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 3dai_1_A DATA FIRST_RESID 979 DATA SEQUENCE SMQEEDTFRE LRIFLRNVTH RLAIDKRFRV FTKPVDPDEV PDYVTVIKQP DATA SEQUENCE MDLSSVISKI DLHKYLTVKD YLRDIDLICS NALEYNPDRD PGDRLIRHRA DATA SEQUENCE CALRDTAYAI IKEELDEDFE QLCEEIQESR 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 979 S HA 0.000 nan 4.470 nan 0.000 0.327 979 S C 0.000 174.601 174.600 0.002 0.000 1.055 979 S CA 0.000 58.201 58.200 0.001 0.000 1.107 979 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 980 M N 0.683 120.284 119.600 0.001 0.000 2.108 980 M HA -0.024 4.456 4.480 0.001 0.000 0.261 980 M C 2.491 178.782 176.300 -0.016 0.000 1.066 980 M CA 3.023 58.324 55.300 0.002 0.000 1.107 980 M CB -2.479 30.123 32.600 0.003 0.000 1.356 980 M HN 0.859 nan 8.290 nan 0.000 0.406 981 Q N -0.270 119.510 119.800 -0.032 0.000 2.096 981 Q HA -0.237 4.104 4.340 0.001 0.000 0.204 981 Q C 2.006 177.942 176.000 -0.107 0.000 0.982 981 Q CA 2.166 57.936 55.803 -0.056 0.000 0.850 981 Q CB -0.705 27.998 28.738 -0.058 0.000 0.901 981 Q HN 0.950 nan 8.270 nan 0.000 0.422 982 E N -0.305 119.820 120.200 -0.124 0.000 2.072 982 E HA -0.130 4.220 4.350 0.001 0.000 0.190 982 E C 2.328 178.784 176.600 -0.240 0.000 0.982 982 E CA 1.180 57.432 56.400 -0.247 0.000 0.803 982 E CB -0.004 29.588 29.700 -0.179 0.000 0.755 982 E HN 0.428 nan 8.360 nan 0.000 0.453 983 E N 0.881 121.059 120.200 -0.037 0.000 2.118 983 E HA -0.181 4.169 4.350 0.001 0.000 0.195 983 E C 1.552 178.172 176.600 0.034 0.000 0.992 983 E CA 1.337 57.776 56.400 0.066 0.000 0.804 983 E CB -0.396 29.353 29.700 0.081 0.000 0.741 983 E HN 0.359 nan 8.360 nan 0.000 0.458 984 D N -0.138 120.257 120.400 -0.009 0.000 2.144 984 D HA -0.075 4.565 4.640 0.001 0.000 0.200 984 D C 2.114 178.422 176.300 0.014 0.000 0.978 984 D CA 1.604 55.609 54.000 0.008 0.000 0.833 984 D CB -0.638 40.163 40.800 0.002 0.000 0.961 984 D HN 0.285 nan 8.370 nan 0.000 0.470 985 T N 0.745 115.242 114.554 -0.094 0.000 2.674 985 T HA -0.141 4.210 4.350 0.001 0.000 0.265 985 T C 1.730 176.412 174.700 -0.030 0.000 1.039 985 T CA 0.853 62.870 62.100 -0.139 0.000 1.150 985 T CB -0.394 68.181 68.868 -0.489 0.000 0.864 985 T HN 0.049 nan 8.240 nan 0.000 0.427 986 F N 1.277 121.231 119.950 0.007 0.000 2.186 986 F HA 0.097 4.624 4.527 0.001 0.000 0.299 986 F C 2.531 178.329 175.800 -0.002 0.000 1.090 986 F CA 0.413 58.408 58.000 -0.008 0.000 1.307 986 F CB -0.689 38.272 39.000 -0.064 0.000 1.019 986 F HN 0.012 nan 8.300 nan 0.000 0.489 987 R N 0.620 121.217 120.500 0.161 0.000 2.081 987 R HA -0.206 4.135 4.340 0.001 0.000 0.235 987 R C 2.257 178.624 176.300 0.112 0.000 1.131 987 R CA 1.812 57.964 56.100 0.087 0.000 0.960 987 R CB -0.386 29.950 30.300 0.061 0.000 0.856 987 R HN 0.385 nan 8.270 nan 0.000 0.436 988 E N 0.184 120.472 120.200 0.146 0.000 2.058 988 E HA -0.244 4.106 4.350 0.001 0.000 0.194 988 E C 1.961 178.659 176.600 0.164 0.000 0.997 988 E CA 1.384 57.856 56.400 0.121 0.000 0.801 988 E CB -0.158 29.603 29.700 0.101 0.000 0.746 988 E HN 0.290 nan 8.360 nan 0.000 0.450 989 L N 1.453 122.895 121.223 0.364 0.000 2.013 989 L HA -0.220 4.120 4.340 0.001 0.000 0.212 989 L C 2.342 179.350 176.870 0.230 0.000 1.073 989 L CA 1.902 56.962 54.840 0.368 0.000 0.753 989 L CB -0.399 41.916 42.059 0.427 0.000 0.890 989 L HN 0.063 nan 8.230 nan 0.000 0.432 990 R N -0.508 120.091 120.500 0.165 0.000 2.091 990 R HA -0.154 4.187 4.340 0.001 0.000 0.238 990 R C 2.307 178.649 176.300 0.069 0.000 1.136 990 R CA 1.958 58.120 56.100 0.103 0.000 0.959 990 R CB -0.644 29.691 30.300 0.058 0.000 0.856 990 R HN 0.437 nan 8.270 nan 0.000 0.437 991 I N 0.133 120.745 120.570 0.070 0.000 2.163 991 I HA -0.311 3.860 4.170 0.001 0.000 0.243 991 I C 2.310 178.438 176.117 0.019 0.000 1.085 991 I CA 1.357 62.679 61.300 0.036 0.000 1.347 991 I CB -0.343 37.676 38.000 0.032 0.000 1.044 991 I HN 0.073 nan 8.210 nan 0.000 0.408 992 F N 1.710 121.602 119.950 -0.096 0.000 2.069 992 F HA -0.232 4.296 4.527 0.001 0.000 0.298 992 F C 2.236 177.937 175.800 -0.165 0.000 1.113 992 F CA 1.748 59.664 58.000 -0.140 0.000 1.214 992 F CB -0.345 38.543 39.000 -0.187 0.000 0.978 992 F HN -0.121 nan 8.300 nan 0.000 0.474 993 L N -0.099 120.990 121.223 -0.224 0.000 2.083 993 L HA -0.205 4.135 4.340 0.001 0.000 0.209 993 L C 2.683 179.375 176.870 -0.297 0.000 1.083 993 L CA 1.405 55.966 54.840 -0.466 0.000 0.752 993 L CB -0.714 41.117 42.059 -0.381 0.000 0.899 993 L HN 0.090 nan 8.230 nan 0.000 0.433 994 R N -0.121 120.303 120.500 -0.126 0.000 2.081 994 R HA -0.175 4.166 4.340 0.001 0.000 0.235 994 R C 2.217 178.478 176.300 -0.064 0.000 1.131 994 R CA 1.561 57.636 56.100 -0.042 0.000 0.960 994 R CB -0.523 29.773 30.300 -0.007 0.000 0.856 994 R HN 0.466 nan 8.270 nan 0.000 0.436 995 N N 0.812 119.425 118.700 -0.146 0.000 2.084 995 N HA -0.136 4.604 4.740 0.001 0.000 0.190 995 N C 1.740 177.162 175.510 -0.146 0.000 1.030 995 N CA 1.473 54.445 53.050 -0.130 0.000 0.849 995 N CB 0.106 38.495 38.487 -0.164 0.000 1.012 995 N HN -0.004 nan 8.380 nan 0.000 0.423 996 V N 1.138 120.843 119.914 -0.348 0.000 2.295 996 V HA -0.189 3.932 4.120 0.001 0.000 0.246 996 V C 2.421 178.472 176.094 -0.072 0.000 1.049 996 V CA 2.068 64.196 62.300 -0.288 0.000 1.024 996 V CB -1.069 30.451 31.823 -0.504 0.000 0.648 996 V HN 0.412 nan 8.190 nan 0.000 0.447 997 T N -1.121 113.418 114.554 -0.025 0.000 2.746 997 T HA -0.255 4.096 4.350 0.001 0.000 0.267 997 T C 1.880 176.638 174.700 0.097 0.000 1.039 997 T CA 1.800 63.957 62.100 0.095 0.000 1.142 997 T CB -0.481 68.479 68.868 0.153 0.000 0.866 997 T HN 0.605 nan 8.240 nan 0.000 0.444 998 H N 1.591 120.666 119.070 0.008 0.000 2.352 998 H HA -0.022 4.535 4.556 0.001 0.000 0.299 998 H C 2.440 177.787 175.328 0.032 0.000 1.097 998 H CA 1.458 57.518 56.048 0.019 0.000 1.311 998 H CB 0.047 29.809 29.762 -0.001 0.000 1.377 998 H HN 0.266 nan 8.280 nan 0.000 0.504 999 R N -0.053 120.460 120.500 0.022 0.000 2.096 999 R HA -0.085 4.255 4.340 0.001 0.000 0.235 999 R C 2.805 179.122 176.300 0.029 0.000 1.127 999 R CA 1.238 57.334 56.100 -0.007 0.000 0.968 999 R CB -0.054 30.264 30.300 0.030 0.000 0.861 999 R HN 0.314 nan 8.270 nan 0.000 0.440 1000 L N -0.377 120.896 121.223 0.083 0.000 2.044 1000 L HA -0.064 4.276 4.340 0.001 0.000 0.205 1000 L C 2.601 179.608 176.870 0.229 0.000 1.075 1000 L CA 1.186 56.158 54.840 0.220 0.000 0.747 1000 L CB -0.592 41.534 42.059 0.111 0.000 0.903 1000 L HN 0.213 nan 8.230 nan 0.000 0.435 1001 A N 0.764 123.631 122.820 0.078 0.000 2.019 1001 A HA -0.131 4.189 4.320 0.001 0.000 0.219 1001 A C 2.133 179.702 177.584 -0.026 0.000 1.164 1001 A CA 1.545 53.612 52.037 0.051 0.000 0.644 1001 A CB -0.754 18.259 19.000 0.022 0.000 0.805 1001 A HN 0.609 nan 8.150 nan 0.000 0.449 1002 I N -3.696 116.788 120.570 -0.144 0.000 3.578 1002 I HA 0.127 4.298 4.170 0.001 0.000 0.295 1002 I C 0.197 176.259 176.117 -0.093 0.000 1.280 1002 I CA -0.097 61.109 61.300 -0.157 0.000 1.347 1002 I CB -0.073 37.759 38.000 -0.280 0.000 1.051 1002 I HN -0.009 nan 8.210 nan 0.000 0.460 1003 D N 2.410 122.773 120.400 -0.061 0.000 2.371 1003 D HA 0.007 4.648 4.640 0.001 0.000 0.256 1003 D C 1.032 177.206 176.300 -0.211 0.000 1.193 1003 D CA 0.124 54.018 54.000 -0.177 0.000 0.881 1003 D CB 1.691 42.300 40.800 -0.317 0.000 1.143 1003 D HN -0.022 nan 8.370 nan 0.000 0.473 1004 K N 3.267 123.550 120.400 -0.195 0.000 2.152 1004 K HA -0.122 4.199 4.320 0.001 0.000 0.206 1004 K C 2.077 178.574 176.600 -0.172 0.000 1.048 1004 K CA 1.043 57.243 56.287 -0.144 0.000 0.933 1004 K CB -0.196 32.237 32.500 -0.110 0.000 0.721 1004 K HN 0.546 nan 8.250 nan 0.000 0.447 1005 R N -0.868 119.438 120.500 -0.324 0.000 2.193 1005 R HA -0.005 4.336 4.340 0.001 0.000 0.229 1005 R C 1.192 177.486 176.300 -0.010 0.000 1.110 1005 R CA 1.254 57.191 56.100 -0.272 0.000 0.988 1005 R CB -0.139 29.860 30.300 -0.502 0.000 0.871 1005 R HN 0.323 nan 8.270 nan 0.000 0.458 1006 F N -0.264 119.722 119.950 0.060 0.000 2.653 1006 F HA 0.279 4.806 4.527 0.001 0.000 0.304 1006 F C 1.869 177.670 175.800 0.001 0.000 1.092 1006 F CA -0.891 57.202 58.000 0.153 0.000 1.279 1006 F CB -0.386 38.751 39.000 0.229 0.000 1.044 1006 F HN -0.138 nan 8.300 nan 0.000 0.564 1007 R N 0.570 121.100 120.500 0.050 0.000 2.117 1007 R HA -0.163 4.177 4.340 0.001 0.000 0.243 1007 R C 2.268 178.501 176.300 -0.111 0.000 1.143 1007 R CA 1.553 57.639 56.100 -0.024 0.000 0.968 1007 R CB -0.553 29.715 30.300 -0.053 0.000 0.863 1007 R HN 0.236 nan 8.270 nan 0.000 0.444 1008 V N 0.486 120.221 119.914 -0.299 0.000 2.594 1008 V HA -0.185 3.936 4.120 0.001 0.000 0.253 1008 V C 0.900 176.751 176.094 -0.405 0.000 1.069 1008 V CA 1.637 63.669 62.300 -0.446 0.000 1.082 1008 V CB -0.334 31.087 31.823 -0.670 0.000 0.680 1008 V HN 0.304 nan 8.190 nan 0.000 0.469 1009 F N 0.469 120.443 119.950 0.040 0.000 2.664 1009 F HA 0.222 4.750 4.527 0.001 0.000 0.303 1009 F C 2.162 177.965 175.800 0.005 0.000 1.092 1009 F CA 0.669 58.674 58.000 0.009 0.000 1.305 1009 F CB -0.887 38.109 39.000 -0.005 0.000 1.054 1009 F HN 0.292 nan 8.300 nan 0.000 0.565 1010 T N -3.031 111.593 114.554 0.116 0.000 3.067 1010 T HA 0.173 4.523 4.350 0.001 0.000 0.257 1010 T C 0.664 175.391 174.700 0.046 0.000 1.105 1010 T CA 0.348 62.498 62.100 0.083 0.000 1.104 1010 T CB 0.098 69.000 68.868 0.057 0.000 0.925 1010 T HN 0.050 nan 8.240 nan 0.000 0.498 1011 K N 1.174 121.585 120.400 0.019 0.000 2.477 1011 K HA 0.557 4.878 4.320 0.001 0.000 0.255 1011 K C -3.100 173.482 176.600 -0.030 0.000 0.952 1011 K CA -2.573 53.710 56.287 -0.006 0.000 0.826 1011 K CB 2.031 34.517 32.500 -0.024 0.000 1.331 1011 K HN -0.109 nan 8.250 nan 0.000 0.437 1012 P HA -0.028 nan 4.420 nan 0.000 0.269 1012 P C -0.687 176.524 177.300 -0.148 0.000 1.217 1012 P CA -0.412 62.645 63.100 -0.073 0.000 0.783 1012 P CB 0.412 32.087 31.700 -0.042 0.000 0.898 1013 V N 2.129 121.873 119.914 -0.283 0.000 2.572 1013 V HA -0.001 4.120 4.120 0.001 0.000 0.291 1013 V C 0.654 176.620 176.094 -0.214 0.000 1.039 1013 V CA 0.200 62.266 62.300 -0.390 0.000 1.055 1013 V CB 0.327 31.581 31.823 -0.948 0.000 0.969 1013 V HN 0.531 nan 8.190 nan 0.000 0.482 1014 D N 7.687 127.999 120.400 -0.147 0.000 2.358 1014 D HA 0.166 4.807 4.640 0.001 0.000 0.258 1014 D C -1.132 175.140 176.300 -0.047 0.000 1.223 1014 D CA -1.761 52.194 54.000 -0.075 0.000 0.886 1014 D CB 1.508 42.275 40.800 -0.054 0.000 1.120 1014 D HN 0.266 nan 8.370 nan 0.000 0.482 1015 P HA -0.106 nan 4.420 nan 0.000 0.225 1015 P C 0.320 177.630 177.300 0.017 0.000 1.148 1015 P CA 0.749 63.855 63.100 0.010 0.000 0.779 1015 P CB 0.505 32.215 31.700 0.016 0.000 0.780 1016 D N 0.451 120.855 120.400 0.006 0.000 2.091 1016 D HA -0.121 4.520 4.640 0.001 0.000 0.199 1016 D C 2.376 178.684 176.300 0.014 0.000 0.980 1016 D CA 1.751 55.757 54.000 0.010 0.000 0.831 1016 D CB -0.888 39.914 40.800 0.003 0.000 0.987 1016 D HN 0.258 nan 8.370 nan 0.000 0.460 1017 E N 1.002 121.205 120.200 0.004 0.000 2.051 1017 E HA -0.037 4.314 4.350 0.001 0.000 0.192 1017 E C 1.358 177.978 176.600 0.033 0.000 0.991 1017 E CA 1.019 57.424 56.400 0.009 0.000 0.799 1017 E CB -0.438 29.256 29.700 -0.010 0.000 0.748 1017 E HN 0.180 nan 8.360 nan 0.000 0.449 1018 V N 1.341 121.275 119.914 0.033 0.000 2.327 1018 V HA 0.254 4.375 4.120 0.001 0.000 0.272 1018 V C -2.024 174.134 176.094 0.107 0.000 1.019 1018 V CA -0.727 61.629 62.300 0.093 0.000 0.814 1018 V CB 1.389 33.262 31.823 0.084 0.000 1.040 1018 V HN 0.251 nan 8.190 nan 0.000 0.440 1019 P HA -0.057 nan 4.420 nan 0.000 0.221 1019 P C 0.857 178.222 177.300 0.108 0.000 1.155 1019 P CA 1.050 64.202 63.100 0.087 0.000 0.812 1019 P CB 0.369 32.108 31.700 0.065 0.000 0.801 1020 D N -1.610 118.878 120.400 0.148 0.000 2.336 1020 D HA -0.151 4.490 4.640 0.001 0.000 0.229 1020 D C 1.647 178.055 176.300 0.180 0.000 1.061 1020 D CA -0.160 53.933 54.000 0.155 0.000 0.875 1020 D CB -0.837 40.061 40.800 0.163 0.000 0.904 1020 D HN 0.138 nan 8.370 nan 0.000 0.525 1021 Y N 1.289 121.599 120.300 0.017 0.000 2.133 1021 Y HA -0.131 4.420 4.550 0.001 0.000 0.287 1021 Y C 2.318 178.153 175.900 -0.108 0.000 1.134 1021 Y CA 1.232 59.217 58.100 -0.192 0.000 1.133 1021 Y CB -0.238 38.022 38.460 -0.334 0.000 0.987 1021 Y HN -0.128 nan 8.280 nan 0.000 0.502 1022 V N 0.112 120.076 119.914 0.082 0.000 2.867 1022 V HA -0.252 3.868 4.120 0.001 0.000 0.260 1022 V C 2.352 178.431 176.094 -0.025 0.000 1.099 1022 V CA 2.265 64.585 62.300 0.033 0.000 1.122 1022 V CB -0.975 30.889 31.823 0.069 0.000 0.708 1022 V HN 0.757 nan 8.190 nan 0.000 0.490 1023 T N -3.850 110.693 114.554 -0.018 0.000 3.031 1023 T HA -0.015 4.335 4.350 0.001 0.000 0.254 1023 T C 1.706 176.384 174.700 -0.036 0.000 1.060 1023 T CA 1.224 63.315 62.100 -0.014 0.000 1.135 1023 T CB 0.230 69.106 68.868 0.014 0.000 0.896 1023 T HN 0.203 nan 8.240 nan 0.000 0.472 1024 V N 1.450 121.332 119.914 -0.054 0.000 2.407 1024 V HA 0.240 4.360 4.120 0.001 0.000 0.245 1024 V C 1.060 177.070 176.094 -0.141 0.000 1.041 1024 V CA 0.644 62.917 62.300 -0.045 0.000 1.040 1024 V CB -0.283 31.603 31.823 0.104 0.000 0.671 1024 V HN 0.483 nan 8.190 nan 0.000 0.455 1025 I N 1.395 121.765 120.570 -0.334 0.000 2.330 1025 I HA 0.308 4.479 4.170 0.001 0.000 0.286 1025 I C 0.897 176.899 176.117 -0.192 0.000 1.025 1025 I CA -0.348 60.738 61.300 -0.356 0.000 1.197 1025 I CB 1.353 38.882 38.000 -0.785 0.000 1.358 1025 I HN 0.156 nan 8.210 nan 0.000 0.467 1026 K N 3.666 124.004 120.400 -0.103 0.000 2.217 1026 K HA -0.033 4.288 4.320 0.001 0.000 0.202 1026 K C 0.685 177.266 176.600 -0.031 0.000 1.051 1026 K CA 0.804 57.059 56.287 -0.053 0.000 0.952 1026 K CB 0.238 32.716 32.500 -0.035 0.000 0.736 1026 K HN 0.533 nan 8.250 nan 0.000 0.453 1027 Q N 0.813 120.597 119.800 -0.028 0.000 2.932 1027 Q HA 0.225 4.566 4.340 0.001 0.000 0.248 1027 Q C -2.689 173.324 176.000 0.021 0.000 0.982 1027 Q CA -1.981 53.821 55.803 -0.001 0.000 0.730 1027 Q CB 1.516 30.254 28.738 -0.001 0.000 1.249 1027 Q HN -0.140 nan 8.270 nan 0.000 0.476 1028 P HA 0.054 nan 4.420 nan 0.000 0.265 1028 P C -0.836 176.514 177.300 0.084 0.000 1.193 1028 P CA 0.073 63.252 63.100 0.133 0.000 0.765 1028 P CB 0.528 32.327 31.700 0.165 0.000 0.823 1029 M N 3.137 122.788 119.600 0.085 0.000 2.470 1029 M HA 0.442 4.922 4.480 0.001 0.000 0.285 1029 M C -1.838 174.492 176.300 0.049 0.000 1.213 1029 M CA -0.476 54.853 55.300 0.047 0.000 0.901 1029 M CB 2.036 34.646 32.600 0.017 0.000 1.718 1029 M HN 0.451 nan 8.290 nan 0.000 0.469 1030 D N 2.981 123.407 120.400 0.042 0.000 2.643 1030 D HA 0.269 4.910 4.640 0.001 0.000 0.283 1030 D C -0.259 176.070 176.300 0.048 0.000 1.242 1030 D CA -0.552 53.484 54.000 0.059 0.000 0.863 1030 D CB 0.768 41.606 40.800 0.064 0.000 1.382 1030 D HN 0.673 nan 8.370 nan 0.000 0.444 1031 L N 0.206 121.468 121.223 0.065 0.000 2.201 1031 L HA -0.099 4.242 4.340 0.001 0.000 0.212 1031 L C 2.428 179.345 176.870 0.078 0.000 1.105 1031 L CA 0.926 55.803 54.840 0.062 0.000 0.775 1031 L CB -0.409 41.697 42.059 0.078 0.000 0.913 1031 L HN 0.341 nan 8.230 nan 0.000 0.440 1032 S N -0.603 115.139 115.700 0.069 0.000 2.383 1032 S HA -0.132 4.339 4.470 0.001 0.000 0.227 1032 S C 2.214 176.854 174.600 0.067 0.000 1.026 1032 S CA 1.421 59.660 58.200 0.065 0.000 0.981 1032 S CB -0.034 63.195 63.200 0.047 0.000 0.818 1032 S HN 0.373 nan 8.310 nan 0.000 0.472 1033 S N 1.182 116.919 115.700 0.062 0.000 2.383 1033 S HA -0.029 4.442 4.470 0.001 0.000 0.227 1033 S C 2.002 176.661 174.600 0.100 0.000 1.026 1033 S CA 0.743 58.980 58.200 0.061 0.000 0.981 1033 S CB -0.342 62.887 63.200 0.048 0.000 0.818 1033 S HN 0.309 nan 8.310 nan 0.000 0.472 1034 V N 2.532 122.523 119.914 0.128 0.000 2.287 1034 V HA -0.168 3.952 4.120 0.001 0.000 0.248 1034 V C 2.225 178.486 176.094 0.278 0.000 1.053 1034 V CA 1.326 63.768 62.300 0.236 0.000 1.027 1034 V CB -0.601 31.300 31.823 0.130 0.000 0.646 1034 V HN 0.428 nan 8.190 nan 0.000 0.447 1035 I N 0.087 120.766 120.570 0.183 0.000 2.179 1035 I HA -0.199 3.972 4.170 0.001 0.000 0.242 1035 I C 2.606 178.801 176.117 0.129 0.000 1.088 1035 I CA 1.692 63.089 61.300 0.160 0.000 1.357 1035 I CB -1.270 36.801 38.000 0.118 0.000 1.051 1035 I HN 0.309 nan 8.210 nan 0.000 0.409 1036 S N 0.717 116.472 115.700 0.092 0.000 2.370 1036 S HA -0.206 4.264 4.470 0.001 0.000 0.226 1036 S C 1.945 176.561 174.600 0.026 0.000 1.033 1036 S CA 1.398 59.629 58.200 0.051 0.000 1.011 1036 S CB -0.170 63.048 63.200 0.031 0.000 0.852 1036 S HN 0.431 nan 8.310 nan 0.000 0.457 1037 K N 0.632 121.039 120.400 0.011 0.000 2.097 1037 K HA 0.024 4.344 4.320 0.001 0.000 0.205 1037 K C 1.977 178.483 176.600 -0.156 0.000 1.050 1037 K CA 1.034 57.228 56.287 -0.156 0.000 0.938 1037 K CB -0.335 31.965 32.500 -0.333 0.000 0.718 1037 K HN 0.340 nan 8.250 nan 0.000 0.442 1038 I N 1.645 122.286 120.570 0.118 0.000 2.127 1038 I HA -0.324 3.847 4.170 0.001 0.000 0.241 1038 I C 1.655 177.868 176.117 0.160 0.000 1.075 1038 I CA 1.380 62.817 61.300 0.229 0.000 1.334 1038 I CB -0.336 37.828 38.000 0.274 0.000 1.040 1038 I HN 0.136 nan 8.210 nan 0.000 0.405 1039 D N 0.712 121.194 120.400 0.136 0.000 2.178 1039 D HA -0.086 4.554 4.640 0.001 0.000 0.202 1039 D C 2.053 178.435 176.300 0.137 0.000 0.974 1039 D CA 1.110 55.199 54.000 0.148 0.000 0.841 1039 D CB -0.183 40.668 40.800 0.085 0.000 0.953 1039 D HN 0.324 nan 8.370 nan 0.000 0.478 1040 L N -0.166 121.081 121.223 0.040 0.000 2.650 1040 L HA 0.067 4.408 4.340 0.001 0.000 0.235 1040 L C -0.082 176.782 176.870 -0.009 0.000 1.149 1040 L CA 0.234 55.039 54.840 -0.059 0.000 0.887 1040 L CB -0.697 41.311 42.059 -0.084 0.000 1.021 1040 L HN 0.240 nan 8.230 nan 0.000 0.441 1041 H N -1.754 117.262 119.070 -0.090 0.000 2.862 1041 H HA -0.152 4.404 4.556 0.001 0.000 0.290 1041 H C 0.931 176.152 175.328 -0.179 0.000 1.211 1041 H CA -0.133 55.851 56.048 -0.108 0.000 1.140 1041 H CB -0.702 29.002 29.762 -0.096 0.000 1.341 1041 H HN 0.318 nan 8.280 nan 0.000 0.392 1042 K N 0.142 120.441 120.400 -0.167 0.000 2.365 1042 K HA 0.041 4.361 4.320 0.001 0.000 0.197 1042 K C -0.007 176.422 176.600 -0.286 0.000 1.042 1042 K CA 0.771 56.877 56.287 -0.302 0.000 0.987 1042 K CB 0.270 32.476 32.500 -0.491 0.000 0.779 1042 K HN 0.323 nan 8.250 nan 0.000 0.484 1043 Y N 0.674 120.984 120.300 0.018 0.000 2.356 1043 Y HA 0.253 4.804 4.550 0.001 0.000 0.334 1043 Y C 1.213 177.085 175.900 -0.047 0.000 0.958 1043 Y CA -0.577 57.540 58.100 0.028 0.000 1.196 1043 Y CB 0.900 39.431 38.460 0.120 0.000 1.137 1043 Y HN -0.234 nan 8.280 nan 0.000 0.485 1044 L N 1.870 123.116 121.223 0.039 0.000 2.590 1044 L HA 0.178 4.519 4.340 0.001 0.000 0.227 1044 L C 0.551 177.501 176.870 0.133 0.000 1.099 1044 L CA 0.326 55.083 54.840 -0.138 0.000 0.872 1044 L CB 0.293 42.140 42.059 -0.352 0.000 1.088 1044 L HN 0.685 nan 8.230 nan 0.000 0.479 1045 T N -5.961 108.682 114.554 0.148 0.000 2.864 1045 T HA 0.238 4.589 4.350 0.001 0.000 0.299 1045 T C 0.456 175.236 174.700 0.134 0.000 1.166 1045 T CA -0.478 61.703 62.100 0.135 0.000 1.007 1045 T CB 2.451 71.376 68.868 0.095 0.000 1.219 1045 T HN -0.325 nan 8.240 nan 0.000 0.506 1046 V N 1.322 121.298 119.914 0.103 0.000 2.515 1046 V HA -0.071 4.050 4.120 0.001 0.000 0.250 1046 V C 2.535 178.678 176.094 0.082 0.000 1.058 1046 V CA 1.819 64.174 62.300 0.092 0.000 1.064 1046 V CB -0.852 31.012 31.823 0.069 0.000 0.675 1046 V HN 0.927 nan 8.190 nan 0.000 0.461 1047 K N -0.403 120.036 120.400 0.065 0.000 2.063 1047 K HA -0.210 4.110 4.320 0.001 0.000 0.208 1047 K C 1.840 178.474 176.600 0.057 0.000 1.048 1047 K CA 1.889 58.207 56.287 0.052 0.000 0.928 1047 K CB -0.337 32.196 32.500 0.055 0.000 0.713 1047 K HN 0.489 nan 8.250 nan 0.000 0.442 1048 D N 0.074 120.535 120.400 0.101 0.000 2.104 1048 D HA -0.197 4.444 4.640 0.001 0.000 0.194 1048 D C 1.756 178.108 176.300 0.086 0.000 0.994 1048 D CA 1.156 55.255 54.000 0.166 0.000 0.830 1048 D CB -0.452 40.527 40.800 0.298 0.000 0.959 1048 D HN 0.212 nan 8.370 nan 0.000 0.452 1049 Y N 1.329 121.461 120.300 -0.280 0.000 2.097 1049 Y HA -0.163 4.388 4.550 0.001 0.000 0.282 1049 Y C 2.222 177.881 175.900 -0.401 0.000 1.152 1049 Y CA 1.399 59.044 58.100 -0.758 0.000 1.136 1049 Y CB -0.471 37.623 38.460 -0.610 0.000 0.975 1049 Y HN -0.089 nan 8.280 nan 0.000 0.498 1050 L N 0.013 121.110 121.223 -0.211 0.000 2.191 1050 L HA -0.214 4.127 4.340 0.001 0.000 0.212 1050 L C 2.719 179.474 176.870 -0.190 0.000 1.103 1050 L CA 1.399 56.063 54.840 -0.294 0.000 0.769 1050 L CB -0.513 41.362 42.059 -0.306 0.000 0.908 1050 L HN 0.196 nan 8.230 nan 0.000 0.438 1051 R N 0.147 120.584 120.500 -0.105 0.000 2.091 1051 R HA -0.190 4.151 4.340 0.001 0.000 0.238 1051 R C 1.793 178.047 176.300 -0.078 0.000 1.136 1051 R CA 1.872 57.947 56.100 -0.043 0.000 0.959 1051 R CB -0.052 30.257 30.300 0.014 0.000 0.856 1051 R HN 0.302 nan 8.270 nan 0.000 0.437 1052 D N 0.073 120.393 120.400 -0.133 0.000 2.149 1052 D HA -0.104 4.537 4.640 0.001 0.000 0.201 1052 D C 1.854 178.011 176.300 -0.237 0.000 0.972 1052 D CA 0.701 54.619 54.000 -0.137 0.000 0.835 1052 D CB -0.017 40.752 40.800 -0.052 0.000 0.966 1052 D HN 0.160 nan 8.370 nan 0.000 0.476 1053 I N 1.536 121.866 120.570 -0.399 0.000 2.163 1053 I HA -0.226 3.944 4.170 0.001 0.000 0.243 1053 I C 1.787 177.776 176.117 -0.214 0.000 1.085 1053 I CA 1.318 62.401 61.300 -0.362 0.000 1.347 1053 I CB -0.989 36.745 38.000 -0.444 0.000 1.044 1053 I HN 0.002 nan 8.210 nan 0.000 0.408 1054 D N 0.475 120.801 120.400 -0.123 0.000 2.149 1054 D HA -0.181 4.460 4.640 0.001 0.000 0.198 1054 D C 2.195 178.448 176.300 -0.078 0.000 0.990 1054 D CA 0.940 54.907 54.000 -0.054 0.000 0.839 1054 D CB -0.129 40.681 40.800 0.016 0.000 0.948 1054 D HN 0.187 nan 8.370 nan 0.000 0.460 1055 L N 0.869 122.044 121.223 -0.080 0.000 2.056 1055 L HA -0.059 4.282 4.340 0.001 0.000 0.207 1055 L C 2.191 179.019 176.870 -0.071 0.000 1.078 1055 L CA 1.098 55.904 54.840 -0.057 0.000 0.749 1055 L CB -0.444 41.593 42.059 -0.036 0.000 0.901 1055 L HN -0.018 nan 8.230 nan 0.000 0.433 1056 I N -1.428 119.068 120.570 -0.124 0.000 2.151 1056 I HA -0.433 3.738 4.170 0.001 0.000 0.243 1056 I C 2.776 178.749 176.117 -0.239 0.000 1.080 1056 I CA 1.657 62.853 61.300 -0.173 0.000 1.339 1056 I CB -0.690 37.141 38.000 -0.281 0.000 1.039 1056 I HN 0.484 nan 8.210 nan 0.000 0.409 1057 C N 0.895 120.034 119.300 -0.268 0.000 2.462 1057 C HA -0.160 4.300 4.460 0.001 0.000 0.278 1057 C C 3.460 178.389 174.990 -0.100 0.000 1.253 1057 C CA 1.562 60.436 59.018 -0.241 0.000 1.713 1057 C CB -1.043 26.570 27.740 -0.213 0.000 2.049 1057 C HN 0.684 nan 8.230 nan 0.000 0.477 1058 S N 1.377 117.038 115.700 -0.066 0.000 2.382 1058 S HA -0.173 4.297 4.470 0.001 0.000 0.228 1058 S C 1.587 176.196 174.600 0.015 0.000 1.027 1058 S CA 1.876 60.063 58.200 -0.022 0.000 0.991 1058 S CB -0.815 62.372 63.200 -0.022 0.000 0.823 1058 S HN 0.700 nan 8.310 nan 0.000 0.469 1059 N N 2.751 121.465 118.700 0.024 0.000 2.120 1059 N HA 0.064 4.804 4.740 0.001 0.000 0.188 1059 N C 1.954 177.565 175.510 0.168 0.000 1.024 1059 N CA 1.578 54.673 53.050 0.075 0.000 0.852 1059 N CB -0.996 37.550 38.487 0.098 0.000 1.003 1059 N HN 0.630 nan 8.380 nan 0.000 0.424 1060 A N 0.988 123.908 122.820 0.166 0.000 1.898 1060 A HA -0.024 4.297 4.320 0.001 0.000 0.216 1060 A C 2.299 180.003 177.584 0.200 0.000 1.181 1060 A CA 0.855 53.045 52.037 0.254 0.000 0.620 1060 A CB -0.638 18.538 19.000 0.292 0.000 0.819 1060 A HN 0.223 nan 8.150 nan 0.000 0.442 1061 L N -0.866 120.425 121.223 0.114 0.000 2.093 1061 L HA -0.160 4.180 4.340 0.001 0.000 0.208 1061 L C 2.640 179.560 176.870 0.083 0.000 1.085 1061 L CA 1.717 56.608 54.840 0.086 0.000 0.755 1061 L CB -0.622 41.462 42.059 0.042 0.000 0.904 1061 L HN 0.575 nan 8.230 nan 0.000 0.435 1062 E N 0.058 120.311 120.200 0.089 0.000 2.047 1062 E HA -0.265 4.085 4.350 0.001 0.000 0.191 1062 E C 2.155 178.817 176.600 0.104 0.000 0.987 1062 E CA 1.291 57.736 56.400 0.075 0.000 0.799 1062 E CB -0.110 29.625 29.700 0.059 0.000 0.752 1062 E HN 0.422 nan 8.360 nan 0.000 0.449 1063 Y N 1.017 121.339 120.300 0.037 0.000 2.516 1063 Y HA 0.046 4.597 4.550 0.001 0.000 0.291 1063 Y C 0.249 176.199 175.900 0.082 0.000 1.131 1063 Y CA 0.908 59.041 58.100 0.056 0.000 1.281 1063 Y CB 0.491 39.035 38.460 0.140 0.000 1.013 1063 Y HN -0.019 nan 8.280 nan 0.000 0.554 1064 N N 0.784 119.538 118.700 0.090 0.000 2.723 1064 N HA 0.170 4.911 4.740 0.001 0.000 0.290 1064 N C -2.586 172.944 175.510 0.033 0.000 1.882 1064 N CA -0.757 52.318 53.050 0.043 0.000 0.851 1064 N CB 1.048 39.620 38.487 0.141 0.000 1.234 1064 N HN 0.210 nan 8.380 nan 0.000 0.491 1065 P HA 0.158 nan 4.420 nan 0.000 0.261 1065 P C -0.202 177.098 177.300 0.002 0.000 1.268 1065 P CA 0.337 63.440 63.100 0.005 0.000 0.833 1065 P CB 0.597 32.291 31.700 -0.010 0.000 1.231 1066 D N 0.684 121.080 120.400 -0.006 0.000 2.354 1066 D HA 0.107 4.747 4.640 0.001 0.000 0.247 1066 D C 1.484 177.787 176.300 0.006 0.000 1.138 1066 D CA -0.182 53.814 54.000 -0.007 0.000 0.958 1066 D CB 0.835 41.623 40.800 -0.019 0.000 1.144 1066 D HN 0.015 nan 8.370 nan 0.000 0.458 1067 R N 0.067 120.569 120.500 0.004 0.000 2.299 1067 R HA 0.021 4.361 4.340 0.001 0.000 0.197 1067 R C 0.218 176.523 176.300 0.008 0.000 0.971 1067 R CA 0.141 56.245 56.100 0.008 0.000 1.030 1067 R CB -0.366 29.937 30.300 0.005 0.000 0.932 1067 R HN 0.400 nan 8.270 nan 0.000 0.477 1068 D N 0.749 121.152 120.400 0.006 0.000 2.382 1068 D HA 0.017 4.658 4.640 0.001 0.000 0.240 1068 D C -1.624 174.683 176.300 0.011 0.000 1.146 1068 D CA -1.643 52.360 54.000 0.005 0.000 0.897 1068 D CB 1.025 41.826 40.800 0.002 0.000 1.197 1068 D HN -0.113 nan 8.370 nan 0.000 0.432 1069 P HA -0.085 nan 4.420 nan 0.000 0.216 1069 P C 1.591 178.901 177.300 0.016 0.000 1.150 1069 P CA 1.773 64.878 63.100 0.008 0.000 0.837 1069 P CB -0.099 31.602 31.700 0.001 0.000 0.786 1070 G N -0.297 108.513 108.800 0.017 0.000 2.418 1070 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 1070 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 1070 G C 1.212 176.137 174.900 0.043 0.000 1.158 1070 G CA 1.019 46.133 45.100 0.024 0.000 0.771 1070 G HN 0.184 nan 8.290 nan 0.000 0.545 1071 D N 0.049 120.474 120.400 0.041 0.000 2.103 1071 D HA 0.008 4.648 4.640 0.001 0.000 0.199 1071 D C 2.727 179.072 176.300 0.074 0.000 0.978 1071 D CA 0.517 54.551 54.000 0.057 0.000 0.829 1071 D CB -0.156 40.664 40.800 0.033 0.000 0.981 1071 D HN 0.188 nan 8.370 nan 0.000 0.464 1072 R N -0.161 120.375 120.500 0.059 0.000 2.096 1072 R HA -0.086 4.255 4.340 0.001 0.000 0.235 1072 R C 2.101 178.465 176.300 0.105 0.000 1.127 1072 R CA 0.475 56.619 56.100 0.074 0.000 0.968 1072 R CB -0.316 30.011 30.300 0.046 0.000 0.861 1072 R HN 0.159 nan 8.270 nan 0.000 0.440 1073 L N 1.049 122.323 121.223 0.084 0.000 2.005 1073 L HA -0.119 4.222 4.340 0.001 0.000 0.207 1073 L C 2.093 179.062 176.870 0.166 0.000 1.072 1073 L CA 1.512 56.413 54.840 0.100 0.000 0.744 1073 L CB -0.461 41.629 42.059 0.051 0.000 0.895 1073 L HN 0.124 nan 8.230 nan 0.000 0.433 1074 I N -0.803 119.853 120.570 0.144 0.000 2.208 1074 I HA -0.335 3.836 4.170 0.001 0.000 0.245 1074 I C 2.584 178.873 176.117 0.287 0.000 1.097 1074 I CA 1.349 62.767 61.300 0.197 0.000 1.363 1074 I CB -0.170 37.928 38.000 0.163 0.000 1.051 1074 I HN 0.305 nan 8.210 nan 0.000 0.413 1075 R N -0.667 119.963 120.500 0.215 0.000 2.092 1075 R HA -0.201 4.139 4.340 0.001 0.000 0.231 1075 R C 2.403 178.810 176.300 0.178 0.000 1.119 1075 R CA 1.394 57.602 56.100 0.179 0.000 0.970 1075 R CB -0.784 29.593 30.300 0.128 0.000 0.864 1075 R HN 0.571 nan 8.270 nan 0.000 0.440 1076 H N 1.413 120.557 119.070 0.122 0.000 2.353 1076 H HA -0.050 4.507 4.556 0.001 0.000 0.300 1076 H C 1.906 177.341 175.328 0.178 0.000 1.090 1076 H CA 1.620 57.739 56.048 0.117 0.000 1.327 1076 H CB 0.259 30.076 29.762 0.092 0.000 1.383 1076 H HN 0.101 nan 8.280 nan 0.000 0.508 1077 R N 0.088 120.785 120.500 0.328 0.000 2.075 1077 R HA -0.052 4.288 4.340 0.001 0.000 0.232 1077 R C 2.687 179.243 176.300 0.428 0.000 1.126 1077 R CA 1.012 57.385 56.100 0.456 0.000 0.963 1077 R CB -0.229 30.370 30.300 0.497 0.000 0.858 1077 R HN 0.272 nan 8.270 nan 0.000 0.435 1078 A N 0.727 123.735 122.820 0.313 0.000 1.883 1078 A HA -0.219 4.102 4.320 0.001 0.000 0.217 1078 A C 2.383 179.852 177.584 -0.191 0.000 1.186 1078 A CA 1.663 53.618 52.037 -0.137 0.000 0.624 1078 A CB -0.974 17.999 19.000 -0.045 0.000 0.822 1078 A HN 0.473 nan 8.150 nan 0.000 0.444 1079 C N -1.143 118.104 119.300 -0.089 0.000 2.425 1079 C HA 0.091 4.551 4.460 0.001 0.000 0.277 1079 C C 3.319 178.239 174.990 -0.117 0.000 1.280 1079 C CA 0.703 59.652 59.018 -0.116 0.000 1.744 1079 C CB -1.368 26.306 27.740 -0.110 0.000 1.989 1079 C HN 0.703 nan 8.230 nan 0.000 0.491 1080 A N 0.189 122.963 122.820 -0.076 0.000 1.898 1080 A HA -0.111 4.210 4.320 0.001 0.000 0.216 1080 A C 2.035 179.613 177.584 -0.010 0.000 1.181 1080 A CA 1.576 53.641 52.037 0.047 0.000 0.620 1080 A CB -0.643 18.492 19.000 0.224 0.000 0.819 1080 A HN 0.510 nan 8.150 nan 0.000 0.442 1081 L N 0.005 120.999 121.223 -0.382 0.000 2.012 1081 L HA -0.180 4.161 4.340 0.001 0.000 0.210 1081 L C 2.479 179.093 176.870 -0.427 0.000 1.073 1081 L CA 2.553 56.798 54.840 -0.991 0.000 0.748 1081 L CB -0.538 40.821 42.059 -1.166 0.000 0.891 1081 L HN 0.468 nan 8.230 nan 0.000 0.431 1082 R N -0.580 119.754 120.500 -0.276 0.000 2.070 1082 R HA -0.185 4.155 4.340 0.001 0.000 0.233 1082 R C 1.957 178.294 176.300 0.062 0.000 1.137 1082 R CA 2.111 58.159 56.100 -0.086 0.000 0.945 1082 R CB -0.499 29.742 30.300 -0.097 0.000 0.845 1082 R HN 0.447 nan 8.270 nan 0.000 0.430 1083 D N -0.343 120.056 120.400 -0.003 0.000 2.117 1083 D HA -0.113 4.527 4.640 0.001 0.000 0.197 1083 D C 1.833 178.191 176.300 0.097 0.000 0.987 1083 D CA 1.753 55.777 54.000 0.040 0.000 0.829 1083 D CB -0.514 40.285 40.800 -0.001 0.000 0.961 1083 D HN 0.289 nan 8.370 nan 0.000 0.460 1084 T N 0.819 115.421 114.554 0.079 0.000 2.684 1084 T HA -0.159 4.192 4.350 0.001 0.000 0.267 1084 T C 2.033 176.788 174.700 0.093 0.000 1.036 1084 T CA 1.741 63.907 62.100 0.111 0.000 1.148 1084 T CB -0.392 68.594 68.868 0.195 0.000 0.863 1084 T HN 0.213 nan 8.240 nan 0.000 0.436 1085 A N 0.419 123.269 122.820 0.050 0.000 1.883 1085 A HA -0.117 4.203 4.320 0.001 0.000 0.217 1085 A C 2.088 179.703 177.584 0.051 0.000 1.186 1085 A CA 1.572 53.629 52.037 0.033 0.000 0.624 1085 A CB -1.179 17.795 19.000 -0.042 0.000 0.822 1085 A HN 0.561 nan 8.150 nan 0.000 0.444 1086 Y N -0.117 120.195 120.300 0.021 0.000 2.207 1086 Y HA -0.146 4.405 4.550 0.001 0.000 0.287 1086 Y C 2.906 178.836 175.900 0.050 0.000 1.156 1086 Y CA 1.248 59.369 58.100 0.036 0.000 1.182 1086 Y CB -0.377 38.088 38.460 0.008 0.000 0.979 1086 Y HN 0.350 nan 8.280 nan 0.000 0.521 1087 A N -0.080 122.854 122.820 0.191 0.000 1.898 1087 A HA -0.135 4.185 4.320 0.001 0.000 0.216 1087 A C 2.215 179.864 177.584 0.108 0.000 1.181 1087 A CA 1.577 53.691 52.037 0.130 0.000 0.620 1087 A CB -0.974 18.088 19.000 0.104 0.000 0.819 1087 A HN 0.457 nan 8.150 nan 0.000 0.442 1088 I N -0.212 120.419 120.570 0.102 0.000 2.127 1088 I HA -0.258 3.913 4.170 0.001 0.000 0.241 1088 I C 2.145 178.354 176.117 0.152 0.000 1.075 1088 I CA 1.034 62.394 61.300 0.100 0.000 1.334 1088 I CB -0.368 37.667 38.000 0.058 0.000 1.040 1088 I HN 0.208 nan 8.210 nan 0.000 0.405 1089 I N 0.922 121.588 120.570 0.160 0.000 2.208 1089 I HA -0.320 3.850 4.170 0.001 0.000 0.245 1089 I C 2.463 178.646 176.117 0.110 0.000 1.097 1089 I CA 1.531 62.945 61.300 0.191 0.000 1.363 1089 I CB -1.244 36.819 38.000 0.105 0.000 1.051 1089 I HN 0.247 nan 8.210 nan 0.000 0.413 1090 K N 0.434 120.894 120.400 0.102 0.000 2.057 1090 K HA -0.232 4.089 4.320 0.001 0.000 0.207 1090 K C 2.137 178.774 176.600 0.062 0.000 1.049 1090 K CA 1.725 58.061 56.287 0.082 0.000 0.931 1090 K CB -0.003 32.555 32.500 0.097 0.000 0.714 1090 K HN 0.324 nan 8.250 nan 0.000 0.440 1091 E N -0.016 120.227 120.200 0.071 0.000 2.112 1091 E HA -0.119 4.232 4.350 0.001 0.000 0.190 1091 E C 1.065 177.695 176.600 0.049 0.000 0.979 1091 E CA 1.091 57.524 56.400 0.056 0.000 0.814 1091 E CB 0.367 30.103 29.700 0.061 0.000 0.762 1091 E HN 0.346 nan 8.360 nan 0.000 0.460 1092 E N -0.576 119.672 120.200 0.080 0.000 2.490 1092 E HA 0.085 4.435 4.350 0.001 0.000 0.209 1092 E C -0.475 176.087 176.600 -0.064 0.000 0.971 1092 E CA -0.283 56.166 56.400 0.083 0.000 0.988 1092 E CB 0.816 30.651 29.700 0.225 0.000 1.029 1092 E HN 0.049 nan 8.360 nan 0.000 0.496 1093 L N 2.562 123.697 121.223 -0.146 0.000 2.257 1093 L HA 0.191 4.531 4.340 0.001 0.000 0.290 1093 L C -0.360 176.405 176.870 -0.176 0.000 1.044 1093 L CA -0.379 54.221 54.840 -0.401 0.000 0.810 1093 L CB 0.965 42.755 42.059 -0.450 0.000 1.193 1093 L HN -0.148 nan 8.230 nan 0.000 0.425 1094 D N 3.513 123.814 120.400 -0.165 0.000 2.425 1094 D HA -0.049 4.592 4.640 0.001 0.000 0.247 1094 D C 0.733 177.038 176.300 0.008 0.000 1.147 1094 D CA 0.304 54.274 54.000 -0.050 0.000 0.879 1094 D CB 1.064 41.847 40.800 -0.029 0.000 1.179 1094 D HN 0.697 nan 8.370 nan 0.000 0.456 1095 E N 2.130 122.333 120.200 0.005 0.000 2.160 1095 E HA -0.180 4.171 4.350 0.001 0.000 0.195 1095 E C 0.867 177.474 176.600 0.010 0.000 0.991 1095 E CA 0.915 57.321 56.400 0.010 0.000 0.810 1095 E CB 0.300 30.004 29.700 0.007 0.000 0.742 1095 E HN 0.495 nan 8.360 nan 0.000 0.466 1096 D N -0.187 120.224 120.400 0.018 0.000 2.194 1096 D HA -0.103 4.538 4.640 0.001 0.000 0.204 1096 D C 1.533 177.831 176.300 -0.003 0.000 0.964 1096 D CA 0.456 54.457 54.000 0.003 0.000 0.846 1096 D CB -0.167 40.637 40.800 0.006 0.000 0.962 1096 D HN 0.110 nan 8.370 nan 0.000 0.490 1097 F N 2.006 121.901 119.950 -0.092 0.000 2.102 1097 F HA -0.181 4.346 4.527 0.000 0.000 0.298 1097 F C 2.304 178.043 175.800 -0.101 0.000 1.105 1097 F CA 1.375 59.308 58.000 -0.112 0.000 1.239 1097 F CB 0.093 39.001 39.000 -0.153 0.000 0.991 1097 F HN -0.216 nan 8.300 nan 0.000 0.474 1098 E N 0.444 120.631 120.200 -0.023 0.000 2.077 1098 E HA -0.270 4.081 4.350 0.001 0.000 0.193 1098 E C 2.122 178.653 176.600 -0.115 0.000 0.989 1098 E CA 1.595 57.954 56.400 -0.067 0.000 0.800 1098 E CB -0.529 29.177 29.700 0.009 0.000 0.746 1098 E HN 0.483 nan 8.360 nan 0.000 0.452 1099 Q N -0.149 119.597 119.800 -0.090 0.000 2.084 1099 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 1099 Q C 2.097 178.024 176.000 -0.122 0.000 0.978 1099 Q CA 1.530 57.287 55.803 -0.078 0.000 0.844 1099 Q CB -0.683 28.024 28.738 -0.051 0.000 0.898 1099 Q HN 0.409 nan 8.270 nan 0.000 0.426 1100 L N -0.188 120.919 121.223 -0.194 0.000 1.990 1100 L HA -0.225 4.116 4.340 0.001 0.000 0.213 1100 L C 2.243 178.946 176.870 -0.278 0.000 1.072 1100 L CA 2.002 56.692 54.840 -0.251 0.000 0.755 1100 L CB -1.171 40.685 42.059 -0.339 0.000 0.889 1100 L HN 0.426 nan 8.230 nan 0.000 0.432 1101 C N -0.232 118.853 119.300 -0.358 0.000 2.401 1101 C HA -0.193 4.267 4.460 0.001 0.000 0.276 1101 C C 2.593 177.584 174.990 0.001 0.000 1.233 1101 C CA 1.231 60.134 59.018 -0.192 0.000 1.753 1101 C CB -1.083 26.574 27.740 -0.139 0.000 2.029 1101 C HN 0.603 nan 8.230 nan 0.000 0.478 1102 E N 0.245 120.426 120.200 -0.030 0.000 2.106 1102 E HA -0.176 4.174 4.350 0.001 0.000 0.192 1102 E C 2.103 178.708 176.600 0.008 0.000 0.984 1102 E CA 1.006 57.413 56.400 0.010 0.000 0.806 1102 E CB -0.174 29.525 29.700 -0.002 0.000 0.750 1102 E HN 0.684 nan 8.360 nan 0.000 0.458 1103 E N 0.519 120.702 120.200 -0.029 0.000 2.107 1103 E HA -0.133 4.217 4.350 0.001 0.000 0.191 1103 E C 2.140 178.734 176.600 -0.010 0.000 0.982 1103 E CA 0.655 57.039 56.400 -0.026 0.000 0.809 1103 E CB 0.000 29.671 29.700 -0.048 0.000 0.756 1103 E HN 0.270 nan 8.360 nan 0.000 0.459 1104 I N 1.158 121.715 120.570 -0.021 0.000 2.179 1104 I HA -0.297 3.874 4.170 0.001 0.000 0.242 1104 I C 2.841 179.046 176.117 0.147 0.000 1.088 1104 I CA 1.126 62.441 61.300 0.026 0.000 1.357 1104 I CB -0.351 37.592 38.000 -0.095 0.000 1.051 1104 I HN 0.147 nan 8.210 nan 0.000 0.409 1105 Q N 1.183 121.106 119.800 0.204 0.000 2.061 1105 Q HA -0.281 4.060 4.340 0.001 0.000 0.204 1105 Q C 2.054 178.100 176.000 0.076 0.000 0.984 1105 Q CA 2.011 57.908 55.803 0.156 0.000 0.846 1105 Q CB -0.071 28.741 28.738 0.123 0.000 0.902 1105 Q HN 0.516 nan 8.270 nan 0.000 0.421 1106 E N -0.036 120.196 120.200 0.053 0.000 2.209 1106 E HA -0.149 4.202 4.350 0.001 0.000 0.196 1106 E C 1.885 178.502 176.600 0.028 0.000 0.993 1106 E CA 1.305 57.724 56.400 0.032 0.000 0.819 1106 E CB -0.009 29.703 29.700 0.020 0.000 0.745 1106 E HN 0.401 nan 8.360 nan 0.000 0.477 1107 S N -0.189 115.531 115.700 0.034 0.000 2.522 1107 S HA 0.049 4.519 4.470 0.001 0.000 0.227 1107 S C 0.989 175.609 174.600 0.033 0.000 0.986 1107 S CA -0.149 58.067 58.200 0.027 0.000 0.929 1107 S CB 0.214 63.427 63.200 0.021 0.000 0.769 1107 S HN -0.016 nan 8.310 nan 0.000 0.529 1108 R N 0.000 120.527 120.500 0.044 0.000 2.786 1108 R HA 0.000 4.341 4.340 0.001 0.000 0.208 1108 R CA 0.000 56.123 56.100 0.038 0.000 0.921 1108 R CB 0.000 30.328 30.300 0.047 0.000 0.687 1108 R HN 0.000 nan 8.270 nan 0.000 0.535