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 3nf5_1_B DATA FIRST_RESID 880 DATA SEQUENCE SLDGIDDLEF VDENYYISPS LDTLATLSKY EIQKVENLVV GNKQYGKIEF DATA SEQUENCE LDPVDLSDIP LGSICDDLVV FQPXSVLLYN XXXXVPEKGK GLNVRARISC DATA SEQUENCE YNCYPLDKST RKPIKDPNHR IXERYSEKLK KIPHTHFESY DPASGTYCFT DATA SEQUENCE VDHALE 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 880 S HA 0.000 nan 4.470 nan 0.000 0.327 880 S C 0.000 174.682 174.600 0.137 0.000 1.055 880 S CA 0.000 58.281 58.200 0.135 0.000 1.107 880 S CB 0.000 63.322 63.200 0.203 0.000 0.593 881 L N 2.609 123.908 121.223 0.127 0.000 3.678 881 L HA -0.275 4.138 4.340 0.122 0.000 0.425 881 L C 0.546 177.451 176.870 0.060 0.000 1.240 881 L CA 1.079 55.973 54.840 0.090 0.000 0.876 881 L CB -1.679 40.434 42.059 0.091 0.000 1.766 881 L HN 0.772 nan 8.230 nan 0.000 0.917 882 D N -0.990 119.441 120.400 0.052 0.000 2.249 882 D HA 0.299 5.013 4.640 0.122 0.000 0.205 882 D C 1.175 177.491 176.300 0.027 0.000 0.962 882 D CA 1.047 55.069 54.000 0.036 0.000 0.860 882 D CB 0.259 41.078 40.800 0.033 0.000 0.955 882 D HN 0.488 nan 8.370 nan 0.000 0.505 883 G N -0.023 108.793 108.800 0.028 0.000 2.646 883 G HA2 0.385 4.419 3.960 0.122 0.000 0.291 883 G HA3 0.385 4.419 3.960 0.122 0.000 0.291 883 G C 0.123 175.035 174.900 0.021 0.000 1.445 883 G CA -0.700 44.413 45.100 0.021 0.000 0.814 883 G HN 0.195 nan 8.290 nan 0.000 0.495 884 I N -1.401 119.179 120.570 0.016 0.000 3.291 884 I HA 0.084 4.327 4.170 0.122 0.000 0.279 884 I C 1.580 177.707 176.117 0.017 0.000 1.294 884 I CA 0.940 62.249 61.300 0.015 0.000 1.428 884 I CB -0.149 37.857 38.000 0.011 0.000 1.070 884 I HN 0.416 nan 8.210 nan 0.000 0.478 885 D N 0.984 121.394 120.400 0.017 0.000 2.263 885 D HA -0.193 4.520 4.640 0.122 0.000 0.208 885 D C 0.345 176.658 176.300 0.021 0.000 0.971 885 D CA 0.881 54.891 54.000 0.017 0.000 0.867 885 D CB -0.276 40.533 40.800 0.015 0.000 0.929 885 D HN 0.482 nan 8.370 nan 0.000 0.492 886 D N -0.310 120.106 120.400 0.027 0.000 2.478 886 D HA 0.182 4.895 4.640 0.122 0.000 0.240 886 D C -0.065 176.263 176.300 0.046 0.000 1.364 886 D CA -0.519 53.502 54.000 0.034 0.000 0.987 886 D CB 0.931 41.752 40.800 0.034 0.000 1.328 886 D HN -0.037 nan 8.370 nan 0.000 0.584 887 L N 2.427 123.679 121.223 0.048 0.000 2.818 887 L HA 0.291 4.705 4.340 0.122 0.000 0.243 887 L C 0.673 177.598 176.870 0.091 0.000 1.185 887 L CA -0.197 54.678 54.840 0.058 0.000 0.988 887 L CB 0.179 42.260 42.059 0.037 0.000 1.292 887 L HN 0.220 nan 8.230 nan 0.000 0.519 888 E N 0.900 121.157 120.200 0.095 0.000 2.360 888 E HA 0.221 4.644 4.350 0.122 0.000 0.269 888 E C -1.147 175.572 176.600 0.198 0.000 1.022 888 E CA 0.099 56.569 56.400 0.116 0.000 0.887 888 E CB 1.039 30.782 29.700 0.072 0.000 0.990 888 E HN -0.011 nan 8.360 nan 0.000 0.426 889 F N 3.366 123.331 119.950 0.023 0.000 2.574 889 F HA 0.383 4.981 4.527 0.119 0.000 0.313 889 F C -1.136 174.685 175.800 0.034 0.000 1.130 889 F CA -0.810 57.208 58.000 0.030 0.000 0.936 889 F CB 1.231 40.250 39.000 0.032 0.000 1.219 889 F HN 0.211 nan 8.300 nan 0.000 0.445 890 V N 1.953 121.530 119.914 -0.561 0.000 3.001 890 V HA 0.512 4.706 4.120 0.122 0.000 0.314 890 V C -0.507 175.153 176.094 -0.725 0.000 1.099 890 V CA -0.925 61.119 62.300 -0.427 0.000 0.989 890 V CB 1.701 33.406 31.823 -0.198 0.000 1.040 890 V HN 0.807 nan 8.190 nan 0.000 0.434 891 D N 1.515 121.724 120.400 -0.318 0.000 2.525 891 D HA 0.008 4.722 4.640 0.122 0.000 0.235 891 D C 0.798 177.008 176.300 -0.151 0.000 1.137 891 D CA 0.628 54.529 54.000 -0.166 0.000 0.868 891 D CB 1.403 42.263 40.800 0.100 0.000 1.180 891 D HN 0.816 nan 8.370 nan 0.000 0.465 892 E N 2.273 122.417 120.200 -0.092 0.000 2.340 892 E HA 0.005 4.429 4.350 0.122 0.000 0.194 892 E C 0.836 177.444 176.600 0.014 0.000 0.996 892 E CA 0.147 56.515 56.400 -0.054 0.000 0.869 892 E CB 0.433 30.133 29.700 -0.001 0.000 0.835 892 E HN 0.423 nan 8.360 nan 0.000 0.493 893 N N -0.507 118.233 118.700 0.067 0.000 2.445 893 N HA 0.026 4.840 4.740 0.122 0.000 0.204 893 N C -0.216 175.310 175.510 0.027 0.000 1.098 893 N CA 0.150 53.204 53.050 0.006 0.000 0.859 893 N CB 0.447 38.887 38.487 -0.078 0.000 1.249 893 N HN 0.028 nan 8.380 nan 0.000 0.462 894 Y N 1.181 121.561 120.300 0.134 0.000 2.336 894 Y HA 0.177 4.801 4.550 0.124 0.000 0.331 894 Y C 0.065 176.091 175.900 0.210 0.000 1.211 894 Y CA -0.198 57.983 58.100 0.135 0.000 1.346 894 Y CB 0.365 38.879 38.460 0.090 0.000 1.271 894 Y HN 0.064 nan 8.280 nan 0.000 0.538 895 Y N 0.968 121.378 120.300 0.184 0.000 2.597 895 Y HA 0.774 5.396 4.550 0.120 0.000 0.340 895 Y C -1.790 174.190 175.900 0.134 0.000 1.097 895 Y CA -1.807 56.364 58.100 0.118 0.000 1.037 895 Y CB 1.422 39.909 38.460 0.046 0.000 1.305 895 Y HN 0.530 nan 8.280 nan 0.000 0.463 896 I N 2.085 122.756 120.570 0.167 0.000 2.686 896 I HA 0.681 4.924 4.170 0.122 0.000 0.295 896 I C -1.563 174.644 176.117 0.150 0.000 1.114 896 I CA -0.513 60.842 61.300 0.092 0.000 1.038 896 I CB 2.216 40.261 38.000 0.074 0.000 1.238 896 I HN 0.804 nan 8.210 nan 0.000 0.420 897 S N 8.214 123.990 115.700 0.127 0.000 2.614 897 S HA 0.644 5.188 4.470 0.122 0.000 0.288 897 S C -2.787 171.863 174.600 0.084 0.000 1.137 897 S CA -1.370 56.899 58.200 0.115 0.000 0.992 897 S CB 1.752 65.037 63.200 0.141 0.000 1.026 897 S HN 0.426 nan 8.310 nan 0.000 0.486 898 P HA 0.111 nan 4.420 nan 0.000 0.270 898 P C -0.287 177.044 177.300 0.053 0.000 1.227 898 P CA -0.142 62.989 63.100 0.050 0.000 0.788 898 P CB 0.239 31.958 31.700 0.032 0.000 0.926 899 S N 0.561 116.289 115.700 0.047 0.000 2.563 899 S HA 0.005 4.549 4.470 0.122 0.000 0.284 899 S C 1.863 176.482 174.600 0.033 0.000 1.331 899 S CA -0.370 57.856 58.200 0.044 0.000 1.047 899 S CB -0.259 62.961 63.200 0.033 0.000 0.859 899 S HN 0.332 nan 8.310 nan 0.000 0.514 900 L N 1.752 122.994 121.223 0.032 0.000 2.079 900 L HA -0.172 4.241 4.340 0.122 0.000 0.210 900 L C 1.866 178.744 176.870 0.013 0.000 1.081 900 L CA 1.184 56.036 54.840 0.020 0.000 0.752 900 L CB -0.453 41.617 42.059 0.018 0.000 0.896 900 L HN 0.599 nan 8.230 nan 0.000 0.433 901 D N -0.781 119.628 120.400 0.015 0.000 2.178 901 D HA -0.125 4.588 4.640 0.122 0.000 0.202 901 D C 2.142 178.447 176.300 0.009 0.000 0.974 901 D CA 1.538 55.544 54.000 0.010 0.000 0.841 901 D CB -0.057 40.749 40.800 0.010 0.000 0.953 901 D HN 0.299 nan 8.370 nan 0.000 0.478 902 T N 1.117 115.678 114.554 0.011 0.000 2.851 902 T HA 0.028 4.452 4.350 0.122 0.000 0.262 902 T C 2.280 176.984 174.700 0.007 0.000 1.043 902 T CA 0.212 62.318 62.100 0.009 0.000 1.140 902 T CB -0.133 68.742 68.868 0.012 0.000 0.872 902 T HN 0.082 nan 8.240 nan 0.000 0.446 903 L N 1.046 122.274 121.223 0.008 0.000 2.079 903 L HA -0.123 4.290 4.340 0.122 0.000 0.210 903 L C 2.931 179.800 176.870 -0.001 0.000 1.081 903 L CA 1.211 56.053 54.840 0.002 0.000 0.752 903 L CB -0.608 41.453 42.059 0.003 0.000 0.896 903 L HN 0.251 nan 8.230 nan 0.000 0.433 904 A N -0.489 122.331 122.820 0.000 0.000 2.121 904 A HA -0.154 4.239 4.320 0.122 0.000 0.218 904 A C 2.203 179.786 177.584 -0.002 0.000 1.154 904 A CA 1.852 53.888 52.037 -0.002 0.000 0.679 904 A CB -0.653 18.346 19.000 -0.001 0.000 0.795 904 A HN 0.534 nan 8.150 nan 0.000 0.458 905 T N -2.913 111.641 114.554 -0.001 0.000 3.069 905 T HA 0.423 4.847 4.350 0.122 0.000 0.252 905 T C 0.504 175.203 174.700 -0.001 0.000 1.053 905 T CA -0.360 61.739 62.100 -0.001 0.000 0.964 905 T CB -0.423 68.445 68.868 0.001 0.000 1.005 905 T HN 0.198 nan 8.240 nan 0.000 0.532 906 L N 3.374 124.595 121.223 -0.002 0.000 2.467 906 L HA 0.301 4.714 4.340 0.122 0.000 0.270 906 L C 1.234 178.101 176.870 -0.004 0.000 1.205 906 L CA -0.604 54.234 54.840 -0.003 0.000 0.828 906 L CB 0.466 42.522 42.059 -0.005 0.000 1.101 906 L HN 0.403 nan 8.230 nan 0.000 0.479 907 S N 1.398 117.095 115.700 -0.004 0.000 2.608 907 S HA 0.190 4.733 4.470 0.122 0.000 0.261 907 S C 1.166 175.763 174.600 -0.006 0.000 1.314 907 S CA -0.027 58.170 58.200 -0.004 0.000 0.992 907 S CB 1.211 64.409 63.200 -0.004 0.000 0.935 907 S HN 0.643 nan 8.310 nan 0.000 0.564 908 K N -0.416 119.980 120.400 -0.006 0.000 2.211 908 K HA 0.001 4.395 4.320 0.122 0.000 0.204 908 K C 2.411 179.006 176.600 -0.007 0.000 1.047 908 K CA 2.175 58.458 56.287 -0.006 0.000 0.935 908 K CB -2.169 30.327 32.500 -0.005 0.000 0.728 908 K HN 1.096 nan 8.250 nan 0.000 0.452 909 Y N 0.986 121.282 120.300 -0.006 0.000 2.269 909 Y HA 0.019 4.643 4.550 0.122 0.000 0.294 909 Y C 2.349 178.244 175.900 -0.008 0.000 1.120 909 Y CA 1.296 59.392 58.100 -0.007 0.000 1.159 909 Y CB -0.222 38.235 38.460 -0.005 0.000 1.024 909 Y HN 0.432 nan 8.280 nan 0.000 0.532 910 E N -0.330 119.866 120.200 -0.008 0.000 2.152 910 E HA -0.112 4.312 4.350 0.122 0.000 0.192 910 E C 2.032 178.625 176.600 -0.012 0.000 0.983 910 E CA 1.097 57.492 56.400 -0.009 0.000 0.818 910 E CB -0.339 29.357 29.700 -0.006 0.000 0.758 910 E HN 0.657 nan 8.360 nan 0.000 0.467 911 I N 1.839 122.401 120.570 -0.013 0.000 2.530 911 I HA -0.240 4.004 4.170 0.122 0.000 0.257 911 I C 1.844 177.946 176.117 -0.024 0.000 1.179 911 I CA 1.298 62.587 61.300 -0.018 0.000 1.440 911 I CB -0.127 37.864 38.000 -0.015 0.000 1.087 911 I HN 0.041 nan 8.210 nan 0.000 0.440 912 Q N 0.397 120.184 119.800 -0.021 0.000 2.451 912 Q HA -0.041 4.372 4.340 0.122 0.000 0.206 912 Q C 0.347 176.331 176.000 -0.027 0.000 0.947 912 Q CA 0.556 56.345 55.803 -0.023 0.000 0.937 912 Q CB 0.099 28.828 28.738 -0.016 0.000 1.025 912 Q HN 0.570 nan 8.270 nan 0.000 0.511 913 K N -1.228 119.157 120.400 -0.025 0.000 3.394 913 K HA 0.284 4.678 4.320 0.122 0.000 0.175 913 K C -0.848 175.739 176.600 -0.022 0.000 1.047 913 K CA -0.338 55.935 56.287 -0.023 0.000 0.814 913 K CB 0.599 33.090 32.500 -0.014 0.000 0.803 913 K HN -0.233 nan 8.250 nan 0.000 0.522 914 V N 1.681 121.576 119.914 -0.032 0.000 2.540 914 V HA 0.017 4.210 4.120 0.122 0.000 0.297 914 V C 0.367 176.452 176.094 -0.014 0.000 1.024 914 V CA 0.254 62.539 62.300 -0.025 0.000 1.105 914 V CB 0.450 32.251 31.823 -0.037 0.000 0.938 914 V HN 0.482 nan 8.190 nan 0.000 0.482 915 E N 4.355 124.556 120.200 0.002 0.000 2.231 915 E HA 0.320 4.743 4.350 0.122 0.000 0.277 915 E C 0.192 176.810 176.600 0.030 0.000 0.999 915 E CA -0.558 55.851 56.400 0.014 0.000 0.827 915 E CB 0.591 30.297 29.700 0.011 0.000 1.101 915 E HN 0.727 nan 8.360 nan 0.000 0.393 916 N N 1.381 120.108 118.700 0.046 0.000 2.721 916 N HA -0.222 4.591 4.740 0.122 0.000 0.249 916 N C -0.473 175.090 175.510 0.087 0.000 1.072 916 N CA 0.357 53.444 53.050 0.061 0.000 0.710 916 N CB -1.195 37.316 38.487 0.041 0.000 0.993 916 N HN 0.327 nan 8.380 nan 0.000 0.547 917 L N 0.616 121.908 121.223 0.115 0.000 2.499 917 L HA 0.164 4.578 4.340 0.122 0.000 0.273 917 L C -0.107 176.902 176.870 0.232 0.000 1.195 917 L CA 0.307 55.236 54.840 0.149 0.000 0.882 917 L CB 0.936 43.047 42.059 0.088 0.000 1.133 917 L HN 0.015 nan 8.230 nan 0.000 0.483 918 V N 5.959 125.968 119.914 0.159 0.000 2.577 918 V HA 0.493 4.686 4.120 0.122 0.000 0.303 918 V C -0.651 175.473 176.094 0.051 0.000 1.042 918 V CA -0.683 61.678 62.300 0.102 0.000 0.872 918 V CB 1.987 33.859 31.823 0.082 0.000 0.998 918 V HN 0.520 nan 8.190 nan 0.000 0.423 919 V N 3.599 123.535 119.914 0.036 0.000 2.444 919 V HA 0.918 5.112 4.120 0.122 0.000 0.294 919 V C 0.496 176.467 176.094 -0.204 0.000 1.022 919 V CA -0.212 62.077 62.300 -0.017 0.000 0.850 919 V CB 1.613 33.558 31.823 0.203 0.000 0.992 919 V HN 0.979 nan 8.190 nan 0.000 0.426 920 G N 2.390 110.802 108.800 -0.647 0.000 2.574 920 G HA2 0.567 4.600 3.960 0.122 0.000 0.299 920 G HA3 0.567 4.600 3.960 0.122 0.000 0.299 920 G C -1.435 173.062 174.900 -0.672 0.000 1.298 920 G CA -0.604 43.916 45.100 -0.967 0.000 0.952 920 G HN 0.526 nan 8.290 nan 0.000 0.477 921 N N 0.346 118.727 118.700 -0.532 0.000 2.504 921 N HA 0.102 4.915 4.740 0.122 0.000 0.280 921 N C 1.184 176.621 175.510 -0.121 0.000 1.052 921 N CA -0.619 52.160 53.050 -0.451 0.000 0.887 921 N CB 1.985 40.113 38.487 -0.599 0.000 1.323 921 N HN 0.701 nan 8.380 nan 0.000 0.509 922 K N 1.553 121.975 120.400 0.036 0.000 2.281 922 K HA -0.208 4.186 4.320 0.122 0.000 0.203 922 K C 1.408 177.999 176.600 -0.015 0.000 1.046 922 K CA 1.819 58.149 56.287 0.071 0.000 0.938 922 K CB -0.114 32.376 32.500 -0.017 0.000 0.737 922 K HN 0.486 nan 8.250 nan 0.000 0.458 923 Q N 0.594 120.260 119.800 -0.223 0.000 2.250 923 Q HA 0.013 4.426 4.340 0.122 0.000 0.200 923 Q C 1.290 177.115 176.000 -0.293 0.000 0.941 923 Q CA 0.954 56.488 55.803 -0.449 0.000 0.872 923 Q CB -0.514 27.666 28.738 -0.930 0.000 0.965 923 Q HN 0.643 nan 8.270 nan 0.000 0.480 924 Y N -1.871 118.510 120.300 0.135 0.000 2.512 924 Y HA 0.528 5.152 4.550 0.123 0.000 0.268 924 Y C 1.274 176.952 175.900 -0.370 0.000 1.102 924 Y CA -0.227 57.902 58.100 0.049 0.000 1.261 924 Y CB 1.527 40.043 38.460 0.093 0.000 1.250 924 Y HN 0.506 nan 8.280 nan 0.000 0.506 925 G N 0.311 108.686 108.800 -0.710 0.000 2.327 925 G HA2 0.453 4.487 3.960 0.122 0.000 0.291 925 G HA3 0.453 4.487 3.960 0.122 0.000 0.291 925 G C -1.769 172.190 174.900 -1.568 0.000 1.290 925 G CA -0.804 43.459 45.100 -1.394 0.000 0.857 925 G HN 0.109 nan 8.290 nan 0.000 0.520 926 K N -1.586 118.023 120.400 -1.318 0.000 2.579 926 K HA 0.793 5.186 4.320 0.122 0.000 0.284 926 K C -1.637 174.731 176.600 -0.387 0.000 0.990 926 K CA -1.019 54.699 56.287 -0.949 0.000 0.880 926 K CB 2.509 34.745 32.500 -0.441 0.000 1.488 926 K HN 0.953 nan 8.250 nan 0.000 0.425 927 I N 0.711 121.204 120.570 -0.130 0.000 2.465 927 I HA 0.330 4.573 4.170 0.122 0.000 0.291 927 I C -1.510 174.444 176.117 -0.271 0.000 1.014 927 I CA -0.457 60.732 61.300 -0.185 0.000 1.093 927 I CB 1.908 39.818 38.000 -0.151 0.000 1.267 927 I HN 0.732 nan 8.210 nan 0.000 0.431 928 E N 7.130 127.125 120.200 -0.341 0.000 2.235 928 E HA 0.304 4.728 4.350 0.122 0.000 0.252 928 E C -1.468 174.987 176.600 -0.240 0.000 0.886 928 E CA -0.552 55.735 56.400 -0.189 0.000 0.767 928 E CB 1.410 31.038 29.700 -0.121 0.000 1.205 928 E HN 0.383 nan 8.360 nan 0.000 0.421 929 F N 2.414 122.342 119.950 -0.036 0.000 2.484 929 F HA 0.085 4.688 4.527 0.127 0.000 0.360 929 F C 1.323 177.096 175.800 -0.045 0.000 1.101 929 F CA -0.006 57.969 58.000 -0.040 0.000 1.251 929 F CB 0.603 39.588 39.000 -0.025 0.000 1.132 929 F HN 0.463 nan 8.300 nan 0.000 0.570 930 L N 1.555 122.829 121.223 0.084 0.000 2.616 930 L HA 0.188 4.602 4.340 0.122 0.000 0.229 930 L C -0.231 176.657 176.870 0.030 0.000 1.110 930 L CA 0.213 55.067 54.840 0.023 0.000 0.884 930 L CB -0.150 41.887 42.059 -0.037 0.000 1.115 930 L HN 0.495 nan 8.230 nan 0.000 0.481 931 D N -0.221 120.215 120.400 0.060 0.000 2.269 931 D HA 0.353 5.067 4.640 0.122 0.000 0.244 931 D C -2.377 173.943 176.300 0.034 0.000 0.992 931 D CA -1.628 52.390 54.000 0.031 0.000 0.894 931 D CB 1.518 42.327 40.800 0.015 0.000 1.248 931 D HN -0.276 nan 8.370 nan 0.000 0.468 932 P HA -0.009 nan 4.420 nan 0.000 0.265 932 P C -0.563 176.716 177.300 -0.035 0.000 1.187 932 P CA 0.040 63.136 63.100 -0.007 0.000 0.766 932 P CB 0.579 32.274 31.700 -0.009 0.000 0.820 933 V N 3.384 123.253 119.914 -0.074 0.000 2.459 933 V HA 0.176 4.369 4.120 0.122 0.000 0.295 933 V C 0.098 176.128 176.094 -0.107 0.000 1.029 933 V CA -0.401 61.812 62.300 -0.145 0.000 0.874 933 V CB 1.681 33.314 31.823 -0.317 0.000 0.985 933 V HN 0.463 nan 8.190 nan 0.000 0.438 934 D N 4.445 124.790 120.400 -0.091 0.000 2.374 934 D HA 0.217 4.931 4.640 0.122 0.000 0.240 934 D C 0.552 176.812 176.300 -0.066 0.000 1.229 934 D CA 0.112 54.075 54.000 -0.062 0.000 0.895 934 D CB 0.910 41.686 40.800 -0.041 0.000 1.046 934 D HN 0.453 nan 8.370 nan 0.000 0.498 935 L N 2.833 124.021 121.223 -0.059 0.000 2.653 935 L HA 0.012 4.426 4.340 0.122 0.000 0.231 935 L C 2.166 179.020 176.870 -0.027 0.000 1.153 935 L CA -0.058 54.752 54.840 -0.049 0.000 0.933 935 L CB -0.098 41.928 42.059 -0.054 0.000 1.175 935 L HN 0.331 nan 8.230 nan 0.000 0.473 936 S N -0.765 114.921 115.700 -0.023 0.000 2.368 936 S HA -0.208 4.335 4.470 0.122 0.000 0.225 936 S C 1.358 175.952 174.600 -0.010 0.000 1.030 936 S CA 1.426 59.617 58.200 -0.015 0.000 0.999 936 S CB -0.719 62.473 63.200 -0.013 0.000 0.844 936 S HN 0.514 nan 8.310 nan 0.000 0.459 937 D N 0.949 121.346 120.400 -0.005 0.000 2.538 937 D HA 0.619 5.332 4.640 0.122 0.000 0.234 937 D C 0.148 176.449 176.300 0.002 0.000 1.191 937 D CA -0.166 53.834 54.000 0.000 0.000 0.828 937 D CB -0.562 40.243 40.800 0.007 0.000 0.981 937 D HN 0.616 nan 8.370 nan 0.000 0.490 938 I N 0.498 121.065 120.570 -0.006 0.000 2.439 938 I HA 0.309 4.552 4.170 0.122 0.000 0.285 938 I C -2.566 173.538 176.117 -0.022 0.000 1.021 938 I CA -2.289 59.005 61.300 -0.011 0.000 1.091 938 I CB 2.467 40.464 38.000 -0.005 0.000 1.242 938 I HN -0.094 nan 8.210 nan 0.000 0.439 939 P HA 0.173 nan 4.420 nan 0.000 0.270 939 P C 0.831 178.111 177.300 -0.033 0.000 1.242 939 P CA -0.152 62.930 63.100 -0.030 0.000 0.768 939 P CB 0.702 32.381 31.700 -0.035 0.000 0.820 940 L N 2.329 123.537 121.223 -0.024 0.000 2.083 940 L HA -0.118 4.296 4.340 0.122 0.000 0.209 940 L C 2.506 179.361 176.870 -0.025 0.000 1.083 940 L CA 1.818 56.645 54.840 -0.021 0.000 0.752 940 L CB -1.041 41.010 42.059 -0.013 0.000 0.899 940 L HN 0.523 nan 8.230 nan 0.000 0.433 941 G N -0.516 108.267 108.800 -0.027 0.000 2.498 941 G HA2 -0.240 3.793 3.960 0.122 0.000 0.219 941 G HA3 -0.240 3.793 3.960 0.122 0.000 0.219 941 G C 1.588 176.456 174.900 -0.052 0.000 1.119 941 G CA 0.945 46.025 45.100 -0.033 0.000 0.766 941 G HN 0.513 nan 8.290 nan 0.000 0.552 942 S N -0.581 115.083 115.700 -0.061 0.000 2.605 942 S HA 0.273 4.817 4.470 0.122 0.000 0.217 942 S C 1.876 176.418 174.600 -0.097 0.000 0.958 942 S CA -0.283 57.865 58.200 -0.086 0.000 0.919 942 S CB -0.094 63.047 63.200 -0.097 0.000 0.780 942 S HN 0.314 nan 8.310 nan 0.000 0.507 943 I N 0.882 121.411 120.570 -0.067 0.000 2.296 943 I HA 0.043 4.286 4.170 0.122 0.000 0.242 943 I C 0.839 176.924 176.117 -0.053 0.000 1.087 943 I CA 0.076 61.353 61.300 -0.038 0.000 1.393 943 I CB -0.274 37.728 38.000 0.004 0.000 1.093 943 I HN 0.309 nan 8.210 nan 0.000 0.421 944 C N 2.136 121.379 119.300 -0.095 0.000 2.585 944 C HA 0.096 4.629 4.460 0.122 0.000 0.406 944 C C 1.055 175.771 174.990 -0.456 0.000 1.312 944 C CA -0.407 58.473 59.018 -0.231 0.000 1.924 944 C CB -0.007 27.619 27.740 -0.189 0.000 2.578 944 C HN 0.582 nan 8.230 nan 0.000 0.580 945 D N 0.976 120.952 120.400 -0.707 0.000 2.911 945 D HA -0.164 4.549 4.640 0.122 0.000 0.227 945 D C 0.211 176.376 176.300 -0.226 0.000 1.164 945 D CA 1.896 55.557 54.000 -0.564 0.000 0.782 945 D CB -0.551 39.818 40.800 -0.719 0.000 1.094 945 D HN 0.865 nan 8.370 nan 0.000 0.425 946 D N -1.756 118.542 120.400 -0.170 0.000 2.714 946 D HA 0.142 4.856 4.640 0.122 0.000 0.136 946 D C 1.944 178.165 176.300 -0.133 0.000 1.483 946 D CA 0.112 54.034 54.000 -0.130 0.000 1.530 946 D CB -0.578 40.143 40.800 -0.132 0.000 1.795 946 D HN 0.162 nan 8.370 nan 0.000 0.226 947 L N 0.802 121.927 121.223 -0.163 0.000 2.141 947 L HA 0.093 4.506 4.340 0.122 0.000 0.209 947 L C 0.271 177.139 176.870 -0.005 0.000 1.094 947 L CA 0.762 55.488 54.840 -0.190 0.000 0.763 947 L CB 0.202 42.110 42.059 -0.251 0.000 0.908 947 L HN -0.032 nan 8.230 nan 0.000 0.437 948 V N 0.326 120.237 119.914 -0.006 0.000 2.409 948 V HA 0.391 4.585 4.120 0.122 0.000 0.290 948 V C -0.407 175.686 176.094 -0.002 0.000 1.017 948 V CA -0.560 61.743 62.300 0.005 0.000 0.841 948 V CB 2.082 33.984 31.823 0.132 0.000 1.003 948 V HN -0.229 nan 8.190 nan 0.000 0.426 949 V N 5.285 125.129 119.914 -0.117 0.000 2.638 949 V HA 0.589 4.783 4.120 0.122 0.000 0.306 949 V C -1.044 174.935 176.094 -0.191 0.000 1.052 949 V CA -0.512 61.806 62.300 0.030 0.000 0.885 949 V CB 2.095 33.930 31.823 0.021 0.000 0.999 949 V HN 0.671 nan 8.190 nan 0.000 0.424 950 F N 3.171 123.262 119.950 0.235 0.000 2.467 950 F HA 0.667 5.257 4.527 0.105 0.000 0.336 950 F C 0.463 176.302 175.800 0.065 0.000 1.123 950 F CA -0.322 57.751 58.000 0.122 0.000 0.964 950 F CB 1.884 40.933 39.000 0.082 0.000 1.136 950 F HN 0.434 nan 8.300 nan 0.000 0.447 951 Q N 3.412 123.224 119.800 0.021 0.000 2.552 951 Q HA 0.522 4.935 4.340 0.122 0.000 0.289 951 Q C -2.544 173.136 176.000 -0.533 0.000 1.097 951 Q CA -2.320 53.260 55.803 -0.373 0.000 0.812 951 Q CB 1.712 30.340 28.738 -0.184 0.000 1.460 951 Q HN 0.248 nan 8.270 nan 0.000 0.452 955 V N 5.984 125.927 119.914 0.047 0.000 2.357 955 V HA 0.572 4.765 4.120 0.122 0.000 0.284 955 V C -0.452 175.576 176.094 -0.111 0.000 1.018 955 V CA -0.490 61.758 62.300 -0.087 0.000 0.841 955 V CB 1.147 32.990 31.823 0.033 0.000 0.991 955 V HN 0.770 nan 8.190 nan 0.000 0.437 956 L N 6.424 127.530 121.223 -0.196 0.000 2.343 956 L HA 0.610 5.024 4.340 0.122 0.000 0.278 956 L C -0.794 176.021 176.870 -0.093 0.000 0.996 956 L CA -0.316 54.465 54.840 -0.098 0.000 0.831 956 L CB 1.690 43.714 42.059 -0.058 0.000 1.232 956 L HN 0.423 nan 8.230 nan 0.000 0.413 957 L N 4.494 125.715 121.223 -0.003 0.000 2.343 957 L HA 0.398 4.812 4.340 0.122 0.000 0.278 957 L C -0.743 176.265 176.870 0.230 0.000 0.996 957 L CA -0.764 54.133 54.840 0.095 0.000 0.831 957 L CB 1.097 43.201 42.059 0.075 0.000 1.232 957 L HN 0.565 nan 8.230 nan 0.000 0.413 958 Y N 1.283 121.575 120.300 -0.013 0.000 3.027 958 Y HA -0.327 4.295 4.550 0.120 0.000 0.195 958 Y C 0.595 176.489 175.900 -0.010 0.000 1.381 958 Y CA -0.133 57.963 58.100 -0.007 0.000 1.015 958 Y CB -0.951 37.512 38.460 0.005 0.000 1.329 958 Y HN 0.711 nan 8.280 nan 0.000 0.462 965 P HA 0.498 nan 4.420 nan 0.000 0.271 965 P C 0.179 177.442 177.300 -0.061 0.000 1.238 965 P CA 0.225 63.297 63.100 -0.046 0.000 0.794 965 P CB 0.449 32.120 31.700 -0.047 0.000 0.959 966 E N -0.295 119.878 120.200 -0.044 0.000 2.392 966 E HA 0.463 4.887 4.350 0.122 0.000 0.259 966 E C 0.415 176.979 176.600 -0.061 0.000 1.108 966 E CA -0.261 56.107 56.400 -0.054 0.000 0.916 966 E CB -0.490 29.185 29.700 -0.042 0.000 0.989 966 E HN 0.669 nan 8.360 nan 0.000 0.432 967 K N 0.182 120.515 120.400 -0.111 0.000 2.437 967 K HA 0.440 4.834 4.320 0.122 0.000 0.277 967 K C 1.424 178.020 176.600 -0.006 0.000 1.073 967 K CA 0.790 56.974 56.287 -0.172 0.000 1.105 967 K CB -0.931 31.263 32.500 -0.509 0.000 0.881 967 K HN 2.310 nan 8.250 nan 0.000 0.475 968 G N -0.922 107.977 108.800 0.164 0.000 2.175 968 G HA2 0.136 4.169 3.960 0.122 0.000 0.244 968 G HA3 0.136 4.169 3.960 0.122 0.000 0.244 968 G C 0.382 175.310 174.900 0.048 0.000 0.982 968 G CA 1.062 46.244 45.100 0.138 0.000 0.641 968 G HN 1.636 nan 8.290 nan 0.000 0.527 969 K N 0.193 120.604 120.400 0.018 0.000 2.166 969 K HA 1.014 5.407 4.320 0.122 0.000 0.245 969 K C 1.931 178.513 176.600 -0.029 0.000 0.967 969 K CA 0.979 57.261 56.287 -0.008 0.000 0.863 969 K CB 0.804 33.296 32.500 -0.014 0.000 1.107 969 K HN 2.081 nan 8.250 nan 0.000 0.436 970 G N 0.009 108.786 108.800 -0.039 0.000 2.614 970 G HA2 -0.281 3.753 3.960 0.122 0.000 0.303 970 G HA3 -0.281 3.753 3.960 0.122 0.000 0.303 970 G C 1.008 175.840 174.900 -0.114 0.000 1.270 970 G CA 0.668 45.731 45.100 -0.061 0.000 0.988 970 G HN 1.143 nan 8.290 nan 0.000 0.551 971 L N 1.163 122.298 121.223 -0.147 0.000 2.610 971 L HA 0.128 4.542 4.340 0.122 0.000 0.232 971 L C 1.436 178.291 176.870 -0.025 0.000 1.149 971 L CA 0.286 54.989 54.840 -0.227 0.000 0.872 971 L CB -0.298 41.659 42.059 -0.169 0.000 0.992 971 L HN 0.383 nan 8.230 nan 0.000 0.447 972 N N 1.108 119.784 118.700 -0.041 0.000 3.245 972 N HA 0.168 4.981 4.740 0.122 0.000 0.296 972 N C -0.633 174.945 175.510 0.113 0.000 1.254 972 N CA 0.043 53.109 53.050 0.026 0.000 1.190 972 N CB -0.017 38.454 38.487 -0.026 0.000 1.460 972 N HN 0.098 nan 8.380 nan 0.000 0.538 973 V N -1.417 118.567 119.914 0.118 0.000 3.165 973 V HA 0.605 4.798 4.120 0.122 0.000 0.309 973 V C 0.199 176.296 176.094 0.005 0.000 1.267 973 V CA -1.411 60.919 62.300 0.050 0.000 1.067 973 V CB 1.402 33.265 31.823 0.067 0.000 1.082 973 V HN 0.112 nan 8.190 nan 0.000 0.451 974 R N 0.667 121.116 120.500 -0.084 0.000 2.623 974 R HA 0.620 5.034 4.340 0.122 0.000 0.271 974 R C -0.184 176.088 176.300 -0.046 0.000 1.043 974 R CA 0.862 56.899 56.100 -0.105 0.000 1.083 974 R CB 0.563 30.789 30.300 -0.123 0.000 0.974 974 R HN 1.453 nan 8.270 nan 0.000 0.436 975 A N 3.705 126.448 122.820 -0.128 0.000 2.604 975 A HA 0.413 4.807 4.320 0.122 0.000 0.295 975 A C -1.424 175.995 177.584 -0.274 0.000 1.067 975 A CA -0.804 51.080 52.037 -0.255 0.000 0.683 975 A CB 1.467 20.187 19.000 -0.467 0.000 1.281 975 A HN 0.778 nan 8.150 nan 0.000 0.407 976 R N 1.251 121.559 120.500 -0.320 0.000 2.393 976 R HA 0.753 5.166 4.340 0.122 0.000 0.310 976 R C -1.495 174.513 176.300 -0.487 0.000 0.968 976 R CA -0.415 55.464 56.100 -0.368 0.000 0.867 976 R CB 0.701 30.843 30.300 -0.262 0.000 1.124 976 R HN 0.652 nan 8.270 nan 0.000 0.450 977 I N 2.421 122.535 120.570 -0.762 0.000 2.474 977 I HA 0.305 4.548 4.170 0.122 0.000 0.294 977 I C -0.584 175.078 176.117 -0.758 0.000 1.005 977 I CA -0.606 60.235 61.300 -0.765 0.000 1.113 977 I CB 2.426 39.881 38.000 -0.907 0.000 1.289 977 I HN 0.575 nan 8.210 nan 0.000 0.436 978 S N 4.147 119.580 115.700 -0.445 0.000 2.502 978 S HA 0.561 5.105 4.470 0.122 0.000 0.304 978 S C -0.967 173.406 174.600 -0.378 0.000 1.097 978 S CA -0.610 57.388 58.200 -0.336 0.000 1.045 978 S CB 1.400 64.484 63.200 -0.195 0.000 1.019 978 S HN 0.576 nan 8.310 nan 0.000 0.481 979 C N 3.493 122.696 119.300 -0.162 0.000 2.408 979 C HA 0.670 5.203 4.460 0.122 0.000 0.321 979 C C -0.859 174.157 174.990 0.044 0.000 1.245 979 C CA -1.041 57.921 59.018 -0.093 0.000 1.523 979 C CB -0.403 27.477 27.740 0.234 0.000 2.178 979 C HN 0.803 nan 8.230 nan 0.000 0.488 980 Y N 0.758 121.144 120.300 0.143 0.000 2.419 980 Y HA 0.344 4.963 4.550 0.115 0.000 0.328 980 Y C 0.972 176.947 175.900 0.125 0.000 1.162 980 Y CA -1.286 56.872 58.100 0.096 0.000 1.174 980 Y CB 0.256 38.748 38.460 0.054 0.000 1.228 980 Y HN 0.867 nan 8.280 nan 0.000 0.473 981 N N -1.144 117.690 118.700 0.223 0.000 2.740 981 N HA -0.202 4.612 4.740 0.122 0.000 0.248 981 N C -1.354 174.214 175.510 0.098 0.000 1.062 981 N CA 0.322 53.463 53.050 0.151 0.000 0.704 981 N CB -1.255 37.431 38.487 0.332 0.000 0.968 981 N HN 0.364 nan 8.380 nan 0.000 0.547 982 C N 1.531 120.827 119.300 -0.007 0.000 2.303 982 C HA 0.463 4.996 4.460 0.122 0.000 0.341 982 C C 0.032 175.066 174.990 0.074 0.000 1.244 982 C CA -0.229 58.880 59.018 0.153 0.000 1.765 982 C CB -1.302 26.613 27.740 0.292 0.000 2.379 982 C HN 0.289 nan 8.230 nan 0.000 0.530 983 Y N 2.766 123.229 120.300 0.272 0.000 2.504 983 Y HA 0.468 5.074 4.550 0.092 0.000 0.344 983 Y C -2.133 173.610 175.900 -0.261 0.000 1.023 983 Y CA -2.386 55.795 58.100 0.135 0.000 1.020 983 Y CB 0.997 39.527 38.460 0.116 0.000 1.282 983 Y HN 0.481 nan 8.280 nan 0.000 0.454 984 P HA 0.238 nan 4.420 nan 0.000 0.270 984 P C -0.962 176.205 177.300 -0.222 0.000 1.223 984 P CA -0.129 62.648 63.100 -0.538 0.000 0.785 984 P CB 0.828 32.246 31.700 -0.469 0.000 0.923 985 L N 0.571 121.672 121.223 -0.202 0.000 2.334 985 L HA 0.388 4.802 4.340 0.122 0.000 0.273 985 L C 0.676 177.477 176.870 -0.116 0.000 1.013 985 L CA -0.968 53.800 54.840 -0.120 0.000 0.816 985 L CB 1.308 43.316 42.059 -0.086 0.000 1.278 985 L HN 0.381 nan 8.230 nan 0.000 0.431 986 D N 2.035 122.378 120.400 -0.095 0.000 2.401 986 D HA -0.047 4.666 4.640 0.122 0.000 0.254 986 D C 0.753 177.018 176.300 -0.059 0.000 1.192 986 D CA 0.133 54.084 54.000 -0.081 0.000 0.885 986 D CB 1.303 42.063 40.800 -0.067 0.000 1.147 986 D HN 0.525 nan 8.370 nan 0.000 0.478 987 K N 1.938 122.307 120.400 -0.052 0.000 2.063 987 K HA -0.185 4.208 4.320 0.122 0.000 0.208 987 K C 1.799 178.382 176.600 -0.029 0.000 1.048 987 K CA 1.824 58.087 56.287 -0.039 0.000 0.928 987 K CB 0.099 32.581 32.500 -0.031 0.000 0.713 987 K HN 0.429 nan 8.250 nan 0.000 0.442 988 S N -2.132 113.553 115.700 -0.025 0.000 2.535 988 S HA 0.069 4.612 4.470 0.122 0.000 0.214 988 S C 1.371 175.961 174.600 -0.017 0.000 0.980 988 S CA 0.420 58.609 58.200 -0.018 0.000 0.907 988 S CB 0.719 63.911 63.200 -0.013 0.000 0.790 988 S HN 0.174 nan 8.310 nan 0.000 0.510 989 T N 0.875 115.416 114.554 -0.022 0.000 2.999 989 T HA 0.372 4.795 4.350 0.122 0.000 0.247 989 T C 0.660 175.348 174.700 -0.020 0.000 1.012 989 T CA -0.044 62.044 62.100 -0.019 0.000 1.048 989 T CB -0.065 68.790 68.868 -0.022 0.000 1.020 989 T HN 0.375 nan 8.240 nan 0.000 0.478 990 R N 0.655 121.138 120.500 -0.028 0.000 4.000 990 R HA -0.170 4.243 4.340 0.122 0.000 0.362 990 R C 0.208 176.493 176.300 -0.025 0.000 1.183 990 R CA 1.135 57.218 56.100 -0.029 0.000 1.011 990 R CB -1.905 28.383 30.300 -0.020 0.000 1.501 990 R HN 0.507 nan 8.270 nan 0.000 0.553 991 K N 0.925 121.308 120.400 -0.028 0.000 2.202 991 K HA 0.403 4.796 4.320 0.122 0.000 0.264 991 K C -2.416 174.158 176.600 -0.043 0.000 1.010 991 K CA -1.031 55.239 56.287 -0.027 0.000 0.940 991 K CB -0.021 32.462 32.500 -0.029 0.000 0.983 991 K HN -0.013 nan 8.250 nan 0.000 0.475 992 P HA 0.303 nan 4.420 nan 0.000 0.275 992 P C -0.703 176.527 177.300 -0.117 0.000 1.227 992 P CA -0.324 62.742 63.100 -0.056 0.000 0.781 992 P CB 0.406 32.085 31.700 -0.034 0.000 0.906 993 I N 3.592 124.089 120.570 -0.121 0.000 2.312 993 I HA 0.173 4.416 4.170 0.122 0.000 0.291 993 I C 1.222 177.240 176.117 -0.165 0.000 1.031 993 I CA 0.132 61.342 61.300 -0.150 0.000 1.293 993 I CB 0.636 38.518 38.000 -0.196 0.000 1.403 993 I HN 0.224 nan 8.210 nan 0.000 0.484 994 K N 3.704 123.976 120.400 -0.213 0.000 2.478 994 K HA 0.145 4.538 4.320 0.122 0.000 0.205 994 K C 0.133 176.695 176.600 -0.064 0.000 1.033 994 K CA -0.046 56.068 56.287 -0.288 0.000 1.091 994 K CB 0.406 32.622 32.500 -0.473 0.000 0.844 994 K HN 0.772 nan 8.250 nan 0.000 0.507 995 D N 2.346 122.748 120.400 0.004 0.000 2.325 995 D HA 0.128 4.842 4.640 0.122 0.000 0.251 995 D C -2.018 174.357 176.300 0.125 0.000 1.196 995 D CA -1.637 52.403 54.000 0.066 0.000 0.866 995 D CB 0.613 41.473 40.800 0.099 0.000 1.101 995 D HN -0.123 nan 8.370 nan 0.000 0.476 996 P HA -0.064 nan 4.420 nan 0.000 0.223 996 P C 0.823 178.205 177.300 0.137 0.000 1.151 996 P CA 0.618 63.802 63.100 0.139 0.000 0.787 996 P CB 0.382 32.142 31.700 0.101 0.000 0.788 997 N N -2.384 116.387 118.700 0.119 0.000 2.299 997 N HA -0.049 4.765 4.740 0.122 0.000 0.187 997 N C 0.655 176.225 175.510 0.100 0.000 1.099 997 N CA 0.157 53.263 53.050 0.092 0.000 0.867 997 N CB -0.487 38.033 38.487 0.055 0.000 0.974 997 N HN 0.283 nan 8.380 nan 0.000 0.477 998 H N 2.373 121.477 119.070 0.057 0.000 2.928 998 H HA 0.106 4.740 4.556 0.131 0.000 0.338 998 H C 1.007 176.370 175.328 0.059 0.000 1.047 998 H CA 0.570 56.648 56.048 0.049 0.000 1.435 998 H CB 0.878 30.667 29.762 0.046 0.000 1.428 998 H HN 0.012 nan 8.280 nan 0.000 0.590 999 R N 3.072 123.559 120.500 -0.021 0.000 2.170 999 R HA -0.142 4.272 4.340 0.122 0.000 0.242 999 R C 1.075 177.505 176.300 0.216 0.000 1.145 999 R CA 0.682 56.828 56.100 0.076 0.000 0.984 999 R CB -0.061 30.220 30.300 -0.031 0.000 0.869 999 R HN 0.426 nan 8.270 nan 0.000 0.455 1003 R N 0.131 120.678 120.500 0.079 0.000 2.115 1003 R HA -0.065 4.348 4.340 0.122 0.000 0.230 1003 R C 2.158 178.497 176.300 0.065 0.000 1.111 1003 R CA 1.435 57.564 56.100 0.048 0.000 0.976 1003 R CB -0.253 30.076 30.300 0.048 0.000 0.870 1003 R HN 0.160 nan 8.270 nan 0.000 0.445 1004 Y N 1.653 121.906 120.300 -0.078 0.000 2.109 1004 Y HA -0.224 4.371 4.550 0.075 0.000 0.285 1004 Y C 2.717 178.466 175.900 -0.252 0.000 1.131 1004 Y CA 1.262 59.254 58.100 -0.179 0.000 1.121 1004 Y CB -0.901 37.432 38.460 -0.211 0.000 0.987 1004 Y HN -0.012 nan 8.280 nan 0.000 0.495 1005 S N 0.053 115.633 115.700 -0.200 0.000 2.368 1005 S HA -0.243 4.300 4.470 0.122 0.000 0.226 1005 S C 1.928 176.349 174.600 -0.298 0.000 1.044 1005 S CA 1.925 59.987 58.200 -0.231 0.000 1.062 1005 S CB -0.493 62.742 63.200 0.059 0.000 0.931 1005 S HN 0.611 nan 8.310 nan 0.000 0.440 1006 E N 0.551 120.637 120.200 -0.189 0.000 2.204 1006 E HA -0.107 4.316 4.350 0.122 0.000 0.195 1006 E C 2.052 178.536 176.600 -0.194 0.000 0.990 1006 E CA 1.036 57.316 56.400 -0.201 0.000 0.821 1006 E CB -0.241 29.393 29.700 -0.110 0.000 0.750 1006 E HN 0.542 nan 8.360 nan 0.000 0.477 1007 K N 0.872 121.174 120.400 -0.164 0.000 2.167 1007 K HA 0.028 4.422 4.320 0.122 0.000 0.203 1007 K C 2.138 178.609 176.600 -0.215 0.000 1.052 1007 K CA 0.333 56.535 56.287 -0.141 0.000 0.956 1007 K CB -0.096 32.368 32.500 -0.061 0.000 0.735 1007 K HN 0.011 nan 8.250 nan 0.000 0.451 1008 L N 0.672 121.683 121.223 -0.354 0.000 2.046 1008 L HA -0.178 4.236 4.340 0.122 0.000 0.208 1008 L C 2.115 178.885 176.870 -0.166 0.000 1.077 1008 L CA 1.419 56.007 54.840 -0.421 0.000 0.747 1008 L CB -0.377 41.224 42.059 -0.763 0.000 0.896 1008 L HN 0.129 nan 8.230 nan 0.000 0.432 1009 K N 0.523 120.750 120.400 -0.287 0.000 2.173 1009 K HA -0.241 4.152 4.320 0.122 0.000 0.207 1009 K C 2.116 178.648 176.600 -0.113 0.000 1.046 1009 K CA 1.934 58.054 56.287 -0.278 0.000 0.929 1009 K CB -0.297 31.906 32.500 -0.496 0.000 0.720 1009 K HN 0.348 nan 8.250 nan 0.000 0.453 1010 K N 1.051 121.373 120.400 -0.131 0.000 2.417 1010 K HA 0.138 4.531 4.320 0.122 0.000 0.196 1010 K C 0.523 177.063 176.600 -0.101 0.000 1.023 1010 K CA 0.142 56.367 56.287 -0.102 0.000 1.122 1010 K CB -0.579 31.862 32.500 -0.099 0.000 0.850 1010 K HN 0.111 nan 8.250 nan 0.000 0.521 1011 I N 2.596 123.103 120.570 -0.104 0.000 2.742 1011 I HA 0.030 4.273 4.170 0.122 0.000 0.287 1011 I C -2.266 173.782 176.117 -0.115 0.000 1.186 1011 I CA -1.770 59.462 61.300 -0.115 0.000 1.417 1011 I CB 0.914 38.828 38.000 -0.144 0.000 1.377 1011 I HN 0.107 nan 8.210 nan 0.000 0.556 1012 P HA -0.026 nan 4.420 nan 0.000 0.264 1012 P C -0.407 176.805 177.300 -0.146 0.000 1.193 1012 P CA 0.524 63.492 63.100 -0.219 0.000 0.763 1012 P CB 0.106 31.638 31.700 -0.281 0.000 0.810 1013 H N -1.128 117.898 119.070 -0.074 0.000 2.941 1013 H HA -0.127 4.502 4.556 0.121 0.000 0.279 1013 H C 0.067 175.362 175.328 -0.056 0.000 1.247 1013 H CA 0.658 56.672 56.048 -0.057 0.000 1.129 1013 H CB -1.855 27.914 29.762 0.013 0.000 1.313 1013 H HN 0.550 nan 8.280 nan 0.000 0.384 1014 T N -2.052 112.478 114.554 -0.039 0.000 2.916 1014 T HA 0.487 4.910 4.350 0.122 0.000 0.292 1014 T C -0.472 174.136 174.700 -0.153 0.000 1.055 1014 T CA -1.000 61.115 62.100 0.025 0.000 1.009 1014 T CB 2.443 71.279 68.868 -0.053 0.000 1.118 1014 T HN 0.329 nan 8.240 nan 0.000 0.497 1015 H N 1.624 120.831 119.070 0.227 0.000 2.786 1015 H HA 0.271 4.901 4.556 0.123 0.000 0.284 1015 H C -0.879 174.601 175.328 0.254 0.000 1.104 1015 H CA -0.662 55.506 56.048 0.199 0.000 1.339 1015 H CB 0.610 30.452 29.762 0.133 0.000 1.427 1015 H HN 0.660 nan 8.280 nan 0.000 0.497 1016 F N 2.944 123.017 119.950 0.205 0.000 2.602 1016 F HA -0.066 4.528 4.527 0.112 0.000 0.385 1016 F C 0.982 176.896 175.800 0.189 0.000 1.063 1016 F CA 0.749 58.882 58.000 0.222 0.000 1.233 1016 F CB 0.668 39.766 39.000 0.163 0.000 1.067 1016 F HN 0.555 nan 8.300 nan 0.000 0.564 1017 E N 2.075 122.076 120.200 -0.331 0.000 2.228 1017 E HA 0.104 4.528 4.350 0.122 0.000 0.197 1017 E C -0.257 176.114 176.600 -0.382 0.000 0.909 1017 E CA 0.509 56.782 56.400 -0.211 0.000 0.911 1017 E CB 0.512 30.129 29.700 -0.138 0.000 0.887 1017 E HN 0.569 nan 8.360 nan 0.000 0.481 1018 S N -0.684 114.570 115.700 -0.742 0.000 2.547 1018 S HA 0.457 5.000 4.470 0.122 0.000 0.270 1018 S C -1.647 172.851 174.600 -0.171 0.000 1.150 1018 S CA -0.918 57.079 58.200 -0.339 0.000 0.850 1018 S CB 1.634 64.779 63.200 -0.093 0.000 1.118 1018 S HN 0.193 nan 8.310 nan 0.000 0.461 1019 Y N 1.389 121.767 120.300 0.132 0.000 2.421 1019 Y HA 0.630 5.250 4.550 0.116 0.000 0.339 1019 Y C -1.712 174.271 175.900 0.138 0.000 0.996 1019 Y CA -0.789 57.420 58.100 0.181 0.000 1.046 1019 Y CB 1.962 40.569 38.460 0.244 0.000 1.226 1019 Y HN 0.891 nan 8.280 nan 0.000 0.445 1020 D N 8.320 128.288 120.400 -0.720 0.000 2.441 1020 D HA 0.387 5.100 4.640 0.122 0.000 0.231 1020 D C -2.158 173.685 176.300 -0.761 0.000 1.073 1020 D CA -2.628 51.066 54.000 -0.510 0.000 0.850 1020 D CB 2.133 42.790 40.800 -0.239 0.000 1.062 1020 D HN 0.295 nan 8.370 nan 0.000 0.524 1021 P HA -0.144 nan 4.420 nan 0.000 0.216 1021 P C 1.127 178.471 177.300 0.073 0.000 1.153 1021 P CA 1.366 64.421 63.100 -0.075 0.000 0.858 1021 P CB 0.156 31.935 31.700 0.131 0.000 0.789 1022 A N -0.236 122.597 122.820 0.022 0.000 2.032 1022 A HA -0.186 4.208 4.320 0.122 0.000 0.221 1022 A C 2.125 179.779 177.584 0.117 0.000 1.165 1022 A CA 2.504 54.584 52.037 0.072 0.000 0.645 1022 A CB -1.147 17.869 19.000 0.027 0.000 0.807 1022 A HN 0.411 nan 8.150 nan 0.000 0.453 1023 S N -4.306 111.423 115.700 0.048 0.000 2.649 1023 S HA 0.422 4.965 4.470 0.122 0.000 0.246 1023 S C 1.331 175.898 174.600 -0.055 0.000 1.057 1023 S CA 1.132 59.366 58.200 0.058 0.000 1.051 1023 S CB -0.061 63.123 63.200 -0.026 0.000 1.018 1023 S HN 1.947 nan 8.310 nan 0.000 0.569 1024 G N 1.494 110.083 108.800 -0.352 0.000 2.168 1024 G HA2 -0.243 3.790 3.960 0.122 0.000 0.257 1024 G HA3 -0.243 3.790 3.960 0.122 0.000 0.257 1024 G C 0.076 174.933 174.900 -0.071 0.000 0.997 1024 G CA 0.515 45.285 45.100 -0.551 0.000 0.708 1024 G HN 0.636 nan 8.290 nan 0.000 0.520 1025 T N 0.657 115.179 114.554 -0.053 0.000 2.761 1025 T HA 0.432 4.855 4.350 0.122 0.000 0.296 1025 T C -0.429 174.407 174.700 0.226 0.000 0.934 1025 T CA -0.000 62.183 62.100 0.139 0.000 1.091 1025 T CB 1.082 70.016 68.868 0.112 0.000 0.896 1025 T HN 0.402 nan 8.240 nan 0.000 0.515 1026 Y N 3.550 123.970 120.300 0.200 0.000 2.341 1026 Y HA 0.584 5.206 4.550 0.121 0.000 0.337 1026 Y C -0.510 175.467 175.900 0.129 0.000 1.014 1026 Y CA -2.162 56.066 58.100 0.214 0.000 1.111 1026 Y CB 0.854 39.445 38.460 0.218 0.000 1.194 1026 Y HN 0.741 nan 8.280 nan 0.000 0.462 1027 C N 9.043 128.205 119.300 -0.230 0.000 2.609 1027 C HA 0.895 5.428 4.460 0.122 0.000 0.313 1027 C C -1.470 173.279 174.990 -0.401 0.000 1.175 1027 C CA -0.765 58.030 59.018 -0.372 0.000 1.434 1027 C CB -0.619 26.987 27.740 -0.223 0.000 2.005 1027 C HN 0.857 nan 8.230 nan 0.000 0.471 1028 F N 2.561 122.192 119.950 -0.533 0.000 2.711 1028 F HA 0.803 5.399 4.527 0.115 0.000 0.313 1028 F C -0.273 175.417 175.800 -0.183 0.000 1.141 1028 F CA -0.447 57.346 58.000 -0.344 0.000 0.941 1028 F CB 1.174 39.969 39.000 -0.342 0.000 1.349 1028 F HN 0.618 nan 8.300 nan 0.000 0.464 1029 T N -0.358 114.233 114.554 0.061 0.000 2.949 1029 T HA 0.841 5.264 4.350 0.122 0.000 0.287 1029 T C -0.740 174.108 174.700 0.247 0.000 1.034 1029 T CA -0.368 61.731 62.100 -0.001 0.000 1.018 1029 T CB 1.697 70.541 68.868 -0.040 0.000 1.135 1029 T HN 1.505 nan 8.240 nan 0.000 0.532 1030 V N -0.815 119.182 119.914 0.138 0.000 2.962 1030 V HA 0.559 4.753 4.120 0.122 0.000 0.313 1030 V C -0.144 176.001 176.094 0.085 0.000 1.099 1030 V CA -0.884 61.535 62.300 0.199 0.000 0.971 1030 V CB 1.954 33.857 31.823 0.134 0.000 1.028 1030 V HN 0.829 nan 8.190 nan 0.000 0.430 1031 D N 0.317 120.778 120.400 0.100 0.000 2.183 1031 D HA 0.087 4.800 4.640 0.122 0.000 0.205 1031 D C 0.036 176.020 176.300 -0.527 0.000 0.962 1031 D CA 1.806 55.725 54.000 -0.133 0.000 0.849 1031 D CB -0.003 40.831 40.800 0.058 0.000 0.978 1031 D HN 0.861 nan 8.370 nan 0.000 0.488 1032 H N -1.342 117.741 119.070 0.021 0.000 3.172 1032 H HA 0.506 5.135 4.556 0.122 0.000 0.322 1032 H C 0.337 175.668 175.328 0.004 0.000 1.003 1032 H CA -0.307 55.742 56.048 0.002 0.000 1.466 1032 H CB 1.889 31.629 29.762 -0.037 0.000 1.673 1032 H HN -0.111 nan 8.280 nan 0.000 0.512 1033 A N 3.011 125.886 122.820 0.091 0.000 2.131 1033 A HA -0.067 4.326 4.320 0.122 0.000 0.220 1033 A C 1.102 178.718 177.584 0.052 0.000 1.158 1033 A CA 1.115 53.193 52.037 0.070 0.000 0.665 1033 A CB -0.186 18.870 19.000 0.094 0.000 0.795 1033 A HN 0.653 nan 8.150 nan 0.000 0.460 1034 L N -0.593 120.639 121.223 0.015 0.000 2.928 1034 L HA 0.337 4.751 4.340 0.122 0.000 0.246 1034 L C 0.923 177.771 176.870 -0.036 0.000 1.239 1034 L CA 0.046 54.853 54.840 -0.056 0.000 1.035 1034 L CB -0.474 41.450 42.059 -0.226 0.000 1.360 1034 L HN 0.471 nan 8.230 nan 0.000 0.529 1035 E N 0.000 120.195 120.200 -0.009 0.000 2.725 1035 E HA 0.000 4.423 4.350 0.122 0.000 0.291 1035 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 1035 E CB 0.000 29.613 29.700 -0.145 0.000 0.812 1035 E HN 0.000 nan 8.360 nan 0.000 0.440