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 1u0a_1_D DATA FIRST_RESID 901 DATA SEQUENCE QTGGSFFEPF NSYNSGTWEK ADGYSNGGVF NcTWRANNVN FTNDGKLKLG DATA SEQUENCE LTSSAYNKFD cAEYRSTNIY GYGLYEVSMK PAKNTGIVSS FFTYTGPAHG DATA SEQUENCE TQWDQIDIQF LGKDTTKVQF NYYTNGVGGH EKVISLGFDA SKGFHTYAFD DATA SEQUENCE WQPGYIKWYV DGVLKHTATA NIPSTPGKIM MNLWNGTGVD DWLGSYNGAN DATA SEQUENCE PLYAEYDWVK YTSN 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 901 Q HA 0.000 nan 4.340 nan 0.000 0.214 901 Q C 0.000 175.946 176.000 -0.090 0.000 1.003 901 Q CA 0.000 55.769 55.803 -0.056 0.000 1.022 901 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 902 T N -0.941 113.555 114.554 -0.097 0.000 2.923 902 T HA 0.789 5.139 4.350 -0.000 0.000 0.281 902 T C 0.790 175.371 174.700 -0.199 0.000 0.995 902 T CA -0.387 61.609 62.100 -0.174 0.000 0.985 902 T CB 1.088 69.865 68.868 -0.152 0.000 1.114 902 T HN 0.589 nan 8.240 nan 0.000 0.548 903 G N -0.630 107.895 108.800 -0.458 0.000 2.559 903 G HA2 0.450 4.410 3.960 -0.000 0.000 0.235 903 G HA3 0.450 4.410 3.960 -0.000 0.000 0.235 903 G C 0.482 175.425 174.900 0.072 0.000 1.266 903 G CA -0.311 44.538 45.100 -0.418 0.000 0.847 903 G HN 0.973 nan 8.290 nan 0.000 0.583 904 G N -0.163 108.763 108.800 0.209 0.000 2.547 904 G HA2 0.443 4.402 3.960 -0.000 0.000 0.291 904 G HA3 0.443 4.402 3.960 -0.000 0.000 0.291 904 G C 0.386 175.644 174.900 0.597 0.000 1.211 904 G CA -0.313 44.990 45.100 0.339 0.000 0.950 904 G HN 0.773 nan 8.290 nan 0.000 0.504 905 S N -0.477 115.457 115.700 0.389 0.000 2.558 905 S HA 0.362 4.832 4.470 -0.000 0.000 0.293 905 S C -0.421 174.406 174.600 0.379 0.000 1.292 905 S CA 0.510 58.860 58.200 0.250 0.000 1.063 905 S CB -0.233 62.966 63.200 -0.002 0.000 0.831 905 S HN 0.719 nan 8.310 nan 0.000 0.499 906 F N 0.485 120.558 119.950 0.204 0.000 2.713 906 F HA 0.780 5.307 4.527 -0.000 0.000 0.311 906 F C -1.612 174.330 175.800 0.236 0.000 1.141 906 F CA -1.829 56.284 58.000 0.190 0.000 0.939 906 F CB 1.101 40.206 39.000 0.177 0.000 1.325 906 F HN 0.405 nan 8.300 nan 0.000 0.453 907 F N 2.118 122.162 119.950 0.156 0.000 2.518 907 F HA 0.652 5.179 4.527 -0.000 0.000 0.323 907 F C -1.186 174.772 175.800 0.263 0.000 1.129 907 F CA -0.472 57.558 58.000 0.051 0.000 0.920 907 F CB 1.670 40.637 39.000 -0.055 0.000 1.160 907 F HN 0.740 nan 8.300 nan 0.000 0.440 908 E N 8.373 128.293 120.200 -0.466 0.000 2.145 908 E HA 0.445 4.795 4.350 -0.000 0.000 0.262 908 E C -2.498 173.523 176.600 -0.964 0.000 0.883 908 E CA -2.598 53.557 56.400 -0.409 0.000 0.748 908 E CB 1.769 31.481 29.700 0.020 0.000 1.140 908 E HN 0.295 nan 8.360 nan 0.000 0.417 909 P HA 0.133 nan 4.420 nan 0.000 0.261 909 P C -0.563 176.713 177.300 -0.039 0.000 1.268 909 P CA -0.168 62.743 63.100 -0.315 0.000 0.833 909 P CB -0.100 31.603 31.700 0.006 0.000 1.231 910 F N -0.186 119.834 119.950 0.117 0.000 3.039 910 F HA -0.190 4.337 4.527 -0.000 0.000 0.287 910 F C 1.109 177.044 175.800 0.226 0.000 0.956 910 F CA 0.099 58.232 58.000 0.222 0.000 0.971 910 F CB -3.231 35.898 39.000 0.215 0.000 0.943 910 F HN 0.044 nan 8.300 nan 0.000 0.766 911 N N -0.056 118.756 118.700 0.187 0.000 2.333 911 N HA 0.028 4.768 4.740 -0.000 0.000 0.178 911 N C 0.962 176.426 175.510 -0.076 0.000 1.018 911 N CA 1.280 54.392 53.050 0.104 0.000 0.882 911 N CB 0.297 38.819 38.487 0.059 0.000 0.984 911 N HN 0.593 nan 8.380 nan 0.000 0.434 912 S N -1.625 113.853 115.700 -0.371 0.000 2.643 912 S HA 0.206 4.676 4.470 -0.000 0.000 0.270 912 S C -1.387 172.609 174.600 -1.008 0.000 1.166 912 S CA -0.901 56.818 58.200 -0.801 0.000 0.815 912 S CB 1.268 64.300 63.200 -0.279 0.000 1.139 912 S HN 0.058 nan 8.310 nan 0.000 0.472 913 Y N 3.129 122.858 120.300 -0.952 0.000 2.637 913 Y HA 0.416 4.966 4.550 -0.000 0.000 0.350 913 Y C 0.113 176.025 175.900 0.021 0.000 1.069 913 Y CA -1.036 56.921 58.100 -0.239 0.000 1.397 913 Y CB -0.141 38.350 38.460 0.052 0.000 1.163 913 Y HN 0.792 nan 8.280 nan 0.000 0.527 914 N N 3.734 122.587 118.700 0.256 0.000 2.589 914 N HA 0.015 4.755 4.740 -0.000 0.000 0.232 914 N C 0.434 175.919 175.510 -0.042 0.000 1.015 914 N CA 0.285 53.382 53.050 0.079 0.000 0.931 914 N CB 0.661 39.277 38.487 0.215 0.000 1.150 914 N HN 0.648 nan 8.380 nan 0.000 0.512 915 S N 0.911 116.346 115.700 -0.442 0.000 2.603 915 S HA 0.011 4.481 4.470 -0.000 0.000 0.229 915 S C 1.700 176.190 174.600 -0.184 0.000 0.972 915 S CA 0.460 58.373 58.200 -0.477 0.000 0.935 915 S CB 0.001 62.805 63.200 -0.660 0.000 0.769 915 S HN 0.464 nan 8.310 nan 0.000 0.536 916 G N 1.884 110.601 108.800 -0.137 0.000 2.430 916 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.216 916 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.216 916 G C 1.459 176.264 174.900 -0.159 0.000 1.146 916 G CA 1.114 46.142 45.100 -0.120 0.000 0.793 916 G HN 0.688 nan 8.290 nan 0.000 0.537 917 T N -4.435 110.013 114.554 -0.177 0.000 2.969 917 T HA 0.259 4.609 4.350 -0.000 0.000 0.250 917 T C 0.323 174.617 174.700 -0.676 0.000 1.021 917 T CA -0.433 61.410 62.100 -0.428 0.000 1.003 917 T CB 0.277 68.871 68.868 -0.458 0.000 1.040 917 T HN 0.257 nan 8.240 nan 0.000 0.492 918 W N 0.707 121.942 121.300 -0.108 0.000 2.975 918 W HA 0.751 5.411 4.660 -0.000 0.000 0.342 918 W C -0.564 175.937 176.519 -0.030 0.000 1.168 918 W CA -0.858 56.363 57.345 -0.207 0.000 1.141 918 W CB 1.528 30.675 29.460 -0.522 0.000 1.445 918 W HN -0.111 nan 8.180 nan 0.000 0.560 919 E N 1.057 121.359 120.200 0.170 0.000 2.293 919 E HA 0.336 4.686 4.350 -0.000 0.000 0.270 919 E C -1.121 175.596 176.600 0.196 0.000 0.879 919 E CA -1.036 55.510 56.400 0.243 0.000 0.756 919 E CB 1.969 31.731 29.700 0.102 0.000 1.208 919 E HN 0.209 nan 8.360 nan 0.000 0.428 920 K N 1.391 121.941 120.400 0.248 0.000 2.227 920 K HA 0.447 4.767 4.320 -0.000 0.000 0.280 920 K C -0.470 176.175 176.600 0.076 0.000 1.041 920 K CA -0.459 55.913 56.287 0.142 0.000 0.905 920 K CB 1.453 33.964 32.500 0.019 0.000 1.068 920 K HN 0.455 nan 8.250 nan 0.000 0.470 921 A N 3.009 125.811 122.820 -0.030 0.000 2.511 921 A HA 0.090 4.410 4.320 -0.000 0.000 0.242 921 A C -0.392 177.213 177.584 0.034 0.000 1.069 921 A CA 0.269 52.267 52.037 -0.066 0.000 0.763 921 A CB 0.100 18.784 19.000 -0.527 0.000 1.001 921 A HN 0.812 nan 8.150 nan 0.000 0.498 922 D N 0.048 120.533 120.400 0.141 0.000 2.977 922 D HA 0.485 5.125 4.640 -0.000 0.000 0.220 922 D C 0.399 176.826 176.300 0.211 0.000 1.267 922 D CA 0.811 54.897 54.000 0.143 0.000 0.884 922 D CB 1.056 41.934 40.800 0.131 0.000 1.667 922 D HN 1.322 nan 8.370 nan 0.000 0.536 923 G N 1.809 110.691 108.800 0.138 0.000 2.157 923 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.248 923 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.248 923 G C -0.323 174.706 174.900 0.215 0.000 0.979 923 G CA 0.843 46.036 45.100 0.155 0.000 0.650 923 G HN 0.935 nan 8.290 nan 0.000 0.529 924 Y N -1.299 119.062 120.300 0.103 0.000 2.597 924 Y HA 0.828 5.378 4.550 -0.000 0.000 0.340 924 Y C -0.352 175.541 175.900 -0.011 0.000 1.097 924 Y CA -1.229 56.904 58.100 0.054 0.000 1.037 924 Y CB 0.944 39.444 38.460 0.067 0.000 1.305 924 Y HN 0.547 nan 8.280 nan 0.000 0.463 925 S N 0.961 116.622 115.700 -0.065 0.000 2.549 925 S HA 0.338 4.808 4.470 -0.000 0.000 0.297 925 S C 0.149 174.691 174.600 -0.096 0.000 1.115 925 S CA -0.655 57.350 58.200 -0.325 0.000 1.059 925 S CB 0.729 63.798 63.200 -0.219 0.000 1.046 925 S HN 0.776 nan 8.310 nan 0.000 0.506 926 N N 2.530 121.033 118.700 -0.329 0.000 2.364 926 N HA 0.126 4.866 4.740 -0.000 0.000 0.183 926 N C 1.129 176.539 175.510 -0.166 0.000 1.022 926 N CA 1.149 54.025 53.050 -0.291 0.000 0.883 926 N CB -0.824 37.025 38.487 -1.063 0.000 0.965 926 N HN 0.982 nan 8.380 nan 0.000 0.438 927 G N -1.385 107.357 108.800 -0.096 0.000 2.698 927 G HA2 0.101 4.061 3.960 -0.000 0.000 0.233 927 G HA3 0.101 4.061 3.960 -0.000 0.000 0.233 927 G C 0.619 175.563 174.900 0.074 0.000 1.352 927 G CA -0.153 44.943 45.100 -0.008 0.000 0.879 927 G HN 0.846 nan 8.290 nan 0.000 0.567 928 G N -1.984 106.850 108.800 0.057 0.000 2.629 928 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.313 928 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.313 928 G C 1.977 176.922 174.900 0.074 0.000 1.217 928 G CA 2.842 47.986 45.100 0.072 0.000 0.994 928 G HN 2.562 nan 8.290 nan 0.000 0.549 929 V N -2.057 117.891 119.914 0.057 0.000 3.217 929 V HA 0.435 4.555 4.120 -0.000 0.000 0.264 929 V C 1.362 177.392 176.094 -0.106 0.000 1.135 929 V CA 1.619 63.908 62.300 -0.018 0.000 1.142 929 V CB -0.698 31.112 31.823 -0.021 0.000 0.754 929 V HN 0.582 nan 8.190 nan 0.000 0.484 930 F N 2.657 122.494 119.950 -0.189 0.000 2.439 930 F HA 0.432 4.959 4.527 -0.000 0.000 0.356 930 F C 0.963 176.662 175.800 -0.168 0.000 1.161 930 F CA -0.548 57.285 58.000 -0.278 0.000 1.151 930 F CB -0.081 38.593 39.000 -0.544 0.000 1.222 930 F HN 0.047 nan 8.300 nan 0.000 0.558 931 N N 3.729 122.459 118.700 0.050 0.000 3.052 931 N HA 0.226 4.966 4.740 -0.000 0.000 0.302 931 N C -1.252 174.274 175.510 0.026 0.000 1.332 931 N CA -0.121 52.949 53.050 0.035 0.000 1.129 931 N CB -0.098 38.422 38.487 0.055 0.000 1.436 931 N HN 0.555 nan 8.380 nan 0.000 0.536 932 c N -2.554 116.000 118.600 -0.077 0.000 3.312 932 c HA 0.624 5.194 4.570 -0.000 0.000 0.332 932 c C -0.363 173.533 174.090 -0.322 0.000 1.340 932 c CA -1.013 55.247 56.329 -0.114 0.000 1.265 932 c CB 1.058 43.508 42.510 -0.099 0.000 1.563 932 c HN 0.207 nan 8.230 nan 0.000 0.471 933 T N 1.569 115.968 114.554 -0.259 0.000 2.771 933 T HA 0.461 4.811 4.350 -0.000 0.000 0.281 933 T C -0.420 174.111 174.700 -0.282 0.000 0.982 933 T CA 0.148 62.057 62.100 -0.317 0.000 0.978 933 T CB 0.378 69.165 68.868 -0.135 0.000 0.930 933 T HN 0.677 nan 8.240 nan 0.000 0.447 934 W N 3.366 124.523 121.300 -0.238 0.000 2.223 934 W HA 0.330 4.990 4.660 -0.000 0.000 0.334 934 W C 0.851 177.280 176.519 -0.150 0.000 1.334 934 W CA -0.856 56.350 57.345 -0.232 0.000 1.246 934 W CB 0.441 29.641 29.460 -0.433 0.000 1.184 934 W HN 0.115 nan 8.180 nan 0.000 0.563 935 R N 2.180 122.785 120.500 0.174 0.000 2.575 935 R HA 0.358 4.698 4.340 -0.000 0.000 0.293 935 R C 0.642 176.991 176.300 0.082 0.000 0.983 935 R CA -0.635 55.525 56.100 0.100 0.000 0.887 935 R CB 1.423 31.765 30.300 0.070 0.000 1.184 935 R HN 0.651 nan 8.270 nan 0.000 0.445 936 A N 2.255 125.114 122.820 0.064 0.000 2.024 936 A HA -0.235 4.084 4.320 -0.000 0.000 0.220 936 A C 1.673 179.260 177.584 0.005 0.000 1.164 936 A CA 1.947 53.999 52.037 0.026 0.000 0.643 936 A CB -0.343 18.683 19.000 0.044 0.000 0.806 936 A HN 0.736 nan 8.150 nan 0.000 0.451 937 N N 0.171 118.889 118.700 0.031 0.000 2.443 937 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 937 N C 0.664 176.186 175.510 0.021 0.000 1.037 937 N CA 1.294 54.362 53.050 0.030 0.000 0.896 937 N CB -0.285 38.227 38.487 0.042 0.000 0.959 937 N HN 0.452 nan 8.380 nan 0.000 0.442 938 N N -1.108 117.604 118.700 0.021 0.000 2.236 938 N HA 0.122 4.862 4.740 -0.000 0.000 0.196 938 N C -1.150 174.340 175.510 -0.034 0.000 1.114 938 N CA 0.064 53.132 53.050 0.030 0.000 0.859 938 N CB 0.886 39.414 38.487 0.068 0.000 0.982 938 N HN -0.059 nan 8.380 nan 0.000 0.493 939 V N 1.655 121.500 119.914 -0.115 0.000 2.311 939 V HA 0.399 4.519 4.120 -0.000 0.000 0.275 939 V C -0.345 175.513 176.094 -0.394 0.000 1.022 939 V CA -0.747 61.370 62.300 -0.305 0.000 0.830 939 V CB 0.799 32.419 31.823 -0.338 0.000 1.012 939 V HN 0.148 nan 8.190 nan 0.000 0.452 940 N N 3.237 121.630 118.700 -0.512 0.000 2.509 940 N HA 0.649 5.389 4.740 -0.000 0.000 0.280 940 N C -1.440 173.599 175.510 -0.785 0.000 1.306 940 N CA -0.446 52.345 53.050 -0.432 0.000 0.782 940 N CB 2.663 41.056 38.487 -0.156 0.000 1.493 940 N HN 0.354 nan 8.380 nan 0.000 0.498 941 F N 0.250 120.150 119.950 -0.083 0.000 2.518 941 F HA 0.284 4.811 4.527 -0.000 0.000 0.323 941 F C 1.159 176.944 175.800 -0.025 0.000 1.129 941 F CA -0.767 57.203 58.000 -0.050 0.000 0.920 941 F CB 1.489 40.486 39.000 -0.005 0.000 1.160 941 F HN 0.308 nan 8.300 nan 0.000 0.440 942 T N -1.676 112.935 114.554 0.094 0.000 2.788 942 T HA 0.123 4.473 4.350 -0.000 0.000 0.287 942 T C 1.016 175.772 174.700 0.092 0.000 1.007 942 T CA -0.339 61.795 62.100 0.057 0.000 1.005 942 T CB 0.642 69.520 68.868 0.018 0.000 1.012 942 T HN 0.652 nan 8.240 nan 0.000 0.530 943 N N 0.254 118.988 118.700 0.057 0.000 2.459 943 N HA -0.088 4.652 4.740 -0.000 0.000 0.181 943 N C 0.911 176.454 175.510 0.056 0.000 1.046 943 N CA 0.872 53.955 53.050 0.056 0.000 0.904 943 N CB -0.241 38.268 38.487 0.037 0.000 0.964 943 N HN 0.804 nan 8.380 nan 0.000 0.444 944 D N -1.445 118.986 120.400 0.051 0.000 2.368 944 D HA 0.175 4.815 4.640 -0.000 0.000 0.218 944 D C 0.783 177.120 176.300 0.063 0.000 1.112 944 D CA -0.069 53.956 54.000 0.042 0.000 0.834 944 D CB -0.408 40.403 40.800 0.018 0.000 0.953 944 D HN 0.306 nan 8.370 nan 0.000 0.505 945 G N 1.004 109.867 108.800 0.105 0.000 2.255 945 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.239 945 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.239 945 G C -0.396 174.625 174.900 0.200 0.000 1.083 945 G CA -0.457 44.742 45.100 0.165 0.000 0.826 945 G HN 0.251 nan 8.290 nan 0.000 0.493 946 K N -0.200 120.298 120.400 0.163 0.000 2.270 946 K HA 0.624 4.944 4.320 -0.000 0.000 0.255 946 K C -0.095 176.529 176.600 0.041 0.000 0.936 946 K CA -1.288 55.080 56.287 0.135 0.000 0.809 946 K CB 2.530 35.075 32.500 0.075 0.000 1.131 946 K HN 0.320 nan 8.250 nan 0.000 0.427 947 L N 2.012 123.158 121.223 -0.129 0.000 2.410 947 L HA 0.186 4.526 4.340 -0.000 0.000 0.273 947 L C -0.164 176.509 176.870 -0.328 0.000 1.144 947 L CA 0.630 55.115 54.840 -0.593 0.000 0.863 947 L CB 0.253 41.599 42.059 -1.188 0.000 1.140 947 L HN 0.565 nan 8.230 nan 0.000 0.463 948 K N 5.975 126.135 120.400 -0.401 0.000 2.507 948 K HA 0.458 4.777 4.320 -0.000 0.000 0.253 948 K C -1.525 174.993 176.600 -0.138 0.000 0.969 948 K CA -0.479 55.700 56.287 -0.179 0.000 0.908 948 K CB 0.667 33.047 32.500 -0.200 0.000 1.127 948 K HN 0.681 nan 8.250 nan 0.000 0.437 949 L N 3.352 124.581 121.223 0.010 0.000 2.276 949 L HA 0.499 4.839 4.340 -0.000 0.000 0.286 949 L C 0.606 177.572 176.870 0.159 0.000 1.061 949 L CA -0.741 54.126 54.840 0.045 0.000 0.807 949 L CB 1.553 43.676 42.059 0.106 0.000 1.177 949 L HN 0.747 nan 8.230 nan 0.000 0.429 950 G N 3.236 112.111 108.800 0.124 0.000 2.452 950 G HA2 0.566 4.526 3.960 -0.000 0.000 0.324 950 G HA3 0.566 4.526 3.960 -0.000 0.000 0.324 950 G C -1.557 173.324 174.900 -0.031 0.000 1.214 950 G CA -0.455 44.668 45.100 0.038 0.000 0.947 950 G HN 0.370 nan 8.290 nan 0.000 0.478 951 L N 2.609 123.737 121.223 -0.159 0.000 2.294 951 L HA 0.765 5.104 4.340 -0.000 0.000 0.283 951 L C 0.419 177.242 176.870 -0.077 0.000 1.015 951 L CA -0.350 54.434 54.840 -0.093 0.000 0.831 951 L CB 1.121 43.087 42.059 -0.155 0.000 1.217 951 L HN 0.745 nan 8.230 nan 0.000 0.420 952 T N 0.852 115.429 114.554 0.038 0.000 2.864 952 T HA 0.837 5.187 4.350 -0.000 0.000 0.289 952 T C -0.582 174.216 174.700 0.163 0.000 1.082 952 T CA -0.729 61.414 62.100 0.072 0.000 1.009 952 T CB 1.645 70.533 68.868 0.034 0.000 1.234 952 T HN 0.621 nan 8.240 nan 0.000 0.526 953 S N -0.740 115.016 115.700 0.094 0.000 2.533 953 S HA 0.590 5.060 4.470 -0.000 0.000 0.271 953 S C 0.131 174.708 174.600 -0.039 0.000 1.143 953 S CA -0.014 58.171 58.200 -0.025 0.000 0.891 953 S CB 1.589 64.720 63.200 -0.114 0.000 1.105 953 S HN 1.444 nan 8.310 nan 0.000 0.468 954 S N 2.298 117.954 115.700 -0.073 0.000 2.733 954 S HA 0.698 5.168 4.470 -0.000 0.000 0.247 954 S C 0.168 174.738 174.600 -0.050 0.000 1.043 954 S CA 0.309 58.486 58.200 -0.039 0.000 1.066 954 S CB 0.348 63.538 63.200 -0.018 0.000 1.045 954 S HN 1.352 nan 8.310 nan 0.000 0.586 955 A N 0.670 123.431 122.820 -0.099 0.000 2.609 955 A HA 0.630 4.949 4.320 -0.000 0.000 0.291 955 A C -1.341 176.176 177.584 -0.111 0.000 1.096 955 A CA -0.811 51.185 52.037 -0.069 0.000 0.684 955 A CB 0.199 19.166 19.000 -0.055 0.000 1.282 955 A HN 0.478 nan 8.150 nan 0.000 0.412 956 Y N 2.069 122.284 120.300 -0.141 0.000 2.802 956 Y HA 0.057 4.607 4.550 -0.000 0.000 0.333 956 Y C 0.853 176.633 175.900 -0.200 0.000 1.244 956 Y CA 1.159 59.176 58.100 -0.139 0.000 1.558 956 Y CB -0.191 38.221 38.460 -0.079 0.000 1.233 956 Y HN 0.760 nan 8.280 nan 0.000 0.547 957 N N 2.303 120.505 118.700 -0.830 0.000 2.696 957 N HA -0.290 4.450 4.740 -0.000 0.000 0.249 957 N C -1.019 174.068 175.510 -0.704 0.000 1.090 957 N CA 1.408 54.004 53.050 -0.756 0.000 0.716 957 N CB -0.827 37.203 38.487 -0.761 0.000 1.020 957 N HN 0.537 nan 8.380 nan 0.000 0.548 958 K N 0.238 120.084 120.400 -0.922 0.000 2.413 958 K HA 0.543 4.862 4.320 -0.000 0.000 0.257 958 K C -1.274 174.833 176.600 -0.821 0.000 0.946 958 K CA -0.358 55.566 56.287 -0.605 0.000 0.823 958 K CB 0.603 32.923 32.500 -0.299 0.000 1.109 958 K HN -0.002 nan 8.250 nan 0.000 0.427 959 F N 1.953 121.882 119.950 -0.035 0.000 2.508 959 F HA 0.424 4.950 4.527 -0.000 0.000 0.325 959 F C 0.029 175.788 175.800 -0.068 0.000 1.090 959 F CA -0.756 57.223 58.000 -0.036 0.000 0.945 959 F CB 1.817 40.804 39.000 -0.022 0.000 1.156 959 F HN 0.331 nan 8.300 nan 0.000 0.463 960 D N 2.046 122.518 120.400 0.119 0.000 2.256 960 D HA 0.525 5.165 4.640 -0.000 0.000 0.246 960 D C -0.597 175.739 176.300 0.059 0.000 1.042 960 D CA -0.033 53.994 54.000 0.046 0.000 0.841 960 D CB 1.981 42.803 40.800 0.036 0.000 1.223 960 D HN 0.669 nan 8.370 nan 0.000 0.470 961 c N 0.029 118.657 118.600 0.047 0.000 3.277 961 c HA 0.999 5.569 4.570 -0.000 0.000 0.367 961 c C -0.681 173.624 174.090 0.358 0.000 1.949 961 c CA -0.846 55.569 56.329 0.144 0.000 1.428 961 c CB 0.832 43.382 42.510 0.067 0.000 2.409 961 c HN 0.639 nan 8.230 nan 0.000 0.460 962 A N 0.290 123.443 122.820 0.554 0.000 2.427 962 A HA 0.827 5.147 4.320 -0.000 0.000 0.298 962 A C -1.119 176.592 177.584 0.211 0.000 1.036 962 A CA -0.031 52.227 52.037 0.368 0.000 0.701 962 A CB 1.265 20.357 19.000 0.153 0.000 1.250 962 A HN 1.029 nan 8.150 nan 0.000 0.412 963 E N 1.324 121.429 120.200 -0.159 0.000 2.290 963 E HA 0.507 4.857 4.350 -0.000 0.000 0.274 963 E C -2.324 174.179 176.600 -0.162 0.000 0.889 963 E CA -0.453 55.701 56.400 -0.410 0.000 0.760 963 E CB 1.710 30.666 29.700 -1.241 0.000 1.206 963 E HN 0.617 nan 8.360 nan 0.000 0.419 964 Y N 3.542 123.701 120.300 -0.234 0.000 2.341 964 Y HA 0.536 5.086 4.550 -0.000 0.000 0.338 964 Y C -1.079 174.842 175.900 0.035 0.000 0.965 964 Y CA -0.691 57.337 58.100 -0.119 0.000 1.108 964 Y CB 1.251 39.559 38.460 -0.252 0.000 1.180 964 Y HN 0.511 nan 8.280 nan 0.000 0.458 965 R N 2.463 122.973 120.500 0.018 0.000 2.686 965 R HA 0.548 4.888 4.340 -0.000 0.000 0.283 965 R C -0.629 175.758 176.300 0.146 0.000 0.978 965 R CA -1.050 55.102 56.100 0.088 0.000 0.897 965 R CB 1.762 32.053 30.300 -0.014 0.000 1.192 965 R HN 0.734 nan 8.270 nan 0.000 0.457 966 S N -0.151 115.561 115.700 0.020 0.000 2.585 966 S HA 0.011 4.481 4.470 -0.000 0.000 0.273 966 S C 1.199 175.651 174.600 -0.247 0.000 1.339 966 S CA -0.059 57.871 58.200 -0.450 0.000 1.028 966 S CB 1.279 64.185 63.200 -0.491 0.000 0.906 966 S HN 0.767 nan 8.310 nan 0.000 0.528 967 T N -0.396 113.959 114.554 -0.332 0.000 2.978 967 T HA 0.070 4.420 4.350 -0.000 0.000 0.262 967 T C 0.700 175.273 174.700 -0.212 0.000 1.063 967 T CA 0.194 62.165 62.100 -0.214 0.000 1.140 967 T CB -0.588 68.156 68.868 -0.207 0.000 0.886 967 T HN 0.597 nan 8.240 nan 0.000 0.470 968 N N 1.849 120.379 118.700 -0.284 0.000 2.463 968 N HA 0.463 5.202 4.740 -0.000 0.000 0.270 968 N C -0.120 175.166 175.510 -0.373 0.000 1.205 968 N CA -0.434 52.389 53.050 -0.379 0.000 0.974 968 N CB 1.307 39.436 38.487 -0.597 0.000 1.197 968 N HN 0.503 nan 8.380 nan 0.000 0.504 969 I N -1.627 118.666 120.570 -0.462 0.000 2.607 969 I HA 0.533 4.703 4.170 -0.000 0.000 0.305 969 I C -1.221 174.540 176.117 -0.594 0.000 0.995 969 I CA -0.750 60.384 61.300 -0.277 0.000 1.148 969 I CB 1.092 39.024 38.000 -0.114 0.000 1.323 969 I HN 0.326 nan 8.210 nan 0.000 0.461 970 Y N 1.798 122.089 120.300 -0.014 0.000 2.524 970 Y HA 0.738 5.287 4.550 -0.000 0.000 0.347 970 Y C 0.585 176.553 175.900 0.113 0.000 1.005 970 Y CA -0.524 57.531 58.100 -0.075 0.000 1.025 970 Y CB 2.224 40.518 38.460 -0.277 0.000 1.275 970 Y HN 0.831 nan 8.280 nan 0.000 0.460 971 G N -0.043 108.846 108.800 0.148 0.000 3.039 971 G HA2 0.305 4.265 3.960 -0.000 0.000 0.159 971 G HA3 0.305 4.265 3.960 -0.000 0.000 0.159 971 G C -1.188 173.619 174.900 -0.155 0.000 1.284 971 G CA -0.844 44.154 45.100 -0.170 0.000 0.996 971 G HN 0.549 nan 8.290 nan 0.000 0.592 972 Y N 0.276 120.312 120.300 -0.439 0.000 2.788 972 Y HA 0.330 4.880 4.550 -0.000 0.000 0.341 972 Y C 1.245 177.228 175.900 0.138 0.000 1.258 972 Y CA 1.306 59.189 58.100 -0.362 0.000 1.503 972 Y CB 0.496 38.697 38.460 -0.431 0.000 1.325 972 Y HN 0.885 nan 8.280 nan 0.000 0.614 973 G N 1.091 110.140 108.800 0.416 0.000 2.362 973 G HA2 0.228 4.188 3.960 -0.000 0.000 0.288 973 G HA3 0.228 4.188 3.960 -0.000 0.000 0.288 973 G C -2.515 172.573 174.900 0.312 0.000 1.305 973 G CA -1.255 43.972 45.100 0.211 0.000 0.910 973 G HN 0.558 nan 8.290 nan 0.000 0.518 974 L N 0.452 121.676 121.223 0.002 0.000 2.272 974 L HA 0.816 5.155 4.340 -0.000 0.000 0.289 974 L C -1.193 175.692 176.870 0.025 0.000 1.032 974 L CA -1.018 53.885 54.840 0.104 0.000 0.810 974 L CB 0.653 42.706 42.059 -0.010 0.000 1.205 974 L HN 0.520 nan 8.230 nan 0.000 0.422 975 Y N 3.731 124.066 120.300 0.058 0.000 2.328 975 Y HA 0.565 5.115 4.550 -0.000 0.000 0.337 975 Y C -0.058 175.809 175.900 -0.054 0.000 0.966 975 Y CA -0.560 57.547 58.100 0.013 0.000 1.136 975 Y CB 1.476 39.752 38.460 -0.307 0.000 1.170 975 Y HN 0.558 nan 8.280 nan 0.000 0.470 976 E N 2.218 122.507 120.200 0.148 0.000 2.293 976 E HA 0.676 5.026 4.350 -0.000 0.000 0.270 976 E C -1.608 174.913 176.600 -0.131 0.000 0.879 976 E CA -1.118 55.334 56.400 0.088 0.000 0.756 976 E CB 3.370 33.257 29.700 0.312 0.000 1.208 976 E HN 0.317 nan 8.360 nan 0.000 0.428 977 V N 1.451 121.134 119.914 -0.384 0.000 2.777 977 V HA 0.402 4.522 4.120 -0.000 0.000 0.306 977 V C -1.411 174.348 176.094 -0.559 0.000 1.112 977 V CA -0.392 61.560 62.300 -0.580 0.000 0.917 977 V CB 2.196 33.572 31.823 -0.745 0.000 1.018 977 V HN 0.644 nan 8.190 nan 0.000 0.426 978 S N 8.244 123.363 115.700 -0.968 0.000 2.422 978 S HA 0.841 5.311 4.470 -0.000 0.000 0.308 978 S C -0.480 174.085 174.600 -0.059 0.000 1.097 978 S CA -0.496 57.377 58.200 -0.545 0.000 1.099 978 S CB 0.265 62.937 63.200 -0.880 0.000 0.976 978 S HN 0.945 nan 8.310 nan 0.000 0.471 979 M N 2.999 122.674 119.600 0.125 0.000 2.813 979 M HA 0.612 5.091 4.480 -0.000 0.000 0.270 979 M C -1.671 174.402 176.300 -0.379 0.000 1.267 979 M CA -1.043 54.193 55.300 -0.108 0.000 0.822 979 M CB 1.940 34.316 32.600 -0.374 0.000 1.671 979 M HN 0.410 nan 8.290 nan 0.000 0.468 980 K N 2.015 121.960 120.400 -0.759 0.000 2.705 980 K HA 0.518 4.838 4.320 -0.000 0.000 0.238 980 K C -2.965 173.243 176.600 -0.653 0.000 0.996 980 K CA -1.348 54.458 56.287 -0.802 0.000 1.007 980 K CB 1.977 33.725 32.500 -1.253 0.000 1.206 980 K HN 0.452 nan 8.250 nan 0.000 0.488 981 P HA 0.115 nan 4.420 nan 0.000 0.274 981 P C -0.563 176.547 177.300 -0.317 0.000 1.246 981 P CA -0.400 62.392 63.100 -0.513 0.000 0.795 981 P CB 1.054 32.351 31.700 -0.672 0.000 1.006 982 A N 1.939 124.631 122.820 -0.214 0.000 2.386 982 A HA 0.241 4.561 4.320 -0.000 0.000 0.248 982 A C 0.329 177.822 177.584 -0.151 0.000 1.082 982 A CA -0.093 51.852 52.037 -0.153 0.000 0.789 982 A CB -0.196 18.725 19.000 -0.132 0.000 1.025 982 A HN 0.561 nan 8.150 nan 0.000 0.490 983 K N 1.316 121.644 120.400 -0.121 0.000 2.307 983 K HA 0.514 4.834 4.320 -0.000 0.000 0.263 983 K C -1.143 175.397 176.600 -0.100 0.000 0.973 983 K CA -0.316 55.904 56.287 -0.110 0.000 0.846 983 K CB 0.592 33.039 32.500 -0.088 0.000 1.100 983 K HN 0.871 nan 8.250 nan 0.000 0.438 984 N N 1.143 119.775 118.700 -0.114 0.000 3.997 984 N HA -0.022 4.717 4.740 -0.000 0.000 0.209 984 N C -1.743 173.700 175.510 -0.112 0.000 1.108 984 N CA -0.429 52.566 53.050 -0.092 0.000 1.020 984 N CB 1.676 40.130 38.487 -0.055 0.000 1.628 984 N HN 0.441 nan 8.380 nan 0.000 0.588 985 T N 1.116 115.615 114.554 -0.092 0.000 2.946 985 T HA 0.403 4.753 4.350 -0.000 0.000 0.311 985 T C 1.319 175.972 174.700 -0.078 0.000 1.063 985 T CA 1.946 63.982 62.100 -0.107 0.000 1.139 985 T CB -0.238 68.574 68.868 -0.094 0.000 0.994 985 T HN 1.121 nan 8.240 nan 0.000 0.547 986 G N 3.217 111.917 108.800 -0.167 0.000 2.148 986 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.254 986 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.254 986 G C 0.166 174.826 174.900 -0.400 0.000 0.981 986 G CA 0.486 45.467 45.100 -0.197 0.000 0.670 986 G HN 1.279 nan 8.290 nan 0.000 0.528 987 I N -3.356 116.924 120.570 -0.483 0.000 3.108 987 I HA 0.922 5.092 4.170 -0.000 0.000 0.312 987 I C -0.396 175.259 176.117 -0.769 0.000 1.095 987 I CA -1.727 59.170 61.300 -0.670 0.000 1.000 987 I CB 2.419 40.105 38.000 -0.523 0.000 1.229 987 I HN -0.051 nan 8.210 nan 0.000 0.454 988 V N 1.734 121.063 119.914 -0.976 0.000 2.709 988 V HA 0.522 4.642 4.120 -0.000 0.000 0.308 988 V C -0.351 175.479 176.094 -0.439 0.000 1.062 988 V CA -0.345 61.480 62.300 -0.792 0.000 0.901 988 V CB 2.026 33.166 31.823 -1.138 0.000 1.003 988 V HN 0.884 nan 8.190 nan 0.000 0.425 989 S N 2.498 118.130 115.700 -0.113 0.000 2.503 989 S HA 0.874 5.343 4.470 -0.000 0.000 0.301 989 S C -0.290 174.517 174.600 0.346 0.000 1.087 989 S CA -0.623 57.651 58.200 0.123 0.000 1.042 989 S CB 1.827 65.050 63.200 0.038 0.000 1.043 989 S HN 1.048 nan 8.310 nan 0.000 0.489 990 S N 1.521 117.537 115.700 0.527 0.000 2.651 990 S HA 0.860 5.329 4.470 -0.000 0.000 0.279 990 S C -1.479 173.637 174.600 0.859 0.000 1.148 990 S CA -0.844 57.745 58.200 0.649 0.000 0.837 990 S CB 1.548 65.108 63.200 0.600 0.000 1.138 990 S HN 0.627 nan 8.310 nan 0.000 0.478 991 F N 2.080 122.465 119.950 0.725 0.000 2.588 991 F HA 0.773 5.300 4.527 -0.000 0.000 0.318 991 F C -1.831 174.460 175.800 0.818 0.000 1.155 991 F CA -0.948 57.462 58.000 0.683 0.000 0.967 991 F CB 1.375 40.740 39.000 0.609 0.000 1.236 991 F HN 0.892 nan 8.300 nan 0.000 0.455 992 F N 1.632 121.457 119.950 -0.208 0.000 2.741 992 F HA 0.729 5.255 4.527 -0.000 0.000 0.311 992 F C -1.368 174.385 175.800 -0.079 0.000 1.149 992 F CA -0.868 57.131 58.000 -0.001 0.000 0.930 992 F CB 0.781 39.898 39.000 0.194 0.000 1.312 992 F HN 0.463 nan 8.300 nan 0.000 0.450 993 T N -0.471 114.147 114.554 0.107 0.000 2.902 993 T HA 0.714 5.064 4.350 -0.000 0.000 0.283 993 T C -1.656 173.183 174.700 0.231 0.000 1.009 993 T CA -0.650 61.458 62.100 0.014 0.000 1.051 993 T CB 1.977 70.783 68.868 -0.104 0.000 0.999 993 T HN 1.051 nan 8.240 nan 0.000 0.474 994 Y N 0.155 120.476 120.300 0.035 0.000 2.480 994 Y HA 0.540 5.090 4.550 -0.000 0.000 0.329 994 Y C -0.863 174.968 175.900 -0.115 0.000 1.127 994 Y CA -0.457 57.691 58.100 0.082 0.000 1.037 994 Y CB 2.206 40.810 38.460 0.240 0.000 1.320 994 Y HN 1.082 nan 8.280 nan 0.000 0.446 995 T N 3.289 117.253 114.554 -0.983 0.000 2.894 995 T HA 0.862 5.211 4.350 -0.000 0.000 0.309 995 T C -0.804 173.169 174.700 -1.213 0.000 1.208 995 T CA 0.143 61.601 62.100 -1.070 0.000 1.016 995 T CB 1.506 70.130 68.868 -0.408 0.000 1.192 995 T HN 1.313 nan 8.240 nan 0.000 0.491 996 G N 2.381 110.707 108.800 -0.790 0.000 2.490 996 G HA2 0.500 4.460 3.960 -0.000 0.000 0.308 996 G HA3 0.500 4.460 3.960 -0.000 0.000 0.308 996 G C -2.493 172.381 174.900 -0.043 0.000 1.286 996 G CA -0.599 44.295 45.100 -0.344 0.000 0.825 996 G HN 0.446 nan 8.290 nan 0.000 0.479 997 P HA -0.042 nan 4.420 nan 0.000 0.216 997 P C 2.040 179.387 177.300 0.080 0.000 1.153 997 P CA 2.462 65.588 63.100 0.044 0.000 0.858 997 P CB 0.039 31.752 31.700 0.022 0.000 0.789 998 A N -1.036 121.862 122.820 0.130 0.000 2.125 998 A HA -0.195 4.124 4.320 -0.000 0.000 0.219 998 A C 1.719 179.366 177.584 0.104 0.000 1.156 998 A CA 1.236 53.335 52.037 0.103 0.000 0.671 998 A CB -1.472 17.575 19.000 0.078 0.000 0.794 998 A HN 0.375 nan 8.150 nan 0.000 0.459 999 H N -1.864 117.205 119.070 -0.001 0.000 2.586 999 H HA 0.279 4.835 4.556 -0.000 0.000 0.273 999 H C 1.457 176.775 175.328 -0.017 0.000 0.997 999 H CA 0.165 56.208 56.048 -0.008 0.000 1.177 999 H CB 0.428 30.189 29.762 -0.001 0.000 1.471 999 H HN 0.630 nan 8.280 nan 0.000 0.538 1000 G N 2.321 111.185 108.800 0.106 0.000 2.132 1000 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.228 1000 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.228 1000 G C 0.447 175.375 174.900 0.046 0.000 1.000 1000 G CA 0.564 45.696 45.100 0.054 0.000 0.693 1000 G HN 0.585 nan 8.290 nan 0.000 0.515 1001 T N -3.174 111.408 114.554 0.046 0.000 2.838 1001 T HA 0.703 5.052 4.350 -0.000 0.000 0.292 1001 T C 0.227 174.942 174.700 0.025 0.000 1.113 1001 T CA 0.180 62.295 62.100 0.024 0.000 1.008 1001 T CB 1.739 70.608 68.868 0.002 0.000 1.259 1001 T HN 1.032 nan 8.240 nan 0.000 0.520 1002 Q N 0.178 120.002 119.800 0.039 0.000 2.492 1002 Q HA 0.150 4.489 4.340 -0.000 0.000 0.238 1002 Q C -0.933 175.122 176.000 0.091 0.000 1.045 1002 Q CA -0.806 55.044 55.803 0.078 0.000 0.934 1002 Q CB 0.426 29.212 28.738 0.081 0.000 1.276 1002 Q HN 0.737 nan 8.270 nan 0.000 0.521 1003 W N 3.030 124.279 121.300 -0.085 0.000 2.422 1003 W HA 0.328 4.987 4.660 -0.000 0.000 0.349 1003 W C -1.673 174.782 176.519 -0.107 0.000 1.062 1003 W CA -0.955 56.290 57.345 -0.167 0.000 1.497 1003 W CB -0.038 29.373 29.460 -0.082 0.000 1.407 1003 W HN 0.648 nan 8.180 nan 0.000 0.393 1004 D N 3.994 124.469 120.400 0.124 0.000 2.375 1004 D HA 0.300 4.939 4.640 -0.000 0.000 0.247 1004 D C -0.726 175.578 176.300 0.006 0.000 1.061 1004 D CA -0.132 53.889 54.000 0.036 0.000 0.834 1004 D CB 1.802 42.615 40.800 0.021 0.000 1.247 1004 D HN 0.406 nan 8.370 nan 0.000 0.489 1005 Q N 2.069 121.893 119.800 0.039 0.000 2.426 1005 Q HA 0.519 4.859 4.340 -0.000 0.000 0.278 1005 Q C -1.921 174.086 176.000 0.013 0.000 1.007 1005 Q CA -0.661 55.207 55.803 0.108 0.000 0.850 1005 Q CB 1.719 30.733 28.738 0.460 0.000 1.427 1005 Q HN 0.474 nan 8.270 nan 0.000 0.391 1006 I N 3.557 124.051 120.570 -0.127 0.000 2.499 1006 I HA 0.401 4.571 4.170 -0.000 0.000 0.288 1006 I C -1.252 174.837 176.117 -0.047 0.000 1.048 1006 I CA -0.706 60.421 61.300 -0.287 0.000 1.062 1006 I CB 1.929 39.287 38.000 -1.071 0.000 1.238 1006 I HN 0.650 nan 8.210 nan 0.000 0.426 1007 D N 7.208 127.750 120.400 0.237 0.000 2.671 1007 D HA 0.551 5.191 4.640 -0.000 0.000 0.232 1007 D C -0.890 175.742 176.300 0.553 0.000 1.114 1007 D CA -0.445 53.804 54.000 0.415 0.000 0.858 1007 D CB 2.765 43.751 40.800 0.310 0.000 1.544 1007 D HN 0.280 nan 8.370 nan 0.000 0.471 1008 I N 0.680 121.623 120.570 0.623 0.000 2.389 1008 I HA 0.213 4.382 4.170 -0.000 0.000 0.288 1008 I C -0.422 175.859 176.117 0.274 0.000 0.999 1008 I CA -0.526 61.093 61.300 0.532 0.000 1.129 1008 I CB 1.669 40.084 38.000 0.693 0.000 1.288 1008 I HN 0.111 nan 8.210 nan 0.000 0.444 1009 Q N 5.714 125.522 119.800 0.014 0.000 2.337 1009 Q HA 0.506 4.845 4.340 -0.000 0.000 0.270 1009 Q C -1.512 174.291 176.000 -0.328 0.000 1.043 1009 Q CA -0.691 55.100 55.803 -0.020 0.000 0.794 1009 Q CB 2.941 31.738 28.738 0.098 0.000 1.281 1009 Q HN 0.437 nan 8.270 nan 0.000 0.446 1010 F N 2.822 122.725 119.950 -0.078 0.000 2.334 1010 F HA 0.318 4.845 4.527 -0.000 0.000 0.367 1010 F C -0.070 175.578 175.800 -0.254 0.000 1.115 1010 F CA -0.703 57.193 58.000 -0.174 0.000 1.116 1010 F CB 0.611 39.502 39.000 -0.183 0.000 1.230 1010 F HN 0.237 nan 8.300 nan 0.000 0.484 1011 L N 3.517 124.628 121.223 -0.187 0.000 2.418 1011 L HA 0.213 4.552 4.340 -0.000 0.000 0.274 1011 L C 1.550 178.269 176.870 -0.251 0.000 1.135 1011 L CA -0.144 54.493 54.840 -0.340 0.000 0.870 1011 L CB 0.543 42.348 42.059 -0.423 0.000 1.154 1011 L HN 0.889 nan 8.230 nan 0.000 0.462 1012 G N 3.336 111.964 108.800 -0.286 0.000 2.470 1012 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 1012 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 1012 G C 1.493 176.281 174.900 -0.187 0.000 1.121 1012 G CA 0.613 45.583 45.100 -0.217 0.000 0.766 1012 G HN 0.868 nan 8.290 nan 0.000 0.553 1013 K N -0.629 119.640 120.400 -0.219 0.000 2.283 1013 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 1013 K C 0.033 176.547 176.600 -0.143 0.000 1.048 1013 K CA 1.258 57.440 56.287 -0.175 0.000 0.948 1013 K CB 0.283 32.667 32.500 -0.192 0.000 0.742 1013 K HN 0.152 nan 8.250 nan 0.000 0.458 1014 D N 0.759 121.071 120.400 -0.147 0.000 2.351 1014 D HA 0.018 4.658 4.640 -0.000 0.000 0.235 1014 D C -0.282 175.953 176.300 -0.108 0.000 1.331 1014 D CA -0.370 53.558 54.000 -0.119 0.000 0.959 1014 D CB 1.214 41.942 40.800 -0.119 0.000 1.432 1014 D HN 0.175 nan 8.370 nan 0.000 0.544 1015 T N -0.984 113.517 114.554 -0.088 0.000 3.194 1015 T HA -0.014 4.336 4.350 -0.000 0.000 0.251 1015 T C 1.463 176.119 174.700 -0.074 0.000 1.132 1015 T CA 0.774 62.839 62.100 -0.059 0.000 1.028 1015 T CB -0.324 68.501 68.868 -0.073 0.000 0.976 1015 T HN 0.317 nan 8.240 nan 0.000 0.535 1016 T N -1.494 112.995 114.554 -0.108 0.000 3.129 1016 T HA 0.296 4.646 4.350 -0.000 0.000 0.251 1016 T C 0.414 174.988 174.700 -0.211 0.000 1.117 1016 T CA -0.311 61.691 62.100 -0.165 0.000 1.034 1016 T CB -0.125 68.667 68.868 -0.126 0.000 0.968 1016 T HN 0.378 nan 8.240 nan 0.000 0.526 1017 K N -0.016 120.280 120.400 -0.174 0.000 2.444 1017 K HA 0.758 5.078 4.320 -0.000 0.000 0.252 1017 K C -1.756 174.699 176.600 -0.241 0.000 0.993 1017 K CA -1.024 55.132 56.287 -0.218 0.000 0.847 1017 K CB 3.040 35.418 32.500 -0.203 0.000 1.340 1017 K HN -0.001 nan 8.250 nan 0.000 0.446 1018 V N 1.006 120.682 119.914 -0.395 0.000 2.925 1018 V HA 0.312 4.432 4.120 -0.000 0.000 0.311 1018 V C -1.583 174.088 176.094 -0.705 0.000 1.104 1018 V CA -0.528 61.400 62.300 -0.621 0.000 0.954 1018 V CB 2.086 33.457 31.823 -0.753 0.000 1.022 1018 V HN 0.790 nan 8.190 nan 0.000 0.427 1019 Q N 4.470 123.917 119.800 -0.588 0.000 2.322 1019 Q HA 0.553 4.893 4.340 -0.000 0.000 0.265 1019 Q C -1.781 174.031 176.000 -0.314 0.000 0.985 1019 Q CA -0.492 55.050 55.803 -0.435 0.000 0.849 1019 Q CB 1.563 30.218 28.738 -0.137 0.000 1.274 1019 Q HN 0.727 nan 8.270 nan 0.000 0.449 1020 F N 2.729 122.476 119.950 -0.338 0.000 2.458 1020 F HA 0.566 5.093 4.527 -0.000 0.000 0.330 1020 F C 0.520 176.144 175.800 -0.293 0.000 1.082 1020 F CA -0.941 56.776 58.000 -0.472 0.000 0.995 1020 F CB 1.822 40.085 39.000 -1.228 0.000 1.170 1020 F HN 0.575 nan 8.300 nan 0.000 0.478 1021 N N 1.230 120.035 118.700 0.175 0.000 3.116 1021 N HA 0.447 5.187 4.740 -0.000 0.000 0.244 1021 N C -1.998 173.798 175.510 0.477 0.000 1.485 1021 N CA -0.802 52.385 53.050 0.228 0.000 0.884 1021 N CB 1.977 40.541 38.487 0.128 0.000 1.415 1021 N HN 0.585 nan 8.380 nan 0.000 0.524 1022 Y N -1.726 118.696 120.300 0.203 0.000 2.624 1022 Y HA 0.699 5.249 4.550 -0.000 0.000 0.334 1022 Y C -1.958 173.981 175.900 0.066 0.000 1.155 1022 Y CA -0.984 57.198 58.100 0.136 0.000 1.046 1022 Y CB 0.894 39.355 38.460 0.000 0.000 1.316 1022 Y HN 0.379 nan 8.280 nan 0.000 0.457 1023 Y N 0.280 120.553 120.300 -0.045 0.000 2.499 1023 Y HA 0.739 5.289 4.550 -0.000 0.000 0.347 1023 Y C -0.549 175.250 175.900 -0.167 0.000 0.987 1023 Y CA -1.008 56.910 58.100 -0.304 0.000 1.044 1023 Y CB 2.920 40.861 38.460 -0.864 0.000 1.245 1023 Y HN 0.759 nan 8.280 nan 0.000 0.461 1024 T N 2.766 117.317 114.554 -0.005 0.000 2.949 1024 T HA 0.191 4.541 4.350 -0.000 0.000 0.300 1024 T C -0.490 174.222 174.700 0.019 0.000 0.988 1024 T CA -0.967 61.163 62.100 0.048 0.000 0.993 1024 T CB 0.588 69.521 68.868 0.108 0.000 0.984 1024 T HN 0.665 nan 8.240 nan 0.000 0.442 1025 N N 2.165 120.894 118.700 0.048 0.000 2.716 1025 N HA -0.233 4.507 4.740 -0.000 0.000 0.250 1025 N C 1.120 176.667 175.510 0.062 0.000 1.033 1025 N CA 2.028 55.120 53.050 0.069 0.000 0.727 1025 N CB -1.206 37.318 38.487 0.061 0.000 0.950 1025 N HN 1.340 nan 8.380 nan 0.000 0.541 1026 G N -2.685 106.127 108.800 0.021 0.000 2.184 1026 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 1026 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 1026 G C 0.009 174.838 174.900 -0.117 0.000 0.975 1026 G CA 0.383 45.474 45.100 -0.015 0.000 0.642 1026 G HN 0.854 nan 8.290 nan 0.000 0.536 1027 V N 1.148 120.975 119.914 -0.146 0.000 2.333 1027 V HA 0.710 4.830 4.120 -0.000 0.000 0.274 1027 V C 1.175 176.939 176.094 -0.551 0.000 1.028 1027 V CA 0.241 62.397 62.300 -0.240 0.000 0.851 1027 V CB 0.821 32.567 31.823 -0.128 0.000 1.000 1027 V HN 0.578 nan 8.190 nan 0.000 0.456 1028 G N 2.869 111.029 108.800 -1.068 0.000 3.227 1028 G HA2 0.561 4.520 3.960 -0.000 0.000 0.171 1028 G HA3 0.561 4.520 3.960 -0.000 0.000 0.171 1028 G C 0.868 174.982 174.900 -1.309 0.000 1.463 1028 G CA -0.059 44.024 45.100 -1.695 0.000 1.016 1028 G HN 1.614 nan 8.290 nan 0.000 0.594 1029 G N -1.262 106.932 108.800 -1.009 0.000 2.198 1029 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.257 1029 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.257 1029 G C 0.267 174.660 174.900 -0.845 0.000 1.042 1029 G CA 0.970 45.614 45.100 -0.760 0.000 0.791 1029 G HN 0.907 nan 8.290 nan 0.000 0.502 1030 H N -0.665 118.136 119.070 -0.448 0.000 2.581 1030 H HA 0.383 4.939 4.556 -0.000 0.000 0.275 1030 H C 0.648 175.857 175.328 -0.198 0.000 1.126 1030 H CA -0.331 55.519 56.048 -0.329 0.000 1.097 1030 H CB 0.492 29.913 29.762 -0.568 0.000 1.626 1030 H HN 0.443 nan 8.280 nan 0.000 0.565 1031 E N 2.017 122.115 120.200 -0.171 0.000 2.529 1031 E HA 0.051 4.401 4.350 -0.000 0.000 0.259 1031 E C 0.104 176.599 176.600 -0.175 0.000 0.966 1031 E CA 0.376 56.687 56.400 -0.147 0.000 0.937 1031 E CB 0.440 30.042 29.700 -0.163 0.000 0.923 1031 E HN 0.127 nan 8.360 nan 0.000 0.468 1032 K N 2.213 122.460 120.400 -0.256 0.000 2.507 1032 K HA 0.366 4.686 4.320 -0.000 0.000 0.252 1032 K C -1.756 174.584 176.600 -0.433 0.000 0.943 1032 K CA -0.677 55.371 56.287 -0.398 0.000 0.808 1032 K CB 1.211 33.248 32.500 -0.773 0.000 1.142 1032 K HN 0.272 nan 8.250 nan 0.000 0.426 1033 V N 5.702 125.408 119.914 -0.347 0.000 2.427 1033 V HA 0.517 4.637 4.120 -0.000 0.000 0.286 1033 V C -0.242 175.636 176.094 -0.360 0.000 1.034 1033 V CA -0.761 61.330 62.300 -0.349 0.000 0.893 1033 V CB 1.216 32.907 31.823 -0.221 0.000 0.982 1033 V HN 0.662 nan 8.190 nan 0.000 0.452 1034 I N 3.118 123.424 120.570 -0.440 0.000 2.509 1034 I HA 0.369 4.538 4.170 -0.000 0.000 0.293 1034 I C 0.287 176.241 176.117 -0.270 0.000 1.020 1034 I CA -0.198 60.897 61.300 -0.341 0.000 1.088 1034 I CB 2.266 40.010 38.000 -0.428 0.000 1.267 1034 I HN 0.517 nan 8.210 nan 0.000 0.430 1035 S N 6.237 121.827 115.700 -0.184 0.000 2.474 1035 S HA 0.336 4.806 4.470 -0.000 0.000 0.276 1035 S C 1.438 175.929 174.600 -0.181 0.000 1.227 1035 S CA -0.472 57.627 58.200 -0.169 0.000 1.050 1035 S CB 0.845 63.977 63.200 -0.114 0.000 0.939 1035 S HN 0.435 nan 8.310 nan 0.000 0.490 1036 L N 2.731 123.778 121.223 -0.292 0.000 2.179 1036 L HA 0.129 4.469 4.340 -0.000 0.000 0.208 1036 L C 1.939 178.606 176.870 -0.339 0.000 1.096 1036 L CA 0.729 55.297 54.840 -0.453 0.000 0.779 1036 L CB -0.501 40.932 42.059 -1.043 0.000 0.922 1036 L HN 0.976 nan 8.230 nan 0.000 0.443 1037 G N 0.047 108.713 108.800 -0.223 0.000 2.141 1037 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.231 1037 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.231 1037 G C 0.074 175.055 174.900 0.136 0.000 0.984 1037 G CA 0.168 45.269 45.100 0.001 0.000 0.660 1037 G HN 0.381 nan 8.290 nan 0.000 0.525 1038 F N -2.479 117.452 119.950 -0.032 0.000 2.842 1038 F HA 0.656 5.183 4.527 -0.000 0.000 0.319 1038 F C -1.280 174.493 175.800 -0.044 0.000 1.159 1038 F CA -1.484 56.491 58.000 -0.042 0.000 0.902 1038 F CB 0.653 39.601 39.000 -0.087 0.000 1.311 1038 F HN -0.025 nan 8.300 nan 0.000 0.453 1039 D N 1.369 121.893 120.400 0.207 0.000 2.396 1039 D HA 0.479 5.119 4.640 -0.000 0.000 0.225 1039 D C 0.938 177.372 176.300 0.224 0.000 1.121 1039 D CA 0.276 54.334 54.000 0.096 0.000 0.853 1039 D CB 1.806 42.645 40.800 0.064 0.000 1.043 1039 D HN 0.885 nan 8.370 nan 0.000 0.500 1040 A N 3.040 125.937 122.820 0.128 0.000 2.024 1040 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 1040 A C 2.007 179.583 177.584 -0.013 0.000 1.164 1040 A CA 1.770 53.916 52.037 0.182 0.000 0.643 1040 A CB -0.394 18.602 19.000 -0.006 0.000 0.806 1040 A HN 0.592 nan 8.150 nan 0.000 0.451 1041 S N -0.774 114.884 115.700 -0.070 0.000 2.561 1041 S HA 0.015 4.484 4.470 -0.000 0.000 0.225 1041 S C 1.312 175.854 174.600 -0.097 0.000 0.977 1041 S CA 0.945 59.064 58.200 -0.135 0.000 0.926 1041 S CB -0.195 62.934 63.200 -0.117 0.000 0.769 1041 S HN 0.605 nan 8.310 nan 0.000 0.533 1042 K N 0.840 121.234 120.400 -0.010 0.000 2.374 1042 K HA 0.376 4.695 4.320 -0.000 0.000 0.196 1042 K C 0.719 177.318 176.600 -0.002 0.000 1.023 1042 K CA 0.248 56.538 56.287 0.005 0.000 1.103 1042 K CB 0.749 33.282 32.500 0.055 0.000 0.848 1042 K HN 0.492 nan 8.250 nan 0.000 0.528 1043 G N 0.274 109.049 108.800 -0.043 0.000 2.451 1043 G HA2 0.333 4.293 3.960 -0.000 0.000 0.292 1043 G HA3 0.333 4.293 3.960 -0.000 0.000 0.292 1043 G C -1.799 172.960 174.900 -0.235 0.000 1.427 1043 G CA -0.981 44.059 45.100 -0.100 0.000 0.792 1043 G HN -0.026 nan 8.290 nan 0.000 0.498 1044 F N 1.542 121.382 119.950 -0.183 0.000 2.404 1044 F HA 0.563 5.090 4.527 -0.000 0.000 0.345 1044 F C 1.007 176.578 175.800 -0.382 0.000 1.110 1044 F CA 0.014 57.916 58.000 -0.163 0.000 1.130 1044 F CB 1.307 40.231 39.000 -0.127 0.000 1.129 1044 F HN 0.238 nan 8.300 nan 0.000 0.500 1045 H N 0.509 119.605 119.070 0.043 0.000 2.907 1045 H HA 0.390 4.946 4.556 -0.000 0.000 0.361 1045 H C -0.909 174.263 175.328 -0.260 0.000 1.194 1045 H CA -1.002 54.952 56.048 -0.156 0.000 1.152 1045 H CB 2.204 31.775 29.762 -0.318 0.000 1.867 1045 H HN 0.334 nan 8.280 nan 0.000 0.561 1046 T N 2.237 116.673 114.554 -0.196 0.000 2.767 1046 T HA 0.367 4.717 4.350 -0.000 0.000 0.284 1046 T C -0.739 173.798 174.700 -0.271 0.000 0.973 1046 T CA -0.492 61.510 62.100 -0.162 0.000 0.996 1046 T CB -0.038 68.864 68.868 0.056 0.000 0.927 1046 T HN 0.241 nan 8.240 nan 0.000 0.456 1047 Y N 1.110 121.524 120.300 0.190 0.000 2.468 1047 Y HA 0.729 5.279 4.550 -0.000 0.000 0.342 1047 Y C 0.260 176.298 175.900 0.229 0.000 1.021 1047 Y CA -1.054 57.235 58.100 0.315 0.000 1.079 1047 Y CB 1.825 40.548 38.460 0.438 0.000 1.226 1047 Y HN 0.820 nan 8.280 nan 0.000 0.460 1048 A N 2.420 125.528 122.820 0.480 0.000 2.606 1048 A HA 0.867 5.187 4.320 -0.000 0.000 0.293 1048 A C -1.912 175.931 177.584 0.432 0.000 1.082 1048 A CA -0.789 51.453 52.037 0.342 0.000 0.685 1048 A CB 1.085 20.250 19.000 0.275 0.000 1.284 1048 A HN 0.725 nan 8.150 nan 0.000 0.408 1049 F N -0.258 119.893 119.950 0.335 0.000 2.578 1049 F HA 0.755 5.282 4.527 -0.000 0.000 0.311 1049 F C -0.893 175.060 175.800 0.255 0.000 1.094 1049 F CA -0.909 57.124 58.000 0.054 0.000 0.923 1049 F CB 1.785 40.466 39.000 -0.532 0.000 1.230 1049 F HN 0.418 nan 8.300 nan 0.000 0.450 1050 D N 2.913 123.598 120.400 0.475 0.000 2.392 1050 D HA 0.170 4.810 4.640 -0.000 0.000 0.228 1050 D C -1.801 174.776 176.300 0.462 0.000 1.074 1050 D CA -0.104 54.190 54.000 0.489 0.000 0.838 1050 D CB 0.857 41.955 40.800 0.497 0.000 1.067 1050 D HN 0.646 nan 8.370 nan 0.000 0.511 1051 W N 5.756 127.241 121.300 0.309 0.000 2.314 1051 W HA 0.424 5.084 4.660 -0.000 0.000 0.310 1051 W C -1.270 175.319 176.519 0.117 0.000 1.075 1051 W CA -0.616 56.831 57.345 0.169 0.000 1.253 1051 W CB 0.572 30.214 29.460 0.303 0.000 1.238 1051 W HN 0.254 nan 8.180 nan 0.000 0.440 1052 Q N 5.939 125.643 119.800 -0.160 0.000 2.484 1052 Q HA 0.328 4.668 4.340 -0.000 0.000 0.285 1052 Q C -1.866 173.652 176.000 -0.803 0.000 1.097 1052 Q CA -2.021 53.358 55.803 -0.708 0.000 0.802 1052 Q CB 1.423 29.549 28.738 -1.019 0.000 1.444 1052 Q HN 0.143 nan 8.270 nan 0.000 0.429 1053 P HA -0.144 nan 4.420 nan 0.000 0.216 1053 P C 0.805 177.933 177.300 -0.286 0.000 1.150 1053 P CA 1.874 64.568 63.100 -0.676 0.000 0.843 1053 P CB 0.224 31.564 31.700 -0.600 0.000 0.787 1054 G N -3.261 105.352 108.800 -0.311 0.000 3.126 1054 G HA2 0.237 4.196 3.960 -0.000 0.000 0.224 1054 G HA3 0.237 4.196 3.960 -0.000 0.000 0.224 1054 G C -0.257 174.668 174.900 0.042 0.000 1.142 1054 G CA 0.141 45.190 45.100 -0.086 0.000 0.759 1054 G HN 0.329 nan 8.290 nan 0.000 0.550 1055 Y N -2.145 118.131 120.300 -0.039 0.000 2.702 1055 Y HA 0.672 5.222 4.550 -0.000 0.000 0.336 1055 Y C -1.670 174.195 175.900 -0.058 0.000 1.203 1055 Y CA -2.516 55.550 58.100 -0.057 0.000 1.072 1055 Y CB 0.718 39.151 38.460 -0.045 0.000 1.327 1055 Y HN -0.125 nan 8.280 nan 0.000 0.456 1056 I N 2.427 123.039 120.570 0.071 0.000 2.436 1056 I HA 0.500 4.670 4.170 -0.000 0.000 0.289 1056 I C -1.014 175.007 176.117 -0.160 0.000 1.010 1056 I CA -0.910 60.270 61.300 -0.199 0.000 1.098 1056 I CB 2.142 39.642 38.000 -0.834 0.000 1.266 1056 I HN 0.536 nan 8.210 nan 0.000 0.434 1057 K N 5.905 126.264 120.400 -0.068 0.000 2.345 1057 K HA 0.488 4.808 4.320 -0.000 0.000 0.255 1057 K C -1.538 174.965 176.600 -0.162 0.000 0.934 1057 K CA -0.635 55.603 56.287 -0.081 0.000 0.801 1057 K CB 2.234 34.706 32.500 -0.047 0.000 1.137 1057 K HN 0.445 nan 8.250 nan 0.000 0.424 1058 W N 2.907 124.047 121.300 -0.267 0.000 2.573 1058 W HA 0.347 5.007 4.660 -0.000 0.000 0.326 1058 W C -0.563 175.759 176.519 -0.329 0.000 1.049 1058 W CA -0.593 56.596 57.345 -0.261 0.000 1.220 1058 W CB 1.282 30.247 29.460 -0.825 0.000 1.373 1058 W HN 0.496 nan 8.180 nan 0.000 0.507 1059 Y N 0.411 120.919 120.300 0.347 0.000 2.536 1059 Y HA 0.529 5.078 4.550 -0.000 0.000 0.347 1059 Y C -0.135 175.988 175.900 0.372 0.000 1.000 1059 Y CA -1.155 57.135 58.100 0.316 0.000 1.051 1059 Y CB 1.812 40.410 38.460 0.229 0.000 1.259 1059 Y HN -0.075 nan 8.280 nan 0.000 0.468 1060 V N 2.185 122.381 119.914 0.469 0.000 2.482 1060 V HA 0.240 4.360 4.120 -0.000 0.000 0.295 1060 V C -0.846 175.393 176.094 0.242 0.000 1.026 1060 V CA -1.226 61.279 62.300 0.342 0.000 0.856 1060 V CB 1.428 33.499 31.823 0.414 0.000 1.001 1060 V HN 0.914 nan 8.190 nan 0.000 0.424 1061 D N 4.306 124.782 120.400 0.127 0.000 2.701 1061 D HA -0.206 4.434 4.640 -0.000 0.000 0.235 1061 D C 1.370 177.763 176.300 0.154 0.000 1.155 1061 D CA 1.869 55.939 54.000 0.117 0.000 0.649 1061 D CB -0.967 39.897 40.800 0.106 0.000 1.050 1061 D HN 1.459 nan 8.370 nan 0.000 0.425 1062 G N -2.337 106.578 108.800 0.193 0.000 2.179 1062 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 1062 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 1062 G C 0.402 175.480 174.900 0.297 0.000 0.977 1062 G CA 0.268 45.469 45.100 0.168 0.000 0.641 1062 G HN 0.610 nan 8.290 nan 0.000 0.533 1063 V N 1.863 121.977 119.914 0.333 0.000 2.432 1063 V HA 0.572 4.692 4.120 -0.000 0.000 0.275 1063 V C 0.804 177.112 176.094 0.356 0.000 1.043 1063 V CA -0.642 61.846 62.300 0.314 0.000 0.925 1063 V CB 1.547 33.506 31.823 0.227 0.000 0.985 1063 V HN 0.490 nan 8.190 nan 0.000 0.466 1064 L N 6.799 128.180 121.223 0.264 0.000 2.477 1064 L HA 0.230 4.570 4.340 -0.000 0.000 0.272 1064 L C 1.029 177.931 176.870 0.054 0.000 1.157 1064 L CA 0.912 55.717 54.840 -0.058 0.000 0.889 1064 L CB 0.140 42.165 42.059 -0.056 0.000 1.158 1064 L HN 0.523 nan 8.230 nan 0.000 0.473 1065 K N 3.054 123.514 120.400 0.101 0.000 2.391 1065 K HA 0.206 4.526 4.320 -0.000 0.000 0.197 1065 K C -0.371 176.424 176.600 0.326 0.000 1.087 1065 K CA 0.085 56.518 56.287 0.244 0.000 1.012 1065 K CB 0.235 32.970 32.500 0.392 0.000 0.925 1065 K HN 0.759 nan 8.250 nan 0.000 0.547 1066 H N -0.938 118.234 119.070 0.170 0.000 3.094 1066 H HA 0.352 4.908 4.556 -0.000 0.000 0.335 1066 H C -1.606 173.879 175.328 0.262 0.000 1.254 1066 H CA -0.310 55.860 56.048 0.203 0.000 1.240 1066 H CB 1.437 31.341 29.762 0.237 0.000 1.936 1066 H HN -0.151 nan 8.280 nan 0.000 0.536 1067 T N 2.765 117.113 114.554 -0.344 0.000 2.893 1067 T HA 0.824 5.174 4.350 -0.000 0.000 0.293 1067 T C -0.967 173.549 174.700 -0.306 0.000 1.027 1067 T CA -0.124 61.857 62.100 -0.199 0.000 0.988 1067 T CB 1.434 70.228 68.868 -0.124 0.000 1.043 1067 T HN 0.761 nan 8.240 nan 0.000 0.461 1068 A N 1.169 123.968 122.820 -0.036 0.000 2.401 1068 A HA 0.819 5.138 4.320 -0.000 0.000 0.310 1068 A C 0.732 178.327 177.584 0.017 0.000 1.075 1068 A CA -0.586 51.469 52.037 0.031 0.000 0.746 1068 A CB 1.282 20.372 19.000 0.150 0.000 1.277 1068 A HN 0.936 nan 8.150 nan 0.000 0.425 1069 T N -2.181 112.399 114.554 0.043 0.000 3.130 1069 T HA 0.535 4.885 4.350 -0.000 0.000 0.288 1069 T C 0.412 175.144 174.700 0.054 0.000 0.936 1069 T CA 0.759 62.893 62.100 0.056 0.000 0.897 1069 T CB -0.126 68.781 68.868 0.065 0.000 1.178 1069 T HN 1.571 nan 8.240 nan 0.000 0.543 1070 A N 1.849 124.716 122.820 0.079 0.000 2.292 1070 A HA 0.704 5.024 4.320 -0.000 0.000 0.319 1070 A C 0.451 178.107 177.584 0.119 0.000 1.206 1070 A CA -0.476 51.621 52.037 0.099 0.000 0.835 1070 A CB 0.001 19.074 19.000 0.123 0.000 1.164 1070 A HN 0.379 nan 8.150 nan 0.000 0.505 1071 N N 1.047 119.808 118.700 0.101 0.000 2.696 1071 N HA -0.135 4.605 4.740 -0.000 0.000 0.256 1071 N C -0.385 175.212 175.510 0.144 0.000 1.031 1071 N CA 0.442 53.563 53.050 0.119 0.000 0.730 1071 N CB -1.100 37.465 38.487 0.130 0.000 0.894 1071 N HN 0.521 nan 8.380 nan 0.000 0.544 1072 I N 0.909 121.528 120.570 0.081 0.000 2.529 1072 I HA 0.248 4.418 4.170 -0.000 0.000 0.284 1072 I C -1.341 174.890 176.117 0.190 0.000 1.082 1072 I CA -1.831 59.490 61.300 0.036 0.000 1.406 1072 I CB 0.160 38.190 38.000 0.050 0.000 1.405 1072 I HN 0.166 nan 8.210 nan 0.000 0.548 1073 P HA 0.045 nan 4.420 nan 0.000 0.268 1073 P C 0.231 177.875 177.300 0.574 0.000 1.208 1073 P CA 0.154 63.416 63.100 0.271 0.000 0.777 1073 P CB 0.533 32.226 31.700 -0.013 0.000 0.875 1074 S N -1.867 114.073 115.700 0.399 0.000 2.787 1074 S HA 0.121 4.591 4.470 -0.000 0.000 0.255 1074 S C 0.209 174.887 174.600 0.131 0.000 1.051 1074 S CA -0.175 58.184 58.200 0.265 0.000 1.124 1074 S CB -0.462 62.855 63.200 0.196 0.000 1.104 1074 S HN 0.320 nan 8.310 nan 0.000 0.623 1075 T N 5.213 119.896 114.554 0.216 0.000 2.733 1075 T HA 0.510 4.860 4.350 -0.000 0.000 0.294 1075 T C -2.858 171.970 174.700 0.213 0.000 0.956 1075 T CA -1.225 60.952 62.100 0.129 0.000 0.987 1075 T CB 1.109 70.023 68.868 0.078 0.000 0.920 1075 T HN 0.108 nan 8.240 nan 0.000 0.470 1076 P HA 0.360 nan 4.420 nan 0.000 0.266 1076 P C 0.172 177.554 177.300 0.136 0.000 1.195 1076 P CA 0.085 63.287 63.100 0.169 0.000 0.768 1076 P CB 0.563 32.267 31.700 0.008 0.000 0.838 1077 G N 1.148 110.062 108.800 0.190 0.000 2.766 1077 G HA2 0.491 4.451 3.960 -0.000 0.000 0.288 1077 G HA3 0.491 4.451 3.960 -0.000 0.000 0.288 1077 G C -1.315 173.694 174.900 0.181 0.000 1.408 1077 G CA -0.846 44.318 45.100 0.107 0.000 0.852 1077 G HN 0.268 nan 8.290 nan 0.000 0.487 1078 K N -0.195 120.302 120.400 0.160 0.000 2.185 1078 K HA 0.391 4.710 4.320 -0.000 0.000 0.271 1078 K C -0.272 176.393 176.600 0.109 0.000 1.013 1078 K CA -0.253 56.137 56.287 0.171 0.000 0.943 1078 K CB 1.791 34.383 32.500 0.153 0.000 0.998 1078 K HN 0.256 nan 8.250 nan 0.000 0.468 1079 I N 3.813 124.452 120.570 0.116 0.000 2.371 1079 I HA 0.164 4.334 4.170 -0.000 0.000 0.290 1079 I C 0.086 176.185 176.117 -0.029 0.000 1.028 1079 I CA 0.184 61.501 61.300 0.028 0.000 1.345 1079 I CB 0.523 38.644 38.000 0.202 0.000 1.407 1079 I HN 0.381 nan 8.210 nan 0.000 0.501 1080 M N 6.998 126.355 119.600 -0.406 0.000 2.550 1080 M HA 0.589 5.069 4.480 -0.000 0.000 0.292 1080 M C -1.162 174.907 176.300 -0.386 0.000 1.221 1080 M CA -0.617 54.389 55.300 -0.489 0.000 0.873 1080 M CB 2.800 34.803 32.600 -0.996 0.000 1.727 1080 M HN 0.422 nan 8.290 nan 0.000 0.459 1081 M N 2.603 122.144 119.600 -0.098 0.000 2.326 1081 M HA 0.479 4.958 4.480 -0.000 0.000 0.292 1081 M C -1.193 175.193 176.300 0.143 0.000 1.081 1081 M CA -0.596 54.750 55.300 0.077 0.000 0.919 1081 M CB 2.392 34.774 32.600 -0.363 0.000 1.634 1081 M HN 0.787 nan 8.290 nan 0.000 0.451 1082 N N 2.375 121.323 118.700 0.414 0.000 2.610 1082 N HA 0.829 5.568 4.740 -0.000 0.000 0.264 1082 N C -2.191 173.642 175.510 0.537 0.000 1.348 1082 N CA -0.939 52.368 53.050 0.429 0.000 0.819 1082 N CB 1.716 40.465 38.487 0.436 0.000 1.521 1082 N HN 0.596 nan 8.380 nan 0.000 0.497 1083 L N 0.301 121.853 121.223 0.548 0.000 2.438 1083 L HA 0.847 5.187 4.340 -0.000 0.000 0.270 1083 L C -1.819 175.319 176.870 0.446 0.000 0.972 1083 L CA -0.326 54.717 54.840 0.339 0.000 0.831 1083 L CB 1.070 43.241 42.059 0.187 0.000 1.273 1083 L HN 0.800 nan 8.230 nan 0.000 0.405 1084 W N 3.391 124.726 121.300 0.059 0.000 3.066 1084 W HA 0.455 5.114 4.660 -0.000 0.000 0.330 1084 W C -1.638 174.701 176.519 -0.299 0.000 1.253 1084 W CA -0.742 56.558 57.345 -0.074 0.000 1.187 1084 W CB 1.005 30.517 29.460 0.087 0.000 1.434 1084 W HN 0.728 nan 8.180 nan 0.000 0.572 1085 N N 1.091 119.659 118.700 -0.221 0.000 2.399 1085 N HA 0.535 5.275 4.740 -0.000 0.000 0.295 1085 N C -0.252 175.171 175.510 -0.145 0.000 1.048 1085 N CA -0.332 52.380 53.050 -0.564 0.000 0.886 1085 N CB 2.273 40.025 38.487 -1.224 0.000 1.185 1085 N HN 0.686 nan 8.380 nan 0.000 0.487 1086 G N -0.646 108.033 108.800 -0.202 0.000 2.451 1086 G HA2 0.479 4.439 3.960 -0.000 0.000 0.303 1086 G HA3 0.479 4.439 3.960 -0.000 0.000 0.303 1086 G C -0.898 174.012 174.900 0.017 0.000 1.166 1086 G CA -0.343 44.784 45.100 0.045 0.000 0.884 1086 G HN 0.608 nan 8.290 nan 0.000 0.514 1087 T N -1.685 112.906 114.554 0.062 0.000 2.912 1087 T HA 0.526 4.876 4.350 -0.000 0.000 0.299 1087 T C 0.883 175.621 174.700 0.064 0.000 1.052 1087 T CA 1.099 63.230 62.100 0.053 0.000 0.996 1087 T CB 0.925 69.824 68.868 0.052 0.000 1.070 1087 T HN 2.078 nan 8.240 nan 0.000 0.465 1088 G N 1.724 110.557 108.800 0.055 0.000 2.162 1088 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.260 1088 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.260 1088 G C 0.418 175.365 174.900 0.079 0.000 0.976 1088 G CA 0.639 45.774 45.100 0.057 0.000 0.655 1088 G HN 1.802 nan 8.290 nan 0.000 0.533 1089 V N -3.208 116.768 119.914 0.104 0.000 2.771 1089 V HA 0.470 4.590 4.120 -0.000 0.000 0.355 1089 V C 1.015 177.183 176.094 0.123 0.000 1.289 1089 V CA 0.323 62.723 62.300 0.166 0.000 1.231 1089 V CB 0.593 32.620 31.823 0.340 0.000 1.396 1089 V HN -0.030 nan 8.190 nan 0.000 0.628 1090 D N 1.188 121.624 120.400 0.062 0.000 2.178 1090 D HA -0.141 4.498 4.640 -0.000 0.000 0.201 1090 D C 1.615 177.932 176.300 0.028 0.000 0.980 1090 D CA 1.794 55.806 54.000 0.020 0.000 0.842 1090 D CB 0.139 40.944 40.800 0.008 0.000 0.948 1090 D HN 0.503 nan 8.370 nan 0.000 0.472 1091 D N -0.813 119.626 120.400 0.064 0.000 2.178 1091 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 1091 D C 1.836 178.209 176.300 0.122 0.000 0.974 1091 D CA 0.540 54.580 54.000 0.067 0.000 0.841 1091 D CB -0.121 40.714 40.800 0.059 0.000 0.953 1091 D HN 0.334 nan 8.370 nan 0.000 0.478 1092 W N 1.052 122.319 121.300 -0.056 0.000 2.488 1092 W HA 0.104 4.763 4.660 -0.000 0.000 0.304 1092 W C 1.657 178.121 176.519 -0.092 0.000 1.175 1092 W CA 0.694 57.997 57.345 -0.069 0.000 1.365 1092 W CB -0.379 29.048 29.460 -0.056 0.000 1.131 1092 W HN -0.166 nan 8.180 nan 0.000 0.520 1093 L N 0.725 121.787 121.223 -0.268 0.000 2.616 1093 L HA 0.387 4.727 4.340 -0.000 0.000 0.229 1093 L C 1.027 177.725 176.870 -0.287 0.000 1.110 1093 L CA 0.382 54.919 54.840 -0.504 0.000 0.884 1093 L CB -0.883 40.821 42.059 -0.591 0.000 1.115 1093 L HN 0.105 nan 8.230 nan 0.000 0.481 1094 G N 0.647 109.353 108.800 -0.156 0.000 2.755 1094 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.686 1094 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.686 1094 G C -0.264 174.582 174.900 -0.090 0.000 1.427 1094 G CA -0.197 44.837 45.100 -0.111 0.000 0.873 1094 G HN 0.113 nan 8.290 nan 0.000 0.580 1095 S N -0.313 115.350 115.700 -0.061 0.000 2.549 1095 S HA 0.467 4.937 4.470 -0.000 0.000 0.279 1095 S C 0.187 174.769 174.600 -0.030 0.000 1.321 1095 S CA -0.239 57.937 58.200 -0.041 0.000 1.054 1095 S CB 0.387 63.560 63.200 -0.044 0.000 0.899 1095 S HN 1.379 nan 8.310 nan 0.000 0.497 1096 Y N 5.004 125.202 120.300 -0.170 0.000 2.335 1096 Y HA 0.317 4.867 4.550 -0.000 0.000 0.331 1096 Y C 0.973 176.760 175.900 -0.189 0.000 1.094 1096 Y CA -0.784 57.182 58.100 -0.223 0.000 1.253 1096 Y CB 0.570 38.847 38.460 -0.304 0.000 1.203 1096 Y HN 0.824 nan 8.280 nan 0.000 0.508 1097 N N 2.951 121.211 118.700 -0.734 0.000 2.238 1097 N HA 0.170 4.910 4.740 -0.000 0.000 0.222 1097 N C 1.005 176.053 175.510 -0.770 0.000 1.133 1097 N CA 0.266 52.968 53.050 -0.581 0.000 0.854 1097 N CB 0.151 38.448 38.487 -0.317 0.000 1.041 1097 N HN 0.956 nan 8.380 nan 0.000 0.510 1098 G N -0.751 107.075 108.800 -1.622 0.000 2.155 1098 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.257 1098 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.257 1098 G C 0.343 175.028 174.900 -0.359 0.000 0.983 1098 G CA 0.195 44.769 45.100 -0.877 0.000 0.676 1098 G HN 0.870 nan 8.290 nan 0.000 0.528 1099 A N 0.001 122.580 122.820 -0.402 0.000 2.520 1099 A HA 0.560 4.880 4.320 -0.000 0.000 0.245 1099 A C 0.507 178.101 177.584 0.017 0.000 1.072 1099 A CA 1.081 53.050 52.037 -0.113 0.000 0.761 1099 A CB -0.054 18.889 19.000 -0.095 0.000 1.004 1099 A HN 2.055 nan 8.150 nan 0.000 0.499 1100 N N 1.314 120.030 118.700 0.026 0.000 2.745 1100 N HA 0.673 5.413 4.740 -0.000 0.000 0.256 1100 N C -3.111 172.402 175.510 0.005 0.000 1.268 1100 N CA -1.265 51.804 53.050 0.032 0.000 0.887 1100 N CB 1.235 39.803 38.487 0.135 0.000 1.575 1100 N HN 0.392 nan 8.380 nan 0.000 0.496 1101 P HA 0.450 nan 4.420 nan 0.000 0.279 1101 P C -1.150 175.934 177.300 -0.360 0.000 1.252 1101 P CA -0.474 62.503 63.100 -0.206 0.000 0.811 1101 P CB 1.110 32.658 31.700 -0.253 0.000 1.035 1102 L N 0.950 121.855 121.223 -0.530 0.000 2.354 1102 L HA 0.531 4.871 4.340 -0.000 0.000 0.264 1102 L C -0.849 175.619 176.870 -0.669 0.000 1.008 1102 L CA -0.898 53.675 54.840 -0.445 0.000 0.819 1102 L CB 1.733 43.665 42.059 -0.212 0.000 1.339 1102 L HN 0.383 nan 8.230 nan 0.000 0.420 1103 Y N 0.334 120.605 120.300 -0.048 0.000 2.492 1103 Y HA 0.709 5.258 4.550 -0.000 0.000 0.346 1103 Y C -0.101 175.743 175.900 -0.094 0.000 0.997 1103 Y CA -0.891 57.176 58.100 -0.054 0.000 1.025 1103 Y CB 2.247 40.676 38.460 -0.053 0.000 1.263 1103 Y HN 0.547 nan 8.280 nan 0.000 0.454 1104 A N 2.359 125.231 122.820 0.086 0.000 2.318 1104 A HA 0.752 5.072 4.320 -0.000 0.000 0.324 1104 A C -0.862 176.674 177.584 -0.080 0.000 1.170 1104 A CA -0.687 51.310 52.037 -0.067 0.000 0.810 1104 A CB 0.812 19.806 19.000 -0.010 0.000 1.198 1104 A HN 0.799 nan 8.150 nan 0.000 0.484 1105 E N 0.450 120.459 120.200 -0.320 0.000 2.227 1105 E HA 0.574 4.924 4.350 -0.000 0.000 0.268 1105 E C -1.916 174.488 176.600 -0.327 0.000 0.907 1105 E CA -0.419 55.890 56.400 -0.151 0.000 0.786 1105 E CB 2.085 31.805 29.700 0.034 0.000 1.191 1105 E HN 0.611 nan 8.360 nan 0.000 0.411 1106 Y N 0.644 120.963 120.300 0.031 0.000 2.386 1106 Y HA 0.124 4.674 4.550 -0.000 0.000 0.334 1106 Y C 0.392 176.376 175.900 0.138 0.000 1.002 1106 Y CA -0.847 57.273 58.100 0.034 0.000 1.068 1106 Y CB 1.562 39.853 38.460 -0.282 0.000 1.203 1106 Y HN 0.546 nan 8.280 nan 0.000 0.443 1107 D N 2.699 123.267 120.400 0.280 0.000 2.216 1107 D HA 0.009 4.649 4.640 -0.000 0.000 0.208 1107 D C -0.336 176.240 176.300 0.461 0.000 0.960 1107 D CA 1.264 55.367 54.000 0.172 0.000 0.861 1107 D CB 0.523 41.219 40.800 -0.172 0.000 0.985 1107 D HN 0.549 nan 8.370 nan 0.000 0.493 1108 W N -1.031 120.499 121.300 0.384 0.000 3.161 1108 W HA 0.526 5.186 4.660 -0.000 0.000 0.314 1108 W C -2.051 174.557 176.519 0.148 0.000 1.245 1108 W CA -0.898 56.481 57.345 0.055 0.000 1.191 1108 W CB 0.283 29.680 29.460 -0.105 0.000 1.392 1108 W HN -0.400 nan 8.180 nan 0.000 0.568 1109 V N 1.947 122.016 119.914 0.258 0.000 2.789 1109 V HA 0.594 4.713 4.120 -0.000 0.000 0.311 1109 V C -0.617 175.637 176.094 0.266 0.000 1.073 1109 V CA -0.871 61.635 62.300 0.344 0.000 0.921 1109 V CB 2.062 34.191 31.823 0.511 0.000 1.009 1109 V HN 0.498 nan 8.190 nan 0.000 0.426 1110 K N 2.883 123.451 120.400 0.280 0.000 2.468 1110 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 1110 K C -2.239 174.250 176.600 -0.186 0.000 0.932 1110 K CA -0.661 55.629 56.287 0.004 0.000 0.794 1110 K CB 2.274 34.927 32.500 0.255 0.000 1.241 1110 K HN 0.670 nan 8.250 nan 0.000 0.428 1111 Y N 1.664 121.541 120.300 -0.705 0.000 2.391 1111 Y HA 0.425 4.975 4.550 -0.000 0.000 0.341 1111 Y C -1.418 174.273 175.900 -0.348 0.000 0.965 1111 Y CA -0.372 57.373 58.100 -0.591 0.000 1.067 1111 Y CB 2.205 40.217 38.460 -0.747 0.000 1.199 1111 Y HN 0.480 nan 8.280 nan 0.000 0.450 1112 T N 5.499 119.474 114.554 -0.965 0.000 2.809 1112 T HA 0.342 4.692 4.350 -0.000 0.000 0.296 1112 T C -0.305 173.827 174.700 -0.946 0.000 1.015 1112 T CA -0.681 60.983 62.100 -0.727 0.000 0.954 1112 T CB 0.462 69.114 68.868 -0.360 0.000 0.950 1112 T HN 0.748 nan 8.240 nan 0.000 0.450 1113 S N 4.389 119.631 115.700 -0.763 0.000 2.608 1113 S HA 0.330 4.800 4.470 -0.000 0.000 0.261 1113 S C 0.451 174.947 174.600 -0.173 0.000 1.314 1113 S CA -0.693 57.280 58.200 -0.377 0.000 0.992 1113 S CB 0.405 63.587 63.200 -0.031 0.000 0.935 1113 S HN 0.532 nan 8.310 nan 0.000 0.564 1114 N N 0.000 118.668 118.700 -0.053 0.000 1.763 1114 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1114 N CA 0.000 53.029 53.050 -0.036 0.000 0.885 1114 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 1114 N HN 0.000 nan 8.380 nan 0.000 0.667