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 2qdt_1_A DATA FIRST_RESID 2 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLQIADHTW QIGTEDLTAL LVQTPDGAVL DATA SEQUENCE LDGGMPQMAS HLLDNMKARG VTPRDLRLIL LSHAHADHAG PVAELKRRTG DATA SEQUENCE AKVAANAESA VLLARGGSDD LHFGDGITYP PANADRIVMD GEVITVGGIV DATA SEQUENCE FTAHFMAGHT PGSTAWTWTD TRNGKPVRIA YADSLSAPGY QLQGNPRYPH DATA SEQUENCE LIEDYRRSFA TVRALPcDVL LTPHPGASNW DYAAGARAGA KALTcKAYAD DATA SEQUENCE AAEQKFDGQL AKETAG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.601 176.600 0.002 0.000 1.382 2 E CA 0.000 56.401 56.400 0.002 0.000 0.976 2 E CB 0.000 29.701 29.700 0.002 0.000 0.812 3 V N 5.645 125.561 119.914 0.002 0.000 2.347 3 V HA 0.450 4.570 4.120 -0.000 0.000 0.280 3 V C -1.297 174.799 176.094 0.003 0.000 1.021 3 V CA -1.019 61.282 62.300 0.003 0.000 0.847 3 V CB 0.787 32.612 31.823 0.003 0.000 0.990 3 V HN 0.561 nan 8.190 nan 0.000 0.444 4 P HA 0.453 nan 4.420 nan 0.000 0.278 4 P C -0.358 176.945 177.300 0.004 0.000 1.266 4 P CA -0.692 62.410 63.100 0.004 0.000 0.807 4 P CB 1.060 32.762 31.700 0.003 0.000 1.094 5 L N 1.184 122.410 121.223 0.005 0.000 2.483 5 L HA 0.157 4.497 4.340 -0.000 0.000 0.275 5 L C -1.422 175.452 176.870 0.006 0.000 1.220 5 L CA -1.480 53.364 54.840 0.006 0.000 0.833 5 L CB -0.688 41.375 42.059 0.006 0.000 1.102 5 L HN 0.404 nan 8.230 nan 0.000 0.490 6 P HA 0.091 nan 4.420 nan 0.000 0.274 6 P C -1.053 176.252 177.300 0.009 0.000 1.237 6 P CA -0.593 62.512 63.100 0.008 0.000 0.793 6 P CB 0.536 32.242 31.700 0.010 0.000 0.977 7 Q N 0.555 120.360 119.800 0.009 0.000 2.421 7 Q HA 0.211 4.551 4.340 -0.000 0.000 0.255 7 Q C 0.301 176.308 176.000 0.013 0.000 1.013 7 Q CA -0.305 55.504 55.803 0.010 0.000 0.895 7 Q CB 0.259 29.002 28.738 0.008 0.000 1.271 7 Q HN 0.430 nan 8.270 nan 0.000 0.460 8 L N 1.973 123.205 121.223 0.015 0.000 2.485 8 L HA 0.030 4.370 4.340 -0.000 0.000 0.275 8 L C 0.366 177.249 176.870 0.023 0.000 1.207 8 L CA 0.302 55.154 54.840 0.020 0.000 0.855 8 L CB 0.050 42.123 42.059 0.022 0.000 1.114 8 L HN 0.275 nan 8.230 nan 0.000 0.485 9 R N 2.538 123.055 120.500 0.028 0.000 2.255 9 R HA 0.494 4.834 4.340 -0.000 0.000 0.326 9 R C -0.143 176.187 176.300 0.050 0.000 0.986 9 R CA -0.307 55.811 56.100 0.031 0.000 0.847 9 R CB 1.431 31.749 30.300 0.029 0.000 1.111 9 R HN 0.702 nan 8.270 nan 0.000 0.452 10 A N 2.530 125.377 122.820 0.045 0.000 2.445 10 A HA 0.015 4.335 4.320 -0.000 0.000 0.242 10 A C -0.780 176.865 177.584 0.102 0.000 1.075 10 A CA -0.108 51.969 52.037 0.068 0.000 0.777 10 A CB 0.017 19.038 19.000 0.035 0.000 1.013 10 A HN 0.744 nan 8.150 nan 0.000 0.493 11 Y N 3.126 123.423 120.300 -0.005 0.000 2.640 11 Y HA 0.358 4.908 4.550 -0.000 0.000 0.355 11 Y C 0.818 176.697 175.900 -0.036 0.000 1.088 11 Y CA 0.021 58.108 58.100 -0.021 0.000 1.443 11 Y CB -0.389 38.076 38.460 0.009 0.000 1.224 11 Y HN 0.704 nan 8.280 nan 0.000 0.516 12 T N 3.703 118.046 114.554 -0.352 0.000 2.929 12 T HA 0.767 5.117 4.350 -0.000 0.000 0.284 12 T C -0.250 174.091 174.700 -0.599 0.000 1.014 12 T CA -0.344 61.523 62.100 -0.388 0.000 1.051 12 T CB 1.578 70.317 68.868 -0.214 0.000 1.028 12 T HN 0.675 nan 8.240 nan 0.000 0.485 13 V N -1.731 117.851 119.914 -0.554 0.000 3.159 13 V HA 0.610 4.730 4.120 -0.000 0.000 0.308 13 V C -1.098 174.617 176.094 -0.633 0.000 1.190 13 V CA -1.388 60.445 62.300 -0.777 0.000 1.037 13 V CB 1.635 32.987 31.823 -0.784 0.000 1.060 13 V HN 0.819 nan 8.190 nan 0.000 0.437 14 D N 1.129 120.989 120.400 -0.900 0.000 2.449 14 D HA 0.408 5.048 4.640 -0.000 0.000 0.236 14 D C 1.272 177.416 176.300 -0.260 0.000 1.149 14 D CA 0.837 54.532 54.000 -0.507 0.000 0.878 14 D CB 1.652 42.173 40.800 -0.465 0.000 1.198 14 D HN 0.973 nan 8.370 nan 0.000 0.446 15 A N 2.053 124.804 122.820 -0.114 0.000 1.940 15 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 15 A C 2.100 179.721 177.584 0.062 0.000 1.176 15 A CA 2.244 54.264 52.037 -0.028 0.000 0.631 15 A CB -0.728 18.260 19.000 -0.020 0.000 0.814 15 A HN 0.598 nan 8.150 nan 0.000 0.446 16 S N -1.558 114.215 115.700 0.122 0.000 2.419 16 S HA -0.221 4.248 4.470 -0.000 0.000 0.235 16 S C 1.555 176.348 174.600 0.322 0.000 1.019 16 S CA 1.327 59.652 58.200 0.208 0.000 0.982 16 S CB -0.750 62.591 63.200 0.236 0.000 0.789 16 S HN 0.679 nan 8.310 nan 0.000 0.490 17 W N 1.442 122.757 121.300 0.026 0.000 2.465 17 W HA 0.332 4.993 4.660 0.001 0.000 0.268 17 W C 1.568 178.084 176.519 -0.006 0.000 1.242 17 W CA -0.174 57.188 57.345 0.029 0.000 1.248 17 W CB -0.636 28.837 29.460 0.022 0.000 1.118 17 W HN 0.317 nan 8.180 nan 0.000 0.587 18 L N 0.135 121.475 121.223 0.195 0.000 2.857 18 L HA 0.206 4.546 4.340 -0.000 0.000 0.249 18 L C 0.537 177.410 176.870 0.005 0.000 1.172 18 L CA -0.121 54.761 54.840 0.070 0.000 0.980 18 L CB -0.129 41.951 42.059 0.036 0.000 1.299 18 L HN -0.336 nan 8.230 nan 0.000 0.535 19 Q N 2.202 122.018 119.800 0.027 0.000 2.377 19 Q HA 0.307 4.647 4.340 -0.000 0.000 0.249 19 Q C -2.443 173.512 176.000 -0.075 0.000 1.005 19 Q CA -2.072 53.726 55.803 -0.007 0.000 0.912 19 Q CB 1.045 29.809 28.738 0.043 0.000 1.223 19 Q HN -0.075 nan 8.270 nan 0.000 0.459 20 P HA 0.074 nan 4.420 nan 0.000 0.267 20 P C -0.910 176.347 177.300 -0.071 0.000 1.200 20 P CA 0.291 63.177 63.100 -0.357 0.000 0.772 20 P CB 0.487 31.969 31.700 -0.363 0.000 0.855 21 M N 0.432 120.060 119.600 0.047 0.000 2.550 21 M HA 0.810 5.289 4.480 -0.000 0.000 0.292 21 M C -0.702 175.708 176.300 0.184 0.000 1.221 21 M CA -1.338 54.035 55.300 0.121 0.000 0.873 21 M CB 2.301 34.966 32.600 0.108 0.000 1.727 21 M HN 0.177 nan 8.290 nan 0.000 0.459 22 A N 1.474 124.369 122.820 0.124 0.000 2.448 22 A HA 0.607 4.927 4.320 -0.000 0.000 0.239 22 A C -2.455 175.182 177.584 0.088 0.000 1.080 22 A CA -1.011 51.081 52.037 0.091 0.000 0.779 22 A CB -0.979 18.067 19.000 0.076 0.000 1.026 22 A HN 0.641 nan 8.150 nan 0.000 0.499 23 P HA 0.236 nan 4.420 nan 0.000 0.265 23 P C -0.870 176.629 177.300 0.331 0.000 1.193 23 P CA 0.157 63.336 63.100 0.132 0.000 0.765 23 P CB 0.323 31.986 31.700 -0.062 0.000 0.823 24 L N 3.299 124.706 121.223 0.308 0.000 2.319 24 L HA 0.370 4.710 4.340 -0.000 0.000 0.281 24 L C -0.094 176.807 176.870 0.053 0.000 1.005 24 L CA -0.552 54.398 54.840 0.183 0.000 0.828 24 L CB 1.367 43.458 42.059 0.052 0.000 1.227 24 L HN 0.266 nan 8.230 nan 0.000 0.415 25 Q N 3.586 123.208 119.800 -0.297 0.000 2.314 25 Q HA 0.223 4.563 4.340 -0.000 0.000 0.258 25 Q C 0.053 175.798 176.000 -0.425 0.000 0.954 25 Q CA -0.114 55.109 55.803 -0.967 0.000 0.890 25 Q CB 0.945 28.859 28.738 -1.372 0.000 1.210 25 Q HN 0.785 nan 8.270 nan 0.000 0.410 26 I N 1.587 121.917 120.570 -0.399 0.000 3.300 26 I HA 0.346 4.516 4.170 -0.000 0.000 0.279 26 I C 0.601 176.634 176.117 -0.139 0.000 1.172 26 I CA 0.603 61.822 61.300 -0.135 0.000 1.431 26 I CB -0.555 37.380 38.000 -0.108 0.000 1.240 26 I HN 0.652 nan 8.210 nan 0.000 0.453 27 A N 0.203 122.886 122.820 -0.228 0.000 2.529 27 A HA 0.444 4.764 4.320 -0.000 0.000 0.296 27 A C 0.143 177.573 177.584 -0.256 0.000 1.205 27 A CA -0.282 51.649 52.037 -0.177 0.000 0.671 27 A CB 0.337 19.291 19.000 -0.077 0.000 1.301 27 A HN 0.026 nan 8.150 nan 0.000 0.450 28 D N 0.032 120.295 120.400 -0.227 0.000 2.158 28 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 28 D C 0.711 176.826 176.300 -0.308 0.000 0.995 28 D CA 1.922 55.725 54.000 -0.327 0.000 0.846 28 D CB -0.012 40.516 40.800 -0.453 0.000 0.941 28 D HN 0.548 nan 8.370 nan 0.000 0.456 29 H N -1.564 117.555 119.070 0.082 0.000 2.893 29 H HA 0.266 4.822 4.556 -0.000 0.000 0.270 29 H C -0.071 175.405 175.328 0.247 0.000 1.095 29 H CA 0.113 56.278 56.048 0.194 0.000 1.186 29 H CB 0.605 30.459 29.762 0.153 0.000 1.562 29 H HN -0.096 nan 8.280 nan 0.000 0.536 30 T N 1.358 116.023 114.554 0.185 0.000 2.779 30 T HA 0.310 4.660 4.350 -0.000 0.000 0.280 30 T C -0.782 173.870 174.700 -0.080 0.000 0.987 30 T CA -0.490 61.723 62.100 0.188 0.000 0.966 30 T CB 1.164 70.194 68.868 0.270 0.000 0.933 30 T HN 0.127 nan 8.240 nan 0.000 0.442 31 W N 1.748 123.047 121.300 -0.002 0.000 2.915 31 W HA 0.532 5.191 4.660 -0.000 0.000 0.337 31 W C -0.248 176.180 176.519 -0.153 0.000 1.102 31 W CA -1.016 56.289 57.345 -0.066 0.000 1.224 31 W CB 1.370 30.794 29.460 -0.059 0.000 1.416 31 W HN 0.401 nan 8.180 nan 0.000 0.503 32 Q N 3.881 123.664 119.800 -0.028 0.000 2.295 32 Q HA 0.353 4.693 4.340 -0.000 0.000 0.259 32 Q C -0.050 175.884 176.000 -0.110 0.000 0.976 32 Q CA 0.360 56.018 55.803 -0.242 0.000 0.923 32 Q CB 0.523 28.857 28.738 -0.674 0.000 1.185 32 Q HN 0.615 nan 8.270 nan 0.000 0.410 33 I N 1.018 121.528 120.570 -0.101 0.000 4.050 33 I HA 0.572 4.742 4.170 -0.000 0.000 0.327 33 I C 0.648 176.770 176.117 0.009 0.000 1.473 33 I CA -0.504 60.759 61.300 -0.061 0.000 1.124 33 I CB 0.670 38.606 38.000 -0.107 0.000 1.129 33 I HN 0.528 nan 8.210 nan 0.000 0.428 34 G N 1.757 110.564 108.800 0.013 0.000 3.086 34 G HA2 0.466 4.426 3.960 -0.000 0.000 0.159 34 G HA3 0.466 4.426 3.960 -0.000 0.000 0.159 34 G C 0.134 175.130 174.900 0.161 0.000 1.654 34 G CA 0.642 45.809 45.100 0.110 0.000 1.078 34 G HN 0.390 nan 8.290 nan 0.000 0.558 35 T N -2.585 112.012 114.554 0.072 0.000 2.922 35 T HA 0.414 4.764 4.350 -0.000 0.000 0.281 35 T C 0.924 175.706 174.700 0.137 0.000 1.005 35 T CA -0.232 61.892 62.100 0.040 0.000 0.982 35 T CB 2.035 70.916 68.868 0.021 0.000 1.158 35 T HN 0.428 nan 8.240 nan 0.000 0.566 36 E N 0.115 120.402 120.200 0.146 0.000 2.118 36 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 36 E C 0.604 177.357 176.600 0.254 0.000 0.992 36 E CA 1.187 57.722 56.400 0.225 0.000 0.804 36 E CB 0.004 29.805 29.700 0.168 0.000 0.741 36 E HN 0.542 nan 8.360 nan 0.000 0.458 37 D N -0.606 119.894 120.400 0.167 0.000 2.479 37 D HA 0.225 4.865 4.640 -0.000 0.000 0.218 37 D C -0.618 175.599 176.300 -0.139 0.000 1.177 37 D CA 0.118 54.142 54.000 0.041 0.000 0.830 37 D CB 0.687 41.547 40.800 0.101 0.000 1.014 37 D HN -0.009 nan 8.370 nan 0.000 0.503 38 L N 0.418 121.630 121.223 -0.018 0.000 2.410 38 L HA 0.344 4.684 4.340 -0.000 0.000 0.270 38 L C -0.024 176.896 176.870 0.084 0.000 0.983 38 L CA -0.562 54.223 54.840 -0.092 0.000 0.822 38 L CB 2.481 44.444 42.059 -0.160 0.000 1.285 38 L HN -0.304 nan 8.230 nan 0.000 0.409 39 T N 2.248 116.875 114.554 0.122 0.000 2.884 39 T HA 0.572 4.922 4.350 -0.000 0.000 0.298 39 T C -0.017 174.699 174.700 0.026 0.000 0.998 39 T CA -0.292 61.882 62.100 0.124 0.000 1.124 39 T CB 1.185 70.171 68.868 0.196 0.000 0.931 39 T HN 0.654 nan 8.240 nan 0.000 0.531 40 A N 3.770 126.544 122.820 -0.078 0.000 2.476 40 A HA 0.600 4.920 4.320 -0.000 0.000 0.280 40 A C -0.819 176.664 177.584 -0.169 0.000 1.081 40 A CA -0.698 51.280 52.037 -0.098 0.000 0.753 40 A CB 0.668 19.639 19.000 -0.049 0.000 1.248 40 A HN 0.786 nan 8.150 nan 0.000 0.424 41 L N 2.734 123.815 121.223 -0.236 0.000 2.272 41 L HA 0.493 4.833 4.340 -0.000 0.000 0.289 41 L C -0.508 176.269 176.870 -0.155 0.000 1.032 41 L CA -0.794 53.922 54.840 -0.207 0.000 0.810 41 L CB 1.504 43.399 42.059 -0.272 0.000 1.205 41 L HN 0.679 nan 8.230 nan 0.000 0.422 42 L N 5.137 126.323 121.223 -0.061 0.000 2.264 42 L HA 0.477 4.816 4.340 -0.000 0.000 0.289 42 L C -0.522 176.379 176.870 0.052 0.000 1.044 42 L CA -0.087 54.725 54.840 -0.045 0.000 0.807 42 L CB 1.527 43.560 42.059 -0.043 0.000 1.192 42 L HN 0.257 nan 8.230 nan 0.000 0.425 43 V N 5.368 125.269 119.914 -0.022 0.000 2.357 43 V HA 0.432 4.552 4.120 -0.000 0.000 0.284 43 V C -0.251 175.870 176.094 0.045 0.000 1.018 43 V CA -0.631 61.707 62.300 0.063 0.000 0.841 43 V CB 1.290 33.106 31.823 -0.012 0.000 0.991 43 V HN 0.726 nan 8.190 nan 0.000 0.437 44 Q N 2.521 122.391 119.800 0.117 0.000 2.290 44 Q HA 0.607 4.947 4.340 -0.000 0.000 0.259 44 Q C -0.421 175.525 176.000 -0.088 0.000 0.941 44 Q CA -0.243 55.581 55.803 0.035 0.000 0.912 44 Q CB 2.182 30.980 28.738 0.099 0.000 1.244 44 Q HN 0.734 nan 8.270 nan 0.000 0.441 45 T N 2.103 116.590 114.554 -0.113 0.000 2.916 45 T HA 0.303 4.653 4.350 -0.000 0.000 0.292 45 T C -1.909 172.717 174.700 -0.123 0.000 1.055 45 T CA -1.558 60.447 62.100 -0.160 0.000 1.009 45 T CB 1.496 70.315 68.868 -0.082 0.000 1.118 45 T HN 0.309 nan 8.240 nan 0.000 0.497 46 P HA 0.031 nan 4.420 nan 0.000 0.217 46 P C 0.214 177.483 177.300 -0.053 0.000 1.150 46 P CA 0.866 63.924 63.100 -0.070 0.000 0.832 46 P CB 0.159 31.826 31.700 -0.056 0.000 0.787 47 D N -0.414 119.955 120.400 -0.051 0.000 2.676 47 D HA 0.397 5.037 4.640 -0.000 0.000 0.239 47 D C 0.928 177.199 176.300 -0.048 0.000 1.213 47 D CA 0.529 54.505 54.000 -0.041 0.000 0.835 47 D CB -0.584 40.198 40.800 -0.030 0.000 1.009 47 D HN 0.114 nan 8.370 nan 0.000 0.479 48 G N -0.343 108.423 108.800 -0.057 0.000 2.603 48 G HA2 0.239 4.199 3.960 -0.000 0.000 0.686 48 G HA3 0.239 4.199 3.960 -0.000 0.000 0.686 48 G C -0.656 174.199 174.900 -0.076 0.000 1.286 48 G CA -0.619 44.442 45.100 -0.065 0.000 0.871 48 G HN 0.418 nan 8.290 nan 0.000 0.568 49 A N -1.015 121.751 122.820 -0.091 0.000 2.320 49 A HA 0.924 5.244 4.320 -0.000 0.000 0.334 49 A C -0.057 177.434 177.584 -0.155 0.000 1.147 49 A CA -0.187 51.787 52.037 -0.105 0.000 0.820 49 A CB 1.945 20.882 19.000 -0.104 0.000 1.218 49 A HN 1.932 nan 8.150 nan 0.000 0.482 50 V N 1.639 121.434 119.914 -0.200 0.000 2.555 50 V HA 0.498 4.618 4.120 -0.000 0.000 0.302 50 V C -0.809 175.090 176.094 -0.326 0.000 1.038 50 V CA -0.497 61.599 62.300 -0.340 0.000 0.887 50 V CB 1.442 32.910 31.823 -0.590 0.000 0.991 50 V HN 0.798 nan 8.190 nan 0.000 0.434 51 L N 5.784 126.810 121.223 -0.327 0.000 2.313 51 L HA 0.676 5.016 4.340 -0.000 0.000 0.283 51 L C -1.039 175.631 176.870 -0.332 0.000 1.013 51 L CA -0.083 54.591 54.840 -0.277 0.000 0.816 51 L CB 1.402 43.345 42.059 -0.193 0.000 1.236 51 L HN 0.536 nan 8.230 nan 0.000 0.419 52 L N 5.454 126.484 121.223 -0.322 0.000 2.277 52 L HA 0.594 4.934 4.340 -0.000 0.000 0.284 52 L C -0.729 176.078 176.870 -0.104 0.000 1.028 52 L CA -0.373 54.313 54.840 -0.257 0.000 0.835 52 L CB 0.858 42.747 42.059 -0.283 0.000 1.215 52 L HN 0.615 nan 8.230 nan 0.000 0.425 53 D N 2.267 122.655 120.400 -0.019 0.000 10.847 53 D HA -0.125 4.515 4.640 -0.000 0.000 0.350 53 D C 0.653 176.941 176.300 -0.020 0.000 3.129 53 D CA 1.307 55.327 54.000 0.032 0.000 2.659 53 D CB -0.022 40.871 40.800 0.156 0.000 1.194 53 D HN 0.774 nan 8.370 nan 0.000 0.939 54 G N -0.223 108.571 108.800 -0.010 0.000 3.146 54 G HA2 0.579 4.538 3.960 -0.000 0.000 0.238 54 G HA3 0.579 4.538 3.960 -0.000 0.000 0.238 54 G C 0.878 175.775 174.900 -0.005 0.000 1.022 54 G CA 1.155 46.244 45.100 -0.019 0.000 0.880 54 G HN 1.280 nan 8.290 nan 0.000 0.533 55 G N 0.842 109.637 108.800 -0.010 0.000 2.498 55 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.251 55 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.251 55 G C 0.247 175.113 174.900 -0.055 0.000 1.170 55 G CA 0.068 45.142 45.100 -0.044 0.000 0.944 55 G HN 0.269 nan 8.290 nan 0.000 0.567 56 M N 1.672 121.273 119.600 0.003 0.000 2.227 56 M HA 0.261 4.741 4.480 -0.000 0.000 0.316 56 M C -1.158 175.170 176.300 0.048 0.000 1.144 56 M CA -1.465 53.866 55.300 0.051 0.000 1.121 56 M CB 0.673 33.334 32.600 0.103 0.000 1.440 56 M HN 0.235 nan 8.290 nan 0.000 0.473 57 P HA -0.170 nan 4.420 nan 0.000 0.218 57 P C 1.094 178.435 177.300 0.067 0.000 1.148 57 P CA 1.257 64.406 63.100 0.081 0.000 0.822 57 P CB -0.027 31.749 31.700 0.126 0.000 0.784 58 Q N -1.084 118.754 119.800 0.064 0.000 2.482 58 Q HA 0.030 4.370 4.340 -0.000 0.000 0.209 58 Q C 1.396 177.428 176.000 0.053 0.000 0.961 58 Q CA 0.811 56.646 55.803 0.052 0.000 0.945 58 Q CB -0.758 28.005 28.738 0.042 0.000 1.012 58 Q HN 0.351 nan 8.270 nan 0.000 0.515 59 M N 0.236 119.871 119.600 0.059 0.000 2.561 59 M HA 0.164 4.644 4.480 -0.000 0.000 0.238 59 M C 1.891 178.246 176.300 0.092 0.000 1.131 59 M CA 0.484 55.836 55.300 0.086 0.000 1.046 59 M CB 0.043 32.695 32.600 0.086 0.000 1.532 59 M HN 0.297 nan 8.290 nan 0.000 0.497 60 A N 0.455 123.308 122.820 0.056 0.000 1.859 60 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 60 A C 2.305 179.903 177.584 0.024 0.000 1.198 60 A CA 2.397 54.453 52.037 0.031 0.000 0.629 60 A CB -0.843 18.171 19.000 0.024 0.000 0.830 60 A HN 0.423 nan 8.150 nan 0.000 0.446 61 S N -1.414 114.309 115.700 0.037 0.000 2.382 61 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 61 S C 1.876 176.493 174.600 0.028 0.000 1.027 61 S CA 1.541 59.755 58.200 0.024 0.000 0.991 61 S CB -0.534 62.684 63.200 0.030 0.000 0.823 61 S HN 0.862 nan 8.310 nan 0.000 0.469 62 H N 1.719 120.780 119.070 -0.014 0.000 2.319 62 H HA 0.020 4.576 4.556 -0.000 0.000 0.299 62 H C 1.822 177.130 175.328 -0.032 0.000 1.092 62 H CA 1.611 57.648 56.048 -0.018 0.000 1.302 62 H CB -0.462 29.295 29.762 -0.008 0.000 1.373 62 H HN 0.271 nan 8.280 nan 0.000 0.497 63 L N -0.545 120.591 121.223 -0.146 0.000 2.012 63 L HA -0.177 4.162 4.340 -0.000 0.000 0.210 63 L C 2.276 179.028 176.870 -0.197 0.000 1.073 63 L CA 0.626 55.347 54.840 -0.199 0.000 0.748 63 L CB -0.445 41.568 42.059 -0.076 0.000 0.891 63 L HN 0.307 nan 8.230 nan 0.000 0.431 64 L N -0.335 120.811 121.223 -0.129 0.000 2.083 64 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 64 L C 2.262 179.053 176.870 -0.132 0.000 1.083 64 L CA 1.687 56.460 54.840 -0.111 0.000 0.752 64 L CB -1.238 40.780 42.059 -0.069 0.000 0.899 64 L HN 0.263 nan 8.230 nan 0.000 0.433 65 D N -0.582 119.730 120.400 -0.145 0.000 2.097 65 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 65 D C 1.939 178.123 176.300 -0.194 0.000 0.989 65 D CA 0.942 54.856 54.000 -0.143 0.000 0.827 65 D CB -0.166 40.567 40.800 -0.112 0.000 0.966 65 D HN 0.235 nan 8.370 nan 0.000 0.456 66 N N 0.109 118.630 118.700 -0.297 0.000 2.166 66 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 66 N C 1.895 177.255 175.510 -0.250 0.000 1.019 66 N CA 0.628 53.504 53.050 -0.290 0.000 0.856 66 N CB -0.232 38.034 38.487 -0.368 0.000 0.993 66 N HN 0.252 nan 8.380 nan 0.000 0.426 67 M N 0.328 119.796 119.600 -0.221 0.000 2.086 67 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 67 M C 2.060 178.251 176.300 -0.182 0.000 1.067 67 M CA 1.402 56.584 55.300 -0.197 0.000 1.116 67 M CB -0.152 32.354 32.600 -0.157 0.000 1.348 67 M HN -0.050 nan 8.290 nan 0.000 0.407 68 K N 0.987 121.295 120.400 -0.153 0.000 2.009 68 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 68 K C 1.819 178.335 176.600 -0.140 0.000 1.049 68 K CA 2.025 58.236 56.287 -0.126 0.000 0.929 68 K CB -0.601 31.838 32.500 -0.101 0.000 0.714 68 K HN 0.252 nan 8.250 nan 0.000 0.440 69 A N 0.957 123.683 122.820 -0.156 0.000 1.997 69 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 69 A C 1.896 179.344 177.584 -0.228 0.000 1.172 69 A CA 1.803 53.739 52.037 -0.168 0.000 0.645 69 A CB -0.516 18.383 19.000 -0.169 0.000 0.813 69 A HN 0.307 nan 8.150 nan 0.000 0.454 70 R N -1.508 118.817 120.500 -0.291 0.000 2.310 70 R HA 0.137 4.477 4.340 -0.000 0.000 0.202 70 R C 1.214 177.368 176.300 -0.244 0.000 0.933 70 R CA 0.757 56.629 56.100 -0.380 0.000 1.054 70 R CB -0.351 29.639 30.300 -0.516 0.000 0.985 70 R HN 0.880 nan 8.270 nan 0.000 0.489 71 G N 0.808 109.504 108.800 -0.172 0.000 2.132 71 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.234 71 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.234 71 G C -0.079 174.757 174.900 -0.107 0.000 0.989 71 G CA 0.058 45.087 45.100 -0.118 0.000 0.676 71 G HN 0.140 nan 8.290 nan 0.000 0.522 72 V N 2.070 121.909 119.914 -0.125 0.000 2.357 72 V HA 0.666 4.786 4.120 -0.000 0.000 0.284 72 V C 0.903 176.937 176.094 -0.099 0.000 1.018 72 V CA -0.011 62.223 62.300 -0.110 0.000 0.841 72 V CB 1.251 32.998 31.823 -0.126 0.000 0.991 72 V HN 0.699 nan 8.190 nan 0.000 0.437 73 T N 2.979 117.485 114.554 -0.080 0.000 2.874 73 T HA 0.382 4.731 4.350 -0.000 0.000 0.281 73 T C -1.701 172.958 174.700 -0.069 0.000 0.994 73 T CA -1.862 60.196 62.100 -0.070 0.000 1.015 73 T CB 1.633 70.467 68.868 -0.057 0.000 1.028 73 T HN 0.348 nan 8.240 nan 0.000 0.523 74 P HA -0.120 nan 4.420 nan 0.000 0.216 74 P C 1.414 178.681 177.300 -0.055 0.000 1.154 74 P CA 1.271 64.336 63.100 -0.058 0.000 0.865 74 P CB 0.030 31.702 31.700 -0.047 0.000 0.789 75 R N -1.015 119.455 120.500 -0.049 0.000 2.235 75 R HA -0.054 4.285 4.340 -0.000 0.000 0.213 75 R C 1.522 177.791 176.300 -0.053 0.000 1.059 75 R CA 0.910 56.982 56.100 -0.047 0.000 0.997 75 R CB -0.521 29.755 30.300 -0.039 0.000 0.884 75 R HN 0.248 nan 8.270 nan 0.000 0.462 76 D N 0.384 120.748 120.400 -0.060 0.000 2.277 76 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 76 D C 0.212 176.466 176.300 -0.077 0.000 0.962 76 D CA 0.452 54.413 54.000 -0.065 0.000 0.865 76 D CB 0.049 40.808 40.800 -0.068 0.000 0.939 76 D HN 0.042 nan 8.370 nan 0.000 0.510 77 L N 1.635 122.809 121.223 -0.082 0.000 2.456 77 L HA 0.081 4.421 4.340 -0.000 0.000 0.277 77 L C 1.257 178.069 176.870 -0.097 0.000 1.124 77 L CA 0.252 55.032 54.840 -0.098 0.000 0.880 77 L CB 0.382 42.381 42.059 -0.100 0.000 1.192 77 L HN -0.255 nan 8.230 nan 0.000 0.463 78 R N 3.372 123.806 120.500 -0.111 0.000 2.146 78 R HA 0.294 4.633 4.340 -0.000 0.000 0.206 78 R C -0.644 175.578 176.300 -0.129 0.000 1.049 78 R CA 0.112 56.150 56.100 -0.105 0.000 1.029 78 R CB 0.322 30.563 30.300 -0.098 0.000 0.949 78 R HN 0.486 nan 8.270 nan 0.000 0.471 79 L N 0.528 121.643 121.223 -0.180 0.000 2.445 79 L HA 0.492 4.832 4.340 -0.000 0.000 0.262 79 L C -1.556 175.154 176.870 -0.267 0.000 0.974 79 L CA -0.568 54.136 54.840 -0.227 0.000 0.822 79 L CB 2.162 44.038 42.059 -0.305 0.000 1.339 79 L HN -0.105 nan 8.230 nan 0.000 0.409 80 I N 5.146 125.575 120.570 -0.236 0.000 2.433 80 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 80 I C -0.843 175.104 176.117 -0.283 0.000 1.001 80 I CA -0.487 60.670 61.300 -0.239 0.000 1.119 80 I CB 1.645 39.560 38.000 -0.142 0.000 1.289 80 I HN 0.425 nan 8.210 nan 0.000 0.438 81 L N 6.611 127.605 121.223 -0.382 0.000 2.341 81 L HA 0.681 5.021 4.340 -0.000 0.000 0.267 81 L C -0.904 175.861 176.870 -0.174 0.000 1.009 81 L CA -0.861 53.713 54.840 -0.443 0.000 0.819 81 L CB 2.244 43.628 42.059 -1.125 0.000 1.323 81 L HN 0.404 nan 8.230 nan 0.000 0.425 82 L N 0.176 121.456 121.223 0.095 0.000 2.401 82 L HA 0.372 4.712 4.340 -0.000 0.000 0.266 82 L C 0.815 177.900 176.870 0.359 0.000 0.991 82 L CA -0.378 54.573 54.840 0.185 0.000 0.818 82 L CB 2.338 44.466 42.059 0.115 0.000 1.321 82 L HN 0.812 nan 8.230 nan 0.000 0.413 83 S N 0.416 116.250 115.700 0.224 0.000 2.335 83 S HA -0.014 4.456 4.470 -0.000 0.000 0.216 83 S C 0.465 175.139 174.600 0.125 0.000 1.032 83 S CA 0.733 58.996 58.200 0.105 0.000 1.000 83 S CB -0.268 62.831 63.200 -0.169 0.000 0.928 83 S HN 0.816 nan 8.310 nan 0.000 0.434 84 H N -1.376 117.685 119.070 -0.016 0.000 3.037 84 H HA 0.667 5.223 4.556 -0.000 0.000 0.355 84 H C -1.124 174.236 175.328 0.054 0.000 1.263 84 H CA -0.575 55.468 56.048 -0.007 0.000 1.129 84 H CB 1.227 30.964 29.762 -0.042 0.000 1.861 84 H HN 0.299 nan 8.280 nan 0.000 0.546 85 A N 2.195 125.077 122.820 0.104 0.000 3.197 85 A HA 0.185 4.505 4.320 -0.000 0.000 0.263 85 A C -0.328 177.439 177.584 0.305 0.000 1.524 85 A CA -0.298 51.828 52.037 0.150 0.000 1.176 85 A CB -1.456 17.678 19.000 0.224 0.000 1.096 85 A HN 0.685 nan 8.150 nan 0.000 0.655 86 H N -1.130 118.092 119.070 0.254 0.000 2.508 86 H HA 0.439 4.995 4.556 0.000 0.000 0.344 86 H C 1.550 176.835 175.328 -0.072 0.000 1.192 86 H CA -0.390 55.853 56.048 0.326 0.000 1.290 86 H CB 1.594 31.735 29.762 0.631 0.000 1.571 86 H HN 0.385 nan 8.280 nan 0.000 0.555 87 A N 1.085 123.971 122.820 0.110 0.000 1.978 87 A HA -0.196 4.123 4.320 -0.000 0.000 0.220 87 A C 1.582 179.123 177.584 -0.072 0.000 1.170 87 A CA 1.837 53.802 52.037 -0.121 0.000 0.636 87 A CB -0.364 18.705 19.000 0.114 0.000 0.810 87 A HN 0.869 nan 8.150 nan 0.000 0.448 88 D N -2.114 118.282 120.400 -0.005 0.000 2.340 88 D HA -0.056 4.584 4.640 -0.000 0.000 0.220 88 D C 0.941 176.827 176.300 -0.690 0.000 1.039 88 D CA 0.671 54.572 54.000 -0.164 0.000 0.866 88 D CB -0.430 40.409 40.800 0.065 0.000 0.913 88 D HN 0.652 nan 8.370 nan 0.000 0.523 89 H N -0.450 118.563 119.070 -0.094 0.000 3.067 89 H HA 0.411 4.967 4.556 0.000 0.000 0.241 89 H C 1.099 176.321 175.328 -0.176 0.000 0.961 89 H CA 0.590 56.538 56.048 -0.166 0.000 1.123 89 H CB 0.600 30.189 29.762 -0.287 0.000 1.448 89 H HN 0.249 nan 8.280 nan 0.000 0.457 90 A N 1.077 123.783 122.820 -0.190 0.000 2.430 90 A HA 0.344 4.663 4.320 -0.000 0.000 0.243 90 A C 2.268 179.621 177.584 -0.384 0.000 1.254 90 A CA 0.623 52.508 52.037 -0.253 0.000 0.914 90 A CB -0.348 18.506 19.000 -0.243 0.000 0.998 90 A HN 0.320 nan 8.150 nan 0.000 0.515 91 G N 1.845 110.417 108.800 -0.381 0.000 2.469 91 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 91 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 91 G C -0.226 174.665 174.900 -0.015 0.000 1.150 91 G CA 1.504 46.458 45.100 -0.243 0.000 0.763 91 G HN 0.532 nan 8.290 nan 0.000 0.561 92 P HA 0.225 nan 4.420 nan 0.000 0.261 92 P C 1.506 178.824 177.300 0.029 0.000 1.352 92 P CA -0.111 63.006 63.100 0.028 0.000 0.891 92 P CB 0.658 32.368 31.700 0.017 0.000 1.383 93 V N 1.004 120.936 119.914 0.031 0.000 2.343 93 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 93 V C 2.754 178.875 176.094 0.045 0.000 1.051 93 V CA 2.360 64.677 62.300 0.029 0.000 1.036 93 V CB -1.451 30.395 31.823 0.039 0.000 0.654 93 V HN 0.143 nan 8.190 nan 0.000 0.451 94 A N -0.287 122.582 122.820 0.082 0.000 1.883 94 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 94 A C 2.298 179.905 177.584 0.039 0.000 1.186 94 A CA 2.157 54.233 52.037 0.064 0.000 0.624 94 A CB -0.549 18.500 19.000 0.082 0.000 0.822 94 A HN 0.640 nan 8.150 nan 0.000 0.444 95 E N -0.210 120.015 120.200 0.041 0.000 2.077 95 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 95 E C 1.944 178.549 176.600 0.009 0.000 0.989 95 E CA 0.997 57.413 56.400 0.026 0.000 0.800 95 E CB -0.224 29.494 29.700 0.031 0.000 0.746 95 E HN 0.622 nan 8.360 nan 0.000 0.452 96 L N 0.655 121.880 121.223 0.003 0.000 2.042 96 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 96 L C 2.644 179.502 176.870 -0.020 0.000 1.076 96 L CA 1.422 56.252 54.840 -0.016 0.000 0.749 96 L CB -0.332 41.711 42.059 -0.027 0.000 0.893 96 L HN 0.097 nan 8.230 nan 0.000 0.432 97 K N -0.292 120.101 120.400 -0.011 0.000 2.057 97 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 97 K C 2.237 178.830 176.600 -0.012 0.000 1.049 97 K CA 1.177 57.456 56.287 -0.014 0.000 0.931 97 K CB -0.123 32.374 32.500 -0.004 0.000 0.714 97 K HN 0.291 nan 8.250 nan 0.000 0.440 98 R N 0.458 120.956 120.500 -0.004 0.000 2.096 98 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 98 R C 2.050 178.344 176.300 -0.010 0.000 1.127 98 R CA 1.186 57.284 56.100 -0.004 0.000 0.968 98 R CB -0.070 30.232 30.300 0.003 0.000 0.861 98 R HN 0.148 nan 8.270 nan 0.000 0.440 99 R N 0.012 120.504 120.500 -0.013 0.000 2.312 99 R HA 0.045 4.384 4.340 -0.000 0.000 0.205 99 R C 0.577 176.861 176.300 -0.027 0.000 0.904 99 R CA 0.613 56.702 56.100 -0.018 0.000 1.052 99 R CB 0.752 31.043 30.300 -0.017 0.000 1.014 99 R HN 0.213 nan 8.270 nan 0.000 0.503 100 T N -5.283 109.252 114.554 -0.031 0.000 2.804 100 T HA 0.369 4.718 4.350 -0.000 0.000 0.290 100 T C 0.891 175.567 174.700 -0.039 0.000 1.099 100 T CA -0.650 61.426 62.100 -0.040 0.000 1.011 100 T CB 1.880 70.716 68.868 -0.052 0.000 1.291 100 T HN -0.020 nan 8.240 nan 0.000 0.523 101 G N -0.178 108.595 108.800 -0.044 0.000 3.124 101 G HA2 0.454 4.414 3.960 -0.000 0.000 0.212 101 G HA3 0.454 4.414 3.960 -0.000 0.000 0.212 101 G C 0.595 175.465 174.900 -0.050 0.000 1.181 101 G CA 0.037 45.111 45.100 -0.043 0.000 0.803 101 G HN 1.156 nan 8.290 nan 0.000 0.529 102 A N 0.505 123.290 122.820 -0.057 0.000 2.401 102 A HA 0.590 4.910 4.320 -0.000 0.000 0.259 102 A C 0.355 177.903 177.584 -0.060 0.000 1.103 102 A CA -0.137 51.857 52.037 -0.071 0.000 0.789 102 A CB 0.588 19.538 19.000 -0.085 0.000 1.035 102 A HN 0.317 nan 8.150 nan 0.000 0.491 103 K N 1.112 121.471 120.400 -0.069 0.000 2.156 103 K HA 0.593 4.913 4.320 -0.000 0.000 0.250 103 K C -1.178 175.379 176.600 -0.072 0.000 0.955 103 K CA -0.732 55.522 56.287 -0.056 0.000 0.855 103 K CB 2.141 34.613 32.500 -0.046 0.000 1.101 103 K HN 0.388 nan 8.250 nan 0.000 0.434 104 V N 1.728 121.613 119.914 -0.048 0.000 2.398 104 V HA 0.456 4.576 4.120 -0.000 0.000 0.286 104 V C -0.433 175.645 176.094 -0.026 0.000 1.026 104 V CA -0.736 61.536 62.300 -0.047 0.000 0.868 104 V CB 1.322 33.138 31.823 -0.013 0.000 0.982 104 V HN 0.896 nan 8.190 nan 0.000 0.443 105 A N 4.194 126.991 122.820 -0.038 0.000 2.318 105 A HA 0.993 5.313 4.320 -0.000 0.000 0.324 105 A C -0.127 177.526 177.584 0.114 0.000 1.170 105 A CA -0.030 52.026 52.037 0.031 0.000 0.810 105 A CB 1.357 20.367 19.000 0.018 0.000 1.198 105 A HN 1.495 nan 8.150 nan 0.000 0.484 106 A N 2.438 125.349 122.820 0.153 0.000 2.610 106 A HA 0.694 5.014 4.320 -0.000 0.000 0.291 106 A C -0.559 177.106 177.584 0.136 0.000 1.086 106 A CA -0.694 51.452 52.037 0.181 0.000 0.677 106 A CB 0.772 19.841 19.000 0.116 0.000 1.278 106 A HN 1.268 nan 8.150 nan 0.000 0.414 107 N N 0.562 119.300 118.700 0.063 0.000 2.381 107 N HA 0.478 5.218 4.740 -0.000 0.000 0.254 107 N C 1.137 176.634 175.510 -0.023 0.000 1.264 107 N CA 0.174 53.223 53.050 -0.002 0.000 0.942 107 N CB 0.481 38.755 38.487 -0.355 0.000 1.190 107 N HN 0.959 nan 8.380 nan 0.000 0.495 108 A N 0.083 122.900 122.820 -0.006 0.000 1.892 108 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 108 A C 1.886 179.444 177.584 -0.043 0.000 1.188 108 A CA 1.444 53.477 52.037 -0.007 0.000 0.631 108 A CB -0.773 18.234 19.000 0.012 0.000 0.822 108 A HN 0.766 nan 8.150 nan 0.000 0.447 109 E N 0.124 120.267 120.200 -0.095 0.000 2.058 109 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 109 E C 2.414 178.973 176.600 -0.069 0.000 0.997 109 E CA 1.514 57.852 56.400 -0.105 0.000 0.801 109 E CB -0.536 29.066 29.700 -0.164 0.000 0.746 109 E HN 0.577 nan 8.360 nan 0.000 0.450 110 S N 0.893 116.550 115.700 -0.073 0.000 2.368 110 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 110 S C 2.097 176.716 174.600 0.031 0.000 1.030 110 S CA 1.040 59.236 58.200 -0.007 0.000 0.999 110 S CB -0.189 63.013 63.200 0.003 0.000 0.844 110 S HN 0.405 nan 8.310 nan 0.000 0.459 111 A N 1.022 123.854 122.820 0.020 0.000 1.908 111 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 111 A C 2.332 179.931 177.584 0.025 0.000 1.181 111 A CA 1.550 53.607 52.037 0.032 0.000 0.627 111 A CB -0.867 18.149 19.000 0.027 0.000 0.818 111 A HN 0.351 nan 8.150 nan 0.000 0.445 112 V N -0.555 119.363 119.914 0.006 0.000 2.358 112 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 112 V C 2.461 178.557 176.094 0.004 0.000 1.047 112 V CA 1.831 64.129 62.300 -0.004 0.000 1.035 112 V CB -0.579 31.230 31.823 -0.022 0.000 0.658 112 V HN 0.570 nan 8.190 nan 0.000 0.452 113 L N -0.436 120.800 121.223 0.020 0.000 2.056 113 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 113 L C 2.156 179.074 176.870 0.081 0.000 1.078 113 L CA 1.756 56.627 54.840 0.052 0.000 0.749 113 L CB -0.692 41.419 42.059 0.086 0.000 0.901 113 L HN 0.270 nan 8.230 nan 0.000 0.433 114 L N -0.106 121.191 121.223 0.124 0.000 2.042 114 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 114 L C 2.469 179.368 176.870 0.048 0.000 1.076 114 L CA 2.072 57.016 54.840 0.173 0.000 0.749 114 L CB -0.932 41.229 42.059 0.170 0.000 0.893 114 L HN 0.282 nan 8.230 nan 0.000 0.432 115 A N -0.879 121.955 122.820 0.023 0.000 2.019 115 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 115 A C 2.268 179.826 177.584 -0.044 0.000 1.164 115 A CA 1.328 53.361 52.037 -0.006 0.000 0.644 115 A CB -0.520 18.480 19.000 0.000 0.000 0.805 115 A HN 0.502 nan 8.150 nan 0.000 0.449 116 R N -1.113 119.350 120.500 -0.062 0.000 2.310 116 R HA 0.143 4.483 4.340 -0.000 0.000 0.202 116 R C 1.179 177.364 176.300 -0.191 0.000 0.933 116 R CA 0.472 56.517 56.100 -0.091 0.000 1.054 116 R CB -0.192 30.071 30.300 -0.062 0.000 0.985 116 R HN 0.611 nan 8.270 nan 0.000 0.489 117 G N 0.949 109.549 108.800 -0.333 0.000 2.283 117 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.280 117 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.280 117 G C 0.811 175.140 174.900 -0.951 0.000 1.029 117 G CA 0.623 45.231 45.100 -0.821 0.000 0.840 117 G HN 0.561 nan 8.290 nan 0.000 0.505 118 G N -1.848 106.694 108.800 -0.430 0.000 2.184 118 G HA2 0.023 3.983 3.960 -0.000 0.000 0.264 118 G HA3 0.023 3.983 3.960 -0.000 0.000 0.264 118 G C 0.960 175.880 174.900 0.033 0.000 0.975 118 G CA 1.408 46.514 45.100 0.009 0.000 0.642 118 G HN 2.431 nan 8.290 nan 0.000 0.536 119 S N -0.312 115.354 115.700 -0.057 0.000 2.600 119 S HA 0.427 4.897 4.470 -0.000 0.000 0.265 119 S C 0.576 175.176 174.600 0.000 0.000 1.325 119 S CA 0.914 59.103 58.200 -0.018 0.000 1.002 119 S CB 1.333 64.506 63.200 -0.045 0.000 0.921 119 S HN 1.422 nan 8.310 nan 0.000 0.554 120 D N -0.069 120.333 120.400 0.003 0.000 2.701 120 D HA -0.210 4.429 4.640 -0.000 0.000 0.235 120 D C -0.531 175.761 176.300 -0.015 0.000 1.155 120 D CA 1.196 55.190 54.000 -0.010 0.000 0.649 120 D CB -1.745 39.038 40.800 -0.027 0.000 1.050 120 D HN 0.820 nan 8.370 nan 0.000 0.425 121 D N -0.782 119.633 120.400 0.024 0.000 2.414 121 D HA 0.102 4.742 4.640 -0.000 0.000 0.242 121 D C 1.911 178.139 176.300 -0.120 0.000 1.129 121 D CA -0.327 53.680 54.000 0.011 0.000 0.885 121 D CB 0.541 41.415 40.800 0.123 0.000 1.198 121 D HN 0.214 nan 8.370 nan 0.000 0.437 122 L N 2.638 123.716 121.223 -0.241 0.000 2.127 122 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 122 L C 1.507 177.970 176.870 -0.678 0.000 1.089 122 L CA 1.009 55.575 54.840 -0.458 0.000 0.757 122 L CB -0.497 41.221 42.059 -0.570 0.000 0.899 122 L HN 0.642 nan 8.230 nan 0.000 0.434 123 H N -2.676 116.171 119.070 -0.371 0.000 2.695 123 H HA 0.128 4.684 4.556 -0.000 0.000 0.267 123 H C 1.626 176.906 175.328 -0.080 0.000 0.973 123 H CA 0.387 56.206 56.048 -0.382 0.000 1.223 123 H CB 0.419 29.644 29.762 -0.895 0.000 1.442 123 H HN 0.198 nan 8.280 nan 0.000 0.478 124 F N 1.220 121.208 119.950 0.063 0.000 2.749 124 F HA 0.284 4.811 4.527 0.000 0.000 0.300 124 F C 1.946 177.754 175.800 0.014 0.000 1.103 124 F CA 0.357 58.383 58.000 0.044 0.000 1.342 124 F CB -0.313 38.685 39.000 -0.003 0.000 1.098 124 F HN 0.250 nan 8.300 nan 0.000 0.586 125 G N 0.985 109.874 108.800 0.149 0.000 2.622 125 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.307 125 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.307 125 G C 0.496 175.450 174.900 0.090 0.000 1.226 125 G CA 0.773 45.922 45.100 0.081 0.000 0.997 125 G HN 0.247 nan 8.290 nan 0.000 0.551 126 D N 1.654 122.092 120.400 0.064 0.000 2.388 126 D HA 0.354 4.994 4.640 -0.000 0.000 0.221 126 D C 2.015 178.340 176.300 0.041 0.000 1.133 126 D CA 1.043 55.070 54.000 0.045 0.000 0.831 126 D CB -0.318 40.496 40.800 0.024 0.000 0.962 126 D HN 0.619 nan 8.370 nan 0.000 0.502 127 G N 0.439 109.272 108.800 0.054 0.000 2.443 127 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.219 127 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.219 127 G C 0.787 175.651 174.900 -0.061 0.000 1.131 127 G CA 0.309 45.416 45.100 0.011 0.000 0.775 127 G HN 0.299 nan 8.290 nan 0.000 0.547 128 I N 1.715 122.221 120.570 -0.105 0.000 2.595 128 I HA 0.272 4.442 4.170 -0.000 0.000 0.276 128 I C -0.422 175.667 176.117 -0.047 0.000 1.109 128 I CA -0.486 60.631 61.300 -0.306 0.000 1.084 128 I CB 1.696 39.270 38.000 -0.709 0.000 1.206 128 I HN 0.057 nan 8.210 nan 0.000 0.486 129 T N 1.478 116.053 114.554 0.035 0.000 2.907 129 T HA 0.841 5.190 4.350 -0.000 0.000 0.290 129 T C -0.804 174.026 174.700 0.216 0.000 1.066 129 T CA -0.692 61.458 62.100 0.082 0.000 1.012 129 T CB 2.517 71.378 68.868 -0.011 0.000 1.184 129 T HN 0.457 nan 8.240 nan 0.000 0.522 130 Y N -3.271 117.063 120.300 0.056 0.000 2.689 130 Y HA 0.723 5.272 4.550 -0.001 0.000 0.333 130 Y C -3.352 172.580 175.900 0.054 0.000 1.208 130 Y CA -2.894 55.245 58.100 0.065 0.000 1.055 130 Y CB -0.245 38.262 38.460 0.079 0.000 1.304 130 Y HN 0.470 nan 8.280 nan 0.000 0.455 131 P HA 0.122 nan 4.420 nan 0.000 0.263 131 P C -2.508 174.821 177.300 0.049 0.000 1.195 131 P CA -0.383 62.766 63.100 0.080 0.000 0.762 131 P CB 0.191 31.962 31.700 0.118 0.000 0.799 132 P HA 0.312 nan 4.420 nan 0.000 0.274 132 P C -1.068 176.254 177.300 0.036 0.000 1.237 132 P CA -0.075 62.993 63.100 -0.054 0.000 0.793 132 P CB 0.915 32.571 31.700 -0.073 0.000 0.977 133 A N 1.985 124.841 122.820 0.061 0.000 2.572 133 A HA 0.550 4.870 4.320 -0.000 0.000 0.295 133 A C -0.993 176.620 177.584 0.050 0.000 1.072 133 A CA -0.801 51.275 52.037 0.065 0.000 0.691 133 A CB 0.953 20.011 19.000 0.097 0.000 1.291 133 A HN 0.577 nan 8.150 nan 0.000 0.404 134 N N 0.292 119.013 118.700 0.034 0.000 2.443 134 N HA 0.580 5.320 4.740 -0.000 0.000 0.295 134 N C -0.090 175.436 175.510 0.027 0.000 1.076 134 N CA -0.325 52.740 53.050 0.026 0.000 0.919 134 N CB 1.866 40.362 38.487 0.015 0.000 1.176 134 N HN 0.906 nan 8.380 nan 0.000 0.487 135 A N 0.812 123.650 122.820 0.029 0.000 2.371 135 A HA 0.145 4.465 4.320 -0.000 0.000 0.257 135 A C 0.277 177.872 177.584 0.019 0.000 1.089 135 A CA -0.300 51.754 52.037 0.027 0.000 0.794 135 A CB 0.324 19.347 19.000 0.038 0.000 1.029 135 A HN 0.772 nan 8.150 nan 0.000 0.488 136 D N -0.003 120.404 120.400 0.012 0.000 2.355 136 D HA 0.070 4.710 4.640 -0.000 0.000 0.206 136 D C 0.578 176.886 176.300 0.014 0.000 1.010 136 D CA 0.749 54.754 54.000 0.007 0.000 0.875 136 D CB 0.449 41.246 40.800 -0.005 0.000 0.966 136 D HN 0.585 nan 8.370 nan 0.000 0.512 137 R N 0.877 121.392 120.500 0.024 0.000 2.548 137 R HA 0.288 4.628 4.340 -0.000 0.000 0.280 137 R C -1.649 174.689 176.300 0.062 0.000 1.061 137 R CA -0.538 55.585 56.100 0.038 0.000 0.915 137 R CB 1.674 31.994 30.300 0.033 0.000 1.210 137 R HN -0.237 nan 8.270 nan 0.000 0.442 138 I N 5.863 126.473 120.570 0.067 0.000 2.331 138 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 138 I C 0.406 176.595 176.117 0.119 0.000 0.998 138 I CA -0.613 60.740 61.300 0.088 0.000 1.267 138 I CB 1.363 39.405 38.000 0.069 0.000 1.386 138 I HN 0.442 nan 8.210 nan 0.000 0.476 139 V N 5.118 125.137 119.914 0.175 0.000 2.630 139 V HA 0.637 4.757 4.120 -0.000 0.000 0.305 139 V C 0.021 176.274 176.094 0.264 0.000 1.046 139 V CA -0.843 61.584 62.300 0.212 0.000 0.934 139 V CB 2.198 34.201 31.823 0.300 0.000 1.003 139 V HN 0.552 nan 8.190 nan 0.000 0.451 140 M N 2.094 121.773 119.600 0.132 0.000 2.573 140 M HA 0.455 4.935 4.480 -0.000 0.000 0.309 140 M C -0.321 175.730 176.300 -0.415 0.000 1.202 140 M CA -0.437 54.855 55.300 -0.013 0.000 0.975 140 M CB 1.169 33.734 32.600 -0.058 0.000 1.600 140 M HN 0.962 nan 8.290 nan 0.000 0.479 141 D N 0.487 120.245 120.400 -1.071 0.000 2.450 141 D HA 0.339 4.979 4.640 -0.000 0.000 0.247 141 D C 1.105 177.045 176.300 -0.601 0.000 1.162 141 D CA 1.785 54.941 54.000 -1.406 0.000 0.879 141 D CB 0.443 40.395 40.800 -1.413 0.000 1.163 141 D HN 0.806 nan 8.370 nan 0.000 0.472 142 G N 3.240 111.745 108.800 -0.491 0.000 2.175 142 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 142 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 142 G C 0.407 175.184 174.900 -0.204 0.000 0.982 142 G CA 0.319 45.216 45.100 -0.338 0.000 0.641 142 G HN 0.645 nan 8.290 nan 0.000 0.527 143 E N 0.442 120.546 120.200 -0.159 0.000 2.383 143 E HA 0.480 4.830 4.350 -0.000 0.000 0.264 143 E C 0.776 177.415 176.600 0.064 0.000 1.050 143 E CA -0.056 56.327 56.400 -0.029 0.000 0.896 143 E CB 1.091 30.801 29.700 0.017 0.000 0.982 143 E HN 0.907 nan 8.360 nan 0.000 0.424 144 V N 2.333 122.308 119.914 0.100 0.000 2.667 144 V HA 0.649 4.769 4.120 -0.000 0.000 0.308 144 V C -0.361 175.852 176.094 0.199 0.000 1.048 144 V CA -0.732 61.676 62.300 0.179 0.000 0.928 144 V CB 1.374 33.275 31.823 0.129 0.000 1.004 144 V HN 0.609 nan 8.190 nan 0.000 0.444 145 I N 2.674 123.406 120.570 0.269 0.000 2.498 145 I HA 0.513 4.683 4.170 -0.000 0.000 0.290 145 I C -0.307 175.952 176.117 0.237 0.000 1.032 145 I CA -0.313 61.107 61.300 0.199 0.000 1.073 145 I CB 2.470 40.552 38.000 0.137 0.000 1.251 145 I HN 0.706 nan 8.210 nan 0.000 0.426 146 T N 5.466 120.112 114.554 0.152 0.000 2.786 146 T HA 0.541 4.891 4.350 -0.000 0.000 0.283 146 T C -0.408 174.357 174.700 0.109 0.000 0.992 146 T CA -0.470 61.711 62.100 0.135 0.000 0.954 146 T CB 1.655 70.569 68.868 0.077 0.000 0.934 146 T HN 0.193 nan 8.240 nan 0.000 0.440 147 V N 2.120 122.119 119.914 0.142 0.000 2.487 147 V HA 0.621 4.741 4.120 -0.000 0.000 0.298 147 V C 1.090 177.209 176.094 0.042 0.000 1.028 147 V CA -0.924 61.422 62.300 0.077 0.000 0.860 147 V CB 1.454 33.320 31.823 0.072 0.000 0.991 147 V HN 1.137 nan 8.190 nan 0.000 0.427 148 G N 3.311 112.114 108.800 0.005 0.000 2.410 148 G HA2 0.053 4.013 3.960 -0.000 0.000 0.286 148 G HA3 0.053 4.013 3.960 -0.000 0.000 0.286 148 G C 1.307 176.196 174.900 -0.018 0.000 0.884 148 G CA 1.152 46.242 45.100 -0.016 0.000 1.130 148 G HN 2.352 nan 8.290 nan 0.000 0.492 149 G N -1.355 107.444 108.800 -0.001 0.000 2.199 149 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.254 149 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.254 149 G C 0.485 175.375 174.900 -0.015 0.000 0.982 149 G CA 0.286 45.385 45.100 -0.002 0.000 0.632 149 G HN 1.170 nan 8.290 nan 0.000 0.529 150 I N 1.864 122.410 120.570 -0.040 0.000 2.352 150 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 150 I C 0.452 176.440 176.117 -0.215 0.000 1.036 150 I CA -0.698 60.512 61.300 -0.150 0.000 1.336 150 I CB 1.513 39.370 38.000 -0.239 0.000 1.407 150 I HN -0.129 nan 8.210 nan 0.000 0.497 151 V N 7.529 127.332 119.914 -0.184 0.000 2.364 151 V HA 0.273 4.393 4.120 -0.000 0.000 0.272 151 V C -0.229 175.803 176.094 -0.103 0.000 1.036 151 V CA -0.361 61.904 62.300 -0.057 0.000 0.880 151 V CB 0.486 32.329 31.823 0.033 0.000 0.991 151 V HN 0.351 nan 8.190 nan 0.000 0.460 152 F N 2.394 122.459 119.950 0.192 0.000 2.415 152 F HA 0.553 5.080 4.527 -0.000 0.000 0.348 152 F C 0.823 176.890 175.800 0.445 0.000 1.119 152 F CA -0.296 57.904 58.000 0.333 0.000 1.069 152 F CB 1.708 40.772 39.000 0.106 0.000 1.124 152 F HN 0.341 nan 8.300 nan 0.000 0.472 153 T N 2.702 117.645 114.554 0.649 0.000 2.807 153 T HA 0.659 5.009 4.350 -0.000 0.000 0.279 153 T C -0.300 174.508 174.700 0.180 0.000 0.993 153 T CA -0.683 61.617 62.100 0.334 0.000 0.970 153 T CB 1.475 70.419 68.868 0.127 0.000 0.950 153 T HN 0.682 nan 8.240 nan 0.000 0.441 154 A N 3.316 125.998 122.820 -0.229 0.000 2.328 154 A HA 0.521 4.841 4.320 -0.000 0.000 0.284 154 A C -0.261 177.012 177.584 -0.520 0.000 1.160 154 A CA -0.515 51.108 52.037 -0.689 0.000 0.818 154 A CB 0.145 18.778 19.000 -0.612 0.000 1.087 154 A HN 0.952 nan 8.150 nan 0.000 0.504 155 H N 3.020 121.952 119.070 -0.230 0.000 2.860 155 H HA 0.263 4.819 4.556 -0.000 0.000 0.312 155 H C -1.193 174.160 175.328 0.042 0.000 0.995 155 H CA -0.533 55.461 56.048 -0.091 0.000 1.311 155 H CB 0.749 30.481 29.762 -0.051 0.000 1.478 155 H HN 0.523 nan 8.280 nan 0.000 0.508 156 F N 3.958 123.846 119.950 -0.103 0.000 2.529 156 F HA 0.071 4.598 4.527 -0.000 0.000 0.365 156 F C 1.288 177.037 175.800 -0.085 0.000 1.102 156 F CA -0.627 57.307 58.000 -0.110 0.000 1.271 156 F CB 0.447 39.390 39.000 -0.096 0.000 1.120 156 F HN 0.521 nan 8.300 nan 0.000 0.579 157 M N 2.016 121.647 119.600 0.052 0.000 3.269 157 M HA 0.628 5.108 4.480 -0.000 0.000 0.340 157 M C -0.431 175.782 176.300 -0.146 0.000 1.662 157 M CA -0.665 54.603 55.300 -0.054 0.000 0.547 157 M CB 0.630 33.192 32.600 -0.062 0.000 1.449 157 M HN 0.359 nan 8.290 nan 0.000 0.459 158 A N 0.682 123.434 122.820 -0.113 0.000 2.561 158 A HA 0.585 4.905 4.320 -0.000 0.000 0.234 158 A C 1.122 178.536 177.584 -0.283 0.000 1.055 158 A CA 1.302 53.268 52.037 -0.118 0.000 0.756 158 A CB -0.236 18.764 19.000 0.000 0.000 0.986 158 A HN 1.250 nan 8.150 nan 0.000 0.505 159 G N 0.401 109.031 108.800 -0.283 0.000 4.399 159 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.158 159 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.158 159 G C 0.982 175.704 174.900 -0.296 0.000 1.911 159 G CA 0.878 45.527 45.100 -0.751 0.000 0.926 159 G HN 1.010 nan 8.290 nan 0.000 0.292 160 H N 1.904 120.760 119.070 -0.358 0.000 2.319 160 H HA 0.135 4.691 4.556 -0.000 0.000 0.297 160 H C 1.458 176.853 175.328 0.113 0.000 1.097 160 H CA 2.970 59.047 56.048 0.047 0.000 1.285 160 H CB 0.043 29.720 29.762 -0.142 0.000 1.368 160 H HN 0.676 nan 8.280 nan 0.000 0.495 161 T N -4.809 109.737 114.554 -0.013 0.000 2.896 161 T HA 0.281 4.630 4.350 -0.000 0.000 0.297 161 T C -2.137 172.558 174.700 -0.007 0.000 1.108 161 T CA -1.847 60.237 62.100 -0.026 0.000 1.004 161 T CB 2.146 70.947 68.868 -0.112 0.000 1.159 161 T HN -0.194 nan 8.240 nan 0.000 0.499 162 P HA 0.016 nan 4.420 nan 0.000 0.216 162 P C 1.443 178.644 177.300 -0.166 0.000 1.150 162 P CA 1.404 64.417 63.100 -0.146 0.000 0.843 162 P CB -0.216 31.321 31.700 -0.272 0.000 0.787 163 G N -1.675 107.022 108.800 -0.172 0.000 3.233 163 G HA2 0.019 3.979 3.960 -0.000 0.000 0.227 163 G HA3 0.019 3.979 3.960 -0.000 0.000 0.227 163 G C 0.217 174.976 174.900 -0.235 0.000 1.175 163 G CA -0.037 44.909 45.100 -0.257 0.000 0.781 163 G HN 0.143 nan 8.290 nan 0.000 0.542 164 S N 0.807 116.418 115.700 -0.148 0.000 2.563 164 S HA 0.314 4.784 4.470 -0.000 0.000 0.294 164 S C 0.226 174.737 174.600 -0.147 0.000 1.279 164 S CA 0.472 58.614 58.200 -0.097 0.000 1.069 164 S CB 0.698 63.836 63.200 -0.103 0.000 0.828 164 S HN 0.252 nan 8.310 nan 0.000 0.497 165 T N 2.614 117.105 114.554 -0.104 0.000 2.886 165 T HA 0.615 4.964 4.350 -0.000 0.000 0.292 165 T C -0.414 174.210 174.700 -0.126 0.000 1.012 165 T CA -0.545 61.459 62.100 -0.161 0.000 0.982 165 T CB 1.670 70.363 68.868 -0.291 0.000 1.018 165 T HN 0.658 nan 8.240 nan 0.000 0.451 166 A N 2.451 125.215 122.820 -0.092 0.000 2.290 166 A HA 0.702 5.022 4.320 -0.000 0.000 0.310 166 A C -1.267 176.341 177.584 0.040 0.000 1.202 166 A CA -0.686 51.353 52.037 0.003 0.000 0.837 166 A CB 0.390 19.398 19.000 0.014 0.000 1.139 166 A HN 0.854 nan 8.150 nan 0.000 0.509 167 W N 1.311 122.838 121.300 0.378 0.000 2.478 167 W HA 0.543 5.202 4.660 -0.000 0.000 0.318 167 W C 0.339 177.239 176.519 0.635 0.000 1.062 167 W CA -0.076 57.606 57.345 0.561 0.000 1.210 167 W CB 2.276 32.096 29.460 0.600 0.000 1.325 167 W HN 0.786 nan 8.180 nan 0.000 0.496 168 T N 0.248 115.324 114.554 0.871 0.000 2.863 168 T HA 0.819 5.169 4.350 -0.000 0.000 0.285 168 T C -1.152 173.957 174.700 0.683 0.000 1.009 168 T CA -0.736 61.691 62.100 0.545 0.000 0.989 168 T CB 1.322 70.367 68.868 0.294 0.000 1.004 168 T HN 0.600 nan 8.240 nan 0.000 0.455 169 W N -0.152 121.224 121.300 0.128 0.000 3.066 169 W HA 0.653 5.313 4.660 -0.000 0.000 0.330 169 W C -1.766 174.725 176.519 -0.046 0.000 1.253 169 W CA -1.141 56.163 57.345 -0.070 0.000 1.187 169 W CB 0.613 29.829 29.460 -0.407 0.000 1.434 169 W HN 0.633 nan 8.180 nan 0.000 0.572 170 T N 2.615 117.210 114.554 0.067 0.000 2.770 170 T HA 0.242 4.591 4.350 -0.000 0.000 0.283 170 T C -0.946 173.800 174.700 0.077 0.000 0.988 170 T CA -0.178 61.918 62.100 -0.006 0.000 0.957 170 T CB 1.214 70.088 68.868 0.010 0.000 0.930 170 T HN 0.481 nan 8.240 nan 0.000 0.443 171 D N 1.512 121.937 120.400 0.042 0.000 2.589 171 D HA 0.626 5.266 4.640 -0.000 0.000 0.268 171 D C -0.029 176.287 176.300 0.026 0.000 1.182 171 D CA -0.222 53.842 54.000 0.107 0.000 1.087 171 D CB 1.779 42.661 40.800 0.137 0.000 1.186 171 D HN 0.580 nan 8.370 nan 0.000 0.620 172 T N -2.016 112.533 114.554 -0.008 0.000 2.903 172 T HA 0.774 5.123 4.350 -0.000 0.000 0.299 172 T C -0.612 174.044 174.700 -0.073 0.000 1.093 172 T CA -0.936 61.141 62.100 -0.038 0.000 1.002 172 T CB 2.385 71.234 68.868 -0.031 0.000 1.127 172 T HN 0.491 nan 8.240 nan 0.000 0.488 173 R N 0.996 121.460 120.500 -0.060 0.000 2.604 173 R HA 0.411 4.751 4.340 -0.000 0.000 0.261 173 R C -0.925 175.345 176.300 -0.049 0.000 1.080 173 R CA -0.524 55.535 56.100 -0.068 0.000 0.917 173 R CB 0.874 31.134 30.300 -0.067 0.000 1.252 173 R HN 0.757 nan 8.270 nan 0.000 0.456 174 N N 2.274 120.945 118.700 -0.048 0.000 2.698 174 N HA -0.242 4.498 4.740 -0.000 0.000 0.258 174 N C 0.670 176.163 175.510 -0.027 0.000 0.978 174 N CA 1.953 54.982 53.050 -0.035 0.000 0.777 174 N CB -0.999 37.469 38.487 -0.031 0.000 0.907 174 N HN 1.048 nan 8.380 nan 0.000 0.543 175 G N -2.076 106.708 108.800 -0.027 0.000 2.267 175 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.257 175 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.257 175 G C 0.155 175.046 174.900 -0.016 0.000 0.998 175 G CA 0.965 46.054 45.100 -0.018 0.000 0.620 175 G HN 0.452 nan 8.290 nan 0.000 0.529 176 K N 1.081 121.468 120.400 -0.021 0.000 2.221 176 K HA 0.550 4.870 4.320 -0.000 0.000 0.243 176 K C -2.529 174.059 176.600 -0.020 0.000 0.968 176 K CA -1.999 54.278 56.287 -0.017 0.000 0.846 176 K CB 2.183 34.672 32.500 -0.018 0.000 1.141 176 K HN 0.103 nan 8.250 nan 0.000 0.434 177 P HA 0.143 nan 4.420 nan 0.000 0.275 177 P C -0.626 176.657 177.300 -0.029 0.000 1.228 177 P CA -0.351 62.740 63.100 -0.015 0.000 0.786 177 P CB 0.688 32.383 31.700 -0.007 0.000 0.927 178 V N 4.481 124.370 119.914 -0.041 0.000 2.409 178 V HA 0.305 4.425 4.120 -0.000 0.000 0.290 178 V C 0.609 176.640 176.094 -0.104 0.000 1.017 178 V CA -0.664 61.598 62.300 -0.064 0.000 0.841 178 V CB 1.221 33.004 31.823 -0.066 0.000 1.003 178 V HN 0.421 nan 8.190 nan 0.000 0.426 179 R N 5.051 125.490 120.500 -0.102 0.000 2.272 179 R HA 0.487 4.827 4.340 -0.000 0.000 0.334 179 R C -0.550 175.622 176.300 -0.214 0.000 1.117 179 R CA -0.077 55.941 56.100 -0.136 0.000 0.966 179 R CB 0.438 30.693 30.300 -0.074 0.000 1.049 179 R HN 0.605 nan 8.270 nan 0.000 0.477 180 I N 2.064 122.383 120.570 -0.420 0.000 2.395 180 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 180 I C 0.350 176.147 176.117 -0.534 0.000 1.023 180 I CA -0.359 60.597 61.300 -0.574 0.000 1.350 180 I CB 1.583 38.952 38.000 -1.051 0.000 1.409 180 I HN 0.544 nan 8.210 nan 0.000 0.507 181 A N 6.499 129.152 122.820 -0.278 0.000 2.285 181 A HA 0.365 4.685 4.320 -0.000 0.000 0.310 181 A C -1.104 176.500 177.584 0.032 0.000 1.266 181 A CA -0.362 51.612 52.037 -0.105 0.000 0.832 181 A CB 0.334 19.296 19.000 -0.063 0.000 1.163 181 A HN 0.588 nan 8.150 nan 0.000 0.499 182 Y N 3.268 123.587 120.300 0.032 0.000 2.676 182 Y HA 0.527 5.077 4.550 -0.000 0.000 0.338 182 Y C 0.348 176.352 175.900 0.172 0.000 1.057 182 Y CA -1.303 56.892 58.100 0.158 0.000 1.314 182 Y CB 0.110 38.828 38.460 0.430 0.000 1.164 182 Y HN 0.775 nan 8.280 nan 0.000 0.509 183 A N 4.544 127.337 122.820 -0.044 0.000 2.309 183 A HA 0.364 4.684 4.320 -0.000 0.000 0.298 183 A C -0.133 177.352 177.584 -0.164 0.000 1.165 183 A CA -0.656 51.356 52.037 -0.042 0.000 0.821 183 A CB 0.289 19.353 19.000 0.107 0.000 1.102 183 A HN 0.703 nan 8.150 nan 0.000 0.500 184 D N 1.108 121.445 120.400 -0.105 0.000 2.371 184 D HA 0.295 4.935 4.640 -0.000 0.000 0.242 184 D C 0.411 176.714 176.300 0.004 0.000 1.218 184 D CA 0.279 54.206 54.000 -0.123 0.000 0.945 184 D CB 0.676 41.435 40.800 -0.068 0.000 1.137 184 D HN 0.420 nan 8.370 nan 0.000 0.464 185 S N 0.358 116.006 115.700 -0.087 0.000 2.558 185 S HA 0.088 4.558 4.470 -0.000 0.000 0.288 185 S C 0.791 175.371 174.600 -0.034 0.000 1.318 185 S CA -0.127 58.019 58.200 -0.091 0.000 1.056 185 S CB 0.346 63.216 63.200 -0.551 0.000 0.853 185 S HN 0.381 nan 8.310 nan 0.000 0.505 186 L N 1.742 123.029 121.223 0.108 0.000 3.122 186 L HA 0.153 4.493 4.340 -0.000 0.000 0.274 186 L C 0.797 177.889 176.870 0.370 0.000 1.222 186 L CA -0.192 54.758 54.840 0.184 0.000 1.028 186 L CB 0.167 42.278 42.059 0.086 0.000 1.386 186 L HN 0.671 nan 8.230 nan 0.000 0.578 187 S N 0.135 116.008 115.700 0.288 0.000 2.624 187 S HA 0.634 5.104 4.470 -0.000 0.000 0.263 187 S C 0.316 175.070 174.600 0.258 0.000 1.287 187 S CA -0.102 58.254 58.200 0.261 0.000 0.990 187 S CB 1.961 65.273 63.200 0.186 0.000 0.950 187 S HN 0.154 nan 8.310 nan 0.000 0.561 188 A N 1.350 124.101 122.820 -0.115 0.000 3.370 188 A HA 0.483 4.803 4.320 -0.000 0.000 0.295 188 A C -2.863 174.238 177.584 -0.806 0.000 1.030 188 A CA -1.328 50.234 52.037 -0.792 0.000 0.883 188 A CB 0.324 19.070 19.000 -0.423 0.000 1.191 188 A HN 0.653 nan 8.150 nan 0.000 0.507 189 P HA 0.247 nan 4.420 nan 0.000 0.269 189 P C 1.022 178.381 177.300 0.098 0.000 1.263 189 P CA 1.645 64.695 63.100 -0.084 0.000 0.813 189 P CB 0.450 32.243 31.700 0.155 0.000 0.868 190 G N 2.794 111.646 108.800 0.087 0.000 2.155 190 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 190 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 190 G C -0.106 174.963 174.900 0.281 0.000 0.983 190 G CA -0.281 44.929 45.100 0.185 0.000 0.676 190 G HN 0.393 nan 8.290 nan 0.000 0.528 191 Y N 0.578 120.849 120.300 -0.048 0.000 2.425 191 Y HA 0.389 4.939 4.550 -0.001 0.000 0.331 191 Y C 1.050 176.929 175.900 -0.036 0.000 1.157 191 Y CA -1.272 56.755 58.100 -0.122 0.000 1.372 191 Y CB 0.633 38.849 38.460 -0.406 0.000 1.253 191 Y HN 0.341 nan 8.280 nan 0.000 0.536 192 Q N 3.663 123.583 119.800 0.199 0.000 2.281 192 Q HA 0.139 4.479 4.340 -0.000 0.000 0.267 192 Q C 0.083 176.145 176.000 0.102 0.000 1.053 192 Q CA 0.019 55.888 55.803 0.110 0.000 0.905 192 Q CB 0.378 29.173 28.738 0.094 0.000 1.195 192 Q HN 0.875 nan 8.270 nan 0.000 0.398 193 L N 2.657 123.888 121.223 0.013 0.000 2.145 193 L HA 0.034 4.373 4.340 -0.000 0.000 0.201 193 L C 0.559 177.431 176.870 0.004 0.000 1.075 193 L CA 0.620 55.446 54.840 -0.023 0.000 0.773 193 L CB 0.045 41.978 42.059 -0.209 0.000 0.936 193 L HN 0.613 nan 8.230 nan 0.000 0.451 194 Q N 0.030 119.824 119.800 -0.009 0.000 2.241 194 Q HA 0.392 4.732 4.340 -0.000 0.000 0.254 194 Q C 0.656 176.667 176.000 0.020 0.000 0.917 194 Q CA 0.115 55.923 55.803 0.008 0.000 0.919 194 Q CB 1.383 30.117 28.738 -0.006 0.000 1.237 194 Q HN 0.326 nan 8.270 nan 0.000 0.434 195 G N 2.605 111.422 108.800 0.028 0.000 2.341 195 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.292 195 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.292 195 G C -0.124 174.788 174.900 0.021 0.000 1.021 195 G CA 0.173 45.287 45.100 0.023 0.000 0.905 195 G HN 0.624 nan 8.290 nan 0.000 0.508 196 N N 0.595 119.314 118.700 0.032 0.000 2.405 196 N HA 0.225 4.965 4.740 -0.000 0.000 0.260 196 N C -0.335 175.185 175.510 0.015 0.000 1.152 196 N CA -1.654 51.416 53.050 0.032 0.000 0.948 196 N CB 1.326 39.854 38.487 0.068 0.000 1.111 196 N HN 0.104 nan 8.380 nan 0.000 0.485 197 P HA -0.071 nan 4.420 nan 0.000 0.220 197 P C 0.790 178.068 177.300 -0.036 0.000 1.148 197 P CA 0.943 64.030 63.100 -0.022 0.000 0.803 197 P CB 0.463 32.148 31.700 -0.024 0.000 0.782 198 R N -2.106 118.366 120.500 -0.046 0.000 2.275 198 R HA 0.054 4.394 4.340 -0.000 0.000 0.199 198 R C 0.283 176.557 176.300 -0.042 0.000 0.989 198 R CA 0.449 56.500 56.100 -0.082 0.000 1.016 198 R CB -0.493 29.717 30.300 -0.149 0.000 0.918 198 R HN 0.253 nan 8.270 nan 0.000 0.473 199 Y N 0.387 120.613 120.300 -0.123 0.000 2.516 199 Y HA 0.325 4.875 4.550 -0.000 0.000 0.329 199 Y C -2.227 173.632 175.900 -0.068 0.000 1.095 199 Y CA -3.562 54.487 58.100 -0.084 0.000 1.213 199 Y CB 1.251 39.686 38.460 -0.042 0.000 1.109 199 Y HN -0.122 nan 8.280 nan 0.000 0.630 200 P HA -0.123 nan 4.420 nan 0.000 0.218 200 P C 0.624 177.889 177.300 -0.058 0.000 1.148 200 P CA 1.781 64.826 63.100 -0.092 0.000 0.822 200 P CB 0.272 31.792 31.700 -0.300 0.000 0.784 201 H N -1.627 117.574 119.070 0.219 0.000 2.524 201 H HA 0.212 4.768 4.556 -0.000 0.000 0.299 201 H C 1.635 176.988 175.328 0.042 0.000 1.074 201 H CA -0.430 55.704 56.048 0.143 0.000 1.115 201 H CB -0.763 29.088 29.762 0.149 0.000 1.522 201 H HN 0.122 nan 8.280 nan 0.000 0.543 202 L N 0.125 121.273 121.223 -0.124 0.000 2.013 202 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 202 L C 1.860 178.704 176.870 -0.044 0.000 1.073 202 L CA 1.490 55.977 54.840 -0.588 0.000 0.753 202 L CB -0.182 41.549 42.059 -0.547 0.000 0.890 202 L HN 0.195 nan 8.230 nan 0.000 0.432 203 I N -0.340 120.281 120.570 0.086 0.000 2.202 203 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 203 I C 2.561 178.716 176.117 0.064 0.000 1.091 203 I CA 1.705 63.111 61.300 0.178 0.000 1.368 203 I CB -0.396 37.727 38.000 0.205 0.000 1.058 203 I HN 0.413 nan 8.210 nan 0.000 0.410 204 E N 1.018 121.253 120.200 0.058 0.000 2.110 204 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 204 E C 1.615 178.189 176.600 -0.043 0.000 0.988 204 E CA 1.612 58.018 56.400 0.009 0.000 0.804 204 E CB 0.093 29.802 29.700 0.015 0.000 0.745 204 E HN 0.395 nan 8.360 nan 0.000 0.458 205 D N -0.360 120.028 120.400 -0.020 0.000 2.097 205 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 205 D C 1.678 177.813 176.300 -0.276 0.000 0.989 205 D CA 1.041 54.993 54.000 -0.080 0.000 0.827 205 D CB -0.552 40.261 40.800 0.022 0.000 0.966 205 D HN 0.289 nan 8.370 nan 0.000 0.456 206 Y N 1.345 121.367 120.300 -0.464 0.000 2.114 206 Y HA -0.210 4.340 4.550 -0.000 0.000 0.282 206 Y C 2.587 177.706 175.900 -1.302 0.000 1.165 206 Y CA 1.541 59.073 58.100 -0.947 0.000 1.148 206 Y CB -0.033 37.680 38.460 -1.244 0.000 0.972 206 Y HN -0.066 nan 8.280 nan 0.000 0.504 207 R N -0.397 119.749 120.500 -0.591 0.000 2.081 207 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 207 R C 2.349 178.515 176.300 -0.224 0.000 1.131 207 R CA 1.594 57.505 56.100 -0.315 0.000 0.960 207 R CB -0.449 29.820 30.300 -0.050 0.000 0.856 207 R HN 0.316 nan 8.270 nan 0.000 0.436 208 R N 0.686 121.066 120.500 -0.200 0.000 2.120 208 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 208 R C 2.035 178.241 176.300 -0.158 0.000 1.123 208 R CA 1.733 57.757 56.100 -0.127 0.000 0.975 208 R CB -0.004 30.242 30.300 -0.088 0.000 0.866 208 R HN 0.052 nan 8.270 nan 0.000 0.446 209 S N 0.179 115.695 115.700 -0.306 0.000 2.387 209 S HA -0.054 4.416 4.470 -0.000 0.000 0.226 209 S C 1.403 175.899 174.600 -0.174 0.000 1.026 209 S CA 0.948 58.982 58.200 -0.277 0.000 0.972 209 S CB -0.237 62.717 63.200 -0.410 0.000 0.814 209 S HN 0.242 nan 8.310 nan 0.000 0.477 210 F N 2.240 122.119 119.950 -0.120 0.000 2.095 210 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 210 F C 2.625 178.378 175.800 -0.079 0.000 1.104 210 F CA 0.435 58.365 58.000 -0.118 0.000 1.232 210 F CB -1.428 37.499 39.000 -0.121 0.000 0.987 210 F HN 0.197 nan 8.300 nan 0.000 0.475 211 A N -0.542 122.342 122.820 0.106 0.000 1.930 211 A HA -0.144 4.175 4.320 -0.000 0.000 0.217 211 A C 2.270 179.871 177.584 0.029 0.000 1.175 211 A CA 2.119 54.190 52.037 0.055 0.000 0.627 211 A CB -1.309 17.710 19.000 0.033 0.000 0.815 211 A HN 0.372 nan 8.150 nan 0.000 0.443 212 T N -0.384 114.177 114.554 0.010 0.000 2.746 212 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 212 T C 1.872 176.574 174.700 0.004 0.000 1.039 212 T CA 1.643 63.747 62.100 0.008 0.000 1.142 212 T CB -0.357 68.513 68.868 0.003 0.000 0.866 212 T HN 0.152 nan 8.240 nan 0.000 0.444 213 V N 1.382 121.308 119.914 0.020 0.000 2.358 213 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 213 V C 2.593 178.712 176.094 0.042 0.000 1.047 213 V CA 1.583 63.906 62.300 0.039 0.000 1.035 213 V CB -0.597 31.273 31.823 0.078 0.000 0.658 213 V HN 0.361 nan 8.190 nan 0.000 0.452 214 R N 0.570 121.095 120.500 0.041 0.000 2.105 214 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 214 R C 1.935 178.246 176.300 0.017 0.000 1.135 214 R CA 1.822 57.941 56.100 0.033 0.000 0.967 214 R CB -0.306 30.012 30.300 0.029 0.000 0.861 214 R HN 0.491 nan 8.270 nan 0.000 0.442 215 A N 0.610 123.434 122.820 0.008 0.000 2.275 215 A HA 0.223 4.542 4.320 -0.000 0.000 0.212 215 A C 0.701 178.273 177.584 -0.020 0.000 1.201 215 A CA -0.272 51.766 52.037 0.001 0.000 0.843 215 A CB -0.007 18.999 19.000 0.009 0.000 0.873 215 A HN 0.196 nan 8.150 nan 0.000 0.492 216 L N 1.454 122.645 121.223 -0.054 0.000 2.483 216 L HA 0.156 4.496 4.340 -0.000 0.000 0.276 216 L C -1.868 174.958 176.870 -0.073 0.000 1.213 216 L CA -1.472 53.293 54.840 -0.126 0.000 0.843 216 L CB 0.081 42.030 42.059 -0.184 0.000 1.107 216 L HN 0.149 nan 8.230 nan 0.000 0.487 217 P HA -0.009 nan 4.420 nan 0.000 0.270 217 P C -0.636 176.629 177.300 -0.058 0.000 1.242 217 P CA -0.115 62.963 63.100 -0.037 0.000 0.768 217 P CB 0.578 32.275 31.700 -0.005 0.000 0.820 218 c N 4.476 123.049 118.600 -0.045 0.000 3.392 218 c HA 0.138 4.708 4.570 -0.000 0.000 0.217 218 c C 1.175 175.246 174.090 -0.031 0.000 1.222 218 c CA -0.451 55.851 56.329 -0.044 0.000 1.200 218 c CB -0.788 41.709 42.510 -0.022 0.000 1.818 218 c HN 0.517 nan 8.230 nan 0.000 0.586 219 D N 0.797 121.171 120.400 -0.044 0.000 2.149 219 D HA 0.034 4.674 4.640 -0.000 0.000 0.201 219 D C 0.690 176.979 176.300 -0.018 0.000 0.972 219 D CA 1.483 55.463 54.000 -0.033 0.000 0.835 219 D CB 0.457 41.231 40.800 -0.044 0.000 0.966 219 D HN 0.417 nan 8.370 nan 0.000 0.476 220 V N 1.478 121.378 119.914 -0.024 0.000 2.577 220 V HA 0.262 4.382 4.120 -0.000 0.000 0.303 220 V C -0.591 175.525 176.094 0.037 0.000 1.042 220 V CA -1.009 61.317 62.300 0.042 0.000 0.872 220 V CB 2.510 34.377 31.823 0.073 0.000 0.998 220 V HN -0.077 nan 8.190 nan 0.000 0.423 221 L N 6.394 127.688 121.223 0.118 0.000 2.289 221 L HA 0.764 5.104 4.340 -0.000 0.000 0.285 221 L C -0.895 176.085 176.870 0.184 0.000 1.049 221 L CA 0.300 55.196 54.840 0.095 0.000 0.804 221 L CB 1.154 43.248 42.059 0.058 0.000 1.195 221 L HN 0.573 nan 8.230 nan 0.000 0.428 222 L N 3.653 124.913 121.223 0.062 0.000 2.354 222 L HA 0.825 5.165 4.340 -0.000 0.000 0.264 222 L C -0.329 176.594 176.870 0.089 0.000 1.008 222 L CA -0.440 54.387 54.840 -0.021 0.000 0.819 222 L CB 2.505 44.502 42.059 -0.104 0.000 1.339 222 L HN 0.769 nan 8.230 nan 0.000 0.420 223 T N -2.593 111.982 114.554 0.034 0.000 2.903 223 T HA 0.451 4.800 4.350 -0.000 0.000 0.299 223 T C -2.487 172.274 174.700 0.102 0.000 1.093 223 T CA -1.916 60.156 62.100 -0.047 0.000 1.002 223 T CB 2.122 70.852 68.868 -0.229 0.000 1.127 223 T HN 0.188 nan 8.240 nan 0.000 0.488 224 P HA -0.107 nan 4.420 nan 0.000 0.216 224 P C 0.258 177.493 177.300 -0.109 0.000 1.153 224 P CA 1.194 64.262 63.100 -0.054 0.000 0.858 224 P CB -0.051 31.348 31.700 -0.502 0.000 0.789 225 H N -1.054 118.020 119.070 0.008 0.000 2.690 225 H HA 0.133 4.688 4.556 -0.001 0.000 0.289 225 H C -1.394 173.887 175.328 -0.079 0.000 1.089 225 H CA -1.798 54.210 56.048 -0.067 0.000 1.299 225 H CB 0.997 30.716 29.762 -0.071 0.000 1.405 225 H HN 0.133 nan 8.280 nan 0.000 0.463 226 P HA -0.142 nan 4.420 nan 0.000 0.218 226 P C 1.677 178.945 177.300 -0.053 0.000 1.148 226 P CA 1.106 64.087 63.100 -0.198 0.000 0.822 226 P CB 0.074 31.335 31.700 -0.731 0.000 0.784 227 G N 0.736 109.528 108.800 -0.014 0.000 2.475 227 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 227 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 227 G C 1.796 176.733 174.900 0.060 0.000 1.125 227 G CA 1.023 46.144 45.100 0.035 0.000 0.755 227 G HN 0.388 nan 8.290 nan 0.000 0.565 228 A N 0.865 123.729 122.820 0.074 0.000 2.019 228 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 228 A C 2.456 180.064 177.584 0.040 0.000 1.164 228 A CA 2.154 54.256 52.037 0.107 0.000 0.644 228 A CB -0.324 18.773 19.000 0.163 0.000 0.805 228 A HN 0.751 nan 8.150 nan 0.000 0.449 229 S N -1.590 114.093 115.700 -0.027 0.000 2.572 229 S HA 0.186 4.656 4.470 -0.000 0.000 0.228 229 S C 0.378 175.027 174.600 0.082 0.000 0.963 229 S CA 0.203 58.393 58.200 -0.017 0.000 0.939 229 S CB -0.668 62.523 63.200 -0.015 0.000 0.804 229 S HN 0.628 nan 8.310 nan 0.000 0.480 230 N N -0.017 118.717 118.700 0.056 0.000 2.776 230 N HA -0.142 4.597 4.740 -0.000 0.000 0.250 230 N C -1.194 174.286 175.510 -0.050 0.000 1.112 230 N CA 0.468 53.517 53.050 -0.001 0.000 0.733 230 N CB -1.260 37.203 38.487 -0.040 0.000 1.097 230 N HN 0.588 nan 8.380 nan 0.000 0.558 231 W N 1.013 122.227 121.300 -0.143 0.000 2.251 231 W HA 0.287 4.947 4.660 -0.001 0.000 0.329 231 W C 0.662 177.040 176.519 -0.234 0.000 1.234 231 W CA 0.296 57.524 57.345 -0.196 0.000 1.228 231 W CB 0.567 29.835 29.460 -0.321 0.000 1.135 231 W HN -0.012 nan 8.180 nan 0.000 0.576 232 D N 2.036 122.482 120.400 0.077 0.000 2.375 232 D HA 0.097 4.737 4.640 -0.000 0.000 0.259 232 D C 0.166 176.591 176.300 0.207 0.000 1.235 232 D CA -0.526 53.511 54.000 0.063 0.000 0.924 232 D CB 0.194 41.016 40.800 0.038 0.000 1.143 232 D HN 0.218 nan 8.370 nan 0.000 0.529 233 Y N 1.659 122.090 120.300 0.218 0.000 2.333 233 Y HA 0.022 4.571 4.550 -0.001 0.000 0.290 233 Y C 2.330 178.315 175.900 0.142 0.000 1.144 233 Y CA 0.980 59.201 58.100 0.201 0.000 1.228 233 Y CB -0.565 37.979 38.460 0.140 0.000 0.985 233 Y HN 0.524 nan 8.280 nan 0.000 0.542 234 A N -0.441 122.531 122.820 0.253 0.000 2.206 234 A HA 0.251 4.570 4.320 -0.000 0.000 0.211 234 A C 2.161 179.824 177.584 0.131 0.000 1.158 234 A CA 0.860 52.997 52.037 0.167 0.000 0.761 234 A CB -0.731 18.346 19.000 0.128 0.000 0.801 234 A HN 0.266 nan 8.150 nan 0.000 0.473 235 A N -1.119 121.781 122.820 0.134 0.000 2.278 235 A HA 0.450 4.769 4.320 -0.000 0.000 0.212 235 A C 1.780 179.415 177.584 0.085 0.000 1.213 235 A CA 1.153 53.242 52.037 0.087 0.000 0.840 235 A CB -1.156 17.879 19.000 0.058 0.000 0.866 235 A HN 1.696 nan 8.150 nan 0.000 0.489 236 G N 0.032 108.901 108.800 0.115 0.000 2.665 236 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.326 236 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.326 236 G C 1.534 176.483 174.900 0.081 0.000 1.231 236 G CA 1.373 46.532 45.100 0.098 0.000 0.992 236 G HN 1.496 nan 8.290 nan 0.000 0.549 237 A N -0.273 122.575 122.820 0.047 0.000 2.121 237 A HA 0.195 4.515 4.320 -0.000 0.000 0.218 237 A C 2.243 179.826 177.584 -0.003 0.000 1.154 237 A CA 1.978 54.029 52.037 0.023 0.000 0.679 237 A CB -0.181 18.826 19.000 0.011 0.000 0.795 237 A HN 0.564 nan 8.150 nan 0.000 0.458 238 R N -0.883 119.613 120.500 -0.006 0.000 2.427 238 R HA 0.332 4.672 4.340 -0.000 0.000 0.262 238 R C 1.895 178.149 176.300 -0.077 0.000 0.943 238 R CA 0.417 56.486 56.100 -0.051 0.000 1.081 238 R CB -0.014 30.262 30.300 -0.041 0.000 1.166 238 R HN 0.448 nan 8.270 nan 0.000 0.534 239 A N 0.748 123.569 122.820 0.002 0.000 1.884 239 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 239 A C 2.018 179.425 177.584 -0.296 0.000 1.197 239 A CA 2.070 54.154 52.037 0.080 0.000 0.637 239 A CB -0.758 18.487 19.000 0.409 0.000 0.827 239 A HN 0.441 nan 8.150 nan 0.000 0.450 240 G N -1.907 106.458 108.800 -0.724 0.000 3.042 240 G HA2 0.349 4.308 3.960 -0.000 0.000 0.212 240 G HA3 0.349 4.308 3.960 -0.000 0.000 0.212 240 G C 1.300 175.694 174.900 -0.843 0.000 1.166 240 G CA 0.996 45.092 45.100 -1.675 0.000 0.767 240 G HN 0.740 nan 8.290 nan 0.000 0.546 241 A N 1.576 124.121 122.820 -0.459 0.000 1.902 241 A HA -0.021 4.298 4.320 -0.000 0.000 0.217 241 A C 2.090 179.515 177.584 -0.265 0.000 1.181 241 A CA 1.347 53.215 52.037 -0.282 0.000 0.623 241 A CB -0.180 18.715 19.000 -0.174 0.000 0.818 241 A HN 0.347 nan 8.150 nan 0.000 0.443 242 K N 0.061 120.294 120.400 -0.279 0.000 2.417 242 K HA 0.386 4.706 4.320 -0.000 0.000 0.196 242 K C 0.476 176.942 176.600 -0.223 0.000 1.023 242 K CA 0.185 56.352 56.287 -0.201 0.000 1.122 242 K CB -0.050 32.364 32.500 -0.143 0.000 0.850 242 K HN 0.422 nan 8.250 nan 0.000 0.521 243 A N 1.771 124.371 122.820 -0.367 0.000 2.540 243 A HA 0.082 4.402 4.320 -0.000 0.000 0.239 243 A C 0.352 177.867 177.584 -0.115 0.000 1.061 243 A CA -0.118 51.728 52.037 -0.318 0.000 0.758 243 A CB 0.010 18.709 19.000 -0.501 0.000 0.991 243 A HN 0.260 nan 8.150 nan 0.000 0.502 244 L N 1.780 122.985 121.223 -0.031 0.000 2.473 244 L HA 0.222 4.561 4.340 -0.000 0.000 0.268 244 L C 1.503 178.392 176.870 0.033 0.000 1.215 244 L CA -0.154 54.696 54.840 0.016 0.000 0.823 244 L CB 0.354 42.456 42.059 0.070 0.000 1.099 244 L HN 0.941 nan 8.230 nan 0.000 0.483 245 T N -2.791 111.786 114.554 0.039 0.000 2.868 245 T HA 0.069 4.419 4.350 -0.000 0.000 0.292 245 T C 1.243 176.001 174.700 0.096 0.000 1.028 245 T CA -0.904 61.225 62.100 0.047 0.000 1.059 245 T CB 1.011 69.897 68.868 0.030 0.000 0.991 245 T HN 0.659 nan 8.240 nan 0.000 0.531 246 c N 1.189 119.844 118.600 0.092 0.000 2.401 246 c HA -0.067 4.503 4.570 -0.000 0.000 0.276 246 c C 2.862 177.034 174.090 0.136 0.000 1.233 246 c CA 0.782 57.198 56.329 0.146 0.000 1.753 246 c CB -1.224 41.337 42.510 0.086 0.000 2.029 246 c HN 1.004 nan 8.230 nan 0.000 0.478 247 K N 1.045 121.489 120.400 0.073 0.000 2.063 247 K HA -0.133 4.186 4.320 -0.000 0.000 0.208 247 K C 2.250 178.873 176.600 0.039 0.000 1.048 247 K CA 1.714 58.026 56.287 0.042 0.000 0.928 247 K CB -0.326 32.187 32.500 0.022 0.000 0.713 247 K HN 0.512 nan 8.250 nan 0.000 0.442 248 A N 0.557 123.413 122.820 0.060 0.000 1.929 248 A HA -0.178 4.141 4.320 -0.000 0.000 0.216 248 A C 2.063 179.703 177.584 0.093 0.000 1.176 248 A CA 1.146 53.215 52.037 0.054 0.000 0.628 248 A CB -0.678 18.353 19.000 0.052 0.000 0.816 248 A HN 0.419 nan 8.150 nan 0.000 0.444 249 Y N 0.907 121.208 120.300 0.002 0.000 2.145 249 Y HA -0.097 4.453 4.550 -0.000 0.000 0.286 249 Y C 2.584 178.484 175.900 -0.001 0.000 1.145 249 Y CA 1.132 59.239 58.100 0.012 0.000 1.148 249 Y CB -0.763 37.717 38.460 0.034 0.000 0.981 249 Y HN 0.290 nan 8.280 nan 0.000 0.507 250 A N -0.162 122.569 122.820 -0.149 0.000 1.902 250 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 250 A C 2.003 179.416 177.584 -0.286 0.000 1.181 250 A CA 2.015 53.912 52.037 -0.233 0.000 0.623 250 A CB -1.177 17.792 19.000 -0.051 0.000 0.818 250 A HN 0.599 nan 8.150 nan 0.000 0.443 251 D N -0.472 119.826 120.400 -0.170 0.000 2.097 251 D HA -0.025 4.614 4.640 -0.000 0.000 0.195 251 D C 2.054 178.232 176.300 -0.204 0.000 0.989 251 D CA 1.607 55.501 54.000 -0.176 0.000 0.827 251 D CB -0.177 40.571 40.800 -0.087 0.000 0.966 251 D HN 0.340 nan 8.370 nan 0.000 0.456 252 A N 0.560 123.295 122.820 -0.143 0.000 1.883 252 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 252 A C 2.398 179.877 177.584 -0.174 0.000 1.186 252 A CA 2.308 54.280 52.037 -0.108 0.000 0.624 252 A CB -1.230 17.760 19.000 -0.017 0.000 0.822 252 A HN 0.342 nan 8.150 nan 0.000 0.444 253 A N -0.401 122.252 122.820 -0.279 0.000 1.902 253 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 253 A C 2.043 179.330 177.584 -0.496 0.000 1.181 253 A CA 1.970 53.829 52.037 -0.296 0.000 0.623 253 A CB -0.553 18.253 19.000 -0.324 0.000 0.818 253 A HN 0.708 nan 8.150 nan 0.000 0.443 254 E N -0.829 118.810 120.200 -0.935 0.000 2.047 254 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 254 E C 2.136 178.526 176.600 -0.351 0.000 0.987 254 E CA 1.188 56.918 56.400 -1.117 0.000 0.799 254 E CB -0.135 28.911 29.700 -1.091 0.000 0.752 254 E HN 0.543 nan 8.360 nan 0.000 0.449 255 Q N 0.761 120.415 119.800 -0.243 0.000 2.061 255 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 255 Q C 2.085 178.046 176.000 -0.065 0.000 0.984 255 Q CA 1.336 57.071 55.803 -0.113 0.000 0.846 255 Q CB -0.361 28.321 28.738 -0.092 0.000 0.902 255 Q HN 0.265 nan 8.270 nan 0.000 0.421 256 K N -0.176 120.184 120.400 -0.066 0.000 2.057 256 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 256 K C 2.034 178.638 176.600 0.006 0.000 1.049 256 K CA 0.961 57.234 56.287 -0.024 0.000 0.931 256 K CB -0.210 32.285 32.500 -0.009 0.000 0.714 256 K HN 0.091 nan 8.250 nan 0.000 0.440 257 F N 2.227 122.105 119.950 -0.121 0.000 2.134 257 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 257 F C 1.693 177.451 175.800 -0.070 0.000 1.097 257 F CA 1.697 59.647 58.000 -0.083 0.000 1.264 257 F CB -0.066 38.957 39.000 0.039 0.000 1.001 257 F HN 0.103 nan 8.300 nan 0.000 0.479 258 D N -0.002 120.467 120.400 0.116 0.000 2.144 258 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 258 D C 2.449 178.711 176.300 -0.064 0.000 0.984 258 D CA 1.422 55.442 54.000 0.032 0.000 0.834 258 D CB -1.028 39.799 40.800 0.045 0.000 0.955 258 D HN 0.449 nan 8.370 nan 0.000 0.465 259 G N 0.429 109.189 108.800 -0.068 0.000 2.402 259 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 259 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 259 G C 1.483 176.312 174.900 -0.117 0.000 1.162 259 G CA 0.640 45.694 45.100 -0.076 0.000 0.777 259 G HN 0.302 nan 8.290 nan 0.000 0.539 260 Q N -0.741 118.951 119.800 -0.181 0.000 2.119 260 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 260 Q C 2.451 178.289 176.000 -0.270 0.000 0.972 260 Q CA 0.680 56.344 55.803 -0.232 0.000 0.847 260 Q CB -0.155 28.395 28.738 -0.313 0.000 0.903 260 Q HN 0.321 nan 8.270 nan 0.000 0.433 261 L N 0.545 121.559 121.223 -0.348 0.000 2.012 261 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 261 L C 2.367 179.152 176.870 -0.142 0.000 1.073 261 L CA 2.148 56.825 54.840 -0.272 0.000 0.748 261 L CB -1.354 40.559 42.059 -0.244 0.000 0.891 261 L HN 0.315 nan 8.230 nan 0.000 0.431 262 A N -1.083 121.672 122.820 -0.109 0.000 1.902 262 A HA -0.237 4.082 4.320 -0.000 0.000 0.217 262 A C 2.370 179.916 177.584 -0.064 0.000 1.181 262 A CA 1.789 53.785 52.037 -0.067 0.000 0.623 262 A CB -0.421 18.548 19.000 -0.052 0.000 0.818 262 A HN 0.380 nan 8.150 nan 0.000 0.443 263 K N -0.622 119.733 120.400 -0.075 0.000 2.147 263 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 263 K C 2.115 178.680 176.600 -0.057 0.000 1.049 263 K CA 1.460 57.711 56.287 -0.060 0.000 0.936 263 K CB -0.071 32.392 32.500 -0.062 0.000 0.722 263 K HN 0.724 nan 8.250 nan 0.000 0.446 264 E N 0.150 120.304 120.200 -0.078 0.000 2.072 264 E HA -0.143 4.206 4.350 -0.000 0.000 0.190 264 E C 1.543 178.116 176.600 -0.045 0.000 0.982 264 E CA 1.381 57.742 56.400 -0.064 0.000 0.803 264 E CB 0.140 29.786 29.700 -0.090 0.000 0.755 264 E HN 0.131 nan 8.360 nan 0.000 0.453 265 T N 0.652 115.177 114.554 -0.049 0.000 2.720 265 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 265 T C 1.816 176.501 174.700 -0.024 0.000 1.037 265 T CA 1.444 63.524 62.100 -0.032 0.000 1.144 265 T CB -0.300 68.549 68.868 -0.031 0.000 0.864 265 T HN 0.349 nan 8.240 nan 0.000 0.444 266 A N 1.216 124.020 122.820 -0.027 0.000 1.930 266 A HA 0.343 4.663 4.320 -0.000 0.000 0.217 266 A C 1.656 179.231 177.584 -0.016 0.000 1.175 266 A CA 1.127 53.153 52.037 -0.020 0.000 0.627 266 A CB -1.065 17.923 19.000 -0.021 0.000 0.815 266 A HN 0.522 nan 8.150 nan 0.000 0.443 267 G N 0.000 108.789 108.800 -0.019 0.000 5.446 267 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 267 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 267 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 267 G HN 0.000 nan 8.290 nan 0.000 0.925