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 3mbm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDXXXXX XXADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 D N 2.053 122.329 120.400 -0.206 0.000 2.619 2 D HA 0.530 5.170 4.640 -0.000 0.000 0.224 2 D C -1.266 174.976 176.300 -0.097 0.000 1.133 2 D CA -0.009 53.945 54.000 -0.078 0.000 1.017 2 D CB -0.660 40.110 40.800 -0.049 0.000 1.077 2 D HN 0.172 nan 8.370 nan 0.000 0.503 3 F N 1.861 121.861 119.950 0.083 0.000 2.410 3 F HA 0.421 4.948 4.527 -0.000 0.000 0.334 3 F C 1.291 177.138 175.800 0.077 0.000 1.134 3 F CA -0.167 57.882 58.000 0.082 0.000 1.227 3 F CB 0.754 39.784 39.000 0.049 0.000 1.194 3 F HN -0.105 nan 8.300 nan 0.000 0.571 4 R N 2.571 123.217 120.500 0.244 0.000 2.725 4 R HA 0.543 4.883 4.340 -0.000 0.000 0.277 4 R C -1.203 175.141 176.300 0.072 0.000 0.987 4 R CA -0.828 55.338 56.100 0.109 0.000 0.901 4 R CB 2.438 32.731 30.300 -0.012 0.000 1.207 4 R HN 0.766 nan 8.270 nan 0.000 0.463 5 I N 0.049 120.641 120.570 0.037 0.000 2.562 5 I HA 0.744 4.914 4.170 -0.000 0.000 0.301 5 I C -0.427 175.687 176.117 -0.006 0.000 1.003 5 I CA -0.511 60.800 61.300 0.018 0.000 1.127 5 I CB 2.176 40.189 38.000 0.021 0.000 1.304 5 I HN 0.682 nan 8.210 nan 0.000 0.446 6 G N 4.864 113.659 108.800 -0.007 0.000 2.612 6 G HA2 0.611 4.571 3.960 -0.000 0.000 0.298 6 G HA3 0.611 4.571 3.960 -0.000 0.000 0.298 6 G C -1.911 172.996 174.900 0.011 0.000 1.336 6 G CA -0.476 44.620 45.100 -0.006 0.000 0.953 6 G HN 0.631 nan 8.290 nan 0.000 0.482 7 Q N -0.409 119.407 119.800 0.027 0.000 2.389 7 Q HA 0.778 5.118 4.340 -0.000 0.000 0.277 7 Q C -0.447 175.594 176.000 0.068 0.000 1.082 7 Q CA -0.911 54.918 55.803 0.043 0.000 0.810 7 Q CB 2.080 30.843 28.738 0.041 0.000 1.374 7 Q HN 0.983 nan 8.270 nan 0.000 0.422 8 G N 0.682 109.536 108.800 0.089 0.000 2.612 8 G HA2 0.594 4.554 3.960 -0.000 0.000 0.298 8 G HA3 0.594 4.554 3.960 -0.000 0.000 0.298 8 G C -2.299 172.714 174.900 0.188 0.000 1.336 8 G CA -0.869 44.307 45.100 0.125 0.000 0.953 8 G HN 0.610 nan 8.290 nan 0.000 0.482 9 Y N 0.791 121.127 120.300 0.060 0.000 2.492 9 Y HA 0.640 5.190 4.550 0.000 0.000 0.346 9 Y C -1.662 174.286 175.900 0.081 0.000 0.997 9 Y CA -0.821 57.316 58.100 0.061 0.000 1.025 9 Y CB 2.759 41.248 38.460 0.049 0.000 1.263 9 Y HN 0.627 nan 8.280 nan 0.000 0.454 10 D N 3.151 123.157 120.400 -0.656 0.000 2.655 10 D HA 0.570 5.210 4.640 -0.000 0.000 0.229 10 D C -2.032 173.897 176.300 -0.618 0.000 1.229 10 D CA -0.234 53.472 54.000 -0.490 0.000 0.807 10 D CB 2.673 43.458 40.800 -0.025 0.000 1.514 10 D HN 0.525 nan 8.370 nan 0.000 0.444 11 V N 3.049 122.730 119.914 -0.389 0.000 2.932 11 V HA 0.549 4.669 4.120 -0.000 0.000 0.307 11 V C -1.699 174.260 176.094 -0.226 0.000 1.147 11 V CA -0.319 61.864 62.300 -0.196 0.000 0.951 11 V CB 2.077 33.843 31.823 -0.095 0.000 1.031 11 V HN 0.703 nan 8.190 nan 0.000 0.426 12 H N 3.633 122.687 119.070 -0.027 0.000 2.821 12 H HA 0.457 5.013 4.556 0.000 0.000 0.373 12 H C -0.953 174.377 175.328 0.003 0.000 1.165 12 H CA -0.669 55.374 56.048 -0.007 0.000 1.154 12 H CB 2.380 32.138 29.762 -0.007 0.000 1.765 12 H HN 0.666 nan 8.280 nan 0.000 0.549 13 Q N 1.541 121.407 119.800 0.110 0.000 2.373 13 Q HA 0.240 4.580 4.340 -0.000 0.000 0.255 13 Q C -0.232 175.827 176.000 0.098 0.000 0.980 13 Q CA -0.241 55.608 55.803 0.078 0.000 0.882 13 Q CB 1.314 30.078 28.738 0.042 0.000 1.249 13 Q HN 0.276 nan 8.270 nan 0.000 0.438 14 L N 2.931 124.210 121.223 0.094 0.000 2.265 14 L HA 0.391 4.731 4.340 -0.000 0.000 0.288 14 L C -0.306 176.611 176.870 0.078 0.000 1.058 14 L CA -0.664 54.236 54.840 0.102 0.000 0.809 14 L CB 1.011 43.157 42.059 0.144 0.000 1.179 14 L HN 0.408 nan 8.230 nan 0.000 0.429 15 V N 2.201 122.153 119.914 0.062 0.000 2.876 15 V HA 0.699 4.819 4.120 -0.000 0.000 0.312 15 V C -2.620 173.486 176.094 0.020 0.000 1.085 15 V CA -2.387 59.935 62.300 0.037 0.000 0.945 15 V CB 1.818 33.660 31.823 0.032 0.000 1.017 15 V HN 0.454 nan 8.190 nan 0.000 0.428 16 P HA 0.281 nan 4.420 nan 0.000 0.269 16 P C 0.830 178.125 177.300 -0.008 0.000 1.209 16 P CA 1.637 64.729 63.100 -0.015 0.000 0.776 16 P CB 0.967 32.655 31.700 -0.019 0.000 0.876 17 G N 1.036 109.827 108.800 -0.014 0.000 2.176 17 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.252 17 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.252 17 G C 0.049 174.947 174.900 -0.004 0.000 1.024 17 G CA -0.265 44.829 45.100 -0.009 0.000 0.755 17 G HN 0.616 nan 8.290 nan 0.000 0.507 18 R N -0.361 120.140 120.500 0.000 0.000 2.686 18 R HA 0.518 4.858 4.340 -0.000 0.000 0.286 18 R C -2.774 173.528 176.300 0.004 0.000 0.969 18 R CA -1.876 54.224 56.100 0.001 0.000 0.898 18 R CB 1.884 32.187 30.300 0.006 0.000 1.183 18 R HN 0.066 nan 8.270 nan 0.000 0.456 19 P HA 0.158 nan 4.420 nan 0.000 0.275 19 P C -0.645 176.648 177.300 -0.011 0.000 1.228 19 P CA -0.690 62.406 63.100 -0.007 0.000 0.786 19 P CB 0.573 32.261 31.700 -0.021 0.000 0.927 20 L N 4.155 125.377 121.223 -0.001 0.000 2.259 20 L HA 0.414 4.754 4.340 -0.000 0.000 0.288 20 L C -0.907 175.917 176.870 -0.077 0.000 1.051 20 L CA 0.033 54.860 54.840 -0.022 0.000 0.824 20 L CB -0.677 41.394 42.059 0.019 0.000 1.206 20 L HN 0.233 nan 8.230 nan 0.000 0.429 21 I N 6.679 127.190 120.570 -0.098 0.000 2.410 21 I HA 0.437 4.607 4.170 -0.000 0.000 0.286 21 I C -0.668 175.366 176.117 -0.138 0.000 1.009 21 I CA -0.339 60.891 61.300 -0.117 0.000 1.111 21 I CB 1.435 39.371 38.000 -0.107 0.000 1.262 21 I HN 0.461 nan 8.210 nan 0.000 0.443 22 I N 4.888 125.377 120.570 -0.134 0.000 2.534 22 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 22 I C 0.790 176.847 176.117 -0.100 0.000 1.077 22 I CA -0.595 60.629 61.300 -0.126 0.000 1.051 22 I CB 2.034 39.965 38.000 -0.115 0.000 1.234 22 I HN 0.825 nan 8.210 nan 0.000 0.425 23 G N 4.071 112.815 108.800 -0.093 0.000 2.283 23 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.280 23 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.280 23 G C 1.010 175.874 174.900 -0.060 0.000 1.029 23 G CA 0.676 45.737 45.100 -0.066 0.000 0.840 23 G HN 1.627 nan 8.290 nan 0.000 0.505 24 G N -3.203 105.553 108.800 -0.075 0.000 2.184 24 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.264 24 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.264 24 G C 0.439 175.300 174.900 -0.065 0.000 0.975 24 G CA 0.631 45.693 45.100 -0.064 0.000 0.642 24 G HN 1.705 nan 8.290 nan 0.000 0.536 25 V N 1.980 121.846 119.914 -0.080 0.000 2.383 25 V HA 0.506 4.626 4.120 -0.000 0.000 0.275 25 V C 0.760 176.771 176.094 -0.139 0.000 1.036 25 V CA -0.023 62.218 62.300 -0.097 0.000 0.889 25 V CB 1.475 33.238 31.823 -0.100 0.000 0.985 25 V HN 0.266 nan 8.190 nan 0.000 0.459 26 T N 7.159 121.642 114.554 -0.118 0.000 2.779 26 T HA 0.491 4.841 4.350 -0.000 0.000 0.296 26 T C -0.049 174.542 174.700 -0.181 0.000 0.938 26 T CA 0.270 62.300 62.100 -0.118 0.000 1.119 26 T CB -0.033 68.793 68.868 -0.070 0.000 0.891 26 T HN 0.387 nan 8.240 nan 0.000 0.526 27 I N 5.757 126.204 120.570 -0.205 0.000 2.378 27 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 27 I C -2.180 173.893 176.117 -0.074 0.000 0.992 27 I CA -2.813 58.319 61.300 -0.281 0.000 1.154 27 I CB 1.851 39.626 38.000 -0.374 0.000 1.315 27 I HN 0.306 nan 8.210 nan 0.000 0.448 28 P HA 0.103 nan 4.420 nan 0.000 0.263 28 P C -1.367 176.042 177.300 0.183 0.000 1.195 28 P CA 0.466 63.608 63.100 0.071 0.000 0.762 28 P CB 0.139 31.884 31.700 0.074 0.000 0.799 29 Y N 1.106 121.395 120.300 -0.018 0.000 2.661 29 Y HA 0.027 4.577 4.550 -0.000 0.000 0.339 29 Y C 1.008 176.901 175.900 -0.011 0.000 1.186 29 Y CA -0.833 57.260 58.100 -0.011 0.000 1.137 29 Y CB 1.224 39.673 38.460 -0.017 0.000 1.354 29 Y HN 0.424 nan 8.280 nan 0.000 0.469 30 E N 2.410 122.323 120.200 -0.477 0.000 2.347 30 E HA 0.028 4.378 4.350 -0.000 0.000 0.196 30 E C -0.286 176.181 176.600 -0.221 0.000 1.008 30 E CA 0.868 57.080 56.400 -0.313 0.000 0.852 30 E CB 0.638 30.140 29.700 -0.331 0.000 0.783 30 E HN 0.575 nan 8.360 nan 0.000 0.505 31 R N -0.544 119.824 120.500 -0.220 0.000 2.919 31 R HA 0.696 5.036 4.340 -0.000 0.000 0.260 31 R C -0.167 176.225 176.300 0.154 0.000 1.067 31 R CA -0.362 55.741 56.100 0.004 0.000 1.003 31 R CB 2.144 32.461 30.300 0.028 0.000 1.192 31 R HN 0.102 nan 8.270 nan 0.000 0.488 32 G N 0.282 109.140 108.800 0.097 0.000 2.725 32 G HA2 0.528 4.488 3.960 -0.000 0.000 0.288 32 G HA3 0.528 4.488 3.960 -0.000 0.000 0.288 32 G C -1.349 173.578 174.900 0.044 0.000 1.399 32 G CA -0.897 44.245 45.100 0.069 0.000 0.859 32 G HN 0.258 nan 8.290 nan 0.000 0.479 33 L N 0.285 121.507 121.223 -0.001 0.000 2.371 33 L HA 0.420 4.760 4.340 -0.000 0.000 0.272 33 L C -0.198 176.665 176.870 -0.013 0.000 1.124 33 L CA -0.730 54.104 54.840 -0.009 0.000 0.816 33 L CB 1.412 43.418 42.059 -0.089 0.000 1.129 33 L HN 0.334 nan 8.230 nan 0.000 0.448 34 L N 2.682 123.940 121.223 0.059 0.000 2.276 34 L HA 0.821 5.161 4.340 -0.000 0.000 0.286 34 L C 0.120 177.092 176.870 0.170 0.000 1.061 34 L CA 0.485 55.375 54.840 0.083 0.000 0.807 34 L CB 0.932 43.044 42.059 0.089 0.000 1.177 34 L HN 0.629 nan 8.230 nan 0.000 0.429 35 G N 1.186 110.048 108.800 0.104 0.000 2.506 35 G HA2 0.412 4.372 3.960 -0.000 0.000 0.292 35 G HA3 0.412 4.372 3.960 -0.000 0.000 0.292 35 G C -0.012 174.948 174.900 0.100 0.000 1.425 35 G CA 0.129 45.330 45.100 0.169 0.000 0.788 35 G HN 0.919 nan 8.290 nan 0.000 0.490 36 H N -1.276 117.865 119.070 0.118 0.000 2.428 36 H HA 0.407 4.963 4.556 -0.000 0.000 0.296 36 H C 2.147 177.510 175.328 0.059 0.000 1.062 36 H CA 2.465 58.559 56.048 0.077 0.000 1.350 36 H CB -0.217 29.592 29.762 0.077 0.000 1.403 36 H HN 0.997 nan 8.280 nan 0.000 0.533 37 S N 0.413 116.159 115.700 0.077 0.000 2.566 37 S HA 0.178 4.648 4.470 -0.000 0.000 0.277 37 S C 1.061 175.670 174.600 0.015 0.000 1.150 37 S CA 0.162 58.395 58.200 0.055 0.000 1.032 37 S CB 0.796 64.057 63.200 0.101 0.000 1.157 37 S HN 0.591 nan 8.310 nan 0.000 0.507 38 D N -0.417 119.976 120.400 -0.011 0.000 2.378 38 D HA 0.150 4.790 4.640 -0.000 0.000 0.227 38 D C 1.051 177.259 176.300 -0.153 0.000 1.012 38 D CA 0.802 54.762 54.000 -0.065 0.000 0.905 38 D CB -0.860 39.900 40.800 -0.067 0.000 0.895 38 D HN 1.297 nan 8.370 nan 0.000 0.532 39 A N 0.127 122.825 122.820 -0.202 0.000 2.925 39 A HA -0.220 4.100 4.320 -0.000 0.000 0.265 39 A C 0.328 177.511 177.584 -0.667 0.000 1.419 39 A CA 0.629 52.339 52.037 -0.545 0.000 0.807 39 A CB -2.485 16.204 19.000 -0.519 0.000 1.043 39 A HN 0.399 nan 8.150 nan 0.000 0.600 40 D N 0.317 120.339 120.400 -0.631 0.000 2.398 40 D HA 0.257 4.897 4.640 -0.000 0.000 0.250 40 D C 1.277 177.174 176.300 -0.671 0.000 1.287 40 D CA 0.930 54.616 54.000 -0.523 0.000 0.992 40 D CB 0.814 41.413 40.800 -0.335 0.000 1.071 40 D HN 0.518 nan 8.370 nan 0.000 0.514 41 V N 5.405 125.083 119.914 -0.393 0.000 2.407 41 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 41 V C 2.113 178.142 176.094 -0.109 0.000 1.055 41 V CA 1.408 63.614 62.300 -0.157 0.000 1.049 41 V CB -0.249 31.570 31.823 -0.007 0.000 0.662 41 V HN 0.529 nan 8.190 nan 0.000 0.455 42 L N -0.246 120.903 121.223 -0.123 0.000 2.005 42 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 42 L C 2.209 179.051 176.870 -0.046 0.000 1.072 42 L CA 2.107 56.905 54.840 -0.070 0.000 0.744 42 L CB -0.660 41.358 42.059 -0.068 0.000 0.895 42 L HN 0.289 nan 8.230 nan 0.000 0.433 43 L N -1.237 119.938 121.223 -0.080 0.000 2.083 43 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 43 L C 2.548 179.484 176.870 0.110 0.000 1.083 43 L CA 1.556 56.388 54.840 -0.014 0.000 0.752 43 L CB -0.972 41.068 42.059 -0.031 0.000 0.899 43 L HN 0.461 nan 8.230 nan 0.000 0.433 44 H N -0.385 118.695 119.070 0.017 0.000 2.352 44 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 44 H C 2.361 177.721 175.328 0.053 0.000 1.097 44 H CA 0.797 56.883 56.048 0.065 0.000 1.311 44 H CB 0.081 29.911 29.762 0.113 0.000 1.377 44 H HN 0.408 nan 8.280 nan 0.000 0.504 45 A N 1.048 123.955 122.820 0.146 0.000 1.930 45 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 45 A C 2.385 180.005 177.584 0.061 0.000 1.175 45 A CA 1.160 53.249 52.037 0.087 0.000 0.627 45 A CB -0.564 18.457 19.000 0.035 0.000 0.815 45 A HN 0.295 nan 8.150 nan 0.000 0.443 46 I N -0.626 119.965 120.570 0.035 0.000 2.252 46 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 46 I C 2.573 178.668 176.117 -0.038 0.000 1.102 46 I CA 1.615 62.914 61.300 -0.001 0.000 1.385 46 I CB -0.659 37.333 38.000 -0.013 0.000 1.064 46 I HN 0.233 nan 8.210 nan 0.000 0.414 47 T N 0.090 114.627 114.554 -0.029 0.000 2.665 47 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 47 T C 1.585 176.197 174.700 -0.148 0.000 1.035 47 T CA 1.819 63.838 62.100 -0.135 0.000 1.151 47 T CB -0.317 68.551 68.868 -0.000 0.000 0.862 47 T HN 0.283 nan 8.240 nan 0.000 0.438 48 D N 0.770 121.203 120.400 0.055 0.000 2.144 48 D HA 0.018 4.658 4.640 -0.000 0.000 0.199 48 D C 2.283 178.632 176.300 0.082 0.000 0.984 48 D CA 1.105 55.190 54.000 0.141 0.000 0.834 48 D CB -0.416 40.480 40.800 0.159 0.000 0.955 48 D HN 0.382 nan 8.370 nan 0.000 0.465 49 A N 0.197 123.036 122.820 0.031 0.000 1.933 49 A HA -0.124 4.195 4.320 -0.000 0.000 0.218 49 A C 2.383 179.948 177.584 -0.031 0.000 1.175 49 A CA 0.918 52.962 52.037 0.012 0.000 0.628 49 A CB -0.665 18.340 19.000 0.008 0.000 0.814 49 A HN 0.244 nan 8.150 nan 0.000 0.444 50 L N -2.059 119.107 121.223 -0.096 0.000 2.005 50 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 50 L C 2.461 179.254 176.870 -0.128 0.000 1.072 50 L CA 1.147 55.892 54.840 -0.158 0.000 0.744 50 L CB -0.599 41.308 42.059 -0.253 0.000 0.895 50 L HN 0.327 nan 8.230 nan 0.000 0.433 51 F N 0.526 120.418 119.950 -0.096 0.000 2.161 51 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 51 F C 2.454 178.195 175.800 -0.099 0.000 1.089 51 F CA 1.259 59.185 58.000 -0.124 0.000 1.282 51 F CB -1.485 37.433 39.000 -0.138 0.000 1.010 51 F HN 0.032 nan 8.300 nan 0.000 0.485 52 G N -0.884 107.986 108.800 0.116 0.000 2.402 52 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.216 52 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.216 52 G C 1.900 176.782 174.900 -0.030 0.000 1.162 52 G CA 0.778 45.905 45.100 0.045 0.000 0.777 52 G HN 0.460 nan 8.290 nan 0.000 0.539 53 A N 0.967 123.739 122.820 -0.079 0.000 1.930 53 A HA 0.385 4.705 4.320 -0.000 0.000 0.217 53 A C 2.566 179.928 177.584 -0.369 0.000 1.175 53 A CA 1.933 53.871 52.037 -0.165 0.000 0.627 53 A CB -0.467 18.444 19.000 -0.149 0.000 0.815 53 A HN 0.763 nan 8.150 nan 0.000 0.443 54 A N -1.592 120.976 122.820 -0.421 0.000 2.238 54 A HA 0.499 4.819 4.320 -0.000 0.000 0.208 54 A C 1.372 178.825 177.584 -0.218 0.000 1.177 54 A CA 1.058 52.683 52.037 -0.686 0.000 0.804 54 A CB -0.988 17.759 19.000 -0.421 0.000 0.823 54 A HN 1.993 nan 8.150 nan 0.000 0.482 55 A N -1.269 121.492 122.820 -0.097 0.000 2.745 55 A HA -0.162 4.158 4.320 -0.000 0.000 0.296 55 A C 0.717 178.324 177.584 0.038 0.000 1.500 55 A CA 1.202 53.237 52.037 -0.003 0.000 0.766 55 A CB -2.293 16.720 19.000 0.022 0.000 1.030 55 A HN 0.651 nan 8.150 nan 0.000 0.489 56 L N -1.422 119.838 121.223 0.061 0.000 2.667 56 L HA 0.463 4.803 4.340 -0.000 0.000 0.232 56 L C 1.707 178.583 176.870 0.010 0.000 1.138 56 L CA 0.555 55.442 54.840 0.079 0.000 0.921 56 L CB -0.234 41.921 42.059 0.159 0.000 1.180 56 L HN 1.421 nan 8.230 nan 0.000 0.487 57 G N 1.507 110.298 108.800 -0.014 0.000 2.754 57 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.241 57 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.241 57 G C -0.939 173.935 174.900 -0.043 0.000 1.281 57 G CA 0.044 45.108 45.100 -0.059 0.000 0.971 57 G HN 0.446 nan 8.290 nan 0.000 0.569 58 D N -1.732 118.602 120.400 -0.111 0.000 2.665 58 D HA 0.533 5.172 4.640 -0.000 0.000 0.287 58 D C 0.947 177.212 176.300 -0.059 0.000 1.266 58 D CA -0.087 53.911 54.000 -0.004 0.000 0.830 58 D CB 0.439 41.264 40.800 0.041 0.000 1.356 58 D HN 0.886 nan 8.370 nan 0.000 0.437 59 I N 0.205 120.858 120.570 0.139 0.000 2.394 59 I HA -0.016 4.154 4.170 -0.000 0.000 0.251 59 I C 1.953 178.096 176.117 0.042 0.000 1.136 59 I CA 1.670 63.072 61.300 0.171 0.000 1.425 59 I CB -0.279 37.885 38.000 0.273 0.000 1.079 59 I HN 0.639 nan 8.210 nan 0.000 0.425 60 G N 0.313 109.127 108.800 0.023 0.000 2.418 60 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.217 60 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.217 60 G C 1.895 176.761 174.900 -0.058 0.000 1.158 60 G CA 1.093 46.193 45.100 -0.000 0.000 0.771 60 G HN 0.447 nan 8.290 nan 0.000 0.545 61 R N -0.033 120.392 120.500 -0.125 0.000 2.073 61 R HA 0.008 4.348 4.340 -0.000 0.000 0.229 61 R C 2.254 178.347 176.300 -0.345 0.000 1.120 61 R CA 1.723 57.690 56.100 -0.221 0.000 0.967 61 R CB -1.485 28.651 30.300 -0.274 0.000 0.862 61 R HN 0.637 nan 8.270 nan 0.000 0.436 62 H N -1.537 117.217 119.070 -0.527 0.000 2.395 62 H HA 0.094 4.650 4.556 -0.000 0.000 0.299 62 H C -0.302 174.655 175.328 -0.618 0.000 1.070 62 H CA 1.216 56.786 56.048 -0.798 0.000 1.356 62 H CB 0.313 29.205 29.762 -1.449 0.000 1.401 62 H HN 0.413 nan 8.280 nan 0.000 0.524 63 F N 1.086 121.092 119.950 0.092 0.000 2.809 63 F HA 0.157 4.684 4.527 -0.000 0.000 0.369 63 F C 0.180 175.992 175.800 0.021 0.000 1.225 63 F CA -1.328 56.709 58.000 0.061 0.000 1.201 63 F CB 0.399 39.445 39.000 0.076 0.000 1.527 63 F HN -0.154 nan 8.300 nan 0.000 0.565 64 S N -0.373 115.407 115.700 0.134 0.000 2.673 64 S HA 0.299 4.769 4.470 -0.000 0.000 0.308 64 S C 0.348 174.998 174.600 0.082 0.000 1.246 64 S CA -0.039 58.205 58.200 0.073 0.000 1.077 64 S CB -0.350 62.875 63.200 0.041 0.000 0.814 64 S HN 0.682 nan 8.310 nan 0.000 0.503 74 D N 1.561 121.935 120.400 -0.043 0.000 2.358 74 D HA 0.408 5.048 4.640 -0.000 0.000 0.258 74 D C 0.791 177.062 176.300 -0.048 0.000 1.223 74 D CA 0.662 54.636 54.000 -0.044 0.000 0.886 74 D CB 1.358 42.130 40.800 -0.046 0.000 1.120 74 D HN 0.193 nan 8.370 nan 0.000 0.482 75 S N 3.607 119.295 115.700 -0.020 0.000 2.474 75 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 75 S C 1.760 176.346 174.600 -0.024 0.000 0.997 75 S CA 0.572 58.783 58.200 0.019 0.000 0.949 75 S CB 0.210 63.431 63.200 0.036 0.000 0.766 75 S HN 0.516 nan 8.310 nan 0.000 0.517 76 R N 0.986 121.460 120.500 -0.044 0.000 2.093 76 R HA 0.138 4.478 4.340 -0.000 0.000 0.224 76 R C 2.583 178.848 176.300 -0.058 0.000 1.101 76 R CA 0.981 57.054 56.100 -0.045 0.000 0.979 76 R CB -0.370 29.906 30.300 -0.041 0.000 0.877 76 R HN 0.375 nan 8.270 nan 0.000 0.441 77 A N 1.433 124.208 122.820 -0.074 0.000 1.902 77 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 77 A C 2.133 179.625 177.584 -0.154 0.000 1.181 77 A CA 1.147 53.129 52.037 -0.093 0.000 0.623 77 A CB -0.500 18.444 19.000 -0.092 0.000 0.818 77 A HN 0.158 nan 8.150 nan 0.000 0.443 78 L N -1.180 119.902 121.223 -0.235 0.000 2.093 78 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 78 L C 2.551 179.331 176.870 -0.150 0.000 1.085 78 L CA 1.034 55.615 54.840 -0.431 0.000 0.755 78 L CB -0.589 41.153 42.059 -0.528 0.000 0.904 78 L HN 0.450 nan 8.230 nan 0.000 0.435 79 L N 0.199 121.380 121.223 -0.069 0.000 2.046 79 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 79 L C 2.721 179.564 176.870 -0.045 0.000 1.077 79 L CA 1.664 56.478 54.840 -0.044 0.000 0.747 79 L CB -0.460 41.579 42.059 -0.034 0.000 0.896 79 L HN 0.061 nan 8.230 nan 0.000 0.432 80 R N -0.634 119.843 120.500 -0.038 0.000 2.096 80 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 80 R C 2.214 178.522 176.300 0.012 0.000 1.127 80 R CA 1.434 57.524 56.100 -0.018 0.000 0.968 80 R CB -0.336 29.953 30.300 -0.019 0.000 0.861 80 R HN 0.368 nan 8.270 nan 0.000 0.440 81 E N 0.506 120.725 120.200 0.030 0.000 2.106 81 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 81 E C 1.893 178.617 176.600 0.206 0.000 0.984 81 E CA 1.146 57.626 56.400 0.134 0.000 0.806 81 E CB -0.422 29.377 29.700 0.165 0.000 0.750 81 E HN 0.330 nan 8.360 nan 0.000 0.458 82 C N 0.202 119.592 119.300 0.151 0.000 2.413 82 C HA -0.014 4.446 4.460 -0.000 0.000 0.276 82 C C 2.767 177.686 174.990 -0.119 0.000 1.236 82 C CA 1.624 60.573 59.018 -0.114 0.000 1.735 82 C CB -1.377 26.063 27.740 -0.500 0.000 2.031 82 C HN 0.537 nan 8.230 nan 0.000 0.474 83 A N -0.403 122.375 122.820 -0.071 0.000 1.940 83 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 83 A C 2.451 180.050 177.584 0.025 0.000 1.176 83 A CA 2.280 54.297 52.037 -0.034 0.000 0.631 83 A CB -1.225 17.761 19.000 -0.022 0.000 0.814 83 A HN 0.708 nan 8.150 nan 0.000 0.446 84 S N -0.564 115.168 115.700 0.052 0.000 2.356 84 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 84 S C 2.183 176.848 174.600 0.109 0.000 1.032 84 S CA 1.544 59.791 58.200 0.078 0.000 1.005 84 S CB -0.304 62.950 63.200 0.090 0.000 0.867 84 S HN 0.631 nan 8.310 nan 0.000 0.449 85 R N 0.033 120.622 120.500 0.148 0.000 2.120 85 R HA -0.000 4.339 4.340 -0.000 0.000 0.234 85 R C 2.236 178.649 176.300 0.188 0.000 1.123 85 R CA 1.351 57.567 56.100 0.194 0.000 0.975 85 R CB -0.452 30.020 30.300 0.286 0.000 0.866 85 R HN 0.319 nan 8.270 nan 0.000 0.446 86 V N 0.791 120.793 119.914 0.146 0.000 2.307 86 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 86 V C 2.394 178.618 176.094 0.216 0.000 1.045 86 V CA 1.984 64.385 62.300 0.168 0.000 1.024 86 V CB -0.645 31.214 31.823 0.060 0.000 0.651 86 V HN 0.404 nan 8.190 nan 0.000 0.449 87 A N -0.387 122.514 122.820 0.134 0.000 1.902 87 A HA -0.317 4.003 4.320 -0.000 0.000 0.217 87 A C 2.211 179.846 177.584 0.085 0.000 1.181 87 A CA 2.159 54.257 52.037 0.101 0.000 0.623 87 A CB -0.590 18.449 19.000 0.064 0.000 0.818 87 A HN 0.588 nan 8.150 nan 0.000 0.443 88 Q N -0.302 119.556 119.800 0.096 0.000 2.181 88 Q HA -0.073 4.267 4.340 -0.000 0.000 0.205 88 Q C 1.779 177.826 176.000 0.078 0.000 0.980 88 Q CA 1.857 57.708 55.803 0.080 0.000 0.862 88 Q CB -0.403 28.393 28.738 0.097 0.000 0.905 88 Q HN 0.582 nan 8.270 nan 0.000 0.429 89 A N -0.920 121.984 122.820 0.140 0.000 2.208 89 A HA 0.354 4.674 4.320 -0.000 0.000 0.209 89 A C 1.436 178.986 177.584 -0.058 0.000 1.161 89 A CA 0.720 52.847 52.037 0.150 0.000 0.782 89 A CB -0.376 18.843 19.000 0.365 0.000 0.816 89 A HN 0.693 nan 8.150 nan 0.000 0.477 90 G N -2.219 106.529 108.800 -0.088 0.000 2.134 90 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.209 90 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.209 90 G C -0.171 174.486 174.900 -0.405 0.000 0.993 90 G CA -0.058 44.883 45.100 -0.265 0.000 0.669 90 G HN 0.295 nan 8.290 nan 0.000 0.519 91 F N 0.884 120.832 119.950 -0.002 0.000 2.458 91 F HA 0.788 5.315 4.527 0.000 0.000 0.330 91 F C 0.596 176.389 175.800 -0.012 0.000 1.082 91 F CA -0.319 57.674 58.000 -0.012 0.000 0.995 91 F CB 2.062 41.063 39.000 0.002 0.000 1.170 91 F HN 0.306 nan 8.300 nan 0.000 0.478 92 A N 3.169 126.091 122.820 0.169 0.000 2.330 92 A HA 0.755 5.075 4.320 -0.000 0.000 0.327 92 A C -0.657 176.990 177.584 0.104 0.000 1.155 92 A CA -0.689 51.406 52.037 0.097 0.000 0.803 92 A CB 0.536 19.562 19.000 0.043 0.000 1.208 92 A HN 0.725 nan 8.150 nan 0.000 0.477 93 I N 2.709 123.323 120.570 0.074 0.000 2.441 93 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 93 I C 1.139 177.297 176.117 0.067 0.000 1.049 93 I CA -0.511 60.825 61.300 0.059 0.000 1.381 93 I CB 1.006 39.023 38.000 0.029 0.000 1.409 93 I HN 0.752 nan 8.210 nan 0.000 0.523 94 R N 4.127 124.680 120.500 0.088 0.000 2.123 94 R HA 0.203 4.543 4.340 -0.000 0.000 0.209 94 R C 0.158 176.498 176.300 0.067 0.000 1.078 94 R CA 0.588 56.750 56.100 0.103 0.000 1.028 94 R CB -0.124 30.287 30.300 0.184 0.000 0.939 94 R HN 0.851 nan 8.270 nan 0.000 0.463 95 N N -0.673 118.058 118.700 0.052 0.000 2.859 95 N HA 0.115 4.854 4.740 -0.000 0.000 0.250 95 N C -1.188 174.332 175.510 0.016 0.000 1.341 95 N CA -0.512 52.555 53.050 0.028 0.000 0.881 95 N CB 2.132 40.632 38.487 0.022 0.000 1.516 95 N HN -0.165 nan 8.380 nan 0.000 0.503 96 V N -1.624 118.294 119.914 0.007 0.000 2.709 96 V HA 0.731 4.851 4.120 -0.000 0.000 0.308 96 V C -1.182 174.912 176.094 0.001 0.000 1.062 96 V CA -0.592 61.708 62.300 0.001 0.000 0.901 96 V CB 1.422 33.241 31.823 -0.007 0.000 1.003 96 V HN 0.879 nan 8.190 nan 0.000 0.425 97 D N 2.498 122.899 120.400 0.001 0.000 2.490 97 D HA 0.882 5.522 4.640 -0.000 0.000 0.232 97 D C -0.554 175.749 176.300 0.004 0.000 1.053 97 D CA 0.413 54.414 54.000 0.002 0.000 0.914 97 D CB 2.649 43.450 40.800 0.002 0.000 1.431 97 D HN 1.276 nan 8.370 nan 0.000 0.483 98 S N -0.051 115.651 115.700 0.003 0.000 2.587 98 S HA 0.734 5.204 4.470 -0.000 0.000 0.269 98 S C -1.377 173.225 174.600 0.004 0.000 1.154 98 S CA -0.838 57.365 58.200 0.005 0.000 0.824 98 S CB 1.606 64.805 63.200 -0.000 0.000 1.118 98 S HN 0.318 nan 8.310 nan 0.000 0.462 99 T N 1.439 115.997 114.554 0.006 0.000 2.916 99 T HA 0.598 4.948 4.350 -0.000 0.000 0.298 99 T C -0.881 173.817 174.700 -0.004 0.000 1.031 99 T CA -0.478 61.624 62.100 0.003 0.000 0.993 99 T CB 0.900 69.774 68.868 0.010 0.000 1.045 99 T HN 0.645 nan 8.240 nan 0.000 0.454 100 I N 3.072 123.635 120.570 -0.012 0.000 2.377 100 I HA 0.490 4.660 4.170 -0.000 0.000 0.293 100 I C -0.485 175.622 176.117 -0.018 0.000 0.987 100 I CA -0.793 60.495 61.300 -0.021 0.000 1.185 100 I CB 1.464 39.445 38.000 -0.031 0.000 1.341 100 I HN 0.478 nan 8.210 nan 0.000 0.455 101 I N 6.263 126.823 120.570 -0.016 0.000 2.359 101 I HA 0.618 4.788 4.170 -0.000 0.000 0.284 101 I C -0.093 176.012 176.117 -0.020 0.000 1.018 101 I CA -0.194 61.097 61.300 -0.015 0.000 1.173 101 I CB 1.155 39.151 38.000 -0.006 0.000 1.326 101 I HN 0.629 nan 8.210 nan 0.000 0.462 102 A N 4.521 127.322 122.820 -0.032 0.000 2.427 102 A HA 0.476 4.796 4.320 -0.000 0.000 0.298 102 A C 0.133 177.692 177.584 -0.042 0.000 1.036 102 A CA -0.483 51.527 52.037 -0.044 0.000 0.701 102 A CB 1.973 20.925 19.000 -0.080 0.000 1.250 102 A HN 0.581 nan 8.150 nan 0.000 0.412 103 Q N 1.206 120.989 119.800 -0.028 0.000 2.083 103 Q HA 0.339 4.679 4.340 -0.000 0.000 0.198 103 Q C 0.537 176.522 176.000 -0.025 0.000 0.969 103 Q CA 2.162 57.956 55.803 -0.015 0.000 0.838 103 Q CB 0.099 28.842 28.738 0.008 0.000 0.900 103 Q HN 1.334 nan 8.270 nan 0.000 0.436 104 A N -0.528 122.256 122.820 -0.061 0.000 2.609 104 A HA 0.663 4.983 4.320 -0.000 0.000 0.291 104 A C -2.710 174.612 177.584 -0.438 0.000 1.096 104 A CA -1.291 50.669 52.037 -0.129 0.000 0.684 104 A CB 0.895 19.911 19.000 0.027 0.000 1.282 104 A HN 0.101 nan 8.150 nan 0.000 0.412 105 P HA 0.490 nan 4.420 nan 0.000 0.279 105 P C -0.185 177.040 177.300 -0.124 0.000 1.282 105 P CA -0.241 62.683 63.100 -0.294 0.000 0.788 105 P CB 0.328 31.849 31.700 -0.299 0.000 1.139 106 K N 0.815 121.196 120.400 -0.030 0.000 2.412 106 K HA 0.124 4.444 4.320 -0.000 0.000 0.284 106 K C 0.992 177.613 176.600 0.035 0.000 1.046 106 K CA 0.214 56.497 56.287 -0.006 0.000 0.999 106 K CB -1.322 31.177 32.500 -0.001 0.000 0.941 106 K HN 0.446 nan 8.250 nan 0.000 0.474 107 L N 1.671 122.908 121.223 0.023 0.000 2.354 107 L HA 0.074 4.414 4.340 -0.000 0.000 0.212 107 L C 3.032 179.926 176.870 0.039 0.000 1.091 107 L CA 0.869 55.756 54.840 0.078 0.000 0.828 107 L CB -0.212 41.859 42.059 0.020 0.000 0.973 107 L HN 0.828 nan 8.230 nan 0.000 0.461 108 A N 1.544 124.352 122.820 -0.019 0.000 1.915 108 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 108 A C -0.075 177.448 177.584 -0.102 0.000 1.198 108 A CA 2.159 54.167 52.037 -0.048 0.000 0.647 108 A CB -1.951 17.021 19.000 -0.046 0.000 0.825 108 A HN 0.306 nan 8.150 nan 0.000 0.456 109 P HA -0.079 nan 4.420 nan 0.000 0.230 109 P C 0.622 177.676 177.300 -0.409 0.000 1.158 109 P CA 1.081 63.974 63.100 -0.345 0.000 0.769 109 P CB -0.081 31.322 31.700 -0.495 0.000 0.807 110 H N -2.185 116.870 119.070 -0.025 0.000 2.652 110 H HA 0.217 4.773 4.556 -0.000 0.000 0.274 110 H C 1.759 177.070 175.328 -0.027 0.000 1.021 110 H CA -0.159 55.873 56.048 -0.027 0.000 1.187 110 H CB 0.306 30.048 29.762 -0.033 0.000 1.505 110 H HN 0.084 nan 8.280 nan 0.000 0.530 111 I N 1.194 121.794 120.570 0.050 0.000 2.202 111 I HA -0.202 3.967 4.170 -0.000 0.000 0.242 111 I C 1.686 177.812 176.117 0.015 0.000 1.091 111 I CA 1.164 62.479 61.300 0.026 0.000 1.368 111 I CB -0.481 37.521 38.000 0.003 0.000 1.058 111 I HN 0.086 nan 8.210 nan 0.000 0.410 112 D N 1.046 121.449 120.400 0.005 0.000 2.178 112 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 112 D C 2.246 178.552 176.300 0.009 0.000 0.980 112 D CA 1.372 55.373 54.000 0.002 0.000 0.842 112 D CB 0.016 40.812 40.800 -0.006 0.000 0.948 112 D HN 0.295 nan 8.370 nan 0.000 0.472 113 A N 0.638 123.471 122.820 0.022 0.000 1.902 113 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 113 A C 2.278 179.871 177.584 0.014 0.000 1.181 113 A CA 1.326 53.378 52.037 0.025 0.000 0.623 113 A CB -0.531 18.500 19.000 0.052 0.000 0.818 113 A HN 0.149 nan 8.150 nan 0.000 0.443 114 M N -1.121 118.488 119.600 0.016 0.000 2.080 114 M HA -0.202 4.278 4.480 -0.000 0.000 0.260 114 M C 2.422 178.719 176.300 -0.006 0.000 1.068 114 M CA 1.852 57.151 55.300 -0.001 0.000 1.109 114 M CB -0.390 32.209 32.600 -0.002 0.000 1.342 114 M HN 0.352 nan 8.290 nan 0.000 0.405 115 R N 0.130 120.628 120.500 -0.002 0.000 2.081 115 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 115 R C 2.386 178.683 176.300 -0.005 0.000 1.131 115 R CA 1.513 57.611 56.100 -0.004 0.000 0.960 115 R CB -0.617 29.681 30.300 -0.003 0.000 0.856 115 R HN 0.403 nan 8.270 nan 0.000 0.436 116 A N 1.675 124.494 122.820 -0.002 0.000 1.883 116 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 116 A C 1.750 179.330 177.584 -0.006 0.000 1.186 116 A CA 1.688 53.723 52.037 -0.003 0.000 0.624 116 A CB -0.518 18.481 19.000 -0.001 0.000 0.822 116 A HN 0.258 nan 8.150 nan 0.000 0.444 117 N N 0.183 118.878 118.700 -0.008 0.000 2.069 117 N HA -0.127 4.613 4.740 -0.000 0.000 0.191 117 N C 1.636 177.136 175.510 -0.016 0.000 1.031 117 N CA 1.765 54.807 53.050 -0.014 0.000 0.852 117 N CB -0.523 37.953 38.487 -0.019 0.000 1.018 117 N HN 0.578 nan 8.380 nan 0.000 0.423 118 I N 1.005 121.566 120.570 -0.016 0.000 2.252 118 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 118 I C 2.316 178.424 176.117 -0.014 0.000 1.102 118 I CA 0.979 62.268 61.300 -0.017 0.000 1.385 118 I CB -0.321 37.669 38.000 -0.017 0.000 1.064 118 I HN 0.056 nan 8.210 nan 0.000 0.414 119 A N 0.803 123.618 122.820 -0.009 0.000 1.908 119 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 119 A C 2.530 180.111 177.584 -0.005 0.000 1.181 119 A CA 2.129 54.163 52.037 -0.005 0.000 0.627 119 A CB -0.932 18.067 19.000 -0.003 0.000 0.818 119 A HN 0.442 nan 8.150 nan 0.000 0.445 120 A N -0.230 122.586 122.820 -0.007 0.000 1.898 120 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 120 A C 1.753 179.332 177.584 -0.008 0.000 1.181 120 A CA 1.825 53.858 52.037 -0.006 0.000 0.620 120 A CB -0.538 18.458 19.000 -0.007 0.000 0.819 120 A HN 0.451 nan 8.150 nan 0.000 0.442 121 D N -0.001 120.392 120.400 -0.013 0.000 2.178 121 D HA -0.057 4.583 4.640 -0.000 0.000 0.202 121 D C 1.583 177.874 176.300 -0.015 0.000 0.974 121 D CA 0.922 54.913 54.000 -0.016 0.000 0.841 121 D CB -0.199 40.587 40.800 -0.023 0.000 0.953 121 D HN 0.456 nan 8.370 nan 0.000 0.478 122 L N 0.029 121.244 121.223 -0.014 0.000 2.592 122 L HA 0.065 4.405 4.340 -0.000 0.000 0.227 122 L C 0.137 177.006 176.870 -0.002 0.000 1.127 122 L CA -0.117 54.716 54.840 -0.012 0.000 0.884 122 L CB -0.054 41.996 42.059 -0.015 0.000 1.065 122 L HN -0.099 nan 8.230 nan 0.000 0.457 123 D N 1.187 121.587 120.400 -0.001 0.000 2.699 123 D HA -0.205 4.435 4.640 -0.000 0.000 0.239 123 D C -0.537 175.767 176.300 0.007 0.000 1.136 123 D CA 0.743 54.746 54.000 0.004 0.000 0.668 123 D CB -0.927 39.877 40.800 0.007 0.000 1.060 123 D HN 0.176 nan 8.370 nan 0.000 0.429 124 L N 0.012 121.238 121.223 0.005 0.000 2.333 124 L HA 0.653 4.992 4.340 -0.000 0.000 0.269 124 L C -1.732 175.142 176.870 0.006 0.000 1.010 124 L CA -1.962 52.883 54.840 0.008 0.000 0.818 124 L CB 1.802 43.865 42.059 0.008 0.000 1.306 124 L HN -0.091 nan 8.230 nan 0.000 0.430 125 P HA 0.127 nan 4.420 nan 0.000 0.274 125 P C 0.776 178.079 177.300 0.005 0.000 1.231 125 P CA -0.374 62.730 63.100 0.007 0.000 0.790 125 P CB 0.988 32.694 31.700 0.009 0.000 0.951 126 L N 0.980 122.205 121.223 0.003 0.000 2.127 126 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 126 L C 1.752 178.623 176.870 0.002 0.000 1.089 126 L CA 1.885 56.726 54.840 0.002 0.000 0.757 126 L CB -0.722 41.337 42.059 0.000 0.000 0.899 126 L HN 0.488 nan 8.230 nan 0.000 0.434 127 D N -0.550 119.853 120.400 0.004 0.000 2.378 127 D HA -0.169 4.471 4.640 -0.000 0.000 0.227 127 D C 1.573 177.877 176.300 0.006 0.000 1.012 127 D CA 0.660 54.663 54.000 0.004 0.000 0.905 127 D CB -0.131 40.672 40.800 0.004 0.000 0.895 127 D HN 0.268 nan 8.370 nan 0.000 0.532 128 R N -0.394 120.111 120.500 0.008 0.000 2.509 128 R HA 0.313 4.653 4.340 -0.000 0.000 0.300 128 R C -0.612 175.692 176.300 0.007 0.000 0.985 128 R CA -0.154 55.953 56.100 0.011 0.000 1.092 128 R CB 1.454 31.764 30.300 0.017 0.000 1.237 128 R HN 0.004 nan 8.270 nan 0.000 0.546 129 V N 0.898 120.814 119.914 0.003 0.000 2.577 129 V HA 0.328 4.447 4.120 -0.000 0.000 0.303 129 V C -1.008 175.085 176.094 -0.002 0.000 1.042 129 V CA -1.049 61.251 62.300 -0.000 0.000 0.872 129 V CB 2.010 33.832 31.823 -0.002 0.000 0.998 129 V HN 0.124 nan 8.190 nan 0.000 0.423 130 N N 2.628 121.327 118.700 -0.002 0.000 2.242 130 N HA 0.799 5.539 4.740 -0.000 0.000 0.292 130 N C -1.733 173.775 175.510 -0.004 0.000 1.125 130 N CA -0.355 52.693 53.050 -0.003 0.000 0.783 130 N CB 2.429 40.914 38.487 -0.003 0.000 1.558 130 N HN 0.380 nan 8.380 nan 0.000 0.472 131 V N 2.361 122.272 119.914 -0.005 0.000 2.623 131 V HA 0.492 4.612 4.120 -0.000 0.000 0.304 131 V C -0.751 175.340 176.094 -0.005 0.000 1.054 131 V CA -0.774 61.523 62.300 -0.006 0.000 0.882 131 V CB 1.720 33.539 31.823 -0.007 0.000 1.002 131 V HN 0.604 nan 8.190 nan 0.000 0.424 132 K N 2.845 123.242 120.400 -0.005 0.000 2.259 132 K HA 0.915 5.235 4.320 -0.000 0.000 0.249 132 K C -0.615 175.981 176.600 -0.008 0.000 0.942 132 K CA -0.673 55.610 56.287 -0.006 0.000 0.816 132 K CB 2.800 35.298 32.500 -0.004 0.000 1.155 132 K HN 0.774 nan 8.250 nan 0.000 0.428 133 A N 2.439 125.253 122.820 -0.009 0.000 2.355 133 A HA 0.643 4.963 4.320 -0.000 0.000 0.317 133 A C -1.025 176.552 177.584 -0.013 0.000 1.094 133 A CA -0.742 51.288 52.037 -0.012 0.000 0.764 133 A CB 0.914 19.906 19.000 -0.013 0.000 1.230 133 A HN 0.476 nan 8.150 nan 0.000 0.448 134 K N 1.128 121.520 120.400 -0.014 0.000 2.498 134 K HA 0.549 4.869 4.320 -0.000 0.000 0.254 134 K C -0.059 176.530 176.600 -0.018 0.000 0.933 134 K CA -0.370 55.909 56.287 -0.014 0.000 0.806 134 K CB 1.984 34.478 32.500 -0.010 0.000 1.301 134 K HN 0.935 nan 8.250 nan 0.000 0.432 135 T N -1.657 112.886 114.554 -0.018 0.000 2.824 135 T HA 0.243 4.593 4.350 -0.000 0.000 0.277 135 T C 0.626 175.312 174.700 -0.024 0.000 0.975 135 T CA -0.254 61.834 62.100 -0.021 0.000 0.966 135 T CB 0.725 69.583 68.868 -0.017 0.000 1.054 135 T HN 0.412 nan 8.240 nan 0.000 0.533 136 N N 0.130 118.812 118.700 -0.031 0.000 2.273 136 N HA 0.118 4.858 4.740 -0.000 0.000 0.231 136 N C -0.331 175.156 175.510 -0.037 0.000 1.134 136 N CA -0.118 52.905 53.050 -0.044 0.000 0.856 136 N CB -0.356 38.086 38.487 -0.075 0.000 1.068 136 N HN 0.635 nan 8.380 nan 0.000 0.510 137 E N 0.434 120.620 120.200 -0.024 0.000 2.328 137 E HA -0.296 4.054 4.350 -0.000 0.000 0.233 137 E C 0.016 176.605 176.600 -0.018 0.000 1.219 137 E CA 0.625 57.015 56.400 -0.018 0.000 0.717 137 E CB -1.103 28.586 29.700 -0.017 0.000 1.210 137 E HN 0.380 nan 8.360 nan 0.000 0.381 138 K N -1.671 118.719 120.400 -0.018 0.000 3.274 138 K HA -0.201 4.119 4.320 -0.000 0.000 0.300 138 K C -0.251 176.336 176.600 -0.021 0.000 1.230 138 K CA 1.163 57.443 56.287 -0.013 0.000 0.884 138 K CB -1.113 31.385 32.500 -0.003 0.000 1.242 138 K HN 0.381 nan 8.250 nan 0.000 0.467 139 L N 0.050 121.249 121.223 -0.040 0.000 2.325 139 L HA 0.551 4.891 4.340 -0.000 0.000 0.279 139 L C 1.468 178.280 176.870 -0.096 0.000 1.054 139 L CA 0.307 55.115 54.840 -0.053 0.000 0.804 139 L CB 1.258 43.284 42.059 -0.055 0.000 1.200 139 L HN 0.378 nan 8.230 nan 0.000 0.436 140 G N 1.678 110.431 108.800 -0.078 0.000 2.692 140 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.248 140 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.248 140 G C 0.240 175.090 174.900 -0.084 0.000 1.340 140 G CA 0.685 45.718 45.100 -0.110 0.000 0.896 140 G HN 0.875 nan 8.290 nan 0.000 0.570 141 Y N -1.269 119.048 120.300 0.028 0.000 2.207 141 Y HA 0.134 4.683 4.550 -0.000 0.000 0.287 141 Y C 2.746 178.665 175.900 0.032 0.000 1.156 141 Y CA 1.757 59.875 58.100 0.031 0.000 1.182 141 Y CB -0.698 37.781 38.460 0.033 0.000 0.979 141 Y HN 0.368 nan 8.280 nan 0.000 0.521 142 L N 0.678 121.767 121.223 -0.224 0.000 2.056 142 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 142 L C 2.810 179.661 176.870 -0.031 0.000 1.078 142 L CA 1.215 56.015 54.840 -0.067 0.000 0.749 142 L CB -1.127 40.837 42.059 -0.159 0.000 0.901 142 L HN 0.495 nan 8.230 nan 0.000 0.433 143 G N -0.081 108.678 108.800 -0.068 0.000 2.432 143 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 143 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 143 G C 1.683 176.590 174.900 0.012 0.000 1.135 143 G CA 0.236 45.319 45.100 -0.028 0.000 0.767 143 G HN 0.314 nan 8.290 nan 0.000 0.550 144 R N -0.048 120.472 120.500 0.034 0.000 2.310 144 R HA 0.222 4.562 4.340 -0.000 0.000 0.202 144 R C 1.521 177.868 176.300 0.078 0.000 0.933 144 R CA 0.380 56.514 56.100 0.057 0.000 1.054 144 R CB 0.178 30.519 30.300 0.068 0.000 0.985 144 R HN 0.317 nan 8.270 nan 0.000 0.489 145 G N 1.915 110.766 108.800 0.085 0.000 2.246 145 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.273 145 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.273 145 G C 0.339 175.316 174.900 0.128 0.000 1.055 145 G CA 0.424 45.590 45.100 0.110 0.000 0.851 145 G HN 0.459 nan 8.290 nan 0.000 0.500 146 E N -0.834 119.453 120.200 0.145 0.000 2.400 146 E HA 0.374 4.724 4.350 -0.000 0.000 0.195 146 E C 1.528 178.214 176.600 0.143 0.000 1.012 146 E CA 0.589 57.073 56.400 0.140 0.000 0.875 146 E CB 0.480 30.271 29.700 0.150 0.000 0.859 146 E HN 0.740 nan 8.360 nan 0.000 0.498 147 G N 0.209 109.122 108.800 0.189 0.000 2.645 147 G HA2 0.618 4.578 3.960 -0.000 0.000 0.292 147 G HA3 0.618 4.578 3.960 -0.000 0.000 0.292 147 G C -1.580 173.405 174.900 0.142 0.000 1.415 147 G CA -0.778 44.419 45.100 0.162 0.000 0.785 147 G HN -0.023 nan 8.290 nan 0.000 0.483 148 I N 0.320 120.953 120.570 0.106 0.000 2.569 148 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 148 I C -0.557 175.584 176.117 0.041 0.000 1.088 148 I CA -0.599 60.733 61.300 0.054 0.000 1.047 148 I CB 2.560 40.563 38.000 0.006 0.000 1.237 148 I HN 0.612 nan 8.210 nan 0.000 0.421 149 E N 4.675 124.884 120.200 0.016 0.000 2.221 149 E HA 0.821 5.171 4.350 -0.000 0.000 0.268 149 E C -1.457 175.106 176.600 -0.061 0.000 0.933 149 E CA -0.660 55.714 56.400 -0.044 0.000 0.809 149 E CB 2.235 31.940 29.700 0.009 0.000 1.190 149 E HN 0.708 nan 8.360 nan 0.000 0.406 150 A N 3.281 126.032 122.820 -0.116 0.000 2.435 150 A HA 0.511 4.831 4.320 -0.000 0.000 0.304 150 A C -1.247 176.305 177.584 -0.052 0.000 1.064 150 A CA -0.652 51.346 52.037 -0.065 0.000 0.727 150 A CB 1.800 20.769 19.000 -0.051 0.000 1.284 150 A HN 0.658 nan 8.150 nan 0.000 0.415 151 Q N -0.289 119.519 119.800 0.014 0.000 2.375 151 Q HA 0.734 5.074 4.340 -0.000 0.000 0.271 151 Q C -0.746 175.281 176.000 0.044 0.000 1.074 151 Q CA -0.735 55.108 55.803 0.066 0.000 0.808 151 Q CB 2.633 31.423 28.738 0.087 0.000 1.327 151 Q HN 1.132 nan 8.270 nan 0.000 0.441 152 A N 0.848 123.701 122.820 0.055 0.000 2.539 152 A HA 0.935 5.255 4.320 -0.000 0.000 0.296 152 A C -1.747 175.858 177.584 0.034 0.000 1.073 152 A CA -0.462 51.596 52.037 0.034 0.000 0.700 152 A CB 1.817 20.832 19.000 0.025 0.000 1.296 152 A HN 0.681 nan 8.150 nan 0.000 0.405 153 A N 0.075 122.907 122.820 0.020 0.000 2.414 153 A HA 0.945 5.265 4.320 -0.000 0.000 0.306 153 A C -0.324 177.263 177.584 0.006 0.000 1.054 153 A CA 0.029 52.075 52.037 0.015 0.000 0.724 153 A CB 1.441 20.449 19.000 0.013 0.000 1.267 153 A HN 2.513 nan 8.150 nan 0.000 0.418 154 A N 1.141 123.963 122.820 0.002 0.000 2.449 154 A HA 0.727 5.047 4.320 -0.000 0.000 0.302 154 A C -1.475 176.115 177.584 0.009 0.000 1.048 154 A CA -0.425 51.611 52.037 -0.001 0.000 0.708 154 A CB 1.312 20.299 19.000 -0.021 0.000 1.274 154 A HN 1.629 nan 8.150 nan 0.000 0.410 155 L N 3.148 124.389 121.223 0.030 0.000 2.322 155 L HA 0.802 5.142 4.340 -0.000 0.000 0.281 155 L C -0.293 176.638 176.870 0.102 0.000 1.014 155 L CA -0.345 54.538 54.840 0.073 0.000 0.815 155 L CB 1.760 43.868 42.059 0.081 0.000 1.247 155 L HN 1.016 nan 8.230 nan 0.000 0.421 156 V N 3.099 123.084 119.914 0.119 0.000 3.126 156 V HA 0.868 4.987 4.120 -0.000 0.000 0.314 156 V C -1.357 174.848 176.094 0.185 0.000 1.138 156 V CA -0.805 61.570 62.300 0.126 0.000 1.034 156 V CB 1.889 33.726 31.823 0.023 0.000 1.075 156 V HN 0.644 nan 8.190 nan 0.000 0.442 157 V N 1.427 121.429 119.914 0.147 0.000 2.789 157 V HA 0.767 4.887 4.120 -0.000 0.000 0.311 157 V C -0.096 176.058 176.094 0.100 0.000 1.073 157 V CA -0.586 61.697 62.300 -0.029 0.000 0.921 157 V CB 2.030 33.595 31.823 -0.429 0.000 1.009 157 V HN 1.266 nan 8.190 nan 0.000 0.426 158 R N 0.000 120.501 120.500 0.002 0.000 2.786 158 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 158 R CA 0.000 55.938 56.100 -0.270 0.000 0.921 158 R CB 0.000 30.065 30.300 -0.392 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535