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 2j1t_1_A DATA FIRST_RESID 14 DATA SEQUENCE GNLNIAYAKP TTQSSVDYNG DPNRAVDGNR NGNFNSGSVT HTRADNPSWW DATA SEQUENCE EVDLKKMDKV GLVKIYNRTD AETQRLSNFD VILYDNNRNE VAKKHVNNLS DATA SEQUENCE GESVSLDFKE KGARYIKVKL LTSGVPLSLA EVEVFR 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 14 G C 0.000 174.914 174.900 0.024 0.000 0.946 14 G CA 0.000 45.106 45.100 0.010 0.000 0.502 15 N N -0.176 118.562 118.700 0.062 0.000 2.328 15 N HA 0.634 5.371 4.740 -0.005 0.000 0.299 15 N C -0.813 174.877 175.510 0.300 0.000 1.179 15 N CA -0.861 52.270 53.050 0.135 0.000 0.793 15 N CB 2.356 40.875 38.487 0.053 0.000 1.366 15 N HN 0.083 nan 8.380 nan 0.000 0.493 16 L N 1.774 123.149 121.223 0.254 0.000 2.433 16 L HA 0.228 4.565 4.340 -0.005 0.000 0.275 16 L C -0.268 176.717 176.870 0.191 0.000 1.128 16 L CA -0.055 54.896 54.840 0.186 0.000 0.875 16 L CB -0.391 41.738 42.059 0.116 0.000 1.171 16 L HN 0.555 nan 8.230 nan 0.000 0.463 17 N N 5.130 123.852 118.700 0.037 0.000 2.482 17 N HA 0.084 4.820 4.740 -0.005 0.000 0.242 17 N C 0.984 176.427 175.510 -0.112 0.000 1.100 17 N CA -0.277 52.594 53.050 -0.298 0.000 0.946 17 N CB 0.239 38.593 38.487 -0.222 0.000 1.227 17 N HN 0.702 nan 8.380 nan 0.000 0.508 18 I N 0.503 120.996 120.570 -0.128 0.000 3.176 18 I HA 0.068 4.234 4.170 -0.005 0.000 0.275 18 I C 1.313 177.421 176.117 -0.015 0.000 1.298 18 I CA 0.624 61.904 61.300 -0.033 0.000 1.445 18 I CB -0.066 37.919 38.000 -0.025 0.000 1.075 18 I HN 0.359 nan 8.210 nan 0.000 0.482 19 A N 0.614 123.418 122.820 -0.028 0.000 2.072 19 A HA -0.018 4.299 4.320 -0.005 0.000 0.216 19 A C 1.139 178.767 177.584 0.074 0.000 1.156 19 A CA -0.120 51.938 52.037 0.034 0.000 0.701 19 A CB -0.652 18.393 19.000 0.075 0.000 0.816 19 A HN 0.589 nan 8.150 nan 0.000 0.458 20 Y N 0.768 121.056 120.300 -0.021 0.000 2.805 20 Y HA 0.150 4.697 4.550 -0.004 0.000 0.331 20 Y C 1.152 177.060 175.900 0.014 0.000 1.241 20 Y CA 0.188 58.289 58.100 0.003 0.000 1.546 20 Y CB 0.142 38.596 38.460 -0.010 0.000 1.248 20 Y HN 0.759 nan 8.280 nan 0.000 0.559 21 A N 3.201 125.611 122.820 -0.682 0.000 2.861 21 A HA -0.255 4.062 4.320 -0.005 0.000 0.261 21 A C 0.622 178.083 177.584 -0.206 0.000 1.351 21 A CA 1.070 52.791 52.037 -0.527 0.000 0.904 21 A CB -1.896 16.686 19.000 -0.696 0.000 1.076 21 A HN 0.588 nan 8.150 nan 0.000 0.729 22 K N -0.211 120.120 120.400 -0.114 0.000 2.168 22 K HA 0.452 4.769 4.320 -0.005 0.000 0.258 22 K C -2.530 174.036 176.600 -0.057 0.000 1.010 22 K CA -1.941 54.308 56.287 -0.064 0.000 0.929 22 K CB -0.115 32.361 32.500 -0.041 0.000 0.998 22 K HN 0.244 nan 8.250 nan 0.000 0.479 23 P HA 0.020 nan 4.420 nan 0.000 0.265 23 P C -0.400 176.857 177.300 -0.071 0.000 1.193 23 P CA 0.110 63.182 63.100 -0.047 0.000 0.765 23 P CB 0.334 32.014 31.700 -0.033 0.000 0.823 24 T N -1.076 113.431 114.554 -0.079 0.000 2.906 24 T HA 0.820 5.167 4.350 -0.005 0.000 0.295 24 T C -0.435 174.179 174.700 -0.143 0.000 1.075 24 T CA -0.677 61.309 62.100 -0.189 0.000 1.005 24 T CB 1.724 70.512 68.868 -0.133 0.000 1.136 24 T HN 0.488 nan 8.240 nan 0.000 0.498 25 T N -1.052 113.370 114.554 -0.220 0.000 2.864 25 T HA 0.809 5.155 4.350 -0.005 0.000 0.299 25 T C -1.178 173.448 174.700 -0.123 0.000 1.166 25 T CA -0.896 61.160 62.100 -0.073 0.000 1.007 25 T CB 2.162 71.079 68.868 0.082 0.000 1.219 25 T HN 1.150 nan 8.240 nan 0.000 0.506 26 Q N -0.278 119.399 119.800 -0.205 0.000 2.707 26 Q HA 0.554 4.891 4.340 -0.005 0.000 0.307 26 Q C 0.637 175.959 176.000 -1.130 0.000 0.934 26 Q CA -0.568 54.887 55.803 -0.580 0.000 0.753 26 Q CB 0.909 29.561 28.738 -0.142 0.000 1.478 26 Q HN 0.657 nan 8.270 nan 0.000 0.458 27 S N -0.030 114.713 115.700 -1.596 0.000 2.399 27 S HA -0.018 4.449 4.470 -0.005 0.000 0.231 27 S C 0.783 175.089 174.600 -0.490 0.000 1.022 27 S CA 1.057 58.489 58.200 -1.282 0.000 0.983 27 S CB -0.487 62.004 63.200 -1.182 0.000 0.803 27 S HN 0.929 nan 8.310 nan 0.000 0.480 28 S N -1.320 114.173 115.700 -0.346 0.000 2.683 28 S HA 0.650 5.117 4.470 -0.005 0.000 0.269 28 S C -1.466 173.076 174.600 -0.097 0.000 1.165 28 S CA -0.849 57.252 58.200 -0.165 0.000 0.840 28 S CB 1.347 64.478 63.200 -0.115 0.000 1.169 28 S HN 0.349 nan 8.310 nan 0.000 0.490 29 V N 1.165 121.051 119.914 -0.046 0.000 2.656 29 V HA 0.784 4.901 4.120 -0.005 0.000 0.307 29 V C -1.249 174.841 176.094 -0.007 0.000 1.051 29 V CA -0.379 61.925 62.300 0.008 0.000 0.893 29 V CB 1.753 33.585 31.823 0.015 0.000 0.999 29 V HN 0.984 nan 8.190 nan 0.000 0.426 30 D N 1.157 121.579 120.400 0.038 0.000 2.601 30 D HA 0.523 5.160 4.640 -0.005 0.000 0.230 30 D C -0.426 175.833 176.300 -0.069 0.000 1.106 30 D CA -0.387 53.537 54.000 -0.125 0.000 0.873 30 D CB 1.448 42.156 40.800 -0.153 0.000 1.515 30 D HN 0.556 nan 8.370 nan 0.000 0.468 31 Y N 1.435 121.668 120.300 -0.112 0.000 4.079 31 Y HA -0.340 4.210 4.550 0.000 0.000 0.223 31 Y C 0.839 176.808 175.900 0.115 0.000 1.155 31 Y CA 0.584 58.662 58.100 -0.037 0.000 1.805 31 Y CB -1.950 36.399 38.460 -0.185 0.000 1.571 31 Y HN 0.494 nan 8.280 nan 0.000 0.654 32 N N -2.707 116.078 118.700 0.142 0.000 2.741 32 N HA -0.169 4.567 4.740 -0.005 0.000 0.251 32 N C 0.636 176.236 175.510 0.149 0.000 1.112 32 N CA 1.200 54.316 53.050 0.109 0.000 0.750 32 N CB -1.270 37.260 38.487 0.071 0.000 1.119 32 N HN 0.790 nan 8.380 nan 0.000 0.561 33 G N 0.597 109.554 108.800 0.263 0.000 3.316 33 G HA2 0.142 4.099 3.960 -0.005 0.000 0.255 33 G HA3 0.142 4.099 3.960 -0.005 0.000 0.255 33 G C 0.185 175.207 174.900 0.203 0.000 0.880 33 G CA -0.286 45.002 45.100 0.313 0.000 1.956 33 G HN 0.178 nan 8.290 nan 0.000 0.634 34 D N 1.826 122.304 120.400 0.129 0.000 2.400 34 D HA 0.034 4.671 4.640 -0.005 0.000 0.238 34 D C -1.146 175.246 176.300 0.154 0.000 1.157 34 D CA -1.079 52.986 54.000 0.108 0.000 0.889 34 D CB 1.842 42.683 40.800 0.068 0.000 1.199 34 D HN 0.139 nan 8.370 nan 0.000 0.436 35 P HA -0.128 nan 4.420 nan 0.000 0.223 35 P C 0.778 178.307 177.300 0.381 0.000 1.151 35 P CA 0.971 64.286 63.100 0.358 0.000 0.787 35 P CB -0.090 31.739 31.700 0.216 0.000 0.788 36 N N 0.160 118.974 118.700 0.190 0.000 2.520 36 N HA -0.108 4.629 4.740 -0.005 0.000 0.185 36 N C 1.733 177.313 175.510 0.117 0.000 1.068 36 N CA 0.136 53.269 53.050 0.138 0.000 0.911 36 N CB -0.468 38.048 38.487 0.048 0.000 0.961 36 N HN 0.059 nan 8.380 nan 0.000 0.446 37 R N 0.080 120.647 120.500 0.112 0.000 2.237 37 R HA 0.032 4.369 4.340 -0.005 0.000 0.219 37 R C 1.806 178.131 176.300 0.042 0.000 1.080 37 R CA 1.075 57.208 56.100 0.055 0.000 0.995 37 R CB -0.099 30.219 30.300 0.031 0.000 0.875 37 R HN 0.358 nan 8.270 nan 0.000 0.462 38 A N 0.697 123.562 122.820 0.075 0.000 2.251 38 A HA 0.033 4.350 4.320 -0.005 0.000 0.209 38 A C 1.431 179.066 177.584 0.087 0.000 1.187 38 A CA 0.495 52.516 52.037 -0.027 0.000 0.823 38 A CB 0.326 19.087 19.000 -0.398 0.000 0.846 38 A HN 0.193 nan 8.150 nan 0.000 0.486 39 V N -2.604 117.394 119.914 0.140 0.000 2.909 39 V HA 0.224 4.341 4.120 -0.005 0.000 0.362 39 V C 0.193 176.299 176.094 0.020 0.000 1.356 39 V CA 0.323 62.690 62.300 0.111 0.000 1.195 39 V CB 0.012 31.909 31.823 0.124 0.000 1.256 39 V HN 0.373 nan 8.190 nan 0.000 0.567 40 D N 0.559 120.996 120.400 0.062 0.000 2.328 40 D HA 0.259 4.896 4.640 -0.005 0.000 0.221 40 D C 1.616 178.062 176.300 0.244 0.000 1.072 40 D CA 0.554 54.600 54.000 0.076 0.000 0.850 40 D CB 0.394 41.216 40.800 0.036 0.000 0.922 40 D HN 0.975 nan 8.370 nan 0.000 0.516 41 G N 0.400 109.380 108.800 0.299 0.000 2.159 41 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.256 41 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.256 41 G C -0.018 174.904 174.900 0.036 0.000 0.977 41 G CA 0.098 45.316 45.100 0.196 0.000 0.652 41 G HN 0.617 nan 8.290 nan 0.000 0.531 42 N N -0.239 118.468 118.700 0.011 0.000 2.443 42 N HA 0.496 5.232 4.740 -0.005 0.000 0.269 42 N C 1.143 176.591 175.510 -0.103 0.000 0.985 42 N CA -0.936 52.087 53.050 -0.044 0.000 0.921 42 N CB 0.756 39.229 38.487 -0.024 0.000 1.195 42 N HN 0.242 nan 8.380 nan 0.000 0.492 43 R N 1.868 122.265 120.500 -0.172 0.000 2.313 43 R HA 0.094 4.431 4.340 -0.005 0.000 0.199 43 R C 0.214 176.437 176.300 -0.129 0.000 0.958 43 R CA -0.041 55.894 56.100 -0.275 0.000 1.047 43 R CB -0.200 29.809 30.300 -0.484 0.000 0.955 43 R HN 0.589 nan 8.270 nan 0.000 0.481 44 N N 0.343 118.996 118.700 -0.078 0.000 2.411 44 N HA -0.071 4.666 4.740 -0.005 0.000 0.261 44 N C 0.803 176.301 175.510 -0.020 0.000 1.248 44 N CA -0.192 52.835 53.050 -0.039 0.000 0.885 44 N CB 0.750 39.214 38.487 -0.039 0.000 1.062 44 N HN 0.183 nan 8.380 nan 0.000 0.471 45 G N 2.698 111.503 108.800 0.008 0.000 3.088 45 G HA2 -0.109 3.848 3.960 -0.005 0.000 0.217 45 G HA3 -0.109 3.848 3.960 -0.005 0.000 0.217 45 G C 0.371 175.298 174.900 0.045 0.000 1.159 45 G CA -0.260 44.859 45.100 0.032 0.000 0.760 45 G HN 0.593 nan 8.290 nan 0.000 0.550 46 N N 0.702 119.418 118.700 0.026 0.000 2.420 46 N HA 0.058 4.795 4.740 -0.005 0.000 0.262 46 N C 0.764 176.297 175.510 0.038 0.000 1.144 46 N CA -0.726 52.348 53.050 0.039 0.000 0.952 46 N CB 0.494 38.990 38.487 0.015 0.000 1.081 46 N HN 0.076 nan 8.380 nan 0.000 0.480 47 F N 4.433 124.374 119.950 -0.016 0.000 2.202 47 F HA -0.143 4.380 4.527 -0.007 0.000 0.301 47 F C 1.526 177.317 175.800 -0.015 0.000 1.082 47 F CA 1.269 59.263 58.000 -0.010 0.000 1.313 47 F CB 0.210 39.203 39.000 -0.012 0.000 1.024 47 F HN 0.517 nan 8.300 nan 0.000 0.495 48 N N 0.013 118.681 118.700 -0.054 0.000 2.550 48 N HA -0.112 4.625 4.740 -0.005 0.000 0.186 48 N C 1.990 177.414 175.510 -0.143 0.000 1.110 48 N CA 1.083 54.069 53.050 -0.106 0.000 0.912 48 N CB -0.405 38.081 38.487 -0.003 0.000 0.968 48 N HN 0.422 nan 8.380 nan 0.000 0.448 49 S N -0.650 114.965 115.700 -0.142 0.000 2.481 49 S HA 0.066 4.533 4.470 -0.005 0.000 0.231 49 S C 1.591 176.103 174.600 -0.147 0.000 0.996 49 S CA 0.915 59.048 58.200 -0.113 0.000 0.942 49 S CB -0.137 63.016 63.200 -0.078 0.000 0.768 49 S HN 0.372 nan 8.310 nan 0.000 0.520 50 G N 0.265 108.914 108.800 -0.252 0.000 2.179 50 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.260 50 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.260 50 G C 0.698 175.491 174.900 -0.178 0.000 0.977 50 G CA 0.442 45.396 45.100 -0.243 0.000 0.641 50 G HN 0.711 nan 8.290 nan 0.000 0.533 51 S N -0.600 115.009 115.700 -0.152 0.000 2.568 51 S HA 0.550 5.017 4.470 -0.005 0.000 0.232 51 S C 0.500 175.063 174.600 -0.062 0.000 0.975 51 S CA 0.497 58.646 58.200 -0.085 0.000 0.949 51 S CB 0.215 63.379 63.200 -0.060 0.000 0.829 51 S HN 0.582 nan 8.310 nan 0.000 0.479 52 V N 2.505 122.370 119.914 -0.082 0.000 2.555 52 V HA 0.447 4.563 4.120 -0.005 0.000 0.302 52 V C 0.617 176.798 176.094 0.145 0.000 1.038 52 V CA -0.939 61.385 62.300 0.040 0.000 0.887 52 V CB 1.563 33.487 31.823 0.168 0.000 0.991 52 V HN 0.475 nan 8.190 nan 0.000 0.434 53 T N 0.503 115.133 114.554 0.128 0.000 2.754 53 T HA 0.426 4.773 4.350 -0.005 0.000 0.286 53 T C -0.391 174.506 174.700 0.327 0.000 0.997 53 T CA -0.242 61.973 62.100 0.192 0.000 0.982 53 T CB 0.966 69.880 68.868 0.077 0.000 1.027 53 T HN 0.798 nan 8.240 nan 0.000 0.529 54 H N 0.403 119.584 119.070 0.184 0.000 3.184 54 H HA 0.290 4.842 4.556 -0.007 0.000 0.317 54 H C -0.545 174.823 175.328 0.068 0.000 1.065 54 H CA -0.301 55.815 56.048 0.114 0.000 1.462 54 H CB 1.527 31.383 29.762 0.157 0.000 2.037 54 H HN 1.113 nan 8.280 nan 0.000 0.431 55 T N 1.723 116.346 114.554 0.115 0.000 2.897 55 T HA 0.603 4.950 4.350 -0.005 0.000 0.278 55 T C 0.862 175.649 174.700 0.145 0.000 0.981 55 T CA -0.940 61.199 62.100 0.066 0.000 0.973 55 T CB 1.799 70.619 68.868 -0.079 0.000 1.092 55 T HN 0.495 nan 8.240 nan 0.000 0.543 56 R N -0.125 120.400 120.500 0.042 0.000 2.783 56 R HA 0.529 4.866 4.340 -0.005 0.000 0.276 56 R C 0.406 176.714 176.300 0.014 0.000 1.223 56 R CA -0.428 55.692 56.100 0.034 0.000 1.173 56 R CB 0.037 30.324 30.300 -0.021 0.000 1.157 56 R HN 0.808 nan 8.270 nan 0.000 0.600 57 A N 1.922 124.752 122.820 0.017 0.000 2.922 57 A HA 0.107 4.424 4.320 -0.005 0.000 0.298 57 A C -0.656 176.930 177.584 0.003 0.000 1.588 57 A CA -0.408 51.635 52.037 0.010 0.000 1.288 57 A CB -0.489 18.523 19.000 0.021 0.000 1.130 57 A HN 0.486 nan 8.150 nan 0.000 0.557 58 D N 0.450 120.846 120.400 -0.007 0.000 2.478 58 D HA 0.174 4.811 4.640 -0.005 0.000 0.269 58 D C -0.129 176.193 176.300 0.038 0.000 1.232 58 D CA -0.192 53.808 54.000 0.001 0.000 1.059 58 D CB 0.619 41.394 40.800 -0.042 0.000 1.104 58 D HN 0.415 nan 8.370 nan 0.000 0.566 59 N N 0.754 119.491 118.700 0.063 0.000 2.844 59 N HA 0.262 4.999 4.740 -0.005 0.000 0.268 59 N C -2.665 172.921 175.510 0.126 0.000 1.574 59 N CA -1.232 51.867 53.050 0.082 0.000 0.838 59 N CB 0.383 38.907 38.487 0.062 0.000 1.177 59 N HN 0.115 nan 8.380 nan 0.000 0.495 60 P HA 0.471 nan 4.420 nan 0.000 0.286 60 P C -0.512 176.895 177.300 0.179 0.000 1.292 60 P CA -0.510 62.683 63.100 0.155 0.000 0.842 60 P CB 0.966 32.771 31.700 0.175 0.000 1.207 61 S N 0.480 116.240 115.700 0.099 0.000 2.564 61 S HA 0.451 4.918 4.470 -0.005 0.000 0.278 61 S C -0.260 174.431 174.600 0.152 0.000 1.333 61 S CA -0.326 57.878 58.200 0.008 0.000 1.048 61 S CB -0.141 63.041 63.200 -0.030 0.000 0.900 61 S HN 0.562 nan 8.310 nan 0.000 0.505 62 W N 1.093 122.450 121.300 0.094 0.000 3.066 62 W HA 0.616 5.271 4.660 -0.009 0.000 0.330 62 W C -2.274 174.370 176.519 0.209 0.000 1.253 62 W CA -1.292 56.136 57.345 0.139 0.000 1.187 62 W CB 0.733 30.259 29.460 0.111 0.000 1.434 62 W HN 0.743 nan 8.180 nan 0.000 0.572 63 W N 2.394 123.967 121.300 0.454 0.000 3.127 63 W HA 0.585 5.241 4.660 -0.006 0.000 0.330 63 W C -1.811 174.958 176.519 0.417 0.000 1.187 63 W CA -0.560 56.978 57.345 0.321 0.000 1.198 63 W CB 2.168 31.697 29.460 0.115 0.000 1.408 63 W HN 0.578 nan 8.180 nan 0.000 0.529 64 E N 3.891 123.792 120.200 -0.499 0.000 2.343 64 E HA 0.517 4.864 4.350 -0.005 0.000 0.278 64 E C -2.230 173.722 176.600 -1.080 0.000 0.910 64 E CA -0.849 55.215 56.400 -0.559 0.000 0.757 64 E CB 2.652 32.281 29.700 -0.118 0.000 1.218 64 E HN 0.357 nan 8.360 nan 0.000 0.435 65 V N 2.694 122.171 119.914 -0.728 0.000 2.581 65 V HA 0.423 4.539 4.120 -0.005 0.000 0.303 65 V C -1.322 174.718 176.094 -0.089 0.000 1.041 65 V CA -0.406 61.670 62.300 -0.373 0.000 0.907 65 V CB 1.863 33.604 31.823 -0.137 0.000 0.994 65 V HN 0.748 nan 8.190 nan 0.000 0.442 66 D N 4.734 125.095 120.400 -0.065 0.000 2.414 66 D HA 0.311 4.948 4.640 -0.005 0.000 0.232 66 D C 0.777 176.988 176.300 -0.148 0.000 1.070 66 D CA -0.252 53.693 54.000 -0.091 0.000 0.839 66 D CB 1.513 42.329 40.800 0.026 0.000 1.079 66 D HN 0.496 nan 8.370 nan 0.000 0.521 67 L N 3.313 124.411 121.223 -0.209 0.000 2.551 67 L HA -0.013 4.324 4.340 -0.005 0.000 0.228 67 L C 1.461 178.247 176.870 -0.139 0.000 1.153 67 L CA 0.322 55.076 54.840 -0.144 0.000 0.851 67 L CB -0.369 41.609 42.059 -0.136 0.000 0.959 67 L HN 0.579 nan 8.230 nan 0.000 0.451 68 K N -1.390 118.898 120.400 -0.187 0.000 3.471 68 K HA -0.188 4.129 4.320 -0.005 0.000 0.289 68 K C 0.061 176.579 176.600 -0.137 0.000 0.879 68 K CA 1.518 57.721 56.287 -0.140 0.000 1.257 68 K CB -0.873 31.580 32.500 -0.079 0.000 1.334 68 K HN 0.273 nan 8.250 nan 0.000 0.491 69 K N 0.238 120.556 120.400 -0.137 0.000 2.482 69 K HA 0.443 4.760 4.320 -0.005 0.000 0.257 69 K C -0.375 176.151 176.600 -0.122 0.000 0.969 69 K CA -1.043 55.180 56.287 -0.108 0.000 0.842 69 K CB 1.421 33.882 32.500 -0.064 0.000 1.359 69 K HN -0.154 nan 8.250 nan 0.000 0.441 70 M N 1.850 121.394 119.600 -0.094 0.000 2.251 70 M HA 0.069 4.545 4.480 -0.005 0.000 0.343 70 M C -0.275 175.994 176.300 -0.050 0.000 1.245 70 M CA 0.954 56.209 55.300 -0.074 0.000 1.061 70 M CB -0.216 32.358 32.600 -0.043 0.000 1.723 70 M HN 0.610 nan 8.290 nan 0.000 0.449 71 D N 1.858 122.232 120.400 -0.044 0.000 2.579 71 D HA 0.375 5.012 4.640 -0.005 0.000 0.257 71 D C -1.121 175.175 176.300 -0.006 0.000 1.176 71 D CA -0.513 53.475 54.000 -0.020 0.000 0.914 71 D CB 1.805 42.593 40.800 -0.020 0.000 1.431 71 D HN 0.235 nan 8.370 nan 0.000 0.454 72 K N 1.143 121.552 120.400 0.014 0.000 2.264 72 K HA 0.353 4.670 4.320 -0.005 0.000 0.277 72 K C -0.652 175.978 176.600 0.051 0.000 1.067 72 K CA -0.546 55.759 56.287 0.030 0.000 0.900 72 K CB 1.307 33.829 32.500 0.037 0.000 1.124 72 K HN 0.171 nan 8.250 nan 0.000 0.469 73 V N 2.830 122.776 119.914 0.053 0.000 2.432 73 V HA 0.264 4.380 4.120 -0.005 0.000 0.275 73 V C 1.157 177.349 176.094 0.163 0.000 1.043 73 V CA -0.155 62.198 62.300 0.087 0.000 0.925 73 V CB 1.223 33.058 31.823 0.019 0.000 0.985 73 V HN 0.951 nan 8.190 nan 0.000 0.466 74 G N 4.236 113.154 108.800 0.197 0.000 2.968 74 G HA2 0.353 4.310 3.960 -0.005 0.000 0.206 74 G HA3 0.353 4.310 3.960 -0.005 0.000 0.206 74 G C 0.142 175.206 174.900 0.274 0.000 2.051 74 G CA -0.675 44.551 45.100 0.210 0.000 0.773 74 G HN 0.487 nan 8.290 nan 0.000 0.741 75 L N 1.211 122.599 121.223 0.275 0.000 2.416 75 L HA 0.408 4.745 4.340 -0.005 0.000 0.272 75 L C -0.597 176.529 176.870 0.426 0.000 1.161 75 L CA -0.324 54.694 54.840 0.297 0.000 0.845 75 L CB 1.431 43.616 42.059 0.209 0.000 1.119 75 L HN -0.037 nan 8.230 nan 0.000 0.464 76 V N 4.056 124.190 119.914 0.367 0.000 2.487 76 V HA 0.380 4.497 4.120 -0.005 0.000 0.298 76 V C -0.274 175.979 176.094 0.264 0.000 1.028 76 V CA -0.835 61.671 62.300 0.343 0.000 0.860 76 V CB 1.941 33.999 31.823 0.392 0.000 0.991 76 V HN 0.673 nan 8.190 nan 0.000 0.427 77 K N 5.737 126.294 120.400 0.261 0.000 2.413 77 K HA 0.688 5.005 4.320 -0.005 0.000 0.257 77 K C -1.336 175.286 176.600 0.038 0.000 0.946 77 K CA -0.506 55.847 56.287 0.110 0.000 0.823 77 K CB 2.542 35.152 32.500 0.185 0.000 1.109 77 K HN 0.507 nan 8.250 nan 0.000 0.427 78 I N 3.366 123.868 120.570 -0.113 0.000 2.406 78 I HA 0.302 4.469 4.170 -0.005 0.000 0.290 78 I C -1.003 174.973 176.117 -0.236 0.000 0.999 78 I CA -0.925 60.335 61.300 -0.067 0.000 1.124 78 I CB 0.936 38.951 38.000 0.024 0.000 1.289 78 I HN 0.468 nan 8.210 nan 0.000 0.441 79 Y N 4.621 124.902 120.300 -0.031 0.000 2.331 79 Y HA 0.341 4.888 4.550 -0.006 0.000 0.338 79 Y C 0.404 176.263 175.900 -0.069 0.000 0.992 79 Y CA -0.641 57.443 58.100 -0.027 0.000 1.121 79 Y CB 1.115 39.566 38.460 -0.014 0.000 1.184 79 Y HN 0.500 nan 8.280 nan 0.000 0.469 80 N N 2.299 121.030 118.700 0.053 0.000 2.483 80 N HA 0.169 4.906 4.740 -0.005 0.000 0.269 80 N C -0.262 175.259 175.510 0.018 0.000 1.209 80 N CA -0.602 52.442 53.050 -0.010 0.000 0.969 80 N CB 0.709 39.184 38.487 -0.020 0.000 1.173 80 N HN 0.673 nan 8.380 nan 0.000 0.475 81 R N -0.394 120.101 120.500 -0.009 0.000 2.638 81 R HA -0.048 4.289 4.340 -0.005 0.000 0.268 81 R C 0.553 176.866 176.300 0.021 0.000 1.006 81 R CA 1.124 57.236 56.100 0.020 0.000 1.088 81 R CB 0.201 30.504 30.300 0.005 0.000 0.950 81 R HN 0.839 nan 8.270 nan 0.000 0.419 82 T N -1.871 112.705 114.554 0.036 0.000 2.966 82 T HA -0.021 4.325 4.350 -0.005 0.000 0.254 82 T C 1.023 175.739 174.700 0.026 0.000 0.961 82 T CA 0.146 62.264 62.100 0.030 0.000 0.915 82 T CB 0.121 69.011 68.868 0.035 0.000 1.186 82 T HN 0.753 nan 8.240 nan 0.000 0.505 83 D N 2.383 122.805 120.400 0.036 0.000 2.194 83 D HA 0.296 4.933 4.640 -0.005 0.000 0.204 83 D C 0.811 177.121 176.300 0.016 0.000 0.964 83 D CA 0.526 54.545 54.000 0.031 0.000 0.846 83 D CB 0.161 40.990 40.800 0.048 0.000 0.962 83 D HN 0.636 nan 8.370 nan 0.000 0.490 84 A N -0.542 122.282 122.820 0.007 0.000 2.601 84 A HA 0.400 4.716 4.320 -0.005 0.000 0.291 84 A C -0.691 176.875 177.584 -0.030 0.000 1.075 84 A CA -0.431 51.598 52.037 -0.014 0.000 0.671 84 A CB 1.114 20.098 19.000 -0.027 0.000 1.277 84 A HN -0.030 nan 8.150 nan 0.000 0.417 85 E N -0.189 119.989 120.200 -0.036 0.000 2.476 85 E HA -0.225 4.122 4.350 -0.005 0.000 0.251 85 E C 1.064 177.636 176.600 -0.047 0.000 1.130 85 E CA 1.336 57.707 56.400 -0.048 0.000 0.736 85 E CB -2.463 27.192 29.700 -0.077 0.000 1.298 85 E HN 1.253 nan 8.360 nan 0.000 0.400 86 T N -2.098 112.439 114.554 -0.029 0.000 2.962 86 T HA -0.216 4.130 4.350 -0.005 0.000 0.270 86 T C 1.682 176.369 174.700 -0.021 0.000 1.088 86 T CA 1.359 63.445 62.100 -0.024 0.000 1.127 86 T CB -0.010 68.854 68.868 -0.007 0.000 0.883 86 T HN 0.299 nan 8.240 nan 0.000 0.493 87 Q N 1.666 121.457 119.800 -0.014 0.000 2.436 87 Q HA -0.019 4.318 4.340 -0.005 0.000 0.209 87 Q C 2.031 178.028 176.000 -0.006 0.000 0.965 87 Q CA 0.838 56.641 55.803 -0.001 0.000 0.910 87 Q CB -0.558 28.182 28.738 0.004 0.000 0.980 87 Q HN 0.552 nan 8.270 nan 0.000 0.491 88 R N 0.042 120.520 120.500 -0.037 0.000 2.120 88 R HA 0.005 4.342 4.340 -0.005 0.000 0.234 88 R C 0.634 176.897 176.300 -0.061 0.000 1.123 88 R CA 0.581 56.650 56.100 -0.053 0.000 0.975 88 R CB -0.174 30.066 30.300 -0.099 0.000 0.866 88 R HN 0.136 nan 8.270 nan 0.000 0.446 89 L N 1.804 122.977 121.223 -0.085 0.000 2.399 89 L HA 0.110 4.447 4.340 -0.005 0.000 0.257 89 L C -0.584 176.331 176.870 0.076 0.000 1.236 89 L CA 0.229 54.975 54.840 -0.158 0.000 1.144 89 L CB 0.007 41.912 42.059 -0.257 0.000 1.379 89 L HN 0.036 nan 8.230 nan 0.000 0.414 90 S N 1.207 117.026 115.700 0.198 0.000 2.596 90 S HA 0.480 4.947 4.470 -0.005 0.000 0.270 90 S C -0.099 174.684 174.600 0.305 0.000 1.155 90 S CA -0.795 57.573 58.200 0.279 0.000 0.827 90 S CB 1.230 64.506 63.200 0.127 0.000 1.130 90 S HN 0.423 nan 8.310 nan 0.000 0.467 91 N N 0.110 118.898 118.700 0.146 0.000 2.671 91 N HA -0.164 4.572 4.740 -0.005 0.000 0.261 91 N C -0.723 174.876 175.510 0.147 0.000 1.053 91 N CA 1.249 54.367 53.050 0.114 0.000 0.732 91 N CB -1.913 36.680 38.487 0.177 0.000 0.887 91 N HN 0.941 nan 8.380 nan 0.000 0.546 92 F N -1.440 118.357 119.950 -0.255 0.000 2.613 92 F HA 0.763 5.287 4.527 -0.005 0.000 0.314 92 F C -0.331 175.377 175.800 -0.154 0.000 1.075 92 F CA -1.396 56.540 58.000 -0.107 0.000 0.945 92 F CB 1.223 40.205 39.000 -0.031 0.000 1.310 92 F HN -0.164 nan 8.300 nan 0.000 0.467 93 D N 1.391 121.921 120.400 0.217 0.000 2.181 93 D HA 0.568 5.204 4.640 -0.005 0.000 0.248 93 D C -0.932 175.548 176.300 0.299 0.000 1.020 93 D CA -0.286 53.819 54.000 0.175 0.000 0.891 93 D CB 2.472 43.396 40.800 0.207 0.000 1.187 93 D HN 0.463 nan 8.370 nan 0.000 0.443 94 V N 3.094 123.156 119.914 0.247 0.000 2.378 94 V HA 0.456 4.573 4.120 -0.005 0.000 0.288 94 V C 0.001 176.233 176.094 0.230 0.000 1.016 94 V CA -0.621 61.869 62.300 0.317 0.000 0.840 94 V CB 1.104 33.172 31.823 0.409 0.000 0.994 94 V HN 0.358 nan 8.190 nan 0.000 0.431 95 I N 5.590 126.215 120.570 0.093 0.000 2.465 95 I HA 0.485 4.652 4.170 -0.005 0.000 0.291 95 I C -1.082 174.851 176.117 -0.307 0.000 1.014 95 I CA -0.808 60.410 61.300 -0.137 0.000 1.093 95 I CB 2.130 40.011 38.000 -0.199 0.000 1.267 95 I HN 0.311 nan 8.210 nan 0.000 0.431 96 L N 6.622 127.565 121.223 -0.466 0.000 2.295 96 L HA 0.487 4.824 4.340 -0.005 0.000 0.285 96 L C -0.954 175.645 176.870 -0.452 0.000 1.035 96 L CA -0.262 54.341 54.840 -0.395 0.000 0.806 96 L CB 0.781 42.580 42.059 -0.434 0.000 1.214 96 L HN 0.312 nan 8.230 nan 0.000 0.426 97 Y N 0.631 120.939 120.300 0.013 0.000 2.499 97 Y HA 0.443 4.991 4.550 -0.003 0.000 0.347 97 Y C 0.156 176.126 175.900 0.117 0.000 0.987 97 Y CA -1.314 56.825 58.100 0.066 0.000 1.044 97 Y CB 1.509 40.009 38.460 0.066 0.000 1.245 97 Y HN 0.683 nan 8.280 nan 0.000 0.461 98 D N -0.510 120.036 120.400 0.244 0.000 2.469 98 D HA 0.041 4.678 4.640 -0.005 0.000 0.278 98 D C 0.534 176.956 176.300 0.203 0.000 1.231 98 D CA -0.312 53.777 54.000 0.148 0.000 1.075 98 D CB 0.300 41.150 40.800 0.082 0.000 1.121 98 D HN 0.468 nan 8.370 nan 0.000 0.571 99 N N -1.458 117.305 118.700 0.105 0.000 2.453 99 N HA -0.082 4.654 4.740 -0.005 0.000 0.183 99 N C 0.123 175.719 175.510 0.143 0.000 1.041 99 N CA 0.705 53.817 53.050 0.104 0.000 0.900 99 N CB -0.258 38.248 38.487 0.031 0.000 0.961 99 N HN 0.407 nan 8.380 nan 0.000 0.443 100 N N -0.330 118.437 118.700 0.112 0.000 2.234 100 N HA 0.254 4.990 4.740 -0.005 0.000 0.227 100 N C -0.617 174.914 175.510 0.035 0.000 1.151 100 N CA -0.175 52.912 53.050 0.062 0.000 0.865 100 N CB 0.456 38.965 38.487 0.038 0.000 1.066 100 N HN 0.003 nan 8.380 nan 0.000 0.515 101 R N 0.433 120.978 120.500 0.074 0.000 3.641 101 R HA -0.147 4.190 4.340 -0.005 0.000 0.286 101 R C -1.027 175.340 176.300 0.110 0.000 1.153 101 R CA 0.279 56.363 56.100 -0.028 0.000 0.775 101 R CB -1.827 28.275 30.300 -0.330 0.000 1.215 101 R HN 0.386 nan 8.270 nan 0.000 0.474 102 N N 1.659 120.458 118.700 0.165 0.000 2.514 102 N HA 0.019 4.756 4.740 -0.005 0.000 0.277 102 N C 0.099 175.749 175.510 0.233 0.000 1.126 102 N CA -0.075 53.073 53.050 0.163 0.000 0.978 102 N CB 0.913 39.451 38.487 0.086 0.000 1.106 102 N HN 0.238 nan 8.380 nan 0.000 0.461 103 E N 1.348 121.644 120.200 0.161 0.000 2.299 103 E HA 0.060 4.407 4.350 -0.005 0.000 0.272 103 E C 0.867 177.413 176.600 -0.089 0.000 1.043 103 E CA -0.350 55.984 56.400 -0.109 0.000 0.895 103 E CB 0.563 30.196 29.700 -0.111 0.000 1.011 103 E HN 0.473 nan 8.360 nan 0.000 0.432 104 V N 1.648 121.477 119.914 -0.143 0.000 3.523 104 V HA 0.582 4.698 4.120 -0.005 0.000 0.255 104 V C 0.349 176.413 176.094 -0.050 0.000 1.226 104 V CA 0.597 62.857 62.300 -0.066 0.000 1.092 104 V CB 0.135 31.934 31.823 -0.040 0.000 0.817 104 V HN 0.587 nan 8.190 nan 0.000 0.458 105 A N 0.077 122.843 122.820 -0.089 0.000 2.599 105 A HA 0.770 5.087 4.320 -0.005 0.000 0.294 105 A C -1.042 176.569 177.584 0.044 0.000 1.055 105 A CA -0.479 51.581 52.037 0.038 0.000 0.683 105 A CB 1.700 20.809 19.000 0.182 0.000 1.278 105 A HN 0.414 nan 8.150 nan 0.000 0.412 106 K N 1.050 121.547 120.400 0.161 0.000 2.525 106 K HA 0.629 4.946 4.320 -0.005 0.000 0.254 106 K C -1.543 175.177 176.600 0.200 0.000 0.934 106 K CA -0.507 55.877 56.287 0.163 0.000 0.802 106 K CB 1.671 34.203 32.500 0.054 0.000 1.295 106 K HN 0.663 nan 8.250 nan 0.000 0.433 107 K N 1.902 122.433 120.400 0.218 0.000 2.318 107 K HA 0.261 4.578 4.320 -0.005 0.000 0.249 107 K C -1.430 175.199 176.600 0.049 0.000 0.942 107 K CA -1.070 55.254 56.287 0.063 0.000 0.808 107 K CB 1.695 34.138 32.500 -0.094 0.000 1.189 107 K HN 0.537 nan 8.250 nan 0.000 0.428 108 H N 0.649 119.660 119.070 -0.098 0.000 2.458 108 H HA 0.426 4.979 4.556 -0.006 0.000 0.330 108 H C -1.288 173.870 175.328 -0.283 0.000 1.111 108 H CA -0.548 55.401 56.048 -0.165 0.000 1.245 108 H CB 1.026 30.723 29.762 -0.108 0.000 1.456 108 H HN 0.160 nan 8.280 nan 0.000 0.488 109 V N 5.684 124.969 119.914 -1.049 0.000 2.409 109 V HA 0.116 4.233 4.120 -0.005 0.000 0.291 109 V C 0.203 175.781 176.094 -0.862 0.000 1.020 109 V CA -0.764 60.984 62.300 -0.921 0.000 0.848 109 V CB 1.544 32.558 31.823 -1.348 0.000 0.990 109 V HN 0.873 nan 8.190 nan 0.000 0.430 110 N N 2.977 121.485 118.700 -0.321 0.000 2.173 110 N HA 0.019 4.756 4.740 -0.005 0.000 0.184 110 N C 0.454 175.943 175.510 -0.035 0.000 1.025 110 N CA 0.994 53.989 53.050 -0.091 0.000 0.852 110 N CB 0.078 38.583 38.487 0.029 0.000 0.998 110 N HN 0.925 nan 8.380 nan 0.000 0.427 111 N N -1.531 117.153 118.700 -0.026 0.000 3.227 111 N HA 0.251 4.988 4.740 -0.005 0.000 0.241 111 N C -1.847 173.691 175.510 0.046 0.000 1.480 111 N CA -0.665 52.416 53.050 0.053 0.000 0.886 111 N CB 1.144 39.660 38.487 0.047 0.000 1.406 111 N HN -0.224 nan 8.380 nan 0.000 0.514 112 L N 1.213 122.477 121.223 0.068 0.000 2.317 112 L HA 0.376 4.713 4.340 -0.005 0.000 0.281 112 L C 1.487 178.371 176.870 0.023 0.000 1.024 112 L CA -0.180 54.688 54.840 0.046 0.000 0.810 112 L CB 1.729 43.822 42.059 0.056 0.000 1.240 112 L HN 0.901 nan 8.230 nan 0.000 0.427 113 S N 0.197 115.903 115.700 0.009 0.000 2.439 113 S HA 0.236 4.703 4.470 -0.005 0.000 0.224 113 S C 0.814 175.418 174.600 0.006 0.000 1.029 113 S CA 0.323 58.527 58.200 0.006 0.000 0.946 113 S CB -0.019 63.181 63.200 -0.000 0.000 0.797 113 S HN 0.665 nan 8.310 nan 0.000 0.504 114 G N 0.547 109.349 108.800 0.004 0.000 3.119 114 G HA2 0.490 4.447 3.960 -0.005 0.000 0.206 114 G HA3 0.490 4.447 3.960 -0.005 0.000 0.206 114 G C -0.044 174.861 174.900 0.009 0.000 1.313 114 G CA -0.534 44.570 45.100 0.007 0.000 1.010 114 G HN 0.252 nan 8.290 nan 0.000 0.578 115 E N -0.748 119.462 120.200 0.017 0.000 2.427 115 E HA 0.109 4.455 4.350 -0.005 0.000 0.196 115 E C 0.720 177.324 176.600 0.007 0.000 1.028 115 E CA 0.732 57.152 56.400 0.033 0.000 0.864 115 E CB 0.206 29.948 29.700 0.069 0.000 0.813 115 E HN 0.357 nan 8.360 nan 0.000 0.514 116 S N -1.066 114.599 115.700 -0.058 0.000 2.671 116 S HA 0.592 5.058 4.470 -0.005 0.000 0.277 116 S C -1.000 173.525 174.600 -0.125 0.000 1.165 116 S CA -0.994 57.092 58.200 -0.189 0.000 0.822 116 S CB 2.395 65.299 63.200 -0.494 0.000 1.150 116 S HN -0.054 nan 8.310 nan 0.000 0.479 117 V N 0.404 120.238 119.914 -0.134 0.000 2.841 117 V HA 0.844 4.961 4.120 -0.005 0.000 0.310 117 V C -0.972 175.080 176.094 -0.069 0.000 1.090 117 V CA -0.192 62.073 62.300 -0.058 0.000 0.930 117 V CB 2.088 33.927 31.823 0.027 0.000 1.014 117 V HN 1.188 nan 8.190 nan 0.000 0.425 118 S N 6.005 121.675 115.700 -0.049 0.000 2.502 118 S HA 0.831 5.298 4.470 -0.005 0.000 0.304 118 S C -1.187 173.399 174.600 -0.024 0.000 1.097 118 S CA -0.564 57.623 58.200 -0.021 0.000 1.045 118 S CB 0.930 64.113 63.200 -0.029 0.000 1.019 118 S HN 0.675 nan 8.310 nan 0.000 0.481 119 L N 3.210 124.435 121.223 0.003 0.000 2.381 119 L HA 0.592 4.929 4.340 -0.005 0.000 0.268 119 L C -1.060 175.755 176.870 -0.092 0.000 0.997 119 L CA -0.941 53.837 54.840 -0.104 0.000 0.818 119 L CB 2.101 44.077 42.059 -0.138 0.000 1.310 119 L HN 0.543 nan 8.230 nan 0.000 0.416 120 D N 1.156 121.430 120.400 -0.209 0.000 2.440 120 D HA 0.291 4.928 4.640 -0.005 0.000 0.239 120 D C -0.161 176.013 176.300 -0.209 0.000 1.084 120 D CA -0.285 53.656 54.000 -0.099 0.000 0.843 120 D CB 1.128 41.894 40.800 -0.056 0.000 1.097 120 D HN 0.250 nan 8.370 nan 0.000 0.531 121 F N 2.569 122.546 119.950 0.044 0.000 2.732 121 F HA 0.154 4.678 4.527 -0.005 0.000 0.303 121 F C 1.147 176.964 175.800 0.027 0.000 1.110 121 F CA -0.292 57.728 58.000 0.032 0.000 1.355 121 F CB 0.164 39.187 39.000 0.037 0.000 1.081 121 F HN 0.240 nan 8.300 nan 0.000 0.565 122 K N 1.219 121.706 120.400 0.144 0.000 3.148 122 K HA -0.285 4.032 4.320 -0.005 0.000 0.267 122 K C 0.081 176.739 176.600 0.096 0.000 0.996 122 K CA 1.007 57.348 56.287 0.090 0.000 0.737 122 K CB -1.981 30.549 32.500 0.050 0.000 1.308 122 K HN 0.610 nan 8.250 nan 0.000 0.470 123 E N -2.791 117.476 120.200 0.112 0.000 3.898 123 E HA -0.200 4.146 4.350 -0.005 0.000 0.328 123 E C 0.050 176.695 176.600 0.075 0.000 0.770 123 E CA 1.029 57.480 56.400 0.085 0.000 1.267 123 E CB -0.722 29.013 29.700 0.059 0.000 1.646 123 E HN 0.464 nan 8.360 nan 0.000 0.420 124 K N 1.612 122.069 120.400 0.096 0.000 2.412 124 K HA 0.233 4.550 4.320 -0.005 0.000 0.281 124 K C 0.409 177.023 176.600 0.023 0.000 1.027 124 K CA 0.807 57.131 56.287 0.063 0.000 0.989 124 K CB 0.754 33.307 32.500 0.088 0.000 0.935 124 K HN 0.182 nan 8.250 nan 0.000 0.475 125 G N 2.355 111.162 108.800 0.012 0.000 2.364 125 G HA2 0.531 4.488 3.960 -0.005 0.000 0.267 125 G HA3 0.531 4.488 3.960 -0.005 0.000 0.267 125 G C -0.958 173.930 174.900 -0.020 0.000 1.233 125 G CA 0.064 45.162 45.100 -0.003 0.000 0.885 125 G HN 0.744 nan 8.290 nan 0.000 0.490 126 A N 2.470 125.268 122.820 -0.037 0.000 2.612 126 A HA 0.743 5.060 4.320 -0.005 0.000 0.293 126 A C 0.580 178.114 177.584 -0.084 0.000 1.075 126 A CA -0.657 51.352 52.037 -0.047 0.000 0.680 126 A CB 1.460 20.412 19.000 -0.080 0.000 1.279 126 A HN 0.750 nan 8.150 nan 0.000 0.411 127 R N -0.579 119.845 120.500 -0.127 0.000 2.191 127 R HA 0.291 4.628 4.340 -0.005 0.000 0.196 127 R C -0.854 175.169 176.300 -0.461 0.000 0.991 127 R CA 0.661 56.546 56.100 -0.359 0.000 1.075 127 R CB 0.197 30.157 30.300 -0.566 0.000 1.040 127 R HN 0.689 nan 8.270 nan 0.000 0.526 128 Y N -0.008 120.297 120.300 0.008 0.000 2.429 128 Y HA 0.483 5.031 4.550 -0.004 0.000 0.342 128 Y C -0.742 175.176 175.900 0.030 0.000 1.004 128 Y CA -1.221 56.887 58.100 0.013 0.000 1.075 128 Y CB 1.855 40.338 38.460 0.039 0.000 1.214 128 Y HN -0.129 nan 8.280 nan 0.000 0.455 129 I N 3.133 123.799 120.570 0.160 0.000 2.410 129 I HA 0.323 4.490 4.170 -0.005 0.000 0.286 129 I C -0.608 175.630 176.117 0.202 0.000 1.009 129 I CA -0.701 60.676 61.300 0.127 0.000 1.111 129 I CB 1.660 39.722 38.000 0.104 0.000 1.262 129 I HN 0.430 nan 8.210 nan 0.000 0.443 130 K N 5.586 126.133 120.400 0.245 0.000 2.221 130 K HA 0.780 5.097 4.320 -0.005 0.000 0.258 130 K C -1.480 175.342 176.600 0.370 0.000 0.944 130 K CA -0.598 55.870 56.287 0.301 0.000 0.823 130 K CB 1.721 34.380 32.500 0.265 0.000 1.113 130 K HN 0.380 nan 8.250 nan 0.000 0.431 131 V N 4.575 124.784 119.914 0.492 0.000 2.384 131 V HA 0.360 4.477 4.120 -0.005 0.000 0.287 131 V C -0.595 175.743 176.094 0.407 0.000 1.020 131 V CA -0.680 61.877 62.300 0.429 0.000 0.850 131 V CB 1.304 33.330 31.823 0.337 0.000 0.987 131 V HN 0.734 nan 8.190 nan 0.000 0.436 132 K N 5.493 126.115 120.400 0.370 0.000 2.545 132 K HA 0.573 4.890 4.320 -0.005 0.000 0.252 132 K C -0.973 175.813 176.600 0.309 0.000 0.948 132 K CA -0.682 55.815 56.287 0.350 0.000 0.827 132 K CB 1.406 34.084 32.500 0.298 0.000 1.128 132 K HN 0.603 nan 8.250 nan 0.000 0.429 133 L N 5.574 126.941 121.223 0.241 0.000 2.456 133 L HA 0.096 4.433 4.340 -0.005 0.000 0.272 133 L C 1.089 178.083 176.870 0.206 0.000 1.189 133 L CA -0.133 54.830 54.840 0.205 0.000 0.846 133 L CB 0.532 42.660 42.059 0.114 0.000 1.111 133 L HN 0.711 nan 8.230 nan 0.000 0.475 134 L N 1.066 122.411 121.223 0.204 0.000 2.554 134 L HA 0.111 4.448 4.340 -0.005 0.000 0.225 134 L C 0.531 177.481 176.870 0.133 0.000 1.104 134 L CA 0.269 55.214 54.840 0.175 0.000 0.866 134 L CB 0.088 42.269 42.059 0.204 0.000 1.047 134 L HN 0.624 nan 8.230 nan 0.000 0.468 135 T N 0.646 115.273 114.554 0.122 0.000 2.727 135 T HA 0.229 4.576 4.350 -0.005 0.000 0.298 135 T C 0.535 175.281 174.700 0.077 0.000 0.942 135 T CA -0.054 62.099 62.100 0.088 0.000 0.997 135 T CB 1.222 70.136 68.868 0.076 0.000 0.917 135 T HN -0.007 nan 8.240 nan 0.000 0.487 136 S N 2.002 117.744 115.700 0.070 0.000 2.584 136 S HA 0.458 4.925 4.470 -0.005 0.000 0.270 136 S C 1.540 176.165 174.600 0.043 0.000 1.346 136 S CA 0.324 58.560 58.200 0.061 0.000 1.018 136 S CB 0.495 63.731 63.200 0.060 0.000 0.899 136 S HN 1.161 nan 8.310 nan 0.000 0.542 137 G N 0.070 108.890 108.800 0.035 0.000 2.147 137 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.244 137 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.244 137 G C -0.218 174.692 174.900 0.017 0.000 1.005 137 G CA 0.069 45.184 45.100 0.024 0.000 0.713 137 G HN 0.714 nan 8.290 nan 0.000 0.515 138 V N 0.820 120.741 119.914 0.011 0.000 2.444 138 V HA 0.490 4.607 4.120 -0.005 0.000 0.294 138 V C -2.006 174.064 176.094 -0.039 0.000 1.022 138 V CA -1.914 60.380 62.300 -0.010 0.000 0.850 138 V CB 2.244 34.064 31.823 -0.004 0.000 0.992 138 V HN 0.088 nan 8.190 nan 0.000 0.426 139 P HA 0.150 nan 4.420 nan 0.000 0.268 139 P C -0.739 176.433 177.300 -0.213 0.000 1.205 139 P CA -0.256 62.753 63.100 -0.151 0.000 0.771 139 P CB 0.574 32.121 31.700 -0.256 0.000 0.858 140 L N 3.378 124.488 121.223 -0.187 0.000 2.264 140 L HA 0.440 4.776 4.340 -0.005 0.000 0.289 140 L C -0.493 176.242 176.870 -0.225 0.000 1.044 140 L CA 0.443 55.175 54.840 -0.180 0.000 0.807 140 L CB 0.406 42.415 42.059 -0.083 0.000 1.192 140 L HN 0.187 nan 8.230 nan 0.000 0.425 141 S N 6.162 121.712 115.700 -0.250 0.000 2.605 141 S HA 0.712 5.179 4.470 -0.005 0.000 0.308 141 S C -0.811 173.684 174.600 -0.175 0.000 1.113 141 S CA -0.489 57.598 58.200 -0.189 0.000 1.049 141 S CB 1.060 64.134 63.200 -0.210 0.000 1.001 141 S HN 0.526 nan 8.310 nan 0.000 0.480 142 L N 2.361 123.472 121.223 -0.187 0.000 2.362 142 L HA 0.575 4.912 4.340 -0.005 0.000 0.275 142 L C 1.120 177.906 176.870 -0.140 0.000 0.998 142 L CA -0.772 53.925 54.840 -0.237 0.000 0.820 142 L CB 1.665 43.427 42.059 -0.494 0.000 1.270 142 L HN 0.773 nan 8.230 nan 0.000 0.415 143 A N 2.384 125.169 122.820 -0.059 0.000 1.898 143 A HA 0.007 4.324 4.320 -0.005 0.000 0.216 143 A C 0.601 178.155 177.584 -0.049 0.000 1.181 143 A CA 1.440 53.465 52.037 -0.020 0.000 0.620 143 A CB 0.013 19.032 19.000 0.031 0.000 0.819 143 A HN 0.750 nan 8.150 nan 0.000 0.442 144 E N -2.679 117.505 120.200 -0.027 0.000 2.431 144 E HA 0.487 4.834 4.350 -0.005 0.000 0.287 144 E C -1.989 174.646 176.600 0.059 0.000 1.032 144 E CA -0.325 56.063 56.400 -0.020 0.000 0.839 144 E CB 1.732 31.381 29.700 -0.085 0.000 1.218 144 E HN 0.022 nan 8.360 nan 0.000 0.424 145 V N 3.532 123.440 119.914 -0.011 0.000 2.407 145 V HA 0.489 4.606 4.120 -0.005 0.000 0.291 145 V C -0.579 175.603 176.094 0.147 0.000 1.018 145 V CA -0.659 61.676 62.300 0.059 0.000 0.842 145 V CB 1.611 33.372 31.823 -0.103 0.000 0.996 145 V HN 0.605 nan 8.190 nan 0.000 0.426 146 E N 3.299 123.611 120.200 0.186 0.000 2.183 146 E HA 0.743 5.090 4.350 -0.005 0.000 0.271 146 E C -1.398 175.119 176.600 -0.139 0.000 0.919 146 E CA -0.689 55.721 56.400 0.016 0.000 0.781 146 E CB 2.856 32.666 29.700 0.183 0.000 1.140 146 E HN 0.423 nan 8.360 nan 0.000 0.402 147 V N 3.561 123.199 119.914 -0.459 0.000 2.638 147 V HA 0.487 4.604 4.120 -0.005 0.000 0.306 147 V C -1.100 174.617 176.094 -0.629 0.000 1.052 147 V CA -0.773 61.354 62.300 -0.289 0.000 0.885 147 V CB 0.952 32.732 31.823 -0.072 0.000 0.999 147 V HN 0.531 nan 8.190 nan 0.000 0.424 148 F N 2.072 122.089 119.950 0.111 0.000 2.577 148 F HA 0.668 5.192 4.527 -0.004 0.000 0.318 148 F C 0.705 176.551 175.800 0.077 0.000 1.065 148 F CA -0.940 57.112 58.000 0.088 0.000 0.929 148 F CB 1.615 40.666 39.000 0.084 0.000 1.237 148 F HN 0.287 nan 8.300 nan 0.000 0.468 149 R N 0.000 120.643 120.500 0.239 0.000 2.786 149 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 149 R CA 0.000 56.190 56.100 0.150 0.000 0.921 149 R CB 0.000 30.364 30.300 0.107 0.000 0.687 149 R HN 0.000 nan 8.270 nan 0.000 0.535