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 2xee_1_D DATA FIRST_RESID 13 DATA SEQUENCE DLGKKLLEAA RAGQDDEVRI LMANGADVNA KDKDGYTPLH LAAREGHLEI DATA SEQUENCE VEVLLKAGAD VNAKDKDGYT PLHLAAREGH LEIVEVLLKA GADVNAKDKD DATA SEQUENCE GYTPLHLAAR EGHLEIVEVL LKAGADVNAQ DKFGKTPFDL AIDNGNEDIA DATA SEQUENCE EVLQKAA 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.304 176.300 0.007 0.000 2.045 13 D CA 0.000 54.004 54.000 0.007 0.000 0.868 13 D CB 0.000 40.805 40.800 0.008 0.000 0.688 14 L N 1.065 122.293 121.223 0.007 0.000 2.056 14 L HA 0.215 4.556 4.340 0.002 0.000 0.207 14 L C 2.503 179.380 176.870 0.011 0.000 1.078 14 L CA 2.387 57.231 54.840 0.007 0.000 0.749 14 L CB -0.941 41.122 42.059 0.007 0.000 0.901 14 L HN 0.667 nan 8.230 nan 0.000 0.433 15 G N 0.505 109.314 108.800 0.014 0.000 2.529 15 G HA2 -0.326 3.636 3.960 0.002 0.000 0.219 15 G HA3 -0.326 3.636 3.960 0.002 0.000 0.219 15 G C 1.601 176.514 174.900 0.023 0.000 1.177 15 G CA 1.314 46.426 45.100 0.020 0.000 0.773 15 G HN 0.442 nan 8.290 nan 0.000 0.573 16 K N 0.907 121.318 120.400 0.020 0.000 2.167 16 K HA 0.095 4.417 4.320 0.002 0.000 0.203 16 K C 2.092 178.700 176.600 0.014 0.000 1.052 16 K CA 1.044 57.343 56.287 0.020 0.000 0.956 16 K CB -0.418 32.093 32.500 0.018 0.000 0.735 16 K HN 0.270 nan 8.250 nan 0.000 0.451 17 K N 0.674 121.079 120.400 0.009 0.000 2.063 17 K HA -0.098 4.224 4.320 0.002 0.000 0.208 17 K C 2.139 178.739 176.600 -0.000 0.000 1.048 17 K CA 1.199 57.488 56.287 0.002 0.000 0.928 17 K CB -0.232 32.268 32.500 -0.000 0.000 0.713 17 K HN 0.018 nan 8.250 nan 0.000 0.442 18 L N 1.261 122.487 121.223 0.005 0.000 2.109 18 L HA -0.089 4.253 4.340 0.002 0.000 0.207 18 L C 1.797 178.672 176.870 0.010 0.000 1.086 18 L CA 1.334 56.177 54.840 0.005 0.000 0.760 18 L CB -0.229 41.837 42.059 0.012 0.000 0.910 18 L HN 0.126 nan 8.230 nan 0.000 0.437 19 L N -0.580 120.655 121.223 0.020 0.000 2.012 19 L HA -0.223 4.119 4.340 0.002 0.000 0.210 19 L C 2.583 179.458 176.870 0.009 0.000 1.073 19 L CA 1.691 56.548 54.840 0.028 0.000 0.748 19 L CB -0.540 41.544 42.059 0.041 0.000 0.891 19 L HN 0.335 nan 8.230 nan 0.000 0.431 20 E N 0.359 120.559 120.200 0.001 0.000 2.072 20 E HA -0.165 4.186 4.350 0.002 0.000 0.190 20 E C 2.071 178.656 176.600 -0.026 0.000 0.982 20 E CA 1.373 57.767 56.400 -0.011 0.000 0.803 20 E CB -0.100 29.595 29.700 -0.008 0.000 0.755 20 E HN 0.343 nan 8.360 nan 0.000 0.453 21 A N 0.767 123.570 122.820 -0.029 0.000 1.933 21 A HA -0.021 4.301 4.320 0.002 0.000 0.218 21 A C 2.410 179.947 177.584 -0.079 0.000 1.175 21 A CA 1.988 53.994 52.037 -0.051 0.000 0.628 21 A CB -0.910 18.066 19.000 -0.040 0.000 0.814 21 A HN 0.398 nan 8.150 nan 0.000 0.444 22 A N -1.077 121.715 122.820 -0.047 0.000 2.016 22 A HA -0.017 4.305 4.320 0.002 0.000 0.217 22 A C 2.240 179.817 177.584 -0.012 0.000 1.162 22 A CA 1.289 53.302 52.037 -0.039 0.000 0.662 22 A CB -0.348 18.655 19.000 0.006 0.000 0.812 22 A HN 0.482 nan 8.150 nan 0.000 0.450 23 R N -0.621 119.877 120.500 -0.004 0.000 2.080 23 R HA 0.074 4.415 4.340 0.002 0.000 0.222 23 R C 2.201 178.536 176.300 0.058 0.000 1.107 23 R CA 1.055 57.178 56.100 0.039 0.000 0.980 23 R CB -0.221 30.071 30.300 -0.013 0.000 0.879 23 R HN 0.420 nan 8.270 nan 0.000 0.439 24 A N -0.004 122.797 122.820 -0.032 0.000 2.119 24 A HA 0.092 4.413 4.320 0.002 0.000 0.217 24 A C 1.119 178.603 177.584 -0.167 0.000 1.153 24 A CA 1.125 53.137 52.037 -0.042 0.000 0.692 24 A CB -0.293 18.677 19.000 -0.050 0.000 0.799 24 A HN 0.547 nan 8.150 nan 0.000 0.458 25 G N -0.890 107.618 108.800 -0.486 0.000 2.325 25 G HA2 -0.180 3.782 3.960 0.002 0.000 0.248 25 G HA3 -0.180 3.782 3.960 0.002 0.000 0.248 25 G C -0.312 174.338 174.900 -0.417 0.000 1.108 25 G CA 0.118 44.612 45.100 -1.010 0.000 0.881 25 G HN 0.582 nan 8.290 nan 0.000 0.494 26 Q N -0.019 119.621 119.800 -0.267 0.000 2.506 26 Q HA 0.423 4.764 4.340 0.002 0.000 0.242 26 Q C 0.721 176.649 176.000 -0.119 0.000 1.060 26 Q CA -0.622 55.092 55.803 -0.148 0.000 0.826 26 Q CB 0.848 29.527 28.738 -0.098 0.000 1.169 26 Q HN 0.383 nan 8.270 nan 0.000 0.521 27 D N 1.321 121.657 120.400 -0.108 0.000 2.087 27 D HA -0.212 4.429 4.640 0.002 0.000 0.192 27 D C 0.894 177.164 176.300 -0.050 0.000 0.993 27 D CA 1.459 55.415 54.000 -0.073 0.000 0.828 27 D CB 0.239 41.006 40.800 -0.055 0.000 0.968 27 D HN 0.458 nan 8.370 nan 0.000 0.448 28 D N 0.648 121.022 120.400 -0.042 0.000 2.133 28 D HA -0.153 4.488 4.640 0.002 0.000 0.195 28 D C 1.853 178.135 176.300 -0.029 0.000 0.997 28 D CA 0.879 54.861 54.000 -0.030 0.000 0.840 28 D CB -0.332 40.452 40.800 -0.026 0.000 0.947 28 D HN 0.437 nan 8.370 nan 0.000 0.452 29 E N 0.230 120.408 120.200 -0.036 0.000 2.153 29 E HA -0.092 4.259 4.350 0.002 0.000 0.194 29 E C 2.259 178.842 176.600 -0.029 0.000 0.988 29 E CA 0.431 56.812 56.400 -0.031 0.000 0.811 29 E CB 0.179 29.857 29.700 -0.037 0.000 0.746 29 E HN 0.141 nan 8.360 nan 0.000 0.466 30 V N 1.116 121.008 119.914 -0.035 0.000 2.323 30 V HA -0.194 3.928 4.120 0.002 0.000 0.244 30 V C 2.202 178.284 176.094 -0.019 0.000 1.041 30 V CA 1.530 63.813 62.300 -0.028 0.000 1.025 30 V CB -0.381 31.421 31.823 -0.036 0.000 0.656 30 V HN 0.154 nan 8.190 nan 0.000 0.451 31 R N -0.417 120.071 120.500 -0.020 0.000 2.152 31 R HA -0.040 4.301 4.340 0.002 0.000 0.232 31 R C 2.140 178.433 176.300 -0.011 0.000 1.117 31 R CA 1.320 57.412 56.100 -0.014 0.000 0.981 31 R CB -0.291 30.000 30.300 -0.015 0.000 0.870 31 R HN 0.475 nan 8.270 nan 0.000 0.451 32 I N 0.276 120.838 120.570 -0.013 0.000 2.333 32 I HA -0.220 3.951 4.170 0.002 0.000 0.246 32 I C 2.045 178.157 176.117 -0.007 0.000 1.106 32 I CA 0.947 62.241 61.300 -0.010 0.000 1.411 32 I CB -0.104 37.889 38.000 -0.011 0.000 1.082 32 I HN 0.111 nan 8.210 nan 0.000 0.420 33 L N -0.135 121.083 121.223 -0.008 0.000 2.046 33 L HA -0.223 4.118 4.340 0.002 0.000 0.208 33 L C 2.693 179.562 176.870 -0.002 0.000 1.077 33 L CA 1.076 55.913 54.840 -0.005 0.000 0.747 33 L CB -0.425 41.631 42.059 -0.005 0.000 0.896 33 L HN 0.257 nan 8.230 nan 0.000 0.432 34 M N -0.471 119.128 119.600 -0.003 0.000 2.086 34 M HA -0.170 4.311 4.480 0.002 0.000 0.261 34 M C 2.585 178.885 176.300 0.000 0.000 1.067 34 M CA 2.016 57.316 55.300 -0.000 0.000 1.116 34 M CB -1.480 31.120 32.600 -0.001 0.000 1.348 34 M HN 0.290 nan 8.290 nan 0.000 0.407 35 A N 0.411 123.229 122.820 -0.002 0.000 2.019 35 A HA -0.158 4.164 4.320 0.002 0.000 0.219 35 A C 1.918 179.502 177.584 -0.001 0.000 1.164 35 A CA 1.698 53.734 52.037 -0.002 0.000 0.644 35 A CB -0.730 18.268 19.000 -0.003 0.000 0.805 35 A HN 0.498 nan 8.150 nan 0.000 0.449 36 N N -0.915 117.784 118.700 -0.001 0.000 2.463 36 N HA 0.172 4.913 4.740 0.002 0.000 0.181 36 N C 0.927 176.438 175.510 0.002 0.000 1.078 36 N CA 1.128 54.178 53.050 0.000 0.000 0.902 36 N CB 0.233 38.719 38.487 -0.000 0.000 0.970 36 N HN 0.661 nan 8.380 nan 0.000 0.451 37 G N -0.595 108.206 108.800 0.003 0.000 2.309 37 G HA2 -0.067 3.894 3.960 0.002 0.000 0.183 37 G HA3 -0.067 3.894 3.960 0.002 0.000 0.183 37 G C -0.054 174.850 174.900 0.006 0.000 1.063 37 G CA -0.082 45.020 45.100 0.005 0.000 0.768 37 G HN 0.509 nan 8.290 nan 0.000 0.490 38 A N -0.097 122.727 122.820 0.007 0.000 2.371 38 A HA 0.576 4.898 4.320 0.002 0.000 0.257 38 A C 0.497 178.089 177.584 0.013 0.000 1.089 38 A CA 0.135 52.178 52.037 0.009 0.000 0.794 38 A CB 0.520 19.525 19.000 0.008 0.000 1.029 38 A HN 0.450 nan 8.150 nan 0.000 0.488 39 D N 2.116 122.526 120.400 0.017 0.000 2.346 39 D HA 0.045 4.687 4.640 0.002 0.000 0.267 39 D C 1.043 177.359 176.300 0.027 0.000 1.320 39 D CA 0.245 54.257 54.000 0.021 0.000 0.951 39 D CB 0.853 41.668 40.800 0.024 0.000 1.079 39 D HN 0.177 nan 8.370 nan 0.000 0.509 40 V N 4.443 124.371 119.914 0.024 0.000 3.026 40 V HA -0.142 3.980 4.120 0.002 0.000 0.265 40 V C 0.740 176.858 176.094 0.040 0.000 1.121 40 V CA 1.309 63.626 62.300 0.027 0.000 1.142 40 V CB -0.294 31.542 31.823 0.021 0.000 0.730 40 V HN 0.471 nan 8.190 nan 0.000 0.503 41 N N 0.562 119.288 118.700 0.043 0.000 2.338 41 N HA 0.336 5.078 4.740 0.002 0.000 0.251 41 N C 0.110 175.658 175.510 0.064 0.000 1.199 41 N CA 0.505 53.590 53.050 0.058 0.000 0.879 41 N CB 0.835 39.352 38.487 0.049 0.000 1.159 41 N HN 0.428 nan 8.380 nan 0.000 0.514 42 A N 1.010 123.865 122.820 0.058 0.000 2.488 42 A HA 0.270 4.592 4.320 0.002 0.000 0.249 42 A C 0.278 177.906 177.584 0.073 0.000 1.083 42 A CA 0.272 52.342 52.037 0.055 0.000 0.768 42 A CB 0.350 19.377 19.000 0.044 0.000 1.017 42 A HN 0.141 nan 8.150 nan 0.000 0.496 43 K N 1.911 122.347 120.400 0.061 0.000 2.259 43 K HA 0.450 4.771 4.320 0.002 0.000 0.252 43 K C -0.776 175.856 176.600 0.052 0.000 0.936 43 K CA -0.870 55.455 56.287 0.063 0.000 0.810 43 K CB 1.616 34.140 32.500 0.040 0.000 1.143 43 K HN 0.817 nan 8.250 nan 0.000 0.427 44 D N 1.073 121.512 120.400 0.066 0.000 2.511 44 D HA 0.106 4.748 4.640 0.002 0.000 0.283 44 D C 0.577 176.898 176.300 0.036 0.000 1.198 44 D CA -0.318 53.718 54.000 0.060 0.000 1.097 44 D CB 0.311 41.166 40.800 0.091 0.000 1.160 44 D HN 0.296 nan 8.370 nan 0.000 0.589 45 K N -1.031 119.392 120.400 0.039 0.000 2.097 45 K HA -0.064 4.258 4.320 0.002 0.000 0.205 45 K C 0.541 177.140 176.600 -0.003 0.000 1.050 45 K CA 1.253 57.552 56.287 0.020 0.000 0.938 45 K CB -0.090 32.426 32.500 0.027 0.000 0.718 45 K HN 0.316 nan 8.250 nan 0.000 0.442 46 D N -0.596 119.809 120.400 0.008 0.000 2.325 46 D HA 0.086 4.727 4.640 0.002 0.000 0.225 46 D C 0.698 176.844 176.300 -0.257 0.000 1.096 46 D CA 0.366 54.316 54.000 -0.083 0.000 0.844 46 D CB 0.632 41.435 40.800 0.005 0.000 0.925 46 D HN 0.360 nan 8.370 nan 0.000 0.513 47 G N 0.421 109.131 108.800 -0.150 0.000 2.155 47 G HA2 -0.335 3.626 3.960 0.002 0.000 0.257 47 G HA3 -0.335 3.626 3.960 0.002 0.000 0.257 47 G C 0.037 174.784 174.900 -0.255 0.000 0.983 47 G CA -0.098 44.892 45.100 -0.183 0.000 0.676 47 G HN 0.297 nan 8.290 nan 0.000 0.528 48 Y N 1.501 121.731 120.300 -0.117 0.000 2.397 48 Y HA 0.478 5.029 4.550 0.002 0.000 0.335 48 Y C 1.468 177.382 175.900 0.022 0.000 1.213 48 Y CA 0.502 58.523 58.100 -0.133 0.000 1.391 48 Y CB 0.983 39.418 38.460 -0.042 0.000 1.293 48 Y HN 0.340 nan 8.280 nan 0.000 0.557 49 T N -0.277 114.508 114.554 0.386 0.000 2.940 49 T HA 0.373 4.724 4.350 0.002 0.000 0.288 49 T C -2.213 172.632 174.700 0.242 0.000 1.045 49 T CA -2.454 59.830 62.100 0.306 0.000 1.018 49 T CB 1.976 71.048 68.868 0.339 0.000 1.151 49 T HN 0.209 nan 8.240 nan 0.000 0.529 50 P HA -0.093 nan 4.420 nan 0.000 0.216 50 P C 1.604 178.956 177.300 0.088 0.000 1.153 50 P CA 0.485 63.640 63.100 0.091 0.000 0.858 50 P CB -0.014 31.721 31.700 0.058 0.000 0.789 51 L N -1.476 119.796 121.223 0.082 0.000 2.056 51 L HA -0.148 4.194 4.340 0.002 0.000 0.207 51 L C 2.235 179.131 176.870 0.043 0.000 1.078 51 L CA 1.952 56.810 54.840 0.030 0.000 0.749 51 L CB -1.486 40.558 42.059 -0.025 0.000 0.901 51 L HN -0.000 nan 8.230 nan 0.000 0.433 52 H N -0.838 118.300 119.070 0.113 0.000 2.289 52 H HA -0.204 4.354 4.556 0.003 0.000 0.294 52 H C 2.147 177.524 175.328 0.081 0.000 1.095 52 H CA 2.605 58.751 56.048 0.164 0.000 1.256 52 H CB -0.225 29.737 29.762 0.334 0.000 1.359 52 H HN 0.291 nan 8.280 nan 0.000 0.487 53 L N -0.602 120.714 121.223 0.154 0.000 2.156 53 L HA -0.050 4.291 4.340 0.002 0.000 0.208 53 L C 2.727 179.607 176.870 0.017 0.000 1.095 53 L CA 0.609 55.441 54.840 -0.012 0.000 0.770 53 L CB -0.417 41.601 42.059 -0.068 0.000 0.914 53 L HN 0.333 nan 8.230 nan 0.000 0.439 54 A N 0.414 123.265 122.820 0.053 0.000 1.898 54 A HA -0.097 4.225 4.320 0.002 0.000 0.216 54 A C 2.523 180.085 177.584 -0.037 0.000 1.181 54 A CA 1.607 53.684 52.037 0.065 0.000 0.620 54 A CB -0.565 18.472 19.000 0.061 0.000 0.819 54 A HN 0.361 nan 8.150 nan 0.000 0.442 55 A N -0.690 122.114 122.820 -0.025 0.000 2.014 55 A HA -0.073 4.248 4.320 0.002 0.000 0.218 55 A C 2.225 179.788 177.584 -0.035 0.000 1.163 55 A CA 1.462 53.472 52.037 -0.045 0.000 0.652 55 A CB -0.407 18.591 19.000 -0.002 0.000 0.808 55 A HN 0.534 nan 8.150 nan 0.000 0.449 56 R N -0.349 120.143 120.500 -0.013 0.000 2.062 56 R HA -0.060 4.281 4.340 0.002 0.000 0.226 56 R C 1.228 177.514 176.300 -0.023 0.000 1.125 56 R CA 1.292 57.404 56.100 0.020 0.000 0.966 56 R CB -0.078 30.214 30.300 -0.013 0.000 0.861 56 R HN 0.372 nan 8.270 nan 0.000 0.433 57 E N -0.355 119.741 120.200 -0.174 0.000 2.481 57 E HA 0.044 4.395 4.350 0.002 0.000 0.195 57 E C 0.453 176.603 176.600 -0.749 0.000 1.047 57 E CA 0.757 56.965 56.400 -0.319 0.000 0.867 57 E CB 0.442 29.997 29.700 -0.242 0.000 0.858 57 E HN 0.584 nan 8.360 nan 0.000 0.513 58 G N 2.649 110.893 108.800 -0.928 0.000 2.368 58 G HA2 -0.222 3.740 3.960 0.002 0.000 0.290 58 G HA3 -0.222 3.740 3.960 0.002 0.000 0.290 58 G C -0.417 174.052 174.900 -0.719 0.000 1.098 58 G CA -0.150 44.213 45.100 -1.229 0.000 1.073 58 G HN 0.286 nan 8.290 nan 0.000 0.511 59 H N 0.360 119.283 119.070 -0.244 0.000 2.572 59 H HA 0.287 4.844 4.556 0.003 0.000 0.248 59 H C 1.447 176.712 175.328 -0.105 0.000 1.397 59 H CA -0.559 55.406 56.048 -0.139 0.000 1.319 59 H CB 1.106 30.808 29.762 -0.100 0.000 1.452 59 H HN 0.277 nan 8.280 nan 0.000 0.535 60 L N 2.437 123.654 121.223 -0.010 0.000 1.971 60 L HA -0.190 4.151 4.340 0.002 0.000 0.215 60 L C 2.003 178.876 176.870 0.004 0.000 1.072 60 L CA 1.954 56.785 54.840 -0.015 0.000 0.758 60 L CB -0.187 41.861 42.059 -0.018 0.000 0.889 60 L HN 0.504 nan 8.230 nan 0.000 0.433 61 E N -0.751 119.456 120.200 0.012 0.000 2.085 61 E HA -0.267 4.085 4.350 0.002 0.000 0.194 61 E C 2.150 178.751 176.600 0.002 0.000 0.994 61 E CA 1.713 58.115 56.400 0.004 0.000 0.801 61 E CB -0.273 29.427 29.700 -0.000 0.000 0.743 61 E HN 0.484 nan 8.360 nan 0.000 0.453 62 I N 0.476 121.051 120.570 0.009 0.000 2.179 62 I HA -0.254 3.918 4.170 0.002 0.000 0.242 62 I C 2.362 178.484 176.117 0.008 0.000 1.088 62 I CA 0.915 62.216 61.300 0.001 0.000 1.357 62 I CB -0.547 37.453 38.000 -0.000 0.000 1.051 62 I HN -0.050 nan 8.210 nan 0.000 0.409 63 V N 0.502 120.424 119.914 0.013 0.000 2.255 63 V HA -0.316 3.805 4.120 0.002 0.000 0.247 63 V C 2.431 178.524 176.094 -0.002 0.000 1.051 63 V CA 2.118 64.419 62.300 0.002 0.000 1.018 63 V CB -0.774 31.044 31.823 -0.009 0.000 0.641 63 V HN 0.474 nan 8.190 nan 0.000 0.445 64 E N -0.199 120.000 120.200 -0.003 0.000 2.031 64 E HA -0.196 4.156 4.350 0.002 0.000 0.193 64 E C 2.264 178.862 176.600 -0.002 0.000 0.994 64 E CA 1.587 57.985 56.400 -0.003 0.000 0.800 64 E CB -0.381 29.317 29.700 -0.003 0.000 0.752 64 E HN 0.428 nan 8.360 nan 0.000 0.447 65 V N 1.744 121.657 119.914 -0.002 0.000 2.282 65 V HA -0.295 3.827 4.120 0.002 0.000 0.249 65 V C 2.363 178.457 176.094 -0.001 0.000 1.057 65 V CA 1.723 64.021 62.300 -0.003 0.000 1.032 65 V CB -0.504 31.316 31.823 -0.005 0.000 0.645 65 V HN 0.269 nan 8.190 nan 0.000 0.447 66 L N -1.021 120.202 121.223 0.001 0.000 2.083 66 L HA -0.184 4.158 4.340 0.002 0.000 0.209 66 L C 2.379 179.251 176.870 0.003 0.000 1.083 66 L CA 1.371 56.214 54.840 0.004 0.000 0.752 66 L CB -0.520 41.544 42.059 0.008 0.000 0.899 66 L HN 0.310 nan 8.230 nan 0.000 0.433 67 L N -0.291 120.932 121.223 -0.000 0.000 2.083 67 L HA -0.216 4.126 4.340 0.002 0.000 0.209 67 L C 2.509 179.380 176.870 0.001 0.000 1.083 67 L CA 1.382 56.222 54.840 -0.001 0.000 0.752 67 L CB -0.445 41.612 42.059 -0.004 0.000 0.899 67 L HN 0.242 nan 8.230 nan 0.000 0.433 68 K N 0.053 120.453 120.400 0.001 0.000 2.288 68 K HA -0.015 4.306 4.320 0.002 0.000 0.201 68 K C 1.815 178.416 176.600 0.003 0.000 1.048 68 K CA 1.003 57.291 56.287 0.001 0.000 0.956 68 K CB -0.088 32.412 32.500 0.000 0.000 0.746 68 K HN 0.240 nan 8.250 nan 0.000 0.461 69 A N 0.769 123.591 122.820 0.003 0.000 2.251 69 A HA 0.242 4.564 4.320 0.002 0.000 0.209 69 A C 1.173 178.761 177.584 0.008 0.000 1.187 69 A CA 0.559 52.599 52.037 0.005 0.000 0.823 69 A CB -0.230 18.773 19.000 0.006 0.000 0.846 69 A HN 0.359 nan 8.150 nan 0.000 0.486 70 G N -1.456 107.349 108.800 0.007 0.000 2.171 70 G HA2 0.126 4.088 3.960 0.002 0.000 0.238 70 G HA3 0.126 4.088 3.960 0.002 0.000 0.238 70 G C 0.252 175.159 174.900 0.012 0.000 1.039 70 G CA 0.204 45.310 45.100 0.009 0.000 0.759 70 G HN 1.556 nan 8.290 nan 0.000 0.501 71 A N 0.522 123.349 122.820 0.011 0.000 2.362 71 A HA 0.538 4.859 4.320 0.002 0.000 0.276 71 A C 0.445 178.036 177.584 0.011 0.000 1.153 71 A CA -0.235 51.812 52.037 0.015 0.000 0.813 71 A CB 0.378 19.387 19.000 0.014 0.000 1.081 71 A HN 0.316 nan 8.150 nan 0.000 0.507 72 D N 2.942 123.353 120.400 0.019 0.000 2.426 72 D HA -0.035 4.607 4.640 0.002 0.000 0.261 72 D C 1.138 177.438 176.300 0.000 0.000 1.245 72 D CA 0.254 54.265 54.000 0.018 0.000 0.917 72 D CB 1.186 42.007 40.800 0.035 0.000 1.123 72 D HN 0.247 nan 8.370 nan 0.000 0.508 73 V N 3.136 123.047 119.914 -0.006 0.000 3.380 73 V HA -0.117 4.004 4.120 0.002 0.000 0.268 73 V C 0.753 176.835 176.094 -0.020 0.000 1.168 73 V CA 1.046 63.331 62.300 -0.024 0.000 1.156 73 V CB -0.210 31.605 31.823 -0.014 0.000 0.785 73 V HN 0.387 nan 8.190 nan 0.000 0.487 74 N N 0.781 119.486 118.700 0.009 0.000 2.282 74 N HA 0.342 5.083 4.740 0.002 0.000 0.240 74 N C 0.229 175.784 175.510 0.075 0.000 1.182 74 N CA 0.491 53.565 53.050 0.040 0.000 0.874 74 N CB 0.922 39.434 38.487 0.043 0.000 1.126 74 N HN 0.435 nan 8.380 nan 0.000 0.516 75 A N 0.873 123.738 122.820 0.076 0.000 2.462 75 A HA 0.240 4.561 4.320 0.002 0.000 0.243 75 A C 0.387 178.163 177.584 0.320 0.000 1.076 75 A CA 0.276 52.418 52.037 0.175 0.000 0.773 75 A CB 0.559 19.687 19.000 0.214 0.000 1.010 75 A HN 0.084 nan 8.150 nan 0.000 0.493 76 K N 1.449 121.986 120.400 0.229 0.000 2.221 76 K HA 0.350 4.671 4.320 0.002 0.000 0.258 76 K C -0.773 175.825 176.600 -0.004 0.000 0.944 76 K CA -0.754 55.633 56.287 0.167 0.000 0.823 76 K CB 1.453 33.993 32.500 0.067 0.000 1.113 76 K HN 0.879 nan 8.250 nan 0.000 0.431 77 D N 1.251 121.543 120.400 -0.179 0.000 2.425 77 D HA -0.024 4.617 4.640 0.002 0.000 0.274 77 D C 0.812 176.969 176.300 -0.238 0.000 1.242 77 D CA -0.343 53.434 54.000 -0.371 0.000 1.060 77 D CB 0.411 40.773 40.800 -0.730 0.000 1.112 77 D HN 0.478 nan 8.370 nan 0.000 0.561 78 K N -1.372 118.870 120.400 -0.263 0.000 2.439 78 K HA -0.046 4.276 4.320 0.002 0.000 0.197 78 K C 0.139 176.642 176.600 -0.161 0.000 1.041 78 K CA 0.842 57.025 56.287 -0.172 0.000 0.970 78 K CB -0.018 32.395 32.500 -0.144 0.000 0.773 78 K HN 0.124 nan 8.250 nan 0.000 0.479 79 D N 0.310 120.594 120.400 -0.193 0.000 2.360 79 D HA 0.096 4.738 4.640 0.002 0.000 0.210 79 D C 0.830 176.873 176.300 -0.427 0.000 1.047 79 D CA 0.880 54.730 54.000 -0.250 0.000 0.854 79 D CB 0.932 41.639 40.800 -0.153 0.000 0.936 79 D HN 0.479 nan 8.370 nan 0.000 0.514 80 G N 0.313 108.928 108.800 -0.307 0.000 2.141 80 G HA2 -0.275 3.687 3.960 0.002 0.000 0.231 80 G HA3 -0.275 3.687 3.960 0.002 0.000 0.231 80 G C -0.208 174.515 174.900 -0.295 0.000 0.984 80 G CA -0.386 44.549 45.100 -0.274 0.000 0.660 80 G HN 0.215 nan 8.290 nan 0.000 0.525 81 Y N 1.693 121.929 120.300 -0.107 0.000 2.309 81 Y HA 0.552 5.103 4.550 0.002 0.000 0.327 81 Y C 1.334 177.426 175.900 0.320 0.000 1.172 81 Y CA 0.123 58.208 58.100 -0.026 0.000 1.280 81 Y CB 1.268 39.756 38.460 0.046 0.000 1.234 81 Y HN 0.321 nan 8.280 nan 0.000 0.512 82 T N -0.169 114.801 114.554 0.694 0.000 2.950 82 T HA 0.356 4.707 4.350 0.002 0.000 0.288 82 T C -2.189 172.682 174.700 0.285 0.000 1.035 82 T CA -2.551 59.829 62.100 0.466 0.000 1.028 82 T CB 1.948 71.005 68.868 0.315 0.000 1.109 82 T HN 0.219 nan 8.240 nan 0.000 0.514 83 P HA -0.096 nan 4.420 nan 0.000 0.217 83 P C 1.519 178.847 177.300 0.046 0.000 1.148 83 P CA 0.447 63.512 63.100 -0.059 0.000 0.834 83 P CB -0.015 31.586 31.700 -0.165 0.000 0.783 84 L N -1.594 119.651 121.223 0.036 0.000 2.093 84 L HA -0.164 4.178 4.340 0.002 0.000 0.208 84 L C 2.206 179.082 176.870 0.010 0.000 1.085 84 L CA 1.977 56.812 54.840 -0.009 0.000 0.755 84 L CB -1.266 40.748 42.059 -0.075 0.000 0.904 84 L HN 0.039 nan 8.230 nan 0.000 0.435 85 H N -1.115 118.039 119.070 0.140 0.000 2.293 85 H HA -0.133 4.426 4.556 0.004 0.000 0.300 85 H C 2.148 177.506 175.328 0.049 0.000 1.082 85 H CA 2.223 58.373 56.048 0.169 0.000 1.308 85 H CB -0.226 29.765 29.762 0.383 0.000 1.375 85 H HN 0.248 nan 8.280 nan 0.000 0.495 86 L N -0.246 121.071 121.223 0.157 0.000 2.201 86 L HA -0.110 4.231 4.340 0.002 0.000 0.212 86 L C 2.641 179.543 176.870 0.054 0.000 1.105 86 L CA 0.728 55.592 54.840 0.039 0.000 0.775 86 L CB -0.435 41.676 42.059 0.087 0.000 0.913 86 L HN 0.344 nan 8.230 nan 0.000 0.440 87 A N 0.088 122.950 122.820 0.070 0.000 1.930 87 A HA 0.025 4.346 4.320 0.002 0.000 0.215 87 A C 2.523 180.097 177.584 -0.016 0.000 1.176 87 A CA 1.343 53.421 52.037 0.069 0.000 0.632 87 A CB -0.444 18.586 19.000 0.049 0.000 0.819 87 A HN 0.346 nan 8.150 nan 0.000 0.445 88 A N -0.484 122.331 122.820 -0.008 0.000 1.930 88 A HA -0.048 4.273 4.320 0.002 0.000 0.215 88 A C 2.236 179.815 177.584 -0.009 0.000 1.176 88 A CA 1.372 53.396 52.037 -0.022 0.000 0.632 88 A CB -0.411 18.605 19.000 0.027 0.000 0.819 88 A HN 0.481 nan 8.150 nan 0.000 0.445 89 R N -0.499 120.017 120.500 0.026 0.000 2.115 89 R HA -0.073 4.269 4.340 0.002 0.000 0.226 89 R C 1.188 177.507 176.300 0.033 0.000 1.100 89 R CA 1.288 57.426 56.100 0.063 0.000 0.980 89 R CB -0.011 30.297 30.300 0.013 0.000 0.875 89 R HN 0.371 nan 8.270 nan 0.000 0.445 90 E N -0.724 119.401 120.200 -0.126 0.000 2.385 90 E HA 0.063 4.414 4.350 0.002 0.000 0.194 90 E C 0.641 176.839 176.600 -0.671 0.000 1.013 90 E CA 0.816 57.063 56.400 -0.255 0.000 0.866 90 E CB 0.647 30.251 29.700 -0.161 0.000 0.832 90 E HN 0.537 nan 8.360 nan 0.000 0.500 91 G N 2.411 110.659 108.800 -0.919 0.000 2.325 91 G HA2 -0.185 3.776 3.960 0.002 0.000 0.248 91 G HA3 -0.185 3.776 3.960 0.002 0.000 0.248 91 G C -0.412 174.035 174.900 -0.755 0.000 1.108 91 G CA -0.298 44.068 45.100 -1.223 0.000 0.881 91 G HN 0.248 nan 8.290 nan 0.000 0.494 92 H N 0.037 118.958 119.070 -0.248 0.000 2.683 92 H HA 0.334 4.891 4.556 0.001 0.000 0.270 92 H C 1.322 176.582 175.328 -0.113 0.000 1.201 92 H CA -0.451 55.507 56.048 -0.150 0.000 1.277 92 H CB 1.345 31.033 29.762 -0.124 0.000 1.400 92 H HN 0.236 nan 8.280 nan 0.000 0.504 93 L N 2.582 123.794 121.223 -0.017 0.000 1.994 93 L HA -0.152 4.189 4.340 0.002 0.000 0.208 93 L C 2.041 178.913 176.870 0.003 0.000 1.071 93 L CA 1.817 56.647 54.840 -0.017 0.000 0.745 93 L CB -0.109 41.939 42.059 -0.018 0.000 0.892 93 L HN 0.413 nan 8.230 nan 0.000 0.431 94 E N -0.012 120.194 120.200 0.011 0.000 2.114 94 E HA -0.272 4.080 4.350 0.002 0.000 0.199 94 E C 2.338 178.940 176.600 0.003 0.000 1.008 94 E CA 2.070 58.473 56.400 0.006 0.000 0.810 94 E CB -0.456 29.247 29.700 0.004 0.000 0.739 94 E HN 0.627 nan 8.360 nan 0.000 0.456 95 I N 0.517 121.092 120.570 0.010 0.000 2.286 95 I HA -0.201 3.970 4.170 0.002 0.000 0.245 95 I C 2.465 178.583 176.117 0.002 0.000 1.104 95 I CA 0.521 61.821 61.300 0.000 0.000 1.397 95 I CB -0.265 37.732 38.000 -0.004 0.000 1.072 95 I HN -0.070 nan 8.210 nan 0.000 0.417 96 V N 1.163 121.080 119.914 0.005 0.000 2.287 96 V HA -0.300 3.822 4.120 0.002 0.000 0.248 96 V C 2.347 178.438 176.094 -0.005 0.000 1.053 96 V CA 2.052 64.350 62.300 -0.004 0.000 1.027 96 V CB -0.700 31.117 31.823 -0.010 0.000 0.646 96 V HN 0.459 nan 8.190 nan 0.000 0.447 97 E N -0.313 119.885 120.200 -0.003 0.000 2.110 97 E HA -0.166 4.185 4.350 0.002 0.000 0.193 97 E C 2.198 178.796 176.600 -0.004 0.000 0.988 97 E CA 1.432 57.830 56.400 -0.003 0.000 0.804 97 E CB -0.215 29.484 29.700 -0.002 0.000 0.745 97 E HN 0.479 nan 8.360 nan 0.000 0.458 98 V N 1.410 121.321 119.914 -0.004 0.000 2.307 98 V HA -0.235 3.886 4.120 0.002 0.000 0.245 98 V C 2.306 178.396 176.094 -0.007 0.000 1.045 98 V CA 1.402 63.699 62.300 -0.005 0.000 1.024 98 V CB -0.457 31.362 31.823 -0.006 0.000 0.651 98 V HN 0.245 nan 8.190 nan 0.000 0.449 99 L N -0.659 120.558 121.223 -0.009 0.000 2.012 99 L HA -0.215 4.127 4.340 0.002 0.000 0.210 99 L C 2.463 179.327 176.870 -0.010 0.000 1.073 99 L CA 1.587 56.420 54.840 -0.012 0.000 0.748 99 L CB -0.624 41.425 42.059 -0.016 0.000 0.891 99 L HN 0.291 nan 8.230 nan 0.000 0.431 100 L N -0.255 120.962 121.223 -0.009 0.000 2.012 100 L HA -0.265 4.076 4.340 0.002 0.000 0.210 100 L C 2.750 179.618 176.870 -0.004 0.000 1.073 100 L CA 1.433 56.269 54.840 -0.007 0.000 0.748 100 L CB -0.522 41.534 42.059 -0.006 0.000 0.891 100 L HN 0.249 nan 8.230 nan 0.000 0.431 101 K N 0.261 120.659 120.400 -0.003 0.000 2.103 101 K HA -0.183 4.139 4.320 0.002 0.000 0.207 101 K C 1.690 178.289 176.600 -0.002 0.000 1.048 101 K CA 1.437 57.723 56.287 -0.002 0.000 0.930 101 K CB -0.080 32.419 32.500 -0.002 0.000 0.716 101 K HN 0.316 nan 8.250 nan 0.000 0.444 102 A N 0.304 123.122 122.820 -0.003 0.000 2.276 102 A HA 0.213 4.534 4.320 0.002 0.000 0.212 102 A C 0.672 178.255 177.584 -0.001 0.000 1.230 102 A CA 0.643 52.678 52.037 -0.003 0.000 0.844 102 A CB -0.399 18.598 19.000 -0.005 0.000 0.860 102 A HN 0.465 nan 8.150 nan 0.000 0.486 103 G N -1.193 107.606 108.800 -0.001 0.000 2.401 103 G HA2 0.191 4.153 3.960 0.002 0.000 0.283 103 G HA3 0.191 4.153 3.960 0.002 0.000 0.283 103 G C 0.111 175.012 174.900 0.002 0.000 1.117 103 G CA 0.180 45.281 45.100 0.002 0.000 1.051 103 G HN 1.551 nan 8.290 nan 0.000 0.510 104 A N 0.236 123.055 122.820 -0.002 0.000 2.310 104 A HA 0.666 4.987 4.320 0.002 0.000 0.299 104 A C 0.261 177.845 177.584 -0.000 0.000 1.147 104 A CA -0.421 51.614 52.037 -0.003 0.000 0.818 104 A CB 0.656 19.648 19.000 -0.012 0.000 1.096 104 A HN 0.340 nan 8.150 nan 0.000 0.495 105 D N 1.964 122.369 120.400 0.008 0.000 2.356 105 D HA 0.108 4.749 4.640 0.002 0.000 0.272 105 D C 1.112 177.408 176.300 -0.006 0.000 1.337 105 D CA 0.400 54.408 54.000 0.014 0.000 0.970 105 D CB 1.084 41.907 40.800 0.038 0.000 1.092 105 D HN 0.217 nan 8.370 nan 0.000 0.516 106 V N 3.455 123.368 119.914 -0.002 0.000 3.141 106 V HA -0.112 4.009 4.120 0.002 0.000 0.265 106 V C 0.495 176.592 176.094 0.006 0.000 1.126 106 V CA 1.268 63.563 62.300 -0.009 0.000 1.141 106 V CB -0.150 31.674 31.823 0.001 0.000 0.743 106 V HN 0.447 nan 8.190 nan 0.000 0.492 107 N N 0.525 119.241 118.700 0.027 0.000 2.365 107 N HA 0.360 5.101 4.740 0.002 0.000 0.257 107 N C 0.055 175.620 175.510 0.091 0.000 1.287 107 N CA 0.468 53.556 53.050 0.063 0.000 0.882 107 N CB 0.926 39.448 38.487 0.057 0.000 1.250 107 N HN 0.413 nan 8.380 nan 0.000 0.507 108 A N 0.765 123.640 122.820 0.092 0.000 2.462 108 A HA 0.381 4.703 4.320 0.002 0.000 0.243 108 A C 0.330 178.094 177.584 0.301 0.000 1.076 108 A CA 0.282 52.424 52.037 0.174 0.000 0.773 108 A CB 0.470 19.596 19.000 0.210 0.000 1.010 108 A HN 0.074 nan 8.150 nan 0.000 0.493 109 K N 1.089 121.609 120.400 0.201 0.000 2.156 109 K HA 0.447 4.768 4.320 0.002 0.000 0.254 109 K C -0.225 176.372 176.600 -0.005 0.000 0.950 109 K CA -0.581 55.784 56.287 0.130 0.000 0.849 109 K CB 1.315 33.830 32.500 0.026 0.000 1.100 109 K HN 0.826 nan 8.250 nan 0.000 0.434 110 D N 0.572 120.882 120.400 -0.150 0.000 2.539 110 D HA 0.051 4.692 4.640 0.002 0.000 0.280 110 D C 0.607 176.775 176.300 -0.221 0.000 1.208 110 D CA -0.446 53.360 54.000 -0.324 0.000 1.088 110 D CB 0.285 40.682 40.800 -0.671 0.000 1.149 110 D HN 0.492 nan 8.370 nan 0.000 0.596 111 K N -1.071 119.180 120.400 -0.249 0.000 2.209 111 K HA -0.124 4.197 4.320 0.002 0.000 0.204 111 K C 0.092 176.594 176.600 -0.163 0.000 1.048 111 K CA 1.272 57.453 56.287 -0.176 0.000 0.940 111 K CB -0.186 32.218 32.500 -0.160 0.000 0.729 111 K HN 0.143 nan 8.250 nan 0.000 0.451 112 D N 0.220 120.541 120.400 -0.133 0.000 2.340 112 D HA 0.113 4.754 4.640 0.002 0.000 0.217 112 D C 0.646 176.711 176.300 -0.391 0.000 1.081 112 D CA 0.712 54.607 54.000 -0.175 0.000 0.842 112 D CB 0.825 41.723 40.800 0.163 0.000 0.934 112 D HN 0.489 nan 8.370 nan 0.000 0.511 113 G N 0.689 109.321 108.800 -0.280 0.000 2.147 113 G HA2 -0.313 3.648 3.960 0.002 0.000 0.244 113 G HA3 -0.313 3.648 3.960 0.002 0.000 0.244 113 G C -0.131 174.556 174.900 -0.354 0.000 1.005 113 G CA -0.250 44.676 45.100 -0.290 0.000 0.713 113 G HN 0.350 nan 8.290 nan 0.000 0.515 114 Y N 1.290 121.515 120.300 -0.125 0.000 2.304 114 Y HA 0.503 5.054 4.550 0.002 0.000 0.328 114 Y C 1.434 177.464 175.900 0.217 0.000 1.123 114 Y CA 0.383 58.435 58.100 -0.080 0.000 1.218 114 Y CB 1.268 39.760 38.460 0.054 0.000 1.207 114 Y HN 0.298 nan 8.280 nan 0.000 0.495 115 T N -0.185 114.698 114.554 0.548 0.000 2.952 115 T HA 0.299 4.651 4.350 0.002 0.000 0.286 115 T C -2.199 172.741 174.700 0.401 0.000 1.024 115 T CA -2.553 59.849 62.100 0.504 0.000 1.029 115 T CB 1.792 70.896 68.868 0.393 0.000 1.094 115 T HN 0.246 nan 8.240 nan 0.000 0.515 116 P HA -0.074 nan 4.420 nan 0.000 0.218 116 P C 1.426 178.794 177.300 0.113 0.000 1.146 116 P CA 0.368 63.480 63.100 0.020 0.000 0.813 116 P CB 0.000 31.624 31.700 -0.128 0.000 0.778 117 L N -1.665 119.631 121.223 0.122 0.000 2.109 117 L HA -0.104 4.238 4.340 0.002 0.000 0.207 117 L C 2.106 179.023 176.870 0.077 0.000 1.086 117 L CA 1.944 56.823 54.840 0.065 0.000 0.760 117 L CB -1.207 40.852 42.059 -0.000 0.000 0.910 117 L HN 0.006 nan 8.230 nan 0.000 0.437 118 H N -1.173 118.011 119.070 0.191 0.000 2.387 118 H HA -0.074 4.484 4.556 0.004 0.000 0.299 118 H C 2.097 177.526 175.328 0.167 0.000 1.090 118 H CA 2.098 58.291 56.048 0.241 0.000 1.332 118 H CB -0.066 29.965 29.762 0.449 0.000 1.386 118 H HN 0.271 nan 8.280 nan 0.000 0.516 119 L N -0.617 120.774 121.223 0.279 0.000 2.131 119 L HA -0.010 4.332 4.340 0.002 0.000 0.206 119 L C 2.693 179.640 176.870 0.129 0.000 1.087 119 L CA 0.721 55.656 54.840 0.158 0.000 0.767 119 L CB -0.452 41.718 42.059 0.185 0.000 0.917 119 L HN 0.300 nan 8.230 nan 0.000 0.441 120 A N 0.382 123.286 122.820 0.139 0.000 1.933 120 A HA -0.114 4.207 4.320 0.002 0.000 0.218 120 A C 2.521 180.153 177.584 0.079 0.000 1.175 120 A CA 1.718 53.842 52.037 0.144 0.000 0.628 120 A CB -0.546 18.520 19.000 0.109 0.000 0.814 120 A HN 0.380 nan 8.150 nan 0.000 0.444 121 A N -0.334 122.520 122.820 0.057 0.000 1.897 121 A HA -0.080 4.242 4.320 0.002 0.000 0.215 121 A C 2.248 179.826 177.584 -0.010 0.000 1.181 121 A CA 1.507 53.557 52.037 0.021 0.000 0.620 121 A CB -0.470 18.546 19.000 0.026 0.000 0.821 121 A HN 0.554 nan 8.150 nan 0.000 0.443 122 R N -0.321 120.186 120.500 0.011 0.000 2.073 122 R HA -0.141 4.201 4.340 0.002 0.000 0.234 122 R C 1.682 177.933 176.300 -0.081 0.000 1.134 122 R CA 1.685 57.772 56.100 -0.022 0.000 0.952 122 R CB -0.242 30.054 30.300 -0.007 0.000 0.850 122 R HN 0.386 nan 8.270 nan 0.000 0.433 123 E N -0.649 119.487 120.200 -0.106 0.000 2.268 123 E HA -0.044 4.308 4.350 0.002 0.000 0.195 123 E C 0.997 177.348 176.600 -0.415 0.000 0.995 123 E CA 1.136 57.394 56.400 -0.237 0.000 0.836 123 E CB 0.136 29.710 29.700 -0.210 0.000 0.763 123 E HN 0.698 nan 8.360 nan 0.000 0.491 124 G N 1.660 110.262 108.800 -0.329 0.000 2.131 124 G HA2 -0.178 3.783 3.960 0.002 0.000 0.201 124 G HA3 -0.178 3.783 3.960 0.002 0.000 0.201 124 G C -0.228 174.502 174.900 -0.283 0.000 1.000 124 G CA -0.275 44.666 45.100 -0.266 0.000 0.680 124 G HN 0.260 nan 8.290 nan 0.000 0.514 125 H N 0.468 119.522 119.070 -0.027 0.000 2.908 125 H HA 0.330 4.886 4.556 0.001 0.000 0.269 125 H C 1.459 176.777 175.328 -0.016 0.000 1.303 125 H CA -0.071 55.959 56.048 -0.030 0.000 1.341 125 H CB 1.294 31.031 29.762 -0.042 0.000 1.519 125 H HN 0.230 nan 8.280 nan 0.000 0.505 126 L N 3.188 124.454 121.223 0.072 0.000 1.994 126 L HA -0.120 4.221 4.340 0.002 0.000 0.208 126 L C 1.930 178.828 176.870 0.047 0.000 1.071 126 L CA 1.764 56.631 54.840 0.045 0.000 0.745 126 L CB -0.258 41.816 42.059 0.026 0.000 0.892 126 L HN 0.499 nan 8.230 nan 0.000 0.431 127 E N -0.350 119.878 120.200 0.046 0.000 2.085 127 E HA -0.242 4.109 4.350 0.002 0.000 0.194 127 E C 2.298 178.914 176.600 0.027 0.000 0.994 127 E CA 1.692 58.110 56.400 0.030 0.000 0.801 127 E CB -0.248 29.465 29.700 0.022 0.000 0.743 127 E HN 0.576 nan 8.360 nan 0.000 0.453 128 I N 0.819 121.411 120.570 0.037 0.000 2.226 128 I HA -0.254 3.917 4.170 0.002 0.000 0.245 128 I C 2.424 178.560 176.117 0.032 0.000 1.100 128 I CA 0.752 62.066 61.300 0.024 0.000 1.374 128 I CB -0.290 37.720 38.000 0.017 0.000 1.057 128 I HN -0.009 nan 8.210 nan 0.000 0.413 129 V N 0.929 120.871 119.914 0.046 0.000 2.255 129 V HA -0.301 3.821 4.120 0.002 0.000 0.247 129 V C 2.382 178.490 176.094 0.025 0.000 1.051 129 V CA 2.049 64.371 62.300 0.037 0.000 1.018 129 V CB -0.651 31.196 31.823 0.040 0.000 0.641 129 V HN 0.443 nan 8.190 nan 0.000 0.445 130 E N -0.329 119.884 120.200 0.023 0.000 2.110 130 E HA -0.180 4.172 4.350 0.002 0.000 0.193 130 E C 2.233 178.841 176.600 0.012 0.000 0.988 130 E CA 1.456 57.866 56.400 0.016 0.000 0.804 130 E CB -0.228 29.481 29.700 0.016 0.000 0.745 130 E HN 0.454 nan 8.360 nan 0.000 0.458 131 V N 1.509 121.430 119.914 0.011 0.000 2.343 131 V HA -0.257 3.864 4.120 0.002 0.000 0.247 131 V C 2.300 178.398 176.094 0.006 0.000 1.051 131 V CA 1.461 63.765 62.300 0.007 0.000 1.036 131 V CB -0.391 31.435 31.823 0.005 0.000 0.654 131 V HN 0.274 nan 8.190 nan 0.000 0.451 132 L N -0.898 120.330 121.223 0.008 0.000 2.083 132 L HA -0.174 4.167 4.340 0.002 0.000 0.209 132 L C 2.397 179.271 176.870 0.007 0.000 1.083 132 L CA 1.349 56.193 54.840 0.007 0.000 0.752 132 L CB -0.472 41.594 42.059 0.011 0.000 0.899 132 L HN 0.313 nan 8.230 nan 0.000 0.433 133 L N -0.211 121.017 121.223 0.008 0.000 2.012 133 L HA -0.245 4.097 4.340 0.002 0.000 0.210 133 L C 2.430 179.302 176.870 0.004 0.000 1.073 133 L CA 1.565 56.408 54.840 0.006 0.000 0.748 133 L CB -0.465 41.597 42.059 0.006 0.000 0.891 133 L HN 0.247 nan 8.230 nan 0.000 0.431 134 K N -0.148 120.255 120.400 0.004 0.000 2.439 134 K HA -0.010 4.311 4.320 0.002 0.000 0.197 134 K C 1.950 178.552 176.600 0.003 0.000 1.041 134 K CA 0.822 57.111 56.287 0.003 0.000 0.970 134 K CB -0.062 32.440 32.500 0.003 0.000 0.773 134 K HN 0.262 nan 8.250 nan 0.000 0.479 135 A N 0.615 123.437 122.820 0.003 0.000 2.072 135 A HA 0.177 4.499 4.320 0.002 0.000 0.216 135 A C 1.476 179.062 177.584 0.004 0.000 1.156 135 A CA 1.019 53.057 52.037 0.003 0.000 0.701 135 A CB -0.017 18.984 19.000 0.001 0.000 0.816 135 A HN 0.372 nan 8.150 nan 0.000 0.458 136 G N -2.275 106.528 108.800 0.005 0.000 2.151 136 G HA2 0.258 4.220 3.960 0.002 0.000 0.140 136 G HA3 0.258 4.220 3.960 0.002 0.000 0.140 136 G C 0.243 175.149 174.900 0.010 0.000 1.020 136 G CA 0.006 45.109 45.100 0.007 0.000 0.688 136 G HN 1.346 nan 8.290 nan 0.000 0.500 137 A N 0.277 123.103 122.820 0.010 0.000 2.477 137 A HA 0.518 4.840 4.320 0.002 0.000 0.246 137 A C 0.312 177.905 177.584 0.015 0.000 1.078 137 A CA 0.658 52.704 52.037 0.016 0.000 0.770 137 A CB 0.411 19.419 19.000 0.013 0.000 1.011 137 A HN 0.541 nan 8.150 nan 0.000 0.494 138 D N 2.019 122.434 120.400 0.025 0.000 2.336 138 D HA 0.252 4.893 4.640 0.002 0.000 0.249 138 D C 1.236 177.544 176.300 0.013 0.000 1.213 138 D CA 0.187 54.201 54.000 0.024 0.000 0.870 138 D CB 0.927 41.750 40.800 0.039 0.000 1.076 138 D HN 0.320 nan 8.370 nan 0.000 0.483 139 V N 2.072 121.986 119.914 -0.001 0.000 2.667 139 V HA -0.069 4.052 4.120 0.002 0.000 0.252 139 V C 1.275 177.367 176.094 -0.004 0.000 1.065 139 V CA 0.921 63.212 62.300 -0.015 0.000 1.083 139 V CB -0.535 31.276 31.823 -0.020 0.000 0.692 139 V HN 0.453 nan 8.190 nan 0.000 0.468 140 N N 1.679 120.387 118.700 0.013 0.000 2.461 140 N HA 0.246 4.988 4.740 0.002 0.000 0.188 140 N C 0.828 176.380 175.510 0.069 0.000 1.134 140 N CA 0.816 53.885 53.050 0.031 0.000 0.878 140 N CB 0.035 38.534 38.487 0.021 0.000 0.972 140 N HN 0.662 nan 8.380 nan 0.000 0.456 141 A N 1.236 124.111 122.820 0.091 0.000 2.524 141 A HA 0.095 4.416 4.320 0.002 0.000 0.250 141 A C 0.225 177.997 177.584 0.314 0.000 1.078 141 A CA 0.048 52.201 52.037 0.193 0.000 0.761 141 A CB 0.137 19.301 19.000 0.273 0.000 1.012 141 A HN 0.243 nan 8.150 nan 0.000 0.500 142 Q N 2.029 121.953 119.800 0.207 0.000 2.312 142 Q HA 0.421 4.763 4.340 0.002 0.000 0.263 142 Q C -0.809 175.156 176.000 -0.058 0.000 0.995 142 Q CA -0.962 54.937 55.803 0.160 0.000 0.853 142 Q CB 1.594 30.381 28.738 0.082 0.000 1.300 142 Q HN 0.849 nan 8.270 nan 0.000 0.448 143 D N 0.864 121.108 120.400 -0.260 0.000 2.372 143 D HA -0.082 4.560 4.640 0.002 0.000 0.243 143 D C 0.841 176.946 176.300 -0.325 0.000 1.297 143 D CA -0.427 53.252 54.000 -0.535 0.000 0.958 143 D CB 0.651 40.884 40.800 -0.946 0.000 1.114 143 D HN 0.608 nan 8.370 nan 0.000 0.496 144 K N -0.746 119.383 120.400 -0.452 0.000 2.360 144 K HA -0.135 4.186 4.320 0.002 0.000 0.201 144 K C 1.319 177.658 176.600 -0.433 0.000 1.046 144 K CA 1.062 57.084 56.287 -0.442 0.000 0.945 144 K CB -0.477 31.690 32.500 -0.555 0.000 0.750 144 K HN 0.408 nan 8.250 nan 0.000 0.464 145 F N 0.714 120.566 119.950 -0.165 0.000 2.512 145 F HA 0.212 4.740 4.527 0.002 0.000 0.296 145 F C 1.708 177.477 175.800 -0.052 0.000 1.110 145 F CA 0.765 58.715 58.000 -0.083 0.000 1.446 145 F CB 0.503 39.470 39.000 -0.055 0.000 1.092 145 F HN 0.356 nan 8.300 nan 0.000 0.554 146 G N 0.173 109.026 108.800 0.088 0.000 2.179 146 G HA2 -0.221 3.740 3.960 0.002 0.000 0.220 146 G HA3 -0.221 3.740 3.960 0.002 0.000 0.220 146 G C 0.246 175.212 174.900 0.110 0.000 0.990 146 G CA -0.568 44.575 45.100 0.071 0.000 0.646 146 G HN 0.243 nan 8.290 nan 0.000 0.517 147 K N 1.917 122.404 120.400 0.146 0.000 2.172 147 K HA 0.505 4.826 4.320 0.002 0.000 0.276 147 K C 0.938 177.702 176.600 0.273 0.000 1.013 147 K CA 0.260 56.652 56.287 0.176 0.000 0.913 147 K CB 1.186 33.783 32.500 0.161 0.000 1.055 147 K HN 0.369 nan 8.250 nan 0.000 0.461 148 T N -0.471 114.234 114.554 0.252 0.000 2.847 148 T HA 0.185 4.536 4.350 0.002 0.000 0.279 148 T C -1.918 172.884 174.700 0.170 0.000 0.984 148 T CA -1.827 60.426 62.100 0.255 0.000 0.988 148 T CB 1.015 69.987 68.868 0.174 0.000 1.040 148 T HN 0.198 nan 8.240 nan 0.000 0.528 149 P HA -0.039 nan 4.420 nan 0.000 0.218 149 P C 1.129 178.471 177.300 0.070 0.000 1.148 149 P CA 0.627 63.665 63.100 -0.103 0.000 0.822 149 P CB -0.141 31.418 31.700 -0.234 0.000 0.784 150 F N 0.920 120.855 119.950 -0.024 0.000 2.186 150 F HA -0.148 4.379 4.527 0.001 0.000 0.299 150 F C 1.503 177.316 175.800 0.021 0.000 1.090 150 F CA 1.542 59.541 58.000 -0.001 0.000 1.307 150 F CB -0.572 38.427 39.000 -0.002 0.000 1.019 150 F HN -0.173 nan 8.300 nan 0.000 0.489 151 D N 0.652 121.070 120.400 0.030 0.000 2.097 151 D HA -0.164 4.477 4.640 0.002 0.000 0.197 151 D C 2.449 178.708 176.300 -0.068 0.000 0.984 151 D CA 1.709 55.682 54.000 -0.045 0.000 0.826 151 D CB -0.674 40.175 40.800 0.083 0.000 0.973 151 D HN 0.320 nan 8.370 nan 0.000 0.460 152 L N 0.625 121.864 121.223 0.028 0.000 2.083 152 L HA -0.097 4.245 4.340 0.002 0.000 0.209 152 L C 2.530 179.375 176.870 -0.042 0.000 1.083 152 L CA 1.035 55.896 54.840 0.034 0.000 0.752 152 L CB -0.524 41.622 42.059 0.146 0.000 0.899 152 L HN -0.027 nan 8.230 nan 0.000 0.433 153 A N 0.190 122.965 122.820 -0.076 0.000 1.902 153 A HA -0.215 4.106 4.320 0.002 0.000 0.217 153 A C 2.201 179.684 177.584 -0.168 0.000 1.181 153 A CA 1.737 53.712 52.037 -0.104 0.000 0.623 153 A CB -0.552 18.402 19.000 -0.077 0.000 0.818 153 A HN 0.309 nan 8.150 nan 0.000 0.443 154 I N -0.140 120.255 120.570 -0.292 0.000 2.761 154 I HA -0.086 4.086 4.170 0.002 0.000 0.261 154 I C 1.076 177.089 176.117 -0.174 0.000 1.198 154 I CA 1.117 62.244 61.300 -0.289 0.000 1.482 154 I CB -0.240 37.473 38.000 -0.479 0.000 1.100 154 I HN 0.197 nan 8.210 nan 0.000 0.445 155 D N 0.557 120.873 120.400 -0.141 0.000 2.219 155 D HA -0.078 4.563 4.640 0.002 0.000 0.205 155 D C 1.294 177.547 176.300 -0.077 0.000 0.970 155 D CA 0.945 54.890 54.000 -0.092 0.000 0.851 155 D CB -0.196 40.563 40.800 -0.068 0.000 0.943 155 D HN 0.397 nan 8.370 nan 0.000 0.488 156 N N -0.461 118.191 118.700 -0.080 0.000 2.230 156 N HA 0.116 4.858 4.740 0.002 0.000 0.202 156 N C 1.040 176.507 175.510 -0.072 0.000 1.119 156 N CA 0.534 53.541 53.050 -0.071 0.000 0.851 156 N CB 1.511 39.955 38.487 -0.072 0.000 0.990 156 N HN 0.150 nan 8.380 nan 0.000 0.497 157 G N 1.456 110.210 108.800 -0.077 0.000 2.143 157 G HA2 -0.241 3.721 3.960 0.002 0.000 0.249 157 G HA3 -0.241 3.721 3.960 0.002 0.000 0.249 157 G C -0.156 174.705 174.900 -0.065 0.000 0.981 157 G CA -0.385 44.675 45.100 -0.067 0.000 0.665 157 G HN 0.260 nan 8.290 nan 0.000 0.528 158 N N 1.143 119.798 118.700 -0.076 0.000 2.739 158 N HA 0.271 5.012 4.740 0.002 0.000 0.266 158 N C 1.285 176.762 175.510 -0.054 0.000 1.168 158 N CA 0.373 53.385 53.050 -0.064 0.000 1.055 158 N CB 0.619 39.065 38.487 -0.069 0.000 1.393 158 N HN 0.649 nan 8.380 nan 0.000 0.514 159 E N 0.751 120.929 120.200 -0.037 0.000 2.033 159 E HA -0.111 4.241 4.350 0.002 0.000 0.189 159 E C 0.602 177.210 176.600 0.013 0.000 0.979 159 E CA 0.747 57.137 56.400 -0.017 0.000 0.802 159 E CB 0.232 29.926 29.700 -0.011 0.000 0.763 159 E HN 0.422 nan 8.360 nan 0.000 0.449 160 D N 1.049 121.453 120.400 0.007 0.000 2.149 160 D HA -0.196 4.445 4.640 0.002 0.000 0.194 160 D C 2.044 178.362 176.300 0.030 0.000 1.001 160 D CA 1.134 55.145 54.000 0.018 0.000 0.849 160 D CB -0.187 40.618 40.800 0.008 0.000 0.939 160 D HN 0.245 nan 8.370 nan 0.000 0.449 161 I N 1.160 121.744 120.570 0.023 0.000 2.353 161 I HA -0.171 4.000 4.170 0.002 0.000 0.248 161 I C 2.643 178.810 176.117 0.083 0.000 1.119 161 I CA 0.667 61.989 61.300 0.037 0.000 1.417 161 I CB -0.245 37.763 38.000 0.013 0.000 1.078 161 I HN -0.096 nan 8.210 nan 0.000 0.421 162 A N 0.895 123.765 122.820 0.084 0.000 1.902 162 A HA -0.227 4.095 4.320 0.002 0.000 0.217 162 A C 2.186 179.975 177.584 0.342 0.000 1.181 162 A CA 1.715 53.879 52.037 0.213 0.000 0.623 162 A CB -0.564 18.439 19.000 0.004 0.000 0.818 162 A HN 0.453 nan 8.150 nan 0.000 0.443 163 E N -0.351 119.958 120.200 0.181 0.000 2.031 163 E HA -0.146 4.206 4.350 0.002 0.000 0.193 163 E C 2.001 178.648 176.600 0.079 0.000 0.994 163 E CA 1.387 57.862 56.400 0.124 0.000 0.800 163 E CB -0.418 29.325 29.700 0.072 0.000 0.752 163 E HN 0.368 nan 8.360 nan 0.000 0.447 164 V N 1.781 121.736 119.914 0.068 0.000 2.282 164 V HA -0.288 3.834 4.120 0.002 0.000 0.249 164 V C 2.373 178.489 176.094 0.036 0.000 1.057 164 V CA 1.664 63.989 62.300 0.042 0.000 1.032 164 V CB -0.521 31.325 31.823 0.039 0.000 0.645 164 V HN 0.266 nan 8.190 nan 0.000 0.447 165 L N -0.668 120.601 121.223 0.076 0.000 2.046 165 L HA -0.246 4.096 4.340 0.002 0.000 0.208 165 L C 2.622 179.461 176.870 -0.052 0.000 1.077 165 L CA 2.013 56.888 54.840 0.058 0.000 0.747 165 L CB -0.574 41.589 42.059 0.173 0.000 0.896 165 L HN 0.375 nan 8.230 nan 0.000 0.432 166 Q N 0.262 119.985 119.800 -0.129 0.000 2.224 166 Q HA -0.187 4.155 4.340 0.002 0.000 0.203 166 Q C 2.082 177.986 176.000 -0.160 0.000 0.970 166 Q CA 1.217 56.829 55.803 -0.319 0.000 0.865 166 Q CB 0.211 28.676 28.738 -0.454 0.000 0.922 166 Q HN 0.401 nan 8.270 nan 0.000 0.445 167 K N -0.261 120.092 120.400 -0.078 0.000 2.025 167 K HA -0.084 4.237 4.320 0.002 0.000 0.207 167 K C 2.075 178.646 176.600 -0.048 0.000 1.049 167 K CA 1.183 57.440 56.287 -0.050 0.000 0.933 167 K CB -0.179 32.308 32.500 -0.021 0.000 0.714 167 K HN 0.196 nan 8.250 nan 0.000 0.438 168 A N 1.626 124.422 122.820 -0.040 0.000 1.972 168 A HA 0.029 4.350 4.320 0.002 0.000 0.219 168 A C 1.413 178.969 177.584 -0.045 0.000 1.169 168 A CA 1.270 53.288 52.037 -0.032 0.000 0.635 168 A CB -0.453 18.536 19.000 -0.019 0.000 0.810 168 A HN 0.356 nan 8.150 nan 0.000 0.446 169 A N 0.000 122.776 122.820 -0.073 0.000 2.254 169 A HA 0.000 4.321 4.320 0.002 0.000 0.244 169 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 169 A CB 0.000 18.920 19.000 -0.133 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486