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 2gk4_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXKILVTSG GTSEAIDSVR SITNHSTGHL GKIITETLLS AGYEVCLITT DATA SEQUENCE KRALKPEPHP NLSIREITNT KDLLIEXQER VQDYQVLIHS XAVSDYTPVY DATA SEQUENCE XTGLEEVQAS SNLKEFLSXX XXXXXXXXXD EVQVLFLKKT PXIISLVKEW DATA SEQUENCE NPTIHLIGFK LLVDVTEDHL VDIARKSLIK NQADLIIAND LTQISADQHR DATA SEQUENCE AIFVEKNQLQ TVQTKEEIAE LLLEKIQAYH S 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.490 175.510 -0.034 0.000 1.280 -1 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 -1 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 3 I N 3.136 123.928 120.570 0.369 0.000 2.498 3 I HA 0.349 4.515 4.170 -0.006 0.000 0.290 3 I C -1.087 175.094 176.117 0.106 0.000 1.032 3 I CA -1.195 60.226 61.300 0.203 0.000 1.073 3 I CB 1.699 39.703 38.000 0.006 0.000 1.251 3 I HN 0.330 nan 8.210 nan 0.000 0.426 4 L N 7.679 128.853 121.223 -0.081 0.000 2.295 4 L HA 0.626 4.962 4.340 -0.006 0.000 0.285 4 L C -0.717 176.074 176.870 -0.131 0.000 1.035 4 L CA -0.302 54.365 54.840 -0.288 0.000 0.806 4 L CB 1.598 43.384 42.059 -0.454 0.000 1.214 4 L HN 0.295 nan 8.230 nan 0.000 0.426 5 V N 2.996 122.848 119.914 -0.105 0.000 2.656 5 V HA 0.652 4.768 4.120 -0.006 0.000 0.307 5 V C -0.092 175.978 176.094 -0.039 0.000 1.051 5 V CA -0.518 61.750 62.300 -0.053 0.000 0.893 5 V CB 2.155 33.951 31.823 -0.045 0.000 0.999 5 V HN 0.865 nan 8.190 nan 0.000 0.426 6 T N 0.820 115.375 114.554 0.000 0.000 2.888 6 T HA 0.895 5.241 4.350 -0.006 0.000 0.284 6 T C -0.282 174.382 174.700 -0.060 0.000 1.017 6 T CA -0.320 61.788 62.100 0.013 0.000 1.022 6 T CB 1.864 70.828 68.868 0.160 0.000 1.013 6 T HN 1.105 nan 8.240 nan 0.000 0.465 7 S N 0.521 116.178 115.700 -0.071 0.000 2.615 7 S HA 0.889 5.355 4.470 -0.006 0.000 0.269 7 S C 0.317 174.858 174.600 -0.098 0.000 1.161 7 S CA -0.089 58.039 58.200 -0.120 0.000 0.817 7 S CB 1.041 64.175 63.200 -0.110 0.000 1.131 7 S HN 2.494 nan 8.310 nan 0.000 0.467 8 G N -0.167 108.559 108.800 -0.124 0.000 2.545 8 G HA2 0.411 4.367 3.960 -0.006 0.000 0.216 8 G HA3 0.411 4.367 3.960 -0.006 0.000 0.216 8 G C 0.002 174.839 174.900 -0.104 0.000 1.314 8 G CA -0.088 44.948 45.100 -0.106 0.000 0.906 8 G HN 2.254 nan 8.290 nan 0.000 0.563 9 G N -0.879 107.882 108.800 -0.066 0.000 2.731 9 G HA2 0.869 4.825 3.960 -0.006 0.000 0.298 9 G HA3 0.869 4.825 3.960 -0.006 0.000 0.298 9 G C -0.155 174.741 174.900 -0.007 0.000 1.424 9 G CA 1.100 46.175 45.100 -0.042 0.000 1.029 9 G HN 1.809 nan 8.290 nan 0.000 0.518 10 T N -1.054 113.504 114.554 0.007 0.000 2.847 10 T HA 0.748 5.094 4.350 -0.006 0.000 0.279 10 T C 0.538 175.253 174.700 0.025 0.000 0.984 10 T CA -0.123 61.988 62.100 0.019 0.000 0.988 10 T CB 1.534 70.419 68.868 0.030 0.000 1.040 10 T HN 1.452 nan 8.240 nan 0.000 0.528 11 S N -0.044 115.672 115.700 0.026 0.000 2.547 11 S HA 0.596 5.062 4.470 -0.006 0.000 0.281 11 S C -1.445 173.173 174.600 0.030 0.000 1.118 11 S CA -1.007 57.210 58.200 0.028 0.000 0.947 11 S CB 1.875 65.090 63.200 0.025 0.000 1.053 11 S HN 0.729 nan 8.310 nan 0.000 0.482 12 E N 1.524 121.745 120.200 0.034 0.000 2.199 12 E HA 0.564 4.911 4.350 -0.006 0.000 0.265 12 E C -0.360 176.260 176.600 0.035 0.000 0.882 12 E CA -0.735 55.688 56.400 0.037 0.000 0.759 12 E CB 1.957 31.685 29.700 0.046 0.000 1.148 12 E HN 0.884 nan 8.360 nan 0.000 0.412 13 A N 3.324 126.164 122.820 0.032 0.000 2.477 13 A HA 0.235 4.551 4.320 -0.006 0.000 0.246 13 A C 0.946 178.551 177.584 0.035 0.000 1.078 13 A CA 0.016 52.070 52.037 0.029 0.000 0.770 13 A CB 0.096 19.112 19.000 0.026 0.000 1.011 13 A HN 0.722 nan 8.150 nan 0.000 0.494 14 I N 0.207 120.794 120.570 0.028 0.000 2.810 14 I HA 0.128 4.294 4.170 -0.006 0.000 0.262 14 I C 0.476 176.609 176.117 0.027 0.000 1.131 14 I CA 1.044 62.363 61.300 0.030 0.000 1.453 14 I CB 0.035 38.045 38.000 0.016 0.000 1.161 14 I HN 0.917 nan 8.210 nan 0.000 0.444 15 D N -2.261 118.149 120.400 0.018 0.000 3.103 15 D HA 0.045 4.681 4.640 -0.006 0.000 0.337 15 D C 0.635 176.943 176.300 0.013 0.000 1.356 15 D CA 0.104 54.114 54.000 0.016 0.000 0.951 15 D CB 0.154 40.958 40.800 0.007 0.000 1.438 15 D HN -0.132 nan 8.370 nan 0.000 0.562 16 S N -1.134 114.572 115.700 0.011 0.000 2.507 16 S HA -0.026 4.440 4.470 -0.006 0.000 0.235 16 S C 1.360 175.964 174.600 0.006 0.000 0.988 16 S CA 1.080 59.286 58.200 0.009 0.000 0.944 16 S CB -0.435 62.770 63.200 0.009 0.000 0.762 16 S HN 0.341 nan 8.310 nan 0.000 0.526 17 V N 0.040 119.955 119.914 0.002 0.000 3.151 17 V HA 0.353 4.470 4.120 -0.006 0.000 0.241 17 V C 1.027 177.120 176.094 -0.001 0.000 1.173 17 V CA 0.302 62.601 62.300 -0.001 0.000 1.154 17 V CB -0.094 31.726 31.823 -0.005 0.000 0.898 17 V HN 0.273 nan 8.190 nan 0.000 0.473 18 R N -0.439 120.060 120.500 -0.001 0.000 2.778 18 R HA 0.754 5.090 4.340 -0.006 0.000 0.277 18 R C -0.932 175.372 176.300 0.005 0.000 0.977 18 R CA -0.042 56.057 56.100 -0.002 0.000 0.950 18 R CB 2.130 32.425 30.300 -0.008 0.000 1.165 18 R HN 0.215 nan 8.270 nan 0.000 0.474 19 S N 1.292 116.996 115.700 0.007 0.000 2.588 19 S HA 0.488 4.954 4.470 -0.006 0.000 0.275 19 S C -0.911 173.698 174.600 0.015 0.000 1.130 19 S CA -0.738 57.470 58.200 0.015 0.000 0.855 19 S CB 1.435 64.645 63.200 0.016 0.000 1.116 19 S HN 0.315 nan 8.310 nan 0.000 0.472 20 I N 3.369 123.953 120.570 0.024 0.000 2.352 20 I HA 0.302 4.468 4.170 -0.006 0.000 0.290 20 I C 0.803 176.938 176.117 0.030 0.000 1.036 20 I CA -0.126 61.190 61.300 0.026 0.000 1.336 20 I CB 0.343 38.366 38.000 0.037 0.000 1.407 20 I HN 0.739 nan 8.210 nan 0.000 0.497 21 T N 3.116 117.686 114.554 0.028 0.000 2.885 21 T HA 0.592 4.939 4.350 -0.006 0.000 0.285 21 T C -0.300 174.426 174.700 0.042 0.000 1.019 21 T CA -0.980 61.140 62.100 0.033 0.000 1.010 21 T CB 1.702 70.588 68.868 0.031 0.000 1.022 21 T HN 0.441 nan 8.240 nan 0.000 0.466 22 N N 0.777 119.505 118.700 0.045 0.000 2.372 22 N HA 0.425 5.161 4.740 -0.006 0.000 0.285 22 N C -1.393 174.159 175.510 0.070 0.000 1.008 22 N CA -0.764 52.315 53.050 0.048 0.000 0.880 22 N CB 1.186 39.687 38.487 0.022 0.000 1.239 22 N HN 0.817 nan 8.380 nan 0.000 0.484 23 H N 0.705 119.766 119.070 -0.015 0.000 2.519 23 H HA 0.640 5.194 4.556 -0.005 0.000 0.316 23 H C -1.123 174.188 175.328 -0.028 0.000 1.065 23 H CA -0.195 55.841 56.048 -0.019 0.000 1.264 23 H CB 0.788 30.540 29.762 -0.017 0.000 1.413 23 H HN 0.351 nan 8.280 nan 0.000 0.465 24 S N 2.930 118.307 115.700 -0.539 0.000 2.566 24 S HA 0.141 4.607 4.470 -0.006 0.000 0.273 24 S C 0.836 175.150 174.600 -0.477 0.000 1.157 24 S CA -0.108 57.793 58.200 -0.499 0.000 0.938 24 S CB 0.766 63.812 63.200 -0.257 0.000 1.087 24 S HN 0.875 nan 8.310 nan 0.000 0.474 25 T N 1.255 115.566 114.554 -0.406 0.000 3.072 25 T HA 0.220 4.566 4.350 -0.006 0.000 0.266 25 T C 1.593 176.230 174.700 -0.104 0.000 1.127 25 T CA 1.032 63.016 62.100 -0.193 0.000 1.107 25 T CB -0.666 68.149 68.868 -0.087 0.000 0.910 25 T HN 1.936 nan 8.240 nan 0.000 0.513 26 G N 0.935 109.663 108.800 -0.120 0.000 2.203 26 G HA2 -0.388 3.568 3.960 -0.006 0.000 0.263 26 G HA3 -0.388 3.568 3.960 -0.006 0.000 0.263 26 G C 0.499 175.393 174.900 -0.011 0.000 1.012 26 G CA 0.803 45.847 45.100 -0.093 0.000 0.749 26 G HN 0.750 nan 8.290 nan 0.000 0.512 27 H N -0.955 118.059 119.070 -0.093 0.000 2.319 27 H HA -0.117 4.436 4.556 -0.005 0.000 0.297 27 H C 2.630 177.923 175.328 -0.058 0.000 1.097 27 H CA 1.621 57.636 56.048 -0.055 0.000 1.285 27 H CB 0.125 29.870 29.762 -0.028 0.000 1.368 27 H HN 0.458 nan 8.280 nan 0.000 0.495 28 L N 0.742 121.881 121.223 -0.141 0.000 2.093 28 L HA -0.002 4.334 4.340 -0.006 0.000 0.208 28 L C 2.666 179.433 176.870 -0.172 0.000 1.085 28 L CA 1.846 56.552 54.840 -0.224 0.000 0.755 28 L CB -1.035 40.886 42.059 -0.229 0.000 0.904 28 L HN 0.362 nan 8.230 nan 0.000 0.435 29 G N -0.687 108.012 108.800 -0.169 0.000 2.442 29 G HA2 -0.354 3.602 3.960 -0.006 0.000 0.219 29 G HA3 -0.354 3.602 3.960 -0.006 0.000 0.219 29 G C 1.718 176.579 174.900 -0.066 0.000 1.141 29 G CA 0.944 45.968 45.100 -0.127 0.000 0.763 29 G HN 0.465 nan 8.290 nan 0.000 0.554 30 K N 0.098 120.475 120.400 -0.037 0.000 2.026 30 K HA -0.003 4.313 4.320 -0.006 0.000 0.208 30 K C 2.474 179.070 176.600 -0.006 0.000 1.048 30 K CA 1.104 57.393 56.287 0.003 0.000 0.929 30 K CB -0.275 32.265 32.500 0.066 0.000 0.713 30 K HN 0.358 nan 8.250 nan 0.000 0.439 31 I N 1.046 121.591 120.570 -0.042 0.000 2.179 31 I HA -0.289 3.877 4.170 -0.006 0.000 0.242 31 I C 2.269 178.367 176.117 -0.032 0.000 1.088 31 I CA 1.189 62.459 61.300 -0.050 0.000 1.357 31 I CB -0.206 37.717 38.000 -0.129 0.000 1.051 31 I HN 0.187 nan 8.210 nan 0.000 0.409 32 I N 0.226 120.773 120.570 -0.039 0.000 2.163 32 I HA -0.311 3.855 4.170 -0.006 0.000 0.243 32 I C 2.563 178.672 176.117 -0.013 0.000 1.085 32 I CA 1.700 62.990 61.300 -0.016 0.000 1.347 32 I CB -0.643 37.353 38.000 -0.006 0.000 1.044 32 I HN 0.246 nan 8.210 nan 0.000 0.408 33 T N 0.077 114.619 114.554 -0.020 0.000 2.684 33 T HA -0.212 4.134 4.350 -0.006 0.000 0.267 33 T C 1.750 176.439 174.700 -0.019 0.000 1.036 33 T CA 1.550 63.639 62.100 -0.018 0.000 1.148 33 T CB -0.304 68.553 68.868 -0.018 0.000 0.863 33 T HN 0.410 nan 8.240 nan 0.000 0.436 34 E N 0.407 120.600 120.200 -0.012 0.000 2.085 34 E HA -0.117 4.229 4.350 -0.006 0.000 0.194 34 E C 2.461 179.061 176.600 0.001 0.000 0.994 34 E CA 1.437 57.831 56.400 -0.010 0.000 0.801 34 E CB -0.225 29.482 29.700 0.012 0.000 0.743 34 E HN 0.375 nan 8.360 nan 0.000 0.453 35 T N 1.264 115.827 114.554 0.015 0.000 2.746 35 T HA -0.113 4.233 4.350 -0.006 0.000 0.267 35 T C 1.888 176.633 174.700 0.076 0.000 1.039 35 T CA 0.833 62.956 62.100 0.038 0.000 1.142 35 T CB -0.113 68.775 68.868 0.034 0.000 0.866 35 T HN 0.086 nan 8.240 nan 0.000 0.444 36 L N 0.198 121.465 121.223 0.074 0.000 2.072 36 L HA 0.042 4.378 4.340 -0.006 0.000 0.205 36 L C 2.430 179.412 176.870 0.187 0.000 1.079 36 L CA 0.885 55.830 54.840 0.176 0.000 0.752 36 L CB -0.564 41.533 42.059 0.064 0.000 0.906 36 L HN 0.233 nan 8.230 nan 0.000 0.436 37 L N -0.819 120.409 121.223 0.008 0.000 2.046 37 L HA -0.194 4.142 4.340 -0.006 0.000 0.208 37 L C 2.668 179.481 176.870 -0.095 0.000 1.077 37 L CA 1.137 55.872 54.840 -0.175 0.000 0.747 37 L CB -0.495 41.268 42.059 -0.494 0.000 0.896 37 L HN 0.183 nan 8.230 nan 0.000 0.432 38 S N -0.173 115.520 115.700 -0.012 0.000 2.423 38 S HA -0.077 4.389 4.470 -0.006 0.000 0.231 38 S C 1.966 176.596 174.600 0.050 0.000 1.014 38 S CA 1.011 59.237 58.200 0.043 0.000 0.965 38 S CB -0.186 63.043 63.200 0.049 0.000 0.785 38 S HN 0.480 nan 8.310 nan 0.000 0.495 39 A N 0.325 123.191 122.820 0.077 0.000 2.235 39 A HA 0.477 4.793 4.320 -0.006 0.000 0.208 39 A C 1.668 179.173 177.584 -0.131 0.000 1.172 39 A CA 0.857 52.924 52.037 0.050 0.000 0.786 39 A CB -0.671 18.460 19.000 0.219 0.000 0.804 39 A HN 0.828 nan 8.150 nan 0.000 0.479 40 G N -2.552 106.197 108.800 -0.086 0.000 2.176 40 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.232 40 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.232 40 G C 0.009 174.801 174.900 -0.180 0.000 0.986 40 G CA 0.098 45.116 45.100 -0.136 0.000 0.643 40 G HN 0.437 nan 8.290 nan 0.000 0.522 41 Y N 0.895 121.220 120.300 0.041 0.000 2.326 41 Y HA 0.474 5.020 4.550 -0.007 0.000 0.333 41 Y C 0.990 176.914 175.900 0.040 0.000 1.240 41 Y CA 0.030 58.159 58.100 0.048 0.000 1.365 41 Y CB 0.674 39.172 38.460 0.064 0.000 1.289 41 Y HN 0.242 nan 8.280 nan 0.000 0.548 42 E N 1.875 122.215 120.200 0.233 0.000 2.229 42 E HA 0.440 4.786 4.350 -0.006 0.000 0.283 42 E C -1.647 175.077 176.600 0.207 0.000 1.030 42 E CA -0.420 56.086 56.400 0.177 0.000 0.836 42 E CB 0.712 30.494 29.700 0.136 0.000 1.068 42 E HN 0.420 nan 8.360 nan 0.000 0.401 43 V N 5.083 125.091 119.914 0.158 0.000 2.540 43 V HA 0.232 4.348 4.120 -0.006 0.000 0.302 43 V C -0.494 175.672 176.094 0.119 0.000 1.035 43 V CA -1.039 61.338 62.300 0.129 0.000 0.873 43 V CB 1.493 33.349 31.823 0.056 0.000 0.992 43 V HN 0.859 nan 8.190 nan 0.000 0.428 44 C N 7.250 126.603 119.300 0.088 0.000 2.264 44 C HA 0.737 5.193 4.460 -0.006 0.000 0.324 44 C C -0.374 174.576 174.990 -0.066 0.000 1.267 44 C CA -0.604 58.418 59.018 0.007 0.000 1.618 44 C CB -0.095 27.603 27.740 -0.069 0.000 2.278 44 C HN 0.827 nan 8.230 nan 0.000 0.499 45 L N 8.704 129.910 121.223 -0.028 0.000 2.262 45 L HA 0.599 4.935 4.340 -0.006 0.000 0.288 45 L C -0.521 176.328 176.870 -0.034 0.000 1.035 45 L CA -0.057 54.762 54.840 -0.034 0.000 0.820 45 L CB 0.647 42.697 42.059 -0.015 0.000 1.204 45 L HN 0.530 nan 8.230 nan 0.000 0.424 46 I N 5.089 125.632 120.570 -0.045 0.000 2.312 46 I HA 0.404 4.570 4.170 -0.006 0.000 0.291 46 I C 0.509 176.615 176.117 -0.019 0.000 1.031 46 I CA 0.063 61.344 61.300 -0.030 0.000 1.293 46 I CB 0.396 38.376 38.000 -0.034 0.000 1.403 46 I HN 0.673 nan 8.210 nan 0.000 0.484 47 T N 4.522 119.067 114.554 -0.015 0.000 2.654 47 T HA 0.700 5.046 4.350 -0.006 0.000 0.289 47 T C -0.367 174.326 174.700 -0.012 0.000 1.062 47 T CA -0.219 61.870 62.100 -0.018 0.000 1.041 47 T CB 1.806 70.661 68.868 -0.022 0.000 1.417 47 T HN 0.707 nan 8.240 nan 0.000 0.510 48 T N -0.390 114.154 114.554 -0.015 0.000 2.930 48 T HA 0.499 4.845 4.350 -0.006 0.000 0.290 48 T C 1.042 175.739 174.700 -0.005 0.000 1.052 48 T CA -0.543 61.552 62.100 -0.008 0.000 1.017 48 T CB 1.741 70.604 68.868 -0.009 0.000 1.137 48 T HN 0.700 nan 8.240 nan 0.000 0.511 49 K N 1.238 121.639 120.400 0.002 0.000 2.023 49 K HA -0.217 4.100 4.320 -0.006 0.000 0.227 49 K C 1.915 178.517 176.600 0.005 0.000 1.054 49 K CA 2.030 58.321 56.287 0.005 0.000 0.977 49 K CB -0.276 32.229 32.500 0.009 0.000 0.733 49 K HN 0.635 nan 8.250 nan 0.000 0.451 50 R N -0.147 120.358 120.500 0.007 0.000 2.334 50 R HA 0.318 4.654 4.340 -0.006 0.000 0.220 50 R C -0.145 176.156 176.300 0.001 0.000 0.917 50 R CA 0.121 56.227 56.100 0.010 0.000 1.073 50 R CB 0.379 30.694 30.300 0.025 0.000 1.056 50 R HN 0.326 nan 8.270 nan 0.000 0.506 51 A N 1.047 123.859 122.820 -0.012 0.000 2.466 51 A HA 0.161 4.477 4.320 -0.006 0.000 0.238 51 A C 0.142 177.716 177.584 -0.016 0.000 1.074 51 A CA -0.266 51.754 52.037 -0.029 0.000 0.774 51 A CB 0.224 19.200 19.000 -0.040 0.000 1.015 51 A HN 0.238 nan 8.150 nan 0.000 0.498 52 L N 1.361 122.574 121.223 -0.016 0.000 2.453 52 L HA 0.199 4.535 4.340 -0.006 0.000 0.272 52 L C 0.424 177.298 176.870 0.007 0.000 1.182 52 L CA 0.503 55.341 54.840 -0.002 0.000 0.858 52 L CB 0.237 42.300 42.059 0.007 0.000 1.120 52 L HN 0.679 nan 8.230 nan 0.000 0.474 53 K N 3.653 124.060 120.400 0.012 0.000 2.316 53 K HA 0.506 4.823 4.320 -0.006 0.000 0.251 53 K C -2.417 174.199 176.600 0.026 0.000 0.934 53 K CA -1.729 54.568 56.287 0.016 0.000 0.802 53 K CB 1.773 34.281 32.500 0.014 0.000 1.171 53 K HN 0.235 nan 8.250 nan 0.000 0.426 54 P HA 0.012 nan 4.420 nan 0.000 0.272 54 P C -0.720 176.608 177.300 0.046 0.000 1.240 54 P CA -0.342 62.781 63.100 0.038 0.000 0.791 54 P CB 0.483 32.202 31.700 0.032 0.000 0.978 55 E N 1.361 121.594 120.200 0.056 0.000 2.418 55 E HA 0.111 4.457 4.350 -0.006 0.000 0.261 55 E C -1.943 174.707 176.600 0.084 0.000 1.070 55 E CA -1.349 55.087 56.400 0.060 0.000 0.931 55 E CB -0.933 28.803 29.700 0.061 0.000 0.954 55 E HN 0.326 nan 8.360 nan 0.000 0.439 56 P HA -0.018 nan 4.420 nan 0.000 0.265 56 P C -0.355 177.022 177.300 0.129 0.000 1.187 56 P CA 0.856 64.006 63.100 0.084 0.000 0.766 56 P CB 0.403 32.132 31.700 0.049 0.000 0.820 57 H N 3.420 122.507 119.070 0.029 0.000 3.038 57 H HA 0.176 4.728 4.556 -0.007 0.000 0.362 57 H C -2.104 173.244 175.328 0.032 0.000 1.167 57 H CA -1.820 54.246 56.048 0.031 0.000 1.197 57 H CB 2.305 32.089 29.762 0.038 0.000 1.840 57 H HN 0.200 nan 8.280 nan 0.000 0.540 58 P HA -0.095 nan 4.420 nan 0.000 0.221 58 P C 0.422 177.817 177.300 0.158 0.000 1.145 58 P CA 0.932 64.036 63.100 0.007 0.000 0.795 58 P CB 0.579 32.225 31.700 -0.090 0.000 0.775 59 N N -0.767 118.179 118.700 0.409 0.000 2.235 59 N HA 0.119 4.856 4.740 -0.006 0.000 0.209 59 N C -0.008 175.619 175.510 0.195 0.000 1.122 59 N CA -0.134 53.080 53.050 0.273 0.000 0.845 59 N CB -0.020 38.618 38.487 0.253 0.000 1.004 59 N HN 0.166 nan 8.380 nan 0.000 0.499 60 L N 1.005 122.350 121.223 0.204 0.000 2.307 60 L HA 0.533 4.870 4.340 -0.006 0.000 0.284 60 L C -0.192 176.739 176.870 0.102 0.000 1.023 60 L CA -0.534 54.379 54.840 0.121 0.000 0.810 60 L CB 1.349 43.474 42.059 0.109 0.000 1.231 60 L HN 0.037 nan 8.230 nan 0.000 0.423 61 S N 4.879 120.630 115.700 0.084 0.000 2.542 61 S HA 0.815 5.281 4.470 -0.006 0.000 0.293 61 S C -0.650 173.978 174.600 0.046 0.000 1.089 61 S CA -0.765 57.475 58.200 0.068 0.000 0.961 61 S CB 1.452 64.698 63.200 0.077 0.000 1.062 61 S HN 0.514 nan 8.310 nan 0.000 0.483 62 I N 1.849 122.439 120.570 0.035 0.000 2.498 62 I HA 0.499 4.665 4.170 -0.006 0.000 0.290 62 I C -0.314 175.812 176.117 0.015 0.000 1.032 62 I CA -0.757 60.555 61.300 0.020 0.000 1.073 62 I CB 1.947 39.959 38.000 0.020 0.000 1.251 62 I HN 0.505 nan 8.210 nan 0.000 0.426 63 R N 5.502 126.005 120.500 0.004 0.000 2.409 63 R HA 0.403 4.739 4.340 -0.006 0.000 0.313 63 R C -0.918 175.382 176.300 -0.000 0.000 0.953 63 R CA -0.736 55.366 56.100 0.003 0.000 0.849 63 R CB 2.108 32.408 30.300 -0.001 0.000 1.171 63 R HN 0.600 nan 8.270 nan 0.000 0.458 64 E N 4.223 124.424 120.200 0.003 0.000 2.229 64 E HA 0.277 4.623 4.350 -0.006 0.000 0.283 64 E C 0.282 176.884 176.600 0.003 0.000 1.030 64 E CA -0.201 56.200 56.400 0.002 0.000 0.836 64 E CB 1.369 31.072 29.700 0.004 0.000 1.068 64 E HN 0.480 nan 8.360 nan 0.000 0.401 65 I N -1.125 119.447 120.570 0.004 0.000 3.170 65 I HA 0.468 4.634 4.170 -0.006 0.000 0.312 65 I C 0.281 176.404 176.117 0.009 0.000 1.085 65 I CA -0.760 60.544 61.300 0.007 0.000 0.999 65 I CB 2.224 40.229 38.000 0.008 0.000 1.233 65 I HN 0.216 nan 8.210 nan 0.000 0.467 66 T N 0.687 115.248 114.554 0.012 0.000 3.056 66 T HA 0.222 4.568 4.350 -0.006 0.000 0.243 66 T C 0.196 174.906 174.700 0.018 0.000 0.995 66 T CA 0.318 62.427 62.100 0.014 0.000 1.091 66 T CB -0.195 68.682 68.868 0.014 0.000 0.990 66 T HN 0.842 nan 8.240 nan 0.000 0.464 67 N N -0.138 118.574 118.700 0.021 0.000 2.831 67 N HA 0.342 5.078 4.740 -0.006 0.000 0.276 67 N C 0.446 175.973 175.510 0.029 0.000 1.416 67 N CA -0.655 52.410 53.050 0.025 0.000 0.799 67 N CB 0.141 38.643 38.487 0.025 0.000 1.554 67 N HN -0.273 nan 8.380 nan 0.000 0.541 68 T N -0.490 114.083 114.554 0.033 0.000 2.788 68 T HA -0.146 4.200 4.350 -0.006 0.000 0.268 68 T C 1.361 176.080 174.700 0.033 0.000 1.044 68 T CA 1.586 63.707 62.100 0.035 0.000 1.139 68 T CB -0.291 68.598 68.868 0.035 0.000 0.867 68 T HN 0.561 nan 8.240 nan 0.000 0.454 69 K N 0.778 121.196 120.400 0.030 0.000 2.009 69 K HA -0.189 4.127 4.320 -0.006 0.000 0.210 69 K C 1.887 178.500 176.600 0.021 0.000 1.049 69 K CA 1.897 58.200 56.287 0.027 0.000 0.929 69 K CB -0.160 32.354 32.500 0.023 0.000 0.714 69 K HN 0.145 nan 8.250 nan 0.000 0.440 70 D N 0.781 121.192 120.400 0.018 0.000 2.133 70 D HA -0.192 4.444 4.640 -0.006 0.000 0.195 70 D C 1.835 178.144 176.300 0.014 0.000 0.997 70 D CA 0.945 54.953 54.000 0.013 0.000 0.840 70 D CB -0.231 40.577 40.800 0.013 0.000 0.947 70 D HN 0.166 nan 8.370 nan 0.000 0.452 71 L N 0.748 121.984 121.223 0.022 0.000 2.056 71 L HA -0.074 4.262 4.340 -0.006 0.000 0.207 71 L C 2.016 178.905 176.870 0.031 0.000 1.078 71 L CA 1.282 56.136 54.840 0.022 0.000 0.749 71 L CB -0.694 41.383 42.059 0.031 0.000 0.901 71 L HN 0.064 nan 8.230 nan 0.000 0.433 72 L N -0.428 120.822 121.223 0.046 0.000 2.042 72 L HA -0.242 4.094 4.340 -0.006 0.000 0.210 72 L C 2.537 179.436 176.870 0.049 0.000 1.076 72 L CA 2.142 57.034 54.840 0.087 0.000 0.749 72 L CB -0.702 41.413 42.059 0.093 0.000 0.893 72 L HN 0.362 nan 8.230 nan 0.000 0.432 73 I N -0.090 120.485 120.570 0.009 0.000 2.163 73 I HA -0.236 3.930 4.170 -0.006 0.000 0.243 73 I C 1.528 177.621 176.117 -0.040 0.000 1.085 73 I CA 0.587 61.868 61.300 -0.030 0.000 1.347 73 I CB -0.314 37.673 38.000 -0.021 0.000 1.044 73 I HN 0.276 nan 8.210 nan 0.000 0.408 77 E N 1.732 121.844 120.200 -0.146 0.000 2.047 77 E HA -0.070 4.276 4.350 -0.006 0.000 0.191 77 E C 1.708 178.308 176.600 0.001 0.000 0.987 77 E CA 1.147 57.505 56.400 -0.070 0.000 0.799 77 E CB 0.323 30.000 29.700 -0.039 0.000 0.752 77 E HN 0.145 nan 8.360 nan 0.000 0.449 78 R N -0.457 120.068 120.500 0.043 0.000 2.225 78 R HA 0.098 4.434 4.340 -0.006 0.000 0.194 78 R C 2.386 178.834 176.300 0.247 0.000 0.957 78 R CA 0.252 56.448 56.100 0.160 0.000 1.042 78 R CB 0.089 30.436 30.300 0.079 0.000 1.004 78 R HN 0.053 nan 8.270 nan 0.000 0.509 79 V N 2.135 122.147 119.914 0.164 0.000 2.324 79 V HA -0.293 3.823 4.120 -0.006 0.000 0.250 79 V C 2.086 178.316 176.094 0.226 0.000 1.060 79 V CA 1.878 64.305 62.300 0.212 0.000 1.042 79 V CB -0.317 31.669 31.823 0.272 0.000 0.650 79 V HN 0.377 nan 8.190 nan 0.000 0.450 80 Q N -1.043 118.859 119.800 0.169 0.000 2.364 80 Q HA -0.190 4.146 4.340 -0.006 0.000 0.209 80 Q C 1.329 177.391 176.000 0.103 0.000 0.977 80 Q CA 1.271 57.151 55.803 0.127 0.000 0.885 80 Q CB -0.127 28.657 28.738 0.076 0.000 0.941 80 Q HN 0.663 nan 8.270 nan 0.000 0.464 81 D N -1.163 119.315 120.400 0.130 0.000 2.349 81 D HA 0.042 4.678 4.640 -0.006 0.000 0.214 81 D C -0.486 175.691 176.300 -0.204 0.000 1.063 81 D CA 0.434 54.417 54.000 -0.029 0.000 0.847 81 D CB 0.356 41.108 40.800 -0.080 0.000 0.933 81 D HN 0.119 nan 8.370 nan 0.000 0.513 82 Y N 0.156 120.486 120.300 0.050 0.000 2.485 82 Y HA 0.247 4.793 4.550 -0.006 0.000 0.345 82 Y C 1.067 177.003 175.900 0.059 0.000 0.998 82 Y CA -0.712 57.419 58.100 0.051 0.000 1.059 82 Y CB 1.701 40.185 38.460 0.041 0.000 1.234 82 Y HN -0.377 nan 8.280 nan 0.000 0.461 83 Q N 0.610 120.523 119.800 0.188 0.000 2.384 83 Q HA 0.279 4.615 4.340 -0.006 0.000 0.207 83 Q C -0.873 175.213 176.000 0.142 0.000 0.904 83 Q CA 0.313 56.211 55.803 0.157 0.000 0.933 83 Q CB 0.858 29.689 28.738 0.153 0.000 1.077 83 Q HN 0.373 nan 8.270 nan 0.000 0.522 84 V N 0.739 120.727 119.914 0.123 0.000 2.851 84 V HA 0.453 4.570 4.120 -0.006 0.000 0.307 84 V C -1.626 174.463 176.094 -0.008 0.000 1.129 84 V CA -1.068 61.241 62.300 0.015 0.000 0.932 84 V CB 2.274 34.063 31.823 -0.057 0.000 1.024 84 V HN 0.015 nan 8.190 nan 0.000 0.426 85 L N 5.403 126.580 121.223 -0.075 0.000 2.381 85 L HA 0.746 5.082 4.340 -0.006 0.000 0.274 85 L C -1.111 175.700 176.870 -0.098 0.000 0.988 85 L CA 0.005 54.800 54.840 -0.074 0.000 0.824 85 L CB 1.548 43.576 42.059 -0.052 0.000 1.263 85 L HN 0.608 nan 8.230 nan 0.000 0.410 86 I N 4.883 125.421 120.570 -0.053 0.000 2.390 86 I HA 0.265 4.431 4.170 -0.006 0.000 0.283 86 I C -1.022 175.159 176.117 0.107 0.000 1.016 86 I CA -0.580 60.718 61.300 -0.003 0.000 1.151 86 I CB 1.062 39.054 38.000 -0.014 0.000 1.293 86 I HN 0.625 nan 8.210 nan 0.000 0.458 87 H N 6.005 125.098 119.070 0.039 0.000 2.724 87 H HA 0.482 5.034 4.556 -0.006 0.000 0.278 87 H C -0.172 175.213 175.328 0.096 0.000 1.159 87 H CA -0.538 55.529 56.048 0.032 0.000 1.254 87 H CB 0.662 30.426 29.762 0.002 0.000 1.412 87 H HN 0.600 nan 8.280 nan 0.000 0.488 91 V N 1.418 121.327 119.914 -0.008 0.000 2.638 91 V HA 0.673 4.790 4.120 -0.006 0.000 0.306 91 V C 0.702 176.820 176.094 0.039 0.000 1.052 91 V CA -0.528 61.794 62.300 0.037 0.000 0.885 91 V CB 2.029 33.906 31.823 0.090 0.000 0.999 91 V HN 1.138 nan 8.190 nan 0.000 0.424 92 S N 2.071 117.800 115.700 0.048 0.000 2.531 92 S HA 0.087 4.553 4.470 -0.006 0.000 0.279 92 S C 0.887 175.515 174.600 0.047 0.000 1.305 92 S CA -0.445 57.797 58.200 0.069 0.000 1.058 92 S CB 0.407 63.660 63.200 0.089 0.000 0.899 92 S HN 0.758 nan 8.310 nan 0.000 0.493 93 D N 3.055 123.480 120.400 0.041 0.000 2.348 93 D HA 0.021 4.657 4.640 -0.006 0.000 0.216 93 D C -0.445 175.640 176.300 -0.358 0.000 0.970 93 D CA 1.154 55.081 54.000 -0.123 0.000 0.889 93 D CB 0.033 40.758 40.800 -0.125 0.000 0.912 93 D HN 0.584 nan 8.370 nan 0.000 0.524 94 Y N -0.559 119.761 120.300 0.034 0.000 2.409 94 Y HA 0.315 4.861 4.550 -0.007 0.000 0.343 94 Y C 0.426 176.352 175.900 0.043 0.000 0.973 94 Y CA -0.852 57.272 58.100 0.040 0.000 1.064 94 Y CB 2.202 40.685 38.460 0.039 0.000 1.207 94 Y HN -0.406 nan 8.280 nan 0.000 0.452 95 T N 5.540 120.202 114.554 0.180 0.000 2.797 95 T HA 0.452 4.798 4.350 -0.006 0.000 0.279 95 T C -2.852 171.935 174.700 0.146 0.000 0.991 95 T CA -2.622 59.555 62.100 0.129 0.000 0.979 95 T CB 0.800 69.719 68.868 0.084 0.000 0.943 95 T HN 0.277 nan 8.240 nan 0.000 0.444 96 P HA 0.116 nan 4.420 nan 0.000 0.267 96 P C 0.200 177.586 177.300 0.143 0.000 1.205 96 P CA -0.057 63.117 63.100 0.123 0.000 0.765 96 P CB 1.168 32.919 31.700 0.085 0.000 0.828 97 V N 2.794 122.824 119.914 0.194 0.000 2.996 97 V HA 0.190 4.307 4.120 -0.006 0.000 0.235 97 V C 0.482 176.759 176.094 0.306 0.000 1.205 97 V CA 0.966 63.395 62.300 0.215 0.000 1.225 97 V CB -0.329 31.620 31.823 0.210 0.000 0.995 97 V HN 0.553 nan 8.190 nan 0.000 0.484 101 G N 1.201 109.960 108.800 -0.068 0.000 2.491 101 G HA2 0.433 4.389 3.960 -0.006 0.000 0.242 101 G HA3 0.433 4.389 3.960 -0.006 0.000 0.242 101 G C 1.066 175.942 174.900 -0.041 0.000 1.266 101 G CA -0.189 44.883 45.100 -0.045 0.000 0.844 101 G HN 0.742 nan 8.290 nan 0.000 0.571 102 L N 0.874 122.071 121.223 -0.044 0.000 2.079 102 L HA -0.089 4.247 4.340 -0.006 0.000 0.210 102 L C 2.555 179.426 176.870 0.001 0.000 1.081 102 L CA 2.081 56.899 54.840 -0.037 0.000 0.752 102 L CB -0.461 41.575 42.059 -0.037 0.000 0.896 102 L HN 0.783 nan 8.230 nan 0.000 0.433 103 E N -0.765 119.444 120.200 0.014 0.000 2.110 103 E HA -0.289 4.057 4.350 -0.006 0.000 0.193 103 E C 2.025 178.668 176.600 0.071 0.000 0.988 103 E CA 1.280 57.702 56.400 0.037 0.000 0.804 103 E CB -0.073 29.646 29.700 0.031 0.000 0.745 103 E HN 0.668 nan 8.360 nan 0.000 0.458 104 E N 0.595 120.847 120.200 0.087 0.000 2.077 104 E HA -0.170 4.176 4.350 -0.006 0.000 0.193 104 E C 2.032 178.776 176.600 0.241 0.000 0.989 104 E CA 1.149 57.650 56.400 0.168 0.000 0.800 104 E CB 0.189 30.013 29.700 0.206 0.000 0.746 104 E HN 0.030 nan 8.360 nan 0.000 0.452 105 V N 0.895 120.874 119.914 0.109 0.000 2.307 105 V HA -0.239 3.877 4.120 -0.006 0.000 0.245 105 V C 2.534 178.739 176.094 0.184 0.000 1.045 105 V CA 1.978 64.340 62.300 0.103 0.000 1.024 105 V CB -0.699 31.100 31.823 -0.040 0.000 0.651 105 V HN 0.299 nan 8.190 nan 0.000 0.449 106 Q N 0.950 120.816 119.800 0.109 0.000 2.096 106 Q HA -0.172 4.164 4.340 -0.006 0.000 0.204 106 Q C 2.083 178.148 176.000 0.108 0.000 0.982 106 Q CA 2.325 58.183 55.803 0.091 0.000 0.850 106 Q CB -0.659 28.112 28.738 0.055 0.000 0.901 106 Q HN 0.601 nan 8.270 nan 0.000 0.422 107 A N -0.404 122.488 122.820 0.121 0.000 2.067 107 A HA 0.009 4.325 4.320 -0.006 0.000 0.219 107 A C 1.389 179.040 177.584 0.111 0.000 1.158 107 A CA 0.808 52.907 52.037 0.103 0.000 0.661 107 A CB -0.567 18.492 19.000 0.097 0.000 0.801 107 A HN 0.327 nan 8.150 nan 0.000 0.452 108 S N 0.342 116.146 115.700 0.174 0.000 2.537 108 S HA 0.197 4.663 4.470 -0.006 0.000 0.286 108 S C 1.406 176.057 174.600 0.084 0.000 1.299 108 S CA 0.292 58.574 58.200 0.137 0.000 1.067 108 S CB 0.511 63.870 63.200 0.265 0.000 0.864 108 S HN 0.697 nan 8.310 nan 0.000 0.494 109 S N 3.341 119.057 115.700 0.027 0.000 2.593 109 S HA 0.146 4.612 4.470 -0.006 0.000 0.217 109 S C 0.262 174.866 174.600 0.007 0.000 0.966 109 S CA -0.141 58.070 58.200 0.017 0.000 0.914 109 S CB -0.324 62.876 63.200 -0.000 0.000 0.776 109 S HN 0.722 nan 8.310 nan 0.000 0.523 110 N N -0.012 118.680 118.700 -0.013 0.000 2.699 110 N HA 0.290 5.026 4.740 -0.006 0.000 0.271 110 N C -0.242 175.231 175.510 -0.062 0.000 1.216 110 N CA -0.419 52.611 53.050 -0.033 0.000 0.844 110 N CB 0.796 39.241 38.487 -0.070 0.000 1.462 110 N HN -0.009 nan 8.380 nan 0.000 0.555 111 L N 2.557 123.814 121.223 0.057 0.000 2.275 111 L HA 0.123 4.459 4.340 -0.006 0.000 0.215 111 L C 1.980 178.859 176.870 0.015 0.000 1.119 111 L CA 1.182 56.124 54.840 0.170 0.000 0.790 111 L CB -0.237 41.999 42.059 0.295 0.000 0.919 111 L HN 0.571 nan 8.230 nan 0.000 0.443 112 K N 0.262 120.640 120.400 -0.036 0.000 2.442 112 K HA -0.202 4.114 4.320 -0.006 0.000 0.198 112 K C 1.759 178.250 176.600 -0.183 0.000 1.044 112 K CA 1.077 57.321 56.287 -0.072 0.000 0.948 112 K CB -0.055 32.422 32.500 -0.038 0.000 0.762 112 K HN 0.641 nan 8.250 nan 0.000 0.472 113 E N 0.126 120.132 120.200 -0.322 0.000 2.110 113 E HA -0.168 4.178 4.350 -0.006 0.000 0.193 113 E C 1.365 177.631 176.600 -0.557 0.000 0.988 113 E CA 1.119 57.237 56.400 -0.470 0.000 0.804 113 E CB -0.562 28.767 29.700 -0.618 0.000 0.745 113 E HN 0.266 nan 8.360 nan 0.000 0.458 114 F N 0.981 120.678 119.950 -0.422 0.000 2.771 114 F HA 0.119 4.643 4.527 -0.006 0.000 0.299 114 F C 1.498 177.012 175.800 -0.477 0.000 1.177 114 F CA 0.365 58.000 58.000 -0.609 0.000 1.450 114 F CB 0.045 38.475 39.000 -0.951 0.000 1.114 114 F HN -0.013 nan 8.300 nan 0.000 0.587 115 L N -0.881 120.225 121.223 -0.195 0.000 2.592 115 L HA 0.122 4.458 4.340 -0.006 0.000 0.227 115 L C 0.901 177.728 176.870 -0.071 0.000 1.127 115 L CA -0.153 54.640 54.840 -0.078 0.000 0.884 115 L CB -0.653 41.388 42.059 -0.031 0.000 1.065 115 L HN 0.059 nan 8.230 nan 0.000 0.457 129 E N 0.724 120.912 120.200 -0.021 0.000 2.208 129 E HA 0.081 4.427 4.350 -0.006 0.000 0.193 129 E C 0.191 176.773 176.600 -0.031 0.000 0.988 129 E CA 0.950 57.336 56.400 -0.023 0.000 0.828 129 E CB 0.475 30.164 29.700 -0.019 0.000 0.763 129 E HN 0.152 nan 8.360 nan 0.000 0.478 130 V N 1.460 121.352 119.914 -0.037 0.000 2.709 130 V HA 0.354 4.470 4.120 -0.006 0.000 0.308 130 V C -0.565 175.492 176.094 -0.062 0.000 1.062 130 V CA -1.019 61.251 62.300 -0.050 0.000 0.901 130 V CB 1.890 33.683 31.823 -0.050 0.000 1.003 130 V HN 0.001 nan 8.190 nan 0.000 0.425 131 Q N 2.169 121.923 119.800 -0.077 0.000 2.301 131 Q HA 0.748 5.084 4.340 -0.006 0.000 0.267 131 Q C -1.176 174.744 176.000 -0.134 0.000 1.035 131 Q CA -0.631 55.113 55.803 -0.099 0.000 0.856 131 Q CB 2.860 31.542 28.738 -0.094 0.000 1.337 131 Q HN 0.538 nan 8.270 nan 0.000 0.450 132 V N 2.107 121.919 119.914 -0.170 0.000 2.531 132 V HA 0.430 4.546 4.120 -0.006 0.000 0.301 132 V C -0.570 175.355 176.094 -0.282 0.000 1.034 132 V CA -0.729 61.408 62.300 -0.271 0.000 0.865 132 V CB 2.143 33.767 31.823 -0.332 0.000 0.995 132 V HN 0.568 nan 8.190 nan 0.000 0.424 133 L N 5.107 126.144 121.223 -0.310 0.000 2.305 133 L HA 0.643 4.979 4.340 -0.006 0.000 0.284 133 L C -1.389 175.323 176.870 -0.263 0.000 1.013 133 L CA -0.364 54.368 54.840 -0.179 0.000 0.819 133 L CB 1.391 43.385 42.059 -0.109 0.000 1.227 133 L HN 0.525 nan 8.230 nan 0.000 0.417 134 F N 5.182 125.137 119.950 0.009 0.000 2.408 134 F HA 0.483 5.007 4.527 -0.006 0.000 0.344 134 F C -0.199 175.648 175.800 0.077 0.000 1.112 134 F CA -0.444 57.588 58.000 0.054 0.000 1.096 134 F CB 1.413 40.489 39.000 0.125 0.000 1.129 134 F HN 0.235 nan 8.300 nan 0.000 0.486 135 L N 3.840 125.190 121.223 0.212 0.000 2.362 135 L HA 0.543 4.879 4.340 -0.006 0.000 0.271 135 L C -0.546 176.497 176.870 0.289 0.000 1.002 135 L CA -0.816 54.152 54.840 0.213 0.000 0.818 135 L CB 2.032 44.184 42.059 0.154 0.000 1.298 135 L HN 0.549 nan 8.230 nan 0.000 0.420 136 K N 0.780 121.355 120.400 0.291 0.000 2.208 136 K HA 0.547 4.863 4.320 -0.006 0.000 0.247 136 K C -0.632 176.114 176.600 0.243 0.000 0.953 136 K CA -1.032 55.432 56.287 0.295 0.000 0.837 136 K CB 1.705 34.311 32.500 0.177 0.000 1.131 136 K HN 0.268 nan 8.250 nan 0.000 0.431 137 K N 1.334 121.803 120.400 0.115 0.000 2.511 137 K HA -0.087 4.229 4.320 -0.006 0.000 0.280 137 K C 0.834 177.348 176.600 -0.143 0.000 1.008 137 K CA 0.725 56.840 56.287 -0.286 0.000 1.050 137 K CB 0.479 32.862 32.500 -0.195 0.000 0.889 137 K HN 0.887 nan 8.250 nan 0.000 0.484 138 T N 0.930 115.371 114.554 -0.189 0.000 2.896 138 T HA 0.025 4.372 4.350 -0.006 0.000 0.263 138 T C -0.953 173.710 174.700 -0.062 0.000 1.050 138 T CA -0.419 61.633 62.100 -0.080 0.000 1.140 138 T CB -0.859 67.972 68.868 -0.062 0.000 0.877 138 T HN 0.535 nan 8.240 nan 0.000 0.457 142 I N 1.876 122.306 120.570 -0.233 0.000 2.423 142 I HA -0.174 3.992 4.170 -0.006 0.000 0.254 142 I C 1.724 177.699 176.117 -0.237 0.000 1.151 142 I CA 2.447 63.599 61.300 -0.248 0.000 1.421 142 I CB -0.025 37.854 38.000 -0.201 0.000 1.079 142 I HN 0.799 nan 8.210 nan 0.000 0.431 143 S N 0.294 115.868 115.700 -0.210 0.000 2.507 143 S HA -0.055 4.411 4.470 -0.006 0.000 0.235 143 S C 1.738 176.157 174.600 -0.302 0.000 0.988 143 S CA 0.514 58.592 58.200 -0.203 0.000 0.944 143 S CB -0.422 62.691 63.200 -0.145 0.000 0.762 143 S HN 0.575 nan 8.310 nan 0.000 0.526 144 L N 0.497 121.435 121.223 -0.475 0.000 2.554 144 L HA 0.210 4.546 4.340 -0.006 0.000 0.225 144 L C 2.186 178.375 176.870 -1.135 0.000 1.104 144 L CA 0.019 54.363 54.840 -0.826 0.000 0.866 144 L CB -0.133 41.322 42.059 -1.007 0.000 1.047 144 L HN 0.182 nan 8.230 nan 0.000 0.468 145 V N 0.164 119.653 119.914 -0.708 0.000 2.287 145 V HA -0.291 3.825 4.120 -0.006 0.000 0.248 145 V C 2.473 178.442 176.094 -0.208 0.000 1.053 145 V CA 1.628 63.699 62.300 -0.381 0.000 1.027 145 V CB -0.464 31.252 31.823 -0.179 0.000 0.646 145 V HN 0.398 nan 8.190 nan 0.000 0.447 146 K N -0.302 119.983 120.400 -0.193 0.000 2.283 146 K HA -0.094 4.222 4.320 -0.006 0.000 0.202 146 K C 2.056 178.607 176.600 -0.081 0.000 1.048 146 K CA 0.686 56.918 56.287 -0.090 0.000 0.948 146 K CB -0.166 32.293 32.500 -0.070 0.000 0.742 146 K HN 0.557 nan 8.250 nan 0.000 0.458 147 E N -0.168 119.919 120.200 -0.188 0.000 2.028 147 E HA -0.161 4.185 4.350 -0.006 0.000 0.191 147 E C 1.946 178.582 176.600 0.061 0.000 0.988 147 E CA 0.929 57.256 56.400 -0.122 0.000 0.799 147 E CB -0.195 29.344 29.700 -0.268 0.000 0.755 147 E HN 0.385 nan 8.360 nan 0.000 0.447 148 W N 0.922 122.225 121.300 0.005 0.000 2.436 148 W HA 0.018 4.673 4.660 -0.007 0.000 0.284 148 W C 1.066 177.597 176.519 0.019 0.000 1.225 148 W CA 0.237 57.588 57.345 0.010 0.000 1.271 148 W CB -0.569 28.895 29.460 0.006 0.000 1.114 148 W HN 0.044 nan 8.180 nan 0.000 0.559 149 N N -0.245 118.580 118.700 0.209 0.000 2.710 149 N HA 0.143 4.879 4.740 -0.006 0.000 0.244 149 N C -2.097 173.470 175.510 0.095 0.000 1.321 149 N CA -1.628 51.509 53.050 0.145 0.000 0.758 149 N CB 1.042 39.624 38.487 0.158 0.000 1.284 149 N HN -0.279 nan 8.380 nan 0.000 0.530 150 P HA -0.039 nan 4.420 nan 0.000 0.228 150 P C 0.780 178.125 177.300 0.076 0.000 1.151 150 P CA 1.065 64.198 63.100 0.056 0.000 0.770 150 P CB 0.069 31.796 31.700 0.046 0.000 0.786 151 T N -4.361 110.249 114.554 0.093 0.000 3.069 151 T HA 0.177 4.523 4.350 -0.006 0.000 0.252 151 T C 0.866 175.660 174.700 0.157 0.000 1.053 151 T CA -0.456 61.718 62.100 0.123 0.000 0.964 151 T CB -0.551 68.382 68.868 0.108 0.000 1.005 151 T HN -0.007 nan 8.240 nan 0.000 0.532 152 I N 2.938 123.582 120.570 0.124 0.000 2.815 152 I HA 0.046 4.212 4.170 -0.006 0.000 0.291 152 I C 0.304 176.477 176.117 0.092 0.000 1.209 152 I CA -0.272 61.096 61.300 0.114 0.000 1.431 152 I CB 0.523 38.580 38.000 0.094 0.000 1.351 152 I HN 0.264 nan 8.210 nan 0.000 0.585 153 H N 7.777 126.758 119.070 -0.149 0.000 2.800 153 H HA 0.329 4.881 4.556 -0.006 0.000 0.291 153 H C -1.205 173.966 175.328 -0.261 0.000 1.076 153 H CA -0.515 55.266 56.048 -0.445 0.000 1.452 153 H CB 0.867 30.147 29.762 -0.804 0.000 1.461 153 H HN 0.418 nan 8.280 nan 0.000 0.488 154 L N 7.427 128.579 121.223 -0.117 0.000 2.298 154 L HA 0.445 4.781 4.340 -0.006 0.000 0.284 154 L C -1.310 175.415 176.870 -0.242 0.000 1.013 154 L CA -0.449 54.296 54.840 -0.158 0.000 0.824 154 L CB 0.483 42.496 42.059 -0.077 0.000 1.221 154 L HN 0.556 nan 8.230 nan 0.000 0.418 155 I N 4.992 125.391 120.570 -0.285 0.000 2.406 155 I HA 0.775 4.941 4.170 -0.006 0.000 0.290 155 I C 0.587 176.590 176.117 -0.191 0.000 0.999 155 I CA -0.071 61.041 61.300 -0.313 0.000 1.124 155 I CB 1.823 39.571 38.000 -0.420 0.000 1.289 155 I HN 0.705 nan 8.210 nan 0.000 0.441 156 G N 4.247 112.910 108.800 -0.229 0.000 2.714 156 G HA2 0.806 4.762 3.960 -0.006 0.000 0.292 156 G HA3 0.806 4.762 3.960 -0.006 0.000 0.292 156 G C -1.518 173.208 174.900 -0.290 0.000 1.308 156 G CA -0.420 44.629 45.100 -0.085 0.000 0.964 156 G HN 0.236 nan 8.290 nan 0.000 0.484 157 F N -0.823 119.039 119.950 -0.146 0.000 2.593 157 F HA 0.729 5.253 4.527 -0.005 0.000 0.320 157 F C 0.103 175.837 175.800 -0.111 0.000 1.060 157 F CA -0.886 57.022 58.000 -0.154 0.000 0.940 157 F CB 3.011 41.913 39.000 -0.164 0.000 1.268 157 F HN 0.329 nan 8.300 nan 0.000 0.475 158 K N 2.223 122.676 120.400 0.087 0.000 2.578 158 K HA 0.610 4.926 4.320 -0.006 0.000 0.250 158 K C -2.240 174.397 176.600 0.062 0.000 0.955 158 K CA -0.468 55.845 56.287 0.043 0.000 0.825 158 K CB 1.365 33.857 32.500 -0.013 0.000 1.151 158 K HN 0.525 nan 8.250 nan 0.000 0.432 159 L N 6.243 127.499 121.223 0.053 0.000 2.298 159 L HA 0.568 4.904 4.340 -0.006 0.000 0.284 159 L C -1.562 175.332 176.870 0.040 0.000 1.013 159 L CA -0.285 54.584 54.840 0.048 0.000 0.824 159 L CB 0.580 42.657 42.059 0.030 0.000 1.221 159 L HN 0.742 nan 8.230 nan 0.000 0.418 160 L N 4.640 125.889 121.223 0.044 0.000 2.260 160 L HA 0.757 5.093 4.340 -0.006 0.000 0.265 160 L C -0.945 175.952 176.870 0.045 0.000 1.015 160 L CA -1.253 53.620 54.840 0.054 0.000 0.826 160 L CB 2.210 44.316 42.059 0.079 0.000 1.373 160 L HN 0.204 nan 8.230 nan 0.000 0.450 161 V N 0.067 120.010 119.914 0.048 0.000 2.482 161 V HA 0.218 4.334 4.120 -0.006 0.000 0.295 161 V C -0.727 175.385 176.094 0.029 0.000 1.026 161 V CA -0.434 61.884 62.300 0.030 0.000 0.856 161 V CB 1.275 33.109 31.823 0.019 0.000 1.001 161 V HN 0.864 nan 8.190 nan 0.000 0.424 162 D N 3.007 123.420 120.400 0.023 0.000 2.737 162 D HA -0.162 4.474 4.640 -0.006 0.000 0.238 162 D C -0.423 175.889 176.300 0.020 0.000 1.157 162 D CA 1.358 55.368 54.000 0.016 0.000 0.694 162 D CB -0.339 40.463 40.800 0.004 0.000 1.021 162 D HN 0.776 nan 8.370 nan 0.000 0.420 163 V N -1.704 118.237 119.914 0.045 0.000 3.046 163 V HA 0.879 4.995 4.120 -0.006 0.000 0.316 163 V C 1.004 177.138 176.094 0.067 0.000 1.104 163 V CA -0.247 62.092 62.300 0.064 0.000 1.006 163 V CB 1.633 33.573 31.823 0.196 0.000 1.058 163 V HN 0.399 nan 8.190 nan 0.000 0.440 164 T N -1.484 113.112 114.554 0.070 0.000 2.898 164 T HA 0.292 4.638 4.350 -0.006 0.000 0.301 164 T C 0.750 175.505 174.700 0.093 0.000 1.049 164 T CA 0.256 62.397 62.100 0.068 0.000 1.095 164 T CB 0.842 69.745 68.868 0.057 0.000 0.976 164 T HN 0.833 nan 8.240 nan 0.000 0.539 165 E N 0.739 120.977 120.200 0.064 0.000 2.204 165 E HA -0.138 4.208 4.350 -0.006 0.000 0.194 165 E C 1.375 178.008 176.600 0.056 0.000 0.989 165 E CA 0.956 57.390 56.400 0.057 0.000 0.824 165 E CB -0.001 29.725 29.700 0.043 0.000 0.756 165 E HN 0.660 nan 8.360 nan 0.000 0.477 166 D N -0.100 120.338 120.400 0.063 0.000 2.117 166 D HA -0.160 4.476 4.640 -0.006 0.000 0.197 166 D C 1.810 178.157 176.300 0.077 0.000 0.987 166 D CA 1.135 55.170 54.000 0.059 0.000 0.829 166 D CB -0.274 40.559 40.800 0.057 0.000 0.961 166 D HN 0.248 nan 8.370 nan 0.000 0.460 167 H N 0.126 119.203 119.070 0.011 0.000 2.357 167 H HA -0.058 4.494 4.556 -0.007 0.000 0.301 167 H C 1.967 177.302 175.328 0.012 0.000 1.082 167 H CA 1.019 57.074 56.048 0.011 0.000 1.342 167 H CB -0.368 29.400 29.762 0.011 0.000 1.389 167 H HN 0.022 nan 8.280 nan 0.000 0.511 168 L N -0.007 121.219 121.223 0.004 0.000 1.989 168 L HA -0.151 4.185 4.340 -0.006 0.000 0.211 168 L C 2.348 179.168 176.870 -0.084 0.000 1.071 168 L CA 1.564 56.371 54.840 -0.054 0.000 0.749 168 L CB -0.953 41.120 42.059 0.024 0.000 0.890 168 L HN 0.265 nan 8.230 nan 0.000 0.431 169 V N -0.113 119.777 119.914 -0.041 0.000 2.343 169 V HA -0.299 3.817 4.120 -0.006 0.000 0.247 169 V C 2.328 178.384 176.094 -0.063 0.000 1.051 169 V CA 1.952 64.230 62.300 -0.037 0.000 1.036 169 V CB -0.819 30.999 31.823 -0.008 0.000 0.654 169 V HN 0.466 nan 8.190 nan 0.000 0.451 170 D N 0.014 120.367 120.400 -0.079 0.000 2.104 170 D HA -0.138 4.498 4.640 -0.006 0.000 0.194 170 D C 2.098 178.322 176.300 -0.128 0.000 0.994 170 D CA 1.241 55.190 54.000 -0.085 0.000 0.830 170 D CB -0.164 40.599 40.800 -0.063 0.000 0.959 170 D HN 0.269 nan 8.370 nan 0.000 0.452 171 I N 1.192 121.624 120.570 -0.229 0.000 2.252 171 I HA -0.163 4.003 4.170 -0.006 0.000 0.245 171 I C 2.506 178.555 176.117 -0.114 0.000 1.102 171 I CA 0.601 61.779 61.300 -0.203 0.000 1.385 171 I CB -1.425 36.398 38.000 -0.295 0.000 1.064 171 I HN -0.126 nan 8.210 nan 0.000 0.414 172 A N 0.894 123.652 122.820 -0.104 0.000 1.908 172 A HA -0.213 4.103 4.320 -0.006 0.000 0.218 172 A C 2.485 180.029 177.584 -0.068 0.000 1.181 172 A CA 1.404 53.393 52.037 -0.079 0.000 0.627 172 A CB -0.567 18.387 19.000 -0.076 0.000 0.818 172 A HN 0.306 nan 8.150 nan 0.000 0.445 173 R N -0.379 120.085 120.500 -0.060 0.000 2.081 173 R HA -0.116 4.220 4.340 -0.006 0.000 0.235 173 R C 2.202 178.477 176.300 -0.041 0.000 1.131 173 R CA 1.643 57.716 56.100 -0.044 0.000 0.960 173 R CB -0.324 29.956 30.300 -0.033 0.000 0.856 173 R HN 0.547 nan 8.270 nan 0.000 0.436 174 K N 0.024 120.396 120.400 -0.045 0.000 2.026 174 K HA -0.118 4.198 4.320 -0.006 0.000 0.208 174 K C 2.252 178.829 176.600 -0.039 0.000 1.048 174 K CA 1.619 57.884 56.287 -0.037 0.000 0.929 174 K CB -0.240 32.237 32.500 -0.037 0.000 0.713 174 K HN 0.002 nan 8.250 nan 0.000 0.439 175 S N 0.975 116.648 115.700 -0.045 0.000 2.382 175 S HA -0.132 4.334 4.470 -0.006 0.000 0.228 175 S C 1.926 176.498 174.600 -0.048 0.000 1.027 175 S CA 0.912 59.086 58.200 -0.044 0.000 0.991 175 S CB -0.193 62.980 63.200 -0.044 0.000 0.823 175 S HN 0.241 nan 8.310 nan 0.000 0.469 176 L N 1.529 122.722 121.223 -0.051 0.000 2.012 176 L HA -0.035 4.301 4.340 -0.006 0.000 0.210 176 L C 2.038 178.886 176.870 -0.037 0.000 1.073 176 L CA 1.677 56.489 54.840 -0.048 0.000 0.748 176 L CB -0.503 41.529 42.059 -0.045 0.000 0.891 176 L HN 0.317 nan 8.230 nan 0.000 0.431 177 I N -0.248 120.303 120.570 -0.032 0.000 2.252 177 I HA -0.258 3.909 4.170 -0.006 0.000 0.245 177 I C 2.481 178.578 176.117 -0.033 0.000 1.102 177 I CA 1.468 62.752 61.300 -0.027 0.000 1.385 177 I CB -1.279 36.708 38.000 -0.022 0.000 1.064 177 I HN 0.386 nan 8.210 nan 0.000 0.414 178 K N 1.330 121.708 120.400 -0.038 0.000 2.057 178 K HA -0.110 4.206 4.320 -0.006 0.000 0.206 178 K C 1.577 178.142 176.600 -0.058 0.000 1.050 178 K CA 1.432 57.692 56.287 -0.044 0.000 0.935 178 K CB 0.009 32.483 32.500 -0.042 0.000 0.715 178 K HN 0.244 nan 8.250 nan 0.000 0.439 179 N N 1.094 119.758 118.700 -0.060 0.000 2.461 179 N HA -0.050 4.687 4.740 -0.006 0.000 0.188 179 N C -0.446 175.019 175.510 -0.075 0.000 1.134 179 N CA 0.469 53.473 53.050 -0.077 0.000 0.878 179 N CB 0.441 38.886 38.487 -0.070 0.000 0.972 179 N HN 0.276 nan 8.380 nan 0.000 0.456 180 Q N -0.721 119.046 119.800 -0.055 0.000 2.461 180 Q HA -0.197 4.139 4.340 -0.006 0.000 0.273 180 Q C -0.134 175.849 176.000 -0.029 0.000 1.163 180 Q CA 0.373 56.153 55.803 -0.038 0.000 0.929 180 Q CB -1.694 27.020 28.738 -0.041 0.000 1.334 180 Q HN 0.420 nan 8.270 nan 0.000 0.499 181 A N 0.324 123.120 122.820 -0.041 0.000 2.406 181 A HA 0.073 4.389 4.320 -0.006 0.000 0.243 181 A C 0.901 178.477 177.584 -0.013 0.000 1.082 181 A CA 0.283 52.294 52.037 -0.044 0.000 0.786 181 A CB 0.354 19.310 19.000 -0.072 0.000 1.029 181 A HN 0.282 nan 8.150 nan 0.000 0.495 182 D N -0.870 119.532 120.400 0.004 0.000 2.271 182 D HA 0.141 4.777 4.640 -0.006 0.000 0.206 182 D C -0.242 176.077 176.300 0.031 0.000 0.967 182 D CA 0.939 54.984 54.000 0.075 0.000 0.867 182 D CB 0.317 41.245 40.800 0.213 0.000 0.960 182 D HN 0.293 nan 8.370 nan 0.000 0.509 183 L N 0.816 121.998 121.223 -0.068 0.000 2.526 183 L HA 0.336 4.672 4.340 -0.006 0.000 0.263 183 L C -2.072 174.657 176.870 -0.236 0.000 0.943 183 L CA -0.549 54.214 54.840 -0.128 0.000 0.859 183 L CB 2.369 44.337 42.059 -0.150 0.000 1.313 183 L HN -0.300 nan 8.230 nan 0.000 0.406 184 I N 5.943 126.368 120.570 -0.242 0.000 2.406 184 I HA 0.400 4.567 4.170 -0.006 0.000 0.290 184 I C -0.251 175.599 176.117 -0.445 0.000 0.999 184 I CA -0.397 60.714 61.300 -0.316 0.000 1.124 184 I CB 1.807 39.696 38.000 -0.185 0.000 1.289 184 I HN 0.578 nan 8.210 nan 0.000 0.441 185 I N 5.623 125.755 120.570 -0.729 0.000 2.291 185 I HA 0.346 4.512 4.170 -0.006 0.000 0.292 185 I C 0.596 176.497 176.117 -0.360 0.000 1.064 185 I CA -0.256 60.557 61.300 -0.811 0.000 1.269 185 I CB 1.129 38.295 38.000 -1.391 0.000 1.418 185 I HN 0.607 nan 8.210 nan 0.000 0.485 186 A N 7.139 129.857 122.820 -0.170 0.000 2.301 186 A HA 0.698 5.015 4.320 -0.006 0.000 0.312 186 A C -0.420 177.194 177.584 0.049 0.000 1.182 186 A CA -0.499 51.515 52.037 -0.038 0.000 0.826 186 A CB 0.539 19.519 19.000 -0.034 0.000 1.134 186 A HN 0.912 nan 8.150 nan 0.000 0.501 187 N N 0.881 119.634 118.700 0.089 0.000 2.591 187 N HA 0.456 5.192 4.740 -0.006 0.000 0.263 187 N C -2.198 173.357 175.510 0.075 0.000 1.308 187 N CA -0.829 52.295 53.050 0.124 0.000 0.837 187 N CB 1.920 40.562 38.487 0.258 0.000 1.548 187 N HN 0.414 nan 8.380 nan 0.000 0.493 188 D N 1.156 121.586 120.400 0.051 0.000 2.391 188 D HA 0.159 4.795 4.640 -0.006 0.000 0.245 188 D C 0.698 176.992 176.300 -0.010 0.000 1.069 188 D CA -0.686 53.331 54.000 0.028 0.000 0.831 188 D CB 2.230 43.050 40.800 0.034 0.000 1.204 188 D HN 0.579 nan 8.370 nan 0.000 0.503 189 L N 4.048 125.263 121.223 -0.014 0.000 2.089 189 L HA -0.210 4.126 4.340 -0.006 0.000 0.213 189 L C 2.167 179.010 176.870 -0.045 0.000 1.079 189 L CA 2.773 57.590 54.840 -0.039 0.000 0.758 189 L CB -0.838 41.212 42.059 -0.016 0.000 0.891 189 L HN 0.680 nan 8.230 nan 0.000 0.433 190 T N -3.996 110.545 114.554 -0.022 0.000 3.160 190 T HA -0.037 4.309 4.350 -0.006 0.000 0.257 190 T C 1.263 175.951 174.700 -0.020 0.000 1.147 190 T CA 0.490 62.580 62.100 -0.017 0.000 1.064 190 T CB -0.236 68.630 68.868 -0.004 0.000 0.949 190 T HN 0.434 nan 8.240 nan 0.000 0.526 191 Q N 0.568 120.351 119.800 -0.029 0.000 2.175 191 Q HA 0.460 4.796 4.340 -0.006 0.000 0.225 191 Q C -0.221 175.741 176.000 -0.064 0.000 0.837 191 Q CA -0.028 55.762 55.803 -0.021 0.000 1.032 191 Q CB 0.512 29.257 28.738 0.011 0.000 1.137 191 Q HN 0.625 nan 8.270 nan 0.000 0.483 192 I N 1.155 121.651 120.570 -0.124 0.000 2.406 192 I HA 0.329 4.495 4.170 -0.006 0.000 0.290 192 I C 0.220 176.279 176.117 -0.097 0.000 0.999 192 I CA -0.522 60.649 61.300 -0.215 0.000 1.124 192 I CB 1.797 39.544 38.000 -0.423 0.000 1.289 192 I HN -0.050 nan 8.210 nan 0.000 0.441 193 S N 3.941 119.614 115.700 -0.045 0.000 2.851 193 S HA 0.683 5.149 4.470 -0.006 0.000 0.313 193 S C 0.820 175.433 174.600 0.022 0.000 1.163 193 S CA -0.127 58.069 58.200 -0.008 0.000 0.850 193 S CB 1.330 64.531 63.200 0.002 0.000 1.245 193 S HN 0.586 nan 8.310 nan 0.000 0.558 194 A N 0.419 123.256 122.820 0.028 0.000 1.940 194 A HA -0.012 4.304 4.320 -0.006 0.000 0.219 194 A C 1.145 178.766 177.584 0.061 0.000 1.176 194 A CA 1.893 53.957 52.037 0.044 0.000 0.631 194 A CB -0.782 18.237 19.000 0.031 0.000 0.814 194 A HN 0.795 nan 8.150 nan 0.000 0.446 195 D N -1.769 118.662 120.400 0.052 0.000 2.527 195 D HA 0.139 4.775 4.640 -0.006 0.000 0.224 195 D C -0.283 176.054 176.300 0.061 0.000 1.217 195 D CA 0.098 54.132 54.000 0.056 0.000 0.819 195 D CB 0.494 41.319 40.800 0.041 0.000 1.061 195 D HN 0.340 nan 8.370 nan 0.000 0.515 196 Q N 0.372 120.212 119.800 0.067 0.000 2.389 196 Q HA 0.291 4.627 4.340 -0.006 0.000 0.277 196 Q C -1.127 174.949 176.000 0.126 0.000 1.082 196 Q CA -0.456 55.396 55.803 0.082 0.000 0.810 196 Q CB 2.839 31.609 28.738 0.053 0.000 1.374 196 Q HN 0.127 nan 8.270 nan 0.000 0.422 197 H N 1.282 120.372 119.070 0.034 0.000 3.059 197 H HA 0.224 4.776 4.556 -0.006 0.000 0.302 197 H C -1.156 174.204 175.328 0.053 0.000 1.264 197 H CA -0.331 55.741 56.048 0.041 0.000 1.615 197 H CB 0.707 30.490 29.762 0.036 0.000 1.795 197 H HN 0.568 nan 8.280 nan 0.000 0.556 198 R N 2.885 123.528 120.500 0.239 0.000 2.442 198 R HA 0.592 4.929 4.340 -0.006 0.000 0.291 198 R C -1.018 175.438 176.300 0.260 0.000 1.069 198 R CA 0.131 56.345 56.100 0.189 0.000 1.022 198 R CB 0.263 30.626 30.300 0.106 0.000 0.976 198 R HN 0.546 nan 8.270 nan 0.000 0.443 199 A N 5.435 128.384 122.820 0.215 0.000 2.539 199 A HA 0.563 4.879 4.320 -0.006 0.000 0.296 199 A C -1.280 176.423 177.584 0.199 0.000 1.073 199 A CA -0.885 51.276 52.037 0.207 0.000 0.700 199 A CB 1.444 20.567 19.000 0.204 0.000 1.296 199 A HN 0.603 nan 8.150 nan 0.000 0.405 200 I N 1.466 122.128 120.570 0.154 0.000 2.389 200 I HA 0.318 4.485 4.170 -0.006 0.000 0.288 200 I C -1.222 174.995 176.117 0.168 0.000 0.999 200 I CA -0.230 61.166 61.300 0.161 0.000 1.129 200 I CB 1.041 39.089 38.000 0.080 0.000 1.288 200 I HN 0.488 nan 8.210 nan 0.000 0.444 201 F N 5.759 125.673 119.950 -0.061 0.000 2.434 201 F HA 0.208 4.731 4.527 -0.007 0.000 0.358 201 F C 0.511 176.270 175.800 -0.068 0.000 1.136 201 F CA -0.351 57.596 58.000 -0.089 0.000 1.157 201 F CB 0.762 39.714 39.000 -0.081 0.000 1.167 201 F HN 0.065 nan 8.300 nan 0.000 0.539 202 V N 4.870 124.788 119.914 0.007 0.000 2.350 202 V HA 0.347 4.464 4.120 -0.006 0.000 0.276 202 V C -0.009 176.078 176.094 -0.010 0.000 1.028 202 V CA -0.675 61.623 62.300 -0.004 0.000 0.860 202 V CB 1.075 32.872 31.823 -0.044 0.000 0.990 202 V HN 0.682 nan 8.190 nan 0.000 0.453 203 E N 2.848 123.059 120.200 0.019 0.000 2.370 203 E HA 0.460 4.806 4.350 -0.006 0.000 0.259 203 E C 0.290 176.898 176.600 0.013 0.000 0.947 203 E CA -0.934 55.479 56.400 0.021 0.000 0.809 203 E CB 1.941 31.670 29.700 0.049 0.000 1.300 203 E HN 0.359 nan 8.360 nan 0.000 0.419 204 K N 0.327 120.736 120.400 0.015 0.000 2.097 204 K HA -0.104 4.212 4.320 -0.006 0.000 0.206 204 K C 0.510 177.115 176.600 0.009 0.000 1.049 204 K CA 1.467 57.759 56.287 0.009 0.000 0.933 204 K CB -0.063 32.443 32.500 0.011 0.000 0.717 204 K HN 0.335 nan 8.250 nan 0.000 0.442 205 N N -0.238 118.470 118.700 0.013 0.000 2.194 205 N HA 0.014 4.750 4.740 -0.006 0.000 0.231 205 N C -1.120 174.398 175.510 0.013 0.000 1.247 205 N CA -0.238 52.819 53.050 0.010 0.000 0.884 205 N CB 0.990 39.482 38.487 0.008 0.000 1.146 205 N HN 0.158 nan 8.380 nan 0.000 0.516 206 Q N -0.259 119.552 119.800 0.018 0.000 2.522 206 Q HA 0.488 4.824 4.340 -0.006 0.000 0.285 206 Q C -1.856 174.162 176.000 0.029 0.000 0.982 206 Q CA -0.920 54.895 55.803 0.020 0.000 0.805 206 Q CB 1.522 30.270 28.738 0.018 0.000 1.457 206 Q HN -0.063 nan 8.270 nan 0.000 0.394 207 L N 0.666 121.906 121.223 0.028 0.000 2.323 207 L HA 0.717 5.053 4.340 -0.006 0.000 0.265 207 L C -0.813 176.077 176.870 0.032 0.000 1.012 207 L CA -0.779 54.086 54.840 0.041 0.000 0.820 207 L CB 2.391 44.469 42.059 0.032 0.000 1.334 207 L HN 0.793 nan 8.230 nan 0.000 0.427 208 Q N 0.735 120.565 119.800 0.049 0.000 2.353 208 Q HA 0.472 4.808 4.340 -0.006 0.000 0.275 208 Q C -1.410 174.597 176.000 0.012 0.000 1.029 208 Q CA -0.601 55.196 55.803 -0.011 0.000 0.848 208 Q CB 2.779 31.459 28.738 -0.096 0.000 1.390 208 Q HN 0.745 nan 8.270 nan 0.000 0.401 209 T N -0.504 114.044 114.554 -0.011 0.000 2.888 209 T HA 0.819 5.165 4.350 -0.006 0.000 0.284 209 T C -0.069 174.616 174.700 -0.026 0.000 1.017 209 T CA -0.391 61.724 62.100 0.024 0.000 1.022 209 T CB 1.417 70.305 68.868 0.034 0.000 1.013 209 T HN 0.578 nan 8.240 nan 0.000 0.465 210 V N 0.194 120.119 119.914 0.017 0.000 3.141 210 V HA 0.652 4.768 4.120 -0.006 0.000 0.312 210 V C -0.301 175.823 176.094 0.049 0.000 1.157 210 V CA -0.985 61.309 62.300 -0.009 0.000 1.041 210 V CB 2.063 33.849 31.823 -0.060 0.000 1.071 210 V HN 0.802 nan 8.190 nan 0.000 0.441 211 Q N 0.562 120.386 119.800 0.039 0.000 2.185 211 Q HA 0.290 4.626 4.340 -0.006 0.000 0.234 211 Q C 0.503 176.552 176.000 0.082 0.000 0.819 211 Q CA 0.861 56.702 55.803 0.063 0.000 0.961 211 Q CB 1.421 30.183 28.738 0.040 0.000 1.140 211 Q HN 1.116 nan 8.270 nan 0.000 0.492 212 T N -3.994 110.598 114.554 0.063 0.000 2.843 212 T HA 0.438 4.784 4.350 -0.006 0.000 0.302 212 T C 0.616 175.324 174.700 0.014 0.000 1.232 212 T CA -0.709 61.431 62.100 0.067 0.000 1.009 212 T CB 1.992 70.884 68.868 0.041 0.000 1.254 212 T HN -0.188 nan 8.240 nan 0.000 0.504 213 K N 0.292 120.690 120.400 -0.002 0.000 2.103 213 K HA -0.128 4.188 4.320 -0.006 0.000 0.207 213 K C 1.809 178.370 176.600 -0.066 0.000 1.048 213 K CA 1.922 58.149 56.287 -0.101 0.000 0.930 213 K CB -0.142 32.280 32.500 -0.129 0.000 0.716 213 K HN 0.644 nan 8.250 nan 0.000 0.444 214 E N 0.968 121.149 120.200 -0.031 0.000 2.110 214 E HA -0.162 4.184 4.350 -0.006 0.000 0.193 214 E C 1.703 178.294 176.600 -0.015 0.000 0.988 214 E CA 1.153 57.542 56.400 -0.019 0.000 0.804 214 E CB -0.038 29.659 29.700 -0.004 0.000 0.745 214 E HN 0.330 nan 8.360 nan 0.000 0.458 215 E N 0.241 120.431 120.200 -0.016 0.000 2.106 215 E HA -0.118 4.228 4.350 -0.006 0.000 0.192 215 E C 2.080 178.662 176.600 -0.030 0.000 0.984 215 E CA 0.691 57.072 56.400 -0.033 0.000 0.806 215 E CB -0.127 29.552 29.700 -0.036 0.000 0.750 215 E HN 0.281 nan 8.360 nan 0.000 0.458 216 I N 1.273 121.860 120.570 0.028 0.000 2.127 216 I HA -0.298 3.868 4.170 -0.006 0.000 0.241 216 I C 2.618 178.839 176.117 0.174 0.000 1.075 216 I CA 1.156 62.567 61.300 0.185 0.000 1.334 216 I CB -0.393 37.666 38.000 0.098 0.000 1.040 216 I HN 0.076 nan 8.210 nan 0.000 0.405 217 A N 0.384 123.242 122.820 0.063 0.000 1.902 217 A HA -0.242 4.074 4.320 -0.006 0.000 0.217 217 A C 2.206 179.816 177.584 0.043 0.000 1.181 217 A CA 1.881 53.947 52.037 0.049 0.000 0.623 217 A CB -0.640 18.365 19.000 0.008 0.000 0.818 217 A HN 0.458 nan 8.150 nan 0.000 0.443 218 E N -0.957 119.252 120.200 0.014 0.000 2.072 218 E HA -0.159 4.187 4.350 -0.006 0.000 0.191 218 E C 1.925 178.509 176.600 -0.027 0.000 0.985 218 E CA 1.172 57.569 56.400 -0.004 0.000 0.801 218 E CB -0.186 29.502 29.700 -0.020 0.000 0.750 218 E HN 0.495 nan 8.360 nan 0.000 0.452 219 L N 0.663 121.838 121.223 -0.080 0.000 2.072 219 L HA -0.085 4.251 4.340 -0.006 0.000 0.205 219 L C 2.069 178.928 176.870 -0.018 0.000 1.079 219 L CA 1.181 55.907 54.840 -0.189 0.000 0.752 219 L CB -0.454 41.235 42.059 -0.616 0.000 0.906 219 L HN 0.134 nan 8.230 nan 0.000 0.436 220 L N -0.705 120.622 121.223 0.173 0.000 2.012 220 L HA -0.201 4.135 4.340 -0.006 0.000 0.210 220 L C 2.379 179.292 176.870 0.072 0.000 1.073 220 L CA 1.894 56.860 54.840 0.209 0.000 0.748 220 L CB -1.046 41.112 42.059 0.164 0.000 0.891 220 L HN 0.397 nan 8.230 nan 0.000 0.431 221 L N -0.221 121.030 121.223 0.047 0.000 2.013 221 L HA -0.254 4.082 4.340 -0.006 0.000 0.212 221 L C 2.399 179.292 176.870 0.039 0.000 1.073 221 L CA 1.949 56.815 54.840 0.043 0.000 0.753 221 L CB -0.782 41.318 42.059 0.068 0.000 0.890 221 L HN 0.421 nan 8.230 nan 0.000 0.432 222 E N -0.816 119.397 120.200 0.022 0.000 2.085 222 E HA -0.220 4.126 4.350 -0.006 0.000 0.194 222 E C 2.124 178.731 176.600 0.012 0.000 0.994 222 E CA 1.283 57.686 56.400 0.005 0.000 0.801 222 E CB -0.072 29.614 29.700 -0.022 0.000 0.743 222 E HN 0.425 nan 8.360 nan 0.000 0.453 223 K N 0.485 120.913 120.400 0.046 0.000 2.026 223 K HA -0.118 4.198 4.320 -0.006 0.000 0.208 223 K C 2.223 178.905 176.600 0.137 0.000 1.048 223 K CA 0.941 57.292 56.287 0.107 0.000 0.929 223 K CB -0.275 32.328 32.500 0.172 0.000 0.713 223 K HN 0.215 nan 8.250 nan 0.000 0.439 224 I N 1.558 122.183 120.570 0.092 0.000 2.142 224 I HA -0.323 3.843 4.170 -0.006 0.000 0.240 224 I C 2.586 178.608 176.117 -0.159 0.000 1.078 224 I CA 1.387 62.722 61.300 0.059 0.000 1.343 224 I CB -0.376 37.587 38.000 -0.062 0.000 1.046 224 I HN 0.225 nan 8.210 nan 0.000 0.405 225 Q N 0.572 120.240 119.800 -0.219 0.000 2.112 225 Q HA -0.242 4.094 4.340 -0.006 0.000 0.206 225 Q C 2.397 178.161 176.000 -0.392 0.000 0.987 225 Q CA 1.997 57.498 55.803 -0.504 0.000 0.858 225 Q CB -0.345 28.332 28.738 -0.101 0.000 0.905 225 Q HN 0.609 nan 8.270 nan 0.000 0.420 226 A N -0.114 122.629 122.820 -0.129 0.000 1.929 226 A HA -0.188 4.128 4.320 -0.006 0.000 0.216 226 A C 1.850 179.412 177.584 -0.036 0.000 1.176 226 A CA 1.063 53.068 52.037 -0.052 0.000 0.628 226 A CB -0.778 18.216 19.000 -0.010 0.000 0.816 226 A HN 0.512 nan 8.150 nan 0.000 0.444 227 Y N 0.889 121.094 120.300 -0.158 0.000 2.224 227 Y HA -0.267 4.279 4.550 -0.006 0.000 0.289 227 Y C 2.273 178.127 175.900 -0.076 0.000 1.146 227 Y CA 2.202 60.186 58.100 -0.193 0.000 1.182 227 Y CB -0.097 38.090 38.460 -0.456 0.000 0.983 227 Y HN 0.708 nan 8.280 nan 0.000 0.524 228 H N -1.829 117.359 119.070 0.197 0.000 2.529 228 H HA 0.448 5.000 4.556 -0.007 0.000 0.277 228 H C 0.176 175.549 175.328 0.076 0.000 1.004 228 H CA -0.174 55.968 56.048 0.156 0.000 1.167 228 H CB -0.261 29.636 29.762 0.225 0.000 1.445 228 H HN 0.128 nan 8.280 nan 0.000 0.554 229 S N 0.000 115.864 115.700 0.273 0.000 2.498 229 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 229 S CA 0.000 58.314 58.200 0.190 0.000 1.107 229 S CB 0.000 63.281 63.200 0.134 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517