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 1lrh_1_B DATA FIRST_RESID 1 DATA SEQUENCE ScVRDNSLVR DISQMPQSSY GIEGLSHITV AGALNHGMKE VEVWLQTISP DATA SEQUENCE GQRTPIHRHS CEEVFTVLKG KGTLLMGSSS LKYPGQPQEI PFFQNTTFSI DATA SEQUENCE PVNDPHQVWN SDEHEDLQVL VIISRPPAKI FLYDDWSMPH TAAVLKFPFV DATA SEQUENCE WDEDcFEAAK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.627 174.600 0.044 0.000 1.055 1 S CA 0.000 58.219 58.200 0.032 0.000 1.107 1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 2 c N 2.088 120.706 118.600 0.031 0.000 2.632 2 c HA 0.636 5.206 4.570 0.000 0.000 0.415 2 c C 0.141 174.246 174.090 0.025 0.000 1.332 2 c CA 0.186 56.533 56.329 0.030 0.000 1.874 2 c CB -1.076 41.441 42.510 0.012 0.000 2.596 2 c HN 0.634 nan 8.230 nan 0.000 0.590 3 V N 8.891 128.822 119.914 0.029 0.000 2.293 3 V HA 0.426 4.547 4.120 0.000 0.000 0.275 3 V C 0.326 176.408 176.094 -0.020 0.000 1.021 3 V CA -0.186 62.128 62.300 0.022 0.000 0.815 3 V CB 0.511 32.363 31.823 0.048 0.000 1.025 3 V HN 0.859 nan 8.190 nan 0.000 0.448 4 R N 2.845 123.332 120.500 -0.021 0.000 2.407 4 R HA 0.584 4.924 4.340 0.000 0.000 0.303 4 R C -1.049 175.255 176.300 0.005 0.000 0.981 4 R CA -0.677 55.391 56.100 -0.052 0.000 0.905 4 R CB 1.748 32.031 30.300 -0.028 0.000 1.099 4 R HN 0.601 nan 8.270 nan 0.000 0.459 5 D N 1.604 122.036 120.400 0.053 0.000 2.686 5 D HA 0.071 4.711 4.640 0.000 0.000 0.249 5 D C -0.616 175.790 176.300 0.176 0.000 1.260 5 D CA -0.651 53.436 54.000 0.145 0.000 0.910 5 D CB 0.987 41.906 40.800 0.198 0.000 1.323 5 D HN 0.666 nan 8.370 nan 0.000 0.561 6 N N 1.170 119.928 118.700 0.098 0.000 2.320 6 N HA 0.120 4.860 4.740 0.000 0.000 0.237 6 N C -0.436 175.110 175.510 0.061 0.000 1.129 6 N CA -0.592 52.511 53.050 0.088 0.000 0.854 6 N CB 0.556 39.080 38.487 0.061 0.000 1.083 6 N HN -0.033 nan 8.380 nan 0.000 0.504 7 S N 0.492 116.227 115.700 0.059 0.000 2.585 7 S HA 0.065 4.536 4.470 0.000 0.000 0.273 7 S C 1.051 175.661 174.600 0.017 0.000 1.339 7 S CA -0.771 57.448 58.200 0.032 0.000 1.028 7 S CB 1.218 64.435 63.200 0.029 0.000 0.906 7 S HN 0.325 nan 8.310 nan 0.000 0.528 8 L N 3.698 124.925 121.223 0.006 0.000 2.023 8 L HA 0.155 4.496 4.340 0.000 0.000 0.205 8 L C 0.341 177.199 176.870 -0.020 0.000 1.073 8 L CA 1.756 56.593 54.840 -0.006 0.000 0.745 8 L CB -0.136 41.920 42.059 -0.004 0.000 0.900 8 L HN 0.482 nan 8.230 nan 0.000 0.435 9 V N 1.919 121.824 119.914 -0.016 0.000 2.370 9 V HA 0.441 4.561 4.120 0.000 0.000 0.283 9 V C -0.118 175.963 176.094 -0.021 0.000 1.023 9 V CA -0.550 61.736 62.300 -0.023 0.000 0.857 9 V CB 1.201 33.014 31.823 -0.016 0.000 0.985 9 V HN 0.272 nan 8.190 nan 0.000 0.443 10 R N 2.334 122.812 120.500 -0.035 0.000 2.807 10 R HA 0.475 4.815 4.340 0.000 0.000 0.276 10 R C -1.236 175.049 176.300 -0.024 0.000 0.979 10 R CA -0.962 55.123 56.100 -0.026 0.000 0.928 10 R CB 2.109 32.385 30.300 -0.040 0.000 1.191 10 R HN 0.630 nan 8.270 nan 0.000 0.471 11 D N 2.303 122.698 120.400 -0.008 0.000 2.313 11 D HA 0.139 4.779 4.640 0.000 0.000 0.239 11 D C 1.004 177.302 176.300 -0.003 0.000 1.142 11 D CA -0.244 53.753 54.000 -0.006 0.000 0.847 11 D CB 0.905 41.705 40.800 0.001 0.000 1.082 11 D HN 0.497 nan 8.370 nan 0.000 0.480 12 I N 2.315 122.878 120.570 -0.012 0.000 2.264 12 I HA -0.290 3.880 4.170 0.000 0.000 0.248 12 I C 2.237 178.356 176.117 0.003 0.000 1.111 12 I CA 1.106 62.400 61.300 -0.009 0.000 1.382 12 I CB -0.154 37.834 38.000 -0.021 0.000 1.060 12 I HN 0.412 nan 8.210 nan 0.000 0.418 13 S N 0.052 115.753 115.700 0.003 0.000 2.474 13 S HA -0.135 4.335 4.470 0.000 0.000 0.235 13 S C 1.719 176.326 174.600 0.013 0.000 0.997 13 S CA 0.623 58.827 58.200 0.007 0.000 0.949 13 S CB -0.144 63.059 63.200 0.006 0.000 0.766 13 S HN 0.439 nan 8.310 nan 0.000 0.517 14 Q N 0.402 120.212 119.800 0.016 0.000 2.319 14 Q HA 0.375 4.715 4.340 0.000 0.000 0.202 14 Q C 0.036 176.057 176.000 0.036 0.000 0.896 14 Q CA 0.151 55.968 55.803 0.022 0.000 0.942 14 Q CB -0.184 28.567 28.738 0.021 0.000 1.083 14 Q HN 0.649 nan 8.270 nan 0.000 0.510 15 M N 3.051 122.677 119.600 0.044 0.000 2.185 15 M HA 0.216 4.696 4.480 0.000 0.000 0.357 15 M C -2.060 174.278 176.300 0.064 0.000 1.260 15 M CA -1.708 53.634 55.300 0.071 0.000 1.124 15 M CB 0.529 33.184 32.600 0.091 0.000 1.600 15 M HN -0.230 nan 8.290 nan 0.000 0.467 16 P HA -0.074 nan 4.420 nan 0.000 0.263 16 P C -1.350 175.988 177.300 0.063 0.000 1.195 16 P CA 0.182 63.316 63.100 0.056 0.000 0.762 16 P CB 0.322 32.057 31.700 0.059 0.000 0.799 17 Q N 2.115 121.929 119.800 0.023 0.000 2.274 17 Q HA 0.607 4.947 4.340 0.000 0.000 0.260 17 Q C -1.121 174.835 176.000 -0.073 0.000 0.974 17 Q CA -0.633 55.182 55.803 0.019 0.000 0.876 17 Q CB 1.432 30.180 28.738 0.016 0.000 1.297 17 Q HN 0.397 nan 8.270 nan 0.000 0.446 18 S N 0.690 116.307 115.700 -0.139 0.000 2.565 18 S HA 0.293 4.763 4.470 0.000 0.000 0.269 18 S C -0.007 174.457 174.600 -0.227 0.000 1.153 18 S CA 0.003 57.982 58.200 -0.367 0.000 0.835 18 S CB 1.494 64.120 63.200 -0.957 0.000 1.122 18 S HN 0.785 nan 8.310 nan 0.000 0.462 19 S N 1.423 117.027 115.700 -0.160 0.000 2.501 19 S HA 0.133 4.603 4.470 0.000 0.000 0.220 19 S C 0.385 175.049 174.600 0.106 0.000 0.997 19 S CA 0.574 58.790 58.200 0.026 0.000 0.919 19 S CB -0.785 62.430 63.200 0.024 0.000 0.778 19 S HN 1.030 nan 8.310 nan 0.000 0.523 20 Y N 1.285 121.604 120.300 0.032 0.000 4.079 20 Y HA -0.185 4.365 4.550 0.001 0.000 0.223 20 Y C 1.476 177.342 175.900 -0.057 0.000 1.155 20 Y CA 0.604 58.692 58.100 -0.020 0.000 1.805 20 Y CB -2.061 36.380 38.460 -0.033 0.000 1.571 20 Y HN 0.637 nan 8.280 nan 0.000 0.654 21 G N -0.579 108.237 108.800 0.028 0.000 2.179 21 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 21 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 21 G C 0.124 175.035 174.900 0.018 0.000 0.977 21 G CA 0.023 45.126 45.100 0.005 0.000 0.641 21 G HN 0.524 nan 8.290 nan 0.000 0.533 22 I N 2.069 122.674 120.570 0.058 0.000 2.301 22 I HA 0.199 4.369 4.170 0.000 0.000 0.292 22 I C 0.244 176.409 176.117 0.079 0.000 1.046 22 I CA -0.845 60.498 61.300 0.072 0.000 1.282 22 I CB 0.770 38.842 38.000 0.121 0.000 1.409 22 I HN 0.017 nan 8.210 nan 0.000 0.484 23 E N 5.469 125.706 120.200 0.061 0.000 2.585 23 E HA -0.018 4.332 4.350 0.000 0.000 0.252 23 E C 1.221 177.872 176.600 0.084 0.000 0.981 23 E CA 0.862 57.299 56.400 0.061 0.000 0.943 23 E CB 0.422 30.151 29.700 0.049 0.000 0.923 23 E HN 0.973 nan 8.360 nan 0.000 0.486 24 G N 2.019 110.868 108.800 0.081 0.000 2.199 24 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 24 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 24 G C 0.090 175.060 174.900 0.117 0.000 0.982 24 G CA 0.409 45.566 45.100 0.096 0.000 0.632 24 G HN 0.440 nan 8.290 nan 0.000 0.529 25 L N 1.255 122.556 121.223 0.130 0.000 2.379 25 L HA 0.854 5.194 4.340 0.000 0.000 0.269 25 L C 0.202 177.155 176.870 0.138 0.000 1.084 25 L CA 0.020 54.956 54.840 0.161 0.000 0.802 25 L CB 2.014 44.199 42.059 0.211 0.000 1.175 25 L HN 0.396 nan 8.230 nan 0.000 0.448 26 S N 3.348 119.134 115.700 0.143 0.000 2.672 26 S HA 0.455 4.925 4.470 0.000 0.000 0.291 26 S C -1.458 173.234 174.600 0.153 0.000 1.145 26 S CA -0.580 57.689 58.200 0.116 0.000 1.013 26 S CB 0.136 63.380 63.200 0.074 0.000 1.017 26 S HN 0.885 nan 8.310 nan 0.000 0.487 27 H N 4.854 123.962 119.070 0.064 0.000 2.717 27 H HA 0.641 5.198 4.556 0.000 0.000 0.366 27 H C -1.527 173.828 175.328 0.043 0.000 1.132 27 H CA -0.576 55.479 56.048 0.012 0.000 1.180 27 H CB 1.342 31.108 29.762 0.008 0.000 1.678 27 H HN 0.640 nan 8.280 nan 0.000 0.537 28 I N 3.197 123.500 120.570 -0.445 0.000 2.533 28 I HA 0.083 4.254 4.170 0.000 0.000 0.290 28 I C -0.111 175.736 176.117 -0.450 0.000 1.056 28 I CA -0.601 60.568 61.300 -0.219 0.000 1.057 28 I CB 2.369 40.320 38.000 -0.083 0.000 1.240 28 I HN 0.497 nan 8.210 nan 0.000 0.423 29 T N 5.368 119.872 114.554 -0.084 0.000 2.723 29 T HA 0.142 4.493 4.350 0.000 0.000 0.297 29 T C 1.246 176.049 174.700 0.171 0.000 0.925 29 T CA -0.339 61.825 62.100 0.106 0.000 1.030 29 T CB 1.213 70.256 68.868 0.290 0.000 0.905 29 T HN 0.320 nan 8.240 nan 0.000 0.502 30 V N 2.388 122.348 119.914 0.077 0.000 2.323 30 V HA 0.152 4.272 4.120 0.000 0.000 0.244 30 V C 1.219 177.254 176.094 -0.099 0.000 1.041 30 V CA 1.353 63.647 62.300 -0.009 0.000 1.025 30 V CB -0.360 31.430 31.823 -0.057 0.000 0.656 30 V HN 0.978 nan 8.190 nan 0.000 0.451 31 A N -0.957 121.858 122.820 -0.008 0.000 2.466 31 A HA 0.747 5.067 4.320 0.000 0.000 0.284 31 A C -0.260 177.454 177.584 0.216 0.000 1.049 31 A CA 0.276 52.296 52.037 -0.028 0.000 0.760 31 A CB 1.146 20.081 19.000 -0.108 0.000 1.274 31 A HN 0.454 nan 8.150 nan 0.000 0.412 32 G N -0.385 108.707 108.800 0.487 0.000 2.727 32 G HA2 0.709 4.669 3.960 0.000 0.000 0.289 32 G HA3 0.709 4.669 3.960 0.000 0.000 0.289 32 G C 0.675 175.703 174.900 0.214 0.000 1.418 32 G CA 0.234 45.508 45.100 0.289 0.000 0.818 32 G HN 1.410 nan 8.290 nan 0.000 0.486 33 A N -0.652 122.274 122.820 0.177 0.000 1.832 33 A HA 0.123 4.443 4.320 0.000 0.000 0.214 33 A C 2.334 179.985 177.584 0.112 0.000 1.200 33 A CA 1.536 53.657 52.037 0.141 0.000 0.610 33 A CB -0.812 18.284 19.000 0.160 0.000 0.842 33 A HN 0.504 nan 8.150 nan 0.000 0.444 34 L N -0.825 120.471 121.223 0.122 0.000 2.072 34 L HA -0.163 4.177 4.340 0.000 0.000 0.205 34 L C 2.272 179.132 176.870 -0.017 0.000 1.079 34 L CA 1.685 56.569 54.840 0.074 0.000 0.752 34 L CB -0.675 41.449 42.059 0.109 0.000 0.906 34 L HN 0.444 nan 8.230 nan 0.000 0.436 35 N N -0.972 117.666 118.700 -0.104 0.000 2.250 35 N HA -0.107 4.634 4.740 0.000 0.000 0.181 35 N C 1.077 176.277 175.510 -0.517 0.000 1.017 35 N CA 0.957 53.781 53.050 -0.378 0.000 0.866 35 N CB 0.055 38.168 38.487 -0.623 0.000 0.985 35 N HN 0.423 nan 8.380 nan 0.000 0.429 36 H N -2.405 116.707 119.070 0.071 0.000 3.058 36 H HA 0.395 4.951 4.556 0.000 0.000 0.266 36 H C 0.864 176.217 175.328 0.042 0.000 1.135 36 H CA 0.184 56.262 56.048 0.051 0.000 1.174 36 H CB 1.133 30.921 29.762 0.044 0.000 1.581 36 H HN 0.165 nan 8.280 nan 0.000 0.553 37 G N 1.009 109.875 108.800 0.110 0.000 2.143 37 G HA2 -0.290 3.670 3.960 0.000 0.000 0.249 37 G HA3 -0.290 3.670 3.960 0.000 0.000 0.249 37 G C 0.177 175.127 174.900 0.083 0.000 0.981 37 G CA -0.060 45.090 45.100 0.083 0.000 0.665 37 G HN 0.053 nan 8.290 nan 0.000 0.528 38 M N -0.505 119.155 119.600 0.101 0.000 2.245 38 M HA 0.337 4.817 4.480 0.000 0.000 0.344 38 M C 1.332 177.669 176.300 0.061 0.000 1.170 38 M CA 0.665 56.008 55.300 0.072 0.000 1.135 38 M CB 0.853 33.497 32.600 0.073 0.000 1.574 38 M HN 0.224 nan 8.290 nan 0.000 0.452 39 K N 0.798 121.222 120.400 0.040 0.000 2.425 39 K HA 0.138 4.459 4.320 0.000 0.000 0.201 39 K C 0.781 177.396 176.600 0.023 0.000 1.128 39 K CA 0.289 56.599 56.287 0.038 0.000 1.000 39 K CB 0.904 33.423 32.500 0.031 0.000 0.961 39 K HN 0.637 nan 8.250 nan 0.000 0.555 40 E N 0.081 120.286 120.200 0.008 0.000 2.508 40 E HA 0.054 4.404 4.350 0.000 0.000 0.217 40 E C -0.342 176.238 176.600 -0.033 0.000 0.896 40 E CA -0.031 56.363 56.400 -0.010 0.000 1.118 40 E CB 1.596 31.289 29.700 -0.013 0.000 1.133 40 E HN 0.026 nan 8.360 nan 0.000 0.526 41 V N -0.587 119.304 119.914 -0.038 0.000 2.841 41 V HA 0.645 4.765 4.120 0.000 0.000 0.310 41 V C -1.066 174.981 176.094 -0.078 0.000 1.090 41 V CA -0.917 61.337 62.300 -0.078 0.000 0.930 41 V CB 2.224 33.997 31.823 -0.083 0.000 1.014 41 V HN 0.101 nan 8.190 nan 0.000 0.425 42 E N 2.411 122.522 120.200 -0.149 0.000 2.308 42 E HA 0.763 5.114 4.350 0.000 0.000 0.275 42 E C -2.102 174.290 176.600 -0.348 0.000 0.890 42 E CA -0.742 55.567 56.400 -0.153 0.000 0.754 42 E CB 2.711 32.371 29.700 -0.067 0.000 1.207 42 E HN 0.744 nan 8.360 nan 0.000 0.426 43 V N 4.216 123.976 119.914 -0.256 0.000 2.531 43 V HA 0.494 4.615 4.120 0.000 0.000 0.301 43 V C -0.868 175.128 176.094 -0.162 0.000 1.034 43 V CA -0.739 61.382 62.300 -0.298 0.000 0.865 43 V CB 1.104 32.821 31.823 -0.176 0.000 0.995 43 V HN 0.606 nan 8.190 nan 0.000 0.424 44 W N 4.349 125.504 121.300 -0.243 0.000 2.639 44 W HA 0.728 5.389 4.660 0.000 0.000 0.347 44 W C -0.638 175.685 176.519 -0.327 0.000 1.067 44 W CA -1.573 55.551 57.345 -0.368 0.000 1.218 44 W CB 1.760 30.953 29.460 -0.445 0.000 1.393 44 W HN 0.378 nan 8.180 nan 0.000 0.557 45 L N 2.470 123.616 121.223 -0.129 0.000 2.319 45 L HA 0.442 4.782 4.340 0.000 0.000 0.281 45 L C -0.569 176.228 176.870 -0.121 0.000 1.005 45 L CA -0.153 54.628 54.840 -0.098 0.000 0.828 45 L CB 1.010 43.019 42.059 -0.082 0.000 1.227 45 L HN 0.411 nan 8.230 nan 0.000 0.415 46 Q N 3.038 122.831 119.800 -0.012 0.000 2.347 46 Q HA 0.572 4.913 4.340 0.000 0.000 0.271 46 Q C -1.168 174.896 176.000 0.106 0.000 1.064 46 Q CA -0.734 55.096 55.803 0.044 0.000 0.800 46 Q CB 2.560 31.364 28.738 0.111 0.000 1.304 46 Q HN 0.560 nan 8.270 nan 0.000 0.438 47 T N 2.758 117.379 114.554 0.112 0.000 2.797 47 T HA 0.534 4.884 4.350 0.000 0.000 0.279 47 T C -0.630 174.162 174.700 0.154 0.000 0.991 47 T CA -0.477 61.698 62.100 0.126 0.000 0.979 47 T CB 0.613 69.539 68.868 0.095 0.000 0.943 47 T HN 0.286 nan 8.240 nan 0.000 0.444 48 I N 3.367 124.041 120.570 0.173 0.000 2.433 48 I HA 0.391 4.562 4.170 0.000 0.000 0.292 48 I C 0.891 177.102 176.117 0.158 0.000 1.001 48 I CA -0.816 60.597 61.300 0.188 0.000 1.119 48 I CB 1.789 39.933 38.000 0.240 0.000 1.289 48 I HN 0.726 nan 8.210 nan 0.000 0.438 49 S N 6.798 122.584 115.700 0.143 0.000 2.669 49 S HA 0.616 5.086 4.470 0.000 0.000 0.270 49 S C -2.706 171.967 174.600 0.123 0.000 1.225 49 S CA -1.407 56.864 58.200 0.119 0.000 0.991 49 S CB 0.820 64.080 63.200 0.099 0.000 0.987 49 S HN 0.347 nan 8.310 nan 0.000 0.552 50 P HA 0.197 nan 4.420 nan 0.000 0.261 50 P C 1.075 178.446 177.300 0.119 0.000 1.183 50 P CA 1.573 64.719 63.100 0.076 0.000 0.761 50 P CB -0.096 31.625 31.700 0.036 0.000 0.785 51 G N 1.469 110.373 108.800 0.174 0.000 2.212 51 G HA2 -0.232 3.728 3.960 0.000 0.000 0.266 51 G HA3 -0.232 3.728 3.960 0.000 0.000 0.266 51 G C 0.245 175.372 174.900 0.379 0.000 0.978 51 G CA -0.211 45.093 45.100 0.339 0.000 0.632 51 G HN 0.523 nan 8.290 nan 0.000 0.537 52 Q N 0.262 120.236 119.800 0.290 0.000 2.354 52 Q HA 0.627 4.967 4.340 0.000 0.000 0.244 52 Q C 0.710 176.925 176.000 0.359 0.000 0.969 52 Q CA 0.249 56.206 55.803 0.256 0.000 0.885 52 Q CB 0.772 29.628 28.738 0.197 0.000 1.241 52 Q HN 0.633 nan 8.270 nan 0.000 0.461 53 R N -0.136 120.519 120.500 0.258 0.000 2.686 53 R HA 0.377 4.718 4.340 0.000 0.000 0.283 53 R C -0.082 176.361 176.300 0.238 0.000 0.978 53 R CA -0.571 55.696 56.100 0.278 0.000 0.897 53 R CB 1.505 31.888 30.300 0.137 0.000 1.192 53 R HN 0.723 nan 8.270 nan 0.000 0.457 54 T N -0.079 114.649 114.554 0.290 0.000 2.748 54 T HA 0.255 4.605 4.350 0.000 0.000 0.304 54 T C -1.870 172.950 174.700 0.201 0.000 1.041 54 T CA -1.214 61.044 62.100 0.263 0.000 1.033 54 T CB 0.418 69.492 68.868 0.343 0.000 0.995 54 T HN 0.275 nan 8.240 nan 0.000 0.536 55 P HA 0.289 nan 4.420 nan 0.000 0.273 55 P C -0.242 177.148 177.300 0.149 0.000 1.250 55 P CA -0.602 62.563 63.100 0.109 0.000 0.793 55 P CB 0.293 32.053 31.700 0.100 0.000 1.011 56 I N 2.496 123.047 120.570 -0.033 0.000 2.452 56 I HA 0.178 4.348 4.170 0.000 0.000 0.287 56 I C 1.079 177.232 176.117 0.061 0.000 1.079 56 I CA 0.306 61.460 61.300 -0.243 0.000 1.387 56 I CB -0.275 37.264 38.000 -0.768 0.000 1.404 56 I HN 0.504 nan 8.210 nan 0.000 0.522 57 H N 6.285 125.270 119.070 -0.140 0.000 2.981 57 H HA 0.693 5.250 4.556 0.000 0.000 0.327 57 H C -1.515 173.777 175.328 -0.060 0.000 1.342 57 H CA -1.328 54.736 56.048 0.026 0.000 1.123 57 H CB 1.484 31.222 29.762 -0.040 0.000 1.851 57 H HN 0.661 nan 8.280 nan 0.000 0.531 58 R N 0.468 121.046 120.500 0.130 0.000 2.836 58 R HA 0.631 4.972 4.340 0.000 0.000 0.269 58 R C -1.748 174.596 176.300 0.073 0.000 1.010 58 R CA -0.969 55.129 56.100 -0.002 0.000 0.930 58 R CB 2.083 32.472 30.300 0.148 0.000 1.218 58 R HN 0.849 nan 8.270 nan 0.000 0.473 59 H N -1.945 117.329 119.070 0.340 0.000 3.087 59 H HA 0.315 4.871 4.556 0.000 0.000 0.348 59 H C -1.507 173.933 175.328 0.186 0.000 1.092 59 H CA -1.084 55.138 56.048 0.290 0.000 1.285 59 H CB 1.378 31.316 29.762 0.292 0.000 1.875 59 H HN 0.558 nan 8.280 nan 0.000 0.512 60 S N 2.345 118.220 115.700 0.293 0.000 3.829 60 S HA 0.434 4.904 4.470 0.000 0.000 0.250 60 S C -0.038 174.648 174.600 0.144 0.000 1.263 60 S CA 0.190 58.494 58.200 0.173 0.000 0.955 60 S CB -1.640 61.621 63.200 0.102 0.000 1.611 60 S HN 0.845 nan 8.310 nan 0.000 0.483 61 C N 0.382 119.782 119.300 0.167 0.000 3.275 61 C HA 0.527 4.987 4.460 0.000 0.000 0.340 61 C C -0.817 174.211 174.990 0.064 0.000 1.366 61 C CA -1.332 57.728 59.018 0.069 0.000 1.227 61 C CB 0.515 28.256 27.740 0.002 0.000 1.512 61 C HN 0.535 nan 8.230 nan 0.000 0.461 62 E N 0.671 120.868 120.200 -0.005 0.000 2.366 62 E HA 0.476 4.826 4.350 0.000 0.000 0.266 62 E C -0.548 176.002 176.600 -0.083 0.000 1.051 62 E CA 0.166 56.553 56.400 -0.022 0.000 0.884 62 E CB 1.045 30.719 29.700 -0.044 0.000 1.006 62 E HN 0.664 nan 8.360 nan 0.000 0.417 63 E N 2.032 122.198 120.200 -0.056 0.000 2.274 63 E HA 0.307 4.658 4.350 0.000 0.000 0.269 63 E C -1.804 174.721 176.600 -0.125 0.000 0.891 63 E CA -0.512 55.805 56.400 -0.138 0.000 0.784 63 E CB 1.514 31.211 29.700 -0.006 0.000 1.225 63 E HN 0.153 nan 8.360 nan 0.000 0.412 64 V N 5.125 124.882 119.914 -0.262 0.000 2.495 64 V HA 0.489 4.609 4.120 0.000 0.000 0.298 64 V C -0.652 175.200 176.094 -0.403 0.000 1.031 64 V CA -0.617 61.553 62.300 -0.216 0.000 0.871 64 V CB 1.018 32.730 31.823 -0.184 0.000 0.988 64 V HN 0.577 nan 8.190 nan 0.000 0.432 65 F N 2.079 121.705 119.950 -0.539 0.000 2.432 65 F HA 0.710 5.238 4.527 0.000 0.000 0.329 65 F C 0.684 176.117 175.800 -0.612 0.000 1.076 65 F CA -0.460 57.128 58.000 -0.686 0.000 1.018 65 F CB 2.220 40.384 39.000 -1.393 0.000 1.201 65 F HN 0.505 nan 8.300 nan 0.000 0.489 66 T N -0.523 113.881 114.554 -0.249 0.000 2.881 66 T HA 0.592 4.943 4.350 0.000 0.000 0.291 66 T C -1.053 173.593 174.700 -0.090 0.000 0.990 66 T CA -0.836 61.160 62.100 -0.173 0.000 0.976 66 T CB 0.818 69.613 68.868 -0.123 0.000 0.970 66 T HN 0.278 nan 8.240 nan 0.000 0.438 67 V N 5.363 125.249 119.914 -0.046 0.000 2.408 67 V HA 0.226 4.346 4.120 0.000 0.000 0.267 67 V C 1.266 177.406 176.094 0.076 0.000 1.047 67 V CA -0.445 61.892 62.300 0.061 0.000 0.937 67 V CB 0.377 32.297 31.823 0.163 0.000 0.999 67 V HN 0.907 nan 8.190 nan 0.000 0.472 68 L N 3.367 124.634 121.223 0.075 0.000 2.162 68 L HA 0.223 4.564 4.340 0.000 0.000 0.205 68 L C 0.821 177.743 176.870 0.087 0.000 1.086 68 L CA 1.054 55.932 54.840 0.064 0.000 0.778 68 L CB -0.013 42.074 42.059 0.046 0.000 0.928 68 L HN 0.543 nan 8.230 nan 0.000 0.446 69 K N -0.648 119.819 120.400 0.111 0.000 2.550 69 K HA 0.547 4.867 4.320 0.000 0.000 0.252 69 K C -0.587 176.100 176.600 0.145 0.000 0.943 69 K CA -0.075 56.281 56.287 0.114 0.000 0.806 69 K CB 2.575 35.130 32.500 0.092 0.000 1.289 69 K HN 0.097 nan 8.250 nan 0.000 0.435 70 G N 2.028 110.914 108.800 0.142 0.000 2.498 70 G HA2 -0.112 3.848 3.960 0.000 0.000 0.651 70 G HA3 -0.112 3.848 3.960 0.000 0.000 0.651 70 G C -1.595 173.404 174.900 0.165 0.000 1.284 70 G CA -1.009 44.175 45.100 0.140 0.000 0.950 70 G HN 0.431 nan 8.290 nan 0.000 0.511 71 K N -0.764 119.687 120.400 0.084 0.000 2.482 71 K HA 0.823 5.143 4.320 0.000 0.000 0.257 71 K C 0.169 176.591 176.600 -0.296 0.000 0.969 71 K CA -0.391 55.874 56.287 -0.037 0.000 0.842 71 K CB 2.351 34.814 32.500 -0.062 0.000 1.359 71 K HN 1.639 nan 8.250 nan 0.000 0.441 72 G N -0.145 108.130 108.800 -0.874 0.000 2.561 72 G HA2 0.463 4.424 3.960 0.000 0.000 0.310 72 G HA3 0.463 4.424 3.960 0.000 0.000 0.310 72 G C -1.573 172.491 174.900 -1.394 0.000 1.292 72 G CA -0.476 43.954 45.100 -1.117 0.000 0.811 72 G HN 0.335 nan 8.290 nan 0.000 0.482 73 T N 0.705 114.767 114.554 -0.819 0.000 2.881 73 T HA 0.491 4.842 4.350 0.000 0.000 0.291 73 T C -1.023 173.742 174.700 0.107 0.000 0.990 73 T CA -0.301 61.580 62.100 -0.365 0.000 0.976 73 T CB 1.571 70.308 68.868 -0.218 0.000 0.970 73 T HN 0.598 nan 8.240 nan 0.000 0.438 74 L N 4.924 126.231 121.223 0.140 0.000 2.276 74 L HA 0.586 4.926 4.340 0.000 0.000 0.286 74 L C -1.128 175.801 176.870 0.098 0.000 1.061 74 L CA -0.349 54.554 54.840 0.106 0.000 0.807 74 L CB 0.233 42.152 42.059 -0.234 0.000 1.177 74 L HN 0.589 nan 8.230 nan 0.000 0.429 75 L N 6.544 127.878 121.223 0.186 0.000 2.287 75 L HA 0.513 4.853 4.340 0.000 0.000 0.287 75 L C -0.508 176.462 176.870 0.167 0.000 1.022 75 L CA -0.366 54.555 54.840 0.135 0.000 0.814 75 L CB 1.427 43.636 42.059 0.249 0.000 1.217 75 L HN 0.549 nan 8.230 nan 0.000 0.420 76 M N 2.710 122.326 119.600 0.027 0.000 2.253 76 M HA 0.461 4.941 4.480 0.000 0.000 0.314 76 M C 0.219 176.528 176.300 0.014 0.000 1.019 76 M CA -0.284 55.064 55.300 0.080 0.000 0.932 76 M CB 1.707 34.324 32.600 0.029 0.000 1.606 76 M HN 0.598 nan 8.290 nan 0.000 0.430 77 G N 1.038 109.936 108.800 0.162 0.000 2.613 77 G HA2 0.525 4.485 3.960 0.000 0.000 0.303 77 G HA3 0.525 4.485 3.960 0.000 0.000 0.303 77 G C -0.838 174.132 174.900 0.116 0.000 1.312 77 G CA -0.397 44.800 45.100 0.162 0.000 1.036 77 G HN 0.616 nan 8.290 nan 0.000 0.513 78 S N -1.652 114.126 115.700 0.129 0.000 2.541 78 S HA 0.406 4.876 4.470 0.000 0.000 0.283 78 S C 1.267 175.962 174.600 0.158 0.000 1.196 78 S CA 0.153 58.416 58.200 0.106 0.000 1.062 78 S CB 1.384 64.634 63.200 0.083 0.000 1.009 78 S HN 0.997 nan 8.310 nan 0.000 0.502 79 S N 2.468 118.203 115.700 0.059 0.000 2.524 79 S HA 0.050 4.520 4.470 0.000 0.000 0.215 79 S C 1.453 176.036 174.600 -0.029 0.000 0.986 79 S CA 0.438 58.599 58.200 -0.066 0.000 0.911 79 S CB -0.198 62.931 63.200 -0.119 0.000 0.805 79 S HN 0.761 nan 8.310 nan 0.000 0.501 80 S N 1.411 117.131 115.700 0.033 0.000 2.456 80 S HA 0.343 4.813 4.470 0.000 0.000 0.224 80 S C 0.773 175.394 174.600 0.035 0.000 1.035 80 S CA -0.431 57.780 58.200 0.018 0.000 0.940 80 S CB -0.667 62.533 63.200 -0.001 0.000 0.799 80 S HN 0.442 nan 8.310 nan 0.000 0.508 81 L N 1.484 122.729 121.223 0.036 0.000 2.475 81 L HA 0.254 4.594 4.340 0.000 0.000 0.250 81 L C 1.738 178.571 176.870 -0.062 0.000 1.224 81 L CA -0.646 54.147 54.840 -0.078 0.000 0.821 81 L CB 0.276 42.224 42.059 -0.185 0.000 1.141 81 L HN 0.029 nan 8.230 nan 0.000 0.494 82 K N 0.190 120.421 120.400 -0.282 0.000 2.362 82 K HA -0.047 4.273 4.320 0.000 0.000 0.200 82 K C -0.421 175.963 176.600 -0.359 0.000 1.046 82 K CA 0.981 57.134 56.287 -0.223 0.000 0.952 82 K CB -0.151 32.217 32.500 -0.220 0.000 0.753 82 K HN 0.489 nan 8.250 nan 0.000 0.466 83 Y N -3.770 116.361 120.300 -0.282 0.000 2.677 83 Y HA 0.366 4.917 4.550 0.000 0.000 0.334 83 Y C -2.409 173.334 175.900 -0.260 0.000 1.154 83 Y CA -3.130 54.687 58.100 -0.472 0.000 1.070 83 Y CB 0.110 38.473 38.460 -0.161 0.000 1.294 83 Y HN -0.306 nan 8.280 nan 0.000 0.475 84 P HA 0.045 nan 4.420 nan 0.000 0.215 84 P C 0.474 177.961 177.300 0.311 0.000 1.153 84 P CA 2.794 66.029 63.100 0.225 0.000 0.853 84 P CB -0.062 31.728 31.700 0.150 0.000 0.788 85 G N -1.195 107.864 108.800 0.431 0.000 2.760 85 G HA2 -0.206 3.754 3.960 0.000 0.000 0.246 85 G HA3 -0.206 3.754 3.960 0.000 0.000 0.246 85 G C -0.778 174.169 174.900 0.078 0.000 1.359 85 G CA -0.612 44.679 45.100 0.317 0.000 0.861 85 G HN 0.387 nan 8.290 nan 0.000 0.541 86 Q N 1.215 120.995 119.800 -0.033 0.000 2.274 86 Q HA 0.458 4.798 4.340 0.000 0.000 0.280 86 Q C -1.409 174.368 176.000 -0.372 0.000 1.047 86 Q CA -0.460 55.206 55.803 -0.229 0.000 0.907 86 Q CB 0.621 29.279 28.738 -0.134 0.000 1.171 86 Q HN 0.574 nan 8.270 nan 0.000 0.381 87 P HA 0.065 nan 4.420 nan 0.000 0.278 87 P C -1.038 176.045 177.300 -0.362 0.000 1.238 87 P CA -0.262 62.410 63.100 -0.713 0.000 0.794 87 P CB 0.828 31.728 31.700 -1.334 0.000 0.955 88 Q N 0.804 120.466 119.800 -0.230 0.000 2.340 88 Q HA 0.212 4.553 4.340 0.000 0.000 0.249 88 Q C -0.046 175.886 176.000 -0.113 0.000 0.957 88 Q CA 0.084 55.807 55.803 -0.132 0.000 0.882 88 Q CB 0.759 29.448 28.738 -0.082 0.000 1.235 88 Q HN 0.399 nan 8.270 nan 0.000 0.439 89 E N 2.407 122.564 120.200 -0.071 0.000 2.182 89 E HA 0.357 4.707 4.350 0.000 0.000 0.258 89 E C -1.165 175.414 176.600 -0.035 0.000 0.879 89 E CA -0.419 55.963 56.400 -0.030 0.000 0.754 89 E CB 1.118 30.822 29.700 0.006 0.000 1.162 89 E HN 0.353 nan 8.360 nan 0.000 0.419 90 I N 4.205 124.749 120.570 -0.043 0.000 2.389 90 I HA 0.290 4.460 4.170 0.000 0.000 0.288 90 I C -2.420 173.648 176.117 -0.083 0.000 0.999 90 I CA -2.384 58.880 61.300 -0.060 0.000 1.129 90 I CB 1.383 39.337 38.000 -0.077 0.000 1.288 90 I HN 0.227 nan 8.210 nan 0.000 0.444 91 P HA 0.394 nan 4.420 nan 0.000 0.274 91 P C -1.050 176.196 177.300 -0.090 0.000 1.231 91 P CA -0.199 62.804 63.100 -0.161 0.000 0.790 91 P CB 0.497 32.154 31.700 -0.071 0.000 0.951 92 F N 0.472 120.345 119.950 -0.127 0.000 2.664 92 F HA 0.853 5.380 4.527 0.000 0.000 0.317 92 F C -0.996 174.790 175.800 -0.023 0.000 1.108 92 F CA -1.378 56.497 58.000 -0.208 0.000 0.957 92 F CB 0.968 39.825 39.000 -0.238 0.000 1.365 92 F HN 0.338 nan 8.300 nan 0.000 0.475 93 F N -1.665 118.484 119.950 0.333 0.000 3.016 93 F HA 0.501 5.028 4.527 0.000 0.000 0.324 93 F C -0.735 175.200 175.800 0.225 0.000 1.196 93 F CA -1.623 56.489 58.000 0.186 0.000 0.929 93 F CB 0.712 39.751 39.000 0.065 0.000 1.440 93 F HN 0.822 nan 8.300 nan 0.000 0.505 94 Q N 1.237 121.319 119.800 0.469 0.000 2.349 94 Q HA 0.135 4.475 4.340 0.000 0.000 0.287 94 Q C 0.075 176.244 176.000 0.281 0.000 1.044 94 Q CA 0.823 56.807 55.803 0.302 0.000 0.918 94 Q CB 0.146 29.016 28.738 0.219 0.000 1.242 94 Q HN 0.804 nan 8.270 nan 0.000 0.405 95 N N 1.008 119.802 118.700 0.157 0.000 2.829 95 N HA -0.149 4.591 4.740 0.000 0.000 0.250 95 N C -1.267 174.272 175.510 0.048 0.000 1.090 95 N CA 1.341 54.452 53.050 0.102 0.000 0.781 95 N CB -1.270 37.291 38.487 0.123 0.000 1.124 95 N HN 0.799 nan 8.380 nan 0.000 0.559 96 T N -4.136 110.412 114.554 -0.010 0.000 2.944 96 T HA 0.686 5.036 4.350 0.000 0.000 0.284 96 T C 0.307 174.986 174.700 -0.035 0.000 1.010 96 T CA -0.277 61.776 62.100 -0.079 0.000 1.025 96 T CB 2.606 71.345 68.868 -0.216 0.000 1.079 96 T HN 0.104 nan 8.240 nan 0.000 0.516 97 T N 1.051 115.596 114.554 -0.016 0.000 2.909 97 T HA 0.699 5.049 4.350 0.000 0.000 0.299 97 T C -1.918 172.823 174.700 0.069 0.000 1.073 97 T CA -0.893 61.154 62.100 -0.089 0.000 0.999 97 T CB 0.599 69.418 68.868 -0.081 0.000 1.098 97 T HN 0.671 nan 8.240 nan 0.000 0.477 98 F N 0.879 120.806 119.950 -0.037 0.000 2.596 98 F HA 0.735 5.262 4.527 0.000 0.000 0.311 98 F C -0.375 175.451 175.800 0.043 0.000 1.116 98 F CA -1.156 56.822 58.000 -0.037 0.000 0.957 98 F CB 1.393 40.322 39.000 -0.119 0.000 1.250 98 F HN 0.426 nan 8.300 nan 0.000 0.444 99 S N 3.849 119.652 115.700 0.171 0.000 2.433 99 S HA 0.651 5.121 4.470 0.000 0.000 0.310 99 S C -0.582 174.089 174.600 0.119 0.000 1.097 99 S CA -0.662 57.600 58.200 0.104 0.000 1.103 99 S CB 0.287 63.508 63.200 0.035 0.000 0.992 99 S HN 0.549 nan 8.310 nan 0.000 0.469 100 I N 5.984 126.627 120.570 0.122 0.000 2.452 100 I HA 0.281 4.451 4.170 0.000 0.000 0.287 100 I C -2.007 174.115 176.117 0.008 0.000 1.079 100 I CA -2.426 58.886 61.300 0.020 0.000 1.387 100 I CB 0.020 37.948 38.000 -0.120 0.000 1.404 100 I HN 0.471 nan 8.210 nan 0.000 0.522 101 P HA -0.047 nan 4.420 nan 0.000 0.261 101 P C -0.145 177.164 177.300 0.016 0.000 1.173 101 P CA -0.060 63.044 63.100 0.006 0.000 0.760 101 P CB 0.291 31.991 31.700 -0.000 0.000 0.783 102 V N 5.088 125.019 119.914 0.029 0.000 2.625 102 V HA -0.159 3.961 4.120 0.000 0.000 0.305 102 V C 1.649 177.769 176.094 0.042 0.000 1.055 102 V CA 1.075 63.408 62.300 0.054 0.000 1.209 102 V CB -1.004 30.843 31.823 0.040 0.000 0.877 102 V HN 0.896 nan 8.190 nan 0.000 0.489 103 N N 1.323 120.066 118.700 0.071 0.000 2.936 103 N HA -0.161 4.579 4.740 0.000 0.000 0.236 103 N C 0.048 175.563 175.510 0.008 0.000 0.930 103 N CA 0.737 53.807 53.050 0.034 0.000 0.966 103 N CB -0.222 38.259 38.487 -0.010 0.000 1.090 103 N HN 0.813 nan 8.380 nan 0.000 0.592 104 D N 1.060 121.471 120.400 0.018 0.000 2.341 104 D HA 0.235 4.876 4.640 0.000 0.000 0.245 104 D C -2.151 174.228 176.300 0.131 0.000 1.106 104 D CA -0.932 53.091 54.000 0.039 0.000 0.905 104 D CB 0.689 41.507 40.800 0.030 0.000 1.202 104 D HN 0.148 nan 8.370 nan 0.000 0.426 105 P HA 0.160 nan 4.420 nan 0.000 0.281 105 P C -0.635 176.760 177.300 0.159 0.000 1.252 105 P CA 0.032 63.144 63.100 0.021 0.000 0.778 105 P CB 0.792 32.376 31.700 -0.195 0.000 0.895 106 H N 1.073 120.056 119.070 -0.144 0.000 2.990 106 H HA 0.591 5.148 4.556 0.000 0.000 0.336 106 H C -1.699 173.652 175.328 0.037 0.000 1.306 106 H CA -0.902 55.168 56.048 0.038 0.000 1.118 106 H CB 1.734 31.499 29.762 0.006 0.000 1.856 106 H HN 0.456 nan 8.280 nan 0.000 0.538 107 Q N 1.203 121.194 119.800 0.319 0.000 2.309 107 Q HA 0.531 4.872 4.340 0.000 0.000 0.273 107 Q C -2.059 174.177 176.000 0.393 0.000 1.040 107 Q CA -0.822 55.168 55.803 0.312 0.000 0.834 107 Q CB 3.165 32.117 28.738 0.357 0.000 1.345 107 Q HN 0.505 nan 8.270 nan 0.000 0.414 108 V N 3.440 123.604 119.914 0.418 0.000 2.417 108 V HA 0.560 4.680 4.120 0.000 0.000 0.291 108 V C -1.149 175.237 176.094 0.486 0.000 1.024 108 V CA -0.510 62.043 62.300 0.422 0.000 0.861 108 V CB 1.344 33.386 31.823 0.365 0.000 0.985 108 V HN 0.788 nan 8.190 nan 0.000 0.436 109 W N 5.860 127.306 121.300 0.244 0.000 2.619 109 W HA 0.486 5.146 4.660 0.000 0.000 0.327 109 W C -0.322 176.273 176.519 0.126 0.000 1.027 109 W CA -1.507 55.939 57.345 0.169 0.000 1.233 109 W CB 1.329 30.862 29.460 0.121 0.000 1.370 109 W HN 0.561 nan 8.180 nan 0.000 0.453 110 N N 3.366 122.178 118.700 0.187 0.000 2.549 110 N HA -0.003 4.737 4.740 0.000 0.000 0.267 110 N C 0.736 175.991 175.510 -0.426 0.000 1.182 110 N CA 0.567 53.584 53.050 -0.054 0.000 1.019 110 N CB 0.508 39.061 38.487 0.110 0.000 1.380 110 N HN 0.362 nan 8.380 nan 0.000 0.505 111 S N 0.428 115.535 115.700 -0.988 0.000 2.650 111 S HA -0.020 4.450 4.470 0.000 0.000 0.219 111 S C 0.507 174.802 174.600 -0.508 0.000 0.960 111 S CA -0.473 56.997 58.200 -1.218 0.000 0.925 111 S CB -0.013 62.101 63.200 -1.810 0.000 0.775 111 S HN 0.530 nan 8.310 nan 0.000 0.525 112 D N 1.719 121.934 120.400 -0.309 0.000 2.350 112 D HA 0.085 4.725 4.640 0.000 0.000 0.249 112 D C 0.467 176.675 176.300 -0.153 0.000 1.119 112 D CA 0.029 53.922 54.000 -0.180 0.000 0.886 112 D CB 0.993 41.738 40.800 -0.092 0.000 1.195 112 D HN 0.329 nan 8.370 nan 0.000 0.437 113 E N 1.538 121.603 120.200 -0.226 0.000 2.371 113 E HA -0.078 4.272 4.350 0.000 0.000 0.194 113 E C 0.637 176.944 176.600 -0.487 0.000 1.012 113 E CA 0.608 56.790 56.400 -0.363 0.000 0.860 113 E CB 0.334 29.734 29.700 -0.500 0.000 0.811 113 E HN 0.588 nan 8.360 nan 0.000 0.502 114 H N -0.425 118.650 119.070 0.009 0.000 2.927 114 H HA 0.133 4.689 4.556 0.000 0.000 0.255 114 H C 0.148 175.490 175.328 0.022 0.000 0.974 114 H CA -0.093 55.965 56.048 0.017 0.000 1.199 114 H CB 0.762 30.530 29.762 0.009 0.000 1.447 114 H HN 0.059 nan 8.280 nan 0.000 0.467 115 E N 1.265 121.538 120.200 0.122 0.000 2.238 115 E HA 0.209 4.559 4.350 0.000 0.000 0.267 115 E C -1.096 175.550 176.600 0.077 0.000 0.887 115 E CA -1.022 55.436 56.400 0.096 0.000 0.769 115 E CB 1.815 31.567 29.700 0.088 0.000 1.187 115 E HN -0.047 nan 8.360 nan 0.000 0.416 116 D N 1.540 121.990 120.400 0.084 0.000 2.443 116 D HA 0.072 4.712 4.640 0.000 0.000 0.234 116 D C -0.528 175.836 176.300 0.106 0.000 1.172 116 D CA 0.129 54.184 54.000 0.093 0.000 0.878 116 D CB 0.626 41.479 40.800 0.088 0.000 1.204 116 D HN 0.357 nan 8.370 nan 0.000 0.453 117 L N 1.330 122.632 121.223 0.133 0.000 2.313 117 L HA 0.336 4.676 4.340 0.000 0.000 0.283 117 L C -0.845 176.130 176.870 0.175 0.000 1.013 117 L CA -0.305 54.638 54.840 0.173 0.000 0.816 117 L CB 1.496 43.689 42.059 0.223 0.000 1.236 117 L HN 0.264 nan 8.230 nan 0.000 0.419 118 Q N 4.297 124.194 119.800 0.162 0.000 2.330 118 Q HA 0.746 5.086 4.340 0.000 0.000 0.269 118 Q C -1.600 174.480 176.000 0.134 0.000 1.022 118 Q CA -0.788 55.095 55.803 0.133 0.000 0.796 118 Q CB 2.126 30.920 28.738 0.093 0.000 1.271 118 Q HN 0.719 nan 8.270 nan 0.000 0.450 119 V N 1.005 120.997 119.914 0.130 0.000 3.040 119 V HA 0.661 4.781 4.120 0.000 0.000 0.312 119 V C -0.979 175.135 176.094 0.034 0.000 1.115 119 V CA -1.093 61.272 62.300 0.107 0.000 0.998 119 V CB 1.949 33.904 31.823 0.222 0.000 1.042 119 V HN 0.735 nan 8.190 nan 0.000 0.433 120 L N 2.276 123.479 121.223 -0.034 0.000 2.307 120 L HA 0.769 5.109 4.340 0.000 0.000 0.284 120 L C -0.866 175.866 176.870 -0.230 0.000 1.023 120 L CA -0.759 54.017 54.840 -0.106 0.000 0.810 120 L CB 1.951 43.944 42.059 -0.110 0.000 1.231 120 L HN 0.576 nan 8.230 nan 0.000 0.423 121 V N 4.724 124.453 119.914 -0.308 0.000 2.487 121 V HA 0.497 4.617 4.120 0.000 0.000 0.298 121 V C -0.292 175.428 176.094 -0.623 0.000 1.028 121 V CA -0.427 61.517 62.300 -0.593 0.000 0.860 121 V CB 2.138 33.623 31.823 -0.563 0.000 0.991 121 V HN 0.493 nan 8.190 nan 0.000 0.427 122 I N 6.062 126.270 120.570 -0.605 0.000 2.418 122 I HA 0.594 4.764 4.170 0.000 0.000 0.287 122 I C -0.301 175.504 176.117 -0.520 0.000 1.008 122 I CA -0.363 60.633 61.300 -0.507 0.000 1.104 122 I CB 1.691 39.491 38.000 -0.332 0.000 1.264 122 I HN 0.637 nan 8.210 nan 0.000 0.438 123 I N 2.436 122.677 120.570 -0.548 0.000 2.846 123 I HA 0.787 4.957 4.170 0.000 0.000 0.307 123 I C 0.093 176.052 176.117 -0.263 0.000 1.053 123 I CA -0.481 60.556 61.300 -0.438 0.000 1.050 123 I CB 2.180 39.851 38.000 -0.550 0.000 1.239 123 I HN 0.559 nan 8.210 nan 0.000 0.439 124 S N 2.534 118.128 115.700 -0.176 0.000 2.730 124 S HA 0.579 5.049 4.470 0.000 0.000 0.284 124 S C 0.232 174.791 174.600 -0.069 0.000 1.153 124 S CA -0.738 57.400 58.200 -0.103 0.000 0.995 124 S CB 1.131 64.289 63.200 -0.070 0.000 1.058 124 S HN 0.872 nan 8.310 nan 0.000 0.552 125 R N -0.857 119.624 120.500 -0.032 0.000 3.422 125 R HA -0.098 4.242 4.340 0.000 0.000 0.267 125 R C -2.384 173.929 176.300 0.023 0.000 1.074 125 R CA 0.574 56.673 56.100 -0.002 0.000 0.718 125 R CB -2.452 27.850 30.300 0.003 0.000 1.157 125 R HN 0.638 nan 8.270 nan 0.000 0.440 126 P HA 0.190 nan 4.420 nan 0.000 0.274 126 P C -2.150 175.236 177.300 0.144 0.000 1.237 126 P CA -1.045 62.114 63.100 0.098 0.000 0.793 126 P CB 0.470 32.223 31.700 0.089 0.000 0.977 127 P HA 0.200 nan 4.420 nan 0.000 0.276 127 P C -0.505 176.968 177.300 0.289 0.000 1.252 127 P CA -0.405 62.881 63.100 0.310 0.000 0.802 127 P CB 0.340 32.282 31.700 0.404 0.000 1.035 128 A N 2.105 125.140 122.820 0.358 0.000 2.462 128 A HA 0.236 4.557 4.320 0.000 0.000 0.243 128 A C 0.286 177.993 177.584 0.205 0.000 1.076 128 A CA 0.002 52.200 52.037 0.268 0.000 0.773 128 A CB -0.274 18.963 19.000 0.394 0.000 1.010 128 A HN 0.346 nan 8.150 nan 0.000 0.493 129 K N 3.496 123.951 120.400 0.092 0.000 2.423 129 K HA 0.386 4.706 4.320 0.000 0.000 0.234 129 K C -1.011 175.636 176.600 0.078 0.000 1.051 129 K CA 0.172 56.432 56.287 -0.045 0.000 1.021 129 K CB 0.668 33.044 32.500 -0.207 0.000 1.474 129 K HN 0.614 nan 8.250 nan 0.000 0.474 130 I N 2.722 123.312 120.570 0.033 0.000 2.365 130 I HA 0.266 4.436 4.170 0.000 0.000 0.291 130 I C -0.245 175.856 176.117 -0.027 0.000 1.004 130 I CA -0.687 60.656 61.300 0.073 0.000 1.311 130 I CB 0.425 38.287 38.000 -0.230 0.000 1.401 130 I HN 0.206 nan 8.210 nan 0.000 0.491 131 F N 6.339 126.332 119.950 0.072 0.000 2.436 131 F HA 0.502 5.030 4.527 0.000 0.000 0.340 131 F C -0.055 175.744 175.800 -0.002 0.000 1.113 131 F CA -0.554 57.441 58.000 -0.009 0.000 1.022 131 F CB 1.172 40.115 39.000 -0.096 0.000 1.128 131 F HN 0.128 nan 8.300 nan 0.000 0.466 132 L N 4.085 125.370 121.223 0.102 0.000 2.295 132 L HA 0.437 4.777 4.340 0.000 0.000 0.285 132 L C -1.160 175.700 176.870 -0.016 0.000 1.035 132 L CA -0.934 53.961 54.840 0.092 0.000 0.806 132 L CB 1.013 43.114 42.059 0.071 0.000 1.214 132 L HN 0.479 nan 8.230 nan 0.000 0.426 133 Y N 0.674 120.962 120.300 -0.019 0.000 2.341 133 Y HA 0.141 4.691 4.550 0.000 0.000 0.337 133 Y C 0.926 176.747 175.900 -0.132 0.000 1.014 133 Y CA -1.002 57.048 58.100 -0.083 0.000 1.111 133 Y CB 1.109 39.474 38.460 -0.159 0.000 1.194 133 Y HN 0.634 nan 8.280 nan 0.000 0.462 134 D N -0.642 119.778 120.400 0.032 0.000 2.317 134 D HA -0.038 4.602 4.640 0.000 0.000 0.211 134 D C -0.276 175.980 176.300 -0.073 0.000 0.966 134 D CA 0.860 54.844 54.000 -0.025 0.000 0.876 134 D CB -0.010 40.776 40.800 -0.023 0.000 0.927 134 D HN 0.629 nan 8.370 nan 0.000 0.519 135 D N -2.781 117.562 120.400 -0.095 0.000 2.665 135 D HA 0.132 4.772 4.640 0.000 0.000 0.287 135 D C -0.396 175.776 176.300 -0.213 0.000 1.266 135 D CA -0.968 52.940 54.000 -0.154 0.000 0.830 135 D CB -0.486 40.277 40.800 -0.061 0.000 1.356 135 D HN -0.056 nan 8.370 nan 0.000 0.437 136 W N 0.156 121.406 121.300 -0.083 0.000 2.611 136 W HA 0.064 4.724 4.660 0.000 0.000 0.251 136 W C 1.643 178.045 176.519 -0.195 0.000 1.265 136 W CA 0.995 58.266 57.345 -0.125 0.000 1.295 136 W CB 0.093 29.490 29.460 -0.105 0.000 1.129 136 W HN 0.481 nan 8.180 nan 0.000 0.630 137 S N -1.105 114.515 115.700 -0.134 0.000 2.593 137 S HA 0.215 4.685 4.470 0.000 0.000 0.236 137 S C 0.426 174.837 174.600 -0.315 0.000 0.991 137 S CA -0.657 57.194 58.200 -0.583 0.000 0.963 137 S CB -0.534 62.212 63.200 -0.757 0.000 0.865 137 S HN 0.162 nan 8.310 nan 0.000 0.488 138 M N 3.083 122.657 119.600 -0.044 0.000 2.268 138 M HA 0.294 4.774 4.480 0.000 0.000 0.349 138 M C -2.766 173.646 176.300 0.186 0.000 1.485 138 M CA -1.620 53.726 55.300 0.077 0.000 1.094 138 M CB 0.413 33.095 32.600 0.135 0.000 1.843 138 M HN -0.080 nan 8.290 nan 0.000 0.460 139 P HA 0.019 nan 4.420 nan 0.000 0.267 139 P C -0.514 176.844 177.300 0.096 0.000 1.200 139 P CA 0.305 63.477 63.100 0.122 0.000 0.772 139 P CB 0.410 32.172 31.700 0.104 0.000 0.855 140 H N 0.282 119.491 119.070 0.233 0.000 2.352 140 H HA -0.161 4.395 4.556 0.000 0.000 0.299 140 H C 1.850 177.140 175.328 -0.064 0.000 1.097 140 H CA 2.194 58.320 56.048 0.130 0.000 1.311 140 H CB -0.538 29.281 29.762 0.095 0.000 1.377 140 H HN 0.500 nan 8.280 nan 0.000 0.504 141 T N -1.812 112.796 114.554 0.089 0.000 2.962 141 T HA -0.011 4.339 4.350 0.000 0.000 0.270 141 T C 1.993 176.694 174.700 0.002 0.000 1.088 141 T CA 0.826 62.937 62.100 0.020 0.000 1.127 141 T CB -0.129 68.757 68.868 0.031 0.000 0.883 141 T HN 0.403 nan 8.240 nan 0.000 0.493 142 A N 0.930 123.748 122.820 -0.003 0.000 2.238 142 A HA 0.758 5.078 4.320 0.000 0.000 0.210 142 A C 1.475 179.027 177.584 -0.054 0.000 1.179 142 A CA 0.166 52.197 52.037 -0.011 0.000 0.827 142 A CB -0.579 18.422 19.000 0.003 0.000 0.856 142 A HN 0.759 nan 8.150 nan 0.000 0.488 143 A N -0.081 122.641 122.820 -0.164 0.000 2.483 143 A HA 0.455 4.776 4.320 0.000 0.000 0.238 143 A C 0.094 177.692 177.584 0.024 0.000 1.070 143 A CA 0.121 51.983 52.037 -0.291 0.000 0.770 143 A CB 0.072 18.542 19.000 -0.884 0.000 1.008 143 A HN 0.410 nan 8.150 nan 0.000 0.497 144 V N 3.430 123.350 119.914 0.010 0.000 2.407 144 V HA 0.248 4.369 4.120 0.000 0.000 0.278 144 V C 0.104 176.152 176.094 -0.078 0.000 1.037 144 V CA -0.510 61.803 62.300 0.022 0.000 0.900 144 V CB 1.179 32.984 31.823 -0.029 0.000 0.983 144 V HN 0.806 nan 8.190 nan 0.000 0.459 145 L N 5.681 126.741 121.223 -0.270 0.000 2.367 145 L HA 0.446 4.786 4.340 0.000 0.000 0.275 145 L C 0.038 176.729 176.870 -0.298 0.000 1.129 145 L CA 0.194 54.627 54.840 -0.680 0.000 0.839 145 L CB 0.548 42.133 42.059 -0.790 0.000 1.133 145 L HN 0.592 nan 8.230 nan 0.000 0.453 146 K N 5.681 125.959 120.400 -0.203 0.000 2.540 146 K HA 0.359 4.679 4.320 0.000 0.000 0.218 146 K C -1.948 174.635 176.600 -0.029 0.000 1.017 146 K CA -0.279 55.949 56.287 -0.099 0.000 1.029 146 K CB -0.165 32.310 32.500 -0.042 0.000 1.348 146 K HN 0.442 nan 8.250 nan 0.000 0.508 147 F N 4.988 124.768 119.950 -0.284 0.000 2.539 147 F HA 0.581 5.108 4.527 0.000 0.000 0.318 147 F C -2.217 173.282 175.800 -0.502 0.000 1.135 147 F CA -2.247 55.545 58.000 -0.346 0.000 0.915 147 F CB 1.286 40.097 39.000 -0.315 0.000 1.176 147 F HN 0.364 nan 8.300 nan 0.000 0.440 148 P HA 0.120 nan 4.420 nan 0.000 0.272 148 P C -0.569 176.396 177.300 -0.559 0.000 1.223 148 P CA -0.070 62.277 63.100 -1.255 0.000 0.784 148 P CB 0.806 31.790 31.700 -1.193 0.000 0.923 149 F N 1.372 120.974 119.950 -0.579 0.000 2.435 149 F HA -0.013 4.514 4.527 0.000 0.000 0.316 149 F C 2.055 177.356 175.800 -0.831 0.000 1.220 149 F CA -0.169 57.393 58.000 -0.729 0.000 1.241 149 F CB 0.483 38.884 39.000 -0.999 0.000 1.234 149 F HN 0.200 nan 8.300 nan 0.000 0.569 150 V N 0.784 119.891 119.914 -1.345 0.000 2.282 150 V HA -0.292 3.828 4.120 0.000 0.000 0.249 150 V C 1.552 177.148 176.094 -0.830 0.000 1.057 150 V CA 2.142 63.891 62.300 -0.920 0.000 1.032 150 V CB -1.747 29.598 31.823 -0.798 0.000 0.645 150 V HN 0.927 nan 8.190 nan 0.000 0.447 151 W N 0.550 121.307 121.300 -0.905 0.000 3.077 151 W HA 0.347 5.007 4.660 0.000 0.000 0.245 151 W C 1.233 177.400 176.519 -0.585 0.000 1.316 151 W CA 0.331 56.913 57.345 -1.272 0.000 1.537 151 W CB -0.831 27.753 29.460 -1.459 0.000 1.131 151 W HN 0.202 nan 8.180 nan 0.000 0.695 152 D N 0.464 120.693 120.400 -0.284 0.000 2.441 152 D HA -0.041 4.599 4.640 0.000 0.000 0.210 152 D C 1.584 177.796 176.300 -0.147 0.000 1.102 152 D CA 0.248 54.183 54.000 -0.109 0.000 0.840 152 D CB 0.034 40.789 40.800 -0.075 0.000 0.990 152 D HN 0.312 nan 8.370 nan 0.000 0.505 153 E N 1.071 121.132 120.200 -0.231 0.000 2.033 153 E HA -0.200 4.150 4.350 0.000 0.000 0.199 153 E C 1.149 177.734 176.600 -0.026 0.000 1.011 153 E CA 1.191 57.494 56.400 -0.162 0.000 0.815 153 E CB 0.138 29.728 29.700 -0.183 0.000 0.755 153 E HN 0.167 nan 8.360 nan 0.000 0.451 154 D N 0.060 120.454 120.400 -0.011 0.000 2.104 154 D HA -0.144 4.497 4.640 0.000 0.000 0.194 154 D C 2.021 178.338 176.300 0.028 0.000 0.994 154 D CA 0.972 54.985 54.000 0.021 0.000 0.830 154 D CB -0.522 40.305 40.800 0.045 0.000 0.959 154 D HN 0.232 nan 8.370 nan 0.000 0.452 155 c N 0.162 118.784 118.600 0.037 0.000 2.448 155 c HA -0.017 4.553 4.570 0.000 0.000 0.280 155 c C 2.411 176.526 174.090 0.040 0.000 1.398 155 c CA -0.500 55.847 56.329 0.031 0.000 1.774 155 c CB -1.278 41.250 42.510 0.030 0.000 1.888 155 c HN 0.241 nan 8.230 nan 0.000 0.519 156 F N 2.601 122.493 119.950 -0.097 0.000 2.102 156 F HA -0.124 4.403 4.527 0.000 0.000 0.298 156 F C 2.349 178.091 175.800 -0.095 0.000 1.105 156 F CA 1.804 59.728 58.000 -0.125 0.000 1.239 156 F CB -0.259 38.595 39.000 -0.244 0.000 0.991 156 F HN 0.145 nan 8.300 nan 0.000 0.474 157 E N 0.775 120.972 120.200 -0.005 0.000 2.051 157 E HA -0.201 4.149 4.350 0.000 0.000 0.192 157 E C 2.378 178.910 176.600 -0.112 0.000 0.991 157 E CA 1.320 57.677 56.400 -0.072 0.000 0.799 157 E CB -1.262 28.434 29.700 -0.007 0.000 0.748 157 E HN 0.464 nan 8.360 nan 0.000 0.449 158 A N 1.182 123.960 122.820 -0.071 0.000 2.125 158 A HA 0.038 4.358 4.320 0.000 0.000 0.219 158 A C 2.274 179.807 177.584 -0.085 0.000 1.156 158 A CA 1.523 53.523 52.037 -0.062 0.000 0.671 158 A CB -0.367 18.613 19.000 -0.033 0.000 0.794 158 A HN 0.241 nan 8.150 nan 0.000 0.459 159 A N -0.190 122.549 122.820 -0.134 0.000 2.016 159 A HA 0.089 4.409 4.320 0.000 0.000 0.217 159 A C 1.361 178.849 177.584 -0.160 0.000 1.162 159 A CA 0.551 52.503 52.037 -0.141 0.000 0.662 159 A CB -0.083 18.811 19.000 -0.178 0.000 0.812 159 A HN 0.542 nan 8.150 nan 0.000 0.450 160 K N 0.000 120.279 120.400 -0.202 0.000 2.780 160 K HA 0.000 4.320 4.320 0.000 0.000 0.191 160 K CA 0.000 56.186 56.287 -0.168 0.000 0.838 160 K CB 0.000 32.386 32.500 -0.191 0.000 1.064 160 K HN 0.000 nan 8.250 nan 0.000 0.543