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 3lzz_1_A DATA FIRST_RESID 10 DATA SEQUENCE EEVKRLIALY ELTPHPASGG WFRETYRSDV QVEAEGFDGK RSVLTMIYYL DATA SEQUENCE MQAGQPDPFH RVKSDETFVH NLGGSMKIHM IHPDGSYSCS ILGNPLEHPE DATA SEQUENCE ARHQVVVPRR VWFAQEVDGY CLASVLVAPG FDFKDFSLGK REELIKEYPQ DATA SEQUENCE HRDVIMRCTS 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.497 176.600 -0.171 0.000 1.382 10 E CA 0.000 56.325 56.400 -0.126 0.000 0.976 10 E CB 0.000 29.614 29.700 -0.143 0.000 0.812 11 E N 1.569 121.651 120.200 -0.195 0.000 2.072 11 E HA -0.144 4.210 4.350 0.007 0.000 0.191 11 E C 1.638 178.006 176.600 -0.387 0.000 0.985 11 E CA 1.447 57.700 56.400 -0.246 0.000 0.801 11 E CB 0.241 29.828 29.700 -0.189 0.000 0.750 11 E HN 0.364 nan 8.360 nan 0.000 0.452 12 V N 1.738 121.341 119.914 -0.518 0.000 2.231 12 V HA -0.340 3.784 4.120 0.007 0.000 0.248 12 V C 2.135 177.963 176.094 -0.443 0.000 1.054 12 V CA 2.027 63.989 62.300 -0.563 0.000 1.015 12 V CB -0.408 31.101 31.823 -0.524 0.000 0.638 12 V HN 0.228 nan 8.190 nan 0.000 0.444 13 K N -0.564 119.616 120.400 -0.366 0.000 2.209 13 K HA -0.168 4.156 4.320 0.007 0.000 0.204 13 K C 2.312 178.750 176.600 -0.270 0.000 1.048 13 K CA 1.283 57.375 56.287 -0.325 0.000 0.940 13 K CB -0.232 32.125 32.500 -0.238 0.000 0.729 13 K HN 0.430 nan 8.250 nan 0.000 0.451 14 R N 0.635 120.988 120.500 -0.246 0.000 2.092 14 R HA -0.044 4.300 4.340 0.007 0.000 0.231 14 R C 2.273 178.413 176.300 -0.265 0.000 1.119 14 R CA 1.003 56.970 56.100 -0.222 0.000 0.970 14 R CB -0.274 29.915 30.300 -0.186 0.000 0.864 14 R HN 0.125 nan 8.270 nan 0.000 0.440 15 L N 0.150 121.208 121.223 -0.275 0.000 2.056 15 L HA -0.133 4.211 4.340 0.007 0.000 0.207 15 L C 2.313 179.047 176.870 -0.227 0.000 1.078 15 L CA 1.175 55.865 54.840 -0.251 0.000 0.749 15 L CB -0.418 41.547 42.059 -0.156 0.000 0.901 15 L HN 0.145 nan 8.230 nan 0.000 0.433 16 I N 0.171 120.571 120.570 -0.283 0.000 2.163 16 I HA -0.315 3.859 4.170 0.007 0.000 0.243 16 I C 2.833 178.843 176.117 -0.179 0.000 1.085 16 I CA 1.297 62.437 61.300 -0.267 0.000 1.347 16 I CB -0.445 37.255 38.000 -0.500 0.000 1.044 16 I HN 0.219 nan 8.210 nan 0.000 0.408 17 A N 0.539 123.238 122.820 -0.202 0.000 1.858 17 A HA -0.216 4.109 4.320 0.007 0.000 0.216 17 A C 2.274 179.755 177.584 -0.171 0.000 1.190 17 A CA 1.705 53.648 52.037 -0.156 0.000 0.617 17 A CB -0.871 18.037 19.000 -0.154 0.000 0.827 17 A HN 0.400 nan 8.150 nan 0.000 0.443 18 L N -2.364 118.699 121.223 -0.267 0.000 2.109 18 L HA -0.027 4.317 4.340 0.007 0.000 0.207 18 L C 1.867 178.517 176.870 -0.368 0.000 1.086 18 L CA 1.546 56.170 54.840 -0.360 0.000 0.760 18 L CB -0.258 41.483 42.059 -0.530 0.000 0.910 18 L HN 0.426 nan 8.230 nan 0.000 0.437 19 Y N 0.526 120.706 120.300 -0.200 0.000 2.466 19 Y HA 0.178 4.731 4.550 0.005 0.000 0.272 19 Y C 0.689 176.524 175.900 -0.107 0.000 1.169 19 Y CA -0.452 57.515 58.100 -0.223 0.000 1.285 19 Y CB -0.365 37.780 38.460 -0.524 0.000 1.078 19 Y HN 0.273 nan 8.280 nan 0.000 0.523 20 E N 0.018 120.233 120.200 0.025 0.000 2.416 20 E HA -0.216 4.138 4.350 0.007 0.000 0.249 20 E C -0.799 175.819 176.600 0.031 0.000 1.124 20 E CA 0.031 56.442 56.400 0.019 0.000 0.732 20 E CB -1.961 27.750 29.700 0.019 0.000 1.286 20 E HN 0.371 nan 8.360 nan 0.000 0.394 21 L N 0.062 121.322 121.223 0.061 0.000 2.417 21 L HA 0.372 4.716 4.340 0.007 0.000 0.268 21 L C 0.883 177.895 176.870 0.236 0.000 1.158 21 L CA 0.216 55.130 54.840 0.123 0.000 0.819 21 L CB 1.022 43.202 42.059 0.202 0.000 1.112 21 L HN 0.012 nan 8.230 nan 0.000 0.458 22 T N 1.919 116.574 114.554 0.168 0.000 2.924 22 T HA 0.536 4.890 4.350 0.007 0.000 0.291 22 T C -2.629 172.159 174.700 0.148 0.000 1.045 22 T CA -1.879 60.335 62.100 0.190 0.000 1.015 22 T CB 2.047 70.935 68.868 0.034 0.000 1.103 22 T HN 0.268 nan 8.240 nan 0.000 0.496 23 P HA 0.186 nan 4.420 nan 0.000 0.275 23 P C -0.874 176.394 177.300 -0.054 0.000 1.227 23 P CA -0.252 62.502 63.100 -0.577 0.000 0.781 23 P CB 0.141 31.319 31.700 -0.870 0.000 0.906 24 H N 5.159 124.156 119.070 -0.122 0.000 2.848 24 H HA 0.063 4.623 4.556 0.006 0.000 0.317 24 H C -1.443 173.790 175.328 -0.159 0.000 1.046 24 H CA -1.657 54.329 56.048 -0.104 0.000 1.470 24 H CB 0.717 30.430 29.762 -0.082 0.000 1.483 24 H HN 0.285 nan 8.280 nan 0.000 0.548 25 P HA -0.149 nan 4.420 nan 0.000 0.214 25 P C 0.047 177.152 177.300 -0.325 0.000 1.163 25 P CA 1.516 64.432 63.100 -0.306 0.000 0.889 25 P CB 0.089 31.611 31.700 -0.296 0.000 0.790 26 A N -0.386 122.102 122.820 -0.555 0.000 3.168 26 A HA 0.401 4.725 4.320 0.007 0.000 0.260 26 A C 0.692 178.151 177.584 -0.208 0.000 1.598 26 A CA -0.120 51.737 52.037 -0.299 0.000 1.285 26 A CB -1.067 17.839 19.000 -0.158 0.000 1.149 26 A HN 0.257 nan 8.150 nan 0.000 0.630 27 S N -0.267 115.378 115.700 -0.092 0.000 2.768 27 S HA 0.975 5.449 4.470 0.007 0.000 0.300 27 S C 0.290 174.941 174.600 0.084 0.000 1.122 27 S CA -0.150 58.102 58.200 0.087 0.000 0.995 27 S CB 1.667 64.892 63.200 0.042 0.000 1.195 27 S HN 2.008 nan 8.310 nan 0.000 0.547 28 G N -1.851 107.018 108.800 0.114 0.000 2.369 28 G HA2 0.535 4.499 3.960 0.007 0.000 0.295 28 G HA3 0.535 4.499 3.960 0.007 0.000 0.295 28 G C -0.154 174.793 174.900 0.078 0.000 1.298 28 G CA 0.002 45.199 45.100 0.162 0.000 0.940 28 G HN 2.494 nan 8.290 nan 0.000 0.536 29 G N -2.008 106.830 108.800 0.064 0.000 3.187 29 G HA2 0.412 4.376 3.960 0.007 0.000 0.682 29 G HA3 0.412 4.376 3.960 0.007 0.000 0.682 29 G C -0.994 173.867 174.900 -0.064 0.000 1.266 29 G CA 0.066 45.167 45.100 0.002 0.000 0.902 29 G HN 1.500 nan 8.290 nan 0.000 0.589 30 W N 1.484 122.702 121.300 -0.137 0.000 2.844 30 W HA 0.863 5.526 4.660 0.005 0.000 0.340 30 W C 0.122 176.741 176.519 0.167 0.000 1.093 30 W CA -1.060 56.328 57.345 0.072 0.000 1.212 30 W CB 1.831 31.289 29.460 -0.003 0.000 1.422 30 W HN 0.855 nan 8.180 nan 0.000 0.515 31 F N 0.452 120.537 119.950 0.224 0.000 2.741 31 F HA 0.845 5.376 4.527 0.007 0.000 0.313 31 F C -1.365 174.534 175.800 0.166 0.000 1.153 31 F CA -1.664 56.443 58.000 0.177 0.000 0.931 31 F CB 1.980 41.050 39.000 0.117 0.000 1.335 31 F HN 0.367 nan 8.300 nan 0.000 0.460 32 R N 2.104 122.346 120.500 -0.430 0.000 2.633 32 R HA 0.189 4.533 4.340 0.007 0.000 0.256 32 R C -1.952 174.258 176.300 -0.151 0.000 1.131 32 R CA -0.592 55.194 56.100 -0.523 0.000 0.994 32 R CB 1.943 32.135 30.300 -0.179 0.000 1.261 32 R HN 0.966 nan 8.270 nan 0.000 0.446 33 E N 2.302 122.434 120.200 -0.112 0.000 2.217 33 E HA 0.060 4.414 4.350 0.007 0.000 0.279 33 E C 0.321 176.924 176.600 0.004 0.000 1.068 33 E CA 0.138 56.548 56.400 0.017 0.000 0.882 33 E CB 0.952 30.692 29.700 0.066 0.000 1.039 33 E HN 0.675 nan 8.360 nan 0.000 0.418 34 T N 1.946 116.508 114.554 0.012 0.000 3.014 34 T HA 0.049 4.403 4.350 0.007 0.000 0.250 34 T C -0.152 174.621 174.700 0.121 0.000 1.060 34 T CA -0.054 62.068 62.100 0.038 0.000 1.040 34 T CB 0.024 68.868 68.868 -0.039 0.000 0.971 34 T HN 0.457 nan 8.240 nan 0.000 0.497 35 Y N 0.757 121.030 120.300 -0.045 0.000 2.521 35 Y HA 0.627 5.178 4.550 0.001 0.000 0.332 35 Y C -1.404 174.490 175.900 -0.010 0.000 1.121 35 Y CA -1.747 56.335 58.100 -0.031 0.000 1.037 35 Y CB 1.574 40.002 38.460 -0.052 0.000 1.330 35 Y HN 0.134 nan 8.280 nan 0.000 0.452 36 R N 4.408 124.401 120.500 -0.846 0.000 2.512 36 R HA 0.502 4.846 4.340 0.007 0.000 0.291 36 R C -1.429 174.345 176.300 -0.877 0.000 1.097 36 R CA -0.492 55.210 56.100 -0.664 0.000 0.940 36 R CB 1.736 31.878 30.300 -0.263 0.000 1.198 36 R HN 0.749 nan 8.270 nan 0.000 0.429 37 S N 1.904 117.150 115.700 -0.756 0.000 2.572 37 S HA 0.022 4.496 4.470 0.007 0.000 0.279 37 S C 0.653 175.142 174.600 -0.186 0.000 1.341 37 S CA -0.382 57.578 58.200 -0.400 0.000 1.043 37 S CB 0.787 63.929 63.200 -0.097 0.000 0.887 37 S HN 0.649 nan 8.310 nan 0.000 0.516 38 D N 2.127 122.471 120.400 -0.093 0.000 2.144 38 D HA -0.045 4.599 4.640 0.007 0.000 0.199 38 D C 0.597 176.875 176.300 -0.037 0.000 0.984 38 D CA 0.901 54.871 54.000 -0.050 0.000 0.834 38 D CB -0.302 40.490 40.800 -0.013 0.000 0.955 38 D HN 0.342 nan 8.370 nan 0.000 0.465 39 V N 2.506 122.406 119.914 -0.023 0.000 2.637 39 V HA 0.038 4.162 4.120 0.007 0.000 0.296 39 V C 0.558 176.631 176.094 -0.035 0.000 1.046 39 V CA -0.055 62.233 62.300 -0.019 0.000 1.066 39 V CB 1.210 33.032 31.823 -0.003 0.000 0.968 39 V HN 0.038 nan 8.190 nan 0.000 0.483 40 Q N 2.973 122.752 119.800 -0.035 0.000 2.359 40 Q HA 0.880 5.224 4.340 0.007 0.000 0.275 40 Q C -0.589 175.381 176.000 -0.050 0.000 1.082 40 Q CA -0.709 55.065 55.803 -0.047 0.000 0.849 40 Q CB 2.429 31.144 28.738 -0.039 0.000 1.377 40 Q HN 0.800 nan 8.270 nan 0.000 0.452 41 V N -0.255 119.617 119.914 -0.070 0.000 2.775 41 V HA 0.225 4.349 4.120 0.007 0.000 0.295 41 V C -0.732 175.312 176.094 -0.084 0.000 1.226 41 V CA -0.901 61.357 62.300 -0.069 0.000 0.934 41 V CB 1.698 33.474 31.823 -0.077 0.000 1.056 41 V HN 0.635 nan 8.190 nan 0.000 0.436 42 E N 4.268 124.441 120.200 -0.044 0.000 1.944 42 E HA 0.532 4.886 4.350 0.007 0.000 0.272 42 E C 0.341 176.939 176.600 -0.004 0.000 1.195 42 E CA 0.334 56.722 56.400 -0.020 0.000 0.926 42 E CB 1.364 31.065 29.700 0.003 0.000 1.051 42 E HN 1.098 nan 8.360 nan 0.000 0.404 43 A N 4.196 127.010 122.820 -0.010 0.000 2.274 43 A HA 0.153 4.477 4.320 0.007 0.000 0.309 43 A C 0.236 177.968 177.584 0.247 0.000 1.226 43 A CA -0.600 51.481 52.037 0.075 0.000 0.853 43 A CB 0.577 19.550 19.000 -0.044 0.000 1.146 43 A HN 0.604 nan 8.150 nan 0.000 0.518 44 E N 0.909 121.209 120.200 0.167 0.000 2.502 44 E HA 0.233 4.587 4.350 0.007 0.000 0.261 44 E C 1.325 178.010 176.600 0.142 0.000 0.974 44 E CA 1.567 58.044 56.400 0.128 0.000 0.936 44 E CB 0.227 29.970 29.700 0.072 0.000 0.926 44 E HN 1.371 nan 8.360 nan 0.000 0.459 45 G N 3.679 112.508 108.800 0.048 0.000 2.217 45 G HA2 -0.289 3.675 3.960 0.007 0.000 0.246 45 G HA3 -0.289 3.675 3.960 0.007 0.000 0.246 45 G C -0.058 174.687 174.900 -0.259 0.000 0.990 45 G CA -0.034 45.002 45.100 -0.107 0.000 0.627 45 G HN 0.478 nan 8.290 nan 0.000 0.522 46 F N 1.686 121.624 119.950 -0.020 0.000 2.410 46 F HA 0.488 5.020 4.527 0.009 0.000 0.349 46 F C 0.538 176.327 175.800 -0.019 0.000 1.117 46 F CA -0.803 57.183 58.000 -0.023 0.000 1.104 46 F CB 1.395 40.382 39.000 -0.021 0.000 1.122 46 F HN -0.002 nan 8.300 nan 0.000 0.483 47 D N 3.485 123.951 120.400 0.111 0.000 2.441 47 D HA 0.407 5.051 4.640 0.007 0.000 0.243 47 D C 0.412 176.760 176.300 0.081 0.000 1.257 47 D CA 1.021 55.062 54.000 0.069 0.000 1.027 47 D CB -0.355 40.464 40.800 0.031 0.000 1.084 47 D HN 0.831 nan 8.370 nan 0.000 0.514 48 G N 2.579 111.424 108.800 0.076 0.000 2.603 48 G HA2 -0.149 3.815 3.960 0.007 0.000 0.686 48 G HA3 -0.149 3.815 3.960 0.007 0.000 0.686 48 G C -0.519 174.407 174.900 0.043 0.000 1.286 48 G CA -0.905 44.226 45.100 0.052 0.000 0.871 48 G HN 0.475 nan 8.290 nan 0.000 0.568 49 K N 0.192 120.599 120.400 0.012 0.000 2.180 49 K HA 0.609 4.933 4.320 0.007 0.000 0.251 49 K C 0.349 176.925 176.600 -0.040 0.000 1.014 49 K CA -0.204 56.071 56.287 -0.019 0.000 0.913 49 K CB 0.475 32.963 32.500 -0.020 0.000 1.008 49 K HN 0.484 nan 8.250 nan 0.000 0.490 50 R N 0.270 120.716 120.500 -0.091 0.000 2.740 50 R HA 0.185 4.529 4.340 0.007 0.000 0.273 50 R C -0.726 175.510 176.300 -0.106 0.000 0.998 50 R CA -0.782 55.248 56.100 -0.116 0.000 0.900 50 R CB 1.907 32.057 30.300 -0.251 0.000 1.223 50 R HN 0.724 nan 8.270 nan 0.000 0.466 51 S N 0.227 115.877 115.700 -0.083 0.000 2.560 51 S HA -0.001 4.473 4.470 0.007 0.000 0.284 51 S C 1.654 176.201 174.600 -0.087 0.000 1.327 51 S CA -0.183 57.969 58.200 -0.080 0.000 1.055 51 S CB 0.605 63.757 63.200 -0.080 0.000 0.868 51 S HN 0.428 nan 8.310 nan 0.000 0.506 52 V N 2.979 122.854 119.914 -0.065 0.000 2.626 52 V HA 0.241 4.365 4.120 0.007 0.000 0.252 52 V C 0.491 176.576 176.094 -0.016 0.000 1.067 52 V CA 1.039 63.309 62.300 -0.050 0.000 1.081 52 V CB -1.171 30.641 31.823 -0.019 0.000 0.686 52 V HN 0.678 nan 8.190 nan 0.000 0.468 53 L N 0.991 122.217 121.223 0.006 0.000 2.611 53 L HA 0.711 5.055 4.340 0.007 0.000 0.260 53 L C -0.628 176.277 176.870 0.057 0.000 0.924 53 L CA 0.470 55.353 54.840 0.072 0.000 0.901 53 L CB 2.003 44.164 42.059 0.170 0.000 1.369 53 L HN 0.426 nan 8.230 nan 0.000 0.415 54 T N 2.124 116.729 114.554 0.086 0.000 2.906 54 T HA 0.796 5.150 4.350 0.007 0.000 0.295 54 T C -0.629 174.141 174.700 0.116 0.000 1.075 54 T CA -0.681 61.465 62.100 0.077 0.000 1.005 54 T CB 1.778 70.696 68.868 0.084 0.000 1.136 54 T HN 0.879 nan 8.240 nan 0.000 0.498 55 M N 3.078 122.747 119.600 0.116 0.000 2.446 55 M HA 0.729 5.213 4.480 0.007 0.000 0.294 55 M C -1.845 174.435 176.300 -0.034 0.000 1.158 55 M CA -1.181 54.131 55.300 0.019 0.000 0.899 55 M CB 1.911 34.517 32.600 0.010 0.000 1.687 55 M HN 0.910 nan 8.290 nan 0.000 0.455 56 I N -0.283 120.234 120.570 -0.088 0.000 2.892 56 I HA 0.558 4.732 4.170 0.007 0.000 0.306 56 I C -1.720 174.316 176.117 -0.134 0.000 1.078 56 I CA -0.909 60.365 61.300 -0.043 0.000 1.032 56 I CB 1.802 39.860 38.000 0.097 0.000 1.229 56 I HN 0.637 nan 8.210 nan 0.000 0.435 57 Y N 2.630 122.922 120.300 -0.013 0.000 2.304 57 Y HA 0.427 4.981 4.550 0.006 0.000 0.327 57 Y C -0.724 175.256 175.900 0.134 0.000 1.209 57 Y CA 0.273 58.355 58.100 -0.029 0.000 1.299 57 Y CB 1.003 39.383 38.460 -0.133 0.000 1.249 57 Y HN 0.518 nan 8.280 nan 0.000 0.519 58 Y N 3.994 124.406 120.300 0.188 0.000 2.361 58 Y HA 0.537 5.090 4.550 0.006 0.000 0.328 58 Y C -1.997 174.021 175.900 0.197 0.000 1.044 58 Y CA -1.233 56.963 58.100 0.160 0.000 1.085 58 Y CB 1.022 39.507 38.460 0.042 0.000 1.194 58 Y HN 0.616 nan 8.280 nan 0.000 0.438 59 L N 7.358 128.362 121.223 -0.364 0.000 2.362 59 L HA 0.723 5.067 4.340 0.007 0.000 0.275 59 L C -1.559 175.148 176.870 -0.272 0.000 0.998 59 L CA -0.555 54.181 54.840 -0.174 0.000 0.820 59 L CB 1.498 43.538 42.059 -0.032 0.000 1.270 59 L HN 0.832 nan 8.230 nan 0.000 0.415 60 M N 3.642 123.191 119.600 -0.085 0.000 2.591 60 M HA 0.496 4.980 4.480 0.007 0.000 0.306 60 M C -1.362 175.023 176.300 0.141 0.000 1.190 60 M CA -0.574 54.737 55.300 0.017 0.000 0.889 60 M CB 2.576 35.229 32.600 0.088 0.000 1.728 60 M HN 0.606 nan 8.290 nan 0.000 0.458 61 Q N 0.659 120.557 119.800 0.163 0.000 2.458 61 Q HA 0.764 5.108 4.340 0.007 0.000 0.282 61 Q C -0.809 175.274 176.000 0.138 0.000 1.106 61 Q CA -1.094 54.806 55.803 0.161 0.000 0.814 61 Q CB 2.034 30.861 28.738 0.148 0.000 1.425 61 Q HN 0.784 nan 8.270 nan 0.000 0.437 62 A N 0.269 123.161 122.820 0.119 0.000 2.498 62 A HA 0.469 4.793 4.320 0.007 0.000 0.239 62 A C 1.140 178.780 177.584 0.092 0.000 1.068 62 A CA 0.927 53.022 52.037 0.097 0.000 0.766 62 A CB -0.738 18.311 19.000 0.081 0.000 1.003 62 A HN 1.145 nan 8.150 nan 0.000 0.497 63 G N 0.676 109.526 108.800 0.084 0.000 2.176 63 G HA2 -0.216 3.748 3.960 0.007 0.000 0.253 63 G HA3 -0.216 3.748 3.960 0.007 0.000 0.253 63 G C 0.052 175.000 174.900 0.081 0.000 0.979 63 G CA 0.628 45.773 45.100 0.076 0.000 0.641 63 G HN 0.979 nan 8.290 nan 0.000 0.530 64 Q N 0.540 120.398 119.800 0.097 0.000 2.932 64 Q HA 0.395 4.739 4.340 0.007 0.000 0.248 64 Q C -2.822 173.248 176.000 0.118 0.000 0.982 64 Q CA -1.626 54.237 55.803 0.101 0.000 0.730 64 Q CB 2.216 31.022 28.738 0.113 0.000 1.249 64 Q HN 0.211 nan 8.270 nan 0.000 0.476 65 P HA -0.037 nan 4.420 nan 0.000 0.276 65 P C -0.508 176.867 177.300 0.124 0.000 1.243 65 P CA -0.252 62.915 63.100 0.113 0.000 0.768 65 P CB 0.605 32.349 31.700 0.074 0.000 0.856 66 D N 5.635 126.143 120.400 0.180 0.000 2.472 66 D HA 0.021 4.665 4.640 0.007 0.000 0.248 66 D C -1.942 174.418 176.300 0.099 0.000 1.174 66 D CA -1.433 52.678 54.000 0.186 0.000 0.883 66 D CB 0.258 41.218 40.800 0.267 0.000 1.149 66 D HN 0.204 nan 8.370 nan 0.000 0.488 67 P HA 0.100 nan 4.420 nan 0.000 0.274 67 P C -0.069 177.324 177.300 0.155 0.000 1.256 67 P CA -0.479 62.663 63.100 0.070 0.000 0.795 67 P CB 0.408 32.170 31.700 0.103 0.000 1.038 68 F N 1.496 121.543 119.950 0.161 0.000 2.578 68 F HA 0.103 4.634 4.527 0.007 0.000 0.376 68 F C 1.611 177.576 175.800 0.274 0.000 1.085 68 F CA 1.315 59.416 58.000 0.170 0.000 1.260 68 F CB 0.137 39.183 39.000 0.077 0.000 1.095 68 F HN 0.424 nan 8.300 nan 0.000 0.573 69 H N 1.883 121.093 119.070 0.232 0.000 2.948 69 H HA 0.759 5.319 4.556 0.006 0.000 0.315 69 H C -1.295 173.890 175.328 -0.238 0.000 1.360 69 H CA -1.537 54.518 56.048 0.012 0.000 1.125 69 H CB 1.732 31.364 29.762 -0.217 0.000 1.844 69 H HN 0.699 nan 8.280 nan 0.000 0.529 70 R N -0.088 120.140 120.500 -0.452 0.000 2.712 70 R HA 0.659 5.003 4.340 0.007 0.000 0.272 70 R C -1.503 174.647 176.300 -0.251 0.000 1.032 70 R CA -0.710 55.135 56.100 -0.425 0.000 0.874 70 R CB 1.621 31.414 30.300 -0.844 0.000 1.256 70 R HN 0.618 nan 8.270 nan 0.000 0.468 71 V N -2.250 117.636 119.914 -0.046 0.000 3.105 71 V HA 0.549 4.673 4.120 0.007 0.000 0.311 71 V C -0.023 176.044 176.094 -0.045 0.000 1.287 71 V CA -1.174 61.145 62.300 0.031 0.000 1.066 71 V CB 2.219 34.207 31.823 0.274 0.000 1.105 71 V HN 0.882 nan 8.190 nan 0.000 0.462 72 K N 0.011 120.393 120.400 -0.030 0.000 2.374 72 K HA 0.429 4.753 4.320 0.007 0.000 0.196 72 K C 0.155 176.830 176.600 0.125 0.000 1.023 72 K CA 0.166 56.385 56.287 -0.115 0.000 1.103 72 K CB 0.548 32.745 32.500 -0.505 0.000 0.848 72 K HN 0.679 nan 8.250 nan 0.000 0.528 73 S N 0.915 116.734 115.700 0.198 0.000 2.536 73 S HA 0.225 4.699 4.470 0.007 0.000 0.298 73 S C -0.903 173.762 174.600 0.109 0.000 1.083 73 S CA -1.031 57.295 58.200 0.210 0.000 0.995 73 S CB 1.679 65.011 63.200 0.220 0.000 1.058 73 S HN 0.075 nan 8.310 nan 0.000 0.488 74 D N 2.234 122.676 120.400 0.069 0.000 2.506 74 D HA 0.089 4.733 4.640 0.007 0.000 0.234 74 D C 0.151 176.466 176.300 0.025 0.000 1.143 74 D CA 0.639 54.651 54.000 0.019 0.000 0.871 74 D CB 0.393 41.201 40.800 0.013 0.000 1.190 74 D HN 0.548 nan 8.370 nan 0.000 0.459 75 E N 0.343 120.531 120.200 -0.020 0.000 2.218 75 E HA 0.328 4.682 4.350 0.007 0.000 0.263 75 E C -1.322 175.283 176.600 0.008 0.000 0.879 75 E CA -0.673 55.725 56.400 -0.002 0.000 0.762 75 E CB 1.003 30.720 29.700 0.028 0.000 1.166 75 E HN 0.141 nan 8.360 nan 0.000 0.415 76 T N 4.789 119.336 114.554 -0.011 0.000 2.772 76 T HA 0.368 4.722 4.350 0.007 0.000 0.288 76 T C -0.761 173.949 174.700 0.017 0.000 0.994 76 T CA -0.319 61.807 62.100 0.044 0.000 0.951 76 T CB 0.023 68.901 68.868 0.017 0.000 0.933 76 T HN 0.275 nan 8.240 nan 0.000 0.447 77 F N 2.259 122.193 119.950 -0.026 0.000 2.404 77 F HA 0.589 5.121 4.527 0.009 0.000 0.339 77 F C 0.190 176.016 175.800 0.042 0.000 1.105 77 F CA -0.806 57.203 58.000 0.014 0.000 1.087 77 F CB 1.331 40.342 39.000 0.018 0.000 1.143 77 F HN 0.165 nan 8.300 nan 0.000 0.491 78 V N 2.975 123.015 119.914 0.210 0.000 2.577 78 V HA 0.188 4.312 4.120 0.007 0.000 0.303 78 V C -0.439 175.792 176.094 0.228 0.000 1.042 78 V CA -0.878 61.537 62.300 0.191 0.000 0.872 78 V CB 1.439 33.323 31.823 0.102 0.000 0.998 78 V HN 0.667 nan 8.190 nan 0.000 0.423 79 H N 4.698 123.876 119.070 0.181 0.000 2.690 79 H HA 0.338 4.898 4.556 0.007 0.000 0.314 79 H C -0.085 175.364 175.328 0.200 0.000 1.069 79 H CA 0.141 56.287 56.048 0.163 0.000 1.436 79 H CB 1.381 31.176 29.762 0.055 0.000 1.462 79 H HN 0.667 nan 8.280 nan 0.000 0.511 80 N N 4.241 122.872 118.700 -0.115 0.000 2.511 80 N HA 0.148 4.892 4.740 0.007 0.000 0.190 80 N C -0.109 175.409 175.510 0.013 0.000 1.037 80 N CA 0.362 53.433 53.050 0.034 0.000 0.895 80 N CB 1.062 39.592 38.487 0.070 0.000 1.149 80 N HN 0.495 nan 8.380 nan 0.000 0.437 81 L N -1.241 119.860 121.223 -0.203 0.000 2.540 81 L HA 0.513 4.857 4.340 0.007 0.000 0.256 81 L C 0.283 177.020 176.870 -0.222 0.000 1.001 81 L CA -0.546 54.263 54.840 -0.052 0.000 0.843 81 L CB 2.274 44.397 42.059 0.107 0.000 1.436 81 L HN 0.404 nan 8.230 nan 0.000 0.410 82 G N 0.587 109.290 108.800 -0.160 0.000 2.568 82 G HA2 0.001 3.965 3.960 0.007 0.000 0.222 82 G HA3 0.001 3.965 3.960 0.007 0.000 0.222 82 G C -0.044 174.785 174.900 -0.119 0.000 1.321 82 G CA -0.311 44.480 45.100 -0.516 0.000 0.893 82 G HN 1.054 nan 8.290 nan 0.000 0.569 83 G N -0.786 107.896 108.800 -0.196 0.000 2.535 83 G HA2 0.610 4.574 3.960 0.007 0.000 0.282 83 G HA3 0.610 4.574 3.960 0.007 0.000 0.282 83 G C 0.617 175.543 174.900 0.043 0.000 1.350 83 G CA 0.898 45.972 45.100 -0.044 0.000 1.039 83 G HN 1.483 nan 8.290 nan 0.000 0.509 84 S N -0.792 114.854 115.700 -0.090 0.000 2.600 84 S HA 0.417 4.891 4.470 0.007 0.000 0.265 84 S C 0.027 174.601 174.600 -0.043 0.000 1.325 84 S CA -0.084 58.049 58.200 -0.112 0.000 1.002 84 S CB 0.971 64.025 63.200 -0.243 0.000 0.921 84 S HN 0.537 nan 8.310 nan 0.000 0.554 85 M N 2.015 121.594 119.600 -0.036 0.000 2.151 85 M HA 0.408 4.892 4.480 0.007 0.000 0.290 85 M C -1.799 174.431 176.300 -0.118 0.000 0.965 85 M CA -0.747 54.538 55.300 -0.025 0.000 0.930 85 M CB 1.017 33.652 32.600 0.058 0.000 1.560 85 M HN 0.292 nan 8.290 nan 0.000 0.438 86 K N 5.185 125.495 120.400 -0.150 0.000 2.383 86 K HA 0.369 4.693 4.320 0.007 0.000 0.286 86 K C -0.858 175.530 176.600 -0.354 0.000 1.051 86 K CA 0.477 56.600 56.287 -0.272 0.000 0.974 86 K CB 0.106 32.405 32.500 -0.335 0.000 0.968 86 K HN 0.615 nan 8.250 nan 0.000 0.475 87 I N 5.052 125.401 120.570 -0.368 0.000 2.337 87 I HA 0.125 4.299 4.170 0.007 0.000 0.285 87 I C 0.063 175.992 176.117 -0.313 0.000 1.041 87 I CA -0.732 60.359 61.300 -0.348 0.000 1.199 87 I CB 0.473 38.213 38.000 -0.435 0.000 1.370 87 I HN 0.444 nan 8.210 nan 0.000 0.470 88 H N 7.725 126.763 119.070 -0.055 0.000 2.610 88 H HA 0.462 5.022 4.556 0.007 0.000 0.336 88 H C -0.353 174.977 175.328 0.004 0.000 1.087 88 H CA 0.084 56.128 56.048 -0.006 0.000 1.405 88 H CB 1.291 31.149 29.762 0.160 0.000 1.460 88 H HN 0.447 nan 8.280 nan 0.000 0.538 89 M N 4.362 123.917 119.600 -0.076 0.000 2.204 89 M HA 0.368 4.852 4.480 0.007 0.000 0.293 89 M C -0.494 175.719 176.300 -0.145 0.000 0.994 89 M CA -0.389 54.847 55.300 -0.107 0.000 0.925 89 M CB 2.148 34.538 32.600 -0.350 0.000 1.577 89 M HN 0.297 nan 8.290 nan 0.000 0.439 90 I N 3.669 124.224 120.570 -0.025 0.000 2.307 90 I HA 0.300 4.474 4.170 0.007 0.000 0.289 90 I C 0.137 176.157 176.117 -0.161 0.000 1.021 90 I CA -0.560 60.646 61.300 -0.156 0.000 1.224 90 I CB 0.529 38.302 38.000 -0.378 0.000 1.376 90 I HN 0.612 nan 8.210 nan 0.000 0.470 91 H N 6.740 125.749 119.070 -0.103 0.000 2.505 91 H HA 0.174 4.734 4.556 0.007 0.000 0.355 91 H C -1.603 173.729 175.328 0.008 0.000 1.179 91 H CA -1.719 54.308 56.048 -0.035 0.000 1.343 91 H CB 1.018 30.762 29.762 -0.029 0.000 1.501 91 H HN 0.318 nan 8.280 nan 0.000 0.569 92 P HA -0.196 nan 4.420 nan 0.000 0.217 92 P C 0.933 178.379 177.300 0.244 0.000 1.151 92 P CA 1.678 64.906 63.100 0.214 0.000 0.849 92 P CB 0.061 31.839 31.700 0.130 0.000 0.787 93 D N -1.977 118.534 120.400 0.185 0.000 2.378 93 D HA 0.022 4.666 4.640 0.007 0.000 0.227 93 D C 1.438 177.861 176.300 0.205 0.000 1.012 93 D CA 0.913 55.010 54.000 0.162 0.000 0.905 93 D CB -1.038 39.819 40.800 0.095 0.000 0.895 93 D HN 0.270 nan 8.370 nan 0.000 0.532 94 G N -0.126 108.818 108.800 0.240 0.000 2.195 94 G HA2 -0.291 3.673 3.960 0.007 0.000 0.246 94 G HA3 -0.291 3.673 3.960 0.007 0.000 0.246 94 G C 0.444 175.509 174.900 0.276 0.000 0.984 94 G CA 0.424 45.680 45.100 0.260 0.000 0.633 94 G HN 0.849 nan 8.290 nan 0.000 0.525 95 S N -0.585 115.240 115.700 0.208 0.000 2.600 95 S HA 0.615 5.089 4.470 0.007 0.000 0.265 95 S C -0.295 174.432 174.600 0.212 0.000 1.325 95 S CA -0.108 58.226 58.200 0.223 0.000 1.002 95 S CB 1.813 65.052 63.200 0.065 0.000 0.921 95 S HN 1.342 nan 8.310 nan 0.000 0.554 96 Y N 1.214 121.538 120.300 0.040 0.000 2.393 96 Y HA 0.583 5.137 4.550 0.007 0.000 0.341 96 Y C -0.252 175.676 175.900 0.047 0.000 0.988 96 Y CA -0.247 57.797 58.100 -0.094 0.000 1.078 96 Y CB 1.612 39.834 38.460 -0.397 0.000 1.203 96 Y HN 1.107 nan 8.280 nan 0.000 0.453 97 S N 4.270 119.592 115.700 -0.630 0.000 2.697 97 S HA 0.750 5.224 4.470 0.007 0.000 0.289 97 S C -1.577 172.571 174.600 -0.754 0.000 1.149 97 S CA -0.865 57.065 58.200 -0.450 0.000 0.850 97 S CB 1.564 64.708 63.200 -0.093 0.000 1.151 97 S HN 0.962 nan 8.310 nan 0.000 0.491 98 C N 1.538 120.632 119.300 -0.343 0.000 2.607 98 C HA 0.782 5.246 4.460 0.007 0.000 0.350 98 C C -0.572 174.318 174.990 -0.166 0.000 1.101 98 C CA -0.078 58.792 59.018 -0.247 0.000 1.282 98 C CB 0.484 28.198 27.740 -0.044 0.000 1.825 98 C HN 0.914 nan 8.230 nan 0.000 0.460 99 S N 5.402 120.985 115.700 -0.195 0.000 2.509 99 S HA 0.685 5.159 4.470 0.007 0.000 0.297 99 S C -0.500 173.994 174.600 -0.177 0.000 1.118 99 S CA -0.501 57.602 58.200 -0.161 0.000 1.074 99 S CB 0.979 64.080 63.200 -0.166 0.000 1.038 99 S HN 0.640 nan 8.310 nan 0.000 0.498 100 I N 3.600 124.087 120.570 -0.138 0.000 2.307 100 I HA 0.303 4.477 4.170 0.007 0.000 0.289 100 I C -0.342 175.693 176.117 -0.136 0.000 1.021 100 I CA -0.599 60.618 61.300 -0.140 0.000 1.224 100 I CB 0.611 38.540 38.000 -0.117 0.000 1.376 100 I HN 0.462 nan 8.210 nan 0.000 0.470 101 L N 7.004 128.146 121.223 -0.134 0.000 2.290 101 L HA 0.809 5.153 4.340 0.007 0.000 0.284 101 L C 0.307 177.078 176.870 -0.165 0.000 1.078 101 L CA 0.766 55.550 54.840 -0.094 0.000 0.815 101 L CB 0.935 42.991 42.059 -0.005 0.000 1.162 101 L HN 0.809 nan 8.230 nan 0.000 0.435 102 G N 3.228 111.780 108.800 -0.413 0.000 2.323 102 G HA2 0.053 4.017 3.960 0.007 0.000 0.291 102 G HA3 0.053 4.017 3.960 0.007 0.000 0.291 102 G C -1.780 172.542 174.900 -0.964 0.000 1.278 102 G CA -0.856 43.715 45.100 -0.881 0.000 0.860 102 G HN 0.611 nan 8.290 nan 0.000 0.504 103 N N 1.453 119.715 118.700 -0.729 0.000 2.439 103 N HA 0.428 5.173 4.740 0.007 0.000 0.249 103 N C -1.172 174.245 175.510 -0.154 0.000 1.003 103 N CA -2.336 50.440 53.050 -0.456 0.000 0.942 103 N CB 2.093 40.482 38.487 -0.164 0.000 1.115 103 N HN 0.104 nan 8.380 nan 0.000 0.505 104 P HA -0.086 nan 4.420 nan 0.000 0.226 104 P C 1.369 178.662 177.300 -0.011 0.000 1.153 104 P CA 0.753 63.841 63.100 -0.019 0.000 0.777 104 P CB 0.420 32.128 31.700 0.014 0.000 0.794 105 L N -0.344 120.885 121.223 0.009 0.000 2.187 105 L HA -0.135 4.209 4.340 0.007 0.000 0.213 105 L C 2.370 179.193 176.870 -0.077 0.000 1.100 105 L CA 1.410 56.240 54.840 -0.015 0.000 0.765 105 L CB -0.780 41.285 42.059 0.010 0.000 0.904 105 L HN 0.012 nan 8.230 nan 0.000 0.437 106 E N -1.926 118.194 120.200 -0.133 0.000 2.290 106 E HA 0.139 4.493 4.350 0.007 0.000 0.197 106 E C 0.254 176.505 176.600 -0.581 0.000 0.948 106 E CA 0.464 56.666 56.400 -0.331 0.000 0.895 106 E CB 0.522 30.014 29.700 -0.346 0.000 0.865 106 E HN 0.474 nan 8.360 nan 0.000 0.486 107 H N 0.450 119.483 119.070 -0.061 0.000 3.078 107 H HA 0.209 4.769 4.556 0.006 0.000 0.319 107 H C -1.985 173.307 175.328 -0.059 0.000 0.995 107 H CA -1.773 54.239 56.048 -0.061 0.000 1.417 107 H CB 1.991 31.705 29.762 -0.080 0.000 1.598 107 H HN -0.145 nan 8.280 nan 0.000 0.515 108 P HA -0.172 nan 4.420 nan 0.000 0.219 108 P C 1.381 178.686 177.300 0.009 0.000 1.146 108 P CA 1.151 64.256 63.100 0.009 0.000 0.808 108 P CB 0.494 32.197 31.700 0.005 0.000 0.779 109 E N -0.499 119.711 120.200 0.016 0.000 2.479 109 E HA 0.129 4.483 4.350 0.007 0.000 0.193 109 E C 0.532 177.114 176.600 -0.030 0.000 1.049 109 E CA -0.069 56.328 56.400 -0.005 0.000 0.870 109 E CB -0.477 29.221 29.700 -0.004 0.000 0.944 109 E HN 0.016 nan 8.360 nan 0.000 0.492 110 A N 1.502 124.299 122.820 -0.038 0.000 2.304 110 A HA 0.600 4.924 4.320 0.007 0.000 0.271 110 A C -0.026 177.492 177.584 -0.110 0.000 1.091 110 A CA -0.514 51.465 52.037 -0.098 0.000 0.812 110 A CB 0.612 19.527 19.000 -0.142 0.000 1.056 110 A HN 0.055 nan 8.150 nan 0.000 0.489 111 R N -0.300 120.120 120.500 -0.133 0.000 2.744 111 R HA 0.328 4.672 4.340 0.007 0.000 0.279 111 R C -0.344 175.890 176.300 -0.110 0.000 0.977 111 R CA -0.579 55.473 56.100 -0.079 0.000 0.906 111 R CB 0.951 31.239 30.300 -0.019 0.000 1.197 111 R HN 0.897 nan 8.270 nan 0.000 0.463 112 H N 0.101 119.168 119.070 -0.004 0.000 2.546 112 H HA 0.099 4.659 4.556 0.007 0.000 0.277 112 H C -0.110 175.269 175.328 0.086 0.000 1.004 112 H CA 0.978 57.056 56.048 0.050 0.000 1.231 112 H CB 0.488 30.284 29.762 0.058 0.000 1.382 112 H HN 0.216 nan 8.280 nan 0.000 0.580 113 Q N 0.191 120.079 119.800 0.146 0.000 2.347 113 Q HA 0.572 4.916 4.340 0.007 0.000 0.271 113 Q C -1.411 174.631 176.000 0.071 0.000 1.064 113 Q CA -0.751 55.123 55.803 0.118 0.000 0.800 113 Q CB 3.675 32.467 28.738 0.090 0.000 1.304 113 Q HN -0.060 nan 8.270 nan 0.000 0.438 114 V N 2.153 122.116 119.914 0.083 0.000 2.668 114 V HA 0.348 4.472 4.120 0.007 0.000 0.304 114 V C -0.824 175.296 176.094 0.043 0.000 1.071 114 V CA -0.772 61.537 62.300 0.015 0.000 0.894 114 V CB 2.189 33.969 31.823 -0.071 0.000 1.008 114 V HN 0.552 nan 8.190 nan 0.000 0.425 115 V N 5.486 125.398 119.914 -0.004 0.000 2.370 115 V HA 0.392 4.516 4.120 0.007 0.000 0.279 115 V C -0.009 176.031 176.094 -0.090 0.000 1.029 115 V CA -0.611 61.682 62.300 -0.012 0.000 0.870 115 V CB 1.742 33.560 31.823 -0.008 0.000 0.984 115 V HN 0.607 nan 8.190 nan 0.000 0.451 116 V N 8.249 128.068 119.914 -0.158 0.000 2.368 116 V HA 0.269 4.393 4.120 0.007 0.000 0.266 116 V C -2.126 173.827 176.094 -0.234 0.000 1.045 116 V CA -1.812 60.289 62.300 -0.333 0.000 0.899 116 V CB 1.100 32.449 31.823 -0.790 0.000 1.006 116 V HN 0.726 nan 8.190 nan 0.000 0.470 117 P HA 0.123 nan 4.420 nan 0.000 0.269 117 P C -0.048 177.200 177.300 -0.088 0.000 1.209 117 P CA -0.365 62.687 63.100 -0.080 0.000 0.776 117 P CB 0.397 32.083 31.700 -0.023 0.000 0.876 118 R N 2.993 123.470 120.500 -0.039 0.000 2.697 118 R HA 0.108 4.453 4.340 0.007 0.000 0.265 118 R C 0.257 176.513 176.300 -0.074 0.000 1.009 118 R CA -0.068 56.014 56.100 -0.030 0.000 1.099 118 R CB -0.090 30.212 30.300 0.003 0.000 0.965 118 R HN 0.504 nan 8.270 nan 0.000 0.428 119 R N -1.399 119.028 120.500 -0.122 0.000 3.653 119 R HA -0.134 4.210 4.340 0.007 0.000 0.485 119 R C -0.389 175.761 176.300 -0.251 0.000 0.840 119 R CA 1.009 56.985 56.100 -0.207 0.000 1.409 119 R CB -1.864 28.353 30.300 -0.137 0.000 2.089 119 R HN 0.516 nan 8.270 nan 0.000 0.482 120 V N 1.171 120.977 119.914 -0.180 0.000 2.614 120 V HA 0.083 4.207 4.120 0.007 0.000 0.291 120 V C 0.582 176.628 176.094 -0.079 0.000 1.049 120 V CA 0.173 62.366 62.300 -0.178 0.000 1.038 120 V CB 0.508 32.162 31.823 -0.282 0.000 0.980 120 V HN 0.108 nan 8.190 nan 0.000 0.481 121 W N 6.074 127.381 121.300 0.013 0.000 2.311 121 W HA 0.561 5.226 4.660 0.007 0.000 0.310 121 W C -0.123 176.558 176.519 0.270 0.000 1.274 121 W CA -0.277 57.112 57.345 0.074 0.000 1.215 121 W CB 0.721 30.153 29.460 -0.046 0.000 1.227 121 W HN 0.574 nan 8.180 nan 0.000 0.523 122 F N 1.537 121.637 119.950 0.250 0.000 2.613 122 F HA 0.944 5.474 4.527 0.006 0.000 0.310 122 F C -0.779 174.983 175.800 -0.063 0.000 1.085 122 F CA -2.032 56.020 58.000 0.088 0.000 0.945 122 F CB 1.017 39.944 39.000 -0.122 0.000 1.298 122 F HN 0.361 nan 8.300 nan 0.000 0.455 123 A N 2.208 124.972 122.820 -0.093 0.000 2.587 123 A HA 0.789 5.113 4.320 0.007 0.000 0.293 123 A C -1.770 175.836 177.584 0.036 0.000 1.087 123 A CA -0.774 51.125 52.037 -0.230 0.000 0.692 123 A CB 2.108 20.553 19.000 -0.926 0.000 1.291 123 A HN 1.012 nan 8.150 nan 0.000 0.407 124 Q N 0.992 120.849 119.800 0.096 0.000 2.331 124 Q HA 0.628 4.972 4.340 0.007 0.000 0.272 124 Q C -1.298 174.780 176.000 0.129 0.000 1.062 124 Q CA -0.623 55.234 55.803 0.090 0.000 0.806 124 Q CB 2.273 31.072 28.738 0.102 0.000 1.312 124 Q HN 0.915 nan 8.270 nan 0.000 0.431 125 E N 0.590 120.839 120.200 0.081 0.000 2.392 125 E HA 0.746 5.100 4.350 0.007 0.000 0.269 125 E C -0.827 175.810 176.600 0.061 0.000 0.924 125 E CA -1.019 55.443 56.400 0.103 0.000 0.784 125 E CB 2.498 32.280 29.700 0.136 0.000 1.292 125 E HN 0.536 nan 8.360 nan 0.000 0.447 126 V N -1.627 118.331 119.914 0.072 0.000 3.130 126 V HA 0.412 4.536 4.120 0.007 0.000 0.310 126 V C -0.499 175.620 176.094 0.041 0.000 1.158 126 V CA -0.749 61.578 62.300 0.045 0.000 1.029 126 V CB 1.911 33.774 31.823 0.066 0.000 1.057 126 V HN 0.751 nan 8.190 nan 0.000 0.436 127 D N 1.195 121.604 120.400 0.014 0.000 2.327 127 D HA 0.288 4.932 4.640 0.007 0.000 0.205 127 D C 1.202 177.525 176.300 0.039 0.000 0.989 127 D CA 1.645 55.657 54.000 0.021 0.000 0.873 127 D CB 1.190 41.987 40.800 -0.005 0.000 0.955 127 D HN 0.870 nan 8.370 nan 0.000 0.515 128 G N -0.904 107.921 108.800 0.042 0.000 2.449 128 G HA2 0.320 4.284 3.960 0.007 0.000 0.192 128 G HA3 0.320 4.284 3.960 0.007 0.000 0.192 128 G C -0.766 174.232 174.900 0.163 0.000 1.776 128 G CA -0.048 45.102 45.100 0.084 0.000 0.699 128 G HN 0.210 nan 8.290 nan 0.000 0.745 129 Y N -1.048 119.272 120.300 0.033 0.000 2.592 129 Y HA 0.693 5.247 4.550 0.006 0.000 0.334 129 Y C -1.401 174.519 175.900 0.033 0.000 1.136 129 Y CA -2.243 55.871 58.100 0.023 0.000 1.042 129 Y CB 1.135 39.590 38.460 -0.007 0.000 1.325 129 Y HN 0.539 nan 8.280 nan 0.000 0.457 130 C N 5.359 124.698 119.300 0.066 0.000 2.609 130 C HA 0.796 5.260 4.460 0.007 0.000 0.313 130 C C -1.695 173.350 174.990 0.091 0.000 1.175 130 C CA -0.736 58.243 59.018 -0.064 0.000 1.434 130 C CB 0.844 28.595 27.740 0.018 0.000 2.005 130 C HN 1.037 nan 8.230 nan 0.000 0.471 131 L N 5.689 126.924 121.223 0.020 0.000 2.287 131 L HA 0.856 5.200 4.340 0.007 0.000 0.287 131 L C 0.063 176.939 176.870 0.011 0.000 1.022 131 L CA 0.258 55.143 54.840 0.075 0.000 0.814 131 L CB 1.132 43.264 42.059 0.122 0.000 1.217 131 L HN 0.992 nan 8.230 nan 0.000 0.420 132 A N 3.181 126.086 122.820 0.142 0.000 2.413 132 A HA 0.862 5.186 4.320 0.007 0.000 0.307 132 A C -0.701 176.975 177.584 0.155 0.000 1.087 132 A CA -0.597 51.539 52.037 0.166 0.000 0.750 132 A CB 1.388 20.576 19.000 0.314 0.000 1.296 132 A HN 0.655 nan 8.150 nan 0.000 0.423 133 S N -0.060 115.672 115.700 0.053 0.000 2.508 133 S HA 0.599 5.073 4.470 0.007 0.000 0.284 133 S C -0.583 173.940 174.600 -0.130 0.000 1.192 133 S CA -0.454 57.689 58.200 -0.095 0.000 1.070 133 S CB 1.283 64.379 63.200 -0.173 0.000 1.004 133 S HN 0.636 nan 8.310 nan 0.000 0.493 134 V N 4.377 124.163 119.914 -0.213 0.000 2.483 134 V HA 0.500 4.624 4.120 0.007 0.000 0.297 134 V C -0.966 174.991 176.094 -0.228 0.000 1.027 134 V CA -0.657 61.422 62.300 -0.368 0.000 0.855 134 V CB 1.297 32.732 31.823 -0.647 0.000 0.995 134 V HN 0.668 nan 8.190 nan 0.000 0.424 135 L N 5.239 126.363 121.223 -0.167 0.000 2.346 135 L HA 0.795 5.139 4.340 0.007 0.000 0.274 135 L C -0.498 176.359 176.870 -0.022 0.000 1.007 135 L CA -0.600 54.202 54.840 -0.063 0.000 0.818 135 L CB 2.197 44.235 42.059 -0.034 0.000 1.284 135 L HN 0.371 nan 8.230 nan 0.000 0.424 136 V N 1.501 121.439 119.914 0.040 0.000 2.531 136 V HA 0.899 5.023 4.120 0.007 0.000 0.301 136 V C -0.520 175.618 176.094 0.073 0.000 1.034 136 V CA -0.567 61.785 62.300 0.087 0.000 0.865 136 V CB 1.681 33.613 31.823 0.181 0.000 0.995 136 V HN 0.839 nan 8.190 nan 0.000 0.424 137 A N 6.346 129.197 122.820 0.052 0.000 2.402 137 A HA 0.902 5.226 4.320 0.007 0.000 0.291 137 A C -3.019 174.562 177.584 -0.005 0.000 1.051 137 A CA -1.551 50.493 52.037 0.013 0.000 0.716 137 A CB 1.673 20.679 19.000 0.010 0.000 1.223 137 A HN 0.600 nan 8.150 nan 0.000 0.425 138 P HA 0.272 nan 4.420 nan 0.000 0.269 138 P C 0.794 178.048 177.300 -0.076 0.000 1.215 138 P CA 0.396 63.377 63.100 -0.197 0.000 0.780 138 P CB 0.722 32.065 31.700 -0.594 0.000 0.898 139 G N 1.698 110.469 108.800 -0.049 0.000 2.554 139 G HA2 0.110 4.074 3.960 0.007 0.000 0.238 139 G HA3 0.110 4.074 3.960 0.007 0.000 0.238 139 G C -0.529 174.442 174.900 0.117 0.000 1.259 139 G CA -0.358 44.770 45.100 0.047 0.000 0.843 139 G HN 0.394 nan 8.290 nan 0.000 0.582 140 F N 1.330 121.311 119.950 0.051 0.000 2.563 140 F HA 0.297 4.827 4.527 0.005 0.000 0.363 140 F C 0.303 176.169 175.800 0.109 0.000 1.123 140 F CA 0.381 58.442 58.000 0.101 0.000 1.307 140 F CB 0.865 39.924 39.000 0.099 0.000 1.115 140 F HN 0.377 nan 8.300 nan 0.000 0.592 141 D N 5.163 125.217 120.400 -0.577 0.000 2.931 141 D HA 0.041 4.685 4.640 0.007 0.000 0.215 141 D C 0.169 176.139 176.300 -0.550 0.000 1.297 141 D CA -0.485 53.318 54.000 -0.330 0.000 0.892 141 D CB 0.835 41.587 40.800 -0.080 0.000 1.642 141 D HN 0.436 nan 8.370 nan 0.000 0.560 142 F N 3.047 122.715 119.950 -0.470 0.000 2.236 142 F HA -0.088 4.443 4.527 0.007 0.000 0.302 142 F C 2.038 177.780 175.800 -0.098 0.000 1.073 142 F CA 1.341 59.181 58.000 -0.266 0.000 1.336 142 F CB 0.175 39.147 39.000 -0.047 0.000 1.040 142 F HN 0.376 nan 8.300 nan 0.000 0.507 143 K N -0.215 120.189 120.400 0.006 0.000 2.442 143 K HA -0.140 4.184 4.320 0.007 0.000 0.198 143 K C 1.007 177.551 176.600 -0.094 0.000 1.044 143 K CA 1.301 57.571 56.287 -0.029 0.000 0.948 143 K CB -0.125 32.384 32.500 0.014 0.000 0.762 143 K HN 0.227 nan 8.250 nan 0.000 0.472 144 D N -0.842 119.476 120.400 -0.136 0.000 2.369 144 D HA -0.004 4.640 4.640 0.007 0.000 0.211 144 D C -0.364 175.861 176.300 -0.125 0.000 1.077 144 D CA 0.054 53.975 54.000 -0.131 0.000 0.842 144 D CB 0.168 40.940 40.800 -0.048 0.000 0.947 144 D HN 0.049 nan 8.370 nan 0.000 0.509 145 F N 1.659 121.400 119.950 -0.348 0.000 2.404 145 F HA 0.404 4.935 4.527 0.008 0.000 0.339 145 F C -0.318 175.333 175.800 -0.248 0.000 1.105 145 F CA -0.501 57.330 58.000 -0.282 0.000 1.087 145 F CB 1.190 39.969 39.000 -0.368 0.000 1.143 145 F HN -0.381 nan 8.300 nan 0.000 0.491 146 S N 6.508 121.665 115.700 -0.904 0.000 2.557 146 S HA 0.502 4.976 4.470 0.007 0.000 0.291 146 S C -1.394 172.738 174.600 -0.780 0.000 1.116 146 S CA -0.613 57.208 58.200 -0.633 0.000 0.992 146 S CB 1.626 64.651 63.200 -0.291 0.000 1.028 146 S HN 0.703 nan 8.310 nan 0.000 0.484 147 L N 3.474 124.425 121.223 -0.453 0.000 2.276 147 L HA 0.698 5.042 4.340 0.007 0.000 0.286 147 L C 0.620 177.544 176.870 0.090 0.000 1.061 147 L CA 0.122 54.887 54.840 -0.125 0.000 0.807 147 L CB 0.411 42.500 42.059 0.049 0.000 1.177 147 L HN 0.774 nan 8.230 nan 0.000 0.429 148 G N 4.156 113.056 108.800 0.167 0.000 2.441 148 G HA2 0.253 4.217 3.960 0.007 0.000 0.243 148 G HA3 0.253 4.217 3.960 0.007 0.000 0.243 148 G C -0.656 174.187 174.900 -0.094 0.000 1.281 148 G CA -0.532 44.496 45.100 -0.121 0.000 0.854 148 G HN 0.680 nan 8.290 nan 0.000 0.560 149 K N 1.851 122.149 120.400 -0.170 0.000 2.274 149 K HA 0.238 4.562 4.320 0.007 0.000 0.262 149 K C 1.118 177.640 176.600 -0.129 0.000 0.961 149 K CA -0.760 55.467 56.287 -0.101 0.000 0.833 149 K CB 2.526 34.980 32.500 -0.078 0.000 1.102 149 K HN 0.567 nan 8.250 nan 0.000 0.436 150 R N 2.119 122.574 120.500 -0.075 0.000 2.159 150 R HA -0.323 4.021 4.340 0.007 0.000 0.249 150 R C 1.821 178.062 176.300 -0.099 0.000 1.136 150 R CA 2.488 58.545 56.100 -0.071 0.000 0.951 150 R CB 0.052 30.332 30.300 -0.033 0.000 0.876 150 R HN 0.760 nan 8.270 nan 0.000 0.440 151 E N -0.198 119.950 120.200 -0.086 0.000 2.047 151 E HA -0.189 4.165 4.350 0.007 0.000 0.191 151 E C 1.684 178.213 176.600 -0.118 0.000 0.987 151 E CA 1.564 57.913 56.400 -0.086 0.000 0.799 151 E CB 0.081 29.743 29.700 -0.064 0.000 0.752 151 E HN 0.501 nan 8.360 nan 0.000 0.449 152 E N 0.547 120.665 120.200 -0.138 0.000 2.106 152 E HA -0.181 4.173 4.350 0.007 0.000 0.192 152 E C 2.358 178.809 176.600 -0.247 0.000 0.984 152 E CA 0.913 57.211 56.400 -0.171 0.000 0.806 152 E CB -0.146 29.463 29.700 -0.152 0.000 0.750 152 E HN 0.356 nan 8.360 nan 0.000 0.458 153 L N 0.670 121.715 121.223 -0.296 0.000 2.093 153 L HA -0.138 4.206 4.340 0.007 0.000 0.208 153 L C 2.492 179.238 176.870 -0.208 0.000 1.085 153 L CA 0.842 55.479 54.840 -0.338 0.000 0.755 153 L CB -0.238 41.557 42.059 -0.439 0.000 0.904 153 L HN 0.111 nan 8.230 nan 0.000 0.435 154 I N -0.415 120.060 120.570 -0.159 0.000 2.439 154 I HA -0.258 3.916 4.170 0.007 0.000 0.251 154 I C 2.684 178.726 176.117 -0.126 0.000 1.139 154 I CA 0.964 62.200 61.300 -0.107 0.000 1.438 154 I CB -0.234 37.718 38.000 -0.081 0.000 1.085 154 I HN 0.212 nan 8.210 nan 0.000 0.427 155 K N 0.958 121.267 120.400 -0.153 0.000 2.097 155 K HA -0.251 4.073 4.320 0.007 0.000 0.206 155 K C 1.965 178.436 176.600 -0.215 0.000 1.049 155 K CA 1.733 57.927 56.287 -0.155 0.000 0.933 155 K CB 0.016 32.429 32.500 -0.144 0.000 0.717 155 K HN 0.360 nan 8.250 nan 0.000 0.442 156 E N -1.047 118.948 120.200 -0.341 0.000 2.060 156 E HA -0.094 4.260 4.350 0.007 0.000 0.189 156 E C -0.168 175.996 176.600 -0.727 0.000 0.974 156 E CA 0.670 56.697 56.400 -0.622 0.000 0.808 156 E CB 0.299 29.478 29.700 -0.868 0.000 0.768 156 E HN 0.235 nan 8.360 nan 0.000 0.453 157 Y N -0.102 120.142 120.300 -0.094 0.000 2.495 157 Y HA 0.261 4.815 4.550 0.007 0.000 0.362 157 Y C -2.007 173.830 175.900 -0.104 0.000 0.956 157 Y CA -2.259 55.803 58.100 -0.064 0.000 1.127 157 Y CB 0.990 39.464 38.460 0.023 0.000 1.173 157 Y HN 0.117 nan 8.280 nan 0.000 0.639 158 P HA -0.254 nan 4.420 nan 0.000 0.218 158 P C 1.206 178.456 177.300 -0.085 0.000 1.148 158 P CA 1.507 64.573 63.100 -0.057 0.000 0.822 158 P CB 0.394 32.053 31.700 -0.067 0.000 0.784 159 Q N -0.787 118.915 119.800 -0.163 0.000 2.541 159 Q HA -0.155 4.189 4.340 0.007 0.000 0.215 159 Q C 0.414 176.201 176.000 -0.354 0.000 0.977 159 Q CA 1.341 56.976 55.803 -0.280 0.000 0.934 159 Q CB -0.917 27.597 28.738 -0.372 0.000 0.988 159 Q HN 0.451 nan 8.270 nan 0.000 0.521 160 H N -0.037 119.028 119.070 -0.009 0.000 2.567 160 H HA 0.295 4.855 4.556 0.007 0.000 0.267 160 H C 1.222 176.511 175.328 -0.064 0.000 1.148 160 H CA -0.228 55.787 56.048 -0.055 0.000 1.031 160 H CB 0.375 30.111 29.762 -0.043 0.000 1.691 160 H HN 0.267 nan 8.280 nan 0.000 0.588 161 R N 1.022 121.536 120.500 0.024 0.000 2.113 161 R HA -0.171 4.173 4.340 0.007 0.000 0.244 161 R C 0.938 177.239 176.300 0.001 0.000 1.142 161 R CA 2.114 58.213 56.100 -0.001 0.000 0.953 161 R CB 0.231 30.518 30.300 -0.020 0.000 0.860 161 R HN 0.153 nan 8.270 nan 0.000 0.438 162 D N -0.288 120.107 120.400 -0.009 0.000 2.106 162 D HA -0.177 4.467 4.640 0.007 0.000 0.191 162 D C 1.814 178.103 176.300 -0.018 0.000 0.997 162 D CA 1.410 55.398 54.000 -0.019 0.000 0.834 162 D CB -0.498 40.282 40.800 -0.034 0.000 0.956 162 D HN 0.153 nan 8.370 nan 0.000 0.448 163 V N 0.832 120.726 119.914 -0.033 0.000 2.453 163 V HA -0.151 3.973 4.120 0.007 0.000 0.247 163 V C 2.253 178.434 176.094 0.145 0.000 1.048 163 V CA 0.938 63.218 62.300 -0.032 0.000 1.049 163 V CB -0.239 31.503 31.823 -0.135 0.000 0.672 163 V HN 0.152 nan 8.190 nan 0.000 0.457 164 I N -0.783 119.858 120.570 0.118 0.000 2.286 164 I HA -0.233 3.941 4.170 0.007 0.000 0.248 164 I C 2.573 178.761 176.117 0.119 0.000 1.115 164 I CA 1.267 62.645 61.300 0.131 0.000 1.392 164 I CB -0.463 37.492 38.000 -0.075 0.000 1.065 164 I HN 0.278 nan 8.210 nan 0.000 0.418 165 M N 0.313 119.945 119.600 0.054 0.000 2.065 165 M HA -0.223 4.261 4.480 0.007 0.000 0.259 165 M C 2.459 178.785 176.300 0.043 0.000 1.069 165 M CA 1.756 57.076 55.300 0.034 0.000 1.110 165 M CB -1.347 31.261 32.600 0.013 0.000 1.328 165 M HN 0.177 nan 8.290 nan 0.000 0.405 166 R N -0.451 120.069 120.500 0.033 0.000 2.120 166 R HA -0.120 4.224 4.340 0.007 0.000 0.234 166 R C 0.627 176.944 176.300 0.028 0.000 1.123 166 R CA 1.360 57.472 56.100 0.019 0.000 0.975 166 R CB 0.022 30.316 30.300 -0.011 0.000 0.866 166 R HN 0.446 nan 8.270 nan 0.000 0.446 167 C N 0.977 120.312 119.300 0.059 0.000 2.513 167 C HA 0.386 4.850 4.460 0.007 0.000 0.281 167 C C -0.154 174.914 174.990 0.129 0.000 1.501 167 C CA -0.712 58.322 59.018 0.026 0.000 1.749 167 C CB -0.684 26.913 27.740 -0.239 0.000 2.955 167 C HN 0.494 nan 8.230 nan 0.000 0.532 168 T N -2.012 112.613 114.554 0.117 0.000 2.816 168 T HA 0.691 5.045 4.350 0.007 0.000 0.299 168 T C -0.562 174.175 174.700 0.062 0.000 1.230 168 T CA -0.280 61.883 62.100 0.105 0.000 1.007 168 T CB 1.642 70.568 68.868 0.097 0.000 1.289 168 T HN 0.287 nan 8.240 nan 0.000 0.508 169 S N 0.790 116.519 115.700 0.049 0.000 2.475 169 S HA 0.660 5.134 4.470 0.007 0.000 0.298 169 S C 0.505 175.119 174.600 0.022 0.000 1.119 169 S CA -0.285 57.936 58.200 0.034 0.000 1.085 169 S CB 1.159 64.379 63.200 0.033 0.000 1.028 169 S HN 1.433 nan 8.310 nan 0.000 0.489 170 S N 0.000 115.710 115.700 0.017 0.000 2.498 170 S HA 0.000 4.474 4.470 0.007 0.000 0.327 170 S CA 0.000 58.206 58.200 0.010 0.000 1.107 170 S CB 0.000 63.206 63.200 0.009 0.000 0.593 170 S HN 0.000 nan 8.310 nan 0.000 0.517