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 3le0_1_A DATA FIRST_RESID 44 DATA SEQUENCE VETENIARGK QASQSSTAYG GAATRAVDGN VDSDYGHHSV THTNFEDNAW DATA SEQUENCE WQVDLGKTEN VGKVKLYNRG DGNVANRLSN FDVVLLNEAK QEVARQHFDS DATA SEQUENCE LNGKAELEVF FTAKDARYVK VELKTKNTPL SLAEVEVFRS AT 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 44 V HA 0.000 nan 4.120 nan 0.000 0.244 44 V C 0.000 176.141 176.094 0.079 0.000 1.182 44 V CA 0.000 62.368 62.300 0.114 0.000 1.235 44 V CB 0.000 31.924 31.823 0.168 0.000 1.184 45 E N 1.144 121.420 120.200 0.127 0.000 2.410 45 E HA 0.361 4.710 4.350 -0.002 0.000 0.255 45 E C 0.962 177.648 176.600 0.144 0.000 1.194 45 E CA 0.386 56.861 56.400 0.126 0.000 0.955 45 E CB 1.046 30.834 29.700 0.147 0.000 0.988 45 E HN 1.044 nan 8.360 nan 0.000 0.461 46 T N -2.309 112.323 114.554 0.130 0.000 3.044 46 T HA -0.003 4.345 4.350 -0.002 0.000 0.250 46 T C 0.626 175.511 174.700 0.308 0.000 1.081 46 T CA -0.157 62.018 62.100 0.126 0.000 1.040 46 T CB 0.182 69.086 68.868 0.060 0.000 0.962 46 T HN 0.379 nan 8.240 nan 0.000 0.506 47 E N 2.626 122.987 120.200 0.269 0.000 2.299 47 E HA 0.080 4.429 4.350 -0.002 0.000 0.272 47 E C -0.530 176.182 176.600 0.187 0.000 1.043 47 E CA -0.447 56.073 56.400 0.201 0.000 0.895 47 E CB 0.282 30.046 29.700 0.107 0.000 1.011 47 E HN 0.251 nan 8.360 nan 0.000 0.432 48 N N 5.338 124.078 118.700 0.066 0.000 2.415 48 N HA 0.002 4.741 4.740 -0.002 0.000 0.250 48 N C 0.768 176.168 175.510 -0.184 0.000 1.127 48 N CA -0.120 52.757 53.050 -0.287 0.000 0.945 48 N CB 0.203 38.564 38.487 -0.211 0.000 1.196 48 N HN 0.618 nan 8.380 nan 0.000 0.499 49 I N 0.616 121.063 120.570 -0.204 0.000 3.291 49 I HA 0.146 4.315 4.170 -0.002 0.000 0.279 49 I C 1.375 177.435 176.117 -0.095 0.000 1.294 49 I CA 0.358 61.594 61.300 -0.106 0.000 1.428 49 I CB -0.036 37.920 38.000 -0.072 0.000 1.070 49 I HN 0.365 nan 8.210 nan 0.000 0.478 50 A N 1.591 124.340 122.820 -0.118 0.000 2.067 50 A HA 0.021 4.340 4.320 -0.002 0.000 0.217 50 A C 1.560 179.142 177.584 -0.004 0.000 1.156 50 A CA 0.110 52.126 52.037 -0.035 0.000 0.683 50 A CB -0.354 18.651 19.000 0.008 0.000 0.808 50 A HN 0.462 nan 8.150 nan 0.000 0.455 51 R N 0.357 120.838 120.500 -0.033 0.000 2.486 51 R HA 0.286 4.625 4.340 -0.002 0.000 0.303 51 R C 1.113 177.413 176.300 -0.001 0.000 0.958 51 R CA 1.022 57.114 56.100 -0.013 0.000 1.077 51 R CB -0.855 29.430 30.300 -0.025 0.000 0.921 51 R HN 0.952 nan 8.270 nan 0.000 0.406 52 G N 2.780 111.590 108.800 0.016 0.000 2.162 52 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.260 52 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.260 52 G C -0.124 174.782 174.900 0.010 0.000 0.976 52 G CA 0.408 45.516 45.100 0.013 0.000 0.655 52 G HN 0.555 nan 8.290 nan 0.000 0.533 53 K N 0.233 120.641 120.400 0.013 0.000 2.102 53 K HA 0.344 4.663 4.320 -0.002 0.000 0.244 53 K C 0.719 177.319 176.600 -0.000 0.000 1.021 53 K CA -0.588 55.695 56.287 -0.006 0.000 0.913 53 K CB 0.422 32.908 32.500 -0.022 0.000 1.062 53 K HN 0.442 nan 8.250 nan 0.000 0.485 54 Q N 0.470 120.257 119.800 -0.022 0.000 2.286 54 Q HA 0.291 4.630 4.340 -0.002 0.000 0.267 54 Q C -1.094 174.873 176.000 -0.055 0.000 1.028 54 Q CA -0.190 55.601 55.803 -0.020 0.000 0.901 54 Q CB 0.653 29.382 28.738 -0.014 0.000 1.183 54 Q HN 0.575 nan 8.270 nan 0.000 0.392 55 A N 3.237 126.023 122.820 -0.056 0.000 2.356 55 A HA 0.817 5.136 4.320 -0.002 0.000 0.323 55 A C -1.000 176.482 177.584 -0.169 0.000 1.119 55 A CA -0.289 51.632 52.037 -0.194 0.000 0.790 55 A CB 1.779 20.773 19.000 -0.010 0.000 1.273 55 A HN 0.828 nan 8.150 nan 0.000 0.452 56 S N 0.230 115.741 115.700 -0.316 0.000 2.596 56 S HA 0.785 5.254 4.470 -0.002 0.000 0.270 56 S C -1.062 173.400 174.600 -0.230 0.000 1.155 56 S CA -0.551 57.568 58.200 -0.135 0.000 0.827 56 S CB 1.527 64.750 63.200 0.039 0.000 1.130 56 S HN 1.409 nan 8.310 nan 0.000 0.467 57 Q N -0.276 119.328 119.800 -0.328 0.000 2.590 57 Q HA 0.553 4.892 4.340 -0.002 0.000 0.295 57 Q C 0.282 175.579 176.000 -1.172 0.000 0.973 57 Q CA -0.546 54.830 55.803 -0.712 0.000 0.768 57 Q CB 0.924 29.556 28.738 -0.177 0.000 1.479 57 Q HN 0.752 nan 8.270 nan 0.000 0.419 58 S N 0.260 114.996 115.700 -1.607 0.000 2.383 58 S HA -0.055 4.414 4.470 -0.002 0.000 0.229 58 S C 0.762 175.084 174.600 -0.462 0.000 1.030 58 S CA 1.151 58.621 58.200 -1.216 0.000 1.002 58 S CB -0.501 62.062 63.200 -1.062 0.000 0.829 58 S HN 0.927 nan 8.310 nan 0.000 0.467 59 S N -1.592 113.912 115.700 -0.327 0.000 2.636 59 S HA 0.606 5.075 4.470 -0.002 0.000 0.266 59 S C -1.272 173.274 174.600 -0.089 0.000 1.147 59 S CA -0.966 57.144 58.200 -0.151 0.000 0.815 59 S CB 1.511 64.658 63.200 -0.088 0.000 1.119 59 S HN 0.127 nan 8.310 nan 0.000 0.470 60 T N 0.930 115.462 114.554 -0.037 0.000 2.841 60 T HA 0.863 5.212 4.350 -0.002 0.000 0.285 60 T C -0.485 174.219 174.700 0.007 0.000 0.991 60 T CA -0.295 61.814 62.100 0.015 0.000 0.966 60 T CB 1.350 70.229 68.868 0.019 0.000 0.962 60 T HN 1.220 nan 8.240 nan 0.000 0.438 61 A N 1.758 124.603 122.820 0.042 0.000 2.469 61 A HA 0.743 5.062 4.320 -0.002 0.000 0.299 61 A C -0.712 176.839 177.584 -0.056 0.000 1.098 61 A CA -0.881 51.085 52.037 -0.119 0.000 0.737 61 A CB 0.459 19.330 19.000 -0.215 0.000 1.312 61 A HN 0.951 nan 8.150 nan 0.000 0.414 62 Y N -0.180 120.074 120.300 -0.077 0.000 3.721 62 Y HA -0.254 4.298 4.550 0.003 0.000 0.218 62 Y C 1.662 177.643 175.900 0.136 0.000 1.188 62 Y CA 1.523 59.608 58.100 -0.024 0.000 1.607 62 Y CB -1.495 36.837 38.460 -0.214 0.000 1.496 62 Y HN 2.309 nan 8.280 nan 0.000 0.626 63 G N -0.795 108.108 108.800 0.171 0.000 2.168 63 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.257 63 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.257 63 G C 0.760 175.768 174.900 0.180 0.000 0.997 63 G CA 0.346 45.530 45.100 0.141 0.000 0.708 63 G HN 1.409 nan 8.290 nan 0.000 0.520 64 G N 0.295 109.267 108.800 0.287 0.000 3.316 64 G HA2 0.631 4.590 3.960 -0.002 0.000 0.255 64 G HA3 0.631 4.590 3.960 -0.002 0.000 0.255 64 G C 0.777 175.794 174.900 0.196 0.000 0.880 64 G CA 0.904 46.201 45.100 0.328 0.000 1.956 64 G HN 1.633 nan 8.290 nan 0.000 0.634 65 A N 0.764 123.657 122.820 0.122 0.000 2.565 65 A HA 0.453 4.772 4.320 -0.002 0.000 0.237 65 A C 1.905 179.579 177.584 0.151 0.000 1.053 65 A CA 0.544 52.643 52.037 0.105 0.000 0.755 65 A CB 0.359 19.399 19.000 0.066 0.000 0.980 65 A HN 1.290 nan 8.150 nan 0.000 0.506 66 A N 2.497 125.428 122.820 0.185 0.000 1.948 66 A HA -0.165 4.154 4.320 -0.002 0.000 0.220 66 A C 2.196 180.029 177.584 0.414 0.000 1.177 66 A CA 2.593 54.846 52.037 0.360 0.000 0.636 66 A CB -1.431 17.689 19.000 0.200 0.000 0.815 66 A HN 1.572 nan 8.150 nan 0.000 0.449 67 T N -2.354 112.331 114.554 0.219 0.000 3.025 67 T HA -0.103 4.246 4.350 -0.002 0.000 0.270 67 T C 1.663 176.449 174.700 0.143 0.000 1.126 67 T CA 1.162 63.369 62.100 0.179 0.000 1.105 67 T CB -0.408 68.516 68.868 0.094 0.000 0.884 67 T HN 0.580 nan 8.240 nan 0.000 0.522 68 R N 0.936 121.506 120.500 0.116 0.000 2.189 68 R HA 0.214 4.553 4.340 -0.002 0.000 0.223 68 R C 2.598 178.897 176.300 -0.001 0.000 1.092 68 R CA 1.001 57.125 56.100 0.040 0.000 0.989 68 R CB -0.374 29.933 30.300 0.011 0.000 0.876 68 R HN 0.528 nan 8.270 nan 0.000 0.457 69 A N 0.622 123.449 122.820 0.012 0.000 2.208 69 A HA 0.010 4.329 4.320 -0.002 0.000 0.209 69 A C 1.513 179.086 177.584 -0.018 0.000 1.161 69 A CA 0.679 52.626 52.037 -0.150 0.000 0.782 69 A CB 0.275 18.887 19.000 -0.647 0.000 0.816 69 A HN 0.204 nan 8.150 nan 0.000 0.477 70 V N -2.748 117.231 119.914 0.107 0.000 2.991 70 V HA 0.202 4.321 4.120 -0.002 0.000 0.355 70 V C 0.327 176.446 176.094 0.041 0.000 1.384 70 V CA 0.371 62.732 62.300 0.101 0.000 1.171 70 V CB 0.018 31.957 31.823 0.194 0.000 1.190 70 V HN 0.389 nan 8.190 nan 0.000 0.540 71 D N 0.810 121.216 120.400 0.011 0.000 2.339 71 D HA 0.223 4.862 4.640 -0.002 0.000 0.217 71 D C 1.590 177.875 176.300 -0.026 0.000 1.050 71 D CA 0.555 54.553 54.000 -0.003 0.000 0.856 71 D CB 0.249 41.048 40.800 -0.003 0.000 0.922 71 D HN 0.992 nan 8.370 nan 0.000 0.518 72 G N 0.524 109.297 108.800 -0.045 0.000 2.147 72 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.244 72 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.244 72 G C -0.149 174.702 174.900 -0.082 0.000 1.005 72 G CA 0.069 45.134 45.100 -0.058 0.000 0.713 72 G HN 0.605 nan 8.290 nan 0.000 0.515 73 N N -0.324 118.312 118.700 -0.106 0.000 2.540 73 N HA 0.420 5.159 4.740 -0.002 0.000 0.275 73 N C 1.050 176.452 175.510 -0.179 0.000 1.053 73 N CA 0.033 53.014 53.050 -0.114 0.000 0.876 73 N CB 1.683 40.130 38.487 -0.067 0.000 1.284 73 N HN 0.598 nan 8.380 nan 0.000 0.518 74 V N -0.405 119.353 119.914 -0.260 0.000 3.573 74 V HA 0.177 4.296 4.120 -0.002 0.000 0.270 74 V C 0.672 176.658 176.094 -0.181 0.000 1.221 74 V CA -0.080 61.993 62.300 -0.379 0.000 1.163 74 V CB -0.720 30.660 31.823 -0.738 0.000 0.847 74 V HN 0.517 nan 8.190 nan 0.000 0.468 75 D N 2.428 122.769 120.400 -0.099 0.000 2.570 75 D HA -0.063 4.576 4.640 -0.002 0.000 0.243 75 D C 1.383 177.657 176.300 -0.043 0.000 1.171 75 D CA 1.221 55.206 54.000 -0.026 0.000 0.879 75 D CB 1.310 42.136 40.800 0.043 0.000 1.143 75 D HN 0.654 nan 8.370 nan 0.000 0.511 76 S N 2.259 117.935 115.700 -0.039 0.000 2.575 76 S HA -0.037 4.432 4.470 -0.002 0.000 0.215 76 S C 0.466 175.018 174.600 -0.081 0.000 0.966 76 S CA -0.573 57.600 58.200 -0.046 0.000 0.911 76 S CB 0.293 63.483 63.200 -0.015 0.000 0.780 76 S HN 0.425 nan 8.310 nan 0.000 0.514 77 D N 0.952 121.251 120.400 -0.169 0.000 2.316 77 D HA 0.131 4.770 4.640 -0.002 0.000 0.245 77 D C 0.537 176.685 176.300 -0.252 0.000 1.171 77 D CA -0.643 53.179 54.000 -0.297 0.000 0.856 77 D CB 0.502 40.878 40.800 -0.705 0.000 1.090 77 D HN 0.248 nan 8.370 nan 0.000 0.476 78 Y N 3.305 123.484 120.300 -0.201 0.000 2.193 78 Y HA -0.173 4.374 4.550 -0.006 0.000 0.285 78 Y C 2.186 177.992 175.900 -0.158 0.000 1.166 78 Y CA 2.209 60.236 58.100 -0.121 0.000 1.181 78 Y CB 0.071 38.487 38.460 -0.073 0.000 0.976 78 Y HN 0.564 nan 8.280 nan 0.000 0.520 79 G N -1.956 106.746 108.800 -0.163 0.000 2.498 79 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.219 79 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.219 79 G C 0.930 175.587 174.900 -0.404 0.000 1.119 79 G CA 0.896 45.855 45.100 -0.234 0.000 0.766 79 G HN 0.658 nan 8.290 nan 0.000 0.552 80 H N -0.884 117.942 119.070 -0.406 0.000 2.526 80 H HA 0.114 4.669 4.556 -0.001 0.000 0.274 80 H C 0.588 175.730 175.328 -0.310 0.000 0.999 80 H CA -0.245 55.579 56.048 -0.373 0.000 1.157 80 H CB 0.287 29.942 29.762 -0.178 0.000 1.407 80 H HN 0.366 nan 8.280 nan 0.000 0.568 81 H N -0.860 118.132 119.070 -0.130 0.000 2.992 81 H HA -0.152 4.405 4.556 0.002 0.000 0.266 81 H C 0.873 176.099 175.328 -0.171 0.000 1.200 81 H CA 0.902 56.827 56.048 -0.206 0.000 1.135 81 H CB -1.808 27.893 29.762 -0.102 0.000 1.282 81 H HN 0.329 nan 8.280 nan 0.000 0.351 82 S N -0.159 115.492 115.700 -0.081 0.000 2.602 82 S HA 0.408 4.877 4.470 -0.002 0.000 0.240 82 S C 0.248 174.789 174.600 -0.099 0.000 0.992 82 S CA -0.053 58.108 58.200 -0.067 0.000 0.971 82 S CB 0.324 63.496 63.200 -0.046 0.000 0.855 82 S HN 0.183 nan 8.310 nan 0.000 0.481 83 V N 2.473 122.296 119.914 -0.152 0.000 2.604 83 V HA 0.486 4.605 4.120 -0.002 0.000 0.305 83 V C 0.589 176.697 176.094 0.024 0.000 1.043 83 V CA -0.893 61.366 62.300 -0.069 0.000 0.888 83 V CB 1.655 33.494 31.823 0.027 0.000 0.995 83 V HN 0.505 nan 8.190 nan 0.000 0.429 84 T N 0.366 114.949 114.554 0.049 0.000 2.788 84 T HA 0.478 4.827 4.350 -0.002 0.000 0.287 84 T C -0.443 174.420 174.700 0.272 0.000 1.007 84 T CA -0.271 61.910 62.100 0.135 0.000 1.005 84 T CB 1.077 69.962 68.868 0.029 0.000 1.012 84 T HN 0.783 nan 8.240 nan 0.000 0.530 85 H N 0.357 119.531 119.070 0.174 0.000 3.154 85 H HA 0.319 4.874 4.556 -0.002 0.000 0.330 85 H C -0.435 174.928 175.328 0.058 0.000 1.033 85 H CA -0.292 55.826 56.048 0.117 0.000 1.393 85 H CB 1.611 31.503 29.762 0.215 0.000 1.951 85 H HN 1.112 nan 8.280 nan 0.000 0.466 86 T N 1.660 116.299 114.554 0.142 0.000 2.884 86 T HA 0.356 4.705 4.350 -0.002 0.000 0.277 86 T C 0.611 175.409 174.700 0.163 0.000 0.976 86 T CA -0.937 61.212 62.100 0.081 0.000 0.956 86 T CB 0.949 69.778 68.868 -0.065 0.000 1.113 86 T HN 0.418 nan 8.240 nan 0.000 0.554 87 N N -0.023 118.720 118.700 0.071 0.000 2.344 87 N HA 0.128 4.867 4.740 -0.002 0.000 0.236 87 N C -0.598 174.986 175.510 0.124 0.000 1.279 87 N CA -0.179 52.942 53.050 0.118 0.000 0.882 87 N CB -0.347 38.181 38.487 0.069 0.000 1.110 87 N HN 0.572 nan 8.380 nan 0.000 0.436 88 F N 1.081 121.082 119.950 0.086 0.000 2.506 88 F HA 0.044 4.569 4.527 -0.003 0.000 0.369 88 F C 1.316 177.140 175.800 0.040 0.000 1.114 88 F CA 0.267 58.309 58.000 0.071 0.000 1.121 88 F CB -0.055 38.988 39.000 0.072 0.000 1.104 88 F HN 0.433 nan 8.300 nan 0.000 0.564 89 E N 1.195 121.479 120.200 0.140 0.000 2.454 89 E HA 0.361 4.709 4.350 -0.002 0.000 0.279 89 E C -1.833 174.818 176.600 0.084 0.000 1.029 89 E CA -1.232 55.228 56.400 0.101 0.000 0.831 89 E CB 1.265 31.003 29.700 0.062 0.000 1.405 89 E HN 0.123 nan 8.360 nan 0.000 0.463 90 D N 1.073 121.523 120.400 0.084 0.000 2.256 90 D HA 0.205 4.844 4.640 -0.002 0.000 0.250 90 D C -0.336 176.027 176.300 0.106 0.000 1.093 90 D CA -0.005 54.049 54.000 0.090 0.000 0.882 90 D CB 0.419 41.269 40.800 0.084 0.000 1.185 90 D HN 0.495 nan 8.370 nan 0.000 0.437 91 N N 0.085 118.857 118.700 0.120 0.000 2.725 91 N HA -0.182 4.557 4.740 -0.002 0.000 0.251 91 N C -0.422 175.211 175.510 0.205 0.000 1.031 91 N CA 0.731 53.881 53.050 0.166 0.000 0.720 91 N CB -1.385 37.206 38.487 0.173 0.000 0.930 91 N HN 0.568 nan 8.380 nan 0.000 0.543 92 A N 0.243 123.135 122.820 0.119 0.000 2.520 92 A HA 0.341 4.660 4.320 -0.002 0.000 0.235 92 A C 0.734 178.419 177.584 0.169 0.000 1.065 92 A CA 0.377 52.438 52.037 0.041 0.000 0.764 92 A CB 0.304 19.285 19.000 -0.032 0.000 1.002 92 A HN 0.526 nan 8.150 nan 0.000 0.502 93 W N 0.105 121.460 121.300 0.092 0.000 3.118 93 W HA 0.638 5.297 4.660 -0.002 0.000 0.328 93 W C -1.833 174.802 176.519 0.193 0.000 1.239 93 W CA -1.457 55.965 57.345 0.129 0.000 1.176 93 W CB 0.829 30.345 29.460 0.093 0.000 1.433 93 W HN 0.820 nan 8.180 nan 0.000 0.562 94 W N 3.013 124.544 121.300 0.385 0.000 3.032 94 W HA 0.536 5.199 4.660 0.005 0.000 0.335 94 W C -1.606 175.162 176.519 0.415 0.000 1.154 94 W CA -0.705 56.799 57.345 0.265 0.000 1.204 94 W CB 2.257 31.765 29.460 0.081 0.000 1.416 94 W HN 0.586 nan 8.180 nan 0.000 0.521 95 Q N 4.248 123.722 119.800 -0.543 0.000 2.345 95 Q HA 0.634 4.973 4.340 -0.002 0.000 0.275 95 Q C -2.273 173.054 176.000 -1.122 0.000 1.063 95 Q CA -0.858 54.625 55.803 -0.533 0.000 0.819 95 Q CB 2.758 31.449 28.738 -0.078 0.000 1.356 95 Q HN 0.510 nan 8.270 nan 0.000 0.418 96 V N 2.569 122.056 119.914 -0.711 0.000 2.555 96 V HA 0.425 4.544 4.120 -0.002 0.000 0.302 96 V C -1.463 174.561 176.094 -0.117 0.000 1.038 96 V CA -0.478 61.584 62.300 -0.396 0.000 0.887 96 V CB 1.945 33.678 31.823 -0.149 0.000 0.991 96 V HN 0.911 nan 8.190 nan 0.000 0.434 97 D N 4.832 125.170 120.400 -0.103 0.000 2.359 97 D HA 0.284 4.923 4.640 -0.002 0.000 0.230 97 D C 0.933 177.094 176.300 -0.233 0.000 1.118 97 D CA -0.107 53.762 54.000 -0.220 0.000 0.844 97 D CB 1.348 42.090 40.800 -0.098 0.000 1.059 97 D HN 0.536 nan 8.370 nan 0.000 0.493 98 L N 3.165 124.213 121.223 -0.291 0.000 2.465 98 L HA 0.118 4.457 4.340 -0.002 0.000 0.224 98 L C 1.948 178.710 176.870 -0.180 0.000 1.145 98 L CA 0.683 55.409 54.840 -0.191 0.000 0.834 98 L CB -0.316 41.642 42.059 -0.168 0.000 0.944 98 L HN 0.770 nan 8.230 nan 0.000 0.451 99 G N 0.606 109.261 108.800 -0.242 0.000 2.253 99 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.251 99 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.251 99 G C 0.290 175.099 174.900 -0.151 0.000 0.998 99 G CA 0.577 45.575 45.100 -0.171 0.000 0.621 99 G HN 0.506 nan 8.290 nan 0.000 0.524 100 K N -1.170 119.132 120.400 -0.165 0.000 2.615 100 K HA 0.594 4.913 4.320 -0.002 0.000 0.291 100 K C -1.025 175.497 176.600 -0.129 0.000 1.017 100 K CA -0.580 55.634 56.287 -0.123 0.000 0.882 100 K CB 0.468 32.922 32.500 -0.075 0.000 1.522 100 K HN 0.051 nan 8.250 nan 0.000 0.412 101 T N 1.970 116.470 114.554 -0.090 0.000 2.814 101 T HA 0.189 4.538 4.350 -0.002 0.000 0.297 101 T C -0.726 173.941 174.700 -0.054 0.000 0.956 101 T CA -0.237 61.819 62.100 -0.074 0.000 1.123 101 T CB 0.379 69.220 68.868 -0.045 0.000 0.902 101 T HN 0.320 nan 8.240 nan 0.000 0.528 102 E N 2.523 122.690 120.200 -0.054 0.000 2.288 102 E HA 0.213 4.562 4.350 -0.002 0.000 0.268 102 E C -0.367 176.225 176.600 -0.013 0.000 0.885 102 E CA -0.815 55.566 56.400 -0.030 0.000 0.767 102 E CB 1.672 31.350 29.700 -0.036 0.000 1.220 102 E HN 0.453 nan 8.360 nan 0.000 0.427 103 N N 1.982 120.688 118.700 0.010 0.000 2.402 103 N HA 0.091 4.830 4.740 -0.002 0.000 0.259 103 N C -0.949 174.594 175.510 0.054 0.000 1.167 103 N CA 0.032 53.100 53.050 0.031 0.000 0.949 103 N CB 0.530 39.042 38.487 0.042 0.000 1.212 103 N HN 0.111 nan 8.380 nan 0.000 0.493 104 V N 2.694 122.638 119.914 0.049 0.000 2.407 104 V HA 0.361 4.480 4.120 -0.002 0.000 0.278 104 V C 1.328 177.528 176.094 0.177 0.000 1.037 104 V CA -0.314 62.035 62.300 0.082 0.000 0.900 104 V CB 1.503 33.322 31.823 -0.007 0.000 0.983 104 V HN 0.780 nan 8.190 nan 0.000 0.459 105 G N 4.033 112.974 108.800 0.235 0.000 2.781 105 G HA2 0.191 4.150 3.960 -0.002 0.000 0.208 105 G HA3 0.191 4.150 3.960 -0.002 0.000 0.208 105 G C 0.349 175.463 174.900 0.358 0.000 1.099 105 G CA -0.002 45.280 45.100 0.304 0.000 0.776 105 G HN 0.526 nan 8.290 nan 0.000 0.532 106 K N 0.383 120.971 120.400 0.313 0.000 2.535 106 K HA 0.551 4.870 4.320 -0.002 0.000 0.251 106 K C -1.957 174.798 176.600 0.257 0.000 0.942 106 K CA -0.450 55.938 56.287 0.167 0.000 0.798 106 K CB 2.825 35.362 32.500 0.061 0.000 1.267 106 K HN -0.114 nan 8.250 nan 0.000 0.434 107 V N 3.794 123.807 119.914 0.165 0.000 2.487 107 V HA 0.424 4.542 4.120 -0.002 0.000 0.298 107 V C -0.689 175.424 176.094 0.032 0.000 1.028 107 V CA -0.811 61.589 62.300 0.166 0.000 0.860 107 V CB 1.650 33.650 31.823 0.294 0.000 0.991 107 V HN 0.693 nan 8.190 nan 0.000 0.427 108 K N 4.896 125.336 120.400 0.066 0.000 2.323 108 K HA 0.693 5.012 4.320 -0.002 0.000 0.259 108 K C -1.372 175.167 176.600 -0.100 0.000 0.947 108 K CA -0.583 55.669 56.287 -0.059 0.000 0.819 108 K CB 1.308 33.839 32.500 0.053 0.000 1.109 108 K HN 0.609 nan 8.250 nan 0.000 0.429 109 L N 4.754 125.833 121.223 -0.238 0.000 2.309 109 L HA 0.429 4.768 4.340 -0.002 0.000 0.282 109 L C -0.955 175.709 176.870 -0.343 0.000 1.036 109 L CA -1.042 53.669 54.840 -0.215 0.000 0.806 109 L CB 0.985 42.899 42.059 -0.242 0.000 1.220 109 L HN 0.622 nan 8.230 nan 0.000 0.429 110 Y N 1.509 121.708 120.300 -0.169 0.000 2.328 110 Y HA 0.274 4.820 4.550 -0.007 0.000 0.333 110 Y C 0.416 176.215 175.900 -0.169 0.000 0.958 110 Y CA -0.654 57.363 58.100 -0.138 0.000 1.167 110 Y CB 1.401 39.796 38.460 -0.108 0.000 1.151 110 Y HN 0.532 nan 8.280 nan 0.000 0.470 111 N N 2.553 121.226 118.700 -0.044 0.000 2.467 111 N HA 0.124 4.863 4.740 -0.002 0.000 0.262 111 N C -0.194 175.282 175.510 -0.056 0.000 1.234 111 N CA -0.459 52.535 53.050 -0.094 0.000 0.952 111 N CB 0.689 39.114 38.487 -0.103 0.000 1.158 111 N HN 0.670 nan 8.380 nan 0.000 0.463 112 R N 0.344 120.795 120.500 -0.081 0.000 2.623 112 R HA 0.150 4.489 4.340 -0.002 0.000 0.271 112 R C 0.805 177.077 176.300 -0.047 0.000 1.043 112 R CA 0.593 56.661 56.100 -0.053 0.000 1.083 112 R CB 0.064 30.327 30.300 -0.062 0.000 0.974 112 R HN 0.741 nan 8.270 nan 0.000 0.436 113 G N 3.188 111.965 108.800 -0.038 0.000 2.815 113 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.215 113 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.215 113 G C -0.297 174.577 174.900 -0.044 0.000 1.054 113 G CA -0.101 44.976 45.100 -0.038 0.000 0.832 113 G HN 0.804 nan 8.290 nan 0.000 0.557 114 D N -0.338 120.032 120.400 -0.051 0.000 2.294 114 D HA 0.411 5.050 4.640 -0.002 0.000 0.250 114 D C 1.040 177.313 176.300 -0.046 0.000 1.058 114 D CA 0.074 54.041 54.000 -0.055 0.000 0.950 114 D CB 1.415 42.172 40.800 -0.072 0.000 1.158 114 D HN 0.499 nan 8.370 nan 0.000 0.453 115 G N 1.304 110.079 108.800 -0.042 0.000 2.159 115 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.256 115 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.256 115 G C 0.520 175.400 174.900 -0.032 0.000 0.977 115 G CA 0.323 45.399 45.100 -0.041 0.000 0.652 115 G HN 0.862 nan 8.290 nan 0.000 0.531 116 N N -2.312 116.371 118.700 -0.029 0.000 2.735 116 N HA -0.219 4.520 4.740 -0.002 0.000 0.248 116 N C 0.978 176.476 175.510 -0.021 0.000 1.083 116 N CA 1.641 54.679 53.050 -0.021 0.000 0.703 116 N CB -0.854 37.626 38.487 -0.012 0.000 1.005 116 N HN 1.550 nan 8.380 nan 0.000 0.550 117 V N -4.817 115.076 119.914 -0.035 0.000 3.159 117 V HA 0.629 4.748 4.120 -0.002 0.000 0.333 117 V C 1.570 177.626 176.094 -0.063 0.000 1.424 117 V CA 0.362 62.636 62.300 -0.043 0.000 1.125 117 V CB 0.508 32.295 31.823 -0.059 0.000 1.075 117 V HN 0.275 nan 8.190 nan 0.000 0.482 118 A N 2.704 125.493 122.820 -0.051 0.000 1.978 118 A HA -0.250 4.069 4.320 -0.002 0.000 0.220 118 A C 1.977 179.532 177.584 -0.048 0.000 1.170 118 A CA 2.357 54.360 52.037 -0.057 0.000 0.636 118 A CB -1.011 17.965 19.000 -0.041 0.000 0.810 118 A HN 0.936 nan 8.150 nan 0.000 0.448 119 N N -0.653 118.032 118.700 -0.025 0.000 2.513 119 N HA -0.188 4.551 4.740 -0.002 0.000 0.187 119 N C 1.505 177.012 175.510 -0.004 0.000 1.056 119 N CA 1.217 54.266 53.050 -0.001 0.000 0.907 119 N CB -0.370 38.124 38.487 0.011 0.000 0.954 119 N HN 0.540 nan 8.380 nan 0.000 0.445 120 R N -0.697 119.775 120.500 -0.047 0.000 2.148 120 R HA 0.022 4.361 4.340 -0.002 0.000 0.227 120 R C 0.118 176.375 176.300 -0.071 0.000 1.103 120 R CA 0.410 56.468 56.100 -0.071 0.000 0.983 120 R CB -0.201 30.008 30.300 -0.152 0.000 0.874 120 R HN 0.248 nan 8.270 nan 0.000 0.451 121 L N 1.740 122.905 121.223 -0.098 0.000 2.387 121 L HA 0.129 4.468 4.340 -0.002 0.000 0.267 121 L C -0.646 176.281 176.870 0.096 0.000 1.197 121 L CA 0.208 54.951 54.840 -0.161 0.000 1.070 121 L CB 0.153 42.022 42.059 -0.317 0.000 1.349 121 L HN 0.023 nan 8.230 nan 0.000 0.422 122 S N 1.446 117.307 115.700 0.270 0.000 2.570 122 S HA 0.464 4.933 4.470 -0.002 0.000 0.270 122 S C -0.203 174.613 174.600 0.361 0.000 1.149 122 S CA -0.902 57.506 58.200 0.348 0.000 0.837 122 S CB 1.223 64.519 63.200 0.160 0.000 1.124 122 S HN 0.445 nan 8.310 nan 0.000 0.465 123 N N 0.306 119.111 118.700 0.175 0.000 2.671 123 N HA -0.162 4.577 4.740 -0.002 0.000 0.261 123 N C -0.727 174.930 175.510 0.245 0.000 1.053 123 N CA 1.287 54.428 53.050 0.151 0.000 0.732 123 N CB -1.862 36.742 38.487 0.196 0.000 0.887 123 N HN 0.956 nan 8.380 nan 0.000 0.546 124 F N -1.300 118.673 119.950 0.038 0.000 2.626 124 F HA 0.751 5.276 4.527 -0.004 0.000 0.311 124 F C -0.391 175.502 175.800 0.156 0.000 1.088 124 F CA -1.337 56.734 58.000 0.119 0.000 0.949 124 F CB 1.190 40.251 39.000 0.101 0.000 1.322 124 F HN -0.158 nan 8.300 nan 0.000 0.461 125 D N 1.301 121.936 120.400 0.391 0.000 2.198 125 D HA 0.558 5.197 4.640 -0.002 0.000 0.247 125 D C -0.877 175.729 176.300 0.510 0.000 1.010 125 D CA -0.317 53.882 54.000 0.331 0.000 0.880 125 D CB 2.573 43.528 40.800 0.259 0.000 1.209 125 D HN 0.452 nan 8.370 nan 0.000 0.451 126 V N 1.724 121.944 119.914 0.510 0.000 2.417 126 V HA 0.440 4.559 4.120 -0.002 0.000 0.291 126 V C 0.005 176.378 176.094 0.465 0.000 1.024 126 V CA -0.687 61.928 62.300 0.526 0.000 0.861 126 V CB 1.696 33.887 31.823 0.614 0.000 0.985 126 V HN 0.262 nan 8.190 nan 0.000 0.436 127 V N 5.838 125.942 119.914 0.316 0.000 2.656 127 V HA 0.547 4.666 4.120 -0.002 0.000 0.307 127 V C -0.754 175.362 176.094 0.037 0.000 1.051 127 V CA -0.734 61.671 62.300 0.175 0.000 0.893 127 V CB 1.991 33.884 31.823 0.116 0.000 0.999 127 V HN 0.533 nan 8.190 nan 0.000 0.426 128 L N 5.181 126.353 121.223 -0.085 0.000 2.322 128 L HA 0.668 5.007 4.340 -0.002 0.000 0.281 128 L C -0.409 176.426 176.870 -0.058 0.000 1.014 128 L CA -0.093 54.646 54.840 -0.168 0.000 0.815 128 L CB 1.468 43.279 42.059 -0.413 0.000 1.247 128 L HN 0.492 nan 8.230 nan 0.000 0.421 129 L N 2.967 124.193 121.223 0.004 0.000 2.354 129 L HA 0.573 4.912 4.340 -0.002 0.000 0.269 129 L C 0.306 177.234 176.870 0.097 0.000 1.005 129 L CA -0.802 54.062 54.840 0.040 0.000 0.819 129 L CB 1.892 43.965 42.059 0.023 0.000 1.311 129 L HN 0.720 nan 8.230 nan 0.000 0.423 130 N N 0.012 118.752 118.700 0.067 0.000 2.374 130 N HA 0.031 4.770 4.740 -0.002 0.000 0.284 130 N C 0.552 176.154 175.510 0.153 0.000 1.280 130 N CA -0.662 52.429 53.050 0.069 0.000 0.963 130 N CB 1.006 39.510 38.487 0.029 0.000 1.141 130 N HN 0.771 nan 8.380 nan 0.000 0.565 131 E N -0.536 119.724 120.200 0.100 0.000 2.153 131 E HA -0.160 4.189 4.350 -0.002 0.000 0.194 131 E C 1.628 178.316 176.600 0.147 0.000 0.988 131 E CA 1.141 57.625 56.400 0.140 0.000 0.811 131 E CB -0.265 29.464 29.700 0.048 0.000 0.746 131 E HN 0.685 nan 8.360 nan 0.000 0.466 132 A N 0.454 123.314 122.820 0.066 0.000 2.238 132 A HA 0.030 4.349 4.320 -0.002 0.000 0.208 132 A C 0.485 178.052 177.584 -0.028 0.000 1.177 132 A CA 0.618 52.665 52.037 0.017 0.000 0.804 132 A CB -0.259 18.742 19.000 0.002 0.000 0.823 132 A HN 0.300 nan 8.150 nan 0.000 0.482 133 K N -1.075 119.308 120.400 -0.028 0.000 3.230 133 K HA -0.181 4.138 4.320 -0.002 0.000 0.285 133 K C -0.517 176.017 176.600 -0.111 0.000 1.196 133 K CA 0.939 57.134 56.287 -0.152 0.000 0.838 133 K CB -1.687 30.625 32.500 -0.313 0.000 1.262 133 K HN 0.791 nan 8.250 nan 0.000 0.492 134 Q N 0.988 120.757 119.800 -0.051 0.000 2.230 134 Q HA 0.223 4.562 4.340 -0.002 0.000 0.248 134 Q C -0.040 175.941 176.000 -0.030 0.000 0.915 134 Q CA -0.580 55.197 55.803 -0.043 0.000 0.900 134 Q CB 1.441 30.165 28.738 -0.024 0.000 1.229 134 Q HN 0.174 nan 8.270 nan 0.000 0.439 135 E N 1.167 121.350 120.200 -0.029 0.000 2.376 135 E HA 0.031 4.380 4.350 -0.002 0.000 0.266 135 E C 0.208 176.807 176.600 -0.002 0.000 1.009 135 E CA -0.138 56.253 56.400 -0.015 0.000 0.902 135 E CB 0.739 30.435 29.700 -0.006 0.000 0.972 135 E HN 0.561 nan 8.360 nan 0.000 0.439 136 V N 1.034 120.946 119.914 -0.003 0.000 3.612 136 V HA 0.608 4.727 4.120 -0.002 0.000 0.268 136 V C 0.273 176.385 176.094 0.030 0.000 1.365 136 V CA 0.421 62.724 62.300 0.006 0.000 1.044 136 V CB 0.084 31.903 31.823 -0.007 0.000 0.820 136 V HN 0.607 nan 8.190 nan 0.000 0.444 137 A N 0.309 123.151 122.820 0.036 0.000 2.608 137 A HA 0.877 5.196 4.320 -0.002 0.000 0.292 137 A C -0.839 176.863 177.584 0.197 0.000 1.066 137 A CA -0.706 51.415 52.037 0.140 0.000 0.676 137 A CB 1.832 20.965 19.000 0.221 0.000 1.277 137 A HN 0.398 nan 8.150 nan 0.000 0.413 138 R N 0.888 121.553 120.500 0.275 0.000 2.522 138 R HA 0.512 4.851 4.340 -0.002 0.000 0.273 138 R C -1.777 174.642 176.300 0.199 0.000 1.133 138 R CA -0.197 56.051 56.100 0.248 0.000 0.969 138 R CB 1.594 31.974 30.300 0.134 0.000 1.235 138 R HN 0.859 nan 8.270 nan 0.000 0.433 139 Q N 2.202 122.117 119.800 0.192 0.000 2.356 139 Q HA 0.243 4.582 4.340 -0.002 0.000 0.270 139 Q C -1.426 174.448 176.000 -0.210 0.000 1.058 139 Q CA -1.030 54.724 55.803 -0.080 0.000 0.802 139 Q CB 2.726 31.365 28.738 -0.165 0.000 1.303 139 Q HN 0.557 nan 8.270 nan 0.000 0.444 140 H N 1.451 120.214 119.070 -0.512 0.000 2.467 140 H HA 0.570 5.126 4.556 -0.000 0.000 0.331 140 H C -1.598 173.118 175.328 -1.020 0.000 1.120 140 H CA -0.245 55.495 56.048 -0.514 0.000 1.270 140 H CB 0.581 30.162 29.762 -0.302 0.000 1.466 140 H HN 0.398 nan 8.280 nan 0.000 0.504 141 F N 2.662 121.810 119.950 -1.337 0.000 2.556 141 F HA 0.196 4.723 4.527 0.001 0.000 0.314 141 F C 0.665 175.815 175.800 -1.083 0.000 1.106 141 F CA -0.799 56.554 58.000 -1.078 0.000 0.911 141 F CB 2.038 40.394 39.000 -1.073 0.000 1.190 141 F HN 0.578 nan 8.300 nan 0.000 0.448 142 D N 0.297 120.488 120.400 -0.348 0.000 2.120 142 D HA -0.001 4.638 4.640 -0.002 0.000 0.202 142 D C 0.564 176.854 176.300 -0.016 0.000 0.972 142 D CA 1.253 55.184 54.000 -0.115 0.000 0.837 142 D CB 0.444 41.251 40.800 0.012 0.000 0.989 142 D HN 0.324 nan 8.370 nan 0.000 0.469 143 S N -1.633 114.085 115.700 0.030 0.000 2.588 143 S HA 0.351 4.820 4.470 -0.002 0.000 0.269 143 S C -0.462 174.204 174.600 0.109 0.000 1.157 143 S CA -0.596 57.663 58.200 0.099 0.000 0.824 143 S CB 0.905 64.142 63.200 0.062 0.000 1.126 143 S HN -0.105 nan 8.310 nan 0.000 0.464 144 L N 2.573 123.856 121.223 0.099 0.000 2.585 144 L HA 0.458 4.797 4.340 -0.002 0.000 0.226 144 L C 0.479 177.359 176.870 0.016 0.000 1.113 144 L CA 0.548 55.411 54.840 0.039 0.000 0.876 144 L CB -0.602 41.460 42.059 0.006 0.000 1.072 144 L HN 0.745 nan 8.230 nan 0.000 0.468 145 N N 0.463 119.179 118.700 0.027 0.000 2.740 145 N HA -0.221 4.518 4.740 -0.002 0.000 0.248 145 N C 1.231 176.745 175.510 0.007 0.000 1.062 145 N CA 0.986 54.047 53.050 0.018 0.000 0.704 145 N CB -1.449 37.048 38.487 0.017 0.000 0.968 145 N HN 0.500 nan 8.380 nan 0.000 0.547 146 G N -1.637 107.164 108.800 0.003 0.000 2.245 146 G HA2 -0.412 3.547 3.960 -0.002 0.000 0.264 146 G HA3 -0.412 3.547 3.960 -0.002 0.000 0.264 146 G C 0.360 175.252 174.900 -0.013 0.000 0.985 146 G CA 1.071 46.168 45.100 -0.005 0.000 0.625 146 G HN 0.498 nan 8.290 nan 0.000 0.536 147 K N 0.727 121.116 120.400 -0.017 0.000 2.469 147 K HA 0.573 4.892 4.320 -0.002 0.000 0.274 147 K C 1.573 178.147 176.600 -0.043 0.000 0.983 147 K CA 0.795 57.064 56.287 -0.030 0.000 0.974 147 K CB 0.648 33.124 32.500 -0.041 0.000 0.913 147 K HN 0.521 nan 8.250 nan 0.000 0.493 148 A N 3.044 125.839 122.820 -0.041 0.000 2.066 148 A HA -0.061 4.258 4.320 -0.002 0.000 0.218 148 A C 0.085 177.615 177.584 -0.090 0.000 1.157 148 A CA 1.196 53.211 52.037 -0.035 0.000 0.670 148 A CB -0.467 18.538 19.000 0.007 0.000 0.804 148 A HN 0.752 nan 8.150 nan 0.000 0.453 149 E N -1.671 118.434 120.200 -0.159 0.000 2.429 149 E HA 0.628 4.976 4.350 -0.002 0.000 0.276 149 E C -1.748 174.693 176.600 -0.267 0.000 0.953 149 E CA -1.005 55.202 56.400 -0.321 0.000 0.787 149 E CB 1.162 30.534 29.700 -0.548 0.000 1.307 149 E HN 0.111 nan 8.360 nan 0.000 0.458 150 L N 0.611 121.640 121.223 -0.324 0.000 2.438 150 L HA 0.422 4.761 4.340 -0.002 0.000 0.270 150 L C -1.306 175.378 176.870 -0.310 0.000 0.972 150 L CA -0.226 54.445 54.840 -0.282 0.000 0.831 150 L CB 1.947 43.821 42.059 -0.308 0.000 1.273 150 L HN 0.624 nan 8.230 nan 0.000 0.405 151 E N 4.195 124.238 120.200 -0.262 0.000 2.146 151 E HA 0.493 4.842 4.350 -0.002 0.000 0.282 151 E C -1.179 175.186 176.600 -0.392 0.000 0.989 151 E CA -0.653 55.541 56.400 -0.344 0.000 0.799 151 E CB 2.023 31.548 29.700 -0.292 0.000 1.088 151 E HN 0.421 nan 8.360 nan 0.000 0.397 152 V N 4.669 124.318 119.914 -0.442 0.000 2.384 152 V HA 0.324 4.443 4.120 -0.002 0.000 0.287 152 V C -0.701 175.099 176.094 -0.491 0.000 1.020 152 V CA -0.709 61.395 62.300 -0.327 0.000 0.850 152 V CB 0.415 32.138 31.823 -0.167 0.000 0.987 152 V HN 0.526 nan 8.190 nan 0.000 0.436 153 F N 4.710 124.572 119.950 -0.148 0.000 2.427 153 F HA 0.667 5.193 4.527 -0.003 0.000 0.346 153 F C -0.161 175.500 175.800 -0.231 0.000 1.120 153 F CA -0.482 57.468 58.000 -0.085 0.000 1.033 153 F CB 1.177 40.160 39.000 -0.027 0.000 1.126 153 F HN 0.289 nan 8.300 nan 0.000 0.462 154 F N 0.495 120.591 119.950 0.244 0.000 2.492 154 F HA 0.411 4.937 4.527 -0.002 0.000 0.327 154 F C 0.563 176.457 175.800 0.157 0.000 1.079 154 F CA -0.935 57.170 58.000 0.174 0.000 0.967 154 F CB 1.805 40.885 39.000 0.133 0.000 1.169 154 F HN 0.198 nan 8.300 nan 0.000 0.472 155 T N 2.768 117.510 114.554 0.313 0.000 3.364 155 T HA 0.440 4.789 4.350 -0.002 0.000 0.323 155 T C 0.285 175.087 174.700 0.170 0.000 1.323 155 T CA 0.024 62.240 62.100 0.194 0.000 1.073 155 T CB -0.297 68.651 68.868 0.133 0.000 1.150 155 T HN 0.905 nan 8.240 nan 0.000 0.727 156 A N 2.697 125.620 122.820 0.170 0.000 2.466 156 A HA -0.158 4.161 4.320 -0.002 0.000 0.295 156 A C 0.427 178.069 177.584 0.098 0.000 1.465 156 A CA 0.434 52.544 52.037 0.122 0.000 0.744 156 A CB -1.148 17.906 19.000 0.089 0.000 1.098 156 A HN 0.493 nan 8.150 nan 0.000 0.402 157 K N 1.456 121.917 120.400 0.101 0.000 2.227 157 K HA 0.295 4.614 4.320 -0.002 0.000 0.280 157 K C -0.481 176.121 176.600 0.004 0.000 1.041 157 K CA -0.458 55.855 56.287 0.044 0.000 0.905 157 K CB 0.854 33.357 32.500 0.005 0.000 1.068 157 K HN 0.495 nan 8.250 nan 0.000 0.470 158 D N 2.269 122.670 120.400 0.002 0.000 2.352 158 D HA 0.282 4.921 4.640 -0.002 0.000 0.245 158 D C -0.357 175.925 176.300 -0.029 0.000 1.224 158 D CA 0.126 54.120 54.000 -0.010 0.000 0.879 158 D CB 1.042 41.842 40.800 0.000 0.000 1.057 158 D HN 0.451 nan 8.370 nan 0.000 0.491 159 A N 2.689 125.479 122.820 -0.050 0.000 2.498 159 A HA 0.459 4.778 4.320 -0.002 0.000 0.298 159 A C 0.717 178.249 177.584 -0.088 0.000 1.075 159 A CA -0.760 51.241 52.037 -0.060 0.000 0.714 159 A CB 2.160 21.100 19.000 -0.100 0.000 1.299 159 A HN 0.466 nan 8.150 nan 0.000 0.407 160 R N -0.315 120.125 120.500 -0.101 0.000 2.195 160 R HA 0.249 4.588 4.340 -0.002 0.000 0.197 160 R C -0.853 175.155 176.300 -0.487 0.000 0.990 160 R CA 0.785 56.702 56.100 -0.304 0.000 1.048 160 R CB 0.131 30.193 30.300 -0.397 0.000 0.997 160 R HN 0.699 nan 8.270 nan 0.000 0.502 161 Y N -0.494 119.756 120.300 -0.084 0.000 2.485 161 Y HA 0.492 5.041 4.550 -0.002 0.000 0.345 161 Y C -0.671 175.178 175.900 -0.085 0.000 0.998 161 Y CA -1.108 56.936 58.100 -0.093 0.000 1.059 161 Y CB 2.323 40.717 38.460 -0.110 0.000 1.234 161 Y HN -0.348 nan 8.280 nan 0.000 0.461 162 V N 2.942 122.914 119.914 0.097 0.000 2.487 162 V HA 0.497 4.616 4.120 -0.002 0.000 0.298 162 V C -0.646 175.546 176.094 0.164 0.000 1.028 162 V CA -1.191 61.172 62.300 0.105 0.000 0.860 162 V CB 1.687 33.591 31.823 0.134 0.000 0.991 162 V HN 0.676 nan 8.190 nan 0.000 0.427 163 K N 3.021 123.536 120.400 0.192 0.000 2.371 163 K HA 0.806 5.125 4.320 -0.002 0.000 0.251 163 K C -1.675 175.133 176.600 0.346 0.000 0.934 163 K CA -0.559 55.872 56.287 0.240 0.000 0.798 163 K CB 2.424 34.978 32.500 0.090 0.000 1.204 163 K HN 0.468 nan 8.250 nan 0.000 0.427 164 V N 3.309 123.493 119.914 0.451 0.000 2.417 164 V HA 0.365 4.484 4.120 -0.002 0.000 0.291 164 V C -0.848 175.476 176.094 0.383 0.000 1.024 164 V CA -0.655 61.876 62.300 0.385 0.000 0.861 164 V CB 1.523 33.500 31.823 0.256 0.000 0.985 164 V HN 0.796 nan 8.190 nan 0.000 0.436 165 E N 4.739 125.158 120.200 0.365 0.000 2.216 165 E HA 0.484 4.833 4.350 -0.002 0.000 0.260 165 E C -1.111 175.690 176.600 0.335 0.000 0.880 165 E CA -0.596 56.010 56.400 0.343 0.000 0.765 165 E CB 2.285 32.150 29.700 0.275 0.000 1.174 165 E HN 0.532 nan 8.360 nan 0.000 0.417 166 L N 2.800 124.184 121.223 0.270 0.000 2.439 166 L HA 0.200 4.539 4.340 -0.002 0.000 0.269 166 L C 0.931 177.933 176.870 0.221 0.000 1.179 166 L CA 0.232 55.217 54.840 0.241 0.000 0.828 166 L CB 0.518 42.660 42.059 0.139 0.000 1.106 166 L HN 0.494 nan 8.230 nan 0.000 0.467 167 K N 0.363 120.892 120.400 0.215 0.000 2.455 167 K HA 0.177 4.496 4.320 -0.002 0.000 0.206 167 K C -0.061 176.620 176.600 0.134 0.000 1.027 167 K CA -0.055 56.334 56.287 0.171 0.000 1.113 167 K CB 0.883 33.491 32.500 0.180 0.000 0.850 167 K HN 0.488 nan 8.250 nan 0.000 0.503 168 T N 0.700 115.332 114.554 0.129 0.000 2.918 168 T HA 0.319 4.668 4.350 -0.002 0.000 0.286 168 T C -0.683 174.072 174.700 0.092 0.000 1.026 168 T CA -0.630 61.534 62.100 0.106 0.000 1.031 168 T CB 1.128 70.061 68.868 0.109 0.000 1.046 168 T HN -0.050 nan 8.240 nan 0.000 0.479 169 K N 2.465 122.916 120.400 0.085 0.000 2.144 169 K HA 0.236 4.554 4.320 -0.002 0.000 0.270 169 K C 0.700 177.359 176.600 0.098 0.000 1.005 169 K CA -0.341 55.997 56.287 0.085 0.000 0.932 169 K CB 0.368 32.912 32.500 0.074 0.000 1.021 169 K HN 0.798 nan 8.250 nan 0.000 0.462 170 N N 1.444 120.210 118.700 0.111 0.000 2.727 170 N HA -0.217 4.522 4.740 -0.002 0.000 0.249 170 N C -1.353 174.281 175.510 0.206 0.000 1.048 170 N CA 0.799 53.947 53.050 0.164 0.000 0.714 170 N CB -0.426 38.154 38.487 0.154 0.000 0.959 170 N HN 0.668 nan 8.380 nan 0.000 0.544 171 T N -0.568 114.039 114.554 0.088 0.000 2.886 171 T HA 0.601 4.950 4.350 -0.002 0.000 0.292 171 T C -3.045 171.528 174.700 -0.212 0.000 1.012 171 T CA -1.472 60.599 62.100 -0.048 0.000 0.982 171 T CB 2.577 71.438 68.868 -0.011 0.000 1.018 171 T HN 0.033 nan 8.240 nan 0.000 0.451 172 P HA 0.401 nan 4.420 nan 0.000 0.281 172 P C -0.958 176.122 177.300 -0.368 0.000 1.249 172 P CA -0.841 61.983 63.100 -0.459 0.000 0.810 172 P CB 0.859 32.130 31.700 -0.715 0.000 1.008 173 L N 2.040 123.107 121.223 -0.261 0.000 2.264 173 L HA 0.452 4.791 4.340 -0.002 0.000 0.289 173 L C -0.480 176.224 176.870 -0.277 0.000 1.044 173 L CA 0.360 55.067 54.840 -0.222 0.000 0.807 173 L CB 0.546 42.546 42.059 -0.099 0.000 1.192 173 L HN 0.242 nan 8.230 nan 0.000 0.425 174 S N 6.127 121.639 115.700 -0.312 0.000 2.605 174 S HA 0.715 5.184 4.470 -0.002 0.000 0.308 174 S C -0.832 173.625 174.600 -0.238 0.000 1.113 174 S CA -0.473 57.567 58.200 -0.267 0.000 1.049 174 S CB 1.076 64.080 63.200 -0.327 0.000 1.001 174 S HN 0.536 nan 8.310 nan 0.000 0.480 175 L N 2.328 123.403 121.223 -0.248 0.000 2.385 175 L HA 0.579 4.918 4.340 -0.002 0.000 0.273 175 L C 1.055 177.794 176.870 -0.218 0.000 0.990 175 L CA -0.697 53.962 54.840 -0.302 0.000 0.821 175 L CB 1.724 43.457 42.059 -0.544 0.000 1.279 175 L HN 0.779 nan 8.230 nan 0.000 0.412 176 A N 2.384 125.121 122.820 -0.138 0.000 1.929 176 A HA 0.049 4.368 4.320 -0.002 0.000 0.216 176 A C 0.582 178.079 177.584 -0.145 0.000 1.176 176 A CA 1.307 53.283 52.037 -0.103 0.000 0.628 176 A CB 0.047 19.020 19.000 -0.046 0.000 0.816 176 A HN 0.743 nan 8.150 nan 0.000 0.444 177 E N -2.741 117.378 120.200 -0.134 0.000 2.388 177 E HA 0.502 4.851 4.350 -0.002 0.000 0.282 177 E C -2.002 174.550 176.600 -0.079 0.000 1.026 177 E CA -0.351 55.958 56.400 -0.152 0.000 0.820 177 E CB 1.765 31.301 29.700 -0.273 0.000 1.226 177 E HN 0.018 nan 8.360 nan 0.000 0.432 178 V N 3.075 122.895 119.914 -0.156 0.000 2.483 178 V HA 0.493 4.612 4.120 -0.002 0.000 0.297 178 V C -0.673 175.430 176.094 0.014 0.000 1.027 178 V CA -0.686 61.561 62.300 -0.089 0.000 0.855 178 V CB 1.679 33.337 31.823 -0.275 0.000 0.995 178 V HN 0.619 nan 8.190 nan 0.000 0.424 179 E N 3.089 123.320 120.200 0.050 0.000 2.195 179 E HA 0.767 5.116 4.350 -0.002 0.000 0.271 179 E C -1.423 174.997 176.600 -0.301 0.000 0.923 179 E CA -0.719 55.605 56.400 -0.126 0.000 0.790 179 E CB 2.879 32.598 29.700 0.031 0.000 1.155 179 E HN 0.423 nan 8.360 nan 0.000 0.402 180 V N 3.231 122.785 119.914 -0.600 0.000 2.638 180 V HA 0.479 4.598 4.120 -0.002 0.000 0.306 180 V C -1.220 174.461 176.094 -0.688 0.000 1.052 180 V CA -0.799 61.258 62.300 -0.405 0.000 0.885 180 V CB 1.027 32.769 31.823 -0.134 0.000 0.999 180 V HN 0.528 nan 8.190 nan 0.000 0.424 181 F N 2.237 122.223 119.950 0.061 0.000 2.556 181 F HA 0.629 5.154 4.527 -0.004 0.000 0.314 181 F C 0.545 176.385 175.800 0.067 0.000 1.106 181 F CA -0.850 57.185 58.000 0.060 0.000 0.911 181 F CB 1.763 40.800 39.000 0.061 0.000 1.190 181 F HN 0.270 nan 8.300 nan 0.000 0.448 182 R N 0.863 121.495 120.500 0.220 0.000 2.643 182 R HA 0.307 4.646 4.340 -0.002 0.000 0.270 182 R C 0.018 176.421 176.300 0.171 0.000 1.061 182 R CA -0.348 55.843 56.100 0.151 0.000 1.107 182 R CB 0.573 30.935 30.300 0.104 0.000 0.999 182 R HN 0.619 nan 8.270 nan 0.000 0.460 183 S N 1.369 117.155 115.700 0.143 0.000 2.558 183 S HA 0.030 4.499 4.470 -0.002 0.000 0.291 183 S C 0.208 174.870 174.600 0.104 0.000 1.306 183 S CA -0.393 57.886 58.200 0.132 0.000 1.056 183 S CB 0.745 64.012 63.200 0.112 0.000 0.836 183 S HN 0.657 nan 8.310 nan 0.000 0.504 184 A N 3.973 126.849 122.820 0.094 0.000 2.511 184 A HA 0.419 4.738 4.320 -0.002 0.000 0.242 184 A C 0.855 178.472 177.584 0.055 0.000 1.069 184 A CA -0.212 51.865 52.037 0.068 0.000 0.763 184 A CB -0.116 18.917 19.000 0.055 0.000 1.001 184 A HN 0.752 nan 8.150 nan 0.000 0.498 185 T N 0.000 114.582 114.554 0.046 0.000 3.816 185 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 185 T CA 0.000 62.122 62.100 0.037 0.000 1.349 185 T CB 0.000 68.888 68.868 0.033 0.000 0.612 185 T HN 0.000 nan 8.240 nan 0.000 0.658