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 2r8b_1_A DATA FIRST_RESID 43 DATA SEQUENCE PXTKDSYFHK SRAGVAGAPL FVLLHGTGGD ENQFFDFGAR LLPQATILSP DATA SEQUENCE VGDVSEHGAA RFFRRTGEGV YDXVDLERAT GKXADFIKAN REHYQAGPVI DATA SEQUENCE GLGFSNGANI LANVLIEQPE LFDAAVLXHP LIPFEPKISP AKPTRRVLIT DATA SEQUENCE AGERDPICPV QLTKALEESL KAQGGTVETV WHPGGHEIRS GEIDAVRGFL DATA SEQUENCE AAYG 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 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.320 177.300 0.034 0.000 1.155 43 P CA 0.000 63.127 63.100 0.045 0.000 0.800 43 P CB 0.000 31.730 31.700 0.049 0.000 0.726 46 K N 1.078 121.495 120.400 0.029 0.000 2.365 46 K HA 0.160 4.481 4.320 0.001 0.000 0.199 46 K C 0.704 177.393 176.600 0.149 0.000 1.045 46 K CA 1.522 57.788 56.287 -0.036 0.000 0.962 46 K CB 0.006 32.411 32.500 -0.158 0.000 0.759 46 K HN 0.230 nan 8.250 nan 0.000 0.469 47 D N 1.189 121.724 120.400 0.225 0.000 2.336 47 D HA -0.007 4.634 4.640 0.001 0.000 0.228 47 D C 1.076 177.599 176.300 0.372 0.000 1.120 47 D CA 0.433 54.650 54.000 0.362 0.000 0.839 47 D CB 0.518 41.427 40.800 0.182 0.000 0.932 47 D HN 0.392 nan 8.370 nan 0.000 0.509 48 S N -0.848 115.088 115.700 0.393 0.000 2.423 48 S HA -0.123 4.347 4.470 0.001 0.000 0.231 48 S C 0.705 175.261 174.600 -0.074 0.000 1.014 48 S CA 0.420 58.691 58.200 0.119 0.000 0.965 48 S CB -0.235 62.986 63.200 0.035 0.000 0.785 48 S HN 0.140 nan 8.310 nan 0.000 0.495 49 Y N 0.335 120.669 120.300 0.056 0.000 2.420 49 Y HA 0.567 5.118 4.550 0.002 0.000 0.334 49 Y C -0.034 176.066 175.900 0.333 0.000 1.094 49 Y CA -1.946 56.165 58.100 0.018 0.000 1.126 49 Y CB 0.581 38.824 38.460 -0.362 0.000 1.217 49 Y HN 0.144 nan 8.280 nan 0.000 0.462 50 F N 5.489 125.633 119.950 0.323 0.000 2.529 50 F HA 0.188 4.715 4.527 -0.001 0.000 0.365 50 F C 0.217 176.227 175.800 0.351 0.000 1.102 50 F CA 0.192 58.344 58.000 0.253 0.000 1.271 50 F CB 0.060 39.134 39.000 0.123 0.000 1.120 50 F HN 0.549 nan 8.300 nan 0.000 0.579 51 H N 3.670 122.483 119.070 -0.429 0.000 3.037 51 H HA 0.357 4.914 4.556 0.001 0.000 0.336 51 H C -1.525 173.629 175.328 -0.291 0.000 1.323 51 H CA -1.333 54.646 56.048 -0.115 0.000 1.159 51 H CB 0.897 30.799 29.762 0.232 0.000 1.882 51 H HN 0.444 nan 8.280 nan 0.000 0.535 52 K N 1.275 121.610 120.400 -0.108 0.000 2.154 52 K HA 0.395 4.716 4.320 0.001 0.000 0.264 52 K C -0.225 176.402 176.600 0.044 0.000 1.008 52 K CA -0.225 55.871 56.287 -0.318 0.000 0.937 52 K CB 1.368 33.397 32.500 -0.785 0.000 1.002 52 K HN 0.802 nan 8.250 nan 0.000 0.469 53 S N 1.791 117.509 115.700 0.029 0.000 2.546 53 S HA 0.476 4.946 4.470 0.001 0.000 0.274 53 S C -0.895 173.921 174.600 0.359 0.000 1.121 53 S CA -1.105 57.289 58.200 0.324 0.000 0.887 53 S CB 2.518 65.931 63.200 0.355 0.000 1.094 53 S HN 0.555 nan 8.310 nan 0.000 0.474 54 R N 1.471 122.155 120.500 0.306 0.000 2.468 54 R HA 0.544 4.884 4.340 0.001 0.000 0.302 54 R C -0.442 175.807 176.300 -0.084 0.000 1.041 54 R CA -0.418 55.781 56.100 0.165 0.000 0.899 54 R CB 1.243 31.624 30.300 0.134 0.000 1.167 54 R HN 1.014 nan 8.270 nan 0.000 0.483 55 A N 2.789 125.551 122.820 -0.096 0.000 2.545 55 A HA 0.375 4.696 4.320 0.001 0.000 0.253 55 A C 0.526 178.030 177.584 -0.133 0.000 1.074 55 A CA 0.593 52.508 52.037 -0.204 0.000 0.760 55 A CB 0.220 19.254 19.000 0.057 0.000 1.005 55 A HN 0.793 nan 8.150 nan 0.000 0.506 56 G N 0.634 109.325 108.800 -0.182 0.000 2.613 56 G HA2 0.493 4.454 3.960 0.001 0.000 0.303 56 G HA3 0.493 4.454 3.960 0.001 0.000 0.303 56 G C -0.244 174.630 174.900 -0.043 0.000 1.312 56 G CA -0.643 44.402 45.100 -0.091 0.000 1.036 56 G HN 0.765 nan 8.290 nan 0.000 0.513 57 V N 0.808 120.704 119.914 -0.029 0.000 2.655 57 V HA 0.374 4.495 4.120 0.001 0.000 0.300 57 V C 1.202 177.290 176.094 -0.010 0.000 1.044 57 V CA -0.022 62.269 62.300 -0.015 0.000 1.095 57 V CB 0.989 32.803 31.823 -0.015 0.000 0.952 57 V HN 0.967 nan 8.190 nan 0.000 0.485 58 A N 4.719 127.537 122.820 -0.002 0.000 2.537 58 A HA 0.473 4.793 4.320 0.001 0.000 0.260 58 A C 1.494 179.074 177.584 -0.006 0.000 1.082 58 A CA 0.702 52.739 52.037 0.000 0.000 0.765 58 A CB -0.733 18.267 19.000 -0.002 0.000 1.019 58 A HN 2.088 nan 8.150 nan 0.000 0.507 59 G N 1.119 109.915 108.800 -0.007 0.000 2.232 59 G HA2 0.168 4.129 3.960 0.001 0.000 0.226 59 G HA3 0.168 4.129 3.960 0.001 0.000 0.226 59 G C 0.627 175.518 174.900 -0.014 0.000 0.996 59 G CA 0.313 45.406 45.100 -0.011 0.000 0.626 59 G HN 2.130 nan 8.290 nan 0.000 0.509 60 A N 1.192 124.002 122.820 -0.016 0.000 2.332 60 A HA 0.740 5.060 4.320 0.001 0.000 0.258 60 A C -1.703 175.863 177.584 -0.029 0.000 1.087 60 A CA -0.741 51.283 52.037 -0.021 0.000 0.802 60 A CB 0.185 19.170 19.000 -0.024 0.000 1.042 60 A HN 0.183 nan 8.150 nan 0.000 0.489 61 P HA 0.040 nan 4.420 nan 0.000 0.267 61 P C -0.569 176.701 177.300 -0.049 0.000 1.201 61 P CA 0.008 63.065 63.100 -0.071 0.000 0.775 61 P CB 0.355 31.975 31.700 -0.133 0.000 0.854 62 L N 3.790 124.981 121.223 -0.053 0.000 2.261 62 L HA 0.304 4.645 4.340 0.001 0.000 0.289 62 L C -0.658 176.254 176.870 0.070 0.000 1.059 62 L CA -0.434 54.399 54.840 -0.012 0.000 0.816 62 L CB -0.312 41.720 42.059 -0.045 0.000 1.191 62 L HN 0.274 nan 8.230 nan 0.000 0.431 63 F N 5.943 125.859 119.950 -0.056 0.000 2.361 63 F HA 0.301 4.828 4.527 0.001 0.000 0.364 63 F C -0.393 175.429 175.800 0.037 0.000 1.117 63 F CA -0.911 57.078 58.000 -0.017 0.000 1.071 63 F CB 1.504 40.481 39.000 -0.038 0.000 1.188 63 F HN 0.108 nan 8.300 nan 0.000 0.464 64 V N 8.025 128.204 119.914 0.442 0.000 2.435 64 V HA 0.675 4.796 4.120 0.001 0.000 0.290 64 V C -1.402 174.766 176.094 0.123 0.000 1.030 64 V CA -0.509 61.929 62.300 0.231 0.000 0.881 64 V CB 1.594 33.565 31.823 0.246 0.000 0.983 64 V HN 0.573 nan 8.190 nan 0.000 0.445 65 L N 7.125 128.347 121.223 -0.003 0.000 2.410 65 L HA 0.634 4.975 4.340 0.001 0.000 0.270 65 L C -0.782 176.066 176.870 -0.036 0.000 0.983 65 L CA -0.227 54.554 54.840 -0.099 0.000 0.822 65 L CB 1.964 43.937 42.059 -0.143 0.000 1.285 65 L HN 0.494 nan 8.230 nan 0.000 0.409 66 L N 3.365 124.482 121.223 -0.176 0.000 2.342 66 L HA 0.473 4.814 4.340 0.001 0.000 0.276 66 L C 0.090 176.938 176.870 -0.038 0.000 0.997 66 L CA -0.849 53.873 54.840 -0.196 0.000 0.838 66 L CB 1.042 42.763 42.059 -0.562 0.000 1.224 66 L HN 0.688 nan 8.230 nan 0.000 0.416 67 H N 1.408 120.729 119.070 0.419 0.000 2.822 67 H HA 0.256 4.813 4.556 0.001 0.000 0.373 67 H C 0.224 175.823 175.328 0.453 0.000 1.223 67 H CA -0.262 56.096 56.048 0.516 0.000 1.436 67 H CB 0.805 30.832 29.762 0.443 0.000 1.439 67 H HN 0.620 nan 8.280 nan 0.000 0.618 68 G N 0.223 109.434 108.800 0.686 0.000 2.616 68 G HA2 0.176 4.137 3.960 0.001 0.000 0.268 68 G HA3 0.176 4.137 3.960 0.001 0.000 0.268 68 G C -0.431 174.728 174.900 0.431 0.000 1.213 68 G CA -0.418 44.963 45.100 0.468 0.000 0.926 68 G HN 0.747 nan 8.290 nan 0.000 0.523 69 T N -0.177 114.513 114.554 0.226 0.000 2.891 69 T HA 0.338 4.688 4.350 0.001 0.000 0.296 69 T C 1.625 176.421 174.700 0.160 0.000 1.025 69 T CA 1.259 63.447 62.100 0.148 0.000 1.149 69 T CB 0.600 69.501 68.868 0.054 0.000 1.007 69 T HN 1.922 nan 8.240 nan 0.000 0.528 70 G N 2.022 110.877 108.800 0.093 0.000 2.241 70 G HA2 -0.175 3.785 3.960 0.001 0.000 0.244 70 G HA3 -0.175 3.785 3.960 0.001 0.000 0.244 70 G C 0.596 175.490 174.900 -0.010 0.000 0.998 70 G CA 0.184 45.305 45.100 0.035 0.000 0.621 70 G HN 1.150 nan 8.290 nan 0.000 0.519 71 G N 0.122 108.932 108.800 0.016 0.000 2.504 71 G HA2 0.626 4.587 3.960 0.001 0.000 0.257 71 G HA3 0.626 4.587 3.960 0.001 0.000 0.257 71 G C 0.051 174.660 174.900 -0.485 0.000 1.451 71 G CA 1.298 46.339 45.100 -0.098 0.000 1.059 71 G HN 1.343 nan 8.290 nan 0.000 0.550 72 D N -4.107 116.000 120.400 -0.488 0.000 3.182 72 D HA 0.129 4.769 4.640 0.001 0.000 0.352 72 D C 0.652 176.934 176.300 -0.030 0.000 1.421 72 D CA -0.346 53.357 54.000 -0.495 0.000 0.912 72 D CB -0.263 40.407 40.800 -0.216 0.000 1.461 72 D HN 0.290 nan 8.370 nan 0.000 0.548 73 E N -0.370 119.890 120.200 0.100 0.000 2.274 73 E HA 0.065 4.415 4.350 0.001 0.000 0.194 73 E C 1.095 177.797 176.600 0.170 0.000 0.996 73 E CA 0.881 57.407 56.400 0.211 0.000 0.840 73 E CB -0.322 29.488 29.700 0.183 0.000 0.772 73 E HN 0.321 nan 8.360 nan 0.000 0.491 74 N N 0.482 119.241 118.700 0.099 0.000 2.392 74 N HA -0.021 4.719 4.740 0.001 0.000 0.177 74 N C 1.416 176.978 175.510 0.087 0.000 1.066 74 N CA 0.212 53.320 53.050 0.096 0.000 0.895 74 N CB 0.112 38.621 38.487 0.037 0.000 0.988 74 N HN 0.256 nan 8.380 nan 0.000 0.457 75 Q N 0.071 119.902 119.800 0.051 0.000 2.012 75 Q HA -0.156 4.185 4.340 0.001 0.000 0.211 75 Q C 0.872 176.733 176.000 -0.231 0.000 1.009 75 Q CA 1.747 57.480 55.803 -0.117 0.000 0.866 75 Q CB -0.182 28.544 28.738 -0.020 0.000 0.945 75 Q HN 0.353 nan 8.270 nan 0.000 0.414 76 F N -1.633 118.410 119.950 0.155 0.000 2.727 76 F HA 0.057 4.584 4.527 0.000 0.000 0.302 76 F C 1.530 177.455 175.800 0.209 0.000 1.097 76 F CA -0.400 57.702 58.000 0.170 0.000 1.330 76 F CB 0.016 39.104 39.000 0.146 0.000 1.084 76 F HN 0.050 nan 8.300 nan 0.000 0.578 77 F N 2.089 122.152 119.950 0.189 0.000 2.025 77 F HA -0.287 4.241 4.527 0.003 0.000 0.297 77 F C 1.876 177.730 175.800 0.090 0.000 1.132 77 F CA 2.294 60.362 58.000 0.113 0.000 1.191 77 F CB -0.468 38.586 39.000 0.090 0.000 0.963 77 F HN -0.033 nan 8.300 nan 0.000 0.481 78 D N -0.688 119.806 120.400 0.156 0.000 2.234 78 D HA -0.139 4.502 4.640 0.001 0.000 0.205 78 D C 1.955 178.275 176.300 0.034 0.000 0.962 78 D CA 0.743 54.748 54.000 0.008 0.000 0.855 78 D CB -0.863 39.995 40.800 0.097 0.000 0.951 78 D HN 0.302 nan 8.370 nan 0.000 0.500 79 F N 2.147 122.080 119.950 -0.029 0.000 2.065 79 F HA -0.123 4.404 4.527 0.001 0.000 0.298 79 F C 2.267 178.068 175.800 0.002 0.000 1.112 79 F CA 2.060 60.060 58.000 -0.001 0.000 1.212 79 F CB -0.622 38.402 39.000 0.039 0.000 0.975 79 F HN 0.044 nan 8.300 nan 0.000 0.476 80 G N -1.235 107.483 108.800 -0.137 0.000 2.712 80 G HA2 0.111 4.072 3.960 0.001 0.000 0.212 80 G HA3 0.111 4.072 3.960 0.001 0.000 0.212 80 G C 1.641 176.404 174.900 -0.228 0.000 1.142 80 G CA 0.497 45.417 45.100 -0.300 0.000 0.789 80 G HN 0.647 nan 8.290 nan 0.000 0.535 81 A N 0.803 123.453 122.820 -0.283 0.000 1.872 81 A HA 0.124 4.445 4.320 0.001 0.000 0.214 81 A C 2.287 179.785 177.584 -0.142 0.000 1.187 81 A CA 1.203 53.083 52.037 -0.262 0.000 0.614 81 A CB -0.366 18.417 19.000 -0.362 0.000 0.826 81 A HN 0.265 nan 8.150 nan 0.000 0.442 82 R N -0.659 119.761 120.500 -0.134 0.000 2.105 82 R HA -0.091 4.250 4.340 0.001 0.000 0.239 82 R C 1.977 178.209 176.300 -0.114 0.000 1.135 82 R CA 1.479 57.517 56.100 -0.104 0.000 0.967 82 R CB -0.380 29.863 30.300 -0.096 0.000 0.861 82 R HN 0.552 nan 8.270 nan 0.000 0.442 83 L N -0.031 121.101 121.223 -0.152 0.000 2.072 83 L HA -0.040 4.301 4.340 0.001 0.000 0.205 83 L C 0.643 177.510 176.870 -0.006 0.000 1.079 83 L CA 0.838 55.621 54.840 -0.094 0.000 0.752 83 L CB 0.167 42.173 42.059 -0.089 0.000 0.906 83 L HN 0.092 nan 8.230 nan 0.000 0.436 84 L N -0.061 121.187 121.223 0.042 0.000 2.433 84 L HA 0.241 4.582 4.340 0.001 0.000 0.256 84 L C -1.769 175.101 176.870 0.000 0.000 1.063 84 L CA -1.392 53.464 54.840 0.027 0.000 0.922 84 L CB 1.482 43.563 42.059 0.036 0.000 1.238 84 L HN -0.174 nan 8.230 nan 0.000 0.466 85 P HA -0.175 nan 4.420 nan 0.000 0.221 85 P C 0.556 177.836 177.300 -0.033 0.000 1.145 85 P CA 1.154 64.234 63.100 -0.032 0.000 0.795 85 P CB 0.174 31.858 31.700 -0.027 0.000 0.775 86 Q N -2.956 116.829 119.800 -0.026 0.000 2.057 86 Q HA 0.479 4.820 4.340 0.001 0.000 0.216 86 Q C 0.066 176.048 176.000 -0.031 0.000 0.788 86 Q CA -0.451 55.334 55.803 -0.030 0.000 1.053 86 Q CB 0.323 29.046 28.738 -0.025 0.000 1.210 86 Q HN -0.099 nan 8.270 nan 0.000 0.455 87 A N 1.282 124.090 122.820 -0.020 0.000 2.386 87 A HA 0.430 4.751 4.320 0.001 0.000 0.248 87 A C 0.320 177.877 177.584 -0.044 0.000 1.082 87 A CA 0.191 52.220 52.037 -0.014 0.000 0.789 87 A CB 0.758 19.784 19.000 0.043 0.000 1.025 87 A HN 0.352 nan 8.150 nan 0.000 0.490 88 T N 1.099 115.606 114.554 -0.078 0.000 2.851 88 T HA 0.512 4.863 4.350 0.001 0.000 0.298 88 T C -0.330 174.300 174.700 -0.117 0.000 0.977 88 T CA -0.010 61.978 62.100 -0.187 0.000 1.126 88 T CB -0.475 68.172 68.868 -0.367 0.000 0.916 88 T HN 0.357 nan 8.240 nan 0.000 0.529 89 I N 4.789 125.285 120.570 -0.122 0.000 2.465 89 I HA 0.550 4.721 4.170 0.001 0.000 0.291 89 I C -0.626 175.559 176.117 0.114 0.000 1.014 89 I CA -0.907 60.376 61.300 -0.028 0.000 1.093 89 I CB 1.978 39.863 38.000 -0.191 0.000 1.267 89 I HN 0.582 nan 8.210 nan 0.000 0.431 90 L N 5.795 127.112 121.223 0.156 0.000 2.439 90 L HA 0.611 4.951 4.340 0.001 0.000 0.270 90 L C -0.868 176.185 176.870 0.305 0.000 0.972 90 L CA -0.013 54.980 54.840 0.254 0.000 0.836 90 L CB 1.663 43.805 42.059 0.139 0.000 1.255 90 L HN 0.595 nan 8.230 nan 0.000 0.404 91 S N 6.629 122.575 115.700 0.409 0.000 2.721 91 S HA 0.637 5.108 4.470 0.001 0.000 0.264 91 S C -2.922 171.907 174.600 0.380 0.000 1.161 91 S CA -1.071 57.355 58.200 0.376 0.000 1.113 91 S CB 1.400 64.874 63.200 0.455 0.000 1.079 91 S HN 0.377 nan 8.310 nan 0.000 0.479 92 P HA 0.331 nan 4.420 nan 0.000 0.284 92 P C -0.470 177.074 177.300 0.405 0.000 1.258 92 P CA -0.650 62.647 63.100 0.329 0.000 0.824 92 P CB 1.364 33.056 31.700 -0.013 0.000 1.038 93 V N 2.520 122.648 119.914 0.358 0.000 2.546 93 V HA 0.534 4.654 4.120 0.001 0.000 0.284 93 V C 0.770 176.907 176.094 0.073 0.000 1.050 93 V CA -0.076 62.397 62.300 0.288 0.000 0.981 93 V CB 0.508 32.444 31.823 0.189 0.000 0.990 93 V HN 0.766 nan 8.190 nan 0.000 0.474 94 G N 4.234 112.838 108.800 -0.327 0.000 2.690 94 G HA2 0.135 4.096 3.960 0.001 0.000 0.239 94 G HA3 0.135 4.096 3.960 0.001 0.000 0.239 94 G C 0.342 175.147 174.900 -0.158 0.000 1.233 94 G CA 0.377 44.981 45.100 -0.825 0.000 0.847 94 G HN 1.002 nan 8.290 nan 0.000 0.588 95 D N -1.292 119.111 120.400 0.005 0.000 2.363 95 D HA 0.051 4.692 4.640 0.001 0.000 0.214 95 D C 0.502 176.811 176.300 0.015 0.000 1.093 95 D CA -0.185 53.859 54.000 0.073 0.000 0.837 95 D CB 0.220 41.103 40.800 0.140 0.000 0.948 95 D HN 0.139 nan 8.370 nan 0.000 0.507 96 V N 0.636 120.533 119.914 -0.028 0.000 2.513 96 V HA 0.536 4.657 4.120 0.001 0.000 0.299 96 V C -0.080 175.977 176.094 -0.061 0.000 1.035 96 V CA -1.038 61.240 62.300 -0.037 0.000 0.889 96 V CB 1.684 33.485 31.823 -0.037 0.000 0.988 96 V HN 0.213 nan 8.190 nan 0.000 0.440 97 S N 3.049 118.716 115.700 -0.055 0.000 2.498 97 S HA 0.446 4.917 4.470 0.001 0.000 0.317 97 S C -0.539 174.032 174.600 -0.048 0.000 1.090 97 S CA -0.585 57.585 58.200 -0.051 0.000 1.089 97 S CB 1.244 64.416 63.200 -0.048 0.000 0.997 97 S HN 0.848 nan 8.310 nan 0.000 0.470 98 E N 3.878 124.069 120.200 -0.014 0.000 2.079 98 E HA 0.200 4.550 4.350 0.001 0.000 0.252 98 E C -0.763 175.978 176.600 0.235 0.000 0.992 98 E CA -0.696 55.726 56.400 0.038 0.000 0.829 98 E CB -0.201 29.528 29.700 0.048 0.000 1.158 98 E HN 0.892 nan 8.360 nan 0.000 0.435 99 H N 2.026 121.079 119.070 -0.028 0.000 1.768 99 H HA -0.247 4.310 4.556 0.001 0.000 0.305 99 H C 1.016 176.326 175.328 -0.030 0.000 0.768 99 H CA 0.985 57.017 56.048 -0.026 0.000 1.023 99 H CB -1.593 28.157 29.762 -0.020 0.000 1.484 99 H HN 0.853 nan 8.280 nan 0.000 0.250 100 G N 0.414 109.258 108.800 0.072 0.000 4.686 100 G HA2 -0.136 3.824 3.960 0.001 0.000 0.235 100 G HA3 -0.136 3.824 3.960 0.001 0.000 0.235 100 G C 0.631 175.530 174.900 -0.000 0.000 1.589 100 G CA 0.244 45.358 45.100 0.023 0.000 1.172 100 G HN 1.531 nan 8.290 nan 0.000 0.660 101 A N 1.495 124.322 122.820 0.011 0.000 2.522 101 A HA 0.692 5.012 4.320 0.001 0.000 0.256 101 A C 0.863 178.433 177.584 -0.024 0.000 1.086 101 A CA 1.473 53.506 52.037 -0.007 0.000 0.763 101 A CB -0.052 18.954 19.000 0.009 0.000 1.024 101 A HN 2.259 nan 8.150 nan 0.000 0.502 102 A N 4.119 126.908 122.820 -0.051 0.000 2.354 102 A HA 0.665 4.986 4.320 0.001 0.000 0.269 102 A C 0.647 178.218 177.584 -0.023 0.000 1.109 102 A CA -0.405 51.593 52.037 -0.065 0.000 0.800 102 A CB 0.275 19.207 19.000 -0.113 0.000 1.045 102 A HN 1.029 nan 8.150 nan 0.000 0.489 103 R N 0.369 120.807 120.500 -0.104 0.000 2.831 103 R HA 0.565 4.906 4.340 0.001 0.000 0.266 103 R C -1.045 175.072 176.300 -0.305 0.000 1.051 103 R CA -0.778 55.217 56.100 -0.174 0.000 0.943 103 R CB 0.690 30.881 30.300 -0.182 0.000 1.228 103 R HN 0.397 nan 8.270 nan 0.000 0.467 104 F N 0.138 120.046 119.950 -0.070 0.000 2.765 104 F HA 0.288 4.815 4.527 0.001 0.000 0.302 104 F C 0.013 175.954 175.800 0.235 0.000 1.111 104 F CA 0.200 58.237 58.000 0.062 0.000 1.359 104 F CB 0.368 39.398 39.000 0.049 0.000 1.097 104 F HN 0.399 nan 8.300 nan 0.000 0.577 105 F N -2.566 117.430 119.950 0.077 0.000 2.799 105 F HA 0.404 4.931 4.527 0.001 0.000 0.316 105 F C -1.007 174.781 175.800 -0.020 0.000 1.155 105 F CA -2.070 55.944 58.000 0.023 0.000 0.916 105 F CB 0.798 39.792 39.000 -0.009 0.000 1.294 105 F HN -0.408 nan 8.300 nan 0.000 0.447 106 R N 1.822 122.380 120.500 0.097 0.000 2.297 106 R HA 0.656 4.997 4.340 0.001 0.000 0.308 106 R C -0.925 175.395 176.300 0.034 0.000 1.029 106 R CA -0.727 55.369 56.100 -0.006 0.000 0.929 106 R CB 0.962 31.289 30.300 0.044 0.000 1.046 106 R HN 0.911 nan 8.270 nan 0.000 0.461 107 R N 1.437 121.921 120.500 -0.027 0.000 2.540 107 R HA 0.251 4.592 4.340 0.001 0.000 0.287 107 R C 0.049 176.393 176.300 0.073 0.000 0.980 107 R CA -0.766 55.389 56.100 0.091 0.000 0.966 107 R CB 1.151 31.506 30.300 0.091 0.000 1.106 107 R HN 0.667 nan 8.270 nan 0.000 0.480 108 T N -0.804 113.809 114.554 0.098 0.000 2.795 108 T HA 0.175 4.526 4.350 0.001 0.000 0.314 108 T C 0.949 175.683 174.700 0.056 0.000 1.069 108 T CA -0.366 61.773 62.100 0.065 0.000 1.071 108 T CB 0.565 69.472 68.868 0.065 0.000 0.988 108 T HN 0.675 nan 8.240 nan 0.000 0.543 109 G N 0.074 108.902 108.800 0.046 0.000 2.474 109 G HA2 0.284 4.245 3.960 0.001 0.000 0.233 109 G HA3 0.284 4.245 3.960 0.001 0.000 0.233 109 G C 0.192 175.120 174.900 0.045 0.000 1.278 109 G CA -0.180 44.950 45.100 0.051 0.000 0.861 109 G HN 1.046 nan 8.290 nan 0.000 0.567 110 E N -0.889 119.335 120.200 0.041 0.000 3.370 110 E HA -0.220 4.130 4.350 0.001 0.000 0.291 110 E C 1.473 178.095 176.600 0.037 0.000 0.916 110 E CA 2.244 58.663 56.400 0.031 0.000 0.981 110 E CB -1.471 28.244 29.700 0.025 0.000 1.498 110 E HN 2.068 nan 8.360 nan 0.000 0.452 111 G N -1.462 107.370 108.800 0.054 0.000 2.175 111 G HA2 -0.269 3.691 3.960 0.001 0.000 0.244 111 G HA3 -0.269 3.691 3.960 0.001 0.000 0.244 111 G C 0.242 175.214 174.900 0.119 0.000 0.982 111 G CA 0.184 45.329 45.100 0.075 0.000 0.641 111 G HN 1.034 nan 8.290 nan 0.000 0.527 112 V N 1.537 121.516 119.914 0.109 0.000 2.498 112 V HA 0.680 4.800 4.120 0.001 0.000 0.279 112 V C 0.590 176.846 176.094 0.270 0.000 1.048 112 V CA -1.549 60.822 62.300 0.120 0.000 0.967 112 V CB 0.216 32.072 31.823 0.054 0.000 0.988 112 V HN 0.312 nan 8.190 nan 0.000 0.473 113 Y N 4.559 124.952 120.300 0.155 0.000 2.717 113 Y HA 0.174 4.725 4.550 0.002 0.000 0.330 113 Y C 0.878 176.884 175.900 0.176 0.000 1.217 113 Y CA -0.141 58.104 58.100 0.242 0.000 1.506 113 Y CB -0.164 38.498 38.460 0.338 0.000 1.268 113 Y HN 0.855 nan 8.280 nan 0.000 0.561 117 D N 0.823 121.257 120.400 0.058 0.000 2.144 117 D HA -0.094 4.547 4.640 0.001 0.000 0.200 117 D C 1.929 178.279 176.300 0.082 0.000 0.978 117 D CA 2.039 56.092 54.000 0.089 0.000 0.833 117 D CB 0.097 40.978 40.800 0.134 0.000 0.961 117 D HN 0.522 nan 8.370 nan 0.000 0.470 118 L N 0.930 122.168 121.223 0.025 0.000 2.042 118 L HA -0.148 4.193 4.340 0.001 0.000 0.210 118 L C 2.101 178.896 176.870 -0.125 0.000 1.076 118 L CA 2.054 56.786 54.840 -0.179 0.000 0.749 118 L CB -0.661 41.181 42.059 -0.361 0.000 0.893 118 L HN 0.153 nan 8.230 nan 0.000 0.432 119 E N -0.507 119.646 120.200 -0.077 0.000 2.072 119 E HA -0.301 4.049 4.350 0.001 0.000 0.191 119 E C 2.418 179.010 176.600 -0.014 0.000 0.985 119 E CA 1.084 57.450 56.400 -0.055 0.000 0.801 119 E CB -0.387 29.280 29.700 -0.054 0.000 0.750 119 E HN 0.508 nan 8.360 nan 0.000 0.452 120 R N 0.231 120.735 120.500 0.007 0.000 2.103 120 R HA -0.179 4.162 4.340 0.001 0.000 0.242 120 R C 2.172 178.503 176.300 0.052 0.000 1.142 120 R CA 1.659 57.776 56.100 0.028 0.000 0.960 120 R CB -0.380 29.941 30.300 0.035 0.000 0.858 120 R HN 0.299 nan 8.270 nan 0.000 0.439 121 A N -0.427 122.438 122.820 0.075 0.000 1.970 121 A HA -0.028 4.292 4.320 0.001 0.000 0.216 121 A C 2.105 179.764 177.584 0.125 0.000 1.170 121 A CA 1.475 53.601 52.037 0.148 0.000 0.645 121 A CB -0.424 18.706 19.000 0.216 0.000 0.816 121 A HN 0.423 nan 8.150 nan 0.000 0.447 122 T N -0.100 114.477 114.554 0.039 0.000 2.737 122 T HA -0.046 4.305 4.350 0.001 0.000 0.265 122 T C 1.987 176.726 174.700 0.066 0.000 1.038 122 T CA 1.464 63.579 62.100 0.025 0.000 1.144 122 T CB -0.575 68.276 68.868 -0.028 0.000 0.866 122 T HN 0.551 nan 8.240 nan 0.000 0.434 123 G N 1.519 110.352 108.800 0.055 0.000 2.422 123 G HA2 -0.132 3.829 3.960 0.001 0.000 0.218 123 G HA3 -0.132 3.829 3.960 0.001 0.000 0.218 123 G C 0.820 175.773 174.900 0.089 0.000 1.146 123 G CA 0.447 45.584 45.100 0.061 0.000 0.769 123 G HN 0.423 nan 8.290 nan 0.000 0.547 127 D N -0.017 120.480 120.400 0.163 0.000 2.097 127 D HA -0.099 4.541 4.640 0.001 0.000 0.195 127 D C 1.600 178.002 176.300 0.170 0.000 0.989 127 D CA 1.819 55.900 54.000 0.135 0.000 0.827 127 D CB -0.409 40.460 40.800 0.115 0.000 0.966 127 D HN 0.402 nan 8.370 nan 0.000 0.456 128 F N 1.496 121.504 119.950 0.096 0.000 2.065 128 F HA -0.221 4.305 4.527 -0.000 0.000 0.298 128 F C 2.247 178.092 175.800 0.076 0.000 1.112 128 F CA 1.368 59.437 58.000 0.115 0.000 1.212 128 F CB -0.459 38.701 39.000 0.266 0.000 0.975 128 F HN -0.121 nan 8.300 nan 0.000 0.476 129 I N 0.310 120.973 120.570 0.156 0.000 2.099 129 I HA -0.363 3.808 4.170 0.001 0.000 0.239 129 I C 2.384 178.458 176.117 -0.071 0.000 1.066 129 I CA 1.884 63.174 61.300 -0.016 0.000 1.324 129 I CB -0.592 37.433 38.000 0.043 0.000 1.037 129 I HN 0.071 nan 8.210 nan 0.000 0.401 130 K N 0.774 121.158 120.400 -0.027 0.000 2.127 130 K HA -0.224 4.097 4.320 0.001 0.000 0.208 130 K C 2.144 178.719 176.600 -0.041 0.000 1.047 130 K CA 1.783 58.049 56.287 -0.035 0.000 0.927 130 K CB -0.376 32.120 32.500 -0.007 0.000 0.716 130 K HN 0.399 nan 8.250 nan 0.000 0.450 131 A N 1.266 124.056 122.820 -0.049 0.000 1.929 131 A HA -0.117 4.203 4.320 0.001 0.000 0.216 131 A C 1.789 179.319 177.584 -0.089 0.000 1.176 131 A CA 1.319 53.320 52.037 -0.060 0.000 0.628 131 A CB -0.292 18.679 19.000 -0.048 0.000 0.816 131 A HN 0.244 nan 8.150 nan 0.000 0.444 132 N N -0.632 117.982 118.700 -0.143 0.000 2.250 132 N HA -0.125 4.616 4.740 0.001 0.000 0.181 132 N C 1.882 177.422 175.510 0.049 0.000 1.017 132 N CA 1.121 54.130 53.050 -0.068 0.000 0.866 132 N CB -0.246 38.172 38.487 -0.116 0.000 0.985 132 N HN 0.433 nan 8.380 nan 0.000 0.429 133 R N 1.981 122.482 120.500 0.001 0.000 2.162 133 R HA -0.189 4.152 4.340 0.001 0.000 0.245 133 R C 1.920 178.223 176.300 0.004 0.000 1.129 133 R CA 1.712 57.813 56.100 0.001 0.000 0.940 133 R CB -0.353 29.922 30.300 -0.043 0.000 0.875 133 R HN 0.267 nan 8.270 nan 0.000 0.437 134 E N -0.736 119.456 120.200 -0.013 0.000 2.023 134 E HA -0.278 4.072 4.350 0.001 0.000 0.196 134 E C 2.043 178.631 176.600 -0.020 0.000 1.003 134 E CA 1.702 58.094 56.400 -0.013 0.000 0.809 134 E CB -0.706 28.987 29.700 -0.012 0.000 0.755 134 E HN 0.629 nan 8.360 nan 0.000 0.449 135 H N -0.372 118.593 119.070 -0.175 0.000 2.289 135 H HA -0.176 4.382 4.556 0.003 0.000 0.296 135 H C 1.652 176.783 175.328 -0.327 0.000 1.091 135 H CA 1.802 57.664 56.048 -0.310 0.000 1.274 135 H CB -0.075 29.383 29.762 -0.505 0.000 1.364 135 H HN 0.225 nan 8.280 nan 0.000 0.490 136 Y N 0.634 120.816 120.300 -0.195 0.000 2.546 136 Y HA 0.010 4.560 4.550 0.001 0.000 0.287 136 Y C 0.826 176.652 175.900 -0.124 0.000 1.158 136 Y CA 0.306 58.277 58.100 -0.216 0.000 1.307 136 Y CB 0.259 38.646 38.460 -0.121 0.000 1.036 136 Y HN 0.284 nan 8.280 nan 0.000 0.532 137 Q N -0.711 119.100 119.800 0.018 0.000 2.468 137 Q HA -0.216 4.125 4.340 0.001 0.000 0.289 137 Q C 0.219 176.231 176.000 0.020 0.000 1.299 137 Q CA 0.086 55.893 55.803 0.005 0.000 0.838 137 Q CB -1.889 26.842 28.738 -0.012 0.000 1.195 137 Q HN 0.472 nan 8.270 nan 0.000 0.456 138 A N -0.079 122.764 122.820 0.038 0.000 2.313 138 A HA 0.711 5.032 4.320 0.001 0.000 0.261 138 A C 1.109 178.687 177.584 -0.011 0.000 1.090 138 A CA 0.369 52.416 52.037 0.017 0.000 0.807 138 A CB 0.576 19.590 19.000 0.024 0.000 1.055 138 A HN 0.459 nan 8.150 nan 0.000 0.492 139 G N -0.695 108.091 108.800 -0.024 0.000 2.992 139 G HA2 0.486 4.447 3.960 0.001 0.000 0.201 139 G HA3 0.486 4.447 3.960 0.001 0.000 0.201 139 G C -2.362 172.508 174.900 -0.050 0.000 2.057 139 G CA -0.576 44.506 45.100 -0.030 0.000 0.800 139 G HN 0.583 nan 8.290 nan 0.000 0.700 140 P HA 0.272 nan 4.420 nan 0.000 0.269 140 P C -0.231 176.983 177.300 -0.144 0.000 1.209 140 P CA -0.166 62.890 63.100 -0.073 0.000 0.776 140 P CB 1.290 32.972 31.700 -0.029 0.000 0.876 141 V N 1.702 121.487 119.914 -0.215 0.000 2.427 141 V HA 0.608 4.729 4.120 0.001 0.000 0.286 141 V C -0.352 175.589 176.094 -0.255 0.000 1.034 141 V CA -0.402 61.700 62.300 -0.329 0.000 0.893 141 V CB 0.915 32.366 31.823 -0.620 0.000 0.982 141 V HN 0.300 nan 8.190 nan 0.000 0.452 142 I N 4.060 124.555 120.570 -0.126 0.000 2.608 142 I HA 0.860 5.030 4.170 0.001 0.000 0.295 142 I C 0.509 176.854 176.117 0.380 0.000 1.049 142 I CA -0.581 60.705 61.300 -0.023 0.000 1.063 142 I CB 2.330 40.010 38.000 -0.533 0.000 1.248 142 I HN 0.906 nan 8.210 nan 0.000 0.424 143 G N 4.761 113.842 108.800 0.469 0.000 2.612 143 G HA2 0.763 4.724 3.960 0.001 0.000 0.298 143 G HA3 0.763 4.724 3.960 0.001 0.000 0.298 143 G C -2.006 173.040 174.900 0.243 0.000 1.336 143 G CA -0.553 44.800 45.100 0.422 0.000 0.953 143 G HN 0.548 nan 8.290 nan 0.000 0.482 144 L N 0.827 122.165 121.223 0.192 0.000 2.493 144 L HA 0.861 5.202 4.340 0.001 0.000 0.265 144 L C -0.208 176.564 176.870 -0.164 0.000 0.954 144 L CA -0.430 54.443 54.840 0.055 0.000 0.844 144 L CB 2.154 44.339 42.059 0.209 0.000 1.302 144 L HN 0.919 nan 8.230 nan 0.000 0.405 145 G N 2.630 111.310 108.800 -0.200 0.000 2.667 145 G HA2 0.557 4.517 3.960 0.001 0.000 0.298 145 G HA3 0.557 4.517 3.960 0.001 0.000 0.298 145 G C -2.367 172.459 174.900 -0.122 0.000 1.377 145 G CA -0.471 44.482 45.100 -0.244 0.000 0.964 145 G HN 0.426 nan 8.290 nan 0.000 0.493 146 F N 2.305 122.099 119.950 -0.259 0.000 2.449 146 F HA 0.645 5.172 4.527 0.001 0.000 0.342 146 F C 0.862 176.671 175.800 0.016 0.000 1.127 146 F CA 0.291 58.242 58.000 -0.081 0.000 0.975 146 F CB 1.702 40.725 39.000 0.038 0.000 1.146 146 F HN 0.895 nan 8.300 nan 0.000 0.444 147 S N 3.768 119.109 115.700 -0.598 0.000 4.150 147 S HA -0.393 4.078 4.470 0.001 0.000 0.575 147 S C 1.811 176.320 174.600 -0.152 0.000 1.878 147 S CA 1.606 59.515 58.200 -0.486 0.000 4.245 147 S CB -1.698 60.976 63.200 -0.877 0.000 0.231 147 S HN 1.000 nan 8.310 nan 0.000 0.469 148 N N 1.668 120.316 118.700 -0.086 0.000 2.192 148 N HA -0.126 4.615 4.740 0.001 0.000 0.188 148 N C 1.700 177.260 175.510 0.084 0.000 1.013 148 N CA 1.949 55.008 53.050 0.016 0.000 0.863 148 N CB -0.926 37.552 38.487 -0.015 0.000 0.990 148 N HN 0.628 nan 8.380 nan 0.000 0.430 149 G N 0.002 108.811 108.800 0.015 0.000 2.408 149 G HA2 0.005 3.965 3.960 0.001 0.000 0.215 149 G HA3 0.005 3.965 3.960 0.001 0.000 0.215 149 G C 1.593 176.383 174.900 -0.183 0.000 1.156 149 G CA 0.686 45.706 45.100 -0.134 0.000 0.793 149 G HN 0.448 nan 8.290 nan 0.000 0.535 150 A N 1.145 123.889 122.820 -0.126 0.000 2.067 150 A HA -0.023 4.297 4.320 0.001 0.000 0.219 150 A C 2.197 179.714 177.584 -0.112 0.000 1.158 150 A CA 1.610 53.566 52.037 -0.136 0.000 0.661 150 A CB -0.268 18.668 19.000 -0.106 0.000 0.801 150 A HN 0.330 nan 8.150 nan 0.000 0.452 151 N N -0.029 118.649 118.700 -0.037 0.000 2.207 151 N HA -0.055 4.685 4.740 0.001 0.000 0.182 151 N C 1.542 177.011 175.510 -0.067 0.000 1.020 151 N CA 0.924 53.986 53.050 0.020 0.000 0.858 151 N CB -0.326 38.272 38.487 0.185 0.000 0.991 151 N HN 0.393 nan 8.380 nan 0.000 0.427 152 I N 1.014 121.543 120.570 -0.069 0.000 2.439 152 I HA -0.091 4.079 4.170 0.001 0.000 0.251 152 I C 1.779 177.773 176.117 -0.204 0.000 1.139 152 I CA 0.644 61.839 61.300 -0.174 0.000 1.438 152 I CB -0.336 37.587 38.000 -0.128 0.000 1.085 152 I HN 0.013 nan 8.210 nan 0.000 0.427 153 L N 1.377 122.456 121.223 -0.241 0.000 2.095 153 L HA 0.050 4.391 4.340 0.001 0.000 0.204 153 L C 2.573 179.277 176.870 -0.276 0.000 1.080 153 L CA 2.111 56.768 54.840 -0.305 0.000 0.759 153 L CB -1.070 40.774 42.059 -0.359 0.000 0.914 153 L HN 0.175 nan 8.230 nan 0.000 0.439 154 A N -0.103 122.596 122.820 -0.203 0.000 1.892 154 A HA -0.319 4.002 4.320 0.001 0.000 0.218 154 A C 2.223 179.749 177.584 -0.096 0.000 1.188 154 A CA 2.152 54.097 52.037 -0.154 0.000 0.631 154 A CB -1.151 17.775 19.000 -0.123 0.000 0.822 154 A HN 0.616 nan 8.150 nan 0.000 0.447 155 N N -0.318 118.342 118.700 -0.067 0.000 2.223 155 N HA -0.122 4.619 4.740 0.001 0.000 0.185 155 N C 1.437 176.937 175.510 -0.017 0.000 1.016 155 N CA 1.568 54.617 53.050 -0.001 0.000 0.863 155 N CB -0.290 38.184 38.487 -0.022 0.000 0.983 155 N HN 0.196 nan 8.380 nan 0.000 0.429 156 V N 0.906 120.789 119.914 -0.051 0.000 2.295 156 V HA -0.220 3.901 4.120 0.001 0.000 0.246 156 V C 2.290 178.398 176.094 0.024 0.000 1.049 156 V CA 1.358 63.663 62.300 0.007 0.000 1.024 156 V CB -0.673 31.181 31.823 0.051 0.000 0.648 156 V HN 0.353 nan 8.190 nan 0.000 0.447 157 L N -0.697 120.491 121.223 -0.060 0.000 2.089 157 L HA -0.263 4.078 4.340 0.001 0.000 0.213 157 L C 2.337 179.216 176.870 0.014 0.000 1.079 157 L CA 1.793 56.614 54.840 -0.031 0.000 0.758 157 L CB -0.608 41.387 42.059 -0.106 0.000 0.891 157 L HN 0.308 nan 8.230 nan 0.000 0.433 158 I N -1.099 119.480 120.570 0.016 0.000 2.333 158 I HA -0.158 4.012 4.170 0.001 0.000 0.246 158 I C 2.438 178.582 176.117 0.046 0.000 1.106 158 I CA 0.933 62.258 61.300 0.043 0.000 1.411 158 I CB -0.077 37.971 38.000 0.080 0.000 1.082 158 I HN 0.189 nan 8.210 nan 0.000 0.420 159 E N 0.231 120.456 120.200 0.042 0.000 2.276 159 E HA 0.027 4.378 4.350 0.001 0.000 0.193 159 E C 0.449 177.075 176.600 0.043 0.000 0.983 159 E CA 0.545 56.966 56.400 0.035 0.000 0.861 159 E CB 0.230 29.943 29.700 0.022 0.000 0.817 159 E HN 0.462 nan 8.360 nan 0.000 0.485 160 Q N 0.973 120.810 119.800 0.062 0.000 2.851 160 Q HA 0.190 4.531 4.340 0.001 0.000 0.331 160 Q C -2.058 173.995 176.000 0.088 0.000 0.979 160 Q CA -1.471 54.376 55.803 0.074 0.000 0.955 160 Q CB 1.284 30.081 28.738 0.098 0.000 1.298 160 Q HN 0.084 nan 8.270 nan 0.000 0.432 161 P HA -0.127 nan 4.420 nan 0.000 0.225 161 P C 0.466 177.815 177.300 0.081 0.000 1.148 161 P CA 1.071 64.212 63.100 0.069 0.000 0.779 161 P CB 0.518 32.247 31.700 0.048 0.000 0.780 162 E N -1.365 118.876 120.200 0.069 0.000 2.481 162 E HA 0.059 4.410 4.350 0.001 0.000 0.198 162 E C 1.526 178.155 176.600 0.049 0.000 1.027 162 E CA -0.275 56.158 56.400 0.055 0.000 0.900 162 E CB -0.090 29.631 29.700 0.035 0.000 0.993 162 E HN 0.090 nan 8.360 nan 0.000 0.482 163 L N 0.062 121.330 121.223 0.075 0.000 2.049 163 L HA 0.083 4.424 4.340 0.001 0.000 0.203 163 L C 0.303 177.129 176.870 -0.073 0.000 1.074 163 L CA 1.452 56.295 54.840 0.005 0.000 0.749 163 L CB 0.022 42.095 42.059 0.024 0.000 0.907 163 L HN -0.126 nan 8.230 nan 0.000 0.439 164 F N 0.166 120.113 119.950 -0.005 0.000 2.384 164 F HA 0.168 4.695 4.527 0.001 0.000 0.338 164 F C 1.353 177.143 175.800 -0.017 0.000 1.103 164 F CA 0.092 58.081 58.000 -0.018 0.000 1.157 164 F CB 0.839 39.827 39.000 -0.020 0.000 1.167 164 F HN 0.037 nan 8.300 nan 0.000 0.529 165 D N 0.983 121.448 120.400 0.109 0.000 2.259 165 D HA 0.267 4.908 4.640 0.001 0.000 0.216 165 D C -0.144 176.206 176.300 0.083 0.000 0.961 165 D CA 0.644 54.689 54.000 0.074 0.000 0.878 165 D CB 0.351 41.157 40.800 0.010 0.000 1.009 165 D HN 0.453 nan 8.370 nan 0.000 0.490 166 A N -0.086 122.747 122.820 0.021 0.000 2.475 166 A HA 0.845 5.166 4.320 0.001 0.000 0.301 166 A C -1.509 176.152 177.584 0.129 0.000 1.059 166 A CA -0.523 51.532 52.037 0.029 0.000 0.710 166 A CB 1.811 20.560 19.000 -0.418 0.000 1.288 166 A HN 0.105 nan 8.150 nan 0.000 0.408 167 A N 0.502 123.402 122.820 0.133 0.000 2.488 167 A HA 0.713 5.033 4.320 0.001 0.000 0.298 167 A C -0.942 176.574 177.584 -0.113 0.000 1.044 167 A CA -0.094 51.917 52.037 -0.043 0.000 0.693 167 A CB 1.403 20.258 19.000 -0.243 0.000 1.272 167 A HN 2.283 nan 8.150 nan 0.000 0.402 168 V N 3.981 123.830 119.914 -0.108 0.000 2.417 168 V HA 0.789 4.910 4.120 0.001 0.000 0.291 168 V C -0.701 175.294 176.094 -0.165 0.000 1.024 168 V CA -0.463 61.712 62.300 -0.207 0.000 0.861 168 V CB 0.641 32.357 31.823 -0.178 0.000 0.985 168 V HN 0.810 nan 8.190 nan 0.000 0.436 172 P HA 0.217 nan 4.420 nan 0.000 0.274 172 P C -0.028 177.279 177.300 0.011 0.000 1.246 172 P CA -0.533 62.548 63.100 -0.031 0.000 0.795 172 P CB 2.144 33.791 31.700 -0.089 0.000 1.006 173 L N 2.077 123.330 121.223 0.050 0.000 2.504 173 L HA 0.429 4.769 4.340 0.001 0.000 0.265 173 L C -1.378 175.523 176.870 0.051 0.000 0.975 173 L CA -0.610 54.265 54.840 0.058 0.000 0.864 173 L CB 0.850 42.989 42.059 0.133 0.000 1.212 173 L HN 0.220 nan 8.230 nan 0.000 0.416 174 I N 6.956 127.468 120.570 -0.096 0.000 2.410 174 I HA 0.346 4.517 4.170 0.001 0.000 0.286 174 I C -1.686 174.219 176.117 -0.353 0.000 1.009 174 I CA -1.452 59.686 61.300 -0.269 0.000 1.111 174 I CB 2.063 39.808 38.000 -0.425 0.000 1.262 174 I HN 0.412 nan 8.210 nan 0.000 0.443 175 P HA 0.038 nan 4.420 nan 0.000 0.234 175 P C 0.104 177.341 177.300 -0.105 0.000 1.175 175 P CA 0.747 63.718 63.100 -0.215 0.000 0.801 175 P CB 0.206 31.767 31.700 -0.232 0.000 0.891 176 F N -0.429 119.493 119.950 -0.047 0.000 2.518 176 F HA 0.681 5.208 4.527 0.001 0.000 0.338 176 F C -0.040 175.751 175.800 -0.015 0.000 1.065 176 F CA -1.816 56.168 58.000 -0.027 0.000 1.012 176 F CB 0.406 39.398 39.000 -0.013 0.000 1.297 176 F HN -0.373 nan 8.300 nan 0.000 0.489 177 E N 1.373 121.728 120.200 0.258 0.000 2.113 177 E HA 0.354 4.705 4.350 0.001 0.000 0.273 177 E C -2.568 174.191 176.600 0.266 0.000 0.924 177 E CA -2.003 54.481 56.400 0.140 0.000 0.764 177 E CB 1.070 30.820 29.700 0.083 0.000 1.104 177 E HN 0.364 nan 8.360 nan 0.000 0.406 178 P HA 0.003 nan 4.420 nan 0.000 0.271 178 P C -1.149 176.228 177.300 0.130 0.000 1.216 178 P CA -0.450 62.796 63.100 0.242 0.000 0.771 178 P CB 0.465 32.245 31.700 0.133 0.000 0.864 179 K N 3.015 123.479 120.400 0.107 0.000 2.270 179 K HA 0.384 4.704 4.320 0.001 0.000 0.276 179 K C -0.178 176.454 176.600 0.053 0.000 1.023 179 K CA -0.120 56.204 56.287 0.060 0.000 0.955 179 K CB 0.205 32.728 32.500 0.038 0.000 0.975 179 K HN 0.213 nan 8.250 nan 0.000 0.471 180 I N 1.638 122.232 120.570 0.039 0.000 2.330 180 I HA 0.255 4.425 4.170 0.001 0.000 0.289 180 I C -0.288 175.846 176.117 0.028 0.000 1.001 180 I CA -0.247 61.073 61.300 0.033 0.000 1.193 180 I CB 0.814 38.830 38.000 0.027 0.000 1.345 180 I HN 0.637 nan 8.210 nan 0.000 0.461 181 S N 7.956 123.673 115.700 0.029 0.000 2.536 181 S HA 0.695 5.165 4.470 0.001 0.000 0.298 181 S C -2.588 172.028 174.600 0.027 0.000 1.083 181 S CA -1.358 56.858 58.200 0.026 0.000 0.995 181 S CB 2.001 65.217 63.200 0.027 0.000 1.058 181 S HN 0.344 nan 8.310 nan 0.000 0.488 182 P HA 0.317 nan 4.420 nan 0.000 0.276 182 P C -0.868 176.451 177.300 0.031 0.000 1.230 182 P CA -0.225 62.890 63.100 0.026 0.000 0.776 182 P CB 0.766 32.479 31.700 0.022 0.000 0.888 183 A N 4.374 127.215 122.820 0.035 0.000 2.301 183 A HA 0.402 4.723 4.320 0.001 0.000 0.287 183 A C 0.126 177.734 177.584 0.040 0.000 1.274 183 A CA -0.560 51.503 52.037 0.043 0.000 0.865 183 A CB 0.192 19.222 19.000 0.050 0.000 1.324 183 A HN 0.474 nan 8.150 nan 0.000 0.508 184 K N 0.216 120.644 120.400 0.046 0.000 2.205 184 K HA 0.308 4.628 4.320 0.001 0.000 0.279 184 K C -2.131 174.494 176.600 0.041 0.000 1.027 184 K CA -1.472 54.838 56.287 0.039 0.000 0.932 184 K CB 0.757 33.281 32.500 0.040 0.000 1.032 184 K HN 0.255 nan 8.250 nan 0.000 0.466 185 P HA -0.176 nan 4.420 nan 0.000 0.223 185 P C 0.783 178.104 177.300 0.035 0.000 1.144 185 P CA 1.174 64.292 63.100 0.029 0.000 0.783 185 P CB 0.121 31.833 31.700 0.020 0.000 0.771 186 T N -5.264 109.315 114.554 0.041 0.000 3.081 186 T HA 0.114 4.465 4.350 0.001 0.000 0.250 186 T C 1.000 175.751 174.700 0.085 0.000 1.100 186 T CA -0.261 61.868 62.100 0.048 0.000 1.038 186 T CB -0.273 68.620 68.868 0.042 0.000 0.962 186 T HN -0.073 nan 8.240 nan 0.000 0.516 187 R N 1.884 122.436 120.500 0.088 0.000 2.583 187 R HA 0.219 4.559 4.340 0.001 0.000 0.274 187 R C -0.251 176.134 176.300 0.141 0.000 0.998 187 R CA 0.489 56.659 56.100 0.116 0.000 1.081 187 R CB 0.332 30.691 30.300 0.098 0.000 0.940 187 R HN 0.421 nan 8.270 nan 0.000 0.413 188 R N 1.560 122.184 120.500 0.207 0.000 2.532 188 R HA 0.334 4.675 4.340 0.001 0.000 0.297 188 R C -1.015 175.527 176.300 0.403 0.000 0.984 188 R CA -0.628 55.653 56.100 0.301 0.000 0.884 188 R CB 2.236 32.718 30.300 0.304 0.000 1.182 188 R HN 0.392 nan 8.270 nan 0.000 0.442 189 V N 3.956 124.018 119.914 0.247 0.000 2.680 189 V HA 0.623 4.743 4.120 0.001 0.000 0.309 189 V C -1.561 174.392 176.094 -0.235 0.000 1.052 189 V CA -0.930 61.388 62.300 0.030 0.000 0.908 189 V CB 1.874 33.664 31.823 -0.054 0.000 1.001 189 V HN 0.607 nan 8.190 nan 0.000 0.431 190 L N 7.062 127.887 121.223 -0.662 0.000 2.305 190 L HA 0.698 5.039 4.340 0.001 0.000 0.284 190 L C -0.682 175.927 176.870 -0.435 0.000 1.013 190 L CA -0.084 54.327 54.840 -0.714 0.000 0.819 190 L CB 1.128 42.428 42.059 -1.265 0.000 1.227 190 L HN 0.708 nan 8.230 nan 0.000 0.417 191 I N 4.154 124.514 120.570 -0.351 0.000 2.377 191 I HA 0.477 4.648 4.170 0.001 0.000 0.293 191 I C 0.050 175.929 176.117 -0.397 0.000 0.987 191 I CA -0.428 60.664 61.300 -0.347 0.000 1.185 191 I CB 1.955 39.745 38.000 -0.351 0.000 1.341 191 I HN 0.708 nan 8.210 nan 0.000 0.455 192 T N 2.892 117.229 114.554 -0.362 0.000 2.829 192 T HA 0.917 5.268 4.350 0.001 0.000 0.280 192 T C -0.580 173.756 174.700 -0.605 0.000 0.999 192 T CA -0.688 61.190 62.100 -0.371 0.000 0.983 192 T CB 2.015 70.794 68.868 -0.149 0.000 0.968 192 T HN 0.804 nan 8.240 nan 0.000 0.446 193 A N 1.594 123.985 122.820 -0.715 0.000 2.612 193 A HA 0.912 5.233 4.320 0.001 0.000 0.293 193 A C -0.136 177.088 177.584 -0.599 0.000 1.075 193 A CA -0.673 50.845 52.037 -0.864 0.000 0.680 193 A CB 1.261 19.726 19.000 -0.892 0.000 1.279 193 A HN 1.388 nan 8.150 nan 0.000 0.411 194 G N -0.544 108.047 108.800 -0.349 0.000 2.371 194 G HA2 0.509 4.469 3.960 0.001 0.000 0.326 194 G HA3 0.509 4.469 3.960 0.001 0.000 0.326 194 G C 0.297 175.261 174.900 0.107 0.000 1.127 194 G CA 0.153 45.076 45.100 -0.295 0.000 0.885 194 G HN 0.904 nan 8.290 nan 0.000 0.477 195 E N 0.766 121.022 120.200 0.094 0.000 2.478 195 E HA 0.048 4.398 4.350 0.001 0.000 0.194 195 E C 0.967 177.601 176.600 0.057 0.000 1.045 195 E CA 0.119 56.571 56.400 0.087 0.000 0.868 195 E CB 0.352 30.003 29.700 -0.083 0.000 0.885 195 E HN 0.415 nan 8.360 nan 0.000 0.505 196 R N 1.251 121.804 120.500 0.089 0.000 2.727 196 R HA 0.118 4.459 4.340 0.001 0.000 0.410 196 R C -0.705 175.663 176.300 0.113 0.000 1.101 196 R CA -0.302 55.848 56.100 0.084 0.000 1.045 196 R CB 0.464 30.809 30.300 0.074 0.000 1.380 196 R HN 0.024 nan 8.270 nan 0.000 0.587 197 D N 1.756 122.243 120.400 0.145 0.000 2.336 197 D HA 0.057 4.698 4.640 0.001 0.000 0.249 197 D C -1.337 175.028 176.300 0.110 0.000 1.213 197 D CA -2.121 51.991 54.000 0.187 0.000 0.870 197 D CB 1.499 42.469 40.800 0.283 0.000 1.076 197 D HN 0.057 nan 8.370 nan 0.000 0.483 198 P HA -0.003 nan 4.420 nan 0.000 0.233 198 P C 1.398 178.690 177.300 -0.014 0.000 1.167 198 P CA 0.472 63.585 63.100 0.022 0.000 0.770 198 P CB 0.507 32.213 31.700 0.010 0.000 0.837 199 I N -1.122 119.418 120.570 -0.050 0.000 3.228 199 I HA 0.015 4.185 4.170 0.001 0.000 0.279 199 I C 0.457 176.570 176.117 -0.006 0.000 1.221 199 I CA 0.504 61.742 61.300 -0.104 0.000 1.458 199 I CB 0.166 37.943 38.000 -0.372 0.000 1.105 199 I HN -0.117 nan 8.210 nan 0.000 0.445 200 C N 2.328 121.670 119.300 0.070 0.000 2.521 200 C HA 0.390 4.851 4.460 0.001 0.000 0.291 200 C C -2.354 172.691 174.990 0.092 0.000 1.074 200 C CA -1.684 57.390 59.018 0.093 0.000 1.495 200 C CB -0.295 27.538 27.740 0.155 0.000 1.862 200 C HN 0.046 nan 8.230 nan 0.000 0.418 201 P HA 0.023 nan 4.420 nan 0.000 0.262 201 P C 1.129 178.480 177.300 0.086 0.000 1.182 201 P CA 0.511 63.641 63.100 0.049 0.000 0.761 201 P CB 0.677 32.386 31.700 0.016 0.000 0.795 202 V N 2.833 122.802 119.914 0.093 0.000 2.282 202 V HA -0.283 3.838 4.120 0.001 0.000 0.249 202 V C 2.341 178.515 176.094 0.133 0.000 1.057 202 V CA 1.844 64.226 62.300 0.136 0.000 1.032 202 V CB -0.849 30.945 31.823 -0.048 0.000 0.645 202 V HN 0.583 nan 8.190 nan 0.000 0.447 203 Q N -0.776 119.053 119.800 0.048 0.000 2.226 203 Q HA -0.089 4.252 4.340 0.001 0.000 0.204 203 Q C 2.175 178.197 176.000 0.037 0.000 0.975 203 Q CA 1.418 57.241 55.803 0.033 0.000 0.866 203 Q CB -0.304 28.436 28.738 0.003 0.000 0.915 203 Q HN 0.582 nan 8.270 nan 0.000 0.440 204 L N -0.328 120.913 121.223 0.030 0.000 2.131 204 L HA -0.092 4.249 4.340 0.001 0.000 0.206 204 L C 2.258 179.127 176.870 -0.001 0.000 1.087 204 L CA 1.007 55.843 54.840 -0.007 0.000 0.767 204 L CB -0.437 41.600 42.059 -0.036 0.000 0.917 204 L HN 0.143 nan 8.230 nan 0.000 0.441 205 T N -0.562 114.023 114.554 0.051 0.000 2.708 205 T HA -0.230 4.120 4.350 0.001 0.000 0.266 205 T C 1.931 176.666 174.700 0.059 0.000 1.037 205 T CA 1.384 63.497 62.100 0.022 0.000 1.146 205 T CB -0.076 68.820 68.868 0.046 0.000 0.865 205 T HN 0.058 nan 8.240 nan 0.000 0.435 206 K N 1.112 121.621 120.400 0.182 0.000 2.097 206 K HA 0.070 4.391 4.320 0.001 0.000 0.206 206 K C 2.212 178.854 176.600 0.070 0.000 1.049 206 K CA 1.187 57.586 56.287 0.187 0.000 0.933 206 K CB -0.406 32.192 32.500 0.162 0.000 0.717 206 K HN 0.312 nan 8.250 nan 0.000 0.442 207 A N -0.015 122.823 122.820 0.031 0.000 1.903 207 A HA -0.025 4.296 4.320 0.001 0.000 0.213 207 A C 1.959 179.522 177.584 -0.034 0.000 1.185 207 A CA 0.854 52.888 52.037 -0.005 0.000 0.628 207 A CB -0.580 18.409 19.000 -0.018 0.000 0.830 207 A HN 0.280 nan 8.150 nan 0.000 0.446 208 L N 0.488 121.675 121.223 -0.060 0.000 2.013 208 L HA -0.218 4.123 4.340 0.001 0.000 0.212 208 L C 2.194 179.023 176.870 -0.067 0.000 1.073 208 L CA 2.622 57.408 54.840 -0.089 0.000 0.753 208 L CB -0.773 41.216 42.059 -0.117 0.000 0.890 208 L HN 0.585 nan 8.230 nan 0.000 0.432 209 E N -0.459 119.707 120.200 -0.056 0.000 2.068 209 E HA -0.345 4.005 4.350 0.001 0.000 0.207 209 E C 2.053 178.641 176.600 -0.020 0.000 1.032 209 E CA 2.304 58.678 56.400 -0.043 0.000 0.839 209 E CB -0.073 29.620 29.700 -0.012 0.000 0.758 209 E HN 0.626 nan 8.360 nan 0.000 0.457 210 E N -0.331 119.866 120.200 -0.005 0.000 2.150 210 E HA -0.099 4.251 4.350 0.001 0.000 0.193 210 E C 2.143 178.741 176.600 -0.004 0.000 0.985 210 E CA 1.108 57.509 56.400 0.002 0.000 0.814 210 E CB 0.061 29.767 29.700 0.009 0.000 0.752 210 E HN 0.090 nan 8.360 nan 0.000 0.466 211 S N 0.472 116.163 115.700 -0.015 0.000 2.348 211 S HA -0.130 4.341 4.470 0.001 0.000 0.221 211 S C 1.938 176.532 174.600 -0.009 0.000 1.033 211 S CA 0.876 59.069 58.200 -0.012 0.000 1.010 211 S CB -0.301 62.883 63.200 -0.027 0.000 0.891 211 S HN 0.196 nan 8.310 nan 0.000 0.442 212 L N 1.266 122.476 121.223 -0.022 0.000 2.079 212 L HA -0.136 4.204 4.340 0.001 0.000 0.210 212 L C 2.551 179.420 176.870 -0.002 0.000 1.081 212 L CA 1.268 56.097 54.840 -0.018 0.000 0.752 212 L CB -0.438 41.597 42.059 -0.040 0.000 0.896 212 L HN 0.277 nan 8.230 nan 0.000 0.433 213 K N 0.146 120.545 120.400 -0.002 0.000 2.209 213 K HA -0.134 4.187 4.320 0.001 0.000 0.204 213 K C 1.940 178.548 176.600 0.013 0.000 1.048 213 K CA 1.091 57.383 56.287 0.008 0.000 0.940 213 K CB 0.021 32.526 32.500 0.009 0.000 0.729 213 K HN 0.306 nan 8.250 nan 0.000 0.451 214 A N 0.217 123.044 122.820 0.011 0.000 2.123 214 A HA -0.039 4.282 4.320 0.001 0.000 0.214 214 A C 1.646 179.240 177.584 0.017 0.000 1.152 214 A CA 0.508 52.553 52.037 0.014 0.000 0.728 214 A CB -0.050 18.957 19.000 0.013 0.000 0.814 214 A HN 0.338 nan 8.150 nan 0.000 0.464 215 Q N -0.953 118.857 119.800 0.018 0.000 2.378 215 Q HA 0.303 4.644 4.340 0.001 0.000 0.205 215 Q C 0.919 176.934 176.000 0.025 0.000 0.954 215 Q CA 0.494 56.311 55.803 0.022 0.000 0.901 215 Q CB 0.054 28.806 28.738 0.024 0.000 0.981 215 Q HN 0.778 nan 8.270 nan 0.000 0.483 216 G N -1.324 107.491 108.800 0.025 0.000 2.434 216 G HA2 0.226 4.187 3.960 0.001 0.000 0.671 216 G HA3 0.226 4.187 3.960 0.001 0.000 0.671 216 G C -0.034 174.887 174.900 0.036 0.000 1.280 216 G CA -0.719 44.398 45.100 0.028 0.000 0.975 216 G HN 0.668 nan 8.290 nan 0.000 0.510 217 G N -1.976 106.848 108.800 0.039 0.000 2.693 217 G HA2 0.444 4.405 3.960 0.001 0.000 0.226 217 G HA3 0.444 4.405 3.960 0.001 0.000 0.226 217 G C 0.473 175.405 174.900 0.054 0.000 1.354 217 G CA 0.933 46.064 45.100 0.052 0.000 0.873 217 G HN 2.908 nan 8.290 nan 0.000 0.562 218 T N -2.951 111.647 114.554 0.075 0.000 2.952 218 T HA 0.785 5.135 4.350 0.001 0.000 0.286 218 T C -0.363 174.385 174.700 0.081 0.000 1.024 218 T CA -0.193 61.953 62.100 0.077 0.000 1.029 218 T CB 2.214 71.138 68.868 0.094 0.000 1.094 218 T HN 1.683 nan 8.240 nan 0.000 0.515 219 V N 1.140 121.087 119.914 0.055 0.000 2.733 219 V HA 0.626 4.747 4.120 0.001 0.000 0.306 219 V C -0.640 175.459 176.094 0.009 0.000 1.084 219 V CA -0.823 61.487 62.300 0.018 0.000 0.905 219 V CB 1.670 33.487 31.823 -0.010 0.000 1.010 219 V HN 1.111 nan 8.190 nan 0.000 0.424 220 E N 2.040 122.221 120.200 -0.031 0.000 2.248 220 E HA 0.683 5.033 4.350 0.001 0.000 0.267 220 E C -1.276 175.245 176.600 -0.133 0.000 0.877 220 E CA -0.441 55.936 56.400 -0.038 0.000 0.759 220 E CB 2.177 31.882 29.700 0.008 0.000 1.182 220 E HN 0.706 nan 8.360 nan 0.000 0.418 221 T N 2.571 117.043 114.554 -0.137 0.000 2.807 221 T HA 0.392 4.743 4.350 0.001 0.000 0.279 221 T C -0.782 173.746 174.700 -0.286 0.000 0.993 221 T CA -0.570 61.342 62.100 -0.313 0.000 0.970 221 T CB 1.377 69.989 68.868 -0.428 0.000 0.950 221 T HN 0.217 nan 8.240 nan 0.000 0.441 222 V N 3.603 123.311 119.914 -0.344 0.000 2.384 222 V HA 0.442 4.562 4.120 0.001 0.000 0.287 222 V C -0.861 175.078 176.094 -0.259 0.000 1.020 222 V CA -0.964 61.235 62.300 -0.168 0.000 0.850 222 V CB 0.901 32.683 31.823 -0.068 0.000 0.987 222 V HN 0.839 nan 8.190 nan 0.000 0.436 223 W N 3.545 124.830 121.300 -0.024 0.000 2.415 223 W HA 0.704 5.365 4.660 0.001 0.000 0.355 223 W C 0.206 176.741 176.519 0.028 0.000 1.161 223 W CA -0.192 57.115 57.345 -0.062 0.000 1.315 223 W CB 1.031 30.455 29.460 -0.060 0.000 1.261 223 W HN 0.790 nan 8.180 nan 0.000 0.636 224 H N -1.221 118.026 119.070 0.294 0.000 2.928 224 H HA 0.602 5.158 4.556 0.001 0.000 0.371 224 H C -2.787 172.659 175.328 0.196 0.000 1.186 224 H CA -2.658 53.509 56.048 0.199 0.000 1.134 224 H CB 0.979 30.828 29.762 0.145 0.000 1.824 224 H HN -0.031 nan 8.280 nan 0.000 0.554 225 P HA 0.365 nan 4.420 nan 0.000 0.282 225 P C 0.449 177.948 177.300 0.333 0.000 1.286 225 P CA 0.989 64.204 63.100 0.193 0.000 0.777 225 P CB 0.222 32.008 31.700 0.143 0.000 1.184 226 G N -2.087 106.854 108.800 0.235 0.000 2.710 226 G HA2 0.220 4.181 3.960 0.001 0.000 0.668 226 G HA3 0.220 4.181 3.960 0.001 0.000 0.668 226 G C -0.019 175.065 174.900 0.307 0.000 1.320 226 G CA -0.423 44.866 45.100 0.315 0.000 0.860 226 G HN 0.749 nan 8.290 nan 0.000 0.538 227 G N -2.389 106.621 108.800 0.351 0.000 2.945 227 G HA2 0.484 4.445 3.960 0.001 0.000 0.156 227 G HA3 0.484 4.445 3.960 0.001 0.000 0.156 227 G C 0.777 175.902 174.900 0.374 0.000 1.375 227 G CA 0.911 46.181 45.100 0.284 0.000 1.039 227 G HN 1.185 nan 8.290 nan 0.000 0.586 228 H N 0.646 119.804 119.070 0.147 0.000 2.555 228 H HA 0.096 4.653 4.556 0.001 0.000 0.269 228 H C 1.077 176.328 175.328 -0.129 0.000 0.988 228 H CA 0.547 56.601 56.048 0.009 0.000 1.178 228 H CB 0.020 29.803 29.762 0.035 0.000 1.373 228 H HN 0.434 nan 8.280 nan 0.000 0.588 229 E N 0.983 121.220 120.200 0.062 0.000 2.392 229 E HA -0.048 4.302 4.350 0.001 0.000 0.264 229 E C -0.345 176.233 176.600 -0.036 0.000 1.024 229 E CA -0.207 56.181 56.400 -0.022 0.000 0.903 229 E CB 0.848 30.560 29.700 0.020 0.000 0.963 229 E HN 0.356 nan 8.360 nan 0.000 0.432 230 I N 3.825 124.312 120.570 -0.138 0.000 2.436 230 I HA 0.070 4.240 4.170 0.001 0.000 0.289 230 I C 1.168 177.231 176.117 -0.091 0.000 1.083 230 I CA -0.077 61.197 61.300 -0.044 0.000 1.372 230 I CB 0.308 38.179 38.000 -0.215 0.000 1.408 230 I HN 0.246 nan 8.210 nan 0.000 0.516 231 R N 3.698 124.119 120.500 -0.132 0.000 2.531 231 R HA 0.129 4.470 4.340 0.001 0.000 0.273 231 R C 1.496 177.753 176.300 -0.071 0.000 1.070 231 R CA -0.095 55.892 56.100 -0.188 0.000 1.112 231 R CB 1.074 31.150 30.300 -0.374 0.000 1.049 231 R HN 0.755 nan 8.270 nan 0.000 0.508 232 S N 1.187 116.855 115.700 -0.054 0.000 2.400 232 S HA -0.144 4.326 4.470 0.001 0.000 0.232 232 S C 1.982 176.595 174.600 0.021 0.000 1.025 232 S CA 1.363 59.558 58.200 -0.008 0.000 0.993 232 S CB -0.460 62.736 63.200 -0.006 0.000 0.808 232 S HN 0.822 nan 8.310 nan 0.000 0.478 233 G N 1.646 110.453 108.800 0.011 0.000 2.442 233 G HA2 -0.194 3.767 3.960 0.001 0.000 0.219 233 G HA3 -0.194 3.767 3.960 0.001 0.000 0.219 233 G C 1.410 176.352 174.900 0.069 0.000 1.141 233 G CA 0.912 46.038 45.100 0.043 0.000 0.763 233 G HN 0.732 nan 8.290 nan 0.000 0.554 234 E N 0.167 120.412 120.200 0.075 0.000 2.077 234 E HA -0.081 4.269 4.350 0.001 0.000 0.193 234 E C 2.482 179.152 176.600 0.116 0.000 0.989 234 E CA 0.717 57.177 56.400 0.100 0.000 0.800 234 E CB -0.171 29.609 29.700 0.134 0.000 0.746 234 E HN 0.512 nan 8.360 nan 0.000 0.452 235 I N 1.721 122.364 120.570 0.122 0.000 2.315 235 I HA -0.224 3.947 4.170 0.001 0.000 0.248 235 I C 1.813 178.032 176.117 0.169 0.000 1.117 235 I CA 0.839 62.256 61.300 0.196 0.000 1.404 235 I CB -0.225 37.897 38.000 0.202 0.000 1.071 235 I HN -0.027 nan 8.210 nan 0.000 0.419 236 D N 1.410 121.880 120.400 0.117 0.000 2.087 236 D HA -0.190 4.450 4.640 0.001 0.000 0.192 236 D C 2.309 178.674 176.300 0.109 0.000 0.993 236 D CA 1.799 55.858 54.000 0.099 0.000 0.828 236 D CB -0.343 40.502 40.800 0.076 0.000 0.968 236 D HN 0.325 nan 8.370 nan 0.000 0.448 237 A N 0.622 123.504 122.820 0.103 0.000 1.978 237 A HA -0.161 4.160 4.320 0.001 0.000 0.220 237 A C 2.543 180.217 177.584 0.150 0.000 1.170 237 A CA 1.349 53.450 52.037 0.106 0.000 0.636 237 A CB -0.753 18.285 19.000 0.063 0.000 0.810 237 A HN 0.160 nan 8.150 nan 0.000 0.448 238 V N -0.247 119.760 119.914 0.155 0.000 2.295 238 V HA -0.267 3.854 4.120 0.001 0.000 0.246 238 V C 2.659 178.885 176.094 0.220 0.000 1.049 238 V CA 2.263 64.687 62.300 0.207 0.000 1.024 238 V CB -0.750 31.226 31.823 0.253 0.000 0.648 238 V HN 0.534 nan 8.190 nan 0.000 0.447 239 R N -0.094 120.501 120.500 0.159 0.000 2.073 239 R HA -0.127 4.214 4.340 0.001 0.000 0.234 239 R C 2.478 178.842 176.300 0.106 0.000 1.134 239 R CA 1.599 57.763 56.100 0.106 0.000 0.952 239 R CB -0.943 29.403 30.300 0.076 0.000 0.850 239 R HN 0.598 nan 8.270 nan 0.000 0.433 240 G N 0.326 109.196 108.800 0.116 0.000 2.442 240 G HA2 -0.307 3.654 3.960 0.001 0.000 0.219 240 G HA3 -0.307 3.654 3.960 0.001 0.000 0.219 240 G C 1.245 176.225 174.900 0.133 0.000 1.141 240 G CA 0.541 45.703 45.100 0.102 0.000 0.763 240 G HN 0.311 nan 8.290 nan 0.000 0.554 241 F N 1.017 120.995 119.950 0.047 0.000 2.084 241 F HA 0.127 4.655 4.527 0.001 0.000 0.296 241 F C 2.256 178.121 175.800 0.108 0.000 1.111 241 F CA 1.123 59.161 58.000 0.064 0.000 1.224 241 F CB -0.116 38.920 39.000 0.061 0.000 0.991 241 F HN 0.014 nan 8.300 nan 0.000 0.471 242 L N 0.142 121.460 121.223 0.159 0.000 2.610 242 L HA 0.052 4.393 4.340 0.001 0.000 0.232 242 L C 2.446 179.343 176.870 0.044 0.000 1.149 242 L CA 0.497 55.389 54.840 0.088 0.000 0.872 242 L CB -0.943 41.166 42.059 0.084 0.000 0.992 242 L HN 0.254 nan 8.230 nan 0.000 0.447 243 A N 0.487 123.303 122.820 -0.008 0.000 2.070 243 A HA -0.098 4.222 4.320 0.001 0.000 0.220 243 A C 2.515 180.031 177.584 -0.114 0.000 1.159 243 A CA 1.407 53.419 52.037 -0.042 0.000 0.656 243 A CB -0.364 18.618 19.000 -0.030 0.000 0.800 243 A HN 0.384 nan 8.150 nan 0.000 0.453 244 A N -1.838 120.849 122.820 -0.222 0.000 2.121 244 A HA 0.010 4.331 4.320 0.001 0.000 0.218 244 A C 1.695 178.963 177.584 -0.526 0.000 1.154 244 A CA 1.206 52.991 52.037 -0.420 0.000 0.679 244 A CB -0.592 18.023 19.000 -0.641 0.000 0.795 244 A HN 0.621 nan 8.150 nan 0.000 0.458 245 Y N -1.063 119.126 120.300 -0.185 0.000 2.449 245 Y HA 0.416 4.967 4.550 0.001 0.000 0.254 245 Y C 1.444 177.264 175.900 -0.133 0.000 1.140 245 Y CA 0.294 58.291 58.100 -0.172 0.000 1.272 245 Y CB 0.353 38.680 38.460 -0.222 0.000 1.114 245 Y HN 0.483 nan 8.280 nan 0.000 0.525 246 G N 0.000 108.790 108.800 -0.017 0.000 5.446 246 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 246 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 246 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925