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 3b8o_1_F DATA FIRST_RESID 55 DATA SEQUENCE EWSSTAITDR PTVNXLGGYY SQQQFLRNLD VXXXXXXXXX PSVXDEAYKE DATA SEQUENCE FVXQLASWDT RREFWLQTDY YKQRXVGNSK ADAALLDEXI NNIQFIPGDF DATA SEQUENCE TRAVNDSVKL IAETAPDANN LLRQYVAFAS QRAASHLNDE LKGAWAARTI DATA SEQUENCE QXKAQVKRQE EVAKAIYDRR XNSIEQXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XQARLENLQA VGPAFDLDYD QNRAXLNTLN VGPTLDPRFQ DATA SEQUENCE TYRYLRTPEE PVKRD 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 55 E HA 0.000 nan 4.350 nan 0.000 0.291 55 E C 0.000 176.445 176.600 -0.258 0.000 1.382 55 E CA 0.000 56.343 56.400 -0.096 0.000 0.976 55 E CB 0.000 29.710 29.700 0.016 0.000 0.812 56 W N 2.228 123.547 121.300 0.031 0.000 2.950 56 W HA 0.630 5.265 4.660 -0.042 0.000 0.340 56 W C -0.300 176.234 176.519 0.025 0.000 1.139 56 W CA -0.535 56.826 57.345 0.027 0.000 1.188 56 W CB 1.863 31.341 29.460 0.031 0.000 1.426 56 W HN 0.002 nan 8.180 nan 0.000 0.531 57 S N 0.398 116.254 115.700 0.260 0.000 2.536 57 S HA 0.804 5.249 4.470 -0.042 0.000 0.271 57 S C -1.071 173.601 174.600 0.119 0.000 1.134 57 S CA -0.833 57.459 58.200 0.152 0.000 0.897 57 S CB 1.753 65.007 63.200 0.091 0.000 1.094 57 S HN 0.242 nan 8.310 nan 0.000 0.473 58 S N 1.201 116.951 115.700 0.084 0.000 2.638 58 S HA 0.861 5.306 4.470 -0.042 0.000 0.298 58 S C -0.645 173.982 174.600 0.045 0.000 1.111 58 S CA -0.567 57.666 58.200 0.055 0.000 1.027 58 S CB 1.582 64.803 63.200 0.035 0.000 1.064 58 S HN 0.856 nan 8.310 nan 0.000 0.525 59 T N 1.859 116.435 114.554 0.035 0.000 2.861 59 T HA 0.741 5.066 4.350 -0.042 0.000 0.287 59 T C -0.688 174.038 174.700 0.043 0.000 1.003 59 T CA -0.543 61.582 62.100 0.042 0.000 0.977 59 T CB 1.646 70.534 68.868 0.034 0.000 0.996 59 T HN 0.682 nan 8.240 nan 0.000 0.448 60 A N 2.831 125.707 122.820 0.093 0.000 2.356 60 A HA 0.922 5.217 4.320 -0.042 0.000 0.323 60 A C -0.877 176.830 177.584 0.206 0.000 1.119 60 A CA -0.807 51.318 52.037 0.147 0.000 0.790 60 A CB 0.848 20.008 19.000 0.268 0.000 1.273 60 A HN 0.853 nan 8.150 nan 0.000 0.452 61 I N 1.618 122.338 120.570 0.250 0.000 2.498 61 I HA 0.460 4.605 4.170 -0.042 0.000 0.290 61 I C 0.312 176.652 176.117 0.372 0.000 1.032 61 I CA -0.338 61.116 61.300 0.257 0.000 1.073 61 I CB 2.572 40.674 38.000 0.169 0.000 1.251 61 I HN 0.872 nan 8.210 nan 0.000 0.426 62 T N 0.740 115.547 114.554 0.421 0.000 2.927 62 T HA 0.740 5.065 4.350 -0.042 0.000 0.286 62 T C -1.013 173.904 174.700 0.363 0.000 1.040 62 T CA -0.677 61.697 62.100 0.456 0.000 1.010 62 T CB 2.717 71.962 68.868 0.628 0.000 1.177 62 T HN 0.534 nan 8.240 nan 0.000 0.546 63 D N -1.394 119.064 120.400 0.096 0.000 2.639 63 D HA 0.286 4.901 4.640 -0.042 0.000 0.271 63 D C -0.798 174.950 176.300 -0.919 0.000 1.254 63 D CA -0.814 52.947 54.000 -0.398 0.000 0.810 63 D CB 1.565 42.280 40.800 -0.141 0.000 1.351 63 D HN 0.716 nan 8.370 nan 0.000 0.427 64 R N 1.128 120.925 120.500 -1.171 0.000 2.697 64 R HA 0.243 4.558 4.340 -0.042 0.000 0.265 64 R C -1.853 174.263 176.300 -0.307 0.000 1.009 64 R CA -0.812 54.859 56.100 -0.716 0.000 1.099 64 R CB -0.498 29.588 30.300 -0.356 0.000 0.965 64 R HN 0.346 nan 8.270 nan 0.000 0.428 65 P HA 0.004 nan 4.420 nan 0.000 0.274 65 P C -0.214 177.023 177.300 -0.105 0.000 1.246 65 P CA -0.362 62.649 63.100 -0.148 0.000 0.795 65 P CB 0.647 32.297 31.700 -0.085 0.000 1.006 66 T N -2.301 112.182 114.554 -0.118 0.000 2.813 66 T HA 0.106 4.431 4.350 -0.042 0.000 0.297 66 T C 1.599 176.235 174.700 -0.107 0.000 1.036 66 T CA -0.627 61.410 62.100 -0.106 0.000 1.044 66 T CB -0.252 68.549 68.868 -0.111 0.000 0.993 66 T HN 0.120 nan 8.240 nan 0.000 0.535 67 V N 0.924 120.738 119.914 -0.167 0.000 2.332 67 V HA -0.132 3.963 4.120 -0.042 0.000 0.248 67 V C 1.745 177.683 176.094 -0.260 0.000 1.055 67 V CA 1.481 63.588 62.300 -0.321 0.000 1.038 67 V CB -1.226 30.282 31.823 -0.525 0.000 0.651 67 V HN 0.782 nan 8.190 nan 0.000 0.450 71 G N 1.287 110.073 108.800 -0.024 0.000 2.634 71 G HA2 -0.399 3.536 3.960 -0.042 0.000 0.309 71 G HA3 -0.399 3.536 3.960 -0.042 0.000 0.309 71 G C 0.925 175.812 174.900 -0.022 0.000 1.265 71 G CA 0.681 45.770 45.100 -0.017 0.000 0.998 71 G HN 0.470 nan 8.290 nan 0.000 0.551 72 G N -1.232 107.553 108.800 -0.025 0.000 2.471 72 G HA2 0.043 3.978 3.960 -0.042 0.000 0.219 72 G HA3 0.043 3.978 3.960 -0.042 0.000 0.219 72 G C 1.520 176.393 174.900 -0.045 0.000 1.125 72 G CA 1.654 46.740 45.100 -0.024 0.000 0.775 72 G HN 0.875 nan 8.290 nan 0.000 0.548 73 Y N 0.198 120.326 120.300 -0.286 0.000 2.256 73 Y HA -0.195 4.333 4.550 -0.037 0.000 0.288 73 Y C 2.273 178.064 175.900 -0.182 0.000 1.155 73 Y CA 1.518 59.400 58.100 -0.363 0.000 1.203 73 Y CB -0.271 37.601 38.460 -0.980 0.000 0.980 73 Y HN 0.308 nan 8.280 nan 0.000 0.530 74 Y N 0.589 120.752 120.300 -0.228 0.000 2.109 74 Y HA -0.203 4.323 4.550 -0.040 0.000 0.285 74 Y C 2.752 178.544 175.900 -0.180 0.000 1.131 74 Y CA 2.213 60.194 58.100 -0.199 0.000 1.121 74 Y CB -0.810 37.598 38.460 -0.087 0.000 0.987 74 Y HN 0.177 nan 8.280 nan 0.000 0.495 75 S N -0.232 115.459 115.700 -0.014 0.000 2.447 75 S HA -0.189 4.257 4.470 -0.042 0.000 0.233 75 S C 1.640 176.191 174.600 -0.082 0.000 1.006 75 S CA 1.274 59.438 58.200 -0.059 0.000 0.957 75 S CB -0.454 62.789 63.200 0.071 0.000 0.773 75 S HN 0.681 nan 8.310 nan 0.000 0.507 76 Q N 0.384 120.123 119.800 -0.102 0.000 2.163 76 Q HA 0.005 4.320 4.340 -0.042 0.000 0.198 76 Q C 2.283 178.287 176.000 0.006 0.000 0.954 76 Q CA 1.179 57.005 55.803 0.038 0.000 0.851 76 Q CB -0.205 28.550 28.738 0.029 0.000 0.928 76 Q HN 0.596 nan 8.270 nan 0.000 0.459 77 Q N 0.786 120.408 119.800 -0.296 0.000 2.123 77 Q HA -0.133 4.182 4.340 -0.042 0.000 0.199 77 Q C 2.002 177.858 176.000 -0.240 0.000 0.966 77 Q CA 1.298 56.906 55.803 -0.325 0.000 0.845 77 Q CB 0.165 28.534 28.738 -0.616 0.000 0.907 77 Q HN 0.228 nan 8.270 nan 0.000 0.439 78 Q N -0.742 118.867 119.800 -0.319 0.000 2.181 78 Q HA -0.169 4.146 4.340 -0.042 0.000 0.205 78 Q C 1.891 177.828 176.000 -0.105 0.000 0.980 78 Q CA 1.395 57.044 55.803 -0.256 0.000 0.862 78 Q CB -0.298 28.218 28.738 -0.370 0.000 0.905 78 Q HN 0.495 nan 8.270 nan 0.000 0.429 79 F N 0.813 120.654 119.950 -0.181 0.000 2.206 79 F HA -0.077 4.396 4.527 -0.089 0.000 0.298 79 F C 1.827 177.520 175.800 -0.179 0.000 1.090 79 F CA 0.808 58.717 58.000 -0.151 0.000 1.323 79 F CB -0.079 38.855 39.000 -0.110 0.000 1.028 79 F HN -0.072 nan 8.300 nan 0.000 0.492 80 L N -0.101 120.988 121.223 -0.223 0.000 2.217 80 L HA -0.064 4.251 4.340 -0.042 0.000 0.211 80 L C 2.538 179.245 176.870 -0.272 0.000 1.107 80 L CA 0.745 55.390 54.840 -0.324 0.000 0.783 80 L CB -0.578 41.411 42.059 -0.116 0.000 0.919 80 L HN 0.093 nan 8.230 nan 0.000 0.442 81 R N 0.610 120.986 120.500 -0.207 0.000 2.075 81 R HA -0.107 4.208 4.340 -0.042 0.000 0.232 81 R C 1.517 177.705 176.300 -0.186 0.000 1.126 81 R CA 1.583 57.583 56.100 -0.167 0.000 0.963 81 R CB -0.307 29.909 30.300 -0.140 0.000 0.858 81 R HN 0.512 nan 8.270 nan 0.000 0.435 82 N N 0.197 118.764 118.700 -0.222 0.000 2.461 82 N HA 0.002 4.718 4.740 -0.042 0.000 0.188 82 N C 1.084 176.441 175.510 -0.255 0.000 1.134 82 N CA 0.102 53.032 53.050 -0.200 0.000 0.878 82 N CB 0.282 38.673 38.487 -0.159 0.000 0.972 82 N HN 0.139 nan 8.380 nan 0.000 0.456 83 L N -0.298 120.724 121.223 -0.335 0.000 2.575 83 L HA 0.059 4.375 4.340 -0.042 0.000 0.228 83 L C 0.663 177.396 176.870 -0.229 0.000 1.075 83 L CA 0.291 54.929 54.840 -0.336 0.000 0.867 83 L CB 0.253 42.004 42.059 -0.514 0.000 1.097 83 L HN 0.110 nan 8.230 nan 0.000 0.485 84 D N 0.254 120.538 120.400 -0.194 0.000 2.856 84 D HA 0.180 4.795 4.640 -0.042 0.000 0.242 84 D C -0.043 176.195 176.300 -0.103 0.000 1.226 84 D CA 0.039 53.959 54.000 -0.133 0.000 0.855 84 D CB 0.447 41.179 40.800 -0.112 0.000 1.065 84 D HN -0.050 nan 8.370 nan 0.000 0.462 96 S N 0.875 116.602 115.700 0.044 0.000 2.580 96 S HA 0.421 4.866 4.470 -0.042 0.000 0.266 96 S C 0.763 175.412 174.600 0.081 0.000 1.354 96 S CA -0.434 57.801 58.200 0.058 0.000 1.008 96 S CB 0.644 63.886 63.200 0.070 0.000 0.898 96 S HN 0.244 nan 8.310 nan 0.000 0.555 100 E N 1.811 122.118 120.200 0.177 0.000 2.110 100 E HA -0.081 4.244 4.350 -0.042 0.000 0.193 100 E C 1.991 178.721 176.600 0.217 0.000 0.988 100 E CA 1.300 57.807 56.400 0.179 0.000 0.804 100 E CB 0.007 29.807 29.700 0.166 0.000 0.745 100 E HN 0.312 nan 8.360 nan 0.000 0.458 101 A N 0.681 123.658 122.820 0.262 0.000 1.930 101 A HA -0.185 4.110 4.320 -0.042 0.000 0.217 101 A C 2.083 179.833 177.584 0.276 0.000 1.175 101 A CA 1.186 53.382 52.037 0.265 0.000 0.627 101 A CB -0.723 18.455 19.000 0.296 0.000 0.815 101 A HN 0.296 nan 8.150 nan 0.000 0.443 102 Y N 0.595 120.991 120.300 0.161 0.000 2.293 102 Y HA -0.131 4.393 4.550 -0.042 0.000 0.291 102 Y C 2.270 178.299 175.900 0.215 0.000 1.137 102 Y CA 1.954 60.174 58.100 0.201 0.000 1.202 102 Y CB -0.201 38.355 38.460 0.160 0.000 0.990 102 Y HN 0.324 nan 8.280 nan 0.000 0.537 103 K N 0.077 120.565 120.400 0.147 0.000 2.097 103 K HA -0.255 4.040 4.320 -0.042 0.000 0.206 103 K C 2.058 178.635 176.600 -0.038 0.000 1.049 103 K CA 1.757 58.063 56.287 0.031 0.000 0.933 103 K CB -0.119 32.433 32.500 0.087 0.000 0.717 103 K HN 0.284 nan 8.250 nan 0.000 0.442 104 E N 0.224 120.439 120.200 0.024 0.000 2.072 104 E HA -0.186 4.139 4.350 -0.042 0.000 0.191 104 E C 1.670 178.219 176.600 -0.084 0.000 0.985 104 E CA 1.114 57.499 56.400 -0.026 0.000 0.801 104 E CB -0.392 29.343 29.700 0.059 0.000 0.750 104 E HN 0.332 nan 8.360 nan 0.000 0.452 105 F N 0.616 120.456 119.950 -0.184 0.000 2.069 105 F HA -0.096 4.406 4.527 -0.042 0.000 0.298 105 F C 0.969 176.537 175.800 -0.388 0.000 1.113 105 F CA 0.947 58.795 58.000 -0.253 0.000 1.214 105 F CB -0.618 38.283 39.000 -0.166 0.000 0.978 105 F HN -0.134 nan 8.300 nan 0.000 0.474 109 L N 1.926 122.724 121.223 -0.707 0.000 2.042 109 L HA 0.018 4.333 4.340 -0.042 0.000 0.210 109 L C 2.051 178.688 176.870 -0.388 0.000 1.076 109 L CA 2.558 56.994 54.840 -0.673 0.000 0.749 109 L CB -0.481 40.923 42.059 -1.091 0.000 0.893 109 L HN 0.339 nan 8.230 nan 0.000 0.432 110 A N -2.022 120.463 122.820 -0.558 0.000 2.021 110 A HA 0.020 4.315 4.320 -0.042 0.000 0.216 110 A C 1.527 179.079 177.584 -0.054 0.000 1.163 110 A CA 0.706 52.572 52.037 -0.287 0.000 0.676 110 A CB -0.594 18.213 19.000 -0.322 0.000 0.818 110 A HN 0.401 nan 8.150 nan 0.000 0.453 111 S N -0.481 115.174 115.700 -0.075 0.000 2.546 111 S HA -0.030 4.415 4.470 -0.042 0.000 0.290 111 S C 0.868 175.556 174.600 0.146 0.000 1.290 111 S CA -0.257 57.966 58.200 0.039 0.000 1.069 111 S CB 0.013 63.208 63.200 -0.008 0.000 0.846 111 S HN 0.516 nan 8.310 nan 0.000 0.495 112 W N 4.921 126.231 121.300 0.017 0.000 2.358 112 W HA -0.128 4.507 4.660 -0.042 0.000 0.303 112 W C 0.924 177.481 176.519 0.064 0.000 1.208 112 W CA 1.837 59.207 57.345 0.043 0.000 1.274 112 W CB -0.730 28.748 29.460 0.030 0.000 1.138 112 W HN 0.784 nan 8.180 nan 0.000 0.515 113 D N -0.037 120.571 120.400 0.347 0.000 2.123 113 D HA -0.169 4.446 4.640 -0.042 0.000 0.196 113 D C 2.201 178.592 176.300 0.152 0.000 0.992 113 D CA 2.569 56.710 54.000 0.234 0.000 0.833 113 D CB -0.747 40.160 40.800 0.178 0.000 0.954 113 D HN 0.074 nan 8.370 nan 0.000 0.455 114 T N 0.659 115.299 114.554 0.144 0.000 2.746 114 T HA -0.106 4.219 4.350 -0.042 0.000 0.267 114 T C 1.986 176.850 174.700 0.273 0.000 1.039 114 T CA 0.961 63.188 62.100 0.211 0.000 1.142 114 T CB -0.037 68.899 68.868 0.113 0.000 0.866 114 T HN 0.162 nan 8.240 nan 0.000 0.444 115 R N 0.545 121.122 120.500 0.128 0.000 2.092 115 R HA 0.041 4.356 4.340 -0.042 0.000 0.231 115 R C 2.695 179.003 176.300 0.012 0.000 1.119 115 R CA 1.074 57.164 56.100 -0.017 0.000 0.970 115 R CB -0.216 29.966 30.300 -0.197 0.000 0.864 115 R HN 0.277 nan 8.270 nan 0.000 0.440 116 R N 1.371 121.822 120.500 -0.081 0.000 2.073 116 R HA -0.161 4.154 4.340 -0.042 0.000 0.234 116 R C 1.778 178.086 176.300 0.013 0.000 1.134 116 R CA 1.762 57.827 56.100 -0.059 0.000 0.952 116 R CB 0.027 30.293 30.300 -0.056 0.000 0.850 116 R HN 0.274 nan 8.270 nan 0.000 0.433 117 E N -0.516 119.737 120.200 0.089 0.000 2.107 117 E HA -0.190 4.135 4.350 -0.042 0.000 0.191 117 E C 1.713 178.285 176.600 -0.046 0.000 0.982 117 E CA 1.067 57.542 56.400 0.125 0.000 0.809 117 E CB -0.201 29.668 29.700 0.282 0.000 0.756 117 E HN 0.279 nan 8.360 nan 0.000 0.459 118 F N 0.453 120.151 119.950 -0.421 0.000 2.065 118 F HA -0.249 4.253 4.527 -0.042 0.000 0.298 118 F C 1.645 177.114 175.800 -0.551 0.000 1.112 118 F CA 1.775 59.180 58.000 -0.992 0.000 1.212 118 F CB -0.576 37.897 39.000 -0.878 0.000 0.975 118 F HN 0.044 nan 8.300 nan 0.000 0.476 119 W N 0.495 121.523 121.300 -0.453 0.000 2.358 119 W HA -0.143 4.492 4.660 -0.041 0.000 0.303 119 W C 2.386 178.625 176.519 -0.467 0.000 1.208 119 W CA 0.973 58.002 57.345 -0.526 0.000 1.274 119 W CB -0.762 28.465 29.460 -0.387 0.000 1.138 119 W HN -0.002 nan 8.180 nan 0.000 0.515 120 L N 0.496 121.600 121.223 -0.198 0.000 2.263 120 L HA -0.233 4.082 4.340 -0.042 0.000 0.216 120 L C 2.553 179.403 176.870 -0.032 0.000 1.111 120 L CA 1.131 55.891 54.840 -0.133 0.000 0.773 120 L CB -0.546 41.463 42.059 -0.083 0.000 0.906 120 L HN 0.168 nan 8.230 nan 0.000 0.439 121 Q N -0.635 119.077 119.800 -0.147 0.000 2.282 121 Q HA 0.049 4.364 4.340 -0.042 0.000 0.206 121 Q C 0.123 176.024 176.000 -0.166 0.000 0.878 121 Q CA 0.141 55.873 55.803 -0.120 0.000 0.944 121 Q CB 0.587 29.256 28.738 -0.115 0.000 1.100 121 Q HN 0.151 nan 8.270 nan 0.000 0.509 122 T N 1.587 116.021 114.554 -0.200 0.000 2.837 122 T HA 0.132 4.457 4.350 -0.042 0.000 0.285 122 T C 0.368 175.104 174.700 0.061 0.000 0.984 122 T CA -0.526 61.486 62.100 -0.147 0.000 1.049 122 T CB 1.159 69.848 68.868 -0.298 0.000 0.947 122 T HN 0.111 nan 8.240 nan 0.000 0.472 123 D N 1.839 122.274 120.400 0.058 0.000 2.178 123 D HA -0.119 4.496 4.640 -0.042 0.000 0.201 123 D C 1.480 177.848 176.300 0.113 0.000 0.980 123 D CA 1.261 55.304 54.000 0.071 0.000 0.842 123 D CB -0.048 40.785 40.800 0.054 0.000 0.948 123 D HN 0.694 nan 8.370 nan 0.000 0.472 124 Y N 0.248 120.579 120.300 0.051 0.000 2.128 124 Y HA -0.347 4.178 4.550 -0.041 0.000 0.284 124 Y C 2.335 178.292 175.900 0.096 0.000 1.154 124 Y CA 1.718 59.871 58.100 0.089 0.000 1.149 124 Y CB -0.389 38.175 38.460 0.173 0.000 0.976 124 Y HN 0.009 nan 8.280 nan 0.000 0.505 125 Y N 0.638 121.041 120.300 0.172 0.000 2.206 125 Y HA -0.067 4.458 4.550 -0.041 0.000 0.292 125 Y C 2.280 178.150 175.900 -0.050 0.000 1.123 125 Y CA 1.757 59.870 58.100 0.021 0.000 1.142 125 Y CB -0.428 38.092 38.460 0.099 0.000 1.006 125 Y HN -0.043 nan 8.280 nan 0.000 0.518 126 K N 0.063 120.460 120.400 -0.006 0.000 2.113 126 K HA -0.252 4.043 4.320 -0.042 0.000 0.208 126 K C 2.103 178.578 176.600 -0.208 0.000 1.047 126 K CA 1.947 58.167 56.287 -0.113 0.000 0.928 126 K CB -0.205 32.302 32.500 0.012 0.000 0.716 126 K HN 0.489 nan 8.250 nan 0.000 0.446 127 Q N 0.055 119.752 119.800 -0.173 0.000 2.436 127 Q HA -0.031 4.284 4.340 -0.042 0.000 0.209 127 Q C 0.447 176.302 176.000 -0.243 0.000 0.965 127 Q CA 0.622 56.319 55.803 -0.177 0.000 0.910 127 Q CB 0.333 28.993 28.738 -0.131 0.000 0.980 127 Q HN 0.184 nan 8.270 nan 0.000 0.491 131 G N 1.514 110.277 108.800 -0.061 0.000 2.160 131 G HA2 -0.273 3.662 3.960 -0.042 0.000 0.251 131 G HA3 -0.273 3.662 3.960 -0.042 0.000 0.251 131 G C -0.033 174.853 174.900 -0.024 0.000 1.008 131 G CA 0.653 45.731 45.100 -0.036 0.000 0.724 131 G HN 1.173 nan 8.290 nan 0.000 0.514 132 N N -0.086 118.600 118.700 -0.024 0.000 2.407 132 N HA 0.471 5.186 4.740 -0.042 0.000 0.277 132 N C 1.363 176.873 175.510 -0.001 0.000 0.995 132 N CA 0.152 53.194 53.050 -0.012 0.000 0.903 132 N CB 1.583 40.060 38.487 -0.016 0.000 1.218 132 N HN -0.036 nan 8.380 nan 0.000 0.487 133 S N 3.124 118.829 115.700 0.009 0.000 2.359 133 S HA -0.120 4.325 4.470 -0.042 0.000 0.224 133 S C 1.658 176.275 174.600 0.027 0.000 1.035 133 S CA 0.913 59.127 58.200 0.022 0.000 1.018 133 S CB -0.042 63.172 63.200 0.022 0.000 0.876 133 S HN 0.601 nan 8.310 nan 0.000 0.448 134 K N 1.658 122.069 120.400 0.019 0.000 2.002 134 K HA -0.014 4.281 4.320 -0.042 0.000 0.209 134 K C 2.259 178.870 176.600 0.018 0.000 1.048 134 K CA 1.530 57.828 56.287 0.019 0.000 0.930 134 K CB -0.653 31.854 32.500 0.012 0.000 0.714 134 K HN 0.312 nan 8.250 nan 0.000 0.438 135 A N 1.430 124.254 122.820 0.006 0.000 1.972 135 A HA -0.165 4.130 4.320 -0.042 0.000 0.219 135 A C 1.756 179.343 177.584 0.006 0.000 1.169 135 A CA 1.919 53.954 52.037 -0.003 0.000 0.635 135 A CB -0.354 18.633 19.000 -0.021 0.000 0.810 135 A HN 0.341 nan 8.150 nan 0.000 0.446 136 D N -0.054 120.357 120.400 0.018 0.000 2.123 136 D HA 0.034 4.649 4.640 -0.042 0.000 0.200 136 D C 2.254 178.639 176.300 0.142 0.000 0.976 136 D CA 1.388 55.421 54.000 0.055 0.000 0.831 136 D CB -0.423 40.400 40.800 0.038 0.000 0.974 136 D HN 0.397 nan 8.370 nan 0.000 0.469 137 A N 1.074 123.952 122.820 0.097 0.000 1.933 137 A HA -0.037 4.258 4.320 -0.042 0.000 0.218 137 A C 2.285 179.909 177.584 0.067 0.000 1.175 137 A CA 2.075 54.164 52.037 0.086 0.000 0.628 137 A CB -0.601 18.440 19.000 0.069 0.000 0.814 137 A HN 0.227 nan 8.150 nan 0.000 0.444 138 A N -0.516 122.334 122.820 0.049 0.000 1.898 138 A HA 0.012 4.307 4.320 -0.042 0.000 0.216 138 A C 2.120 179.713 177.584 0.015 0.000 1.181 138 A CA 1.640 53.696 52.037 0.032 0.000 0.620 138 A CB -0.586 18.424 19.000 0.018 0.000 0.819 138 A HN 0.681 nan 8.150 nan 0.000 0.442 139 L N -0.700 120.539 121.223 0.027 0.000 2.017 139 L HA -0.120 4.195 4.340 -0.042 0.000 0.208 139 L C 2.213 179.085 176.870 0.003 0.000 1.073 139 L CA 1.954 56.803 54.840 0.016 0.000 0.745 139 L CB -0.633 41.442 42.059 0.025 0.000 0.894 139 L HN 0.323 nan 8.230 nan 0.000 0.432 140 L N -0.100 121.167 121.223 0.074 0.000 2.013 140 L HA -0.271 4.044 4.340 -0.042 0.000 0.212 140 L C 2.164 178.903 176.870 -0.219 0.000 1.073 140 L CA 2.356 57.091 54.840 -0.175 0.000 0.753 140 L CB -1.150 40.804 42.059 -0.175 0.000 0.890 140 L HN 0.497 nan 8.230 nan 0.000 0.432 141 D N -0.716 119.636 120.400 -0.080 0.000 2.097 141 D HA -0.173 4.442 4.640 -0.042 0.000 0.195 141 D C 1.345 177.587 176.300 -0.097 0.000 0.989 141 D CA 0.871 54.853 54.000 -0.030 0.000 0.827 141 D CB -0.040 40.816 40.800 0.093 0.000 0.966 141 D HN 0.553 nan 8.370 nan 0.000 0.456 145 N N 1.913 120.512 118.700 -0.168 0.000 2.520 145 N HA -0.026 4.689 4.740 -0.042 0.000 0.185 145 N C 0.887 176.391 175.510 -0.011 0.000 1.068 145 N CA 1.175 54.204 53.050 -0.035 0.000 0.911 145 N CB -0.449 38.051 38.487 0.022 0.000 0.961 145 N HN 0.521 nan 8.380 nan 0.000 0.446 146 N N -0.001 118.687 118.700 -0.021 0.000 2.461 146 N HA 0.120 4.835 4.740 -0.042 0.000 0.188 146 N C -0.205 175.348 175.510 0.072 0.000 1.134 146 N CA 0.040 53.107 53.050 0.029 0.000 0.878 146 N CB 0.533 39.033 38.487 0.022 0.000 0.972 146 N HN 0.134 nan 8.380 nan 0.000 0.456 147 I N 1.373 121.970 120.570 0.045 0.000 2.312 147 I HA 0.184 4.329 4.170 -0.042 0.000 0.290 147 I C -0.705 175.397 176.117 -0.025 0.000 1.008 147 I CA -0.455 60.808 61.300 -0.062 0.000 1.226 147 I CB 1.438 39.247 38.000 -0.320 0.000 1.371 147 I HN -0.124 nan 8.210 nan 0.000 0.468 148 Q N 5.796 125.605 119.800 0.016 0.000 2.325 148 Q HA 0.457 4.772 4.340 -0.042 0.000 0.270 148 Q C -1.201 174.865 176.000 0.110 0.000 1.020 148 Q CA -0.448 55.390 55.803 0.058 0.000 0.785 148 Q CB 2.678 31.435 28.738 0.032 0.000 1.259 148 Q HN 0.521 nan 8.270 nan 0.000 0.452 149 F N 3.342 123.287 119.950 -0.008 0.000 2.436 149 F HA 0.652 5.154 4.527 -0.041 0.000 0.340 149 F C -1.281 174.519 175.800 0.000 0.000 1.113 149 F CA -1.104 56.892 58.000 -0.006 0.000 1.022 149 F CB 0.717 39.704 39.000 -0.021 0.000 1.128 149 F HN 0.431 nan 8.300 nan 0.000 0.466 150 I N 8.268 128.379 120.570 -0.764 0.000 2.382 150 I HA 0.353 4.498 4.170 -0.042 0.000 0.285 150 I C -2.239 173.293 176.117 -0.976 0.000 1.007 150 I CA -2.411 58.508 61.300 -0.634 0.000 1.142 150 I CB 1.098 38.906 38.000 -0.319 0.000 1.289 150 I HN 0.397 nan 8.210 nan 0.000 0.453 151 P HA 0.050 nan 4.420 nan 0.000 0.264 151 P C 0.499 177.622 177.300 -0.295 0.000 1.183 151 P CA -0.020 62.864 63.100 -0.361 0.000 0.763 151 P CB 0.405 32.088 31.700 -0.028 0.000 0.807 152 G N 2.127 110.755 108.800 -0.287 0.000 2.559 152 G HA2 0.085 4.020 3.960 -0.042 0.000 0.235 152 G HA3 0.085 4.020 3.960 -0.042 0.000 0.235 152 G C -0.480 174.057 174.900 -0.605 0.000 1.266 152 G CA -0.014 44.721 45.100 -0.608 0.000 0.847 152 G HN 0.493 nan 8.290 nan 0.000 0.583 153 D N 1.081 121.141 120.400 -0.567 0.000 2.461 153 D HA 0.276 4.891 4.640 -0.042 0.000 0.240 153 D C 0.469 176.555 176.300 -0.357 0.000 1.094 153 D CA -0.789 53.001 54.000 -0.350 0.000 0.868 153 D CB 0.460 41.159 40.800 -0.168 0.000 1.062 153 D HN 0.175 nan 8.370 nan 0.000 0.530 154 F N 1.142 121.119 119.950 0.044 0.000 2.748 154 F HA -0.007 4.496 4.527 -0.041 0.000 0.299 154 F C 2.327 178.147 175.800 0.035 0.000 1.154 154 F CA 0.335 58.362 58.000 0.045 0.000 1.446 154 F CB 0.112 39.147 39.000 0.058 0.000 1.112 154 F HN 0.277 nan 8.300 nan 0.000 0.584 155 T N 0.203 114.837 114.554 0.132 0.000 2.867 155 T HA -0.162 4.163 4.350 -0.042 0.000 0.268 155 T C 1.610 176.344 174.700 0.057 0.000 1.057 155 T CA 1.141 63.294 62.100 0.088 0.000 1.136 155 T CB -0.267 68.636 68.868 0.058 0.000 0.874 155 T HN 0.398 nan 8.240 nan 0.000 0.466 156 R N 0.707 121.223 120.500 0.028 0.000 2.662 156 R HA 0.720 5.035 4.340 -0.042 0.000 0.396 156 R C 0.658 176.963 176.300 0.008 0.000 1.096 156 R CA 0.203 56.310 56.100 0.012 0.000 1.081 156 R CB -0.198 30.099 30.300 -0.005 0.000 1.382 156 R HN 0.060 nan 8.270 nan 0.000 0.580 157 A N 0.063 122.905 122.820 0.037 0.000 2.822 157 A HA -0.138 4.157 4.320 -0.042 0.000 0.287 157 A C 0.009 177.596 177.584 0.005 0.000 1.479 157 A CA 1.031 53.102 52.037 0.056 0.000 0.779 157 A CB -2.092 16.944 19.000 0.059 0.000 1.022 157 A HN 0.220 nan 8.150 nan 0.000 0.532 158 V N 0.808 120.672 119.914 -0.085 0.000 2.350 158 V HA 0.305 4.400 4.120 -0.042 0.000 0.276 158 V C 0.621 176.556 176.094 -0.265 0.000 1.028 158 V CA -0.257 61.961 62.300 -0.135 0.000 0.860 158 V CB 1.274 33.007 31.823 -0.150 0.000 0.990 158 V HN 0.616 nan 8.190 nan 0.000 0.453 159 N N 2.642 121.277 118.700 -0.110 0.000 2.434 159 N HA 0.281 4.996 4.740 -0.042 0.000 0.266 159 N C -0.493 174.991 175.510 -0.043 0.000 1.223 159 N CA -0.755 52.285 53.050 -0.017 0.000 0.972 159 N CB 0.546 39.138 38.487 0.175 0.000 1.207 159 N HN 0.582 nan 8.380 nan 0.000 0.525 160 D N 0.306 120.788 120.400 0.138 0.000 2.455 160 D HA 0.118 4.733 4.640 -0.042 0.000 0.241 160 D C -0.222 176.141 176.300 0.106 0.000 1.138 160 D CA 0.594 54.662 54.000 0.114 0.000 0.877 160 D CB 0.514 41.618 40.800 0.507 0.000 1.187 160 D HN 0.506 nan 8.370 nan 0.000 0.451 161 S N -0.069 115.561 115.700 -0.116 0.000 2.588 161 S HA 0.639 5.084 4.470 -0.042 0.000 0.275 161 S C -0.902 173.688 174.600 -0.018 0.000 1.130 161 S CA -0.962 57.242 58.200 0.007 0.000 0.855 161 S CB 2.231 65.426 63.200 -0.008 0.000 1.116 161 S HN 0.269 nan 8.310 nan 0.000 0.472 162 V N 0.851 120.848 119.914 0.138 0.000 2.709 162 V HA 0.732 4.827 4.120 -0.042 0.000 0.308 162 V C -1.237 174.913 176.094 0.093 0.000 1.062 162 V CA -0.564 61.838 62.300 0.170 0.000 0.901 162 V CB 1.807 33.792 31.823 0.271 0.000 1.003 162 V HN 1.057 nan 8.190 nan 0.000 0.425 163 K N 5.190 125.624 120.400 0.056 0.000 2.270 163 K HA 0.705 5.000 4.320 -0.042 0.000 0.255 163 K C -1.684 174.930 176.600 0.024 0.000 0.936 163 K CA -0.746 55.563 56.287 0.037 0.000 0.809 163 K CB 1.950 34.464 32.500 0.024 0.000 1.131 163 K HN 0.726 nan 8.250 nan 0.000 0.427 164 L N 5.645 126.887 121.223 0.033 0.000 2.410 164 L HA 0.547 4.862 4.340 -0.042 0.000 0.270 164 L C -1.394 175.528 176.870 0.086 0.000 0.983 164 L CA -0.682 54.185 54.840 0.044 0.000 0.822 164 L CB 1.341 43.401 42.059 0.001 0.000 1.285 164 L HN 0.634 nan 8.230 nan 0.000 0.409 165 I N 4.649 125.287 120.570 0.112 0.000 2.460 165 I HA 0.820 4.965 4.170 -0.042 0.000 0.298 165 I C 0.095 176.303 176.117 0.152 0.000 0.989 165 I CA -0.204 61.168 61.300 0.121 0.000 1.173 165 I CB 1.800 39.850 38.000 0.082 0.000 1.338 165 I HN 0.774 nan 8.210 nan 0.000 0.456 166 A N 4.230 127.157 122.820 0.179 0.000 2.529 166 A HA 0.509 4.804 4.320 -0.042 0.000 0.296 166 A C 0.002 177.766 177.584 0.300 0.000 1.205 166 A CA -0.527 51.633 52.037 0.205 0.000 0.671 166 A CB 1.073 20.109 19.000 0.060 0.000 1.301 166 A HN 0.700 nan 8.150 nan 0.000 0.450 167 E N -0.396 120.014 120.200 0.349 0.000 2.442 167 E HA 0.122 4.447 4.350 -0.042 0.000 0.195 167 E C 0.337 177.134 176.600 0.327 0.000 1.030 167 E CA 1.063 57.665 56.400 0.337 0.000 0.869 167 E CB 0.303 30.152 29.700 0.248 0.000 0.857 167 E HN 0.753 nan 8.360 nan 0.000 0.505 168 T N -4.468 110.145 114.554 0.098 0.000 2.841 168 T HA 0.592 4.918 4.350 -0.042 0.000 0.296 168 T C 0.758 175.129 174.700 -0.549 0.000 1.166 168 T CA -0.365 61.480 62.100 -0.425 0.000 1.007 168 T CB 1.670 70.389 68.868 -0.247 0.000 1.253 168 T HN -0.138 nan 8.240 nan 0.000 0.511 169 A N 0.574 122.798 122.820 -0.992 0.000 1.872 169 A HA 0.262 4.557 4.320 -0.042 0.000 0.214 169 A C -0.404 177.034 177.584 -0.245 0.000 1.187 169 A CA 1.089 52.794 52.037 -0.555 0.000 0.614 169 A CB -1.876 16.694 19.000 -0.717 0.000 0.826 169 A HN 0.701 nan 8.150 nan 0.000 0.442 170 P HA -0.124 nan 4.420 nan 0.000 0.216 170 P C 0.573 177.832 177.300 -0.068 0.000 1.153 170 P CA 1.305 64.335 63.100 -0.115 0.000 0.848 170 P CB -0.129 31.512 31.700 -0.098 0.000 0.787 171 D N -0.413 119.949 120.400 -0.063 0.000 2.117 171 D HA -0.130 4.485 4.640 -0.042 0.000 0.197 171 D C 1.989 178.255 176.300 -0.056 0.000 0.987 171 D CA 1.618 55.593 54.000 -0.042 0.000 0.829 171 D CB -0.520 40.281 40.800 0.000 0.000 0.961 171 D HN 0.077 nan 8.370 nan 0.000 0.460 172 A N 1.172 123.979 122.820 -0.022 0.000 1.902 172 A HA -0.233 4.062 4.320 -0.042 0.000 0.217 172 A C 2.030 179.620 177.584 0.009 0.000 1.181 172 A CA 1.864 53.914 52.037 0.023 0.000 0.623 172 A CB -0.694 18.364 19.000 0.096 0.000 0.818 172 A HN 0.194 nan 8.150 nan 0.000 0.443 173 N N 0.693 119.391 118.700 -0.004 0.000 2.013 173 N HA -0.182 4.533 4.740 -0.042 0.000 0.195 173 N C 1.572 177.081 175.510 -0.002 0.000 1.051 173 N CA 2.165 55.211 53.050 -0.007 0.000 0.851 173 N CB -0.456 38.020 38.487 -0.019 0.000 1.044 173 N HN 0.468 nan 8.380 nan 0.000 0.422 174 N N 0.368 119.066 118.700 -0.003 0.000 2.069 174 N HA -0.139 4.576 4.740 -0.042 0.000 0.191 174 N C 1.886 177.415 175.510 0.032 0.000 1.031 174 N CA 1.146 54.206 53.050 0.016 0.000 0.852 174 N CB -0.530 37.966 38.487 0.015 0.000 1.018 174 N HN 0.330 nan 8.380 nan 0.000 0.423 175 L N 0.412 121.641 121.223 0.011 0.000 2.083 175 L HA -0.148 4.167 4.340 -0.042 0.000 0.209 175 L C 2.346 179.213 176.870 -0.006 0.000 1.083 175 L CA 0.571 55.436 54.840 0.041 0.000 0.752 175 L CB -0.379 41.652 42.059 -0.046 0.000 0.899 175 L HN 0.123 nan 8.230 nan 0.000 0.433 176 L N 0.022 121.232 121.223 -0.022 0.000 2.056 176 L HA -0.159 4.156 4.340 -0.042 0.000 0.207 176 L C 2.691 179.574 176.870 0.021 0.000 1.078 176 L CA 1.663 56.492 54.840 -0.019 0.000 0.749 176 L CB -0.521 41.546 42.059 0.013 0.000 0.901 176 L HN 0.087 nan 8.230 nan 0.000 0.433 177 R N -1.076 119.452 120.500 0.047 0.000 2.105 177 R HA -0.182 4.133 4.340 -0.042 0.000 0.239 177 R C 2.237 178.580 176.300 0.071 0.000 1.135 177 R CA 1.698 57.858 56.100 0.100 0.000 0.967 177 R CB -0.323 30.031 30.300 0.091 0.000 0.861 177 R HN 0.531 nan 8.270 nan 0.000 0.442 178 Q N -0.937 118.895 119.800 0.054 0.000 2.123 178 Q HA -0.158 4.157 4.340 -0.042 0.000 0.199 178 Q C 1.669 177.612 176.000 -0.094 0.000 0.966 178 Q CA 1.277 57.139 55.803 0.097 0.000 0.845 178 Q CB -0.088 28.805 28.738 0.258 0.000 0.907 178 Q HN 0.356 nan 8.270 nan 0.000 0.439 179 Y N 0.409 120.350 120.300 -0.598 0.000 2.200 179 Y HA -0.204 4.321 4.550 -0.041 0.000 0.290 179 Y C 1.948 177.577 175.900 -0.451 0.000 1.137 179 Y CA 1.036 58.448 58.100 -1.147 0.000 1.163 179 Y CB -0.217 37.386 38.460 -1.429 0.000 0.988 179 Y HN -0.156 nan 8.280 nan 0.000 0.518 180 V N 0.499 120.207 119.914 -0.343 0.000 2.343 180 V HA -0.325 3.771 4.120 -0.042 0.000 0.247 180 V C 2.686 178.634 176.094 -0.243 0.000 1.051 180 V CA 1.864 63.982 62.300 -0.303 0.000 1.036 180 V CB -1.535 30.200 31.823 -0.146 0.000 0.654 180 V HN 0.566 nan 8.190 nan 0.000 0.451 181 A N -0.694 122.070 122.820 -0.094 0.000 1.902 181 A HA -0.241 4.054 4.320 -0.042 0.000 0.217 181 A C 2.111 179.684 177.584 -0.018 0.000 1.181 181 A CA 2.007 54.047 52.037 0.004 0.000 0.623 181 A CB -0.738 18.306 19.000 0.073 0.000 0.818 181 A HN 0.504 nan 8.150 nan 0.000 0.443 182 F N 0.915 120.737 119.950 -0.213 0.000 2.046 182 F HA -0.168 4.335 4.527 -0.040 0.000 0.297 182 F C 2.635 178.259 175.800 -0.294 0.000 1.123 182 F CA 1.628 59.504 58.000 -0.208 0.000 1.199 182 F CB -0.502 38.391 39.000 -0.178 0.000 0.972 182 F HN 0.261 nan 8.300 nan 0.000 0.474 183 A N -1.016 121.602 122.820 -0.336 0.000 1.917 183 A HA -0.270 4.025 4.320 -0.042 0.000 0.219 183 A C 2.338 179.821 177.584 -0.168 0.000 1.182 183 A CA 2.195 53.990 52.037 -0.404 0.000 0.633 183 A CB -1.519 17.055 19.000 -0.710 0.000 0.819 183 A HN 0.478 nan 8.150 nan 0.000 0.448 184 S N -1.246 114.451 115.700 -0.005 0.000 2.382 184 S HA -0.219 4.227 4.470 -0.042 0.000 0.228 184 S C 2.217 176.735 174.600 -0.137 0.000 1.027 184 S CA 1.841 60.085 58.200 0.073 0.000 0.991 184 S CB -0.297 62.976 63.200 0.121 0.000 0.823 184 S HN 0.632 nan 8.310 nan 0.000 0.469 185 Q N 1.093 120.773 119.800 -0.200 0.000 2.083 185 Q HA 0.071 4.386 4.340 -0.042 0.000 0.198 185 Q C 2.120 177.945 176.000 -0.292 0.000 0.969 185 Q CA 1.567 57.213 55.803 -0.262 0.000 0.838 185 Q CB -0.325 28.273 28.738 -0.234 0.000 0.900 185 Q HN 0.543 nan 8.270 nan 0.000 0.436 186 R N -0.235 120.065 120.500 -0.333 0.000 2.081 186 R HA -0.050 4.265 4.340 -0.042 0.000 0.235 186 R C 2.314 178.510 176.300 -0.174 0.000 1.131 186 R CA 1.273 57.206 56.100 -0.278 0.000 0.960 186 R CB -0.626 29.476 30.300 -0.331 0.000 0.856 186 R HN 0.352 nan 8.270 nan 0.000 0.436 187 A N 1.345 124.067 122.820 -0.163 0.000 1.865 187 A HA -0.193 4.102 4.320 -0.042 0.000 0.217 187 A C 2.407 179.899 177.584 -0.154 0.000 1.191 187 A CA 1.923 53.901 52.037 -0.099 0.000 0.623 187 A CB -0.953 18.038 19.000 -0.015 0.000 0.826 187 A HN 0.415 nan 8.150 nan 0.000 0.444 188 A N -0.689 121.904 122.820 -0.379 0.000 1.908 188 A HA -0.107 4.188 4.320 -0.042 0.000 0.218 188 A C 2.462 179.866 177.584 -0.301 0.000 1.181 188 A CA 2.246 53.858 52.037 -0.709 0.000 0.627 188 A CB -0.984 17.284 19.000 -1.220 0.000 0.818 188 A HN 0.479 nan 8.150 nan 0.000 0.445 189 S N -1.363 114.216 115.700 -0.201 0.000 2.370 189 S HA -0.196 4.249 4.470 -0.042 0.000 0.226 189 S C 1.975 176.560 174.600 -0.024 0.000 1.033 189 S CA 1.199 59.343 58.200 -0.094 0.000 1.011 189 S CB -0.604 62.539 63.200 -0.096 0.000 0.852 189 S HN 0.774 nan 8.310 nan 0.000 0.457 190 H N 1.100 120.119 119.070 -0.086 0.000 2.353 190 H HA 0.027 4.559 4.556 -0.040 0.000 0.300 190 H C 2.002 177.339 175.328 0.014 0.000 1.090 190 H CA 1.330 57.356 56.048 -0.036 0.000 1.327 190 H CB -0.244 29.490 29.762 -0.046 0.000 1.383 190 H HN 0.306 nan 8.280 nan 0.000 0.508 191 L N 0.369 121.610 121.223 0.030 0.000 2.093 191 L HA -0.151 4.164 4.340 -0.042 0.000 0.208 191 L C 2.390 179.337 176.870 0.128 0.000 1.085 191 L CA 1.065 55.945 54.840 0.067 0.000 0.755 191 L CB -0.410 41.659 42.059 0.016 0.000 0.904 191 L HN 0.329 nan 8.230 nan 0.000 0.435 192 N N -0.273 118.492 118.700 0.108 0.000 2.166 192 N HA -0.196 4.519 4.740 -0.042 0.000 0.186 192 N C 1.206 176.744 175.510 0.047 0.000 1.019 192 N CA 1.216 54.349 53.050 0.138 0.000 0.856 192 N CB 0.016 38.578 38.487 0.125 0.000 0.993 192 N HN 0.324 nan 8.380 nan 0.000 0.426 193 D N 0.894 121.270 120.400 -0.039 0.000 2.117 193 D HA -0.124 4.491 4.640 -0.042 0.000 0.198 193 D C 1.788 178.043 176.300 -0.076 0.000 0.982 193 D CA 0.827 54.784 54.000 -0.072 0.000 0.828 193 D CB -0.267 40.461 40.800 -0.120 0.000 0.967 193 D HN 0.206 nan 8.370 nan 0.000 0.464 194 E N 0.298 120.415 120.200 -0.138 0.000 2.038 194 E HA -0.154 4.171 4.350 -0.042 0.000 0.195 194 E C 2.169 178.796 176.600 0.045 0.000 1.000 194 E CA 0.392 56.749 56.400 -0.071 0.000 0.803 194 E CB -0.384 29.273 29.700 -0.070 0.000 0.750 194 E HN 0.185 nan 8.360 nan 0.000 0.448 195 L N 2.061 123.353 121.223 0.114 0.000 1.970 195 L HA -0.220 4.095 4.340 -0.042 0.000 0.212 195 L C 2.449 179.402 176.870 0.140 0.000 1.071 195 L CA 2.190 57.123 54.840 0.155 0.000 0.751 195 L CB -0.685 41.503 42.059 0.215 0.000 0.889 195 L HN 0.003 nan 8.230 nan 0.000 0.432 196 K N -0.918 119.530 120.400 0.080 0.000 2.127 196 K HA -0.204 4.091 4.320 -0.042 0.000 0.208 196 K C 1.828 178.483 176.600 0.091 0.000 1.047 196 K CA 1.751 58.065 56.287 0.045 0.000 0.927 196 K CB -0.647 31.852 32.500 -0.003 0.000 0.716 196 K HN 0.581 nan 8.250 nan 0.000 0.450 197 G N -0.300 108.543 108.800 0.073 0.000 2.494 197 G HA2 -0.068 3.867 3.960 -0.042 0.000 0.216 197 G HA3 -0.068 3.867 3.960 -0.042 0.000 0.216 197 G C 1.493 176.448 174.900 0.092 0.000 1.140 197 G CA 0.603 45.744 45.100 0.069 0.000 0.801 197 G HN 0.425 nan 8.290 nan 0.000 0.536 198 A N 0.325 123.211 122.820 0.109 0.000 1.897 198 A HA 0.001 4.296 4.320 -0.042 0.000 0.215 198 A C 2.105 179.774 177.584 0.142 0.000 1.181 198 A CA 1.279 53.374 52.037 0.097 0.000 0.620 198 A CB -0.708 18.340 19.000 0.079 0.000 0.821 198 A HN 0.481 nan 8.150 nan 0.000 0.443 199 W N 0.912 122.218 121.300 0.010 0.000 2.468 199 W HA -0.035 4.607 4.660 -0.031 0.000 0.262 199 W C 1.987 178.517 176.519 0.019 0.000 1.241 199 W CA 1.343 58.704 57.345 0.028 0.000 1.232 199 W CB -0.222 29.263 29.460 0.042 0.000 1.124 199 W HN 0.423 nan 8.180 nan 0.000 0.597 200 A N 0.503 123.493 122.820 0.284 0.000 1.871 200 A HA 0.126 4.421 4.320 -0.042 0.000 0.211 200 A C 2.188 179.827 177.584 0.092 0.000 1.207 200 A CA 1.757 53.906 52.037 0.186 0.000 0.620 200 A CB -1.300 17.777 19.000 0.128 0.000 0.860 200 A HN 0.122 nan 8.150 nan 0.000 0.450 201 A N 0.050 122.909 122.820 0.065 0.000 1.958 201 A HA -0.269 4.026 4.320 -0.042 0.000 0.221 201 A C 2.182 179.762 177.584 -0.008 0.000 1.178 201 A CA 2.480 54.532 52.037 0.024 0.000 0.642 201 A CB -0.440 18.570 19.000 0.018 0.000 0.816 201 A HN 0.525 nan 8.150 nan 0.000 0.453 202 R N -1.156 119.326 120.500 -0.030 0.000 2.066 202 R HA -0.009 4.306 4.340 -0.042 0.000 0.224 202 R C 2.192 178.429 176.300 -0.105 0.000 1.122 202 R CA 1.986 58.023 56.100 -0.105 0.000 0.974 202 R CB -1.022 29.159 30.300 -0.199 0.000 0.871 202 R HN 0.386 nan 8.270 nan 0.000 0.435 203 T N 1.100 115.609 114.554 -0.075 0.000 2.665 203 T HA -0.163 4.162 4.350 -0.042 0.000 0.268 203 T C 1.690 176.383 174.700 -0.012 0.000 1.035 203 T CA 1.825 63.907 62.100 -0.031 0.000 1.151 203 T CB -0.265 68.648 68.868 0.075 0.000 0.862 203 T HN 0.096 nan 8.240 nan 0.000 0.438 204 I N 0.752 121.326 120.570 0.006 0.000 2.208 204 I HA -0.099 4.046 4.170 -0.042 0.000 0.245 204 I C 1.726 177.837 176.117 -0.010 0.000 1.097 204 I CA 1.104 62.408 61.300 0.006 0.000 1.363 204 I CB -0.394 37.615 38.000 0.015 0.000 1.051 204 I HN 0.335 nan 8.210 nan 0.000 0.413 208 A N 1.117 123.938 122.820 0.003 0.000 1.930 208 A HA -0.087 4.208 4.320 -0.042 0.000 0.215 208 A C 1.910 179.506 177.584 0.020 0.000 1.176 208 A CA 1.529 53.574 52.037 0.013 0.000 0.632 208 A CB -0.280 18.724 19.000 0.008 0.000 0.819 208 A HN 0.346 nan 8.150 nan 0.000 0.445 209 Q N -0.139 119.667 119.800 0.010 0.000 2.050 209 Q HA -0.139 4.176 4.340 -0.042 0.000 0.202 209 Q C 1.944 177.975 176.000 0.051 0.000 0.980 209 Q CA 2.008 57.822 55.803 0.019 0.000 0.840 209 Q CB -0.177 28.558 28.738 -0.005 0.000 0.898 209 Q HN 0.408 nan 8.270 nan 0.000 0.424 210 V N 1.056 120.994 119.914 0.040 0.000 2.490 210 V HA -0.242 3.853 4.120 -0.042 0.000 0.250 210 V C 2.275 178.460 176.094 0.152 0.000 1.061 210 V CA 1.985 64.336 62.300 0.085 0.000 1.064 210 V CB -0.477 31.337 31.823 -0.016 0.000 0.670 210 V HN 0.339 nan 8.190 nan 0.000 0.461 211 K N -0.027 120.428 120.400 0.092 0.000 2.062 211 K HA -0.108 4.188 4.320 -0.042 0.000 0.205 211 K C 2.420 179.074 176.600 0.089 0.000 1.051 211 K CA 0.984 57.325 56.287 0.090 0.000 0.941 211 K CB -0.086 32.447 32.500 0.055 0.000 0.719 211 K HN 0.284 nan 8.250 nan 0.000 0.440 212 R N 0.567 121.110 120.500 0.072 0.000 2.083 212 R HA -0.171 4.144 4.340 -0.042 0.000 0.237 212 R C 2.507 178.856 176.300 0.082 0.000 1.137 212 R CA 1.997 58.135 56.100 0.062 0.000 0.951 212 R CB -0.227 30.101 30.300 0.046 0.000 0.851 212 R HN 0.375 nan 8.270 nan 0.000 0.434 213 Q N 0.278 120.153 119.800 0.124 0.000 2.061 213 Q HA -0.227 4.088 4.340 -0.042 0.000 0.204 213 Q C 1.980 178.073 176.000 0.154 0.000 0.984 213 Q CA 1.709 57.610 55.803 0.163 0.000 0.846 213 Q CB -0.057 28.857 28.738 0.293 0.000 0.902 213 Q HN 0.412 nan 8.270 nan 0.000 0.421 214 E N -0.039 120.284 120.200 0.205 0.000 2.118 214 E HA -0.204 4.121 4.350 -0.042 0.000 0.195 214 E C 1.893 178.544 176.600 0.086 0.000 0.992 214 E CA 0.944 57.471 56.400 0.211 0.000 0.804 214 E CB 0.168 29.988 29.700 0.201 0.000 0.741 214 E HN 0.221 nan 8.360 nan 0.000 0.458 215 E N -0.188 120.050 120.200 0.063 0.000 2.170 215 E HA -0.063 4.262 4.350 -0.042 0.000 0.191 215 E C 2.194 178.799 176.600 0.007 0.000 0.981 215 E CA 0.313 56.731 56.400 0.031 0.000 0.830 215 E CB 0.034 29.755 29.700 0.035 0.000 0.775 215 E HN 0.112 nan 8.360 nan 0.000 0.470 216 V N 1.667 121.585 119.914 0.007 0.000 2.287 216 V HA -0.264 3.831 4.120 -0.042 0.000 0.248 216 V C 2.442 178.504 176.094 -0.054 0.000 1.053 216 V CA 1.992 64.284 62.300 -0.013 0.000 1.027 216 V CB -0.933 30.890 31.823 -0.001 0.000 0.646 216 V HN 0.242 nan 8.190 nan 0.000 0.447 217 A N 0.091 122.842 122.820 -0.116 0.000 1.972 217 A HA -0.249 4.046 4.320 -0.042 0.000 0.219 217 A C 2.219 179.695 177.584 -0.180 0.000 1.169 217 A CA 2.211 54.098 52.037 -0.249 0.000 0.635 217 A CB -0.462 18.172 19.000 -0.611 0.000 0.810 217 A HN 0.509 nan 8.150 nan 0.000 0.446 218 K N 0.361 120.691 120.400 -0.116 0.000 2.057 218 K HA 0.063 4.358 4.320 -0.042 0.000 0.206 218 K C 1.951 178.587 176.600 0.060 0.000 1.050 218 K CA 1.655 57.930 56.287 -0.020 0.000 0.935 218 K CB -0.575 31.916 32.500 -0.014 0.000 0.715 218 K HN 0.279 nan 8.250 nan 0.000 0.439 219 A N 0.775 123.605 122.820 0.017 0.000 1.902 219 A HA -0.073 4.222 4.320 -0.042 0.000 0.217 219 A C 2.267 179.854 177.584 0.005 0.000 1.181 219 A CA 1.686 53.731 52.037 0.013 0.000 0.623 219 A CB -0.670 18.331 19.000 0.001 0.000 0.818 219 A HN 0.354 nan 8.150 nan 0.000 0.443 220 I N -1.945 118.622 120.570 -0.006 0.000 2.226 220 I HA -0.260 3.885 4.170 -0.042 0.000 0.245 220 I C 2.480 178.598 176.117 0.001 0.000 1.100 220 I CA 1.782 63.072 61.300 -0.016 0.000 1.374 220 I CB -0.422 37.555 38.000 -0.038 0.000 1.057 220 I HN 0.564 nan 8.210 nan 0.000 0.413 221 Y N 2.075 122.308 120.300 -0.111 0.000 2.114 221 Y HA -0.314 4.213 4.550 -0.039 0.000 0.284 221 Y C 2.232 178.090 175.900 -0.069 0.000 1.143 221 Y CA 1.858 59.897 58.100 -0.103 0.000 1.135 221 Y CB -0.358 38.023 38.460 -0.132 0.000 0.980 221 Y HN 0.171 nan 8.280 nan 0.000 0.499 222 D N 0.054 120.431 120.400 -0.038 0.000 2.123 222 D HA -0.204 4.411 4.640 -0.042 0.000 0.196 222 D C 2.287 178.502 176.300 -0.142 0.000 0.992 222 D CA 1.507 55.438 54.000 -0.115 0.000 0.833 222 D CB -0.416 40.387 40.800 0.006 0.000 0.954 222 D HN 0.367 nan 8.370 nan 0.000 0.455 223 R N 0.515 120.961 120.500 -0.091 0.000 2.073 223 R HA -0.091 4.224 4.340 -0.042 0.000 0.234 223 R C 1.429 177.665 176.300 -0.107 0.000 1.134 223 R CA 0.695 56.748 56.100 -0.079 0.000 0.952 223 R CB 0.106 30.375 30.300 -0.051 0.000 0.850 223 R HN 0.049 nan 8.270 nan 0.000 0.433 227 S N 1.202 116.858 115.700 -0.074 0.000 2.400 227 S HA -0.154 4.291 4.470 -0.042 0.000 0.234 227 S C 1.999 176.566 174.600 -0.055 0.000 1.049 227 S CA 1.637 59.802 58.200 -0.058 0.000 1.039 227 S CB -0.694 62.472 63.200 -0.056 0.000 0.856 227 S HN 0.426 nan 8.310 nan 0.000 0.465 228 I N 1.608 122.138 120.570 -0.067 0.000 2.286 228 I HA -0.106 4.039 4.170 -0.042 0.000 0.245 228 I C 2.804 178.892 176.117 -0.048 0.000 1.104 228 I CA 1.391 62.657 61.300 -0.057 0.000 1.397 228 I CB -0.431 37.528 38.000 -0.067 0.000 1.072 228 I HN 0.373 nan 8.210 nan 0.000 0.417 229 E N 0.392 120.560 120.200 -0.054 0.000 2.169 229 E HA -0.261 4.064 4.350 -0.042 0.000 0.202 229 E C 0.769 177.350 176.600 -0.032 0.000 1.016 229 E CA 1.233 57.607 56.400 -0.042 0.000 0.817 229 E CB -0.035 29.638 29.700 -0.045 0.000 0.736 229 E HN 0.501 nan 8.360 nan 0.000 0.462 267 A N 1.026 123.843 122.820 -0.006 0.000 1.835 267 A HA -0.151 4.144 4.320 -0.042 0.000 0.215 267 A C 1.819 179.401 177.584 -0.003 0.000 1.199 267 A CA 1.701 53.736 52.037 -0.003 0.000 0.615 267 A CB -0.358 18.641 19.000 -0.001 0.000 0.838 267 A HN 0.226 nan 8.150 nan 0.000 0.444 268 R N -0.707 119.790 120.500 -0.006 0.000 2.249 268 R HA -0.076 4.239 4.340 -0.042 0.000 0.230 268 R C 1.795 178.088 176.300 -0.012 0.000 1.121 268 R CA 1.012 57.108 56.100 -0.006 0.000 0.997 268 R CB -0.793 29.501 30.300 -0.010 0.000 0.867 268 R HN 0.559 nan 8.270 nan 0.000 0.465 269 L N 0.827 122.040 121.223 -0.017 0.000 1.976 269 L HA -0.138 4.177 4.340 -0.042 0.000 0.209 269 L C 1.477 178.342 176.870 -0.009 0.000 1.071 269 L CA 1.934 56.759 54.840 -0.025 0.000 0.746 269 L CB -0.515 41.529 42.059 -0.026 0.000 0.890 269 L HN 0.211 nan 8.230 nan 0.000 0.432 270 E N -0.478 119.722 120.200 0.000 0.000 2.209 270 E HA -0.229 4.096 4.350 -0.042 0.000 0.196 270 E C 1.832 178.446 176.600 0.023 0.000 0.993 270 E CA 1.038 57.445 56.400 0.012 0.000 0.819 270 E CB -0.258 29.447 29.700 0.009 0.000 0.745 270 E HN 0.550 nan 8.360 nan 0.000 0.477 271 N N 1.079 119.791 118.700 0.019 0.000 1.997 271 N HA -0.190 4.525 4.740 -0.042 0.000 0.198 271 N C 1.706 177.248 175.510 0.053 0.000 1.063 271 N CA 0.805 53.872 53.050 0.028 0.000 0.860 271 N CB -0.599 37.900 38.487 0.019 0.000 1.063 271 N HN 0.028 nan 8.380 nan 0.000 0.424 272 L N 1.638 122.893 121.223 0.053 0.000 2.030 272 L HA -0.325 3.990 4.340 -0.042 0.000 0.222 272 L C 2.114 179.100 176.870 0.193 0.000 1.082 272 L CA 1.828 56.731 54.840 0.106 0.000 0.785 272 L CB -0.871 41.179 42.059 -0.014 0.000 0.895 272 L HN 0.356 nan 8.230 nan 0.000 0.439 273 Q N -1.377 118.486 119.800 0.106 0.000 2.062 273 Q HA -0.282 4.033 4.340 -0.042 0.000 0.209 273 Q C 2.077 178.148 176.000 0.118 0.000 0.996 273 Q CA 2.221 58.095 55.803 0.118 0.000 0.859 273 Q CB -0.419 28.353 28.738 0.057 0.000 0.920 273 Q HN 0.734 nan 8.270 nan 0.000 0.415 274 A N -0.449 122.418 122.820 0.078 0.000 2.095 274 A HA 0.029 4.324 4.320 -0.042 0.000 0.212 274 A C 1.971 179.579 177.584 0.040 0.000 1.162 274 A CA 0.481 52.549 52.037 0.051 0.000 0.753 274 A CB 0.003 19.024 19.000 0.036 0.000 0.840 274 A HN 0.262 nan 8.150 nan 0.000 0.468 275 V N -0.800 119.146 119.914 0.053 0.000 2.535 275 V HA 0.369 4.464 4.120 -0.042 0.000 0.246 275 V C 1.332 177.415 176.094 -0.017 0.000 1.045 275 V CA 1.898 64.217 62.300 0.031 0.000 1.058 275 V CB -0.656 31.193 31.823 0.042 0.000 0.689 275 V HN 1.356 nan 8.190 nan 0.000 0.461 276 G N 0.062 108.829 108.800 -0.054 0.000 2.725 276 G HA2 -0.166 3.769 3.960 -0.042 0.000 0.220 276 G HA3 -0.166 3.769 3.960 -0.042 0.000 0.220 276 G C -2.521 172.106 174.900 -0.456 0.000 1.357 276 G CA -0.415 44.453 45.100 -0.387 0.000 0.866 276 G HN 0.456 nan 8.290 nan 0.000 0.548 277 P HA 0.445 nan 4.420 nan 0.000 0.267 277 P C -0.045 176.884 177.300 -0.618 0.000 1.200 277 P CA 0.867 63.585 63.100 -0.637 0.000 0.772 277 P CB 0.672 31.869 31.700 -0.838 0.000 0.855 278 A N 3.405 125.922 122.820 -0.505 0.000 2.260 278 A HA 0.506 4.801 4.320 -0.042 0.000 0.312 278 A C -0.714 176.613 177.584 -0.429 0.000 1.321 278 A CA -0.406 51.432 52.037 -0.331 0.000 0.928 278 A CB -0.581 18.336 19.000 -0.139 0.000 1.158 278 A HN 0.402 nan 8.150 nan 0.000 0.542 279 F N 1.847 121.726 119.950 -0.118 0.000 2.404 279 F HA 0.359 4.871 4.527 -0.025 0.000 0.339 279 F C 0.722 176.519 175.800 -0.005 0.000 1.105 279 F CA -0.464 57.443 58.000 -0.154 0.000 1.087 279 F CB 1.603 40.444 39.000 -0.265 0.000 1.143 279 F HN 0.753 nan 8.300 nan 0.000 0.491 280 D N 1.610 122.139 120.400 0.216 0.000 2.433 280 D HA 0.116 4.731 4.640 -0.042 0.000 0.255 280 D C 1.009 177.425 176.300 0.194 0.000 1.226 280 D CA -0.566 53.531 54.000 0.161 0.000 1.015 280 D CB 0.493 41.358 40.800 0.108 0.000 1.091 280 D HN 0.410 nan 8.370 nan 0.000 0.527 281 L N -0.294 121.001 121.223 0.120 0.000 2.141 281 L HA -0.055 4.260 4.340 -0.042 0.000 0.209 281 L C 1.471 178.390 176.870 0.082 0.000 1.094 281 L CA 1.872 56.766 54.840 0.091 0.000 0.763 281 L CB -0.885 41.207 42.059 0.054 0.000 0.908 281 L HN 0.590 nan 8.230 nan 0.000 0.437 282 D N -1.710 118.746 120.400 0.093 0.000 2.092 282 D HA -0.329 4.286 4.640 -0.042 0.000 0.193 282 D C 2.076 178.429 176.300 0.089 0.000 0.994 282 D CA 1.796 55.840 54.000 0.074 0.000 0.828 282 D CB -0.310 40.538 40.800 0.080 0.000 0.963 282 D HN 0.511 nan 8.370 nan 0.000 0.450 283 Y N 1.263 121.586 120.300 0.037 0.000 2.097 283 Y HA -0.239 4.313 4.550 0.003 0.000 0.282 283 Y C 1.860 177.736 175.900 -0.040 0.000 1.152 283 Y CA 2.157 60.269 58.100 0.021 0.000 1.136 283 Y CB -0.466 38.059 38.460 0.109 0.000 0.975 283 Y HN -0.017 nan 8.280 nan 0.000 0.498 284 D N -0.090 120.295 120.400 -0.025 0.000 2.117 284 D HA -0.200 4.415 4.640 -0.042 0.000 0.197 284 D C 2.128 178.330 176.300 -0.164 0.000 0.987 284 D CA 1.695 55.608 54.000 -0.145 0.000 0.829 284 D CB -0.359 40.451 40.800 0.016 0.000 0.961 284 D HN 0.571 nan 8.370 nan 0.000 0.460 285 Q N 0.242 119.989 119.800 -0.089 0.000 2.061 285 Q HA -0.133 4.182 4.340 -0.042 0.000 0.204 285 Q C 1.926 177.856 176.000 -0.118 0.000 0.984 285 Q CA 1.046 56.801 55.803 -0.079 0.000 0.846 285 Q CB -0.031 28.682 28.738 -0.042 0.000 0.902 285 Q HN 0.201 nan 8.270 nan 0.000 0.421 286 N N 0.288 118.901 118.700 -0.145 0.000 2.223 286 N HA -0.154 4.561 4.740 -0.042 0.000 0.185 286 N C 1.605 176.977 175.510 -0.230 0.000 1.016 286 N CA 0.986 53.937 53.050 -0.166 0.000 0.863 286 N CB -0.156 38.245 38.487 -0.144 0.000 0.983 286 N HN 0.075 nan 8.380 nan 0.000 0.429 287 R N 1.051 121.335 120.500 -0.359 0.000 2.073 287 R HA 0.119 4.434 4.340 -0.042 0.000 0.234 287 R C 0.863 177.041 176.300 -0.203 0.000 1.134 287 R CA 0.992 56.872 56.100 -0.366 0.000 0.952 287 R CB -0.713 29.269 30.300 -0.529 0.000 0.850 287 R HN 0.210 nan 8.270 nan 0.000 0.433 291 N N 0.198 118.881 118.700 -0.029 0.000 2.043 291 N HA -0.195 4.520 4.740 -0.042 0.000 0.193 291 N C 1.425 176.955 175.510 0.033 0.000 1.037 291 N CA 2.418 55.465 53.050 -0.005 0.000 0.851 291 N CB 0.006 38.479 38.487 -0.024 0.000 1.027 291 N HN 0.482 nan 8.380 nan 0.000 0.422 292 T N -0.289 114.283 114.554 0.029 0.000 2.833 292 T HA -0.062 4.263 4.350 -0.042 0.000 0.269 292 T C 1.801 176.611 174.700 0.182 0.000 1.054 292 T CA 0.608 62.740 62.100 0.053 0.000 1.135 292 T CB -0.274 68.580 68.868 -0.023 0.000 0.869 292 T HN -0.031 nan 8.240 nan 0.000 0.466 293 L N 2.235 123.532 121.223 0.123 0.000 2.083 293 L HA 0.064 4.379 4.340 -0.042 0.000 0.209 293 L C 2.251 179.381 176.870 0.432 0.000 1.083 293 L CA 1.378 56.325 54.840 0.178 0.000 0.752 293 L CB -1.508 40.515 42.059 -0.060 0.000 0.899 293 L HN 0.391 nan 8.230 nan 0.000 0.433 294 N N -1.481 117.348 118.700 0.216 0.000 2.331 294 N HA -0.121 4.594 4.740 -0.042 0.000 0.180 294 N C 1.859 177.454 175.510 0.140 0.000 1.019 294 N CA 0.623 53.771 53.050 0.164 0.000 0.881 294 N CB 0.103 38.636 38.487 0.078 0.000 0.972 294 N HN 0.064 nan 8.380 nan 0.000 0.435 295 V N 0.564 120.561 119.914 0.138 0.000 2.380 295 V HA -0.144 3.951 4.120 -0.042 0.000 0.251 295 V C 1.180 177.269 176.094 -0.008 0.000 1.063 295 V CA 1.547 63.882 62.300 0.058 0.000 1.055 295 V CB -1.301 30.549 31.823 0.045 0.000 0.657 295 V HN 0.597 nan 8.190 nan 0.000 0.455 296 G N -0.025 108.790 108.800 0.026 0.000 2.692 296 G HA2 -0.091 3.844 3.960 -0.042 0.000 0.686 296 G HA3 -0.091 3.844 3.960 -0.042 0.000 0.686 296 G C -2.671 171.669 174.900 -0.933 0.000 1.243 296 G CA -0.493 44.372 45.100 -0.392 0.000 0.782 296 G HN 0.335 nan 8.290 nan 0.000 0.625 297 P HA 0.401 nan 4.420 nan 0.000 0.272 297 P C 0.543 177.499 177.300 -0.574 0.000 1.240 297 P CA 0.300 62.617 63.100 -1.306 0.000 0.791 297 P CB 0.603 31.675 31.700 -1.047 0.000 0.978 298 T N -1.244 113.084 114.554 -0.376 0.000 2.837 298 T HA 0.548 4.873 4.350 -0.042 0.000 0.285 298 T C 0.087 174.715 174.700 -0.121 0.000 0.984 298 T CA -0.754 61.227 62.100 -0.198 0.000 1.049 298 T CB 0.081 68.870 68.868 -0.132 0.000 0.947 298 T HN 0.229 nan 8.240 nan 0.000 0.472 299 L N 2.750 123.932 121.223 -0.069 0.000 2.556 299 L HA 0.369 4.684 4.340 -0.042 0.000 0.243 299 L C -0.145 176.749 176.870 0.039 0.000 1.331 299 L CA -0.854 53.989 54.840 0.004 0.000 0.927 299 L CB 0.692 42.743 42.059 -0.013 0.000 1.219 299 L HN 0.664 nan 8.230 nan 0.000 0.490 300 D N 4.090 124.534 120.400 0.073 0.000 2.343 300 D HA 0.156 4.771 4.640 -0.042 0.000 0.255 300 D C -1.442 174.959 176.300 0.169 0.000 1.187 300 D CA -1.504 52.551 54.000 0.092 0.000 0.875 300 D CB 1.752 42.605 40.800 0.090 0.000 1.136 300 D HN 0.197 nan 8.370 nan 0.000 0.469 301 P HA 0.121 nan 4.420 nan 0.000 0.255 301 P C 0.765 178.030 177.300 -0.057 0.000 1.301 301 P CA 0.097 63.204 63.100 0.012 0.000 0.817 301 P CB 0.421 32.103 31.700 -0.031 0.000 1.259 302 R N -0.391 120.131 120.500 0.036 0.000 2.297 302 R HA 0.154 4.469 4.340 -0.042 0.000 0.197 302 R C 0.961 177.258 176.300 -0.006 0.000 0.943 302 R CA -0.062 56.037 56.100 -0.002 0.000 1.038 302 R CB -0.336 29.983 30.300 0.032 0.000 0.957 302 R HN 0.268 nan 8.270 nan 0.000 0.484 303 F N 0.159 120.072 119.950 -0.062 0.000 2.450 303 F HA 0.226 4.730 4.527 -0.038 0.000 0.339 303 F C 0.216 175.952 175.800 -0.105 0.000 1.146 303 F CA -1.000 56.955 58.000 -0.075 0.000 1.267 303 F CB 0.443 39.411 39.000 -0.054 0.000 1.178 303 F HN -0.223 nan 8.300 nan 0.000 0.585 304 Q N 0.882 120.678 119.800 -0.008 0.000 2.235 304 Q HA 0.238 4.553 4.340 -0.042 0.000 0.250 304 Q C -0.151 175.770 176.000 -0.132 0.000 0.909 304 Q CA -0.452 55.239 55.803 -0.187 0.000 0.910 304 Q CB 1.744 30.303 28.738 -0.298 0.000 1.223 304 Q HN 0.983 nan 8.270 nan 0.000 0.432 305 T N 3.248 117.675 114.554 -0.210 0.000 3.145 305 T HA 0.249 4.574 4.350 -0.042 0.000 0.281 305 T C -1.554 173.054 174.700 -0.153 0.000 1.003 305 T CA -0.124 61.926 62.100 -0.083 0.000 0.901 305 T CB 0.034 68.869 68.868 -0.054 0.000 1.112 305 T HN 0.556 nan 8.240 nan 0.000 0.535 306 Y N -0.407 119.606 120.300 -0.479 0.000 2.656 306 Y HA 0.755 5.280 4.550 -0.041 0.000 0.334 306 Y C -1.079 174.587 175.900 -0.391 0.000 1.179 306 Y CA -1.898 55.877 58.100 -0.542 0.000 1.050 306 Y CB 0.717 38.397 38.460 -1.299 0.000 1.308 306 Y HN 0.118 nan 8.280 nan 0.000 0.456 307 R N 0.000 120.287 120.500 -0.355 0.000 2.888 307 R HA 0.668 4.983 4.340 -0.042 0.000 0.266 307 R C -2.039 174.282 176.300 0.036 0.000 1.020 307 R CA -0.993 54.901 56.100 -0.343 0.000 0.963 307 R CB 1.510 31.687 30.300 -0.205 0.000 1.197 307 R HN 0.629 nan 8.270 nan 0.000 0.481 308 Y N 0.844 121.229 120.300 0.142 0.000 2.310 308 Y HA 0.320 4.845 4.550 -0.041 0.000 0.326 308 Y C 0.869 176.829 175.900 0.099 0.000 1.151 308 Y CA -0.841 57.372 58.100 0.188 0.000 1.195 308 Y CB 1.564 40.131 38.460 0.177 0.000 1.210 308 Y HN 0.511 nan 8.280 nan 0.000 0.483 309 L N 1.622 123.025 121.223 0.299 0.000 2.537 309 L HA 0.304 4.619 4.340 -0.042 0.000 0.224 309 L C 0.479 177.430 176.870 0.135 0.000 1.065 309 L CA 0.205 55.149 54.840 0.175 0.000 0.860 309 L CB 0.474 42.623 42.059 0.150 0.000 1.086 309 L HN 0.402 nan 8.230 nan 0.000 0.482 310 R N 0.385 120.978 120.500 0.154 0.000 2.500 310 R HA 0.336 4.651 4.340 -0.042 0.000 0.299 310 R C -1.091 175.152 176.300 -0.096 0.000 1.038 310 R CA -0.263 55.864 56.100 0.045 0.000 0.903 310 R CB 1.417 31.749 30.300 0.052 0.000 1.177 310 R HN -0.169 nan 8.270 nan 0.000 0.455 311 T N 5.950 120.336 114.554 -0.279 0.000 2.897 311 T HA 0.295 4.620 4.350 -0.042 0.000 0.294 311 T C -2.406 172.085 174.700 -0.349 0.000 1.004 311 T CA -1.229 60.462 62.100 -0.681 0.000 1.106 311 T CB 1.331 69.886 68.868 -0.521 0.000 0.949 311 T HN 0.432 nan 8.240 nan 0.000 0.520 312 P HA 0.227 nan 4.420 nan 0.000 0.267 312 P C -0.192 177.051 177.300 -0.095 0.000 1.200 312 P CA -0.071 62.951 63.100 -0.130 0.000 0.772 312 P CB 0.566 32.221 31.700 -0.076 0.000 0.855 313 E N 0.734 120.907 120.200 -0.045 0.000 2.446 313 E HA 0.222 4.547 4.350 -0.042 0.000 0.276 313 E C -0.609 175.988 176.600 -0.004 0.000 0.969 313 E CA -0.773 55.611 56.400 -0.028 0.000 0.800 313 E CB 1.157 30.844 29.700 -0.022 0.000 1.341 313 E HN 0.419 nan 8.360 nan 0.000 0.460 314 E N 2.687 122.883 120.200 -0.007 0.000 2.299 314 E HA 0.162 4.487 4.350 -0.042 0.000 0.272 314 E C -1.941 174.684 176.600 0.042 0.000 1.043 314 E CA -1.386 55.011 56.400 -0.006 0.000 0.895 314 E CB 0.092 29.767 29.700 -0.040 0.000 1.011 314 E HN 0.098 nan 8.360 nan 0.000 0.432 315 P HA -0.077 nan 4.420 nan 0.000 0.269 315 P C 0.740 178.173 177.300 0.223 0.000 1.215 315 P CA 0.076 63.286 63.100 0.184 0.000 0.780 315 P CB 0.805 32.696 31.700 0.317 0.000 0.898 316 V N -0.945 119.084 119.914 0.192 0.000 3.590 316 V HA 0.164 4.259 4.120 -0.042 0.000 0.265 316 V C 0.527 176.774 176.094 0.254 0.000 1.239 316 V CA 0.740 63.153 62.300 0.188 0.000 1.117 316 V CB -1.082 30.802 31.823 0.101 0.000 0.818 316 V HN 0.660 nan 8.190 nan 0.000 0.451 317 K N -0.131 120.406 120.400 0.227 0.000 2.508 317 K HA 0.591 4.886 4.320 -0.042 0.000 0.260 317 K C -0.522 175.909 176.600 -0.281 0.000 0.949 317 K CA -1.084 55.230 56.287 0.045 0.000 0.834 317 K CB 1.804 34.285 32.500 -0.032 0.000 1.365 317 K HN 0.025 nan 8.250 nan 0.000 0.437 318 R N 1.204 121.130 120.500 -0.956 0.000 2.655 318 R HA -0.077 4.239 4.340 -0.042 0.000 0.266 318 R C -0.149 175.861 176.300 -0.483 0.000 0.981 318 R CA 0.720 56.148 56.100 -1.121 0.000 1.098 318 R CB 0.142 29.939 30.300 -0.837 0.000 0.928 318 R HN 0.608 nan 8.270 nan 0.000 0.425 319 D N 0.000 120.168 120.400 -0.387 0.000 6.856 319 D HA 0.000 4.615 4.640 -0.042 0.000 0.175 319 D CA 0.000 53.886 54.000 -0.189 0.000 0.868 319 D CB 0.000 40.728 40.800 -0.120 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683