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_E 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 0.000 176.475 176.600 -0.209 0.000 1.382 55 E CA 0.000 56.330 56.400 -0.116 0.000 0.976 55 E CB 0.000 29.758 29.700 0.096 0.000 0.812 56 W N 2.480 123.792 121.300 0.020 0.000 2.578 56 W HA 0.600 5.271 4.660 0.018 0.000 0.346 56 W C 0.035 176.561 176.519 0.012 0.000 1.075 56 W CA -0.267 57.087 57.345 0.016 0.000 1.233 56 W CB 1.696 31.170 29.460 0.023 0.000 1.358 56 W HN 0.179 nan 8.180 nan 0.000 0.574 57 S N 0.270 116.120 115.700 0.249 0.000 2.556 57 S HA 0.785 5.265 4.470 0.018 0.000 0.271 57 S C -0.957 173.713 174.600 0.118 0.000 1.135 57 S CA -0.964 57.322 58.200 0.145 0.000 0.858 57 S CB 1.827 65.076 63.200 0.083 0.000 1.114 57 S HN 0.262 nan 8.310 nan 0.000 0.468 58 S N 0.425 116.171 115.700 0.077 0.000 2.664 58 S HA 0.895 5.376 4.470 0.018 0.000 0.304 58 S C -0.744 173.881 174.600 0.042 0.000 1.099 58 S CA -0.555 57.676 58.200 0.052 0.000 1.003 58 S CB 1.706 64.924 63.200 0.031 0.000 1.092 58 S HN 0.849 nan 8.310 nan 0.000 0.525 59 T N 1.575 116.149 114.554 0.033 0.000 2.893 59 T HA 0.756 5.116 4.350 0.018 0.000 0.293 59 T C -1.053 173.674 174.700 0.046 0.000 1.027 59 T CA -0.478 61.646 62.100 0.039 0.000 0.988 59 T CB 1.652 70.538 68.868 0.030 0.000 1.043 59 T HN 0.712 nan 8.240 nan 0.000 0.461 60 A N 2.706 125.582 122.820 0.093 0.000 2.414 60 A HA 0.906 5.237 4.320 0.018 0.000 0.306 60 A C -1.096 176.603 177.584 0.191 0.000 1.054 60 A CA -0.725 51.404 52.037 0.154 0.000 0.724 60 A CB 0.930 20.093 19.000 0.272 0.000 1.267 60 A HN 0.823 nan 8.150 nan 0.000 0.418 61 I N 1.842 122.546 120.570 0.224 0.000 2.465 61 I HA 0.543 4.723 4.170 0.018 0.000 0.291 61 I C 0.271 176.578 176.117 0.316 0.000 1.014 61 I CA -0.379 61.052 61.300 0.218 0.000 1.093 61 I CB 2.540 40.621 38.000 0.135 0.000 1.267 61 I HN 0.826 nan 8.210 nan 0.000 0.431 62 T N 0.530 115.288 114.554 0.340 0.000 2.916 62 T HA 0.703 5.063 4.350 0.018 0.000 0.292 62 T C -1.064 173.813 174.700 0.296 0.000 1.064 62 T CA -0.673 61.646 62.100 0.364 0.000 1.011 62 T CB 2.830 71.987 68.868 0.481 0.000 1.152 62 T HN 0.474 nan 8.240 nan 0.000 0.510 63 D N -0.807 119.638 120.400 0.074 0.000 2.615 63 D HA 0.327 4.978 4.640 0.018 0.000 0.267 63 D C -0.669 175.161 176.300 -0.784 0.000 1.236 63 D CA -0.881 52.891 54.000 -0.380 0.000 0.839 63 D CB 1.873 42.584 40.800 -0.149 0.000 1.380 63 D HN 0.833 nan 8.370 nan 0.000 0.433 64 R N 0.854 120.610 120.500 -1.239 0.000 2.619 64 R HA 0.236 4.586 4.340 0.018 0.000 0.268 64 R C -1.982 174.154 176.300 -0.274 0.000 0.990 64 R CA -0.722 54.971 56.100 -0.678 0.000 1.092 64 R CB -0.618 29.452 30.300 -0.383 0.000 0.935 64 R HN 0.220 nan 8.270 nan 0.000 0.415 65 P HA 0.071 nan 4.420 nan 0.000 0.289 65 P C -0.511 176.725 177.300 -0.105 0.000 1.299 65 P CA -0.459 62.559 63.100 -0.137 0.000 0.766 65 P CB 0.676 32.322 31.700 -0.091 0.000 1.226 66 T N -3.765 110.722 114.554 -0.111 0.000 2.940 66 T HA 0.304 4.665 4.350 0.018 0.000 0.288 66 T C 1.470 176.092 174.700 -0.129 0.000 1.033 66 T CA -0.787 61.246 62.100 -0.112 0.000 1.033 66 T CB 0.398 69.201 68.868 -0.108 0.000 1.079 66 T HN 0.074 nan 8.240 nan 0.000 0.496 67 V N 1.561 121.353 119.914 -0.202 0.000 2.250 67 V HA -0.252 3.878 4.120 0.018 0.000 0.253 67 V C 1.870 177.832 176.094 -0.219 0.000 1.065 67 V CA 2.002 64.098 62.300 -0.341 0.000 1.039 67 V CB -1.538 29.948 31.823 -0.561 0.000 0.647 67 V HN 1.013 nan 8.190 nan 0.000 0.446 71 G N 1.226 110.012 108.800 -0.024 0.000 2.581 71 G HA2 -0.328 3.642 3.960 0.018 0.000 0.291 71 G HA3 -0.328 3.642 3.960 0.018 0.000 0.291 71 G C 0.971 175.867 174.900 -0.006 0.000 1.277 71 G CA 0.472 45.571 45.100 -0.001 0.000 0.959 71 G HN 0.490 nan 8.290 nan 0.000 0.554 72 G N -1.086 107.714 108.800 0.000 0.000 2.549 72 G HA2 -0.156 3.815 3.960 0.018 0.000 0.222 72 G HA3 -0.156 3.815 3.960 0.018 0.000 0.222 72 G C 1.466 176.351 174.900 -0.026 0.000 1.100 72 G CA 2.001 47.096 45.100 -0.008 0.000 0.739 72 G HN 1.023 nan 8.290 nan 0.000 0.577 73 Y N -0.224 119.931 120.300 -0.242 0.000 2.242 73 Y HA -0.115 4.446 4.550 0.018 0.000 0.291 73 Y C 2.389 178.194 175.900 -0.159 0.000 1.137 73 Y CA 1.450 59.356 58.100 -0.323 0.000 1.181 73 Y CB -0.359 37.573 38.460 -0.880 0.000 0.989 73 Y HN 0.249 nan 8.280 nan 0.000 0.527 74 Y N 0.960 121.126 120.300 -0.224 0.000 2.089 74 Y HA -0.277 4.284 4.550 0.019 0.000 0.282 74 Y C 2.902 178.693 175.900 -0.182 0.000 1.139 74 Y CA 2.446 60.420 58.100 -0.211 0.000 1.123 74 Y CB -0.926 37.481 38.460 -0.088 0.000 0.980 74 Y HN 0.258 nan 8.280 nan 0.000 0.493 75 S N -0.222 115.454 115.700 -0.039 0.000 2.400 75 S HA -0.240 4.240 4.470 0.018 0.000 0.232 75 S C 1.756 176.305 174.600 -0.085 0.000 1.025 75 S CA 1.382 59.537 58.200 -0.074 0.000 0.993 75 S CB -0.523 62.695 63.200 0.029 0.000 0.808 75 S HN 0.600 nan 8.310 nan 0.000 0.478 76 Q N 0.716 120.458 119.800 -0.096 0.000 2.083 76 Q HA -0.043 4.308 4.340 0.018 0.000 0.198 76 Q C 2.336 178.343 176.000 0.011 0.000 0.969 76 Q CA 1.520 57.348 55.803 0.042 0.000 0.838 76 Q CB -0.499 28.235 28.738 -0.007 0.000 0.900 76 Q HN 0.658 nan 8.270 nan 0.000 0.436 77 Q N 0.715 120.327 119.800 -0.313 0.000 2.119 77 Q HA -0.109 4.241 4.340 0.018 0.000 0.201 77 Q C 1.986 177.824 176.000 -0.269 0.000 0.972 77 Q CA 1.264 56.856 55.803 -0.351 0.000 0.847 77 Q CB 0.115 28.443 28.738 -0.684 0.000 0.903 77 Q HN 0.225 nan 8.270 nan 0.000 0.433 78 Q N -1.036 118.549 119.800 -0.358 0.000 2.172 78 Q HA -0.105 4.245 4.340 0.018 0.000 0.200 78 Q C 1.824 177.740 176.000 -0.140 0.000 0.964 78 Q CA 0.894 56.513 55.803 -0.306 0.000 0.855 78 Q CB -0.207 28.250 28.738 -0.467 0.000 0.918 78 Q HN 0.440 nan 8.270 nan 0.000 0.444 79 F N 1.262 121.099 119.950 -0.188 0.000 2.075 79 F HA -0.194 4.344 4.527 0.018 0.000 0.297 79 F C 1.985 177.674 175.800 -0.185 0.000 1.113 79 F CA 1.188 59.101 58.000 -0.144 0.000 1.218 79 F CB -0.364 38.593 39.000 -0.072 0.000 0.984 79 F HN -0.046 nan 8.300 nan 0.000 0.472 80 L N 0.031 121.110 121.223 -0.241 0.000 2.046 80 L HA -0.232 4.118 4.340 0.018 0.000 0.208 80 L C 2.705 179.397 176.870 -0.297 0.000 1.077 80 L CA 1.587 56.223 54.840 -0.340 0.000 0.747 80 L CB -0.671 41.312 42.059 -0.126 0.000 0.896 80 L HN 0.119 nan 8.230 nan 0.000 0.432 81 R N 0.248 120.620 120.500 -0.214 0.000 2.117 81 R HA -0.180 4.170 4.340 0.018 0.000 0.243 81 R C 1.503 177.686 176.300 -0.197 0.000 1.143 81 R CA 1.768 57.761 56.100 -0.177 0.000 0.968 81 R CB -0.434 29.775 30.300 -0.151 0.000 0.863 81 R HN 0.515 nan 8.270 nan 0.000 0.444 82 N N 0.034 118.588 118.700 -0.243 0.000 2.501 82 N HA 0.016 4.766 4.740 0.018 0.000 0.195 82 N C 0.933 176.283 175.510 -0.268 0.000 1.213 82 N CA 0.058 52.974 53.050 -0.222 0.000 0.864 82 N CB 0.303 38.672 38.487 -0.197 0.000 0.999 82 N HN 0.189 nan 8.380 nan 0.000 0.454 83 L N -0.502 120.534 121.223 -0.311 0.000 2.526 83 L HA 0.053 4.404 4.340 0.018 0.000 0.210 83 L C 1.804 178.554 176.870 -0.202 0.000 1.048 83 L CA 0.330 54.993 54.840 -0.295 0.000 0.852 83 L CB -0.303 41.510 42.059 -0.410 0.000 1.128 83 L HN 0.149 nan 8.230 nan 0.000 0.482 84 D N 0.680 120.971 120.400 -0.182 0.000 2.221 84 D HA -0.142 4.509 4.640 0.018 0.000 0.204 84 D C 0.965 177.206 176.300 -0.098 0.000 0.982 84 D CA 0.809 54.732 54.000 -0.129 0.000 0.857 84 D CB -0.244 40.490 40.800 -0.109 0.000 0.934 84 D HN 0.085 nan 8.370 nan 0.000 0.475 96 S N 0.585 116.324 115.700 0.065 0.000 2.626 96 S HA 0.544 5.025 4.470 0.018 0.000 0.257 96 S C 0.619 175.295 174.600 0.126 0.000 1.288 96 S CA -0.542 57.713 58.200 0.092 0.000 0.980 96 S CB 0.528 63.786 63.200 0.096 0.000 0.975 96 S HN 0.289 nan 8.310 nan 0.000 0.577 100 E N 1.612 121.922 120.200 0.184 0.000 2.072 100 E HA -0.041 4.319 4.350 0.018 0.000 0.191 100 E C 2.044 178.768 176.600 0.207 0.000 0.985 100 E CA 1.100 57.609 56.400 0.181 0.000 0.801 100 E CB 0.108 29.914 29.700 0.176 0.000 0.750 100 E HN 0.227 nan 8.360 nan 0.000 0.452 101 A N 1.117 124.087 122.820 0.250 0.000 1.892 101 A HA -0.252 4.079 4.320 0.018 0.000 0.218 101 A C 2.072 179.808 177.584 0.254 0.000 1.188 101 A CA 1.727 53.911 52.037 0.245 0.000 0.631 101 A CB -0.954 18.209 19.000 0.272 0.000 0.822 101 A HN 0.380 nan 8.150 nan 0.000 0.447 102 Y N 0.600 120.987 120.300 0.145 0.000 2.293 102 Y HA -0.160 4.401 4.550 0.017 0.000 0.291 102 Y C 2.356 178.369 175.900 0.189 0.000 1.137 102 Y CA 2.001 60.206 58.100 0.175 0.000 1.202 102 Y CB -0.225 38.315 38.460 0.134 0.000 0.990 102 Y HN 0.401 nan 8.280 nan 0.000 0.537 103 K N 0.154 120.623 120.400 0.116 0.000 2.063 103 K HA -0.278 4.053 4.320 0.018 0.000 0.208 103 K C 2.060 178.611 176.600 -0.082 0.000 1.048 103 K CA 1.961 58.251 56.287 0.005 0.000 0.928 103 K CB -0.210 32.329 32.500 0.066 0.000 0.713 103 K HN 0.258 nan 8.250 nan 0.000 0.442 104 E N 0.249 120.433 120.200 -0.026 0.000 2.106 104 E HA -0.177 4.183 4.350 0.018 0.000 0.192 104 E C 1.711 178.224 176.600 -0.145 0.000 0.984 104 E CA 1.168 57.512 56.400 -0.095 0.000 0.806 104 E CB -0.412 29.272 29.700 -0.027 0.000 0.750 104 E HN 0.411 nan 8.360 nan 0.000 0.458 105 F N 0.426 120.237 119.950 -0.231 0.000 2.095 105 F HA -0.068 4.469 4.527 0.017 0.000 0.298 105 F C 0.918 176.481 175.800 -0.394 0.000 1.104 105 F CA 0.784 58.620 58.000 -0.273 0.000 1.232 105 F CB -0.479 38.420 39.000 -0.167 0.000 0.987 105 F HN -0.165 nan 8.300 nan 0.000 0.475 109 L N 2.002 122.780 121.223 -0.742 0.000 2.013 109 L HA -0.037 4.313 4.340 0.018 0.000 0.212 109 L C 2.048 178.693 176.870 -0.375 0.000 1.073 109 L CA 2.757 57.184 54.840 -0.689 0.000 0.753 109 L CB -0.631 40.808 42.059 -1.034 0.000 0.890 109 L HN 0.354 nan 8.230 nan 0.000 0.432 110 A N -1.995 120.469 122.820 -0.593 0.000 2.123 110 A HA 0.055 4.385 4.320 0.018 0.000 0.214 110 A C 1.460 178.991 177.584 -0.088 0.000 1.152 110 A CA 0.681 52.501 52.037 -0.361 0.000 0.728 110 A CB -0.602 18.060 19.000 -0.564 0.000 0.814 110 A HN 0.451 nan 8.150 nan 0.000 0.464 111 S N -0.724 114.916 115.700 -0.101 0.000 2.533 111 S HA 0.018 4.498 4.470 0.018 0.000 0.282 111 S C 0.878 175.562 174.600 0.140 0.000 1.304 111 S CA -0.391 57.822 58.200 0.022 0.000 1.063 111 S CB 0.077 63.260 63.200 -0.029 0.000 0.881 111 S HN 0.499 nan 8.310 nan 0.000 0.493 112 W N 4.386 125.694 121.300 0.013 0.000 2.335 112 W HA -0.165 4.506 4.660 0.017 0.000 0.311 112 W C 0.992 177.552 176.519 0.068 0.000 1.213 112 W CA 2.077 59.448 57.345 0.044 0.000 1.274 112 W CB -0.740 28.738 29.460 0.030 0.000 1.148 112 W HN 0.805 nan 8.180 nan 0.000 0.498 113 D N -0.301 120.293 120.400 0.324 0.000 2.116 113 D HA -0.188 4.463 4.640 0.018 0.000 0.193 113 D C 2.151 178.548 176.300 0.161 0.000 0.998 113 D CA 2.657 56.789 54.000 0.219 0.000 0.836 113 D CB -0.859 40.036 40.800 0.159 0.000 0.951 113 D HN 0.064 nan 8.370 nan 0.000 0.449 114 T N 0.421 115.063 114.554 0.146 0.000 2.788 114 T HA -0.109 4.252 4.350 0.018 0.000 0.268 114 T C 1.988 176.871 174.700 0.306 0.000 1.044 114 T CA 0.954 63.183 62.100 0.214 0.000 1.139 114 T CB -0.005 68.920 68.868 0.096 0.000 0.867 114 T HN 0.142 nan 8.240 nan 0.000 0.454 115 R N 0.358 120.958 120.500 0.167 0.000 2.090 115 R HA 0.069 4.420 4.340 0.018 0.000 0.228 115 R C 2.701 179.056 176.300 0.092 0.000 1.110 115 R CA 0.929 57.069 56.100 0.067 0.000 0.973 115 R CB -0.161 30.055 30.300 -0.140 0.000 0.869 115 R HN 0.275 nan 8.270 nan 0.000 0.440 116 R N 1.351 121.846 120.500 -0.008 0.000 2.070 116 R HA -0.160 4.191 4.340 0.018 0.000 0.233 116 R C 1.672 177.994 176.300 0.037 0.000 1.137 116 R CA 1.784 57.879 56.100 -0.008 0.000 0.945 116 R CB -0.008 30.289 30.300 -0.005 0.000 0.845 116 R HN 0.219 nan 8.270 nan 0.000 0.430 117 E N -0.392 119.867 120.200 0.099 0.000 2.106 117 E HA -0.186 4.174 4.350 0.018 0.000 0.192 117 E C 1.680 178.261 176.600 -0.033 0.000 0.984 117 E CA 1.165 57.628 56.400 0.105 0.000 0.806 117 E CB -0.218 29.627 29.700 0.242 0.000 0.750 117 E HN 0.288 nan 8.360 nan 0.000 0.458 118 F N 0.275 120.045 119.950 -0.301 0.000 2.063 118 F HA -0.275 4.263 4.527 0.018 0.000 0.298 118 F C 1.602 177.064 175.800 -0.562 0.000 1.109 118 F CA 1.843 59.335 58.000 -0.847 0.000 1.212 118 F CB -0.574 37.981 39.000 -0.741 0.000 0.973 118 F HN 0.068 nan 8.300 nan 0.000 0.480 119 W N 0.543 121.595 121.300 -0.413 0.000 2.335 119 W HA -0.169 4.502 4.660 0.018 0.000 0.311 119 W C 2.416 178.632 176.519 -0.506 0.000 1.213 119 W CA 1.226 58.268 57.345 -0.505 0.000 1.274 119 W CB -0.795 28.439 29.460 -0.377 0.000 1.148 119 W HN 0.015 nan 8.180 nan 0.000 0.498 120 L N 0.322 121.390 121.223 -0.258 0.000 2.189 120 L HA -0.232 4.119 4.340 0.018 0.000 0.214 120 L C 2.488 179.333 176.870 -0.043 0.000 1.097 120 L CA 1.158 55.896 54.840 -0.170 0.000 0.764 120 L CB -0.647 41.354 42.059 -0.097 0.000 0.900 120 L HN 0.139 nan 8.230 nan 0.000 0.436 121 Q N -0.308 119.388 119.800 -0.175 0.000 2.222 121 Q HA 0.049 4.400 4.340 0.018 0.000 0.206 121 Q C -0.061 175.815 176.000 -0.207 0.000 0.877 121 Q CA 0.135 55.846 55.803 -0.152 0.000 0.958 121 Q CB 0.448 29.087 28.738 -0.165 0.000 1.075 121 Q HN 0.128 nan 8.270 nan 0.000 0.483 122 T N 0.979 115.420 114.554 -0.189 0.000 2.824 122 T HA 0.180 4.541 4.350 0.018 0.000 0.280 122 T C 0.288 175.021 174.700 0.054 0.000 0.995 122 T CA -0.576 61.427 62.100 -0.161 0.000 1.009 122 T CB 1.310 69.997 68.868 -0.301 0.000 0.955 122 T HN 0.093 nan 8.240 nan 0.000 0.452 123 D N 1.947 122.374 120.400 0.045 0.000 2.144 123 D HA -0.102 4.549 4.640 0.018 0.000 0.199 123 D C 1.456 177.817 176.300 0.103 0.000 0.984 123 D CA 1.236 55.273 54.000 0.062 0.000 0.834 123 D CB -0.124 40.701 40.800 0.042 0.000 0.955 123 D HN 0.676 nan 8.370 nan 0.000 0.465 124 Y N 0.601 120.940 120.300 0.066 0.000 2.040 124 Y HA -0.400 4.160 4.550 0.018 0.000 0.275 124 Y C 2.439 178.421 175.900 0.136 0.000 1.171 124 Y CA 2.053 60.227 58.100 0.124 0.000 1.123 124 Y CB -0.645 37.955 38.460 0.235 0.000 0.963 124 Y HN 0.010 nan 8.280 nan 0.000 0.493 125 Y N 0.977 121.416 120.300 0.233 0.000 2.114 125 Y HA -0.232 4.329 4.550 0.018 0.000 0.284 125 Y C 2.338 178.225 175.900 -0.021 0.000 1.143 125 Y CA 2.265 60.413 58.100 0.080 0.000 1.135 125 Y CB -0.557 38.003 38.460 0.166 0.000 0.980 125 Y HN 0.079 nan 8.280 nan 0.000 0.499 126 K N -0.081 120.288 120.400 -0.051 0.000 2.044 126 K HA -0.270 4.060 4.320 0.018 0.000 0.210 126 K C 2.078 178.537 176.600 -0.234 0.000 1.049 126 K CA 2.154 58.336 56.287 -0.176 0.000 0.927 126 K CB -0.311 32.178 32.500 -0.019 0.000 0.713 126 K HN 0.491 nan 8.250 nan 0.000 0.443 127 Q N 0.173 119.867 119.800 -0.175 0.000 2.437 127 Q HA -0.051 4.300 4.340 0.018 0.000 0.210 127 Q C 0.475 176.339 176.000 -0.226 0.000 0.972 127 Q CA 0.772 56.473 55.803 -0.170 0.000 0.903 127 Q CB 0.192 28.847 28.738 -0.137 0.000 0.967 127 Q HN 0.197 nan 8.270 nan 0.000 0.486 131 G N 1.484 110.246 108.800 -0.064 0.000 2.143 131 G HA2 -0.289 3.681 3.960 0.018 0.000 0.249 131 G HA3 -0.289 3.681 3.960 0.018 0.000 0.249 131 G C -0.116 174.771 174.900 -0.023 0.000 0.981 131 G CA 0.698 45.775 45.100 -0.039 0.000 0.665 131 G HN 1.403 nan 8.290 nan 0.000 0.528 132 N N -0.878 117.808 118.700 -0.023 0.000 2.321 132 N HA 0.645 5.396 4.740 0.018 0.000 0.299 132 N C 1.131 176.643 175.510 0.002 0.000 1.048 132 N CA 0.363 53.408 53.050 -0.009 0.000 0.836 132 N CB 1.699 40.179 38.487 -0.012 0.000 1.269 132 N HN -0.064 nan 8.380 nan 0.000 0.486 133 S N 1.924 117.632 115.700 0.013 0.000 2.387 133 S HA 0.002 4.482 4.470 0.018 0.000 0.226 133 S C 1.554 176.174 174.600 0.035 0.000 1.026 133 S CA 0.895 59.112 58.200 0.028 0.000 0.972 133 S CB -0.130 63.086 63.200 0.027 0.000 0.814 133 S HN 0.537 nan 8.310 nan 0.000 0.477 134 K N 0.917 121.332 120.400 0.024 0.000 2.076 134 K HA 0.122 4.452 4.320 0.018 0.000 0.204 134 K C 2.188 178.804 176.600 0.025 0.000 1.051 134 K CA 1.091 57.393 56.287 0.026 0.000 0.949 134 K CB -0.494 32.016 32.500 0.017 0.000 0.726 134 K HN 0.341 nan 8.250 nan 0.000 0.443 135 A N 1.703 124.531 122.820 0.013 0.000 1.898 135 A HA -0.156 4.175 4.320 0.018 0.000 0.216 135 A C 1.640 179.232 177.584 0.013 0.000 1.181 135 A CA 1.834 53.874 52.037 0.004 0.000 0.620 135 A CB -0.374 18.618 19.000 -0.013 0.000 0.819 135 A HN 0.280 nan 8.150 nan 0.000 0.442 136 D N 0.159 120.572 120.400 0.022 0.000 2.178 136 D HA 0.016 4.666 4.640 0.018 0.000 0.202 136 D C 2.121 178.516 176.300 0.157 0.000 0.974 136 D CA 1.313 55.348 54.000 0.060 0.000 0.841 136 D CB -0.364 40.459 40.800 0.038 0.000 0.953 136 D HN 0.434 nan 8.370 nan 0.000 0.478 137 A N 1.091 123.975 122.820 0.107 0.000 1.898 137 A HA 0.043 4.373 4.320 0.018 0.000 0.216 137 A C 2.314 179.946 177.584 0.079 0.000 1.181 137 A CA 1.813 53.909 52.037 0.100 0.000 0.620 137 A CB -0.600 18.447 19.000 0.077 0.000 0.819 137 A HN 0.218 nan 8.150 nan 0.000 0.442 138 A N -0.411 122.444 122.820 0.059 0.000 1.933 138 A HA -0.031 4.300 4.320 0.018 0.000 0.218 138 A C 2.123 179.725 177.584 0.029 0.000 1.175 138 A CA 1.687 53.749 52.037 0.041 0.000 0.628 138 A CB -0.600 18.415 19.000 0.025 0.000 0.814 138 A HN 0.670 nan 8.150 nan 0.000 0.444 139 L N -0.694 120.556 121.223 0.046 0.000 2.017 139 L HA -0.129 4.221 4.340 0.018 0.000 0.208 139 L C 2.227 179.119 176.870 0.038 0.000 1.073 139 L CA 2.036 56.902 54.840 0.043 0.000 0.745 139 L CB -0.573 41.520 42.059 0.057 0.000 0.894 139 L HN 0.343 nan 8.230 nan 0.000 0.432 140 L N -0.290 120.998 121.223 0.109 0.000 2.079 140 L HA -0.245 4.105 4.340 0.018 0.000 0.210 140 L C 2.060 178.821 176.870 -0.182 0.000 1.081 140 L CA 2.308 57.086 54.840 -0.104 0.000 0.752 140 L CB -1.068 40.923 42.059 -0.114 0.000 0.896 140 L HN 0.508 nan 8.230 nan 0.000 0.433 141 D N -0.783 119.577 120.400 -0.066 0.000 2.097 141 D HA -0.147 4.503 4.640 0.018 0.000 0.197 141 D C 1.333 177.572 176.300 -0.101 0.000 0.984 141 D CA 0.672 54.651 54.000 -0.035 0.000 0.826 141 D CB -0.028 40.822 40.800 0.083 0.000 0.973 141 D HN 0.540 nan 8.370 nan 0.000 0.460 145 N N 1.897 120.445 118.700 -0.254 0.000 2.571 145 N HA 0.025 4.775 4.740 0.018 0.000 0.189 145 N C 0.780 176.251 175.510 -0.064 0.000 1.154 145 N CA 0.929 53.917 53.050 -0.102 0.000 0.907 145 N CB -0.386 38.094 38.487 -0.011 0.000 0.977 145 N HN 0.534 nan 8.380 nan 0.000 0.449 146 N N -0.036 118.612 118.700 -0.087 0.000 2.336 146 N HA 0.176 4.926 4.740 0.018 0.000 0.189 146 N C -0.250 175.268 175.510 0.013 0.000 1.113 146 N CA 0.001 53.031 53.050 -0.033 0.000 0.858 146 N CB 0.745 39.194 38.487 -0.063 0.000 0.970 146 N HN 0.087 nan 8.380 nan 0.000 0.471 147 I N 1.528 122.091 120.570 -0.012 0.000 2.330 147 I HA 0.189 4.370 4.170 0.018 0.000 0.289 147 I C -0.763 175.328 176.117 -0.042 0.000 1.001 147 I CA -0.454 60.793 61.300 -0.088 0.000 1.193 147 I CB 1.461 39.268 38.000 -0.322 0.000 1.345 147 I HN -0.131 nan 8.210 nan 0.000 0.461 148 Q N 5.597 125.399 119.800 0.003 0.000 2.341 148 Q HA 0.412 4.763 4.340 0.018 0.000 0.268 148 Q C -1.007 175.050 176.000 0.096 0.000 1.013 148 Q CA -0.449 55.382 55.803 0.047 0.000 0.798 148 Q CB 2.327 31.078 28.738 0.022 0.000 1.253 148 Q HN 0.498 nan 8.270 nan 0.000 0.457 149 F N 3.356 123.303 119.950 -0.004 0.000 2.404 149 F HA 0.619 5.156 4.527 0.018 0.000 0.339 149 F C -1.015 174.793 175.800 0.014 0.000 1.105 149 F CA -0.928 57.074 58.000 0.003 0.000 1.087 149 F CB 0.598 39.593 39.000 -0.009 0.000 1.143 149 F HN 0.444 nan 8.300 nan 0.000 0.491 150 I N 8.230 128.231 120.570 -0.948 0.000 2.448 150 I HA 0.326 4.507 4.170 0.018 0.000 0.281 150 I C -2.267 173.263 176.117 -0.978 0.000 1.027 150 I CA -2.136 58.739 61.300 -0.707 0.000 1.111 150 I CB 1.363 39.169 38.000 -0.323 0.000 1.236 150 I HN 0.413 nan 8.210 nan 0.000 0.452 151 P HA 0.123 nan 4.420 nan 0.000 0.269 151 P C 0.343 177.536 177.300 -0.178 0.000 1.209 151 P CA -0.032 62.877 63.100 -0.319 0.000 0.776 151 P CB 0.713 32.429 31.700 0.027 0.000 0.876 152 G N 1.060 109.814 108.800 -0.077 0.000 2.616 152 G HA2 0.312 4.282 3.960 0.018 0.000 0.268 152 G HA3 0.312 4.282 3.960 0.018 0.000 0.268 152 G C -0.938 173.886 174.900 -0.126 0.000 1.213 152 G CA -0.044 44.942 45.100 -0.190 0.000 0.926 152 G HN 0.508 nan 8.290 nan 0.000 0.523 153 D N -0.773 119.487 120.400 -0.234 0.000 2.476 153 D HA 0.300 4.951 4.640 0.018 0.000 0.251 153 D C 0.090 176.303 176.300 -0.145 0.000 1.291 153 D CA -0.753 53.202 54.000 -0.076 0.000 0.939 153 D CB 0.683 41.458 40.800 -0.042 0.000 1.221 153 D HN 0.085 nan 8.370 nan 0.000 0.567 154 F N 1.278 121.255 119.950 0.046 0.000 2.771 154 F HA 0.001 4.539 4.527 0.018 0.000 0.299 154 F C 2.339 178.158 175.800 0.031 0.000 1.177 154 F CA 0.591 58.616 58.000 0.041 0.000 1.450 154 F CB -0.229 38.800 39.000 0.049 0.000 1.114 154 F HN 0.343 nan 8.300 nan 0.000 0.587 155 T N -1.473 113.163 114.554 0.136 0.000 2.821 155 T HA -0.166 4.195 4.350 0.018 0.000 0.267 155 T C 1.932 176.661 174.700 0.048 0.000 1.046 155 T CA 0.922 63.073 62.100 0.085 0.000 1.139 155 T CB -0.140 68.763 68.868 0.059 0.000 0.871 155 T HN 0.235 nan 8.240 nan 0.000 0.454 156 R N 0.593 121.099 120.500 0.010 0.000 2.427 156 R HA 0.518 4.868 4.340 0.018 0.000 0.262 156 R C 0.673 176.950 176.300 -0.038 0.000 0.943 156 R CA 0.366 56.457 56.100 -0.015 0.000 1.081 156 R CB -0.008 30.273 30.300 -0.031 0.000 1.166 156 R HN 0.393 nan 8.270 nan 0.000 0.534 157 A N 0.407 123.207 122.820 -0.034 0.000 2.791 157 A HA -0.142 4.188 4.320 0.018 0.000 0.292 157 A C -0.095 177.375 177.584 -0.190 0.000 1.487 157 A CA 0.672 52.674 52.037 -0.058 0.000 0.760 157 A CB -2.000 17.009 19.000 0.015 0.000 1.031 157 A HN 0.079 nan 8.150 nan 0.000 0.503 158 V N 0.695 120.401 119.914 -0.346 0.000 2.383 158 V HA 0.290 4.421 4.120 0.018 0.000 0.275 158 V C 0.662 176.390 176.094 -0.610 0.000 1.036 158 V CA -0.296 61.793 62.300 -0.350 0.000 0.889 158 V CB 1.332 33.011 31.823 -0.240 0.000 0.985 158 V HN 0.627 nan 8.190 nan 0.000 0.459 159 N N 2.730 121.219 118.700 -0.351 0.000 2.493 159 N HA 0.249 5.000 4.740 0.018 0.000 0.275 159 N C -0.512 174.944 175.510 -0.090 0.000 1.186 159 N CA -0.730 52.186 53.050 -0.223 0.000 0.978 159 N CB 0.581 39.071 38.487 0.004 0.000 1.184 159 N HN 0.617 nan 8.380 nan 0.000 0.487 160 D N 0.457 120.915 120.400 0.095 0.000 2.472 160 D HA 0.072 4.723 4.640 0.018 0.000 0.237 160 D C -0.137 176.212 176.300 0.082 0.000 1.141 160 D CA 0.672 54.730 54.000 0.096 0.000 0.875 160 D CB 0.498 41.553 40.800 0.426 0.000 1.192 160 D HN 0.514 nan 8.370 nan 0.000 0.450 161 S N -0.410 115.244 115.700 -0.078 0.000 2.537 161 S HA 0.560 5.041 4.470 0.018 0.000 0.270 161 S C -1.002 173.579 174.600 -0.032 0.000 1.142 161 S CA -0.988 57.216 58.200 0.006 0.000 0.870 161 S CB 2.063 65.251 63.200 -0.019 0.000 1.112 161 S HN 0.294 nan 8.310 nan 0.000 0.466 162 V N 1.626 121.600 119.914 0.100 0.000 2.656 162 V HA 0.757 4.888 4.120 0.018 0.000 0.307 162 V C -1.022 175.117 176.094 0.075 0.000 1.051 162 V CA -0.587 61.790 62.300 0.130 0.000 0.893 162 V CB 1.819 33.790 31.823 0.246 0.000 0.999 162 V HN 1.088 nan 8.190 nan 0.000 0.426 163 K N 5.079 125.503 120.400 0.041 0.000 2.259 163 K HA 0.707 5.038 4.320 0.018 0.000 0.252 163 K C -1.736 174.872 176.600 0.012 0.000 0.936 163 K CA -0.766 55.537 56.287 0.027 0.000 0.810 163 K CB 1.968 34.477 32.500 0.015 0.000 1.143 163 K HN 0.717 nan 8.250 nan 0.000 0.427 164 L N 5.724 126.959 121.223 0.019 0.000 2.409 164 L HA 0.525 4.875 4.340 0.018 0.000 0.272 164 L C -1.294 175.613 176.870 0.061 0.000 0.980 164 L CA -0.671 54.183 54.840 0.022 0.000 0.826 164 L CB 1.284 43.335 42.059 -0.015 0.000 1.268 164 L HN 0.642 nan 8.230 nan 0.000 0.407 165 I N 4.609 125.223 120.570 0.073 0.000 2.428 165 I HA 0.795 4.975 4.170 0.018 0.000 0.296 165 I C 0.137 176.311 176.117 0.094 0.000 0.985 165 I CA -0.248 61.103 61.300 0.085 0.000 1.260 165 I CB 1.741 39.773 38.000 0.053 0.000 1.389 165 I HN 0.753 nan 8.210 nan 0.000 0.484 166 A N 4.233 127.133 122.820 0.134 0.000 2.581 166 A HA 0.442 4.773 4.320 0.018 0.000 0.290 166 A C 0.058 177.818 177.584 0.294 0.000 1.119 166 A CA -0.568 51.555 52.037 0.144 0.000 0.670 166 A CB 1.157 20.131 19.000 -0.043 0.000 1.280 166 A HN 0.729 nan 8.150 nan 0.000 0.425 167 E N -0.340 120.083 120.200 0.371 0.000 2.285 167 E HA 0.044 4.405 4.350 0.018 0.000 0.194 167 E C 0.451 177.260 176.600 0.348 0.000 0.997 167 E CA 1.375 57.986 56.400 0.351 0.000 0.845 167 E CB 0.123 29.982 29.700 0.265 0.000 0.782 167 E HN 0.766 nan 8.360 nan 0.000 0.491 168 T N -4.145 110.496 114.554 0.144 0.000 2.906 168 T HA 0.608 4.968 4.350 0.018 0.000 0.295 168 T C 0.818 175.182 174.700 -0.559 0.000 1.075 168 T CA -0.411 61.509 62.100 -0.300 0.000 1.005 168 T CB 1.885 70.647 68.868 -0.177 0.000 1.136 168 T HN -0.107 nan 8.240 nan 0.000 0.498 169 A N 1.312 123.413 122.820 -1.199 0.000 1.865 169 A HA 0.143 4.473 4.320 0.018 0.000 0.217 169 A C -0.389 176.995 177.584 -0.333 0.000 1.191 169 A CA 1.473 53.045 52.037 -0.776 0.000 0.623 169 A CB -2.061 16.327 19.000 -1.020 0.000 0.826 169 A HN 0.723 nan 8.150 nan 0.000 0.444 170 P HA -0.141 nan 4.420 nan 0.000 0.216 170 P C 0.642 177.893 177.300 -0.082 0.000 1.150 170 P CA 1.454 64.469 63.100 -0.142 0.000 0.837 170 P CB -0.109 31.523 31.700 -0.114 0.000 0.786 171 D N -0.724 119.633 120.400 -0.071 0.000 2.117 171 D HA -0.112 4.538 4.640 0.018 0.000 0.197 171 D C 1.984 178.247 176.300 -0.062 0.000 0.987 171 D CA 1.530 55.512 54.000 -0.032 0.000 0.829 171 D CB -0.518 40.305 40.800 0.038 0.000 0.961 171 D HN 0.070 nan 8.370 nan 0.000 0.460 172 A N 1.126 123.918 122.820 -0.046 0.000 1.933 172 A HA -0.224 4.106 4.320 0.018 0.000 0.218 172 A C 2.005 179.586 177.584 -0.005 0.000 1.175 172 A CA 1.830 53.867 52.037 -0.001 0.000 0.628 172 A CB -0.620 18.423 19.000 0.072 0.000 0.814 172 A HN 0.200 nan 8.150 nan 0.000 0.444 173 N N 0.490 119.178 118.700 -0.020 0.000 2.062 173 N HA -0.150 4.600 4.740 0.018 0.000 0.191 173 N C 1.525 177.031 175.510 -0.006 0.000 1.042 173 N CA 1.963 55.003 53.050 -0.017 0.000 0.845 173 N CB -0.390 38.079 38.487 -0.031 0.000 1.024 173 N HN 0.407 nan 8.380 nan 0.000 0.424 174 N N 0.294 118.990 118.700 -0.005 0.000 2.120 174 N HA -0.101 4.650 4.740 0.018 0.000 0.188 174 N C 1.793 177.325 175.510 0.036 0.000 1.024 174 N CA 0.869 53.930 53.050 0.017 0.000 0.852 174 N CB -0.385 38.114 38.487 0.020 0.000 1.003 174 N HN 0.326 nan 8.380 nan 0.000 0.424 175 L N 0.229 121.463 121.223 0.018 0.000 2.027 175 L HA -0.122 4.229 4.340 0.018 0.000 0.206 175 L C 2.268 179.132 176.870 -0.010 0.000 1.074 175 L CA 0.518 55.384 54.840 0.043 0.000 0.745 175 L CB -0.444 41.597 42.059 -0.030 0.000 0.898 175 L HN 0.104 nan 8.230 nan 0.000 0.433 176 L N 0.073 121.283 121.223 -0.022 0.000 2.042 176 L HA -0.220 4.131 4.340 0.018 0.000 0.210 176 L C 2.689 179.582 176.870 0.038 0.000 1.076 176 L CA 1.782 56.616 54.840 -0.010 0.000 0.749 176 L CB -0.532 41.537 42.059 0.017 0.000 0.893 176 L HN 0.099 nan 8.230 nan 0.000 0.432 177 R N -1.273 119.260 120.500 0.054 0.000 2.096 177 R HA -0.145 4.206 4.340 0.018 0.000 0.235 177 R C 2.239 178.598 176.300 0.099 0.000 1.127 177 R CA 1.612 57.775 56.100 0.106 0.000 0.968 177 R CB -0.220 30.133 30.300 0.089 0.000 0.861 177 R HN 0.542 nan 8.270 nan 0.000 0.440 178 Q N -1.230 118.619 119.800 0.081 0.000 2.187 178 Q HA -0.139 4.212 4.340 0.018 0.000 0.199 178 Q C 1.502 177.516 176.000 0.023 0.000 0.957 178 Q CA 1.035 56.918 55.803 0.133 0.000 0.857 178 Q CB -0.009 28.875 28.738 0.243 0.000 0.929 178 Q HN 0.354 nan 8.270 nan 0.000 0.453 179 Y N 0.538 120.562 120.300 -0.459 0.000 2.200 179 Y HA -0.193 4.367 4.550 0.018 0.000 0.290 179 Y C 1.988 177.670 175.900 -0.363 0.000 1.137 179 Y CA 0.991 58.503 58.100 -0.980 0.000 1.163 179 Y CB -0.233 37.429 38.460 -1.329 0.000 0.988 179 Y HN -0.174 nan 8.280 nan 0.000 0.518 180 V N 0.466 120.214 119.914 -0.278 0.000 2.343 180 V HA -0.329 3.802 4.120 0.018 0.000 0.247 180 V C 2.650 178.639 176.094 -0.174 0.000 1.051 180 V CA 1.917 64.067 62.300 -0.249 0.000 1.036 180 V CB -1.476 30.311 31.823 -0.060 0.000 0.654 180 V HN 0.564 nan 8.190 nan 0.000 0.451 181 A N -0.939 121.864 122.820 -0.029 0.000 1.969 181 A HA -0.204 4.126 4.320 0.018 0.000 0.218 181 A C 2.081 179.677 177.584 0.021 0.000 1.169 181 A CA 1.743 53.814 52.037 0.057 0.000 0.635 181 A CB -0.652 18.413 19.000 0.109 0.000 0.810 181 A HN 0.526 nan 8.150 nan 0.000 0.445 182 F N 1.007 120.844 119.950 -0.189 0.000 2.102 182 F HA -0.076 4.462 4.527 0.018 0.000 0.298 182 F C 2.525 178.164 175.800 -0.269 0.000 1.105 182 F CA 1.246 59.137 58.000 -0.181 0.000 1.239 182 F CB -0.416 38.500 39.000 -0.140 0.000 0.991 182 F HN 0.247 nan 8.300 nan 0.000 0.474 183 A N -0.882 121.725 122.820 -0.355 0.000 1.902 183 A HA -0.208 4.123 4.320 0.018 0.000 0.217 183 A C 2.355 179.794 177.584 -0.241 0.000 1.181 183 A CA 1.975 53.737 52.037 -0.458 0.000 0.623 183 A CB -1.489 17.069 19.000 -0.736 0.000 0.818 183 A HN 0.475 nan 8.150 nan 0.000 0.443 184 S N -0.898 114.785 115.700 -0.027 0.000 2.356 184 S HA -0.277 4.203 4.470 0.018 0.000 0.223 184 S C 2.225 176.751 174.600 -0.123 0.000 1.032 184 S CA 1.980 60.251 58.200 0.119 0.000 1.005 184 S CB -0.402 62.946 63.200 0.246 0.000 0.867 184 S HN 0.578 nan 8.310 nan 0.000 0.449 185 Q N 0.783 120.472 119.800 -0.184 0.000 2.197 185 Q HA -0.066 4.285 4.340 0.018 0.000 0.207 185 Q C 2.178 177.998 176.000 -0.300 0.000 0.984 185 Q CA 1.766 57.416 55.803 -0.256 0.000 0.869 185 Q CB -0.235 28.366 28.738 -0.228 0.000 0.906 185 Q HN 0.605 nan 8.270 nan 0.000 0.426 186 R N -0.933 119.362 120.500 -0.341 0.000 2.075 186 R HA 0.070 4.421 4.340 0.018 0.000 0.226 186 R C 2.301 178.483 176.300 -0.197 0.000 1.114 186 R CA 0.975 56.891 56.100 -0.307 0.000 0.972 186 R CB -0.468 29.604 30.300 -0.379 0.000 0.869 186 R HN 0.327 nan 8.270 nan 0.000 0.437 187 A N 1.317 124.024 122.820 -0.188 0.000 1.892 187 A HA -0.224 4.107 4.320 0.018 0.000 0.218 187 A C 2.355 179.848 177.584 -0.152 0.000 1.188 187 A CA 2.047 54.011 52.037 -0.122 0.000 0.631 187 A CB -0.890 18.081 19.000 -0.049 0.000 0.822 187 A HN 0.426 nan 8.150 nan 0.000 0.447 188 A N -0.938 121.667 122.820 -0.359 0.000 1.902 188 A HA -0.055 4.276 4.320 0.018 0.000 0.217 188 A C 2.451 179.859 177.584 -0.293 0.000 1.181 188 A CA 2.066 53.700 52.037 -0.671 0.000 0.623 188 A CB -0.879 17.384 19.000 -1.227 0.000 0.818 188 A HN 0.463 nan 8.150 nan 0.000 0.443 189 S N -1.323 114.258 115.700 -0.199 0.000 2.368 189 S HA -0.182 4.298 4.470 0.018 0.000 0.225 189 S C 1.974 176.564 174.600 -0.018 0.000 1.030 189 S CA 1.166 59.311 58.200 -0.092 0.000 0.999 189 S CB -0.569 62.573 63.200 -0.096 0.000 0.844 189 S HN 0.778 nan 8.310 nan 0.000 0.459 190 H N 1.243 120.259 119.070 -0.090 0.000 2.321 190 H HA 0.008 4.575 4.556 0.018 0.000 0.300 190 H C 1.982 177.316 175.328 0.009 0.000 1.087 190 H CA 1.430 57.454 56.048 -0.041 0.000 1.319 190 H CB -0.284 29.446 29.762 -0.053 0.000 1.379 190 H HN 0.311 nan 8.280 nan 0.000 0.501 191 L N 0.481 121.760 121.223 0.094 0.000 2.056 191 L HA -0.164 4.186 4.340 0.018 0.000 0.207 191 L C 2.460 179.429 176.870 0.166 0.000 1.078 191 L CA 1.284 56.191 54.840 0.110 0.000 0.749 191 L CB -0.525 41.529 42.059 -0.008 0.000 0.901 191 L HN 0.317 nan 8.230 nan 0.000 0.433 192 N N -0.187 118.596 118.700 0.138 0.000 2.061 192 N HA -0.221 4.530 4.740 0.018 0.000 0.193 192 N C 1.358 176.912 175.510 0.073 0.000 1.030 192 N CA 1.449 54.596 53.050 0.162 0.000 0.856 192 N CB -0.086 38.473 38.487 0.120 0.000 1.023 192 N HN 0.317 nan 8.380 nan 0.000 0.424 193 D N 0.864 121.258 120.400 -0.010 0.000 2.104 193 D HA -0.135 4.516 4.640 0.018 0.000 0.194 193 D C 1.859 178.128 176.300 -0.052 0.000 0.994 193 D CA 0.927 54.897 54.000 -0.051 0.000 0.830 193 D CB -0.283 40.452 40.800 -0.109 0.000 0.959 193 D HN 0.220 nan 8.370 nan 0.000 0.452 194 E N 0.333 120.471 120.200 -0.104 0.000 2.085 194 E HA -0.163 4.197 4.350 0.018 0.000 0.194 194 E C 2.235 178.871 176.600 0.060 0.000 0.994 194 E CA 0.352 56.722 56.400 -0.049 0.000 0.801 194 E CB -0.432 29.244 29.700 -0.041 0.000 0.743 194 E HN 0.241 nan 8.360 nan 0.000 0.453 195 L N 1.414 122.713 121.223 0.128 0.000 2.056 195 L HA -0.139 4.211 4.340 0.018 0.000 0.207 195 L C 2.149 179.118 176.870 0.164 0.000 1.078 195 L CA 1.815 56.759 54.840 0.172 0.000 0.749 195 L CB -0.305 41.889 42.059 0.225 0.000 0.901 195 L HN -0.072 nan 8.230 nan 0.000 0.433 196 K N -0.580 119.876 120.400 0.095 0.000 1.987 196 K HA -0.165 4.165 4.320 0.018 0.000 0.216 196 K C 1.993 178.660 176.600 0.112 0.000 1.051 196 K CA 1.658 57.984 56.287 0.065 0.000 0.942 196 K CB -0.986 31.520 32.500 0.009 0.000 0.722 196 K HN 0.544 nan 8.250 nan 0.000 0.444 197 G N 0.530 109.373 108.800 0.071 0.000 2.476 197 G HA2 -0.332 3.638 3.960 0.018 0.000 0.218 197 G HA3 -0.332 3.638 3.960 0.018 0.000 0.218 197 G C 1.558 176.513 174.900 0.093 0.000 1.164 197 G CA 1.316 46.455 45.100 0.066 0.000 0.768 197 G HN 0.438 nan 8.290 nan 0.000 0.560 198 A N -0.036 122.846 122.820 0.104 0.000 1.873 198 A HA -0.022 4.308 4.320 0.018 0.000 0.215 198 A C 2.172 179.836 177.584 0.134 0.000 1.186 198 A CA 1.529 53.621 52.037 0.092 0.000 0.616 198 A CB -0.777 18.268 19.000 0.076 0.000 0.823 198 A HN 0.538 nan 8.150 nan 0.000 0.442 199 W N 0.842 122.145 121.300 0.006 0.000 2.311 199 W HA -0.279 4.394 4.660 0.022 0.000 0.326 199 W C 2.520 179.046 176.519 0.012 0.000 1.239 199 W CA 2.600 59.956 57.345 0.019 0.000 1.258 199 W CB -0.845 28.634 29.460 0.032 0.000 1.165 199 W HN 0.434 nan 8.180 nan 0.000 0.466 200 A N 0.846 123.874 122.820 0.348 0.000 1.903 200 A HA -0.213 4.117 4.320 0.018 0.000 0.219 200 A C 2.211 179.859 177.584 0.106 0.000 1.191 200 A CA 3.449 55.614 52.037 0.212 0.000 0.638 200 A CB -1.458 17.623 19.000 0.135 0.000 0.823 200 A HN 0.396 nan 8.150 nan 0.000 0.451 201 A N -0.530 122.333 122.820 0.071 0.000 1.933 201 A HA -0.125 4.205 4.320 0.018 0.000 0.218 201 A C 2.187 179.766 177.584 -0.009 0.000 1.175 201 A CA 2.056 54.109 52.037 0.026 0.000 0.628 201 A CB -0.418 18.593 19.000 0.018 0.000 0.814 201 A HN 0.563 nan 8.150 nan 0.000 0.444 202 R N -0.426 120.051 120.500 -0.039 0.000 2.092 202 R HA -0.066 4.285 4.340 0.018 0.000 0.231 202 R C 2.004 178.235 176.300 -0.115 0.000 1.119 202 R CA 2.238 58.272 56.100 -0.110 0.000 0.970 202 R CB -1.024 29.159 30.300 -0.196 0.000 0.864 202 R HN 0.416 nan 8.270 nan 0.000 0.440 203 T N 1.077 115.581 114.554 -0.084 0.000 2.652 203 T HA -0.116 4.245 4.350 0.018 0.000 0.267 203 T C 1.786 176.476 174.700 -0.017 0.000 1.039 203 T CA 1.774 63.850 62.100 -0.040 0.000 1.153 203 T CB -0.238 68.663 68.868 0.055 0.000 0.863 203 T HN 0.175 nan 8.240 nan 0.000 0.428 204 I N 0.599 121.171 120.570 0.002 0.000 2.145 204 I HA -0.180 4.000 4.170 0.018 0.000 0.244 204 I C 2.034 178.143 176.117 -0.013 0.000 1.075 204 I CA 1.163 62.464 61.300 0.002 0.000 1.332 204 I CB -0.412 37.594 38.000 0.010 0.000 1.033 204 I HN 0.383 nan 8.210 nan 0.000 0.410 208 A N 1.473 124.292 122.820 -0.002 0.000 1.929 208 A HA -0.144 4.187 4.320 0.018 0.000 0.216 208 A C 1.908 179.501 177.584 0.014 0.000 1.176 208 A CA 1.644 53.685 52.037 0.007 0.000 0.628 208 A CB -0.310 18.692 19.000 0.003 0.000 0.816 208 A HN 0.357 nan 8.150 nan 0.000 0.444 209 Q N -0.296 119.507 119.800 0.004 0.000 2.167 209 Q HA -0.092 4.259 4.340 0.018 0.000 0.202 209 Q C 1.776 177.802 176.000 0.044 0.000 0.970 209 Q CA 1.667 57.478 55.803 0.013 0.000 0.855 209 Q CB -0.082 28.650 28.738 -0.010 0.000 0.911 209 Q HN 0.408 nan 8.270 nan 0.000 0.438 210 V N 0.555 120.489 119.914 0.035 0.000 2.346 210 V HA -0.177 3.954 4.120 0.018 0.000 0.244 210 V C 2.193 178.373 176.094 0.143 0.000 1.037 210 V CA 1.701 64.051 62.300 0.083 0.000 1.029 210 V CB -0.414 31.396 31.823 -0.022 0.000 0.663 210 V HN 0.257 nan 8.190 nan 0.000 0.454 211 K N 0.480 120.929 120.400 0.083 0.000 2.077 211 K HA -0.237 4.094 4.320 0.018 0.000 0.213 211 K C 2.299 178.949 176.600 0.083 0.000 1.051 211 K CA 1.908 58.240 56.287 0.076 0.000 0.929 211 K CB -0.290 32.236 32.500 0.044 0.000 0.715 211 K HN 0.270 nan 8.250 nan 0.000 0.451 212 R N -0.228 120.315 120.500 0.071 0.000 2.092 212 R HA -0.096 4.254 4.340 0.018 0.000 0.231 212 R C 2.520 178.872 176.300 0.086 0.000 1.119 212 R CA 1.688 57.826 56.100 0.063 0.000 0.970 212 R CB -0.152 30.175 30.300 0.046 0.000 0.864 212 R HN 0.391 nan 8.270 nan 0.000 0.440 213 Q N 0.220 120.101 119.800 0.136 0.000 2.124 213 Q HA -0.193 4.158 4.340 0.018 0.000 0.202 213 Q C 1.780 177.882 176.000 0.170 0.000 0.977 213 Q CA 1.538 57.449 55.803 0.180 0.000 0.850 213 Q CB 0.089 29.015 28.738 0.314 0.000 0.901 213 Q HN 0.416 nan 8.270 nan 0.000 0.429 214 E N 0.134 120.455 120.200 0.202 0.000 2.072 214 E HA -0.183 4.178 4.350 0.018 0.000 0.191 214 E C 1.938 178.572 176.600 0.057 0.000 0.985 214 E CA 0.756 57.263 56.400 0.179 0.000 0.801 214 E CB 0.121 29.934 29.700 0.187 0.000 0.750 214 E HN 0.182 nan 8.360 nan 0.000 0.452 215 E N 0.372 120.602 120.200 0.050 0.000 2.110 215 E HA -0.128 4.232 4.350 0.018 0.000 0.193 215 E C 2.188 178.786 176.600 -0.002 0.000 0.988 215 E CA 0.491 56.901 56.400 0.017 0.000 0.804 215 E CB -0.226 29.487 29.700 0.023 0.000 0.745 215 E HN 0.094 nan 8.360 nan 0.000 0.458 216 V N 1.322 121.238 119.914 0.003 0.000 2.255 216 V HA -0.287 3.844 4.120 0.018 0.000 0.247 216 V C 2.399 178.459 176.094 -0.057 0.000 1.051 216 V CA 2.035 64.326 62.300 -0.014 0.000 1.018 216 V CB -0.950 30.873 31.823 0.001 0.000 0.641 216 V HN 0.287 nan 8.190 nan 0.000 0.445 217 A N -0.200 122.550 122.820 -0.117 0.000 1.972 217 A HA -0.266 4.064 4.320 0.018 0.000 0.219 217 A C 2.210 179.687 177.584 -0.177 0.000 1.169 217 A CA 2.272 54.162 52.037 -0.244 0.000 0.635 217 A CB -0.475 18.171 19.000 -0.589 0.000 0.810 217 A HN 0.515 nan 8.150 nan 0.000 0.446 218 K N 0.229 120.551 120.400 -0.131 0.000 2.025 218 K HA 0.038 4.368 4.320 0.018 0.000 0.207 218 K C 2.013 178.622 176.600 0.015 0.000 1.049 218 K CA 1.607 57.843 56.287 -0.084 0.000 0.933 218 K CB -0.563 31.892 32.500 -0.076 0.000 0.714 218 K HN 0.289 nan 8.250 nan 0.000 0.438 219 A N 0.685 123.505 122.820 0.001 0.000 1.940 219 A HA -0.123 4.208 4.320 0.018 0.000 0.219 219 A C 2.227 179.821 177.584 0.017 0.000 1.176 219 A CA 1.799 53.844 52.037 0.013 0.000 0.631 219 A CB -0.704 18.296 19.000 0.001 0.000 0.814 219 A HN 0.370 nan 8.150 nan 0.000 0.446 220 I N -2.248 118.323 120.570 0.001 0.000 2.202 220 I HA -0.247 3.933 4.170 0.018 0.000 0.242 220 I C 2.441 178.567 176.117 0.014 0.000 1.091 220 I CA 1.744 63.038 61.300 -0.010 0.000 1.368 220 I CB -0.518 37.458 38.000 -0.040 0.000 1.058 220 I HN 0.537 nan 8.210 nan 0.000 0.410 221 Y N 2.203 122.438 120.300 -0.108 0.000 2.114 221 Y HA -0.377 4.183 4.550 0.016 0.000 0.282 221 Y C 2.214 178.074 175.900 -0.066 0.000 1.165 221 Y CA 2.092 60.133 58.100 -0.099 0.000 1.148 221 Y CB -0.274 38.114 38.460 -0.120 0.000 0.972 221 Y HN 0.216 nan 8.280 nan 0.000 0.504 222 D N -0.221 120.269 120.400 0.150 0.000 2.144 222 D HA -0.176 4.474 4.640 0.018 0.000 0.199 222 D C 2.221 178.498 176.300 -0.039 0.000 0.984 222 D CA 1.382 55.417 54.000 0.059 0.000 0.834 222 D CB -0.389 40.464 40.800 0.089 0.000 0.955 222 D HN 0.402 nan 8.370 nan 0.000 0.465 223 R N 0.370 120.850 120.500 -0.033 0.000 2.073 223 R HA -0.011 4.340 4.340 0.018 0.000 0.229 223 R C 1.376 177.631 176.300 -0.075 0.000 1.120 223 R CA 0.221 56.294 56.100 -0.045 0.000 0.967 223 R CB 0.249 30.531 30.300 -0.029 0.000 0.862 223 R HN 0.017 nan 8.270 nan 0.000 0.436 227 S N 0.639 116.303 115.700 -0.060 0.000 2.402 227 S HA 0.010 4.491 4.470 0.018 0.000 0.229 227 S C 1.889 176.458 174.600 -0.052 0.000 1.021 227 S CA 0.951 59.121 58.200 -0.050 0.000 0.974 227 S CB -0.504 62.667 63.200 -0.049 0.000 0.800 227 S HN 0.401 nan 8.310 nan 0.000 0.484 228 I N 1.713 122.242 120.570 -0.067 0.000 2.252 228 I HA -0.149 4.031 4.170 0.018 0.000 0.245 228 I C 2.823 178.909 176.117 -0.052 0.000 1.102 228 I CA 1.506 62.768 61.300 -0.064 0.000 1.385 228 I CB -0.439 37.511 38.000 -0.084 0.000 1.064 228 I HN 0.406 nan 8.210 nan 0.000 0.414 229 E N 0.483 120.651 120.200 -0.053 0.000 2.049 229 E HA -0.238 4.122 4.350 0.018 0.000 0.198 229 E C 0.812 177.394 176.600 -0.031 0.000 1.007 229 E CA 1.244 57.620 56.400 -0.040 0.000 0.809 229 E CB -0.048 29.630 29.700 -0.038 0.000 0.749 229 E HN 0.530 nan 8.360 nan 0.000 0.450 267 A N 0.668 123.479 122.820 -0.015 0.000 1.873 267 A HA -0.126 4.204 4.320 0.018 0.000 0.215 267 A C 1.854 179.428 177.584 -0.017 0.000 1.186 267 A CA 1.289 53.318 52.037 -0.013 0.000 0.616 267 A CB -0.108 18.886 19.000 -0.011 0.000 0.823 267 A HN 0.164 nan 8.150 nan 0.000 0.442 268 R N -0.895 119.591 120.500 -0.023 0.000 2.148 268 R HA 0.035 4.385 4.340 0.018 0.000 0.223 268 R C 1.876 178.151 176.300 -0.043 0.000 1.088 268 R CA 0.769 56.851 56.100 -0.031 0.000 0.985 268 R CB -1.135 29.144 30.300 -0.034 0.000 0.880 268 R HN 0.511 nan 8.270 nan 0.000 0.451 269 L N 1.359 122.556 121.223 -0.043 0.000 2.042 269 L HA -0.140 4.211 4.340 0.018 0.000 0.210 269 L C 1.412 178.257 176.870 -0.041 0.000 1.076 269 L CA 1.918 56.727 54.840 -0.052 0.000 0.749 269 L CB -0.419 41.614 42.059 -0.043 0.000 0.893 269 L HN 0.215 nan 8.230 nan 0.000 0.432 270 E N -0.894 119.292 120.200 -0.023 0.000 2.112 270 E HA -0.174 4.187 4.350 0.018 0.000 0.190 270 E C 1.893 178.492 176.600 -0.001 0.000 0.979 270 E CA 0.931 57.326 56.400 -0.008 0.000 0.814 270 E CB -0.169 29.529 29.700 -0.003 0.000 0.762 270 E HN 0.550 nan 8.360 nan 0.000 0.460 271 N N 1.088 119.784 118.700 -0.007 0.000 2.011 271 N HA -0.208 4.542 4.740 0.018 0.000 0.199 271 N C 1.726 177.240 175.510 0.005 0.000 1.047 271 N CA 1.088 54.137 53.050 -0.001 0.000 0.863 271 N CB -0.232 38.249 38.487 -0.010 0.000 1.056 271 N HN 0.019 nan 8.380 nan 0.000 0.427 272 L N 0.996 122.202 121.223 -0.029 0.000 2.083 272 L HA -0.102 4.249 4.340 0.018 0.000 0.209 272 L C 2.161 179.029 176.870 -0.003 0.000 1.083 272 L CA 1.577 56.382 54.840 -0.059 0.000 0.752 272 L CB -0.533 41.413 42.059 -0.189 0.000 0.899 272 L HN 0.315 nan 8.230 nan 0.000 0.433 273 Q N -1.524 118.272 119.800 -0.005 0.000 2.230 273 Q HA -0.125 4.226 4.340 0.018 0.000 0.202 273 Q C 1.886 177.940 176.000 0.090 0.000 0.963 273 Q CA 1.213 57.046 55.803 0.050 0.000 0.866 273 Q CB 0.077 28.824 28.738 0.014 0.000 0.931 273 Q HN 0.644 nan 8.270 nan 0.000 0.452 274 A N -0.429 122.432 122.820 0.067 0.000 1.881 274 A HA 0.024 4.354 4.320 0.018 0.000 0.210 274 A C 1.854 179.485 177.584 0.078 0.000 1.239 274 A CA 0.603 52.677 52.037 0.062 0.000 0.629 274 A CB -0.966 18.057 19.000 0.038 0.000 0.906 274 A HN 0.260 nan 8.150 nan 0.000 0.460 275 V N -0.057 119.906 119.914 0.081 0.000 2.282 275 V HA 0.257 4.388 4.120 0.018 0.000 0.227 275 V C 1.182 177.339 176.094 0.105 0.000 0.985 275 V CA 2.476 64.826 62.300 0.085 0.000 1.002 275 V CB -0.502 31.366 31.823 0.075 0.000 0.655 275 V HN 1.444 nan 8.190 nan 0.000 0.484 276 G N -1.597 107.301 108.800 0.164 0.000 2.337 276 G HA2 0.337 4.308 3.960 0.018 0.000 0.298 276 G HA3 0.337 4.308 3.960 0.018 0.000 0.298 276 G C -3.370 171.573 174.900 0.072 0.000 1.335 276 G CA -0.402 44.735 45.100 0.063 0.000 0.875 276 G HN 0.516 nan 8.290 nan 0.000 0.579 277 P HA 0.499 nan 4.420 nan 0.000 0.271 277 P C 0.057 177.066 177.300 -0.486 0.000 1.218 277 P CA 0.247 63.178 63.100 -0.282 0.000 0.780 277 P CB 1.043 32.407 31.700 -0.560 0.000 0.901 278 A N 2.585 125.147 122.820 -0.430 0.000 2.340 278 A HA 0.619 4.950 4.320 0.018 0.000 0.268 278 A C -0.808 176.424 177.584 -0.586 0.000 1.100 278 A CA -0.200 51.633 52.037 -0.340 0.000 0.803 278 A CB -0.148 18.760 19.000 -0.153 0.000 1.043 278 A HN 0.471 nan 8.150 nan 0.000 0.488 279 F N 1.272 121.180 119.950 -0.070 0.000 2.536 279 F HA 0.290 4.819 4.527 0.003 0.000 0.322 279 F C -0.178 175.629 175.800 0.012 0.000 1.144 279 F CA -0.812 57.127 58.000 -0.101 0.000 0.924 279 F CB 2.082 40.984 39.000 -0.163 0.000 1.181 279 F HN 0.745 nan 8.300 nan 0.000 0.438 280 D N 2.623 123.170 120.400 0.244 0.000 2.344 280 D HA 0.071 4.722 4.640 0.018 0.000 0.244 280 D C 1.226 177.645 176.300 0.199 0.000 1.134 280 D CA -0.570 53.534 54.000 0.174 0.000 0.930 280 D CB 0.886 41.754 40.800 0.113 0.000 1.175 280 D HN 0.395 nan 8.370 nan 0.000 0.437 281 L N 1.065 122.363 121.223 0.125 0.000 2.064 281 L HA -0.265 4.086 4.340 0.018 0.000 0.216 281 L C 1.544 178.465 176.870 0.085 0.000 1.077 281 L CA 2.161 57.056 54.840 0.091 0.000 0.766 281 L CB -1.173 40.919 42.059 0.056 0.000 0.890 281 L HN 0.662 nan 8.230 nan 0.000 0.435 282 D N -2.565 117.891 120.400 0.092 0.000 2.158 282 D HA -0.305 4.346 4.640 0.018 0.000 0.197 282 D C 2.046 178.398 176.300 0.086 0.000 0.995 282 D CA 1.533 55.577 54.000 0.073 0.000 0.846 282 D CB -0.184 40.663 40.800 0.079 0.000 0.941 282 D HN 0.555 nan 8.370 nan 0.000 0.456 283 Y N 1.059 121.377 120.300 0.031 0.000 2.163 283 Y HA -0.163 4.391 4.550 0.007 0.000 0.288 283 Y C 1.751 177.610 175.900 -0.067 0.000 1.136 283 Y CA 1.654 59.753 58.100 -0.002 0.000 1.147 283 Y CB -0.148 38.349 38.460 0.062 0.000 0.987 283 Y HN -0.046 nan 8.280 nan 0.000 0.509 284 D N -0.291 120.073 120.400 -0.060 0.000 2.149 284 D HA -0.161 4.489 4.640 0.018 0.000 0.201 284 D C 2.032 178.234 176.300 -0.164 0.000 0.972 284 D CA 1.308 55.210 54.000 -0.164 0.000 0.835 284 D CB -0.225 40.571 40.800 -0.008 0.000 0.966 284 D HN 0.532 nan 8.370 nan 0.000 0.476 285 Q N 0.378 120.124 119.800 -0.090 0.000 2.124 285 Q HA -0.123 4.228 4.340 0.018 0.000 0.202 285 Q C 1.840 177.771 176.000 -0.116 0.000 0.977 285 Q CA 0.911 56.666 55.803 -0.079 0.000 0.850 285 Q CB 0.062 28.774 28.738 -0.043 0.000 0.901 285 Q HN 0.148 nan 8.270 nan 0.000 0.429 286 N N 0.156 118.765 118.700 -0.153 0.000 2.188 286 N HA -0.136 4.614 4.740 0.018 0.000 0.184 286 N C 1.573 176.957 175.510 -0.210 0.000 1.018 286 N CA 0.953 53.904 53.050 -0.166 0.000 0.858 286 N CB -0.106 38.289 38.487 -0.154 0.000 0.989 286 N HN 0.051 nan 8.380 nan 0.000 0.426 287 R N 1.153 121.459 120.500 -0.324 0.000 2.073 287 R HA 0.136 4.486 4.340 0.018 0.000 0.234 287 R C 0.797 176.987 176.300 -0.183 0.000 1.134 287 R CA 0.986 56.889 56.100 -0.328 0.000 0.952 287 R CB -0.842 29.157 30.300 -0.501 0.000 0.850 287 R HN 0.202 nan 8.270 nan 0.000 0.433 291 N N 0.232 118.922 118.700 -0.017 0.000 2.043 291 N HA -0.189 4.561 4.740 0.018 0.000 0.193 291 N C 1.382 176.919 175.510 0.046 0.000 1.037 291 N CA 2.308 55.361 53.050 0.005 0.000 0.851 291 N CB -0.087 38.391 38.487 -0.014 0.000 1.027 291 N HN 0.444 nan 8.380 nan 0.000 0.422 292 T N 0.234 114.819 114.554 0.051 0.000 2.788 292 T HA -0.072 4.289 4.350 0.018 0.000 0.268 292 T C 1.881 176.714 174.700 0.222 0.000 1.044 292 T CA 0.636 62.783 62.100 0.078 0.000 1.139 292 T CB -0.331 68.549 68.868 0.019 0.000 0.867 292 T HN -0.030 nan 8.240 nan 0.000 0.454 293 L N 2.268 123.604 121.223 0.188 0.000 2.046 293 L HA 0.027 4.378 4.340 0.018 0.000 0.208 293 L C 2.296 179.438 176.870 0.453 0.000 1.077 293 L CA 1.357 56.348 54.840 0.252 0.000 0.747 293 L CB -1.520 40.514 42.059 -0.042 0.000 0.896 293 L HN 0.392 nan 8.230 nan 0.000 0.432 294 N N -1.328 117.503 118.700 0.218 0.000 2.223 294 N HA -0.157 4.594 4.740 0.018 0.000 0.185 294 N C 1.815 177.404 175.510 0.132 0.000 1.016 294 N CA 0.930 54.074 53.050 0.157 0.000 0.863 294 N CB 0.039 38.570 38.487 0.073 0.000 0.983 294 N HN 0.108 nan 8.380 nan 0.000 0.429 295 V N 0.461 120.449 119.914 0.124 0.000 2.392 295 V HA -0.082 4.048 4.120 0.018 0.000 0.249 295 V C 1.194 177.280 176.094 -0.014 0.000 1.059 295 V CA 1.332 63.660 62.300 0.046 0.000 1.051 295 V CB -1.284 30.556 31.823 0.028 0.000 0.658 295 V HN 0.599 nan 8.190 nan 0.000 0.455 296 G N 0.296 109.117 108.800 0.035 0.000 2.730 296 G HA2 -0.100 3.871 3.960 0.018 0.000 0.686 296 G HA3 -0.100 3.871 3.960 0.018 0.000 0.686 296 G C -2.809 171.579 174.900 -0.853 0.000 1.343 296 G CA -0.485 44.382 45.100 -0.388 0.000 0.826 296 G HN 0.313 nan 8.290 nan 0.000 0.582 297 P HA 0.394 nan 4.420 nan 0.000 0.278 297 P C 0.560 177.543 177.300 -0.528 0.000 1.238 297 P CA 0.274 62.646 63.100 -1.214 0.000 0.794 297 P CB 0.935 31.940 31.700 -1.159 0.000 0.955 298 T N 0.602 114.949 114.554 -0.345 0.000 2.869 298 T HA 0.487 4.848 4.350 0.018 0.000 0.295 298 T C -0.006 174.625 174.700 -0.115 0.000 0.987 298 T CA -0.591 61.398 62.100 -0.184 0.000 1.109 298 T CB -0.179 68.613 68.868 -0.125 0.000 0.932 298 T HN 0.164 nan 8.240 nan 0.000 0.518 299 L N 2.952 124.135 121.223 -0.066 0.000 2.294 299 L HA 0.466 4.817 4.340 0.018 0.000 0.283 299 L C -0.347 176.550 176.870 0.044 0.000 1.015 299 L CA -0.829 54.011 54.840 -0.000 0.000 0.831 299 L CB 1.133 43.181 42.059 -0.018 0.000 1.217 299 L HN 0.561 nan 8.230 nan 0.000 0.420 300 D N 5.305 125.774 120.400 0.115 0.000 2.316 300 D HA 0.231 4.882 4.640 0.018 0.000 0.245 300 D C -1.504 174.917 176.300 0.201 0.000 1.171 300 D CA -1.354 52.742 54.000 0.161 0.000 0.856 300 D CB 1.480 42.413 40.800 0.223 0.000 1.090 300 D HN 0.304 nan 8.370 nan 0.000 0.476 301 P HA 0.121 nan 4.420 nan 0.000 0.255 301 P C 0.984 178.272 177.300 -0.019 0.000 1.248 301 P CA 0.083 63.195 63.100 0.020 0.000 0.807 301 P CB 0.826 32.523 31.700 -0.006 0.000 1.150 302 R N 0.393 120.927 120.500 0.056 0.000 2.055 302 R HA 0.081 4.432 4.340 0.018 0.000 0.226 302 R C 1.170 177.475 176.300 0.009 0.000 1.135 302 R CA 0.431 56.553 56.100 0.036 0.000 0.959 302 R CB -1.287 29.061 30.300 0.079 0.000 0.854 302 R HN 0.243 nan 8.270 nan 0.000 0.431 303 F N 1.380 121.303 119.950 -0.045 0.000 2.650 303 F HA -0.024 4.513 4.527 0.018 0.000 0.355 303 F C 0.236 175.980 175.800 -0.093 0.000 1.163 303 F CA -0.657 57.305 58.000 -0.064 0.000 1.374 303 F CB 0.281 39.256 39.000 -0.042 0.000 1.065 303 F HN -0.033 nan 8.300 nan 0.000 0.616 304 Q N 1.720 121.548 119.800 0.046 0.000 2.243 304 Q HA 0.272 4.623 4.340 0.018 0.000 0.252 304 Q C -0.149 175.806 176.000 -0.075 0.000 0.909 304 Q CA -0.416 55.295 55.803 -0.153 0.000 0.922 304 Q CB 1.688 30.249 28.738 -0.296 0.000 1.215 304 Q HN 0.966 nan 8.270 nan 0.000 0.427 305 T N 3.428 117.880 114.554 -0.170 0.000 3.145 305 T HA 0.226 4.587 4.350 0.018 0.000 0.281 305 T C -1.662 172.994 174.700 -0.072 0.000 1.003 305 T CA -0.063 62.031 62.100 -0.010 0.000 0.901 305 T CB 0.094 68.969 68.868 0.011 0.000 1.112 305 T HN 0.591 nan 8.240 nan 0.000 0.535 306 Y N -0.376 119.689 120.300 -0.391 0.000 2.713 306 Y HA 0.715 5.275 4.550 0.017 0.000 0.335 306 Y C -1.212 174.458 175.900 -0.383 0.000 1.222 306 Y CA -1.969 55.830 58.100 -0.501 0.000 1.061 306 Y CB 0.731 38.364 38.460 -1.377 0.000 1.314 306 Y HN 0.050 nan 8.280 nan 0.000 0.453 307 R N 0.080 120.408 120.500 -0.287 0.000 2.854 307 R HA 0.639 4.990 4.340 0.018 0.000 0.271 307 R C -2.068 174.274 176.300 0.071 0.000 0.994 307 R CA -0.998 54.943 56.100 -0.265 0.000 0.945 307 R CB 1.466 31.658 30.300 -0.180 0.000 1.194 307 R HN 0.634 nan 8.270 nan 0.000 0.476 308 Y N 1.649 122.038 120.300 0.149 0.000 2.359 308 Y HA 0.223 4.784 4.550 0.018 0.000 0.334 308 Y C 0.957 176.910 175.900 0.089 0.000 1.058 308 Y CA -0.701 57.500 58.100 0.168 0.000 1.244 308 Y CB 1.258 39.811 38.460 0.155 0.000 1.187 308 Y HN 0.518 nan 8.280 nan 0.000 0.510 309 L N 2.567 123.959 121.223 0.283 0.000 2.463 309 L HA 0.257 4.608 4.340 0.018 0.000 0.219 309 L C 0.624 177.569 176.870 0.124 0.000 1.088 309 L CA 0.308 55.245 54.840 0.161 0.000 0.849 309 L CB 0.308 42.442 42.059 0.126 0.000 1.012 309 L HN 0.415 nan 8.230 nan 0.000 0.468 310 R N 0.122 120.710 120.500 0.147 0.000 2.512 310 R HA 0.307 4.657 4.340 0.018 0.000 0.291 310 R C -1.154 175.089 176.300 -0.096 0.000 1.097 310 R CA -0.238 55.883 56.100 0.035 0.000 0.940 310 R CB 1.541 31.867 30.300 0.043 0.000 1.198 310 R HN -0.194 nan 8.270 nan 0.000 0.429 311 T N 5.969 120.348 114.554 -0.292 0.000 2.889 311 T HA 0.316 4.676 4.350 0.018 0.000 0.291 311 T C -2.469 172.026 174.700 -0.342 0.000 0.995 311 T CA -1.262 60.428 62.100 -0.685 0.000 1.092 311 T CB 1.372 69.919 68.868 -0.535 0.000 0.954 311 T HN 0.415 nan 8.240 nan 0.000 0.506 312 P HA 0.191 nan 4.420 nan 0.000 0.266 312 P C -0.165 177.074 177.300 -0.102 0.000 1.195 312 P CA -0.006 63.021 63.100 -0.122 0.000 0.768 312 P CB 0.575 32.234 31.700 -0.069 0.000 0.838 313 E N 1.179 121.348 120.200 -0.053 0.000 2.410 313 E HA 0.249 4.610 4.350 0.018 0.000 0.269 313 E C -0.441 176.150 176.600 -0.015 0.000 0.937 313 E CA -0.906 55.472 56.400 -0.036 0.000 0.793 313 E CB 1.174 30.856 29.700 -0.030 0.000 1.314 313 E HN 0.414 nan 8.360 nan 0.000 0.447 314 E N 2.688 122.875 120.200 -0.021 0.000 2.415 314 E HA 0.097 4.457 4.350 0.018 0.000 0.260 314 E C -1.971 174.644 176.600 0.026 0.000 1.016 314 E CA -1.302 55.083 56.400 -0.026 0.000 0.924 314 E CB 0.298 29.961 29.700 -0.061 0.000 0.961 314 E HN 0.056 nan 8.360 nan 0.000 0.459 315 P HA -0.075 nan 4.420 nan 0.000 0.269 315 P C 0.718 178.164 177.300 0.244 0.000 1.209 315 P CA 0.101 63.317 63.100 0.193 0.000 0.776 315 P CB 0.869 32.778 31.700 0.348 0.000 0.876 316 V N -0.063 119.977 119.914 0.209 0.000 2.992 316 V HA 0.083 4.213 4.120 0.018 0.000 0.250 316 V C 0.871 177.144 176.094 0.299 0.000 1.090 316 V CA 1.060 63.483 62.300 0.206 0.000 1.101 316 V CB -1.163 30.724 31.823 0.107 0.000 0.743 316 V HN 0.647 nan 8.190 nan 0.000 0.468 317 K N 0.401 120.938 120.400 0.228 0.000 2.482 317 K HA 0.564 4.894 4.320 0.018 0.000 0.257 317 K C -0.785 175.731 176.600 -0.140 0.000 0.969 317 K CA -1.062 55.244 56.287 0.032 0.000 0.842 317 K CB 2.326 34.819 32.500 -0.012 0.000 1.359 317 K HN 0.124 nan 8.250 nan 0.000 0.441 318 R N 0.705 120.917 120.500 -0.481 0.000 2.738 318 R HA 0.123 4.474 4.340 0.018 0.000 0.275 318 R C -0.239 175.925 176.300 -0.227 0.000 1.121 318 R CA -0.348 55.445 56.100 -0.511 0.000 1.207 318 R CB 0.209 30.096 30.300 -0.689 0.000 1.141 318 R HN 0.606 nan 8.270 nan 0.000 0.571 319 D N 0.000 120.290 120.400 -0.184 0.000 6.856 319 D HA 0.000 4.651 4.640 0.018 0.000 0.175 319 D CA 0.000 53.941 54.000 -0.098 0.000 0.868 319 D CB 0.000 40.758 40.800 -0.070 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683