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_H 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 0.000 176.437 176.600 -0.272 0.000 1.382 55 E CA 0.000 56.332 56.400 -0.113 0.000 0.976 55 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 56 W N 2.465 123.780 121.300 0.026 0.000 2.915 56 W HA 0.613 5.272 4.660 -0.000 0.000 0.337 56 W C -0.265 176.265 176.519 0.019 0.000 1.102 56 W CA -0.591 56.767 57.345 0.022 0.000 1.224 56 W CB 1.743 31.220 29.460 0.028 0.000 1.416 56 W HN -0.054 nan 8.180 nan 0.000 0.503 57 S N 0.593 116.430 115.700 0.229 0.000 2.549 57 S HA 0.852 5.322 4.470 -0.000 0.000 0.280 57 S C -0.840 173.825 174.600 0.109 0.000 1.109 57 S CA -0.848 57.432 58.200 0.133 0.000 0.905 57 S CB 1.999 65.244 63.200 0.075 0.000 1.081 57 S HN 0.245 nan 8.310 nan 0.000 0.477 58 S N 0.773 116.516 115.700 0.071 0.000 2.681 58 S HA 0.866 5.336 4.470 -0.000 0.000 0.299 58 S C -0.647 173.971 174.600 0.031 0.000 1.113 58 S CA -0.571 57.654 58.200 0.043 0.000 1.013 58 S CB 1.600 64.814 63.200 0.023 0.000 1.076 58 S HN 0.849 nan 8.310 nan 0.000 0.534 59 T N 1.702 116.267 114.554 0.018 0.000 2.886 59 T HA 0.734 5.084 4.350 -0.000 0.000 0.292 59 T C -0.888 173.821 174.700 0.015 0.000 1.012 59 T CA -0.496 61.617 62.100 0.022 0.000 0.982 59 T CB 1.642 70.520 68.868 0.017 0.000 1.018 59 T HN 0.689 nan 8.240 nan 0.000 0.451 60 A N 2.863 125.718 122.820 0.059 0.000 2.374 60 A HA 0.910 5.230 4.320 -0.000 0.000 0.317 60 A C -0.884 176.795 177.584 0.158 0.000 1.094 60 A CA -0.772 51.326 52.037 0.101 0.000 0.765 60 A CB 0.806 19.929 19.000 0.206 0.000 1.268 60 A HN 0.842 nan 8.150 nan 0.000 0.438 61 I N 2.046 122.734 120.570 0.196 0.000 2.436 61 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 61 I C 0.288 176.600 176.117 0.326 0.000 1.010 61 I CA -0.376 61.053 61.300 0.216 0.000 1.098 61 I CB 2.433 40.516 38.000 0.138 0.000 1.266 61 I HN 0.846 nan 8.210 nan 0.000 0.434 62 T N 0.858 115.637 114.554 0.375 0.000 2.910 62 T HA 0.759 5.109 4.350 -0.000 0.000 0.287 62 T C -0.937 173.964 174.700 0.335 0.000 1.050 62 T CA -0.602 61.748 62.100 0.417 0.000 1.011 62 T CB 2.864 72.079 68.868 0.579 0.000 1.195 62 T HN 0.598 nan 8.240 nan 0.000 0.540 63 D N -1.115 119.324 120.400 0.065 0.000 2.692 63 D HA 0.296 4.936 4.640 -0.000 0.000 0.303 63 D C -0.876 174.849 176.300 -0.958 0.000 1.278 63 D CA -0.850 52.900 54.000 -0.417 0.000 0.852 63 D CB 1.335 42.046 40.800 -0.147 0.000 1.375 63 D HN 0.858 nan 8.370 nan 0.000 0.453 64 R N 0.510 120.391 120.500 -1.032 0.000 2.643 64 R HA 0.405 4.745 4.340 -0.000 0.000 0.270 64 R C -2.209 173.887 176.300 -0.340 0.000 1.061 64 R CA -1.041 54.632 56.100 -0.711 0.000 1.107 64 R CB 0.028 30.102 30.300 -0.378 0.000 0.999 64 R HN 0.257 nan 8.270 nan 0.000 0.460 65 P HA -0.006 nan 4.420 nan 0.000 0.272 65 P C -0.285 176.919 177.300 -0.161 0.000 1.223 65 P CA -0.123 62.856 63.100 -0.201 0.000 0.784 65 P CB 0.635 32.259 31.700 -0.127 0.000 0.923 66 T N -1.938 112.515 114.554 -0.168 0.000 2.868 66 T HA 0.139 4.489 4.350 -0.000 0.000 0.292 66 T C 1.607 176.198 174.700 -0.182 0.000 1.028 66 T CA -0.746 61.259 62.100 -0.158 0.000 1.059 66 T CB 0.009 68.791 68.868 -0.143 0.000 0.991 66 T HN 0.116 nan 8.240 nan 0.000 0.531 67 V N 1.467 121.231 119.914 -0.251 0.000 2.278 67 V HA -0.197 3.923 4.120 -0.000 0.000 0.251 67 V C 1.781 177.701 176.094 -0.289 0.000 1.062 67 V CA 1.626 63.671 62.300 -0.424 0.000 1.038 67 V CB -1.228 30.255 31.823 -0.566 0.000 0.646 67 V HN 0.841 nan 8.190 nan 0.000 0.447 71 G N 1.350 110.135 108.800 -0.025 0.000 2.661 71 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.327 71 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.327 71 G C 0.990 175.885 174.900 -0.008 0.000 1.320 71 G CA 0.731 45.825 45.100 -0.009 0.000 0.997 71 G HN 0.471 nan 8.290 nan 0.000 0.543 72 G N -1.184 107.605 108.800 -0.018 0.000 2.470 72 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.220 72 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.220 72 G C 1.503 176.368 174.900 -0.058 0.000 1.121 72 G CA 1.658 46.741 45.100 -0.028 0.000 0.766 72 G HN 0.901 nan 8.290 nan 0.000 0.553 73 Y N 0.155 120.290 120.300 -0.276 0.000 2.207 73 Y HA -0.236 4.314 4.550 0.000 0.000 0.287 73 Y C 2.321 178.123 175.900 -0.164 0.000 1.156 73 Y CA 1.758 59.645 58.100 -0.355 0.000 1.182 73 Y CB -0.273 37.619 38.460 -0.947 0.000 0.979 73 Y HN 0.281 nan 8.280 nan 0.000 0.521 74 Y N 0.814 120.998 120.300 -0.194 0.000 2.133 74 Y HA -0.201 4.349 4.550 -0.001 0.000 0.287 74 Y C 2.754 178.563 175.900 -0.152 0.000 1.134 74 Y CA 2.179 60.185 58.100 -0.157 0.000 1.133 74 Y CB -0.882 37.544 38.460 -0.057 0.000 0.987 74 Y HN 0.204 nan 8.280 nan 0.000 0.502 75 S N -0.368 115.248 115.700 -0.140 0.000 2.453 75 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 75 S C 1.700 176.219 174.600 -0.135 0.000 1.005 75 S CA 1.151 59.233 58.200 -0.196 0.000 0.949 75 S CB -0.432 62.752 63.200 -0.026 0.000 0.774 75 S HN 0.659 nan 8.310 nan 0.000 0.510 76 Q N 0.500 120.219 119.800 -0.134 0.000 2.137 76 Q HA -0.021 4.319 4.340 -0.000 0.000 0.198 76 Q C 2.295 178.289 176.000 -0.010 0.000 0.960 76 Q CA 1.252 57.058 55.803 0.004 0.000 0.847 76 Q CB -0.199 28.512 28.738 -0.044 0.000 0.915 76 Q HN 0.585 nan 8.270 nan 0.000 0.448 77 Q N 0.463 120.084 119.800 -0.299 0.000 2.172 77 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 77 Q C 1.978 177.847 176.000 -0.217 0.000 0.964 77 Q CA 1.267 56.884 55.803 -0.310 0.000 0.855 77 Q CB 0.204 28.605 28.738 -0.562 0.000 0.918 77 Q HN 0.233 nan 8.270 nan 0.000 0.444 78 Q N -0.743 118.882 119.800 -0.292 0.000 2.050 78 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 78 Q C 1.906 177.843 176.000 -0.106 0.000 0.980 78 Q CA 1.291 56.940 55.803 -0.256 0.000 0.840 78 Q CB -0.467 28.024 28.738 -0.412 0.000 0.898 78 Q HN 0.438 nan 8.270 nan 0.000 0.424 79 F N 1.686 121.527 119.950 -0.183 0.000 2.063 79 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 79 F C 2.064 177.763 175.800 -0.170 0.000 1.109 79 F CA 1.478 59.392 58.000 -0.143 0.000 1.212 79 F CB -0.435 38.517 39.000 -0.081 0.000 0.973 79 F HN -0.017 nan 8.300 nan 0.000 0.480 80 L N -0.522 120.594 121.223 -0.178 0.000 2.141 80 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 80 L C 2.625 179.348 176.870 -0.245 0.000 1.094 80 L CA 1.108 55.777 54.840 -0.286 0.000 0.763 80 L CB -0.630 41.366 42.059 -0.106 0.000 0.908 80 L HN 0.087 nan 8.230 nan 0.000 0.437 81 R N 0.534 120.925 120.500 -0.182 0.000 2.096 81 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 81 R C 1.133 177.332 176.300 -0.169 0.000 1.127 81 R CA 1.478 57.489 56.100 -0.148 0.000 0.968 81 R CB -0.222 30.005 30.300 -0.122 0.000 0.861 81 R HN 0.496 nan 8.270 nan 0.000 0.440 82 N N -0.037 118.536 118.700 -0.211 0.000 2.346 82 N HA 0.081 4.821 4.740 -0.000 0.000 0.225 82 N C 0.549 175.904 175.510 -0.259 0.000 1.144 82 N CA -0.139 52.793 53.050 -0.197 0.000 0.837 82 N CB 0.507 38.898 38.487 -0.160 0.000 1.069 82 N HN 0.140 nan 8.380 nan 0.000 0.487 83 L N -0.343 120.702 121.223 -0.296 0.000 2.803 83 L HA 0.069 4.409 4.340 -0.000 0.000 0.246 83 L C 1.628 178.374 176.870 -0.206 0.000 1.100 83 L CA 0.231 54.889 54.840 -0.303 0.000 0.919 83 L CB 0.243 42.037 42.059 -0.442 0.000 1.285 83 L HN 0.167 nan 8.230 nan 0.000 0.522 84 D N 0.038 120.336 120.400 -0.171 0.000 2.249 84 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 84 D C 0.893 177.138 176.300 -0.093 0.000 0.962 84 D CA 0.629 54.557 54.000 -0.120 0.000 0.860 84 D CB 0.001 40.741 40.800 -0.100 0.000 0.955 84 D HN 0.086 nan 8.370 nan 0.000 0.505 96 S N 0.897 116.632 115.700 0.058 0.000 2.563 96 S HA 0.271 4.741 4.470 -0.000 0.000 0.284 96 S C 1.042 175.713 174.600 0.118 0.000 1.331 96 S CA -0.292 57.958 58.200 0.083 0.000 1.047 96 S CB 0.391 63.637 63.200 0.076 0.000 0.859 96 S HN 0.281 nan 8.310 nan 0.000 0.514 100 E N 1.573 121.875 120.200 0.170 0.000 2.085 100 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 100 E C 1.972 178.692 176.600 0.199 0.000 0.994 100 E CA 1.410 57.914 56.400 0.173 0.000 0.801 100 E CB -0.283 29.524 29.700 0.177 0.000 0.743 100 E HN 0.354 nan 8.360 nan 0.000 0.453 101 A N 0.606 123.566 122.820 0.234 0.000 1.858 101 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 101 A C 2.210 179.942 177.584 0.246 0.000 1.190 101 A CA 1.602 53.773 52.037 0.223 0.000 0.617 101 A CB -1.008 18.126 19.000 0.222 0.000 0.827 101 A HN 0.324 nan 8.150 nan 0.000 0.443 102 Y N 0.617 120.993 120.300 0.126 0.000 2.274 102 Y HA -0.178 4.373 4.550 0.000 0.000 0.290 102 Y C 2.332 178.350 175.900 0.196 0.000 1.145 102 Y CA 1.963 60.164 58.100 0.169 0.000 1.203 102 Y CB -0.219 38.311 38.460 0.117 0.000 0.984 102 Y HN 0.256 nan 8.280 nan 0.000 0.533 103 K N 0.065 120.539 120.400 0.123 0.000 2.074 103 K HA -0.293 4.027 4.320 -0.000 0.000 0.209 103 K C 2.060 178.631 176.600 -0.050 0.000 1.048 103 K CA 2.074 58.370 56.287 0.015 0.000 0.926 103 K CB -0.149 32.391 32.500 0.067 0.000 0.713 103 K HN 0.340 nan 8.250 nan 0.000 0.444 104 E N 0.078 120.282 120.200 0.007 0.000 2.072 104 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 104 E C 1.764 178.303 176.600 -0.103 0.000 0.982 104 E CA 0.947 57.314 56.400 -0.055 0.000 0.803 104 E CB -0.383 29.320 29.700 0.004 0.000 0.755 104 E HN 0.280 nan 8.360 nan 0.000 0.453 105 F N 0.619 120.464 119.950 -0.175 0.000 2.095 105 F HA -0.088 4.440 4.527 0.000 0.000 0.298 105 F C 0.894 176.489 175.800 -0.340 0.000 1.104 105 F CA 0.879 58.749 58.000 -0.218 0.000 1.232 105 F CB -0.445 38.495 39.000 -0.099 0.000 0.987 105 F HN -0.147 nan 8.300 nan 0.000 0.475 109 L N 1.857 122.649 121.223 -0.718 0.000 2.079 109 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 109 L C 1.989 178.623 176.870 -0.393 0.000 1.081 109 L CA 2.544 56.971 54.840 -0.689 0.000 0.752 109 L CB -0.429 41.014 42.059 -1.026 0.000 0.896 109 L HN 0.318 nan 8.230 nan 0.000 0.433 110 A N -2.071 120.406 122.820 -0.571 0.000 2.123 110 A HA 0.057 4.377 4.320 -0.000 0.000 0.214 110 A C 1.499 179.036 177.584 -0.079 0.000 1.152 110 A CA 0.651 52.479 52.037 -0.350 0.000 0.728 110 A CB -0.535 18.168 19.000 -0.495 0.000 0.814 110 A HN 0.396 nan 8.150 nan 0.000 0.464 111 S N -0.656 114.996 115.700 -0.080 0.000 2.549 111 S HA 0.002 4.472 4.470 -0.000 0.000 0.286 111 S C 0.886 175.576 174.600 0.149 0.000 1.314 111 S CA -0.390 57.833 58.200 0.037 0.000 1.062 111 S CB 0.041 63.237 63.200 -0.006 0.000 0.865 111 S HN 0.511 nan 8.310 nan 0.000 0.498 112 W N 4.628 125.936 121.300 0.015 0.000 2.358 112 W HA -0.148 4.512 4.660 -0.000 0.000 0.303 112 W C 0.935 177.493 176.519 0.064 0.000 1.208 112 W CA 1.904 59.274 57.345 0.042 0.000 1.274 112 W CB -0.606 28.872 29.460 0.029 0.000 1.138 112 W HN 0.789 nan 8.180 nan 0.000 0.515 113 D N -0.280 120.318 120.400 0.329 0.000 2.117 113 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 113 D C 2.156 178.554 176.300 0.163 0.000 0.987 113 D CA 2.320 56.457 54.000 0.229 0.000 0.829 113 D CB -0.735 40.172 40.800 0.179 0.000 0.961 113 D HN 0.085 nan 8.370 nan 0.000 0.460 114 T N 0.798 115.446 114.554 0.157 0.000 2.708 114 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 114 T C 2.008 176.892 174.700 0.307 0.000 1.037 114 T CA 0.930 63.177 62.100 0.245 0.000 1.146 114 T CB -0.015 68.939 68.868 0.143 0.000 0.865 114 T HN 0.154 nan 8.240 nan 0.000 0.435 115 R N 0.608 121.195 120.500 0.146 0.000 2.081 115 R HA -0.008 4.332 4.340 -0.000 0.000 0.235 115 R C 2.705 179.004 176.300 -0.001 0.000 1.131 115 R CA 1.211 57.289 56.100 -0.037 0.000 0.960 115 R CB -0.251 29.929 30.300 -0.199 0.000 0.856 115 R HN 0.278 nan 8.270 nan 0.000 0.436 116 R N 1.415 121.875 120.500 -0.066 0.000 2.070 116 R HA -0.168 4.172 4.340 -0.000 0.000 0.233 116 R C 1.900 178.205 176.300 0.008 0.000 1.137 116 R CA 1.825 57.894 56.100 -0.051 0.000 0.945 116 R CB -0.047 30.221 30.300 -0.054 0.000 0.845 116 R HN 0.306 nan 8.270 nan 0.000 0.430 117 E N -0.298 119.953 120.200 0.086 0.000 2.077 117 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 117 E C 1.819 178.373 176.600 -0.078 0.000 0.989 117 E CA 1.366 57.838 56.400 0.121 0.000 0.800 117 E CB -0.320 29.569 29.700 0.314 0.000 0.746 117 E HN 0.306 nan 8.360 nan 0.000 0.452 118 F N 0.610 120.296 119.950 -0.439 0.000 2.043 118 F HA -0.256 4.271 4.527 0.000 0.000 0.297 118 F C 1.778 177.215 175.800 -0.606 0.000 1.121 118 F CA 1.832 59.225 58.000 -1.012 0.000 1.199 118 F CB -0.615 37.834 39.000 -0.918 0.000 0.968 118 F HN 0.037 nan 8.300 nan 0.000 0.478 119 W N 0.379 121.383 121.300 -0.492 0.000 2.363 119 W HA -0.124 4.537 4.660 0.000 0.000 0.296 119 W C 2.328 178.577 176.519 -0.449 0.000 1.212 119 W CA 0.826 57.859 57.345 -0.520 0.000 1.260 119 W CB -0.672 28.545 29.460 -0.405 0.000 1.131 119 W HN 0.020 nan 8.180 nan 0.000 0.530 120 L N 0.412 121.531 121.223 -0.175 0.000 2.265 120 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 120 L C 2.597 179.456 176.870 -0.019 0.000 1.117 120 L CA 1.067 55.850 54.840 -0.095 0.000 0.782 120 L CB -0.479 41.544 42.059 -0.060 0.000 0.914 120 L HN 0.120 nan 8.230 nan 0.000 0.441 121 Q N -0.805 118.905 119.800 -0.151 0.000 2.282 121 Q HA 0.044 4.384 4.340 -0.000 0.000 0.206 121 Q C 0.235 176.128 176.000 -0.177 0.000 0.878 121 Q CA 0.187 55.907 55.803 -0.139 0.000 0.944 121 Q CB 0.595 29.222 28.738 -0.186 0.000 1.100 121 Q HN 0.163 nan 8.270 nan 0.000 0.509 122 T N 1.247 115.680 114.554 -0.201 0.000 2.875 122 T HA 0.139 4.489 4.350 -0.000 0.000 0.284 122 T C 0.341 175.074 174.700 0.054 0.000 0.995 122 T CA -0.533 61.471 62.100 -0.161 0.000 1.060 122 T CB 1.144 69.832 68.868 -0.301 0.000 0.967 122 T HN 0.107 nan 8.240 nan 0.000 0.476 123 D N 1.675 122.110 120.400 0.059 0.000 2.183 123 D HA -0.078 4.562 4.640 -0.000 0.000 0.203 123 D C 1.458 177.826 176.300 0.112 0.000 0.969 123 D CA 0.989 55.031 54.000 0.070 0.000 0.842 123 D CB -0.008 40.821 40.800 0.048 0.000 0.957 123 D HN 0.661 nan 8.370 nan 0.000 0.484 124 Y N 0.821 121.156 120.300 0.058 0.000 2.081 124 Y HA -0.378 4.172 4.550 0.000 0.000 0.280 124 Y C 2.398 178.357 175.900 0.097 0.000 1.163 124 Y CA 1.804 59.962 58.100 0.097 0.000 1.135 124 Y CB -0.513 38.063 38.460 0.193 0.000 0.970 124 Y HN -0.036 nan 8.280 nan 0.000 0.498 125 Y N 1.049 121.490 120.300 0.234 0.000 2.145 125 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 125 Y C 2.256 178.139 175.900 -0.029 0.000 1.145 125 Y CA 2.174 60.315 58.100 0.069 0.000 1.148 125 Y CB -0.487 38.049 38.460 0.127 0.000 0.981 125 Y HN 0.071 nan 8.280 nan 0.000 0.507 126 K N -0.102 120.251 120.400 -0.080 0.000 2.063 126 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 126 K C 2.075 178.540 176.600 -0.225 0.000 1.048 126 K CA 1.845 58.022 56.287 -0.184 0.000 0.928 126 K CB -0.257 32.225 32.500 -0.030 0.000 0.713 126 K HN 0.479 nan 8.250 nan 0.000 0.442 127 Q N 0.298 119.993 119.800 -0.175 0.000 2.437 127 Q HA -0.066 4.274 4.340 -0.000 0.000 0.210 127 Q C 0.496 176.356 176.000 -0.234 0.000 0.972 127 Q CA 0.849 56.545 55.803 -0.178 0.000 0.903 127 Q CB 0.181 28.829 28.738 -0.150 0.000 0.967 127 Q HN 0.214 nan 8.270 nan 0.000 0.486 131 G N 1.286 110.049 108.800 -0.063 0.000 2.162 131 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 131 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 131 G C 0.088 174.974 174.900 -0.023 0.000 0.976 131 G CA 0.613 45.690 45.100 -0.039 0.000 0.655 131 G HN 1.070 nan 8.290 nan 0.000 0.533 132 N N 0.110 118.797 118.700 -0.023 0.000 2.421 132 N HA 0.452 5.192 4.740 -0.000 0.000 0.285 132 N C 1.257 176.768 175.510 0.001 0.000 1.027 132 N CA 0.312 53.356 53.050 -0.010 0.000 0.918 132 N CB 1.543 40.022 38.487 -0.013 0.000 1.152 132 N HN -0.007 nan 8.380 nan 0.000 0.485 133 S N 2.772 118.479 115.700 0.011 0.000 2.383 133 S HA -0.073 4.397 4.470 -0.000 0.000 0.227 133 S C 1.668 176.287 174.600 0.032 0.000 1.026 133 S CA 0.974 59.189 58.200 0.025 0.000 0.981 133 S CB -0.012 63.203 63.200 0.024 0.000 0.818 133 S HN 0.599 nan 8.310 nan 0.000 0.472 134 K N 0.973 121.386 120.400 0.023 0.000 2.031 134 K HA 0.057 4.377 4.320 -0.000 0.000 0.205 134 K C 2.201 178.815 176.600 0.024 0.000 1.049 134 K CA 1.201 57.503 56.287 0.024 0.000 0.939 134 K CB -0.567 31.943 32.500 0.016 0.000 0.717 134 K HN 0.318 nan 8.250 nan 0.000 0.438 135 A N 1.780 124.607 122.820 0.012 0.000 1.933 135 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 135 A C 1.672 179.263 177.584 0.013 0.000 1.175 135 A CA 2.035 54.075 52.037 0.004 0.000 0.628 135 A CB -0.490 18.502 19.000 -0.013 0.000 0.814 135 A HN 0.375 nan 8.150 nan 0.000 0.444 136 D N -0.119 120.294 120.400 0.021 0.000 2.178 136 D HA 0.023 4.663 4.640 -0.000 0.000 0.202 136 D C 2.089 178.475 176.300 0.143 0.000 0.974 136 D CA 1.362 55.396 54.000 0.056 0.000 0.841 136 D CB -0.279 40.543 40.800 0.037 0.000 0.953 136 D HN 0.452 nan 8.370 nan 0.000 0.478 137 A N 0.730 123.608 122.820 0.097 0.000 1.975 137 A HA 0.190 4.510 4.320 -0.000 0.000 0.215 137 A C 2.256 179.882 177.584 0.070 0.000 1.170 137 A CA 1.389 53.480 52.037 0.091 0.000 0.656 137 A CB -0.418 18.627 19.000 0.074 0.000 0.821 137 A HN 0.191 nan 8.150 nan 0.000 0.449 138 A N 0.001 122.853 122.820 0.053 0.000 1.877 138 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 138 A C 2.136 179.733 177.584 0.023 0.000 1.186 138 A CA 1.748 53.807 52.037 0.037 0.000 0.620 138 A CB -0.699 18.315 19.000 0.023 0.000 0.822 138 A HN 0.727 nan 8.150 nan 0.000 0.443 139 L N -0.665 120.580 121.223 0.037 0.000 2.017 139 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 139 L C 2.276 179.153 176.870 0.012 0.000 1.073 139 L CA 2.189 57.047 54.840 0.029 0.000 0.745 139 L CB -0.560 41.528 42.059 0.049 0.000 0.894 139 L HN 0.369 nan 8.230 nan 0.000 0.432 140 L N -0.118 121.152 121.223 0.078 0.000 2.012 140 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 140 L C 2.285 179.020 176.870 -0.225 0.000 1.073 140 L CA 2.395 57.124 54.840 -0.185 0.000 0.748 140 L CB -1.216 40.713 42.059 -0.217 0.000 0.891 140 L HN 0.587 nan 8.230 nan 0.000 0.431 141 D N -0.463 119.885 120.400 -0.086 0.000 2.117 141 D HA -0.222 4.418 4.640 -0.000 0.000 0.197 141 D C 1.098 177.337 176.300 -0.102 0.000 0.987 141 D CA 0.697 54.672 54.000 -0.042 0.000 0.829 141 D CB 0.034 40.893 40.800 0.099 0.000 0.961 141 D HN 0.636 nan 8.370 nan 0.000 0.460 145 N N 1.890 120.466 118.700 -0.207 0.000 2.459 145 N HA -0.010 4.730 4.740 -0.000 0.000 0.181 145 N C 0.920 176.410 175.510 -0.033 0.000 1.046 145 N CA 1.182 54.193 53.050 -0.065 0.000 0.904 145 N CB -0.380 38.111 38.487 0.006 0.000 0.964 145 N HN 0.513 nan 8.380 nan 0.000 0.444 146 N N 0.095 118.766 118.700 -0.049 0.000 2.521 146 N HA 0.097 4.837 4.740 -0.000 0.000 0.188 146 N C -0.276 175.262 175.510 0.047 0.000 1.146 146 N CA 0.074 53.125 53.050 0.002 0.000 0.893 146 N CB 0.460 38.936 38.487 -0.019 0.000 0.975 146 N HN 0.147 nan 8.380 nan 0.000 0.451 147 I N 1.182 121.763 120.570 0.019 0.000 2.355 147 I HA 0.184 4.354 4.170 -0.000 0.000 0.288 147 I C -0.700 175.405 176.117 -0.020 0.000 0.999 147 I CA -0.476 60.785 61.300 -0.065 0.000 1.163 147 I CB 1.564 39.376 38.000 -0.313 0.000 1.316 147 I HN -0.135 nan 8.210 nan 0.000 0.454 148 Q N 5.893 125.706 119.800 0.022 0.000 2.339 148 Q HA 0.405 4.745 4.340 -0.000 0.000 0.268 148 Q C -1.133 174.932 176.000 0.108 0.000 1.027 148 Q CA -0.557 55.284 55.803 0.063 0.000 0.759 148 Q CB 2.576 31.334 28.738 0.033 0.000 1.244 148 Q HN 0.524 nan 8.270 nan 0.000 0.464 149 F N 3.843 123.796 119.950 0.004 0.000 2.404 149 F HA 0.538 5.065 4.527 -0.000 0.000 0.345 149 F C -0.857 174.950 175.800 0.012 0.000 1.110 149 F CA -0.703 57.302 58.000 0.009 0.000 1.130 149 F CB 0.612 39.612 39.000 0.000 0.000 1.129 149 F HN 0.416 nan 8.300 nan 0.000 0.500 150 I N 8.474 128.580 120.570 -0.773 0.000 2.390 150 I HA 0.274 4.444 4.170 -0.000 0.000 0.283 150 I C -2.252 173.347 176.117 -0.863 0.000 1.016 150 I CA -2.194 58.753 61.300 -0.588 0.000 1.151 150 I CB 1.402 39.223 38.000 -0.299 0.000 1.293 150 I HN 0.406 nan 8.210 nan 0.000 0.458 151 P HA 0.020 nan 4.420 nan 0.000 0.265 151 P C 0.351 177.495 177.300 -0.260 0.000 1.193 151 P CA 0.092 63.022 63.100 -0.283 0.000 0.765 151 P CB 0.544 32.279 31.700 0.057 0.000 0.823 152 G N 1.855 110.491 108.800 -0.273 0.000 2.544 152 G HA2 0.122 4.082 3.960 -0.000 0.000 0.242 152 G HA3 0.122 4.082 3.960 -0.000 0.000 0.242 152 G C -0.696 173.811 174.900 -0.655 0.000 1.247 152 G CA -0.174 44.550 45.100 -0.626 0.000 0.840 152 G HN 0.364 nan 8.290 nan 0.000 0.578 153 D N 0.532 120.588 120.400 -0.574 0.000 2.472 153 D HA 0.314 4.954 4.640 -0.000 0.000 0.234 153 D C 0.283 176.380 176.300 -0.338 0.000 1.088 153 D CA -0.350 53.450 54.000 -0.333 0.000 0.882 153 D CB 0.623 41.329 40.800 -0.157 0.000 1.037 153 D HN 0.252 nan 8.370 nan 0.000 0.520 154 F N 0.360 120.338 119.950 0.046 0.000 2.769 154 F HA 0.046 4.574 4.527 0.000 0.000 0.304 154 F C 2.076 177.898 175.800 0.035 0.000 1.158 154 F CA 0.218 58.245 58.000 0.046 0.000 1.398 154 F CB -0.006 39.031 39.000 0.061 0.000 1.094 154 F HN 0.202 nan 8.300 nan 0.000 0.553 155 T N -0.970 113.659 114.554 0.125 0.000 3.067 155 T HA -0.045 4.305 4.350 -0.000 0.000 0.257 155 T C 1.864 176.594 174.700 0.050 0.000 1.105 155 T CA 0.669 62.819 62.100 0.083 0.000 1.104 155 T CB -0.031 68.871 68.868 0.057 0.000 0.925 155 T HN 0.084 nan 8.240 nan 0.000 0.498 156 R N 0.574 121.088 120.500 0.024 0.000 2.509 156 R HA 0.583 4.923 4.340 -0.000 0.000 0.297 156 R C 0.904 177.205 176.300 0.001 0.000 0.951 156 R CA 0.630 56.730 56.100 -0.000 0.000 1.103 156 R CB -0.209 30.073 30.300 -0.031 0.000 1.283 156 R HN 0.071 nan 8.270 nan 0.000 0.534 157 A N -0.266 122.570 122.820 0.028 0.000 2.826 157 A HA -0.155 4.165 4.320 -0.000 0.000 0.274 157 A C -0.139 177.438 177.584 -0.012 0.000 1.443 157 A CA 1.097 53.160 52.037 0.042 0.000 0.833 157 A CB -2.339 16.688 19.000 0.045 0.000 1.023 157 A HN 0.082 nan 8.150 nan 0.000 0.600 158 V N 0.744 120.599 119.914 -0.098 0.000 2.406 158 V HA 0.311 4.431 4.120 -0.000 0.000 0.272 158 V C 0.651 176.555 176.094 -0.316 0.000 1.043 158 V CA -0.040 62.162 62.300 -0.163 0.000 0.915 158 V CB 1.166 32.886 31.823 -0.172 0.000 0.988 158 V HN 0.606 nan 8.190 nan 0.000 0.466 159 N N 2.591 121.192 118.700 -0.166 0.000 2.476 159 N HA 0.329 5.069 4.740 -0.000 0.000 0.276 159 N C -0.611 174.844 175.510 -0.092 0.000 1.204 159 N CA -0.811 52.185 53.050 -0.090 0.000 0.974 159 N CB 0.599 39.168 38.487 0.137 0.000 1.204 159 N HN 0.572 nan 8.380 nan 0.000 0.543 160 D N 0.294 120.762 120.400 0.114 0.000 2.455 160 D HA 0.120 4.760 4.640 -0.000 0.000 0.241 160 D C -0.193 176.162 176.300 0.090 0.000 1.138 160 D CA 0.651 54.726 54.000 0.126 0.000 0.877 160 D CB 0.386 41.498 40.800 0.520 0.000 1.187 160 D HN 0.488 nan 8.370 nan 0.000 0.451 161 S N 0.241 115.871 115.700 -0.116 0.000 2.556 161 S HA 0.607 5.077 4.470 -0.000 0.000 0.271 161 S C -1.157 173.418 174.600 -0.042 0.000 1.135 161 S CA -0.922 57.265 58.200 -0.021 0.000 0.858 161 S CB 2.139 65.312 63.200 -0.045 0.000 1.114 161 S HN 0.241 nan 8.310 nan 0.000 0.468 162 V N 1.731 121.700 119.914 0.091 0.000 2.686 162 V HA 0.755 4.875 4.120 -0.000 0.000 0.306 162 V C -1.150 174.989 176.094 0.076 0.000 1.065 162 V CA -0.523 61.857 62.300 0.134 0.000 0.894 162 V CB 1.829 33.808 31.823 0.260 0.000 1.004 162 V HN 1.116 nan 8.190 nan 0.000 0.424 163 K N 5.114 125.543 120.400 0.047 0.000 2.259 163 K HA 0.732 5.052 4.320 -0.000 0.000 0.252 163 K C -1.752 174.859 176.600 0.017 0.000 0.936 163 K CA -0.768 55.536 56.287 0.029 0.000 0.810 163 K CB 2.015 34.525 32.500 0.017 0.000 1.143 163 K HN 0.701 nan 8.250 nan 0.000 0.427 164 L N 5.724 126.961 121.223 0.022 0.000 2.406 164 L HA 0.514 4.854 4.340 -0.000 0.000 0.272 164 L C -1.333 175.579 176.870 0.070 0.000 0.980 164 L CA -0.631 54.227 54.840 0.029 0.000 0.831 164 L CB 1.236 43.288 42.059 -0.012 0.000 1.253 164 L HN 0.645 nan 8.230 nan 0.000 0.406 165 I N 4.860 125.481 120.570 0.085 0.000 2.396 165 I HA 0.721 4.891 4.170 -0.000 0.000 0.292 165 I C 0.294 176.482 176.117 0.119 0.000 0.999 165 I CA 0.044 61.401 61.300 0.095 0.000 1.310 165 I CB 1.620 39.656 38.000 0.061 0.000 1.404 165 I HN 0.767 nan 8.210 nan 0.000 0.496 166 A N 4.581 127.497 122.820 0.160 0.000 2.567 166 A HA 0.515 4.835 4.320 -0.000 0.000 0.289 166 A C 0.133 177.904 177.584 0.311 0.000 1.177 166 A CA -0.567 51.581 52.037 0.185 0.000 0.694 166 A CB 1.039 20.066 19.000 0.044 0.000 1.292 166 A HN 0.708 nan 8.150 nan 0.000 0.425 167 E N -0.345 120.073 120.200 0.363 0.000 2.442 167 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 167 E C 0.296 177.083 176.600 0.311 0.000 1.030 167 E CA 1.103 57.716 56.400 0.355 0.000 0.869 167 E CB 0.216 30.065 29.700 0.248 0.000 0.857 167 E HN 0.729 nan 8.360 nan 0.000 0.505 168 T N -3.914 110.680 114.554 0.066 0.000 2.896 168 T HA 0.590 4.940 4.350 -0.000 0.000 0.297 168 T C 0.832 175.182 174.700 -0.583 0.000 1.108 168 T CA -0.371 61.441 62.100 -0.481 0.000 1.004 168 T CB 1.905 70.609 68.868 -0.272 0.000 1.159 168 T HN -0.114 nan 8.240 nan 0.000 0.499 169 A N 1.555 123.719 122.820 -1.094 0.000 1.883 169 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 169 A C -0.331 177.107 177.584 -0.243 0.000 1.186 169 A CA 1.588 53.287 52.037 -0.563 0.000 0.624 169 A CB -1.987 16.602 19.000 -0.686 0.000 0.822 169 A HN 0.733 nan 8.150 nan 0.000 0.444 170 P HA -0.110 nan 4.420 nan 0.000 0.217 170 P C 0.578 177.841 177.300 -0.063 0.000 1.150 170 P CA 1.309 64.341 63.100 -0.113 0.000 0.832 170 P CB -0.131 31.510 31.700 -0.097 0.000 0.787 171 D N -0.328 120.038 120.400 -0.058 0.000 2.117 171 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 171 D C 2.032 178.305 176.300 -0.045 0.000 0.987 171 D CA 1.561 55.547 54.000 -0.022 0.000 0.829 171 D CB -0.580 40.252 40.800 0.053 0.000 0.961 171 D HN 0.059 nan 8.370 nan 0.000 0.460 172 A N 1.161 123.970 122.820 -0.018 0.000 1.902 172 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 172 A C 2.011 179.598 177.584 0.006 0.000 1.181 172 A CA 2.031 54.082 52.037 0.022 0.000 0.623 172 A CB -0.676 18.381 19.000 0.095 0.000 0.818 172 A HN 0.243 nan 8.150 nan 0.000 0.443 173 N N 0.171 118.867 118.700 -0.006 0.000 2.109 173 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 173 N C 1.515 177.023 175.510 -0.004 0.000 1.034 173 N CA 1.855 54.899 53.050 -0.009 0.000 0.846 173 N CB -0.373 38.103 38.487 -0.018 0.000 1.010 173 N HN 0.403 nan 8.380 nan 0.000 0.425 174 N N 0.385 119.085 118.700 -0.001 0.000 2.120 174 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 174 N C 1.774 177.304 175.510 0.033 0.000 1.024 174 N CA 0.861 53.922 53.050 0.019 0.000 0.852 174 N CB -0.382 38.117 38.487 0.021 0.000 1.003 174 N HN 0.325 nan 8.380 nan 0.000 0.424 175 L N 0.281 121.513 121.223 0.015 0.000 2.046 175 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 175 L C 2.257 179.111 176.870 -0.028 0.000 1.077 175 L CA 0.583 55.445 54.840 0.037 0.000 0.747 175 L CB -0.364 41.678 42.059 -0.028 0.000 0.896 175 L HN 0.122 nan 8.230 nan 0.000 0.432 176 L N -0.110 121.090 121.223 -0.038 0.000 2.093 176 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 176 L C 2.669 179.545 176.870 0.010 0.000 1.085 176 L CA 1.623 56.441 54.840 -0.037 0.000 0.755 176 L CB -0.544 41.513 42.059 -0.003 0.000 0.904 176 L HN 0.076 nan 8.230 nan 0.000 0.435 177 R N -0.996 119.525 120.500 0.036 0.000 2.091 177 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 177 R C 2.282 178.630 176.300 0.080 0.000 1.136 177 R CA 1.962 58.115 56.100 0.089 0.000 0.959 177 R CB -0.329 30.018 30.300 0.078 0.000 0.856 177 R HN 0.523 nan 8.270 nan 0.000 0.437 178 Q N -1.014 118.829 119.800 0.071 0.000 2.119 178 Q HA -0.184 4.156 4.340 -0.000 0.000 0.201 178 Q C 1.742 177.753 176.000 0.017 0.000 0.972 178 Q CA 1.373 57.252 55.803 0.127 0.000 0.847 178 Q CB -0.141 28.742 28.738 0.242 0.000 0.903 178 Q HN 0.341 nan 8.270 nan 0.000 0.433 179 Y N 0.612 120.612 120.300 -0.499 0.000 2.128 179 Y HA -0.255 4.295 4.550 0.000 0.000 0.284 179 Y C 2.026 177.715 175.900 -0.353 0.000 1.154 179 Y CA 1.175 58.706 58.100 -0.949 0.000 1.149 179 Y CB -0.373 37.355 38.460 -1.220 0.000 0.976 179 Y HN -0.143 nan 8.280 nan 0.000 0.505 180 V N 0.273 120.023 119.914 -0.273 0.000 2.295 180 V HA -0.335 3.785 4.120 -0.000 0.000 0.246 180 V C 2.668 178.646 176.094 -0.194 0.000 1.049 180 V CA 1.903 64.045 62.300 -0.265 0.000 1.024 180 V CB -1.543 30.224 31.823 -0.094 0.000 0.648 180 V HN 0.556 nan 8.190 nan 0.000 0.447 181 A N -0.823 121.967 122.820 -0.049 0.000 1.933 181 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 181 A C 2.100 179.698 177.584 0.023 0.000 1.175 181 A CA 1.991 54.052 52.037 0.041 0.000 0.628 181 A CB -0.689 18.368 19.000 0.095 0.000 0.814 181 A HN 0.529 nan 8.150 nan 0.000 0.444 182 F N 0.883 120.733 119.950 -0.167 0.000 2.075 182 F HA -0.063 4.464 4.527 0.000 0.000 0.297 182 F C 2.573 178.226 175.800 -0.245 0.000 1.113 182 F CA 1.360 59.272 58.000 -0.147 0.000 1.218 182 F CB -0.468 38.487 39.000 -0.074 0.000 0.984 182 F HN 0.247 nan 8.300 nan 0.000 0.472 183 A N -0.955 121.680 122.820 -0.308 0.000 1.908 183 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 183 A C 2.345 179.806 177.584 -0.206 0.000 1.181 183 A CA 2.050 53.837 52.037 -0.416 0.000 0.627 183 A CB -1.469 17.093 19.000 -0.730 0.000 0.818 183 A HN 0.473 nan 8.150 nan 0.000 0.445 184 S N -1.182 114.514 115.700 -0.006 0.000 2.383 184 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 184 S C 2.209 176.751 174.600 -0.096 0.000 1.026 184 S CA 1.781 60.066 58.200 0.142 0.000 0.981 184 S CB -0.326 63.013 63.200 0.231 0.000 0.818 184 S HN 0.570 nan 8.310 nan 0.000 0.472 185 Q N 1.208 120.909 119.800 -0.166 0.000 2.124 185 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 185 Q C 2.154 177.989 176.000 -0.275 0.000 0.977 185 Q CA 1.709 57.369 55.803 -0.238 0.000 0.850 185 Q CB -0.325 28.284 28.738 -0.216 0.000 0.901 185 Q HN 0.589 nan 8.270 nan 0.000 0.429 186 R N -0.588 119.724 120.500 -0.313 0.000 2.092 186 R HA -0.012 4.328 4.340 -0.000 0.000 0.231 186 R C 2.273 178.472 176.300 -0.167 0.000 1.119 186 R CA 1.108 57.044 56.100 -0.272 0.000 0.970 186 R CB -0.489 29.605 30.300 -0.342 0.000 0.864 186 R HN 0.330 nan 8.270 nan 0.000 0.440 187 A N 1.358 124.084 122.820 -0.157 0.000 1.877 187 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 187 A C 2.395 179.901 177.584 -0.130 0.000 1.186 187 A CA 1.710 53.693 52.037 -0.090 0.000 0.620 187 A CB -0.819 18.178 19.000 -0.004 0.000 0.822 187 A HN 0.388 nan 8.150 nan 0.000 0.443 188 A N -0.240 122.374 122.820 -0.344 0.000 1.873 188 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 188 A C 2.444 179.855 177.584 -0.290 0.000 1.193 188 A CA 2.356 53.985 52.037 -0.680 0.000 0.629 188 A CB -1.104 17.217 19.000 -1.132 0.000 0.826 188 A HN 0.509 nan 8.150 nan 0.000 0.447 189 S N -1.148 114.438 115.700 -0.190 0.000 2.383 189 S HA -0.213 4.257 4.470 -0.000 0.000 0.229 189 S C 1.950 176.549 174.600 -0.003 0.000 1.030 189 S CA 1.319 59.472 58.200 -0.078 0.000 1.002 189 S CB -0.572 62.580 63.200 -0.081 0.000 0.829 189 S HN 0.781 nan 8.310 nan 0.000 0.467 190 H N 1.180 120.210 119.070 -0.067 0.000 2.403 190 H HA 0.160 4.716 4.556 -0.000 0.000 0.298 190 H C 1.955 177.306 175.328 0.038 0.000 1.059 190 H CA 0.973 57.010 56.048 -0.019 0.000 1.363 190 H CB -0.243 29.497 29.762 -0.037 0.000 1.410 190 H HN 0.315 nan 8.280 nan 0.000 0.528 191 L N 0.526 121.834 121.223 0.142 0.000 2.131 191 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 191 L C 2.280 179.294 176.870 0.240 0.000 1.092 191 L CA 1.235 56.179 54.840 0.174 0.000 0.759 191 L CB -0.385 41.700 42.059 0.043 0.000 0.903 191 L HN 0.332 nan 8.230 nan 0.000 0.435 192 N N -0.385 118.427 118.700 0.186 0.000 2.106 192 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 192 N C 1.285 176.836 175.510 0.068 0.000 1.029 192 N CA 1.149 54.312 53.050 0.187 0.000 0.848 192 N CB -0.013 38.582 38.487 0.180 0.000 1.007 192 N HN 0.277 nan 8.380 nan 0.000 0.423 193 D N 1.094 121.479 120.400 -0.026 0.000 2.116 193 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 193 D C 1.799 178.060 176.300 -0.066 0.000 0.998 193 D CA 0.988 54.946 54.000 -0.071 0.000 0.836 193 D CB -0.236 40.479 40.800 -0.141 0.000 0.951 193 D HN 0.216 nan 8.370 nan 0.000 0.449 194 E N 0.063 120.197 120.200 -0.110 0.000 2.058 194 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 194 E C 2.165 178.806 176.600 0.068 0.000 0.997 194 E CA 0.378 56.760 56.400 -0.031 0.000 0.801 194 E CB -0.457 29.245 29.700 0.003 0.000 0.746 194 E HN 0.223 nan 8.360 nan 0.000 0.450 195 L N 1.867 123.169 121.223 0.131 0.000 1.970 195 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 195 L C 2.394 179.343 176.870 0.132 0.000 1.071 195 L CA 2.122 57.050 54.840 0.147 0.000 0.751 195 L CB -0.693 41.469 42.059 0.172 0.000 0.889 195 L HN -0.008 nan 8.230 nan 0.000 0.432 196 K N -0.963 119.481 120.400 0.074 0.000 2.074 196 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 196 K C 1.814 178.471 176.600 0.094 0.000 1.048 196 K CA 1.632 57.947 56.287 0.047 0.000 0.926 196 K CB -0.652 31.849 32.500 0.001 0.000 0.713 196 K HN 0.527 nan 8.250 nan 0.000 0.444 197 G N -0.805 108.037 108.800 0.071 0.000 2.650 197 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.214 197 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.214 197 G C 1.278 176.229 174.900 0.086 0.000 1.136 197 G CA 0.543 45.683 45.100 0.066 0.000 0.789 197 G HN 0.414 nan 8.290 nan 0.000 0.536 198 A N -0.206 122.684 122.820 0.117 0.000 1.956 198 A HA 0.185 4.505 4.320 -0.000 0.000 0.212 198 A C 1.997 179.662 177.584 0.136 0.000 1.188 198 A CA 0.658 52.755 52.037 0.100 0.000 0.675 198 A CB -0.544 18.508 19.000 0.085 0.000 0.845 198 A HN 0.426 nan 8.150 nan 0.000 0.455 199 W N 1.199 122.500 121.300 0.002 0.000 2.379 199 W HA -0.165 4.495 4.660 -0.000 0.000 0.307 199 W C 2.340 178.864 176.519 0.009 0.000 1.200 199 W CA 2.062 59.416 57.345 0.015 0.000 1.297 199 W CB -0.468 29.007 29.460 0.025 0.000 1.140 199 W HN 0.404 nan 8.180 nan 0.000 0.507 200 A N 0.967 123.974 122.820 0.311 0.000 1.883 200 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 200 A C 2.193 179.831 177.584 0.089 0.000 1.186 200 A CA 3.133 55.282 52.037 0.187 0.000 0.624 200 A CB -1.408 17.669 19.000 0.128 0.000 0.822 200 A HN 0.299 nan 8.150 nan 0.000 0.444 201 A N -0.502 122.355 122.820 0.061 0.000 1.902 201 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 201 A C 2.195 179.767 177.584 -0.021 0.000 1.181 201 A CA 2.232 54.280 52.037 0.018 0.000 0.623 201 A CB -0.451 18.556 19.000 0.013 0.000 0.818 201 A HN 0.480 nan 8.150 nan 0.000 0.443 202 R N -0.221 120.246 120.500 -0.055 0.000 2.096 202 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 202 R C 2.025 178.245 176.300 -0.134 0.000 1.127 202 R CA 2.367 58.389 56.100 -0.130 0.000 0.968 202 R CB -1.252 28.911 30.300 -0.228 0.000 0.861 202 R HN 0.464 nan 8.270 nan 0.000 0.440 203 T N 0.351 114.842 114.554 -0.106 0.000 2.833 203 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 203 T C 1.754 176.437 174.700 -0.029 0.000 1.054 203 T CA 1.504 63.566 62.100 -0.064 0.000 1.135 203 T CB -0.139 68.747 68.868 0.030 0.000 0.869 203 T HN 0.162 nan 8.240 nan 0.000 0.466 204 I N 0.776 121.338 120.570 -0.014 0.000 2.333 204 I HA -0.057 4.113 4.170 -0.000 0.000 0.246 204 I C 1.646 177.751 176.117 -0.019 0.000 1.106 204 I CA 0.376 61.672 61.300 -0.006 0.000 1.411 204 I CB -0.217 37.787 38.000 0.007 0.000 1.082 204 I HN 0.340 nan 8.210 nan 0.000 0.420 208 A N 1.767 124.586 122.820 -0.003 0.000 1.898 208 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 208 A C 2.014 179.608 177.584 0.016 0.000 1.181 208 A CA 1.925 53.967 52.037 0.008 0.000 0.620 208 A CB -0.446 18.556 19.000 0.004 0.000 0.819 208 A HN 0.395 nan 8.150 nan 0.000 0.442 209 Q N -0.061 119.742 119.800 0.005 0.000 2.030 209 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 209 Q C 1.934 177.964 176.000 0.049 0.000 0.986 209 Q CA 2.478 58.291 55.803 0.015 0.000 0.843 209 Q CB -0.328 28.406 28.738 -0.008 0.000 0.904 209 Q HN 0.365 nan 8.270 nan 0.000 0.420 210 V N 1.109 121.047 119.914 0.040 0.000 2.332 210 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 210 V C 2.397 178.580 176.094 0.148 0.000 1.055 210 V CA 2.288 64.645 62.300 0.095 0.000 1.038 210 V CB -0.665 31.157 31.823 -0.003 0.000 0.651 210 V HN 0.398 nan 8.190 nan 0.000 0.450 211 K N -0.100 120.351 120.400 0.085 0.000 2.057 211 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 211 K C 2.389 179.036 176.600 0.079 0.000 1.049 211 K CA 1.466 57.800 56.287 0.079 0.000 0.931 211 K CB -0.164 32.364 32.500 0.047 0.000 0.714 211 K HN 0.311 nan 8.250 nan 0.000 0.440 212 R N 0.163 120.702 120.500 0.066 0.000 2.120 212 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 212 R C 2.455 178.801 176.300 0.077 0.000 1.123 212 R CA 1.703 57.838 56.100 0.058 0.000 0.975 212 R CB -0.110 30.215 30.300 0.042 0.000 0.866 212 R HN 0.381 nan 8.270 nan 0.000 0.446 213 Q N 0.191 120.064 119.800 0.121 0.000 2.079 213 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 213 Q C 1.788 177.878 176.000 0.150 0.000 0.974 213 Q CA 1.439 57.337 55.803 0.159 0.000 0.840 213 Q CB 0.104 29.011 28.738 0.282 0.000 0.898 213 Q HN 0.394 nan 8.270 nan 0.000 0.430 214 E N 0.215 120.524 120.200 0.181 0.000 2.110 214 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 214 E C 1.799 178.442 176.600 0.071 0.000 0.988 214 E CA 0.961 57.469 56.400 0.179 0.000 0.804 214 E CB 0.093 29.898 29.700 0.174 0.000 0.745 214 E HN 0.150 nan 8.360 nan 0.000 0.458 215 E N 0.392 120.626 120.200 0.057 0.000 2.150 215 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 215 E C 1.889 178.494 176.600 0.008 0.000 0.985 215 E CA 0.607 57.024 56.400 0.028 0.000 0.814 215 E CB -0.031 29.687 29.700 0.030 0.000 0.752 215 E HN 0.047 nan 8.360 nan 0.000 0.466 216 V N 0.740 120.660 119.914 0.010 0.000 2.307 216 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 216 V C 2.368 178.432 176.094 -0.051 0.000 1.045 216 V CA 1.813 64.108 62.300 -0.009 0.000 1.024 216 V CB -0.944 30.882 31.823 0.005 0.000 0.651 216 V HN 0.407 nan 8.190 nan 0.000 0.449 217 A N 0.349 123.105 122.820 -0.107 0.000 2.019 217 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 217 A C 2.197 179.675 177.584 -0.177 0.000 1.164 217 A CA 2.180 54.068 52.037 -0.250 0.000 0.644 217 A CB -0.400 18.232 19.000 -0.614 0.000 0.805 217 A HN 0.571 nan 8.150 nan 0.000 0.449 218 K N 0.289 120.629 120.400 -0.100 0.000 2.076 218 K HA 0.170 4.490 4.320 -0.000 0.000 0.204 218 K C 1.934 178.561 176.600 0.045 0.000 1.051 218 K CA 1.612 57.880 56.287 -0.031 0.000 0.949 218 K CB -0.611 31.877 32.500 -0.020 0.000 0.726 218 K HN 0.207 nan 8.250 nan 0.000 0.443 219 A N 0.951 123.780 122.820 0.015 0.000 1.933 219 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 219 A C 2.245 179.836 177.584 0.012 0.000 1.175 219 A CA 1.715 53.761 52.037 0.016 0.000 0.628 219 A CB -0.688 18.314 19.000 0.003 0.000 0.814 219 A HN 0.381 nan 8.150 nan 0.000 0.444 220 I N -2.299 118.272 120.570 0.002 0.000 2.163 220 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 220 I C 2.434 178.555 176.117 0.008 0.000 1.081 220 I CA 1.638 62.931 61.300 -0.011 0.000 1.353 220 I CB -0.514 37.465 38.000 -0.034 0.000 1.054 220 I HN 0.514 nan 8.210 nan 0.000 0.407 221 Y N 2.330 122.564 120.300 -0.110 0.000 2.069 221 Y HA -0.384 4.166 4.550 -0.000 0.000 0.278 221 Y C 2.254 178.112 175.900 -0.069 0.000 1.175 221 Y CA 2.119 60.158 58.100 -0.102 0.000 1.134 221 Y CB -0.426 37.958 38.460 -0.128 0.000 0.965 221 Y HN 0.228 nan 8.280 nan 0.000 0.498 222 D N -0.186 120.220 120.400 0.010 0.000 2.123 222 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 222 D C 2.303 178.532 176.300 -0.118 0.000 0.992 222 D CA 1.540 55.493 54.000 -0.079 0.000 0.833 222 D CB -0.461 40.351 40.800 0.021 0.000 0.954 222 D HN 0.391 nan 8.370 nan 0.000 0.455 223 R N 0.482 120.937 120.500 -0.075 0.000 2.073 223 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 223 R C 1.440 177.681 176.300 -0.099 0.000 1.134 223 R CA 0.561 56.619 56.100 -0.070 0.000 0.952 223 R CB 0.113 30.386 30.300 -0.045 0.000 0.850 223 R HN 0.029 nan 8.270 nan 0.000 0.433 227 S N -0.097 115.554 115.700 -0.082 0.000 2.458 227 S HA 0.212 4.682 4.470 -0.000 0.000 0.223 227 S C 1.670 176.234 174.600 -0.061 0.000 1.019 227 S CA 0.244 58.406 58.200 -0.063 0.000 0.937 227 S CB -0.180 62.984 63.200 -0.060 0.000 0.788 227 S HN 0.309 nan 8.310 nan 0.000 0.511 228 I N 1.369 121.894 120.570 -0.075 0.000 2.928 228 I HA -0.005 4.165 4.170 -0.000 0.000 0.266 228 I C 2.473 178.558 176.117 -0.053 0.000 1.234 228 I CA 0.774 62.036 61.300 -0.064 0.000 1.483 228 I CB -0.217 37.739 38.000 -0.074 0.000 1.097 228 I HN 0.408 nan 8.210 nan 0.000 0.455 229 E N 0.646 120.812 120.200 -0.057 0.000 2.047 229 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 229 E C 0.731 177.310 176.600 -0.034 0.000 0.987 229 E CA 0.956 57.329 56.400 -0.045 0.000 0.799 229 E CB 0.124 29.796 29.700 -0.047 0.000 0.752 229 E HN 0.543 nan 8.360 nan 0.000 0.449 267 A N 0.981 123.796 122.820 -0.008 0.000 1.908 267 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 267 A C 1.885 179.465 177.584 -0.007 0.000 1.181 267 A CA 1.715 53.748 52.037 -0.006 0.000 0.627 267 A CB -0.279 18.719 19.000 -0.004 0.000 0.818 267 A HN 0.235 nan 8.150 nan 0.000 0.445 268 R N -1.047 119.447 120.500 -0.011 0.000 2.235 268 R HA 0.069 4.409 4.340 -0.000 0.000 0.213 268 R C 1.763 178.050 176.300 -0.022 0.000 1.059 268 R CA 0.668 56.760 56.100 -0.014 0.000 0.997 268 R CB -0.600 29.690 30.300 -0.017 0.000 0.884 268 R HN 0.526 nan 8.270 nan 0.000 0.462 269 L N 0.292 121.500 121.223 -0.025 0.000 2.072 269 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 269 L C 1.446 178.305 176.870 -0.018 0.000 1.079 269 L CA 1.785 56.605 54.840 -0.034 0.000 0.752 269 L CB -0.097 41.942 42.059 -0.033 0.000 0.906 269 L HN 0.155 nan 8.230 nan 0.000 0.436 270 E N -0.837 119.359 120.200 -0.006 0.000 2.107 270 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 270 E C 1.865 178.475 176.600 0.017 0.000 0.982 270 E CA 0.900 57.304 56.400 0.007 0.000 0.809 270 E CB -0.083 29.620 29.700 0.006 0.000 0.756 270 E HN 0.445 nan 8.360 nan 0.000 0.459 271 N N 0.821 119.528 118.700 0.012 0.000 2.018 271 N HA -0.196 4.544 4.740 -0.000 0.000 0.196 271 N C 1.701 177.233 175.510 0.037 0.000 1.043 271 N CA 0.893 53.954 53.050 0.019 0.000 0.856 271 N CB -0.278 38.215 38.487 0.011 0.000 1.042 271 N HN 0.052 nan 8.380 nan 0.000 0.423 272 L N 1.237 122.477 121.223 0.028 0.000 2.042 272 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 272 L C 2.047 179.006 176.870 0.148 0.000 1.076 272 L CA 1.677 56.551 54.840 0.057 0.000 0.749 272 L CB -0.514 41.517 42.059 -0.047 0.000 0.893 272 L HN 0.298 nan 8.230 nan 0.000 0.432 273 Q N -1.073 118.779 119.800 0.086 0.000 2.181 273 Q HA -0.164 4.176 4.340 -0.000 0.000 0.205 273 Q C 1.917 177.994 176.000 0.129 0.000 0.980 273 Q CA 1.508 57.388 55.803 0.128 0.000 0.862 273 Q CB -0.222 28.550 28.738 0.057 0.000 0.905 273 Q HN 0.700 nan 8.270 nan 0.000 0.429 274 A N -0.494 122.377 122.820 0.084 0.000 2.267 274 A HA 0.092 4.412 4.320 -0.000 0.000 0.213 274 A C 1.702 179.314 177.584 0.048 0.000 1.192 274 A CA 0.039 52.109 52.037 0.056 0.000 0.851 274 A CB 0.424 19.446 19.000 0.038 0.000 0.881 274 A HN 0.222 nan 8.150 nan 0.000 0.494 275 V N -0.933 119.020 119.914 0.063 0.000 3.471 275 V HA 0.381 4.501 4.120 -0.000 0.000 0.258 275 V C 1.277 177.373 176.094 0.003 0.000 1.192 275 V CA 1.392 63.717 62.300 0.042 0.000 1.116 275 V CB -0.708 31.145 31.823 0.049 0.000 0.792 275 V HN 1.176 nan 8.190 nan 0.000 0.459 276 G N 0.841 109.622 108.800 -0.033 0.000 2.752 276 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.234 276 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.234 276 G C -2.475 172.190 174.900 -0.392 0.000 1.367 276 G CA -0.354 44.559 45.100 -0.313 0.000 0.879 276 G HN 0.415 nan 8.290 nan 0.000 0.563 277 P HA 0.477 nan 4.420 nan 0.000 0.269 277 P C -0.020 176.930 177.300 -0.583 0.000 1.215 277 P CA 0.666 63.417 63.100 -0.582 0.000 0.780 277 P CB 0.666 31.891 31.700 -0.791 0.000 0.898 278 A N 2.658 125.199 122.820 -0.465 0.000 2.276 278 A HA 0.523 4.843 4.320 -0.000 0.000 0.300 278 A C -0.785 176.506 177.584 -0.489 0.000 1.235 278 A CA -0.296 51.544 52.037 -0.328 0.000 0.867 278 A CB -0.553 18.361 19.000 -0.143 0.000 1.137 278 A HN 0.421 nan 8.150 nan 0.000 0.527 279 F N 2.294 122.187 119.950 -0.096 0.000 2.458 279 F HA 0.315 4.842 4.527 -0.000 0.000 0.336 279 F C 0.514 176.319 175.800 0.009 0.000 1.114 279 F CA -0.682 57.244 58.000 -0.123 0.000 0.987 279 F CB 1.772 40.652 39.000 -0.199 0.000 1.130 279 F HN 0.740 nan 8.300 nan 0.000 0.458 280 D N 2.436 122.976 120.400 0.234 0.000 2.377 280 D HA 0.031 4.671 4.640 -0.000 0.000 0.245 280 D C 1.116 177.535 176.300 0.197 0.000 1.196 280 D CA -0.525 53.576 54.000 0.168 0.000 0.962 280 D CB 0.696 41.565 40.800 0.115 0.000 1.127 280 D HN 0.470 nan 8.370 nan 0.000 0.471 281 L N 0.315 121.610 121.223 0.121 0.000 2.042 281 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 281 L C 1.697 178.616 176.870 0.083 0.000 1.076 281 L CA 2.175 57.069 54.840 0.090 0.000 0.749 281 L CB -0.931 41.160 42.059 0.053 0.000 0.893 281 L HN 0.618 nan 8.230 nan 0.000 0.432 282 D N -1.892 118.559 120.400 0.085 0.000 2.133 282 D HA -0.358 4.282 4.640 -0.000 0.000 0.192 282 D C 2.101 178.447 176.300 0.078 0.000 1.001 282 D CA 1.990 56.029 54.000 0.066 0.000 0.844 282 D CB -0.344 40.497 40.800 0.069 0.000 0.944 282 D HN 0.556 nan 8.370 nan 0.000 0.447 283 Y N 1.056 121.374 120.300 0.029 0.000 2.165 283 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 283 Y C 1.782 177.647 175.900 -0.059 0.000 1.155 283 Y CA 2.025 60.127 58.100 0.003 0.000 1.164 283 Y CB -0.289 38.218 38.460 0.080 0.000 0.978 283 Y HN -0.008 nan 8.280 nan 0.000 0.513 284 D N -0.160 120.205 120.400 -0.059 0.000 2.144 284 D HA -0.172 4.468 4.640 -0.000 0.000 0.200 284 D C 2.068 178.261 176.300 -0.179 0.000 0.978 284 D CA 1.438 55.339 54.000 -0.166 0.000 0.833 284 D CB -0.274 40.527 40.800 0.003 0.000 0.961 284 D HN 0.568 nan 8.370 nan 0.000 0.470 285 Q N 0.343 120.079 119.800 -0.106 0.000 2.050 285 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 285 Q C 1.934 177.855 176.000 -0.132 0.000 0.980 285 Q CA 0.913 56.661 55.803 -0.093 0.000 0.840 285 Q CB -0.002 28.703 28.738 -0.054 0.000 0.898 285 Q HN 0.185 nan 8.270 nan 0.000 0.424 286 N N 0.450 119.051 118.700 -0.165 0.000 2.149 286 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 286 N C 1.654 177.016 175.510 -0.248 0.000 1.019 286 N CA 1.088 54.026 53.050 -0.188 0.000 0.857 286 N CB -0.197 38.188 38.487 -0.170 0.000 0.997 286 N HN 0.070 nan 8.380 nan 0.000 0.426 287 R N 0.951 121.220 120.500 -0.385 0.000 2.081 287 R HA 0.080 4.420 4.340 -0.000 0.000 0.235 287 R C 0.822 176.999 176.300 -0.204 0.000 1.131 287 R CA 1.068 56.946 56.100 -0.370 0.000 0.960 287 R CB -0.616 29.375 30.300 -0.516 0.000 0.856 287 R HN 0.233 nan 8.270 nan 0.000 0.436 291 N N 0.116 118.799 118.700 -0.028 0.000 2.069 291 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 291 N C 1.478 177.007 175.510 0.032 0.000 1.031 291 N CA 2.405 55.452 53.050 -0.006 0.000 0.852 291 N CB 0.089 38.562 38.487 -0.023 0.000 1.018 291 N HN 0.521 nan 8.380 nan 0.000 0.423 292 T N -0.440 114.137 114.554 0.038 0.000 2.821 292 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 292 T C 1.835 176.649 174.700 0.190 0.000 1.046 292 T CA 0.631 62.773 62.100 0.070 0.000 1.139 292 T CB -0.302 68.580 68.868 0.023 0.000 0.871 292 T HN -0.048 nan 8.240 nan 0.000 0.454 293 L N 2.271 123.578 121.223 0.141 0.000 2.046 293 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 293 L C 2.330 179.439 176.870 0.398 0.000 1.077 293 L CA 1.483 56.429 54.840 0.176 0.000 0.747 293 L CB -1.395 40.605 42.059 -0.097 0.000 0.896 293 L HN 0.365 nan 8.230 nan 0.000 0.432 294 N N -1.298 117.519 118.700 0.195 0.000 2.443 294 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 294 N C 1.732 177.325 175.510 0.137 0.000 1.037 294 N CA 0.493 53.636 53.050 0.154 0.000 0.896 294 N CB 0.079 38.609 38.487 0.071 0.000 0.959 294 N HN 0.123 nan 8.380 nan 0.000 0.442 295 V N 0.270 120.276 119.914 0.153 0.000 2.427 295 V HA -0.000 4.120 4.120 -0.000 0.000 0.248 295 V C 1.207 177.299 176.094 -0.002 0.000 1.051 295 V CA 1.069 63.408 62.300 0.064 0.000 1.048 295 V CB -1.246 30.600 31.823 0.038 0.000 0.666 295 V HN 0.502 nan 8.190 nan 0.000 0.456 296 G N 1.137 109.971 108.800 0.056 0.000 2.728 296 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 296 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 296 G C -2.468 171.915 174.900 -0.862 0.000 1.337 296 G CA -0.465 44.376 45.100 -0.433 0.000 0.861 296 G HN 0.353 nan 8.290 nan 0.000 0.597 297 P HA 0.342 nan 4.420 nan 0.000 0.272 297 P C 0.594 177.581 177.300 -0.521 0.000 1.223 297 P CA 0.317 62.734 63.100 -1.137 0.000 0.784 297 P CB 0.600 31.702 31.700 -0.997 0.000 0.923 298 T N 0.068 114.412 114.554 -0.350 0.000 2.749 298 T HA 0.429 4.779 4.350 -0.000 0.000 0.295 298 T C 0.275 174.906 174.700 -0.116 0.000 0.936 298 T CA -0.699 61.288 62.100 -0.188 0.000 1.060 298 T CB -0.228 68.561 68.868 -0.132 0.000 0.904 298 T HN 0.210 nan 8.240 nan 0.000 0.500 299 L N 3.299 124.481 121.223 -0.068 0.000 2.360 299 L HA 0.380 4.720 4.340 -0.000 0.000 0.265 299 L C 0.145 177.047 176.870 0.053 0.000 1.066 299 L CA -0.852 53.993 54.840 0.010 0.000 0.929 299 L CB 0.232 42.289 42.059 -0.004 0.000 1.306 299 L HN 0.731 nan 8.230 nan 0.000 0.434 300 D N 3.661 124.124 120.400 0.104 0.000 2.325 300 D HA 0.204 4.844 4.640 -0.000 0.000 0.251 300 D C -1.558 174.861 176.300 0.198 0.000 1.196 300 D CA -1.442 52.633 54.000 0.125 0.000 0.866 300 D CB 1.560 42.439 40.800 0.131 0.000 1.101 300 D HN 0.183 nan 8.370 nan 0.000 0.476 301 P HA 0.028 nan 4.420 nan 0.000 0.227 301 P C 1.050 178.307 177.300 -0.072 0.000 1.161 301 P CA 0.324 63.423 63.100 -0.002 0.000 0.788 301 P CB 0.396 32.079 31.700 -0.029 0.000 0.822 302 R N 0.803 121.309 120.500 0.011 0.000 2.148 302 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 302 R C 1.023 177.270 176.300 -0.088 0.000 1.120 302 R CA 1.115 57.207 56.100 -0.013 0.000 0.902 302 R CB -2.191 28.135 30.300 0.044 0.000 0.839 302 R HN 0.283 nan 8.270 nan 0.000 0.431 303 F N 1.106 121.024 119.950 -0.053 0.000 2.408 303 F HA -0.221 4.307 4.527 0.001 0.000 0.310 303 F C 0.437 176.172 175.800 -0.108 0.000 0.925 303 F CA -0.189 57.766 58.000 -0.076 0.000 1.166 303 F CB 0.180 39.144 39.000 -0.060 0.000 0.895 303 F HN 0.181 nan 8.300 nan 0.000 0.626 304 Q N 0.916 120.718 119.800 0.003 0.000 2.215 304 Q HA 0.346 4.686 4.340 -0.000 0.000 0.256 304 Q C -0.216 175.699 176.000 -0.142 0.000 0.972 304 Q CA -0.504 55.187 55.803 -0.187 0.000 0.889 304 Q CB 1.963 30.523 28.738 -0.296 0.000 1.281 304 Q HN 0.918 nan 8.270 nan 0.000 0.456 305 T N 1.900 116.307 114.554 -0.245 0.000 3.209 305 T HA 0.254 4.604 4.350 -0.000 0.000 0.295 305 T C -1.695 172.876 174.700 -0.216 0.000 0.977 305 T CA -0.099 61.933 62.100 -0.113 0.000 0.922 305 T CB 0.107 68.962 68.868 -0.022 0.000 1.152 305 T HN 0.538 nan 8.240 nan 0.000 0.527 306 Y N -0.290 119.705 120.300 -0.507 0.000 2.656 306 Y HA 0.729 5.279 4.550 0.000 0.000 0.334 306 Y C -1.123 174.517 175.900 -0.433 0.000 1.179 306 Y CA -1.882 55.869 58.100 -0.583 0.000 1.050 306 Y CB 0.710 38.413 38.460 -1.262 0.000 1.308 306 Y HN 0.082 nan 8.280 nan 0.000 0.456 307 R N 0.384 120.664 120.500 -0.367 0.000 2.854 307 R HA 0.647 4.987 4.340 -0.000 0.000 0.271 307 R C -1.993 174.343 176.300 0.059 0.000 0.996 307 R CA -0.942 54.972 56.100 -0.310 0.000 0.961 307 R CB 1.558 31.734 30.300 -0.206 0.000 1.182 307 R HN 0.658 nan 8.270 nan 0.000 0.479 308 Y N 1.477 121.867 120.300 0.150 0.000 2.308 308 Y HA 0.263 4.813 4.550 -0.000 0.000 0.329 308 Y C 0.966 176.918 175.900 0.087 0.000 1.111 308 Y CA -0.795 57.411 58.100 0.176 0.000 1.179 308 Y CB 1.476 40.037 38.460 0.168 0.000 1.201 308 Y HN 0.523 nan 8.280 nan 0.000 0.483 309 L N 1.938 123.328 121.223 0.277 0.000 2.470 309 L HA 0.283 4.623 4.340 -0.000 0.000 0.219 309 L C 0.614 177.558 176.870 0.124 0.000 1.071 309 L CA 0.303 55.238 54.840 0.160 0.000 0.850 309 L CB 0.408 42.549 42.059 0.136 0.000 1.040 309 L HN 0.401 nan 8.230 nan 0.000 0.475 310 R N 0.198 120.780 120.500 0.137 0.000 2.502 310 R HA 0.326 4.666 4.340 -0.000 0.000 0.298 310 R C -1.101 175.122 176.300 -0.127 0.000 1.018 310 R CA -0.246 55.869 56.100 0.025 0.000 0.899 310 R CB 1.631 31.949 30.300 0.030 0.000 1.181 310 R HN -0.174 nan 8.270 nan 0.000 0.444 311 T N 6.052 120.431 114.554 -0.292 0.000 2.889 311 T HA 0.293 4.643 4.350 -0.000 0.000 0.291 311 T C -2.431 172.042 174.700 -0.378 0.000 0.995 311 T CA -1.251 60.435 62.100 -0.689 0.000 1.092 311 T CB 1.344 69.928 68.868 -0.472 0.000 0.954 311 T HN 0.414 nan 8.240 nan 0.000 0.506 312 P HA 0.189 nan 4.420 nan 0.000 0.266 312 P C -0.223 177.012 177.300 -0.109 0.000 1.195 312 P CA 0.037 63.044 63.100 -0.156 0.000 0.768 312 P CB 0.546 32.185 31.700 -0.103 0.000 0.838 313 E N 1.087 121.253 120.200 -0.056 0.000 2.416 313 E HA 0.230 4.580 4.350 -0.000 0.000 0.273 313 E C -0.530 176.065 176.600 -0.007 0.000 0.935 313 E CA -0.829 55.551 56.400 -0.033 0.000 0.784 313 E CB 1.260 30.944 29.700 -0.027 0.000 1.301 313 E HN 0.415 nan 8.360 nan 0.000 0.454 314 E N 2.762 122.958 120.200 -0.007 0.000 2.351 314 E HA 0.118 4.468 4.350 -0.000 0.000 0.266 314 E C -1.932 174.695 176.600 0.045 0.000 1.031 314 E CA -1.251 55.149 56.400 -0.000 0.000 0.911 314 E CB 0.168 29.850 29.700 -0.030 0.000 0.986 314 E HN 0.078 nan 8.360 nan 0.000 0.446 315 P HA -0.059 nan 4.420 nan 0.000 0.271 315 P C 0.741 178.169 177.300 0.214 0.000 1.218 315 P CA -0.005 63.194 63.100 0.163 0.000 0.780 315 P CB 0.973 32.821 31.700 0.247 0.000 0.901 316 V N -0.512 119.503 119.914 0.168 0.000 3.406 316 V HA 0.090 4.210 4.120 -0.000 0.000 0.263 316 V C 0.602 176.836 176.094 0.232 0.000 1.172 316 V CA 0.886 63.287 62.300 0.169 0.000 1.140 316 V CB -1.207 30.671 31.823 0.091 0.000 0.784 316 V HN 0.648 nan 8.190 nan 0.000 0.467 317 K N -0.219 120.311 120.400 0.216 0.000 2.533 317 K HA 0.548 4.868 4.320 -0.000 0.000 0.272 317 K C -0.953 175.505 176.600 -0.236 0.000 0.985 317 K CA -1.129 55.181 56.287 0.038 0.000 0.876 317 K CB 1.779 34.264 32.500 -0.025 0.000 1.452 317 K HN 0.077 nan 8.250 nan 0.000 0.439 318 R N 0.815 120.888 120.500 -0.711 0.000 2.784 318 R HA 0.056 4.396 4.340 -0.000 0.000 0.266 318 R C -0.034 176.011 176.300 -0.424 0.000 1.044 318 R CA -0.019 55.508 56.100 -0.956 0.000 1.151 318 R CB 0.232 30.023 30.300 -0.848 0.000 1.037 318 R HN 0.541 nan 8.270 nan 0.000 0.478 319 D N 0.000 120.193 120.400 -0.346 0.000 6.856 319 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 319 D CA 0.000 53.897 54.000 -0.172 0.000 0.868 319 D CB 0.000 40.736 40.800 -0.106 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683