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_B 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 0.000 176.455 176.600 -0.242 0.000 1.382 55 E CA 0.000 56.337 56.400 -0.106 0.000 0.976 55 E CB 0.000 29.644 29.700 -0.093 0.000 0.812 56 W N 2.110 123.425 121.300 0.025 0.000 3.032 56 W HA 0.620 5.280 4.660 -0.000 0.000 0.335 56 W C -0.335 176.195 176.519 0.018 0.000 1.154 56 W CA -0.551 56.806 57.345 0.021 0.000 1.204 56 W CB 1.972 31.448 29.460 0.026 0.000 1.416 56 W HN -0.022 nan 8.180 nan 0.000 0.521 57 S N 0.552 116.401 115.700 0.249 0.000 2.595 57 S HA 0.863 5.333 4.470 -0.000 0.000 0.281 57 S C -0.952 173.720 174.600 0.120 0.000 1.117 57 S CA -0.873 57.415 58.200 0.147 0.000 0.873 57 S CB 1.996 65.248 63.200 0.086 0.000 1.108 57 S HN 0.243 nan 8.310 nan 0.000 0.477 58 S N 0.487 116.233 115.700 0.077 0.000 2.607 58 S HA 0.862 5.332 4.470 -0.000 0.000 0.303 58 S C -0.863 173.761 174.600 0.039 0.000 1.086 58 S CA -0.567 57.662 58.200 0.048 0.000 0.995 58 S CB 1.749 64.966 63.200 0.027 0.000 1.084 58 S HN 0.835 nan 8.310 nan 0.000 0.507 59 T N 1.890 116.461 114.554 0.027 0.000 2.886 59 T HA 0.730 5.080 4.350 -0.000 0.000 0.292 59 T C -0.810 173.909 174.700 0.031 0.000 1.012 59 T CA -0.449 61.671 62.100 0.033 0.000 0.982 59 T CB 1.595 70.479 68.868 0.027 0.000 1.018 59 T HN 0.699 nan 8.240 nan 0.000 0.451 60 A N 3.075 125.941 122.820 0.077 0.000 2.356 60 A HA 0.934 5.254 4.320 -0.000 0.000 0.323 60 A C -0.903 176.789 177.584 0.180 0.000 1.119 60 A CA -0.770 51.341 52.037 0.124 0.000 0.790 60 A CB 0.856 19.995 19.000 0.233 0.000 1.273 60 A HN 0.837 nan 8.150 nan 0.000 0.452 61 I N 1.630 122.334 120.570 0.224 0.000 2.498 61 I HA 0.483 4.653 4.170 -0.000 0.000 0.290 61 I C 0.208 176.532 176.117 0.346 0.000 1.032 61 I CA -0.377 61.062 61.300 0.232 0.000 1.073 61 I CB 2.536 40.623 38.000 0.146 0.000 1.251 61 I HN 0.856 nan 8.210 nan 0.000 0.426 62 T N 0.688 115.473 114.554 0.386 0.000 2.907 62 T HA 0.744 5.093 4.350 -0.000 0.000 0.290 62 T C -1.010 173.915 174.700 0.376 0.000 1.066 62 T CA -0.619 61.741 62.100 0.434 0.000 1.012 62 T CB 2.867 72.088 68.868 0.589 0.000 1.184 62 T HN 0.563 nan 8.240 nan 0.000 0.522 63 D N -1.379 119.111 120.400 0.150 0.000 2.677 63 D HA 0.350 4.990 4.640 -0.000 0.000 0.298 63 D C -0.888 174.905 176.300 -0.845 0.000 1.250 63 D CA -0.847 52.960 54.000 -0.322 0.000 0.888 63 D CB 1.569 42.305 40.800 -0.105 0.000 1.397 63 D HN 0.670 nan 8.370 nan 0.000 0.461 64 R N 0.838 120.709 120.500 -1.049 0.000 2.698 64 R HA 0.279 4.619 4.340 -0.000 0.000 0.266 64 R C -1.763 174.373 176.300 -0.274 0.000 1.026 64 R CA -0.713 54.999 56.100 -0.647 0.000 1.102 64 R CB -0.021 30.068 30.300 -0.352 0.000 0.978 64 R HN 0.333 nan 8.270 nan 0.000 0.436 65 P HA 0.023 nan 4.420 nan 0.000 0.276 65 P C -0.454 176.783 177.300 -0.106 0.000 1.244 65 P CA -0.426 62.587 63.100 -0.145 0.000 0.801 65 P CB 0.809 32.447 31.700 -0.102 0.000 1.006 66 T N -2.112 112.370 114.554 -0.120 0.000 2.788 66 T HA 0.125 4.475 4.350 -0.000 0.000 0.287 66 T C 1.588 176.209 174.700 -0.132 0.000 1.007 66 T CA -0.662 61.368 62.100 -0.117 0.000 1.005 66 T CB -0.181 68.618 68.868 -0.114 0.000 1.012 66 T HN 0.108 nan 8.240 nan 0.000 0.530 67 V N 1.226 121.016 119.914 -0.206 0.000 2.332 67 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 67 V C 1.788 177.731 176.094 -0.252 0.000 1.055 67 V CA 1.427 63.504 62.300 -0.371 0.000 1.038 67 V CB -1.164 30.313 31.823 -0.577 0.000 0.651 67 V HN 0.796 nan 8.190 nan 0.000 0.450 71 G N 1.341 110.126 108.800 -0.024 0.000 2.627 71 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.312 71 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.312 71 G C 0.992 175.875 174.900 -0.027 0.000 1.299 71 G CA 0.687 45.776 45.100 -0.018 0.000 0.989 71 G HN 0.465 nan 8.290 nan 0.000 0.547 72 G N -1.187 107.592 108.800 -0.035 0.000 2.485 72 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.221 72 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.221 72 G C 1.544 176.398 174.900 -0.076 0.000 1.115 72 G CA 1.874 46.948 45.100 -0.044 0.000 0.751 72 G HN 0.944 nan 8.290 nan 0.000 0.567 73 Y N 0.005 120.119 120.300 -0.311 0.000 2.274 73 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 73 Y C 2.314 178.098 175.900 -0.193 0.000 1.145 73 Y CA 1.497 59.358 58.100 -0.398 0.000 1.203 73 Y CB -0.284 37.541 38.460 -1.059 0.000 0.984 73 Y HN 0.303 nan 8.280 nan 0.000 0.533 74 Y N 0.416 120.559 120.300 -0.262 0.000 2.184 74 Y HA -0.137 4.413 4.550 -0.000 0.000 0.290 74 Y C 2.661 178.443 175.900 -0.196 0.000 1.129 74 Y CA 1.900 59.864 58.100 -0.227 0.000 1.144 74 Y CB -0.669 37.735 38.460 -0.093 0.000 0.995 74 Y HN 0.179 nan 8.280 nan 0.000 0.513 75 S N -0.647 114.975 115.700 -0.131 0.000 2.527 75 S HA -0.076 4.394 4.470 -0.000 0.000 0.222 75 S C 1.471 176.011 174.600 -0.101 0.000 0.985 75 S CA 0.706 58.819 58.200 -0.144 0.000 0.921 75 S CB -0.286 62.929 63.200 0.024 0.000 0.772 75 S HN 0.674 nan 8.310 nan 0.000 0.529 76 Q N 0.467 120.196 119.800 -0.118 0.000 2.204 76 Q HA 0.064 4.404 4.340 -0.000 0.000 0.198 76 Q C 2.157 178.167 176.000 0.017 0.000 0.946 76 Q CA 0.996 56.832 55.803 0.054 0.000 0.859 76 Q CB -0.244 28.526 28.738 0.054 0.000 0.946 76 Q HN 0.533 nan 8.270 nan 0.000 0.474 77 Q N 0.860 120.485 119.800 -0.292 0.000 2.167 77 Q HA -0.148 4.191 4.340 -0.000 0.000 0.202 77 Q C 1.985 177.830 176.000 -0.257 0.000 0.970 77 Q CA 1.420 57.023 55.803 -0.332 0.000 0.855 77 Q CB 0.181 28.532 28.738 -0.646 0.000 0.911 77 Q HN 0.245 nan 8.270 nan 0.000 0.438 78 Q N -0.971 118.630 119.800 -0.332 0.000 2.123 78 Q HA -0.108 4.232 4.340 -0.000 0.000 0.199 78 Q C 1.895 177.817 176.000 -0.130 0.000 0.966 78 Q CA 1.023 56.659 55.803 -0.278 0.000 0.845 78 Q CB -0.317 28.181 28.738 -0.400 0.000 0.907 78 Q HN 0.458 nan 8.270 nan 0.000 0.439 79 F N 1.575 121.408 119.950 -0.194 0.000 2.069 79 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 79 F C 1.968 177.661 175.800 -0.178 0.000 1.113 79 F CA 1.248 59.157 58.000 -0.152 0.000 1.214 79 F CB -0.343 38.596 39.000 -0.102 0.000 0.978 79 F HN -0.049 nan 8.300 nan 0.000 0.474 80 L N -0.142 120.957 121.223 -0.206 0.000 2.131 80 L HA -0.181 4.158 4.340 -0.000 0.000 0.210 80 L C 2.679 179.380 176.870 -0.282 0.000 1.092 80 L CA 1.261 55.912 54.840 -0.316 0.000 0.759 80 L CB -0.611 41.379 42.059 -0.115 0.000 0.903 80 L HN 0.112 nan 8.230 nan 0.000 0.435 81 R N 0.350 120.723 120.500 -0.212 0.000 2.066 81 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 81 R C 1.394 177.581 176.300 -0.188 0.000 1.131 81 R CA 1.513 57.511 56.100 -0.170 0.000 0.955 81 R CB -0.294 29.922 30.300 -0.139 0.000 0.851 81 R HN 0.387 nan 8.270 nan 0.000 0.432 82 N N 0.234 118.803 118.700 -0.218 0.000 2.535 82 N HA 0.008 4.748 4.740 -0.000 0.000 0.203 82 N C 0.708 176.057 175.510 -0.268 0.000 1.301 82 N CA 0.276 53.204 53.050 -0.204 0.000 0.859 82 N CB 0.287 38.675 38.487 -0.165 0.000 1.055 82 N HN 0.182 nan 8.380 nan 0.000 0.457 83 L N -1.476 119.558 121.223 -0.315 0.000 2.766 83 L HA 0.124 4.464 4.340 -0.000 0.000 0.241 83 L C 1.578 178.317 176.870 -0.219 0.000 1.080 83 L CA 0.194 54.844 54.840 -0.316 0.000 0.909 83 L CB 0.178 41.958 42.059 -0.465 0.000 1.277 83 L HN 0.132 nan 8.230 nan 0.000 0.510 84 D N 0.088 120.373 120.400 -0.190 0.000 2.091 84 D HA -0.115 4.524 4.640 -0.000 0.000 0.199 84 D C 1.098 177.336 176.300 -0.103 0.000 0.980 84 D CA 0.832 54.752 54.000 -0.133 0.000 0.831 84 D CB 0.094 40.827 40.800 -0.112 0.000 0.987 84 D HN -0.025 nan 8.370 nan 0.000 0.460 96 S N 1.031 116.766 115.700 0.057 0.000 2.596 96 S HA 0.455 4.925 4.470 -0.000 0.000 0.260 96 S C 0.778 175.443 174.600 0.108 0.000 1.336 96 S CA -0.510 57.736 58.200 0.077 0.000 0.993 96 S CB 0.579 63.832 63.200 0.088 0.000 0.923 96 S HN 0.299 nan 8.310 nan 0.000 0.567 100 E N 1.986 122.296 120.200 0.183 0.000 2.097 100 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 100 E C 2.034 178.763 176.600 0.215 0.000 1.000 100 E CA 1.427 57.935 56.400 0.181 0.000 0.804 100 E CB -0.089 29.712 29.700 0.169 0.000 0.740 100 E HN 0.329 nan 8.360 nan 0.000 0.454 101 A N 0.936 123.912 122.820 0.259 0.000 1.877 101 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 101 A C 2.142 179.888 177.584 0.269 0.000 1.186 101 A CA 1.517 53.706 52.037 0.253 0.000 0.620 101 A CB -0.900 18.268 19.000 0.279 0.000 0.822 101 A HN 0.306 nan 8.150 nan 0.000 0.443 102 Y N 0.589 120.982 120.300 0.155 0.000 2.181 102 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 102 Y C 2.349 178.374 175.900 0.209 0.000 1.146 102 Y CA 2.091 60.309 58.100 0.197 0.000 1.164 102 Y CB -0.296 38.261 38.460 0.162 0.000 0.982 102 Y HN 0.333 nan 8.280 nan 0.000 0.515 103 K N -0.050 120.421 120.400 0.119 0.000 2.063 103 K HA -0.271 4.048 4.320 -0.000 0.000 0.208 103 K C 2.099 178.669 176.600 -0.050 0.000 1.048 103 K CA 1.813 58.103 56.287 0.005 0.000 0.928 103 K CB -0.161 32.384 32.500 0.075 0.000 0.713 103 K HN 0.270 nan 8.250 nan 0.000 0.442 104 E N 0.264 120.477 120.200 0.022 0.000 2.077 104 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 104 E C 1.686 178.237 176.600 -0.082 0.000 0.989 104 E CA 1.295 57.684 56.400 -0.018 0.000 0.800 104 E CB -0.400 29.346 29.700 0.078 0.000 0.746 104 E HN 0.341 nan 8.360 nan 0.000 0.452 105 F N 0.427 120.265 119.950 -0.186 0.000 2.095 105 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 105 F C 1.017 176.586 175.800 -0.384 0.000 1.104 105 F CA 0.785 58.633 58.000 -0.252 0.000 1.232 105 F CB -0.534 38.371 39.000 -0.159 0.000 0.987 105 F HN -0.126 nan 8.300 nan 0.000 0.475 109 L N 1.820 122.635 121.223 -0.681 0.000 2.083 109 L HA 0.071 4.411 4.340 -0.000 0.000 0.209 109 L C 2.051 178.715 176.870 -0.345 0.000 1.083 109 L CA 2.459 56.921 54.840 -0.630 0.000 0.752 109 L CB -0.423 41.018 42.059 -1.030 0.000 0.899 109 L HN 0.323 nan 8.230 nan 0.000 0.433 110 A N -2.188 120.319 122.820 -0.523 0.000 2.132 110 A HA 0.057 4.377 4.320 -0.000 0.000 0.213 110 A C 1.480 179.037 177.584 -0.045 0.000 1.154 110 A CA 0.608 52.483 52.037 -0.269 0.000 0.753 110 A CB -0.489 18.307 19.000 -0.340 0.000 0.826 110 A HN 0.358 nan 8.150 nan 0.000 0.469 111 S N -0.342 115.320 115.700 -0.063 0.000 2.525 111 S HA 0.008 4.478 4.470 -0.000 0.000 0.285 111 S C 0.896 175.585 174.600 0.147 0.000 1.283 111 S CA -0.435 57.791 58.200 0.043 0.000 1.072 111 S CB -0.020 63.175 63.200 -0.009 0.000 0.867 111 S HN 0.504 nan 8.310 nan 0.000 0.492 112 W N 5.010 126.323 121.300 0.021 0.000 2.335 112 W HA -0.177 4.482 4.660 -0.000 0.000 0.311 112 W C 0.929 177.489 176.519 0.068 0.000 1.213 112 W CA 2.090 59.462 57.345 0.046 0.000 1.274 112 W CB -0.702 28.777 29.460 0.033 0.000 1.148 112 W HN 0.787 nan 8.180 nan 0.000 0.498 113 D N -0.290 120.313 120.400 0.338 0.000 2.123 113 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 113 D C 2.157 178.554 176.300 0.162 0.000 0.992 113 D CA 2.505 56.641 54.000 0.228 0.000 0.833 113 D CB -0.809 40.092 40.800 0.168 0.000 0.954 113 D HN 0.103 nan 8.370 nan 0.000 0.455 114 T N 0.631 115.274 114.554 0.148 0.000 2.777 114 T HA -0.077 4.272 4.350 -0.000 0.000 0.266 114 T C 2.003 176.891 174.700 0.313 0.000 1.040 114 T CA 0.842 63.073 62.100 0.219 0.000 1.141 114 T CB 0.033 68.970 68.868 0.114 0.000 0.868 114 T HN 0.148 nan 8.240 nan 0.000 0.444 115 R N 0.624 121.218 120.500 0.156 0.000 2.073 115 R HA 0.022 4.362 4.340 -0.000 0.000 0.234 115 R C 2.706 179.035 176.300 0.047 0.000 1.134 115 R CA 1.163 57.268 56.100 0.007 0.000 0.952 115 R CB -0.238 29.950 30.300 -0.187 0.000 0.850 115 R HN 0.261 nan 8.270 nan 0.000 0.433 116 R N 1.461 121.938 120.500 -0.038 0.000 2.080 116 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 116 R C 1.812 178.141 176.300 0.048 0.000 1.137 116 R CA 1.890 57.982 56.100 -0.013 0.000 0.943 116 R CB -0.061 30.231 30.300 -0.013 0.000 0.846 116 R HN 0.291 nan 8.270 nan 0.000 0.431 117 E N -0.492 119.782 120.200 0.124 0.000 2.153 117 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 117 E C 1.714 178.320 176.600 0.011 0.000 0.988 117 E CA 1.241 57.736 56.400 0.157 0.000 0.811 117 E CB -0.221 29.659 29.700 0.300 0.000 0.746 117 E HN 0.324 nan 8.360 nan 0.000 0.466 118 F N 0.128 119.885 119.950 -0.321 0.000 2.075 118 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 118 F C 1.655 177.116 175.800 -0.565 0.000 1.113 118 F CA 1.617 59.068 58.000 -0.915 0.000 1.218 118 F CB -0.539 37.972 39.000 -0.815 0.000 0.984 118 F HN 0.026 nan 8.300 nan 0.000 0.472 119 W N 0.592 121.624 121.300 -0.447 0.000 2.358 119 W HA -0.154 4.506 4.660 -0.000 0.000 0.303 119 W C 2.349 178.599 176.519 -0.448 0.000 1.208 119 W CA 0.996 58.043 57.345 -0.496 0.000 1.274 119 W CB -0.664 28.574 29.460 -0.369 0.000 1.138 119 W HN 0.002 nan 8.180 nan 0.000 0.515 120 L N 0.406 121.520 121.223 -0.182 0.000 2.261 120 L HA -0.241 4.099 4.340 -0.000 0.000 0.216 120 L C 2.112 178.964 176.870 -0.031 0.000 1.114 120 L CA 1.350 56.120 54.840 -0.116 0.000 0.777 120 L CB -0.648 41.367 42.059 -0.074 0.000 0.910 120 L HN 0.158 nan 8.230 nan 0.000 0.440 121 Q N -2.198 117.513 119.800 -0.149 0.000 2.220 121 Q HA 0.142 4.482 4.340 -0.000 0.000 0.205 121 Q C 0.355 176.254 176.000 -0.169 0.000 0.865 121 Q CA 0.033 55.765 55.803 -0.117 0.000 0.960 121 Q CB 0.174 28.861 28.738 -0.085 0.000 1.097 121 Q HN -0.039 nan 8.270 nan 0.000 0.493 122 T N 0.757 115.207 114.554 -0.174 0.000 2.875 122 T HA 0.141 4.491 4.350 -0.000 0.000 0.284 122 T C 0.119 174.863 174.700 0.074 0.000 0.995 122 T CA -0.551 61.474 62.100 -0.124 0.000 1.060 122 T CB 1.145 69.879 68.868 -0.224 0.000 0.967 122 T HN 0.148 nan 8.240 nan 0.000 0.476 123 D N 1.476 121.915 120.400 0.066 0.000 2.144 123 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 123 D C 1.523 177.890 176.300 0.112 0.000 0.978 123 D CA 1.151 55.195 54.000 0.074 0.000 0.833 123 D CB -0.080 40.754 40.800 0.056 0.000 0.961 123 D HN 0.683 nan 8.370 nan 0.000 0.470 124 Y N 0.314 120.651 120.300 0.062 0.000 2.114 124 Y HA -0.368 4.182 4.550 -0.000 0.000 0.282 124 Y C 2.334 178.290 175.900 0.093 0.000 1.165 124 Y CA 1.896 60.056 58.100 0.099 0.000 1.148 124 Y CB -0.451 38.129 38.460 0.201 0.000 0.972 124 Y HN 0.015 nan 8.280 nan 0.000 0.504 125 Y N 0.792 121.215 120.300 0.206 0.000 2.130 125 Y HA -0.141 4.409 4.550 -0.000 0.000 0.287 125 Y C 2.333 178.210 175.900 -0.037 0.000 1.124 125 Y CA 2.103 60.236 58.100 0.055 0.000 1.118 125 Y CB -0.597 37.948 38.460 0.141 0.000 0.994 125 Y HN -0.012 nan 8.280 nan 0.000 0.497 126 K N 0.078 120.458 120.400 -0.033 0.000 2.127 126 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 126 K C 2.011 178.481 176.600 -0.218 0.000 1.047 126 K CA 2.092 58.298 56.287 -0.136 0.000 0.927 126 K CB -0.229 32.273 32.500 0.005 0.000 0.716 126 K HN 0.530 nan 8.250 nan 0.000 0.450 127 Q N -0.111 119.577 119.800 -0.187 0.000 2.472 127 Q HA 0.003 4.343 4.340 -0.000 0.000 0.208 127 Q C 0.408 176.261 176.000 -0.246 0.000 0.958 127 Q CA 0.473 56.167 55.803 -0.182 0.000 0.932 127 Q CB 0.350 29.000 28.738 -0.147 0.000 1.007 127 Q HN 0.198 nan 8.270 nan 0.000 0.508 131 G N 1.402 110.167 108.800 -0.059 0.000 2.157 131 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 131 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 131 G C 0.017 174.903 174.900 -0.022 0.000 0.979 131 G CA 0.442 45.521 45.100 -0.035 0.000 0.650 131 G HN 1.037 nan 8.290 nan 0.000 0.529 132 N N 0.725 119.410 118.700 -0.024 0.000 2.462 132 N HA 0.433 5.173 4.740 -0.000 0.000 0.242 132 N C 1.400 176.910 175.510 0.000 0.000 1.010 132 N CA 0.537 53.580 53.050 -0.012 0.000 0.939 132 N CB 1.246 39.724 38.487 -0.016 0.000 1.127 132 N HN 0.022 nan 8.380 nan 0.000 0.509 133 S N 3.127 118.833 115.700 0.009 0.000 2.389 133 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 133 S C 1.630 176.247 174.600 0.029 0.000 1.052 133 S CA 1.386 59.599 58.200 0.022 0.000 1.053 133 S CB 0.013 63.226 63.200 0.021 0.000 0.886 133 S HN 0.648 nan 8.310 nan 0.000 0.456 134 K N 0.522 120.934 120.400 0.020 0.000 2.137 134 K HA 0.168 4.488 4.320 -0.000 0.000 0.202 134 K C 2.130 178.742 176.600 0.021 0.000 1.052 134 K CA 1.073 57.373 56.287 0.022 0.000 0.961 134 K CB -0.493 32.017 32.500 0.015 0.000 0.741 134 K HN 0.324 nan 8.250 nan 0.000 0.452 135 A N 1.579 124.405 122.820 0.009 0.000 1.969 135 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 135 A C 1.586 179.176 177.584 0.009 0.000 1.169 135 A CA 1.668 53.705 52.037 0.001 0.000 0.635 135 A CB -0.304 18.686 19.000 -0.017 0.000 0.810 135 A HN 0.329 nan 8.150 nan 0.000 0.445 136 D N 0.208 120.619 120.400 0.020 0.000 2.149 136 D HA 0.002 4.642 4.640 -0.000 0.000 0.201 136 D C 2.205 178.589 176.300 0.140 0.000 0.972 136 D CA 1.394 55.428 54.000 0.057 0.000 0.835 136 D CB -0.400 40.423 40.800 0.039 0.000 0.966 136 D HN 0.414 nan 8.370 nan 0.000 0.476 137 A N 1.035 123.913 122.820 0.096 0.000 1.930 137 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 137 A C 2.287 179.915 177.584 0.075 0.000 1.175 137 A CA 1.975 54.066 52.037 0.090 0.000 0.627 137 A CB -0.565 18.478 19.000 0.071 0.000 0.815 137 A HN 0.227 nan 8.150 nan 0.000 0.443 138 A N -0.565 122.289 122.820 0.056 0.000 1.930 138 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 138 A C 2.101 179.700 177.584 0.025 0.000 1.175 138 A CA 1.554 53.615 52.037 0.040 0.000 0.627 138 A CB -0.566 18.448 19.000 0.025 0.000 0.815 138 A HN 0.630 nan 8.150 nan 0.000 0.443 139 L N -0.621 120.626 121.223 0.040 0.000 2.012 139 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 139 L C 2.237 179.130 176.870 0.038 0.000 1.073 139 L CA 2.024 56.886 54.840 0.036 0.000 0.748 139 L CB -0.580 41.509 42.059 0.050 0.000 0.891 139 L HN 0.342 nan 8.230 nan 0.000 0.431 140 L N -0.285 121.003 121.223 0.108 0.000 2.042 140 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 140 L C 2.086 178.849 176.870 -0.178 0.000 1.076 140 L CA 2.333 57.097 54.840 -0.126 0.000 0.749 140 L CB -1.033 40.940 42.059 -0.143 0.000 0.893 140 L HN 0.486 nan 8.230 nan 0.000 0.432 141 D N -1.000 119.366 120.400 -0.058 0.000 2.144 141 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 141 D C 1.185 177.430 176.300 -0.091 0.000 0.978 141 D CA 0.594 54.583 54.000 -0.019 0.000 0.833 141 D CB 0.133 40.999 40.800 0.110 0.000 0.961 141 D HN 0.527 nan 8.370 nan 0.000 0.470 145 N N 1.695 120.274 118.700 -0.202 0.000 2.512 145 N HA 0.022 4.762 4.740 -0.000 0.000 0.183 145 N C 0.831 176.321 175.510 -0.033 0.000 1.073 145 N CA 1.039 54.048 53.050 -0.069 0.000 0.911 145 N CB -0.304 38.183 38.487 -0.000 0.000 0.964 145 N HN 0.517 nan 8.380 nan 0.000 0.447 146 N N 0.014 118.688 118.700 -0.042 0.000 2.398 146 N HA 0.159 4.899 4.740 -0.000 0.000 0.188 146 N C -0.239 175.298 175.510 0.045 0.000 1.122 146 N CA 0.006 53.058 53.050 0.004 0.000 0.866 146 N CB 0.689 39.169 38.487 -0.010 0.000 0.970 146 N HN 0.091 nan 8.380 nan 0.000 0.462 147 I N 1.608 122.189 120.570 0.018 0.000 2.328 147 I HA 0.188 4.358 4.170 -0.000 0.000 0.287 147 I C -0.770 175.327 176.117 -0.033 0.000 1.012 147 I CA -0.464 60.792 61.300 -0.074 0.000 1.195 147 I CB 1.348 39.159 38.000 -0.316 0.000 1.350 147 I HN -0.118 nan 8.210 nan 0.000 0.464 148 Q N 5.706 125.513 119.800 0.012 0.000 2.333 148 Q HA 0.450 4.790 4.340 -0.000 0.000 0.268 148 Q C -1.068 174.995 176.000 0.105 0.000 1.007 148 Q CA -0.427 55.409 55.803 0.054 0.000 0.810 148 Q CB 2.587 31.342 28.738 0.029 0.000 1.264 148 Q HN 0.510 nan 8.270 nan 0.000 0.452 149 F N 3.639 123.584 119.950 -0.008 0.000 2.436 149 F HA 0.635 5.162 4.527 -0.000 0.000 0.340 149 F C -1.091 174.711 175.800 0.002 0.000 1.113 149 F CA -0.918 57.078 58.000 -0.006 0.000 1.022 149 F CB 0.713 39.701 39.000 -0.021 0.000 1.128 149 F HN 0.446 nan 8.300 nan 0.000 0.466 150 I N 7.742 127.776 120.570 -0.893 0.000 2.411 150 I HA 0.303 4.473 4.170 -0.000 0.000 0.284 150 I C -2.468 173.049 176.117 -1.000 0.000 1.012 150 I CA -2.196 58.693 61.300 -0.686 0.000 1.119 150 I CB 1.654 39.459 38.000 -0.326 0.000 1.261 150 I HN 0.406 nan 8.210 nan 0.000 0.448 151 P HA 0.053 nan 4.420 nan 0.000 0.267 151 P C 0.453 177.611 177.300 -0.235 0.000 1.205 151 P CA 0.062 62.966 63.100 -0.328 0.000 0.765 151 P CB 0.583 32.280 31.700 -0.004 0.000 0.828 152 G N 2.262 110.939 108.800 -0.206 0.000 2.664 152 G HA2 0.182 4.142 3.960 -0.000 0.000 0.242 152 G HA3 0.182 4.142 3.960 -0.000 0.000 0.242 152 G C -0.754 173.915 174.900 -0.384 0.000 1.225 152 G CA -0.101 44.722 45.100 -0.462 0.000 0.849 152 G HN 0.379 nan 8.290 nan 0.000 0.581 153 D N -0.848 119.289 120.400 -0.437 0.000 2.629 153 D HA 0.403 5.043 4.640 -0.000 0.000 0.250 153 D C -0.014 176.106 176.300 -0.300 0.000 1.126 153 D CA -0.457 53.418 54.000 -0.208 0.000 0.852 153 D CB 1.502 42.262 40.800 -0.068 0.000 1.335 153 D HN 0.177 nan 8.370 nan 0.000 0.518 154 F N 0.270 120.245 119.950 0.041 0.000 2.765 154 F HA 0.070 4.597 4.527 -0.000 0.000 0.302 154 F C 2.285 178.104 175.800 0.031 0.000 1.111 154 F CA 0.104 58.129 58.000 0.041 0.000 1.359 154 F CB 0.046 39.077 39.000 0.053 0.000 1.097 154 F HN 0.297 nan 8.300 nan 0.000 0.577 155 T N -0.206 114.429 114.554 0.135 0.000 2.759 155 T HA -0.158 4.191 4.350 -0.000 0.000 0.269 155 T C 1.769 176.496 174.700 0.045 0.000 1.042 155 T CA 1.379 63.527 62.100 0.081 0.000 1.140 155 T CB -0.152 68.751 68.868 0.058 0.000 0.864 155 T HN 0.221 nan 8.240 nan 0.000 0.455 156 R N 0.015 120.521 120.500 0.009 0.000 2.613 156 R HA 0.519 4.859 4.340 -0.000 0.000 0.361 156 R C 0.834 177.121 176.300 -0.021 0.000 1.072 156 R CA 0.275 56.369 56.100 -0.009 0.000 1.089 156 R CB 0.429 30.713 30.300 -0.027 0.000 1.343 156 R HN 0.251 nan 8.270 nan 0.000 0.571 157 A N 0.255 123.074 122.820 -0.003 0.000 2.798 157 A HA -0.158 4.162 4.320 -0.000 0.000 0.282 157 A C 0.225 177.767 177.584 -0.071 0.000 1.464 157 A CA 0.825 52.863 52.037 0.001 0.000 0.844 157 A CB -1.979 17.035 19.000 0.024 0.000 1.006 157 A HN 0.104 nan 8.150 nan 0.000 0.577 158 V N 0.816 120.624 119.914 -0.177 0.000 2.385 158 V HA 0.278 4.398 4.120 -0.000 0.000 0.269 158 V C 0.688 176.518 176.094 -0.439 0.000 1.043 158 V CA -0.146 62.016 62.300 -0.231 0.000 0.906 158 V CB 0.948 32.644 31.823 -0.211 0.000 0.995 158 V HN 0.583 nan 8.190 nan 0.000 0.467 159 N N 2.663 121.211 118.700 -0.254 0.000 2.413 159 N HA 0.270 5.010 4.740 -0.000 0.000 0.266 159 N C -0.409 175.023 175.510 -0.129 0.000 1.238 159 N CA -0.710 52.228 53.050 -0.186 0.000 0.972 159 N CB 0.510 39.036 38.487 0.064 0.000 1.210 159 N HN 0.583 nan 8.380 nan 0.000 0.547 160 D N 0.125 120.579 120.400 0.091 0.000 2.389 160 D HA 0.176 4.815 4.640 -0.000 0.000 0.247 160 D C -0.380 175.986 176.300 0.110 0.000 1.128 160 D CA 0.460 54.532 54.000 0.120 0.000 0.884 160 D CB 0.577 41.661 40.800 0.472 0.000 1.194 160 D HN 0.493 nan 8.370 nan 0.000 0.441 161 S N -0.047 115.613 115.700 -0.066 0.000 2.546 161 S HA 0.600 5.070 4.470 -0.000 0.000 0.274 161 S C -0.850 173.765 174.600 0.024 0.000 1.121 161 S CA -0.964 57.251 58.200 0.025 0.000 0.887 161 S CB 2.074 65.263 63.200 -0.017 0.000 1.094 161 S HN 0.241 nan 8.310 nan 0.000 0.474 162 V N 1.479 121.485 119.914 0.154 0.000 2.680 162 V HA 0.785 4.905 4.120 -0.000 0.000 0.309 162 V C -0.974 175.177 176.094 0.095 0.000 1.052 162 V CA -0.574 61.832 62.300 0.177 0.000 0.908 162 V CB 1.701 33.680 31.823 0.260 0.000 1.001 162 V HN 1.088 nan 8.190 nan 0.000 0.431 163 K N 5.232 125.668 120.400 0.059 0.000 2.375 163 K HA 0.704 5.023 4.320 -0.000 0.000 0.249 163 K C -2.037 174.575 176.600 0.020 0.000 0.942 163 K CA -0.829 55.480 56.287 0.037 0.000 0.806 163 K CB 2.176 34.691 32.500 0.024 0.000 1.227 163 K HN 0.737 nan 8.250 nan 0.000 0.430 164 L N 5.106 126.345 121.223 0.027 0.000 2.438 164 L HA 0.524 4.864 4.340 -0.000 0.000 0.270 164 L C -1.425 175.488 176.870 0.071 0.000 0.972 164 L CA -0.648 54.213 54.840 0.034 0.000 0.831 164 L CB 1.499 43.558 42.059 -0.001 0.000 1.273 164 L HN 0.642 nan 8.230 nan 0.000 0.405 165 I N 4.770 125.393 120.570 0.088 0.000 2.359 165 I HA 0.785 4.955 4.170 -0.000 0.000 0.294 165 I C 0.128 176.315 176.117 0.117 0.000 0.987 165 I CA -0.137 61.221 61.300 0.096 0.000 1.225 165 I CB 1.713 39.750 38.000 0.062 0.000 1.366 165 I HN 0.778 nan 8.210 nan 0.000 0.466 166 A N 4.577 127.489 122.820 0.152 0.000 2.529 166 A HA 0.509 4.828 4.320 -0.000 0.000 0.296 166 A C 0.052 177.810 177.584 0.291 0.000 1.205 166 A CA -0.515 51.629 52.037 0.177 0.000 0.671 166 A CB 1.111 20.130 19.000 0.032 0.000 1.301 166 A HN 0.690 nan 8.150 nan 0.000 0.450 167 E N -0.485 119.927 120.200 0.354 0.000 2.385 167 E HA 0.112 4.462 4.350 -0.000 0.000 0.194 167 E C 0.427 177.249 176.600 0.370 0.000 1.013 167 E CA 1.080 57.689 56.400 0.348 0.000 0.866 167 E CB 0.314 30.163 29.700 0.248 0.000 0.832 167 E HN 0.759 nan 8.360 nan 0.000 0.500 168 T N -4.355 110.290 114.554 0.152 0.000 2.887 168 T HA 0.616 4.965 4.350 -0.000 0.000 0.292 168 T C 0.842 175.225 174.700 -0.529 0.000 1.087 168 T CA -0.380 61.540 62.100 -0.300 0.000 1.009 168 T CB 1.712 70.467 68.868 -0.189 0.000 1.203 168 T HN -0.130 nan 8.240 nan 0.000 0.518 169 A N 0.636 122.832 122.820 -1.039 0.000 1.872 169 A HA 0.246 4.565 4.320 -0.000 0.000 0.214 169 A C -0.372 177.039 177.584 -0.288 0.000 1.187 169 A CA 1.032 52.656 52.037 -0.688 0.000 0.614 169 A CB -1.843 16.588 19.000 -0.949 0.000 0.826 169 A HN 0.710 nan 8.150 nan 0.000 0.442 170 P HA -0.098 nan 4.420 nan 0.000 0.217 170 P C 0.514 177.771 177.300 -0.072 0.000 1.151 170 P CA 1.186 64.210 63.100 -0.126 0.000 0.828 170 P CB -0.122 31.516 31.700 -0.103 0.000 0.788 171 D N -0.085 120.278 120.400 -0.061 0.000 2.123 171 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 171 D C 1.996 178.262 176.300 -0.056 0.000 0.992 171 D CA 1.660 55.640 54.000 -0.033 0.000 0.833 171 D CB -0.563 40.255 40.800 0.030 0.000 0.954 171 D HN 0.086 nan 8.370 nan 0.000 0.455 172 A N 1.028 123.832 122.820 -0.028 0.000 1.933 172 A HA -0.222 4.097 4.320 -0.000 0.000 0.218 172 A C 2.014 179.599 177.584 0.002 0.000 1.175 172 A CA 1.821 53.867 52.037 0.015 0.000 0.628 172 A CB -0.552 18.499 19.000 0.085 0.000 0.814 172 A HN 0.192 nan 8.150 nan 0.000 0.444 173 N N 0.421 119.112 118.700 -0.015 0.000 2.109 173 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 173 N C 1.498 177.005 175.510 -0.005 0.000 1.034 173 N CA 1.804 54.846 53.050 -0.014 0.000 0.846 173 N CB -0.408 38.062 38.487 -0.028 0.000 1.010 173 N HN 0.405 nan 8.380 nan 0.000 0.425 174 N N 0.486 119.183 118.700 -0.006 0.000 2.069 174 N HA -0.114 4.626 4.740 -0.000 0.000 0.191 174 N C 1.798 177.326 175.510 0.029 0.000 1.031 174 N CA 0.952 54.010 53.050 0.013 0.000 0.852 174 N CB -0.444 38.051 38.487 0.013 0.000 1.018 174 N HN 0.326 nan 8.380 nan 0.000 0.423 175 L N 0.222 121.449 121.223 0.007 0.000 2.093 175 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 175 L C 2.239 179.116 176.870 0.012 0.000 1.085 175 L CA 0.453 55.312 54.840 0.031 0.000 0.755 175 L CB -0.309 41.723 42.059 -0.045 0.000 0.904 175 L HN 0.112 nan 8.230 nan 0.000 0.435 176 L N -0.148 121.070 121.223 -0.008 0.000 2.109 176 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 176 L C 2.656 179.554 176.870 0.047 0.000 1.086 176 L CA 1.573 56.411 54.840 -0.003 0.000 0.760 176 L CB -0.491 41.578 42.059 0.016 0.000 0.910 176 L HN 0.065 nan 8.230 nan 0.000 0.437 177 R N -0.906 119.631 120.500 0.062 0.000 2.081 177 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 177 R C 2.277 178.639 176.300 0.103 0.000 1.131 177 R CA 1.879 58.047 56.100 0.113 0.000 0.960 177 R CB -0.370 29.985 30.300 0.092 0.000 0.856 177 R HN 0.512 nan 8.270 nan 0.000 0.436 178 Q N -0.938 118.918 119.800 0.092 0.000 2.119 178 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 178 Q C 1.681 177.724 176.000 0.071 0.000 0.972 178 Q CA 1.383 57.269 55.803 0.137 0.000 0.847 178 Q CB -0.086 28.784 28.738 0.218 0.000 0.903 178 Q HN 0.366 nan 8.270 nan 0.000 0.433 179 Y N 0.195 120.276 120.300 -0.366 0.000 2.220 179 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 179 Y C 1.966 177.670 175.900 -0.326 0.000 1.129 179 Y CA 0.893 58.477 58.100 -0.860 0.000 1.161 179 Y CB -0.214 37.495 38.460 -1.252 0.000 0.997 179 Y HN -0.160 nan 8.280 nan 0.000 0.522 180 V N 0.485 120.269 119.914 -0.216 0.000 2.295 180 V HA -0.346 3.774 4.120 -0.000 0.000 0.246 180 V C 2.676 178.666 176.094 -0.172 0.000 1.049 180 V CA 1.907 64.074 62.300 -0.222 0.000 1.024 180 V CB -1.508 30.260 31.823 -0.092 0.000 0.648 180 V HN 0.566 nan 8.190 nan 0.000 0.447 181 A N -0.654 122.147 122.820 -0.033 0.000 1.883 181 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 181 A C 2.118 179.714 177.584 0.019 0.000 1.186 181 A CA 2.172 54.236 52.037 0.045 0.000 0.624 181 A CB -0.803 18.256 19.000 0.098 0.000 0.822 181 A HN 0.511 nan 8.150 nan 0.000 0.444 182 F N 0.941 120.794 119.950 -0.161 0.000 2.065 182 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 182 F C 2.618 178.260 175.800 -0.263 0.000 1.112 182 F CA 1.527 59.429 58.000 -0.165 0.000 1.212 182 F CB -0.563 38.367 39.000 -0.118 0.000 0.975 182 F HN 0.259 nan 8.300 nan 0.000 0.476 183 A N -1.103 121.516 122.820 -0.335 0.000 1.908 183 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 183 A C 2.362 179.845 177.584 -0.168 0.000 1.181 183 A CA 2.162 53.950 52.037 -0.415 0.000 0.627 183 A CB -1.476 17.114 19.000 -0.684 0.000 0.818 183 A HN 0.475 nan 8.150 nan 0.000 0.445 184 S N -1.328 114.355 115.700 -0.028 0.000 2.368 184 S HA -0.207 4.262 4.470 -0.000 0.000 0.224 184 S C 2.236 176.741 174.600 -0.158 0.000 1.029 184 S CA 1.775 59.988 58.200 0.022 0.000 0.988 184 S CB -0.316 62.939 63.200 0.092 0.000 0.838 184 S HN 0.598 nan 8.310 nan 0.000 0.462 185 Q N 1.165 120.847 119.800 -0.196 0.000 2.084 185 Q HA 0.001 4.341 4.340 -0.000 0.000 0.202 185 Q C 2.160 177.989 176.000 -0.285 0.000 0.978 185 Q CA 1.710 57.364 55.803 -0.248 0.000 0.844 185 Q CB -0.303 28.311 28.738 -0.206 0.000 0.898 185 Q HN 0.539 nan 8.270 nan 0.000 0.426 186 R N -0.532 119.763 120.500 -0.342 0.000 2.081 186 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 186 R C 2.277 178.467 176.300 -0.183 0.000 1.131 186 R CA 1.248 57.167 56.100 -0.301 0.000 0.960 186 R CB -0.548 29.517 30.300 -0.392 0.000 0.856 186 R HN 0.346 nan 8.270 nan 0.000 0.436 187 A N 1.148 123.866 122.820 -0.170 0.000 1.877 187 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 187 A C 2.366 179.866 177.584 -0.139 0.000 1.186 187 A CA 1.729 53.709 52.037 -0.095 0.000 0.620 187 A CB -0.749 18.236 19.000 -0.025 0.000 0.822 187 A HN 0.402 nan 8.150 nan 0.000 0.443 188 A N -0.980 121.631 122.820 -0.348 0.000 1.930 188 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 188 A C 2.437 179.844 177.584 -0.296 0.000 1.175 188 A CA 1.982 53.632 52.037 -0.646 0.000 0.627 188 A CB -0.797 17.483 19.000 -1.200 0.000 0.815 188 A HN 0.430 nan 8.150 nan 0.000 0.443 189 S N -1.602 113.982 115.700 -0.194 0.000 2.368 189 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 189 S C 1.985 176.571 174.600 -0.023 0.000 1.030 189 S CA 1.151 59.296 58.200 -0.091 0.000 0.999 189 S CB -0.518 62.628 63.200 -0.091 0.000 0.844 189 S HN 0.791 nan 8.310 nan 0.000 0.459 190 H N 1.079 120.094 119.070 -0.090 0.000 2.299 190 H HA 0.037 4.593 4.556 -0.000 0.000 0.302 190 H C 2.064 177.397 175.328 0.009 0.000 1.078 190 H CA 1.415 57.438 56.048 -0.041 0.000 1.323 190 H CB -0.343 29.387 29.762 -0.054 0.000 1.381 190 H HN 0.295 nan 8.280 nan 0.000 0.498 191 L N 0.645 121.848 121.223 -0.033 0.000 2.079 191 L HA -0.215 4.124 4.340 -0.000 0.000 0.210 191 L C 2.406 179.326 176.870 0.083 0.000 1.081 191 L CA 1.453 56.291 54.840 -0.003 0.000 0.752 191 L CB -0.509 41.521 42.059 -0.050 0.000 0.896 191 L HN 0.371 nan 8.230 nan 0.000 0.433 192 N N -0.524 118.225 118.700 0.082 0.000 2.188 192 N HA -0.187 4.553 4.740 -0.000 0.000 0.184 192 N C 1.338 176.869 175.510 0.036 0.000 1.018 192 N CA 0.966 54.091 53.050 0.124 0.000 0.858 192 N CB 0.017 38.584 38.487 0.132 0.000 0.989 192 N HN 0.299 nan 8.380 nan 0.000 0.426 193 D N 1.099 121.471 120.400 -0.046 0.000 2.104 193 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 193 D C 1.812 178.072 176.300 -0.066 0.000 0.994 193 D CA 1.050 55.010 54.000 -0.067 0.000 0.830 193 D CB -0.209 40.526 40.800 -0.109 0.000 0.959 193 D HN 0.242 nan 8.370 nan 0.000 0.452 194 E N 0.168 120.285 120.200 -0.137 0.000 2.110 194 E HA -0.136 4.213 4.350 -0.000 0.000 0.193 194 E C 2.244 178.870 176.600 0.044 0.000 0.988 194 E CA 0.194 56.552 56.400 -0.071 0.000 0.804 194 E CB -0.327 29.306 29.700 -0.112 0.000 0.745 194 E HN 0.238 nan 8.360 nan 0.000 0.458 195 L N 1.693 122.977 121.223 0.102 0.000 2.027 195 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 195 L C 2.355 179.311 176.870 0.143 0.000 1.074 195 L CA 1.868 56.797 54.840 0.149 0.000 0.745 195 L CB -0.390 41.787 42.059 0.197 0.000 0.898 195 L HN -0.062 nan 8.230 nan 0.000 0.433 196 K N -0.788 119.660 120.400 0.081 0.000 2.032 196 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 196 K C 1.596 178.263 176.600 0.111 0.000 1.048 196 K CA 1.478 57.803 56.287 0.064 0.000 0.927 196 K CB -0.580 31.927 32.500 0.012 0.000 0.712 196 K HN 0.494 nan 8.250 nan 0.000 0.441 197 G N -1.204 107.643 108.800 0.079 0.000 3.262 197 G HA2 0.184 4.144 3.960 -0.000 0.000 0.228 197 G HA3 0.184 4.144 3.960 -0.000 0.000 0.228 197 G C 0.776 175.724 174.900 0.080 0.000 1.197 197 G CA 0.393 45.536 45.100 0.072 0.000 0.819 197 G HN 0.373 nan 8.290 nan 0.000 0.531 198 A N -0.530 122.359 122.820 0.116 0.000 2.026 198 A HA 0.248 4.568 4.320 -0.000 0.000 0.201 198 A C 1.803 179.467 177.584 0.133 0.000 1.318 198 A CA 0.196 52.289 52.037 0.095 0.000 0.857 198 A CB -0.484 18.562 19.000 0.076 0.000 0.939 198 A HN 0.401 nan 8.150 nan 0.000 0.476 199 W N 1.416 122.721 121.300 0.009 0.000 2.354 199 W HA -0.155 4.505 4.660 0.000 0.000 0.315 199 W C 2.231 178.760 176.519 0.016 0.000 1.206 199 W CA 2.195 59.554 57.345 0.024 0.000 1.290 199 W CB -0.420 29.057 29.460 0.027 0.000 1.152 199 W HN 0.385 nan 8.180 nan 0.000 0.489 200 A N 0.763 123.792 122.820 0.348 0.000 1.933 200 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 200 A C 2.168 179.809 177.584 0.094 0.000 1.175 200 A CA 2.745 54.907 52.037 0.207 0.000 0.628 200 A CB -1.267 17.821 19.000 0.146 0.000 0.814 200 A HN 0.283 nan 8.150 nan 0.000 0.444 201 A N -0.416 122.444 122.820 0.066 0.000 1.898 201 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 201 A C 2.195 179.768 177.584 -0.019 0.000 1.181 201 A CA 1.944 53.993 52.037 0.021 0.000 0.620 201 A CB -0.380 18.630 19.000 0.017 0.000 0.819 201 A HN 0.476 nan 8.150 nan 0.000 0.442 202 R N -0.549 119.918 120.500 -0.055 0.000 2.115 202 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 202 R C 2.017 178.239 176.300 -0.129 0.000 1.100 202 R CA 1.929 57.955 56.100 -0.124 0.000 0.980 202 R CB -0.864 29.311 30.300 -0.208 0.000 0.875 202 R HN 0.453 nan 8.270 nan 0.000 0.445 203 T N 0.573 115.065 114.554 -0.104 0.000 2.684 203 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 203 T C 1.711 176.393 174.700 -0.030 0.000 1.036 203 T CA 1.726 63.790 62.100 -0.060 0.000 1.148 203 T CB -0.177 68.711 68.868 0.034 0.000 0.863 203 T HN 0.149 nan 8.240 nan 0.000 0.436 204 I N 0.324 120.888 120.570 -0.011 0.000 2.252 204 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 204 I C 1.864 177.970 176.117 -0.018 0.000 1.102 204 I CA 0.879 62.176 61.300 -0.004 0.000 1.385 204 I CB -0.211 37.794 38.000 0.009 0.000 1.064 204 I HN 0.289 nan 8.210 nan 0.000 0.414 208 A N 1.752 124.569 122.820 -0.006 0.000 1.929 208 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 208 A C 1.990 179.582 177.584 0.014 0.000 1.176 208 A CA 1.753 53.793 52.037 0.006 0.000 0.628 208 A CB -0.370 18.631 19.000 0.002 0.000 0.816 208 A HN 0.367 nan 8.150 nan 0.000 0.444 209 Q N -0.236 119.566 119.800 0.003 0.000 2.084 209 Q HA -0.124 4.215 4.340 -0.000 0.000 0.202 209 Q C 1.912 177.938 176.000 0.043 0.000 0.978 209 Q CA 1.923 57.734 55.803 0.013 0.000 0.844 209 Q CB -0.177 28.555 28.738 -0.010 0.000 0.898 209 Q HN 0.381 nan 8.270 nan 0.000 0.426 210 V N 0.917 120.847 119.914 0.027 0.000 2.427 210 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 210 V C 2.258 178.435 176.094 0.138 0.000 1.051 210 V CA 1.984 64.322 62.300 0.062 0.000 1.048 210 V CB -0.413 31.378 31.823 -0.054 0.000 0.666 210 V HN 0.294 nan 8.190 nan 0.000 0.456 211 K N 0.065 120.513 120.400 0.081 0.000 2.057 211 K HA -0.107 4.212 4.320 -0.000 0.000 0.206 211 K C 2.336 178.989 176.600 0.087 0.000 1.050 211 K CA 1.275 57.610 56.287 0.080 0.000 0.935 211 K CB -0.177 32.351 32.500 0.047 0.000 0.715 211 K HN 0.280 nan 8.250 nan 0.000 0.439 212 R N 0.129 120.672 120.500 0.073 0.000 2.091 212 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 212 R C 2.467 178.823 176.300 0.092 0.000 1.136 212 R CA 1.864 58.003 56.100 0.066 0.000 0.959 212 R CB -0.183 30.146 30.300 0.048 0.000 0.856 212 R HN 0.356 nan 8.270 nan 0.000 0.437 213 Q N 0.272 120.156 119.800 0.139 0.000 2.084 213 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 213 Q C 1.894 178.015 176.000 0.202 0.000 0.978 213 Q CA 1.544 57.463 55.803 0.193 0.000 0.844 213 Q CB 0.022 28.952 28.738 0.320 0.000 0.898 213 Q HN 0.396 nan 8.270 nan 0.000 0.426 214 E N 0.146 120.485 120.200 0.233 0.000 2.118 214 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 214 E C 1.891 178.554 176.600 0.106 0.000 0.992 214 E CA 0.969 57.507 56.400 0.230 0.000 0.804 214 E CB 0.145 29.954 29.700 0.181 0.000 0.741 214 E HN 0.205 nan 8.360 nan 0.000 0.458 215 E N -0.102 120.145 120.200 0.078 0.000 2.158 215 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 215 E C 2.158 178.771 176.600 0.021 0.000 0.982 215 E CA 0.347 56.772 56.400 0.042 0.000 0.823 215 E CB 0.048 29.773 29.700 0.041 0.000 0.766 215 E HN 0.113 nan 8.360 nan 0.000 0.468 216 V N 1.441 121.369 119.914 0.023 0.000 2.307 216 V HA -0.227 3.892 4.120 -0.000 0.000 0.245 216 V C 2.427 178.497 176.094 -0.040 0.000 1.045 216 V CA 1.780 64.081 62.300 0.001 0.000 1.024 216 V CB -0.882 30.948 31.823 0.013 0.000 0.651 216 V HN 0.231 nan 8.190 nan 0.000 0.449 217 A N 1.036 123.802 122.820 -0.089 0.000 1.883 217 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 217 A C 2.244 179.722 177.584 -0.178 0.000 1.186 217 A CA 2.563 54.451 52.037 -0.249 0.000 0.624 217 A CB -0.544 18.087 19.000 -0.614 0.000 0.822 217 A HN 0.662 nan 8.150 nan 0.000 0.444 218 K N 0.056 120.390 120.400 -0.111 0.000 2.148 218 K HA 0.113 4.433 4.320 -0.000 0.000 0.204 218 K C 1.799 178.441 176.600 0.070 0.000 1.050 218 K CA 1.686 57.957 56.287 -0.027 0.000 0.942 218 K CB -0.445 32.043 32.500 -0.020 0.000 0.724 218 K HN 0.263 nan 8.250 nan 0.000 0.446 219 A N 0.857 123.691 122.820 0.024 0.000 2.014 219 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 219 A C 2.111 179.702 177.584 0.012 0.000 1.163 219 A CA 1.099 53.149 52.037 0.023 0.000 0.652 219 A CB -0.493 18.512 19.000 0.009 0.000 0.808 219 A HN 0.364 nan 8.150 nan 0.000 0.449 220 I N -1.949 118.621 120.570 -0.000 0.000 2.286 220 I HA -0.204 3.965 4.170 -0.000 0.000 0.245 220 I C 2.432 178.550 176.117 0.002 0.000 1.104 220 I CA 1.454 62.745 61.300 -0.015 0.000 1.397 220 I CB -0.411 37.565 38.000 -0.040 0.000 1.072 220 I HN 0.542 nan 8.210 nan 0.000 0.417 221 Y N 2.147 122.380 120.300 -0.111 0.000 2.145 221 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 221 Y C 2.139 177.997 175.900 -0.069 0.000 1.145 221 Y CA 1.801 59.839 58.100 -0.104 0.000 1.148 221 Y CB -0.245 38.135 38.460 -0.133 0.000 0.981 221 Y HN 0.159 nan 8.280 nan 0.000 0.507 222 D N 0.011 120.393 120.400 -0.031 0.000 2.117 222 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 222 D C 2.252 178.473 176.300 -0.133 0.000 0.982 222 D CA 1.300 55.235 54.000 -0.108 0.000 0.828 222 D CB -0.412 40.399 40.800 0.017 0.000 0.967 222 D HN 0.353 nan 8.370 nan 0.000 0.464 223 R N 0.619 121.069 120.500 -0.084 0.000 2.080 223 R HA -0.108 4.232 4.340 -0.000 0.000 0.236 223 R C 1.433 177.671 176.300 -0.103 0.000 1.137 223 R CA 0.838 56.893 56.100 -0.075 0.000 0.943 223 R CB 0.079 30.350 30.300 -0.049 0.000 0.846 223 R HN 0.041 nan 8.270 nan 0.000 0.431 227 S N 1.011 116.662 115.700 -0.081 0.000 2.419 227 S HA 0.051 4.521 4.470 -0.000 0.000 0.233 227 S C 1.983 176.547 174.600 -0.060 0.000 1.016 227 S CA 0.989 59.151 58.200 -0.063 0.000 0.974 227 S CB -0.430 62.735 63.200 -0.059 0.000 0.786 227 S HN 0.414 nan 8.310 nan 0.000 0.492 228 I N 1.101 121.627 120.570 -0.073 0.000 2.584 228 I HA -0.011 4.159 4.170 -0.000 0.000 0.255 228 I C 2.659 178.744 176.117 -0.052 0.000 1.145 228 I CA 0.818 62.080 61.300 -0.062 0.000 1.462 228 I CB -0.342 37.616 38.000 -0.071 0.000 1.102 228 I HN 0.341 nan 8.210 nan 0.000 0.433 229 E N 0.782 120.947 120.200 -0.058 0.000 2.097 229 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 229 E C 0.875 177.454 176.600 -0.035 0.000 1.000 229 E CA 1.063 57.436 56.400 -0.045 0.000 0.804 229 E CB 0.053 29.725 29.700 -0.047 0.000 0.740 229 E HN 0.557 nan 8.360 nan 0.000 0.454 267 A N 0.374 123.190 122.820 -0.007 0.000 1.968 267 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 267 A C 1.856 179.437 177.584 -0.006 0.000 1.169 267 A CA 1.106 53.141 52.037 -0.005 0.000 0.638 267 A CB -0.017 18.981 19.000 -0.003 0.000 0.812 267 A HN 0.211 nan 8.150 nan 0.000 0.446 268 R N -1.024 119.470 120.500 -0.011 0.000 2.193 268 R HA 0.135 4.475 4.340 -0.000 0.000 0.213 268 R C 1.776 178.064 176.300 -0.020 0.000 1.055 268 R CA 0.528 56.620 56.100 -0.014 0.000 0.995 268 R CB -0.804 29.484 30.300 -0.019 0.000 0.893 268 R HN 0.504 nan 8.270 nan 0.000 0.459 269 L N 0.845 122.054 121.223 -0.023 0.000 1.961 269 L HA -0.108 4.231 4.340 -0.000 0.000 0.209 269 L C 1.619 178.482 176.870 -0.011 0.000 1.075 269 L CA 1.902 56.725 54.840 -0.029 0.000 0.749 269 L CB -0.615 41.427 42.059 -0.028 0.000 0.890 269 L HN 0.151 nan 8.230 nan 0.000 0.433 270 E N -0.452 119.747 120.200 -0.002 0.000 2.086 270 E HA -0.307 4.042 4.350 -0.000 0.000 0.200 270 E C 2.075 178.687 176.600 0.021 0.000 1.012 270 E CA 1.532 57.938 56.400 0.011 0.000 0.812 270 E CB -0.345 29.360 29.700 0.008 0.000 0.743 270 E HN 0.478 nan 8.360 nan 0.000 0.453 271 N N 0.885 119.594 118.700 0.016 0.000 2.021 271 N HA -0.216 4.524 4.740 -0.000 0.000 0.198 271 N C 1.865 177.400 175.510 0.041 0.000 1.041 271 N CA 1.364 54.427 53.050 0.022 0.000 0.862 271 N CB -0.378 38.117 38.487 0.013 0.000 1.048 271 N HN 0.131 nan 8.380 nan 0.000 0.427 272 L N 1.516 122.762 121.223 0.038 0.000 2.131 272 L HA -0.097 4.242 4.340 -0.000 0.000 0.210 272 L C 2.176 179.151 176.870 0.176 0.000 1.092 272 L CA 1.558 56.445 54.840 0.078 0.000 0.759 272 L CB -0.513 41.544 42.059 -0.004 0.000 0.903 272 L HN 0.286 nan 8.230 nan 0.000 0.435 273 Q N -0.973 118.894 119.800 0.113 0.000 2.369 273 Q HA -0.020 4.320 4.340 -0.000 0.000 0.206 273 Q C 1.904 177.978 176.000 0.124 0.000 0.963 273 Q CA 1.049 56.944 55.803 0.153 0.000 0.894 273 Q CB -0.102 28.681 28.738 0.075 0.000 0.965 273 Q HN 0.683 nan 8.270 nan 0.000 0.475 274 A N -0.377 122.493 122.820 0.083 0.000 2.197 274 A HA 0.113 4.433 4.320 -0.000 0.000 0.210 274 A C 1.887 179.496 177.584 0.041 0.000 1.180 274 A CA 0.108 52.176 52.037 0.052 0.000 0.846 274 A CB 0.439 19.461 19.000 0.037 0.000 0.884 274 A HN 0.144 nan 8.150 nan 0.000 0.487 275 V N -1.080 118.867 119.914 0.055 0.000 2.672 275 V HA 0.397 4.517 4.120 -0.000 0.000 0.242 275 V C 1.436 177.525 176.094 -0.009 0.000 1.059 275 V CA 1.351 63.672 62.300 0.034 0.000 1.081 275 V CB -0.334 31.515 31.823 0.044 0.000 0.752 275 V HN 1.066 nan 8.190 nan 0.000 0.472 276 G N 0.324 109.108 108.800 -0.028 0.000 2.660 276 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.247 276 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.247 276 G C -2.863 171.796 174.900 -0.401 0.000 1.328 276 G CA -0.646 44.244 45.100 -0.349 0.000 0.884 276 G HN 0.259 nan 8.290 nan 0.000 0.531 277 P HA 0.440 nan 4.420 nan 0.000 0.265 277 P C 0.026 176.933 177.300 -0.656 0.000 1.187 277 P CA 0.882 63.617 63.100 -0.608 0.000 0.766 277 P CB 0.690 31.915 31.700 -0.792 0.000 0.820 278 A N 3.760 126.275 122.820 -0.507 0.000 2.269 278 A HA 0.507 4.827 4.320 -0.000 0.000 0.302 278 A C -0.666 176.623 177.584 -0.491 0.000 1.266 278 A CA -0.353 51.471 52.037 -0.355 0.000 0.894 278 A CB -0.578 18.331 19.000 -0.151 0.000 1.147 278 A HN 0.402 nan 8.150 nan 0.000 0.537 279 F N 1.885 121.766 119.950 -0.114 0.000 2.421 279 F HA 0.385 4.912 4.527 -0.000 0.000 0.337 279 F C 0.634 176.429 175.800 -0.008 0.000 1.105 279 F CA -0.512 57.405 58.000 -0.139 0.000 1.049 279 F CB 1.710 40.546 39.000 -0.274 0.000 1.139 279 F HN 0.743 nan 8.300 nan 0.000 0.479 280 D N 1.561 122.093 120.400 0.219 0.000 2.466 280 D HA 0.152 4.791 4.640 -0.000 0.000 0.262 280 D C 0.956 177.373 176.300 0.195 0.000 1.177 280 D CA -0.607 53.489 54.000 0.160 0.000 1.035 280 D CB 0.564 41.427 40.800 0.105 0.000 1.105 280 D HN 0.401 nan 8.370 nan 0.000 0.551 281 L N -0.155 121.141 121.223 0.121 0.000 2.083 281 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 281 L C 1.568 178.486 176.870 0.080 0.000 1.083 281 L CA 1.805 56.699 54.840 0.091 0.000 0.752 281 L CB -0.787 41.305 42.059 0.054 0.000 0.899 281 L HN 0.522 nan 8.230 nan 0.000 0.433 282 D N -1.310 119.142 120.400 0.087 0.000 2.106 282 D HA -0.332 4.308 4.640 -0.000 0.000 0.191 282 D C 2.053 178.399 176.300 0.078 0.000 0.997 282 D CA 1.943 55.984 54.000 0.069 0.000 0.834 282 D CB -0.191 40.656 40.800 0.078 0.000 0.956 282 D HN 0.541 nan 8.370 nan 0.000 0.448 283 Y N 1.642 121.962 120.300 0.033 0.000 2.128 283 Y HA -0.203 4.347 4.550 -0.001 0.000 0.284 283 Y C 1.978 177.847 175.900 -0.052 0.000 1.154 283 Y CA 2.018 60.123 58.100 0.009 0.000 1.149 283 Y CB -0.247 38.264 38.460 0.084 0.000 0.976 283 Y HN -0.081 nan 8.280 nan 0.000 0.505 284 D N -0.262 120.123 120.400 -0.025 0.000 2.144 284 D HA -0.155 4.484 4.640 -0.000 0.000 0.200 284 D C 2.060 178.267 176.300 -0.155 0.000 0.978 284 D CA 1.310 55.240 54.000 -0.117 0.000 0.833 284 D CB -0.191 40.629 40.800 0.034 0.000 0.961 284 D HN 0.559 nan 8.370 nan 0.000 0.470 285 Q N 0.276 120.018 119.800 -0.095 0.000 2.046 285 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 285 Q C 1.884 177.807 176.000 -0.128 0.000 0.975 285 Q CA 0.849 56.599 55.803 -0.087 0.000 0.836 285 Q CB 0.075 28.784 28.738 -0.049 0.000 0.896 285 Q HN 0.182 nan 8.270 nan 0.000 0.428 286 N N 0.466 119.066 118.700 -0.165 0.000 2.166 286 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 286 N C 1.605 176.976 175.510 -0.232 0.000 1.019 286 N CA 1.070 54.011 53.050 -0.181 0.000 0.856 286 N CB -0.219 38.165 38.487 -0.172 0.000 0.993 286 N HN 0.156 nan 8.380 nan 0.000 0.426 287 R N 0.982 121.267 120.500 -0.359 0.000 2.073 287 R HA 0.042 4.381 4.340 -0.000 0.000 0.234 287 R C 0.945 177.124 176.300 -0.203 0.000 1.134 287 R CA 1.080 56.961 56.100 -0.366 0.000 0.952 287 R CB -0.285 29.678 30.300 -0.562 0.000 0.850 287 R HN 0.184 nan 8.270 nan 0.000 0.433 291 N N 0.009 118.692 118.700 -0.028 0.000 2.166 291 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 291 N C 1.513 177.036 175.510 0.023 0.000 1.019 291 N CA 2.121 55.166 53.050 -0.009 0.000 0.856 291 N CB 0.194 38.666 38.487 -0.025 0.000 0.993 291 N HN 0.499 nan 8.380 nan 0.000 0.426 292 T N -0.845 113.726 114.554 0.029 0.000 2.894 292 T HA 0.014 4.364 4.350 -0.000 0.000 0.258 292 T C 1.869 176.668 174.700 0.164 0.000 1.043 292 T CA 0.211 62.342 62.100 0.052 0.000 1.141 292 T CB -0.324 68.539 68.868 -0.008 0.000 0.873 292 T HN -0.080 nan 8.240 nan 0.000 0.449 293 L N 2.782 124.073 121.223 0.114 0.000 1.990 293 L HA -0.061 4.279 4.340 -0.000 0.000 0.213 293 L C 2.222 179.315 176.870 0.372 0.000 1.072 293 L CA 1.693 56.605 54.840 0.121 0.000 0.755 293 L CB -1.640 40.362 42.059 -0.096 0.000 0.889 293 L HN 0.406 nan 8.230 nan 0.000 0.432 294 N N -1.539 117.270 118.700 0.182 0.000 2.348 294 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 294 N C 1.746 177.339 175.510 0.138 0.000 1.019 294 N CA 0.776 53.915 53.050 0.148 0.000 0.880 294 N CB 0.022 38.549 38.487 0.067 0.000 0.965 294 N HN 0.162 nan 8.380 nan 0.000 0.437 295 V N 0.249 120.253 119.914 0.149 0.000 2.515 295 V HA -0.004 4.116 4.120 -0.000 0.000 0.250 295 V C 1.163 177.262 176.094 0.009 0.000 1.058 295 V CA 1.160 63.500 62.300 0.067 0.000 1.064 295 V CB -1.080 30.768 31.823 0.043 0.000 0.675 295 V HN 0.557 nan 8.190 nan 0.000 0.461 296 G N 0.542 109.389 108.800 0.077 0.000 2.712 296 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.686 296 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.686 296 G C -2.846 171.494 174.900 -0.933 0.000 1.321 296 G CA -0.532 44.357 45.100 -0.352 0.000 0.813 296 G HN 0.280 nan 8.290 nan 0.000 0.599 297 P HA 0.413 nan 4.420 nan 0.000 0.274 297 P C 0.446 177.398 177.300 -0.580 0.000 1.237 297 P CA 0.069 62.382 63.100 -1.312 0.000 0.793 297 P CB 0.634 31.655 31.700 -1.131 0.000 0.977 298 T N -0.529 113.785 114.554 -0.399 0.000 2.743 298 T HA 0.496 4.846 4.350 -0.000 0.000 0.293 298 T C 0.141 174.758 174.700 -0.139 0.000 0.945 298 T CA -0.675 61.296 62.100 -0.214 0.000 1.030 298 T CB -0.247 68.530 68.868 -0.152 0.000 0.912 298 T HN 0.190 nan 8.240 nan 0.000 0.483 299 L N 3.812 124.980 121.223 -0.092 0.000 2.335 299 L HA 0.390 4.730 4.340 -0.000 0.000 0.268 299 L C 0.239 177.123 176.870 0.023 0.000 1.037 299 L CA -0.679 54.148 54.840 -0.021 0.000 0.895 299 L CB 0.619 42.657 42.059 -0.035 0.000 1.266 299 L HN 0.735 nan 8.230 nan 0.000 0.439 300 D N 5.192 125.636 120.400 0.074 0.000 2.274 300 D HA 0.232 4.872 4.640 -0.000 0.000 0.239 300 D C -1.740 174.666 176.300 0.177 0.000 1.104 300 D CA -1.503 52.555 54.000 0.097 0.000 0.840 300 D CB 2.433 43.287 40.800 0.091 0.000 1.100 300 D HN 0.222 nan 8.370 nan 0.000 0.477 301 P HA 0.105 nan 4.420 nan 0.000 0.249 301 P C 0.774 178.045 177.300 -0.047 0.000 1.229 301 P CA 0.130 63.239 63.100 0.015 0.000 0.788 301 P CB 0.534 32.221 31.700 -0.021 0.000 1.072 302 R N -0.362 120.158 120.500 0.032 0.000 2.297 302 R HA 0.167 4.507 4.340 -0.000 0.000 0.197 302 R C 0.917 177.205 176.300 -0.020 0.000 0.943 302 R CA -0.088 56.006 56.100 -0.010 0.000 1.038 302 R CB -0.865 29.447 30.300 0.020 0.000 0.957 302 R HN 0.290 nan 8.270 nan 0.000 0.484 303 F N 0.129 120.041 119.950 -0.064 0.000 2.506 303 F HA 0.191 4.718 4.527 -0.000 0.000 0.351 303 F C 0.407 176.134 175.800 -0.122 0.000 1.136 303 F CA -0.979 56.972 58.000 -0.082 0.000 1.298 303 F CB 0.461 39.428 39.000 -0.055 0.000 1.145 303 F HN -0.158 nan 8.300 nan 0.000 0.593 304 Q N 1.079 120.855 119.800 -0.040 0.000 2.227 304 Q HA 0.285 4.625 4.340 -0.000 0.000 0.245 304 Q C -0.175 175.724 176.000 -0.169 0.000 0.926 304 Q CA -0.477 55.182 55.803 -0.240 0.000 0.895 304 Q CB 1.743 30.258 28.738 -0.373 0.000 1.230 304 Q HN 0.990 nan 8.270 nan 0.000 0.450 305 T N 2.359 116.754 114.554 -0.265 0.000 3.111 305 T HA 0.222 4.572 4.350 -0.000 0.000 0.284 305 T C -1.691 172.928 174.700 -0.135 0.000 0.983 305 T CA -0.107 61.928 62.100 -0.109 0.000 0.900 305 T CB 0.144 68.945 68.868 -0.111 0.000 1.132 305 T HN 0.565 nan 8.240 nan 0.000 0.531 306 Y N -0.153 119.887 120.300 -0.432 0.000 2.656 306 Y HA 0.740 5.290 4.550 -0.000 0.000 0.334 306 Y C -1.158 174.522 175.900 -0.367 0.000 1.179 306 Y CA -1.856 55.955 58.100 -0.482 0.000 1.050 306 Y CB 0.806 38.571 38.460 -1.157 0.000 1.308 306 Y HN 0.056 nan 8.280 nan 0.000 0.456 307 R N 0.226 120.592 120.500 -0.222 0.000 2.888 307 R HA 0.651 4.991 4.340 -0.000 0.000 0.266 307 R C -2.084 174.285 176.300 0.113 0.000 1.020 307 R CA -1.010 54.963 56.100 -0.212 0.000 0.963 307 R CB 1.593 31.801 30.300 -0.153 0.000 1.197 307 R HN 0.644 nan 8.270 nan 0.000 0.481 308 Y N 1.165 121.577 120.300 0.188 0.000 2.313 308 Y HA 0.298 4.848 4.550 -0.000 0.000 0.332 308 Y C 0.928 176.894 175.900 0.109 0.000 1.071 308 Y CA -0.869 57.348 58.100 0.195 0.000 1.169 308 Y CB 1.579 40.146 38.460 0.178 0.000 1.192 308 Y HN 0.505 nan 8.280 nan 0.000 0.487 309 L N 2.040 123.442 121.223 0.298 0.000 2.463 309 L HA 0.296 4.636 4.340 -0.000 0.000 0.219 309 L C 0.656 177.608 176.870 0.137 0.000 1.088 309 L CA 0.304 55.249 54.840 0.175 0.000 0.849 309 L CB 0.354 42.499 42.059 0.144 0.000 1.012 309 L HN 0.387 nan 8.230 nan 0.000 0.468 310 R N 0.360 120.952 120.500 0.153 0.000 2.518 310 R HA 0.330 4.670 4.340 -0.000 0.000 0.296 310 R C -1.102 175.116 176.300 -0.137 0.000 1.080 310 R CA -0.228 55.892 56.100 0.034 0.000 0.922 310 R CB 1.598 31.923 30.300 0.042 0.000 1.184 310 R HN -0.158 nan 8.270 nan 0.000 0.445 311 T N 5.811 120.168 114.554 -0.328 0.000 2.889 311 T HA 0.315 4.665 4.350 -0.000 0.000 0.291 311 T C -2.422 172.035 174.700 -0.406 0.000 0.995 311 T CA -1.250 60.388 62.100 -0.771 0.000 1.092 311 T CB 1.370 69.946 68.868 -0.486 0.000 0.954 311 T HN 0.403 nan 8.240 nan 0.000 0.506 312 P HA 0.313 nan 4.420 nan 0.000 0.272 312 P C -0.338 176.898 177.300 -0.107 0.000 1.223 312 P CA -0.298 62.707 63.100 -0.157 0.000 0.784 312 P CB 0.627 32.273 31.700 -0.090 0.000 0.923 313 E N 0.474 120.641 120.200 -0.056 0.000 2.429 313 E HA 0.209 4.559 4.350 -0.000 0.000 0.276 313 E C -0.582 176.009 176.600 -0.015 0.000 0.953 313 E CA -0.825 55.554 56.400 -0.036 0.000 0.787 313 E CB 1.293 30.975 29.700 -0.030 0.000 1.307 313 E HN 0.426 nan 8.360 nan 0.000 0.458 314 E N 2.989 123.176 120.200 -0.022 0.000 2.498 314 E HA 0.060 4.409 4.350 -0.000 0.000 0.252 314 E C -1.900 174.709 176.600 0.016 0.000 1.025 314 E CA -0.976 55.406 56.400 -0.030 0.000 0.938 314 E CB 0.092 29.756 29.700 -0.060 0.000 0.947 314 E HN 0.090 nan 8.360 nan 0.000 0.478 315 P HA -0.078 nan 4.420 nan 0.000 0.270 315 P C 0.691 178.105 177.300 0.190 0.000 1.223 315 P CA 0.130 63.327 63.100 0.161 0.000 0.785 315 P CB 0.820 32.703 31.700 0.305 0.000 0.923 316 V N -1.184 118.843 119.914 0.188 0.000 3.431 316 V HA 0.169 4.289 4.120 -0.000 0.000 0.253 316 V C 0.676 176.933 176.094 0.272 0.000 1.184 316 V CA 0.823 63.234 62.300 0.185 0.000 1.104 316 V CB -0.941 30.941 31.823 0.099 0.000 0.799 316 V HN 0.648 nan 8.190 nan 0.000 0.462 317 K N 0.324 120.870 120.400 0.244 0.000 2.435 317 K HA 0.600 4.919 4.320 -0.000 0.000 0.251 317 K C -0.418 176.113 176.600 -0.116 0.000 0.954 317 K CA -1.042 55.311 56.287 0.110 0.000 0.820 317 K CB 2.130 34.637 32.500 0.012 0.000 1.292 317 K HN 0.076 nan 8.250 nan 0.000 0.436 318 R N 0.999 121.113 120.500 -0.643 0.000 2.861 318 R HA 0.013 4.353 4.340 -0.000 0.000 0.268 318 R C -0.167 175.893 176.300 -0.399 0.000 1.027 318 R CA 0.200 55.740 56.100 -0.933 0.000 1.163 318 R CB 0.231 29.971 30.300 -0.935 0.000 1.060 318 R HN 0.650 nan 8.270 nan 0.000 0.483 319 D N 0.000 120.196 120.400 -0.340 0.000 6.856 319 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 319 D CA 0.000 53.898 54.000 -0.169 0.000 0.868 319 D CB 0.000 40.732 40.800 -0.114 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683