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_G 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 0.000 176.457 176.600 -0.239 0.000 1.382 55 E CA 0.000 56.347 56.400 -0.089 0.000 0.976 55 E CB 0.000 29.713 29.700 0.021 0.000 0.812 56 W N 3.448 124.761 121.300 0.023 0.000 2.471 56 W HA 0.682 5.341 4.660 -0.000 0.000 0.318 56 W C -0.285 176.244 176.519 0.017 0.000 1.034 56 W CA -0.410 56.947 57.345 0.020 0.000 1.224 56 W CB 2.058 31.534 29.460 0.027 0.000 1.335 56 W HN 0.160 nan 8.180 nan 0.000 0.452 57 S N 1.545 117.348 115.700 0.171 0.000 2.568 57 S HA 0.868 5.338 4.470 -0.000 0.000 0.293 57 S C -0.804 173.853 174.600 0.095 0.000 1.089 57 S CA -0.793 57.470 58.200 0.105 0.000 0.945 57 S CB 2.206 65.433 63.200 0.045 0.000 1.077 57 S HN 0.247 nan 8.310 nan 0.000 0.485 58 S N 0.136 115.878 115.700 0.070 0.000 2.599 58 S HA 0.866 5.336 4.470 -0.000 0.000 0.294 58 S C -1.203 173.420 174.600 0.039 0.000 1.094 58 S CA -0.481 57.750 58.200 0.052 0.000 0.931 58 S CB 1.839 65.067 63.200 0.047 0.000 1.093 58 S HN 0.887 nan 8.310 nan 0.000 0.488 59 T N 1.983 116.555 114.554 0.031 0.000 2.916 59 T HA 0.765 5.115 4.350 -0.000 0.000 0.298 59 T C -1.000 173.727 174.700 0.044 0.000 1.031 59 T CA -0.468 61.655 62.100 0.038 0.000 0.993 59 T CB 1.605 70.490 68.868 0.027 0.000 1.045 59 T HN 0.752 nan 8.240 nan 0.000 0.454 60 A N 2.775 125.652 122.820 0.095 0.000 2.380 60 A HA 0.953 5.273 4.320 -0.000 0.000 0.315 60 A C -1.089 176.613 177.584 0.197 0.000 1.101 60 A CA -0.784 51.349 52.037 0.160 0.000 0.771 60 A CB 0.963 20.140 19.000 0.295 0.000 1.287 60 A HN 0.830 nan 8.150 nan 0.000 0.436 61 I N 1.521 122.239 120.570 0.247 0.000 2.499 61 I HA 0.476 4.646 4.170 -0.000 0.000 0.288 61 I C 0.090 176.405 176.117 0.329 0.000 1.048 61 I CA -0.403 61.040 61.300 0.238 0.000 1.062 61 I CB 2.631 40.724 38.000 0.155 0.000 1.238 61 I HN 0.838 nan 8.210 nan 0.000 0.426 62 T N 0.537 115.306 114.554 0.358 0.000 2.926 62 T HA 0.750 5.100 4.350 -0.000 0.000 0.289 62 T C -1.033 173.852 174.700 0.309 0.000 1.054 62 T CA -0.623 61.706 62.100 0.382 0.000 1.015 62 T CB 2.872 72.050 68.868 0.516 0.000 1.167 62 T HN 0.521 nan 8.240 nan 0.000 0.526 63 D N -1.049 119.393 120.400 0.070 0.000 2.643 63 D HA 0.315 4.955 4.640 -0.000 0.000 0.283 63 D C -0.660 175.151 176.300 -0.815 0.000 1.242 63 D CA -0.861 52.914 54.000 -0.375 0.000 0.863 63 D CB 1.654 42.370 40.800 -0.140 0.000 1.382 63 D HN 0.814 nan 8.370 nan 0.000 0.444 64 R N 0.703 120.535 120.500 -1.114 0.000 2.697 64 R HA 0.260 4.599 4.340 -0.000 0.000 0.265 64 R C -2.046 174.079 176.300 -0.291 0.000 1.009 64 R CA -0.826 54.881 56.100 -0.656 0.000 1.099 64 R CB -0.656 29.417 30.300 -0.379 0.000 0.965 64 R HN 0.262 nan 8.270 nan 0.000 0.428 65 P HA 0.059 nan 4.420 nan 0.000 0.276 65 P C -0.394 176.832 177.300 -0.124 0.000 1.261 65 P CA -0.392 62.610 63.100 -0.164 0.000 0.800 65 P CB 0.884 32.509 31.700 -0.125 0.000 1.066 66 T N -2.874 111.601 114.554 -0.130 0.000 2.923 66 T HA 0.264 4.614 4.350 -0.000 0.000 0.281 66 T C 1.553 176.161 174.700 -0.153 0.000 0.995 66 T CA -0.755 61.269 62.100 -0.127 0.000 0.985 66 T CB -0.065 68.732 68.868 -0.120 0.000 1.114 66 T HN 0.081 nan 8.240 nan 0.000 0.548 67 V N 1.460 121.243 119.914 -0.219 0.000 2.252 67 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 67 V C 1.771 177.682 176.094 -0.304 0.000 1.056 67 V CA 1.808 63.870 62.300 -0.396 0.000 1.022 67 V CB -1.441 30.067 31.823 -0.524 0.000 0.641 67 V HN 0.967 nan 8.190 nan 0.000 0.445 71 G N 1.375 110.166 108.800 -0.016 0.000 2.611 71 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.301 71 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.301 71 G C 0.819 175.713 174.900 -0.010 0.000 1.233 71 G CA 0.447 45.549 45.100 0.002 0.000 0.993 71 G HN 0.533 nan 8.290 nan 0.000 0.553 72 G N -0.785 108.010 108.800 -0.010 0.000 3.088 72 G HA2 0.319 4.279 3.960 -0.000 0.000 0.212 72 G HA3 0.319 4.279 3.960 -0.000 0.000 0.212 72 G C 1.129 176.003 174.900 -0.043 0.000 1.173 72 G CA 1.398 46.490 45.100 -0.012 0.000 0.779 72 G HN 0.868 nan 8.290 nan 0.000 0.540 73 Y N -0.283 119.850 120.300 -0.279 0.000 2.365 73 Y HA 0.067 4.618 4.550 0.001 0.000 0.293 73 Y C 2.106 177.901 175.900 -0.175 0.000 1.119 73 Y CA 0.630 58.516 58.100 -0.356 0.000 1.203 73 Y CB -0.086 37.796 38.460 -0.964 0.000 1.026 73 Y HN 0.212 nan 8.280 nan 0.000 0.549 74 Y N 0.998 121.136 120.300 -0.269 0.000 2.133 74 Y HA -0.170 4.378 4.550 -0.003 0.000 0.287 74 Y C 2.806 178.586 175.900 -0.200 0.000 1.134 74 Y CA 2.128 60.085 58.100 -0.237 0.000 1.133 74 Y CB -0.816 37.585 38.460 -0.098 0.000 0.987 74 Y HN 0.225 nan 8.280 nan 0.000 0.502 75 S N -0.165 115.486 115.700 -0.081 0.000 2.383 75 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 75 S C 1.786 176.306 174.600 -0.133 0.000 1.030 75 S CA 1.338 59.465 58.200 -0.121 0.000 1.002 75 S CB -0.535 62.668 63.200 0.005 0.000 0.829 75 S HN 0.547 nan 8.310 nan 0.000 0.467 76 Q N 0.898 120.610 119.800 -0.147 0.000 2.079 76 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 76 Q C 2.335 178.308 176.000 -0.045 0.000 0.974 76 Q CA 1.782 57.565 55.803 -0.033 0.000 0.840 76 Q CB -0.665 28.025 28.738 -0.080 0.000 0.898 76 Q HN 0.711 nan 8.270 nan 0.000 0.430 77 Q N 0.527 120.114 119.800 -0.354 0.000 2.123 77 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 77 Q C 1.975 177.826 176.000 -0.250 0.000 0.966 77 Q CA 1.241 56.838 55.803 -0.343 0.000 0.845 77 Q CB 0.050 28.435 28.738 -0.588 0.000 0.907 77 Q HN 0.237 nan 8.270 nan 0.000 0.439 78 Q N -0.816 118.772 119.800 -0.353 0.000 2.124 78 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 78 Q C 1.907 177.825 176.000 -0.136 0.000 0.977 78 Q CA 1.257 56.882 55.803 -0.297 0.000 0.850 78 Q CB -0.348 28.125 28.738 -0.441 0.000 0.901 78 Q HN 0.465 nan 8.270 nan 0.000 0.429 79 F N 0.995 120.828 119.950 -0.195 0.000 2.134 79 F HA -0.160 4.365 4.527 -0.004 0.000 0.299 79 F C 1.946 177.640 175.800 -0.177 0.000 1.097 79 F CA 1.080 58.992 58.000 -0.148 0.000 1.264 79 F CB -0.174 38.777 39.000 -0.082 0.000 1.001 79 F HN -0.040 nan 8.300 nan 0.000 0.479 80 L N -0.214 120.905 121.223 -0.174 0.000 2.156 80 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 80 L C 2.598 179.313 176.870 -0.259 0.000 1.095 80 L CA 0.962 55.635 54.840 -0.279 0.000 0.770 80 L CB -0.535 41.472 42.059 -0.086 0.000 0.914 80 L HN 0.096 nan 8.230 nan 0.000 0.439 81 R N 0.282 120.663 120.500 -0.198 0.000 2.115 81 R HA -0.098 4.242 4.340 -0.000 0.000 0.226 81 R C 1.349 177.536 176.300 -0.188 0.000 1.100 81 R CA 1.164 57.166 56.100 -0.163 0.000 0.980 81 R CB -0.248 29.972 30.300 -0.133 0.000 0.875 81 R HN 0.502 nan 8.270 nan 0.000 0.445 82 N N 0.233 118.788 118.700 -0.242 0.000 2.501 82 N HA 0.009 4.749 4.740 -0.000 0.000 0.195 82 N C 1.103 176.434 175.510 -0.299 0.000 1.213 82 N CA 0.005 52.911 53.050 -0.239 0.000 0.864 82 N CB 0.294 38.648 38.487 -0.221 0.000 0.999 82 N HN 0.160 nan 8.380 nan 0.000 0.454 83 L N 0.057 121.080 121.223 -0.333 0.000 2.347 83 L HA 0.051 4.391 4.340 -0.000 0.000 0.196 83 L C 0.149 176.897 176.870 -0.204 0.000 1.072 83 L CA 0.332 54.983 54.840 -0.315 0.000 0.817 83 L CB 0.021 41.832 42.059 -0.413 0.000 1.029 83 L HN 0.186 nan 8.230 nan 0.000 0.478 84 D N 1.569 121.865 120.400 -0.173 0.000 2.545 84 D HA 0.252 4.892 4.640 -0.000 0.000 0.227 84 D C -0.104 176.136 176.300 -0.099 0.000 1.150 84 D CA 0.480 54.409 54.000 -0.119 0.000 1.046 84 D CB 0.924 41.667 40.800 -0.095 0.000 1.098 84 D HN -0.051 nan 8.370 nan 0.000 0.502 96 S N 0.600 116.334 115.700 0.055 0.000 2.603 96 S HA 0.501 4.970 4.470 -0.000 0.000 0.268 96 S C 0.788 175.454 174.600 0.110 0.000 1.317 96 S CA -0.505 57.740 58.200 0.076 0.000 1.012 96 S CB 0.542 63.785 63.200 0.071 0.000 0.926 96 S HN 0.302 nan 8.310 nan 0.000 0.539 100 E N 1.967 122.261 120.200 0.157 0.000 2.085 100 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 100 E C 2.027 178.739 176.600 0.186 0.000 0.994 100 E CA 1.379 57.876 56.400 0.161 0.000 0.801 100 E CB -0.050 29.750 29.700 0.167 0.000 0.743 100 E HN 0.313 nan 8.360 nan 0.000 0.453 101 A N 0.980 123.932 122.820 0.220 0.000 1.877 101 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 101 A C 2.141 179.873 177.584 0.247 0.000 1.186 101 A CA 1.464 53.633 52.037 0.220 0.000 0.620 101 A CB -0.892 18.248 19.000 0.232 0.000 0.822 101 A HN 0.305 nan 8.150 nan 0.000 0.443 102 Y N 0.689 121.066 120.300 0.128 0.000 2.224 102 Y HA -0.192 4.358 4.550 -0.000 0.000 0.289 102 Y C 2.331 178.340 175.900 0.182 0.000 1.146 102 Y CA 2.078 60.279 58.100 0.168 0.000 1.182 102 Y CB -0.295 38.234 38.460 0.115 0.000 0.983 102 Y HN 0.374 nan 8.280 nan 0.000 0.524 103 K N -0.003 120.463 120.400 0.111 0.000 2.057 103 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 103 K C 2.113 178.663 176.600 -0.083 0.000 1.049 103 K CA 1.795 58.074 56.287 -0.014 0.000 0.931 103 K CB -0.219 32.313 32.500 0.052 0.000 0.714 103 K HN 0.200 nan 8.250 nan 0.000 0.440 104 E N 0.171 120.361 120.200 -0.016 0.000 2.153 104 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 104 E C 1.621 178.138 176.600 -0.137 0.000 0.988 104 E CA 1.178 57.526 56.400 -0.087 0.000 0.811 104 E CB -0.354 29.340 29.700 -0.010 0.000 0.746 104 E HN 0.393 nan 8.360 nan 0.000 0.466 105 F N 0.327 120.151 119.950 -0.210 0.000 2.084 105 F HA -0.028 4.500 4.527 0.001 0.000 0.296 105 F C 0.977 176.548 175.800 -0.381 0.000 1.111 105 F CA 0.711 58.560 58.000 -0.252 0.000 1.224 105 F CB -0.569 38.350 39.000 -0.134 0.000 0.991 105 F HN -0.181 nan 8.300 nan 0.000 0.471 109 L N 1.933 122.700 121.223 -0.759 0.000 2.043 109 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 109 L C 2.014 178.655 176.870 -0.381 0.000 1.075 109 L CA 2.630 57.052 54.840 -0.696 0.000 0.752 109 L CB -0.414 41.064 42.059 -0.969 0.000 0.891 109 L HN 0.342 nan 8.230 nan 0.000 0.432 110 A N -2.003 120.483 122.820 -0.555 0.000 2.081 110 A HA 0.057 4.377 4.320 -0.000 0.000 0.214 110 A C 1.480 179.004 177.584 -0.099 0.000 1.158 110 A CA 0.656 52.475 52.037 -0.363 0.000 0.724 110 A CB -0.570 18.090 19.000 -0.567 0.000 0.826 110 A HN 0.432 nan 8.150 nan 0.000 0.463 111 S N -0.562 115.073 115.700 -0.108 0.000 2.537 111 S HA -0.016 4.454 4.470 -0.000 0.000 0.286 111 S C 0.897 175.572 174.600 0.124 0.000 1.299 111 S CA -0.327 57.882 58.200 0.015 0.000 1.067 111 S CB 0.024 63.204 63.200 -0.034 0.000 0.864 111 S HN 0.495 nan 8.310 nan 0.000 0.494 112 W N 4.553 125.859 121.300 0.010 0.000 2.333 112 W HA -0.169 4.490 4.660 -0.000 0.000 0.316 112 W C 1.083 177.641 176.519 0.066 0.000 1.215 112 W CA 2.116 59.487 57.345 0.042 0.000 1.278 112 W CB -0.859 28.619 29.460 0.030 0.000 1.154 112 W HN 0.812 nan 8.180 nan 0.000 0.486 113 D N -0.253 120.360 120.400 0.355 0.000 2.116 113 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 113 D C 2.163 178.566 176.300 0.171 0.000 0.998 113 D CA 2.788 56.931 54.000 0.238 0.000 0.836 113 D CB -0.835 40.065 40.800 0.167 0.000 0.951 113 D HN 0.080 nan 8.370 nan 0.000 0.449 114 T N 0.351 114.992 114.554 0.145 0.000 2.746 114 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 114 T C 2.012 176.902 174.700 0.317 0.000 1.039 114 T CA 1.014 63.238 62.100 0.207 0.000 1.142 114 T CB -0.038 68.875 68.868 0.075 0.000 0.866 114 T HN 0.136 nan 8.240 nan 0.000 0.444 115 R N 0.457 121.058 120.500 0.169 0.000 2.081 115 R HA 0.012 4.352 4.340 -0.000 0.000 0.235 115 R C 2.713 179.057 176.300 0.074 0.000 1.131 115 R CA 1.221 57.347 56.100 0.044 0.000 0.960 115 R CB -0.215 29.989 30.300 -0.160 0.000 0.856 115 R HN 0.290 nan 8.270 nan 0.000 0.436 116 R N 1.432 121.939 120.500 0.011 0.000 2.080 116 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 116 R C 1.680 178.023 176.300 0.072 0.000 1.137 116 R CA 1.954 58.071 56.100 0.029 0.000 0.943 116 R CB -0.086 30.243 30.300 0.048 0.000 0.846 116 R HN 0.262 nan 8.270 nan 0.000 0.431 117 E N -0.498 119.787 120.200 0.143 0.000 2.204 117 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 117 E C 1.660 178.277 176.600 0.028 0.000 0.989 117 E CA 1.052 57.553 56.400 0.169 0.000 0.824 117 E CB -0.175 29.709 29.700 0.307 0.000 0.756 117 E HN 0.347 nan 8.360 nan 0.000 0.477 118 F N -0.163 119.629 119.950 -0.263 0.000 2.113 118 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 118 F C 1.489 176.960 175.800 -0.549 0.000 1.103 118 F CA 1.455 58.921 58.000 -0.891 0.000 1.248 118 F CB -0.386 38.162 39.000 -0.754 0.000 0.999 118 F HN 0.010 nan 8.300 nan 0.000 0.475 119 W N 0.435 121.485 121.300 -0.417 0.000 2.418 119 W HA -0.046 4.614 4.660 0.001 0.000 0.292 119 W C 2.240 178.474 176.519 -0.474 0.000 1.213 119 W CA 0.601 57.641 57.345 -0.509 0.000 1.283 119 W CB -0.484 28.733 29.460 -0.404 0.000 1.119 119 W HN -0.038 nan 8.180 nan 0.000 0.542 120 L N 0.721 121.837 121.223 -0.177 0.000 2.261 120 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 120 L C 2.532 179.404 176.870 0.003 0.000 1.114 120 L CA 1.045 55.833 54.840 -0.086 0.000 0.777 120 L CB -0.426 41.611 42.059 -0.036 0.000 0.910 120 L HN 0.115 nan 8.230 nan 0.000 0.440 121 Q N -0.695 119.025 119.800 -0.133 0.000 2.217 121 Q HA 0.077 4.417 4.340 -0.000 0.000 0.217 121 Q C 0.205 176.096 176.000 -0.182 0.000 0.844 121 Q CA 0.138 55.865 55.803 -0.127 0.000 0.957 121 Q CB 0.451 29.094 28.738 -0.159 0.000 1.127 121 Q HN 0.090 nan 8.270 nan 0.000 0.503 122 T N 1.885 116.320 114.554 -0.199 0.000 2.845 122 T HA 0.167 4.517 4.350 -0.000 0.000 0.288 122 T C 0.328 175.067 174.700 0.064 0.000 0.980 122 T CA -0.408 61.602 62.100 -0.150 0.000 1.071 122 T CB 1.028 69.742 68.868 -0.255 0.000 0.941 122 T HN 0.075 nan 8.240 nan 0.000 0.487 123 D N 1.646 122.079 120.400 0.054 0.000 2.178 123 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 123 D C 1.500 177.865 176.300 0.109 0.000 0.974 123 D CA 1.097 55.137 54.000 0.067 0.000 0.841 123 D CB -0.034 40.794 40.800 0.046 0.000 0.953 123 D HN 0.692 nan 8.370 nan 0.000 0.478 124 Y N 0.193 120.527 120.300 0.057 0.000 2.165 124 Y HA -0.338 4.212 4.550 0.000 0.000 0.286 124 Y C 2.269 178.228 175.900 0.099 0.000 1.155 124 Y CA 1.628 59.784 58.100 0.094 0.000 1.164 124 Y CB -0.337 38.235 38.460 0.187 0.000 0.978 124 Y HN -0.007 nan 8.280 nan 0.000 0.513 125 Y N 0.760 121.169 120.300 0.182 0.000 2.176 125 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 125 Y C 2.226 178.098 175.900 -0.046 0.000 1.122 125 Y CA 1.888 60.010 58.100 0.038 0.000 1.128 125 Y CB -0.453 38.081 38.460 0.123 0.000 1.005 125 Y HN -0.029 nan 8.280 nan 0.000 0.509 126 K N 0.153 120.502 120.400 -0.085 0.000 2.113 126 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 126 K C 1.954 178.410 176.600 -0.241 0.000 1.047 126 K CA 1.999 58.170 56.287 -0.194 0.000 0.928 126 K CB -0.216 32.264 32.500 -0.034 0.000 0.716 126 K HN 0.502 nan 8.250 nan 0.000 0.446 127 Q N 0.007 119.690 119.800 -0.195 0.000 2.472 127 Q HA -0.000 4.340 4.340 -0.000 0.000 0.208 127 Q C 0.332 176.184 176.000 -0.246 0.000 0.958 127 Q CA 0.536 56.227 55.803 -0.187 0.000 0.932 127 Q CB 0.311 28.959 28.738 -0.151 0.000 1.007 127 Q HN 0.197 nan 8.270 nan 0.000 0.508 131 G N 1.720 110.480 108.800 -0.067 0.000 2.143 131 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 131 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 131 G C -0.101 174.784 174.900 -0.024 0.000 0.991 131 G CA 0.584 45.660 45.100 -0.040 0.000 0.689 131 G HN 1.361 nan 8.290 nan 0.000 0.522 132 N N 0.083 118.769 118.700 -0.023 0.000 2.479 132 N HA 0.515 5.255 4.740 -0.000 0.000 0.261 132 N C 1.172 176.683 175.510 0.002 0.000 0.979 132 N CA 0.423 53.467 53.050 -0.011 0.000 0.930 132 N CB 1.527 40.005 38.487 -0.015 0.000 1.172 132 N HN 0.081 nan 8.380 nan 0.000 0.499 133 S N 3.496 119.203 115.700 0.012 0.000 2.370 133 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 133 S C 1.562 176.182 174.600 0.033 0.000 1.033 133 S CA 1.208 59.424 58.200 0.026 0.000 1.011 133 S CB -0.102 63.113 63.200 0.025 0.000 0.852 133 S HN 0.600 nan 8.310 nan 0.000 0.457 134 K N 0.662 121.076 120.400 0.023 0.000 2.007 134 K HA 0.066 4.386 4.320 -0.000 0.000 0.206 134 K C 2.353 178.968 176.600 0.024 0.000 1.047 134 K CA 1.186 57.487 56.287 0.024 0.000 0.937 134 K CB -0.723 31.787 32.500 0.017 0.000 0.718 134 K HN 0.418 nan 8.250 nan 0.000 0.438 135 A N 1.759 124.587 122.820 0.012 0.000 1.933 135 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 135 A C 1.638 179.231 177.584 0.015 0.000 1.175 135 A CA 1.995 54.035 52.037 0.004 0.000 0.628 135 A CB -0.396 18.596 19.000 -0.013 0.000 0.814 135 A HN 0.321 nan 8.150 nan 0.000 0.444 136 D N 0.050 120.466 120.400 0.027 0.000 2.149 136 D HA 0.017 4.657 4.640 -0.000 0.000 0.201 136 D C 2.175 178.563 176.300 0.147 0.000 0.972 136 D CA 1.417 55.461 54.000 0.073 0.000 0.835 136 D CB -0.446 40.395 40.800 0.068 0.000 0.966 136 D HN 0.428 nan 8.370 nan 0.000 0.476 137 A N 0.963 123.843 122.820 0.100 0.000 1.969 137 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 137 A C 2.274 179.900 177.584 0.070 0.000 1.169 137 A CA 1.793 53.883 52.037 0.089 0.000 0.635 137 A CB -0.539 18.505 19.000 0.073 0.000 0.810 137 A HN 0.218 nan 8.150 nan 0.000 0.445 138 A N -0.572 122.281 122.820 0.054 0.000 1.930 138 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 138 A C 2.074 179.672 177.584 0.024 0.000 1.175 138 A CA 1.645 53.704 52.037 0.037 0.000 0.627 138 A CB -0.478 18.536 19.000 0.024 0.000 0.815 138 A HN 0.609 nan 8.150 nan 0.000 0.443 139 L N -0.829 120.420 121.223 0.043 0.000 2.109 139 L HA -0.018 4.321 4.340 -0.000 0.000 0.207 139 L C 2.159 179.031 176.870 0.003 0.000 1.086 139 L CA 1.721 56.580 54.840 0.032 0.000 0.760 139 L CB -0.613 41.479 42.059 0.055 0.000 0.910 139 L HN 0.348 nan 8.230 nan 0.000 0.437 140 L N -0.345 120.905 121.223 0.044 0.000 2.056 140 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 140 L C 2.096 178.851 176.870 -0.192 0.000 1.078 140 L CA 2.190 56.924 54.840 -0.177 0.000 0.749 140 L CB -0.986 40.970 42.059 -0.171 0.000 0.901 140 L HN 0.423 nan 8.230 nan 0.000 0.433 141 D N -0.444 119.919 120.400 -0.061 0.000 2.123 141 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 141 D C 1.360 177.605 176.300 -0.091 0.000 0.992 141 D CA 1.016 55.006 54.000 -0.018 0.000 0.833 141 D CB -0.065 40.794 40.800 0.097 0.000 0.954 141 D HN 0.619 nan 8.370 nan 0.000 0.455 145 N N 1.764 120.329 118.700 -0.226 0.000 2.494 145 N HA 0.027 4.767 4.740 -0.000 0.000 0.182 145 N C 0.833 176.316 175.510 -0.047 0.000 1.076 145 N CA 0.965 53.956 53.050 -0.098 0.000 0.908 145 N CB -0.271 38.203 38.487 -0.022 0.000 0.967 145 N HN 0.513 nan 8.380 nan 0.000 0.449 146 N N 0.169 118.841 118.700 -0.048 0.000 2.398 146 N HA 0.157 4.897 4.740 -0.000 0.000 0.188 146 N C -0.283 175.255 175.510 0.046 0.000 1.122 146 N CA 0.072 53.122 53.050 0.001 0.000 0.866 146 N CB 0.564 39.042 38.487 -0.015 0.000 0.970 146 N HN 0.109 nan 8.380 nan 0.000 0.462 147 I N 1.086 121.665 120.570 0.014 0.000 2.389 147 I HA 0.234 4.404 4.170 -0.000 0.000 0.288 147 I C -0.822 175.273 176.117 -0.037 0.000 0.999 147 I CA -0.563 60.698 61.300 -0.066 0.000 1.129 147 I CB 1.725 39.557 38.000 -0.280 0.000 1.288 147 I HN -0.121 nan 8.210 nan 0.000 0.444 148 Q N 5.588 125.393 119.800 0.008 0.000 2.290 148 Q HA 0.417 4.757 4.340 -0.000 0.000 0.269 148 Q C -1.232 174.830 176.000 0.103 0.000 1.016 148 Q CA -0.543 55.291 55.803 0.052 0.000 0.754 148 Q CB 2.906 31.659 28.738 0.025 0.000 1.247 148 Q HN 0.504 nan 8.270 nan 0.000 0.451 149 F N 3.635 123.582 119.950 -0.005 0.000 2.408 149 F HA 0.584 5.111 4.527 -0.000 0.000 0.344 149 F C -0.925 174.881 175.800 0.010 0.000 1.112 149 F CA -0.901 57.099 58.000 0.001 0.000 1.096 149 F CB 0.635 39.628 39.000 -0.011 0.000 1.129 149 F HN 0.452 nan 8.300 nan 0.000 0.486 150 I N 8.574 128.647 120.570 -0.827 0.000 2.495 150 I HA 0.274 4.444 4.170 -0.000 0.000 0.277 150 I C -2.283 173.302 176.117 -0.886 0.000 1.045 150 I CA -2.074 58.871 61.300 -0.591 0.000 1.135 150 I CB 1.212 39.038 38.000 -0.290 0.000 1.241 150 I HN 0.407 nan 8.210 nan 0.000 0.469 151 P HA 0.070 nan 4.420 nan 0.000 0.269 151 P C 0.353 177.510 177.300 -0.238 0.000 1.209 151 P CA 0.126 62.974 63.100 -0.420 0.000 0.776 151 P CB 0.791 32.495 31.700 0.007 0.000 0.876 152 G N 1.198 109.903 108.800 -0.158 0.000 2.616 152 G HA2 0.333 4.293 3.960 -0.000 0.000 0.268 152 G HA3 0.333 4.293 3.960 -0.000 0.000 0.268 152 G C -0.964 173.689 174.900 -0.412 0.000 1.213 152 G CA -0.071 44.814 45.100 -0.358 0.000 0.926 152 G HN 0.519 nan 8.290 nan 0.000 0.523 153 D N -1.199 118.854 120.400 -0.578 0.000 2.696 153 D HA 0.379 5.019 4.640 -0.000 0.000 0.251 153 D C -0.412 175.577 176.300 -0.518 0.000 1.188 153 D CA -0.759 53.018 54.000 -0.371 0.000 0.876 153 D CB 1.133 41.833 40.800 -0.168 0.000 1.334 153 D HN 0.107 nan 8.370 nan 0.000 0.540 154 F N 1.776 121.755 119.950 0.048 0.000 2.645 154 F HA 0.180 4.707 4.527 0.001 0.000 0.300 154 F C 1.967 177.788 175.800 0.034 0.000 1.115 154 F CA -0.116 57.910 58.000 0.045 0.000 1.355 154 F CB 0.420 39.454 39.000 0.057 0.000 1.026 154 F HN 0.301 nan 8.300 nan 0.000 0.536 155 T N -0.925 113.682 114.554 0.090 0.000 3.009 155 T HA 0.023 4.373 4.350 -0.000 0.000 0.258 155 T C 1.734 176.450 174.700 0.026 0.000 1.063 155 T CA 0.795 62.930 62.100 0.059 0.000 1.139 155 T CB 0.015 68.905 68.868 0.036 0.000 0.890 155 T HN 0.228 nan 8.240 nan 0.000 0.471 156 R N 0.545 121.035 120.500 -0.017 0.000 2.613 156 R HA 0.552 4.892 4.340 -0.000 0.000 0.361 156 R C 0.798 177.075 176.300 -0.039 0.000 1.072 156 R CA 0.217 56.300 56.100 -0.029 0.000 1.089 156 R CB 0.455 30.726 30.300 -0.047 0.000 1.343 156 R HN 0.241 nan 8.270 nan 0.000 0.571 157 A N 0.524 123.332 122.820 -0.020 0.000 2.799 157 A HA -0.162 4.158 4.320 -0.000 0.000 0.287 157 A C 0.309 177.852 177.584 -0.068 0.000 1.484 157 A CA 0.774 52.813 52.037 0.005 0.000 0.813 157 A CB -1.996 17.026 19.000 0.036 0.000 1.009 157 A HN 0.107 nan 8.150 nan 0.000 0.545 158 V N 0.553 120.346 119.914 -0.201 0.000 2.432 158 V HA 0.293 4.413 4.120 -0.000 0.000 0.275 158 V C 0.728 176.590 176.094 -0.386 0.000 1.043 158 V CA -0.084 62.078 62.300 -0.230 0.000 0.925 158 V CB 1.267 32.958 31.823 -0.221 0.000 0.985 158 V HN 0.618 nan 8.190 nan 0.000 0.466 159 N N 2.388 121.001 118.700 -0.145 0.000 2.458 159 N HA 0.303 5.043 4.740 -0.000 0.000 0.271 159 N C -0.664 174.858 175.510 0.019 0.000 1.210 159 N CA -0.788 52.267 53.050 0.007 0.000 0.978 159 N CB 0.579 39.167 38.487 0.169 0.000 1.206 159 N HN 0.607 nan 8.380 nan 0.000 0.536 160 D N 0.229 120.766 120.400 0.228 0.000 2.389 160 D HA 0.160 4.800 4.640 -0.000 0.000 0.247 160 D C -0.201 176.186 176.300 0.144 0.000 1.128 160 D CA 0.353 54.459 54.000 0.176 0.000 0.884 160 D CB 0.759 41.855 40.800 0.493 0.000 1.194 160 D HN 0.501 nan 8.370 nan 0.000 0.441 161 S N -0.014 115.663 115.700 -0.040 0.000 2.627 161 S HA 0.717 5.187 4.470 -0.000 0.000 0.283 161 S C -0.804 173.797 174.600 0.002 0.000 1.127 161 S CA -0.898 57.317 58.200 0.025 0.000 0.863 161 S CB 2.325 65.519 63.200 -0.010 0.000 1.121 161 S HN 0.298 nan 8.310 nan 0.000 0.479 162 V N 0.614 120.587 119.914 0.098 0.000 2.851 162 V HA 0.738 4.857 4.120 -0.000 0.000 0.307 162 V C -1.586 174.557 176.094 0.082 0.000 1.129 162 V CA -0.519 61.860 62.300 0.132 0.000 0.932 162 V CB 1.966 33.939 31.823 0.250 0.000 1.024 162 V HN 1.115 nan 8.190 nan 0.000 0.426 163 K N 4.835 125.265 120.400 0.050 0.000 2.316 163 K HA 0.737 5.056 4.320 -0.000 0.000 0.251 163 K C -1.823 174.785 176.600 0.014 0.000 0.934 163 K CA -0.810 55.495 56.287 0.030 0.000 0.802 163 K CB 2.093 34.602 32.500 0.015 0.000 1.171 163 K HN 0.735 nan 8.250 nan 0.000 0.426 164 L N 5.667 126.902 121.223 0.020 0.000 2.441 164 L HA 0.514 4.854 4.340 -0.000 0.000 0.270 164 L C -1.428 175.481 176.870 0.067 0.000 0.973 164 L CA -0.661 54.196 54.840 0.027 0.000 0.842 164 L CB 1.222 43.272 42.059 -0.015 0.000 1.239 164 L HN 0.633 nan 8.230 nan 0.000 0.406 165 I N 5.067 125.685 120.570 0.081 0.000 2.342 165 I HA 0.713 4.883 4.170 -0.000 0.000 0.291 165 I C 0.286 176.470 176.117 0.112 0.000 1.010 165 I CA 0.044 61.397 61.300 0.089 0.000 1.308 165 I CB 1.573 39.606 38.000 0.056 0.000 1.400 165 I HN 0.750 nan 8.210 nan 0.000 0.488 166 A N 4.591 127.497 122.820 0.143 0.000 2.567 166 A HA 0.504 4.824 4.320 -0.000 0.000 0.289 166 A C 0.201 177.944 177.584 0.265 0.000 1.177 166 A CA -0.557 51.570 52.037 0.151 0.000 0.694 166 A CB 1.044 20.029 19.000 -0.026 0.000 1.292 166 A HN 0.700 nan 8.150 nan 0.000 0.425 167 E N -0.354 120.038 120.200 0.321 0.000 2.482 167 E HA 0.084 4.434 4.350 -0.000 0.000 0.196 167 E C 0.333 177.024 176.600 0.152 0.000 1.047 167 E CA 1.165 57.738 56.400 0.288 0.000 0.869 167 E CB 0.134 29.970 29.700 0.227 0.000 0.836 167 E HN 0.745 nan 8.360 nan 0.000 0.520 168 T N -5.180 109.380 114.554 0.011 0.000 2.843 168 T HA 0.581 4.931 4.350 -0.000 0.000 0.302 168 T C 0.710 175.247 174.700 -0.273 0.000 1.232 168 T CA -0.420 61.431 62.100 -0.415 0.000 1.009 168 T CB 1.550 70.246 68.868 -0.286 0.000 1.254 168 T HN -0.148 nan 8.240 nan 0.000 0.504 169 A N 0.685 123.202 122.820 -0.505 0.000 1.873 169 A HA 0.236 4.556 4.320 -0.000 0.000 0.215 169 A C -0.441 177.097 177.584 -0.077 0.000 1.186 169 A CA 1.317 53.261 52.037 -0.154 0.000 0.616 169 A CB -1.988 16.885 19.000 -0.211 0.000 0.823 169 A HN 0.702 nan 8.150 nan 0.000 0.442 170 P HA -0.160 nan 4.420 nan 0.000 0.215 170 P C 0.622 177.909 177.300 -0.021 0.000 1.157 170 P CA 1.534 64.602 63.100 -0.054 0.000 0.874 170 P CB -0.130 31.533 31.700 -0.062 0.000 0.790 171 D N -0.671 119.718 120.400 -0.018 0.000 2.117 171 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 171 D C 1.997 178.278 176.300 -0.032 0.000 0.987 171 D CA 1.607 55.601 54.000 -0.011 0.000 0.829 171 D CB -0.647 40.168 40.800 0.024 0.000 0.961 171 D HN 0.075 nan 8.370 nan 0.000 0.460 172 A N 1.209 124.034 122.820 0.008 0.000 1.902 172 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 172 A C 2.018 179.620 177.584 0.029 0.000 1.181 172 A CA 1.973 54.035 52.037 0.041 0.000 0.623 172 A CB -0.713 18.355 19.000 0.113 0.000 0.818 172 A HN 0.221 nan 8.150 nan 0.000 0.443 173 N N 0.512 119.227 118.700 0.024 0.000 2.062 173 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 173 N C 1.536 177.056 175.510 0.016 0.000 1.042 173 N CA 2.049 55.108 53.050 0.015 0.000 0.845 173 N CB -0.393 38.099 38.487 0.008 0.000 1.024 173 N HN 0.471 nan 8.380 nan 0.000 0.424 174 N N 0.280 118.990 118.700 0.017 0.000 2.120 174 N HA -0.106 4.633 4.740 -0.000 0.000 0.188 174 N C 1.837 177.377 175.510 0.050 0.000 1.024 174 N CA 0.883 53.953 53.050 0.033 0.000 0.852 174 N CB -0.349 38.159 38.487 0.036 0.000 1.003 174 N HN 0.319 nan 8.380 nan 0.000 0.424 175 L N 0.482 121.724 121.223 0.032 0.000 2.017 175 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 175 L C 2.353 179.230 176.870 0.012 0.000 1.073 175 L CA 0.626 55.502 54.840 0.060 0.000 0.745 175 L CB -0.462 41.588 42.059 -0.016 0.000 0.894 175 L HN 0.100 nan 8.230 nan 0.000 0.432 176 L N -0.011 121.203 121.223 -0.015 0.000 2.042 176 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 176 L C 2.698 179.589 176.870 0.035 0.000 1.076 176 L CA 1.760 56.592 54.840 -0.013 0.000 0.749 176 L CB -0.551 41.521 42.059 0.021 0.000 0.893 176 L HN 0.102 nan 8.230 nan 0.000 0.432 177 R N -1.199 119.337 120.500 0.060 0.000 2.096 177 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 177 R C 2.254 178.610 176.300 0.094 0.000 1.127 177 R CA 1.709 57.875 56.100 0.110 0.000 0.968 177 R CB -0.263 30.093 30.300 0.094 0.000 0.861 177 R HN 0.553 nan 8.270 nan 0.000 0.440 178 Q N -1.086 118.763 119.800 0.083 0.000 2.137 178 Q HA -0.158 4.182 4.340 -0.000 0.000 0.198 178 Q C 1.611 177.603 176.000 -0.012 0.000 0.960 178 Q CA 1.149 57.032 55.803 0.133 0.000 0.847 178 Q CB -0.052 28.844 28.738 0.263 0.000 0.915 178 Q HN 0.346 nan 8.270 nan 0.000 0.448 179 Y N 0.535 120.513 120.300 -0.537 0.000 2.200 179 Y HA -0.215 4.335 4.550 0.000 0.000 0.290 179 Y C 1.988 177.635 175.900 -0.421 0.000 1.137 179 Y CA 1.009 58.456 58.100 -1.090 0.000 1.163 179 Y CB -0.268 37.392 38.460 -1.335 0.000 0.988 179 Y HN -0.162 nan 8.280 nan 0.000 0.518 180 V N 0.412 120.150 119.914 -0.293 0.000 2.261 180 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 180 V C 2.695 178.676 176.094 -0.187 0.000 1.047 180 V CA 1.965 64.109 62.300 -0.261 0.000 1.015 180 V CB -1.560 30.208 31.823 -0.092 0.000 0.642 180 V HN 0.556 nan 8.190 nan 0.000 0.446 181 A N -0.719 122.074 122.820 -0.045 0.000 1.908 181 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 181 A C 2.119 179.717 177.584 0.023 0.000 1.181 181 A CA 2.234 54.297 52.037 0.043 0.000 0.627 181 A CB -0.786 18.274 19.000 0.100 0.000 0.818 181 A HN 0.528 nan 8.150 nan 0.000 0.445 182 F N 0.847 120.694 119.950 -0.171 0.000 2.095 182 F HA -0.117 4.410 4.527 0.000 0.000 0.298 182 F C 2.588 178.224 175.800 -0.273 0.000 1.104 182 F CA 1.348 59.244 58.000 -0.174 0.000 1.232 182 F CB -0.511 38.410 39.000 -0.132 0.000 0.987 182 F HN 0.256 nan 8.300 nan 0.000 0.475 183 A N -0.963 121.633 122.820 -0.372 0.000 1.877 183 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 183 A C 2.358 179.802 177.584 -0.234 0.000 1.186 183 A CA 2.059 53.804 52.037 -0.487 0.000 0.620 183 A CB -1.513 17.010 19.000 -0.796 0.000 0.822 183 A HN 0.471 nan 8.150 nan 0.000 0.443 184 S N -1.060 114.650 115.700 0.017 0.000 2.368 184 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 184 S C 2.230 176.766 174.600 -0.107 0.000 1.030 184 S CA 1.956 60.247 58.200 0.152 0.000 0.999 184 S CB -0.355 62.985 63.200 0.232 0.000 0.844 184 S HN 0.571 nan 8.310 nan 0.000 0.459 185 Q N 0.941 120.636 119.800 -0.174 0.000 2.124 185 Q HA 0.042 4.381 4.340 -0.000 0.000 0.202 185 Q C 2.161 177.986 176.000 -0.291 0.000 0.977 185 Q CA 1.621 57.275 55.803 -0.248 0.000 0.850 185 Q CB -0.290 28.330 28.738 -0.197 0.000 0.901 185 Q HN 0.598 nan 8.270 nan 0.000 0.429 186 R N -0.747 119.547 120.500 -0.343 0.000 2.090 186 R HA 0.053 4.392 4.340 -0.000 0.000 0.228 186 R C 2.231 178.410 176.300 -0.202 0.000 1.110 186 R CA 0.990 56.900 56.100 -0.317 0.000 0.973 186 R CB -0.382 29.668 30.300 -0.416 0.000 0.869 186 R HN 0.314 nan 8.270 nan 0.000 0.440 187 A N 1.240 123.948 122.820 -0.186 0.000 1.877 187 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 187 A C 2.354 179.863 177.584 -0.125 0.000 1.186 187 A CA 1.691 53.663 52.037 -0.108 0.000 0.620 187 A CB -0.736 18.249 19.000 -0.025 0.000 0.822 187 A HN 0.380 nan 8.150 nan 0.000 0.443 188 A N -0.511 122.111 122.820 -0.330 0.000 1.972 188 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 188 A C 2.391 179.791 177.584 -0.306 0.000 1.169 188 A CA 2.026 53.673 52.037 -0.650 0.000 0.635 188 A CB -0.755 17.430 19.000 -1.360 0.000 0.810 188 A HN 0.464 nan 8.150 nan 0.000 0.446 189 S N -1.202 114.378 115.700 -0.199 0.000 2.383 189 S HA -0.155 4.315 4.470 -0.000 0.000 0.227 189 S C 1.931 176.522 174.600 -0.015 0.000 1.026 189 S CA 1.037 59.184 58.200 -0.088 0.000 0.981 189 S CB -0.537 62.608 63.200 -0.092 0.000 0.818 189 S HN 0.815 nan 8.310 nan 0.000 0.472 190 H N 1.519 120.538 119.070 -0.085 0.000 2.357 190 H HA 0.092 4.648 4.556 -0.000 0.000 0.301 190 H C 1.949 177.282 175.328 0.009 0.000 1.082 190 H CA 1.123 57.147 56.048 -0.040 0.000 1.342 190 H CB -0.280 29.448 29.762 -0.056 0.000 1.389 190 H HN 0.313 nan 8.280 nan 0.000 0.511 191 L N 0.532 121.786 121.223 0.051 0.000 2.046 191 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 191 L C 2.431 179.378 176.870 0.129 0.000 1.077 191 L CA 1.557 56.428 54.840 0.051 0.000 0.747 191 L CB -0.545 41.467 42.059 -0.079 0.000 0.896 191 L HN 0.351 nan 8.230 nan 0.000 0.432 192 N N -0.292 118.485 118.700 0.129 0.000 2.084 192 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 192 N C 1.384 176.939 175.510 0.075 0.000 1.030 192 N CA 1.355 54.509 53.050 0.174 0.000 0.849 192 N CB -0.105 38.469 38.487 0.145 0.000 1.012 192 N HN 0.258 nan 8.380 nan 0.000 0.423 193 D N 0.940 121.337 120.400 -0.005 0.000 2.126 193 D HA -0.178 4.462 4.640 -0.000 0.000 0.190 193 D C 1.866 178.137 176.300 -0.049 0.000 1.001 193 D CA 1.076 55.048 54.000 -0.047 0.000 0.841 193 D CB -0.187 40.551 40.800 -0.102 0.000 0.949 193 D HN 0.210 nan 8.370 nan 0.000 0.446 194 E N -0.160 119.977 120.200 -0.106 0.000 2.085 194 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 194 E C 2.179 178.815 176.600 0.060 0.000 0.994 194 E CA 0.379 56.749 56.400 -0.051 0.000 0.801 194 E CB -0.429 29.230 29.700 -0.068 0.000 0.743 194 E HN 0.255 nan 8.360 nan 0.000 0.453 195 L N 1.700 122.997 121.223 0.122 0.000 1.976 195 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 195 L C 2.447 179.409 176.870 0.154 0.000 1.071 195 L CA 2.130 57.069 54.840 0.165 0.000 0.746 195 L CB -0.651 41.530 42.059 0.203 0.000 0.890 195 L HN -0.033 nan 8.230 nan 0.000 0.432 196 K N -0.967 119.478 120.400 0.075 0.000 2.077 196 K HA -0.219 4.101 4.320 -0.000 0.000 0.213 196 K C 1.875 178.538 176.600 0.105 0.000 1.051 196 K CA 1.964 58.269 56.287 0.031 0.000 0.929 196 K CB -0.749 31.742 32.500 -0.016 0.000 0.715 196 K HN 0.552 nan 8.250 nan 0.000 0.451 197 G N -0.263 108.587 108.800 0.084 0.000 2.395 197 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.214 197 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.214 197 G C 1.581 176.545 174.900 0.107 0.000 1.177 197 G CA 0.681 45.829 45.100 0.080 0.000 0.794 197 G HN 0.448 nan 8.290 nan 0.000 0.532 198 A N 0.148 123.035 122.820 0.112 0.000 1.972 198 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 198 A C 2.134 179.801 177.584 0.139 0.000 1.169 198 A CA 1.574 53.670 52.037 0.099 0.000 0.635 198 A CB -0.639 18.410 19.000 0.082 0.000 0.810 198 A HN 0.574 nan 8.150 nan 0.000 0.446 199 W N 0.726 122.030 121.300 0.007 0.000 2.407 199 W HA -0.081 4.578 4.660 -0.002 0.000 0.305 199 W C 2.345 178.873 176.519 0.016 0.000 1.196 199 W CA 1.823 59.180 57.345 0.020 0.000 1.311 199 W CB -0.690 28.788 29.460 0.029 0.000 1.135 199 W HN 0.404 nan 8.180 nan 0.000 0.514 200 A N 1.329 124.384 122.820 0.392 0.000 1.865 200 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 200 A C 2.242 179.892 177.584 0.111 0.000 1.191 200 A CA 3.144 55.328 52.037 0.245 0.000 0.623 200 A CB -1.486 17.611 19.000 0.161 0.000 0.826 200 A HN 0.343 nan 8.150 nan 0.000 0.444 201 A N -0.669 122.198 122.820 0.077 0.000 1.986 201 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 201 A C 2.178 179.756 177.584 -0.009 0.000 1.171 201 A CA 2.331 54.386 52.037 0.029 0.000 0.640 201 A CB -0.419 18.596 19.000 0.024 0.000 0.811 201 A HN 0.481 nan 8.150 nan 0.000 0.451 202 R N -0.745 119.730 120.500 -0.041 0.000 2.119 202 R HA -0.003 4.337 4.340 -0.000 0.000 0.222 202 R C 2.050 178.277 176.300 -0.122 0.000 1.088 202 R CA 2.048 58.077 56.100 -0.118 0.000 0.984 202 R CB -0.949 29.220 30.300 -0.219 0.000 0.884 202 R HN 0.447 nan 8.270 nan 0.000 0.447 203 T N 0.631 115.133 114.554 -0.086 0.000 2.770 203 T HA -0.012 4.338 4.350 -0.000 0.000 0.263 203 T C 1.793 176.482 174.700 -0.018 0.000 1.039 203 T CA 1.459 63.530 62.100 -0.048 0.000 1.142 203 T CB -0.195 68.700 68.868 0.046 0.000 0.868 203 T HN 0.102 nan 8.240 nan 0.000 0.435 204 I N 0.942 121.515 120.570 0.004 0.000 2.113 204 I HA -0.207 3.962 4.170 -0.000 0.000 0.242 204 I C 1.948 178.058 176.117 -0.011 0.000 1.064 204 I CA 1.220 62.523 61.300 0.004 0.000 1.320 204 I CB -0.376 37.632 38.000 0.014 0.000 1.028 204 I HN 0.381 nan 8.210 nan 0.000 0.406 208 A N 1.888 124.709 122.820 0.002 0.000 1.902 208 A HA -0.199 4.120 4.320 -0.000 0.000 0.217 208 A C 2.023 179.618 177.584 0.018 0.000 1.181 208 A CA 1.819 53.862 52.037 0.011 0.000 0.623 208 A CB -0.458 18.545 19.000 0.006 0.000 0.818 208 A HN 0.367 nan 8.150 nan 0.000 0.443 209 Q N -0.383 119.422 119.800 0.008 0.000 2.096 209 Q HA -0.152 4.187 4.340 -0.000 0.000 0.204 209 Q C 2.046 178.077 176.000 0.052 0.000 0.982 209 Q CA 2.061 57.874 55.803 0.018 0.000 0.850 209 Q CB -0.192 28.542 28.738 -0.006 0.000 0.901 209 Q HN 0.451 nan 8.270 nan 0.000 0.422 210 V N 0.743 120.684 119.914 0.046 0.000 2.323 210 V HA -0.249 3.870 4.120 -0.000 0.000 0.244 210 V C 2.300 178.484 176.094 0.149 0.000 1.041 210 V CA 2.006 64.368 62.300 0.103 0.000 1.025 210 V CB -0.556 31.274 31.823 0.011 0.000 0.656 210 V HN 0.359 nan 8.190 nan 0.000 0.451 211 K N 0.409 120.861 120.400 0.086 0.000 2.015 211 K HA -0.255 4.065 4.320 -0.000 0.000 0.216 211 K C 2.329 178.978 176.600 0.082 0.000 1.052 211 K CA 2.003 58.337 56.287 0.077 0.000 0.937 211 K CB -0.287 32.241 32.500 0.046 0.000 0.719 211 K HN 0.281 nan 8.250 nan 0.000 0.446 212 R N 0.184 120.725 120.500 0.068 0.000 2.105 212 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 212 R C 2.583 178.931 176.300 0.080 0.000 1.135 212 R CA 1.990 58.127 56.100 0.060 0.000 0.967 212 R CB -0.250 30.077 30.300 0.045 0.000 0.861 212 R HN 0.462 nan 8.270 nan 0.000 0.442 213 Q N 0.150 120.024 119.800 0.123 0.000 2.170 213 Q HA -0.192 4.148 4.340 -0.000 0.000 0.203 213 Q C 1.657 177.740 176.000 0.137 0.000 0.976 213 Q CA 1.433 57.329 55.803 0.156 0.000 0.858 213 Q CB 0.089 29.002 28.738 0.291 0.000 0.907 213 Q HN 0.423 nan 8.270 nan 0.000 0.433 214 E N -0.179 120.111 120.200 0.151 0.000 2.158 214 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 214 E C 1.782 178.419 176.600 0.061 0.000 0.982 214 E CA 0.526 57.015 56.400 0.149 0.000 0.823 214 E CB 0.284 30.071 29.700 0.145 0.000 0.766 214 E HN 0.205 nan 8.360 nan 0.000 0.468 215 E N 0.157 120.387 120.200 0.050 0.000 2.107 215 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 215 E C 2.228 178.834 176.600 0.009 0.000 0.982 215 E CA 0.546 56.963 56.400 0.027 0.000 0.809 215 E CB -0.184 29.533 29.700 0.029 0.000 0.756 215 E HN 0.114 nan 8.360 nan 0.000 0.459 216 V N 1.785 121.705 119.914 0.009 0.000 2.261 216 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 216 V C 2.464 178.528 176.094 -0.050 0.000 1.047 216 V CA 1.927 64.220 62.300 -0.010 0.000 1.015 216 V CB -1.011 30.812 31.823 -0.001 0.000 0.642 216 V HN 0.250 nan 8.190 nan 0.000 0.446 217 A N -0.674 122.086 122.820 -0.100 0.000 1.986 217 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 217 A C 2.371 179.849 177.584 -0.177 0.000 1.171 217 A CA 2.329 54.212 52.037 -0.255 0.000 0.640 217 A CB -0.478 18.179 19.000 -0.572 0.000 0.811 217 A HN 0.521 nan 8.150 nan 0.000 0.451 218 K N -0.758 119.592 120.400 -0.084 0.000 2.116 218 K HA 0.085 4.405 4.320 -0.000 0.000 0.203 218 K C 2.216 178.857 176.600 0.068 0.000 1.052 218 K CA 0.854 57.139 56.287 -0.003 0.000 0.952 218 K CB -0.235 32.265 32.500 -0.000 0.000 0.729 218 K HN 0.374 nan 8.250 nan 0.000 0.446 219 A N 1.424 124.257 122.820 0.022 0.000 1.902 219 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 219 A C 1.993 179.582 177.584 0.008 0.000 1.181 219 A CA 1.314 53.361 52.037 0.017 0.000 0.623 219 A CB -0.499 18.503 19.000 0.003 0.000 0.818 219 A HN 0.300 nan 8.150 nan 0.000 0.443 220 I N -2.111 118.457 120.570 -0.004 0.000 2.439 220 I HA -0.185 3.984 4.170 -0.000 0.000 0.251 220 I C 2.390 178.506 176.117 -0.001 0.000 1.139 220 I CA 1.223 62.512 61.300 -0.019 0.000 1.438 220 I CB -0.347 37.628 38.000 -0.043 0.000 1.085 220 I HN 0.538 nan 8.210 nan 0.000 0.427 221 Y N 2.291 122.528 120.300 -0.105 0.000 2.089 221 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 221 Y C 2.146 178.006 175.900 -0.065 0.000 1.139 221 Y CA 1.836 59.877 58.100 -0.098 0.000 1.123 221 Y CB -0.358 38.033 38.460 -0.115 0.000 0.980 221 Y HN 0.144 nan 8.280 nan 0.000 0.493 222 D N -0.069 120.284 120.400 -0.078 0.000 2.182 222 D HA -0.173 4.466 4.640 -0.000 0.000 0.201 222 D C 2.217 178.427 176.300 -0.150 0.000 0.986 222 D CA 1.265 55.174 54.000 -0.152 0.000 0.847 222 D CB -0.355 40.440 40.800 -0.008 0.000 0.942 222 D HN 0.391 nan 8.370 nan 0.000 0.467 223 R N 0.302 120.741 120.500 -0.102 0.000 2.090 223 R HA -0.006 4.334 4.340 -0.000 0.000 0.228 223 R C 1.365 177.602 176.300 -0.105 0.000 1.110 223 R CA 0.222 56.272 56.100 -0.083 0.000 0.973 223 R CB 0.277 30.546 30.300 -0.053 0.000 0.869 223 R HN 0.037 nan 8.270 nan 0.000 0.440 227 S N 0.386 116.039 115.700 -0.078 0.000 2.423 227 S HA 0.047 4.517 4.470 -0.000 0.000 0.231 227 S C 1.801 176.367 174.600 -0.056 0.000 1.014 227 S CA 0.912 59.076 58.200 -0.060 0.000 0.965 227 S CB -0.306 62.860 63.200 -0.058 0.000 0.785 227 S HN 0.390 nan 8.310 nan 0.000 0.495 228 I N 1.172 121.701 120.570 -0.069 0.000 2.400 228 I HA -0.020 4.150 4.170 -0.000 0.000 0.248 228 I C 2.702 178.789 176.117 -0.049 0.000 1.109 228 I CA 0.867 62.133 61.300 -0.058 0.000 1.425 228 I CB -0.277 37.684 38.000 -0.065 0.000 1.094 228 I HN 0.336 nan 8.210 nan 0.000 0.425 229 E N 0.687 120.854 120.200 -0.055 0.000 2.114 229 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 229 E C 0.772 177.351 176.600 -0.034 0.000 1.008 229 E CA 1.171 57.545 56.400 -0.044 0.000 0.810 229 E CB -0.036 29.636 29.700 -0.047 0.000 0.739 229 E HN 0.583 nan 8.360 nan 0.000 0.456 267 A N 1.412 124.228 122.820 -0.006 0.000 2.009 267 A HA -0.240 4.080 4.320 -0.000 0.000 0.222 267 A C 1.835 179.417 177.584 -0.003 0.000 1.175 267 A CA 1.885 53.921 52.037 -0.003 0.000 0.651 267 A CB -0.391 18.608 19.000 -0.001 0.000 0.815 267 A HN 0.234 nan 8.150 nan 0.000 0.459 268 R N -1.032 119.464 120.500 -0.007 0.000 2.152 268 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 268 R C 1.858 178.150 176.300 -0.014 0.000 1.117 268 R CA 1.095 57.189 56.100 -0.009 0.000 0.981 268 R CB -1.116 29.176 30.300 -0.013 0.000 0.870 268 R HN 0.578 nan 8.270 nan 0.000 0.451 269 L N 0.997 122.209 121.223 -0.018 0.000 1.925 269 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 269 L C 1.688 178.552 176.870 -0.009 0.000 1.082 269 L CA 1.939 56.764 54.840 -0.024 0.000 0.764 269 L CB -0.735 41.309 42.059 -0.026 0.000 0.887 269 L HN 0.195 nan 8.230 nan 0.000 0.432 270 E N -0.361 119.839 120.200 -0.001 0.000 2.164 270 E HA -0.327 4.023 4.350 -0.000 0.000 0.206 270 E C 2.038 178.651 176.600 0.021 0.000 1.032 270 E CA 1.502 57.909 56.400 0.012 0.000 0.832 270 E CB -0.420 29.285 29.700 0.009 0.000 0.742 270 E HN 0.514 nan 8.360 nan 0.000 0.460 271 N N 0.984 119.693 118.700 0.015 0.000 1.997 271 N HA -0.208 4.532 4.740 -0.000 0.000 0.198 271 N C 1.941 177.473 175.510 0.037 0.000 1.063 271 N CA 1.428 54.491 53.050 0.021 0.000 0.860 271 N CB -0.438 38.056 38.487 0.011 0.000 1.063 271 N HN 0.129 nan 8.380 nan 0.000 0.424 272 L N 1.886 123.130 121.223 0.034 0.000 2.089 272 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 272 L C 2.433 179.394 176.870 0.152 0.000 1.079 272 L CA 1.863 56.744 54.840 0.068 0.000 0.758 272 L CB -0.845 41.217 42.059 0.006 0.000 0.891 272 L HN 0.386 nan 8.230 nan 0.000 0.433 273 Q N -1.299 118.563 119.800 0.104 0.000 2.291 273 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 273 Q C 1.927 177.998 176.000 0.118 0.000 0.976 273 Q CA 1.392 57.280 55.803 0.142 0.000 0.875 273 Q CB -0.061 28.721 28.738 0.073 0.000 0.927 273 Q HN 0.717 nan 8.270 nan 0.000 0.450 274 A N -0.928 121.940 122.820 0.079 0.000 2.014 274 A HA 0.032 4.352 4.320 -0.000 0.000 0.210 274 A C 1.908 179.516 177.584 0.039 0.000 1.188 274 A CA 0.524 52.591 52.037 0.050 0.000 0.731 274 A CB -0.253 18.768 19.000 0.035 0.000 0.858 274 A HN 0.298 nan 8.150 nan 0.000 0.464 275 V N -0.424 119.520 119.914 0.050 0.000 2.453 275 V HA 0.286 4.406 4.120 -0.000 0.000 0.247 275 V C 1.436 177.524 176.094 -0.009 0.000 1.048 275 V CA 2.009 64.328 62.300 0.032 0.000 1.049 275 V CB -0.854 30.992 31.823 0.039 0.000 0.672 275 V HN 1.369 nan 8.190 nan 0.000 0.457 276 G N -0.112 108.664 108.800 -0.041 0.000 2.693 276 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.226 276 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.226 276 G C -2.496 172.232 174.900 -0.286 0.000 1.354 276 G CA -0.369 44.543 45.100 -0.313 0.000 0.873 276 G HN 0.468 nan 8.290 nan 0.000 0.562 277 P HA 0.471 nan 4.420 nan 0.000 0.269 277 P C 0.015 176.955 177.300 -0.599 0.000 1.209 277 P CA 0.755 63.556 63.100 -0.498 0.000 0.776 277 P CB 0.761 32.026 31.700 -0.725 0.000 0.876 278 A N 3.410 125.952 122.820 -0.463 0.000 2.309 278 A HA 0.514 4.834 4.320 -0.000 0.000 0.290 278 A C -0.735 176.562 177.584 -0.478 0.000 1.206 278 A CA -0.295 51.541 52.037 -0.335 0.000 0.850 278 A CB -0.516 18.398 19.000 -0.144 0.000 1.118 278 A HN 0.426 nan 8.150 nan 0.000 0.523 279 F N 2.712 122.614 119.950 -0.080 0.000 2.444 279 F HA 0.268 4.794 4.527 -0.000 0.000 0.342 279 F C 0.815 176.627 175.800 0.020 0.000 1.121 279 F CA -0.646 57.297 58.000 -0.095 0.000 0.997 279 F CB 1.622 40.532 39.000 -0.151 0.000 1.130 279 F HN 0.741 nan 8.300 nan 0.000 0.454 280 D N 2.883 123.415 120.400 0.219 0.000 2.377 280 D HA 0.005 4.645 4.640 -0.000 0.000 0.245 280 D C 1.395 177.802 176.300 0.179 0.000 1.196 280 D CA -0.494 53.598 54.000 0.154 0.000 0.962 280 D CB 1.036 41.895 40.800 0.099 0.000 1.127 280 D HN 0.485 nan 8.370 nan 0.000 0.471 281 L N 0.343 121.633 121.223 0.111 0.000 2.064 281 L HA -0.235 4.105 4.340 -0.000 0.000 0.216 281 L C 1.671 178.589 176.870 0.081 0.000 1.077 281 L CA 1.947 56.837 54.840 0.083 0.000 0.766 281 L CB -0.864 41.224 42.059 0.049 0.000 0.890 281 L HN 0.485 nan 8.230 nan 0.000 0.435 282 D N -2.225 118.230 120.400 0.092 0.000 2.219 282 D HA -0.235 4.405 4.640 -0.000 0.000 0.205 282 D C 1.962 178.315 176.300 0.088 0.000 0.970 282 D CA 1.078 55.120 54.000 0.069 0.000 0.851 282 D CB 0.094 40.932 40.800 0.063 0.000 0.943 282 D HN 0.559 nan 8.370 nan 0.000 0.488 283 Y N 1.764 122.083 120.300 0.032 0.000 2.200 283 Y HA -0.159 4.391 4.550 0.001 0.000 0.290 283 Y C 1.806 177.669 175.900 -0.062 0.000 1.137 283 Y CA 1.555 59.657 58.100 0.003 0.000 1.163 283 Y CB -0.120 38.385 38.460 0.075 0.000 0.988 283 Y HN -0.161 nan 8.280 nan 0.000 0.518 284 D N -0.015 120.321 120.400 -0.107 0.000 2.144 284 D HA -0.169 4.470 4.640 -0.000 0.000 0.200 284 D C 2.019 178.208 176.300 -0.185 0.000 0.978 284 D CA 1.352 55.224 54.000 -0.214 0.000 0.833 284 D CB -0.192 40.590 40.800 -0.031 0.000 0.961 284 D HN 0.572 nan 8.370 nan 0.000 0.470 285 Q N 0.369 120.107 119.800 -0.103 0.000 2.020 285 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 285 Q C 1.931 177.858 176.000 -0.123 0.000 0.982 285 Q CA 0.939 56.689 55.803 -0.087 0.000 0.838 285 Q CB -0.004 28.705 28.738 -0.048 0.000 0.899 285 Q HN 0.177 nan 8.270 nan 0.000 0.423 286 N N 0.406 119.019 118.700 -0.146 0.000 2.149 286 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 286 N C 1.642 177.025 175.510 -0.211 0.000 1.019 286 N CA 1.038 53.992 53.050 -0.159 0.000 0.857 286 N CB -0.208 38.195 38.487 -0.140 0.000 0.997 286 N HN 0.052 nan 8.380 nan 0.000 0.426 287 R N 1.029 121.328 120.500 -0.336 0.000 2.073 287 R HA 0.097 4.437 4.340 -0.000 0.000 0.234 287 R C 0.764 176.945 176.300 -0.199 0.000 1.134 287 R CA 1.058 56.945 56.100 -0.355 0.000 0.952 287 R CB -0.790 29.187 30.300 -0.539 0.000 0.850 287 R HN 0.240 nan 8.270 nan 0.000 0.433 291 N N -0.173 118.513 118.700 -0.024 0.000 2.069 291 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 291 N C 1.413 176.943 175.510 0.033 0.000 1.031 291 N CA 2.503 55.551 53.050 -0.004 0.000 0.852 291 N CB 0.025 38.499 38.487 -0.022 0.000 1.018 291 N HN 0.568 nan 8.380 nan 0.000 0.423 292 T N -1.078 113.500 114.554 0.040 0.000 2.904 292 T HA 0.013 4.363 4.350 -0.000 0.000 0.267 292 T C 1.747 176.553 174.700 0.176 0.000 1.059 292 T CA 0.425 62.559 62.100 0.058 0.000 1.137 292 T CB -0.178 68.692 68.868 0.003 0.000 0.879 292 T HN -0.047 nan 8.240 nan 0.000 0.467 293 L N 2.216 123.526 121.223 0.144 0.000 2.093 293 L HA 0.120 4.460 4.340 -0.000 0.000 0.208 293 L C 2.268 179.379 176.870 0.401 0.000 1.085 293 L CA 1.298 56.242 54.840 0.175 0.000 0.755 293 L CB -1.545 40.470 42.059 -0.072 0.000 0.904 293 L HN 0.375 nan 8.230 nan 0.000 0.435 294 N N -1.381 117.442 118.700 0.207 0.000 2.244 294 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 294 N C 1.822 177.416 175.510 0.140 0.000 1.016 294 N CA 0.773 53.918 53.050 0.159 0.000 0.866 294 N CB 0.128 38.659 38.487 0.074 0.000 0.980 294 N HN 0.084 nan 8.380 nan 0.000 0.430 295 V N 0.326 120.318 119.914 0.131 0.000 2.490 295 V HA -0.028 4.092 4.120 -0.000 0.000 0.250 295 V C 1.058 177.146 176.094 -0.012 0.000 1.061 295 V CA 1.201 63.529 62.300 0.047 0.000 1.064 295 V CB -1.077 30.761 31.823 0.026 0.000 0.670 295 V HN 0.575 nan 8.190 nan 0.000 0.461 296 G N 0.314 109.127 108.800 0.021 0.000 2.675 296 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.686 296 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.686 296 G C -2.795 171.614 174.900 -0.818 0.000 1.215 296 G CA -0.550 44.325 45.100 -0.374 0.000 0.777 296 G HN 0.251 nan 8.290 nan 0.000 0.638 297 P HA 0.379 nan 4.420 nan 0.000 0.272 297 P C 0.563 177.544 177.300 -0.531 0.000 1.230 297 P CA 0.320 62.688 63.100 -1.220 0.000 0.788 297 P CB 0.609 31.610 31.700 -1.165 0.000 0.949 298 T N -0.585 113.770 114.554 -0.331 0.000 2.771 298 T HA 0.474 4.824 4.350 -0.000 0.000 0.291 298 T C 0.091 174.723 174.700 -0.114 0.000 0.954 298 T CA -0.700 61.292 62.100 -0.180 0.000 1.045 298 T CB -0.322 68.476 68.868 -0.117 0.000 0.917 298 T HN 0.174 nan 8.240 nan 0.000 0.484 299 L N 3.294 124.475 121.223 -0.070 0.000 2.314 299 L HA 0.377 4.717 4.340 -0.000 0.000 0.275 299 L C -0.058 176.846 176.870 0.057 0.000 1.068 299 L CA -0.891 53.956 54.840 0.012 0.000 0.894 299 L CB 0.267 42.325 42.059 -0.001 0.000 1.275 299 L HN 0.591 nan 8.230 nan 0.000 0.432 300 D N 5.334 125.797 120.400 0.105 0.000 2.382 300 D HA 0.079 4.718 4.640 -0.000 0.000 0.259 300 D C -1.282 175.161 176.300 0.239 0.000 1.224 300 D CA -1.163 52.926 54.000 0.148 0.000 0.894 300 D CB 1.191 42.083 40.800 0.152 0.000 1.127 300 D HN 0.287 nan 8.370 nan 0.000 0.487 301 P HA 0.092 nan 4.420 nan 0.000 0.255 301 P C 0.945 178.253 177.300 0.014 0.000 1.248 301 P CA 0.115 63.248 63.100 0.055 0.000 0.807 301 P CB 0.674 32.380 31.700 0.010 0.000 1.150 302 R N 0.250 120.807 120.500 0.095 0.000 2.090 302 R HA 0.072 4.412 4.340 -0.000 0.000 0.228 302 R C 1.180 177.511 176.300 0.052 0.000 1.110 302 R CA 0.473 56.611 56.100 0.064 0.000 0.973 302 R CB -1.266 29.090 30.300 0.093 0.000 0.869 302 R HN 0.314 nan 8.270 nan 0.000 0.440 303 F N 0.590 120.517 119.950 -0.037 0.000 2.545 303 F HA 0.144 4.672 4.527 0.002 0.000 0.348 303 F C 0.258 176.003 175.800 -0.091 0.000 1.163 303 F CA -0.826 57.139 58.000 -0.059 0.000 1.331 303 F CB 0.420 39.397 39.000 -0.038 0.000 1.138 303 F HN -0.139 nan 8.300 nan 0.000 0.602 304 Q N 1.325 121.137 119.800 0.020 0.000 2.222 304 Q HA 0.272 4.612 4.340 -0.000 0.000 0.252 304 Q C -0.084 175.852 176.000 -0.106 0.000 0.926 304 Q CA -0.512 55.184 55.803 -0.179 0.000 0.899 304 Q CB 1.875 30.407 28.738 -0.343 0.000 1.250 304 Q HN 0.976 nan 8.270 nan 0.000 0.441 305 T N 2.148 116.587 114.554 -0.191 0.000 3.040 305 T HA 0.167 4.517 4.350 -0.000 0.000 0.266 305 T C -1.243 173.369 174.700 -0.147 0.000 1.005 305 T CA 0.048 62.114 62.100 -0.056 0.000 0.906 305 T CB 0.188 69.069 68.868 0.021 0.000 1.082 305 T HN 0.557 nan 8.240 nan 0.000 0.531 306 Y N 0.125 120.127 120.300 -0.497 0.000 2.728 306 Y HA 0.789 5.340 4.550 0.001 0.000 0.330 306 Y C -1.001 174.661 175.900 -0.397 0.000 1.234 306 Y CA -2.101 55.661 58.100 -0.564 0.000 1.070 306 Y CB 0.904 38.493 38.460 -1.452 0.000 1.300 306 Y HN 0.001 nan 8.280 nan 0.000 0.467 307 R N -0.189 120.154 120.500 -0.261 0.000 2.771 307 R HA 0.562 4.902 4.340 -0.000 0.000 0.274 307 R C -2.314 174.043 176.300 0.095 0.000 0.987 307 R CA -0.907 55.046 56.100 -0.246 0.000 0.908 307 R CB 1.244 31.425 30.300 -0.199 0.000 1.213 307 R HN 0.637 nan 8.270 nan 0.000 0.468 308 Y N 2.576 122.975 120.300 0.166 0.000 2.402 308 Y HA 0.196 4.746 4.550 -0.000 0.000 0.333 308 Y C 0.990 176.944 175.900 0.089 0.000 1.076 308 Y CA -0.597 57.606 58.100 0.171 0.000 1.299 308 Y CB 1.099 39.655 38.460 0.160 0.000 1.197 308 Y HN 0.543 nan 8.280 nan 0.000 0.517 309 L N 2.568 123.958 121.223 0.279 0.000 2.463 309 L HA 0.233 4.573 4.340 -0.000 0.000 0.219 309 L C 0.704 177.652 176.870 0.131 0.000 1.088 309 L CA 0.354 55.291 54.840 0.162 0.000 0.849 309 L CB 0.272 42.410 42.059 0.131 0.000 1.012 309 L HN 0.408 nan 8.230 nan 0.000 0.468 310 R N 0.274 120.868 120.500 0.156 0.000 2.531 310 R HA 0.298 4.638 4.340 -0.000 0.000 0.293 310 R C -1.037 175.206 176.300 -0.094 0.000 1.124 310 R CA -0.223 55.904 56.100 0.045 0.000 0.945 310 R CB 1.432 31.764 30.300 0.053 0.000 1.195 310 R HN -0.171 nan 8.270 nan 0.000 0.433 311 T N 5.729 120.110 114.554 -0.288 0.000 2.910 311 T HA 0.278 4.628 4.350 -0.000 0.000 0.293 311 T C -2.419 172.073 174.700 -0.348 0.000 1.015 311 T CA -1.140 60.548 62.100 -0.687 0.000 1.094 311 T CB 1.206 69.740 68.868 -0.557 0.000 0.968 311 T HN 0.411 nan 8.240 nan 0.000 0.521 312 P HA 0.199 nan 4.420 nan 0.000 0.266 312 P C -0.244 177.001 177.300 -0.092 0.000 1.195 312 P CA 0.031 63.056 63.100 -0.124 0.000 0.768 312 P CB 0.534 32.192 31.700 -0.071 0.000 0.838 313 E N 1.142 121.318 120.200 -0.040 0.000 2.429 313 E HA 0.251 4.601 4.350 -0.000 0.000 0.276 313 E C -0.579 176.028 176.600 0.013 0.000 0.953 313 E CA -0.831 55.558 56.400 -0.018 0.000 0.787 313 E CB 1.220 30.909 29.700 -0.018 0.000 1.307 313 E HN 0.413 nan 8.360 nan 0.000 0.458 314 E N 2.511 122.723 120.200 0.020 0.000 2.366 314 E HA 0.150 4.500 4.350 -0.000 0.000 0.266 314 E C -1.948 174.701 176.600 0.082 0.000 1.015 314 E CA -1.365 55.061 56.400 0.043 0.000 0.906 314 E CB 0.215 29.925 29.700 0.018 0.000 0.979 314 E HN 0.092 nan 8.360 nan 0.000 0.443 315 P HA -0.083 nan 4.420 nan 0.000 0.270 315 P C 0.758 178.188 177.300 0.215 0.000 1.223 315 P CA 0.023 63.228 63.100 0.176 0.000 0.785 315 P CB 0.755 32.604 31.700 0.250 0.000 0.923 316 V N -0.849 119.162 119.914 0.162 0.000 2.725 316 V HA 0.045 4.165 4.120 -0.000 0.000 0.247 316 V C 0.922 177.157 176.094 0.234 0.000 1.058 316 V CA 1.185 63.583 62.300 0.162 0.000 1.080 316 V CB -1.342 30.533 31.823 0.086 0.000 0.713 316 V HN 0.639 nan 8.190 nan 0.000 0.465 317 K N 1.162 121.650 120.400 0.146 0.000 2.399 317 K HA 0.590 4.910 4.320 -0.000 0.000 0.260 317 K C -0.484 175.863 176.600 -0.422 0.000 1.049 317 K CA -1.213 55.050 56.287 -0.040 0.000 0.890 317 K CB 1.499 33.957 32.500 -0.070 0.000 1.430 317 K HN 0.304 nan 8.250 nan 0.000 0.459 318 R N 0.551 120.524 120.500 -0.878 0.000 2.637 318 R HA 0.192 4.532 4.340 -0.000 0.000 0.269 318 R C -0.780 175.254 176.300 -0.444 0.000 1.089 318 R CA -0.533 54.967 56.100 -0.999 0.000 1.177 318 R CB 0.148 29.753 30.300 -1.158 0.000 1.091 318 R HN 0.488 nan 8.270 nan 0.000 0.540 319 D N 0.000 120.194 120.400 -0.343 0.000 6.856 319 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 319 D CA 0.000 53.889 54.000 -0.185 0.000 0.868 319 D CB 0.000 40.723 40.800 -0.129 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683