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_A 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 0.000 176.435 176.600 -0.275 0.000 1.382 55 E CA 0.000 56.322 56.400 -0.131 0.000 0.976 55 E CB 0.000 29.592 29.700 -0.180 0.000 0.812 56 W N 2.407 123.719 121.300 0.020 0.000 2.883 56 W HA 0.641 5.301 4.660 -0.000 0.000 0.335 56 W C -0.436 176.090 176.519 0.012 0.000 1.083 56 W CA -0.604 56.750 57.345 0.015 0.000 1.233 56 W CB 2.105 31.576 29.460 0.020 0.000 1.412 56 W HN 0.035 nan 8.180 nan 0.000 0.490 57 S N 1.031 116.874 115.700 0.238 0.000 2.536 57 S HA 0.792 5.262 4.470 -0.000 0.000 0.287 57 S C -0.961 173.707 174.600 0.113 0.000 1.101 57 S CA -0.803 57.480 58.200 0.138 0.000 0.950 57 S CB 1.996 65.243 63.200 0.078 0.000 1.056 57 S HN 0.292 nan 8.310 nan 0.000 0.481 58 S N 0.887 116.634 115.700 0.078 0.000 2.593 58 S HA 0.847 5.316 4.470 -0.000 0.000 0.297 58 S C -0.740 173.883 174.600 0.038 0.000 1.112 58 S CA -0.367 57.863 58.200 0.049 0.000 1.043 58 S CB 1.284 64.502 63.200 0.030 0.000 1.054 58 S HN 0.857 nan 8.310 nan 0.000 0.516 59 T N 2.253 116.823 114.554 0.027 0.000 2.893 59 T HA 0.782 5.131 4.350 -0.000 0.000 0.293 59 T C -0.916 173.801 174.700 0.029 0.000 1.027 59 T CA -0.486 61.633 62.100 0.031 0.000 0.988 59 T CB 1.604 70.486 68.868 0.024 0.000 1.043 59 T HN 0.766 nan 8.240 nan 0.000 0.461 60 A N 2.518 125.382 122.820 0.074 0.000 2.469 60 A HA 0.953 5.273 4.320 -0.000 0.000 0.299 60 A C -1.339 176.349 177.584 0.173 0.000 1.098 60 A CA -0.797 51.312 52.037 0.120 0.000 0.737 60 A CB 1.162 20.293 19.000 0.218 0.000 1.312 60 A HN 0.820 nan 8.150 nan 0.000 0.414 61 I N 1.444 122.150 120.570 0.227 0.000 2.534 61 I HA 0.446 4.616 4.170 -0.000 0.000 0.288 61 I C -0.114 176.197 176.117 0.322 0.000 1.077 61 I CA -0.385 61.048 61.300 0.222 0.000 1.051 61 I CB 2.614 40.695 38.000 0.134 0.000 1.234 61 I HN 0.828 nan 8.210 nan 0.000 0.425 62 T N 0.571 115.336 114.554 0.353 0.000 2.930 62 T HA 0.687 5.037 4.350 -0.000 0.000 0.290 62 T C -0.969 173.912 174.700 0.302 0.000 1.052 62 T CA -0.655 61.680 62.100 0.391 0.000 1.017 62 T CB 2.984 72.188 68.868 0.561 0.000 1.137 62 T HN 0.474 nan 8.240 nan 0.000 0.511 63 D N -0.637 119.815 120.400 0.087 0.000 2.626 63 D HA 0.304 4.944 4.640 -0.000 0.000 0.278 63 D C -0.535 175.324 176.300 -0.735 0.000 1.211 63 D CA -0.851 52.945 54.000 -0.339 0.000 0.903 63 D CB 2.062 42.791 40.800 -0.120 0.000 1.408 63 D HN 0.820 nan 8.370 nan 0.000 0.454 64 R N 0.633 120.464 120.500 -1.115 0.000 2.698 64 R HA 0.293 4.632 4.340 -0.000 0.000 0.266 64 R C -1.998 174.154 176.300 -0.246 0.000 1.026 64 R CA -0.842 54.874 56.100 -0.639 0.000 1.102 64 R CB -0.551 29.543 30.300 -0.344 0.000 0.978 64 R HN 0.196 nan 8.270 nan 0.000 0.436 65 P HA 0.051 nan 4.420 nan 0.000 0.277 65 P C -0.428 176.812 177.300 -0.100 0.000 1.276 65 P CA -0.333 62.694 63.100 -0.123 0.000 0.788 65 P CB 0.580 32.240 31.700 -0.066 0.000 1.114 66 T N -3.913 110.574 114.554 -0.111 0.000 2.905 66 T HA 0.319 4.669 4.350 -0.000 0.000 0.283 66 T C 1.458 176.072 174.700 -0.143 0.000 1.031 66 T CA -0.752 61.277 62.100 -0.119 0.000 1.002 66 T CB 0.079 68.877 68.868 -0.117 0.000 1.200 66 T HN 0.056 nan 8.240 nan 0.000 0.560 67 V N 0.979 120.758 119.914 -0.225 0.000 2.287 67 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 67 V C 1.504 177.469 176.094 -0.214 0.000 1.053 67 V CA 1.388 63.466 62.300 -0.370 0.000 1.027 67 V CB -1.246 30.262 31.823 -0.526 0.000 0.646 67 V HN 0.768 nan 8.190 nan 0.000 0.447 71 G N 0.977 109.772 108.800 -0.008 0.000 2.578 71 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.284 71 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.284 71 G C 0.953 175.837 174.900 -0.027 0.000 1.283 71 G CA 0.367 45.460 45.100 -0.011 0.000 0.944 71 G HN 0.486 nan 8.290 nan 0.000 0.558 72 G N -1.125 107.654 108.800 -0.035 0.000 2.549 72 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.222 72 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.222 72 G C 1.443 176.293 174.900 -0.083 0.000 1.100 72 G CA 1.988 47.059 45.100 -0.048 0.000 0.739 72 G HN 1.011 nan 8.290 nan 0.000 0.577 73 Y N -0.199 119.909 120.300 -0.321 0.000 2.200 73 Y HA -0.133 4.417 4.550 -0.000 0.000 0.290 73 Y C 2.413 178.203 175.900 -0.183 0.000 1.137 73 Y CA 1.468 59.330 58.100 -0.396 0.000 1.163 73 Y CB -0.392 37.457 38.460 -1.018 0.000 0.988 73 Y HN 0.228 nan 8.280 nan 0.000 0.518 74 Y N 1.002 121.191 120.300 -0.185 0.000 2.053 74 Y HA -0.329 4.221 4.550 -0.000 0.000 0.277 74 Y C 2.923 178.721 175.900 -0.170 0.000 1.159 74 Y CA 2.498 60.504 58.100 -0.158 0.000 1.125 74 Y CB -1.036 37.393 38.460 -0.053 0.000 0.969 74 Y HN 0.277 nan 8.280 nan 0.000 0.492 75 S N -0.678 114.959 115.700 -0.105 0.000 2.481 75 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 75 S C 1.669 176.207 174.600 -0.104 0.000 0.996 75 S CA 0.924 59.048 58.200 -0.127 0.000 0.942 75 S CB -0.312 62.888 63.200 -0.000 0.000 0.768 75 S HN 0.588 nan 8.310 nan 0.000 0.520 76 Q N 0.523 120.243 119.800 -0.133 0.000 2.137 76 Q HA 0.037 4.377 4.340 -0.000 0.000 0.198 76 Q C 2.197 178.202 176.000 0.009 0.000 0.960 76 Q CA 1.215 57.020 55.803 0.004 0.000 0.847 76 Q CB -0.475 28.218 28.738 -0.075 0.000 0.915 76 Q HN 0.601 nan 8.270 nan 0.000 0.448 77 Q N 0.858 120.476 119.800 -0.302 0.000 2.083 77 Q HA -0.102 4.238 4.340 -0.000 0.000 0.198 77 Q C 1.991 177.851 176.000 -0.233 0.000 0.969 77 Q CA 1.383 56.984 55.803 -0.336 0.000 0.838 77 Q CB 0.081 28.439 28.738 -0.632 0.000 0.900 77 Q HN 0.245 nan 8.270 nan 0.000 0.436 78 Q N -0.914 118.695 119.800 -0.319 0.000 2.119 78 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 78 Q C 1.942 177.871 176.000 -0.117 0.000 0.972 78 Q CA 1.075 56.721 55.803 -0.262 0.000 0.847 78 Q CB -0.367 28.140 28.738 -0.385 0.000 0.903 78 Q HN 0.430 nan 8.270 nan 0.000 0.433 79 F N 1.323 121.165 119.950 -0.180 0.000 2.095 79 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 79 F C 1.937 177.632 175.800 -0.176 0.000 1.104 79 F CA 1.197 59.114 58.000 -0.139 0.000 1.232 79 F CB -0.172 38.788 39.000 -0.066 0.000 0.987 79 F HN -0.037 nan 8.300 nan 0.000 0.475 80 L N -0.373 120.769 121.223 -0.134 0.000 2.313 80 L HA -0.072 4.268 4.340 -0.000 0.000 0.214 80 L C 2.412 179.139 176.870 -0.237 0.000 1.119 80 L CA 0.751 55.437 54.840 -0.256 0.000 0.809 80 L CB -0.418 41.593 42.059 -0.080 0.000 0.933 80 L HN 0.057 nan 8.230 nan 0.000 0.449 81 R N 0.005 120.393 120.500 -0.186 0.000 2.153 81 R HA -0.053 4.287 4.340 -0.000 0.000 0.218 81 R C 1.344 177.536 176.300 -0.180 0.000 1.072 81 R CA 0.979 56.986 56.100 -0.154 0.000 0.990 81 R CB -0.189 30.037 30.300 -0.123 0.000 0.889 81 R HN 0.460 nan 8.270 nan 0.000 0.452 82 N N 0.111 118.669 118.700 -0.236 0.000 2.434 82 N HA 0.033 4.773 4.740 -0.000 0.000 0.196 82 N C 0.788 176.123 175.510 -0.292 0.000 1.183 82 N CA 0.152 53.062 53.050 -0.235 0.000 0.849 82 N CB 0.343 38.699 38.487 -0.218 0.000 0.992 82 N HN 0.163 nan 8.380 nan 0.000 0.460 83 L N -0.293 120.736 121.223 -0.324 0.000 2.685 83 L HA 0.083 4.423 4.340 -0.000 0.000 0.235 83 L C 0.691 177.437 176.870 -0.207 0.000 1.070 83 L CA 0.151 54.805 54.840 -0.311 0.000 0.888 83 L CB 0.003 41.804 42.059 -0.429 0.000 1.203 83 L HN 0.118 nan 8.230 nan 0.000 0.499 84 D N 0.589 120.884 120.400 -0.176 0.000 2.663 84 D HA 0.100 4.740 4.640 -0.000 0.000 0.243 84 D C 0.016 176.259 176.300 -0.095 0.000 1.218 84 D CA 0.290 54.218 54.000 -0.120 0.000 0.846 84 D CB 0.237 40.978 40.800 -0.099 0.000 1.014 84 D HN -0.039 nan 8.370 nan 0.000 0.476 96 S N 0.567 116.311 115.700 0.073 0.000 2.587 96 S HA 0.364 4.834 4.470 -0.000 0.000 0.260 96 S C 0.681 175.366 174.600 0.142 0.000 1.353 96 S CA -0.401 57.862 58.200 0.104 0.000 0.995 96 S CB 0.386 63.647 63.200 0.101 0.000 0.912 96 S HN 0.321 nan 8.310 nan 0.000 0.568 100 E N 1.555 121.876 120.200 0.201 0.000 2.216 100 E HA 0.094 4.444 4.350 -0.000 0.000 0.192 100 E C 1.949 178.680 176.600 0.219 0.000 0.988 100 E CA 0.896 57.413 56.400 0.195 0.000 0.834 100 E CB 0.196 30.006 29.700 0.183 0.000 0.772 100 E HN 0.291 nan 8.360 nan 0.000 0.479 101 A N 0.940 123.914 122.820 0.256 0.000 1.877 101 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 101 A C 2.116 179.850 177.584 0.251 0.000 1.186 101 A CA 1.366 53.548 52.037 0.242 0.000 0.620 101 A CB -0.834 18.322 19.000 0.260 0.000 0.822 101 A HN 0.300 nan 8.150 nan 0.000 0.443 102 Y N 0.730 121.127 120.300 0.162 0.000 2.242 102 Y HA -0.161 4.389 4.550 -0.000 0.000 0.291 102 Y C 2.342 178.372 175.900 0.216 0.000 1.137 102 Y CA 2.086 60.309 58.100 0.206 0.000 1.181 102 Y CB -0.241 38.322 38.460 0.170 0.000 0.989 102 Y HN 0.368 nan 8.280 nan 0.000 0.527 103 K N 0.188 120.664 120.400 0.127 0.000 2.057 103 K HA -0.276 4.044 4.320 -0.000 0.000 0.207 103 K C 2.077 178.630 176.600 -0.077 0.000 1.049 103 K CA 1.908 58.198 56.287 0.005 0.000 0.931 103 K CB -0.243 32.307 32.500 0.084 0.000 0.714 103 K HN 0.274 nan 8.250 nan 0.000 0.440 104 E N 0.222 120.415 120.200 -0.011 0.000 2.110 104 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 104 E C 1.664 178.175 176.600 -0.149 0.000 0.988 104 E CA 1.260 57.615 56.400 -0.075 0.000 0.804 104 E CB -0.383 29.325 29.700 0.013 0.000 0.745 104 E HN 0.420 nan 8.360 nan 0.000 0.458 105 F N 0.476 120.287 119.950 -0.231 0.000 2.051 105 F HA -0.059 4.468 4.527 -0.000 0.000 0.296 105 F C 0.929 176.480 175.800 -0.415 0.000 1.122 105 F CA 0.813 58.639 58.000 -0.289 0.000 1.201 105 F CB -0.604 38.283 39.000 -0.188 0.000 0.978 105 F HN -0.173 nan 8.300 nan 0.000 0.472 109 L N 1.945 122.713 121.223 -0.758 0.000 2.012 109 L HA 0.034 4.374 4.340 -0.000 0.000 0.210 109 L C 2.089 178.711 176.870 -0.414 0.000 1.073 109 L CA 2.607 57.009 54.840 -0.729 0.000 0.748 109 L CB -0.543 40.871 42.059 -1.075 0.000 0.891 109 L HN 0.321 nan 8.230 nan 0.000 0.431 110 A N -1.911 120.535 122.820 -0.623 0.000 2.119 110 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 110 A C 1.546 179.080 177.584 -0.084 0.000 1.153 110 A CA 0.791 52.607 52.037 -0.368 0.000 0.692 110 A CB -0.646 18.072 19.000 -0.471 0.000 0.799 110 A HN 0.422 nan 8.150 nan 0.000 0.458 111 S N -0.953 114.690 115.700 -0.095 0.000 2.549 111 S HA 0.065 4.535 4.470 -0.000 0.000 0.283 111 S C 0.857 175.548 174.600 0.152 0.000 1.320 111 S CA -0.426 57.789 58.200 0.026 0.000 1.058 111 S CB 0.141 63.326 63.200 -0.025 0.000 0.882 111 S HN 0.514 nan 8.310 nan 0.000 0.498 112 W N 4.557 125.866 121.300 0.015 0.000 2.379 112 W HA -0.120 4.540 4.660 -0.000 0.000 0.307 112 W C 0.989 177.549 176.519 0.069 0.000 1.200 112 W CA 1.834 59.206 57.345 0.045 0.000 1.297 112 W CB -0.773 28.705 29.460 0.029 0.000 1.140 112 W HN 0.784 nan 8.180 nan 0.000 0.507 113 D N 0.071 120.694 120.400 0.370 0.000 2.116 113 D HA -0.193 4.446 4.640 -0.000 0.000 0.193 113 D C 2.164 178.565 176.300 0.169 0.000 0.998 113 D CA 2.799 56.947 54.000 0.246 0.000 0.836 113 D CB -0.857 40.049 40.800 0.177 0.000 0.951 113 D HN 0.073 nan 8.370 nan 0.000 0.449 114 T N 0.726 115.373 114.554 0.156 0.000 2.720 114 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 114 T C 2.019 176.912 174.700 0.322 0.000 1.037 114 T CA 1.121 63.359 62.100 0.230 0.000 1.144 114 T CB -0.062 68.874 68.868 0.113 0.000 0.864 114 T HN 0.164 nan 8.240 nan 0.000 0.444 115 R N 0.379 120.988 120.500 0.182 0.000 2.075 115 R HA 0.045 4.385 4.340 -0.000 0.000 0.232 115 R C 2.718 179.056 176.300 0.063 0.000 1.126 115 R CA 1.139 57.278 56.100 0.065 0.000 0.963 115 R CB -0.219 30.005 30.300 -0.126 0.000 0.858 115 R HN 0.278 nan 8.270 nan 0.000 0.435 116 R N 1.283 121.754 120.500 -0.047 0.000 2.083 116 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 116 R C 1.692 178.008 176.300 0.026 0.000 1.137 116 R CA 1.874 57.951 56.100 -0.039 0.000 0.951 116 R CB 0.008 30.294 30.300 -0.024 0.000 0.851 116 R HN 0.236 nan 8.270 nan 0.000 0.434 117 E N -0.742 119.520 120.200 0.103 0.000 2.158 117 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 117 E C 1.577 178.154 176.600 -0.039 0.000 0.982 117 E CA 0.924 57.402 56.400 0.130 0.000 0.823 117 E CB -0.141 29.730 29.700 0.284 0.000 0.766 117 E HN 0.301 nan 8.360 nan 0.000 0.468 118 F N 0.046 119.768 119.950 -0.380 0.000 2.069 118 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 118 F C 1.522 176.961 175.800 -0.601 0.000 1.113 118 F CA 1.728 59.131 58.000 -0.995 0.000 1.214 118 F CB -0.531 37.967 39.000 -0.837 0.000 0.978 118 F HN 0.053 nan 8.300 nan 0.000 0.474 119 W N 0.618 121.640 121.300 -0.462 0.000 2.338 119 W HA -0.158 4.502 4.660 -0.000 0.000 0.304 119 W C 2.379 178.625 176.519 -0.455 0.000 1.212 119 W CA 1.090 58.125 57.345 -0.516 0.000 1.264 119 W CB -0.737 28.496 29.460 -0.379 0.000 1.142 119 W HN 0.007 nan 8.180 nan 0.000 0.512 120 L N 0.532 121.639 121.223 -0.192 0.000 2.349 120 L HA -0.215 4.125 4.340 -0.000 0.000 0.220 120 L C 2.497 179.353 176.870 -0.024 0.000 1.130 120 L CA 1.084 55.857 54.840 -0.113 0.000 0.791 120 L CB -0.529 41.486 42.059 -0.073 0.000 0.918 120 L HN 0.172 nan 8.230 nan 0.000 0.444 121 Q N -0.557 119.145 119.800 -0.162 0.000 2.219 121 Q HA 0.056 4.396 4.340 -0.000 0.000 0.209 121 Q C -0.015 175.874 176.000 -0.186 0.000 0.854 121 Q CA 0.103 55.822 55.803 -0.139 0.000 0.960 121 Q CB 0.603 29.253 28.738 -0.146 0.000 1.116 121 Q HN 0.124 nan 8.270 nan 0.000 0.500 122 T N 1.455 115.895 114.554 -0.191 0.000 2.795 122 T HA 0.152 4.501 4.350 -0.000 0.000 0.282 122 T C 0.363 175.089 174.700 0.043 0.000 0.980 122 T CA -0.540 61.459 62.100 -0.168 0.000 1.012 122 T CB 1.284 69.970 68.868 -0.304 0.000 0.936 122 T HN 0.106 nan 8.240 nan 0.000 0.457 123 D N 1.947 122.370 120.400 0.039 0.000 2.149 123 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 123 D C 1.505 177.859 176.300 0.091 0.000 0.990 123 D CA 1.316 55.349 54.000 0.055 0.000 0.839 123 D CB -0.093 40.732 40.800 0.043 0.000 0.948 123 D HN 0.691 nan 8.370 nan 0.000 0.460 124 Y N 0.649 120.977 120.300 0.046 0.000 2.002 124 Y HA -0.420 4.129 4.550 -0.000 0.000 0.268 124 Y C 2.499 178.457 175.900 0.097 0.000 1.177 124 Y CA 2.285 60.444 58.100 0.098 0.000 1.111 124 Y CB -0.662 37.924 38.460 0.210 0.000 0.952 124 Y HN 0.021 nan 8.280 nan 0.000 0.491 125 Y N 1.063 121.465 120.300 0.170 0.000 2.145 125 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 125 Y C 2.260 178.126 175.900 -0.056 0.000 1.145 125 Y CA 2.166 60.281 58.100 0.025 0.000 1.148 125 Y CB -0.490 38.048 38.460 0.130 0.000 0.981 125 Y HN 0.095 nan 8.280 nan 0.000 0.507 126 K N -0.093 120.247 120.400 -0.101 0.000 2.103 126 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 126 K C 1.986 178.437 176.600 -0.248 0.000 1.048 126 K CA 1.952 58.115 56.287 -0.206 0.000 0.930 126 K CB -0.245 32.231 32.500 -0.039 0.000 0.716 126 K HN 0.516 nan 8.250 nan 0.000 0.444 127 Q N 0.136 119.815 119.800 -0.200 0.000 2.436 127 Q HA -0.020 4.320 4.340 -0.000 0.000 0.209 127 Q C 0.545 176.402 176.000 -0.238 0.000 0.965 127 Q CA 0.641 56.335 55.803 -0.182 0.000 0.910 127 Q CB 0.238 28.889 28.738 -0.145 0.000 0.980 127 Q HN 0.175 nan 8.270 nan 0.000 0.491 131 G N 1.511 110.273 108.800 -0.064 0.000 2.179 131 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 131 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 131 G C 0.049 174.934 174.900 -0.025 0.000 0.977 131 G CA 0.498 45.574 45.100 -0.039 0.000 0.641 131 G HN 1.072 nan 8.290 nan 0.000 0.533 132 N N 0.629 119.313 118.700 -0.027 0.000 2.434 132 N HA 0.446 5.186 4.740 -0.000 0.000 0.272 132 N C 1.388 176.896 175.510 -0.004 0.000 1.040 132 N CA 0.629 53.670 53.050 -0.015 0.000 0.956 132 N CB 1.495 39.971 38.487 -0.018 0.000 1.108 132 N HN 0.155 nan 8.380 nan 0.000 0.481 133 S N 3.679 119.383 115.700 0.007 0.000 2.377 133 S HA -0.032 4.438 4.470 -0.000 0.000 0.223 133 S C 1.630 176.247 174.600 0.028 0.000 1.030 133 S CA 0.829 59.042 58.200 0.021 0.000 0.970 133 S CB -0.103 63.110 63.200 0.022 0.000 0.830 133 S HN 0.591 nan 8.310 nan 0.000 0.473 134 K N 1.052 121.464 120.400 0.020 0.000 2.026 134 K HA -0.001 4.319 4.320 -0.000 0.000 0.208 134 K C 2.229 178.841 176.600 0.021 0.000 1.048 134 K CA 1.404 57.704 56.287 0.021 0.000 0.929 134 K CB -0.758 31.750 32.500 0.014 0.000 0.713 134 K HN 0.449 nan 8.250 nan 0.000 0.439 135 A N 1.495 124.321 122.820 0.010 0.000 1.897 135 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 135 A C 1.697 179.290 177.584 0.014 0.000 1.181 135 A CA 1.771 53.810 52.037 0.003 0.000 0.620 135 A CB -0.426 18.566 19.000 -0.013 0.000 0.821 135 A HN 0.311 nan 8.150 nan 0.000 0.443 136 D N 0.407 120.819 120.400 0.020 0.000 2.149 136 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 136 D C 2.118 178.510 176.300 0.153 0.000 0.990 136 D CA 1.517 55.554 54.000 0.062 0.000 0.839 136 D CB -0.393 40.433 40.800 0.043 0.000 0.948 136 D HN 0.443 nan 8.370 nan 0.000 0.460 137 A N 0.839 123.718 122.820 0.098 0.000 1.930 137 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 137 A C 2.298 179.919 177.584 0.063 0.000 1.175 137 A CA 1.859 53.948 52.037 0.086 0.000 0.627 137 A CB -0.583 18.457 19.000 0.067 0.000 0.815 137 A HN 0.228 nan 8.150 nan 0.000 0.443 138 A N -0.441 122.408 122.820 0.048 0.000 1.930 138 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 138 A C 2.116 179.708 177.584 0.013 0.000 1.175 138 A CA 1.612 53.666 52.037 0.030 0.000 0.627 138 A CB -0.558 18.453 19.000 0.019 0.000 0.815 138 A HN 0.693 nan 8.150 nan 0.000 0.443 139 L N -0.834 120.408 121.223 0.031 0.000 2.093 139 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 139 L C 2.172 179.045 176.870 0.005 0.000 1.085 139 L CA 1.699 56.552 54.840 0.022 0.000 0.755 139 L CB -0.472 41.612 42.059 0.042 0.000 0.904 139 L HN 0.316 nan 8.230 nan 0.000 0.435 140 L N -0.117 121.137 121.223 0.052 0.000 2.042 140 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 140 L C 2.105 178.840 176.870 -0.226 0.000 1.076 140 L CA 2.325 57.049 54.840 -0.194 0.000 0.749 140 L CB -1.036 40.903 42.059 -0.201 0.000 0.893 140 L HN 0.505 nan 8.230 nan 0.000 0.432 141 D N -0.737 119.602 120.400 -0.101 0.000 2.097 141 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 141 D C 1.357 177.578 176.300 -0.131 0.000 0.989 141 D CA 0.901 54.857 54.000 -0.073 0.000 0.827 141 D CB -0.048 40.786 40.800 0.057 0.000 0.966 141 D HN 0.576 nan 8.370 nan 0.000 0.456 145 N N 1.874 120.454 118.700 -0.199 0.000 2.571 145 N HA 0.029 4.769 4.740 -0.000 0.000 0.189 145 N C 0.714 176.198 175.510 -0.044 0.000 1.154 145 N CA 0.890 53.896 53.050 -0.073 0.000 0.907 145 N CB -0.360 38.118 38.487 -0.014 0.000 0.977 145 N HN 0.524 nan 8.380 nan 0.000 0.449 146 N N 0.069 118.733 118.700 -0.060 0.000 2.398 146 N HA 0.161 4.901 4.740 -0.000 0.000 0.188 146 N C -0.270 175.267 175.510 0.044 0.000 1.122 146 N CA 0.065 53.111 53.050 -0.008 0.000 0.866 146 N CB 0.637 39.102 38.487 -0.036 0.000 0.970 146 N HN 0.101 nan 8.380 nan 0.000 0.462 147 I N 1.211 121.791 120.570 0.017 0.000 2.355 147 I HA 0.204 4.374 4.170 -0.000 0.000 0.288 147 I C -0.823 175.281 176.117 -0.021 0.000 0.999 147 I CA -0.544 60.718 61.300 -0.063 0.000 1.163 147 I CB 1.649 39.469 38.000 -0.300 0.000 1.316 147 I HN -0.142 nan 8.210 nan 0.000 0.454 148 Q N 5.629 125.440 119.800 0.019 0.000 2.327 148 Q HA 0.424 4.764 4.340 -0.000 0.000 0.270 148 Q C -1.079 174.985 176.000 0.107 0.000 1.022 148 Q CA -0.442 55.396 55.803 0.059 0.000 0.773 148 Q CB 2.394 31.149 28.738 0.030 0.000 1.251 148 Q HN 0.497 nan 8.270 nan 0.000 0.457 149 F N 3.334 123.286 119.950 0.003 0.000 2.399 149 F HA 0.658 5.185 4.527 -0.000 0.000 0.334 149 F C -0.968 174.840 175.800 0.012 0.000 1.097 149 F CA -0.963 57.042 58.000 0.007 0.000 1.076 149 F CB 0.671 39.668 39.000 -0.005 0.000 1.162 149 F HN 0.447 nan 8.300 nan 0.000 0.495 150 I N 7.644 127.610 120.570 -1.006 0.000 2.476 150 I HA 0.303 4.473 4.170 -0.000 0.000 0.281 150 I C -2.369 173.155 176.117 -0.987 0.000 1.040 150 I CA -2.045 58.825 61.300 -0.716 0.000 1.094 150 I CB 1.644 39.441 38.000 -0.338 0.000 1.219 150 I HN 0.414 nan 8.210 nan 0.000 0.450 151 P HA 0.117 nan 4.420 nan 0.000 0.271 151 P C 0.353 177.532 177.300 -0.202 0.000 1.216 151 P CA 0.059 62.951 63.100 -0.347 0.000 0.776 151 P CB 0.856 32.559 31.700 0.005 0.000 0.881 152 G N 1.548 110.277 108.800 -0.118 0.000 2.683 152 G HA2 0.181 4.141 3.960 -0.000 0.000 0.260 152 G HA3 0.181 4.141 3.960 -0.000 0.000 0.260 152 G C -0.721 174.105 174.900 -0.124 0.000 1.238 152 G CA -0.083 44.920 45.100 -0.161 0.000 0.934 152 G HN 0.612 nan 8.290 nan 0.000 0.534 153 D N -0.517 119.758 120.400 -0.209 0.000 2.616 153 D HA 0.171 4.811 4.640 -0.000 0.000 0.238 153 D C -0.160 176.043 176.300 -0.161 0.000 1.354 153 D CA -0.577 53.365 54.000 -0.097 0.000 0.970 153 D CB 1.220 41.992 40.800 -0.047 0.000 1.369 153 D HN 0.140 nan 8.370 nan 0.000 0.585 154 F N 1.354 121.331 119.950 0.045 0.000 2.661 154 F HA -0.067 4.460 4.527 0.000 0.000 0.298 154 F C 2.467 178.285 175.800 0.030 0.000 1.137 154 F CA 0.755 58.779 58.000 0.040 0.000 1.454 154 F CB 0.305 39.334 39.000 0.047 0.000 1.103 154 F HN 0.355 nan 8.300 nan 0.000 0.577 155 T N -0.974 113.669 114.554 0.148 0.000 2.746 155 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 155 T C 1.970 176.704 174.700 0.058 0.000 1.039 155 T CA 1.239 63.395 62.100 0.093 0.000 1.142 155 T CB -0.251 68.655 68.868 0.063 0.000 0.866 155 T HN 0.016 nan 8.240 nan 0.000 0.444 156 R N 1.479 121.990 120.500 0.019 0.000 2.240 156 R HA 0.422 4.762 4.340 -0.000 0.000 0.203 156 R C 1.282 177.564 176.300 -0.030 0.000 1.011 156 R CA 0.706 56.799 56.100 -0.012 0.000 1.007 156 R CB -0.777 29.501 30.300 -0.036 0.000 0.911 156 R HN 0.423 nan 8.270 nan 0.000 0.468 157 A N -1.071 121.717 122.820 -0.052 0.000 2.925 157 A HA -0.139 4.181 4.320 -0.000 0.000 0.265 157 A C -0.102 177.361 177.584 -0.202 0.000 1.419 157 A CA 0.725 52.713 52.037 -0.082 0.000 0.807 157 A CB -2.294 16.729 19.000 0.038 0.000 1.043 157 A HN 0.063 nan 8.150 nan 0.000 0.600 158 V N 1.059 120.801 119.914 -0.287 0.000 2.406 158 V HA 0.247 4.366 4.120 -0.000 0.000 0.272 158 V C 0.762 176.599 176.094 -0.429 0.000 1.043 158 V CA 0.012 62.154 62.300 -0.265 0.000 0.915 158 V CB 1.126 32.845 31.823 -0.173 0.000 0.988 158 V HN 0.641 nan 8.190 nan 0.000 0.466 159 N N 3.494 122.027 118.700 -0.277 0.000 2.483 159 N HA 0.207 4.947 4.740 -0.000 0.000 0.269 159 N C -0.519 174.950 175.510 -0.068 0.000 1.209 159 N CA -0.676 52.265 53.050 -0.181 0.000 0.969 159 N CB 0.477 38.956 38.487 -0.013 0.000 1.173 159 N HN 0.590 nan 8.380 nan 0.000 0.475 160 D N 0.348 120.793 120.400 0.075 0.000 2.472 160 D HA 0.084 4.724 4.640 -0.000 0.000 0.237 160 D C -0.124 176.226 176.300 0.083 0.000 1.141 160 D CA 0.650 54.702 54.000 0.086 0.000 0.875 160 D CB 0.469 41.523 40.800 0.423 0.000 1.192 160 D HN 0.523 nan 8.370 nan 0.000 0.450 161 S N -0.358 115.296 115.700 -0.078 0.000 2.533 161 S HA 0.510 4.980 4.470 -0.000 0.000 0.271 161 S C -1.042 173.541 174.600 -0.028 0.000 1.143 161 S CA -0.997 57.209 58.200 0.010 0.000 0.891 161 S CB 1.924 65.114 63.200 -0.016 0.000 1.105 161 S HN 0.288 nan 8.310 nan 0.000 0.468 162 V N 2.094 122.076 119.914 0.114 0.000 2.680 162 V HA 0.753 4.873 4.120 -0.000 0.000 0.309 162 V C -0.891 175.256 176.094 0.089 0.000 1.052 162 V CA -0.581 61.811 62.300 0.153 0.000 0.908 162 V CB 1.792 33.779 31.823 0.275 0.000 1.001 162 V HN 1.070 nan 8.190 nan 0.000 0.431 163 K N 4.905 125.340 120.400 0.057 0.000 2.259 163 K HA 0.706 5.026 4.320 -0.000 0.000 0.249 163 K C -1.833 174.780 176.600 0.021 0.000 0.942 163 K CA -0.811 55.497 56.287 0.036 0.000 0.816 163 K CB 2.041 34.554 32.500 0.022 0.000 1.155 163 K HN 0.703 nan 8.250 nan 0.000 0.428 164 L N 5.016 126.254 121.223 0.026 0.000 2.438 164 L HA 0.520 4.860 4.340 -0.000 0.000 0.270 164 L C -1.410 175.502 176.870 0.070 0.000 0.972 164 L CA -0.640 54.218 54.840 0.030 0.000 0.831 164 L CB 1.493 43.548 42.059 -0.008 0.000 1.273 164 L HN 0.615 nan 8.230 nan 0.000 0.405 165 I N 4.657 125.280 120.570 0.088 0.000 2.359 165 I HA 0.777 4.947 4.170 -0.000 0.000 0.294 165 I C 0.119 176.303 176.117 0.113 0.000 0.987 165 I CA -0.244 61.113 61.300 0.095 0.000 1.225 165 I CB 1.698 39.733 38.000 0.059 0.000 1.366 165 I HN 0.759 nan 8.210 nan 0.000 0.466 166 A N 4.606 127.510 122.820 0.141 0.000 2.567 166 A HA 0.490 4.810 4.320 -0.000 0.000 0.289 166 A C 0.211 177.964 177.584 0.282 0.000 1.177 166 A CA -0.558 51.570 52.037 0.151 0.000 0.694 166 A CB 1.157 20.131 19.000 -0.043 0.000 1.292 166 A HN 0.727 nan 8.150 nan 0.000 0.425 167 E N -0.379 120.032 120.200 0.353 0.000 2.285 167 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 167 E C 0.548 177.389 176.600 0.402 0.000 0.997 167 E CA 1.318 57.929 56.400 0.352 0.000 0.845 167 E CB 0.088 29.948 29.700 0.267 0.000 0.782 167 E HN 0.744 nan 8.360 nan 0.000 0.491 168 T N -4.032 110.633 114.554 0.185 0.000 2.901 168 T HA 0.604 4.954 4.350 -0.000 0.000 0.293 168 T C 0.859 175.254 174.700 -0.509 0.000 1.084 168 T CA -0.372 61.563 62.100 -0.276 0.000 1.008 168 T CB 1.901 70.657 68.868 -0.188 0.000 1.170 168 T HN -0.110 nan 8.240 nan 0.000 0.509 169 A N 1.219 123.355 122.820 -1.140 0.000 1.858 169 A HA 0.157 4.477 4.320 -0.000 0.000 0.216 169 A C -0.391 177.006 177.584 -0.311 0.000 1.190 169 A CA 1.519 53.136 52.037 -0.700 0.000 0.617 169 A CB -2.057 16.360 19.000 -0.971 0.000 0.827 169 A HN 0.730 nan 8.150 nan 0.000 0.443 170 P HA -0.148 nan 4.420 nan 0.000 0.215 170 P C 0.673 177.919 177.300 -0.089 0.000 1.153 170 P CA 1.463 64.476 63.100 -0.145 0.000 0.853 170 P CB -0.173 31.456 31.700 -0.119 0.000 0.788 171 D N -0.430 119.923 120.400 -0.079 0.000 2.123 171 D HA -0.156 4.483 4.640 -0.000 0.000 0.196 171 D C 1.960 178.213 176.300 -0.078 0.000 0.992 171 D CA 1.655 55.618 54.000 -0.062 0.000 0.833 171 D CB -0.488 40.286 40.800 -0.042 0.000 0.954 171 D HN 0.103 nan 8.370 nan 0.000 0.455 172 A N 1.370 124.161 122.820 -0.049 0.000 1.902 172 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 172 A C 2.007 179.586 177.584 -0.009 0.000 1.181 172 A CA 1.945 53.982 52.037 -0.000 0.000 0.623 172 A CB -0.711 18.332 19.000 0.073 0.000 0.818 172 A HN 0.212 nan 8.150 nan 0.000 0.443 173 N N 0.678 119.364 118.700 -0.024 0.000 2.028 173 N HA -0.182 4.558 4.740 -0.000 0.000 0.194 173 N C 1.503 177.005 175.510 -0.014 0.000 1.050 173 N CA 2.194 55.230 53.050 -0.024 0.000 0.848 173 N CB -0.472 37.992 38.487 -0.038 0.000 1.038 173 N HN 0.437 nan 8.380 nan 0.000 0.423 174 N N 0.233 118.926 118.700 -0.011 0.000 2.149 174 N HA -0.120 4.619 4.740 -0.000 0.000 0.188 174 N C 1.829 177.359 175.510 0.034 0.000 1.019 174 N CA 0.898 53.956 53.050 0.013 0.000 0.857 174 N CB -0.377 38.120 38.487 0.016 0.000 0.997 174 N HN 0.348 nan 8.380 nan 0.000 0.426 175 L N 0.219 121.452 121.223 0.016 0.000 2.056 175 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 175 L C 2.251 179.110 176.870 -0.018 0.000 1.078 175 L CA 0.456 55.328 54.840 0.053 0.000 0.749 175 L CB -0.363 41.690 42.059 -0.010 0.000 0.901 175 L HN 0.104 nan 8.230 nan 0.000 0.433 176 L N 0.113 121.316 121.223 -0.033 0.000 2.042 176 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 176 L C 2.684 179.566 176.870 0.021 0.000 1.076 176 L CA 1.769 56.594 54.840 -0.025 0.000 0.749 176 L CB -0.574 41.490 42.059 0.008 0.000 0.893 176 L HN 0.115 nan 8.230 nan 0.000 0.432 177 R N -1.190 119.337 120.500 0.044 0.000 2.081 177 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 177 R C 2.226 178.579 176.300 0.089 0.000 1.131 177 R CA 1.639 57.801 56.100 0.103 0.000 0.960 177 R CB -0.346 30.008 30.300 0.091 0.000 0.856 177 R HN 0.509 nan 8.270 nan 0.000 0.436 178 Q N -0.735 119.111 119.800 0.076 0.000 2.084 178 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 178 Q C 1.751 177.745 176.000 -0.010 0.000 0.978 178 Q CA 1.650 57.530 55.803 0.129 0.000 0.844 178 Q CB -0.183 28.724 28.738 0.282 0.000 0.898 178 Q HN 0.381 nan 8.270 nan 0.000 0.426 179 Y N 0.508 120.476 120.300 -0.552 0.000 2.200 179 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 179 Y C 2.012 177.677 175.900 -0.391 0.000 1.137 179 Y CA 0.972 58.442 58.100 -1.051 0.000 1.163 179 Y CB -0.253 37.280 38.460 -1.546 0.000 0.988 179 Y HN -0.159 nan 8.280 nan 0.000 0.518 180 V N 0.691 120.428 119.914 -0.295 0.000 2.282 180 V HA -0.389 3.731 4.120 -0.000 0.000 0.249 180 V C 2.690 178.655 176.094 -0.215 0.000 1.057 180 V CA 2.096 64.234 62.300 -0.270 0.000 1.032 180 V CB -1.600 30.160 31.823 -0.106 0.000 0.645 180 V HN 0.586 nan 8.190 nan 0.000 0.447 181 A N -1.018 121.763 122.820 -0.065 0.000 1.930 181 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 181 A C 2.094 179.684 177.584 0.010 0.000 1.175 181 A CA 1.880 53.933 52.037 0.027 0.000 0.627 181 A CB -0.681 18.375 19.000 0.093 0.000 0.815 181 A HN 0.518 nan 8.150 nan 0.000 0.443 182 F N 0.953 120.798 119.950 -0.175 0.000 2.102 182 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 182 F C 2.568 178.215 175.800 -0.256 0.000 1.105 182 F CA 1.268 59.169 58.000 -0.165 0.000 1.239 182 F CB -0.453 38.482 39.000 -0.109 0.000 0.991 182 F HN 0.254 nan 8.300 nan 0.000 0.474 183 A N -0.929 121.696 122.820 -0.326 0.000 1.883 183 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 183 A C 2.358 179.809 177.584 -0.223 0.000 1.186 183 A CA 2.060 53.837 52.037 -0.433 0.000 0.624 183 A CB -1.544 17.014 19.000 -0.736 0.000 0.822 183 A HN 0.460 nan 8.150 nan 0.000 0.444 184 S N -1.091 114.601 115.700 -0.014 0.000 2.359 184 S HA -0.277 4.193 4.470 -0.000 0.000 0.224 184 S C 2.245 176.757 174.600 -0.146 0.000 1.035 184 S CA 2.053 60.299 58.200 0.078 0.000 1.018 184 S CB -0.357 62.930 63.200 0.145 0.000 0.876 184 S HN 0.595 nan 8.310 nan 0.000 0.448 185 Q N 0.803 120.484 119.800 -0.198 0.000 2.124 185 Q HA 0.042 4.381 4.340 -0.000 0.000 0.202 185 Q C 2.188 178.007 176.000 -0.302 0.000 0.977 185 Q CA 1.603 57.250 55.803 -0.260 0.000 0.850 185 Q CB -0.249 28.355 28.738 -0.222 0.000 0.901 185 Q HN 0.562 nan 8.270 nan 0.000 0.429 186 R N -0.763 119.526 120.500 -0.351 0.000 2.092 186 R HA -0.000 4.339 4.340 -0.000 0.000 0.231 186 R C 2.192 178.370 176.300 -0.203 0.000 1.119 186 R CA 1.055 56.968 56.100 -0.311 0.000 0.970 186 R CB -0.362 29.714 30.300 -0.373 0.000 0.864 186 R HN 0.323 nan 8.270 nan 0.000 0.440 187 A N 1.078 123.780 122.820 -0.197 0.000 1.873 187 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 187 A C 2.349 179.829 177.584 -0.173 0.000 1.186 187 A CA 1.588 53.547 52.037 -0.131 0.000 0.616 187 A CB -0.738 18.226 19.000 -0.060 0.000 0.823 187 A HN 0.379 nan 8.150 nan 0.000 0.442 188 A N -0.238 122.340 122.820 -0.404 0.000 1.883 188 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 188 A C 2.456 179.855 177.584 -0.308 0.000 1.186 188 A CA 2.276 53.853 52.037 -0.767 0.000 0.624 188 A CB -1.042 17.189 19.000 -1.282 0.000 0.822 188 A HN 0.482 nan 8.150 nan 0.000 0.444 189 S N -1.084 114.493 115.700 -0.205 0.000 2.359 189 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 189 S C 1.968 176.558 174.600 -0.017 0.000 1.035 189 S CA 1.268 59.416 58.200 -0.086 0.000 1.018 189 S CB -0.697 62.450 63.200 -0.089 0.000 0.876 189 S HN 0.775 nan 8.310 nan 0.000 0.448 190 H N 1.532 120.550 119.070 -0.087 0.000 2.319 190 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 190 H C 2.034 177.372 175.328 0.016 0.000 1.092 190 H CA 1.530 57.555 56.048 -0.038 0.000 1.302 190 H CB -0.340 29.390 29.762 -0.054 0.000 1.373 190 H HN 0.315 nan 8.280 nan 0.000 0.497 191 L N 0.451 121.690 121.223 0.026 0.000 2.017 191 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 191 L C 2.422 179.389 176.870 0.161 0.000 1.073 191 L CA 1.581 56.457 54.840 0.060 0.000 0.745 191 L CB -0.557 41.485 42.059 -0.028 0.000 0.894 191 L HN 0.363 nan 8.230 nan 0.000 0.432 192 N N -0.322 118.478 118.700 0.167 0.000 2.104 192 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 192 N C 1.415 176.965 175.510 0.066 0.000 1.024 192 N CA 1.321 54.479 53.050 0.181 0.000 0.853 192 N CB -0.100 38.478 38.487 0.152 0.000 1.008 192 N HN 0.290 nan 8.380 nan 0.000 0.424 193 D N 0.840 121.230 120.400 -0.017 0.000 2.104 193 D HA -0.137 4.502 4.640 -0.000 0.000 0.194 193 D C 1.897 178.158 176.300 -0.064 0.000 0.994 193 D CA 0.940 54.906 54.000 -0.056 0.000 0.830 193 D CB -0.164 40.578 40.800 -0.097 0.000 0.959 193 D HN 0.195 nan 8.370 nan 0.000 0.452 194 E N 0.345 120.465 120.200 -0.133 0.000 2.038 194 E HA -0.173 4.176 4.350 -0.000 0.000 0.195 194 E C 2.242 178.868 176.600 0.044 0.000 1.000 194 E CA 0.376 56.733 56.400 -0.071 0.000 0.803 194 E CB -0.561 29.090 29.700 -0.081 0.000 0.750 194 E HN 0.231 nan 8.360 nan 0.000 0.448 195 L N 1.630 122.917 121.223 0.106 0.000 1.970 195 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 195 L C 2.421 179.373 176.870 0.136 0.000 1.071 195 L CA 2.208 57.134 54.840 0.143 0.000 0.751 195 L CB -0.607 41.554 42.059 0.169 0.000 0.889 195 L HN -0.023 nan 8.230 nan 0.000 0.432 196 K N -0.682 119.757 120.400 0.065 0.000 2.052 196 K HA -0.200 4.120 4.320 -0.000 0.000 0.215 196 K C 1.885 178.541 176.600 0.093 0.000 1.053 196 K CA 2.104 58.407 56.287 0.027 0.000 0.934 196 K CB -0.958 31.538 32.500 -0.007 0.000 0.717 196 K HN 0.511 nan 8.250 nan 0.000 0.450 197 G N -0.970 107.873 108.800 0.072 0.000 2.464 197 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.217 197 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.217 197 G C 1.471 176.426 174.900 0.091 0.000 1.138 197 G CA 0.648 45.790 45.100 0.069 0.000 0.793 197 G HN 0.446 nan 8.290 nan 0.000 0.539 198 A N 0.155 123.041 122.820 0.110 0.000 1.930 198 A HA 0.085 4.404 4.320 -0.000 0.000 0.215 198 A C 2.076 179.746 177.584 0.143 0.000 1.176 198 A CA 1.141 53.238 52.037 0.100 0.000 0.632 198 A CB -0.634 18.415 19.000 0.081 0.000 0.819 198 A HN 0.478 nan 8.150 nan 0.000 0.445 199 W N 1.154 122.457 121.300 0.004 0.000 2.355 199 W HA -0.208 4.452 4.660 0.000 0.000 0.309 199 W C 2.298 178.824 176.519 0.011 0.000 1.206 199 W CA 2.240 59.594 57.345 0.016 0.000 1.284 199 W CB -0.602 28.872 29.460 0.024 0.000 1.145 199 W HN 0.404 nan 8.180 nan 0.000 0.502 200 A N 0.887 123.905 122.820 0.331 0.000 1.908 200 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 200 A C 2.225 179.868 177.584 0.099 0.000 1.181 200 A CA 2.964 55.122 52.037 0.203 0.000 0.627 200 A CB -1.312 17.771 19.000 0.139 0.000 0.818 200 A HN 0.316 nan 8.150 nan 0.000 0.445 201 A N -0.191 122.672 122.820 0.072 0.000 1.865 201 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 201 A C 2.195 179.776 177.584 -0.004 0.000 1.191 201 A CA 2.204 54.258 52.037 0.029 0.000 0.623 201 A CB -0.489 18.525 19.000 0.023 0.000 0.826 201 A HN 0.461 nan 8.150 nan 0.000 0.444 202 R N -0.356 120.124 120.500 -0.034 0.000 2.120 202 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 202 R C 2.078 178.313 176.300 -0.109 0.000 1.123 202 R CA 2.341 58.380 56.100 -0.103 0.000 0.975 202 R CB -1.176 29.012 30.300 -0.186 0.000 0.866 202 R HN 0.511 nan 8.270 nan 0.000 0.446 203 T N 0.435 114.942 114.554 -0.077 0.000 2.737 203 T HA -0.054 4.296 4.350 -0.000 0.000 0.265 203 T C 1.774 176.462 174.700 -0.019 0.000 1.038 203 T CA 1.632 63.703 62.100 -0.047 0.000 1.144 203 T CB -0.167 68.731 68.868 0.050 0.000 0.866 203 T HN 0.171 nan 8.240 nan 0.000 0.434 204 I N 0.467 121.037 120.570 0.000 0.000 2.315 204 I HA -0.088 4.082 4.170 -0.000 0.000 0.248 204 I C 1.931 178.041 176.117 -0.013 0.000 1.117 204 I CA 0.766 62.067 61.300 0.002 0.000 1.404 204 I CB -0.332 37.676 38.000 0.012 0.000 1.071 204 I HN 0.319 nan 8.210 nan 0.000 0.419 208 A N 1.234 124.054 122.820 -0.000 0.000 2.016 208 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 208 A C 1.852 179.447 177.584 0.017 0.000 1.162 208 A CA 1.484 53.527 52.037 0.010 0.000 0.662 208 A CB -0.268 18.735 19.000 0.006 0.000 0.812 208 A HN 0.411 nan 8.150 nan 0.000 0.450 209 Q N -0.072 119.733 119.800 0.007 0.000 2.079 209 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 209 Q C 1.817 177.845 176.000 0.048 0.000 0.974 209 Q CA 1.810 57.623 55.803 0.017 0.000 0.840 209 Q CB -0.142 28.593 28.738 -0.004 0.000 0.898 209 Q HN 0.371 nan 8.270 nan 0.000 0.430 210 V N 1.082 121.020 119.914 0.041 0.000 2.358 210 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 210 V C 2.292 178.474 176.094 0.147 0.000 1.047 210 V CA 1.968 64.324 62.300 0.094 0.000 1.035 210 V CB -0.467 31.356 31.823 0.001 0.000 0.658 210 V HN 0.278 nan 8.190 nan 0.000 0.452 211 K N 0.236 120.689 120.400 0.088 0.000 2.009 211 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 211 K C 2.329 178.978 176.600 0.081 0.000 1.049 211 K CA 1.669 58.005 56.287 0.081 0.000 0.929 211 K CB -0.298 32.230 32.500 0.048 0.000 0.714 211 K HN 0.278 nan 8.250 nan 0.000 0.440 212 R N 0.070 120.610 120.500 0.066 0.000 2.091 212 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 212 R C 2.470 178.817 176.300 0.077 0.000 1.136 212 R CA 1.803 57.937 56.100 0.057 0.000 0.959 212 R CB -0.218 30.107 30.300 0.042 0.000 0.856 212 R HN 0.395 nan 8.270 nan 0.000 0.437 213 Q N 0.197 120.067 119.800 0.117 0.000 2.135 213 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 213 Q C 1.805 177.895 176.000 0.150 0.000 0.981 213 Q CA 1.532 57.430 55.803 0.159 0.000 0.856 213 Q CB 0.014 28.917 28.738 0.275 0.000 0.902 213 Q HN 0.448 nan 8.270 nan 0.000 0.425 214 E N 0.044 120.345 120.200 0.168 0.000 2.150 214 E HA -0.189 4.160 4.350 -0.000 0.000 0.193 214 E C 1.781 178.417 176.600 0.060 0.000 0.985 214 E CA 0.735 57.229 56.400 0.157 0.000 0.814 214 E CB 0.152 29.947 29.700 0.160 0.000 0.752 214 E HN 0.147 nan 8.360 nan 0.000 0.466 215 E N 0.301 120.531 120.200 0.049 0.000 2.107 215 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 215 E C 1.899 178.501 176.600 0.002 0.000 0.982 215 E CA 0.555 56.968 56.400 0.023 0.000 0.809 215 E CB -0.039 29.677 29.700 0.027 0.000 0.756 215 E HN 0.028 nan 8.360 nan 0.000 0.459 216 V N 0.972 120.887 119.914 0.003 0.000 2.261 216 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 216 V C 2.415 178.474 176.094 -0.059 0.000 1.047 216 V CA 1.969 64.260 62.300 -0.016 0.000 1.015 216 V CB -1.073 30.748 31.823 -0.002 0.000 0.642 216 V HN 0.411 nan 8.190 nan 0.000 0.446 217 A N -0.672 122.076 122.820 -0.120 0.000 1.940 217 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 217 A C 2.370 179.846 177.584 -0.180 0.000 1.176 217 A CA 2.123 54.002 52.037 -0.262 0.000 0.631 217 A CB -0.489 18.131 19.000 -0.633 0.000 0.814 217 A HN 0.480 nan 8.150 nan 0.000 0.446 218 K N -0.421 119.912 120.400 -0.111 0.000 2.155 218 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 218 K C 2.135 178.763 176.600 0.047 0.000 1.052 218 K CA 1.005 57.273 56.287 -0.031 0.000 0.948 218 K CB -0.242 32.244 32.500 -0.024 0.000 0.728 218 K HN 0.395 nan 8.250 nan 0.000 0.448 219 A N 1.336 124.163 122.820 0.011 0.000 1.898 219 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 219 A C 2.045 179.634 177.584 0.007 0.000 1.181 219 A CA 1.092 53.136 52.037 0.012 0.000 0.620 219 A CB -0.439 18.560 19.000 -0.001 0.000 0.819 219 A HN 0.271 nan 8.150 nan 0.000 0.442 220 I N -1.843 118.723 120.570 -0.007 0.000 2.226 220 I HA -0.271 3.898 4.170 -0.000 0.000 0.245 220 I C 2.459 178.578 176.117 0.002 0.000 1.100 220 I CA 1.767 63.056 61.300 -0.018 0.000 1.374 220 I CB -0.424 37.550 38.000 -0.043 0.000 1.057 220 I HN 0.549 nan 8.210 nan 0.000 0.413 221 Y N 1.965 122.201 120.300 -0.107 0.000 2.145 221 Y HA -0.296 4.254 4.550 -0.000 0.000 0.286 221 Y C 2.196 178.056 175.900 -0.067 0.000 1.145 221 Y CA 1.798 59.839 58.100 -0.098 0.000 1.148 221 Y CB -0.279 38.108 38.460 -0.122 0.000 0.981 221 Y HN 0.167 nan 8.280 nan 0.000 0.507 222 D N 0.039 120.429 120.400 -0.017 0.000 2.123 222 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 222 D C 2.248 178.468 176.300 -0.133 0.000 0.992 222 D CA 1.403 55.345 54.000 -0.096 0.000 0.833 222 D CB -0.397 40.408 40.800 0.009 0.000 0.954 222 D HN 0.361 nan 8.370 nan 0.000 0.455 223 R N 0.404 120.851 120.500 -0.088 0.000 2.073 223 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 223 R C 1.425 177.659 176.300 -0.109 0.000 1.134 223 R CA 0.676 56.729 56.100 -0.079 0.000 0.952 223 R CB 0.140 30.409 30.300 -0.052 0.000 0.850 223 R HN 0.018 nan 8.270 nan 0.000 0.433 227 S N 0.393 116.044 115.700 -0.081 0.000 2.447 227 S HA 0.062 4.532 4.470 -0.000 0.000 0.233 227 S C 1.736 176.300 174.600 -0.060 0.000 1.006 227 S CA 0.927 59.090 58.200 -0.063 0.000 0.957 227 S CB -0.377 62.786 63.200 -0.061 0.000 0.773 227 S HN 0.408 nan 8.310 nan 0.000 0.507 228 I N 0.882 121.408 120.570 -0.074 0.000 2.703 228 I HA 0.022 4.192 4.170 -0.000 0.000 0.259 228 I C 2.632 178.717 176.117 -0.053 0.000 1.151 228 I CA 0.688 61.950 61.300 -0.063 0.000 1.470 228 I CB -0.258 37.698 38.000 -0.073 0.000 1.112 228 I HN 0.330 nan 8.210 nan 0.000 0.437 229 E N 0.804 120.969 120.200 -0.058 0.000 2.058 229 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 229 E C 0.828 177.407 176.600 -0.035 0.000 0.997 229 E CA 0.987 57.360 56.400 -0.045 0.000 0.801 229 E CB 0.058 29.730 29.700 -0.046 0.000 0.746 229 E HN 0.545 nan 8.360 nan 0.000 0.450 267 A N 0.513 123.329 122.820 -0.007 0.000 1.930 267 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 267 A C 1.845 179.427 177.584 -0.004 0.000 1.176 267 A CA 1.305 53.340 52.037 -0.004 0.000 0.632 267 A CB -0.172 18.827 19.000 -0.002 0.000 0.819 267 A HN 0.239 nan 8.150 nan 0.000 0.445 268 R N -0.298 120.196 120.500 -0.009 0.000 2.127 268 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 268 R C 1.811 178.101 176.300 -0.017 0.000 1.134 268 R CA 1.543 57.636 56.100 -0.012 0.000 0.975 268 R CB -0.930 29.359 30.300 -0.018 0.000 0.865 268 R HN 0.476 nan 8.270 nan 0.000 0.447 269 L N 0.670 121.880 121.223 -0.021 0.000 1.976 269 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 269 L C 1.790 178.655 176.870 -0.009 0.000 1.071 269 L CA 2.005 56.829 54.840 -0.027 0.000 0.746 269 L CB -0.382 41.661 42.059 -0.027 0.000 0.890 269 L HN 0.274 nan 8.230 nan 0.000 0.432 270 E N -0.865 119.335 120.200 -0.000 0.000 2.153 270 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 270 E C 1.896 178.508 176.600 0.021 0.000 0.988 270 E CA 1.220 57.627 56.400 0.011 0.000 0.811 270 E CB -0.238 29.467 29.700 0.008 0.000 0.746 270 E HN 0.491 nan 8.360 nan 0.000 0.466 271 N N 0.495 119.205 118.700 0.017 0.000 2.142 271 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 271 N C 1.605 177.141 175.510 0.043 0.000 1.023 271 N CA 0.575 53.639 53.050 0.024 0.000 0.852 271 N CB 0.004 38.500 38.487 0.015 0.000 0.998 271 N HN 0.063 nan 8.380 nan 0.000 0.424 272 L N 0.854 122.101 121.223 0.040 0.000 2.095 272 L HA 0.054 4.394 4.340 -0.000 0.000 0.204 272 L C 1.993 178.965 176.870 0.170 0.000 1.080 272 L CA 1.489 56.378 54.840 0.083 0.000 0.759 272 L CB -0.700 41.353 42.059 -0.010 0.000 0.914 272 L HN 0.218 nan 8.230 nan 0.000 0.439 273 Q N -1.037 118.823 119.800 0.101 0.000 2.443 273 Q HA -0.164 4.176 4.340 -0.000 0.000 0.213 273 Q C 1.541 177.618 176.000 0.129 0.000 0.982 273 Q CA 1.308 57.191 55.803 0.132 0.000 0.894 273 Q CB 0.034 28.809 28.738 0.060 0.000 0.947 273 Q HN 0.676 nan 8.270 nan 0.000 0.480 274 A N -1.499 121.379 122.820 0.097 0.000 2.211 274 A HA 0.118 4.438 4.320 -0.000 0.000 0.208 274 A C 1.488 179.098 177.584 0.044 0.000 1.250 274 A CA -0.016 52.056 52.037 0.058 0.000 0.935 274 A CB 0.291 19.316 19.000 0.040 0.000 0.982 274 A HN 0.251 nan 8.150 nan 0.000 0.490 275 V N -0.312 119.638 119.914 0.059 0.000 2.951 275 V HA 0.353 4.473 4.120 -0.000 0.000 0.255 275 V C 1.304 177.390 176.094 -0.013 0.000 1.088 275 V CA 1.672 63.994 62.300 0.036 0.000 1.109 275 V CB -0.655 31.198 31.823 0.049 0.000 0.724 275 V HN 1.328 nan 8.190 nan 0.000 0.471 276 G N 0.578 109.334 108.800 -0.073 0.000 2.796 276 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.226 276 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.226 276 G C -2.589 172.064 174.900 -0.412 0.000 1.381 276 G CA -0.383 44.498 45.100 -0.364 0.000 0.867 276 G HN 0.403 nan 8.290 nan 0.000 0.552 277 P HA 0.515 nan 4.420 nan 0.000 0.271 277 P C 0.083 177.030 177.300 -0.589 0.000 1.218 277 P CA 0.563 63.350 63.100 -0.521 0.000 0.780 277 P CB 0.927 32.245 31.700 -0.637 0.000 0.901 278 A N 2.828 125.381 122.820 -0.445 0.000 2.327 278 A HA 0.583 4.903 4.320 -0.000 0.000 0.283 278 A C -0.771 176.493 177.584 -0.533 0.000 1.127 278 A CA -0.228 51.606 52.037 -0.338 0.000 0.810 278 A CB -0.277 18.642 19.000 -0.136 0.000 1.066 278 A HN 0.449 nan 8.150 nan 0.000 0.492 279 F N 1.652 121.556 119.950 -0.077 0.000 2.507 279 F HA 0.297 4.824 4.527 -0.000 0.000 0.325 279 F C 0.424 176.231 175.800 0.011 0.000 1.116 279 F CA -0.700 57.243 58.000 -0.094 0.000 0.930 279 F CB 1.926 40.847 39.000 -0.131 0.000 1.146 279 F HN 0.735 nan 8.300 nan 0.000 0.447 280 D N 2.755 123.297 120.400 0.237 0.000 2.358 280 D HA 0.026 4.666 4.640 -0.000 0.000 0.244 280 D C 1.233 177.647 176.300 0.190 0.000 1.163 280 D CA -0.488 53.611 54.000 0.165 0.000 0.945 280 D CB 1.040 41.907 40.800 0.112 0.000 1.152 280 D HN 0.503 nan 8.370 nan 0.000 0.451 281 L N 0.423 121.716 121.223 0.117 0.000 2.081 281 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 281 L C 1.590 178.507 176.870 0.078 0.000 1.080 281 L CA 1.914 56.805 54.840 0.085 0.000 0.754 281 L CB -0.803 41.286 42.059 0.050 0.000 0.893 281 L HN 0.485 nan 8.230 nan 0.000 0.433 282 D N -1.923 118.529 120.400 0.087 0.000 2.182 282 D HA -0.271 4.369 4.640 -0.000 0.000 0.201 282 D C 1.923 178.276 176.300 0.088 0.000 0.986 282 D CA 1.403 55.444 54.000 0.069 0.000 0.847 282 D CB 0.040 40.882 40.800 0.070 0.000 0.942 282 D HN 0.556 nan 8.370 nan 0.000 0.467 283 Y N 1.862 122.178 120.300 0.027 0.000 2.163 283 Y HA -0.168 4.381 4.550 -0.000 0.000 0.288 283 Y C 1.914 177.771 175.900 -0.073 0.000 1.136 283 Y CA 1.587 59.682 58.100 -0.008 0.000 1.147 283 Y CB -0.219 38.273 38.460 0.053 0.000 0.987 283 Y HN -0.140 nan 8.280 nan 0.000 0.509 284 D N -0.078 120.277 120.400 -0.075 0.000 2.117 284 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 284 D C 2.054 178.250 176.300 -0.174 0.000 0.982 284 D CA 1.586 55.476 54.000 -0.183 0.000 0.828 284 D CB -0.287 40.498 40.800 -0.026 0.000 0.967 284 D HN 0.569 nan 8.370 nan 0.000 0.464 285 Q N 0.329 120.072 119.800 -0.095 0.000 2.124 285 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 285 Q C 1.789 177.718 176.000 -0.118 0.000 0.977 285 Q CA 0.880 56.633 55.803 -0.084 0.000 0.850 285 Q CB -0.042 28.667 28.738 -0.048 0.000 0.901 285 Q HN 0.199 nan 8.270 nan 0.000 0.429 286 N N 0.373 118.984 118.700 -0.149 0.000 2.188 286 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 286 N C 1.577 176.963 175.510 -0.206 0.000 1.018 286 N CA 0.883 53.838 53.050 -0.159 0.000 0.858 286 N CB -0.123 38.283 38.487 -0.136 0.000 0.989 286 N HN 0.053 nan 8.380 nan 0.000 0.426 287 R N 1.116 121.422 120.500 -0.323 0.000 2.073 287 R HA 0.129 4.469 4.340 -0.000 0.000 0.234 287 R C 0.787 176.971 176.300 -0.194 0.000 1.134 287 R CA 1.005 56.904 56.100 -0.334 0.000 0.952 287 R CB -0.780 29.209 30.300 -0.518 0.000 0.850 287 R HN 0.217 nan 8.270 nan 0.000 0.433 291 N N -0.072 118.610 118.700 -0.031 0.000 2.021 291 N HA -0.267 4.473 4.740 -0.000 0.000 0.198 291 N C 1.474 177.004 175.510 0.033 0.000 1.041 291 N CA 2.650 55.695 53.050 -0.008 0.000 0.862 291 N CB -0.110 38.363 38.487 -0.023 0.000 1.048 291 N HN 0.373 nan 8.380 nan 0.000 0.427 292 T N 0.449 115.029 114.554 0.044 0.000 2.788 292 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 292 T C 1.831 176.643 174.700 0.187 0.000 1.044 292 T CA 0.620 62.767 62.100 0.078 0.000 1.139 292 T CB -0.167 68.733 68.868 0.053 0.000 0.867 292 T HN -0.016 nan 8.240 nan 0.000 0.454 293 L N 1.997 123.308 121.223 0.146 0.000 2.017 293 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 293 L C 2.360 179.456 176.870 0.378 0.000 1.073 293 L CA 1.774 56.722 54.840 0.180 0.000 0.745 293 L CB -1.599 40.413 42.059 -0.077 0.000 0.894 293 L HN 0.462 nan 8.230 nan 0.000 0.432 294 N N -1.256 117.554 118.700 0.184 0.000 2.205 294 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 294 N C 1.821 177.410 175.510 0.131 0.000 1.015 294 N CA 1.010 54.145 53.050 0.140 0.000 0.862 294 N CB 0.041 38.567 38.487 0.064 0.000 0.986 294 N HN 0.121 nan 8.380 nan 0.000 0.429 295 V N 0.505 120.494 119.914 0.126 0.000 2.392 295 V HA -0.109 4.011 4.120 -0.000 0.000 0.249 295 V C 1.218 177.329 176.094 0.027 0.000 1.059 295 V CA 1.351 63.688 62.300 0.062 0.000 1.051 295 V CB -1.305 30.542 31.823 0.040 0.000 0.658 295 V HN 0.612 nan 8.190 nan 0.000 0.455 296 G N 0.262 109.141 108.800 0.130 0.000 2.758 296 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.686 296 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.686 296 G C -2.741 171.751 174.900 -0.681 0.000 1.389 296 G CA -0.458 44.514 45.100 -0.214 0.000 0.845 296 G HN 0.348 nan 8.290 nan 0.000 0.572 297 P HA 0.417 nan 4.420 nan 0.000 0.276 297 P C 0.437 177.406 177.300 -0.551 0.000 1.244 297 P CA 0.181 62.540 63.100 -1.235 0.000 0.801 297 P CB 0.784 31.661 31.700 -1.371 0.000 1.006 298 T N -0.420 113.906 114.554 -0.380 0.000 2.723 298 T HA 0.390 4.740 4.350 -0.000 0.000 0.297 298 T C 0.166 174.774 174.700 -0.154 0.000 0.925 298 T CA -0.609 61.363 62.100 -0.212 0.000 1.030 298 T CB -0.869 67.910 68.868 -0.148 0.000 0.905 298 T HN 0.125 nan 8.240 nan 0.000 0.502 299 L N 4.263 125.417 121.223 -0.115 0.000 2.363 299 L HA 0.340 4.680 4.340 -0.000 0.000 0.286 299 L C 0.585 177.458 176.870 0.006 0.000 1.106 299 L CA -0.426 54.387 54.840 -0.045 0.000 0.859 299 L CB 0.064 42.094 42.059 -0.048 0.000 1.223 299 L HN 0.660 nan 8.230 nan 0.000 0.446 300 D N 5.980 126.414 120.400 0.057 0.000 2.359 300 D HA 0.236 4.876 4.640 -0.000 0.000 0.230 300 D C -1.863 174.565 176.300 0.212 0.000 1.118 300 D CA -2.024 52.039 54.000 0.105 0.000 0.844 300 D CB 1.724 42.577 40.800 0.088 0.000 1.059 300 D HN 0.209 nan 8.370 nan 0.000 0.493 301 P HA 0.218 nan 4.420 nan 0.000 0.258 301 P C 0.541 177.867 177.300 0.043 0.000 1.416 301 P CA -0.068 63.079 63.100 0.077 0.000 0.927 301 P CB 0.408 32.117 31.700 0.015 0.000 1.444 302 R N -0.283 120.297 120.500 0.134 0.000 2.317 302 R HA 0.211 4.551 4.340 -0.000 0.000 0.208 302 R C 0.693 177.050 176.300 0.095 0.000 0.914 302 R CA 0.094 56.245 56.100 0.085 0.000 1.060 302 R CB -0.556 29.797 30.300 0.089 0.000 1.015 302 R HN 0.294 nan 8.270 nan 0.000 0.498 303 F N -0.965 118.955 119.950 -0.050 0.000 2.422 303 F HA 0.475 5.002 4.527 -0.000 0.000 0.333 303 F C 0.063 175.808 175.800 -0.091 0.000 1.095 303 F CA -1.296 56.665 58.000 -0.065 0.000 1.038 303 F CB 0.851 39.823 39.000 -0.047 0.000 1.156 303 F HN -0.253 nan 8.300 nan 0.000 0.483 304 Q N 1.268 121.069 119.800 0.001 0.000 2.260 304 Q HA 0.291 4.631 4.340 -0.000 0.000 0.242 304 Q C -0.196 175.739 176.000 -0.109 0.000 0.932 304 Q CA -0.322 55.379 55.803 -0.169 0.000 0.891 304 Q CB 1.727 30.274 28.738 -0.318 0.000 1.222 304 Q HN 1.025 nan 8.270 nan 0.000 0.453 305 T N 2.155 116.606 114.554 -0.173 0.000 3.144 305 T HA 0.200 4.550 4.350 -0.000 0.000 0.290 305 T C -1.650 173.013 174.700 -0.063 0.000 0.966 305 T CA -0.129 61.949 62.100 -0.037 0.000 0.907 305 T CB 0.214 69.064 68.868 -0.030 0.000 1.152 305 T HN 0.574 nan 8.240 nan 0.000 0.532 306 Y N -0.002 120.043 120.300 -0.426 0.000 2.689 306 Y HA 0.763 5.313 4.550 -0.000 0.000 0.333 306 Y C -1.251 174.416 175.900 -0.388 0.000 1.208 306 Y CA -1.897 55.894 58.100 -0.515 0.000 1.055 306 Y CB 0.768 38.362 38.460 -1.444 0.000 1.304 306 Y HN 0.069 nan 8.280 nan 0.000 0.455 307 R N 0.162 120.460 120.500 -0.336 0.000 2.795 307 R HA 0.608 4.948 4.340 -0.000 0.000 0.275 307 R C -2.139 174.180 176.300 0.032 0.000 0.981 307 R CA -0.950 54.946 56.100 -0.340 0.000 0.917 307 R CB 1.392 31.558 30.300 -0.223 0.000 1.202 307 R HN 0.628 nan 8.270 nan 0.000 0.469 308 Y N 2.113 122.488 120.300 0.125 0.000 2.377 308 Y HA 0.182 4.731 4.550 -0.000 0.000 0.330 308 Y C 1.010 176.961 175.900 0.084 0.000 1.108 308 Y CA -0.590 57.609 58.100 0.165 0.000 1.308 308 Y CB 1.066 39.617 38.460 0.151 0.000 1.216 308 Y HN 0.542 nan 8.280 nan 0.000 0.518 309 L N 2.251 123.642 121.223 0.280 0.000 2.408 309 L HA 0.256 4.596 4.340 -0.000 0.000 0.215 309 L C 0.710 177.651 176.870 0.119 0.000 1.081 309 L CA 0.282 55.215 54.840 0.155 0.000 0.840 309 L CB 0.291 42.420 42.059 0.116 0.000 1.002 309 L HN 0.398 nan 8.230 nan 0.000 0.468 310 R N 0.399 120.978 120.500 0.133 0.000 2.502 310 R HA 0.355 4.695 4.340 -0.000 0.000 0.298 310 R C -1.093 175.144 176.300 -0.105 0.000 1.018 310 R CA -0.288 55.829 56.100 0.028 0.000 0.899 310 R CB 1.678 31.997 30.300 0.031 0.000 1.181 310 R HN -0.176 nan 8.270 nan 0.000 0.444 311 T N 5.815 120.203 114.554 -0.276 0.000 2.909 311 T HA 0.298 4.648 4.350 -0.000 0.000 0.289 311 T C -2.476 172.022 174.700 -0.338 0.000 1.005 311 T CA -1.279 60.433 62.100 -0.646 0.000 1.084 311 T CB 1.361 69.918 68.868 -0.518 0.000 0.975 311 T HN 0.446 nan 8.240 nan 0.000 0.509 312 P HA 0.179 nan 4.420 nan 0.000 0.264 312 P C -0.163 177.072 177.300 -0.109 0.000 1.193 312 P CA 0.092 63.108 63.100 -0.140 0.000 0.763 312 P CB 0.542 32.185 31.700 -0.095 0.000 0.810 313 E N 1.463 121.626 120.200 -0.062 0.000 2.393 313 E HA 0.269 4.619 4.350 -0.000 0.000 0.265 313 E C -0.447 176.138 176.600 -0.025 0.000 0.941 313 E CA -0.953 55.420 56.400 -0.045 0.000 0.801 313 E CB 1.055 30.733 29.700 -0.037 0.000 1.313 313 E HN 0.395 nan 8.360 nan 0.000 0.435 314 E N 2.405 122.587 120.200 -0.030 0.000 2.366 314 E HA 0.104 4.454 4.350 -0.000 0.000 0.266 314 E C -2.000 174.607 176.600 0.011 0.000 1.015 314 E CA -1.345 55.033 56.400 -0.037 0.000 0.906 314 E CB 0.344 29.999 29.700 -0.075 0.000 0.979 314 E HN 0.051 nan 8.360 nan 0.000 0.443 315 P HA -0.087 nan 4.420 nan 0.000 0.269 315 P C 0.586 178.011 177.300 0.209 0.000 1.209 315 P CA 0.095 63.297 63.100 0.170 0.000 0.776 315 P CB 0.814 32.708 31.700 0.323 0.000 0.876 316 V N -0.531 119.502 119.914 0.198 0.000 2.825 316 V HA 0.091 4.210 4.120 -0.000 0.000 0.246 316 V C 0.848 177.116 176.094 0.289 0.000 1.068 316 V CA 0.995 63.407 62.300 0.186 0.000 1.088 316 V CB -1.056 30.826 31.823 0.099 0.000 0.733 316 V HN 0.528 nan 8.190 nan 0.000 0.468 317 K N 0.674 121.220 120.400 0.243 0.000 2.385 317 K HA 0.548 4.868 4.320 -0.000 0.000 0.248 317 K C -0.740 175.771 176.600 -0.149 0.000 0.955 317 K CA -0.945 55.404 56.287 0.102 0.000 0.816 317 K CB 2.397 34.898 32.500 0.002 0.000 1.250 317 K HN 0.103 nan 8.250 nan 0.000 0.434 318 R N 0.671 120.726 120.500 -0.742 0.000 2.924 318 R HA 0.013 4.353 4.340 -0.000 0.000 0.272 318 R C -0.020 176.029 176.300 -0.418 0.000 1.012 318 R CA 0.182 55.678 56.100 -1.006 0.000 1.171 318 R CB 0.231 29.954 30.300 -0.962 0.000 1.086 318 R HN 0.609 nan 8.270 nan 0.000 0.489 319 D N 0.000 120.196 120.400 -0.339 0.000 6.856 319 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 319 D CA 0.000 53.896 54.000 -0.174 0.000 0.868 319 D CB 0.000 40.733 40.800 -0.111 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683