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 1c9b_1_A DATA FIRST_RESID 110 DATA SEQUENCE SDRAMMNAFK EITTMADRIN LPRNIVDRTN NLFKQVYEQK SLKGRANDAI DATA SEQUENCE ASACLYIACR QEGVPRTFKE ICAVSRISKK EIGRCFKLIL KALETSVDLI DATA SEQUENCE TTGDFMSRFC SNLCLPKQVQ MAATHIARKA VELDLVPGRS PISVAAAAIY DATA SEQUENCE MASQASAEKR TQKEIGDIAG VADVTIRQSY RLIYPRAPDL FPTDFKFDTP DATA SEQUENCE VDKLPQL 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 110 S HA 0.000 nan 4.470 nan 0.000 0.327 110 S C 0.000 174.625 174.600 0.041 0.000 1.055 110 S CA 0.000 58.222 58.200 0.036 0.000 1.107 110 S CB 0.000 63.235 63.200 0.059 0.000 0.593 111 D N 1.804 122.231 120.400 0.046 0.000 2.264 111 D HA 0.049 4.687 4.640 -0.003 0.000 0.208 111 D C 1.318 177.492 176.300 -0.210 0.000 0.966 111 D CA 0.693 54.684 54.000 -0.016 0.000 0.864 111 D CB 0.092 40.939 40.800 0.078 0.000 0.933 111 D HN 0.103 nan 8.370 nan 0.000 0.499 112 R N 0.509 120.934 120.500 -0.126 0.000 2.849 112 R HA 0.254 4.592 4.340 -0.003 0.000 0.238 112 R C 0.724 176.912 176.300 -0.185 0.000 1.403 112 R CA -0.207 55.798 56.100 -0.159 0.000 1.303 112 R CB -0.973 29.276 30.300 -0.085 0.000 1.191 112 R HN 0.040 nan 8.270 nan 0.000 0.533 113 A N -0.080 122.606 122.820 -0.223 0.000 2.275 113 A HA 0.125 4.443 4.320 -0.003 0.000 0.212 113 A C 1.771 179.153 177.584 -0.337 0.000 1.201 113 A CA -0.019 51.908 52.037 -0.184 0.000 0.843 113 A CB -0.065 18.901 19.000 -0.057 0.000 0.873 113 A HN 0.116 nan 8.150 nan 0.000 0.492 114 M N -1.086 118.197 119.600 -0.527 0.000 2.175 114 M HA -0.104 4.374 4.480 -0.003 0.000 0.264 114 M C 2.280 177.951 176.300 -1.049 0.000 1.063 114 M CA 1.429 56.204 55.300 -0.875 0.000 1.119 114 M CB -0.668 31.417 32.600 -0.859 0.000 1.377 114 M HN 0.652 nan 8.290 nan 0.000 0.415 115 M N 0.791 120.042 119.600 -0.582 0.000 2.108 115 M HA -0.250 4.228 4.480 -0.003 0.000 0.261 115 M C 1.473 177.616 176.300 -0.261 0.000 1.066 115 M CA 1.745 56.845 55.300 -0.333 0.000 1.107 115 M CB -0.317 32.192 32.600 -0.152 0.000 1.356 115 M HN 0.277 nan 8.290 nan 0.000 0.406 116 N N 0.713 119.264 118.700 -0.249 0.000 2.244 116 N HA -0.078 4.660 4.740 -0.003 0.000 0.183 116 N C 1.692 177.073 175.510 -0.215 0.000 1.016 116 N CA 1.509 54.460 53.050 -0.166 0.000 0.866 116 N CB -0.467 37.952 38.487 -0.113 0.000 0.980 116 N HN 0.427 nan 8.380 nan 0.000 0.430 117 A N 1.286 123.863 122.820 -0.406 0.000 1.873 117 A HA -0.063 4.255 4.320 -0.003 0.000 0.215 117 A C 1.812 179.168 177.584 -0.380 0.000 1.186 117 A CA 0.934 52.619 52.037 -0.587 0.000 0.616 117 A CB -0.693 17.498 19.000 -1.347 0.000 0.823 117 A HN 0.089 nan 8.150 nan 0.000 0.442 118 F N 0.409 120.145 119.950 -0.356 0.000 2.216 118 F HA -0.054 4.472 4.527 -0.002 0.000 0.300 118 F C 2.280 177.996 175.800 -0.141 0.000 1.085 118 F CA 0.866 58.732 58.000 -0.225 0.000 1.326 118 F CB -0.624 38.281 39.000 -0.159 0.000 1.027 118 F HN 0.148 nan 8.300 nan 0.000 0.497 119 K N 0.310 120.737 120.400 0.046 0.000 2.002 119 K HA -0.203 4.115 4.320 -0.003 0.000 0.209 119 K C 2.104 178.706 176.600 0.003 0.000 1.048 119 K CA 1.513 57.810 56.287 0.016 0.000 0.930 119 K CB -0.392 32.101 32.500 -0.012 0.000 0.714 119 K HN 0.122 nan 8.250 nan 0.000 0.438 120 E N 1.320 121.505 120.200 -0.024 0.000 2.085 120 E HA -0.130 4.218 4.350 -0.003 0.000 0.194 120 E C 1.909 178.514 176.600 0.008 0.000 0.994 120 E CA 1.159 57.553 56.400 -0.011 0.000 0.801 120 E CB -0.262 29.425 29.700 -0.022 0.000 0.743 120 E HN 0.256 nan 8.360 nan 0.000 0.453 121 I N -0.152 120.421 120.570 0.004 0.000 2.163 121 I HA -0.316 3.852 4.170 -0.003 0.000 0.243 121 I C 2.426 178.559 176.117 0.028 0.000 1.085 121 I CA 1.644 62.963 61.300 0.031 0.000 1.347 121 I CB -0.595 37.432 38.000 0.045 0.000 1.044 121 I HN 0.174 nan 8.210 nan 0.000 0.408 122 T N 0.133 114.700 114.554 0.022 0.000 2.684 122 T HA -0.198 4.150 4.350 -0.003 0.000 0.267 122 T C 1.882 176.590 174.700 0.014 0.000 1.036 122 T CA 2.265 64.372 62.100 0.012 0.000 1.148 122 T CB -0.239 68.636 68.868 0.013 0.000 0.863 122 T HN 0.405 nan 8.240 nan 0.000 0.436 123 T N 2.219 116.783 114.554 0.016 0.000 2.622 123 T HA -0.115 4.233 4.350 -0.003 0.000 0.266 123 T C 2.055 176.768 174.700 0.023 0.000 1.047 123 T CA 1.594 63.704 62.100 0.017 0.000 1.159 123 T CB -0.429 68.449 68.868 0.016 0.000 0.863 123 T HN 0.340 nan 8.240 nan 0.000 0.422 124 M N 0.956 120.574 119.600 0.030 0.000 2.073 124 M HA -0.158 4.320 4.480 -0.003 0.000 0.258 124 M C 2.862 179.183 176.300 0.035 0.000 1.070 124 M CA 1.918 57.242 55.300 0.039 0.000 1.103 124 M CB -0.663 31.970 32.600 0.054 0.000 1.321 124 M HN 0.347 nan 8.290 nan 0.000 0.405 125 A N 0.553 123.391 122.820 0.030 0.000 1.892 125 A HA -0.230 4.088 4.320 -0.003 0.000 0.218 125 A C 1.710 179.304 177.584 0.017 0.000 1.188 125 A CA 2.315 54.365 52.037 0.022 0.000 0.631 125 A CB -0.916 18.092 19.000 0.013 0.000 0.822 125 A HN 0.469 nan 8.150 nan 0.000 0.447 126 D N -0.566 119.842 120.400 0.015 0.000 2.178 126 D HA -0.109 4.529 4.640 -0.003 0.000 0.201 126 D C 2.019 178.329 176.300 0.016 0.000 0.980 126 D CA 0.886 54.893 54.000 0.012 0.000 0.842 126 D CB -0.418 40.387 40.800 0.009 0.000 0.948 126 D HN 0.482 nan 8.370 nan 0.000 0.472 127 R N 0.343 120.856 120.500 0.021 0.000 2.249 127 R HA -0.054 4.284 4.340 -0.003 0.000 0.230 127 R C 1.369 177.685 176.300 0.027 0.000 1.121 127 R CA 0.772 56.886 56.100 0.024 0.000 0.997 127 R CB -0.173 30.144 30.300 0.028 0.000 0.867 127 R HN 0.372 nan 8.270 nan 0.000 0.465 128 I N -2.544 118.042 120.570 0.027 0.000 3.813 128 I HA 0.214 4.382 4.170 -0.003 0.000 0.323 128 I C -0.908 175.222 176.117 0.023 0.000 1.536 128 I CA -0.726 60.592 61.300 0.030 0.000 1.083 128 I CB 0.254 38.278 38.000 0.039 0.000 1.265 128 I HN -0.148 nan 8.210 nan 0.000 0.507 129 N N 3.026 121.736 118.700 0.017 0.000 2.642 129 N HA -0.150 4.588 4.740 -0.003 0.000 0.269 129 N C -0.638 174.875 175.510 0.005 0.000 1.073 129 N CA 0.849 53.905 53.050 0.010 0.000 0.748 129 N CB -0.859 37.634 38.487 0.010 0.000 0.894 129 N HN 0.544 nan 8.380 nan 0.000 0.548 130 L N 1.462 122.686 121.223 0.002 0.000 2.312 130 L HA 0.411 4.749 4.340 -0.003 0.000 0.281 130 L C -1.217 175.646 176.870 -0.012 0.000 1.070 130 L CA -1.583 53.254 54.840 -0.005 0.000 0.805 130 L CB 0.679 42.736 42.059 -0.004 0.000 1.174 130 L HN 0.049 nan 8.230 nan 0.000 0.434 131 P HA -0.016 nan 4.420 nan 0.000 0.269 131 P C 0.250 177.535 177.300 -0.025 0.000 1.217 131 P CA -0.273 62.814 63.100 -0.021 0.000 0.783 131 P CB 0.821 32.506 31.700 -0.025 0.000 0.898 132 R N 2.036 122.520 120.500 -0.027 0.000 2.105 132 R HA -0.191 4.147 4.340 -0.003 0.000 0.239 132 R C 2.057 178.333 176.300 -0.040 0.000 1.135 132 R CA 2.230 58.309 56.100 -0.034 0.000 0.967 132 R CB -0.509 29.770 30.300 -0.034 0.000 0.861 132 R HN 0.676 nan 8.270 nan 0.000 0.442 133 N N -0.246 118.433 118.700 -0.036 0.000 2.104 133 N HA -0.212 4.526 4.740 -0.003 0.000 0.190 133 N C 1.693 177.181 175.510 -0.037 0.000 1.024 133 N CA 1.266 54.294 53.050 -0.037 0.000 0.853 133 N CB -0.312 38.155 38.487 -0.034 0.000 1.008 133 N HN 0.070 nan 8.380 nan 0.000 0.424 134 I N 1.152 121.702 120.570 -0.034 0.000 2.142 134 I HA -0.214 3.954 4.170 -0.003 0.000 0.240 134 I C 2.311 178.413 176.117 -0.025 0.000 1.078 134 I CA 0.837 62.119 61.300 -0.029 0.000 1.343 134 I CB -0.372 37.611 38.000 -0.029 0.000 1.046 134 I HN 0.060 nan 8.210 nan 0.000 0.405 135 V N 0.344 120.239 119.914 -0.032 0.000 2.392 135 V HA -0.313 3.805 4.120 -0.003 0.000 0.249 135 V C 2.040 178.088 176.094 -0.077 0.000 1.059 135 V CA 2.108 64.383 62.300 -0.042 0.000 1.051 135 V CB -0.876 30.919 31.823 -0.048 0.000 0.658 135 V HN 0.381 nan 8.190 nan 0.000 0.455 136 D N -0.320 120.031 120.400 -0.082 0.000 2.097 136 D HA -0.163 4.475 4.640 -0.003 0.000 0.195 136 D C 2.342 178.595 176.300 -0.078 0.000 0.989 136 D CA 1.357 55.292 54.000 -0.109 0.000 0.827 136 D CB -0.235 40.514 40.800 -0.085 0.000 0.966 136 D HN 0.282 nan 8.370 nan 0.000 0.456 137 R N -0.029 120.447 120.500 -0.039 0.000 2.083 137 R HA -0.134 4.204 4.340 -0.003 0.000 0.237 137 R C 1.989 178.305 176.300 0.025 0.000 1.137 137 R CA 1.884 57.980 56.100 -0.007 0.000 0.951 137 R CB -0.451 29.847 30.300 -0.003 0.000 0.851 137 R HN 0.104 nan 8.270 nan 0.000 0.434 138 T N 0.496 115.068 114.554 0.031 0.000 2.684 138 T HA -0.151 4.197 4.350 -0.003 0.000 0.267 138 T C 1.437 176.219 174.700 0.137 0.000 1.036 138 T CA 1.859 64.015 62.100 0.093 0.000 1.148 138 T CB -0.446 68.471 68.868 0.082 0.000 0.863 138 T HN 0.486 nan 8.240 nan 0.000 0.436 139 N N 0.987 119.692 118.700 0.008 0.000 2.120 139 N HA -0.117 4.621 4.740 -0.003 0.000 0.188 139 N C 1.823 177.402 175.510 0.115 0.000 1.024 139 N CA 0.944 53.954 53.050 -0.067 0.000 0.852 139 N CB -0.168 37.909 38.487 -0.684 0.000 1.003 139 N HN 0.310 nan 8.380 nan 0.000 0.424 140 N N 1.484 120.210 118.700 0.044 0.000 2.084 140 N HA -0.074 4.664 4.740 -0.003 0.000 0.190 140 N C 1.923 177.528 175.510 0.158 0.000 1.030 140 N CA 0.658 53.762 53.050 0.090 0.000 0.849 140 N CB -0.559 37.950 38.487 0.038 0.000 1.012 140 N HN 0.224 nan 8.380 nan 0.000 0.423 141 L N -0.253 121.062 121.223 0.153 0.000 1.990 141 L HA -0.207 4.131 4.340 -0.003 0.000 0.213 141 L C 2.246 179.241 176.870 0.208 0.000 1.072 141 L CA 1.281 56.214 54.840 0.155 0.000 0.755 141 L CB -0.491 41.658 42.059 0.151 0.000 0.889 141 L HN 0.069 nan 8.230 nan 0.000 0.432 142 F N 0.971 121.024 119.950 0.172 0.000 2.069 142 F HA -0.305 4.220 4.527 -0.004 0.000 0.298 142 F C 2.709 178.653 175.800 0.241 0.000 1.113 142 F CA 2.123 60.255 58.000 0.219 0.000 1.214 142 F CB -0.254 38.914 39.000 0.280 0.000 0.978 142 F HN -0.085 nan 8.300 nan 0.000 0.474 143 K N -0.012 120.720 120.400 0.553 0.000 2.044 143 K HA -0.296 4.022 4.320 -0.003 0.000 0.210 143 K C 2.307 179.050 176.600 0.238 0.000 1.049 143 K CA 2.003 58.535 56.287 0.408 0.000 0.927 143 K CB -0.439 32.286 32.500 0.375 0.000 0.713 143 K HN 0.451 nan 8.250 nan 0.000 0.443 144 Q N 0.078 119.981 119.800 0.171 0.000 2.020 144 Q HA -0.152 4.186 4.340 -0.003 0.000 0.202 144 Q C 2.093 178.127 176.000 0.056 0.000 0.982 144 Q CA 1.848 57.711 55.803 0.101 0.000 0.838 144 Q CB 0.022 28.806 28.738 0.076 0.000 0.899 144 Q HN 0.229 nan 8.270 nan 0.000 0.423 145 V N 0.183 120.104 119.914 0.012 0.000 2.343 145 V HA -0.272 3.846 4.120 -0.003 0.000 0.247 145 V C 1.935 177.965 176.094 -0.106 0.000 1.051 145 V CA 1.982 64.242 62.300 -0.068 0.000 1.036 145 V CB -0.654 31.091 31.823 -0.130 0.000 0.654 145 V HN 0.471 nan 8.190 nan 0.000 0.451 146 Y N 1.165 121.336 120.300 -0.215 0.000 2.070 146 Y HA -0.274 4.274 4.550 -0.003 0.000 0.280 146 Y C 2.576 178.435 175.900 -0.068 0.000 1.148 146 Y CA 2.347 60.335 58.100 -0.186 0.000 1.125 146 Y CB -0.247 38.133 38.460 -0.132 0.000 0.975 146 Y HN 0.315 nan 8.280 nan 0.000 0.492 147 E N -0.458 119.899 120.200 0.260 0.000 2.153 147 E HA -0.266 4.082 4.350 -0.003 0.000 0.194 147 E C 2.191 178.815 176.600 0.040 0.000 0.988 147 E CA 1.300 57.808 56.400 0.181 0.000 0.811 147 E CB -0.126 29.669 29.700 0.158 0.000 0.746 147 E HN 0.615 nan 8.360 nan 0.000 0.466 148 Q N 0.252 120.052 119.800 0.001 0.000 2.224 148 Q HA -0.094 4.244 4.340 -0.003 0.000 0.203 148 Q C -0.127 175.830 176.000 -0.071 0.000 0.970 148 Q CA 0.607 56.392 55.803 -0.029 0.000 0.865 148 Q CB 0.139 28.858 28.738 -0.031 0.000 0.922 148 Q HN 0.116 nan 8.270 nan 0.000 0.445 149 K N -0.405 119.913 120.400 -0.137 0.000 3.150 149 K HA -0.180 4.138 4.320 -0.003 0.000 0.267 149 K C 0.380 176.904 176.600 -0.127 0.000 1.028 149 K CA 0.369 56.549 56.287 -0.178 0.000 0.753 149 K CB -1.795 30.623 32.500 -0.136 0.000 1.288 149 K HN 0.117 nan 8.250 nan 0.000 0.473 150 S N -0.114 115.514 115.700 -0.121 0.000 2.439 150 S HA 0.030 4.498 4.470 -0.003 0.000 0.224 150 S C 0.590 175.136 174.600 -0.090 0.000 1.029 150 S CA 0.368 58.514 58.200 -0.089 0.000 0.946 150 S CB 0.229 63.384 63.200 -0.074 0.000 0.797 150 S HN 0.244 nan 8.310 nan 0.000 0.504 151 L N 2.968 124.123 121.223 -0.114 0.000 2.504 151 L HA 0.362 4.700 4.340 -0.003 0.000 0.249 151 L C -0.305 176.502 176.870 -0.105 0.000 1.120 151 L CA -0.115 54.667 54.840 -0.096 0.000 0.997 151 L CB 0.154 42.160 42.059 -0.089 0.000 1.349 151 L HN -0.077 nan 8.230 nan 0.000 0.439 152 K N 0.469 120.815 120.400 -0.090 0.000 2.219 152 K HA 0.548 4.866 4.320 -0.003 0.000 0.258 152 K C 1.334 177.899 176.600 -0.059 0.000 1.008 152 K CA 0.365 56.602 56.287 -0.084 0.000 0.928 152 K CB 0.314 32.773 32.500 -0.070 0.000 0.983 152 K HN 0.524 nan 8.250 nan 0.000 0.484 153 G N 0.815 109.584 108.800 -0.051 0.000 2.189 153 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.267 153 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.267 153 G C 0.095 174.981 174.900 -0.022 0.000 0.975 153 G CA 0.436 45.516 45.100 -0.032 0.000 0.644 153 G HN 0.527 nan 8.290 nan 0.000 0.537 154 R N -0.013 120.471 120.500 -0.027 0.000 2.700 154 R HA 0.753 5.091 4.340 -0.003 0.000 0.253 154 R C 0.469 176.775 176.300 0.010 0.000 1.091 154 R CA -0.129 55.967 56.100 -0.008 0.000 1.104 154 R CB 0.904 31.198 30.300 -0.010 0.000 1.202 154 R HN 0.456 nan 8.270 nan 0.000 0.532 155 A N 1.134 123.974 122.820 0.034 0.000 2.289 155 A HA 0.171 4.489 4.320 -0.003 0.000 0.298 155 A C 0.381 178.029 177.584 0.106 0.000 1.208 155 A CA -0.619 51.455 52.037 0.062 0.000 0.845 155 A CB 0.338 19.373 19.000 0.059 0.000 1.125 155 A HN 0.788 nan 8.150 nan 0.000 0.517 156 N N 1.816 120.609 118.700 0.155 0.000 2.091 156 N HA -0.184 4.554 4.740 -0.003 0.000 0.193 156 N C 0.537 176.248 175.510 0.336 0.000 1.021 156 N CA 1.918 55.145 53.050 0.296 0.000 0.862 156 N CB -0.058 38.659 38.487 0.382 0.000 1.018 156 N HN 0.722 nan 8.380 nan 0.000 0.429 157 D N 0.608 121.133 120.400 0.208 0.000 2.219 157 D HA 0.000 4.638 4.640 -0.003 0.000 0.205 157 D C 1.821 178.228 176.300 0.179 0.000 0.970 157 D CA 0.660 54.767 54.000 0.179 0.000 0.851 157 D CB -0.173 40.692 40.800 0.109 0.000 0.943 157 D HN 0.253 nan 8.370 nan 0.000 0.488 158 A N 0.717 123.627 122.820 0.149 0.000 1.873 158 A HA -0.099 4.219 4.320 -0.003 0.000 0.215 158 A C 2.320 180.000 177.584 0.160 0.000 1.186 158 A CA 0.731 52.844 52.037 0.127 0.000 0.616 158 A CB -0.606 18.446 19.000 0.087 0.000 0.823 158 A HN 0.173 nan 8.150 nan 0.000 0.442 159 I N -0.096 120.572 120.570 0.163 0.000 2.226 159 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 159 I C 2.980 179.263 176.117 0.278 0.000 1.100 159 I CA 1.089 62.472 61.300 0.140 0.000 1.374 159 I CB -0.484 37.509 38.000 -0.012 0.000 1.057 159 I HN 0.354 nan 8.210 nan 0.000 0.413 160 A N 0.679 123.787 122.820 0.480 0.000 1.883 160 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 160 A C 2.502 180.273 177.584 0.312 0.000 1.186 160 A CA 2.335 54.699 52.037 0.545 0.000 0.624 160 A CB -0.840 18.381 19.000 0.369 0.000 0.822 160 A HN 0.429 nan 8.150 nan 0.000 0.444 161 S N 0.196 116.040 115.700 0.240 0.000 2.400 161 S HA -0.050 4.418 4.470 -0.003 0.000 0.232 161 S C 2.181 176.925 174.600 0.240 0.000 1.025 161 S CA 1.203 59.525 58.200 0.203 0.000 0.993 161 S CB -0.450 62.850 63.200 0.166 0.000 0.808 161 S HN 0.809 nan 8.310 nan 0.000 0.478 162 A N 0.648 123.620 122.820 0.253 0.000 1.897 162 A HA -0.074 4.244 4.320 -0.003 0.000 0.215 162 A C 2.395 180.182 177.584 0.339 0.000 1.181 162 A CA 1.185 53.407 52.037 0.308 0.000 0.620 162 A CB -1.251 17.920 19.000 0.285 0.000 0.821 162 A HN 0.592 nan 8.150 nan 0.000 0.443 163 C N -0.791 118.680 119.300 0.285 0.000 2.413 163 C HA -0.110 4.348 4.460 -0.003 0.000 0.276 163 C C 2.533 177.657 174.990 0.224 0.000 1.248 163 C CA 1.079 60.253 59.018 0.261 0.000 1.742 163 C CB -1.433 26.490 27.740 0.305 0.000 2.017 163 C HN 0.662 nan 8.230 nan 0.000 0.481 164 L N -0.464 120.888 121.223 0.215 0.000 2.012 164 L HA -0.209 4.129 4.340 -0.003 0.000 0.210 164 L C 2.541 179.482 176.870 0.119 0.000 1.073 164 L CA 2.143 57.072 54.840 0.148 0.000 0.748 164 L CB -0.730 41.414 42.059 0.141 0.000 0.891 164 L HN 0.481 nan 8.230 nan 0.000 0.431 165 Y N 0.552 120.875 120.300 0.040 0.000 2.165 165 Y HA -0.295 4.254 4.550 -0.003 0.000 0.286 165 Y C 2.363 178.237 175.900 -0.043 0.000 1.155 165 Y CA 1.924 59.984 58.100 -0.067 0.000 1.164 165 Y CB -0.195 38.169 38.460 -0.160 0.000 0.978 165 Y HN 0.118 nan 8.280 nan 0.000 0.513 166 I N 0.019 120.697 120.570 0.180 0.000 2.179 166 I HA -0.323 3.845 4.170 -0.003 0.000 0.242 166 I C 2.719 178.843 176.117 0.011 0.000 1.088 166 I CA 1.166 62.561 61.300 0.159 0.000 1.357 166 I CB -0.830 37.340 38.000 0.285 0.000 1.051 166 I HN 0.351 nan 8.210 nan 0.000 0.409 167 A N 0.153 122.990 122.820 0.028 0.000 1.917 167 A HA -0.273 4.045 4.320 -0.003 0.000 0.219 167 A C 2.442 179.988 177.584 -0.062 0.000 1.182 167 A CA 2.130 54.167 52.037 -0.001 0.000 0.633 167 A CB -1.332 17.682 19.000 0.023 0.000 0.819 167 A HN 0.572 nan 8.150 nan 0.000 0.448 168 C N -1.155 118.078 119.300 -0.112 0.000 2.425 168 C HA -0.053 4.405 4.460 -0.003 0.000 0.277 168 C C 2.837 177.712 174.990 -0.192 0.000 1.280 168 C CA 0.957 59.884 59.018 -0.152 0.000 1.744 168 C CB -1.284 26.344 27.740 -0.187 0.000 1.989 168 C HN 0.541 nan 8.230 nan 0.000 0.491 169 R N 0.306 120.662 120.500 -0.240 0.000 2.093 169 R HA -0.074 4.264 4.340 -0.003 0.000 0.224 169 R C 2.273 178.501 176.300 -0.121 0.000 1.101 169 R CA 1.052 57.021 56.100 -0.218 0.000 0.979 169 R CB -0.363 29.787 30.300 -0.251 0.000 0.877 169 R HN 0.673 nan 8.270 nan 0.000 0.441 170 Q N 0.197 119.951 119.800 -0.076 0.000 2.119 170 Q HA -0.097 4.241 4.340 -0.003 0.000 0.201 170 Q C 1.171 177.138 176.000 -0.054 0.000 0.972 170 Q CA 0.848 56.626 55.803 -0.043 0.000 0.847 170 Q CB 0.209 28.939 28.738 -0.012 0.000 0.903 170 Q HN 0.162 nan 8.270 nan 0.000 0.433 171 E N -0.511 119.649 120.200 -0.067 0.000 2.512 171 E HA 0.007 4.355 4.350 -0.003 0.000 0.195 171 E C 0.855 177.404 176.600 -0.085 0.000 1.083 171 E CA 0.612 56.972 56.400 -0.066 0.000 0.873 171 E CB 0.267 29.930 29.700 -0.061 0.000 0.897 171 E HN 0.518 nan 8.360 nan 0.000 0.514 172 G N 0.938 109.675 108.800 -0.105 0.000 2.148 172 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.254 172 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.254 172 G C 0.481 175.279 174.900 -0.171 0.000 0.981 172 G CA 0.519 45.543 45.100 -0.127 0.000 0.670 172 G HN 0.352 nan 8.290 nan 0.000 0.528 173 V N -2.869 116.936 119.914 -0.182 0.000 2.467 173 V HA 0.617 4.735 4.120 -0.003 0.000 0.260 173 V C -2.281 173.666 176.094 -0.246 0.000 0.963 173 V CA -2.484 59.686 62.300 -0.217 0.000 0.856 173 V CB 1.517 33.250 31.823 -0.150 0.000 1.087 173 V HN 0.035 nan 8.190 nan 0.000 0.467 174 P HA 0.342 nan 4.420 nan 0.000 0.265 174 P C -0.310 176.899 177.300 -0.151 0.000 1.193 174 P CA 0.316 63.217 63.100 -0.331 0.000 0.765 174 P CB 0.521 31.964 31.700 -0.429 0.000 0.823 175 R N 1.242 121.671 120.500 -0.118 0.000 2.604 175 R HA 0.533 4.871 4.340 -0.003 0.000 0.287 175 R C 0.256 176.618 176.300 0.103 0.000 0.970 175 R CA -0.469 55.665 56.100 0.056 0.000 0.946 175 R CB 0.594 30.898 30.300 0.007 0.000 1.127 175 R HN 0.446 nan 8.270 nan 0.000 0.473 176 T N -1.060 113.617 114.554 0.205 0.000 2.868 176 T HA 0.156 4.504 4.350 -0.003 0.000 0.292 176 T C 1.156 175.983 174.700 0.212 0.000 1.028 176 T CA -0.315 61.887 62.100 0.171 0.000 1.059 176 T CB 0.336 69.263 68.868 0.098 0.000 0.991 176 T HN 0.354 nan 8.240 nan 0.000 0.531 177 F N 0.788 120.866 119.950 0.214 0.000 2.161 177 F HA 0.029 4.554 4.527 -0.002 0.000 0.300 177 F C 2.640 178.467 175.800 0.045 0.000 1.089 177 F CA 1.458 59.485 58.000 0.046 0.000 1.282 177 F CB -0.469 38.427 39.000 -0.173 0.000 1.010 177 F HN 0.620 nan 8.300 nan 0.000 0.485 178 K N 0.187 120.717 120.400 0.217 0.000 2.063 178 K HA -0.226 4.092 4.320 -0.003 0.000 0.208 178 K C 1.943 178.610 176.600 0.112 0.000 1.048 178 K CA 1.956 58.317 56.287 0.123 0.000 0.928 178 K CB -0.342 32.201 32.500 0.073 0.000 0.713 178 K HN 0.376 nan 8.250 nan 0.000 0.442 179 E N 0.538 120.813 120.200 0.124 0.000 2.051 179 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 179 E C 2.003 178.671 176.600 0.113 0.000 0.991 179 E CA 0.916 57.383 56.400 0.112 0.000 0.799 179 E CB -0.053 29.725 29.700 0.129 0.000 0.748 179 E HN 0.211 nan 8.360 nan 0.000 0.449 180 I N 1.062 121.719 120.570 0.144 0.000 2.361 180 I HA -0.242 3.926 4.170 -0.003 0.000 0.251 180 I C 2.374 178.567 176.117 0.126 0.000 1.133 180 I CA 0.818 62.205 61.300 0.145 0.000 1.413 180 I CB -1.143 36.980 38.000 0.205 0.000 1.073 180 I HN 0.273 nan 8.210 nan 0.000 0.424 181 C N 0.949 120.325 119.300 0.126 0.000 2.429 181 C HA -0.102 4.356 4.460 -0.003 0.000 0.277 181 C C 3.180 178.212 174.990 0.071 0.000 1.262 181 C CA 0.840 59.914 59.018 0.094 0.000 1.733 181 C CB -1.186 26.602 27.740 0.081 0.000 2.010 181 C HN 0.596 nan 8.230 nan 0.000 0.483 182 A N 1.052 123.912 122.820 0.068 0.000 1.873 182 A HA -0.174 4.144 4.320 -0.003 0.000 0.218 182 A C 2.106 179.720 177.584 0.050 0.000 1.193 182 A CA 2.620 54.688 52.037 0.052 0.000 0.629 182 A CB -0.934 18.096 19.000 0.050 0.000 0.826 182 A HN 0.824 nan 8.150 nan 0.000 0.447 183 V N -2.921 117.028 119.914 0.058 0.000 3.630 183 V HA 0.310 4.428 4.120 -0.003 0.000 0.273 183 V C 0.722 176.849 176.094 0.056 0.000 1.248 183 V CA 0.727 63.058 62.300 0.053 0.000 1.170 183 V CB -0.945 30.911 31.823 0.054 0.000 0.899 183 V HN 0.404 nan 8.190 nan 0.000 0.457 184 S N 0.579 116.316 115.700 0.062 0.000 2.566 184 S HA 0.523 4.991 4.470 -0.003 0.000 0.298 184 S C 0.935 175.567 174.600 0.054 0.000 1.083 184 S CA -0.499 57.740 58.200 0.065 0.000 0.978 184 S CB 1.930 65.181 63.200 0.085 0.000 1.073 184 S HN 0.644 nan 8.310 nan 0.000 0.491 185 R N 2.485 123.016 120.500 0.052 0.000 2.276 185 R HA 0.151 4.489 4.340 -0.003 0.000 0.203 185 R C 0.261 176.587 176.300 0.043 0.000 1.017 185 R CA 0.597 56.722 56.100 0.043 0.000 1.010 185 R CB -0.238 30.086 30.300 0.041 0.000 0.900 185 R HN 0.464 nan 8.270 nan 0.000 0.469 186 I N 1.932 122.534 120.570 0.053 0.000 2.677 186 I HA 0.149 4.317 4.170 -0.003 0.000 0.305 186 I C 0.689 176.829 176.117 0.039 0.000 0.988 186 I CA -0.847 60.482 61.300 0.048 0.000 1.260 186 I CB 1.383 39.421 38.000 0.064 0.000 1.410 186 I HN 0.190 nan 8.210 nan 0.000 0.523 187 S N 3.645 119.358 115.700 0.022 0.000 2.617 187 S HA 0.215 4.683 4.470 -0.003 0.000 0.269 187 S C 0.993 175.587 174.600 -0.011 0.000 1.292 187 S CA -0.524 57.679 58.200 0.005 0.000 1.010 187 S CB 1.598 64.791 63.200 -0.011 0.000 0.944 187 S HN 0.700 nan 8.310 nan 0.000 0.536 188 K N 1.078 121.460 120.400 -0.031 0.000 2.063 188 K HA -0.168 4.150 4.320 -0.003 0.000 0.208 188 K C 2.073 178.561 176.600 -0.186 0.000 1.048 188 K CA 1.407 57.640 56.287 -0.089 0.000 0.928 188 K CB -0.280 32.159 32.500 -0.102 0.000 0.713 188 K HN 0.712 nan 8.250 nan 0.000 0.442 189 K N 0.625 120.945 120.400 -0.133 0.000 2.032 189 K HA -0.219 4.099 4.320 -0.003 0.000 0.209 189 K C 2.040 178.577 176.600 -0.106 0.000 1.048 189 K CA 1.932 58.139 56.287 -0.134 0.000 0.927 189 K CB -0.049 32.401 32.500 -0.083 0.000 0.712 189 K HN 0.068 nan 8.250 nan 0.000 0.441 190 E N 0.942 121.108 120.200 -0.056 0.000 2.107 190 E HA -0.085 4.263 4.350 -0.003 0.000 0.191 190 E C 1.844 178.443 176.600 -0.001 0.000 0.982 190 E CA 0.992 57.380 56.400 -0.021 0.000 0.809 190 E CB -0.114 29.588 29.700 0.003 0.000 0.756 190 E HN 0.343 nan 8.360 nan 0.000 0.459 191 I N -0.019 120.550 120.570 -0.001 0.000 2.179 191 I HA -0.191 3.977 4.170 -0.003 0.000 0.242 191 I C 2.368 178.516 176.117 0.050 0.000 1.088 191 I CA 1.272 62.611 61.300 0.065 0.000 1.357 191 I CB -0.683 37.385 38.000 0.114 0.000 1.051 191 I HN 0.265 nan 8.210 nan 0.000 0.409 192 G N 0.781 109.460 108.800 -0.202 0.000 2.440 192 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.218 192 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.218 192 G C 1.811 176.723 174.900 0.020 0.000 1.154 192 G CA 0.516 45.434 45.100 -0.304 0.000 0.767 192 G HN 0.306 nan 8.290 nan 0.000 0.552 193 R N -0.551 119.940 120.500 -0.016 0.000 2.073 193 R HA -0.064 4.274 4.340 -0.003 0.000 0.234 193 R C 2.724 179.061 176.300 0.061 0.000 1.134 193 R CA 1.425 57.535 56.100 0.018 0.000 0.952 193 R CB -0.822 29.474 30.300 -0.007 0.000 0.850 193 R HN 0.379 nan 8.270 nan 0.000 0.433 194 C N 0.330 119.679 119.300 0.081 0.000 2.413 194 C HA -0.136 4.322 4.460 -0.003 0.000 0.276 194 C C 2.420 177.497 174.990 0.146 0.000 1.248 194 C CA 0.329 59.403 59.018 0.092 0.000 1.742 194 C CB -1.068 26.734 27.740 0.103 0.000 2.017 194 C HN 0.472 nan 8.230 nan 0.000 0.481 195 F N 2.544 122.540 119.950 0.076 0.000 2.043 195 F HA -0.225 4.299 4.527 -0.004 0.000 0.297 195 F C 2.328 178.190 175.800 0.103 0.000 1.121 195 F CA 1.967 60.046 58.000 0.132 0.000 1.199 195 F CB -0.591 38.531 39.000 0.205 0.000 0.968 195 F HN 0.163 nan 8.300 nan 0.000 0.478 196 K N -0.177 120.145 120.400 -0.130 0.000 2.057 196 K HA -0.167 4.151 4.320 -0.003 0.000 0.207 196 K C 1.994 178.486 176.600 -0.180 0.000 1.049 196 K CA 1.413 57.540 56.287 -0.266 0.000 0.931 196 K CB -0.700 31.771 32.500 -0.047 0.000 0.714 196 K HN 0.263 nan 8.250 nan 0.000 0.440 197 L N 1.436 122.610 121.223 -0.081 0.000 2.083 197 L HA -0.130 4.208 4.340 -0.003 0.000 0.209 197 L C 2.159 178.982 176.870 -0.078 0.000 1.083 197 L CA 1.449 56.251 54.840 -0.064 0.000 0.752 197 L CB -0.540 41.498 42.059 -0.034 0.000 0.899 197 L HN 0.162 nan 8.230 nan 0.000 0.433 198 I N -1.457 119.067 120.570 -0.076 0.000 2.252 198 I HA -0.314 3.854 4.170 -0.003 0.000 0.245 198 I C 2.320 178.382 176.117 -0.092 0.000 1.102 198 I CA 0.865 62.128 61.300 -0.062 0.000 1.385 198 I CB -0.234 37.764 38.000 -0.004 0.000 1.064 198 I HN 0.183 nan 8.210 nan 0.000 0.414 199 L N 0.275 121.390 121.223 -0.180 0.000 2.042 199 L HA -0.234 4.104 4.340 -0.003 0.000 0.210 199 L C 2.622 179.427 176.870 -0.108 0.000 1.076 199 L CA 1.242 55.980 54.840 -0.170 0.000 0.749 199 L CB -0.714 41.171 42.059 -0.291 0.000 0.893 199 L HN 0.201 nan 8.230 nan 0.000 0.432 200 K N 0.241 120.576 120.400 -0.108 0.000 2.057 200 K HA -0.049 4.269 4.320 -0.003 0.000 0.206 200 K C 2.175 178.743 176.600 -0.053 0.000 1.050 200 K CA 1.422 57.667 56.287 -0.071 0.000 0.935 200 K CB -0.456 32.005 32.500 -0.065 0.000 0.715 200 K HN 0.257 nan 8.250 nan 0.000 0.439 201 A N 0.541 123.329 122.820 -0.054 0.000 1.902 201 A HA -0.117 4.201 4.320 -0.003 0.000 0.217 201 A C 1.652 179.216 177.584 -0.033 0.000 1.181 201 A CA 1.220 53.231 52.037 -0.043 0.000 0.623 201 A CB -0.255 18.716 19.000 -0.048 0.000 0.818 201 A HN 0.165 nan 8.150 nan 0.000 0.443 202 L N -0.020 121.184 121.223 -0.032 0.000 2.629 202 L HA 0.177 4.515 4.340 -0.003 0.000 0.230 202 L C 0.409 177.268 176.870 -0.018 0.000 1.151 202 L CA 0.343 55.172 54.840 -0.018 0.000 0.924 202 L CB -1.351 40.703 42.059 -0.008 0.000 1.137 202 L HN 0.481 nan 8.230 nan 0.000 0.457 203 E N -0.005 120.180 120.200 -0.025 0.000 2.238 203 E HA -0.222 4.126 4.350 -0.003 0.000 0.219 203 E C -0.079 176.510 176.600 -0.018 0.000 1.275 203 E CA 0.770 57.157 56.400 -0.022 0.000 0.714 203 E CB -1.191 28.500 29.700 -0.015 0.000 1.154 203 E HN 0.503 nan 8.360 nan 0.000 0.363 204 T N -1.275 113.264 114.554 -0.025 0.000 2.905 204 T HA 0.728 5.076 4.350 -0.003 0.000 0.283 204 T C 0.003 174.689 174.700 -0.023 0.000 1.031 204 T CA -0.304 61.786 62.100 -0.016 0.000 1.002 204 T CB 1.967 70.830 68.868 -0.008 0.000 1.200 204 T HN 0.218 nan 8.240 nan 0.000 0.560 205 S N -0.927 114.770 115.700 -0.004 0.000 2.643 205 S HA 0.822 5.290 4.470 -0.003 0.000 0.270 205 S C -1.293 173.332 174.600 0.040 0.000 1.166 205 S CA -0.853 57.352 58.200 0.009 0.000 0.815 205 S CB 1.173 64.380 63.200 0.012 0.000 1.139 205 S HN 1.315 nan 8.310 nan 0.000 0.472 206 V N -1.699 118.259 119.914 0.074 0.000 2.971 206 V HA 0.626 4.744 4.120 -0.003 0.000 0.309 206 V C -1.365 174.773 176.094 0.074 0.000 1.130 206 V CA -1.018 61.333 62.300 0.085 0.000 0.964 206 V CB 1.649 33.563 31.823 0.152 0.000 1.029 206 V HN 0.908 nan 8.190 nan 0.000 0.427 207 D N 2.692 123.115 120.400 0.039 0.000 2.424 207 D HA 0.262 4.900 4.640 -0.003 0.000 0.244 207 D C 0.158 176.485 176.300 0.045 0.000 1.134 207 D CA 0.051 54.069 54.000 0.029 0.000 0.881 207 D CB 1.711 42.510 40.800 -0.000 0.000 1.191 207 D HN 0.658 nan 8.370 nan 0.000 0.445 208 L N 3.282 124.538 121.223 0.054 0.000 2.543 208 L HA 0.010 4.348 4.340 -0.003 0.000 0.285 208 L C 0.235 177.138 176.870 0.054 0.000 1.236 208 L CA 0.031 54.914 54.840 0.072 0.000 0.871 208 L CB 0.026 42.124 42.059 0.066 0.000 1.121 208 L HN 0.301 nan 8.230 nan 0.000 0.501 209 I N 1.735 122.355 120.570 0.084 0.000 2.779 209 I HA 0.482 4.650 4.170 -0.003 0.000 0.285 209 I C 0.336 176.512 176.117 0.097 0.000 1.134 209 I CA -0.141 61.212 61.300 0.088 0.000 1.398 209 I CB 0.778 38.907 38.000 0.216 0.000 1.404 209 I HN 0.793 nan 8.210 nan 0.000 0.587 210 T N -0.145 114.448 114.554 0.065 0.000 2.916 210 T HA 0.360 4.708 4.350 -0.003 0.000 0.292 210 T C 1.042 175.810 174.700 0.113 0.000 1.064 210 T CA -0.091 62.045 62.100 0.061 0.000 1.011 210 T CB 1.505 70.370 68.868 -0.005 0.000 1.152 210 T HN 0.812 nan 8.240 nan 0.000 0.510 211 T N -0.858 113.756 114.554 0.101 0.000 2.684 211 T HA -0.026 4.322 4.350 -0.003 0.000 0.267 211 T C 2.357 177.103 174.700 0.077 0.000 1.036 211 T CA 1.589 63.769 62.100 0.132 0.000 1.148 211 T CB -1.424 67.489 68.868 0.075 0.000 0.863 211 T HN 0.954 nan 8.240 nan 0.000 0.436 212 G N 1.761 110.557 108.800 -0.007 0.000 2.475 212 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.220 212 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.220 212 G C 1.240 176.035 174.900 -0.176 0.000 1.125 212 G CA 0.996 46.056 45.100 -0.066 0.000 0.755 212 G HN 0.467 nan 8.290 nan 0.000 0.565 213 D N -0.175 120.049 120.400 -0.293 0.000 2.354 213 D HA -0.036 4.602 4.640 -0.003 0.000 0.216 213 D C 1.312 177.003 176.300 -1.016 0.000 0.970 213 D CA 0.705 54.311 54.000 -0.657 0.000 0.905 213 D CB -0.117 40.139 40.800 -0.907 0.000 0.903 213 D HN 0.504 nan 8.370 nan 0.000 0.508 214 F N -1.606 118.121 119.950 -0.372 0.000 2.831 214 F HA 0.190 4.715 4.527 -0.002 0.000 0.334 214 F C 1.778 177.168 175.800 -0.684 0.000 1.071 214 F CA -0.440 57.093 58.000 -0.780 0.000 1.172 214 F CB -0.056 38.141 39.000 -1.337 0.000 1.054 214 F HN -0.236 nan 8.300 nan 0.000 0.572 215 M N 0.650 120.150 119.600 -0.167 0.000 2.089 215 M HA -0.223 4.255 4.480 -0.003 0.000 0.257 215 M C 2.596 178.898 176.300 0.003 0.000 1.071 215 M CA 1.675 56.965 55.300 -0.016 0.000 1.096 215 M CB -0.965 31.635 32.600 0.000 0.000 1.330 215 M HN 0.187 nan 8.290 nan 0.000 0.403 216 S N -0.446 115.221 115.700 -0.056 0.000 2.380 216 S HA -0.211 4.257 4.470 -0.003 0.000 0.217 216 S C 2.210 176.822 174.600 0.020 0.000 1.036 216 S CA 1.792 59.979 58.200 -0.021 0.000 1.050 216 S CB -0.436 62.730 63.200 -0.056 0.000 1.016 216 S HN 0.530 nan 8.310 nan 0.000 0.419 217 R N -0.458 120.034 120.500 -0.014 0.000 2.103 217 R HA -0.094 4.244 4.340 -0.003 0.000 0.242 217 R C 2.299 178.747 176.300 0.248 0.000 1.142 217 R CA 1.914 58.060 56.100 0.077 0.000 0.960 217 R CB -0.588 29.745 30.300 0.056 0.000 0.858 217 R HN 0.618 nan 8.270 nan 0.000 0.439 218 F N -0.146 119.858 119.950 0.090 0.000 2.051 218 F HA -0.332 4.193 4.527 -0.003 0.000 0.296 218 F C 2.794 178.633 175.800 0.064 0.000 1.122 218 F CA 0.629 58.680 58.000 0.084 0.000 1.201 218 F CB -0.423 38.638 39.000 0.102 0.000 0.978 218 F HN 0.178 nan 8.300 nan 0.000 0.472 219 C N -0.367 119.098 119.300 0.276 0.000 2.411 219 C HA -0.172 4.286 4.460 -0.003 0.000 0.279 219 C C 2.974 178.036 174.990 0.121 0.000 1.288 219 C CA 1.245 60.362 59.018 0.165 0.000 1.764 219 C CB -1.129 26.690 27.740 0.130 0.000 1.974 219 C HN 0.436 nan 8.230 nan 0.000 0.498 220 S N 0.919 116.688 115.700 0.115 0.000 2.338 220 S HA -0.152 4.316 4.470 -0.003 0.000 0.218 220 S C 1.564 176.214 174.600 0.083 0.000 1.032 220 S CA 1.318 59.568 58.200 0.083 0.000 0.999 220 S CB -0.582 62.660 63.200 0.070 0.000 0.905 220 S HN 0.706 nan 8.310 nan 0.000 0.439 221 N N 0.975 119.739 118.700 0.105 0.000 2.348 221 N HA -0.061 4.677 4.740 -0.003 0.000 0.185 221 N C 1.078 176.626 175.510 0.062 0.000 1.019 221 N CA 0.784 53.884 53.050 0.083 0.000 0.880 221 N CB -0.209 38.337 38.487 0.099 0.000 0.965 221 N HN 0.320 nan 8.380 nan 0.000 0.437 222 L N 0.399 121.666 121.223 0.073 0.000 2.592 222 L HA 0.161 4.499 4.340 -0.003 0.000 0.227 222 L C 0.204 177.106 176.870 0.052 0.000 1.127 222 L CA -0.312 54.562 54.840 0.056 0.000 0.884 222 L CB 0.071 42.168 42.059 0.064 0.000 1.065 222 L HN 0.201 nan 8.230 nan 0.000 0.457 223 C N 0.887 120.219 119.300 0.054 0.000 4.167 223 C HA -0.187 4.271 4.460 -0.003 0.000 0.302 223 C C 0.661 175.680 174.990 0.048 0.000 1.384 223 C CA -0.209 58.836 59.018 0.045 0.000 2.041 223 C CB -3.236 24.525 27.740 0.035 0.000 1.303 223 C HN 0.300 nan 8.230 nan 0.000 0.718 224 L N 2.378 123.637 121.223 0.059 0.000 2.307 224 L HA 0.490 4.828 4.340 -0.003 0.000 0.282 224 L C -1.328 175.577 176.870 0.058 0.000 1.051 224 L CA -1.467 53.411 54.840 0.063 0.000 0.804 224 L CB 0.938 43.045 42.059 0.081 0.000 1.197 224 L HN 0.096 nan 8.230 nan 0.000 0.431 225 P HA -0.013 nan 4.420 nan 0.000 0.267 225 P C 0.206 177.538 177.300 0.053 0.000 1.205 225 P CA -0.274 62.852 63.100 0.044 0.000 0.765 225 P CB 0.865 32.586 31.700 0.034 0.000 0.828 226 K N 2.873 123.298 120.400 0.042 0.000 2.184 226 K HA -0.304 4.014 4.320 -0.003 0.000 0.210 226 K C 1.731 178.366 176.600 0.059 0.000 1.048 226 K CA 1.745 58.058 56.287 0.044 0.000 0.931 226 K CB -0.107 32.410 32.500 0.028 0.000 0.718 226 K HN 0.306 nan 8.250 nan 0.000 0.465 227 Q N 0.207 120.042 119.800 0.058 0.000 2.096 227 Q HA -0.128 4.210 4.340 -0.003 0.000 0.204 227 Q C 2.261 178.360 176.000 0.165 0.000 0.982 227 Q CA 1.555 57.408 55.803 0.083 0.000 0.850 227 Q CB -0.259 28.500 28.738 0.034 0.000 0.901 227 Q HN 0.303 nan 8.270 nan 0.000 0.422 228 V N 0.801 120.811 119.914 0.160 0.000 2.283 228 V HA -0.259 3.859 4.120 -0.003 0.000 0.243 228 V C 2.509 178.685 176.094 0.136 0.000 1.039 228 V CA 1.966 64.383 62.300 0.195 0.000 1.016 228 V CB -0.722 31.195 31.823 0.157 0.000 0.650 228 V HN 0.411 nan 8.190 nan 0.000 0.449 229 Q N -0.468 119.396 119.800 0.106 0.000 2.156 229 Q HA -0.295 4.043 4.340 -0.003 0.000 0.211 229 Q C 2.219 178.267 176.000 0.080 0.000 0.995 229 Q CA 2.457 58.313 55.803 0.089 0.000 0.877 229 Q CB -0.179 28.603 28.738 0.073 0.000 0.920 229 Q HN 0.595 nan 8.270 nan 0.000 0.416 230 M N -0.603 119.048 119.600 0.085 0.000 2.132 230 M HA -0.124 4.354 4.480 -0.003 0.000 0.263 230 M C 2.344 178.699 176.300 0.092 0.000 1.065 230 M CA 1.253 56.603 55.300 0.082 0.000 1.122 230 M CB -0.293 32.353 32.600 0.077 0.000 1.365 230 M HN 0.360 nan 8.290 nan 0.000 0.411 231 A N 0.766 123.644 122.820 0.097 0.000 1.858 231 A HA -0.100 4.218 4.320 -0.003 0.000 0.216 231 A C 2.406 179.966 177.584 -0.041 0.000 1.190 231 A CA 2.120 54.166 52.037 0.014 0.000 0.617 231 A CB -1.089 17.885 19.000 -0.042 0.000 0.827 231 A HN 0.479 nan 8.150 nan 0.000 0.443 232 A N -0.890 121.924 122.820 -0.010 0.000 1.859 232 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 232 A C 2.317 179.903 177.584 0.003 0.000 1.198 232 A CA 2.652 54.680 52.037 -0.014 0.000 0.629 232 A CB -1.624 17.408 19.000 0.054 0.000 0.830 232 A HN 0.462 nan 8.150 nan 0.000 0.446 233 T N -1.075 113.502 114.554 0.038 0.000 2.685 233 T HA -0.245 4.103 4.350 -0.003 0.000 0.268 233 T C 1.882 176.591 174.700 0.015 0.000 1.034 233 T CA 1.677 63.796 62.100 0.032 0.000 1.149 233 T CB -0.545 68.347 68.868 0.041 0.000 0.860 233 T HN 0.656 nan 8.240 nan 0.000 0.449 234 H N 0.773 119.812 119.070 -0.051 0.000 2.299 234 H HA 0.017 4.571 4.556 -0.004 0.000 0.302 234 H C 2.364 177.632 175.328 -0.099 0.000 1.078 234 H CA 1.493 57.504 56.048 -0.061 0.000 1.323 234 H CB -0.371 29.358 29.762 -0.056 0.000 1.381 234 H HN 0.334 nan 8.280 nan 0.000 0.498 235 I N 0.954 121.469 120.570 -0.091 0.000 2.151 235 I HA -0.317 3.851 4.170 -0.003 0.000 0.243 235 I C 3.020 179.050 176.117 -0.145 0.000 1.080 235 I CA 1.238 62.425 61.300 -0.189 0.000 1.339 235 I CB -0.444 37.371 38.000 -0.308 0.000 1.039 235 I HN 0.276 nan 8.210 nan 0.000 0.409 236 A N 0.550 123.316 122.820 -0.090 0.000 1.851 236 A HA -0.255 4.063 4.320 -0.003 0.000 0.216 236 A C 2.478 180.019 177.584 -0.072 0.000 1.195 236 A CA 1.754 53.762 52.037 -0.049 0.000 0.622 236 A CB -0.723 18.277 19.000 0.000 0.000 0.831 236 A HN 0.303 nan 8.150 nan 0.000 0.444 237 R N -0.610 119.830 120.500 -0.101 0.000 2.096 237 R HA -0.178 4.160 4.340 -0.003 0.000 0.240 237 R C 2.214 178.429 176.300 -0.142 0.000 1.139 237 R CA 1.852 57.883 56.100 -0.115 0.000 0.952 237 R CB -0.263 29.954 30.300 -0.140 0.000 0.854 237 R HN 0.337 nan 8.270 nan 0.000 0.436 238 K N 0.100 120.367 120.400 -0.221 0.000 2.026 238 K HA -0.099 4.219 4.320 -0.003 0.000 0.208 238 K C 1.989 178.524 176.600 -0.107 0.000 1.048 238 K CA 1.411 57.585 56.287 -0.189 0.000 0.929 238 K CB -0.432 31.926 32.500 -0.237 0.000 0.713 238 K HN 0.239 nan 8.250 nan 0.000 0.439 239 A N 0.837 123.598 122.820 -0.098 0.000 1.892 239 A HA -0.176 4.142 4.320 -0.003 0.000 0.218 239 A C 2.447 180.007 177.584 -0.041 0.000 1.188 239 A CA 2.188 54.188 52.037 -0.061 0.000 0.631 239 A CB -0.811 18.156 19.000 -0.054 0.000 0.822 239 A HN 0.128 nan 8.150 nan 0.000 0.447 240 V N -0.210 119.681 119.914 -0.038 0.000 2.427 240 V HA -0.235 3.883 4.120 -0.003 0.000 0.248 240 V C 2.356 178.435 176.094 -0.025 0.000 1.051 240 V CA 2.166 64.453 62.300 -0.022 0.000 1.048 240 V CB -0.842 30.973 31.823 -0.014 0.000 0.666 240 V HN 0.639 nan 8.190 nan 0.000 0.456 241 E N 0.110 120.286 120.200 -0.039 0.000 2.110 241 E HA -0.145 4.203 4.350 -0.003 0.000 0.193 241 E C 1.903 178.487 176.600 -0.026 0.000 0.988 241 E CA 1.053 57.432 56.400 -0.035 0.000 0.804 241 E CB -0.123 29.547 29.700 -0.050 0.000 0.745 241 E HN 0.501 nan 8.360 nan 0.000 0.458 242 L N 0.771 121.977 121.223 -0.029 0.000 2.627 242 L HA 0.012 4.350 4.340 -0.003 0.000 0.233 242 L C 0.149 177.011 176.870 -0.014 0.000 1.144 242 L CA -0.169 54.659 54.840 -0.021 0.000 0.892 242 L CB -0.123 41.922 42.059 -0.024 0.000 1.039 242 L HN 0.096 nan 8.230 nan 0.000 0.442 243 D N 0.399 120.791 120.400 -0.013 0.000 2.697 243 D HA -0.221 4.417 4.640 -0.003 0.000 0.238 243 D C 0.796 177.093 176.300 -0.005 0.000 1.152 243 D CA 0.578 54.575 54.000 -0.006 0.000 0.666 243 D CB -0.886 39.913 40.800 -0.003 0.000 1.037 243 D HN 0.272 nan 8.370 nan 0.000 0.423 244 L N -0.644 120.574 121.223 -0.008 0.000 2.375 244 L HA 0.033 4.371 4.340 -0.003 0.000 0.215 244 L C 1.617 178.488 176.870 0.000 0.000 1.108 244 L CA 0.756 55.592 54.840 -0.006 0.000 0.830 244 L CB 0.216 42.267 42.059 -0.015 0.000 0.959 244 L HN 0.274 nan 8.230 nan 0.000 0.457 245 V N -2.828 117.088 119.914 0.003 0.000 2.666 245 V HA 0.373 4.491 4.120 -0.003 0.000 0.306 245 V C -2.476 173.626 176.094 0.012 0.000 1.156 245 V CA -1.682 60.624 62.300 0.010 0.000 1.274 245 V CB -0.435 31.397 31.823 0.015 0.000 1.536 245 V HN -0.043 nan 8.190 nan 0.000 0.640 246 P HA 0.265 nan 4.420 nan 0.000 0.268 246 P C 1.183 178.492 177.300 0.015 0.000 1.204 246 P CA 1.806 64.913 63.100 0.012 0.000 0.768 246 P CB 1.274 32.980 31.700 0.010 0.000 0.842 247 G N 2.668 111.479 108.800 0.018 0.000 2.267 247 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.257 247 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.257 247 G C 0.421 175.334 174.900 0.022 0.000 0.998 247 G CA 0.013 45.125 45.100 0.019 0.000 0.620 247 G HN 0.585 nan 8.290 nan 0.000 0.529 248 R N 1.033 121.546 120.500 0.021 0.000 2.594 248 R HA 0.561 4.899 4.340 -0.003 0.000 0.272 248 R C 0.955 177.273 176.300 0.029 0.000 1.074 248 R CA 0.653 56.766 56.100 0.022 0.000 1.105 248 R CB 0.893 31.207 30.300 0.022 0.000 1.008 248 R HN 0.300 nan 8.270 nan 0.000 0.472 249 S N 2.673 118.389 115.700 0.026 0.000 2.562 249 S HA 0.108 4.576 4.470 -0.003 0.000 0.281 249 S C -1.558 173.064 174.600 0.036 0.000 1.333 249 S CA -1.322 56.897 58.200 0.032 0.000 1.052 249 S CB 0.664 63.875 63.200 0.019 0.000 0.884 249 S HN 0.387 nan 8.310 nan 0.000 0.506 250 P HA -0.055 nan 4.420 nan 0.000 0.218 250 P C 1.103 178.439 177.300 0.061 0.000 1.148 250 P CA 0.984 64.132 63.100 0.081 0.000 0.822 250 P CB 0.049 31.831 31.700 0.137 0.000 0.784 251 I N -1.000 119.550 120.570 -0.033 0.000 2.286 251 I HA -0.239 3.929 4.170 -0.003 0.000 0.248 251 I C 2.155 178.277 176.117 0.009 0.000 1.115 251 I CA 1.525 62.762 61.300 -0.106 0.000 1.392 251 I CB -0.600 37.257 38.000 -0.238 0.000 1.065 251 I HN -0.081 nan 8.210 nan 0.000 0.418 252 S N -0.077 115.625 115.700 0.003 0.000 2.355 252 S HA -0.132 4.336 4.470 -0.003 0.000 0.222 252 S C 2.122 176.748 174.600 0.044 0.000 1.031 252 S CA 1.299 59.506 58.200 0.012 0.000 0.993 252 S CB -0.413 62.791 63.200 0.007 0.000 0.859 252 S HN 0.233 nan 8.310 nan 0.000 0.453 253 V N 2.216 122.162 119.914 0.053 0.000 2.343 253 V HA -0.185 3.933 4.120 -0.003 0.000 0.247 253 V C 2.685 178.834 176.094 0.091 0.000 1.051 253 V CA 1.605 63.944 62.300 0.065 0.000 1.036 253 V CB -1.298 30.556 31.823 0.051 0.000 0.654 253 V HN 0.535 nan 8.190 nan 0.000 0.451 254 A N 0.234 123.125 122.820 0.118 0.000 1.883 254 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 254 A C 2.469 180.164 177.584 0.186 0.000 1.186 254 A CA 2.261 54.401 52.037 0.172 0.000 0.624 254 A CB -0.937 18.216 19.000 0.256 0.000 0.822 254 A HN 0.582 nan 8.150 nan 0.000 0.444 255 A N -0.241 122.672 122.820 0.156 0.000 1.908 255 A HA 0.081 4.399 4.320 -0.003 0.000 0.218 255 A C 2.495 180.155 177.584 0.126 0.000 1.181 255 A CA 2.379 54.475 52.037 0.098 0.000 0.627 255 A CB -1.004 17.994 19.000 -0.003 0.000 0.818 255 A HN 1.128 nan 8.150 nan 0.000 0.445 256 A N -0.402 122.497 122.820 0.131 0.000 1.930 256 A HA 0.233 4.551 4.320 -0.003 0.000 0.217 256 A C 2.495 180.244 177.584 0.276 0.000 1.175 256 A CA 1.892 54.056 52.037 0.212 0.000 0.627 256 A CB -0.942 18.179 19.000 0.202 0.000 0.815 256 A HN 1.028 nan 8.150 nan 0.000 0.443 257 A N 0.199 123.120 122.820 0.168 0.000 1.877 257 A HA -0.091 4.227 4.320 -0.003 0.000 0.216 257 A C 2.112 179.765 177.584 0.115 0.000 1.186 257 A CA 1.508 53.605 52.037 0.100 0.000 0.620 257 A CB -0.651 18.375 19.000 0.043 0.000 0.822 257 A HN 0.485 nan 8.150 nan 0.000 0.443 258 I N -1.954 118.706 120.570 0.150 0.000 2.151 258 I HA -0.320 3.848 4.170 -0.003 0.000 0.243 258 I C 2.491 178.706 176.117 0.163 0.000 1.080 258 I CA 2.135 63.525 61.300 0.149 0.000 1.339 258 I CB -0.521 37.582 38.000 0.171 0.000 1.039 258 I HN 0.570 nan 8.210 nan 0.000 0.409 259 Y N 1.148 121.494 120.300 0.076 0.000 2.097 259 Y HA -0.368 4.180 4.550 -0.003 0.000 0.282 259 Y C 2.755 178.730 175.900 0.124 0.000 1.152 259 Y CA 2.166 60.297 58.100 0.051 0.000 1.136 259 Y CB -0.206 38.238 38.460 -0.027 0.000 0.975 259 Y HN 0.058 nan 8.280 nan 0.000 0.498 260 M N -0.024 119.742 119.600 0.277 0.000 2.065 260 M HA -0.254 4.224 4.480 -0.003 0.000 0.259 260 M C 2.328 178.752 176.300 0.207 0.000 1.069 260 M CA 2.306 57.790 55.300 0.307 0.000 1.110 260 M CB -0.425 32.352 32.600 0.295 0.000 1.328 260 M HN 0.429 nan 8.290 nan 0.000 0.405 261 A N 0.134 123.019 122.820 0.109 0.000 1.851 261 A HA -0.231 4.087 4.320 -0.003 0.000 0.216 261 A C 2.242 179.940 177.584 0.189 0.000 1.195 261 A CA 2.777 54.901 52.037 0.147 0.000 0.622 261 A CB -1.480 17.551 19.000 0.051 0.000 0.831 261 A HN 0.751 nan 8.150 nan 0.000 0.444 262 S N -1.082 114.678 115.700 0.099 0.000 2.400 262 S HA -0.226 4.242 4.470 -0.003 0.000 0.232 262 S C 1.791 176.409 174.600 0.030 0.000 1.025 262 S CA 1.600 59.841 58.200 0.069 0.000 0.993 262 S CB -0.452 62.764 63.200 0.028 0.000 0.808 262 S HN 0.546 nan 8.310 nan 0.000 0.478 263 Q N 0.540 120.309 119.800 -0.051 0.000 2.435 263 Q HA 0.275 4.613 4.340 -0.003 0.000 0.207 263 Q C 2.017 178.075 176.000 0.096 0.000 0.956 263 Q CA 1.050 56.811 55.803 -0.070 0.000 0.917 263 Q CB -0.353 28.232 28.738 -0.254 0.000 0.997 263 Q HN 0.800 nan 8.270 nan 0.000 0.497 264 A N -0.371 122.579 122.820 0.217 0.000 2.308 264 A HA 0.205 4.523 4.320 -0.003 0.000 0.217 264 A C 0.804 178.585 177.584 0.330 0.000 1.216 264 A CA -0.038 52.189 52.037 0.317 0.000 0.864 264 A CB 0.456 19.679 19.000 0.371 0.000 0.902 264 A HN 0.083 nan 8.150 nan 0.000 0.499 265 S N -1.948 113.895 115.700 0.239 0.000 2.726 265 S HA 0.603 5.071 4.470 -0.003 0.000 0.308 265 S C 1.309 175.961 174.600 0.086 0.000 1.115 265 S CA -0.051 58.251 58.200 0.169 0.000 0.965 265 S CB 1.655 64.974 63.200 0.198 0.000 1.145 265 S HN 0.483 nan 8.310 nan 0.000 0.532 266 A N 0.485 123.333 122.820 0.047 0.000 1.968 266 A HA 0.051 4.369 4.320 -0.003 0.000 0.217 266 A C 1.009 178.612 177.584 0.031 0.000 1.169 266 A CA 1.086 53.140 52.037 0.028 0.000 0.638 266 A CB -0.218 18.787 19.000 0.009 0.000 0.812 266 A HN 0.598 nan 8.150 nan 0.000 0.446 267 E N 1.497 121.722 120.200 0.041 0.000 2.392 267 E HA 0.117 4.465 4.350 -0.003 0.000 0.307 267 E C -0.521 176.103 176.600 0.041 0.000 1.505 267 E CA 0.011 56.435 56.400 0.040 0.000 1.716 267 E CB -0.399 29.327 29.700 0.044 0.000 1.450 267 E HN 0.503 nan 8.360 nan 0.000 0.484 268 K N 1.129 121.547 120.400 0.029 0.000 2.485 268 K HA 0.116 4.434 4.320 -0.003 0.000 0.277 268 K C 0.521 177.126 176.600 0.008 0.000 0.990 268 K CA 0.202 56.492 56.287 0.006 0.000 0.994 268 K CB 0.893 33.391 32.500 -0.003 0.000 0.906 268 K HN -0.076 nan 8.250 nan 0.000 0.488 269 R N 1.038 121.535 120.500 -0.006 0.000 2.795 269 R HA 0.284 4.622 4.340 -0.003 0.000 0.275 269 R C -0.437 175.910 176.300 0.078 0.000 0.981 269 R CA -0.766 55.355 56.100 0.035 0.000 0.917 269 R CB 2.093 32.425 30.300 0.053 0.000 1.202 269 R HN 0.530 nan 8.270 nan 0.000 0.469 270 T N 1.801 116.414 114.554 0.098 0.000 2.889 270 T HA 0.079 4.427 4.350 -0.003 0.000 0.291 270 T C 1.442 176.228 174.700 0.144 0.000 0.995 270 T CA -0.062 62.116 62.100 0.131 0.000 1.092 270 T CB 1.022 69.925 68.868 0.058 0.000 0.954 270 T HN 0.383 nan 8.240 nan 0.000 0.506 271 Q N 2.086 121.953 119.800 0.112 0.000 2.133 271 Q HA -0.208 4.130 4.340 -0.003 0.000 0.208 271 Q C 2.236 178.193 176.000 -0.073 0.000 0.991 271 Q CA 1.670 57.401 55.803 -0.119 0.000 0.867 271 Q CB -0.045 28.506 28.738 -0.311 0.000 0.911 271 Q HN 0.547 nan 8.270 nan 0.000 0.417 272 K N 0.897 121.271 120.400 -0.043 0.000 2.057 272 K HA -0.218 4.100 4.320 -0.003 0.000 0.207 272 K C 1.759 178.338 176.600 -0.035 0.000 1.049 272 K CA 1.498 57.760 56.287 -0.042 0.000 0.931 272 K CB 0.056 32.539 32.500 -0.028 0.000 0.714 272 K HN 0.216 nan 8.250 nan 0.000 0.440 273 E N 0.475 120.669 120.200 -0.011 0.000 2.038 273 E HA -0.192 4.156 4.350 -0.003 0.000 0.195 273 E C 2.104 178.684 176.600 -0.034 0.000 1.000 273 E CA 1.626 58.019 56.400 -0.011 0.000 0.803 273 E CB -0.110 29.598 29.700 0.014 0.000 0.750 273 E HN 0.302 nan 8.360 nan 0.000 0.448 274 I N 0.594 121.152 120.570 -0.019 0.000 2.163 274 I HA -0.229 3.939 4.170 -0.003 0.000 0.243 274 I C 2.532 178.567 176.117 -0.136 0.000 1.085 274 I CA 1.304 62.570 61.300 -0.057 0.000 1.347 274 I CB -0.579 37.429 38.000 0.013 0.000 1.044 274 I HN 0.205 nan 8.210 nan 0.000 0.408 275 G N 0.358 109.092 108.800 -0.111 0.000 2.440 275 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.218 275 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.218 275 G C 1.310 176.130 174.900 -0.134 0.000 1.154 275 G CA 1.091 46.113 45.100 -0.129 0.000 0.767 275 G HN 0.330 nan 8.290 nan 0.000 0.552 276 D N 0.404 120.742 120.400 -0.103 0.000 2.144 276 D HA -0.082 4.556 4.640 -0.003 0.000 0.199 276 D C 2.429 178.658 176.300 -0.119 0.000 0.984 276 D CA 0.698 54.645 54.000 -0.088 0.000 0.834 276 D CB -0.005 40.761 40.800 -0.056 0.000 0.955 276 D HN 0.278 nan 8.370 nan 0.000 0.465 277 I N 1.326 121.798 120.570 -0.163 0.000 2.286 277 I HA -0.129 4.039 4.170 -0.003 0.000 0.245 277 I C 2.410 178.259 176.117 -0.448 0.000 1.104 277 I CA 0.685 61.856 61.300 -0.216 0.000 1.397 277 I CB -0.376 37.518 38.000 -0.176 0.000 1.072 277 I HN -0.125 nan 8.210 nan 0.000 0.417 278 A N -0.245 122.194 122.820 -0.635 0.000 2.119 278 A HA 0.318 4.636 4.320 -0.003 0.000 0.216 278 A C 1.873 179.234 177.584 -0.372 0.000 1.152 278 A CA 0.818 52.299 52.037 -0.926 0.000 0.708 278 A CB -0.927 17.606 19.000 -0.778 0.000 0.805 278 A HN 0.599 nan 8.150 nan 0.000 0.460 279 G N -0.989 107.675 108.800 -0.228 0.000 2.212 279 G HA2 0.010 3.968 3.960 -0.003 0.000 0.255 279 G HA3 0.010 3.968 3.960 -0.003 0.000 0.255 279 G C 0.161 175.004 174.900 -0.096 0.000 1.062 279 G CA 0.715 45.746 45.100 -0.116 0.000 0.815 279 G HN 1.919 nan 8.290 nan 0.000 0.497 280 V N -3.118 116.728 119.914 -0.113 0.000 2.962 280 V HA 0.978 5.097 4.120 -0.003 0.000 0.313 280 V C 0.366 176.410 176.094 -0.082 0.000 1.099 280 V CA -0.427 61.821 62.300 -0.086 0.000 0.971 280 V CB 1.903 33.675 31.823 -0.086 0.000 1.028 280 V HN 1.863 nan 8.190 nan 0.000 0.430 281 A N 2.638 125.418 122.820 -0.067 0.000 2.371 281 A HA 0.502 4.820 4.320 -0.003 0.000 0.257 281 A C 0.953 178.488 177.584 -0.082 0.000 1.089 281 A CA 0.311 52.308 52.037 -0.066 0.000 0.794 281 A CB 0.267 19.235 19.000 -0.052 0.000 1.029 281 A HN 1.302 nan 8.150 nan 0.000 0.488 282 D N 1.589 121.934 120.400 -0.092 0.000 2.263 282 D HA -0.178 4.460 4.640 -0.003 0.000 0.208 282 D C 1.437 177.662 176.300 -0.125 0.000 0.971 282 D CA 1.558 55.482 54.000 -0.127 0.000 0.867 282 D CB -0.895 39.826 40.800 -0.131 0.000 0.929 282 D HN 0.477 nan 8.370 nan 0.000 0.492 283 V N -1.745 118.117 119.914 -0.087 0.000 2.548 283 V HA -0.131 3.987 4.120 -0.003 0.000 0.249 283 V C 2.070 178.127 176.094 -0.061 0.000 1.055 283 V CA 1.768 64.025 62.300 -0.072 0.000 1.065 283 V CB -1.170 30.623 31.823 -0.051 0.000 0.681 283 V HN 0.121 nan 8.190 nan 0.000 0.462 284 T N 1.322 115.841 114.554 -0.058 0.000 2.746 284 T HA -0.021 4.327 4.350 -0.003 0.000 0.267 284 T C 1.857 176.531 174.700 -0.044 0.000 1.039 284 T CA 2.281 64.355 62.100 -0.042 0.000 1.142 284 T CB -0.400 68.443 68.868 -0.042 0.000 0.866 284 T HN 0.504 nan 8.240 nan 0.000 0.444 285 I N 0.476 120.997 120.570 -0.081 0.000 2.202 285 I HA -0.144 4.024 4.170 -0.003 0.000 0.242 285 I C 2.855 178.922 176.117 -0.082 0.000 1.091 285 I CA 1.235 62.476 61.300 -0.098 0.000 1.368 285 I CB -0.344 37.535 38.000 -0.201 0.000 1.058 285 I HN 0.104 nan 8.210 nan 0.000 0.410 286 R N 0.300 120.725 120.500 -0.124 0.000 2.105 286 R HA -0.226 4.112 4.340 -0.003 0.000 0.239 286 R C 2.347 178.671 176.300 0.041 0.000 1.135 286 R CA 1.531 57.590 56.100 -0.068 0.000 0.967 286 R CB -0.216 30.029 30.300 -0.093 0.000 0.861 286 R HN 0.440 nan 8.270 nan 0.000 0.442 287 Q N -0.494 119.314 119.800 0.014 0.000 2.020 287 Q HA -0.122 4.216 4.340 -0.003 0.000 0.202 287 Q C 2.113 178.143 176.000 0.051 0.000 0.982 287 Q CA 1.929 57.747 55.803 0.026 0.000 0.838 287 Q CB 0.094 28.836 28.738 0.007 0.000 0.899 287 Q HN 0.204 nan 8.270 nan 0.000 0.423 288 S N -0.508 115.226 115.700 0.058 0.000 2.383 288 S HA -0.163 4.305 4.470 -0.003 0.000 0.227 288 S C 1.523 176.189 174.600 0.111 0.000 1.026 288 S CA 0.962 59.203 58.200 0.069 0.000 0.981 288 S CB -0.377 62.862 63.200 0.064 0.000 0.818 288 S HN 0.448 nan 8.310 nan 0.000 0.472 289 Y N 2.466 122.779 120.300 0.023 0.000 2.165 289 Y HA -0.140 4.408 4.550 -0.003 0.000 0.286 289 Y C 2.289 178.251 175.900 0.104 0.000 1.155 289 Y CA 1.566 59.712 58.100 0.077 0.000 1.164 289 Y CB -0.212 38.279 38.460 0.052 0.000 0.978 289 Y HN 0.079 nan 8.280 nan 0.000 0.513 290 R N -0.255 120.313 120.500 0.114 0.000 2.127 290 R HA -0.166 4.172 4.340 -0.003 0.000 0.238 290 R C 2.167 178.472 176.300 0.008 0.000 1.134 290 R CA 1.698 57.813 56.100 0.024 0.000 0.975 290 R CB -0.416 29.907 30.300 0.038 0.000 0.865 290 R HN 0.405 nan 8.270 nan 0.000 0.447 291 L N 0.327 121.558 121.223 0.014 0.000 2.179 291 L HA -0.051 4.287 4.340 -0.003 0.000 0.208 291 L C 2.258 179.125 176.870 -0.007 0.000 1.096 291 L CA 0.822 55.668 54.840 0.010 0.000 0.779 291 L CB -0.152 41.916 42.059 0.014 0.000 0.922 291 L HN 0.244 nan 8.230 nan 0.000 0.443 292 I N -5.040 115.509 120.570 -0.035 0.000 3.035 292 I HA -0.144 4.024 4.170 -0.003 0.000 0.271 292 I C 2.535 178.594 176.117 -0.097 0.000 1.190 292 I CA 0.477 61.739 61.300 -0.062 0.000 1.472 292 I CB -0.615 37.347 38.000 -0.063 0.000 1.116 292 I HN 0.019 nan 8.210 nan 0.000 0.443 293 Y N 3.642 123.762 120.300 -0.300 0.000 2.139 293 Y HA -0.141 4.407 4.550 -0.003 0.000 0.282 293 Y C -0.548 175.272 175.900 -0.133 0.000 1.179 293 Y CA 2.216 60.130 58.100 -0.309 0.000 1.161 293 Y CB -1.579 36.627 38.460 -0.423 0.000 0.970 293 Y HN 0.203 nan 8.280 nan 0.000 0.511 294 P HA -0.124 nan 4.420 nan 0.000 0.223 294 P C 0.639 177.880 177.300 -0.099 0.000 1.144 294 P CA 1.532 64.618 63.100 -0.024 0.000 0.783 294 P CB 0.133 31.855 31.700 0.037 0.000 0.771 295 R N -1.642 118.794 120.500 -0.107 0.000 2.577 295 R HA 0.388 4.726 4.340 -0.003 0.000 0.344 295 R C 1.576 177.830 176.300 -0.077 0.000 1.037 295 R CA 0.162 56.215 56.100 -0.077 0.000 1.102 295 R CB -0.349 29.924 30.300 -0.045 0.000 1.313 295 R HN 0.058 nan 8.270 nan 0.000 0.561 296 A N 3.242 125.976 122.820 -0.143 0.000 1.915 296 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 296 A C -0.323 177.342 177.584 0.135 0.000 1.198 296 A CA 1.706 53.716 52.037 -0.044 0.000 0.647 296 A CB -1.311 17.601 19.000 -0.147 0.000 0.825 296 A HN 0.180 nan 8.150 nan 0.000 0.456 297 P HA -0.166 nan 4.420 nan 0.000 0.215 297 P C 0.344 177.734 177.300 0.149 0.000 1.157 297 P CA 1.553 64.711 63.100 0.098 0.000 0.868 297 P CB -0.297 31.401 31.700 -0.003 0.000 0.788 298 D N -0.578 119.871 120.400 0.082 0.000 2.348 298 D HA 0.014 4.652 4.640 -0.003 0.000 0.216 298 D C 2.013 178.372 176.300 0.098 0.000 0.970 298 D CA 0.603 54.652 54.000 0.082 0.000 0.889 298 D CB -0.012 40.810 40.800 0.037 0.000 0.912 298 D HN 0.297 nan 8.370 nan 0.000 0.524 299 L N -0.669 120.606 121.223 0.086 0.000 2.354 299 L HA 0.095 4.433 4.340 -0.003 0.000 0.212 299 L C 0.819 177.722 176.870 0.055 0.000 1.091 299 L CA 0.051 54.899 54.840 0.012 0.000 0.828 299 L CB -0.046 41.939 42.059 -0.124 0.000 0.973 299 L HN -0.141 nan 8.230 nan 0.000 0.461 300 F N 0.872 120.874 119.950 0.085 0.000 2.444 300 F HA 0.185 4.710 4.527 -0.003 0.000 0.331 300 F C -1.725 174.044 175.800 -0.052 0.000 1.167 300 F CA -1.913 56.076 58.000 -0.019 0.000 1.262 300 F CB -0.237 38.720 39.000 -0.071 0.000 1.196 300 F HN -0.272 nan 8.300 nan 0.000 0.583 301 P HA 0.049 nan 4.420 nan 0.000 0.271 301 P C 0.643 177.925 177.300 -0.030 0.000 1.216 301 P CA 0.085 62.955 63.100 -0.382 0.000 0.771 301 P CB 0.618 32.107 31.700 -0.351 0.000 0.864 302 T N -1.225 113.316 114.554 -0.021 0.000 2.721 302 T HA -0.190 4.159 4.350 -0.003 0.000 0.268 302 T C 0.523 175.258 174.700 0.058 0.000 1.038 302 T CA 1.435 63.568 62.100 0.055 0.000 1.145 302 T CB -0.643 68.250 68.868 0.042 0.000 0.858 302 T HN 0.311 nan 8.240 nan 0.000 0.459 303 D N 1.081 121.496 120.400 0.024 0.000 2.638 303 D HA 0.394 5.032 4.640 -0.003 0.000 0.245 303 D C -1.331 174.966 176.300 -0.004 0.000 1.176 303 D CA -0.379 53.625 54.000 0.008 0.000 0.996 303 D CB -0.164 40.628 40.800 -0.014 0.000 1.012 303 D HN 0.396 nan 8.370 nan 0.000 0.515 304 F N 0.995 120.823 119.950 -0.203 0.000 2.469 304 F HA 0.328 4.852 4.527 -0.004 0.000 0.332 304 F C 0.305 175.817 175.800 -0.481 0.000 1.103 304 F CA -1.122 56.647 58.000 -0.386 0.000 0.979 304 F CB 1.404 40.055 39.000 -0.581 0.000 1.137 304 F HN -0.314 nan 8.300 nan 0.000 0.463 305 K N 6.043 125.675 120.400 -1.279 0.000 2.150 305 K HA 0.222 4.540 4.320 -0.003 0.000 0.261 305 K C -1.156 174.893 176.600 -0.918 0.000 1.127 305 K CA -0.064 55.711 56.287 -0.852 0.000 0.989 305 K CB -0.468 31.668 32.500 -0.607 0.000 1.475 305 K HN 0.404 nan 8.250 nan 0.000 0.391 306 F N 2.867 122.629 119.950 -0.313 0.000 2.552 306 F HA -0.071 4.454 4.527 -0.003 0.000 0.342 306 F C 1.584 177.335 175.800 -0.082 0.000 1.257 306 F CA 0.178 58.126 58.000 -0.086 0.000 1.058 306 F CB 0.027 39.000 39.000 -0.045 0.000 1.288 306 F HN 0.591 nan 8.300 nan 0.000 0.627 307 D N 1.618 122.068 120.400 0.083 0.000 2.104 307 D HA -0.153 4.486 4.640 -0.003 0.000 0.194 307 D C 0.340 176.699 176.300 0.098 0.000 0.994 307 D CA 1.245 55.279 54.000 0.057 0.000 0.830 307 D CB 0.337 41.166 40.800 0.047 0.000 0.959 307 D HN 0.333 nan 8.370 nan 0.000 0.452 308 T N 2.912 117.559 114.554 0.155 0.000 2.797 308 T HA 0.380 4.729 4.350 -0.003 0.000 0.279 308 T C -2.453 172.296 174.700 0.083 0.000 0.991 308 T CA -1.315 60.847 62.100 0.103 0.000 0.979 308 T CB 2.258 71.182 68.868 0.094 0.000 0.943 308 T HN 0.061 nan 8.240 nan 0.000 0.444 309 P HA 0.032 nan 4.420 nan 0.000 0.267 309 P C 1.359 178.437 177.300 -0.370 0.000 1.200 309 P CA -0.246 62.707 63.100 -0.245 0.000 0.772 309 P CB 0.576 32.179 31.700 -0.161 0.000 0.855 310 V N 0.509 119.947 119.914 -0.794 0.000 2.370 310 V HA -0.289 3.829 4.120 -0.003 0.000 0.252 310 V C 1.748 177.698 176.094 -0.240 0.000 1.068 310 V CA 2.250 64.203 62.300 -0.579 0.000 1.061 310 V CB -1.477 29.958 31.823 -0.647 0.000 0.656 310 V HN 0.403 nan 8.190 nan 0.000 0.455 311 D N 0.899 121.182 120.400 -0.195 0.000 2.075 311 D HA -0.108 4.530 4.640 -0.003 0.000 0.196 311 D C 2.065 178.378 176.300 0.023 0.000 0.985 311 D CA 1.422 55.378 54.000 -0.073 0.000 0.834 311 D CB -0.440 40.323 40.800 -0.063 0.000 0.987 311 D HN 0.468 nan 8.370 nan 0.000 0.452 312 K N 0.212 120.615 120.400 0.006 0.000 2.640 312 K HA -0.069 4.249 4.320 -0.003 0.000 0.193 312 K C 0.254 176.915 176.600 0.102 0.000 1.036 312 K CA -0.196 56.121 56.287 0.049 0.000 0.962 312 K CB -0.048 32.466 32.500 0.023 0.000 0.791 312 K HN 0.022 nan 8.250 nan 0.000 0.491 313 L N 1.616 122.926 121.223 0.145 0.000 2.461 313 L HA 0.081 4.419 4.340 -0.003 0.000 0.272 313 L C -2.083 174.993 176.870 0.345 0.000 1.197 313 L CA -2.410 52.579 54.840 0.250 0.000 0.836 313 L CB -0.035 42.206 42.059 0.302 0.000 1.105 313 L HN -0.111 nan 8.230 nan 0.000 0.477 314 P HA -0.057 nan 4.420 nan 0.000 0.259 314 P C -0.860 176.601 177.300 0.268 0.000 1.163 314 P CA 0.342 63.594 63.100 0.254 0.000 0.760 314 P CB 0.097 31.930 31.700 0.220 0.000 0.762 315 Q N 3.129 122.973 119.800 0.072 0.000 2.923 315 Q HA 0.223 4.561 4.340 -0.003 0.000 0.363 315 Q C -0.165 175.747 176.000 -0.146 0.000 1.159 315 Q CA -0.803 54.888 55.803 -0.187 0.000 1.073 315 Q CB -0.060 28.626 28.738 -0.087 0.000 1.364 315 Q HN 0.227 nan 8.270 nan 0.000 0.466 316 L N 0.000 121.196 121.223 -0.045 0.000 2.949 316 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 316 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 316 L CB 0.000 42.102 42.059 0.071 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502