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 1p7d_1_A DATA FIRST_RESID 74 DATA SEQUENCE MTLHSWLDRY EKILASRGIK QKTLINYMSK IKAIRRGLPD APLXXXTTKE DATA SEQUENCE IAAMLNGYID EGKAASAKLI RSTLSDAFRE AIAEGHITTN HVAATRAAKS DATA SEQUENCE EVRRSRLTAD EYLKIYQAAE SSPCWLRLAM ELAVVTGQRV GDLCEMKWSD DATA SEQUENCE IVDGYLYVEQ SKTGVKIAIP TALHIDALGI SMKETLDKCK EILGGETIIA DATA SEQUENCE STRREPLSSG TVSRYFMRAR KASGLSFEGD PPTFHELRSL SARLYEKQIS DATA SEQUENCE DKFAQHLLGH KSDTMASQXR DDRGREWDKI EIK 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 74 M HA 0.000 nan 4.480 nan 0.000 0.227 74 M C 0.000 176.295 176.300 -0.008 0.000 1.140 74 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 74 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 75 T N 0.316 114.887 114.554 0.028 0.000 2.895 75 T HA 0.617 4.965 4.350 -0.003 0.000 0.283 75 T C 0.393 175.155 174.700 0.104 0.000 1.014 75 T CA -0.700 61.422 62.100 0.037 0.000 1.037 75 T CB 0.727 69.609 68.868 0.023 0.000 1.006 75 T HN 0.573 nan 8.240 nan 0.000 0.468 76 L N 1.702 122.996 121.223 0.118 0.000 1.971 76 L HA -0.162 4.176 4.340 -0.003 0.000 0.215 76 L C 2.466 179.528 176.870 0.321 0.000 1.072 76 L CA 2.399 57.374 54.840 0.224 0.000 0.758 76 L CB -0.906 41.305 42.059 0.252 0.000 0.889 76 L HN 0.878 nan 8.230 nan 0.000 0.433 77 H N -0.930 118.197 119.070 0.095 0.000 2.265 77 H HA -0.170 4.385 4.556 -0.003 0.000 0.295 77 H C 2.355 177.717 175.328 0.056 0.000 1.084 77 H CA 1.595 57.685 56.048 0.070 0.000 1.261 77 H CB -0.285 29.508 29.762 0.050 0.000 1.360 77 H HN 0.597 nan 8.280 nan 0.000 0.487 78 S N 0.827 116.647 115.700 0.200 0.000 2.400 78 S HA -0.211 4.257 4.470 -0.003 0.000 0.232 78 S C 1.971 176.627 174.600 0.092 0.000 1.025 78 S CA 1.193 59.460 58.200 0.112 0.000 0.993 78 S CB -0.786 62.467 63.200 0.089 0.000 0.808 78 S HN 0.646 nan 8.310 nan 0.000 0.478 79 W N 2.198 123.486 121.300 -0.021 0.000 2.476 79 W HA 0.086 4.745 4.660 -0.001 0.000 0.281 79 W C 1.520 178.047 176.519 0.012 0.000 1.230 79 W CA 0.351 57.657 57.345 -0.066 0.000 1.287 79 W CB -0.245 29.126 29.460 -0.148 0.000 1.108 79 W HN 0.308 nan 8.180 nan 0.000 0.567 80 L N 0.688 121.842 121.223 -0.115 0.000 2.131 80 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 80 L C 2.239 178.997 176.870 -0.186 0.000 1.092 80 L CA 1.496 56.247 54.840 -0.148 0.000 0.759 80 L CB -0.911 41.143 42.059 -0.007 0.000 0.903 80 L HN -0.149 nan 8.230 nan 0.000 0.435 81 D N -0.176 120.133 120.400 -0.151 0.000 2.144 81 D HA -0.192 4.446 4.640 -0.003 0.000 0.200 81 D C 2.235 178.408 176.300 -0.213 0.000 0.978 81 D CA 1.009 54.929 54.000 -0.133 0.000 0.833 81 D CB 0.032 40.791 40.800 -0.069 0.000 0.961 81 D HN 0.141 nan 8.370 nan 0.000 0.470 82 R N 0.236 120.536 120.500 -0.334 0.000 2.073 82 R HA -0.164 4.175 4.340 -0.003 0.000 0.229 82 R C 2.183 178.167 176.300 -0.527 0.000 1.120 82 R CA 1.069 56.924 56.100 -0.409 0.000 0.967 82 R CB -1.219 28.800 30.300 -0.468 0.000 0.862 82 R HN 0.175 nan 8.270 nan 0.000 0.436 83 Y N 2.238 121.980 120.300 -0.930 0.000 2.181 83 Y HA -0.184 4.364 4.550 -0.003 0.000 0.288 83 Y C 1.788 177.492 175.900 -0.327 0.000 1.146 83 Y CA 2.327 60.013 58.100 -0.689 0.000 1.164 83 Y CB -0.251 37.804 38.460 -0.675 0.000 0.982 83 Y HN 0.458 nan 8.280 nan 0.000 0.515 84 E N -0.415 119.585 120.200 -0.333 0.000 2.150 84 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 84 E C 1.971 178.421 176.600 -0.250 0.000 0.985 84 E CA 1.277 57.495 56.400 -0.302 0.000 0.814 84 E CB -0.389 29.224 29.700 -0.146 0.000 0.752 84 E HN 0.401 nan 8.360 nan 0.000 0.466 85 K N 0.829 121.100 120.400 -0.214 0.000 2.097 85 K HA -0.082 4.236 4.320 -0.003 0.000 0.206 85 K C 2.186 178.686 176.600 -0.165 0.000 1.049 85 K CA 1.427 57.621 56.287 -0.154 0.000 0.933 85 K CB -0.175 32.249 32.500 -0.126 0.000 0.717 85 K HN 0.171 nan 8.250 nan 0.000 0.442 86 I N 1.211 121.647 120.570 -0.224 0.000 2.099 86 I HA -0.340 3.828 4.170 -0.003 0.000 0.239 86 I C 2.244 178.233 176.117 -0.214 0.000 1.066 86 I CA 1.413 62.596 61.300 -0.195 0.000 1.324 86 I CB -0.424 37.449 38.000 -0.212 0.000 1.037 86 I HN 0.138 nan 8.210 nan 0.000 0.401 87 L N 0.732 121.740 121.223 -0.358 0.000 2.051 87 L HA -0.290 4.048 4.340 -0.003 0.000 0.214 87 L C 2.832 179.631 176.870 -0.119 0.000 1.076 87 L CA 1.479 56.155 54.840 -0.274 0.000 0.758 87 L CB -0.907 40.936 42.059 -0.360 0.000 0.890 87 L HN 0.321 nan 8.230 nan 0.000 0.433 88 A N -0.629 122.119 122.820 -0.120 0.000 2.093 88 A HA -0.198 4.120 4.320 -0.003 0.000 0.222 88 A C 2.038 179.591 177.584 -0.051 0.000 1.162 88 A CA 2.032 54.026 52.037 -0.072 0.000 0.655 88 A CB -0.459 18.496 19.000 -0.075 0.000 0.805 88 A HN 0.506 nan 8.150 nan 0.000 0.461 89 S N -1.874 113.792 115.700 -0.056 0.000 2.154 89 S HA 0.320 4.788 4.470 -0.003 0.000 0.201 89 S C 1.238 175.826 174.600 -0.020 0.000 1.305 89 S CA 0.036 58.215 58.200 -0.035 0.000 1.238 89 S CB -0.158 63.021 63.200 -0.034 0.000 0.810 89 S HN 0.565 nan 8.310 nan 0.000 0.411 90 R N 0.026 120.519 120.500 -0.012 0.000 4.108 90 R HA -0.255 4.083 4.340 -0.003 0.000 0.432 90 R C 1.161 177.466 176.300 0.009 0.000 0.892 90 R CA 0.995 57.097 56.100 0.005 0.000 1.711 90 R CB -2.031 28.280 30.300 0.019 0.000 2.361 90 R HN 1.140 nan 8.270 nan 0.000 0.497 91 G N 0.383 109.183 108.800 0.000 0.000 2.157 91 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.248 91 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.248 91 G C 0.322 175.219 174.900 -0.005 0.000 0.979 91 G CA 0.189 45.287 45.100 -0.004 0.000 0.650 91 G HN 0.342 nan 8.290 nan 0.000 0.529 92 I N 1.115 121.687 120.570 0.002 0.000 2.815 92 I HA 0.059 4.227 4.170 -0.003 0.000 0.291 92 I C 1.252 177.345 176.117 -0.040 0.000 1.209 92 I CA 0.550 61.844 61.300 -0.009 0.000 1.431 92 I CB 0.406 38.420 38.000 0.023 0.000 1.351 92 I HN 0.068 nan 8.210 nan 0.000 0.585 93 K N 4.431 124.793 120.400 -0.063 0.000 2.168 93 K HA 0.174 4.492 4.320 -0.003 0.000 0.258 93 K C 1.155 177.705 176.600 -0.084 0.000 1.010 93 K CA 0.057 56.303 56.287 -0.067 0.000 0.929 93 K CB 0.620 33.079 32.500 -0.069 0.000 0.998 93 K HN 0.678 nan 8.250 nan 0.000 0.479 94 Q N 2.133 121.891 119.800 -0.069 0.000 2.029 94 Q HA -0.307 4.031 4.340 -0.003 0.000 0.209 94 Q C 2.045 177.990 176.000 -0.092 0.000 0.999 94 Q CA 2.745 58.506 55.803 -0.070 0.000 0.857 94 Q CB -0.734 27.971 28.738 -0.056 0.000 0.926 94 Q HN 0.603 nan 8.270 nan 0.000 0.415 95 K N -0.013 120.329 120.400 -0.097 0.000 2.063 95 K HA -0.106 4.212 4.320 -0.003 0.000 0.208 95 K C 2.245 178.741 176.600 -0.174 0.000 1.048 95 K CA 2.298 58.517 56.287 -0.113 0.000 0.928 95 K CB -0.892 31.548 32.500 -0.100 0.000 0.713 95 K HN 0.578 nan 8.250 nan 0.000 0.442 96 T N 1.633 116.055 114.554 -0.220 0.000 2.684 96 T HA -0.165 4.183 4.350 -0.003 0.000 0.267 96 T C 1.676 176.069 174.700 -0.511 0.000 1.036 96 T CA 1.484 63.343 62.100 -0.402 0.000 1.148 96 T CB -0.353 68.297 68.868 -0.363 0.000 0.863 96 T HN 0.201 nan 8.240 nan 0.000 0.436 97 L N 0.479 121.541 121.223 -0.268 0.000 2.013 97 L HA -0.131 4.207 4.340 -0.003 0.000 0.212 97 L C 2.418 179.227 176.870 -0.103 0.000 1.073 97 L CA 1.660 56.419 54.840 -0.134 0.000 0.753 97 L CB -0.432 41.588 42.059 -0.065 0.000 0.890 97 L HN 0.326 nan 8.230 nan 0.000 0.432 98 I N -0.007 120.498 120.570 -0.109 0.000 2.151 98 I HA -0.378 3.790 4.170 -0.003 0.000 0.243 98 I C 2.218 178.296 176.117 -0.065 0.000 1.080 98 I CA 1.428 62.686 61.300 -0.070 0.000 1.339 98 I CB -0.655 37.302 38.000 -0.070 0.000 1.039 98 I HN 0.404 nan 8.210 nan 0.000 0.409 99 N N 0.369 118.988 118.700 -0.135 0.000 2.069 99 N HA -0.218 4.520 4.740 -0.003 0.000 0.191 99 N C 1.847 177.379 175.510 0.037 0.000 1.031 99 N CA 1.620 54.611 53.050 -0.099 0.000 0.852 99 N CB -0.540 37.830 38.487 -0.195 0.000 1.018 99 N HN 0.337 nan 8.380 nan 0.000 0.423 100 Y N 0.904 121.193 120.300 -0.018 0.000 2.200 100 Y HA 0.024 4.573 4.550 -0.002 0.000 0.290 100 Y C 2.357 178.256 175.900 -0.002 0.000 1.137 100 Y CA 0.486 58.583 58.100 -0.005 0.000 1.163 100 Y CB -0.593 37.854 38.460 -0.022 0.000 0.988 100 Y HN -0.004 nan 8.280 nan 0.000 0.518 101 M N -0.963 118.719 119.600 0.137 0.000 2.108 101 M HA -0.194 4.284 4.480 -0.003 0.000 0.261 101 M C 2.455 178.787 176.300 0.053 0.000 1.066 101 M CA 1.452 56.791 55.300 0.066 0.000 1.107 101 M CB -1.465 31.148 32.600 0.021 0.000 1.356 101 M HN 0.187 nan 8.290 nan 0.000 0.406 102 S N -0.037 115.690 115.700 0.045 0.000 2.423 102 S HA -0.096 4.372 4.470 -0.003 0.000 0.231 102 S C 1.854 176.476 174.600 0.038 0.000 1.014 102 S CA 0.985 59.204 58.200 0.031 0.000 0.965 102 S CB 0.055 63.264 63.200 0.015 0.000 0.785 102 S HN 0.299 nan 8.310 nan 0.000 0.495 103 K N 0.924 121.360 120.400 0.061 0.000 2.167 103 K HA 0.172 4.490 4.320 -0.003 0.000 0.203 103 K C 1.893 178.527 176.600 0.056 0.000 1.052 103 K CA 0.695 57.010 56.287 0.047 0.000 0.956 103 K CB -0.467 32.080 32.500 0.078 0.000 0.735 103 K HN 0.457 nan 8.250 nan 0.000 0.451 104 I N 1.214 121.831 120.570 0.078 0.000 2.439 104 I HA -0.190 3.978 4.170 -0.003 0.000 0.251 104 I C 2.547 178.683 176.117 0.031 0.000 1.139 104 I CA 0.898 62.243 61.300 0.074 0.000 1.438 104 I CB -0.088 37.971 38.000 0.098 0.000 1.085 104 I HN 0.136 nan 8.210 nan 0.000 0.427 105 K N 1.542 121.956 120.400 0.024 0.000 2.148 105 K HA -0.123 4.195 4.320 -0.003 0.000 0.204 105 K C 2.103 178.717 176.600 0.023 0.000 1.050 105 K CA 1.254 57.544 56.287 0.006 0.000 0.942 105 K CB 0.026 32.533 32.500 0.012 0.000 0.724 105 K HN 0.265 nan 8.250 nan 0.000 0.446 106 A N 1.305 124.154 122.820 0.047 0.000 1.929 106 A HA -0.046 4.272 4.320 -0.003 0.000 0.216 106 A C 2.005 179.651 177.584 0.102 0.000 1.176 106 A CA 0.964 53.056 52.037 0.091 0.000 0.628 106 A CB -0.405 18.644 19.000 0.082 0.000 0.816 106 A HN 0.306 nan 8.150 nan 0.000 0.444 107 I N -0.783 119.830 120.570 0.072 0.000 2.226 107 I HA -0.273 3.895 4.170 -0.003 0.000 0.245 107 I C 2.758 178.914 176.117 0.065 0.000 1.100 107 I CA 1.010 62.359 61.300 0.081 0.000 1.374 107 I CB -0.379 37.667 38.000 0.076 0.000 1.057 107 I HN 0.287 nan 8.210 nan 0.000 0.413 108 R N 1.014 121.506 120.500 -0.014 0.000 2.127 108 R HA -0.184 4.154 4.340 -0.003 0.000 0.228 108 R C 2.372 178.689 176.300 0.029 0.000 1.125 108 R CA 1.724 57.745 56.100 -0.132 0.000 0.904 108 R CB -0.858 29.293 30.300 -0.248 0.000 0.831 108 R HN 0.354 nan 8.270 nan 0.000 0.431 109 R N -0.451 120.072 120.500 0.037 0.000 2.153 109 R HA -0.160 4.178 4.340 -0.003 0.000 0.252 109 R C 2.305 178.658 176.300 0.088 0.000 1.158 109 R CA 1.541 57.683 56.100 0.070 0.000 0.975 109 R CB -0.611 29.726 30.300 0.061 0.000 0.871 109 R HN 0.442 nan 8.270 nan 0.000 0.450 110 G N -0.033 108.827 108.800 0.100 0.000 2.511 110 G HA2 0.065 4.023 3.960 -0.003 0.000 0.217 110 G HA3 0.065 4.023 3.960 -0.003 0.000 0.217 110 G C 0.475 175.438 174.900 0.104 0.000 1.133 110 G CA 0.158 45.317 45.100 0.099 0.000 0.792 110 G HN 0.024 nan 8.290 nan 0.000 0.539 111 L N -0.172 121.136 121.223 0.142 0.000 2.388 111 L HA 0.399 4.737 4.340 -0.003 0.000 0.264 111 L C -2.301 174.690 176.870 0.201 0.000 0.998 111 L CA -2.189 52.741 54.840 0.151 0.000 0.817 111 L CB 2.542 44.697 42.059 0.159 0.000 1.338 111 L HN -0.165 nan 8.230 nan 0.000 0.414 112 P HA -0.034 nan 4.420 nan 0.000 0.293 112 P C -0.232 177.022 177.300 -0.077 0.000 1.285 112 P CA -0.097 63.018 63.100 0.025 0.000 0.775 112 P CB 0.553 32.257 31.700 0.007 0.000 1.351 113 D N -1.915 118.354 120.400 -0.218 0.000 2.433 113 D HA 0.185 4.823 4.640 -0.003 0.000 0.211 113 D C 0.301 176.543 176.300 -0.097 0.000 1.114 113 D CA -0.195 53.616 54.000 -0.315 0.000 0.837 113 D CB -0.091 40.449 40.800 -0.434 0.000 0.984 113 D HN 0.283 nan 8.370 nan 0.000 0.505 114 A N 1.760 124.554 122.820 -0.043 0.000 2.567 114 A HA 0.094 4.412 4.320 -0.003 0.000 0.236 114 A C -1.259 176.327 177.584 0.002 0.000 1.088 114 A CA -0.301 51.729 52.037 -0.012 0.000 0.776 114 A CB 0.008 19.012 19.000 0.006 0.000 1.033 114 A HN 0.125 nan 8.150 nan 0.000 0.513 115 P HA 0.109 nan 4.420 nan 0.000 0.206 115 P C 0.568 177.851 177.300 -0.027 0.000 1.198 115 P CA 0.182 63.272 63.100 -0.016 0.000 0.902 115 P CB -0.333 31.358 31.700 -0.015 0.000 0.740 121 T N 2.275 116.687 114.554 -0.236 0.000 2.699 121 T HA -0.045 4.303 4.350 -0.003 0.000 0.268 121 T C 2.489 177.150 174.700 -0.064 0.000 1.036 121 T CA 2.579 64.612 62.100 -0.111 0.000 1.147 121 T CB -0.504 68.307 68.868 -0.095 0.000 0.862 121 T HN 0.821 nan 8.240 nan 0.000 0.446 122 K N 1.260 121.619 120.400 -0.069 0.000 2.217 122 K HA 0.051 4.369 4.320 -0.003 0.000 0.202 122 K C 1.900 178.485 176.600 -0.025 0.000 1.051 122 K CA 1.626 57.889 56.287 -0.039 0.000 0.952 122 K CB -0.676 31.801 32.500 -0.038 0.000 0.736 122 K HN 0.639 nan 8.250 nan 0.000 0.453 123 E N -0.242 119.942 120.200 -0.026 0.000 2.150 123 E HA -0.066 4.282 4.350 -0.003 0.000 0.193 123 E C 1.926 178.532 176.600 0.009 0.000 0.985 123 E CA 0.945 57.343 56.400 -0.004 0.000 0.814 123 E CB -0.153 29.549 29.700 0.003 0.000 0.752 123 E HN 0.638 nan 8.360 nan 0.000 0.466 124 I N 0.574 121.143 120.570 -0.002 0.000 2.193 124 I HA -0.178 3.990 4.170 -0.003 0.000 0.240 124 I C 2.521 178.640 176.117 0.004 0.000 1.084 124 I CA 0.890 62.189 61.300 -0.002 0.000 1.365 124 I CB -0.315 37.657 38.000 -0.046 0.000 1.064 124 I HN 0.113 nan 8.210 nan 0.000 0.410 125 A N 0.798 123.614 122.820 -0.006 0.000 2.076 125 A HA -0.163 4.155 4.320 -0.003 0.000 0.220 125 A C 2.467 180.060 177.584 0.014 0.000 1.160 125 A CA 1.753 53.792 52.037 0.003 0.000 0.653 125 A CB -0.706 18.291 19.000 -0.005 0.000 0.801 125 A HN 0.469 nan 8.150 nan 0.000 0.455 126 A N -0.356 122.470 122.820 0.009 0.000 1.902 126 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 126 A C 2.250 179.842 177.584 0.014 0.000 1.181 126 A CA 1.837 53.878 52.037 0.007 0.000 0.623 126 A CB -0.521 18.481 19.000 0.002 0.000 0.818 126 A HN 0.665 nan 8.150 nan 0.000 0.443 127 M N -0.381 119.240 119.600 0.034 0.000 2.064 127 M HA -0.092 4.386 4.480 -0.003 0.000 0.260 127 M C 2.018 178.394 176.300 0.126 0.000 1.073 127 M CA 1.791 57.128 55.300 0.061 0.000 1.124 127 M CB -0.374 32.286 32.600 0.100 0.000 1.326 127 M HN 0.383 nan 8.290 nan 0.000 0.410 128 L N 0.867 122.175 121.223 0.141 0.000 1.990 128 L HA -0.306 4.032 4.340 -0.003 0.000 0.213 128 L C 2.207 179.165 176.870 0.147 0.000 1.072 128 L CA 1.519 56.464 54.840 0.174 0.000 0.755 128 L CB -1.350 40.756 42.059 0.078 0.000 0.889 128 L HN 0.434 nan 8.230 nan 0.000 0.432 129 N N 0.359 119.102 118.700 0.073 0.000 2.364 129 N HA -0.125 4.613 4.740 -0.003 0.000 0.183 129 N C 1.754 177.283 175.510 0.032 0.000 1.022 129 N CA 1.363 54.442 53.050 0.047 0.000 0.883 129 N CB -0.446 38.054 38.487 0.022 0.000 0.965 129 N HN 0.416 nan 8.380 nan 0.000 0.438 130 G N -1.278 107.525 108.800 0.005 0.000 2.534 130 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.217 130 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.217 130 G C 1.178 175.990 174.900 -0.147 0.000 1.128 130 G CA 0.254 45.301 45.100 -0.089 0.000 0.784 130 G HN 0.328 nan 8.290 nan 0.000 0.542 131 Y N -0.110 120.194 120.300 0.007 0.000 2.343 131 Y HA 0.280 4.828 4.550 -0.004 0.000 0.294 131 Y C 2.593 178.498 175.900 0.008 0.000 1.122 131 Y CA 0.110 58.215 58.100 0.009 0.000 1.173 131 Y CB 0.204 38.670 38.460 0.009 0.000 1.077 131 Y HN 0.048 nan 8.280 nan 0.000 0.542 132 I N 0.403 121.075 120.570 0.169 0.000 2.567 132 I HA -0.248 3.920 4.170 -0.003 0.000 0.257 132 I C 2.224 178.377 176.117 0.060 0.000 1.184 132 I CA 1.474 62.832 61.300 0.095 0.000 1.451 132 I CB -0.903 37.137 38.000 0.067 0.000 1.089 132 I HN 0.428 nan 8.210 nan 0.000 0.441 133 D N 1.377 121.803 120.400 0.044 0.000 2.097 133 D HA -0.180 4.458 4.640 -0.003 0.000 0.197 133 D C 1.660 177.969 176.300 0.016 0.000 0.984 133 D CA 1.297 55.306 54.000 0.016 0.000 0.826 133 D CB -0.461 40.334 40.800 -0.008 0.000 0.973 133 D HN 0.676 nan 8.370 nan 0.000 0.460 134 E N -0.868 119.342 120.200 0.018 0.000 2.335 134 E HA 0.393 4.741 4.350 -0.003 0.000 0.191 134 E C 1.216 177.844 176.600 0.047 0.000 1.077 134 E CA 0.196 56.609 56.400 0.022 0.000 1.010 134 E CB -0.019 29.682 29.700 0.003 0.000 1.141 134 E HN 0.552 nan 8.360 nan 0.000 0.452 135 G N 2.177 111.009 108.800 0.054 0.000 2.198 135 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.260 135 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.260 135 G C 0.098 175.041 174.900 0.072 0.000 1.025 135 G CA 0.340 45.473 45.100 0.056 0.000 0.769 135 G HN 0.325 nan 8.290 nan 0.000 0.507 136 K N 0.068 120.534 120.400 0.110 0.000 3.016 136 K HA 0.594 4.912 4.320 -0.003 0.000 0.226 136 K C 1.812 178.463 176.600 0.084 0.000 1.245 136 K CA 0.137 56.494 56.287 0.117 0.000 1.174 136 K CB 0.587 33.217 32.500 0.215 0.000 1.572 136 K HN 0.327 nan 8.250 nan 0.000 0.462 137 A N 1.239 124.093 122.820 0.057 0.000 1.902 137 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 137 A C 2.309 179.896 177.584 0.006 0.000 1.181 137 A CA 2.060 54.118 52.037 0.035 0.000 0.623 137 A CB -0.348 18.671 19.000 0.031 0.000 0.818 137 A HN 0.542 nan 8.150 nan 0.000 0.443 138 A N -0.344 122.478 122.820 0.002 0.000 1.873 138 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 138 A C 2.469 180.024 177.584 -0.049 0.000 1.193 138 A CA 2.337 54.366 52.037 -0.013 0.000 0.629 138 A CB -1.113 17.884 19.000 -0.006 0.000 0.826 138 A HN 0.483 nan 8.150 nan 0.000 0.447 139 S N -0.099 115.552 115.700 -0.082 0.000 2.370 139 S HA -0.102 4.366 4.470 -0.003 0.000 0.226 139 S C 2.317 176.761 174.600 -0.261 0.000 1.033 139 S CA 1.369 59.453 58.200 -0.194 0.000 1.011 139 S CB -0.628 62.400 63.200 -0.287 0.000 0.852 139 S HN 0.847 nan 8.310 nan 0.000 0.457 140 A N 1.915 124.619 122.820 -0.194 0.000 1.865 140 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 140 A C 2.051 179.587 177.584 -0.079 0.000 1.191 140 A CA 2.084 54.047 52.037 -0.123 0.000 0.623 140 A CB -0.680 18.328 19.000 0.014 0.000 0.826 140 A HN 0.505 nan 8.150 nan 0.000 0.444 141 K N -0.427 119.945 120.400 -0.047 0.000 2.097 141 K HA -0.083 4.235 4.320 -0.003 0.000 0.206 141 K C 1.911 178.490 176.600 -0.034 0.000 1.049 141 K CA 1.425 57.694 56.287 -0.030 0.000 0.933 141 K CB -0.298 32.194 32.500 -0.013 0.000 0.717 141 K HN 0.492 nan 8.250 nan 0.000 0.442 142 L N 0.709 121.905 121.223 -0.046 0.000 2.056 142 L HA -0.142 4.196 4.340 -0.003 0.000 0.207 142 L C 2.418 179.266 176.870 -0.037 0.000 1.078 142 L CA 0.898 55.722 54.840 -0.026 0.000 0.749 142 L CB -0.256 41.790 42.059 -0.022 0.000 0.901 142 L HN 0.230 nan 8.230 nan 0.000 0.433 143 I N -0.500 120.017 120.570 -0.089 0.000 2.163 143 I HA -0.312 3.856 4.170 -0.003 0.000 0.240 143 I C 2.826 178.910 176.117 -0.055 0.000 1.081 143 I CA 1.120 62.370 61.300 -0.082 0.000 1.353 143 I CB -0.341 37.569 38.000 -0.150 0.000 1.054 143 I HN 0.254 nan 8.210 nan 0.000 0.407 144 R N 0.784 121.249 120.500 -0.059 0.000 2.113 144 R HA -0.226 4.112 4.340 -0.003 0.000 0.244 144 R C 2.440 178.704 176.300 -0.060 0.000 1.142 144 R CA 2.322 58.386 56.100 -0.060 0.000 0.953 144 R CB -0.252 30.020 30.300 -0.047 0.000 0.860 144 R HN 0.203 nan 8.270 nan 0.000 0.438 145 S N -0.524 115.153 115.700 -0.038 0.000 2.359 145 S HA -0.142 4.326 4.470 -0.003 0.000 0.224 145 S C 1.844 176.425 174.600 -0.031 0.000 1.035 145 S CA 1.944 60.127 58.200 -0.028 0.000 1.018 145 S CB -0.295 62.901 63.200 -0.007 0.000 0.876 145 S HN 0.537 nan 8.310 nan 0.000 0.448 146 T N 2.591 117.131 114.554 -0.023 0.000 2.788 146 T HA 0.021 4.369 4.350 -0.003 0.000 0.268 146 T C 1.732 176.416 174.700 -0.027 0.000 1.044 146 T CA 0.747 62.841 62.100 -0.011 0.000 1.139 146 T CB -0.340 68.545 68.868 0.027 0.000 0.867 146 T HN 0.210 nan 8.240 nan 0.000 0.454 147 L N 0.672 121.869 121.223 -0.044 0.000 2.017 147 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 147 L C 2.812 179.623 176.870 -0.099 0.000 1.073 147 L CA 1.473 56.273 54.840 -0.065 0.000 0.745 147 L CB -0.571 41.414 42.059 -0.125 0.000 0.894 147 L HN 0.301 nan 8.230 nan 0.000 0.432 148 S N -0.371 115.249 115.700 -0.134 0.000 2.359 148 S HA -0.284 4.184 4.470 -0.003 0.000 0.224 148 S C 1.660 176.270 174.600 0.016 0.000 1.035 148 S CA 2.061 60.199 58.200 -0.104 0.000 1.018 148 S CB -0.271 62.880 63.200 -0.083 0.000 0.876 148 S HN 0.587 nan 8.310 nan 0.000 0.448 149 D N 0.595 120.999 120.400 0.006 0.000 2.144 149 D HA 0.028 4.666 4.640 -0.003 0.000 0.199 149 D C 2.029 178.332 176.300 0.006 0.000 0.984 149 D CA 1.354 55.383 54.000 0.050 0.000 0.834 149 D CB -0.495 40.353 40.800 0.081 0.000 0.955 149 D HN 0.430 nan 8.370 nan 0.000 0.465 150 A N -0.576 122.085 122.820 -0.266 0.000 1.940 150 A HA -0.129 4.189 4.320 -0.003 0.000 0.219 150 A C 2.068 179.695 177.584 0.072 0.000 1.176 150 A CA 1.060 52.698 52.037 -0.665 0.000 0.631 150 A CB -1.046 17.552 19.000 -0.669 0.000 0.814 150 A HN 0.297 nan 8.150 nan 0.000 0.446 151 F N -0.113 119.771 119.950 -0.111 0.000 2.146 151 F HA -0.059 4.466 4.527 -0.004 0.000 0.298 151 F C 2.538 178.289 175.800 -0.082 0.000 1.096 151 F CA 1.406 59.343 58.000 -0.104 0.000 1.275 151 F CB -0.449 38.497 39.000 -0.091 0.000 1.008 151 F HN 0.125 nan 8.300 nan 0.000 0.480 152 R N -0.024 120.569 120.500 0.154 0.000 2.096 152 R HA -0.142 4.196 4.340 -0.003 0.000 0.235 152 R C 2.064 178.420 176.300 0.092 0.000 1.127 152 R CA 1.267 57.421 56.100 0.089 0.000 0.968 152 R CB -0.353 29.997 30.300 0.084 0.000 0.861 152 R HN 0.237 nan 8.270 nan 0.000 0.440 153 E N 0.522 120.833 120.200 0.185 0.000 2.106 153 E HA -0.134 4.214 4.350 -0.003 0.000 0.192 153 E C 1.985 178.719 176.600 0.222 0.000 0.984 153 E CA 1.242 57.833 56.400 0.318 0.000 0.806 153 E CB -0.148 29.904 29.700 0.586 0.000 0.750 153 E HN 0.326 nan 8.360 nan 0.000 0.458 154 A N 1.299 124.055 122.820 -0.107 0.000 1.902 154 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 154 A C 2.314 179.673 177.584 -0.375 0.000 1.181 154 A CA 1.092 52.630 52.037 -0.833 0.000 0.623 154 A CB -0.655 17.547 19.000 -1.330 0.000 0.818 154 A HN 0.175 nan 8.150 nan 0.000 0.443 155 I N -0.252 120.178 120.570 -0.234 0.000 2.286 155 I HA -0.273 3.895 4.170 -0.003 0.000 0.248 155 I C 2.930 178.987 176.117 -0.100 0.000 1.115 155 I CA 0.898 62.105 61.300 -0.156 0.000 1.392 155 I CB -0.405 37.539 38.000 -0.093 0.000 1.065 155 I HN 0.374 nan 8.210 nan 0.000 0.418 156 A N 0.826 123.625 122.820 -0.037 0.000 1.845 156 A HA -0.211 4.107 4.320 -0.003 0.000 0.215 156 A C 2.140 179.714 177.584 -0.017 0.000 1.195 156 A CA 1.540 53.578 52.037 0.002 0.000 0.616 156 A CB -0.673 18.367 19.000 0.066 0.000 0.832 156 A HN 0.418 nan 8.150 nan 0.000 0.443 157 E N -0.764 119.452 120.200 0.027 0.000 2.510 157 E HA 0.162 4.510 4.350 -0.003 0.000 0.202 157 E C 0.673 177.097 176.600 -0.294 0.000 1.072 157 E CA 0.248 56.646 56.400 -0.003 0.000 0.883 157 E CB -0.460 29.402 29.700 0.269 0.000 0.818 157 E HN 0.801 nan 8.360 nan 0.000 0.548 158 G N 1.784 110.415 108.800 -0.283 0.000 2.502 158 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.273 158 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.273 158 G C 0.040 174.575 174.900 -0.609 0.000 1.021 158 G CA 0.123 45.011 45.100 -0.352 0.000 1.333 158 G HN 0.414 nan 8.290 nan 0.000 0.508 159 H N -1.041 117.877 119.070 -0.253 0.000 3.580 159 H HA 0.425 4.979 4.556 -0.003 0.000 0.245 159 H C 1.578 176.732 175.328 -0.290 0.000 1.015 159 H CA 1.153 57.029 56.048 -0.288 0.000 1.113 159 H CB 0.551 30.036 29.762 -0.461 0.000 1.469 159 H HN 1.271 nan 8.280 nan 0.000 0.554 160 I N -0.553 119.887 120.570 -0.216 0.000 3.343 160 I HA 0.569 4.737 4.170 -0.003 0.000 0.315 160 I C 0.920 176.932 176.117 -0.175 0.000 1.153 160 I CA 0.067 61.235 61.300 -0.219 0.000 0.952 160 I CB 1.996 39.789 38.000 -0.345 0.000 1.287 160 I HN 0.030 nan 8.210 nan 0.000 0.472 161 T N -0.698 113.769 114.554 -0.145 0.000 2.993 161 T HA 0.302 4.650 4.350 -0.003 0.000 0.260 161 T C 0.482 175.112 174.700 -0.118 0.000 0.939 161 T CA 1.179 63.211 62.100 -0.114 0.000 0.886 161 T CB 0.017 68.833 68.868 -0.087 0.000 1.209 161 T HN 0.966 nan 8.240 nan 0.000 0.518 162 T N 2.581 117.035 114.554 -0.167 0.000 2.841 162 T HA 0.434 4.782 4.350 -0.003 0.000 0.283 162 T C -0.685 173.905 174.700 -0.183 0.000 1.000 162 T CA -0.656 61.301 62.100 -0.237 0.000 0.977 162 T CB 1.486 70.087 68.868 -0.446 0.000 0.979 162 T HN 0.004 nan 8.240 nan 0.000 0.446 163 N N 1.698 120.347 118.700 -0.085 0.000 3.083 163 N HA 0.030 4.768 4.740 -0.003 0.000 0.260 163 N C 0.608 176.096 175.510 -0.037 0.000 1.163 163 N CA -0.236 52.863 53.050 0.083 0.000 1.060 163 N CB 0.010 38.525 38.487 0.046 0.000 1.345 163 N HN 0.530 nan 8.380 nan 0.000 0.515 164 H N 0.951 120.071 119.070 0.083 0.000 2.568 164 H HA -0.030 4.524 4.556 -0.003 0.000 0.285 164 H C 1.384 176.609 175.328 -0.172 0.000 1.048 164 H CA 0.508 56.540 56.048 -0.026 0.000 1.197 164 H CB 0.400 30.192 29.762 0.050 0.000 1.343 164 H HN 0.301 nan 8.280 nan 0.000 0.614 165 V N -0.445 119.343 119.914 -0.209 0.000 2.825 165 V HA 0.005 4.123 4.120 -0.003 0.000 0.246 165 V C 2.610 178.636 176.094 -0.114 0.000 1.068 165 V CA 0.972 63.124 62.300 -0.246 0.000 1.088 165 V CB -0.468 31.099 31.823 -0.427 0.000 0.733 165 V HN 0.393 nan 8.190 nan 0.000 0.468 166 A N 0.740 123.514 122.820 -0.077 0.000 1.978 166 A HA -0.070 4.248 4.320 -0.003 0.000 0.220 166 A C 2.151 179.725 177.584 -0.016 0.000 1.170 166 A CA 1.830 53.844 52.037 -0.038 0.000 0.636 166 A CB -0.558 18.428 19.000 -0.023 0.000 0.810 166 A HN 0.594 nan 8.150 nan 0.000 0.448 167 A N -1.281 121.541 122.820 0.002 0.000 2.261 167 A HA 0.339 4.657 4.320 -0.003 0.000 0.208 167 A C 1.059 178.644 177.584 0.002 0.000 1.223 167 A CA 0.959 53.006 52.037 0.018 0.000 0.833 167 A CB -0.615 18.420 19.000 0.058 0.000 0.830 167 A HN 0.348 nan 8.150 nan 0.000 0.483 168 T N -0.226 114.318 114.554 -0.015 0.000 2.952 168 T HA 0.433 4.782 4.350 -0.003 0.000 0.286 168 T C 0.037 174.728 174.700 -0.015 0.000 1.024 168 T CA -0.706 61.383 62.100 -0.020 0.000 1.029 168 T CB 0.592 69.437 68.868 -0.038 0.000 1.094 168 T HN 0.433 nan 8.240 nan 0.000 0.515 169 R N 1.547 122.041 120.500 -0.010 0.000 2.340 169 R HA 0.520 4.858 4.340 -0.003 0.000 0.300 169 R C -0.177 176.120 176.300 -0.006 0.000 1.069 169 R CA -0.509 55.588 56.100 -0.005 0.000 0.984 169 R CB 0.839 31.139 30.300 -0.000 0.000 1.003 169 R HN 0.637 nan 8.270 nan 0.000 0.459 170 A N 2.740 125.556 122.820 -0.006 0.000 2.396 170 A HA 0.393 4.711 4.320 -0.003 0.000 0.279 170 A C 0.346 177.930 177.584 0.001 0.000 1.165 170 A CA -0.376 51.658 52.037 -0.005 0.000 0.824 170 A CB 0.328 19.326 19.000 -0.004 0.000 1.100 170 A HN 0.822 nan 8.150 nan 0.000 0.516 171 A N 2.686 125.507 122.820 0.002 0.000 2.462 171 A HA 0.560 4.878 4.320 -0.003 0.000 0.243 171 A C 0.784 178.373 177.584 0.008 0.000 1.076 171 A CA 0.367 52.409 52.037 0.008 0.000 0.773 171 A CB -0.111 18.897 19.000 0.013 0.000 1.010 171 A HN 1.478 nan 8.150 nan 0.000 0.493 172 K N 0.625 121.032 120.400 0.011 0.000 2.201 172 K HA 0.679 4.997 4.320 -0.003 0.000 0.278 172 K C -0.065 176.544 176.600 0.014 0.000 1.027 172 K CA 0.290 56.584 56.287 0.012 0.000 0.909 172 K CB 0.698 33.204 32.500 0.011 0.000 1.062 172 K HN 2.001 nan 8.250 nan 0.000 0.465 173 S N 2.153 117.861 115.700 0.014 0.000 2.557 173 S HA 0.667 5.135 4.470 -0.003 0.000 0.291 173 S C -0.627 173.984 174.600 0.019 0.000 1.116 173 S CA -0.665 57.545 58.200 0.017 0.000 0.992 173 S CB 0.781 63.990 63.200 0.014 0.000 1.028 173 S HN 0.547 nan 8.310 nan 0.000 0.484 174 E N 1.728 121.940 120.200 0.021 0.000 2.199 174 E HA 0.409 4.757 4.350 -0.003 0.000 0.269 174 E C -0.542 176.074 176.600 0.027 0.000 0.899 174 E CA -0.898 55.516 56.400 0.024 0.000 0.772 174 E CB 1.898 31.611 29.700 0.022 0.000 1.155 174 E HN 0.427 nan 8.360 nan 0.000 0.408 175 V N 4.262 124.195 119.914 0.030 0.000 2.584 175 V HA -0.108 4.010 4.120 -0.003 0.000 0.303 175 V C 1.581 177.697 176.094 0.037 0.000 1.035 175 V CA 0.855 63.175 62.300 0.034 0.000 1.172 175 V CB -0.113 31.733 31.823 0.039 0.000 0.896 175 V HN 0.589 nan 8.190 nan 0.000 0.486 176 R N 2.970 123.492 120.500 0.036 0.000 2.223 176 R HA 0.127 4.465 4.340 -0.003 0.000 0.198 176 R C 1.147 177.473 176.300 0.044 0.000 0.984 176 R CA -0.249 55.875 56.100 0.040 0.000 1.018 176 R CB 0.110 30.433 30.300 0.038 0.000 0.945 176 R HN 0.547 nan 8.270 nan 0.000 0.479 177 R N 2.774 123.297 120.500 0.039 0.000 2.502 177 R HA -0.019 4.319 4.340 -0.003 0.000 0.292 177 R C -0.260 176.064 176.300 0.041 0.000 0.998 177 R CA 0.165 56.284 56.100 0.033 0.000 1.056 177 R CB 0.479 30.800 30.300 0.035 0.000 0.939 177 R HN 0.095 nan 8.270 nan 0.000 0.411 178 S N 4.358 120.079 115.700 0.036 0.000 2.586 178 S HA 0.337 4.805 4.470 -0.003 0.000 0.274 178 S C 0.081 174.715 174.600 0.057 0.000 1.281 178 S CA -0.923 57.319 58.200 0.069 0.000 1.035 178 S CB 1.271 64.549 63.200 0.129 0.000 0.962 178 S HN 0.583 nan 8.310 nan 0.000 0.512 179 R N 0.464 121.012 120.500 0.080 0.000 2.679 179 R HA 0.327 4.665 4.340 -0.003 0.000 0.269 179 R C -0.402 175.958 176.300 0.100 0.000 1.076 179 R CA -0.543 55.599 56.100 0.069 0.000 1.160 179 R CB 0.236 30.575 30.300 0.065 0.000 1.054 179 R HN 0.659 nan 8.270 nan 0.000 0.507 180 L N 0.576 121.850 121.223 0.085 0.000 2.322 180 L HA 0.309 4.647 4.340 -0.003 0.000 0.279 180 L C 0.129 177.070 176.870 0.118 0.000 1.036 180 L CA 0.033 54.956 54.840 0.138 0.000 0.807 180 L CB 1.765 43.906 42.059 0.135 0.000 1.226 180 L HN 0.792 nan 8.230 nan 0.000 0.433 181 T N 1.132 115.776 114.554 0.149 0.000 2.948 181 T HA 0.659 5.007 4.350 -0.003 0.000 0.285 181 T C 1.057 175.820 174.700 0.105 0.000 1.019 181 T CA -0.171 61.987 62.100 0.097 0.000 1.013 181 T CB 1.402 70.322 68.868 0.087 0.000 1.117 181 T HN 0.746 nan 8.240 nan 0.000 0.533 182 A N 0.922 123.768 122.820 0.044 0.000 1.883 182 A HA -0.106 4.212 4.320 -0.003 0.000 0.217 182 A C 2.064 179.716 177.584 0.114 0.000 1.186 182 A CA 1.902 53.956 52.037 0.028 0.000 0.624 182 A CB -1.171 17.809 19.000 -0.033 0.000 0.822 182 A HN 0.955 nan 8.150 nan 0.000 0.444 183 D N -0.519 119.932 120.400 0.085 0.000 2.097 183 D HA -0.140 4.498 4.640 -0.003 0.000 0.195 183 D C 1.947 178.322 176.300 0.125 0.000 0.989 183 D CA 1.549 55.602 54.000 0.088 0.000 0.827 183 D CB -0.322 40.507 40.800 0.049 0.000 0.966 183 D HN 0.653 nan 8.370 nan 0.000 0.456 184 E N -0.214 120.075 120.200 0.148 0.000 2.118 184 E HA -0.218 4.130 4.350 -0.003 0.000 0.195 184 E C 2.026 178.758 176.600 0.220 0.000 0.992 184 E CA 0.695 57.204 56.400 0.182 0.000 0.804 184 E CB -0.263 29.590 29.700 0.255 0.000 0.741 184 E HN 0.407 nan 8.360 nan 0.000 0.458 185 Y N 1.500 121.873 120.300 0.122 0.000 2.128 185 Y HA -0.216 4.332 4.550 -0.004 0.000 0.284 185 Y C 1.929 177.914 175.900 0.143 0.000 1.154 185 Y CA 1.427 59.611 58.100 0.140 0.000 1.149 185 Y CB -0.173 38.334 38.460 0.079 0.000 0.976 185 Y HN -0.059 nan 8.280 nan 0.000 0.505 186 L N 0.109 121.464 121.223 0.219 0.000 2.131 186 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 186 L C 2.345 179.257 176.870 0.070 0.000 1.092 186 L CA 1.680 56.585 54.840 0.110 0.000 0.759 186 L CB -0.481 41.646 42.059 0.114 0.000 0.903 186 L HN 0.197 nan 8.230 nan 0.000 0.435 187 K N 0.062 120.500 120.400 0.063 0.000 2.103 187 K HA -0.046 4.272 4.320 -0.003 0.000 0.204 187 K C 2.023 178.630 176.600 0.012 0.000 1.052 187 K CA 1.023 57.334 56.287 0.039 0.000 0.945 187 K CB 0.005 32.526 32.500 0.035 0.000 0.722 187 K HN 0.258 nan 8.250 nan 0.000 0.443 188 I N -0.170 120.398 120.570 -0.003 0.000 2.439 188 I HA -0.231 3.937 4.170 -0.003 0.000 0.251 188 I C 2.146 178.209 176.117 -0.090 0.000 1.139 188 I CA 0.875 62.136 61.300 -0.066 0.000 1.438 188 I CB -0.143 37.810 38.000 -0.078 0.000 1.085 188 I HN 0.121 nan 8.210 nan 0.000 0.427 189 Y N 2.048 122.199 120.300 -0.248 0.000 2.224 189 Y HA -0.351 4.198 4.550 -0.003 0.000 0.289 189 Y C 2.837 178.666 175.900 -0.118 0.000 1.146 189 Y CA 2.446 60.403 58.100 -0.238 0.000 1.182 189 Y CB -0.507 37.748 38.460 -0.343 0.000 0.983 189 Y HN 0.237 nan 8.280 nan 0.000 0.524 190 Q N 0.232 120.069 119.800 0.061 0.000 2.049 190 Q HA -0.013 4.325 4.340 -0.003 0.000 0.198 190 Q C 2.422 178.381 176.000 -0.068 0.000 0.971 190 Q CA 1.696 57.507 55.803 0.014 0.000 0.833 190 Q CB -1.550 27.215 28.738 0.045 0.000 0.896 190 Q HN 0.636 nan 8.270 nan 0.000 0.434 191 A N 0.685 123.465 122.820 -0.067 0.000 2.131 191 A HA 0.266 4.584 4.320 -0.003 0.000 0.220 191 A C 2.450 179.959 177.584 -0.125 0.000 1.158 191 A CA 1.770 53.756 52.037 -0.086 0.000 0.665 191 A CB -0.588 18.363 19.000 -0.081 0.000 0.795 191 A HN 1.163 nan 8.150 nan 0.000 0.460 192 A N -1.156 121.561 122.820 -0.171 0.000 2.238 192 A HA 0.366 4.684 4.320 -0.003 0.000 0.208 192 A C 1.763 179.217 177.584 -0.217 0.000 1.177 192 A CA 1.320 53.233 52.037 -0.207 0.000 0.804 192 A CB -0.714 18.132 19.000 -0.257 0.000 0.823 192 A HN 0.717 nan 8.150 nan 0.000 0.482 193 E N -0.088 120.001 120.200 -0.185 0.000 2.401 193 E HA -0.056 4.292 4.350 -0.003 0.000 0.199 193 E C 1.515 178.045 176.600 -0.117 0.000 1.023 193 E CA 1.384 57.695 56.400 -0.150 0.000 0.859 193 E CB -0.835 28.806 29.700 -0.099 0.000 0.780 193 E HN 0.595 nan 8.360 nan 0.000 0.523 194 S N -0.120 115.512 115.700 -0.114 0.000 2.572 194 S HA 0.280 4.748 4.470 -0.003 0.000 0.228 194 S C 0.332 174.871 174.600 -0.101 0.000 0.963 194 S CA -0.060 58.085 58.200 -0.092 0.000 0.939 194 S CB 0.563 63.716 63.200 -0.078 0.000 0.804 194 S HN 0.359 nan 8.310 nan 0.000 0.480 195 S N 2.426 118.043 115.700 -0.139 0.000 2.664 195 S HA 0.583 5.051 4.470 -0.003 0.000 0.304 195 S C -2.606 171.843 174.600 -0.251 0.000 1.099 195 S CA -1.284 56.818 58.200 -0.162 0.000 1.003 195 S CB 0.762 63.854 63.200 -0.180 0.000 1.092 195 S HN 0.034 nan 8.310 nan 0.000 0.525 196 P HA 0.120 nan 4.420 nan 0.000 0.269 196 P C 0.293 177.309 177.300 -0.473 0.000 1.211 196 P CA -0.149 62.677 63.100 -0.457 0.000 0.781 196 P CB 0.242 31.475 31.700 -0.779 0.000 0.877 197 C N 0.594 119.748 119.300 -0.243 0.000 2.422 197 C HA -0.091 4.367 4.460 -0.003 0.000 0.279 197 C C 2.406 177.373 174.990 -0.037 0.000 1.305 197 C CA 0.227 59.176 59.018 -0.114 0.000 1.757 197 C CB -1.627 26.112 27.740 -0.000 0.000 1.962 197 C HN 0.761 nan 8.230 nan 0.000 0.499 198 W N 0.686 121.982 121.300 -0.007 0.000 2.392 198 W HA -0.107 4.552 4.660 -0.001 0.000 0.279 198 W C 1.903 178.430 176.519 0.012 0.000 1.225 198 W CA 0.307 57.651 57.345 -0.001 0.000 1.233 198 W CB -1.151 28.286 29.460 -0.038 0.000 1.122 198 W HN 0.251 nan 8.180 nan 0.000 0.561 199 L N 2.260 123.315 121.223 -0.279 0.000 1.943 199 L HA -0.142 4.196 4.340 -0.003 0.000 0.215 199 L C 3.009 179.943 176.870 0.106 0.000 1.074 199 L CA 2.302 57.054 54.840 -0.147 0.000 0.759 199 L CB -1.259 40.523 42.059 -0.461 0.000 0.888 199 L HN -0.136 nan 8.230 nan 0.000 0.433 200 R N -0.994 119.468 120.500 -0.064 0.000 2.117 200 R HA -0.169 4.169 4.340 -0.003 0.000 0.243 200 R C 2.311 178.723 176.300 0.187 0.000 1.143 200 R CA 1.907 57.958 56.100 -0.081 0.000 0.968 200 R CB -0.408 29.655 30.300 -0.394 0.000 0.863 200 R HN 0.438 nan 8.270 nan 0.000 0.444 201 L N -0.837 120.503 121.223 0.195 0.000 2.072 201 L HA -0.097 4.241 4.340 -0.003 0.000 0.205 201 L C 2.532 179.574 176.870 0.287 0.000 1.079 201 L CA 1.081 56.070 54.840 0.248 0.000 0.752 201 L CB -0.478 41.715 42.059 0.224 0.000 0.906 201 L HN 0.280 nan 8.230 nan 0.000 0.436 202 A N -0.170 122.855 122.820 0.340 0.000 1.933 202 A HA -0.229 4.089 4.320 -0.003 0.000 0.218 202 A C 2.291 180.157 177.584 0.469 0.000 1.175 202 A CA 1.649 53.915 52.037 0.381 0.000 0.628 202 A CB -0.439 18.822 19.000 0.436 0.000 0.814 202 A HN 0.338 nan 8.150 nan 0.000 0.444 203 M N -1.043 118.848 119.600 0.485 0.000 2.159 203 M HA -0.162 4.316 4.480 -0.003 0.000 0.263 203 M C 2.069 178.618 176.300 0.415 0.000 1.063 203 M CA 1.618 57.200 55.300 0.470 0.000 1.110 203 M CB -0.399 32.482 32.600 0.468 0.000 1.374 203 M HN 0.489 nan 8.290 nan 0.000 0.411 204 E N 0.223 120.667 120.200 0.406 0.000 2.072 204 E HA -0.183 4.165 4.350 -0.003 0.000 0.191 204 E C 1.946 178.662 176.600 0.192 0.000 0.985 204 E CA 0.958 57.544 56.400 0.310 0.000 0.801 204 E CB -0.047 29.830 29.700 0.295 0.000 0.750 204 E HN 0.265 nan 8.360 nan 0.000 0.452 205 L N 0.855 122.197 121.223 0.197 0.000 2.027 205 L HA -0.131 4.207 4.340 -0.003 0.000 0.206 205 L C 2.253 179.194 176.870 0.119 0.000 1.074 205 L CA 1.770 56.694 54.840 0.141 0.000 0.745 205 L CB -0.639 41.498 42.059 0.131 0.000 0.898 205 L HN 0.036 nan 8.230 nan 0.000 0.433 206 A N -1.226 121.684 122.820 0.150 0.000 1.892 206 A HA -0.212 4.106 4.320 -0.003 0.000 0.218 206 A C 2.261 179.828 177.584 -0.027 0.000 1.188 206 A CA 2.384 54.458 52.037 0.061 0.000 0.631 206 A CB -1.097 17.867 19.000 -0.061 0.000 0.822 206 A HN 0.279 nan 8.150 nan 0.000 0.447 207 V N -1.131 118.763 119.914 -0.033 0.000 2.453 207 V HA -0.137 3.981 4.120 -0.003 0.000 0.247 207 V C 2.413 178.490 176.094 -0.027 0.000 1.048 207 V CA 1.638 63.876 62.300 -0.104 0.000 1.049 207 V CB -0.292 31.380 31.823 -0.252 0.000 0.672 207 V HN 0.393 nan 8.190 nan 0.000 0.457 208 V N 0.983 120.921 119.914 0.041 0.000 2.719 208 V HA -0.127 3.991 4.120 -0.003 0.000 0.252 208 V C 2.400 178.635 176.094 0.235 0.000 1.065 208 V CA 2.368 64.755 62.300 0.145 0.000 1.086 208 V CB 0.022 31.917 31.823 0.120 0.000 0.700 208 V HN 0.819 nan 8.190 nan 0.000 0.467 209 T N -3.814 110.818 114.554 0.129 0.000 3.040 209 T HA 0.253 4.601 4.350 -0.003 0.000 0.250 209 T C 1.593 176.323 174.700 0.049 0.000 1.058 209 T CA 0.770 62.915 62.100 0.076 0.000 0.988 209 T CB 0.404 69.293 68.868 0.035 0.000 0.993 209 T HN 1.134 nan 8.240 nan 0.000 0.519 210 G N 1.885 110.723 108.800 0.064 0.000 2.269 210 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.277 210 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.277 210 G C -0.046 174.838 174.900 -0.027 0.000 1.008 210 G CA 0.299 45.408 45.100 0.015 0.000 0.774 210 G HN 0.626 nan 8.290 nan 0.000 0.511 211 Q N -0.523 119.271 119.800 -0.009 0.000 2.212 211 Q HA 0.451 4.789 4.340 -0.003 0.000 0.238 211 Q C 0.949 176.965 176.000 0.028 0.000 0.955 211 Q CA -0.562 55.239 55.803 -0.003 0.000 0.906 211 Q CB 0.779 29.520 28.738 0.005 0.000 1.215 211 Q HN 0.536 nan 8.270 nan 0.000 0.478 212 R N 0.278 120.809 120.500 0.050 0.000 2.491 212 R HA 0.048 4.386 4.340 -0.003 0.000 0.283 212 R C 1.393 177.783 176.300 0.149 0.000 1.072 212 R CA -0.228 55.950 56.100 0.130 0.000 1.048 212 R CB 0.528 30.905 30.300 0.128 0.000 0.983 212 R HN 0.438 nan 8.270 nan 0.000 0.450 213 V N 4.013 124.077 119.914 0.250 0.000 2.317 213 V HA -0.255 3.863 4.120 -0.003 0.000 0.251 213 V C 2.016 178.127 176.094 0.029 0.000 1.065 213 V CA 2.730 65.133 62.300 0.170 0.000 1.049 213 V CB -0.817 31.049 31.823 0.073 0.000 0.651 213 V HN 1.083 nan 8.190 nan 0.000 0.450 214 G N -1.025 107.789 108.800 0.023 0.000 2.469 214 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.220 214 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.220 214 G C 1.344 176.230 174.900 -0.025 0.000 1.136 214 G CA 1.110 46.199 45.100 -0.020 0.000 0.759 214 G HN 0.606 nan 8.290 nan 0.000 0.562 215 D N 0.137 120.535 120.400 -0.004 0.000 2.183 215 D HA 0.039 4.677 4.640 -0.003 0.000 0.205 215 D C 2.713 178.997 176.300 -0.027 0.000 0.962 215 D CA 0.079 54.069 54.000 -0.017 0.000 0.849 215 D CB -0.129 40.666 40.800 -0.008 0.000 0.978 215 D HN 0.259 nan 8.370 nan 0.000 0.488 216 L N 0.632 121.853 121.223 -0.004 0.000 2.129 216 L HA -0.196 4.142 4.340 -0.003 0.000 0.212 216 L C 2.174 179.002 176.870 -0.070 0.000 1.087 216 L CA 0.821 55.652 54.840 -0.014 0.000 0.757 216 L CB -0.352 41.740 42.059 0.055 0.000 0.896 216 L HN 0.132 nan 8.230 nan 0.000 0.434 217 C N -0.494 118.753 119.300 -0.089 0.000 2.576 217 C HA 0.009 4.467 4.460 -0.003 0.000 0.267 217 C C 2.237 177.157 174.990 -0.117 0.000 1.364 217 C CA -0.053 58.886 59.018 -0.132 0.000 1.723 217 C CB -0.823 26.825 27.740 -0.155 0.000 1.778 217 C HN 0.472 nan 8.230 nan 0.000 0.572 218 E N 0.332 120.477 120.200 -0.093 0.000 2.340 218 E HA 0.151 4.499 4.350 -0.003 0.000 0.198 218 E C 0.598 177.143 176.600 -0.093 0.000 0.961 218 E CA 0.130 56.482 56.400 -0.081 0.000 0.905 218 E CB -0.229 29.437 29.700 -0.057 0.000 0.884 218 E HN 0.661 nan 8.360 nan 0.000 0.491 219 M N 2.172 121.705 119.600 -0.112 0.000 2.501 219 M HA -0.018 4.460 4.480 -0.003 0.000 0.363 219 M C 0.215 176.379 176.300 -0.227 0.000 1.708 219 M CA 0.991 56.201 55.300 -0.149 0.000 1.078 219 M CB -0.117 32.381 32.600 -0.170 0.000 2.107 219 M HN -0.305 nan 8.290 nan 0.000 0.466 220 K N 2.010 122.308 120.400 -0.170 0.000 2.123 220 K HA 0.229 4.547 4.320 -0.003 0.000 0.248 220 K C 0.007 176.508 176.600 -0.164 0.000 0.969 220 K CA -0.619 55.573 56.287 -0.159 0.000 0.882 220 K CB 1.255 33.739 32.500 -0.027 0.000 1.080 220 K HN 0.605 nan 8.250 nan 0.000 0.441 221 W N 0.584 121.897 121.300 0.023 0.000 2.392 221 W HA -0.186 4.471 4.660 -0.005 0.000 0.279 221 W C 2.176 178.714 176.519 0.032 0.000 1.225 221 W CA 1.131 58.495 57.345 0.031 0.000 1.233 221 W CB -0.215 29.260 29.460 0.025 0.000 1.122 221 W HN 0.641 nan 8.180 nan 0.000 0.561 222 S N -0.763 115.059 115.700 0.203 0.000 2.474 222 S HA -0.163 4.306 4.470 -0.003 0.000 0.235 222 S C 1.222 175.869 174.600 0.078 0.000 0.997 222 S CA 1.358 59.630 58.200 0.120 0.000 0.949 222 S CB -0.380 62.863 63.200 0.073 0.000 0.766 222 S HN 0.199 nan 8.310 nan 0.000 0.517 223 D N 1.385 121.829 120.400 0.074 0.000 2.317 223 D HA 0.189 4.827 4.640 -0.003 0.000 0.211 223 D C 0.481 176.891 176.300 0.184 0.000 0.966 223 D CA 0.380 54.433 54.000 0.088 0.000 0.876 223 D CB -0.052 40.783 40.800 0.060 0.000 0.927 223 D HN 0.497 nan 8.370 nan 0.000 0.519 224 I N 1.239 121.917 120.570 0.180 0.000 2.371 224 I HA 0.148 4.316 4.170 -0.003 0.000 0.290 224 I C -0.353 175.897 176.117 0.221 0.000 1.028 224 I CA -0.344 61.096 61.300 0.233 0.000 1.345 224 I CB 1.609 39.745 38.000 0.226 0.000 1.407 224 I HN -0.380 nan 8.210 nan 0.000 0.501 225 V N 5.139 125.229 119.914 0.294 0.000 2.577 225 V HA 0.192 4.310 4.120 -0.003 0.000 0.294 225 V C -0.637 175.631 176.094 0.289 0.000 1.052 225 V CA -0.693 61.739 62.300 0.220 0.000 0.891 225 V CB 1.444 33.313 31.823 0.077 0.000 1.017 225 V HN 0.837 nan 8.190 nan 0.000 0.436 226 D N 4.131 124.657 120.400 0.210 0.000 2.705 226 D HA -0.168 4.470 4.640 -0.003 0.000 0.240 226 D C 1.246 177.727 176.300 0.303 0.000 1.137 226 D CA 1.714 55.842 54.000 0.214 0.000 0.677 226 D CB -0.838 40.072 40.800 0.183 0.000 1.049 226 D HN 1.562 nan 8.370 nan 0.000 0.427 227 G N -0.543 108.392 108.800 0.224 0.000 2.143 227 G HA2 -0.343 3.616 3.960 -0.003 0.000 0.248 227 G HA3 -0.343 3.616 3.960 -0.003 0.000 0.248 227 G C -0.188 174.698 174.900 -0.024 0.000 0.991 227 G CA 0.542 45.714 45.100 0.119 0.000 0.689 227 G HN 0.479 nan 8.290 nan 0.000 0.522 228 Y N -1.588 118.772 120.300 0.100 0.000 2.421 228 Y HA 0.600 5.148 4.550 -0.004 0.000 0.339 228 Y C -0.113 175.834 175.900 0.079 0.000 0.996 228 Y CA -1.221 56.890 58.100 0.019 0.000 1.046 228 Y CB 1.925 40.320 38.460 -0.108 0.000 1.226 228 Y HN 0.186 nan 8.280 nan 0.000 0.445 229 L N 5.040 126.316 121.223 0.089 0.000 2.255 229 L HA 0.478 4.816 4.340 -0.003 0.000 0.289 229 L C -1.551 175.357 176.870 0.064 0.000 1.046 229 L CA -0.770 54.139 54.840 0.115 0.000 0.816 229 L CB -0.444 41.631 42.059 0.028 0.000 1.197 229 L HN 0.415 nan 8.230 nan 0.000 0.427 230 Y N 4.195 124.531 120.300 0.059 0.000 2.335 230 Y HA 0.500 5.048 4.550 -0.004 0.000 0.331 230 Y C 0.184 176.086 175.900 0.004 0.000 1.094 230 Y CA -0.228 57.894 58.100 0.036 0.000 1.253 230 Y CB 1.178 39.654 38.460 0.026 0.000 1.203 230 Y HN 0.322 nan 8.280 nan 0.000 0.508 231 V N 3.455 123.419 119.914 0.084 0.000 2.569 231 V HA 0.249 4.367 4.120 -0.003 0.000 0.301 231 V C -0.583 175.525 176.094 0.023 0.000 1.044 231 V CA -1.257 61.064 62.300 0.036 0.000 0.874 231 V CB 1.826 33.645 31.823 -0.007 0.000 1.002 231 V HN 0.736 nan 8.190 nan 0.000 0.424 232 E N 4.127 124.339 120.200 0.020 0.000 2.173 232 E HA 0.325 4.673 4.350 -0.003 0.000 0.249 232 E C -0.303 176.291 176.600 -0.010 0.000 0.923 232 E CA -0.527 55.876 56.400 0.006 0.000 0.754 232 E CB 0.736 30.441 29.700 0.010 0.000 1.177 232 E HN 0.719 nan 8.360 nan 0.000 0.430 233 Q N 1.849 121.637 119.800 -0.020 0.000 2.308 233 Q HA -0.036 4.302 4.340 -0.003 0.000 0.313 233 Q C 0.847 176.832 176.000 -0.025 0.000 1.075 233 Q CA 0.260 56.048 55.803 -0.026 0.000 0.995 233 Q CB 0.831 29.547 28.738 -0.037 0.000 1.107 233 Q HN 0.525 nan 8.270 nan 0.000 0.380 234 S N 2.593 118.278 115.700 -0.025 0.000 2.383 234 S HA -0.146 4.322 4.470 -0.003 0.000 0.227 234 S C 1.555 176.136 174.600 -0.031 0.000 1.026 234 S CA 1.044 59.228 58.200 -0.028 0.000 0.981 234 S CB 0.026 63.207 63.200 -0.031 0.000 0.818 234 S HN 0.556 nan 8.310 nan 0.000 0.472 235 K N 0.940 121.321 120.400 -0.032 0.000 2.217 235 K HA -0.063 4.255 4.320 -0.003 0.000 0.202 235 K C 1.561 178.140 176.600 -0.034 0.000 1.051 235 K CA 1.588 57.854 56.287 -0.036 0.000 0.952 235 K CB 0.030 32.510 32.500 -0.034 0.000 0.736 235 K HN 0.563 nan 8.250 nan 0.000 0.453 236 T N -5.672 108.862 114.554 -0.034 0.000 2.986 236 T HA 0.251 4.599 4.350 -0.003 0.000 0.264 236 T C 1.198 175.881 174.700 -0.027 0.000 0.964 236 T CA 0.430 62.511 62.100 -0.032 0.000 0.895 236 T CB 0.927 69.771 68.868 -0.041 0.000 1.163 236 T HN 0.241 nan 8.240 nan 0.000 0.517 237 G N 1.464 110.248 108.800 -0.027 0.000 2.234 237 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.260 237 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.260 237 G C 0.195 175.081 174.900 -0.023 0.000 0.987 237 G CA -0.011 45.076 45.100 -0.022 0.000 0.625 237 G HN 0.775 nan 8.290 nan 0.000 0.532 238 V N 1.366 121.262 119.914 -0.031 0.000 2.720 238 V HA 0.238 4.356 4.120 -0.003 0.000 0.307 238 V C 0.784 176.858 176.094 -0.033 0.000 1.071 238 V CA 0.918 63.195 62.300 -0.037 0.000 1.199 238 V CB 1.009 32.801 31.823 -0.051 0.000 0.900 238 V HN 0.384 nan 8.190 nan 0.000 0.494 239 K N 6.305 126.685 120.400 -0.033 0.000 2.358 239 K HA 0.704 5.022 4.320 -0.003 0.000 0.260 239 K C -0.639 175.934 176.600 -0.045 0.000 0.956 239 K CA -0.430 55.846 56.287 -0.019 0.000 0.834 239 K CB 1.806 34.310 32.500 0.005 0.000 1.102 239 K HN 0.701 nan 8.250 nan 0.000 0.431 240 I N -1.580 118.958 120.570 -0.054 0.000 2.969 240 I HA 0.767 4.935 4.170 -0.003 0.000 0.307 240 I C -1.157 174.872 176.117 -0.148 0.000 1.149 240 I CA -1.306 59.934 61.300 -0.099 0.000 1.008 240 I CB 2.356 40.292 38.000 -0.106 0.000 1.232 240 I HN 0.494 nan 8.210 nan 0.000 0.435 241 A N 5.313 128.014 122.820 -0.199 0.000 2.291 241 A HA 0.777 5.095 4.320 -0.003 0.000 0.311 241 A C -0.679 176.887 177.584 -0.029 0.000 1.224 241 A CA -0.516 51.340 52.037 -0.302 0.000 0.821 241 A CB 0.510 19.202 19.000 -0.513 0.000 1.172 241 A HN 0.664 nan 8.150 nan 0.000 0.494 242 I N 4.962 125.492 120.570 -0.067 0.000 2.315 242 I HA 0.296 4.464 4.170 -0.003 0.000 0.291 242 I C -2.017 173.950 176.117 -0.249 0.000 1.006 242 I CA -2.176 59.063 61.300 -0.102 0.000 1.265 242 I CB 2.008 39.954 38.000 -0.090 0.000 1.387 242 I HN 0.455 nan 8.210 nan 0.000 0.475 243 P HA 0.052 nan 4.420 nan 0.000 0.276 243 P C 0.716 177.815 177.300 -0.335 0.000 1.243 243 P CA -0.186 62.455 63.100 -0.764 0.000 0.768 243 P CB 0.939 32.286 31.700 -0.588 0.000 0.856 244 T N 0.142 114.532 114.554 -0.273 0.000 3.035 244 T HA -0.055 4.293 4.350 -0.003 0.000 0.268 244 T C 1.655 176.333 174.700 -0.037 0.000 1.109 244 T CA 0.865 62.912 62.100 -0.089 0.000 1.119 244 T CB -0.590 68.264 68.868 -0.023 0.000 0.900 244 T HN 0.361 nan 8.240 nan 0.000 0.503 245 A N 0.451 123.228 122.820 -0.072 0.000 2.264 245 A HA 0.385 4.703 4.320 -0.003 0.000 0.207 245 A C 0.856 178.465 177.584 0.041 0.000 1.196 245 A CA -0.079 51.958 52.037 -0.001 0.000 0.778 245 A CB -0.714 18.274 19.000 -0.019 0.000 0.779 245 A HN 0.474 nan 8.150 nan 0.000 0.483 246 L N 0.523 121.752 121.223 0.009 0.000 2.464 246 L HA 0.444 4.782 4.340 -0.003 0.000 0.264 246 L C 0.163 177.106 176.870 0.121 0.000 1.199 246 L CA 0.702 55.548 54.840 0.009 0.000 0.818 246 L CB 0.545 42.621 42.059 0.028 0.000 1.102 246 L HN 0.686 nan 8.230 nan 0.000 0.473 247 H N 1.164 120.303 119.070 0.114 0.000 3.081 247 H HA 0.466 5.020 4.556 -0.004 0.000 0.322 247 H C -1.660 173.698 175.328 0.051 0.000 1.266 247 H CA -0.951 55.140 56.048 0.072 0.000 1.279 247 H CB 0.090 29.864 29.762 0.021 0.000 1.954 247 H HN 0.333 nan 8.280 nan 0.000 0.530 248 I N 3.005 123.620 120.570 0.074 0.000 2.312 248 I HA 0.114 4.282 4.170 -0.003 0.000 0.290 248 I C 0.202 176.319 176.117 -0.001 0.000 1.008 248 I CA -0.217 61.000 61.300 -0.138 0.000 1.226 248 I CB 1.386 39.199 38.000 -0.313 0.000 1.371 248 I HN 0.837 nan 8.210 nan 0.000 0.468 249 D N 5.370 125.781 120.400 0.019 0.000 2.091 249 D HA -0.093 4.545 4.640 -0.003 0.000 0.199 249 D C 1.993 178.264 176.300 -0.049 0.000 0.980 249 D CA 1.216 55.233 54.000 0.027 0.000 0.831 249 D CB 0.284 41.109 40.800 0.041 0.000 0.987 249 D HN 0.647 nan 8.370 nan 0.000 0.460 250 A N 0.568 123.334 122.820 -0.089 0.000 2.093 250 A HA -0.152 4.166 4.320 -0.003 0.000 0.222 250 A C 2.122 179.646 177.584 -0.100 0.000 1.162 250 A CA 1.197 53.178 52.037 -0.095 0.000 0.655 250 A CB -0.494 18.435 19.000 -0.118 0.000 0.805 250 A HN 0.275 nan 8.150 nan 0.000 0.461 251 L N -2.350 118.798 121.223 -0.126 0.000 2.858 251 L HA 0.308 4.646 4.340 -0.003 0.000 0.251 251 L C 1.264 178.078 176.870 -0.093 0.000 1.149 251 L CA 0.277 55.041 54.840 -0.127 0.000 0.955 251 L CB 0.120 42.039 42.059 -0.234 0.000 1.289 251 L HN 0.488 nan 8.230 nan 0.000 0.542 252 G N 2.184 110.943 108.800 -0.069 0.000 2.324 252 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.292 252 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.292 252 G C -0.231 174.646 174.900 -0.039 0.000 1.079 252 G CA 0.028 45.097 45.100 -0.051 0.000 1.026 252 G HN 0.304 nan 8.290 nan 0.000 0.506 253 I N 0.419 120.978 120.570 -0.019 0.000 2.406 253 I HA 0.523 4.691 4.170 -0.003 0.000 0.290 253 I C 0.298 176.461 176.117 0.077 0.000 0.999 253 I CA -0.742 60.568 61.300 0.016 0.000 1.124 253 I CB 2.169 40.166 38.000 -0.005 0.000 1.289 253 I HN 0.193 nan 8.210 nan 0.000 0.441 254 S N 6.136 121.883 115.700 0.077 0.000 2.449 254 S HA 0.365 4.833 4.470 -0.003 0.000 0.310 254 S C 0.781 175.448 174.600 0.111 0.000 1.096 254 S CA -0.666 57.598 58.200 0.106 0.000 1.095 254 S CB 1.280 64.508 63.200 0.047 0.000 1.007 254 S HN 0.768 nan 8.310 nan 0.000 0.474 255 M N 5.066 124.741 119.600 0.125 0.000 2.117 255 M HA -0.110 4.368 4.480 -0.003 0.000 0.262 255 M C 2.127 178.488 176.300 0.102 0.000 1.065 255 M CA 1.794 57.158 55.300 0.106 0.000 1.114 255 M CB -0.246 32.407 32.600 0.088 0.000 1.361 255 M HN 0.854 nan 8.290 nan 0.000 0.408 256 K N -0.498 119.957 120.400 0.093 0.000 2.057 256 K HA -0.221 4.097 4.320 -0.003 0.000 0.207 256 K C 1.890 178.550 176.600 0.101 0.000 1.049 256 K CA 1.632 57.975 56.287 0.094 0.000 0.931 256 K CB -0.889 31.654 32.500 0.073 0.000 0.714 256 K HN 0.398 nan 8.250 nan 0.000 0.440 257 E N 1.605 121.857 120.200 0.087 0.000 2.058 257 E HA -0.175 4.173 4.350 -0.003 0.000 0.194 257 E C 1.694 178.360 176.600 0.110 0.000 0.997 257 E CA 1.931 58.381 56.400 0.084 0.000 0.801 257 E CB -0.338 29.401 29.700 0.064 0.000 0.746 257 E HN 0.360 nan 8.360 nan 0.000 0.450 258 T N 2.009 116.637 114.554 0.122 0.000 2.708 258 T HA -0.069 4.279 4.350 -0.003 0.000 0.266 258 T C 2.086 176.891 174.700 0.176 0.000 1.037 258 T CA 1.317 63.505 62.100 0.147 0.000 1.146 258 T CB -0.232 68.721 68.868 0.143 0.000 0.865 258 T HN 0.149 nan 8.240 nan 0.000 0.435 259 L N 0.909 122.241 121.223 0.182 0.000 2.042 259 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 259 L C 2.540 179.614 176.870 0.339 0.000 1.076 259 L CA 1.231 56.236 54.840 0.275 0.000 0.749 259 L CB -0.651 41.566 42.059 0.264 0.000 0.893 259 L HN 0.214 nan 8.230 nan 0.000 0.432 260 D N 0.486 121.010 120.400 0.206 0.000 2.087 260 D HA -0.189 4.449 4.640 -0.003 0.000 0.192 260 D C 2.136 178.520 176.300 0.140 0.000 0.993 260 D CA 1.325 55.407 54.000 0.136 0.000 0.828 260 D CB -0.179 40.673 40.800 0.088 0.000 0.968 260 D HN 0.276 nan 8.370 nan 0.000 0.448 261 K N 0.127 120.613 120.400 0.143 0.000 2.160 261 K HA -0.141 4.177 4.320 -0.003 0.000 0.206 261 K C 2.366 179.074 176.600 0.181 0.000 1.047 261 K CA 0.937 57.306 56.287 0.138 0.000 0.930 261 K CB -0.266 32.316 32.500 0.137 0.000 0.720 261 K HN 0.196 nan 8.250 nan 0.000 0.450 262 C N 0.660 120.118 119.300 0.263 0.000 2.457 262 C HA -0.039 4.419 4.460 -0.003 0.000 0.278 262 C C 2.622 177.875 174.990 0.439 0.000 1.309 262 C CA 0.446 59.677 59.018 0.356 0.000 1.735 262 C CB -0.386 27.588 27.740 0.390 0.000 1.992 262 C HN 0.435 nan 8.230 nan 0.000 0.493 263 K N 1.361 121.959 120.400 0.330 0.000 2.001 263 K HA -0.115 4.203 4.320 -0.003 0.000 0.208 263 K C 1.828 178.398 176.600 -0.051 0.000 1.048 263 K CA 1.636 57.845 56.287 -0.130 0.000 0.932 263 K CB -0.203 32.002 32.500 -0.491 0.000 0.715 263 K HN 0.560 nan 8.250 nan 0.000 0.437 264 E N 0.110 120.310 120.200 -0.000 0.000 1.999 264 E HA -0.152 4.196 4.350 -0.003 0.000 0.194 264 E C 2.101 178.727 176.600 0.044 0.000 0.995 264 E CA 1.683 58.087 56.400 0.007 0.000 0.825 264 E CB -0.299 29.412 29.700 0.017 0.000 0.777 264 E HN 0.233 nan 8.360 nan 0.000 0.459 265 I N 0.956 121.571 120.570 0.074 0.000 2.194 265 I HA -0.299 3.869 4.170 -0.003 0.000 0.246 265 I C 2.329 178.507 176.117 0.103 0.000 1.093 265 I CA 1.234 62.584 61.300 0.083 0.000 1.355 265 I CB -0.285 37.771 38.000 0.094 0.000 1.046 265 I HN 0.112 nan 8.210 nan 0.000 0.413 266 L N -0.007 121.300 121.223 0.141 0.000 2.269 266 L HA 0.272 4.610 4.340 -0.003 0.000 0.200 266 L C 1.237 178.191 176.870 0.140 0.000 1.069 266 L CA 0.394 55.330 54.840 0.160 0.000 0.804 266 L CB -0.723 41.462 42.059 0.209 0.000 0.987 266 L HN 0.345 nan 8.230 nan 0.000 0.468 267 G N 0.803 109.693 108.800 0.150 0.000 2.269 267 G HA2 0.019 3.977 3.960 -0.003 0.000 0.237 267 G HA3 0.019 3.977 3.960 -0.003 0.000 0.237 267 G C 0.074 175.052 174.900 0.130 0.000 0.761 267 G CA 0.242 45.398 45.100 0.094 0.000 1.141 267 G HN 0.591 nan 8.290 nan 0.000 0.319 268 G N -0.476 108.472 108.800 0.246 0.000 2.682 268 G HA2 0.904 4.862 3.960 -0.003 0.000 0.290 268 G HA3 0.904 4.862 3.960 -0.003 0.000 0.290 268 G C 0.379 175.470 174.900 0.318 0.000 1.425 268 G CA 0.733 45.955 45.100 0.203 0.000 0.807 268 G HN 1.167 nan 8.290 nan 0.000 0.482 269 E N -1.023 119.298 120.200 0.201 0.000 2.106 269 E HA 0.106 4.454 4.350 -0.003 0.000 0.192 269 E C 1.595 178.317 176.600 0.204 0.000 0.984 269 E CA 1.657 58.193 56.400 0.227 0.000 0.806 269 E CB -0.789 28.974 29.700 0.105 0.000 0.750 269 E HN 1.146 nan 8.360 nan 0.000 0.458 270 T N -2.440 112.154 114.554 0.067 0.000 2.909 270 T HA 0.548 4.896 4.350 -0.003 0.000 0.286 270 T C 1.192 175.765 174.700 -0.212 0.000 1.002 270 T CA -0.308 61.726 62.100 -0.110 0.000 1.074 270 T CB 1.388 70.192 68.868 -0.107 0.000 0.984 270 T HN 0.199 nan 8.240 nan 0.000 0.495 271 I N 0.830 121.051 120.570 -0.582 0.000 2.567 271 I HA -0.013 4.155 4.170 -0.003 0.000 0.257 271 I C 0.457 176.451 176.117 -0.206 0.000 1.184 271 I CA 0.956 61.797 61.300 -0.765 0.000 1.451 271 I CB -0.118 37.310 38.000 -0.953 0.000 1.089 271 I HN 0.523 nan 8.210 nan 0.000 0.441 272 I N 1.613 122.089 120.570 -0.157 0.000 2.390 272 I HA 0.414 4.582 4.170 -0.003 0.000 0.283 272 I C 0.131 176.166 176.117 -0.136 0.000 1.016 272 I CA -0.147 61.097 61.300 -0.092 0.000 1.151 272 I CB 0.937 38.864 38.000 -0.122 0.000 1.293 272 I HN -0.096 nan 8.210 nan 0.000 0.458 273 A N 5.010 127.786 122.820 -0.073 0.000 2.350 273 A HA 0.829 5.147 4.320 -0.003 0.000 0.318 273 A C 0.264 177.733 177.584 -0.191 0.000 1.132 273 A CA -0.434 51.540 52.037 -0.105 0.000 0.811 273 A CB 1.443 20.455 19.000 0.021 0.000 1.313 273 A HN 0.668 nan 8.150 nan 0.000 0.454 274 S N -0.340 115.235 115.700 -0.209 0.000 2.661 274 S HA 0.269 4.737 4.470 -0.003 0.000 0.265 274 S C 0.995 175.630 174.600 0.060 0.000 1.225 274 S CA 0.508 58.597 58.200 -0.185 0.000 0.986 274 S CB 0.209 63.307 63.200 -0.171 0.000 1.008 274 S HN 0.680 nan 8.310 nan 0.000 0.565 275 T N 1.091 115.741 114.554 0.161 0.000 2.822 275 T HA -0.091 4.257 4.350 -0.003 0.000 0.270 275 T C 1.093 175.841 174.700 0.079 0.000 1.064 275 T CA 1.331 63.518 62.100 0.145 0.000 1.131 275 T CB -0.393 68.555 68.868 0.134 0.000 0.858 275 T HN 0.564 nan 8.240 nan 0.000 0.483 276 R N 0.671 121.201 120.500 0.049 0.000 2.893 276 R HA 0.425 4.763 4.340 -0.003 0.000 0.317 276 R C 1.139 177.452 176.300 0.022 0.000 1.239 276 R CA 0.147 56.265 56.100 0.030 0.000 1.128 276 R CB -0.188 30.124 30.300 0.019 0.000 1.377 276 R HN 0.259 nan 8.270 nan 0.000 0.583 277 R N -0.394 120.125 120.500 0.033 0.000 3.701 277 R HA -0.268 4.070 4.340 -0.003 0.000 0.276 277 R C -0.018 176.290 176.300 0.012 0.000 1.150 277 R CA 1.993 58.113 56.100 0.034 0.000 0.763 277 R CB -3.088 27.236 30.300 0.041 0.000 1.147 277 R HN 0.708 nan 8.270 nan 0.000 0.489 278 E N -0.292 119.896 120.200 -0.019 0.000 2.243 278 E HA 0.764 5.112 4.350 -0.003 0.000 0.260 278 E C -2.711 173.838 176.600 -0.084 0.000 0.985 278 E CA -1.766 54.611 56.400 -0.039 0.000 0.858 278 E CB 0.774 30.451 29.700 -0.039 0.000 1.210 278 E HN 0.390 nan 8.360 nan 0.000 0.411 279 P HA 0.249 nan 4.420 nan 0.000 0.271 279 P C -0.594 176.593 177.300 -0.188 0.000 1.216 279 P CA -0.174 62.850 63.100 -0.126 0.000 0.771 279 P CB 0.516 32.160 31.700 -0.093 0.000 0.864 280 L N 1.903 122.962 121.223 -0.274 0.000 2.416 280 L HA 0.449 4.787 4.340 -0.003 0.000 0.262 280 L C 0.696 177.402 176.870 -0.274 0.000 1.093 280 L CA -0.365 54.252 54.840 -0.371 0.000 0.801 280 L CB 1.059 42.730 42.059 -0.646 0.000 1.191 280 L HN 0.409 nan 8.230 nan 0.000 0.459 281 S N -1.394 114.153 115.700 -0.256 0.000 2.472 281 S HA 0.197 4.665 4.470 -0.003 0.000 0.303 281 S C 0.834 175.321 174.600 -0.188 0.000 1.099 281 S CA -0.191 57.903 58.200 -0.176 0.000 1.077 281 S CB 1.694 64.823 63.200 -0.117 0.000 1.031 281 S HN 0.708 nan 8.310 nan 0.000 0.487 282 S N 3.228 118.834 115.700 -0.157 0.000 2.392 282 S HA -0.142 4.326 4.470 -0.003 0.000 0.232 282 S C 1.956 176.479 174.600 -0.128 0.000 1.041 282 S CA 1.443 59.548 58.200 -0.159 0.000 1.026 282 S CB -1.619 61.518 63.200 -0.104 0.000 0.845 282 S HN 1.132 nan 8.310 nan 0.000 0.465 283 G N 1.391 110.144 108.800 -0.079 0.000 2.440 283 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.218 283 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.218 283 G C 1.489 176.398 174.900 0.014 0.000 1.154 283 G CA 1.484 46.568 45.100 -0.027 0.000 0.767 283 G HN 0.561 nan 8.290 nan 0.000 0.552 284 T N 0.758 115.309 114.554 -0.006 0.000 2.737 284 T HA -0.102 4.246 4.350 -0.003 0.000 0.265 284 T C 2.555 177.371 174.700 0.193 0.000 1.038 284 T CA 1.198 63.360 62.100 0.102 0.000 1.144 284 T CB -0.369 68.482 68.868 -0.029 0.000 0.866 284 T HN 0.046 nan 8.240 nan 0.000 0.434 285 V N 1.465 121.347 119.914 -0.054 0.000 2.252 285 V HA -0.233 3.885 4.120 -0.003 0.000 0.249 285 V C 2.735 178.847 176.094 0.030 0.000 1.056 285 V CA 2.231 64.514 62.300 -0.030 0.000 1.022 285 V CB -1.026 30.543 31.823 -0.425 0.000 0.641 285 V HN 0.551 nan 8.190 nan 0.000 0.445 286 S N -0.446 115.197 115.700 -0.095 0.000 2.368 286 S HA -0.346 4.122 4.470 -0.003 0.000 0.226 286 S C 2.213 176.971 174.600 0.264 0.000 1.044 286 S CA 2.480 60.723 58.200 0.071 0.000 1.062 286 S CB -0.425 62.809 63.200 0.057 0.000 0.931 286 S HN 0.559 nan 8.310 nan 0.000 0.440 287 R N -1.215 119.423 120.500 0.229 0.000 2.091 287 R HA -0.133 4.205 4.340 -0.003 0.000 0.238 287 R C 2.092 178.518 176.300 0.211 0.000 1.136 287 R CA 2.100 58.327 56.100 0.211 0.000 0.959 287 R CB -0.536 29.883 30.300 0.198 0.000 0.856 287 R HN 0.553 nan 8.270 nan 0.000 0.437 288 Y N -0.785 119.622 120.300 0.179 0.000 2.314 288 Y HA -0.139 4.408 4.550 -0.006 0.000 0.293 288 Y C 1.830 177.788 175.900 0.096 0.000 1.129 288 Y CA 1.217 59.382 58.100 0.108 0.000 1.201 288 Y CB -0.396 38.112 38.460 0.081 0.000 0.999 288 Y HN 0.138 nan 8.280 nan 0.000 0.541 289 F N -0.100 119.998 119.950 0.246 0.000 2.186 289 F HA -0.244 4.280 4.527 -0.005 0.000 0.299 289 F C 2.433 178.316 175.800 0.139 0.000 1.090 289 F CA 1.418 59.558 58.000 0.233 0.000 1.307 289 F CB -0.335 38.920 39.000 0.426 0.000 1.019 289 F HN 0.020 nan 8.300 nan 0.000 0.489 290 M N 0.720 120.395 119.600 0.126 0.000 2.117 290 M HA -0.174 4.304 4.480 -0.003 0.000 0.262 290 M C 2.160 178.386 176.300 -0.124 0.000 1.065 290 M CA 1.666 56.962 55.300 -0.006 0.000 1.114 290 M CB -0.611 32.053 32.600 0.106 0.000 1.361 290 M HN 0.178 nan 8.290 nan 0.000 0.408 291 R N 0.392 120.823 120.500 -0.114 0.000 2.082 291 R HA -0.121 4.217 4.340 -0.003 0.000 0.234 291 R C 2.249 178.450 176.300 -0.165 0.000 1.136 291 R CA 1.839 57.848 56.100 -0.151 0.000 0.935 291 R CB -1.373 28.794 30.300 -0.222 0.000 0.842 291 R HN 0.546 nan 8.270 nan 0.000 0.430 292 A N 1.526 124.228 122.820 -0.196 0.000 1.986 292 A HA -0.232 4.086 4.320 -0.003 0.000 0.220 292 A C 2.278 179.721 177.584 -0.236 0.000 1.171 292 A CA 1.675 53.586 52.037 -0.210 0.000 0.640 292 A CB -0.563 18.304 19.000 -0.222 0.000 0.811 292 A HN 0.300 nan 8.150 nan 0.000 0.451 293 R N -0.108 120.191 120.500 -0.334 0.000 2.070 293 R HA -0.149 4.189 4.340 -0.003 0.000 0.232 293 R C 2.140 178.402 176.300 -0.063 0.000 1.138 293 R CA 1.883 57.839 56.100 -0.241 0.000 0.936 293 R CB -0.312 29.801 30.300 -0.312 0.000 0.839 293 R HN 0.531 nan 8.270 nan 0.000 0.429 294 K N 0.056 120.419 120.400 -0.061 0.000 2.074 294 K HA -0.156 4.162 4.320 -0.003 0.000 0.209 294 K C 2.127 178.710 176.600 -0.029 0.000 1.048 294 K CA 1.579 57.858 56.287 -0.015 0.000 0.926 294 K CB -0.262 32.221 32.500 -0.029 0.000 0.713 294 K HN 0.265 nan 8.250 nan 0.000 0.444 295 A N 1.571 124.354 122.820 -0.062 0.000 1.948 295 A HA -0.222 4.096 4.320 -0.003 0.000 0.220 295 A C 2.203 179.759 177.584 -0.047 0.000 1.177 295 A CA 2.293 54.294 52.037 -0.061 0.000 0.636 295 A CB -0.745 18.204 19.000 -0.084 0.000 0.815 295 A HN 0.442 nan 8.150 nan 0.000 0.449 296 S N -1.168 114.505 115.700 -0.044 0.000 2.447 296 S HA 0.249 4.717 4.470 -0.003 0.000 0.233 296 S C 1.565 176.154 174.600 -0.018 0.000 1.006 296 S CA 1.302 59.486 58.200 -0.028 0.000 0.957 296 S CB -0.844 62.349 63.200 -0.013 0.000 0.773 296 S HN 2.054 nan 8.310 nan 0.000 0.507 297 G N 1.052 109.847 108.800 -0.008 0.000 2.225 297 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.267 297 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.267 297 G C -0.052 174.821 174.900 -0.045 0.000 1.024 297 G CA 0.541 45.633 45.100 -0.013 0.000 0.784 297 G HN 0.589 nan 8.290 nan 0.000 0.507 298 L N 0.298 121.489 121.223 -0.053 0.000 2.453 298 L HA 0.492 4.830 4.340 -0.003 0.000 0.261 298 L C 0.792 177.389 176.870 -0.454 0.000 1.179 298 L CA -0.262 54.419 54.840 -0.266 0.000 0.813 298 L CB 1.188 43.053 42.059 -0.322 0.000 1.110 298 L HN 0.181 nan 8.230 nan 0.000 0.466 299 S N 0.967 116.290 115.700 -0.628 0.000 2.509 299 S HA 0.747 5.215 4.470 -0.003 0.000 0.297 299 S C -0.845 173.296 174.600 -0.765 0.000 1.118 299 S CA -0.476 57.445 58.200 -0.465 0.000 1.074 299 S CB 1.184 64.259 63.200 -0.209 0.000 1.038 299 S HN 0.252 nan 8.310 nan 0.000 0.498 300 F N 0.454 120.424 119.950 0.033 0.000 2.629 300 F HA 0.438 4.963 4.527 -0.003 0.000 0.316 300 F C 0.247 176.072 175.800 0.041 0.000 1.081 300 F CA -1.045 56.981 58.000 0.043 0.000 0.954 300 F CB 1.301 40.332 39.000 0.052 0.000 1.337 300 F HN 0.395 nan 8.300 nan 0.000 0.474 301 E N 1.023 121.371 120.200 0.247 0.000 2.174 301 E HA 0.517 4.865 4.350 -0.003 0.000 0.282 301 E C 0.282 176.968 176.600 0.144 0.000 0.992 301 E CA -0.263 56.227 56.400 0.151 0.000 0.803 301 E CB 1.479 31.249 29.700 0.117 0.000 1.090 301 E HN 0.882 nan 8.360 nan 0.000 0.396 302 G N 3.866 112.731 108.800 0.109 0.000 2.750 302 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.228 302 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.228 302 G C -0.725 174.229 174.900 0.090 0.000 1.367 302 G CA -0.764 44.387 45.100 0.085 0.000 0.871 302 G HN 0.606 nan 8.290 nan 0.000 0.560 303 D N 2.197 122.633 120.400 0.060 0.000 2.525 303 D HA 0.394 5.032 4.640 -0.003 0.000 0.235 303 D C -1.525 174.777 176.300 0.003 0.000 1.137 303 D CA 0.198 54.221 54.000 0.038 0.000 0.868 303 D CB 0.260 41.078 40.800 0.030 0.000 1.180 303 D HN 0.334 nan 8.370 nan 0.000 0.465 304 P HA 0.142 nan 4.420 nan 0.000 0.271 304 P C -2.543 174.586 177.300 -0.286 0.000 1.244 304 P CA -0.879 62.036 63.100 -0.308 0.000 0.793 304 P CB 0.045 31.583 31.700 -0.270 0.000 0.984 305 P HA 0.207 nan 4.420 nan 0.000 0.277 305 P C -0.499 176.841 177.300 0.066 0.000 1.240 305 P CA 0.002 63.007 63.100 -0.159 0.000 0.798 305 P CB 0.441 32.041 31.700 -0.165 0.000 0.979 306 T N -1.961 112.674 114.554 0.135 0.000 2.888 306 T HA 0.357 4.705 4.350 -0.003 0.000 0.288 306 T C 0.622 175.280 174.700 -0.069 0.000 1.063 306 T CA -0.541 61.706 62.100 0.244 0.000 1.010 306 T CB 0.403 69.372 68.868 0.169 0.000 1.214 306 T HN 0.165 nan 8.240 nan 0.000 0.533 307 F N 0.663 120.353 119.950 -0.434 0.000 2.192 307 F HA -0.161 4.366 4.527 0.001 0.000 0.301 307 F C 2.356 177.950 175.800 -0.344 0.000 1.079 307 F CA 2.136 59.618 58.000 -0.862 0.000 1.303 307 F CB -0.438 38.307 39.000 -0.424 0.000 1.024 307 F HN 0.898 nan 8.300 nan 0.000 0.494 308 H N 0.323 119.349 119.070 -0.073 0.000 2.456 308 H HA -0.101 4.453 4.556 -0.003 0.000 0.296 308 H C 1.980 177.213 175.328 -0.159 0.000 1.079 308 H CA 1.657 57.665 56.048 -0.066 0.000 1.322 308 H CB -0.207 29.557 29.762 0.004 0.000 1.388 308 H HN 0.197 nan 8.280 nan 0.000 0.538 309 E N 0.183 120.285 120.200 -0.164 0.000 2.401 309 E HA -0.103 4.245 4.350 -0.003 0.000 0.199 309 E C 2.143 178.599 176.600 -0.240 0.000 1.023 309 E CA 0.381 56.682 56.400 -0.166 0.000 0.859 309 E CB -0.061 29.597 29.700 -0.069 0.000 0.780 309 E HN 0.592 nan 8.360 nan 0.000 0.523 310 L N -0.209 120.777 121.223 -0.395 0.000 2.217 310 L HA -0.049 4.289 4.340 -0.003 0.000 0.211 310 L C 2.634 179.332 176.870 -0.286 0.000 1.107 310 L CA 0.581 55.210 54.840 -0.352 0.000 0.783 310 L CB -0.297 41.444 42.059 -0.530 0.000 0.919 310 L HN 0.032 nan 8.230 nan 0.000 0.442 311 R N 0.009 120.306 120.500 -0.339 0.000 2.080 311 R HA -0.205 4.133 4.340 -0.003 0.000 0.236 311 R C 2.632 178.823 176.300 -0.182 0.000 1.137 311 R CA 1.932 57.869 56.100 -0.272 0.000 0.943 311 R CB -0.289 29.754 30.300 -0.428 0.000 0.846 311 R HN 0.180 nan 8.270 nan 0.000 0.431 312 S N 0.075 115.662 115.700 -0.188 0.000 2.382 312 S HA -0.128 4.340 4.470 -0.003 0.000 0.228 312 S C 1.884 176.438 174.600 -0.076 0.000 1.027 312 S CA 1.157 59.298 58.200 -0.098 0.000 0.991 312 S CB -0.309 62.847 63.200 -0.073 0.000 0.823 312 S HN 0.352 nan 8.310 nan 0.000 0.469 313 L N 1.785 122.945 121.223 -0.105 0.000 1.989 313 L HA -0.024 4.314 4.340 -0.003 0.000 0.211 313 L C 2.559 179.353 176.870 -0.128 0.000 1.071 313 L CA 2.597 57.372 54.840 -0.108 0.000 0.749 313 L CB -1.508 40.471 42.059 -0.133 0.000 0.890 313 L HN 0.430 nan 8.230 nan 0.000 0.431 314 S N -0.677 114.945 115.700 -0.130 0.000 2.368 314 S HA -0.284 4.184 4.470 -0.003 0.000 0.226 314 S C 2.163 176.786 174.600 0.037 0.000 1.044 314 S CA 1.860 60.008 58.200 -0.085 0.000 1.062 314 S CB -0.718 62.484 63.200 0.003 0.000 0.931 314 S HN 0.695 nan 8.310 nan 0.000 0.440 315 A N 1.810 124.667 122.820 0.061 0.000 1.851 315 A HA -0.132 4.186 4.320 -0.003 0.000 0.216 315 A C 2.268 179.903 177.584 0.085 0.000 1.195 315 A CA 1.797 53.901 52.037 0.112 0.000 0.622 315 A CB -0.866 18.170 19.000 0.061 0.000 0.831 315 A HN 0.684 nan 8.150 nan 0.000 0.444 316 R N -0.622 119.889 120.500 0.018 0.000 2.127 316 R HA -0.071 4.267 4.340 -0.003 0.000 0.238 316 R C 2.045 178.330 176.300 -0.025 0.000 1.134 316 R CA 1.374 57.474 56.100 0.000 0.000 0.975 316 R CB -0.487 29.803 30.300 -0.016 0.000 0.865 316 R HN 0.542 nan 8.270 nan 0.000 0.447 317 L N -1.192 119.982 121.223 -0.082 0.000 2.007 317 L HA -0.140 4.198 4.340 -0.003 0.000 0.205 317 L C 2.064 178.872 176.870 -0.103 0.000 1.073 317 L CA 1.146 55.893 54.840 -0.155 0.000 0.744 317 L CB -0.597 41.277 42.059 -0.309 0.000 0.898 317 L HN 0.099 nan 8.230 nan 0.000 0.435 318 Y N 0.696 120.985 120.300 -0.018 0.000 2.298 318 Y HA -0.313 4.235 4.550 -0.004 0.000 0.287 318 Y C 2.632 178.539 175.900 0.012 0.000 1.164 318 Y CA 1.633 59.737 58.100 0.007 0.000 1.229 318 Y CB -0.537 38.024 38.460 0.169 0.000 0.977 318 Y HN 0.326 nan 8.280 nan 0.000 0.538 319 E N 0.326 120.625 120.200 0.165 0.000 2.051 319 E HA -0.227 4.121 4.350 -0.003 0.000 0.192 319 E C 1.987 178.611 176.600 0.040 0.000 0.991 319 E CA 1.599 58.057 56.400 0.096 0.000 0.799 319 E CB -0.039 29.697 29.700 0.060 0.000 0.748 319 E HN 0.393 nan 8.360 nan 0.000 0.449 320 K N -0.014 120.393 120.400 0.011 0.000 2.062 320 K HA -0.123 4.195 4.320 -0.003 0.000 0.205 320 K C 2.335 178.918 176.600 -0.029 0.000 1.051 320 K CA 1.252 57.528 56.287 -0.017 0.000 0.941 320 K CB -0.041 32.439 32.500 -0.034 0.000 0.719 320 K HN 0.162 nan 8.250 nan 0.000 0.440 321 Q N 0.199 119.978 119.800 -0.034 0.000 2.297 321 Q HA -0.054 4.284 4.340 -0.003 0.000 0.204 321 Q C 1.164 177.118 176.000 -0.077 0.000 0.962 321 Q CA 1.018 56.788 55.803 -0.055 0.000 0.879 321 Q CB 0.385 29.077 28.738 -0.076 0.000 0.947 321 Q HN 0.270 nan 8.270 nan 0.000 0.462 322 I N -2.084 118.444 120.570 -0.070 0.000 3.401 322 I HA 0.155 4.323 4.170 -0.003 0.000 0.283 322 I C -0.105 175.978 176.117 -0.057 0.000 0.784 322 I CA -0.051 61.164 61.300 -0.142 0.000 2.690 322 I CB 1.311 39.072 38.000 -0.398 0.000 1.558 322 I HN -0.006 nan 8.210 nan 0.000 0.502 323 S N 0.182 115.885 115.700 0.006 0.000 2.552 323 S HA 0.207 4.675 4.470 -0.003 0.000 0.272 323 S C -0.522 174.123 174.600 0.074 0.000 1.150 323 S CA -0.485 57.734 58.200 0.032 0.000 0.849 323 S CB 1.645 64.851 63.200 0.010 0.000 1.113 323 S HN 0.455 nan 8.310 nan 0.000 0.458 324 D N 1.947 122.366 120.400 0.033 0.000 2.116 324 D HA -0.197 4.441 4.640 -0.003 0.000 0.193 324 D C 1.437 177.734 176.300 -0.005 0.000 0.998 324 D CA 1.531 55.545 54.000 0.023 0.000 0.836 324 D CB -0.311 40.488 40.800 -0.002 0.000 0.951 324 D HN 0.594 nan 8.370 nan 0.000 0.449 325 K N -0.677 119.697 120.400 -0.043 0.000 2.044 325 K HA -0.177 4.141 4.320 -0.003 0.000 0.210 325 K C 2.071 178.540 176.600 -0.217 0.000 1.049 325 K CA 1.381 57.578 56.287 -0.150 0.000 0.927 325 K CB -0.509 31.891 32.500 -0.166 0.000 0.713 325 K HN 0.196 nan 8.250 nan 0.000 0.443 326 F N 1.361 121.181 119.950 -0.217 0.000 2.069 326 F HA -0.262 4.263 4.527 -0.003 0.000 0.298 326 F C 2.231 177.948 175.800 -0.138 0.000 1.113 326 F CA 1.708 59.586 58.000 -0.204 0.000 1.214 326 F CB -0.478 38.420 39.000 -0.170 0.000 0.978 326 F HN 0.019 nan 8.300 nan 0.000 0.474 327 A N 0.154 123.028 122.820 0.090 0.000 1.917 327 A HA -0.266 4.052 4.320 -0.003 0.000 0.219 327 A C 2.167 179.736 177.584 -0.024 0.000 1.182 327 A CA 1.880 53.948 52.037 0.052 0.000 0.633 327 A CB -0.898 18.193 19.000 0.151 0.000 0.819 327 A HN 0.562 nan 8.150 nan 0.000 0.448 328 Q N -0.514 119.272 119.800 -0.023 0.000 2.030 328 Q HA -0.214 4.124 4.340 -0.003 0.000 0.204 328 Q C 1.960 178.055 176.000 0.160 0.000 0.986 328 Q CA 2.152 57.977 55.803 0.036 0.000 0.843 328 Q CB -0.683 28.011 28.738 -0.073 0.000 0.904 328 Q HN 0.910 nan 8.270 nan 0.000 0.420 329 H N -0.332 118.654 119.070 -0.140 0.000 2.353 329 H HA -0.138 4.416 4.556 -0.003 0.000 0.300 329 H C 2.179 177.369 175.328 -0.230 0.000 1.090 329 H CA 0.764 56.711 56.048 -0.168 0.000 1.327 329 H CB 0.112 29.729 29.762 -0.241 0.000 1.383 329 H HN 0.068 nan 8.280 nan 0.000 0.508 330 L N 1.159 122.217 121.223 -0.275 0.000 1.989 330 L HA -0.198 4.140 4.340 -0.003 0.000 0.211 330 L C 2.258 179.047 176.870 -0.134 0.000 1.071 330 L CA 1.400 56.052 54.840 -0.313 0.000 0.749 330 L CB -0.761 41.016 42.059 -0.469 0.000 0.890 330 L HN 0.237 nan 8.230 nan 0.000 0.431 331 L N -0.362 120.826 121.223 -0.058 0.000 2.042 331 L HA -0.045 4.293 4.340 -0.003 0.000 0.210 331 L C 0.959 177.757 176.870 -0.120 0.000 1.076 331 L CA 0.918 55.726 54.840 -0.054 0.000 0.749 331 L CB -1.058 41.014 42.059 0.023 0.000 0.893 331 L HN 0.600 nan 8.230 nan 0.000 0.432 332 G N -0.190 108.583 108.800 -0.044 0.000 3.405 332 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.676 332 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.676 332 G C -0.899 173.875 174.900 -0.209 0.000 1.039 332 G CA -0.689 44.366 45.100 -0.074 0.000 0.855 332 G HN 0.444 nan 8.290 nan 0.000 0.443 333 H N 0.946 119.986 119.070 -0.050 0.000 2.747 333 H HA 0.616 5.170 4.556 -0.003 0.000 0.371 333 H C 1.157 176.457 175.328 -0.046 0.000 1.161 333 H CA -0.803 55.226 56.048 -0.032 0.000 1.167 333 H CB 1.913 31.668 29.762 -0.012 0.000 1.732 333 H HN 0.353 nan 8.280 nan 0.000 0.544 334 K N 0.496 120.948 120.400 0.087 0.000 2.029 334 K HA -0.023 4.295 4.320 -0.003 0.000 0.205 334 K C 1.828 178.453 176.600 0.041 0.000 1.042 334 K CA 0.968 57.275 56.287 0.034 0.000 0.949 334 K CB 0.022 32.533 32.500 0.019 0.000 0.740 334 K HN 0.384 nan 8.250 nan 0.000 0.442 335 S N 0.890 116.627 115.700 0.063 0.000 2.422 335 S HA -0.303 4.165 4.470 -0.003 0.000 0.241 335 S C 1.214 175.825 174.600 0.018 0.000 1.076 335 S CA 2.006 60.231 58.200 0.042 0.000 1.066 335 S CB -1.088 62.146 63.200 0.057 0.000 0.890 335 S HN 0.661 nan 8.310 nan 0.000 0.465 336 D N -1.762 118.646 120.400 0.014 0.000 3.079 336 D HA -0.139 4.499 4.640 -0.003 0.000 0.214 336 D C 0.209 176.495 176.300 -0.023 0.000 1.145 336 D CA 1.768 55.765 54.000 -0.005 0.000 0.958 336 D CB -2.570 38.229 40.800 -0.001 0.000 1.117 336 D HN 0.950 nan 8.370 nan 0.000 0.416 337 T N -1.100 113.430 114.554 -0.041 0.000 2.743 337 T HA 0.672 5.020 4.350 -0.003 0.000 0.292 337 T C 1.039 175.663 174.700 -0.126 0.000 0.972 337 T CA -0.193 61.877 62.100 -0.052 0.000 0.967 337 T CB 0.321 69.178 68.868 -0.018 0.000 0.926 337 T HN 0.456 nan 8.240 nan 0.000 0.459 338 M N 3.463 122.996 119.600 -0.113 0.000 2.888 338 M HA 0.192 4.670 4.480 -0.003 0.000 0.216 338 M C 2.023 178.262 176.300 -0.102 0.000 1.291 338 M CA -0.308 54.902 55.300 -0.151 0.000 1.105 338 M CB -0.376 32.164 32.600 -0.100 0.000 1.581 338 M HN 0.846 nan 8.290 nan 0.000 0.439 339 A N 0.409 123.183 122.820 -0.076 0.000 1.828 339 A HA -0.085 4.234 4.320 -0.003 0.000 0.215 339 A C 1.186 178.767 177.584 -0.005 0.000 1.203 339 A CA 1.216 53.240 52.037 -0.022 0.000 0.614 339 A CB -0.509 18.494 19.000 0.006 0.000 0.844 339 A HN 0.556 nan 8.150 nan 0.000 0.445 340 S N -1.222 114.493 115.700 0.024 0.000 3.410 340 S HA -0.150 4.318 4.470 -0.003 0.000 0.855 340 S C -0.143 174.501 174.600 0.073 0.000 1.132 340 S CA 1.003 59.259 58.200 0.093 0.000 1.064 340 S CB -0.625 62.620 63.200 0.075 0.000 0.893 340 S HN 0.679 nan 8.310 nan 0.000 0.279 344 D N 1.347 121.768 120.400 0.036 0.000 2.382 344 D HA -0.009 4.629 4.640 -0.003 0.000 0.245 344 D C 0.189 176.514 176.300 0.042 0.000 1.120 344 D CA 0.563 54.587 54.000 0.041 0.000 0.890 344 D CB 1.180 42.008 40.800 0.047 0.000 1.201 344 D HN 0.002 nan 8.370 nan 0.000 0.433 345 D N 2.442 122.871 120.400 0.048 0.000 2.289 345 D HA -0.032 4.606 4.640 -0.003 0.000 0.207 345 D C 0.215 176.561 176.300 0.077 0.000 0.966 345 D CA 0.235 54.267 54.000 0.053 0.000 0.868 345 D CB 0.275 41.102 40.800 0.045 0.000 0.943 345 D HN 0.502 nan 8.370 nan 0.000 0.514 346 R N -1.047 119.505 120.500 0.086 0.000 3.264 346 R HA -0.224 4.114 4.340 -0.003 0.000 0.251 346 R C 1.074 177.452 176.300 0.130 0.000 0.971 346 R CA 0.257 56.414 56.100 0.096 0.000 0.658 346 R CB -2.086 28.260 30.300 0.077 0.000 1.095 346 R HN 0.334 nan 8.270 nan 0.000 0.443 347 G N -0.381 108.531 108.800 0.188 0.000 2.220 347 G HA2 -0.417 3.541 3.960 -0.003 0.000 0.269 347 G HA3 -0.417 3.541 3.960 -0.003 0.000 0.269 347 G C 1.041 176.098 174.900 0.262 0.000 0.977 347 G CA 0.486 45.767 45.100 0.302 0.000 0.634 347 G HN 0.370 nan 8.290 nan 0.000 0.539 348 R N 0.749 121.341 120.500 0.154 0.000 2.211 348 R HA -0.061 4.277 4.340 -0.003 0.000 0.240 348 R C 2.281 178.616 176.300 0.058 0.000 1.144 348 R CA 1.844 58.012 56.100 0.113 0.000 0.992 348 R CB -0.391 29.960 30.300 0.085 0.000 0.869 348 R HN 0.727 nan 8.270 nan 0.000 0.462 349 E N -0.764 119.433 120.200 -0.005 0.000 2.077 349 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 349 E C 0.244 176.689 176.600 -0.259 0.000 0.989 349 E CA 0.670 56.959 56.400 -0.185 0.000 0.800 349 E CB -0.354 29.140 29.700 -0.343 0.000 0.746 349 E HN 0.244 nan 8.360 nan 0.000 0.452 350 W N 1.728 123.040 121.300 0.019 0.000 2.193 350 W HA 0.121 4.778 4.660 -0.004 0.000 0.338 350 W C 0.153 176.682 176.519 0.017 0.000 1.310 350 W CA -0.186 57.169 57.345 0.017 0.000 1.243 350 W CB 0.295 29.766 29.460 0.018 0.000 1.165 350 W HN -0.067 nan 8.180 nan 0.000 0.566 351 D N 3.421 123.953 120.400 0.219 0.000 2.479 351 D HA 0.105 4.743 4.640 -0.003 0.000 0.247 351 D C -0.519 175.865 176.300 0.141 0.000 1.119 351 D CA -0.464 53.615 54.000 0.132 0.000 0.922 351 D CB 0.125 40.963 40.800 0.063 0.000 1.014 351 D HN 0.115 nan 8.370 nan 0.000 0.510 352 K N 3.446 123.926 120.400 0.134 0.000 2.402 352 K HA 0.078 4.396 4.320 -0.003 0.000 0.279 352 K C 0.405 177.042 176.600 0.061 0.000 1.082 352 K CA 0.096 56.439 56.287 0.093 0.000 1.080 352 K CB 0.730 33.273 32.500 0.072 0.000 0.899 352 K HN 0.520 nan 8.250 nan 0.000 0.469 353 I N 5.223 125.826 120.570 0.055 0.000 2.505 353 I HA -0.136 4.032 4.170 -0.003 0.000 0.287 353 I C 1.823 177.954 176.117 0.024 0.000 1.104 353 I CA 0.093 61.416 61.300 0.037 0.000 1.387 353 I CB 0.208 38.230 38.000 0.036 0.000 1.404 353 I HN 0.752 nan 8.210 nan 0.000 0.528 354 E N 8.576 128.786 120.200 0.017 0.000 1.977 354 E HA -0.248 4.100 4.350 -0.003 0.000 0.232 354 E C 0.289 176.893 176.600 0.008 0.000 0.912 354 E CA 1.099 57.504 56.400 0.009 0.000 0.875 354 E CB 0.033 29.735 29.700 0.003 0.000 0.826 354 E HN 0.587 nan 8.360 nan 0.000 0.580 355 I N 1.013 121.586 120.570 0.005 0.000 5.531 355 I HA -0.095 4.073 4.170 -0.003 0.000 0.258 355 I C -0.078 176.040 176.117 0.002 0.000 1.814 355 I CA -0.330 60.973 61.300 0.005 0.000 2.037 355 I CB -0.343 37.660 38.000 0.005 0.000 3.355 355 I HN 0.280 nan 8.210 nan 0.000 0.169 356 K N 0.000 120.400 120.400 0.001 0.000 2.780 356 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 356 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 356 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543