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 3k9e_1_A DATA FIRST_RESID -1 DATA SEQUENCE SXXXKVFTIG EILVEIXASK IGQPFDQPGI WNGPYPSGAP AIFIDQVTRL DATA SEQUENCE GVPCGIISCV GNDGFGDINI HRLAADGVDI RGISVLPLEA TGSAFVTYHN DATA SEQUENCE XXXRDFIFNI KNAACGKLSA QHVDENILKD CTHFHIXGSS LFSFHXVDAV DATA SEQUENCE KKAVTIVKAN GGVISFDPNI RKEXLDIPEX RDALHFVLEL TDIYXPSEGE DATA SEQUENCE VLLLSPHSTP ERAIAGFLEE GVKEVIVKRG NQGASYYSAN EQFHVESYPV DATA SEQUENCE EEVDPTGAGD CFGGAWIACR QLGFDAHRAL QYANACGALA VTRRGPXEGT DATA SEQUENCE SRLXEIETFI QRH 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.642 174.600 0.070 0.000 1.055 -1 S CA 0.000 58.244 58.200 0.073 0.000 1.107 -1 S CB 0.000 63.228 63.200 0.047 0.000 0.593 4 V N 4.539 124.481 119.914 0.048 0.000 2.427 4 V HA 0.573 4.693 4.120 -0.001 0.000 0.286 4 V C -0.655 175.464 176.094 0.040 0.000 1.034 4 V CA -0.324 62.040 62.300 0.107 0.000 0.893 4 V CB 0.836 32.649 31.823 -0.017 0.000 0.982 4 V HN 0.561 nan 8.190 nan 0.000 0.452 5 F N 2.119 122.177 119.950 0.179 0.000 2.577 5 F HA 0.730 5.256 4.527 -0.001 0.000 0.318 5 F C 0.393 176.091 175.800 -0.170 0.000 1.065 5 F CA -0.195 57.876 58.000 0.118 0.000 0.929 5 F CB 2.545 41.742 39.000 0.329 0.000 1.237 5 F HN 0.498 nan 8.300 nan 0.000 0.468 6 T N 2.356 116.925 114.554 0.025 0.000 2.804 6 T HA 0.781 5.130 4.350 -0.001 0.000 0.290 6 T C -1.806 172.818 174.700 -0.127 0.000 1.099 6 T CA -0.520 61.415 62.100 -0.274 0.000 1.011 6 T CB 1.416 70.297 68.868 0.023 0.000 1.291 6 T HN 0.611 nan 8.240 nan 0.000 0.523 7 I N -0.208 120.298 120.570 -0.107 0.000 2.908 7 I HA 0.667 4.836 4.170 -0.001 0.000 0.300 7 I C -0.383 175.753 176.117 0.032 0.000 1.385 7 I CA 0.223 61.563 61.300 0.067 0.000 1.004 7 I CB 1.721 39.859 38.000 0.230 0.000 1.309 7 I HN 1.065 nan 8.210 nan 0.000 0.449 8 G N 4.671 113.498 108.800 0.044 0.000 2.320 8 G HA2 0.068 4.028 3.960 -0.001 0.000 0.274 8 G HA3 0.068 4.028 3.960 -0.001 0.000 0.274 8 G C -1.466 173.468 174.900 0.057 0.000 1.324 8 G CA -0.317 44.798 45.100 0.025 0.000 0.957 8 G HN 0.827 nan 8.290 nan 0.000 0.481 9 E N 0.415 120.671 120.200 0.094 0.000 2.360 9 E HA 0.449 4.798 4.350 -0.001 0.000 0.269 9 E C -0.551 176.096 176.600 0.079 0.000 1.022 9 E CA 0.035 56.506 56.400 0.118 0.000 0.887 9 E CB 1.434 31.233 29.700 0.166 0.000 0.990 9 E HN 0.527 nan 8.360 nan 0.000 0.426 10 I N 3.968 124.578 120.570 0.066 0.000 2.465 10 I HA 0.403 4.572 4.170 -0.001 0.000 0.291 10 I C -0.233 175.911 176.117 0.045 0.000 1.014 10 I CA -0.983 60.350 61.300 0.054 0.000 1.093 10 I CB 1.301 39.330 38.000 0.049 0.000 1.267 10 I HN 0.585 nan 8.210 nan 0.000 0.431 11 L N 5.523 126.767 121.223 0.036 0.000 2.654 11 L HA 0.848 5.188 4.340 -0.001 0.000 0.257 11 L C -1.144 175.714 176.870 -0.020 0.000 1.093 11 L CA -0.991 53.860 54.840 0.018 0.000 0.903 11 L CB 1.708 43.782 42.059 0.026 0.000 1.520 11 L HN 0.302 nan 8.230 nan 0.000 0.402 12 V N -2.296 117.556 119.914 -0.103 0.000 2.667 12 V HA 0.695 4.815 4.120 -0.001 0.000 0.308 12 V C -0.611 175.362 176.094 -0.202 0.000 1.048 12 V CA -0.374 61.797 62.300 -0.214 0.000 0.928 12 V CB 1.591 33.084 31.823 -0.550 0.000 1.004 12 V HN 0.934 nan 8.190 nan 0.000 0.444 13 E N 2.949 123.082 120.200 -0.111 0.000 2.183 13 E HA 0.601 4.950 4.350 -0.001 0.000 0.271 13 E C -1.179 175.361 176.600 -0.099 0.000 0.919 13 E CA -0.810 55.567 56.400 -0.038 0.000 0.781 13 E CB 1.701 31.489 29.700 0.147 0.000 1.140 13 E HN 0.716 nan 8.360 nan 0.000 0.402 17 S N 0.111 115.568 115.700 -0.406 0.000 2.470 17 S HA 0.093 4.563 4.470 -0.001 0.000 0.225 17 S C 0.688 175.167 174.600 -0.202 0.000 1.006 17 S CA 1.089 59.158 58.200 -0.217 0.000 0.934 17 S CB -0.075 63.014 63.200 -0.186 0.000 0.778 17 S HN 0.576 nan 8.310 nan 0.000 0.517 18 K N 0.764 121.010 120.400 -0.257 0.000 2.375 18 K HA 0.431 4.751 4.320 -0.001 0.000 0.249 18 K C -0.922 175.549 176.600 -0.214 0.000 0.942 18 K CA -0.760 55.403 56.287 -0.206 0.000 0.806 18 K CB 1.505 33.894 32.500 -0.185 0.000 1.227 18 K HN -0.037 nan 8.250 nan 0.000 0.430 19 I N 1.666 122.132 120.570 -0.173 0.000 2.692 19 I HA 0.002 4.171 4.170 -0.001 0.000 0.284 19 I C 1.505 177.497 176.117 -0.208 0.000 1.159 19 I CA 1.129 62.333 61.300 -0.160 0.000 1.423 19 I CB 0.127 38.059 38.000 -0.114 0.000 1.380 19 I HN 1.060 nan 8.210 nan 0.000 0.580 20 G N 4.629 113.231 108.800 -0.329 0.000 2.184 20 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.264 20 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.264 20 G C 0.478 175.167 174.900 -0.351 0.000 0.975 20 G CA 0.300 45.142 45.100 -0.431 0.000 0.642 20 G HN 0.692 nan 8.290 nan 0.000 0.536 21 Q N 1.610 121.206 119.800 -0.339 0.000 2.289 21 Q HA 0.390 4.730 4.340 -0.001 0.000 0.273 21 Q C -1.701 174.086 176.000 -0.356 0.000 1.029 21 Q CA -1.158 54.450 55.803 -0.325 0.000 0.896 21 Q CB 1.028 29.516 28.738 -0.416 0.000 1.182 21 Q HN 0.388 nan 8.270 nan 0.000 0.385 22 P HA 0.074 nan 4.420 nan 0.000 0.278 22 P C -0.464 176.822 177.300 -0.024 0.000 1.266 22 P CA -0.237 62.765 63.100 -0.164 0.000 0.807 22 P CB 0.556 32.230 31.700 -0.044 0.000 1.094 23 F N 0.238 120.260 119.950 0.121 0.000 2.664 23 F HA 0.002 4.528 4.527 -0.001 0.000 0.296 23 F C 1.461 177.299 175.800 0.065 0.000 1.125 23 F CA 0.786 58.872 58.000 0.144 0.000 1.444 23 F CB -0.617 38.408 39.000 0.041 0.000 1.114 23 F HN 0.253 nan 8.300 nan 0.000 0.576 24 D N -1.107 119.423 120.400 0.217 0.000 2.491 24 D HA 0.078 4.717 4.640 -0.001 0.000 0.228 24 D C -0.016 176.339 176.300 0.092 0.000 1.183 24 D CA 0.122 54.195 54.000 0.122 0.000 0.827 24 D CB -0.229 40.624 40.800 0.089 0.000 0.989 24 D HN 0.102 nan 8.370 nan 0.000 0.494 25 Q N 0.464 120.333 119.800 0.115 0.000 2.345 25 Q HA 0.391 4.731 4.340 -0.001 0.000 0.275 25 Q C -2.783 173.293 176.000 0.126 0.000 1.063 25 Q CA -1.682 54.173 55.803 0.086 0.000 0.819 25 Q CB 2.018 30.787 28.738 0.052 0.000 1.356 25 Q HN 0.026 nan 8.270 nan 0.000 0.418 26 P HA 0.276 nan 4.420 nan 0.000 0.267 26 P C -0.433 176.945 177.300 0.131 0.000 1.209 26 P CA 0.210 63.387 63.100 0.129 0.000 0.763 26 P CB 0.607 32.357 31.700 0.082 0.000 0.816 27 G N 1.716 110.643 108.800 0.213 0.000 2.911 27 G HA2 0.661 4.620 3.960 -0.001 0.000 0.299 27 G HA3 0.661 4.620 3.960 -0.001 0.000 0.299 27 G C -1.443 173.528 174.900 0.117 0.000 1.283 27 G CA -0.716 44.439 45.100 0.092 0.000 0.805 27 G HN 0.403 nan 8.290 nan 0.000 0.548 28 I N -0.044 120.472 120.570 -0.090 0.000 2.404 28 I HA 0.506 4.675 4.170 -0.001 0.000 0.293 28 I C -1.204 174.769 176.117 -0.239 0.000 0.992 28 I CA -0.479 60.804 61.300 -0.028 0.000 1.149 28 I CB 1.887 39.861 38.000 -0.043 0.000 1.315 28 I HN 0.405 nan 8.210 nan 0.000 0.446 29 W N 3.839 125.182 121.300 0.071 0.000 2.864 29 W HA 0.451 5.111 4.660 -0.001 0.000 0.343 29 W C -0.609 175.941 176.519 0.052 0.000 1.109 29 W CA -0.434 56.963 57.345 0.086 0.000 1.192 29 W CB 1.208 30.754 29.460 0.144 0.000 1.426 29 W HN 0.304 nan 8.180 nan 0.000 0.529 30 N N 0.964 119.825 118.700 0.268 0.000 2.362 30 N HA 0.801 5.540 4.740 -0.001 0.000 0.298 30 N C -0.095 175.421 175.510 0.010 0.000 1.048 30 N CA -0.468 52.671 53.050 0.149 0.000 0.858 30 N CB 1.998 40.619 38.487 0.223 0.000 1.218 30 N HN 0.688 nan 8.380 nan 0.000 0.488 31 G N 1.098 109.716 108.800 -0.303 0.000 2.362 31 G HA2 0.041 4.000 3.960 -0.001 0.000 0.288 31 G HA3 0.041 4.000 3.960 -0.001 0.000 0.288 31 G C -3.018 171.640 174.900 -0.403 0.000 1.305 31 G CA -0.927 43.790 45.100 -0.638 0.000 0.910 31 G HN 0.448 nan 8.290 nan 0.000 0.518 32 P HA 0.626 nan 4.420 nan 0.000 0.276 32 P C -1.674 175.302 177.300 -0.541 0.000 1.244 32 P CA -0.157 62.622 63.100 -0.535 0.000 0.801 32 P CB 0.870 32.155 31.700 -0.692 0.000 1.006 33 Y N -0.099 120.121 120.300 -0.133 0.000 2.376 33 Y HA 0.365 4.914 4.550 -0.001 0.000 0.340 33 Y C -2.052 173.810 175.900 -0.064 0.000 0.965 33 Y CA -2.713 55.351 58.100 -0.060 0.000 1.078 33 Y CB 1.374 39.822 38.460 -0.019 0.000 1.193 33 Y HN 0.265 nan 8.280 nan 0.000 0.452 34 P HA 0.103 nan 4.420 nan 0.000 0.265 34 P C -0.311 177.036 177.300 0.079 0.000 1.193 34 P CA 0.411 63.551 63.100 0.067 0.000 0.765 34 P CB 0.947 32.688 31.700 0.068 0.000 0.823 35 S N 1.450 117.185 115.700 0.058 0.000 2.752 35 S HA 0.806 5.275 4.470 -0.001 0.000 0.284 35 S C -1.172 173.467 174.600 0.065 0.000 1.189 35 S CA 0.078 58.321 58.200 0.072 0.000 0.835 35 S CB 1.126 64.379 63.200 0.088 0.000 1.192 35 S HN 0.805 nan 8.310 nan 0.000 0.506 36 G N 0.437 109.279 108.800 0.070 0.000 3.367 36 G HA2 0.422 4.381 3.960 -0.001 0.000 0.686 36 G HA3 0.422 4.381 3.960 -0.001 0.000 0.686 36 G C 0.617 175.563 174.900 0.076 0.000 1.146 36 G CA 0.086 45.223 45.100 0.062 0.000 0.913 36 G HN 1.490 nan 8.290 nan 0.000 0.554 37 A N 3.823 126.684 122.820 0.069 0.000 1.896 37 A HA -0.046 4.274 4.320 -0.001 0.000 0.220 37 A C 0.740 178.404 177.584 0.133 0.000 1.206 37 A CA 2.984 55.075 52.037 0.091 0.000 0.647 37 A CB -1.161 17.877 19.000 0.063 0.000 0.828 37 A HN 0.613 nan 8.150 nan 0.000 0.455 38 P HA -0.084 nan 4.420 nan 0.000 0.216 38 P C 1.754 179.166 177.300 0.186 0.000 1.153 38 P CA 1.918 65.103 63.100 0.141 0.000 0.848 38 P CB -0.166 31.585 31.700 0.084 0.000 0.787 39 A N -0.656 122.239 122.820 0.125 0.000 1.902 39 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 39 A C 2.207 179.847 177.584 0.093 0.000 1.181 39 A CA 1.469 53.565 52.037 0.098 0.000 0.623 39 A CB -1.636 17.408 19.000 0.074 0.000 0.818 39 A HN 0.108 nan 8.150 nan 0.000 0.443 40 I N -1.837 118.798 120.570 0.107 0.000 2.252 40 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 40 I C 2.366 178.536 176.117 0.087 0.000 1.102 40 I CA 1.576 62.927 61.300 0.085 0.000 1.385 40 I CB -0.400 37.656 38.000 0.093 0.000 1.064 40 I HN 0.468 nan 8.210 nan 0.000 0.414 41 F N 1.565 121.509 119.950 -0.010 0.000 2.069 41 F HA -0.269 4.257 4.527 -0.001 0.000 0.298 41 F C 2.262 178.017 175.800 -0.076 0.000 1.113 41 F CA 1.693 59.663 58.000 -0.051 0.000 1.214 41 F CB -0.269 38.692 39.000 -0.065 0.000 0.978 41 F HN -0.093 nan 8.300 nan 0.000 0.474 42 I N 0.997 121.591 120.570 0.040 0.000 2.361 42 I HA -0.251 3.918 4.170 -0.001 0.000 0.251 42 I C 1.966 177.979 176.117 -0.175 0.000 1.133 42 I CA 1.749 62.980 61.300 -0.116 0.000 1.413 42 I CB -0.785 37.241 38.000 0.043 0.000 1.073 42 I HN 0.263 nan 8.210 nan 0.000 0.424 43 D N -0.590 119.751 120.400 -0.099 0.000 2.117 43 D HA -0.271 4.368 4.640 -0.001 0.000 0.197 43 D C 2.145 178.360 176.300 -0.143 0.000 0.987 43 D CA 1.105 55.051 54.000 -0.091 0.000 0.829 43 D CB -0.064 40.712 40.800 -0.040 0.000 0.961 43 D HN 0.243 nan 8.370 nan 0.000 0.460 44 Q N -0.097 119.592 119.800 -0.185 0.000 2.170 44 Q HA -0.073 4.266 4.340 -0.001 0.000 0.203 44 Q C 1.956 177.788 176.000 -0.280 0.000 0.976 44 Q CA 1.079 56.756 55.803 -0.211 0.000 0.858 44 Q CB -0.354 28.253 28.738 -0.218 0.000 0.907 44 Q HN 0.259 nan 8.270 nan 0.000 0.433 45 V N -0.526 119.151 119.914 -0.395 0.000 2.307 45 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 45 V C 2.293 178.233 176.094 -0.255 0.000 1.045 45 V CA 2.112 64.177 62.300 -0.392 0.000 1.024 45 V CB -1.012 30.517 31.823 -0.491 0.000 0.651 45 V HN 0.480 nan 8.190 nan 0.000 0.449 46 T N -0.389 114.040 114.554 -0.208 0.000 2.867 46 T HA -0.171 4.178 4.350 -0.001 0.000 0.268 46 T C 1.968 176.594 174.700 -0.123 0.000 1.057 46 T CA 1.275 63.285 62.100 -0.150 0.000 1.136 46 T CB -0.224 68.573 68.868 -0.119 0.000 0.874 46 T HN 0.420 nan 8.240 nan 0.000 0.466 47 R N 0.288 120.715 120.500 -0.123 0.000 2.237 47 R HA 0.106 4.445 4.340 -0.001 0.000 0.219 47 R C 1.757 178.000 176.300 -0.095 0.000 1.080 47 R CA 0.692 56.736 56.100 -0.095 0.000 0.995 47 R CB -0.210 30.038 30.300 -0.086 0.000 0.875 47 R HN 0.420 nan 8.270 nan 0.000 0.462 48 L N -0.328 120.818 121.223 -0.127 0.000 2.628 48 L HA 0.218 4.557 4.340 -0.001 0.000 0.229 48 L C 0.862 177.660 176.870 -0.119 0.000 1.137 48 L CA 0.126 54.891 54.840 -0.126 0.000 0.909 48 L CB 0.401 42.352 42.059 -0.181 0.000 1.137 48 L HN 0.350 nan 8.230 nan 0.000 0.470 49 G N 0.587 109.323 108.800 -0.106 0.000 2.137 49 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.237 49 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.237 49 G C -0.040 174.800 174.900 -0.101 0.000 1.002 49 G CA -0.010 45.037 45.100 -0.089 0.000 0.702 49 G HN 0.119 nan 8.290 nan 0.000 0.515 50 V N 2.168 122.004 119.914 -0.131 0.000 2.398 50 V HA 0.537 4.657 4.120 -0.001 0.000 0.286 50 V C -1.286 174.735 176.094 -0.123 0.000 1.026 50 V CA -1.717 60.505 62.300 -0.131 0.000 0.868 50 V CB 1.788 33.507 31.823 -0.174 0.000 0.982 50 V HN 0.242 nan 8.190 nan 0.000 0.443 51 P HA 0.233 nan 4.420 nan 0.000 0.268 51 P C -0.573 176.642 177.300 -0.141 0.000 1.204 51 P CA 0.148 63.190 63.100 -0.097 0.000 0.768 51 P CB 0.712 32.378 31.700 -0.057 0.000 0.842 52 C N 0.433 119.610 119.300 -0.204 0.000 3.306 52 C HA 0.967 5.426 4.460 -0.001 0.000 0.335 52 C C -0.124 174.566 174.990 -0.500 0.000 1.382 52 C CA -0.376 58.445 59.018 -0.328 0.000 1.254 52 C CB 1.577 29.171 27.740 -0.243 0.000 1.555 52 C HN 0.741 nan 8.230 nan 0.000 0.463 53 G N -0.452 107.832 108.800 -0.861 0.000 2.708 53 G HA2 0.833 4.792 3.960 -0.001 0.000 0.289 53 G HA3 0.833 4.792 3.960 -0.001 0.000 0.289 53 G C -2.057 172.631 174.900 -0.353 0.000 1.416 53 G CA -0.436 44.154 45.100 -0.849 0.000 0.829 53 G HN 1.556 nan 8.290 nan 0.000 0.480 54 I N -0.746 119.879 120.570 0.092 0.000 2.827 54 I HA 0.613 4.782 4.170 -0.001 0.000 0.298 54 I C -1.511 174.793 176.117 0.312 0.000 1.235 54 I CA -1.244 60.206 61.300 0.250 0.000 1.021 54 I CB 2.221 40.294 38.000 0.121 0.000 1.259 54 I HN 0.400 nan 8.210 nan 0.000 0.427 55 I N 6.222 126.965 120.570 0.287 0.000 2.382 55 I HA 0.522 4.692 4.170 -0.001 0.000 0.286 55 I C -0.271 175.922 176.117 0.127 0.000 1.002 55 I CA -0.076 61.350 61.300 0.210 0.000 1.135 55 I CB 1.659 39.788 38.000 0.215 0.000 1.288 55 I HN 0.570 nan 8.210 nan 0.000 0.448 56 S N 5.007 120.755 115.700 0.080 0.000 2.661 56 S HA 0.633 5.102 4.470 -0.001 0.000 0.268 56 S C -1.772 172.813 174.600 -0.026 0.000 1.162 56 S CA -0.427 57.791 58.200 0.031 0.000 0.817 56 S CB 1.722 64.953 63.200 0.051 0.000 1.141 56 S HN 0.615 nan 8.310 nan 0.000 0.477 57 C N 2.060 121.327 119.300 -0.056 0.000 2.547 57 C HA 0.910 5.369 4.460 -0.001 0.000 0.313 57 C C -0.119 174.850 174.990 -0.035 0.000 1.191 57 C CA -0.351 58.605 59.018 -0.102 0.000 1.474 57 C CB 0.497 28.097 27.740 -0.234 0.000 2.081 57 C HN 0.874 nan 8.230 nan 0.000 0.476 58 V N 0.917 120.819 119.914 -0.021 0.000 3.158 58 V HA 1.050 5.169 4.120 -0.001 0.000 0.311 58 V C 0.175 176.271 176.094 0.004 0.000 1.181 58 V CA -0.334 61.970 62.300 0.007 0.000 1.054 58 V CB 1.255 33.089 31.823 0.019 0.000 1.085 58 V HN 1.026 nan 8.190 nan 0.000 0.446 59 G N 0.067 108.876 108.800 0.016 0.000 2.522 59 G HA2 0.374 4.334 3.960 -0.001 0.000 0.304 59 G HA3 0.374 4.334 3.960 -0.001 0.000 0.304 59 G C -0.333 174.566 174.900 -0.002 0.000 1.210 59 G CA -0.482 44.622 45.100 0.007 0.000 0.960 59 G HN 1.036 nan 8.290 nan 0.000 0.497 60 N N 0.330 119.024 118.700 -0.010 0.000 3.245 60 N HA 0.234 4.973 4.740 -0.001 0.000 0.296 60 N C -0.926 174.563 175.510 -0.035 0.000 1.254 60 N CA -0.506 52.536 53.050 -0.014 0.000 1.190 60 N CB -0.132 38.351 38.487 -0.007 0.000 1.460 60 N HN 0.557 nan 8.380 nan 0.000 0.538 61 D N -2.312 118.060 120.400 -0.047 0.000 2.626 61 D HA 0.346 4.986 4.640 -0.001 0.000 0.278 61 D C 1.186 177.435 176.300 -0.086 0.000 1.211 61 D CA -0.898 53.046 54.000 -0.094 0.000 0.903 61 D CB 0.163 40.869 40.800 -0.157 0.000 1.408 61 D HN -0.015 nan 8.370 nan 0.000 0.454 62 G N -0.538 108.183 108.800 -0.133 0.000 2.450 62 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.220 62 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.220 62 G C 0.784 175.750 174.900 0.111 0.000 1.130 62 G CA 0.524 45.591 45.100 -0.054 0.000 0.760 62 G HN 0.354 nan 8.290 nan 0.000 0.557 63 F N 1.577 121.488 119.950 -0.066 0.000 2.259 63 F HA 0.103 4.629 4.527 -0.001 0.000 0.298 63 F C 2.746 178.505 175.800 -0.069 0.000 1.088 63 F CA 0.249 58.209 58.000 -0.065 0.000 1.358 63 F CB -1.053 37.915 39.000 -0.053 0.000 1.040 63 F HN 0.193 nan 8.300 nan 0.000 0.505 64 G N -0.327 108.544 108.800 0.119 0.000 2.403 64 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.216 64 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.216 64 G C 1.357 176.224 174.900 -0.056 0.000 1.154 64 G CA 0.684 45.803 45.100 0.031 0.000 0.784 64 G HN 0.210 nan 8.290 nan 0.000 0.538 65 D N 0.374 120.698 120.400 -0.128 0.000 2.144 65 D HA -0.060 4.580 4.640 -0.001 0.000 0.200 65 D C 2.286 178.296 176.300 -0.482 0.000 0.978 65 D CA 0.213 53.966 54.000 -0.412 0.000 0.833 65 D CB -0.030 40.515 40.800 -0.425 0.000 0.961 65 D HN 0.349 nan 8.370 nan 0.000 0.470 66 I N 0.931 121.400 120.570 -0.168 0.000 2.286 66 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 66 I C 1.810 177.912 176.117 -0.024 0.000 1.115 66 I CA 0.982 62.245 61.300 -0.062 0.000 1.392 66 I CB 0.135 38.142 38.000 0.011 0.000 1.065 66 I HN -0.084 nan 8.210 nan 0.000 0.418 67 N N 0.920 119.605 118.700 -0.025 0.000 2.109 67 N HA -0.130 4.610 4.740 -0.001 0.000 0.188 67 N C 1.938 177.463 175.510 0.024 0.000 1.034 67 N CA 1.629 54.686 53.050 0.011 0.000 0.846 67 N CB -0.241 38.256 38.487 0.017 0.000 1.010 67 N HN 0.362 nan 8.380 nan 0.000 0.425 68 I N 1.040 121.608 120.570 -0.003 0.000 2.163 68 I HA -0.302 3.868 4.170 -0.001 0.000 0.243 68 I C 2.076 178.291 176.117 0.163 0.000 1.085 68 I CA 1.367 62.702 61.300 0.058 0.000 1.347 68 I CB -0.468 37.561 38.000 0.048 0.000 1.044 68 I HN 0.281 nan 8.210 nan 0.000 0.408 69 H N -0.439 118.650 119.070 0.032 0.000 2.357 69 H HA -0.182 4.373 4.556 -0.001 0.000 0.301 69 H C 2.428 177.770 175.328 0.022 0.000 1.082 69 H CA 1.033 57.097 56.048 0.026 0.000 1.342 69 H CB 0.006 29.785 29.762 0.029 0.000 1.389 69 H HN 0.149 nan 8.280 nan 0.000 0.511 70 R N 1.617 122.207 120.500 0.150 0.000 2.080 70 R HA -0.114 4.225 4.340 -0.001 0.000 0.236 70 R C 2.189 178.524 176.300 0.059 0.000 1.137 70 R CA 1.287 57.439 56.100 0.088 0.000 0.943 70 R CB -0.732 29.610 30.300 0.070 0.000 0.846 70 R HN 0.269 nan 8.270 nan 0.000 0.431 71 L N -0.046 121.210 121.223 0.055 0.000 2.017 71 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 71 L C 2.623 179.508 176.870 0.025 0.000 1.073 71 L CA 1.420 56.278 54.840 0.031 0.000 0.745 71 L CB -0.750 41.328 42.059 0.032 0.000 0.894 71 L HN 0.397 nan 8.230 nan 0.000 0.432 72 A N 0.166 123.015 122.820 0.049 0.000 1.883 72 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 72 A C 2.504 180.097 177.584 0.015 0.000 1.186 72 A CA 1.891 53.950 52.037 0.035 0.000 0.624 72 A CB -0.831 18.203 19.000 0.057 0.000 0.822 72 A HN 0.408 nan 8.150 nan 0.000 0.444 73 A N -0.557 122.276 122.820 0.022 0.000 2.019 73 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 73 A C 1.487 179.070 177.584 -0.002 0.000 1.164 73 A CA 1.782 53.823 52.037 0.006 0.000 0.644 73 A CB -0.438 18.571 19.000 0.014 0.000 0.805 73 A HN 0.433 nan 8.150 nan 0.000 0.449 74 D N -1.598 118.800 120.400 -0.002 0.000 2.340 74 D HA 0.276 4.915 4.640 -0.001 0.000 0.220 74 D C 1.364 177.645 176.300 -0.032 0.000 1.039 74 D CA 1.154 55.144 54.000 -0.018 0.000 0.866 74 D CB 0.249 41.036 40.800 -0.021 0.000 0.913 74 D HN 0.574 nan 8.370 nan 0.000 0.523 75 G N -0.247 108.536 108.800 -0.028 0.000 2.179 75 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.220 75 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.220 75 G C 0.359 175.228 174.900 -0.052 0.000 0.990 75 G CA 0.061 45.139 45.100 -0.038 0.000 0.646 75 G HN 0.246 nan 8.290 nan 0.000 0.517 76 V N 1.536 121.420 119.914 -0.050 0.000 2.715 76 V HA 0.387 4.506 4.120 -0.001 0.000 0.299 76 V C 0.673 176.735 176.094 -0.054 0.000 1.054 76 V CA 0.032 62.289 62.300 -0.070 0.000 1.077 76 V CB 1.614 33.404 31.823 -0.055 0.000 0.972 76 V HN 0.371 nan 8.190 nan 0.000 0.484 77 D N 3.890 124.235 120.400 -0.092 0.000 2.344 77 D HA 0.151 4.790 4.640 -0.001 0.000 0.253 77 D C 0.500 176.805 176.300 0.008 0.000 1.255 77 D CA -0.418 53.556 54.000 -0.044 0.000 0.894 77 D CB 0.790 41.541 40.800 -0.082 0.000 1.067 77 D HN 0.440 nan 8.370 nan 0.000 0.492 78 I N 1.015 121.613 120.570 0.046 0.000 3.904 78 I HA 0.270 4.439 4.170 -0.001 0.000 0.333 78 I C 1.598 177.775 176.117 0.100 0.000 1.361 78 I CA -0.304 61.041 61.300 0.075 0.000 1.116 78 I CB -0.149 37.892 38.000 0.068 0.000 1.028 78 I HN 0.145 nan 8.210 nan 0.000 0.398 79 R N 1.496 122.065 120.500 0.114 0.000 2.159 79 R HA 0.000 4.339 4.340 -0.001 0.000 0.237 79 R C 2.123 178.502 176.300 0.132 0.000 1.131 79 R CA 1.264 57.434 56.100 0.116 0.000 0.982 79 R CB -0.483 29.891 30.300 0.123 0.000 0.868 79 R HN 0.613 nan 8.270 nan 0.000 0.453 80 G N 0.602 109.511 108.800 0.181 0.000 2.744 80 G HA2 0.010 3.969 3.960 -0.001 0.000 0.211 80 G HA3 0.010 3.969 3.960 -0.001 0.000 0.211 80 G C 0.571 175.552 174.900 0.135 0.000 1.143 80 G CA -0.177 45.033 45.100 0.183 0.000 0.788 80 G HN 0.115 nan 8.290 nan 0.000 0.534 81 I N 2.170 122.806 120.570 0.110 0.000 2.308 81 I HA 0.144 4.314 4.170 -0.001 0.000 0.293 81 I C -0.024 176.128 176.117 0.059 0.000 1.078 81 I CA -0.191 61.154 61.300 0.075 0.000 1.292 81 I CB 1.130 39.171 38.000 0.067 0.000 1.423 81 I HN -0.123 nan 8.210 nan 0.000 0.493 82 S N 5.196 120.918 115.700 0.037 0.000 2.562 82 S HA 0.390 4.860 4.470 -0.001 0.000 0.275 82 S C -0.041 174.563 174.600 0.008 0.000 1.281 82 S CA -0.603 57.620 58.200 0.040 0.000 1.045 82 S CB 1.697 64.938 63.200 0.069 0.000 0.962 82 S HN 0.314 nan 8.310 nan 0.000 0.503 83 V N 4.378 124.308 119.914 0.027 0.000 2.370 83 V HA 0.337 4.456 4.120 -0.001 0.000 0.283 83 V C -0.827 175.278 176.094 0.018 0.000 1.023 83 V CA -0.676 61.634 62.300 0.016 0.000 0.857 83 V CB 1.062 32.899 31.823 0.023 0.000 0.985 83 V HN 0.572 nan 8.190 nan 0.000 0.443 84 L N 8.708 129.934 121.223 0.005 0.000 2.264 84 L HA 0.433 4.773 4.340 -0.001 0.000 0.287 84 L C -1.524 175.352 176.870 0.011 0.000 1.039 84 L CA -1.683 53.165 54.840 0.013 0.000 0.829 84 L CB 1.172 43.230 42.059 0.000 0.000 1.211 84 L HN 0.357 nan 8.230 nan 0.000 0.427 85 P HA -0.130 nan 4.420 nan 0.000 0.216 85 P C 1.272 178.575 177.300 0.005 0.000 1.150 85 P CA 1.395 64.499 63.100 0.008 0.000 0.843 85 P CB 0.238 31.945 31.700 0.010 0.000 0.787 86 L N -2.104 119.125 121.223 0.010 0.000 2.592 86 L HA 0.116 4.455 4.340 -0.001 0.000 0.227 86 L C 0.686 177.562 176.870 0.010 0.000 1.127 86 L CA 0.265 55.111 54.840 0.009 0.000 0.884 86 L CB -0.335 41.732 42.059 0.014 0.000 1.065 86 L HN -0.057 nan 8.230 nan 0.000 0.457 87 E N 0.829 121.035 120.200 0.010 0.000 2.227 87 E HA 0.594 4.943 4.350 -0.001 0.000 0.268 87 E C -0.602 176.005 176.600 0.011 0.000 0.907 87 E CA -0.468 55.941 56.400 0.014 0.000 0.786 87 E CB 2.422 32.131 29.700 0.016 0.000 1.191 87 E HN -0.002 nan 8.360 nan 0.000 0.411 88 A N 1.787 124.619 122.820 0.019 0.000 2.310 88 A HA 0.451 4.771 4.320 -0.001 0.000 0.299 88 A C 0.190 177.806 177.584 0.053 0.000 1.147 88 A CA -0.415 51.638 52.037 0.026 0.000 0.818 88 A CB 0.268 19.288 19.000 0.033 0.000 1.096 88 A HN 0.476 nan 8.150 nan 0.000 0.495 89 T N 1.847 116.447 114.554 0.076 0.000 2.932 89 T HA 0.378 4.727 4.350 -0.001 0.000 0.312 89 T C 1.080 175.851 174.700 0.118 0.000 1.071 89 T CA 0.784 62.944 62.100 0.100 0.000 1.128 89 T CB 0.621 69.577 68.868 0.147 0.000 0.984 89 T HN 0.968 nan 8.240 nan 0.000 0.549 90 G N 1.563 110.410 108.800 0.078 0.000 2.594 90 G HA2 0.460 4.419 3.960 -0.001 0.000 0.243 90 G HA3 0.460 4.419 3.960 -0.001 0.000 0.243 90 G C -0.092 174.842 174.900 0.056 0.000 1.229 90 G CA -0.407 44.731 45.100 0.063 0.000 0.843 90 G HN 0.928 nan 8.290 nan 0.000 0.578 91 S N -1.060 114.673 115.700 0.056 0.000 2.638 91 S HA 0.846 5.315 4.470 -0.001 0.000 0.274 91 S C -0.717 173.921 174.600 0.062 0.000 1.157 91 S CA -0.277 57.912 58.200 -0.019 0.000 0.826 91 S CB 2.052 65.212 63.200 -0.066 0.000 1.139 91 S HN 2.084 nan 8.310 nan 0.000 0.474 92 A N 0.904 123.704 122.820 -0.034 0.000 2.456 92 A HA 0.699 5.018 4.320 -0.001 0.000 0.288 92 A C -1.523 176.025 177.584 -0.060 0.000 1.042 92 A CA -0.635 51.461 52.037 0.098 0.000 0.738 92 A CB 0.486 19.688 19.000 0.337 0.000 1.266 92 A HN 0.660 nan 8.150 nan 0.000 0.407 93 F N 1.572 121.497 119.950 -0.043 0.000 2.404 93 F HA 0.615 5.141 4.527 -0.001 0.000 0.339 93 F C 0.471 176.410 175.800 0.232 0.000 1.105 93 F CA -0.340 57.682 58.000 0.037 0.000 1.087 93 F CB 2.076 40.944 39.000 -0.221 0.000 1.143 93 F HN 0.447 nan 8.300 nan 0.000 0.491 94 V N 2.719 122.910 119.914 0.463 0.000 2.876 94 V HA 0.771 4.890 4.120 -0.001 0.000 0.312 94 V C -0.956 175.164 176.094 0.043 0.000 1.085 94 V CA -0.099 62.215 62.300 0.023 0.000 0.945 94 V CB 2.358 33.931 31.823 -0.418 0.000 1.017 94 V HN 0.825 nan 8.190 nan 0.000 0.428 95 T N 4.662 119.022 114.554 -0.324 0.000 2.903 95 T HA 0.712 5.061 4.350 -0.001 0.000 0.299 95 T C -1.485 172.950 174.700 -0.441 0.000 1.093 95 T CA -0.197 61.685 62.100 -0.363 0.000 1.002 95 T CB 1.390 69.886 68.868 -0.620 0.000 1.127 95 T HN 0.600 nan 8.240 nan 0.000 0.488 96 Y N 1.570 121.689 120.300 -0.303 0.000 2.596 96 Y HA 0.653 5.202 4.550 -0.001 0.000 0.326 96 Y C 1.042 176.787 175.900 -0.259 0.000 1.167 96 Y CA -0.665 57.308 58.100 -0.212 0.000 1.246 96 Y CB 1.470 39.841 38.460 -0.149 0.000 1.347 96 Y HN 0.659 nan 8.280 nan 0.000 0.515 97 H N -0.660 118.461 119.070 0.084 0.000 4.005 97 H HA 0.354 4.909 4.556 -0.001 0.000 0.376 97 H C -0.591 174.759 175.328 0.037 0.000 1.632 97 H CA -0.628 55.432 56.048 0.020 0.000 1.103 97 H CB 0.872 30.628 29.762 -0.010 0.000 1.413 97 H HN 0.708 nan 8.280 nan 0.000 0.736 103 D N 0.037 120.234 120.400 -0.338 0.000 2.481 103 D HA 0.651 5.291 4.640 -0.001 0.000 0.244 103 D C -1.193 175.004 176.300 -0.172 0.000 1.057 103 D CA -0.132 53.828 54.000 -0.066 0.000 0.848 103 D CB 1.583 42.422 40.800 0.066 0.000 1.388 103 D HN -0.200 nan 8.370 nan 0.000 0.475 104 F N 0.844 120.838 119.950 0.074 0.000 2.629 104 F HA 0.588 5.115 4.527 -0.001 0.000 0.316 104 F C -0.329 175.176 175.800 -0.492 0.000 1.081 104 F CA -1.011 56.851 58.000 -0.230 0.000 0.954 104 F CB 1.651 40.056 39.000 -0.992 0.000 1.337 104 F HN 0.016 nan 8.300 nan 0.000 0.474 105 I N 2.331 122.638 120.570 -0.438 0.000 2.468 105 I HA 0.297 4.466 4.170 -0.001 0.000 0.284 105 I C -1.440 174.534 176.117 -0.238 0.000 1.038 105 I CA -0.380 60.649 61.300 -0.452 0.000 1.083 105 I CB 1.250 38.827 38.000 -0.704 0.000 1.223 105 I HN 0.329 nan 8.210 nan 0.000 0.443 106 F N 4.255 124.206 119.950 0.003 0.000 2.422 106 F HA 0.380 4.906 4.527 -0.001 0.000 0.333 106 F C 0.523 176.299 175.800 -0.040 0.000 1.095 106 F CA -0.834 57.157 58.000 -0.015 0.000 1.038 106 F CB 1.152 40.100 39.000 -0.087 0.000 1.156 106 F HN 0.358 nan 8.300 nan 0.000 0.483 107 N N 3.558 122.378 118.700 0.199 0.000 2.762 107 N HA 0.452 5.191 4.740 -0.001 0.000 0.252 107 N C -0.495 175.030 175.510 0.025 0.000 1.269 107 N CA 0.053 53.153 53.050 0.083 0.000 0.799 107 N CB 0.197 38.738 38.487 0.091 0.000 1.173 107 N HN 0.612 nan 8.380 nan 0.000 0.516 108 I N 0.576 121.093 120.570 -0.088 0.000 3.746 108 I HA 0.133 4.302 4.170 -0.001 0.000 0.262 108 I C 1.914 177.851 176.117 -0.300 0.000 1.153 108 I CA -0.275 60.897 61.300 -0.212 0.000 1.395 108 I CB 0.075 37.831 38.000 -0.405 0.000 1.589 108 I HN 0.233 nan 8.210 nan 0.000 0.441 109 K N 1.529 121.658 120.400 -0.451 0.000 2.034 109 K HA -0.180 4.139 4.320 -0.001 0.000 0.214 109 K C 0.860 177.434 176.600 -0.044 0.000 1.051 109 K CA 2.148 58.231 56.287 -0.340 0.000 0.931 109 K CB -0.239 32.113 32.500 -0.247 0.000 0.715 109 K HN 0.348 nan 8.250 nan 0.000 0.446 110 N N -0.400 118.280 118.700 -0.034 0.000 2.276 110 N HA 0.116 4.855 4.740 -0.001 0.000 0.212 110 N C -0.543 174.982 175.510 0.026 0.000 1.127 110 N CA -0.490 52.571 53.050 0.018 0.000 0.834 110 N CB 0.996 39.490 38.487 0.012 0.000 1.014 110 N HN 0.122 nan 8.380 nan 0.000 0.491 111 A N 0.079 122.912 122.820 0.021 0.000 2.312 111 A HA 0.808 5.127 4.320 -0.001 0.000 0.310 111 A C 1.298 178.909 177.584 0.046 0.000 1.139 111 A CA -0.354 51.703 52.037 0.033 0.000 0.886 111 A CB 0.259 19.277 19.000 0.031 0.000 1.350 111 A HN 0.122 nan 8.150 nan 0.000 0.479 112 A N -0.436 122.407 122.820 0.038 0.000 1.884 112 A HA -0.273 4.047 4.320 -0.001 0.000 0.219 112 A C 2.195 179.793 177.584 0.023 0.000 1.197 112 A CA 2.756 54.806 52.037 0.021 0.000 0.637 112 A CB -1.958 17.050 19.000 0.013 0.000 0.827 112 A HN 1.735 nan 8.150 nan 0.000 0.450 113 C N -1.433 117.898 119.300 0.051 0.000 2.409 113 C HA 0.187 4.646 4.460 -0.001 0.000 0.288 113 C C 2.382 177.485 174.990 0.188 0.000 1.395 113 C CA 0.078 59.149 59.018 0.089 0.000 1.792 113 C CB -1.960 25.847 27.740 0.113 0.000 1.847 113 C HN 0.622 nan 8.230 nan 0.000 0.534 114 G N 0.111 109.034 108.800 0.205 0.000 2.985 114 G HA2 0.098 4.057 3.960 -0.001 0.000 0.209 114 G HA3 0.098 4.057 3.960 -0.001 0.000 0.209 114 G C 1.485 176.507 174.900 0.203 0.000 1.165 114 G CA 0.017 45.325 45.100 0.347 0.000 0.776 114 G HN 0.552 nan 8.290 nan 0.000 0.541 115 K N -0.031 120.419 120.400 0.083 0.000 2.358 115 K HA 0.205 4.524 4.320 -0.001 0.000 0.197 115 K C 0.435 177.010 176.600 -0.040 0.000 1.025 115 K CA -0.694 55.610 56.287 0.029 0.000 1.104 115 K CB 0.350 32.852 32.500 0.003 0.000 0.855 115 K HN 0.283 nan 8.250 nan 0.000 0.531 116 L N 2.645 123.824 121.223 -0.073 0.000 2.559 116 L HA -0.014 4.325 4.340 -0.001 0.000 0.274 116 L C 0.217 177.101 176.870 0.023 0.000 1.205 116 L CA 0.561 55.347 54.840 -0.090 0.000 0.907 116 L CB 0.098 42.107 42.059 -0.083 0.000 1.153 116 L HN 0.281 nan 8.230 nan 0.000 0.490 117 S N 3.255 119.065 115.700 0.184 0.000 2.705 117 S HA 0.765 5.234 4.470 -0.001 0.000 0.280 117 S C 0.798 175.382 174.600 -0.027 0.000 1.174 117 S CA -0.359 57.837 58.200 -0.006 0.000 0.823 117 S CB 0.894 63.985 63.200 -0.181 0.000 1.162 117 S HN 0.850 nan 8.310 nan 0.000 0.487 118 A N 0.550 123.302 122.820 -0.112 0.000 1.986 118 A HA -0.140 4.180 4.320 -0.001 0.000 0.220 118 A C 2.065 179.575 177.584 -0.123 0.000 1.171 118 A CA 1.985 53.952 52.037 -0.116 0.000 0.640 118 A CB -1.266 17.657 19.000 -0.128 0.000 0.811 118 A HN 0.832 nan 8.150 nan 0.000 0.451 119 Q N -1.390 118.297 119.800 -0.189 0.000 2.226 119 Q HA -0.190 4.149 4.340 -0.001 0.000 0.204 119 Q C 1.254 177.064 176.000 -0.316 0.000 0.975 119 Q CA 1.601 57.239 55.803 -0.275 0.000 0.866 119 Q CB -0.264 28.244 28.738 -0.382 0.000 0.915 119 Q HN 0.937 nan 8.270 nan 0.000 0.440 120 H N -1.043 117.985 119.070 -0.069 0.000 2.539 120 H HA 0.146 4.701 4.556 -0.001 0.000 0.267 120 H C -0.379 174.927 175.328 -0.037 0.000 0.982 120 H CA -0.219 55.802 56.048 -0.044 0.000 1.146 120 H CB 0.607 30.347 29.762 -0.036 0.000 1.382 120 H HN -0.096 nan 8.280 nan 0.000 0.577 121 V N 1.866 121.789 119.914 0.014 0.000 2.333 121 V HA 0.040 4.159 4.120 -0.001 0.000 0.274 121 V C -0.178 175.882 176.094 -0.057 0.000 1.028 121 V CA -0.782 61.505 62.300 -0.023 0.000 0.851 121 V CB 1.129 32.915 31.823 -0.062 0.000 1.000 121 V HN 0.266 nan 8.190 nan 0.000 0.456 122 D N 3.674 124.043 120.400 -0.051 0.000 2.396 122 D HA 0.119 4.758 4.640 -0.001 0.000 0.225 122 D C 1.130 177.374 176.300 -0.093 0.000 1.121 122 D CA -0.171 53.794 54.000 -0.058 0.000 0.853 122 D CB 1.329 42.114 40.800 -0.026 0.000 1.043 122 D HN 0.684 nan 8.370 nan 0.000 0.500 123 E N 3.194 123.338 120.200 -0.093 0.000 2.187 123 E HA -0.292 4.058 4.350 -0.001 0.000 0.199 123 E C 1.242 177.787 176.600 -0.092 0.000 1.004 123 E CA 0.887 57.224 56.400 -0.105 0.000 0.813 123 E CB 0.207 29.859 29.700 -0.081 0.000 0.736 123 E HN 0.461 nan 8.360 nan 0.000 0.468 124 N N 0.215 118.877 118.700 -0.063 0.000 2.244 124 N HA -0.119 4.620 4.740 -0.001 0.000 0.183 124 N C 1.651 177.139 175.510 -0.037 0.000 1.016 124 N CA 0.687 53.714 53.050 -0.039 0.000 0.866 124 N CB 0.045 38.521 38.487 -0.018 0.000 0.980 124 N HN 0.222 nan 8.380 nan 0.000 0.430 125 I N 1.124 121.656 120.570 -0.063 0.000 2.493 125 I HA -0.133 4.036 4.170 -0.001 0.000 0.254 125 I C 1.698 177.684 176.117 -0.219 0.000 1.160 125 I CA 0.785 62.047 61.300 -0.063 0.000 1.445 125 I CB -0.626 37.337 38.000 -0.062 0.000 1.086 125 I HN 0.136 nan 8.210 nan 0.000 0.433 126 L N 0.519 121.574 121.223 -0.279 0.000 2.628 126 L HA 0.021 4.361 4.340 -0.001 0.000 0.229 126 L C 2.218 179.024 176.870 -0.108 0.000 1.137 126 L CA -0.042 54.601 54.840 -0.329 0.000 0.909 126 L CB -0.322 41.522 42.059 -0.358 0.000 1.137 126 L HN 0.235 nan 8.230 nan 0.000 0.470 127 K N -0.336 120.035 120.400 -0.048 0.000 2.113 127 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 127 K C 0.380 177.002 176.600 0.037 0.000 1.047 127 K CA 1.683 57.968 56.287 -0.005 0.000 0.928 127 K CB -0.112 32.392 32.500 0.007 0.000 0.716 127 K HN 0.242 nan 8.250 nan 0.000 0.446 128 D N 0.563 121.015 120.400 0.086 0.000 2.463 128 D HA 0.051 4.690 4.640 -0.001 0.000 0.224 128 D C -0.534 175.875 176.300 0.181 0.000 1.174 128 D CA -0.206 53.865 54.000 0.118 0.000 0.829 128 D CB 0.196 41.069 40.800 0.121 0.000 0.993 128 D HN 0.206 nan 8.370 nan 0.000 0.497 129 C N 2.237 121.652 119.300 0.192 0.000 2.482 129 C HA 0.247 4.706 4.460 -0.001 0.000 0.378 129 C C 2.103 177.227 174.990 0.223 0.000 1.284 129 C CA -0.039 59.159 59.018 0.300 0.000 1.826 129 C CB -0.534 27.391 27.740 0.308 0.000 2.473 129 C HN 0.422 nan 8.230 nan 0.000 0.562 130 T N 1.269 115.969 114.554 0.244 0.000 3.037 130 T HA 0.184 4.534 4.350 -0.001 0.000 0.251 130 T C 0.299 175.158 174.700 0.265 0.000 1.079 130 T CA 0.515 62.736 62.100 0.201 0.000 1.067 130 T CB -0.275 68.693 68.868 0.166 0.000 0.948 130 T HN 0.879 nan 8.240 nan 0.000 0.496 131 H N -0.764 118.446 119.070 0.232 0.000 2.966 131 H HA 0.530 5.085 4.556 -0.001 0.000 0.347 131 H C -2.245 173.306 175.328 0.371 0.000 1.048 131 H CA -1.175 55.029 56.048 0.259 0.000 1.295 131 H CB 1.502 31.390 29.762 0.211 0.000 1.744 131 H HN 0.161 nan 8.280 nan 0.000 0.513 132 F N 5.544 125.720 119.950 0.377 0.000 2.493 132 F HA 0.298 4.825 4.527 -0.001 0.000 0.329 132 F C -1.200 174.822 175.800 0.370 0.000 1.126 132 F CA -0.452 57.755 58.000 0.346 0.000 0.937 132 F CB 1.012 40.110 39.000 0.163 0.000 1.146 132 F HN 0.595 nan 8.300 nan 0.000 0.442 133 H N 7.042 126.007 119.070 -0.174 0.000 2.457 133 H HA 0.586 5.142 4.556 -0.001 0.000 0.335 133 H C -0.993 174.124 175.328 -0.352 0.000 1.115 133 H CA -0.330 55.614 56.048 -0.174 0.000 1.219 133 H CB 1.562 31.114 29.762 -0.351 0.000 1.471 133 H HN 0.711 nan 8.280 nan 0.000 0.491 137 S N 1.244 116.973 115.700 0.048 0.000 2.440 137 S HA -0.035 4.434 4.470 -0.001 0.000 0.238 137 S C 2.106 176.775 174.600 0.115 0.000 1.010 137 S CA 1.992 60.220 58.200 0.047 0.000 0.972 137 S CB -0.225 62.977 63.200 0.004 0.000 0.774 137 S HN 0.224 nan 8.310 nan 0.000 0.501 138 S N 1.373 117.103 115.700 0.050 0.000 2.489 138 S HA 0.256 4.725 4.470 -0.001 0.000 0.228 138 S C 0.668 175.086 174.600 -0.303 0.000 0.995 138 S CA 0.272 58.442 58.200 -0.049 0.000 0.934 138 S CB -0.391 62.764 63.200 -0.075 0.000 0.771 138 S HN 0.503 nan 8.310 nan 0.000 0.522 139 L N 2.988 124.126 121.223 -0.142 0.000 2.387 139 L HA 0.229 4.569 4.340 -0.001 0.000 0.267 139 L C 0.102 176.923 176.870 -0.082 0.000 1.197 139 L CA -0.217 54.512 54.840 -0.185 0.000 1.070 139 L CB -0.467 41.550 42.059 -0.071 0.000 1.349 139 L HN 0.377 nan 8.230 nan 0.000 0.422 140 F N -0.763 119.175 119.950 -0.021 0.000 2.746 140 F HA 0.414 4.940 4.527 -0.001 0.000 0.320 140 F C 0.539 176.338 175.800 -0.001 0.000 1.097 140 F CA -0.756 57.232 58.000 -0.020 0.000 1.195 140 F CB -0.026 38.948 39.000 -0.045 0.000 1.056 140 F HN 0.191 nan 8.300 nan 0.000 0.562 141 S N -0.899 114.784 115.700 -0.030 0.000 2.552 141 S HA 0.313 4.782 4.470 -0.001 0.000 0.272 141 S C 0.076 174.663 174.600 -0.023 0.000 1.150 141 S CA -0.624 57.612 58.200 0.060 0.000 0.849 141 S CB 0.511 63.810 63.200 0.164 0.000 1.113 141 S HN 0.115 nan 8.310 nan 0.000 0.458 142 F N 2.514 122.391 119.950 -0.123 0.000 2.087 142 F HA -0.021 4.505 4.527 -0.001 0.000 0.299 142 F C 1.229 176.944 175.800 -0.143 0.000 1.100 142 F CA 1.910 59.808 58.000 -0.170 0.000 1.226 142 F CB -1.007 37.850 39.000 -0.238 0.000 0.983 142 F HN 0.852 nan 8.300 nan 0.000 0.479 146 D N 1.458 121.599 120.400 -0.431 0.000 2.144 146 D HA -0.044 4.595 4.640 -0.001 0.000 0.199 146 D C 2.043 178.183 176.300 -0.268 0.000 0.984 146 D CA 1.735 55.493 54.000 -0.404 0.000 0.834 146 D CB 0.056 40.534 40.800 -0.536 0.000 0.955 146 D HN 0.536 nan 8.370 nan 0.000 0.465 147 A N 0.612 123.303 122.820 -0.214 0.000 1.873 147 A HA -0.116 4.203 4.320 -0.001 0.000 0.215 147 A C 2.553 180.072 177.584 -0.109 0.000 1.186 147 A CA 1.089 53.049 52.037 -0.128 0.000 0.616 147 A CB -0.762 18.192 19.000 -0.077 0.000 0.823 147 A HN 0.127 nan 8.150 nan 0.000 0.442 148 V N 0.273 120.122 119.914 -0.108 0.000 2.343 148 V HA -0.291 3.828 4.120 -0.001 0.000 0.247 148 V C 2.472 178.524 176.094 -0.071 0.000 1.051 148 V CA 2.420 64.697 62.300 -0.038 0.000 1.036 148 V CB -0.692 31.099 31.823 -0.053 0.000 0.654 148 V HN 0.543 nan 8.190 nan 0.000 0.451 149 K N -0.056 120.222 120.400 -0.202 0.000 2.057 149 K HA -0.218 4.101 4.320 -0.001 0.000 0.207 149 K C 2.288 178.809 176.600 -0.132 0.000 1.049 149 K CA 1.584 57.707 56.287 -0.274 0.000 0.931 149 K CB -0.197 31.927 32.500 -0.628 0.000 0.714 149 K HN 0.383 nan 8.250 nan 0.000 0.440 150 K N 0.880 121.181 120.400 -0.166 0.000 2.025 150 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 150 K C 2.152 178.638 176.600 -0.191 0.000 1.049 150 K CA 1.250 57.448 56.287 -0.148 0.000 0.933 150 K CB -0.106 32.309 32.500 -0.143 0.000 0.714 150 K HN 0.103 nan 8.250 nan 0.000 0.438 151 A N 0.814 123.478 122.820 -0.259 0.000 1.858 151 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 151 A C 2.274 179.467 177.584 -0.651 0.000 1.190 151 A CA 1.775 53.504 52.037 -0.513 0.000 0.617 151 A CB -0.808 17.817 19.000 -0.626 0.000 0.827 151 A HN 0.182 nan 8.150 nan 0.000 0.443 152 V N 0.787 120.441 119.914 -0.433 0.000 2.287 152 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 152 V C 3.025 179.021 176.094 -0.163 0.000 1.053 152 V CA 2.615 64.760 62.300 -0.257 0.000 1.027 152 V CB -1.578 30.250 31.823 0.007 0.000 0.646 152 V HN 0.849 nan 8.190 nan 0.000 0.447 153 T N -1.339 113.172 114.554 -0.073 0.000 2.788 153 T HA -0.144 4.206 4.350 -0.001 0.000 0.268 153 T C 1.823 176.466 174.700 -0.096 0.000 1.044 153 T CA 1.685 63.756 62.100 -0.047 0.000 1.139 153 T CB -0.497 68.379 68.868 0.013 0.000 0.867 153 T HN 0.382 nan 8.240 nan 0.000 0.454 154 I N 0.939 121.421 120.570 -0.147 0.000 2.113 154 I HA -0.152 4.017 4.170 -0.001 0.000 0.238 154 I C 2.749 178.785 176.117 -0.136 0.000 1.070 154 I CA 1.139 62.353 61.300 -0.144 0.000 1.332 154 I CB -0.494 37.393 38.000 -0.188 0.000 1.044 154 I HN 0.125 nan 8.210 nan 0.000 0.402 155 V N 0.805 120.604 119.914 -0.192 0.000 2.343 155 V HA -0.297 3.822 4.120 -0.001 0.000 0.247 155 V C 2.497 178.551 176.094 -0.067 0.000 1.051 155 V CA 1.937 64.164 62.300 -0.121 0.000 1.036 155 V CB -0.648 31.096 31.823 -0.132 0.000 0.654 155 V HN 0.344 nan 8.190 nan 0.000 0.451 156 K N 0.946 121.297 120.400 -0.082 0.000 2.057 156 K HA -0.084 4.235 4.320 -0.001 0.000 0.207 156 K C 2.059 178.631 176.600 -0.046 0.000 1.049 156 K CA 1.687 57.938 56.287 -0.060 0.000 0.931 156 K CB -0.722 31.732 32.500 -0.078 0.000 0.714 156 K HN 0.402 nan 8.250 nan 0.000 0.440 157 A N 0.369 123.159 122.820 -0.050 0.000 2.070 157 A HA -0.116 4.203 4.320 -0.001 0.000 0.220 157 A C 1.695 179.261 177.584 -0.029 0.000 1.159 157 A CA 1.721 53.736 52.037 -0.038 0.000 0.656 157 A CB -0.565 18.412 19.000 -0.040 0.000 0.800 157 A HN 0.431 nan 8.150 nan 0.000 0.453 158 N N -0.695 117.987 118.700 -0.030 0.000 2.313 158 N HA 0.215 4.954 4.740 -0.001 0.000 0.207 158 N C 0.915 176.424 175.510 -0.001 0.000 1.141 158 N CA 0.867 53.908 53.050 -0.015 0.000 0.830 158 N CB -0.155 38.321 38.487 -0.018 0.000 1.008 158 N HN 0.512 nan 8.380 nan 0.000 0.481 159 G N -1.352 107.445 108.800 -0.004 0.000 2.148 159 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.254 159 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.254 159 G C 0.466 175.375 174.900 0.016 0.000 0.981 159 G CA 0.144 45.248 45.100 0.006 0.000 0.670 159 G HN 0.640 nan 8.290 nan 0.000 0.528 160 G N -1.304 107.506 108.800 0.015 0.000 2.562 160 G HA2 0.615 4.574 3.960 -0.001 0.000 0.275 160 G HA3 0.615 4.574 3.960 -0.001 0.000 0.275 160 G C 0.067 174.967 174.900 -0.001 0.000 1.196 160 G CA 0.068 45.188 45.100 0.034 0.000 0.908 160 G HN 0.885 nan 8.290 nan 0.000 0.524 161 V N 1.437 121.330 119.914 -0.035 0.000 2.481 161 V HA 0.321 4.440 4.120 -0.001 0.000 0.286 161 V C -0.110 175.821 176.094 -0.271 0.000 1.042 161 V CA -0.645 61.558 62.300 -0.162 0.000 0.928 161 V CB 1.463 33.153 31.823 -0.222 0.000 0.986 161 V HN 0.419 nan 8.190 nan 0.000 0.462 162 I N 4.114 124.589 120.570 -0.159 0.000 2.378 162 I HA 0.442 4.611 4.170 -0.001 0.000 0.291 162 I C 0.274 176.405 176.117 0.023 0.000 0.992 162 I CA 0.002 61.278 61.300 -0.040 0.000 1.154 162 I CB 1.711 39.704 38.000 -0.011 0.000 1.315 162 I HN 0.749 nan 8.210 nan 0.000 0.448 163 S N 6.147 121.958 115.700 0.186 0.000 2.537 163 S HA 0.782 5.251 4.470 -0.001 0.000 0.301 163 S C -0.933 173.794 174.600 0.211 0.000 1.092 163 S CA -0.638 57.776 58.200 0.356 0.000 1.048 163 S CB 2.632 66.298 63.200 0.776 0.000 1.053 163 S HN 0.383 nan 8.310 nan 0.000 0.501 164 F N 2.062 122.006 119.950 -0.009 0.000 2.585 164 F HA 0.512 5.039 4.527 -0.001 0.000 0.319 164 F C -1.741 174.021 175.800 -0.062 0.000 1.165 164 F CA -1.427 56.481 58.000 -0.153 0.000 0.949 164 F CB 1.798 40.766 39.000 -0.052 0.000 1.218 164 F HN 0.748 nan 8.300 nan 0.000 0.453 165 D N 8.301 128.547 120.400 -0.257 0.000 2.441 165 D HA 0.367 5.006 4.640 -0.001 0.000 0.231 165 D C -2.541 173.433 176.300 -0.544 0.000 1.073 165 D CA -2.317 51.470 54.000 -0.355 0.000 0.850 165 D CB 2.228 43.001 40.800 -0.046 0.000 1.062 165 D HN 0.293 nan 8.370 nan 0.000 0.524 166 P HA 0.071 nan 4.420 nan 0.000 0.228 166 P C -0.054 177.093 177.300 -0.255 0.000 1.748 166 P CA -0.385 62.371 63.100 -0.572 0.000 0.909 166 P CB -0.652 30.701 31.700 -0.578 0.000 1.882 167 N N 1.626 120.226 118.700 -0.167 0.000 3.115 167 N HA -0.009 4.731 4.740 -0.001 0.000 0.305 167 N C 0.480 175.957 175.510 -0.055 0.000 1.305 167 N CA -0.383 52.608 53.050 -0.098 0.000 1.154 167 N CB -0.887 37.563 38.487 -0.061 0.000 1.454 167 N HN 0.378 nan 8.380 nan 0.000 0.551 168 I N -2.656 117.885 120.570 -0.048 0.000 3.156 168 I HA 0.400 4.569 4.170 -0.001 0.000 0.306 168 I C -0.102 176.002 176.117 -0.022 0.000 1.048 168 I CA -1.128 60.163 61.300 -0.016 0.000 1.207 168 I CB 0.836 38.842 38.000 0.009 0.000 1.456 168 I HN -0.139 nan 8.210 nan 0.000 0.616 169 R N 2.443 122.934 120.500 -0.014 0.000 2.229 169 R HA 0.261 4.600 4.340 -0.001 0.000 0.328 169 R C 0.646 176.949 176.300 0.005 0.000 1.009 169 R CA -0.844 55.248 56.100 -0.013 0.000 0.864 169 R CB 1.168 31.452 30.300 -0.027 0.000 1.085 169 R HN 0.534 nan 8.270 nan 0.000 0.453 170 K N 1.636 122.042 120.400 0.009 0.000 2.228 170 K HA -0.173 4.147 4.320 -0.001 0.000 0.205 170 K C 0.293 176.907 176.600 0.023 0.000 1.045 170 K CA 1.467 57.763 56.287 0.015 0.000 0.931 170 K CB -0.058 32.453 32.500 0.017 0.000 0.727 170 K HN 0.559 nan 8.250 nan 0.000 0.458 174 D N 1.244 121.667 120.400 0.039 0.000 2.355 174 D HA 0.261 4.901 4.640 -0.001 0.000 0.218 174 D C 0.643 176.963 176.300 0.033 0.000 1.004 174 D CA 0.726 54.747 54.000 0.034 0.000 0.880 174 D CB 0.778 41.595 40.800 0.029 0.000 0.911 174 D HN 0.280 nan 8.370 nan 0.000 0.528 175 I N 1.766 122.358 120.570 0.037 0.000 2.306 175 I HA 0.109 4.279 4.170 -0.001 0.000 0.288 175 I C -1.456 174.685 176.117 0.039 0.000 1.036 175 I CA -1.905 59.415 61.300 0.034 0.000 1.221 175 I CB 1.836 39.858 38.000 0.037 0.000 1.385 175 I HN -0.327 nan 8.210 nan 0.000 0.472 176 P HA -0.221 nan 4.420 nan 0.000 0.217 176 P C 0.738 178.063 177.300 0.041 0.000 1.162 176 P CA 1.262 64.384 63.100 0.036 0.000 0.901 176 P CB 0.212 31.924 31.700 0.019 0.000 0.793 180 D N 1.481 121.975 120.400 0.157 0.000 2.178 180 D HA -0.022 4.618 4.640 -0.001 0.000 0.201 180 D C 1.548 177.945 176.300 0.162 0.000 0.980 180 D CA 1.534 55.636 54.000 0.170 0.000 0.842 180 D CB -0.081 40.773 40.800 0.089 0.000 0.948 180 D HN 0.435 nan 8.370 nan 0.000 0.472 181 A N 0.494 123.370 122.820 0.094 0.000 1.930 181 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 181 A C 2.325 179.951 177.584 0.071 0.000 1.175 181 A CA 0.703 52.775 52.037 0.058 0.000 0.627 181 A CB -0.668 18.324 19.000 -0.013 0.000 0.815 181 A HN 0.198 nan 8.150 nan 0.000 0.443 182 L N -1.340 119.907 121.223 0.039 0.000 2.131 182 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 182 L C 2.571 179.396 176.870 -0.076 0.000 1.092 182 L CA 1.089 55.926 54.840 -0.005 0.000 0.759 182 L CB -0.616 41.453 42.059 0.017 0.000 0.903 182 L HN 0.465 nan 8.230 nan 0.000 0.435 183 H N -1.289 117.811 119.070 0.050 0.000 2.428 183 H HA -0.144 4.411 4.556 -0.001 0.000 0.296 183 H C 2.052 177.360 175.328 -0.033 0.000 1.062 183 H CA 1.478 57.532 56.048 0.010 0.000 1.350 183 H CB -0.129 29.648 29.762 0.024 0.000 1.403 183 H HN 0.297 nan 8.280 nan 0.000 0.533 184 F N 1.698 121.645 119.950 -0.005 0.000 2.065 184 F HA -0.254 4.273 4.527 -0.001 0.000 0.298 184 F C 2.273 177.977 175.800 -0.161 0.000 1.112 184 F CA 1.327 59.285 58.000 -0.072 0.000 1.212 184 F CB -0.712 38.237 39.000 -0.085 0.000 0.975 184 F HN -0.159 nan 8.300 nan 0.000 0.476 185 V N 0.728 120.490 119.914 -0.253 0.000 2.287 185 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 185 V C 2.400 178.174 176.094 -0.533 0.000 1.053 185 V CA 1.827 63.795 62.300 -0.552 0.000 1.027 185 V CB -1.045 30.215 31.823 -0.937 0.000 0.646 185 V HN 0.501 nan 8.190 nan 0.000 0.447 186 L N 0.419 121.415 121.223 -0.379 0.000 2.079 186 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 186 L C 2.372 179.092 176.870 -0.250 0.000 1.081 186 L CA 2.214 56.897 54.840 -0.262 0.000 0.752 186 L CB -0.827 41.091 42.059 -0.236 0.000 0.896 186 L HN 0.441 nan 8.230 nan 0.000 0.433 187 E N -0.828 119.225 120.200 -0.244 0.000 2.160 187 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 187 E C 1.705 178.151 176.600 -0.256 0.000 0.991 187 E CA 1.157 57.427 56.400 -0.218 0.000 0.810 187 E CB -0.076 29.485 29.700 -0.230 0.000 0.742 187 E HN 0.577 nan 8.360 nan 0.000 0.466 188 L N 0.519 121.526 121.223 -0.360 0.000 2.769 188 L HA 0.168 4.508 4.340 -0.001 0.000 0.240 188 L C 0.122 176.872 176.870 -0.200 0.000 1.163 188 L CA -0.275 54.386 54.840 -0.298 0.000 0.962 188 L CB 0.805 42.614 42.059 -0.418 0.000 1.258 188 L HN -0.091 nan 8.230 nan 0.000 0.513 189 T N -0.243 114.206 114.554 -0.175 0.000 2.869 189 T HA 0.102 4.451 4.350 -0.001 0.000 0.295 189 T C 0.595 175.272 174.700 -0.038 0.000 0.987 189 T CA -0.301 61.748 62.100 -0.084 0.000 1.109 189 T CB 1.621 70.458 68.868 -0.051 0.000 0.932 189 T HN 0.088 nan 8.240 nan 0.000 0.518 190 D N 1.796 122.200 120.400 0.007 0.000 2.338 190 D HA 0.147 4.786 4.640 -0.001 0.000 0.224 190 D C 0.489 176.844 176.300 0.091 0.000 0.967 190 D CA 0.710 54.731 54.000 0.035 0.000 0.896 190 D CB 0.635 41.450 40.800 0.025 0.000 1.028 190 D HN 0.438 nan 8.370 nan 0.000 0.493 191 I N 1.429 122.082 120.570 0.139 0.000 2.382 191 I HA 0.162 4.331 4.170 -0.001 0.000 0.285 191 I C -0.702 175.538 176.117 0.206 0.000 1.007 191 I CA -0.824 60.593 61.300 0.195 0.000 1.142 191 I CB 1.268 39.466 38.000 0.329 0.000 1.289 191 I HN -0.146 nan 8.210 nan 0.000 0.453 195 S N -0.862 114.633 115.700 -0.341 0.000 2.632 195 S HA 0.188 4.658 4.470 -0.001 0.000 0.267 195 S C 1.203 175.685 174.600 -0.197 0.000 1.276 195 S CA 0.265 58.309 58.200 -0.259 0.000 0.998 195 S CB 1.991 65.074 63.200 -0.195 0.000 0.953 195 S HN 0.719 nan 8.310 nan 0.000 0.547 196 E N 1.396 121.511 120.200 -0.143 0.000 2.114 196 E HA -0.170 4.179 4.350 -0.001 0.000 0.199 196 E C 1.752 178.309 176.600 -0.072 0.000 1.008 196 E CA 1.490 57.836 56.400 -0.090 0.000 0.810 196 E CB -1.017 28.651 29.700 -0.053 0.000 0.739 196 E HN 0.909 nan 8.360 nan 0.000 0.456 197 G N -0.298 108.459 108.800 -0.070 0.000 2.848 197 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.208 197 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.208 197 G C 0.801 175.668 174.900 -0.055 0.000 1.152 197 G CA 0.327 45.398 45.100 -0.048 0.000 0.789 197 G HN 0.343 nan 8.290 nan 0.000 0.531 198 E N -0.308 119.836 120.200 -0.095 0.000 2.526 198 E HA 0.137 4.487 4.350 -0.001 0.000 0.208 198 E C 2.055 178.609 176.600 -0.076 0.000 0.997 198 E CA -0.304 56.034 56.400 -0.103 0.000 0.961 198 E CB 0.729 30.320 29.700 -0.182 0.000 1.030 198 E HN 0.204 nan 8.360 nan 0.000 0.483 199 V N 1.423 121.302 119.914 -0.057 0.000 2.332 199 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 199 V C 2.022 178.233 176.094 0.195 0.000 1.055 199 V CA 1.671 63.998 62.300 0.046 0.000 1.038 199 V CB -0.298 31.532 31.823 0.011 0.000 0.651 199 V HN 0.356 nan 8.190 nan 0.000 0.450 200 L N -1.196 120.090 121.223 0.105 0.000 2.509 200 L HA 0.006 4.346 4.340 -0.001 0.000 0.222 200 L C 2.226 179.169 176.870 0.121 0.000 1.123 200 L CA -0.070 54.834 54.840 0.108 0.000 0.856 200 L CB -0.402 41.688 42.059 0.051 0.000 0.985 200 L HN 0.261 nan 8.230 nan 0.000 0.456 201 L N 0.189 121.473 121.223 0.102 0.000 2.021 201 L HA -0.208 4.131 4.340 -0.001 0.000 0.215 201 L C 1.834 178.766 176.870 0.103 0.000 1.074 201 L CA 1.927 56.813 54.840 0.078 0.000 0.760 201 L CB -0.594 41.485 42.059 0.033 0.000 0.889 201 L HN 0.255 nan 8.230 nan 0.000 0.433 202 L N -1.779 119.538 121.223 0.156 0.000 2.928 202 L HA 0.226 4.565 4.340 -0.001 0.000 0.246 202 L C 0.472 177.549 176.870 0.344 0.000 1.239 202 L CA -0.164 54.756 54.840 0.133 0.000 1.035 202 L CB -0.002 42.008 42.059 -0.082 0.000 1.360 202 L HN 0.055 nan 8.230 nan 0.000 0.529 203 S N 0.458 116.311 115.700 0.255 0.000 2.513 203 S HA 0.532 5.001 4.470 -0.001 0.000 0.299 203 S C -1.790 172.784 174.600 -0.043 0.000 1.087 203 S CA -1.140 57.090 58.200 0.051 0.000 1.012 203 S CB 1.682 64.793 63.200 -0.148 0.000 1.044 203 S HN 0.017 nan 8.310 nan 0.000 0.485 204 P HA 0.106 nan 4.420 nan 0.000 0.249 204 P C -0.367 176.893 177.300 -0.066 0.000 1.229 204 P CA 0.251 63.267 63.100 -0.139 0.000 0.788 204 P CB -0.139 31.442 31.700 -0.198 0.000 1.072 205 H N -0.706 118.319 119.070 -0.074 0.000 2.481 205 H HA 0.301 4.856 4.556 -0.001 0.000 0.339 205 H C 0.981 176.272 175.328 -0.061 0.000 1.131 205 H CA -0.658 55.339 56.048 -0.086 0.000 1.301 205 H CB 1.288 30.963 29.762 -0.145 0.000 1.476 205 H HN -0.139 nan 8.280 nan 0.000 0.529 206 S N 0.803 116.553 115.700 0.083 0.000 2.548 206 S HA -0.010 4.459 4.470 -0.001 0.000 0.215 206 S C 0.597 175.202 174.600 0.010 0.000 0.976 206 S CA 0.213 58.433 58.200 0.033 0.000 0.908 206 S CB 0.182 63.394 63.200 0.019 0.000 0.781 206 S HN 0.776 nan 8.310 nan 0.000 0.519 207 T N -0.415 114.136 114.554 -0.005 0.000 2.887 207 T HA 0.408 4.757 4.350 -0.001 0.000 0.288 207 T C -2.356 172.320 174.700 -0.040 0.000 1.021 207 T CA -2.069 60.016 62.100 -0.026 0.000 1.000 207 T CB 2.273 71.115 68.868 -0.043 0.000 1.034 207 T HN -0.217 nan 8.240 nan 0.000 0.467 208 P HA -0.114 nan 4.420 nan 0.000 0.215 208 P C 0.922 178.155 177.300 -0.111 0.000 1.153 208 P CA 1.264 64.327 63.100 -0.062 0.000 0.853 208 P CB 0.293 31.969 31.700 -0.040 0.000 0.788 209 E N 0.005 120.153 120.200 -0.086 0.000 2.051 209 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 209 E C 2.379 178.904 176.600 -0.125 0.000 0.991 209 E CA 1.070 57.413 56.400 -0.095 0.000 0.799 209 E CB -0.840 28.835 29.700 -0.042 0.000 0.748 209 E HN 0.195 nan 8.360 nan 0.000 0.449 210 R N 0.171 120.594 120.500 -0.129 0.000 2.092 210 R HA -0.030 4.310 4.340 -0.001 0.000 0.231 210 R C 2.063 178.306 176.300 -0.096 0.000 1.119 210 R CA 1.197 57.186 56.100 -0.185 0.000 0.970 210 R CB -0.149 29.982 30.300 -0.282 0.000 0.864 210 R HN 0.229 nan 8.270 nan 0.000 0.440 211 A N 1.246 123.989 122.820 -0.128 0.000 1.855 211 A HA -0.108 4.211 4.320 -0.001 0.000 0.215 211 A C 2.136 179.324 177.584 -0.660 0.000 1.191 211 A CA 1.214 53.032 52.037 -0.365 0.000 0.613 211 A CB -0.491 18.343 19.000 -0.276 0.000 0.829 211 A HN 0.307 nan 8.150 nan 0.000 0.442 212 I N -0.038 120.340 120.570 -0.321 0.000 2.163 212 I HA -0.329 3.841 4.170 -0.001 0.000 0.243 212 I C 2.998 179.027 176.117 -0.147 0.000 1.085 212 I CA 1.191 62.385 61.300 -0.177 0.000 1.347 212 I CB -0.443 37.298 38.000 -0.433 0.000 1.044 212 I HN 0.374 nan 8.210 nan 0.000 0.408 213 A N 1.039 123.767 122.820 -0.154 0.000 1.908 213 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 213 A C 2.454 180.003 177.584 -0.057 0.000 1.181 213 A CA 2.065 54.057 52.037 -0.075 0.000 0.627 213 A CB -1.501 17.457 19.000 -0.070 0.000 0.818 213 A HN 0.482 nan 8.150 nan 0.000 0.445 214 G N -1.058 107.674 108.800 -0.112 0.000 2.440 214 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.218 214 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.218 214 G C 1.302 176.147 174.900 -0.092 0.000 1.154 214 G CA 1.168 46.206 45.100 -0.104 0.000 0.767 214 G HN 0.404 nan 8.290 nan 0.000 0.552 215 F N 0.860 120.803 119.950 -0.012 0.000 2.134 215 F HA 0.046 4.572 4.527 -0.001 0.000 0.299 215 F C 2.648 178.430 175.800 -0.030 0.000 1.097 215 F CA 0.471 58.447 58.000 -0.039 0.000 1.264 215 F CB -0.894 38.095 39.000 -0.018 0.000 1.001 215 F HN 0.034 nan 8.300 nan 0.000 0.479 216 L N -0.325 120.996 121.223 0.163 0.000 2.083 216 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 216 L C 2.311 179.220 176.870 0.065 0.000 1.083 216 L CA 1.398 56.294 54.840 0.094 0.000 0.752 216 L CB -0.666 41.433 42.059 0.068 0.000 0.899 216 L HN 0.174 nan 8.230 nan 0.000 0.433 217 E N -0.278 119.953 120.200 0.051 0.000 2.152 217 E HA -0.229 4.121 4.350 -0.001 0.000 0.192 217 E C 1.921 178.540 176.600 0.031 0.000 0.983 217 E CA 0.762 57.183 56.400 0.035 0.000 0.818 217 E CB -0.031 29.685 29.700 0.027 0.000 0.758 217 E HN 0.458 nan 8.360 nan 0.000 0.467 218 E N 0.000 120.225 120.200 0.041 0.000 2.427 218 E HA -0.108 4.241 4.350 -0.001 0.000 0.196 218 E C 1.106 177.715 176.600 0.016 0.000 1.028 218 E CA 1.002 57.420 56.400 0.028 0.000 0.864 218 E CB 0.360 30.088 29.700 0.047 0.000 0.813 218 E HN 0.303 nan 8.360 nan 0.000 0.514 219 G N 0.133 108.948 108.800 0.026 0.000 2.813 219 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.194 219 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.194 219 G C 0.156 175.065 174.900 0.015 0.000 1.010 219 G CA 0.006 45.112 45.100 0.010 0.000 0.771 219 G HN 0.133 nan 8.290 nan 0.000 0.485 220 V N 2.793 122.723 119.914 0.026 0.000 2.763 220 V HA 0.234 4.353 4.120 -0.001 0.000 0.306 220 V C 1.415 177.541 176.094 0.053 0.000 1.059 220 V CA 0.595 62.913 62.300 0.030 0.000 1.138 220 V CB 1.463 33.306 31.823 0.032 0.000 0.940 220 V HN 0.283 nan 8.190 nan 0.000 0.489 221 K N 2.573 123.009 120.400 0.061 0.000 2.276 221 K HA 0.265 4.584 4.320 -0.001 0.000 0.198 221 K C 0.257 176.897 176.600 0.067 0.000 1.052 221 K CA 0.536 56.869 56.287 0.078 0.000 0.984 221 K CB 0.591 33.151 32.500 0.101 0.000 0.836 221 K HN 0.738 nan 8.250 nan 0.000 0.490 222 E N 0.647 120.876 120.200 0.048 0.000 2.308 222 E HA 0.346 4.695 4.350 -0.001 0.000 0.275 222 E C -1.440 175.102 176.600 -0.095 0.000 0.890 222 E CA -0.578 55.783 56.400 -0.065 0.000 0.754 222 E CB 2.997 32.747 29.700 0.083 0.000 1.207 222 E HN -0.269 nan 8.360 nan 0.000 0.426 223 V N 4.001 123.784 119.914 -0.218 0.000 2.444 223 V HA 0.401 4.520 4.120 -0.001 0.000 0.294 223 V C -0.570 175.363 176.094 -0.268 0.000 1.022 223 V CA -0.803 61.403 62.300 -0.156 0.000 0.850 223 V CB 1.294 33.084 31.823 -0.055 0.000 0.992 223 V HN 0.567 nan 8.190 nan 0.000 0.426 224 I N 5.407 125.780 120.570 -0.328 0.000 2.362 224 I HA 0.477 4.646 4.170 -0.001 0.000 0.289 224 I C -0.214 175.726 176.117 -0.295 0.000 0.994 224 I CA -0.684 60.394 61.300 -0.370 0.000 1.158 224 I CB 1.729 39.402 38.000 -0.545 0.000 1.315 224 I HN 0.242 nan 8.210 nan 0.000 0.451 225 V N 6.814 126.611 119.914 -0.195 0.000 2.370 225 V HA 0.307 4.427 4.120 -0.001 0.000 0.283 225 V C 0.332 176.269 176.094 -0.261 0.000 1.023 225 V CA -0.922 61.256 62.300 -0.203 0.000 0.857 225 V CB 1.501 33.291 31.823 -0.054 0.000 0.985 225 V HN 0.599 nan 8.190 nan 0.000 0.443 226 K N 4.771 124.935 120.400 -0.393 0.000 2.285 226 K HA 0.429 4.748 4.320 -0.001 0.000 0.286 226 K C 0.364 176.816 176.600 -0.246 0.000 1.072 226 K CA -0.243 55.750 56.287 -0.489 0.000 0.913 226 K CB 1.035 33.137 32.500 -0.663 0.000 1.067 226 K HN 0.508 nan 8.250 nan 0.000 0.479 227 R N 2.305 122.717 120.500 -0.147 0.000 2.609 227 R HA 0.111 4.451 4.340 -0.001 0.000 0.326 227 R C 1.042 177.322 176.300 -0.033 0.000 1.090 227 R CA 0.069 56.132 56.100 -0.063 0.000 1.072 227 R CB 0.471 30.766 30.300 -0.008 0.000 1.330 227 R HN 1.024 nan 8.270 nan 0.000 0.572 228 G N 2.975 111.745 108.800 -0.049 0.000 2.774 228 G HA2 -0.509 3.450 3.960 -0.001 0.000 0.342 228 G HA3 -0.509 3.450 3.960 -0.001 0.000 0.342 228 G C 0.681 175.604 174.900 0.037 0.000 1.185 228 G CA 1.129 46.227 45.100 -0.003 0.000 0.956 228 G HN 0.593 nan 8.290 nan 0.000 0.561 229 N N 0.532 119.256 118.700 0.040 0.000 2.322 229 N HA 0.242 4.981 4.740 -0.001 0.000 0.194 229 N C 1.325 176.862 175.510 0.045 0.000 1.126 229 N CA 0.992 54.076 53.050 0.056 0.000 0.845 229 N CB 0.622 39.142 38.487 0.055 0.000 0.976 229 N HN 0.486 nan 8.380 nan 0.000 0.475 230 Q N 0.207 120.028 119.800 0.035 0.000 2.172 230 Q HA 0.310 4.649 4.340 -0.001 0.000 0.217 230 Q C 0.590 176.615 176.000 0.041 0.000 0.832 230 Q CA 0.160 55.983 55.803 0.034 0.000 1.010 230 Q CB 0.593 29.348 28.738 0.029 0.000 1.133 230 Q HN 0.475 nan 8.270 nan 0.000 0.489 231 G N 1.256 110.082 108.800 0.044 0.000 2.542 231 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.235 231 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.235 231 G C -0.674 174.272 174.900 0.076 0.000 1.286 231 G CA -0.332 44.804 45.100 0.060 0.000 0.904 231 G HN 0.618 nan 8.290 nan 0.000 0.577 232 A N -1.596 121.292 122.820 0.113 0.000 2.594 232 A HA 0.976 5.295 4.320 -0.001 0.000 0.291 232 A C -0.189 177.423 177.584 0.047 0.000 1.105 232 A CA 0.772 52.860 52.037 0.085 0.000 0.694 232 A CB 1.553 20.692 19.000 0.232 0.000 1.291 232 A HN 2.036 nan 8.150 nan 0.000 0.410 233 S N -0.761 114.895 115.700 -0.074 0.000 2.599 233 S HA 0.720 5.190 4.470 -0.001 0.000 0.287 233 S C -1.574 172.740 174.600 -0.476 0.000 1.105 233 S CA -0.357 57.625 58.200 -0.364 0.000 0.899 233 S CB 1.488 64.464 63.200 -0.372 0.000 1.100 233 S HN 0.838 nan 8.310 nan 0.000 0.482 234 Y N 1.182 120.834 120.300 -1.081 0.000 2.425 234 Y HA 0.676 5.225 4.550 -0.001 0.000 0.344 234 Y C -2.031 173.280 175.900 -0.982 0.000 0.969 234 Y CA -0.818 56.700 58.100 -0.970 0.000 1.052 234 Y CB 1.049 38.671 38.460 -1.396 0.000 1.215 234 Y HN 0.690 nan 8.280 nan 0.000 0.451 235 Y N 3.658 123.345 120.300 -1.022 0.000 2.421 235 Y HA 0.581 5.131 4.550 -0.001 0.000 0.339 235 Y C -0.349 175.167 175.900 -0.639 0.000 0.996 235 Y CA -0.654 57.085 58.100 -0.602 0.000 1.046 235 Y CB 2.267 40.531 38.460 -0.327 0.000 1.226 235 Y HN 0.669 nan 8.280 nan 0.000 0.445 236 S N 0.430 116.043 115.700 -0.144 0.000 2.638 236 S HA 0.780 5.249 4.470 -0.001 0.000 0.274 236 S C 0.349 175.005 174.600 0.094 0.000 1.157 236 S CA -0.320 57.874 58.200 -0.010 0.000 0.826 236 S CB 1.385 64.664 63.200 0.132 0.000 1.139 236 S HN 0.808 nan 8.310 nan 0.000 0.474 237 A N 1.267 124.148 122.820 0.102 0.000 1.930 237 A HA -0.028 4.291 4.320 -0.001 0.000 0.217 237 A C 1.698 179.355 177.584 0.121 0.000 1.175 237 A CA 1.694 53.791 52.037 0.100 0.000 0.627 237 A CB -1.473 17.578 19.000 0.086 0.000 0.815 237 A HN 0.895 nan 8.150 nan 0.000 0.443 238 N N -0.241 118.548 118.700 0.149 0.000 2.270 238 N HA -0.012 4.728 4.740 -0.001 0.000 0.181 238 N C 0.489 176.113 175.510 0.191 0.000 1.016 238 N CA 1.127 54.273 53.050 0.161 0.000 0.870 238 N CB 0.063 38.655 38.487 0.175 0.000 0.979 238 N HN 0.854 nan 8.380 nan 0.000 0.431 239 E N -0.407 119.937 120.200 0.240 0.000 2.449 239 E HA 0.291 4.640 4.350 -0.001 0.000 0.278 239 E C -1.464 175.280 176.600 0.239 0.000 1.059 239 E CA -0.999 55.565 56.400 0.272 0.000 0.854 239 E CB 1.470 31.387 29.700 0.363 0.000 1.465 239 E HN -0.102 nan 8.360 nan 0.000 0.462 240 Q N 0.620 120.556 119.800 0.227 0.000 2.327 240 Q HA 0.521 4.860 4.340 -0.001 0.000 0.265 240 Q C -2.071 173.993 176.000 0.107 0.000 0.993 240 Q CA -0.741 55.052 55.803 -0.017 0.000 0.885 240 Q CB 1.527 30.258 28.738 -0.011 0.000 1.379 240 Q HN 0.614 nan 8.270 nan 0.000 0.408 241 F N -0.452 119.333 119.950 -0.275 0.000 2.741 241 F HA 0.649 5.176 4.527 -0.001 0.000 0.311 241 F C -1.786 173.814 175.800 -0.334 0.000 1.149 241 F CA -0.847 57.097 58.000 -0.094 0.000 0.930 241 F CB 1.290 40.320 39.000 0.050 0.000 1.312 241 F HN 0.552 nan 8.300 nan 0.000 0.450 242 H N 0.470 119.685 119.070 0.241 0.000 2.928 242 H HA 0.772 5.327 4.556 -0.001 0.000 0.371 242 H C -1.294 174.163 175.328 0.216 0.000 1.186 242 H CA -1.295 54.828 56.048 0.125 0.000 1.134 242 H CB 2.625 32.411 29.762 0.040 0.000 1.824 242 H HN 0.776 nan 8.280 nan 0.000 0.554 243 V N -1.226 118.857 119.914 0.281 0.000 2.823 243 V HA 0.459 4.579 4.120 -0.001 0.000 0.312 243 V C -0.123 176.024 176.094 0.088 0.000 1.072 243 V CA -1.042 61.368 62.300 0.184 0.000 0.937 243 V CB 2.317 34.252 31.823 0.186 0.000 1.013 243 V HN 0.769 nan 8.190 nan 0.000 0.430 244 E N 1.880 122.084 120.200 0.006 0.000 2.349 244 E HA 0.461 4.811 4.350 -0.001 0.000 0.262 244 E C 0.183 176.700 176.600 -0.138 0.000 1.088 244 E CA -0.294 56.085 56.400 -0.035 0.000 0.899 244 E CB 1.392 31.074 29.700 -0.030 0.000 1.044 244 E HN 1.009 nan 8.360 nan 0.000 0.420 245 S N 1.073 116.733 115.700 -0.066 0.000 2.592 245 S HA 0.143 4.612 4.470 -0.001 0.000 0.271 245 S C -0.650 173.915 174.600 -0.057 0.000 1.326 245 S CA -0.548 57.622 58.200 -0.050 0.000 1.024 245 S CB 0.270 63.498 63.200 0.048 0.000 0.921 245 S HN 0.318 nan 8.310 nan 0.000 0.527 246 Y N 2.453 122.858 120.300 0.175 0.000 2.327 246 Y HA 0.405 4.955 4.550 -0.001 0.000 0.336 246 Y C -1.737 174.290 175.900 0.212 0.000 1.035 246 Y CA -2.188 56.045 58.100 0.221 0.000 1.165 246 Y CB 0.647 39.297 38.460 0.318 0.000 1.181 246 Y HN 0.557 nan 8.280 nan 0.000 0.494 247 P HA 0.253 nan 4.420 nan 0.000 0.276 247 P C -0.960 176.495 177.300 0.258 0.000 1.243 247 P CA -0.015 63.224 63.100 0.230 0.000 0.768 247 P CB 1.275 33.073 31.700 0.164 0.000 0.856 248 V N -0.113 119.925 119.914 0.206 0.000 3.216 248 V HA 0.454 4.574 4.120 -0.001 0.000 0.302 248 V C -0.577 175.588 176.094 0.118 0.000 1.286 248 V CA -1.050 61.362 62.300 0.188 0.000 1.048 248 V CB 2.430 34.384 31.823 0.219 0.000 1.081 248 V HN 0.241 nan 8.190 nan 0.000 0.442 249 E N 2.113 122.368 120.200 0.092 0.000 2.104 249 E HA 0.211 4.560 4.350 -0.001 0.000 0.278 249 E C -0.195 176.433 176.600 0.047 0.000 1.127 249 E CA 0.290 56.724 56.400 0.058 0.000 0.897 249 E CB 1.085 30.808 29.700 0.039 0.000 1.043 249 E HN 0.858 nan 8.360 nan 0.000 0.410 250 E N 2.536 122.766 120.200 0.050 0.000 2.257 250 E HA 0.089 4.439 4.350 -0.001 0.000 0.278 250 E C 0.216 176.832 176.600 0.028 0.000 1.049 250 E CA -0.205 56.223 56.400 0.047 0.000 0.876 250 E CB 0.714 30.450 29.700 0.061 0.000 1.035 250 E HN 0.169 nan 8.360 nan 0.000 0.419 251 V N 3.410 123.333 119.914 0.015 0.000 2.911 251 V HA 0.114 4.233 4.120 -0.001 0.000 0.237 251 V C 0.000 176.102 176.094 0.013 0.000 1.156 251 V CA 0.474 62.759 62.300 -0.025 0.000 1.180 251 V CB 0.620 32.410 31.823 -0.056 0.000 0.932 251 V HN 0.720 nan 8.190 nan 0.000 0.483 252 D N -0.056 120.381 120.400 0.061 0.000 2.591 252 D HA 0.263 4.903 4.640 -0.001 0.000 0.222 252 D C -2.495 173.874 176.300 0.115 0.000 1.360 252 D CA -1.142 52.943 54.000 0.142 0.000 0.967 252 D CB 2.368 43.250 40.800 0.136 0.000 1.456 252 D HN 0.079 nan 8.370 nan 0.000 0.588 253 P HA 0.043 nan 4.420 nan 0.000 0.261 253 P C 1.115 178.482 177.300 0.112 0.000 1.268 253 P CA 0.155 63.317 63.100 0.104 0.000 0.833 253 P CB 0.204 31.962 31.700 0.097 0.000 1.231 254 T N -2.558 112.082 114.554 0.144 0.000 2.721 254 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 254 T C 1.875 176.643 174.700 0.114 0.000 1.038 254 T CA 1.905 64.098 62.100 0.156 0.000 1.145 254 T CB -1.224 67.767 68.868 0.206 0.000 0.858 254 T HN 0.176 nan 8.240 nan 0.000 0.459 255 G N -0.546 108.312 108.800 0.097 0.000 3.228 255 G HA2 0.571 4.531 3.960 -0.001 0.000 0.245 255 G HA3 0.571 4.531 3.960 -0.001 0.000 0.245 255 G C 1.488 176.437 174.900 0.082 0.000 1.051 255 G CA 0.465 45.616 45.100 0.085 0.000 0.809 255 G HN 0.647 nan 8.290 nan 0.000 0.531 256 A N 1.049 123.917 122.820 0.079 0.000 1.908 256 A HA 0.115 4.434 4.320 -0.001 0.000 0.218 256 A C 2.579 180.236 177.584 0.121 0.000 1.181 256 A CA 2.191 54.280 52.037 0.086 0.000 0.627 256 A CB -0.827 18.219 19.000 0.077 0.000 0.818 256 A HN 0.499 nan 8.150 nan 0.000 0.445 257 G N -0.416 108.437 108.800 0.089 0.000 2.422 257 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.218 257 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.218 257 G C 1.070 176.063 174.900 0.154 0.000 1.140 257 G CA 1.147 46.291 45.100 0.074 0.000 0.775 257 G HN 0.505 nan 8.290 nan 0.000 0.545 258 D N 0.188 120.680 120.400 0.153 0.000 2.123 258 D HA -0.061 4.578 4.640 -0.001 0.000 0.200 258 D C 2.524 178.958 176.300 0.223 0.000 0.976 258 D CA 0.680 54.807 54.000 0.213 0.000 0.831 258 D CB -0.472 40.433 40.800 0.176 0.000 0.974 258 D HN 0.290 nan 8.370 nan 0.000 0.469 259 C N 0.648 120.036 119.300 0.146 0.000 2.446 259 C HA -0.083 4.376 4.460 -0.001 0.000 0.277 259 C C 2.499 177.562 174.990 0.121 0.000 1.275 259 C CA -0.164 58.899 59.018 0.075 0.000 1.727 259 C CB -1.247 26.514 27.740 0.035 0.000 2.010 259 C HN 0.273 nan 8.230 nan 0.000 0.486 260 F N 2.238 122.220 119.950 0.054 0.000 2.043 260 F HA -0.105 4.421 4.527 -0.001 0.000 0.297 260 F C 2.327 178.211 175.800 0.141 0.000 1.121 260 F CA 2.091 60.144 58.000 0.089 0.000 1.199 260 F CB -0.730 38.317 39.000 0.077 0.000 0.968 260 F HN 0.231 nan 8.300 nan 0.000 0.478 261 G N -0.593 108.548 108.800 0.569 0.000 2.446 261 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 261 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 261 G C 1.852 176.968 174.900 0.361 0.000 1.168 261 G CA 0.738 46.153 45.100 0.524 0.000 0.771 261 G HN 0.646 nan 8.290 nan 0.000 0.551 262 G N 0.998 109.831 108.800 0.056 0.000 2.442 262 G HA2 0.040 3.999 3.960 -0.001 0.000 0.219 262 G HA3 0.040 3.999 3.960 -0.001 0.000 0.219 262 G C 2.022 176.719 174.900 -0.338 0.000 1.141 262 G CA 1.566 46.295 45.100 -0.618 0.000 0.763 262 G HN 0.667 nan 8.290 nan 0.000 0.554 263 A N 0.416 123.135 122.820 -0.169 0.000 1.873 263 A HA -0.022 4.297 4.320 -0.001 0.000 0.215 263 A C 2.163 179.640 177.584 -0.178 0.000 1.186 263 A CA 1.494 53.422 52.037 -0.182 0.000 0.616 263 A CB -0.834 18.077 19.000 -0.148 0.000 0.823 263 A HN 0.574 nan 8.150 nan 0.000 0.442 264 W N 0.965 122.128 121.300 -0.228 0.000 2.333 264 W HA -0.217 4.442 4.660 -0.001 0.000 0.316 264 W C 1.607 178.061 176.519 -0.109 0.000 1.215 264 W CA 2.047 59.304 57.345 -0.147 0.000 1.278 264 W CB -0.355 29.095 29.460 -0.016 0.000 1.154 264 W HN 0.275 nan 8.180 nan 0.000 0.486 265 I N 1.546 122.134 120.570 0.031 0.000 2.179 265 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 265 I C 2.806 178.734 176.117 -0.315 0.000 1.088 265 I CA 1.784 63.016 61.300 -0.113 0.000 1.357 265 I CB -1.969 36.014 38.000 -0.028 0.000 1.051 265 I HN -0.017 nan 8.210 nan 0.000 0.409 266 A N 0.107 122.718 122.820 -0.348 0.000 1.877 266 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 266 A C 2.598 179.898 177.584 -0.473 0.000 1.186 266 A CA 1.877 53.692 52.037 -0.370 0.000 0.620 266 A CB -1.228 17.559 19.000 -0.355 0.000 0.822 266 A HN 0.506 nan 8.150 nan 0.000 0.443 267 C N -0.732 118.194 119.300 -0.623 0.000 2.413 267 C HA -0.072 4.388 4.460 -0.001 0.000 0.277 267 C C 2.851 177.354 174.990 -0.811 0.000 1.265 267 C CA 0.982 59.377 59.018 -1.037 0.000 1.752 267 C CB -1.229 25.820 27.740 -1.152 0.000 1.998 267 C HN 0.508 nan 8.230 nan 0.000 0.489 268 R N 0.514 120.634 120.500 -0.633 0.000 2.115 268 R HA -0.069 4.270 4.340 -0.001 0.000 0.230 268 R C 2.145 178.302 176.300 -0.238 0.000 1.111 268 R CA 0.970 56.813 56.100 -0.428 0.000 0.976 268 R CB -0.602 29.423 30.300 -0.459 0.000 0.870 268 R HN 0.619 nan 8.270 nan 0.000 0.445 269 Q N 0.477 120.127 119.800 -0.249 0.000 2.224 269 Q HA 0.005 4.345 4.340 -0.001 0.000 0.203 269 Q C 2.056 177.975 176.000 -0.136 0.000 0.970 269 Q CA 0.863 56.578 55.803 -0.147 0.000 0.865 269 Q CB -0.016 28.630 28.738 -0.153 0.000 0.922 269 Q HN 0.354 nan 8.270 nan 0.000 0.445 270 L N -0.889 120.203 121.223 -0.219 0.000 2.599 270 L HA 0.101 4.440 4.340 -0.001 0.000 0.230 270 L C 1.086 177.971 176.870 0.024 0.000 1.141 270 L CA 0.556 55.316 54.840 -0.132 0.000 0.877 270 L CB -0.085 41.819 42.059 -0.257 0.000 1.009 270 L HN 0.332 nan 8.230 nan 0.000 0.447 271 G N -1.108 107.700 108.800 0.014 0.000 2.159 271 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.227 271 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.227 271 G C 0.090 175.079 174.900 0.149 0.000 0.986 271 G CA -0.679 44.463 45.100 0.070 0.000 0.651 271 G HN 0.057 nan 8.290 nan 0.000 0.523 272 F N 2.595 122.409 119.950 -0.227 0.000 2.506 272 F HA 0.435 4.961 4.527 -0.001 0.000 0.351 272 F C 1.245 176.911 175.800 -0.224 0.000 1.136 272 F CA -0.864 56.980 58.000 -0.261 0.000 1.298 272 F CB 0.466 39.236 39.000 -0.382 0.000 1.145 272 F HN 0.358 nan 8.300 nan 0.000 0.593 273 D N 0.764 121.149 120.400 -0.026 0.000 2.377 273 D HA 0.381 5.020 4.640 -0.001 0.000 0.245 273 D C 0.939 177.208 176.300 -0.052 0.000 1.196 273 D CA -0.138 53.844 54.000 -0.029 0.000 0.962 273 D CB 0.331 41.120 40.800 -0.019 0.000 1.127 273 D HN 0.491 nan 8.370 nan 0.000 0.471 274 A N -0.176 122.608 122.820 -0.060 0.000 1.917 274 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 274 A C 2.012 179.677 177.584 0.134 0.000 1.182 274 A CA 1.525 53.509 52.037 -0.088 0.000 0.633 274 A CB -1.105 17.595 19.000 -0.501 0.000 0.819 274 A HN 0.728 nan 8.150 nan 0.000 0.448 275 H N -1.187 117.841 119.070 -0.069 0.000 2.321 275 H HA -0.105 4.450 4.556 -0.001 0.000 0.300 275 H C 2.375 177.727 175.328 0.041 0.000 1.087 275 H CA 1.824 57.737 56.048 -0.225 0.000 1.319 275 H CB -0.168 29.279 29.762 -0.524 0.000 1.379 275 H HN 0.504 nan 8.280 nan 0.000 0.501 276 R N 0.770 121.337 120.500 0.112 0.000 2.075 276 R HA -0.079 4.260 4.340 -0.001 0.000 0.232 276 R C 2.507 178.941 176.300 0.223 0.000 1.126 276 R CA 1.108 57.267 56.100 0.099 0.000 0.963 276 R CB -0.135 30.060 30.300 -0.176 0.000 0.858 276 R HN 0.240 nan 8.270 nan 0.000 0.435 277 A N 1.012 123.907 122.820 0.125 0.000 1.908 277 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 277 A C 2.026 179.742 177.584 0.221 0.000 1.181 277 A CA 1.230 53.230 52.037 -0.061 0.000 0.627 277 A CB -0.578 17.987 19.000 -0.724 0.000 0.818 277 A HN 0.365 nan 8.150 nan 0.000 0.445 278 L N -0.233 121.287 121.223 0.495 0.000 2.046 278 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 278 L C 2.625 179.720 176.870 0.375 0.000 1.077 278 L CA 2.558 57.745 54.840 0.580 0.000 0.747 278 L CB -0.603 41.842 42.059 0.645 0.000 0.896 278 L HN 0.642 nan 8.230 nan 0.000 0.432 279 Q N -1.646 118.388 119.800 0.390 0.000 2.050 279 Q HA -0.264 4.076 4.340 -0.001 0.000 0.202 279 Q C 2.239 178.474 176.000 0.393 0.000 0.980 279 Q CA 2.217 58.249 55.803 0.382 0.000 0.840 279 Q CB -0.437 28.532 28.738 0.386 0.000 0.898 279 Q HN 0.646 nan 8.270 nan 0.000 0.424 280 Y N -0.144 120.249 120.300 0.155 0.000 2.200 280 Y HA -0.181 4.368 4.550 -0.001 0.000 0.290 280 Y C 2.502 178.375 175.900 -0.046 0.000 1.137 280 Y CA 0.507 58.653 58.100 0.077 0.000 1.163 280 Y CB -0.154 38.348 38.460 0.070 0.000 0.988 280 Y HN 0.329 nan 8.280 nan 0.000 0.518 281 A N 0.577 123.400 122.820 0.006 0.000 1.865 281 A HA -0.299 4.020 4.320 -0.001 0.000 0.217 281 A C 1.950 179.300 177.584 -0.390 0.000 1.191 281 A CA 2.210 53.974 52.037 -0.455 0.000 0.623 281 A CB -1.012 17.400 19.000 -0.981 0.000 0.826 281 A HN 0.516 nan 8.150 nan 0.000 0.444 282 N N 0.165 118.825 118.700 -0.067 0.000 2.069 282 N HA -0.125 4.614 4.740 -0.001 0.000 0.191 282 N C 1.743 177.455 175.510 0.336 0.000 1.031 282 N CA 2.245 55.468 53.050 0.288 0.000 0.852 282 N CB -0.430 38.244 38.487 0.312 0.000 1.018 282 N HN 0.386 nan 8.380 nan 0.000 0.423 283 A N -0.208 122.799 122.820 0.313 0.000 1.898 283 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 283 A C 2.804 180.236 177.584 -0.254 0.000 1.181 283 A CA 1.564 53.622 52.037 0.034 0.000 0.620 283 A CB -1.465 17.499 19.000 -0.061 0.000 0.819 283 A HN 0.607 nan 8.150 nan 0.000 0.442 284 C N -0.393 118.821 119.300 -0.143 0.000 2.413 284 C HA -0.008 4.451 4.460 -0.001 0.000 0.277 284 C C 2.897 177.829 174.990 -0.096 0.000 1.265 284 C CA 1.266 60.191 59.018 -0.156 0.000 1.752 284 C CB -1.594 26.084 27.740 -0.103 0.000 1.998 284 C HN 0.602 nan 8.230 nan 0.000 0.489 285 G N -0.205 108.614 108.800 0.033 0.000 2.408 285 G HA2 0.030 3.989 3.960 -0.001 0.000 0.217 285 G HA3 0.030 3.989 3.960 -0.001 0.000 0.217 285 G C 1.982 176.906 174.900 0.040 0.000 1.150 285 G CA 1.009 46.188 45.100 0.131 0.000 0.776 285 G HN 0.746 nan 8.290 nan 0.000 0.542 286 A N 0.609 123.426 122.820 -0.006 0.000 1.902 286 A HA 0.086 4.405 4.320 -0.001 0.000 0.217 286 A C 2.406 179.847 177.584 -0.239 0.000 1.181 286 A CA 1.240 53.241 52.037 -0.061 0.000 0.623 286 A CB -0.410 18.582 19.000 -0.013 0.000 0.818 286 A HN 0.350 nan 8.150 nan 0.000 0.443 287 L N -0.911 120.038 121.223 -0.457 0.000 2.141 287 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 287 L C 3.031 179.795 176.870 -0.176 0.000 1.094 287 L CA 0.839 55.439 54.840 -0.399 0.000 0.763 287 L CB -0.413 41.363 42.059 -0.472 0.000 0.908 287 L HN 0.443 nan 8.230 nan 0.000 0.437 288 A N 0.081 122.832 122.820 -0.115 0.000 1.898 288 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 288 A C 2.305 179.875 177.584 -0.022 0.000 1.181 288 A CA 1.742 53.748 52.037 -0.051 0.000 0.620 288 A CB -0.901 18.092 19.000 -0.011 0.000 0.819 288 A HN 0.297 nan 8.150 nan 0.000 0.442 289 V N -1.241 118.670 119.914 -0.004 0.000 2.594 289 V HA -0.187 3.933 4.120 -0.001 0.000 0.253 289 V C 2.344 178.444 176.094 0.010 0.000 1.069 289 V CA 2.414 64.727 62.300 0.022 0.000 1.082 289 V CB -2.273 29.577 31.823 0.045 0.000 0.680 289 V HN 0.699 nan 8.190 nan 0.000 0.469 290 T N -1.964 112.585 114.554 -0.008 0.000 3.098 290 T HA 0.014 4.363 4.350 -0.001 0.000 0.266 290 T C 0.887 175.574 174.700 -0.023 0.000 1.145 290 T CA 0.572 62.668 62.100 -0.006 0.000 1.092 290 T CB -0.320 68.547 68.868 -0.001 0.000 0.908 290 T HN 0.631 nan 8.240 nan 0.000 0.526 291 R N 0.230 120.710 120.500 -0.033 0.000 2.750 291 R HA 0.595 4.934 4.340 -0.001 0.000 0.281 291 R C -0.499 175.764 176.300 -0.060 0.000 0.972 291 R CA -0.947 55.122 56.100 -0.051 0.000 0.912 291 R CB 1.700 31.966 30.300 -0.057 0.000 1.187 291 R HN 0.165 nan 8.270 nan 0.000 0.464 292 R N 0.497 120.940 120.500 -0.094 0.000 2.490 292 R HA 0.479 4.818 4.340 -0.001 0.000 0.278 292 R C -0.190 176.006 176.300 -0.173 0.000 1.069 292 R CA 0.161 56.194 56.100 -0.113 0.000 1.080 292 R CB 1.279 31.488 30.300 -0.152 0.000 1.030 292 R HN 0.890 nan 8.270 nan 0.000 0.491 293 G N 3.210 111.915 108.800 -0.158 0.000 3.367 293 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.686 293 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.686 293 G C -2.713 172.129 174.900 -0.097 0.000 1.146 293 G CA -1.316 43.621 45.100 -0.272 0.000 0.913 293 G HN 0.356 nan 8.290 nan 0.000 0.554 297 G N 1.742 110.516 108.800 -0.043 0.000 3.277 297 G HA2 0.060 4.019 3.960 -0.001 0.000 0.243 297 G HA3 0.060 4.019 3.960 -0.001 0.000 0.243 297 G C 0.774 175.644 174.900 -0.050 0.000 1.107 297 G CA 0.621 45.693 45.100 -0.046 0.000 0.771 297 G HN 0.125 nan 8.290 nan 0.000 0.544 298 T N -0.866 113.662 114.554 -0.044 0.000 2.900 298 T HA 0.556 4.906 4.350 -0.001 0.000 0.307 298 T C 0.156 174.816 174.700 -0.067 0.000 1.065 298 T CA -0.192 61.874 62.100 -0.056 0.000 1.105 298 T CB 1.738 70.573 68.868 -0.055 0.000 0.979 298 T HN -0.047 nan 8.240 nan 0.000 0.544 299 S N 1.093 116.744 115.700 -0.081 0.000 2.634 299 S HA 0.663 5.133 4.470 -0.001 0.000 0.296 299 S C -0.111 174.447 174.600 -0.071 0.000 1.104 299 S CA -1.266 56.886 58.200 -0.080 0.000 0.920 299 S CB 1.589 64.725 63.200 -0.107 0.000 1.111 299 S HN 0.966 nan 8.310 nan 0.000 0.493 300 R N 0.328 120.795 120.500 -0.055 0.000 2.691 300 R HA 0.611 4.951 4.340 -0.001 0.000 0.259 300 R C -0.411 175.874 176.300 -0.024 0.000 1.048 300 R CA -0.806 55.269 56.100 -0.042 0.000 1.086 300 R CB 0.090 30.372 30.300 -0.031 0.000 1.166 300 R HN 0.347 nan 8.270 nan 0.000 0.526 304 I N 2.422 122.937 120.570 -0.091 0.000 2.208 304 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 304 I C 2.061 178.050 176.117 -0.213 0.000 1.097 304 I CA 1.737 62.932 61.300 -0.175 0.000 1.363 304 I CB -0.207 37.669 38.000 -0.208 0.000 1.051 304 I HN 0.182 nan 8.210 nan 0.000 0.413 305 E N -0.013 120.072 120.200 -0.192 0.000 2.107 305 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 305 E C 2.109 178.663 176.600 -0.077 0.000 0.982 305 E CA 1.557 57.851 56.400 -0.177 0.000 0.809 305 E CB -0.172 29.498 29.700 -0.049 0.000 0.756 305 E HN 0.423 nan 8.360 nan 0.000 0.459 306 T N 1.038 115.575 114.554 -0.028 0.000 2.821 306 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 306 T C 1.449 176.154 174.700 0.008 0.000 1.046 306 T CA 0.914 63.012 62.100 -0.003 0.000 1.139 306 T CB -0.304 68.572 68.868 0.014 0.000 0.871 306 T HN 0.172 nan 8.240 nan 0.000 0.454 307 F N 1.496 121.357 119.950 -0.148 0.000 2.134 307 F HA -0.007 4.519 4.527 -0.001 0.000 0.299 307 F C 1.923 177.550 175.800 -0.288 0.000 1.097 307 F CA 0.959 58.839 58.000 -0.201 0.000 1.264 307 F CB -0.367 38.450 39.000 -0.305 0.000 1.001 307 F HN 0.075 nan 8.300 nan 0.000 0.479 308 I N 0.194 120.658 120.570 -0.177 0.000 2.099 308 I HA -0.351 3.818 4.170 -0.001 0.000 0.239 308 I C 2.544 178.586 176.117 -0.125 0.000 1.066 308 I CA 1.239 62.397 61.300 -0.237 0.000 1.324 308 I CB -0.725 37.185 38.000 -0.150 0.000 1.037 308 I HN 0.202 nan 8.210 nan 0.000 0.401 309 Q N 0.889 120.647 119.800 -0.071 0.000 2.062 309 Q HA -0.265 4.074 4.340 -0.001 0.000 0.209 309 Q C 2.222 178.208 176.000 -0.022 0.000 0.996 309 Q CA 1.840 57.625 55.803 -0.030 0.000 0.859 309 Q CB -0.684 28.038 28.738 -0.027 0.000 0.920 309 Q HN 0.536 nan 8.270 nan 0.000 0.415 310 R N -0.083 120.397 120.500 -0.033 0.000 2.316 310 R HA -0.118 4.221 4.340 -0.001 0.000 0.232 310 R C 0.369 176.594 176.300 -0.125 0.000 1.137 310 R CA 0.736 56.796 56.100 -0.067 0.000 1.012 310 R CB -0.246 29.995 30.300 -0.098 0.000 0.859 310 R HN 0.391 nan 8.270 nan 0.000 0.474 311 H N 0.000 118.932 119.070 -0.231 0.000 2.539 311 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 311 H CA 0.000 55.961 56.048 -0.145 0.000 1.023 311 H CB 0.000 29.662 29.762 -0.166 0.000 1.292 311 H HN 0.000 nan 8.280 nan 0.000 0.496