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 2yxw_1_B DATA FIRST_RESID 31 DATA SEQUENCE RPTLPIPDLL TTDARNRIQL TIGAGQSTFG GKTATTWGYN GNLLGPAVKL DATA SEQUENCE QRGKAVTVDI YNQLTEETTL HWHGLEVPGE VDGGPQGIIP PGGKRSVTLN DATA SEQUENCE VDQPAATCWF HPHQHGKTGR QVAMGLAGLV VIEDDEILKL MLPKQWGIDD DATA SEQUENCE VPVIVQDKKF SADGQIDYQL DVMTAAVGWF GDTLLTNGAI YPQHAAPRGW DATA SEQUENCE LRLRLLNGCN ARSLNFATSD NRPLYVIASD GGLLPEPVKV SELPVLMGER DATA SEQUENCE FEVLVEVNDN KPFDLVTLPV SQMGMAIAPF DKPHPVMRIQ PIAISASGAL DATA SEQUENCE PDTLSSLPAL PSLEGLTVRK LQLSMDGXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXGANKI NGQAFDMNKP MFAAAKGQYE DATA SEQUENCE RWVISGVGDM MLHPFHIHGT QFRILSENGK PPAAHRAGWK DTVKVEGNVS DATA SEQUENCE EVLVKFNHDA PKEHAYMAHC HLLEHEDTGM MLGFTVGHHH HH 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 31 R HA 0.000 nan 4.340 nan 0.000 0.208 31 R C 0.000 176.237 176.300 -0.105 0.000 0.893 31 R CA 0.000 56.014 56.100 -0.144 0.000 0.921 31 R CB 0.000 30.122 30.300 -0.297 0.000 0.687 32 P HA 0.047 nan 4.420 nan 0.000 0.274 32 P C -0.268 176.999 177.300 -0.056 0.000 1.231 32 P CA -0.285 62.785 63.100 -0.049 0.000 0.790 32 P CB 0.594 32.282 31.700 -0.020 0.000 0.951 33 T N -0.489 114.042 114.554 -0.037 0.000 2.919 33 T HA 0.183 4.534 4.350 0.001 0.000 0.302 33 T C 0.430 175.130 174.700 0.001 0.000 1.031 33 T CA -0.888 61.197 62.100 -0.026 0.000 1.127 33 T CB 0.223 69.079 68.868 -0.019 0.000 0.952 33 T HN 0.319 nan 8.240 nan 0.000 0.540 34 L N 4.857 126.094 121.223 0.023 0.000 2.615 34 L HA 0.303 4.644 4.340 0.001 0.000 0.271 34 L C -2.315 174.574 176.870 0.030 0.000 1.183 34 L CA -1.305 53.554 54.840 0.031 0.000 0.933 34 L CB -0.455 41.626 42.059 0.037 0.000 1.199 34 L HN 0.518 nan 8.230 nan 0.000 0.487 35 P HA 0.174 nan 4.420 nan 0.000 0.269 35 P C -1.005 176.305 177.300 0.017 0.000 1.209 35 P CA 0.037 63.158 63.100 0.034 0.000 0.776 35 P CB 0.515 32.246 31.700 0.051 0.000 0.876 36 I N 3.840 124.430 120.570 0.034 0.000 2.411 36 I HA 0.274 4.445 4.170 0.001 0.000 0.284 36 I C -2.186 174.018 176.117 0.146 0.000 1.012 36 I CA -2.883 58.424 61.300 0.012 0.000 1.119 36 I CB 0.871 38.846 38.000 -0.041 0.000 1.261 36 I HN 0.152 nan 8.210 nan 0.000 0.448 37 P HA 0.049 nan 4.420 nan 0.000 0.264 37 P C -0.508 177.050 177.300 0.431 0.000 1.183 37 P CA 0.012 63.290 63.100 0.296 0.000 0.763 37 P CB 0.510 32.405 31.700 0.325 0.000 0.807 38 D N 1.680 122.252 120.400 0.286 0.000 2.424 38 D HA 0.041 4.682 4.640 0.001 0.000 0.244 38 D C 0.063 176.431 176.300 0.114 0.000 1.134 38 D CA 0.060 54.195 54.000 0.224 0.000 0.881 38 D CB 0.353 41.237 40.800 0.140 0.000 1.191 38 D HN 0.158 nan 8.370 nan 0.000 0.445 39 L N 3.930 125.095 121.223 -0.096 0.000 2.312 39 L HA 0.216 4.557 4.340 0.001 0.000 0.287 39 L C -0.660 176.099 176.870 -0.185 0.000 1.091 39 L CA -0.032 54.563 54.840 -0.409 0.000 0.846 39 L CB 0.103 41.619 42.059 -0.905 0.000 1.219 39 L HN 0.280 nan 8.230 nan 0.000 0.439 40 L N 5.661 126.824 121.223 -0.101 0.000 2.265 40 L HA 0.488 4.829 4.340 0.001 0.000 0.288 40 L C 0.051 176.884 176.870 -0.061 0.000 1.058 40 L CA -0.218 54.600 54.840 -0.037 0.000 0.809 40 L CB 1.002 43.078 42.059 0.028 0.000 1.179 40 L HN 0.786 nan 8.230 nan 0.000 0.429 41 T N -0.390 114.130 114.554 -0.056 0.000 2.940 41 T HA 0.484 4.834 4.350 0.001 0.000 0.288 41 T C 0.184 174.858 174.700 -0.044 0.000 1.045 41 T CA -0.601 61.462 62.100 -0.062 0.000 1.018 41 T CB 1.493 70.322 68.868 -0.064 0.000 1.151 41 T HN 0.607 nan 8.240 nan 0.000 0.529 42 T N 0.219 114.743 114.554 -0.050 0.000 2.926 42 T HA 0.351 4.702 4.350 0.001 0.000 0.307 42 T C 0.130 174.813 174.700 -0.029 0.000 1.059 42 T CA -0.679 61.395 62.100 -0.042 0.000 1.122 42 T CB 0.003 68.840 68.868 -0.052 0.000 0.972 42 T HN 0.839 nan 8.240 nan 0.000 0.545 43 D N 1.380 121.768 120.400 -0.020 0.000 2.398 43 D HA 0.357 4.998 4.640 0.001 0.000 0.264 43 D C 1.506 177.796 176.300 -0.018 0.000 1.263 43 D CA -0.343 53.649 54.000 -0.014 0.000 1.037 43 D CB -0.114 40.683 40.800 -0.006 0.000 1.101 43 D HN 0.586 nan 8.370 nan 0.000 0.551 44 A N -0.841 121.971 122.820 -0.013 0.000 2.125 44 A HA -0.119 4.201 4.320 0.001 0.000 0.219 44 A C 1.838 179.412 177.584 -0.017 0.000 1.156 44 A CA 0.859 52.887 52.037 -0.015 0.000 0.671 44 A CB -0.549 18.445 19.000 -0.011 0.000 0.794 44 A HN 0.494 nan 8.150 nan 0.000 0.459 45 R N -1.477 119.013 120.500 -0.017 0.000 2.427 45 R HA 0.124 4.464 4.340 0.001 0.000 0.262 45 R C 0.254 176.538 176.300 -0.028 0.000 0.943 45 R CA 0.313 56.401 56.100 -0.019 0.000 1.081 45 R CB -0.062 30.230 30.300 -0.014 0.000 1.166 45 R HN 0.487 nan 8.270 nan 0.000 0.534 46 N N 1.103 119.783 118.700 -0.033 0.000 2.818 46 N HA -0.165 4.576 4.740 0.001 0.000 0.250 46 N C -1.212 174.266 175.510 -0.052 0.000 1.108 46 N CA 0.692 53.714 53.050 -0.046 0.000 0.745 46 N CB -0.412 38.045 38.487 -0.051 0.000 1.104 46 N HN 0.226 nan 8.380 nan 0.000 0.557 47 R N -0.116 120.362 120.500 -0.038 0.000 2.854 47 R HA 0.729 5.070 4.340 0.001 0.000 0.271 47 R C -0.265 176.022 176.300 -0.022 0.000 0.996 47 R CA -0.814 55.267 56.100 -0.032 0.000 0.961 47 R CB 1.540 31.834 30.300 -0.011 0.000 1.182 47 R HN 0.141 nan 8.270 nan 0.000 0.479 48 I N 1.201 121.761 120.570 -0.016 0.000 2.730 48 I HA 0.255 4.426 4.170 0.001 0.000 0.298 48 I C -0.493 175.655 176.117 0.051 0.000 1.089 48 I CA -0.819 60.484 61.300 0.006 0.000 1.041 48 I CB 2.550 40.539 38.000 -0.019 0.000 1.235 48 I HN 0.289 nan 8.210 nan 0.000 0.423 49 Q N 5.797 125.651 119.800 0.089 0.000 2.316 49 Q HA 0.641 4.981 4.340 0.001 0.000 0.264 49 Q C -1.378 174.722 176.000 0.166 0.000 0.987 49 Q CA -0.709 55.198 55.803 0.174 0.000 0.852 49 Q CB 2.937 31.784 28.738 0.182 0.000 1.287 49 Q HN 0.476 nan 8.270 nan 0.000 0.448 50 L N 2.452 123.801 121.223 0.210 0.000 2.372 50 L HA 0.423 4.763 4.340 0.001 0.000 0.274 50 L C -0.061 176.990 176.870 0.301 0.000 0.988 50 L CA -0.709 54.257 54.840 0.210 0.000 0.833 50 L CB 1.995 44.116 42.059 0.103 0.000 1.236 50 L HN 0.638 nan 8.230 nan 0.000 0.410 51 T N 1.065 115.780 114.554 0.269 0.000 2.795 51 T HA 0.679 5.029 4.350 0.001 0.000 0.282 51 T C -0.277 174.557 174.700 0.222 0.000 0.980 51 T CA -0.563 61.677 62.100 0.234 0.000 1.012 51 T CB 1.183 70.118 68.868 0.111 0.000 0.936 51 T HN 0.319 nan 8.240 nan 0.000 0.457 52 I N 2.855 123.524 120.570 0.164 0.000 2.312 52 I HA 0.690 4.861 4.170 0.001 0.000 0.290 52 I C 0.801 176.864 176.117 -0.090 0.000 1.008 52 I CA -0.513 60.809 61.300 0.037 0.000 1.226 52 I CB 1.117 39.141 38.000 0.040 0.000 1.371 52 I HN 1.012 nan 8.210 nan 0.000 0.468 53 G N 3.925 112.637 108.800 -0.147 0.000 2.559 53 G HA2 0.703 4.664 3.960 0.001 0.000 0.291 53 G HA3 0.703 4.664 3.960 0.001 0.000 0.291 53 G C -1.897 172.893 174.900 -0.183 0.000 1.424 53 G CA -0.625 44.356 45.100 -0.197 0.000 0.786 53 G HN 0.710 nan 8.290 nan 0.000 0.485 54 A N -1.008 121.707 122.820 -0.175 0.000 2.306 54 A HA 0.971 5.291 4.320 0.001 0.000 0.314 54 A C 0.626 178.254 177.584 0.072 0.000 1.164 54 A CA 0.454 52.496 52.037 0.008 0.000 0.822 54 A CB 1.265 20.273 19.000 0.014 0.000 1.130 54 A HN 2.074 nan 8.150 nan 0.000 0.496 55 G N 0.078 108.962 108.800 0.140 0.000 2.871 55 G HA2 0.578 4.538 3.960 0.001 0.000 0.282 55 G HA3 0.578 4.538 3.960 0.001 0.000 0.282 55 G C -1.490 173.478 174.900 0.114 0.000 1.212 55 G CA -0.364 44.796 45.100 0.099 0.000 0.812 55 G HN 0.661 nan 8.290 nan 0.000 0.547 56 Q N -0.333 119.513 119.800 0.075 0.000 2.372 56 Q HA 0.690 5.030 4.340 0.001 0.000 0.273 56 Q C -1.212 174.791 176.000 0.005 0.000 1.078 56 Q CA -0.518 55.318 55.803 0.055 0.000 0.806 56 Q CB 2.349 31.106 28.738 0.032 0.000 1.332 56 Q HN 0.450 nan 8.270 nan 0.000 0.435 57 S N 0.163 115.837 115.700 -0.044 0.000 2.632 57 S HA 0.661 5.131 4.470 0.001 0.000 0.289 57 S C -0.841 173.510 174.600 -0.415 0.000 1.115 57 S CA -0.574 57.473 58.200 -0.255 0.000 0.889 57 S CB 2.035 65.023 63.200 -0.353 0.000 1.116 57 S HN 0.470 nan 8.310 nan 0.000 0.486 58 T N 2.232 116.437 114.554 -0.581 0.000 2.792 58 T HA 0.658 5.008 4.350 0.001 0.000 0.280 58 T C -1.394 172.865 174.700 -0.734 0.000 0.990 58 T CA -0.227 61.590 62.100 -0.472 0.000 0.960 58 T CB 0.107 68.838 68.868 -0.229 0.000 0.939 58 T HN 0.359 nan 8.240 nan 0.000 0.439 59 F N 0.836 120.713 119.950 -0.121 0.000 2.507 59 F HA 0.560 5.088 4.527 0.002 0.000 0.328 59 F C 1.109 176.792 175.800 -0.195 0.000 1.136 59 F CA -0.990 56.897 58.000 -0.187 0.000 0.930 59 F CB 1.585 40.334 39.000 -0.418 0.000 1.166 59 F HN 0.808 nan 8.300 nan 0.000 0.436 60 G N 1.642 110.464 108.800 0.038 0.000 2.356 60 G HA2 0.093 4.054 3.960 0.001 0.000 0.296 60 G HA3 0.093 4.054 3.960 0.001 0.000 0.296 60 G C 1.124 176.013 174.900 -0.019 0.000 1.022 60 G CA 0.683 45.785 45.100 0.003 0.000 0.961 60 G HN 1.955 nan 8.290 nan 0.000 0.510 61 G N -1.650 107.133 108.800 -0.029 0.000 2.184 61 G HA2 -0.273 3.687 3.960 0.001 0.000 0.264 61 G HA3 -0.273 3.687 3.960 0.001 0.000 0.264 61 G C 0.252 175.131 174.900 -0.035 0.000 0.975 61 G CA 1.185 46.266 45.100 -0.032 0.000 0.642 61 G HN 1.145 nan 8.290 nan 0.000 0.536 62 K N 1.295 121.669 120.400 -0.043 0.000 2.376 62 K HA 0.547 4.868 4.320 0.001 0.000 0.257 62 K C 0.473 177.057 176.600 -0.027 0.000 0.939 62 K CA -0.107 56.162 56.287 -0.029 0.000 0.809 62 K CB 1.712 34.196 32.500 -0.027 0.000 1.121 62 K HN 0.281 nan 8.250 nan 0.000 0.425 63 T N -0.585 113.963 114.554 -0.011 0.000 2.913 63 T HA 0.596 4.947 4.350 0.001 0.000 0.297 63 T C 0.009 174.758 174.700 0.081 0.000 1.029 63 T CA -0.790 61.309 62.100 -0.001 0.000 1.104 63 T CB 1.280 70.149 68.868 0.002 0.000 0.964 63 T HN 0.578 nan 8.240 nan 0.000 0.532 64 A N 1.991 124.888 122.820 0.129 0.000 2.486 64 A HA 0.643 4.964 4.320 0.001 0.000 0.300 64 A C 0.168 177.872 177.584 0.201 0.000 1.048 64 A CA -1.003 51.179 52.037 0.242 0.000 0.696 64 A CB 1.279 20.581 19.000 0.503 0.000 1.278 64 A HN 0.850 nan 8.150 nan 0.000 0.405 65 T N 2.849 117.509 114.554 0.177 0.000 2.853 65 T HA 0.471 4.822 4.350 0.001 0.000 0.298 65 T C 0.577 175.383 174.700 0.176 0.000 0.978 65 T CA 1.059 63.260 62.100 0.168 0.000 1.152 65 T CB -0.187 68.772 68.868 0.153 0.000 0.914 65 T HN 1.038 nan 8.240 nan 0.000 0.539 66 T N 0.300 114.980 114.554 0.211 0.000 2.901 66 T HA 0.695 5.045 4.350 0.001 0.000 0.293 66 T C -1.529 173.383 174.700 0.353 0.000 1.084 66 T CA -1.069 61.150 62.100 0.198 0.000 1.008 66 T CB 1.349 70.369 68.868 0.253 0.000 1.170 66 T HN 0.459 nan 8.240 nan 0.000 0.509 67 W N 0.111 121.414 121.300 0.006 0.000 2.666 67 W HA 0.800 5.461 4.660 0.002 0.000 0.334 67 W C 0.326 176.791 176.519 -0.089 0.000 1.051 67 W CA -0.990 56.320 57.345 -0.059 0.000 1.224 67 W CB 1.918 31.310 29.460 -0.113 0.000 1.405 67 W HN 1.243 nan 8.180 nan 0.000 0.513 68 G N 0.809 109.660 108.800 0.086 0.000 2.695 68 G HA2 0.616 4.577 3.960 0.001 0.000 0.290 68 G HA3 0.616 4.577 3.960 0.001 0.000 0.290 68 G C -2.517 172.322 174.900 -0.102 0.000 1.410 68 G CA -0.784 44.313 45.100 -0.006 0.000 0.844 68 G HN 0.153 nan 8.290 nan 0.000 0.478 69 Y N 0.763 121.159 120.300 0.161 0.000 2.326 69 Y HA 0.306 4.857 4.550 0.001 0.000 0.337 69 Y C 0.768 176.765 175.900 0.162 0.000 1.023 69 Y CA -0.870 57.339 58.100 0.183 0.000 1.143 69 Y CB 1.360 39.993 38.460 0.288 0.000 1.183 69 Y HN 0.502 nan 8.280 nan 0.000 0.485 70 N N 1.725 120.591 118.700 0.276 0.000 2.714 70 N HA -0.159 4.581 4.740 0.001 0.000 0.252 70 N C -0.062 175.536 175.510 0.148 0.000 1.014 70 N CA 1.364 54.525 53.050 0.185 0.000 0.735 70 N CB -0.928 37.674 38.487 0.192 0.000 0.924 70 N HN 1.122 nan 8.380 nan 0.000 0.540 71 G N -1.235 107.638 108.800 0.122 0.000 2.356 71 G HA2 0.031 3.992 3.960 0.001 0.000 0.288 71 G HA3 0.031 3.992 3.960 0.001 0.000 0.288 71 G C 0.196 175.151 174.900 0.092 0.000 1.302 71 G CA -0.282 44.878 45.100 0.100 0.000 0.887 71 G HN 0.064 nan 8.290 nan 0.000 0.521 72 N N -1.004 117.749 118.700 0.087 0.000 2.416 72 N HA 0.141 4.882 4.740 0.001 0.000 0.177 72 N C 0.273 175.859 175.510 0.127 0.000 1.036 72 N CA 1.013 54.120 53.050 0.095 0.000 0.901 72 N CB 0.464 38.994 38.487 0.071 0.000 0.976 72 N HN 0.523 nan 8.380 nan 0.000 0.444 73 L N -0.096 121.203 121.223 0.127 0.000 2.545 73 L HA 0.282 4.623 4.340 0.001 0.000 0.258 73 L C -0.204 176.755 176.870 0.148 0.000 0.942 73 L CA -0.414 54.517 54.840 0.151 0.000 0.855 73 L CB 1.134 43.299 42.059 0.177 0.000 1.374 73 L HN -0.003 nan 8.230 nan 0.000 0.411 74 L N 1.843 123.154 121.223 0.146 0.000 6.706 74 L HA -0.052 4.289 4.340 0.001 0.000 0.053 74 L C 0.603 177.602 176.870 0.216 0.000 1.950 74 L CA 1.461 56.396 54.840 0.159 0.000 1.620 74 L CB -1.703 40.445 42.059 0.147 0.000 2.781 74 L HN 1.108 nan 8.230 nan 0.000 1.068 75 G N -1.987 106.945 108.800 0.221 0.000 2.356 75 G HA2 0.550 4.510 3.960 0.001 0.000 0.294 75 G HA3 0.550 4.510 3.960 0.001 0.000 0.294 75 G C -3.190 171.854 174.900 0.240 0.000 1.423 75 G CA -0.077 45.201 45.100 0.296 0.000 0.806 75 G HN 0.463 nan 8.290 nan 0.000 0.527 76 P HA 0.533 nan 4.420 nan 0.000 0.277 76 P C -0.424 177.047 177.300 0.285 0.000 1.271 76 P CA -0.176 63.081 63.100 0.263 0.000 0.795 76 P CB 1.432 33.274 31.700 0.236 0.000 1.101 77 A N 1.143 124.099 122.820 0.227 0.000 2.294 77 A HA 0.386 4.707 4.320 0.001 0.000 0.316 77 A C 0.003 177.636 177.584 0.083 0.000 1.359 77 A CA -0.615 51.528 52.037 0.177 0.000 0.956 77 A CB -0.397 18.655 19.000 0.087 0.000 1.155 77 A HN 0.309 nan 8.150 nan 0.000 0.544 78 V N 3.740 123.774 119.914 0.200 0.000 2.470 78 V HA 0.087 4.208 4.120 0.001 0.000 0.276 78 V C 0.708 176.798 176.094 -0.007 0.000 1.040 78 V CA 0.107 62.462 62.300 0.092 0.000 1.008 78 V CB 0.755 32.658 31.823 0.133 0.000 0.990 78 V HN 0.852 nan 8.190 nan 0.000 0.477 79 K N 5.847 126.197 120.400 -0.084 0.000 2.227 79 K HA 0.635 4.955 4.320 0.001 0.000 0.280 79 K C -1.063 175.474 176.600 -0.106 0.000 1.041 79 K CA -0.444 55.774 56.287 -0.115 0.000 0.905 79 K CB 0.659 33.065 32.500 -0.157 0.000 1.068 79 K HN 0.597 nan 8.250 nan 0.000 0.470 80 L N 3.172 124.335 121.223 -0.099 0.000 2.333 80 L HA 0.453 4.793 4.340 0.001 0.000 0.263 80 L C -0.724 176.092 176.870 -0.091 0.000 1.014 80 L CA -1.095 53.677 54.840 -0.115 0.000 0.820 80 L CB 2.389 44.364 42.059 -0.139 0.000 1.352 80 L HN 0.633 nan 8.230 nan 0.000 0.421 81 Q N 1.116 120.861 119.800 -0.091 0.000 2.323 81 Q HA 0.399 4.740 4.340 0.001 0.000 0.271 81 Q C -0.981 174.976 176.000 -0.072 0.000 1.048 81 Q CA -0.818 54.942 55.803 -0.071 0.000 0.792 81 Q CB 3.182 31.882 28.738 -0.063 0.000 1.280 81 Q HN 0.372 nan 8.270 nan 0.000 0.441 82 R N 0.601 121.064 120.500 -0.060 0.000 2.538 82 R HA 0.154 4.495 4.340 0.001 0.000 0.282 82 R C 0.759 177.027 176.300 -0.053 0.000 1.009 82 R CA 1.818 57.883 56.100 -0.059 0.000 1.063 82 R CB -0.084 30.186 30.300 -0.050 0.000 0.945 82 R HN 0.960 nan 8.270 nan 0.000 0.414 83 G N 2.721 111.488 108.800 -0.056 0.000 2.176 83 G HA2 -0.280 3.680 3.960 0.001 0.000 0.253 83 G HA3 -0.280 3.680 3.960 0.001 0.000 0.253 83 G C -0.244 174.624 174.900 -0.054 0.000 0.979 83 G CA 0.475 45.546 45.100 -0.048 0.000 0.641 83 G HN 0.564 nan 8.290 nan 0.000 0.530 84 K N -0.173 120.186 120.400 -0.068 0.000 2.352 84 K HA 0.824 5.144 4.320 0.001 0.000 0.240 84 K C -0.202 176.339 176.600 -0.100 0.000 1.017 84 K CA -0.243 55.999 56.287 -0.075 0.000 0.851 84 K CB 2.210 34.668 32.500 -0.071 0.000 1.261 84 K HN 0.565 nan 8.250 nan 0.000 0.451 85 A N 0.784 123.543 122.820 -0.102 0.000 2.355 85 A HA 0.674 4.995 4.320 0.001 0.000 0.324 85 A C -0.844 176.659 177.584 -0.135 0.000 1.117 85 A CA -0.702 51.259 52.037 -0.127 0.000 0.785 85 A CB 1.120 20.053 19.000 -0.111 0.000 1.254 85 A HN 0.453 nan 8.150 nan 0.000 0.453 86 V N -0.554 119.254 119.914 -0.175 0.000 2.588 86 V HA 0.799 4.920 4.120 0.001 0.000 0.304 86 V C -0.324 175.661 176.094 -0.182 0.000 1.042 86 V CA -0.398 61.799 62.300 -0.172 0.000 0.877 86 V CB 1.305 33.005 31.823 -0.205 0.000 0.996 86 V HN 0.730 nan 8.190 nan 0.000 0.425 87 T N 4.296 118.770 114.554 -0.133 0.000 2.767 87 T HA 0.606 4.956 4.350 0.001 0.000 0.284 87 T C -0.218 174.421 174.700 -0.102 0.000 0.973 87 T CA -0.251 61.778 62.100 -0.119 0.000 0.996 87 T CB 1.308 70.124 68.868 -0.086 0.000 0.927 87 T HN 0.723 nan 8.240 nan 0.000 0.456 88 V N 4.336 124.188 119.914 -0.104 0.000 2.370 88 V HA 0.310 4.431 4.120 0.001 0.000 0.283 88 V C -0.239 175.827 176.094 -0.047 0.000 1.023 88 V CA -0.988 61.279 62.300 -0.055 0.000 0.857 88 V CB 1.467 33.282 31.823 -0.014 0.000 0.985 88 V HN 0.795 nan 8.190 nan 0.000 0.443 89 D N 5.531 125.911 120.400 -0.034 0.000 2.347 89 D HA 0.471 5.112 4.640 0.001 0.000 0.235 89 D C -0.269 175.928 176.300 -0.172 0.000 1.149 89 D CA 0.111 54.035 54.000 -0.127 0.000 0.850 89 D CB 1.836 42.623 40.800 -0.022 0.000 1.061 89 D HN 0.371 nan 8.370 nan 0.000 0.487 90 I N 2.602 122.990 120.570 -0.304 0.000 2.354 90 I HA 0.231 4.402 4.170 0.001 0.000 0.292 90 I C -0.761 175.160 176.117 -0.327 0.000 0.989 90 I CA -0.880 60.322 61.300 -0.163 0.000 1.188 90 I CB 0.876 38.832 38.000 -0.073 0.000 1.342 90 I HN 0.151 nan 8.210 nan 0.000 0.457 91 Y N 4.260 124.581 120.300 0.036 0.000 2.338 91 Y HA 0.296 4.847 4.550 0.001 0.000 0.328 91 Y C 0.171 176.079 175.900 0.014 0.000 0.965 91 Y CA -0.941 57.170 58.100 0.020 0.000 1.208 91 Y CB 0.948 39.417 38.460 0.016 0.000 1.132 91 Y HN 0.467 nan 8.280 nan 0.000 0.469 92 N N 3.171 121.929 118.700 0.097 0.000 2.402 92 N HA 0.080 4.821 4.740 0.001 0.000 0.252 92 N C 0.029 175.539 175.510 0.001 0.000 1.118 92 N CA 0.137 53.204 53.050 0.029 0.000 0.945 92 N CB 0.700 39.182 38.487 -0.008 0.000 1.147 92 N HN 0.713 nan 8.380 nan 0.000 0.495 93 Q N 2.599 122.377 119.800 -0.036 0.000 2.220 93 Q HA 0.232 4.573 4.340 0.001 0.000 0.205 93 Q C -0.054 175.852 176.000 -0.158 0.000 0.865 93 Q CA -0.100 55.662 55.803 -0.069 0.000 0.960 93 Q CB 0.507 29.215 28.738 -0.051 0.000 1.097 93 Q HN 0.545 nan 8.270 nan 0.000 0.493 94 L N 0.215 121.295 121.223 -0.238 0.000 2.439 94 L HA 0.136 4.476 4.340 0.001 0.000 0.261 94 L C 1.828 178.569 176.870 -0.216 0.000 1.153 94 L CA -0.130 54.490 54.840 -0.366 0.000 0.808 94 L CB 0.658 42.352 42.059 -0.608 0.000 1.126 94 L HN 0.142 nan 8.230 nan 0.000 0.460 95 T N -2.740 111.699 114.554 -0.191 0.000 2.951 95 T HA -0.063 4.287 4.350 0.001 0.000 0.268 95 T C 0.501 175.159 174.700 -0.070 0.000 1.073 95 T CA 0.383 62.428 62.100 -0.091 0.000 1.134 95 T CB -0.265 68.578 68.868 -0.042 0.000 0.884 95 T HN 0.715 nan 8.240 nan 0.000 0.479 96 E N 0.941 121.081 120.200 -0.100 0.000 2.227 96 E HA 0.382 4.733 4.350 0.001 0.000 0.268 96 E C -0.949 175.619 176.600 -0.053 0.000 0.990 96 E CA -0.989 55.386 56.400 -0.043 0.000 0.856 96 E CB 1.258 30.970 29.700 0.020 0.000 1.159 96 E HN 0.333 nan 8.360 nan 0.000 0.401 97 E N 0.351 120.545 120.200 -0.010 0.000 2.436 97 E HA 0.071 4.422 4.350 0.001 0.000 0.262 97 E C -0.417 176.192 176.600 0.016 0.000 1.063 97 E CA 0.666 57.069 56.400 0.005 0.000 0.944 97 E CB 1.027 30.744 29.700 0.028 0.000 0.950 97 E HN 0.475 nan 8.360 nan 0.000 0.444 98 T N 0.258 114.826 114.554 0.024 0.000 2.762 98 T HA 0.472 4.823 4.350 0.001 0.000 0.301 98 T C -1.285 173.454 174.700 0.066 0.000 1.299 98 T CA -0.427 61.705 62.100 0.054 0.000 1.005 98 T CB 1.722 70.615 68.868 0.042 0.000 1.377 98 T HN 0.593 nan 8.240 nan 0.000 0.504 99 T N 0.110 114.719 114.554 0.092 0.000 2.883 99 T HA 0.752 5.102 4.350 0.001 0.000 0.296 99 T C -1.413 173.329 174.700 0.071 0.000 1.117 99 T CA -0.818 61.331 62.100 0.081 0.000 1.006 99 T CB 1.498 70.426 68.868 0.101 0.000 1.191 99 T HN 0.582 nan 8.240 nan 0.000 0.508 100 L N 2.412 123.628 121.223 -0.010 0.000 2.377 100 L HA 0.525 4.866 4.340 0.001 0.000 0.270 100 L C -1.119 175.550 176.870 -0.335 0.000 0.991 100 L CA -0.765 53.964 54.840 -0.184 0.000 0.851 100 L CB 0.871 42.749 42.059 -0.302 0.000 1.218 100 L HN 0.983 nan 8.230 nan 0.000 0.420 101 H N 3.384 122.197 119.070 -0.428 0.000 2.458 101 H HA 0.367 4.924 4.556 0.001 0.000 0.330 101 H C -1.572 173.389 175.328 -0.612 0.000 1.111 101 H CA -0.406 55.402 56.048 -0.401 0.000 1.245 101 H CB 0.892 30.544 29.762 -0.182 0.000 1.456 101 H HN 0.440 nan 8.280 nan 0.000 0.488 102 W N 5.363 126.239 121.300 -0.707 0.000 2.228 102 W HA 0.185 4.846 4.660 0.001 0.000 0.364 102 W C -0.074 175.957 176.519 -0.813 0.000 0.917 102 W CA -0.825 56.181 57.345 -0.566 0.000 1.513 102 W CB -0.333 28.947 29.460 -0.300 0.000 1.494 102 W HN 0.688 nan 8.180 nan 0.000 0.346 103 H N 1.813 120.357 119.070 -0.876 0.000 3.026 103 H HA 0.352 4.908 4.556 0.001 0.000 0.289 103 H C 1.419 176.682 175.328 -0.109 0.000 1.022 103 H CA 1.493 57.211 56.048 -0.551 0.000 1.477 103 H CB 0.371 29.724 29.762 -0.682 0.000 1.510 103 H HN 0.782 nan 8.280 nan 0.000 0.535 104 G N 3.739 112.619 108.800 0.133 0.000 2.213 104 G HA2 -0.264 3.697 3.960 0.001 0.000 0.226 104 G HA3 -0.264 3.697 3.960 0.001 0.000 0.226 104 G C -0.371 174.559 174.900 0.050 0.000 0.992 104 G CA -0.062 45.136 45.100 0.164 0.000 0.632 104 G HN 0.613 nan 8.290 nan 0.000 0.511 105 L N 1.990 123.227 121.223 0.023 0.000 2.305 105 L HA 0.543 4.883 4.340 0.001 0.000 0.281 105 L C 0.444 177.307 176.870 -0.011 0.000 1.085 105 L CA -0.303 54.531 54.840 -0.011 0.000 0.813 105 L CB 0.968 43.012 42.059 -0.025 0.000 1.157 105 L HN 0.268 nan 8.230 nan 0.000 0.436 106 E N 4.461 124.649 120.200 -0.019 0.000 1.924 106 E HA 0.357 4.708 4.350 0.001 0.000 0.261 106 E C -0.821 175.756 176.600 -0.038 0.000 1.088 106 E CA -0.246 56.188 56.400 0.055 0.000 0.909 106 E CB 0.493 30.242 29.700 0.083 0.000 1.112 106 E HN 0.440 nan 8.360 nan 0.000 0.425 107 V N -0.027 119.848 119.914 -0.065 0.000 3.040 107 V HA 0.626 4.746 4.120 0.001 0.000 0.312 107 V C -2.755 173.313 176.094 -0.044 0.000 1.115 107 V CA -3.309 58.827 62.300 -0.274 0.000 0.998 107 V CB 1.707 33.422 31.823 -0.180 0.000 1.042 107 V HN 0.204 nan 8.190 nan 0.000 0.433 108 P HA 0.195 nan 4.420 nan 0.000 0.268 108 P C 1.167 178.463 177.300 -0.007 0.000 1.208 108 P CA 0.788 63.905 63.100 0.028 0.000 0.777 108 P CB 0.699 32.367 31.700 -0.052 0.000 0.875 109 G N 1.685 110.328 108.800 -0.261 0.000 2.503 109 G HA2 -0.316 3.645 3.960 0.001 0.000 0.221 109 G HA3 -0.316 3.645 3.960 0.001 0.000 0.221 109 G C 1.378 176.192 174.900 -0.143 0.000 1.131 109 G CA 0.771 45.643 45.100 -0.380 0.000 0.756 109 G HN 0.464 nan 8.290 nan 0.000 0.572 110 E N -0.463 119.634 120.200 -0.173 0.000 2.147 110 E HA -0.142 4.209 4.350 0.001 0.000 0.199 110 E C 2.583 179.031 176.600 -0.253 0.000 1.005 110 E CA 1.558 57.765 56.400 -0.321 0.000 0.810 110 E CB -0.097 29.447 29.700 -0.261 0.000 0.736 110 E HN 0.523 nan 8.360 nan 0.000 0.460 111 V N -2.547 117.301 119.914 -0.109 0.000 3.427 111 V HA 0.224 4.344 4.120 0.001 0.000 0.305 111 V C 1.141 177.306 176.094 0.118 0.000 1.412 111 V CA 0.506 62.788 62.300 -0.029 0.000 1.086 111 V CB 0.557 32.335 31.823 -0.075 0.000 0.964 111 V HN -0.038 nan 8.190 nan 0.000 0.439 112 D N 2.279 122.765 120.400 0.144 0.000 2.269 112 D HA 0.121 4.762 4.640 0.001 0.000 0.208 112 D C 1.802 178.299 176.300 0.328 0.000 0.963 112 D CA 1.565 55.744 54.000 0.300 0.000 0.864 112 D CB -0.177 40.840 40.800 0.361 0.000 0.936 112 D HN 0.775 nan 8.370 nan 0.000 0.505 113 G N -0.568 108.341 108.800 0.182 0.000 2.221 113 G HA2 -0.177 3.783 3.960 0.001 0.000 0.265 113 G HA3 -0.177 3.783 3.960 0.001 0.000 0.265 113 G C 0.669 175.620 174.900 0.085 0.000 1.041 113 G CA 0.327 45.502 45.100 0.126 0.000 0.807 113 G HN 0.643 nan 8.290 nan 0.000 0.502 114 G N -0.016 108.782 108.800 -0.003 0.000 2.525 114 G HA2 0.583 4.544 3.960 0.001 0.000 0.276 114 G HA3 0.583 4.544 3.960 0.001 0.000 0.276 114 G C -0.153 174.694 174.900 -0.089 0.000 1.388 114 G CA -0.003 44.958 45.100 -0.232 0.000 1.050 114 G HN 0.155 nan 8.290 nan 0.000 0.520 115 P HA -0.082 nan 4.420 nan 0.000 0.225 115 P C 1.168 178.487 177.300 0.032 0.000 1.148 115 P CA 1.155 64.270 63.100 0.025 0.000 0.779 115 P CB 0.200 31.924 31.700 0.041 0.000 0.780 116 Q N -0.613 119.185 119.800 -0.004 0.000 2.432 116 Q HA 0.103 4.444 4.340 0.001 0.000 0.205 116 Q C 1.559 177.597 176.000 0.063 0.000 0.945 116 Q CA 0.505 56.297 55.803 -0.017 0.000 0.924 116 Q CB -0.264 28.402 28.738 -0.120 0.000 1.016 116 Q HN 0.204 nan 8.270 nan 0.000 0.503 117 G N 1.082 109.939 108.800 0.096 0.000 3.717 117 G HA2 0.201 4.161 3.960 0.001 0.000 0.258 117 G HA3 0.201 4.161 3.960 0.001 0.000 0.258 117 G C -0.010 174.932 174.900 0.070 0.000 1.088 117 G CA -0.400 44.766 45.100 0.110 0.000 1.737 117 G HN 0.067 nan 8.290 nan 0.000 0.648 118 I N 1.556 122.164 120.570 0.063 0.000 2.598 118 I HA 0.104 4.275 4.170 0.001 0.000 0.284 118 I C 0.466 176.601 176.117 0.030 0.000 1.140 118 I CA -0.347 60.981 61.300 0.047 0.000 1.420 118 I CB 0.601 38.624 38.000 0.039 0.000 1.387 118 I HN 0.155 nan 8.210 nan 0.000 0.553 119 I N 8.677 129.261 120.570 0.023 0.000 2.328 119 I HA 0.266 4.437 4.170 0.001 0.000 0.287 119 I C -2.175 173.943 176.117 0.002 0.000 1.012 119 I CA -1.899 59.404 61.300 0.005 0.000 1.195 119 I CB 1.291 39.291 38.000 0.000 0.000 1.350 119 I HN 0.268 nan 8.210 nan 0.000 0.464 120 P HA 0.126 nan 4.420 nan 0.000 0.269 120 P C -2.485 174.807 177.300 -0.012 0.000 1.215 120 P CA -1.174 61.924 63.100 -0.004 0.000 0.780 120 P CB -0.265 31.433 31.700 -0.003 0.000 0.898 121 P HA 0.005 nan 4.420 nan 0.000 0.261 121 P C 1.009 178.299 177.300 -0.016 0.000 1.183 121 P CA 1.466 64.547 63.100 -0.032 0.000 0.761 121 P CB -0.161 31.518 31.700 -0.034 0.000 0.785 122 G N 2.131 110.925 108.800 -0.011 0.000 2.184 122 G HA2 -0.178 3.782 3.960 0.001 0.000 0.264 122 G HA3 -0.178 3.782 3.960 0.001 0.000 0.264 122 G C 0.596 175.515 174.900 0.032 0.000 0.975 122 G CA -0.099 45.008 45.100 0.013 0.000 0.642 122 G HN 0.886 nan 8.290 nan 0.000 0.536 123 G N -0.589 108.221 108.800 0.017 0.000 2.476 123 G HA2 0.577 4.538 3.960 0.001 0.000 0.286 123 G HA3 0.577 4.538 3.960 0.001 0.000 0.286 123 G C -0.287 174.605 174.900 -0.013 0.000 1.177 123 G CA 0.116 45.218 45.100 0.004 0.000 0.870 123 G HN 0.529 nan 8.290 nan 0.000 0.528 124 K N 0.360 120.721 120.400 -0.064 0.000 2.324 124 K HA 0.577 4.897 4.320 0.001 0.000 0.253 124 K C -0.799 175.686 176.600 -0.191 0.000 0.932 124 K CA -0.856 55.300 56.287 -0.219 0.000 0.799 124 K CB 1.145 33.503 32.500 -0.237 0.000 1.154 124 K HN 0.368 nan 8.250 nan 0.000 0.425 125 R N 1.602 121.960 120.500 -0.237 0.000 2.604 125 R HA 0.354 4.695 4.340 0.001 0.000 0.281 125 R C -1.351 174.849 176.300 -0.167 0.000 1.020 125 R CA -0.829 55.180 56.100 -0.152 0.000 0.899 125 R CB 2.236 32.483 30.300 -0.088 0.000 1.205 125 R HN 0.667 nan 8.270 nan 0.000 0.450 126 S N 1.047 116.672 115.700 -0.125 0.000 2.482 126 S HA 0.652 5.123 4.470 0.001 0.000 0.303 126 S C -0.284 174.267 174.600 -0.081 0.000 1.091 126 S CA -0.778 57.358 58.200 -0.107 0.000 1.057 126 S CB 1.902 65.041 63.200 -0.101 0.000 1.031 126 S HN 0.403 nan 8.310 nan 0.000 0.485 127 V N 0.427 120.299 119.914 -0.070 0.000 2.789 127 V HA 0.788 4.909 4.120 0.001 0.000 0.311 127 V C -0.498 175.522 176.094 -0.123 0.000 1.073 127 V CA -0.633 61.619 62.300 -0.079 0.000 0.921 127 V CB 1.716 33.524 31.823 -0.024 0.000 1.009 127 V HN 0.684 nan 8.190 nan 0.000 0.426 128 T N 5.784 120.253 114.554 -0.141 0.000 2.771 128 T HA 0.636 4.987 4.350 0.001 0.000 0.281 128 T C -0.279 174.288 174.700 -0.222 0.000 0.982 128 T CA -0.229 61.770 62.100 -0.168 0.000 0.978 128 T CB 0.906 69.696 68.868 -0.130 0.000 0.930 128 T HN 0.649 nan 8.240 nan 0.000 0.447 129 L N 4.216 125.264 121.223 -0.291 0.000 2.262 129 L HA 0.425 4.766 4.340 0.001 0.000 0.288 129 L C 0.125 176.835 176.870 -0.267 0.000 1.035 129 L CA -0.882 53.743 54.840 -0.359 0.000 0.820 129 L CB 0.459 42.182 42.059 -0.560 0.000 1.204 129 L HN 0.467 nan 8.230 nan 0.000 0.424 130 N N 3.060 121.624 118.700 -0.226 0.000 2.602 130 N HA 0.184 4.925 4.740 0.001 0.000 0.238 130 N C -0.486 174.927 175.510 -0.161 0.000 1.084 130 N CA -0.155 52.795 53.050 -0.166 0.000 0.952 130 N CB 1.431 39.840 38.487 -0.131 0.000 1.244 130 N HN 0.205 nan 8.380 nan 0.000 0.512 131 V N 1.841 121.663 119.914 -0.153 0.000 2.455 131 V HA 0.133 4.254 4.120 0.001 0.000 0.273 131 V C 0.338 176.379 176.094 -0.088 0.000 1.045 131 V CA -0.166 62.051 62.300 -0.138 0.000 0.976 131 V CB 0.948 32.682 31.823 -0.148 0.000 0.993 131 V HN 0.457 nan 8.190 nan 0.000 0.475 132 D N 4.413 124.775 120.400 -0.063 0.000 2.586 132 D HA 0.361 5.002 4.640 0.001 0.000 0.254 132 D C -0.458 175.808 176.300 -0.056 0.000 1.248 132 D CA -0.313 53.662 54.000 -0.041 0.000 0.843 132 D CB 0.574 41.371 40.800 -0.005 0.000 1.332 132 D HN 0.760 nan 8.370 nan 0.000 0.523 133 Q N 0.242 119.989 119.800 -0.088 0.000 2.575 133 Q HA 0.608 4.948 4.340 0.001 0.000 0.290 133 Q C -3.041 172.883 176.000 -0.127 0.000 0.963 133 Q CA -1.994 53.726 55.803 -0.138 0.000 0.783 133 Q CB 1.604 30.252 28.738 -0.151 0.000 1.467 133 Q HN -0.076 nan 8.270 nan 0.000 0.402 134 P HA 0.112 nan 4.420 nan 0.000 0.270 134 P C -0.743 176.521 177.300 -0.060 0.000 1.223 134 P CA 0.120 63.160 63.100 -0.100 0.000 0.785 134 P CB 0.315 31.944 31.700 -0.117 0.000 0.923 135 A N 1.333 124.140 122.820 -0.023 0.000 2.565 135 A HA 0.410 4.731 4.320 0.001 0.000 0.237 135 A C 0.362 177.955 177.584 0.014 0.000 1.053 135 A CA 1.175 53.211 52.037 -0.002 0.000 0.755 135 A CB -1.068 17.941 19.000 0.014 0.000 0.980 135 A HN 0.655 nan 8.150 nan 0.000 0.506 136 A N 1.886 124.719 122.820 0.022 0.000 2.586 136 A HA 0.691 5.012 4.320 0.001 0.000 0.291 136 A C -0.324 177.297 177.584 0.061 0.000 1.062 136 A CA -0.366 51.695 52.037 0.039 0.000 0.666 136 A CB 0.595 19.609 19.000 0.023 0.000 1.281 136 A HN 0.979 nan 8.150 nan 0.000 0.421 137 T N 1.382 115.980 114.554 0.074 0.000 2.781 137 T HA 0.492 4.843 4.350 0.001 0.000 0.305 137 T C -0.039 174.733 174.700 0.120 0.000 1.001 137 T CA -0.094 62.068 62.100 0.102 0.000 0.950 137 T CB -0.354 68.571 68.868 0.095 0.000 0.955 137 T HN 0.707 nan 8.240 nan 0.000 0.471 138 C N 3.591 122.996 119.300 0.174 0.000 2.548 138 C HA 0.852 5.313 4.460 0.001 0.000 0.412 138 C C -0.300 174.933 174.990 0.404 0.000 1.588 138 C CA -0.704 58.475 59.018 0.268 0.000 1.861 138 C CB 0.922 28.791 27.740 0.215 0.000 1.983 138 C HN 0.982 nan 8.230 nan 0.000 0.497 139 W N 0.125 121.493 121.300 0.112 0.000 2.988 139 W HA 0.690 5.351 4.660 0.001 0.000 0.355 139 W C -2.038 174.586 176.519 0.174 0.000 1.233 139 W CA -1.794 55.612 57.345 0.102 0.000 1.176 139 W CB 0.391 29.835 29.460 -0.027 0.000 1.477 139 W HN 0.732 nan 8.180 nan 0.000 0.582 140 F N 0.583 120.509 119.950 -0.040 0.000 2.599 140 F HA 0.830 5.358 4.527 0.001 0.000 0.311 140 F C -0.948 174.667 175.800 -0.309 0.000 1.076 140 F CA -1.134 56.575 58.000 -0.484 0.000 0.937 140 F CB 1.772 40.303 39.000 -0.781 0.000 1.282 140 F HN 0.699 nan 8.300 nan 0.000 0.460 141 H N -1.084 117.844 119.070 -0.237 0.000 2.987 141 H HA 0.668 5.225 4.556 0.001 0.000 0.316 141 H C -3.564 171.791 175.328 0.045 0.000 1.380 141 H CA -2.184 53.816 56.048 -0.080 0.000 1.160 141 H CB 1.065 30.632 29.762 -0.326 0.000 1.865 141 H HN 0.431 nan 8.280 nan 0.000 0.521 142 P HA 0.152 nan 4.420 nan 0.000 0.274 142 P C -0.304 177.130 177.300 0.222 0.000 1.237 142 P CA 0.079 63.320 63.100 0.234 0.000 0.793 142 P CB 0.818 32.639 31.700 0.202 0.000 0.977 143 H N -0.248 118.885 119.070 0.105 0.000 2.750 143 H HA 0.143 4.699 4.556 0.001 0.000 0.239 143 H C 0.035 175.381 175.328 0.030 0.000 1.210 143 H CA -0.348 55.730 56.048 0.050 0.000 0.936 143 H CB 0.365 30.123 29.762 -0.007 0.000 2.074 143 H HN 0.368 nan 8.280 nan 0.000 0.622 144 Q N 1.332 121.222 119.800 0.149 0.000 2.286 144 Q HA -0.061 4.280 4.340 0.001 0.000 0.290 144 Q C -0.088 176.005 176.000 0.155 0.000 1.049 144 Q CA 0.271 56.155 55.803 0.135 0.000 0.923 144 Q CB 0.026 28.823 28.738 0.098 0.000 1.183 144 Q HN 0.488 nan 8.270 nan 0.000 0.383 145 H N 3.461 122.578 119.070 0.078 0.000 3.004 145 H HA 0.148 4.705 4.556 0.001 0.000 0.316 145 H C 0.978 176.352 175.328 0.076 0.000 1.014 145 H CA 0.884 56.990 56.048 0.097 0.000 1.454 145 H CB 0.225 30.078 29.762 0.151 0.000 1.472 145 H HN 1.025 nan 8.280 nan 0.000 0.571 146 G N 4.637 113.358 108.800 -0.133 0.000 2.212 146 G HA2 -0.314 3.647 3.960 0.001 0.000 0.266 146 G HA3 -0.314 3.647 3.960 0.001 0.000 0.266 146 G C 0.745 175.602 174.900 -0.073 0.000 0.978 146 G CA 0.715 45.706 45.100 -0.183 0.000 0.632 146 G HN 0.680 nan 8.290 nan 0.000 0.537 147 K N -0.539 119.832 120.400 -0.048 0.000 2.533 147 K HA 0.204 4.525 4.320 0.001 0.000 0.202 147 K C 1.725 178.260 176.600 -0.107 0.000 1.096 147 K CA 0.487 56.734 56.287 -0.066 0.000 1.056 147 K CB 0.491 32.973 32.500 -0.030 0.000 0.890 147 K HN 0.198 nan 8.250 nan 0.000 0.552 148 T N 0.662 115.156 114.554 -0.100 0.000 2.746 148 T HA -0.134 4.217 4.350 0.001 0.000 0.267 148 T C 1.945 176.514 174.700 -0.219 0.000 1.039 148 T CA 1.916 63.929 62.100 -0.145 0.000 1.142 148 T CB -0.230 68.503 68.868 -0.226 0.000 0.866 148 T HN 0.493 nan 8.240 nan 0.000 0.444 149 G N 1.314 109.983 108.800 -0.218 0.000 2.476 149 G HA2 -0.294 3.667 3.960 0.001 0.000 0.218 149 G HA3 -0.294 3.667 3.960 0.001 0.000 0.218 149 G C 1.569 175.992 174.900 -0.794 0.000 1.164 149 G CA 0.981 45.908 45.100 -0.288 0.000 0.768 149 G HN 0.430 nan 8.290 nan 0.000 0.560 150 R N 0.095 119.975 120.500 -1.032 0.000 2.081 150 R HA -0.069 4.272 4.340 0.001 0.000 0.235 150 R C 2.747 178.519 176.300 -0.879 0.000 1.131 150 R CA 1.647 56.895 56.100 -1.419 0.000 0.960 150 R CB -0.273 29.491 30.300 -0.892 0.000 0.856 150 R HN 0.463 nan 8.270 nan 0.000 0.436 151 Q N -0.343 119.172 119.800 -0.474 0.000 2.119 151 Q HA -0.104 4.236 4.340 0.001 0.000 0.201 151 Q C 2.188 178.053 176.000 -0.226 0.000 0.972 151 Q CA 1.544 57.211 55.803 -0.227 0.000 0.847 151 Q CB 0.105 28.899 28.738 0.093 0.000 0.903 151 Q HN 0.232 nan 8.270 nan 0.000 0.433 152 V N 1.193 120.970 119.914 -0.228 0.000 2.358 152 V HA -0.238 3.883 4.120 0.001 0.000 0.246 152 V C 2.361 178.313 176.094 -0.238 0.000 1.047 152 V CA 1.719 63.937 62.300 -0.137 0.000 1.035 152 V CB -0.983 30.795 31.823 -0.075 0.000 0.658 152 V HN 0.358 nan 8.190 nan 0.000 0.452 153 A N -0.432 122.095 122.820 -0.488 0.000 1.940 153 A HA -0.237 4.084 4.320 0.001 0.000 0.219 153 A C 2.152 179.424 177.584 -0.521 0.000 1.176 153 A CA 1.997 53.640 52.037 -0.658 0.000 0.631 153 A CB -0.460 17.675 19.000 -1.442 0.000 0.814 153 A HN 0.422 nan 8.150 nan 0.000 0.446 154 M N -1.929 117.288 119.600 -0.638 0.000 2.557 154 M HA 0.074 4.555 4.480 0.001 0.000 0.259 154 M C 1.568 177.671 176.300 -0.328 0.000 1.086 154 M CA 1.270 56.157 55.300 -0.688 0.000 1.096 154 M CB -0.593 31.098 32.600 -1.515 0.000 1.424 154 M HN 0.758 nan 8.290 nan 0.000 0.488 155 G N -0.182 108.522 108.800 -0.159 0.000 2.370 155 G HA2 -0.100 3.861 3.960 0.001 0.000 0.174 155 G HA3 -0.100 3.861 3.960 0.001 0.000 0.174 155 G C 0.019 174.947 174.900 0.047 0.000 1.002 155 G CA -0.630 44.480 45.100 0.016 0.000 0.730 155 G HN 0.322 nan 8.290 nan 0.000 0.497 156 L N 1.678 122.913 121.223 0.021 0.000 2.407 156 L HA 0.621 4.962 4.340 0.001 0.000 0.282 156 L C 0.528 177.519 176.870 0.200 0.000 1.110 156 L CA 0.441 55.265 54.840 -0.026 0.000 0.863 156 L CB 0.818 42.832 42.059 -0.074 0.000 1.207 156 L HN 0.469 nan 8.230 nan 0.000 0.454 157 A N 2.898 125.885 122.820 0.277 0.000 2.594 157 A HA 0.836 5.157 4.320 0.001 0.000 0.296 157 A C -0.577 177.013 177.584 0.010 0.000 1.061 157 A CA -0.098 52.100 52.037 0.268 0.000 0.689 157 A CB 1.635 20.845 19.000 0.349 0.000 1.280 157 A HN 0.654 nan 8.150 nan 0.000 0.406 158 G N -0.247 108.207 108.800 -0.577 0.000 2.725 158 G HA2 0.654 4.615 3.960 0.001 0.000 0.288 158 G HA3 0.654 4.615 3.960 0.001 0.000 0.288 158 G C -1.325 173.324 174.900 -0.418 0.000 1.399 158 G CA -0.702 43.901 45.100 -0.828 0.000 0.859 158 G HN 0.761 nan 8.290 nan 0.000 0.479 159 L N -0.550 120.681 121.223 0.014 0.000 2.332 159 L HA 0.753 5.093 4.340 0.001 0.000 0.269 159 L C -0.553 176.561 176.870 0.406 0.000 1.016 159 L CA -1.169 53.821 54.840 0.251 0.000 0.809 159 L CB 2.311 44.522 42.059 0.253 0.000 1.280 159 L HN 0.216 nan 8.230 nan 0.000 0.447 160 V N 1.981 122.106 119.914 0.351 0.000 2.525 160 V HA 0.338 4.458 4.120 0.001 0.000 0.299 160 V C -0.496 175.694 176.094 0.161 0.000 1.034 160 V CA -0.609 61.859 62.300 0.281 0.000 0.863 160 V CB 2.057 34.070 31.823 0.316 0.000 0.999 160 V HN 0.362 nan 8.190 nan 0.000 0.423 161 V N 6.589 126.547 119.914 0.073 0.000 2.313 161 V HA 0.467 4.588 4.120 0.001 0.000 0.278 161 V C -0.042 176.047 176.094 -0.007 0.000 1.017 161 V CA -0.258 62.059 62.300 0.029 0.000 0.823 161 V CB 1.315 33.099 31.823 -0.064 0.000 1.010 161 V HN 0.683 nan 8.190 nan 0.000 0.443 162 I N 4.880 125.455 120.570 0.007 0.000 2.331 162 I HA 0.421 4.591 4.170 0.001 0.000 0.292 162 I C 0.414 176.522 176.117 -0.016 0.000 0.998 162 I CA -0.237 61.050 61.300 -0.022 0.000 1.267 162 I CB 1.012 38.996 38.000 -0.027 0.000 1.386 162 I HN 0.556 nan 8.210 nan 0.000 0.476 163 E N 5.168 125.351 120.200 -0.029 0.000 2.222 163 E HA 0.478 4.829 4.350 0.001 0.000 0.267 163 E C -1.374 175.212 176.600 -0.024 0.000 0.963 163 E CA -0.748 55.641 56.400 -0.019 0.000 0.837 163 E CB 2.169 31.856 29.700 -0.022 0.000 1.183 163 E HN 0.626 nan 8.360 nan 0.000 0.403 164 D N -0.560 119.832 120.400 -0.013 0.000 2.664 164 D HA 0.114 4.755 4.640 0.001 0.000 0.292 164 D C -0.009 176.287 176.300 -0.006 0.000 1.214 164 D CA -0.526 53.465 54.000 -0.015 0.000 0.932 164 D CB 0.298 41.088 40.800 -0.016 0.000 1.420 164 D HN 0.106 nan 8.370 nan 0.000 0.471 165 D N -0.062 120.334 120.400 -0.006 0.000 2.104 165 D HA -0.178 4.463 4.640 0.001 0.000 0.194 165 D C 1.454 177.758 176.300 0.006 0.000 0.994 165 D CA 1.483 55.482 54.000 -0.001 0.000 0.830 165 D CB 0.032 40.831 40.800 -0.001 0.000 0.959 165 D HN 0.716 nan 8.370 nan 0.000 0.452 166 E N 0.535 120.740 120.200 0.009 0.000 2.038 166 E HA -0.178 4.172 4.350 0.001 0.000 0.195 166 E C 2.314 178.924 176.600 0.016 0.000 1.000 166 E CA 0.733 57.142 56.400 0.015 0.000 0.803 166 E CB -0.205 29.508 29.700 0.022 0.000 0.750 166 E HN 0.233 nan 8.360 nan 0.000 0.448 167 I N 0.429 121.009 120.570 0.017 0.000 2.315 167 I HA -0.225 3.945 4.170 0.001 0.000 0.248 167 I C 2.109 178.237 176.117 0.018 0.000 1.117 167 I CA 0.750 62.062 61.300 0.020 0.000 1.404 167 I CB 0.090 38.105 38.000 0.025 0.000 1.071 167 I HN 0.224 nan 8.210 nan 0.000 0.419 168 L N 1.238 122.470 121.223 0.015 0.000 2.265 168 L HA -0.191 4.150 4.340 0.001 0.000 0.215 168 L C 2.348 179.227 176.870 0.015 0.000 1.117 168 L CA 1.149 55.999 54.840 0.016 0.000 0.782 168 L CB -0.568 41.498 42.059 0.011 0.000 0.914 168 L HN 0.350 nan 8.230 nan 0.000 0.441 169 K N -0.032 120.376 120.400 0.013 0.000 2.426 169 K HA 0.005 4.326 4.320 0.001 0.000 0.193 169 K C 1.669 178.275 176.600 0.010 0.000 1.028 169 K CA 0.481 56.775 56.287 0.012 0.000 1.047 169 K CB 0.068 32.574 32.500 0.010 0.000 0.821 169 K HN 0.334 nan 8.250 nan 0.000 0.513 170 L N 0.572 121.800 121.223 0.009 0.000 2.291 170 L HA 0.038 4.379 4.340 0.001 0.000 0.214 170 L C 0.326 177.196 176.870 0.000 0.000 1.120 170 L CA 0.258 55.099 54.840 0.001 0.000 0.799 170 L CB -0.522 41.535 42.059 -0.004 0.000 0.925 170 L HN 0.172 nan 8.230 nan 0.000 0.446 171 M N -0.590 119.017 119.600 0.011 0.000 2.537 171 M HA -0.194 4.286 4.480 0.001 0.000 0.205 171 M C -0.073 176.236 176.300 0.014 0.000 0.450 171 M CA 0.828 56.140 55.300 0.019 0.000 0.553 171 M CB -2.727 29.886 32.600 0.021 0.000 2.046 171 M HN 0.093 nan 8.290 nan 0.000 0.797 172 L N 0.576 121.803 121.223 0.007 0.000 2.476 172 L HA 0.222 4.563 4.340 0.001 0.000 0.264 172 L C -1.237 175.658 176.870 0.041 0.000 1.224 172 L CA -1.483 53.356 54.840 -0.001 0.000 0.821 172 L CB -0.051 42.007 42.059 -0.001 0.000 1.101 172 L HN 0.033 nan 8.230 nan 0.000 0.488 173 P HA 0.000 nan 4.420 nan 0.000 0.264 173 P C -0.720 176.636 177.300 0.093 0.000 1.193 173 P CA 0.276 63.431 63.100 0.092 0.000 0.763 173 P CB 0.241 32.010 31.700 0.115 0.000 0.810 174 K N 0.881 121.344 120.400 0.105 0.000 2.603 174 K HA 0.157 4.477 4.320 0.001 0.000 0.195 174 K C -0.052 176.645 176.600 0.161 0.000 1.213 174 K CA -0.409 55.956 56.287 0.130 0.000 1.084 174 K CB 0.377 32.937 32.500 0.101 0.000 0.981 174 K HN 0.165 nan 8.250 nan 0.000 0.577 175 Q N 1.868 121.755 119.800 0.146 0.000 2.406 175 Q HA 0.059 4.400 4.340 0.001 0.000 0.242 175 Q C -1.089 175.029 176.000 0.197 0.000 1.036 175 Q CA -0.259 55.639 55.803 0.160 0.000 0.904 175 Q CB 0.603 29.410 28.738 0.115 0.000 1.244 175 Q HN 0.331 nan 8.270 nan 0.000 0.478 176 W N 2.843 124.171 121.300 0.047 0.000 2.347 176 W HA 0.062 4.723 4.660 0.001 0.000 0.333 176 W C 0.834 177.387 176.519 0.056 0.000 1.383 176 W CA 1.759 59.130 57.345 0.044 0.000 1.283 176 W CB 0.471 29.955 29.460 0.040 0.000 1.253 176 W HN 0.944 nan 8.180 nan 0.000 0.563 177 G N 4.212 112.743 108.800 -0.448 0.000 2.184 177 G HA2 -0.351 3.610 3.960 0.001 0.000 0.264 177 G HA3 -0.351 3.610 3.960 0.001 0.000 0.264 177 G C 0.389 175.317 174.900 0.046 0.000 0.975 177 G CA 0.664 45.611 45.100 -0.255 0.000 0.642 177 G HN 0.587 nan 8.290 nan 0.000 0.536 178 I N -0.304 120.304 120.570 0.064 0.000 3.818 178 I HA 0.232 4.403 4.170 0.001 0.000 0.242 178 I C 1.760 177.991 176.117 0.190 0.000 1.111 178 I CA 0.752 62.135 61.300 0.137 0.000 1.576 178 I CB 0.008 38.059 38.000 0.086 0.000 1.572 178 I HN 0.089 nan 8.210 nan 0.000 0.450 179 D N -1.257 119.208 120.400 0.110 0.000 2.433 179 D HA 0.050 4.691 4.640 0.001 0.000 0.211 179 D C -0.060 176.274 176.300 0.056 0.000 1.114 179 D CA 0.147 54.212 54.000 0.107 0.000 0.837 179 D CB 0.144 41.014 40.800 0.117 0.000 0.984 179 D HN 0.089 nan 8.370 nan 0.000 0.505 180 D N 0.777 121.177 120.400 -0.001 0.000 2.440 180 D HA 0.293 4.934 4.640 0.001 0.000 0.252 180 D C -1.513 174.618 176.300 -0.281 0.000 1.180 180 D CA -0.849 53.129 54.000 -0.036 0.000 0.894 180 D CB 1.504 42.367 40.800 0.105 0.000 1.111 180 D HN -0.092 nan 8.370 nan 0.000 0.544 181 V N 4.830 124.533 119.914 -0.353 0.000 2.531 181 V HA 0.706 4.827 4.120 0.001 0.000 0.301 181 V C -2.679 173.131 176.094 -0.474 0.000 1.034 181 V CA -2.262 59.691 62.300 -0.577 0.000 0.865 181 V CB 2.426 33.867 31.823 -0.637 0.000 0.995 181 V HN 0.369 nan 8.190 nan 0.000 0.424 182 P HA 0.250 nan 4.420 nan 0.000 0.276 182 P C -0.925 176.245 177.300 -0.217 0.000 1.235 182 P CA -0.003 62.934 63.100 -0.272 0.000 0.772 182 P CB 1.451 33.055 31.700 -0.160 0.000 0.871 183 V N 5.756 125.571 119.914 -0.165 0.000 2.340 183 V HA 0.291 4.412 4.120 0.001 0.000 0.277 183 V C 0.400 176.430 176.094 -0.106 0.000 1.017 183 V CA -0.393 61.819 62.300 -0.147 0.000 0.820 183 V CB 0.834 32.539 31.823 -0.198 0.000 1.028 183 V HN 0.420 nan 8.190 nan 0.000 0.436 184 I N 4.933 125.466 120.570 -0.060 0.000 2.291 184 I HA 0.352 4.523 4.170 0.001 0.000 0.290 184 I C -0.278 175.838 176.117 -0.001 0.000 1.050 184 I CA -0.449 60.819 61.300 -0.054 0.000 1.245 184 I CB 1.425 39.404 38.000 -0.035 0.000 1.405 184 I HN 0.254 nan 8.210 nan 0.000 0.478 185 V N 6.934 126.861 119.914 0.022 0.000 2.398 185 V HA 0.424 4.545 4.120 0.001 0.000 0.286 185 V C -0.146 175.969 176.094 0.035 0.000 1.026 185 V CA -0.464 61.890 62.300 0.090 0.000 0.868 185 V CB 1.290 33.262 31.823 0.247 0.000 0.982 185 V HN 0.718 nan 8.190 nan 0.000 0.443 186 Q N 2.798 122.622 119.800 0.040 0.000 2.340 186 Q HA 0.414 4.755 4.340 0.001 0.000 0.276 186 Q C -1.585 174.421 176.000 0.010 0.000 1.048 186 Q CA -0.912 54.901 55.803 0.017 0.000 0.832 186 Q CB 2.979 31.743 28.738 0.044 0.000 1.373 186 Q HN 0.882 nan 8.270 nan 0.000 0.409 187 D N 1.219 121.590 120.400 -0.048 0.000 2.277 187 D HA 0.497 5.138 4.640 0.001 0.000 0.250 187 D C -0.667 175.540 176.300 -0.154 0.000 1.032 187 D CA -0.470 53.473 54.000 -0.095 0.000 0.947 187 D CB 1.693 42.367 40.800 -0.210 0.000 1.159 187 D HN 0.269 nan 8.370 nan 0.000 0.460 188 K N -0.280 119.962 120.400 -0.263 0.000 2.508 188 K HA 0.326 4.647 4.320 0.001 0.000 0.260 188 K C -0.808 175.369 176.600 -0.704 0.000 0.949 188 K CA -0.986 54.981 56.287 -0.534 0.000 0.834 188 K CB 2.758 34.919 32.500 -0.565 0.000 1.365 188 K HN 0.501 nan 8.250 nan 0.000 0.437 189 K N 1.633 121.477 120.400 -0.928 0.000 2.206 189 K HA 0.495 4.815 4.320 0.001 0.000 0.264 189 K C -1.090 175.206 176.600 -0.506 0.000 0.967 189 K CA -0.599 55.332 56.287 -0.593 0.000 0.844 189 K CB 0.848 32.984 32.500 -0.606 0.000 1.099 189 K HN 0.209 nan 8.250 nan 0.000 0.441 190 F N 0.647 120.565 119.950 -0.053 0.000 2.522 190 F HA 0.313 4.840 4.527 0.001 0.000 0.324 190 F C 0.480 176.282 175.800 0.003 0.000 1.077 190 F CA -0.733 57.267 58.000 -0.000 0.000 0.944 190 F CB 2.228 41.223 39.000 -0.008 0.000 1.175 190 F HN 0.515 nan 8.300 nan 0.000 0.468 191 S N 0.707 116.533 115.700 0.210 0.000 2.608 191 S HA 0.330 4.801 4.470 0.001 0.000 0.261 191 S C 1.224 175.902 174.600 0.129 0.000 1.314 191 S CA -0.069 58.209 58.200 0.129 0.000 0.992 191 S CB 1.191 64.453 63.200 0.103 0.000 0.935 191 S HN 0.791 nan 8.310 nan 0.000 0.564 192 A N 1.367 124.235 122.820 0.080 0.000 2.024 192 A HA -0.157 4.163 4.320 0.001 0.000 0.220 192 A C 1.602 179.221 177.584 0.059 0.000 1.164 192 A CA 1.831 53.905 52.037 0.060 0.000 0.643 192 A CB -0.685 18.340 19.000 0.041 0.000 0.806 192 A HN 0.871 nan 8.150 nan 0.000 0.451 193 D N -2.267 118.175 120.400 0.070 0.000 2.349 193 D HA 0.247 4.887 4.640 0.001 0.000 0.224 193 D C 1.195 177.542 176.300 0.080 0.000 1.029 193 D CA 1.076 55.115 54.000 0.065 0.000 0.879 193 D CB -0.486 40.352 40.800 0.063 0.000 0.906 193 D HN 0.778 nan 8.370 nan 0.000 0.528 194 G N -0.552 108.311 108.800 0.104 0.000 2.213 194 G HA2 -0.247 3.713 3.960 0.001 0.000 0.236 194 G HA3 -0.247 3.713 3.960 0.001 0.000 0.236 194 G C 0.196 175.243 174.900 0.243 0.000 0.991 194 G CA -0.099 45.062 45.100 0.102 0.000 0.629 194 G HN 0.371 nan 8.290 nan 0.000 0.517 195 Q N 0.233 120.187 119.800 0.256 0.000 2.312 195 Q HA 0.567 4.908 4.340 0.001 0.000 0.236 195 Q C 0.968 177.176 176.000 0.347 0.000 0.965 195 Q CA -0.477 55.497 55.803 0.285 0.000 0.894 195 Q CB 1.090 29.925 28.738 0.163 0.000 1.225 195 Q HN 0.519 nan 8.270 nan 0.000 0.478 196 I N 1.510 122.220 120.570 0.233 0.000 2.618 196 I HA -0.095 4.075 4.170 0.001 0.000 0.284 196 I C 0.429 176.576 176.117 0.050 0.000 1.146 196 I CA 0.188 61.497 61.300 0.014 0.000 1.425 196 I CB 0.256 38.200 38.000 -0.094 0.000 1.383 196 I HN 0.379 nan 8.210 nan 0.000 0.562 197 D N 6.924 127.382 120.400 0.096 0.000 2.473 197 D HA 0.171 4.812 4.640 0.001 0.000 0.226 197 D C -1.348 175.106 176.300 0.257 0.000 1.089 197 D CA -0.223 53.853 54.000 0.127 0.000 0.883 197 D CB 0.278 41.127 40.800 0.081 0.000 1.029 197 D HN 0.310 nan 8.370 nan 0.000 0.517 198 Y N 3.946 124.223 120.300 -0.039 0.000 2.326 198 Y HA 0.363 4.914 4.550 0.002 0.000 0.331 198 Y C -1.129 174.686 175.900 -0.142 0.000 0.962 198 Y CA -0.661 57.307 58.100 -0.219 0.000 1.167 198 Y CB 1.088 39.153 38.460 -0.658 0.000 1.148 198 Y HN 0.244 nan 8.280 nan 0.000 0.463 199 Q N 6.662 126.197 119.800 -0.442 0.000 2.263 199 Q HA 0.223 4.564 4.340 0.001 0.000 0.266 199 Q C -2.097 173.691 176.000 -0.353 0.000 1.002 199 Q CA -0.970 54.687 55.803 -0.243 0.000 0.790 199 Q CB 1.741 30.416 28.738 -0.105 0.000 1.272 199 Q HN 0.812 nan 8.270 nan 0.000 0.435 200 L N 4.258 125.362 121.223 -0.199 0.000 2.583 200 L HA 0.216 4.556 4.340 0.001 0.000 0.239 200 L C -0.809 176.029 176.870 -0.053 0.000 1.347 200 L CA 0.174 54.940 54.840 -0.123 0.000 1.246 200 L CB -0.740 41.329 42.059 0.018 0.000 1.496 200 L HN 0.618 nan 8.230 nan 0.000 0.413 201 D N -0.738 119.622 120.400 -0.066 0.000 2.423 201 D HA 0.011 4.652 4.640 0.001 0.000 0.255 201 D C 1.420 177.719 176.300 -0.002 0.000 1.174 201 D CA -0.253 53.730 54.000 -0.027 0.000 1.008 201 D CB 0.591 41.371 40.800 -0.033 0.000 1.101 201 D HN -0.030 nan 8.370 nan 0.000 0.516 202 V N 0.151 120.071 119.914 0.011 0.000 2.278 202 V HA -0.350 3.771 4.120 0.001 0.000 0.251 202 V C 2.195 178.315 176.094 0.042 0.000 1.062 202 V CA 2.739 65.056 62.300 0.028 0.000 1.038 202 V CB -0.601 31.237 31.823 0.025 0.000 0.646 202 V HN 0.646 nan 8.190 nan 0.000 0.447 203 M N -0.262 119.357 119.600 0.032 0.000 2.099 203 M HA -0.108 4.372 4.480 0.001 0.000 0.262 203 M C 2.151 178.492 176.300 0.069 0.000 1.067 203 M CA 2.662 57.992 55.300 0.050 0.000 1.124 203 M CB -0.624 31.995 32.600 0.033 0.000 1.353 203 M HN 0.443 nan 8.290 nan 0.000 0.410 204 T N 0.344 114.915 114.554 0.029 0.000 2.759 204 T HA -0.106 4.245 4.350 0.001 0.000 0.269 204 T C 1.763 176.518 174.700 0.092 0.000 1.042 204 T CA 1.504 63.624 62.100 0.033 0.000 1.140 204 T CB -0.623 68.206 68.868 -0.065 0.000 0.864 204 T HN 0.529 nan 8.240 nan 0.000 0.455 205 A N 0.957 123.831 122.820 0.090 0.000 1.969 205 A HA 0.271 4.591 4.320 0.001 0.000 0.218 205 A C 2.499 180.229 177.584 0.243 0.000 1.169 205 A CA 1.661 53.787 52.037 0.147 0.000 0.635 205 A CB -0.741 18.321 19.000 0.104 0.000 0.810 205 A HN 0.516 nan 8.150 nan 0.000 0.445 206 A N -0.499 122.441 122.820 0.200 0.000 1.871 206 A HA 0.193 4.514 4.320 0.001 0.000 0.211 206 A C 2.184 179.965 177.584 0.328 0.000 1.207 206 A CA 1.610 53.789 52.037 0.237 0.000 0.620 206 A CB -0.833 18.252 19.000 0.140 0.000 0.860 206 A HN 1.073 nan 8.150 nan 0.000 0.450 207 V N -3.631 116.411 119.914 0.212 0.000 3.307 207 V HA 0.549 4.670 4.120 0.001 0.000 0.253 207 V C 1.029 177.195 176.094 0.121 0.000 1.149 207 V CA 0.717 63.114 62.300 0.162 0.000 1.112 207 V CB -0.873 31.043 31.823 0.156 0.000 0.777 207 V HN 1.774 nan 8.190 nan 0.000 0.464 208 G N -0.977 107.916 108.800 0.155 0.000 2.570 208 G HA2 -0.161 3.800 3.960 0.001 0.000 0.686 208 G HA3 -0.161 3.800 3.960 0.001 0.000 0.686 208 G C -1.191 173.872 174.900 0.272 0.000 1.257 208 G CA -0.341 44.855 45.100 0.161 0.000 0.846 208 G HN 0.975 nan 8.290 nan 0.000 0.627 209 W N 2.300 123.632 121.300 0.053 0.000 2.358 209 W HA 0.702 5.363 4.660 0.002 0.000 0.307 209 W C 0.129 176.685 176.519 0.062 0.000 1.203 209 W CA -0.683 56.639 57.345 -0.038 0.000 1.279 209 W CB 0.210 29.668 29.460 -0.002 0.000 1.264 209 W HN 0.701 nan 8.180 nan 0.000 0.474 210 F N 4.126 123.741 119.950 -0.558 0.000 2.643 210 F HA 0.985 5.512 4.527 -0.000 0.000 0.314 210 F C -0.090 175.250 175.800 -0.767 0.000 1.096 210 F CA -1.168 56.468 58.000 -0.607 0.000 0.953 210 F CB 1.034 39.813 39.000 -0.368 0.000 1.345 210 F HN 0.491 nan 8.300 nan 0.000 0.468 211 G N -0.200 108.312 108.800 -0.479 0.000 2.788 211 G HA2 0.411 4.372 3.960 0.001 0.000 0.293 211 G HA3 0.411 4.372 3.960 0.001 0.000 0.293 211 G C -1.457 173.453 174.900 0.017 0.000 1.392 211 G CA -0.340 44.518 45.100 -0.403 0.000 0.810 211 G HN 0.802 nan 8.290 nan 0.000 0.508 212 D N -1.327 119.112 120.400 0.066 0.000 2.369 212 D HA 0.152 4.793 4.640 0.001 0.000 0.211 212 D C 0.465 176.879 176.300 0.191 0.000 1.077 212 D CA 0.104 54.233 54.000 0.215 0.000 0.842 212 D CB 0.409 41.269 40.800 0.101 0.000 0.947 212 D HN 0.170 nan 8.370 nan 0.000 0.509 213 T N 1.113 115.775 114.554 0.179 0.000 2.792 213 T HA 0.460 4.811 4.350 0.001 0.000 0.280 213 T C -0.789 174.023 174.700 0.186 0.000 0.990 213 T CA -0.671 61.545 62.100 0.193 0.000 0.960 213 T CB 1.829 70.872 68.868 0.291 0.000 0.939 213 T HN -0.007 nan 8.240 nan 0.000 0.439 214 L N 4.594 125.928 121.223 0.185 0.000 2.307 214 L HA 0.665 5.005 4.340 0.001 0.000 0.284 214 L C -1.258 175.718 176.870 0.177 0.000 1.023 214 L CA -0.550 54.385 54.840 0.159 0.000 0.810 214 L CB 0.808 42.912 42.059 0.075 0.000 1.231 214 L HN 0.585 nan 8.230 nan 0.000 0.423 215 L N 3.918 125.231 121.223 0.150 0.000 2.346 215 L HA 0.663 5.003 4.340 0.001 0.000 0.274 215 L C -0.497 176.463 176.870 0.151 0.000 1.007 215 L CA -0.564 54.381 54.840 0.174 0.000 0.818 215 L CB 2.132 44.296 42.059 0.174 0.000 1.284 215 L HN 0.513 nan 8.230 nan 0.000 0.424 216 T N 1.293 115.939 114.554 0.154 0.000 2.930 216 T HA 0.238 4.588 4.350 0.001 0.000 0.313 216 T C -0.092 174.663 174.700 0.092 0.000 1.019 216 T CA -0.510 61.658 62.100 0.114 0.000 1.004 216 T CB 0.578 69.518 68.868 0.120 0.000 0.987 216 T HN 0.613 nan 8.240 nan 0.000 0.456 217 N N 2.147 120.890 118.700 0.072 0.000 2.721 217 N HA -0.235 4.505 4.740 0.001 0.000 0.249 217 N C 1.230 176.812 175.510 0.120 0.000 1.072 217 N CA 1.792 54.887 53.050 0.075 0.000 0.710 217 N CB -1.336 37.173 38.487 0.037 0.000 0.993 217 N HN 1.293 nan 8.380 nan 0.000 0.547 218 G N -2.921 105.980 108.800 0.169 0.000 2.195 218 G HA2 -0.073 3.888 3.960 0.001 0.000 0.246 218 G HA3 -0.073 3.888 3.960 0.001 0.000 0.246 218 G C 0.166 175.251 174.900 0.307 0.000 0.984 218 G CA 0.672 45.931 45.100 0.265 0.000 0.633 218 G HN 1.204 nan 8.290 nan 0.000 0.525 219 A N -0.173 122.773 122.820 0.209 0.000 2.337 219 A HA 0.829 5.149 4.320 0.001 0.000 0.331 219 A C 0.074 177.781 177.584 0.205 0.000 1.137 219 A CA -0.666 51.482 52.037 0.185 0.000 0.807 219 A CB 0.889 19.951 19.000 0.103 0.000 1.250 219 A HN 0.686 nan 8.150 nan 0.000 0.468 220 I N 2.161 122.855 120.570 0.207 0.000 2.337 220 I HA 0.132 4.303 4.170 0.001 0.000 0.291 220 I C -0.172 176.091 176.117 0.243 0.000 1.046 220 I CA -0.117 61.318 61.300 0.225 0.000 1.324 220 I CB 0.159 38.283 38.000 0.206 0.000 1.409 220 I HN 0.692 nan 8.210 nan 0.000 0.494 221 Y N 7.611 127.974 120.300 0.105 0.000 2.980 221 Y HA -0.172 4.379 4.550 0.002 0.000 0.199 221 Y C -2.308 173.620 175.900 0.046 0.000 1.319 221 Y CA -0.979 57.166 58.100 0.075 0.000 0.877 221 Y CB -1.445 37.048 38.460 0.055 0.000 1.259 221 Y HN 0.406 nan 8.280 nan 0.000 0.437 222 P HA 0.218 nan 4.420 nan 0.000 0.278 222 P C -0.936 176.250 177.300 -0.189 0.000 1.266 222 P CA -0.344 62.697 63.100 -0.099 0.000 0.807 222 P CB 1.100 32.797 31.700 -0.005 0.000 1.094 223 Q N 0.111 119.810 119.800 -0.168 0.000 2.306 223 Q HA 0.508 4.848 4.340 0.001 0.000 0.265 223 Q C -1.220 174.752 176.000 -0.047 0.000 1.022 223 Q CA -0.751 54.964 55.803 -0.148 0.000 0.853 223 Q CB 1.430 30.057 28.738 -0.186 0.000 1.327 223 Q HN 0.475 nan 8.270 nan 0.000 0.449 224 H N 1.057 120.042 119.070 -0.141 0.000 2.547 224 H HA 0.564 5.120 4.556 0.001 0.000 0.342 224 H C -1.355 173.906 175.328 -0.111 0.000 1.048 224 H CA -0.290 55.688 56.048 -0.117 0.000 1.204 224 H CB 1.693 31.385 29.762 -0.118 0.000 1.493 224 H HN 0.857 nan 8.280 nan 0.000 0.511 225 A N 4.350 126.772 122.820 -0.663 0.000 2.410 225 A HA 0.594 4.914 4.320 0.001 0.000 0.292 225 A C -0.168 177.084 177.584 -0.553 0.000 1.232 225 A CA 0.113 51.871 52.037 -0.465 0.000 0.893 225 A CB -0.746 18.068 19.000 -0.309 0.000 1.131 225 A HN 0.814 nan 8.150 nan 0.000 0.530 226 A N 5.666 128.335 122.820 -0.252 0.000 2.288 226 A HA 0.795 5.115 4.320 0.001 0.000 0.320 226 A C -2.560 175.006 177.584 -0.030 0.000 1.217 226 A CA -1.912 50.081 52.037 -0.073 0.000 0.840 226 A CB 0.628 19.672 19.000 0.073 0.000 1.179 226 A HN 0.613 nan 8.150 nan 0.000 0.504 227 P HA 0.108 nan 4.420 nan 0.000 0.272 227 P C -0.352 176.959 177.300 0.018 0.000 1.230 227 P CA -0.379 62.724 63.100 0.006 0.000 0.788 227 P CB 0.528 32.240 31.700 0.021 0.000 0.949 228 R N 0.884 121.384 120.500 -0.000 0.000 2.449 228 R HA 0.415 4.756 4.340 0.001 0.000 0.296 228 R C 0.774 177.052 176.300 -0.036 0.000 1.047 228 R CA 1.215 57.303 56.100 -0.019 0.000 1.018 228 R CB -0.661 29.624 30.300 -0.026 0.000 0.962 228 R HN 0.860 nan 8.270 nan 0.000 0.428 229 G N 3.618 112.363 108.800 -0.092 0.000 2.217 229 G HA2 -0.163 3.798 3.960 0.001 0.000 0.173 229 G HA3 -0.163 3.798 3.960 0.001 0.000 0.173 229 G C -1.595 173.175 174.900 -0.217 0.000 1.324 229 G CA -0.588 44.411 45.100 -0.167 0.000 1.225 229 G HN 0.590 nan 8.290 nan 0.000 0.494 230 W N 0.248 121.567 121.300 0.032 0.000 2.365 230 W HA 0.681 5.341 4.660 0.001 0.000 0.316 230 W C 0.027 176.580 176.519 0.057 0.000 1.164 230 W CA -0.584 56.785 57.345 0.039 0.000 1.204 230 W CB 1.643 31.112 29.460 0.015 0.000 1.213 230 W HN 0.465 nan 8.180 nan 0.000 0.539 231 L N 4.752 126.199 121.223 0.374 0.000 2.305 231 L HA 0.488 4.829 4.340 0.001 0.000 0.284 231 L C -0.259 176.736 176.870 0.208 0.000 1.013 231 L CA -1.146 53.840 54.840 0.243 0.000 0.819 231 L CB 1.054 43.244 42.059 0.218 0.000 1.227 231 L HN 0.438 nan 8.230 nan 0.000 0.417 232 R N 5.711 126.284 120.500 0.120 0.000 2.229 232 R HA 0.618 4.958 4.340 0.001 0.000 0.328 232 R C -1.625 174.673 176.300 -0.004 0.000 1.009 232 R CA -0.530 55.608 56.100 0.064 0.000 0.864 232 R CB 0.602 30.933 30.300 0.052 0.000 1.085 232 R HN 0.774 nan 8.270 nan 0.000 0.453 233 L N 5.495 126.709 121.223 -0.014 0.000 2.313 233 L HA 0.523 4.864 4.340 0.001 0.000 0.283 233 L C 0.031 176.861 176.870 -0.068 0.000 1.013 233 L CA -0.860 53.929 54.840 -0.084 0.000 0.816 233 L CB 1.947 43.943 42.059 -0.105 0.000 1.236 233 L HN 0.559 nan 8.230 nan 0.000 0.419 234 R N 4.406 124.854 120.500 -0.086 0.000 2.369 234 R HA 0.462 4.803 4.340 0.001 0.000 0.310 234 R C -0.964 175.283 176.300 -0.088 0.000 1.141 234 R CA -0.474 55.602 56.100 -0.039 0.000 1.116 234 R CB 0.517 30.830 30.300 0.022 0.000 1.135 234 R HN 0.497 nan 8.270 nan 0.000 0.529 235 L N 4.024 125.186 121.223 -0.101 0.000 2.331 235 L HA 0.332 4.673 4.340 0.001 0.000 0.278 235 L C -0.372 176.438 176.870 -0.100 0.000 1.106 235 L CA -0.639 54.102 54.840 -0.165 0.000 0.824 235 L CB 0.676 42.572 42.059 -0.271 0.000 1.142 235 L HN 0.335 nan 8.230 nan 0.000 0.443 236 L N 4.198 125.339 121.223 -0.137 0.000 2.376 236 L HA 0.441 4.781 4.340 0.001 0.000 0.275 236 L C -0.459 176.301 176.870 -0.183 0.000 0.987 236 L CA -0.310 54.381 54.840 -0.248 0.000 0.828 236 L CB 1.556 43.369 42.059 -0.409 0.000 1.249 236 L HN 0.453 nan 8.230 nan 0.000 0.409 237 N N 3.297 121.895 118.700 -0.171 0.000 2.415 237 N HA 0.304 5.044 4.740 0.001 0.000 0.250 237 N C 0.633 175.946 175.510 -0.328 0.000 1.127 237 N CA 0.385 53.356 53.050 -0.130 0.000 0.945 237 N CB 1.291 39.749 38.487 -0.048 0.000 1.196 237 N HN 0.852 nan 8.380 nan 0.000 0.499 238 G N 2.269 110.895 108.800 -0.291 0.000 3.371 238 G HA2 0.071 4.031 3.960 0.001 0.000 0.248 238 G HA3 0.071 4.031 3.960 0.001 0.000 0.248 238 G C 0.370 175.224 174.900 -0.078 0.000 1.161 238 G CA -0.202 44.702 45.100 -0.327 0.000 0.796 238 G HN 0.575 nan 8.290 nan 0.000 0.539 239 C N 0.416 119.689 119.300 -0.045 0.000 2.657 239 C HA 0.172 4.633 4.460 0.001 0.000 0.404 239 C C 1.851 176.902 174.990 0.101 0.000 1.291 239 C CA -0.473 58.561 59.018 0.026 0.000 2.218 239 C CB 0.824 28.541 27.740 -0.039 0.000 2.687 239 C HN 0.468 nan 8.230 nan 0.000 0.634 240 N N 0.873 119.683 118.700 0.184 0.000 2.120 240 N HA -0.052 4.689 4.740 0.001 0.000 0.188 240 N C 1.274 176.881 175.510 0.163 0.000 1.024 240 N CA 1.871 55.047 53.050 0.209 0.000 0.852 240 N CB -0.045 38.654 38.487 0.354 0.000 1.003 240 N HN 0.843 nan 8.380 nan 0.000 0.424 241 A N -1.251 121.641 122.820 0.120 0.000 2.480 241 A HA 0.197 4.517 4.320 0.001 0.000 0.191 241 A C 0.645 178.204 177.584 -0.042 0.000 1.503 241 A CA -0.394 51.672 52.037 0.048 0.000 1.110 241 A CB 0.287 19.336 19.000 0.082 0.000 1.401 241 A HN 0.096 nan 8.150 nan 0.000 0.533 242 R N 2.082 122.533 120.500 -0.082 0.000 2.248 242 R HA 0.396 4.737 4.340 0.001 0.000 0.328 242 R C 0.011 176.205 176.300 -0.177 0.000 1.067 242 R CA 0.586 56.565 56.100 -0.203 0.000 0.924 242 R CB 0.487 30.602 30.300 -0.308 0.000 1.013 242 R HN 0.434 nan 8.270 nan 0.000 0.454 243 S N 4.510 120.105 115.700 -0.174 0.000 2.592 243 S HA 0.383 4.853 4.470 0.001 0.000 0.271 243 S C 0.089 174.556 174.600 -0.221 0.000 1.326 243 S CA -0.701 57.411 58.200 -0.147 0.000 1.024 243 S CB 1.070 64.211 63.200 -0.099 0.000 0.921 243 S HN 0.530 nan 8.310 nan 0.000 0.527 244 L N 1.203 122.281 121.223 -0.240 0.000 2.283 244 L HA 0.643 4.984 4.340 0.001 0.000 0.259 244 L C -0.550 176.081 176.870 -0.398 0.000 1.027 244 L CA -0.941 53.658 54.840 -0.402 0.000 0.828 244 L CB 1.876 43.560 42.059 -0.626 0.000 1.380 244 L HN 0.742 nan 8.230 nan 0.000 0.425 245 N N 0.703 119.114 118.700 -0.481 0.000 2.621 245 N HA 0.347 5.087 4.740 0.001 0.000 0.271 245 N C -1.528 173.819 175.510 -0.272 0.000 1.181 245 N CA -0.351 52.518 53.050 -0.302 0.000 0.805 245 N CB 0.641 39.037 38.487 -0.151 0.000 1.351 245 N HN 0.232 nan 8.380 nan 0.000 0.539 246 F N 1.815 121.750 119.950 -0.024 0.000 2.399 246 F HA 0.728 5.256 4.527 0.002 0.000 0.342 246 F C 1.164 176.952 175.800 -0.021 0.000 1.106 246 F CA -0.026 57.969 58.000 -0.009 0.000 1.196 246 F CB 1.240 40.235 39.000 -0.007 0.000 1.163 246 F HN 0.486 nan 8.300 nan 0.000 0.547 247 A N 0.771 123.719 122.820 0.213 0.000 2.568 247 A HA 0.790 5.111 4.320 0.001 0.000 0.291 247 A C -0.700 176.973 177.584 0.149 0.000 1.159 247 A CA -0.524 51.583 52.037 0.117 0.000 0.679 247 A CB 1.119 20.154 19.000 0.058 0.000 1.285 247 A HN 0.684 nan 8.150 nan 0.000 0.428 248 T N -1.859 112.760 114.554 0.109 0.000 2.918 248 T HA 0.530 4.881 4.350 0.001 0.000 0.286 248 T C 1.108 175.884 174.700 0.127 0.000 1.026 248 T CA 0.270 62.469 62.100 0.165 0.000 1.031 248 T CB 1.368 70.284 68.868 0.079 0.000 1.046 248 T HN 1.566 nan 8.240 nan 0.000 0.479 249 S N 0.777 116.590 115.700 0.189 0.000 2.399 249 S HA -0.137 4.334 4.470 0.001 0.000 0.231 249 S C 1.124 175.768 174.600 0.074 0.000 1.022 249 S CA 1.151 59.427 58.200 0.126 0.000 0.983 249 S CB -0.638 62.653 63.200 0.153 0.000 0.803 249 S HN 0.916 nan 8.310 nan 0.000 0.480 250 D N 0.794 121.227 120.400 0.055 0.000 2.424 250 D HA 0.124 4.764 4.640 0.001 0.000 0.220 250 D C -0.076 176.202 176.300 -0.036 0.000 1.150 250 D CA -0.336 53.664 54.000 0.002 0.000 0.831 250 D CB -1.030 39.764 40.800 -0.011 0.000 0.981 250 D HN 0.314 nan 8.370 nan 0.000 0.500 251 N N 0.935 119.617 118.700 -0.030 0.000 2.741 251 N HA -0.209 4.532 4.740 0.001 0.000 0.250 251 N C -0.279 175.184 175.510 -0.078 0.000 1.115 251 N CA 0.739 53.764 53.050 -0.043 0.000 0.724 251 N CB -1.589 36.879 38.487 -0.033 0.000 1.090 251 N HN 0.655 nan 8.380 nan 0.000 0.558 252 R N 0.647 121.071 120.500 -0.126 0.000 2.594 252 R HA 0.404 4.744 4.340 0.001 0.000 0.272 252 R C -2.385 173.835 176.300 -0.132 0.000 1.074 252 R CA -0.967 55.042 56.100 -0.152 0.000 1.105 252 R CB 0.204 30.343 30.300 -0.268 0.000 1.008 252 R HN -0.076 nan 8.270 nan 0.000 0.472 253 P HA 0.092 nan 4.420 nan 0.000 0.274 253 P C -0.709 176.441 177.300 -0.250 0.000 1.237 253 P CA -0.253 62.698 63.100 -0.249 0.000 0.793 253 P CB 0.769 32.226 31.700 -0.406 0.000 0.977 254 L N 2.055 123.104 121.223 -0.290 0.000 2.317 254 L HA 0.389 4.730 4.340 0.001 0.000 0.281 254 L C -0.256 176.407 176.870 -0.345 0.000 1.024 254 L CA -0.892 53.839 54.840 -0.182 0.000 0.810 254 L CB 0.873 42.872 42.059 -0.101 0.000 1.240 254 L HN 0.339 nan 8.230 nan 0.000 0.427 255 Y N 2.065 122.361 120.300 -0.007 0.000 2.417 255 Y HA 0.310 4.861 4.550 0.002 0.000 0.336 255 Y C 0.119 175.981 175.900 -0.063 0.000 0.961 255 Y CA -0.779 57.289 58.100 -0.054 0.000 1.215 255 Y CB 1.400 39.794 38.460 -0.110 0.000 1.120 255 Y HN 0.189 nan 8.280 nan 0.000 0.499 256 V N 5.979 125.912 119.914 0.032 0.000 2.470 256 V HA 0.019 4.139 4.120 0.001 0.000 0.276 256 V C 1.068 177.217 176.094 0.093 0.000 1.040 256 V CA 0.149 62.477 62.300 0.046 0.000 1.008 256 V CB 0.435 32.254 31.823 -0.006 0.000 0.990 256 V HN 0.873 nan 8.190 nan 0.000 0.477 257 I N 1.799 122.428 120.570 0.097 0.000 4.181 257 I HA 0.766 4.936 4.170 0.001 0.000 0.331 257 I C 0.658 176.840 176.117 0.108 0.000 1.312 257 I CA 0.188 61.532 61.300 0.074 0.000 1.146 257 I CB 0.516 38.528 38.000 0.020 0.000 1.074 257 I HN 0.543 nan 8.210 nan 0.000 0.402 258 A N 0.797 123.713 122.820 0.159 0.000 2.604 258 A HA 0.768 5.089 4.320 0.001 0.000 0.295 258 A C -0.385 177.320 177.584 0.202 0.000 1.067 258 A CA 0.050 52.181 52.037 0.157 0.000 0.683 258 A CB 1.175 20.240 19.000 0.108 0.000 1.281 258 A HN 0.329 nan 8.150 nan 0.000 0.407 259 S N -0.142 115.619 115.700 0.102 0.000 2.795 259 S HA 0.557 5.027 4.470 0.001 0.000 0.308 259 S C 0.203 174.705 174.600 -0.164 0.000 1.098 259 S CA 0.001 58.119 58.200 -0.137 0.000 0.934 259 S CB 0.488 63.666 63.200 -0.037 0.000 1.300 259 S HN 0.536 nan 8.310 nan 0.000 0.566 260 D N 1.357 121.602 120.400 -0.259 0.000 2.157 260 D HA -0.082 4.559 4.640 0.001 0.000 0.191 260 D C 1.662 177.956 176.300 -0.009 0.000 1.004 260 D CA 2.084 56.010 54.000 -0.123 0.000 0.854 260 D CB -0.897 39.850 40.800 -0.089 0.000 0.936 260 D HN 0.768 nan 8.370 nan 0.000 0.446 261 G N -1.126 107.699 108.800 0.041 0.000 3.126 261 G HA2 0.463 4.424 3.960 0.001 0.000 0.224 261 G HA3 0.463 4.424 3.960 0.001 0.000 0.224 261 G C 0.646 175.594 174.900 0.080 0.000 1.142 261 G CA 0.483 45.617 45.100 0.058 0.000 0.759 261 G HN 0.656 nan 8.290 nan 0.000 0.550 262 G N -0.513 108.362 108.800 0.124 0.000 2.293 262 G HA2 0.025 3.986 3.960 0.001 0.000 0.282 262 G HA3 0.025 3.986 3.960 0.001 0.000 0.282 262 G C -0.669 174.332 174.900 0.169 0.000 1.299 262 G CA -1.030 44.147 45.100 0.129 0.000 1.018 262 G HN 0.364 nan 8.290 nan 0.000 0.478 263 L N 0.851 122.165 121.223 0.151 0.000 2.485 263 L HA 0.300 4.641 4.340 0.001 0.000 0.275 263 L C 1.154 178.110 176.870 0.143 0.000 1.207 263 L CA -0.253 54.664 54.840 0.128 0.000 0.855 263 L CB 0.160 42.276 42.059 0.096 0.000 1.114 263 L HN 0.424 nan 8.230 nan 0.000 0.485 264 L N 4.259 125.548 121.223 0.110 0.000 2.466 264 L HA 0.152 4.492 4.340 0.001 0.000 0.257 264 L C -1.161 175.743 176.870 0.057 0.000 1.189 264 L CA -1.471 53.417 54.840 0.079 0.000 0.813 264 L CB 0.207 42.321 42.059 0.092 0.000 1.118 264 L HN 0.477 nan 8.230 nan 0.000 0.471 265 P HA -0.107 nan 4.420 nan 0.000 0.217 265 P C -0.394 176.920 177.300 0.023 0.000 1.151 265 P CA 1.239 64.355 63.100 0.025 0.000 0.828 265 P CB 0.155 31.859 31.700 0.007 0.000 0.788 266 E N -1.748 118.468 120.200 0.025 0.000 2.408 266 E HA 0.535 4.885 4.350 0.001 0.000 0.275 266 E C -3.181 173.439 176.600 0.032 0.000 0.935 266 E CA -3.011 53.400 56.400 0.019 0.000 0.775 266 E CB 0.898 30.607 29.700 0.016 0.000 1.277 266 E HN -0.225 nan 8.360 nan 0.000 0.455 267 P HA 0.050 nan 4.420 nan 0.000 0.269 267 P C -0.828 176.524 177.300 0.086 0.000 1.209 267 P CA -0.282 62.848 63.100 0.050 0.000 0.776 267 P CB 0.592 32.301 31.700 0.015 0.000 0.876 268 V N 3.799 123.767 119.914 0.091 0.000 2.378 268 V HA 0.246 4.367 4.120 0.001 0.000 0.288 268 V C 0.430 176.526 176.094 0.003 0.000 1.016 268 V CA -0.694 61.644 62.300 0.063 0.000 0.840 268 V CB 1.154 33.024 31.823 0.078 0.000 0.994 268 V HN 0.436 nan 8.190 nan 0.000 0.431 269 K N 4.499 124.893 120.400 -0.010 0.000 2.339 269 K HA 0.566 4.886 4.320 0.001 0.000 0.286 269 K C -0.564 175.907 176.600 -0.216 0.000 1.050 269 K CA -0.246 55.916 56.287 -0.208 0.000 0.956 269 K CB 1.085 33.498 32.500 -0.146 0.000 0.990 269 K HN 0.651 nan 8.250 nan 0.000 0.475 270 V N 0.435 120.171 119.914 -0.297 0.000 2.962 270 V HA 0.377 4.497 4.120 0.001 0.000 0.313 270 V C 0.144 176.106 176.094 -0.220 0.000 1.099 270 V CA -0.679 61.475 62.300 -0.243 0.000 0.971 270 V CB 1.989 33.622 31.823 -0.317 0.000 1.028 270 V HN 0.752 nan 8.190 nan 0.000 0.430 271 S N 1.322 116.931 115.700 -0.153 0.000 2.486 271 S HA 0.183 4.654 4.470 0.001 0.000 0.220 271 S C 0.367 174.915 174.600 -0.086 0.000 1.011 271 S CA 0.752 58.884 58.200 -0.113 0.000 0.921 271 S CB -0.245 62.907 63.200 -0.081 0.000 0.785 271 S HN 1.006 nan 8.310 nan 0.000 0.517 272 E N 0.239 120.380 120.200 -0.099 0.000 2.356 272 E HA 0.609 4.960 4.350 0.001 0.000 0.275 272 E C -1.546 174.979 176.600 -0.126 0.000 0.904 272 E CA -0.986 55.369 56.400 -0.074 0.000 0.757 272 E CB 1.452 31.121 29.700 -0.051 0.000 1.232 272 E HN 0.008 nan 8.360 nan 0.000 0.442 273 L N 2.660 123.833 121.223 -0.084 0.000 2.454 273 L HA 0.471 4.812 4.340 0.001 0.000 0.258 273 L C -2.853 173.982 176.870 -0.058 0.000 1.025 273 L CA -1.904 52.846 54.840 -0.149 0.000 0.901 273 L CB 1.385 43.351 42.059 -0.156 0.000 1.210 273 L HN 0.421 nan 8.230 nan 0.000 0.457 274 P HA 0.158 nan 4.420 nan 0.000 0.264 274 P C -1.142 176.202 177.300 0.072 0.000 1.193 274 P CA 0.191 63.283 63.100 -0.014 0.000 0.763 274 P CB 0.844 32.556 31.700 0.020 0.000 0.810 275 V N 5.233 125.198 119.914 0.085 0.000 2.482 275 V HA 0.278 4.399 4.120 0.001 0.000 0.295 275 V C 0.302 176.463 176.094 0.111 0.000 1.026 275 V CA -0.607 61.839 62.300 0.243 0.000 0.856 275 V CB 1.392 33.438 31.823 0.372 0.000 1.001 275 V HN 0.380 nan 8.190 nan 0.000 0.424 276 L N 3.633 124.941 121.223 0.142 0.000 2.456 276 L HA 0.484 4.824 4.340 0.001 0.000 0.257 276 L C 0.303 177.192 176.870 0.032 0.000 1.162 276 L CA -0.755 54.133 54.840 0.081 0.000 0.808 276 L CB 0.667 42.801 42.059 0.125 0.000 1.136 276 L HN 0.503 nan 8.230 nan 0.000 0.466 277 M N 1.529 121.149 119.600 0.033 0.000 2.327 277 M HA 0.152 4.633 4.480 0.001 0.000 0.353 277 M C 0.978 177.229 176.300 -0.083 0.000 1.539 277 M CA 1.194 56.504 55.300 0.016 0.000 1.039 277 M CB -0.162 32.514 32.600 0.128 0.000 1.967 277 M HN 0.815 nan 8.290 nan 0.000 0.459 278 G N 1.535 110.188 108.800 -0.245 0.000 2.195 278 G HA2 -0.200 3.761 3.960 0.001 0.000 0.246 278 G HA3 -0.200 3.761 3.960 0.001 0.000 0.246 278 G C 0.091 174.763 174.900 -0.379 0.000 0.984 278 G CA -0.169 44.677 45.100 -0.423 0.000 0.633 278 G HN 0.622 nan 8.290 nan 0.000 0.525 279 E N 0.181 120.243 120.200 -0.230 0.000 2.373 279 E HA 0.609 4.960 4.350 0.001 0.000 0.263 279 E C 0.300 176.742 176.600 -0.264 0.000 1.073 279 E CA -0.243 56.043 56.400 -0.190 0.000 0.894 279 E CB 0.536 30.199 29.700 -0.062 0.000 1.008 279 E HN 0.275 nan 8.360 nan 0.000 0.420 280 R N 1.065 121.372 120.500 -0.322 0.000 2.740 280 R HA 0.544 4.885 4.340 0.001 0.000 0.282 280 R C -1.306 174.733 176.300 -0.436 0.000 0.969 280 R CA -0.471 55.475 56.100 -0.257 0.000 0.918 280 R CB 1.049 31.246 30.300 -0.172 0.000 1.175 280 R HN 0.335 nan 8.270 nan 0.000 0.464 281 F N 0.031 119.988 119.950 0.010 0.000 2.578 281 F HA 0.391 4.919 4.527 0.001 0.000 0.311 281 F C -0.083 175.714 175.800 -0.004 0.000 1.094 281 F CA -0.763 57.257 58.000 0.034 0.000 0.923 281 F CB 2.337 41.376 39.000 0.066 0.000 1.230 281 F HN 0.307 nan 8.300 nan 0.000 0.450 282 E N 2.466 122.784 120.200 0.197 0.000 2.175 282 E HA 0.624 4.974 4.350 0.001 0.000 0.278 282 E C -1.101 175.561 176.600 0.104 0.000 0.969 282 E CA -0.918 55.546 56.400 0.107 0.000 0.796 282 E CB 2.412 32.162 29.700 0.083 0.000 1.104 282 E HN 0.420 nan 8.360 nan 0.000 0.395 283 V N 0.332 120.279 119.914 0.056 0.000 2.914 283 V HA 0.578 4.698 4.120 0.001 0.000 0.314 283 V C -0.967 175.169 176.094 0.069 0.000 1.084 283 V CA -1.148 61.184 62.300 0.054 0.000 0.963 283 V CB 1.468 33.305 31.823 0.023 0.000 1.025 283 V HN 0.401 nan 8.190 nan 0.000 0.432 284 L N 3.270 124.551 121.223 0.097 0.000 2.325 284 L HA 0.843 5.184 4.340 0.001 0.000 0.278 284 L C -0.126 176.977 176.870 0.389 0.000 1.023 284 L CA -0.144 54.790 54.840 0.157 0.000 0.811 284 L CB 1.671 43.646 42.059 -0.140 0.000 1.249 284 L HN 0.774 nan 8.230 nan 0.000 0.431 285 V N 2.714 122.927 119.914 0.498 0.000 2.925 285 V HA 0.467 4.588 4.120 0.001 0.000 0.311 285 V C -0.586 175.773 176.094 0.442 0.000 1.104 285 V CA -0.606 61.980 62.300 0.476 0.000 0.954 285 V CB 2.211 34.221 31.823 0.312 0.000 1.022 285 V HN 0.861 nan 8.190 nan 0.000 0.427 286 E N 3.140 123.448 120.200 0.179 0.000 2.331 286 E HA 0.558 4.909 4.350 0.001 0.000 0.272 286 E C -1.418 175.139 176.600 -0.070 0.000 1.036 286 E CA -0.343 55.934 56.400 -0.204 0.000 0.864 286 E CB 1.570 31.060 29.700 -0.350 0.000 1.035 286 E HN 0.564 nan 8.360 nan 0.000 0.408 287 V N 5.466 125.336 119.914 -0.074 0.000 2.443 287 V HA 0.349 4.470 4.120 0.001 0.000 0.293 287 V C -0.676 175.398 176.094 -0.032 0.000 1.021 287 V CA -1.006 61.329 62.300 0.059 0.000 0.848 287 V CB 1.504 33.401 31.823 0.123 0.000 0.998 287 V HN 0.646 nan 8.190 nan 0.000 0.424 288 N N 2.498 121.193 118.700 -0.008 0.000 2.269 288 N HA 0.452 5.193 4.740 0.001 0.000 0.304 288 N C -0.829 174.686 175.510 0.009 0.000 1.072 288 N CA -0.733 52.299 53.050 -0.030 0.000 0.802 288 N CB 2.128 40.579 38.487 -0.060 0.000 1.348 288 N HN 0.528 nan 8.380 nan 0.000 0.484 289 D N 0.452 120.849 120.400 -0.004 0.000 2.354 289 D HA 0.080 4.720 4.640 0.001 0.000 0.238 289 D C 0.513 176.819 176.300 0.009 0.000 1.250 289 D CA 0.631 54.633 54.000 0.003 0.000 0.911 289 D CB 0.226 41.021 40.800 -0.008 0.000 1.163 289 D HN 0.422 nan 8.370 nan 0.000 0.456 290 N N -0.685 118.020 118.700 0.009 0.000 2.681 290 N HA -0.253 4.488 4.740 0.001 0.000 0.250 290 N C -0.748 174.777 175.510 0.024 0.000 1.133 290 N CA 1.086 54.142 53.050 0.011 0.000 0.732 290 N CB -0.619 37.870 38.487 0.003 0.000 1.107 290 N HN 0.225 nan 8.380 nan 0.000 0.559 291 K N -0.659 119.769 120.400 0.046 0.000 2.950 291 K HA 0.353 4.674 4.320 0.001 0.000 0.199 291 K C -2.948 173.744 176.600 0.154 0.000 1.144 291 K CA -1.519 54.813 56.287 0.076 0.000 0.983 291 K CB 1.041 33.573 32.500 0.053 0.000 1.187 291 K HN -0.137 nan 8.250 nan 0.000 0.595 292 P HA 0.326 nan 4.420 nan 0.000 0.272 292 P C -0.861 176.586 177.300 0.245 0.000 1.230 292 P CA -0.201 62.971 63.100 0.119 0.000 0.788 292 P CB 0.299 32.016 31.700 0.028 0.000 0.949 293 F N -1.833 118.136 119.950 0.032 0.000 2.713 293 F HA 0.589 5.117 4.527 0.001 0.000 0.311 293 F C -1.427 174.418 175.800 0.075 0.000 1.141 293 F CA -1.247 56.781 58.000 0.047 0.000 0.939 293 F CB 0.794 39.816 39.000 0.036 0.000 1.325 293 F HN -0.001 nan 8.300 nan 0.000 0.453 294 D N 2.003 122.511 120.400 0.179 0.000 2.175 294 D HA 0.391 5.032 4.640 0.001 0.000 0.248 294 D C -0.856 175.583 176.300 0.230 0.000 1.047 294 D CA -0.190 53.886 54.000 0.125 0.000 0.883 294 D CB 2.249 43.152 40.800 0.171 0.000 1.180 294 D HN 0.703 nan 8.370 nan 0.000 0.438 295 L N 3.075 124.389 121.223 0.151 0.000 2.367 295 L HA 0.331 4.672 4.340 0.001 0.000 0.275 295 L C -0.474 176.530 176.870 0.224 0.000 1.129 295 L CA -0.108 54.857 54.840 0.209 0.000 0.839 295 L CB 0.740 42.878 42.059 0.131 0.000 1.133 295 L HN 0.236 nan 8.230 nan 0.000 0.453 296 V N 1.478 121.538 119.914 0.243 0.000 3.074 296 V HA 0.741 4.862 4.120 0.001 0.000 0.314 296 V C -0.388 175.841 176.094 0.226 0.000 1.117 296 V CA -0.478 61.944 62.300 0.204 0.000 1.014 296 V CB 1.795 33.692 31.823 0.123 0.000 1.057 296 V HN 0.822 nan 8.190 nan 0.000 0.438 297 T N 2.742 117.383 114.554 0.145 0.000 2.807 297 T HA 0.671 5.022 4.350 0.001 0.000 0.279 297 T C -0.601 174.114 174.700 0.026 0.000 0.993 297 T CA -0.487 61.609 62.100 -0.007 0.000 0.970 297 T CB 0.557 69.340 68.868 -0.141 0.000 0.950 297 T HN 0.724 nan 8.240 nan 0.000 0.441 298 L N 6.078 127.284 121.223 -0.028 0.000 2.357 298 L HA 0.456 4.796 4.340 0.001 0.000 0.273 298 L C -1.981 174.880 176.870 -0.015 0.000 1.080 298 L CA -2.457 52.379 54.840 -0.007 0.000 0.803 298 L CB 0.813 42.860 42.059 -0.020 0.000 1.174 298 L HN 0.469 nan 8.230 nan 0.000 0.443 299 P HA -0.014 nan 4.420 nan 0.000 0.264 299 P C -0.585 176.691 177.300 -0.040 0.000 1.183 299 P CA -0.052 63.049 63.100 0.002 0.000 0.763 299 P CB 0.536 32.242 31.700 0.009 0.000 0.807 300 V N 0.268 120.140 119.914 -0.070 0.000 3.093 300 V HA 0.582 4.702 4.120 0.001 0.000 0.320 300 V C 0.169 176.214 176.094 -0.082 0.000 1.093 300 V CA -0.756 61.492 62.300 -0.088 0.000 1.016 300 V CB 1.942 33.689 31.823 -0.126 0.000 1.096 300 V HN 0.408 nan 8.190 nan 0.000 0.452 301 S N 2.209 117.866 115.700 -0.072 0.000 2.592 301 S HA 0.476 4.947 4.470 0.001 0.000 0.305 301 S C -0.457 174.094 174.600 -0.081 0.000 1.118 301 S CA -0.276 57.885 58.200 -0.065 0.000 1.075 301 S CB -0.949 62.224 63.200 -0.044 0.000 1.107 301 S HN 0.961 nan 8.310 nan 0.000 0.503 302 Q N 3.868 123.603 119.800 -0.108 0.000 2.468 302 Q HA 0.237 4.577 4.340 0.001 0.000 0.263 302 Q C -1.132 174.770 176.000 -0.165 0.000 0.979 302 Q CA -0.688 55.038 55.803 -0.129 0.000 0.932 302 Q CB 1.287 29.932 28.738 -0.154 0.000 1.462 302 Q HN 0.694 nan 8.270 nan 0.000 0.403 303 M N 3.290 122.807 119.600 -0.138 0.000 2.338 303 M HA 0.180 4.660 4.480 0.001 0.000 0.360 303 M C 1.051 177.185 176.300 -0.277 0.000 1.547 303 M CA 2.686 57.901 55.300 -0.142 0.000 1.001 303 M CB -0.211 32.346 32.600 -0.072 0.000 2.008 303 M HN 0.911 nan 8.290 nan 0.000 0.464 304 G N 4.035 112.643 108.800 -0.321 0.000 2.299 304 G HA2 -0.250 3.711 3.960 0.001 0.000 0.237 304 G HA3 -0.250 3.711 3.960 0.001 0.000 0.237 304 G C 0.622 175.027 174.900 -0.826 0.000 1.027 304 G CA 0.400 45.106 45.100 -0.656 0.000 0.619 304 G HN 0.605 nan 8.290 nan 0.000 0.513 305 M N 0.661 119.913 119.600 -0.581 0.000 2.514 305 M HA 0.487 4.967 4.480 0.001 0.000 0.258 305 M C 2.307 178.462 176.300 -0.241 0.000 1.119 305 M CA 1.200 56.201 55.300 -0.498 0.000 1.111 305 M CB -0.534 31.814 32.600 -0.421 0.000 1.390 305 M HN 0.809 nan 8.290 nan 0.000 0.475 306 A N 0.306 123.037 122.820 -0.148 0.000 2.460 306 A HA 0.397 4.717 4.320 0.001 0.000 0.258 306 A C 0.725 178.314 177.584 0.008 0.000 1.300 306 A CA -0.373 51.644 52.037 -0.033 0.000 0.913 306 A CB -0.420 18.555 19.000 -0.041 0.000 1.031 306 A HN 0.313 nan 8.150 nan 0.000 0.512 307 I N 1.261 121.835 120.570 0.007 0.000 2.575 307 I HA 0.275 4.445 4.170 0.001 0.000 0.285 307 I C 1.157 177.346 176.117 0.120 0.000 1.085 307 I CA -0.408 60.927 61.300 0.058 0.000 1.403 307 I CB 1.256 39.303 38.000 0.079 0.000 1.409 307 I HN 0.315 nan 8.210 nan 0.000 0.557 308 A N 8.751 131.617 122.820 0.077 0.000 2.587 308 A HA 0.093 4.414 4.320 0.001 0.000 0.233 308 A C -1.402 176.230 177.584 0.080 0.000 1.049 308 A CA -0.554 51.514 52.037 0.051 0.000 0.754 308 A CB -0.456 18.552 19.000 0.015 0.000 0.977 308 A HN 0.685 nan 8.150 nan 0.000 0.509 309 P HA 0.141 nan 4.420 nan 0.000 0.257 309 P C -0.064 177.091 177.300 -0.241 0.000 1.325 309 P CA 0.459 63.470 63.100 -0.149 0.000 0.850 309 P CB -0.014 31.554 31.700 -0.219 0.000 1.324 310 F N 1.318 121.301 119.950 0.055 0.000 2.645 310 F HA 0.066 4.593 4.527 -0.000 0.000 0.300 310 F C 1.624 177.416 175.800 -0.013 0.000 1.115 310 F CA -0.036 57.976 58.000 0.019 0.000 1.355 310 F CB -0.195 38.766 39.000 -0.064 0.000 1.026 310 F HN -0.057 nan 8.300 nan 0.000 0.536 311 D N -0.375 120.080 120.400 0.092 0.000 2.355 311 D HA -0.034 4.607 4.640 0.001 0.000 0.218 311 D C 0.359 176.671 176.300 0.020 0.000 1.004 311 D CA 0.495 54.521 54.000 0.043 0.000 0.880 311 D CB 0.153 40.966 40.800 0.020 0.000 0.911 311 D HN 0.231 nan 8.370 nan 0.000 0.528 312 K N -0.138 120.271 120.400 0.015 0.000 2.466 312 K HA 0.466 4.787 4.320 0.001 0.000 0.260 312 K C -2.910 173.699 176.600 0.014 0.000 1.011 312 K CA -2.268 54.016 56.287 -0.005 0.000 0.871 312 K CB 1.834 34.310 32.500 -0.039 0.000 1.404 312 K HN -0.249 nan 8.250 nan 0.000 0.450 313 P HA -0.091 nan 4.420 nan 0.000 0.262 313 P C -1.143 176.160 177.300 0.005 0.000 1.182 313 P CA 0.495 63.608 63.100 0.022 0.000 0.761 313 P CB 0.278 31.980 31.700 0.002 0.000 0.795 314 H N 4.938 123.978 119.070 -0.050 0.000 2.589 314 H HA 0.318 4.874 4.556 0.001 0.000 0.335 314 H C -2.507 172.773 175.328 -0.081 0.000 1.019 314 H CA -2.502 53.477 56.048 -0.116 0.000 1.213 314 H CB 1.485 31.165 29.762 -0.136 0.000 1.472 314 H HN 0.223 nan 8.280 nan 0.000 0.508 315 P HA -0.050 nan 4.420 nan 0.000 0.267 315 P C 0.457 177.855 177.300 0.163 0.000 1.200 315 P CA 0.025 63.065 63.100 -0.100 0.000 0.772 315 P CB 1.760 33.078 31.700 -0.636 0.000 0.855 316 V N 2.404 122.458 119.914 0.234 0.000 2.806 316 V HA 0.185 4.306 4.120 0.001 0.000 0.239 316 V C 0.970 177.251 176.094 0.312 0.000 1.113 316 V CA 1.323 63.797 62.300 0.289 0.000 1.137 316 V CB -0.372 31.639 31.823 0.313 0.000 0.865 316 V HN 0.644 nan 8.190 nan 0.000 0.482 317 M N -0.721 119.057 119.600 0.297 0.000 2.562 317 M HA 0.652 5.132 4.480 0.001 0.000 0.281 317 M C -1.043 175.347 176.300 0.150 0.000 1.195 317 M CA -0.842 54.597 55.300 0.232 0.000 0.888 317 M CB 2.176 34.823 32.600 0.078 0.000 1.731 317 M HN -0.034 nan 8.290 nan 0.000 0.493 318 R N 1.723 122.213 120.500 -0.017 0.000 2.308 318 R HA 0.729 5.069 4.340 0.001 0.000 0.305 318 R C -1.814 174.361 176.300 -0.208 0.000 1.053 318 R CA -0.053 55.977 56.100 -0.117 0.000 0.957 318 R CB 0.479 30.644 30.300 -0.224 0.000 1.022 318 R HN 0.828 nan 8.270 nan 0.000 0.461 319 I N 4.105 124.428 120.570 -0.411 0.000 2.330 319 I HA 0.226 4.397 4.170 0.001 0.000 0.289 319 I C -0.365 175.546 176.117 -0.344 0.000 1.001 319 I CA -0.714 60.307 61.300 -0.464 0.000 1.193 319 I CB 1.653 39.118 38.000 -0.892 0.000 1.345 319 I HN 0.501 nan 8.210 nan 0.000 0.461 320 Q N 9.417 129.103 119.800 -0.192 0.000 2.400 320 Q HA 0.448 4.789 4.340 0.001 0.000 0.255 320 Q C -2.589 173.358 176.000 -0.087 0.000 1.008 320 Q CA -2.058 53.670 55.803 -0.124 0.000 0.841 320 Q CB 1.473 30.137 28.738 -0.123 0.000 1.220 320 Q HN 0.217 nan 8.270 nan 0.000 0.474 321 P HA 0.104 nan 4.420 nan 0.000 0.271 321 P C -0.777 176.504 177.300 -0.032 0.000 1.216 321 P CA -0.019 63.076 63.100 -0.009 0.000 0.771 321 P CB 0.587 32.306 31.700 0.031 0.000 0.864 322 I N 1.710 122.258 120.570 -0.037 0.000 2.648 322 I HA 0.295 4.466 4.170 0.001 0.000 0.304 322 I C 1.429 177.531 176.117 -0.025 0.000 1.009 322 I CA -1.261 60.016 61.300 -0.039 0.000 1.114 322 I CB 0.979 38.947 38.000 -0.054 0.000 1.293 322 I HN 0.341 nan 8.210 nan 0.000 0.449 323 A N 4.950 127.757 122.820 -0.022 0.000 2.178 323 A HA 0.018 4.339 4.320 0.001 0.000 0.218 323 A C 1.041 178.616 177.584 -0.014 0.000 1.157 323 A CA 0.715 52.742 52.037 -0.016 0.000 0.689 323 A CB -0.619 18.372 19.000 -0.015 0.000 0.787 323 A HN 0.627 nan 8.150 nan 0.000 0.465 324 I N 0.567 121.128 120.570 -0.014 0.000 2.588 324 I HA 0.086 4.257 4.170 0.001 0.000 0.283 324 I C 0.758 176.874 176.117 -0.003 0.000 1.119 324 I CA -0.032 61.264 61.300 -0.008 0.000 1.419 324 I CB 1.188 39.183 38.000 -0.008 0.000 1.394 324 I HN 0.136 nan 8.210 nan 0.000 0.562 325 S N 5.064 120.766 115.700 0.002 0.000 2.508 325 S HA 0.728 5.199 4.470 0.001 0.000 0.284 325 S C -0.257 174.355 174.600 0.020 0.000 1.192 325 S CA -0.656 57.547 58.200 0.005 0.000 1.070 325 S CB 1.052 64.252 63.200 0.001 0.000 1.004 325 S HN 0.669 nan 8.310 nan 0.000 0.493 326 A N 2.734 125.572 122.820 0.029 0.000 2.312 326 A HA 0.614 4.935 4.320 0.001 0.000 0.328 326 A C 0.818 178.443 177.584 0.068 0.000 1.158 326 A CA -0.286 51.785 52.037 0.056 0.000 0.821 326 A CB 0.935 19.982 19.000 0.079 0.000 1.170 326 A HN 1.243 nan 8.150 nan 0.000 0.490 327 S N 1.343 117.091 115.700 0.080 0.000 2.554 327 S HA 0.335 4.806 4.470 0.001 0.000 0.226 327 S C 0.863 175.529 174.600 0.111 0.000 0.980 327 S CA 0.256 58.505 58.200 0.083 0.000 0.939 327 S CB -0.323 62.914 63.200 0.061 0.000 0.832 327 S HN 1.277 nan 8.310 nan 0.000 0.486 328 G N 0.913 109.798 108.800 0.142 0.000 2.569 328 G HA2 0.587 4.547 3.960 0.001 0.000 0.249 328 G HA3 0.587 4.547 3.960 0.001 0.000 0.249 328 G C -0.185 174.847 174.900 0.220 0.000 1.216 328 G CA -0.071 45.118 45.100 0.148 0.000 0.845 328 G HN 0.747 nan 8.290 nan 0.000 0.568 329 A N 0.197 123.072 122.820 0.091 0.000 2.430 329 A HA 0.696 5.017 4.320 0.001 0.000 0.300 329 A C -1.039 176.343 177.584 -0.337 0.000 1.124 329 A CA -0.707 51.342 52.037 0.021 0.000 0.766 329 A CB 1.880 20.899 19.000 0.031 0.000 1.328 329 A HN 1.040 nan 8.150 nan 0.000 0.424 330 L N 2.047 122.911 121.223 -0.599 0.000 2.297 330 L HA 0.524 4.865 4.340 0.001 0.000 0.277 330 L C -2.344 174.328 176.870 -0.331 0.000 1.040 330 L CA -1.677 52.741 54.840 -0.705 0.000 0.867 330 L CB 0.451 41.742 42.059 -1.281 0.000 1.244 330 L HN 0.395 nan 8.230 nan 0.000 0.433 331 P HA 0.194 nan 4.420 nan 0.000 0.271 331 P C -0.033 177.204 177.300 -0.104 0.000 1.218 331 P CA -0.225 62.807 63.100 -0.114 0.000 0.780 331 P CB 0.759 32.415 31.700 -0.075 0.000 0.901 332 D N -0.266 120.096 120.400 -0.064 0.000 2.178 332 D HA -0.044 4.596 4.640 0.001 0.000 0.202 332 D C 0.141 176.424 176.300 -0.028 0.000 0.974 332 D CA 1.521 55.495 54.000 -0.044 0.000 0.841 332 D CB 0.053 40.840 40.800 -0.022 0.000 0.953 332 D HN 0.344 nan 8.370 nan 0.000 0.478 333 T N 0.162 114.703 114.554 -0.022 0.000 2.848 333 T HA 0.432 4.783 4.350 0.001 0.000 0.285 333 T C 1.165 175.860 174.700 -0.008 0.000 0.995 333 T CA -0.537 61.558 62.100 -0.008 0.000 0.970 333 T CB 2.274 71.141 68.868 -0.000 0.000 0.976 333 T HN -0.175 nan 8.240 nan 0.000 0.441 334 L N 1.213 122.437 121.223 0.002 0.000 2.445 334 L HA 0.450 4.790 4.340 0.001 0.000 0.207 334 L C 1.080 177.966 176.870 0.027 0.000 1.053 334 L CA 0.105 54.950 54.840 0.009 0.000 0.841 334 L CB 0.381 42.449 42.059 0.015 0.000 1.074 334 L HN 0.582 nan 8.230 nan 0.000 0.479 335 S N -1.929 113.793 115.700 0.037 0.000 2.636 335 S HA 0.410 4.881 4.470 0.001 0.000 0.268 335 S C -1.444 173.187 174.600 0.052 0.000 1.159 335 S CA -0.469 57.763 58.200 0.055 0.000 0.815 335 S CB 1.838 65.089 63.200 0.085 0.000 1.130 335 S HN -0.052 nan 8.310 nan 0.000 0.471 336 S N 1.535 117.275 115.700 0.066 0.000 2.449 336 S HA 0.690 5.160 4.470 0.001 0.000 0.310 336 S C -1.204 173.445 174.600 0.082 0.000 1.096 336 S CA -0.525 57.710 58.200 0.058 0.000 1.095 336 S CB 0.662 63.895 63.200 0.056 0.000 1.007 336 S HN 0.571 nan 8.310 nan 0.000 0.474 337 L N 7.614 128.858 121.223 0.035 0.000 2.275 337 L HA 0.621 4.961 4.340 0.001 0.000 0.288 337 L C -1.974 174.893 176.870 -0.004 0.000 1.046 337 L CA -1.626 53.209 54.840 -0.009 0.000 0.805 337 L CB 0.755 42.746 42.059 -0.112 0.000 1.193 337 L HN 0.521 nan 8.230 nan 0.000 0.426 338 P HA 0.306 nan 4.420 nan 0.000 0.274 338 P C -0.992 176.294 177.300 -0.023 0.000 1.231 338 P CA -0.564 62.567 63.100 0.052 0.000 0.790 338 P CB 0.726 32.517 31.700 0.152 0.000 0.951 339 A N 2.998 125.808 122.820 -0.016 0.000 2.407 339 A HA 0.291 4.612 4.320 0.001 0.000 0.248 339 A C 0.432 177.970 177.584 -0.077 0.000 1.082 339 A CA -0.471 51.537 52.037 -0.048 0.000 0.785 339 A CB -0.215 18.767 19.000 -0.030 0.000 1.020 339 A HN 0.500 nan 8.150 nan 0.000 0.489 340 L N 2.680 123.836 121.223 -0.112 0.000 2.461 340 L HA 0.229 4.570 4.340 0.001 0.000 0.272 340 L C -1.284 175.485 176.870 -0.168 0.000 1.197 340 L CA -0.720 54.018 54.840 -0.169 0.000 0.836 340 L CB -0.761 41.205 42.059 -0.155 0.000 1.105 340 L HN 0.627 nan 8.230 nan 0.000 0.477 341 P HA 0.101 nan 4.420 nan 0.000 0.277 341 P C -0.325 176.891 177.300 -0.140 0.000 1.271 341 P CA -0.570 62.408 63.100 -0.203 0.000 0.795 341 P CB 0.620 32.106 31.700 -0.356 0.000 1.101 342 S N -0.307 115.349 115.700 -0.073 0.000 2.558 342 S HA 0.003 4.474 4.470 0.001 0.000 0.288 342 S C 1.030 175.598 174.600 -0.052 0.000 1.318 342 S CA -0.410 57.761 58.200 -0.048 0.000 1.056 342 S CB -0.418 62.772 63.200 -0.017 0.000 0.853 342 S HN 0.366 nan 8.310 nan 0.000 0.505 343 L N 3.747 124.944 121.223 -0.043 0.000 2.554 343 L HA 0.375 4.716 4.340 0.001 0.000 0.225 343 L C 0.766 177.632 176.870 -0.007 0.000 1.104 343 L CA 0.803 55.623 54.840 -0.033 0.000 0.866 343 L CB -0.327 41.710 42.059 -0.038 0.000 1.047 343 L HN 0.714 nan 8.230 nan 0.000 0.468 344 E N -1.089 119.108 120.200 -0.004 0.000 2.338 344 E HA 0.420 4.771 4.350 0.001 0.000 0.272 344 E C 1.046 177.655 176.600 0.015 0.000 1.029 344 E CA 0.484 56.886 56.400 0.003 0.000 0.872 344 E CB 0.409 30.109 29.700 0.000 0.000 1.015 344 E HN 0.227 nan 8.360 nan 0.000 0.417 345 G N 2.438 111.249 108.800 0.018 0.000 2.199 345 G HA2 -0.278 3.683 3.960 0.001 0.000 0.254 345 G HA3 -0.278 3.683 3.960 0.001 0.000 0.254 345 G C 0.183 175.107 174.900 0.040 0.000 0.982 345 G CA -0.220 44.895 45.100 0.026 0.000 0.632 345 G HN 0.378 nan 8.290 nan 0.000 0.529 346 L N 1.617 122.868 121.223 0.047 0.000 2.395 346 L HA 0.429 4.769 4.340 0.001 0.000 0.269 346 L C 1.086 177.993 176.870 0.062 0.000 1.133 346 L CA -0.574 54.310 54.840 0.073 0.000 0.812 346 L CB 0.830 42.942 42.059 0.089 0.000 1.125 346 L HN 0.077 nan 8.230 nan 0.000 0.452 347 T N 1.914 116.517 114.554 0.080 0.000 2.928 347 T HA 0.175 4.526 4.350 0.001 0.000 0.305 347 T C 0.031 174.757 174.700 0.044 0.000 1.035 347 T CA -0.247 61.885 62.100 0.054 0.000 1.145 347 T CB 0.721 69.636 68.868 0.078 0.000 0.963 347 T HN 0.231 nan 8.240 nan 0.000 0.545 348 V N 5.536 125.437 119.914 -0.021 0.000 2.459 348 V HA 0.473 4.594 4.120 0.001 0.000 0.295 348 V C 0.241 176.225 176.094 -0.183 0.000 1.029 348 V CA -0.799 61.468 62.300 -0.055 0.000 0.874 348 V CB 1.542 33.334 31.823 -0.052 0.000 0.985 348 V HN 0.735 nan 8.190 nan 0.000 0.438 349 R N 3.418 123.737 120.500 -0.301 0.000 2.534 349 R HA 0.564 4.904 4.340 0.001 0.000 0.301 349 R C -0.760 175.268 176.300 -0.452 0.000 0.961 349 R CA -0.844 54.900 56.100 -0.594 0.000 0.871 349 R CB 2.577 32.115 30.300 -1.271 0.000 1.170 349 R HN 0.590 nan 8.270 nan 0.000 0.446 350 K N 3.510 123.687 120.400 -0.370 0.000 2.274 350 K HA 0.363 4.684 4.320 0.001 0.000 0.262 350 K C -1.321 175.135 176.600 -0.240 0.000 0.961 350 K CA -0.698 55.442 56.287 -0.246 0.000 0.833 350 K CB 0.891 33.292 32.500 -0.164 0.000 1.102 350 K HN 0.259 nan 8.250 nan 0.000 0.436 351 L N 3.856 124.952 121.223 -0.212 0.000 2.343 351 L HA 0.308 4.649 4.340 0.001 0.000 0.278 351 L C -0.712 176.062 176.870 -0.161 0.000 0.996 351 L CA -0.444 54.292 54.840 -0.172 0.000 0.831 351 L CB 1.517 43.456 42.059 -0.201 0.000 1.232 351 L HN 0.574 nan 8.230 nan 0.000 0.413 352 Q N 3.456 123.197 119.800 -0.099 0.000 2.340 352 Q HA 0.569 4.910 4.340 0.001 0.000 0.259 352 Q C -1.319 174.641 176.000 -0.066 0.000 0.964 352 Q CA -0.095 55.659 55.803 -0.081 0.000 0.900 352 Q CB 0.994 29.700 28.738 -0.053 0.000 1.228 352 Q HN 0.562 nan 8.270 nan 0.000 0.449 353 L N 2.909 124.076 121.223 -0.093 0.000 2.326 353 L HA 0.638 4.979 4.340 0.001 0.000 0.278 353 L C 0.079 176.897 176.870 -0.085 0.000 1.092 353 L CA -0.502 54.273 54.840 -0.110 0.000 0.810 353 L CB 1.029 42.954 42.059 -0.223 0.000 1.153 353 L HN 0.837 nan 8.230 nan 0.000 0.439 354 S N 2.782 118.437 115.700 -0.076 0.000 2.607 354 S HA 0.786 5.257 4.470 0.001 0.000 0.273 354 S C -0.926 173.643 174.600 -0.051 0.000 1.148 354 S CA -1.038 57.136 58.200 -0.043 0.000 0.833 354 S CB 2.133 65.323 63.200 -0.016 0.000 1.130 354 S HN 0.539 nan 8.310 nan 0.000 0.470 355 M N 2.127 121.712 119.600 -0.025 0.000 2.090 355 M HA 0.404 4.885 4.480 0.001 0.000 0.277 355 M C -1.925 174.374 176.300 -0.001 0.000 0.935 355 M CA -0.301 54.983 55.300 -0.028 0.000 0.966 355 M CB 1.711 34.291 32.600 -0.033 0.000 1.635 355 M HN 0.825 nan 8.290 nan 0.000 0.446 356 D N 2.773 123.175 120.400 0.003 0.000 2.471 356 D HA 0.639 5.280 4.640 0.001 0.000 0.245 356 D C 0.482 176.791 176.300 0.014 0.000 1.116 356 D CA 0.703 54.709 54.000 0.010 0.000 0.853 356 D CB 1.282 42.088 40.800 0.010 0.000 1.123 356 D HN 0.855 nan 8.370 nan 0.000 0.540 407 A N 1.378 124.214 122.820 0.027 0.000 2.294 407 A HA 0.672 4.993 4.320 0.001 0.000 0.316 407 A C -0.239 177.357 177.584 0.020 0.000 1.359 407 A CA -0.501 51.554 52.037 0.031 0.000 0.956 407 A CB 0.167 19.184 19.000 0.029 0.000 1.155 407 A HN 0.161 nan 8.150 nan 0.000 0.544 408 N N 2.218 120.932 118.700 0.023 0.000 2.498 408 N HA 0.496 5.237 4.740 0.001 0.000 0.287 408 N C -0.476 175.058 175.510 0.041 0.000 1.097 408 N CA 0.042 53.091 53.050 -0.003 0.000 0.973 408 N CB 1.432 39.895 38.487 -0.040 0.000 1.153 408 N HN 0.623 nan 8.380 nan 0.000 0.472 409 K N 0.879 121.296 120.400 0.028 0.000 2.555 409 K HA 0.580 4.900 4.320 0.001 0.000 0.279 409 K C -0.932 175.704 176.600 0.060 0.000 0.986 409 K CA -0.624 55.699 56.287 0.060 0.000 0.880 409 K CB 2.107 34.632 32.500 0.042 0.000 1.474 409 K HN 0.348 nan 8.250 nan 0.000 0.433 410 I N 1.905 122.531 120.570 0.094 0.000 2.466 410 I HA 0.216 4.387 4.170 0.001 0.000 0.289 410 I C -0.489 175.667 176.117 0.066 0.000 1.026 410 I CA -0.851 60.502 61.300 0.088 0.000 1.078 410 I CB 1.656 39.758 38.000 0.169 0.000 1.249 410 I HN 0.630 nan 8.210 nan 0.000 0.429 411 N N 4.585 123.302 118.700 0.028 0.000 2.727 411 N HA -0.192 4.548 4.740 0.001 0.000 0.249 411 N C 0.869 176.391 175.510 0.020 0.000 1.048 411 N CA 1.435 54.494 53.050 0.016 0.000 0.714 411 N CB -0.983 37.519 38.487 0.024 0.000 0.959 411 N HN 1.178 nan 8.380 nan 0.000 0.544 412 G N -1.433 107.378 108.800 0.018 0.000 2.153 412 G HA2 -0.336 3.625 3.960 0.001 0.000 0.252 412 G HA3 -0.336 3.625 3.960 0.001 0.000 0.252 412 G C -0.143 174.773 174.900 0.026 0.000 0.994 412 G CA 0.810 45.921 45.100 0.017 0.000 0.698 412 G HN 0.686 nan 8.290 nan 0.000 0.521 413 Q N -0.275 119.550 119.800 0.042 0.000 2.285 413 Q HA 0.738 5.079 4.340 0.001 0.000 0.269 413 Q C 0.081 176.129 176.000 0.079 0.000 1.030 413 Q CA 0.272 56.104 55.803 0.048 0.000 0.788 413 Q CB 1.562 30.326 28.738 0.044 0.000 1.266 413 Q HN 1.117 nan 8.270 nan 0.000 0.438 414 A N 3.106 125.972 122.820 0.077 0.000 2.407 414 A HA 0.371 4.691 4.320 0.001 0.000 0.248 414 A C -0.479 177.197 177.584 0.154 0.000 1.082 414 A CA -0.342 51.768 52.037 0.123 0.000 0.785 414 A CB -0.028 19.033 19.000 0.103 0.000 1.020 414 A HN 0.803 nan 8.150 nan 0.000 0.489 415 F N 1.884 121.881 119.950 0.078 0.000 2.579 415 F HA 0.096 4.624 4.527 0.001 0.000 0.397 415 F C 0.133 175.952 175.800 0.032 0.000 1.027 415 F CA 0.659 58.696 58.000 0.060 0.000 1.217 415 F CB 0.284 39.334 39.000 0.084 0.000 0.986 415 F HN 0.546 nan 8.300 nan 0.000 0.551 416 D N 7.059 127.000 120.400 -0.765 0.000 2.462 416 D HA 0.102 4.743 4.640 0.001 0.000 0.245 416 D C 0.741 176.360 176.300 -1.135 0.000 1.122 416 D CA -0.403 53.137 54.000 -0.766 0.000 0.864 416 D CB 1.204 41.803 40.800 -0.335 0.000 1.098 416 D HN 0.827 nan 8.370 nan 0.000 0.541 417 M N 3.239 122.052 119.600 -1.311 0.000 2.460 417 M HA -0.103 4.378 4.480 0.001 0.000 0.263 417 M C 0.129 176.187 176.300 -0.404 0.000 1.071 417 M CA 1.325 56.117 55.300 -0.846 0.000 1.096 417 M CB 0.159 32.402 32.600 -0.594 0.000 1.408 417 M HN 0.177 nan 8.290 nan 0.000 0.463 418 N N -0.230 118.260 118.700 -0.349 0.000 2.299 418 N HA 0.039 4.779 4.740 0.001 0.000 0.187 418 N C -0.433 174.965 175.510 -0.186 0.000 1.099 418 N CA 0.284 53.200 53.050 -0.222 0.000 0.867 418 N CB 0.465 38.848 38.487 -0.174 0.000 0.974 418 N HN -0.021 nan 8.380 nan 0.000 0.477 419 K N 1.108 121.384 120.400 -0.207 0.000 2.675 419 K HA 0.369 4.690 4.320 0.001 0.000 0.224 419 K C -2.959 173.565 176.600 -0.126 0.000 1.003 419 K CA -2.200 54.001 56.287 -0.144 0.000 1.034 419 K CB 0.883 33.311 32.500 -0.121 0.000 1.218 419 K HN -0.175 nan 8.250 nan 0.000 0.507 420 P HA 0.054 nan 4.420 nan 0.000 0.265 420 P C 0.560 177.814 177.300 -0.077 0.000 1.193 420 P CA -0.087 62.953 63.100 -0.100 0.000 0.765 420 P CB 0.734 32.364 31.700 -0.116 0.000 0.823 421 M N 3.497 123.039 119.600 -0.096 0.000 2.200 421 M HA 0.030 4.510 4.480 0.001 0.000 0.265 421 M C -0.179 176.179 176.300 0.096 0.000 1.066 421 M CA 1.741 57.037 55.300 -0.007 0.000 1.127 421 M CB 0.034 32.667 32.600 0.055 0.000 1.379 421 M HN 0.384 nan 8.290 nan 0.000 0.420 422 F N -2.211 117.772 119.950 0.055 0.000 2.711 422 F HA 0.753 5.280 4.527 0.001 0.000 0.313 422 F C -1.435 174.427 175.800 0.104 0.000 1.141 422 F CA -1.549 56.471 58.000 0.034 0.000 0.941 422 F CB 0.675 39.649 39.000 -0.044 0.000 1.349 422 F HN -0.248 nan 8.300 nan 0.000 0.464 423 A N 1.347 124.380 122.820 0.355 0.000 2.273 423 A HA 0.877 5.198 4.320 0.001 0.000 0.315 423 A C -0.409 177.416 177.584 0.402 0.000 1.256 423 A CA -0.217 51.990 52.037 0.283 0.000 0.851 423 A CB 0.212 19.302 19.000 0.151 0.000 1.172 423 A HN 1.486 nan 8.150 nan 0.000 0.508 424 A N 1.822 124.933 122.820 0.486 0.000 2.271 424 A HA 0.800 5.120 4.320 0.001 0.000 0.288 424 A C 0.538 178.336 177.584 0.356 0.000 1.094 424 A CA 0.085 52.418 52.037 0.493 0.000 0.828 424 A CB 0.570 19.976 19.000 0.678 0.000 1.091 424 A HN 2.055 nan 8.150 nan 0.000 0.493 425 A N 0.785 123.819 122.820 0.357 0.000 2.290 425 A HA 0.551 4.871 4.320 0.001 0.000 0.310 425 A C 0.227 178.001 177.584 0.317 0.000 1.202 425 A CA -0.558 51.647 52.037 0.280 0.000 0.837 425 A CB 0.218 19.352 19.000 0.223 0.000 1.139 425 A HN 0.838 nan 8.150 nan 0.000 0.509 426 K N 1.661 122.225 120.400 0.273 0.000 2.326 426 K HA 0.388 4.708 4.320 0.001 0.000 0.275 426 K C 1.122 177.816 176.600 0.155 0.000 1.018 426 K CA 1.047 57.484 56.287 0.250 0.000 0.962 426 K CB 0.185 32.821 32.500 0.226 0.000 0.953 426 K HN 1.630 nan 8.250 nan 0.000 0.475 427 G N 2.438 111.289 108.800 0.086 0.000 2.155 427 G HA2 -0.284 3.676 3.960 0.001 0.000 0.257 427 G HA3 -0.284 3.676 3.960 0.001 0.000 0.257 427 G C -0.403 174.462 174.900 -0.058 0.000 0.983 427 G CA 0.345 45.431 45.100 -0.024 0.000 0.676 427 G HN 0.617 nan 8.290 nan 0.000 0.528 428 Q N -0.879 118.918 119.800 -0.006 0.000 2.353 428 Q HA 0.549 4.889 4.340 0.001 0.000 0.268 428 Q C -0.768 175.222 176.000 -0.018 0.000 1.045 428 Q CA -1.030 54.776 55.803 0.005 0.000 0.811 428 Q CB 1.572 30.377 28.738 0.111 0.000 1.305 428 Q HN 0.281 nan 8.270 nan 0.000 0.447 429 Y N 1.404 121.745 120.300 0.068 0.000 2.511 429 Y HA 0.055 4.606 4.550 0.001 0.000 0.332 429 Y C 0.461 176.408 175.900 0.077 0.000 1.177 429 Y CA 0.544 58.671 58.100 0.044 0.000 1.422 429 Y CB 0.615 39.095 38.460 0.034 0.000 1.271 429 Y HN 0.428 nan 8.280 nan 0.000 0.550 430 E N 2.741 123.087 120.200 0.244 0.000 2.312 430 E HA 0.499 4.850 4.350 0.001 0.000 0.267 430 E C -0.998 175.738 176.600 0.226 0.000 0.894 430 E CA -1.262 55.296 56.400 0.263 0.000 0.773 430 E CB 1.996 31.958 29.700 0.438 0.000 1.241 430 E HN 0.462 nan 8.360 nan 0.000 0.432 431 R N 1.505 122.144 120.500 0.232 0.000 2.229 431 R HA 0.292 4.633 4.340 0.001 0.000 0.332 431 R C -1.180 175.309 176.300 0.314 0.000 0.989 431 R CA -0.579 55.628 56.100 0.179 0.000 0.842 431 R CB 0.784 31.130 30.300 0.078 0.000 1.119 431 R HN 0.327 nan 8.270 nan 0.000 0.456 432 W N 2.996 124.232 121.300 -0.107 0.000 2.429 432 W HA 0.352 5.013 4.660 0.001 0.000 0.314 432 W C -0.521 175.909 176.519 -0.147 0.000 1.062 432 W CA -0.730 56.535 57.345 -0.133 0.000 1.211 432 W CB 1.396 30.784 29.460 -0.119 0.000 1.305 432 W HN 0.151 nan 8.180 nan 0.000 0.476 433 V N 6.348 126.270 119.914 0.014 0.000 2.347 433 V HA 0.392 4.513 4.120 0.001 0.000 0.280 433 V C -0.270 175.759 176.094 -0.108 0.000 1.021 433 V CA -0.829 61.443 62.300 -0.047 0.000 0.847 433 V CB 0.813 32.598 31.823 -0.063 0.000 0.990 433 V HN 0.220 nan 8.190 nan 0.000 0.444 434 I N 4.087 124.580 120.570 -0.128 0.000 2.382 434 I HA 0.446 4.616 4.170 0.001 0.000 0.286 434 I C 0.213 176.241 176.117 -0.149 0.000 1.002 434 I CA 0.156 61.313 61.300 -0.238 0.000 1.135 434 I CB 1.917 39.650 38.000 -0.446 0.000 1.288 434 I HN 0.537 nan 8.210 nan 0.000 0.448 435 S N 3.564 119.183 115.700 -0.135 0.000 2.451 435 S HA 0.676 5.146 4.470 0.001 0.000 0.301 435 S C 0.721 175.296 174.600 -0.042 0.000 1.116 435 S CA -0.452 57.708 58.200 -0.067 0.000 1.093 435 S CB 1.162 64.328 63.200 -0.057 0.000 1.017 435 S HN 0.838 nan 8.310 nan 0.000 0.482 436 G N 3.025 111.838 108.800 0.021 0.000 3.502 436 G HA2 0.256 4.217 3.960 0.001 0.000 0.267 436 G HA3 0.256 4.217 3.960 0.001 0.000 0.267 436 G C -0.097 174.844 174.900 0.069 0.000 1.090 436 G CA -0.154 44.995 45.100 0.083 0.000 0.795 436 G HN 0.651 nan 8.290 nan 0.000 0.535 437 V N 1.386 121.317 119.914 0.030 0.000 2.420 437 V HA 0.474 4.595 4.120 0.001 0.000 0.274 437 V C 1.358 177.466 176.094 0.023 0.000 1.003 437 V CA 1.577 63.891 62.300 0.023 0.000 1.092 437 V CB 0.271 32.097 31.823 0.006 0.000 1.002 437 V HN 0.529 nan 8.190 nan 0.000 0.473 438 G N 4.797 113.618 108.800 0.035 0.000 4.172 438 G HA2 -0.043 3.918 3.960 0.001 0.000 0.204 438 G HA3 -0.043 3.918 3.960 0.001 0.000 0.204 438 G C -0.257 174.672 174.900 0.049 0.000 1.256 438 G CA 0.127 45.247 45.100 0.033 0.000 0.886 438 G HN 0.809 nan 8.290 nan 0.000 0.344 439 D N -0.864 119.584 120.400 0.081 0.000 2.614 439 D HA 0.699 5.340 4.640 0.001 0.000 0.264 439 D C 0.739 177.095 176.300 0.092 0.000 1.092 439 D CA -0.892 53.162 54.000 0.091 0.000 1.071 439 D CB 0.810 41.684 40.800 0.124 0.000 1.443 439 D HN -0.046 nan 8.370 nan 0.000 0.528 440 M N -0.105 119.533 119.600 0.064 0.000 2.405 440 M HA 0.210 4.691 4.480 0.001 0.000 0.292 440 M C -0.438 175.860 176.300 -0.004 0.000 1.111 440 M CA -0.128 55.192 55.300 0.033 0.000 0.979 440 M CB -0.024 32.587 32.600 0.020 0.000 1.426 440 M HN 0.445 nan 8.290 nan 0.000 0.509 441 M N 0.900 120.490 119.600 -0.016 0.000 2.198 441 M HA 0.233 4.714 4.480 0.001 0.000 0.315 441 M C -0.015 176.060 176.300 -0.375 0.000 1.134 441 M CA -0.660 54.558 55.300 -0.136 0.000 1.171 441 M CB 0.270 32.852 32.600 -0.030 0.000 1.413 441 M HN 0.076 nan 8.290 nan 0.000 0.467 442 L N 3.614 124.654 121.223 -0.304 0.000 2.281 442 L HA 0.248 4.588 4.340 0.001 0.000 0.285 442 L C -0.790 175.919 176.870 -0.269 0.000 1.074 442 L CA 0.332 55.035 54.840 -0.230 0.000 0.817 442 L CB -0.026 41.977 42.059 -0.094 0.000 1.168 442 L HN 0.424 nan 8.230 nan 0.000 0.434 443 H N 5.438 124.631 119.070 0.205 0.000 2.786 443 H HA 0.355 4.912 4.556 0.001 0.000 0.284 443 H C -2.453 173.053 175.328 0.297 0.000 1.104 443 H CA -2.245 53.973 56.048 0.284 0.000 1.339 443 H CB 0.851 30.809 29.762 0.327 0.000 1.427 443 H HN 0.464 nan 8.280 nan 0.000 0.497 444 P HA 0.033 nan 4.420 nan 0.000 0.274 444 P C -0.273 177.293 177.300 0.443 0.000 1.291 444 P CA -0.092 63.221 63.100 0.355 0.000 0.815 444 P CB -0.206 31.655 31.700 0.269 0.000 0.897 445 F N 4.440 124.580 119.950 0.317 0.000 2.411 445 F HA 0.335 4.863 4.527 0.001 0.000 0.355 445 F C 0.404 176.429 175.800 0.375 0.000 1.117 445 F CA -0.282 57.904 58.000 0.310 0.000 1.139 445 F CB 0.455 39.605 39.000 0.250 0.000 1.120 445 F HN 0.327 nan 8.300 nan 0.000 0.493 446 H N 5.967 124.829 119.070 -0.347 0.000 2.495 446 H HA 0.596 5.153 4.556 0.001 0.000 0.348 446 H C -1.264 173.935 175.328 -0.216 0.000 1.113 446 H CA -0.818 55.153 56.048 -0.129 0.000 1.195 446 H CB 1.086 30.816 29.762 -0.053 0.000 1.521 446 H HN 0.586 nan 8.280 nan 0.000 0.509 447 I N 5.489 125.876 120.570 -0.304 0.000 2.389 447 I HA 0.197 4.368 4.170 0.001 0.000 0.288 447 I C 0.221 176.224 176.117 -0.190 0.000 0.999 447 I CA -0.617 60.637 61.300 -0.077 0.000 1.129 447 I CB 1.133 39.237 38.000 0.173 0.000 1.288 447 I HN 0.596 nan 8.210 nan 0.000 0.444 448 H N 4.134 123.073 119.070 -0.219 0.000 2.757 448 H HA 0.157 4.714 4.556 0.001 0.000 0.370 448 H C 1.127 176.305 175.328 -0.250 0.000 1.172 448 H CA 0.649 56.582 56.048 -0.191 0.000 1.426 448 H CB 0.985 30.700 29.762 -0.078 0.000 1.438 448 H HN 0.966 nan 8.280 nan 0.000 0.612 449 G N 1.351 110.024 108.800 -0.211 0.000 2.143 449 G HA2 -0.272 3.688 3.960 0.001 0.000 0.249 449 G HA3 -0.272 3.688 3.960 0.001 0.000 0.249 449 G C 0.280 175.174 174.900 -0.009 0.000 0.981 449 G CA 0.519 45.391 45.100 -0.380 0.000 0.665 449 G HN 0.838 nan 8.290 nan 0.000 0.528 450 T N -0.809 113.734 114.554 -0.018 0.000 2.840 450 T HA 0.573 4.924 4.350 0.001 0.000 0.317 450 T C -1.834 172.806 174.700 -0.100 0.000 1.401 450 T CA -0.439 61.615 62.100 -0.077 0.000 1.028 450 T CB 1.773 70.509 68.868 -0.221 0.000 1.317 450 T HN 0.134 nan 8.240 nan 0.000 0.495 451 Q N 2.803 122.524 119.800 -0.131 0.000 2.333 451 Q HA 0.504 4.845 4.340 0.001 0.000 0.268 451 Q C -0.916 175.154 176.000 0.118 0.000 1.007 451 Q CA -0.482 55.250 55.803 -0.118 0.000 0.810 451 Q CB 1.546 30.180 28.738 -0.173 0.000 1.264 451 Q HN 0.656 nan 8.270 nan 0.000 0.452 452 F N -0.160 119.911 119.950 0.202 0.000 2.585 452 F HA 0.757 5.284 4.527 0.001 0.000 0.350 452 F C -0.135 175.779 175.800 0.190 0.000 1.074 452 F CA -1.319 56.784 58.000 0.171 0.000 1.032 452 F CB 0.869 39.855 39.000 -0.023 0.000 1.330 452 F HN 0.083 nan 8.300 nan 0.000 0.495 453 R N 1.451 122.213 120.500 0.437 0.000 2.494 453 R HA 0.495 4.835 4.340 0.001 0.000 0.305 453 R C -0.983 175.447 176.300 0.217 0.000 0.959 453 R CA -0.743 55.459 56.100 0.170 0.000 0.864 453 R CB 1.858 32.126 30.300 -0.054 0.000 1.159 453 R HN 0.768 nan 8.270 nan 0.000 0.446 454 I N 4.312 125.001 120.570 0.197 0.000 2.471 454 I HA -0.003 4.167 4.170 0.001 0.000 0.286 454 I C 1.567 177.704 176.117 0.033 0.000 1.079 454 I CA 0.069 61.447 61.300 0.131 0.000 1.398 454 I CB 0.716 38.809 38.000 0.156 0.000 1.403 454 I HN 0.441 nan 8.210 nan 0.000 0.530 455 L N 3.895 125.121 121.223 0.005 0.000 2.200 455 L HA 0.143 4.484 4.340 0.001 0.000 0.200 455 L C 0.945 177.812 176.870 -0.006 0.000 1.072 455 L CA 0.710 55.541 54.840 -0.014 0.000 0.787 455 L CB -0.073 41.971 42.059 -0.025 0.000 0.957 455 L HN 0.555 nan 8.230 nan 0.000 0.459 456 S N -0.263 115.438 115.700 0.001 0.000 2.614 456 S HA 0.282 4.752 4.470 0.001 0.000 0.288 456 S C -0.987 173.628 174.600 0.024 0.000 1.137 456 S CA -0.600 57.605 58.200 0.008 0.000 0.992 456 S CB 1.609 64.809 63.200 0.001 0.000 1.026 456 S HN 0.202 nan 8.310 nan 0.000 0.486 457 E N 3.470 123.691 120.200 0.034 0.000 2.073 457 E HA 0.341 4.691 4.350 0.001 0.000 0.269 457 E C -0.152 176.477 176.600 0.048 0.000 0.917 457 E CA -0.255 56.178 56.400 0.056 0.000 0.757 457 E CB 0.297 30.037 29.700 0.067 0.000 1.111 457 E HN 0.749 nan 8.360 nan 0.000 0.410 458 N N 3.925 122.656 118.700 0.051 0.000 2.721 458 N HA -0.250 4.491 4.740 0.001 0.000 0.249 458 N C 0.424 175.952 175.510 0.030 0.000 1.072 458 N CA 1.720 54.797 53.050 0.046 0.000 0.710 458 N CB -1.111 37.410 38.487 0.057 0.000 0.993 458 N HN 0.907 nan 8.380 nan 0.000 0.547 459 G N -1.972 106.841 108.800 0.021 0.000 2.176 459 G HA2 -0.286 3.675 3.960 0.001 0.000 0.232 459 G HA3 -0.286 3.675 3.960 0.001 0.000 0.232 459 G C -0.101 174.805 174.900 0.010 0.000 0.986 459 G CA 0.566 45.674 45.100 0.013 0.000 0.643 459 G HN 0.601 nan 8.290 nan 0.000 0.522 460 K N 0.628 121.036 120.400 0.013 0.000 2.443 460 K HA 0.568 4.889 4.320 0.001 0.000 0.251 460 K C -2.815 173.789 176.600 0.008 0.000 0.972 460 K CA -2.163 54.130 56.287 0.009 0.000 0.833 460 K CB 2.965 35.472 32.500 0.011 0.000 1.317 460 K HN -0.024 nan 8.250 nan 0.000 0.441 461 P HA 0.084 nan 4.420 nan 0.000 0.272 461 P C -2.500 174.798 177.300 -0.003 0.000 1.223 461 P CA -1.090 62.009 63.100 -0.002 0.000 0.784 461 P CB -0.479 31.216 31.700 -0.007 0.000 0.923 462 P HA 0.086 nan 4.420 nan 0.000 0.271 462 P C -0.141 177.133 177.300 -0.043 0.000 1.216 462 P CA -0.015 63.075 63.100 -0.018 0.000 0.776 462 P CB 0.347 32.041 31.700 -0.010 0.000 0.881 463 A N 3.210 125.982 122.820 -0.079 0.000 2.547 463 A HA 0.272 4.593 4.320 0.001 0.000 0.233 463 A C 1.827 179.345 177.584 -0.110 0.000 1.067 463 A CA 0.442 52.423 52.037 -0.093 0.000 0.763 463 A CB -0.488 18.423 19.000 -0.149 0.000 1.007 463 A HN 0.643 nan 8.150 nan 0.000 0.506 464 A N 1.015 123.834 122.820 -0.002 0.000 1.917 464 A HA -0.229 4.092 4.320 0.001 0.000 0.219 464 A C 1.776 179.388 177.584 0.046 0.000 1.182 464 A CA 2.074 54.129 52.037 0.031 0.000 0.633 464 A CB -1.073 17.969 19.000 0.071 0.000 0.819 464 A HN 1.163 nan 8.150 nan 0.000 0.448 465 H N -1.469 117.622 119.070 0.034 0.000 2.555 465 H HA 0.164 4.721 4.556 0.001 0.000 0.269 465 H C 1.262 176.710 175.328 0.200 0.000 0.988 465 H CA 0.996 57.094 56.048 0.083 0.000 1.178 465 H CB -0.220 29.544 29.762 0.003 0.000 1.373 465 H HN 0.537 nan 8.280 nan 0.000 0.588 466 R N 0.283 120.638 120.500 -0.242 0.000 2.432 466 R HA 0.361 4.702 4.340 0.001 0.000 0.260 466 R C 1.264 177.552 176.300 -0.019 0.000 0.935 466 R CA 0.448 56.508 56.100 -0.066 0.000 1.080 466 R CB 0.749 30.955 30.300 -0.157 0.000 1.155 466 R HN 0.257 nan 8.270 nan 0.000 0.531 467 A N 0.558 123.354 122.820 -0.040 0.000 2.275 467 A HA 0.273 4.593 4.320 0.001 0.000 0.212 467 A C 1.123 178.630 177.584 -0.129 0.000 1.201 467 A CA 0.317 52.316 52.037 -0.062 0.000 0.843 467 A CB 0.201 19.165 19.000 -0.061 0.000 0.873 467 A HN 0.320 nan 8.150 nan 0.000 0.492 468 G N -1.066 107.660 108.800 -0.125 0.000 3.022 468 G HA2 0.392 4.353 3.960 0.001 0.000 0.157 468 G HA3 0.392 4.353 3.960 0.001 0.000 0.157 468 G C -0.703 174.016 174.900 -0.302 0.000 1.468 468 G CA -0.914 44.013 45.100 -0.287 0.000 1.058 468 G HN 0.422 nan 8.290 nan 0.000 0.581 469 W N 1.385 122.679 121.300 -0.011 0.000 2.335 469 W HA 0.554 5.215 4.660 0.001 0.000 0.306 469 W C 0.137 176.571 176.519 -0.142 0.000 1.216 469 W CA -0.535 56.772 57.345 -0.065 0.000 1.237 469 W CB 1.021 30.448 29.460 -0.055 0.000 1.243 469 W HN -0.092 nan 8.180 nan 0.000 0.493 470 K N 2.166 122.547 120.400 -0.032 0.000 2.426 470 K HA 0.184 4.505 4.320 0.001 0.000 0.251 470 K C -0.129 175.953 176.600 -0.863 0.000 0.941 470 K CA -0.656 55.453 56.287 -0.298 0.000 0.808 470 K CB 1.990 34.395 32.500 -0.157 0.000 1.265 470 K HN 0.530 nan 8.250 nan 0.000 0.432 471 D N -1.506 118.574 120.400 -0.535 0.000 2.469 471 D HA 0.082 4.722 4.640 0.001 0.000 0.213 471 D C -0.453 175.903 176.300 0.092 0.000 1.135 471 D CA -0.033 53.692 54.000 -0.458 0.000 0.834 471 D CB 0.616 41.441 40.800 0.042 0.000 1.009 471 D HN 0.247 nan 8.370 nan 0.000 0.507 472 T N -0.148 114.501 114.554 0.158 0.000 2.912 472 T HA 0.576 4.927 4.350 0.001 0.000 0.299 472 T C -1.453 173.549 174.700 0.505 0.000 1.052 472 T CA -0.797 61.565 62.100 0.437 0.000 0.996 472 T CB 2.557 71.592 68.868 0.278 0.000 1.070 472 T HN -0.057 nan 8.240 nan 0.000 0.465 473 V N 2.466 122.698 119.914 0.530 0.000 2.760 473 V HA 0.587 4.708 4.120 0.001 0.000 0.309 473 V C -0.700 175.589 176.094 0.325 0.000 1.077 473 V CA -0.984 61.555 62.300 0.399 0.000 0.910 473 V CB 1.944 33.979 31.823 0.354 0.000 1.008 473 V HN 0.835 nan 8.190 nan 0.000 0.424 474 K N 4.454 124.997 120.400 0.239 0.000 2.368 474 K HA 0.490 4.810 4.320 0.001 0.000 0.282 474 K C -1.315 175.397 176.600 0.188 0.000 1.035 474 K CA -0.134 56.274 56.287 0.203 0.000 0.973 474 K CB 1.042 33.628 32.500 0.144 0.000 0.957 474 K HN 0.562 nan 8.250 nan 0.000 0.474 475 V N 4.660 124.705 119.914 0.217 0.000 2.483 475 V HA 0.286 4.406 4.120 0.001 0.000 0.297 475 V C -0.631 175.577 176.094 0.190 0.000 1.027 475 V CA -0.604 61.812 62.300 0.194 0.000 0.855 475 V CB 1.428 33.379 31.823 0.212 0.000 0.995 475 V HN 0.905 nan 8.190 nan 0.000 0.424 476 E N 3.544 123.818 120.200 0.124 0.000 2.738 476 E HA 0.438 4.788 4.350 0.001 0.000 0.347 476 E C 0.643 177.281 176.600 0.064 0.000 1.077 476 E CA 0.466 56.910 56.400 0.074 0.000 0.755 476 E CB 0.885 30.603 29.700 0.030 0.000 1.576 476 E HN 1.050 nan 8.360 nan 0.000 0.379 477 G N 2.957 111.809 108.800 0.086 0.000 2.162 477 G HA2 -0.285 3.675 3.960 0.001 0.000 0.260 477 G HA3 -0.285 3.675 3.960 0.001 0.000 0.260 477 G C 0.178 175.105 174.900 0.046 0.000 0.976 477 G CA 0.649 45.785 45.100 0.061 0.000 0.655 477 G HN 0.524 nan 8.290 nan 0.000 0.533 478 N N -1.721 117.009 118.700 0.050 0.000 3.479 478 N HA 0.670 5.411 4.740 0.001 0.000 0.336 478 N C -0.925 174.602 175.510 0.028 0.000 1.623 478 N CA 0.222 53.291 53.050 0.032 0.000 0.759 478 N CB 1.700 40.205 38.487 0.029 0.000 2.016 478 N HN 0.238 nan 8.380 nan 0.000 0.637 479 V N 0.619 120.543 119.914 0.016 0.000 2.604 479 V HA 0.585 4.705 4.120 0.001 0.000 0.305 479 V C -0.357 175.739 176.094 0.005 0.000 1.043 479 V CA -0.585 61.715 62.300 -0.000 0.000 0.888 479 V CB 1.510 33.325 31.823 -0.012 0.000 0.995 479 V HN 0.590 nan 8.190 nan 0.000 0.429 480 S N 2.533 118.230 115.700 -0.004 0.000 2.607 480 S HA 0.702 5.173 4.470 0.001 0.000 0.303 480 S C -0.798 173.790 174.600 -0.019 0.000 1.086 480 S CA -0.701 57.502 58.200 0.005 0.000 0.995 480 S CB 2.099 65.320 63.200 0.034 0.000 1.084 480 S HN 0.841 nan 8.310 nan 0.000 0.507 481 E N 1.216 121.405 120.200 -0.018 0.000 2.275 481 E HA 0.590 4.941 4.350 0.001 0.000 0.270 481 E C -1.525 175.040 176.600 -0.058 0.000 0.882 481 E CA -0.760 55.622 56.400 -0.029 0.000 0.758 481 E CB 1.483 31.172 29.700 -0.018 0.000 1.195 481 E HN 0.496 nan 8.360 nan 0.000 0.419 482 V N 1.690 121.537 119.914 -0.113 0.000 2.914 482 V HA 0.669 4.789 4.120 0.001 0.000 0.314 482 V C -1.221 174.783 176.094 -0.150 0.000 1.084 482 V CA -1.091 61.077 62.300 -0.221 0.000 0.963 482 V CB 1.668 33.056 31.823 -0.725 0.000 1.025 482 V HN 0.629 nan 8.190 nan 0.000 0.432 483 L N 5.036 126.208 121.223 -0.086 0.000 2.276 483 L HA 0.796 5.137 4.340 0.001 0.000 0.286 483 L C -0.230 176.653 176.870 0.023 0.000 1.024 483 L CA -0.145 54.684 54.840 -0.019 0.000 0.826 483 L CB 1.252 43.300 42.059 -0.019 0.000 1.211 483 L HN 0.955 nan 8.230 nan 0.000 0.422 484 V N 2.335 122.193 119.914 -0.093 0.000 2.769 484 V HA 0.744 4.865 4.120 0.001 0.000 0.312 484 V C -0.791 175.145 176.094 -0.263 0.000 1.061 484 V CA -0.816 61.317 62.300 -0.279 0.000 0.931 484 V CB 1.782 33.109 31.823 -0.827 0.000 1.010 484 V HN 0.847 nan 8.190 nan 0.000 0.433 485 K N 3.006 123.157 120.400 -0.415 0.000 2.513 485 K HA 0.636 4.956 4.320 0.001 0.000 0.251 485 K C -2.104 174.171 176.600 -0.542 0.000 0.939 485 K CA -0.597 55.436 56.287 -0.423 0.000 0.793 485 K CB 1.998 34.226 32.500 -0.453 0.000 1.241 485 K HN 0.659 nan 8.250 nan 0.000 0.431 486 F N 3.131 123.079 119.950 -0.005 0.000 2.411 486 F HA 0.331 4.859 4.527 0.001 0.000 0.352 486 F C 1.072 176.853 175.800 -0.031 0.000 1.123 486 F CA -0.833 57.192 58.000 0.041 0.000 1.044 486 F CB 1.410 40.532 39.000 0.204 0.000 1.135 486 F HN 0.531 nan 8.300 nan 0.000 0.461 487 N N 1.349 120.048 118.700 -0.002 0.000 2.412 487 N HA -0.026 4.715 4.740 0.001 0.000 0.184 487 N C -0.156 174.994 175.510 -0.601 0.000 1.101 487 N CA 0.498 53.346 53.050 -0.338 0.000 0.881 487 N CB -0.042 38.127 38.487 -0.531 0.000 0.969 487 N HN 0.527 nan 8.380 nan 0.000 0.459 488 H N -0.515 118.696 119.070 0.235 0.000 2.928 488 H HA 0.275 4.832 4.556 0.001 0.000 0.371 488 H C -0.654 174.826 175.328 0.254 0.000 1.186 488 H CA -0.633 55.541 56.048 0.210 0.000 1.134 488 H CB 1.565 31.450 29.762 0.204 0.000 1.824 488 H HN -0.067 nan 8.280 nan 0.000 0.554 489 D N 0.580 121.141 120.400 0.268 0.000 2.329 489 D HA 0.488 5.128 4.640 0.001 0.000 0.246 489 D C -0.205 176.046 176.300 -0.082 0.000 1.111 489 D CA -0.281 53.801 54.000 0.136 0.000 0.941 489 D CB 1.795 42.688 40.800 0.155 0.000 1.169 489 D HN 0.574 nan 8.370 nan 0.000 0.441 490 A N 2.078 124.746 122.820 -0.254 0.000 2.476 490 A HA 0.503 4.823 4.320 0.001 0.000 0.280 490 A C -2.722 174.684 177.584 -0.296 0.000 1.081 490 A CA -1.169 50.567 52.037 -0.502 0.000 0.753 490 A CB 1.910 20.165 19.000 -1.242 0.000 1.248 490 A HN 0.237 nan 8.150 nan 0.000 0.424 491 P HA 0.239 nan 4.420 nan 0.000 0.279 491 P C 0.542 177.745 177.300 -0.161 0.000 1.276 491 P CA -0.497 62.523 63.100 -0.132 0.000 0.801 491 P CB 0.987 32.644 31.700 -0.072 0.000 1.127 492 K N 0.349 120.665 120.400 -0.140 0.000 2.152 492 K HA -0.185 4.136 4.320 0.001 0.000 0.206 492 K C 1.097 177.578 176.600 -0.198 0.000 1.048 492 K CA 1.780 57.974 56.287 -0.156 0.000 0.933 492 K CB -0.578 31.846 32.500 -0.126 0.000 0.721 492 K HN 0.191 nan 8.250 nan 0.000 0.447 493 E N 0.349 120.419 120.200 -0.216 0.000 2.347 493 E HA -0.031 4.320 4.350 0.001 0.000 0.196 493 E C 0.055 176.240 176.600 -0.692 0.000 1.008 493 E CA 0.761 56.934 56.400 -0.379 0.000 0.852 493 E CB 0.147 29.653 29.700 -0.323 0.000 0.783 493 E HN 0.422 nan 8.360 nan 0.000 0.505 494 H N -0.972 118.003 119.070 -0.157 0.000 2.695 494 H HA 0.463 5.020 4.556 0.001 0.000 0.222 494 H C -0.749 174.409 175.328 -0.283 0.000 1.412 494 H CA -0.510 55.431 56.048 -0.178 0.000 1.347 494 H CB 0.085 29.756 29.762 -0.152 0.000 1.858 494 H HN 0.047 nan 8.280 nan 0.000 0.519 495 A N 0.992 123.675 122.820 -0.229 0.000 2.332 495 A HA 0.370 4.691 4.320 0.001 0.000 0.258 495 A C -0.521 176.821 177.584 -0.403 0.000 1.087 495 A CA -0.218 51.604 52.037 -0.358 0.000 0.802 495 A CB 0.429 19.263 19.000 -0.276 0.000 1.042 495 A HN 0.310 nan 8.150 nan 0.000 0.489 496 Y N 0.630 120.567 120.300 -0.605 0.000 2.326 496 Y HA 0.335 4.886 4.550 0.001 0.000 0.333 496 Y C 0.840 176.317 175.900 -0.704 0.000 1.240 496 Y CA -0.396 57.269 58.100 -0.725 0.000 1.365 496 Y CB 0.560 38.288 38.460 -1.220 0.000 1.289 496 Y HN 0.433 nan 8.280 nan 0.000 0.548 497 M N 2.001 121.331 119.600 -0.450 0.000 2.472 497 M HA 0.652 5.132 4.480 0.001 0.000 0.331 497 M C -0.535 175.766 176.300 0.001 0.000 1.170 497 M CA -0.946 54.123 55.300 -0.385 0.000 1.009 497 M CB 1.537 33.645 32.600 -0.820 0.000 1.672 497 M HN 0.668 nan 8.290 nan 0.000 0.453 498 A N 2.427 125.390 122.820 0.238 0.000 2.359 498 A HA 0.800 5.121 4.320 0.001 0.000 0.303 498 A C -1.125 176.470 177.584 0.018 0.000 1.066 498 A CA -0.500 51.638 52.037 0.168 0.000 0.730 498 A CB 0.696 20.030 19.000 0.556 0.000 1.211 498 A HN 1.067 nan 8.150 nan 0.000 0.439 499 H N -1.256 117.517 119.070 -0.495 0.000 3.003 499 H HA 0.569 5.125 4.556 0.001 0.000 0.327 499 H C -0.697 174.513 175.328 -0.196 0.000 1.353 499 H CA -0.714 55.210 56.048 -0.206 0.000 1.142 499 H CB 0.455 30.197 29.762 -0.034 0.000 1.864 499 H HN 0.807 nan 8.280 nan 0.000 0.529 500 C N 2.220 121.709 119.300 0.315 0.000 2.648 500 C HA 0.092 4.552 4.460 0.001 0.000 0.419 500 C C 1.188 176.457 174.990 0.464 0.000 1.352 500 C CA 0.006 59.282 59.018 0.430 0.000 1.816 500 C CB -0.889 27.171 27.740 0.533 0.000 2.598 500 C HN 1.006 nan 8.230 nan 0.000 0.598 501 H N 3.921 123.187 119.070 0.326 0.000 2.517 501 H HA 0.185 4.742 4.556 0.001 0.000 0.282 501 H C 0.422 175.889 175.328 0.231 0.000 1.023 501 H CA 0.142 56.391 56.048 0.335 0.000 1.169 501 H CB 0.150 30.090 29.762 0.295 0.000 1.454 501 H HN 0.684 nan 8.280 nan 0.000 0.556 502 L N 2.022 123.409 121.223 0.274 0.000 2.433 502 L HA 0.033 4.373 4.340 0.001 0.000 0.284 502 L C 0.933 177.857 176.870 0.090 0.000 1.120 502 L CA -0.241 54.658 54.840 0.098 0.000 0.879 502 L CB 0.199 42.182 42.059 -0.125 0.000 1.232 502 L HN 0.229 nan 8.230 nan 0.000 0.454 503 L N 2.849 124.120 121.223 0.081 0.000 2.127 503 L HA -0.194 4.147 4.340 0.001 0.000 0.211 503 L C 1.870 178.786 176.870 0.076 0.000 1.089 503 L CA 0.965 55.821 54.840 0.026 0.000 0.757 503 L CB -0.238 41.810 42.059 -0.019 0.000 0.899 503 L HN 0.662 nan 8.230 nan 0.000 0.434 504 E N -0.833 119.441 120.200 0.122 0.000 2.204 504 E HA -0.163 4.188 4.350 0.001 0.000 0.194 504 E C 1.995 178.749 176.600 0.256 0.000 0.989 504 E CA 0.974 57.478 56.400 0.173 0.000 0.824 504 E CB -0.200 29.608 29.700 0.179 0.000 0.756 504 E HN 0.558 nan 8.360 nan 0.000 0.477 505 H N -0.415 118.748 119.070 0.154 0.000 2.363 505 H HA -0.033 4.523 4.556 0.001 0.000 0.301 505 H C 2.099 177.512 175.328 0.141 0.000 1.074 505 H CA 0.964 57.112 56.048 0.167 0.000 1.354 505 H CB 0.235 30.139 29.762 0.238 0.000 1.397 505 H HN 0.208 nan 8.280 nan 0.000 0.516 506 E N 1.099 121.454 120.200 0.258 0.000 2.049 506 E HA -0.226 4.124 4.350 0.001 0.000 0.198 506 E C 1.314 177.961 176.600 0.078 0.000 1.007 506 E CA 1.680 58.152 56.400 0.121 0.000 0.809 506 E CB 0.049 29.739 29.700 -0.016 0.000 0.749 506 E HN 0.396 nan 8.360 nan 0.000 0.450 507 D N -0.247 120.195 120.400 0.071 0.000 2.263 507 D HA -0.101 4.540 4.640 0.001 0.000 0.208 507 D C 1.610 177.963 176.300 0.088 0.000 0.971 507 D CA 1.668 55.703 54.000 0.057 0.000 0.867 507 D CB -0.097 40.728 40.800 0.041 0.000 0.929 507 D HN 0.360 nan 8.370 nan 0.000 0.492 508 T N -3.802 110.826 114.554 0.123 0.000 3.186 508 T HA 0.483 4.833 4.350 0.001 0.000 0.257 508 T C 1.312 176.090 174.700 0.130 0.000 1.029 508 T CA 0.292 62.462 62.100 0.115 0.000 0.916 508 T CB 0.800 69.736 68.868 0.114 0.000 1.041 508 T HN 0.134 nan 8.240 nan 0.000 0.562 509 G N 1.488 110.389 108.800 0.168 0.000 2.318 509 G HA2 -0.161 3.800 3.960 0.001 0.000 0.172 509 G HA3 -0.161 3.800 3.960 0.001 0.000 0.172 509 G C 0.145 175.167 174.900 0.204 0.000 1.002 509 G CA -0.144 45.078 45.100 0.203 0.000 0.697 509 G HN 0.526 nan 8.290 nan 0.000 0.483 510 M N 1.488 121.197 119.600 0.182 0.000 3.586 510 M HA 0.750 5.231 4.480 0.001 0.000 0.225 510 M C -0.005 176.443 176.300 0.246 0.000 1.428 510 M CA 0.141 55.560 55.300 0.197 0.000 1.613 510 M CB -0.325 32.384 32.600 0.182 0.000 1.063 510 M HN 0.383 nan 8.290 nan 0.000 0.593 511 M N 3.428 123.168 119.600 0.233 0.000 2.465 511 M HA 0.549 5.030 4.480 0.001 0.000 0.284 511 M C -2.223 174.253 176.300 0.293 0.000 1.212 511 M CA -0.898 54.504 55.300 0.170 0.000 0.910 511 M CB 1.977 34.459 32.600 -0.197 0.000 1.725 511 M HN 0.384 nan 8.290 nan 0.000 0.477 512 L N 1.547 122.943 121.223 0.288 0.000 2.388 512 L HA 1.093 5.434 4.340 0.001 0.000 0.264 512 L C -0.479 176.560 176.870 0.282 0.000 0.998 512 L CA -0.340 54.706 54.840 0.342 0.000 0.817 512 L CB 1.767 43.987 42.059 0.268 0.000 1.338 512 L HN 0.651 nan 8.230 nan 0.000 0.414 513 G N 1.282 110.254 108.800 0.287 0.000 2.389 513 G HA2 0.660 4.621 3.960 0.001 0.000 0.317 513 G HA3 0.660 4.621 3.960 0.001 0.000 0.317 513 G C -1.185 173.713 174.900 -0.005 0.000 1.137 513 G CA -0.444 44.724 45.100 0.114 0.000 0.870 513 G HN 0.890 nan 8.290 nan 0.000 0.496 514 F N -0.121 119.693 119.950 -0.226 0.000 2.601 514 F HA 0.774 5.302 4.527 0.001 0.000 0.309 514 F C 0.013 175.688 175.800 -0.208 0.000 1.089 514 F CA -1.312 56.445 58.000 -0.405 0.000 0.940 514 F CB 1.300 39.831 39.000 -0.782 0.000 1.273 514 F HN 0.638 nan 8.300 nan 0.000 0.450 515 T N -0.041 114.441 114.554 -0.119 0.000 2.927 515 T HA 0.798 5.148 4.350 0.001 0.000 0.281 515 T C -0.915 173.804 174.700 0.032 0.000 0.998 515 T CA -0.744 61.266 62.100 -0.149 0.000 1.019 515 T CB 1.704 70.514 68.868 -0.096 0.000 1.061 515 T HN 0.708 nan 8.240 nan 0.000 0.518 516 V N 1.142 121.036 119.914 -0.034 0.000 2.531 516 V HA 0.812 4.932 4.120 0.001 0.000 0.301 516 V C 0.580 176.715 176.094 0.069 0.000 1.034 516 V CA -0.289 62.071 62.300 0.100 0.000 0.865 516 V CB 1.300 33.214 31.823 0.153 0.000 0.995 516 V HN 1.374 nan 8.190 nan 0.000 0.424 517 G N 2.914 111.770 108.800 0.092 0.000 2.975 517 G HA2 0.829 4.789 3.960 0.001 0.000 0.291 517 G HA3 0.829 4.789 3.960 0.001 0.000 0.291 517 G C -1.303 173.618 174.900 0.035 0.000 1.334 517 G CA -0.524 44.557 45.100 -0.032 0.000 0.843 517 G HN 0.882 nan 8.290 nan 0.000 0.548 518 H N -1.489 117.604 119.070 0.037 0.000 2.990 518 H HA 0.425 4.981 4.556 0.001 0.000 0.336 518 H C -0.882 174.349 175.328 -0.161 0.000 1.306 518 H CA -0.732 55.285 56.048 -0.052 0.000 1.118 518 H CB 0.895 30.561 29.762 -0.160 0.000 1.856 518 H HN 0.789 nan 8.280 nan 0.000 0.538 519 H N 0.175 119.223 119.070 -0.036 0.000 2.671 519 H HA 0.365 4.921 4.556 0.001 0.000 0.372 519 H C -1.056 174.074 175.328 -0.331 0.000 1.227 519 H CA 0.110 56.086 56.048 -0.120 0.000 1.426 519 H CB 0.948 30.637 29.762 -0.121 0.000 1.480 519 H HN 0.688 nan 8.280 nan 0.000 0.611 520 H N -1.110 117.925 119.070 -0.058 0.000 2.908 520 H HA 0.288 4.845 4.556 0.001 0.000 0.350 520 H C 0.118 175.329 175.328 -0.195 0.000 1.217 520 H CA -0.739 55.273 56.048 -0.059 0.000 1.168 520 H CB 1.516 31.351 29.762 0.123 0.000 1.891 520 H HN 0.700 nan 8.280 nan 0.000 0.566 521 H N -0.302 118.897 119.070 0.214 0.000 2.784 521 H HA 0.144 4.700 4.556 0.001 0.000 0.273 521 H C -0.036 175.230 175.328 -0.102 0.000 1.112 521 H CA 0.032 56.101 56.048 0.035 0.000 1.162 521 H CB 0.618 30.358 29.762 -0.037 0.000 1.586 521 H HN 0.495 nan 8.280 nan 0.000 0.548 522 H N 0.000 119.177 119.070 0.178 0.000 2.539 522 H HA 0.000 4.557 4.556 0.001 0.000 0.296 522 H CA 0.000 56.106 56.048 0.097 0.000 1.023 522 H CB 0.000 29.794 29.762 0.053 0.000 1.292 522 H HN 0.000 nan 8.280 nan 0.000 0.496