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 3ivu_1_A DATA FIRST_RESID 4 DATA SEQUENCE SEANGTETIK PPXXXXPYGP NPSDFLSRVN NFSIIESTLR EGEQFANAFF DATA SEQUENCE DTEKKIQIAK ALDNFGVDYI ELTSPVASEQ SRQDCEAICK LGLKCKILTH DATA SEQUENCE IRCHMDDARV AVETGVDGVD VVIGTSQYLR KYSHXXDMTY IIDSATEVIN DATA SEQUENCE FVKSKGIEVR FSSEDSFRSD LVDLLSLYKA VDKIGVNRVG IADTVGCATP DATA SEQUENCE RQVYDLIRTL RGVVSCDIEC HFHNDTGMAI ANAYCALEAG ATHIDTSILG DATA SEQUENCE IGERNGITPL GALLARMYVT DREYITHKYK LNQLRELENL VADAVEVQIP DATA SEQUENCE FNNYITGMCA FTHKAGIXXX XXXXXXSTYE ILKPEDFGMS RYVHVGSRLT DATA SEQUENCE GWNAIKSRAE QLNLHLTDAQ AKELTVRIKK LADVRTLAMD DVDRVLREYH DATA SEQUENCE A 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 0.000 0.000 1.055 4 S CA 0.000 58.200 58.200 0.000 0.000 1.107 4 S CB 0.000 63.200 63.200 0.000 0.000 0.593 5 E N -0.184 120.017 120.200 0.000 0.000 2.408 5 E HA 0.974 5.326 4.350 0.003 0.000 0.266 5 E C 1.016 177.616 176.600 0.000 0.000 1.025 5 E CA 0.387 56.787 56.400 0.000 0.000 0.881 5 E CB -0.206 29.494 29.700 0.000 0.000 1.660 5 E HN 2.369 nan 8.360 nan 0.000 0.458 6 A N 0.840 123.660 122.820 0.000 0.000 1.883 6 A HA -0.268 4.054 4.320 0.003 0.000 0.226 6 A C 1.311 178.896 177.584 0.000 0.000 1.512 6 A CA 2.986 55.023 52.037 0.000 0.000 0.738 6 A CB -1.597 17.403 19.000 0.000 0.000 0.848 6 A HN 1.515 nan 8.150 nan 0.000 0.477 7 N N 0.761 119.461 118.700 0.000 0.000 2.598 7 N HA 0.403 5.145 4.740 0.003 0.000 0.300 7 N C -0.021 175.489 175.510 0.000 0.000 1.224 7 N CA 0.842 53.893 53.050 0.000 0.000 1.125 7 N CB -0.477 38.010 38.487 0.000 0.000 1.468 7 N HN 0.637 nan 8.380 nan 0.000 0.504 8 G N -1.171 107.629 108.800 0.000 0.000 3.022 8 G HA2 0.714 4.676 3.960 0.003 0.000 0.284 8 G HA3 0.714 4.676 3.960 0.003 0.000 0.284 8 G C -1.375 173.525 174.900 0.001 0.000 1.375 8 G CA -0.710 44.390 45.100 0.001 0.000 0.902 8 G HN 0.377 nan 8.290 nan 0.000 0.538 9 T N -1.670 112.885 114.554 0.001 0.000 2.868 9 T HA 0.600 4.951 4.350 0.003 0.000 0.306 9 T C -0.402 174.299 174.700 0.001 0.000 1.224 9 T CA 0.479 62.580 62.100 0.001 0.000 1.012 9 T CB 1.269 70.137 68.868 0.001 0.000 1.221 9 T HN 1.099 nan 8.240 nan 0.000 0.499 10 E N 1.369 121.570 120.200 0.001 0.000 2.376 10 E HA 0.409 4.760 4.350 0.003 0.000 0.266 10 E C 0.296 176.897 176.600 0.002 0.000 1.009 10 E CA -0.221 56.180 56.400 0.001 0.000 0.902 10 E CB -0.264 29.437 29.700 0.001 0.000 0.972 10 E HN 0.716 nan 8.360 nan 0.000 0.439 11 T N 2.653 117.208 114.554 0.002 0.000 2.871 11 T HA 0.175 4.527 4.350 0.003 0.000 0.296 11 T C 0.657 175.358 174.700 0.002 0.000 0.998 11 T CA 0.221 62.322 62.100 0.002 0.000 1.162 11 T CB -0.483 68.386 68.868 0.002 0.000 0.947 11 T HN 0.459 nan 8.240 nan 0.000 0.536 12 I N 3.172 123.744 120.570 0.002 0.000 2.421 12 I HA 0.411 4.583 4.170 0.003 0.000 0.291 12 I C 0.745 176.864 176.117 0.003 0.000 1.089 12 I CA -0.053 61.248 61.300 0.002 0.000 1.354 12 I CB -0.125 37.877 38.000 0.002 0.000 1.413 12 I HN 0.615 nan 8.210 nan 0.000 0.513 13 K N 7.801 128.203 120.400 0.003 0.000 2.385 13 K HA 0.784 5.106 4.320 0.003 0.000 0.248 13 K C -2.597 174.006 176.600 0.004 0.000 0.955 13 K CA -1.388 54.902 56.287 0.004 0.000 0.816 13 K CB 0.669 33.171 32.500 0.004 0.000 1.250 13 K HN 0.541 nan 8.250 nan 0.000 0.434 14 P HA 0.497 nan 4.420 nan 0.000 0.276 14 P C -2.098 175.205 177.300 0.005 0.000 1.252 14 P CA -0.651 62.452 63.100 0.005 0.000 0.802 14 P CB -0.249 31.455 31.700 0.006 0.000 1.035 21 Y N 0.280 120.590 120.300 0.017 0.000 2.330 21 Y HA 0.833 5.385 4.550 0.003 0.000 0.336 21 Y C 0.551 176.466 175.900 0.026 0.000 1.036 21 Y CA -0.233 57.880 58.100 0.021 0.000 1.125 21 Y CB 1.809 40.280 38.460 0.018 0.000 1.194 21 Y HN 0.778 nan 8.280 nan 0.000 0.469 22 G N 1.533 110.354 108.800 0.036 0.000 3.058 22 G HA2 0.713 4.674 3.960 0.003 0.000 0.282 22 G HA3 0.713 4.674 3.960 0.003 0.000 0.282 22 G C -2.748 172.190 174.900 0.063 0.000 1.248 22 G CA -0.709 44.418 45.100 0.046 0.000 0.822 22 G HN 0.795 nan 8.290 nan 0.000 0.579 23 P HA 0.355 nan 4.420 nan 0.000 0.284 23 P C -0.950 176.474 177.300 0.206 0.000 1.253 23 P CA -0.547 62.628 63.100 0.125 0.000 0.800 23 P CB 1.104 32.858 31.700 0.089 0.000 0.961 24 N N 2.988 121.794 118.700 0.176 0.000 2.513 24 N HA 0.118 4.860 4.740 0.003 0.000 0.274 24 N C -1.680 173.982 175.510 0.255 0.000 1.189 24 N CA -1.486 51.661 53.050 0.162 0.000 0.975 24 N CB 0.118 38.670 38.487 0.109 0.000 1.157 24 N HN 0.240 nan 8.380 nan 0.000 0.465 25 P HA -0.140 nan 4.420 nan 0.000 0.217 25 P C 1.023 178.438 177.300 0.192 0.000 1.151 25 P CA 1.536 64.661 63.100 0.041 0.000 0.849 25 P CB 0.219 31.885 31.700 -0.056 0.000 0.787 26 S N -0.265 115.535 115.700 0.167 0.000 2.374 26 S HA -0.214 4.257 4.470 0.003 0.000 0.227 26 S C 1.551 176.270 174.600 0.197 0.000 1.037 26 S CA 1.646 59.949 58.200 0.172 0.000 1.024 26 S CB -1.313 61.994 63.200 0.178 0.000 0.861 26 S HN 0.267 nan 8.310 nan 0.000 0.456 27 D N 0.990 121.515 120.400 0.208 0.000 2.221 27 D HA -0.079 4.563 4.640 0.003 0.000 0.204 27 D C 1.369 177.703 176.300 0.057 0.000 0.982 27 D CA 0.865 54.928 54.000 0.104 0.000 0.857 27 D CB -0.359 40.458 40.800 0.028 0.000 0.934 27 D HN 0.390 nan 8.370 nan 0.000 0.475 28 F N 0.505 120.460 119.950 0.008 0.000 2.365 28 F HA -0.006 4.523 4.527 0.003 0.000 0.300 28 F C 2.326 178.123 175.800 -0.004 0.000 1.090 28 F CA 0.448 58.447 58.000 -0.001 0.000 1.408 28 F CB -0.351 38.648 39.000 -0.001 0.000 1.060 28 F HN -0.055 nan 8.300 nan 0.000 0.534 29 L N -1.404 119.917 121.223 0.164 0.000 2.509 29 L HA 0.064 4.406 4.340 0.003 0.000 0.222 29 L C 1.289 178.178 176.870 0.033 0.000 1.123 29 L CA -0.048 54.840 54.840 0.081 0.000 0.856 29 L CB -0.291 41.803 42.059 0.058 0.000 0.985 29 L HN -0.049 nan 8.230 nan 0.000 0.456 30 S N 0.500 116.213 115.700 0.021 0.000 2.560 30 S HA 0.047 4.519 4.470 0.003 0.000 0.284 30 S C 1.006 175.584 174.600 -0.036 0.000 1.327 30 S CA -0.246 57.943 58.200 -0.019 0.000 1.055 30 S CB 0.432 63.609 63.200 -0.038 0.000 0.868 30 S HN 0.211 nan 8.310 nan 0.000 0.506 31 R N 3.589 124.063 120.500 -0.042 0.000 2.586 31 R HA 0.123 4.465 4.340 0.003 0.000 0.336 31 R C 1.593 177.908 176.300 0.026 0.000 1.060 31 R CA 0.404 56.506 56.100 0.003 0.000 1.079 31 R CB -0.990 29.341 30.300 0.052 0.000 1.317 31 R HN 0.668 nan 8.270 nan 0.000 0.568 32 V N -0.177 119.695 119.914 -0.070 0.000 2.469 32 V HA -0.193 3.929 4.120 0.003 0.000 0.251 32 V C 0.908 177.082 176.094 0.134 0.000 1.064 32 V CA 1.932 64.192 62.300 -0.067 0.000 1.066 32 V CB -0.582 31.151 31.823 -0.150 0.000 0.667 32 V HN 0.270 nan 8.190 nan 0.000 0.461 33 N N 0.344 119.020 118.700 -0.039 0.000 2.401 33 N HA 0.230 4.972 4.740 0.003 0.000 0.264 33 N C -0.296 174.690 175.510 -0.873 0.000 1.238 33 N CA -0.028 52.762 53.050 -0.433 0.000 0.889 33 N CB -0.170 38.054 38.487 -0.437 0.000 1.196 33 N HN 0.612 nan 8.380 nan 0.000 0.511 34 N N 0.380 118.966 118.700 -0.190 0.000 3.029 34 N HA 0.171 4.913 4.740 0.003 0.000 0.198 34 N C -1.856 173.758 175.510 0.173 0.000 1.444 34 N CA -0.636 52.352 53.050 -0.102 0.000 0.784 34 N CB -0.108 38.302 38.487 -0.129 0.000 1.539 34 N HN 0.253 nan 8.380 nan 0.000 0.582 35 F N -1.165 118.858 119.950 0.121 0.000 2.715 35 F HA 0.837 5.366 4.527 0.003 0.000 0.318 35 F C -0.814 175.043 175.800 0.096 0.000 1.141 35 F CA -0.907 57.126 58.000 0.055 0.000 0.950 35 F CB 1.085 40.125 39.000 0.067 0.000 1.374 35 F HN -0.073 nan 8.300 nan 0.000 0.477 36 S N 1.230 116.962 115.700 0.053 0.000 2.482 36 S HA 0.643 5.115 4.470 0.003 0.000 0.303 36 S C -0.647 174.130 174.600 0.295 0.000 1.091 36 S CA -0.623 57.611 58.200 0.056 0.000 1.057 36 S CB 1.454 64.677 63.200 0.038 0.000 1.031 36 S HN 0.552 nan 8.310 nan 0.000 0.485 37 I N 2.810 123.573 120.570 0.321 0.000 2.441 37 I HA 0.295 4.467 4.170 0.003 0.000 0.287 37 I C -0.449 175.872 176.117 0.339 0.000 1.049 37 I CA -0.139 61.371 61.300 0.349 0.000 1.381 37 I CB 0.609 38.791 38.000 0.304 0.000 1.409 37 I HN 0.456 nan 8.210 nan 0.000 0.523 38 I N 6.081 126.803 120.570 0.253 0.000 2.328 38 I HA 0.198 4.370 4.170 0.003 0.000 0.287 38 I C 0.068 176.290 176.117 0.175 0.000 1.012 38 I CA -0.517 60.908 61.300 0.209 0.000 1.195 38 I CB 0.891 38.935 38.000 0.073 0.000 1.350 38 I HN 0.478 nan 8.210 nan 0.000 0.464 39 E N 4.143 124.452 120.200 0.183 0.000 2.167 39 E HA 0.205 4.557 4.350 0.003 0.000 0.284 39 E C -0.014 176.646 176.600 0.100 0.000 1.016 39 E CA 0.150 56.624 56.400 0.124 0.000 0.817 39 E CB 1.664 31.434 29.700 0.117 0.000 1.080 39 E HN 0.465 nan 8.360 nan 0.000 0.397 40 S N 2.377 118.123 115.700 0.077 0.000 2.749 40 S HA 0.067 4.539 4.470 0.003 0.000 0.246 40 S C 1.062 175.703 174.600 0.068 0.000 1.023 40 S CA -0.091 58.158 58.200 0.082 0.000 1.012 40 S CB 0.284 63.547 63.200 0.105 0.000 0.942 40 S HN 0.447 nan 8.310 nan 0.000 0.531 41 T N 2.049 116.630 114.554 0.045 0.000 2.803 41 T HA -0.012 4.340 4.350 0.003 0.000 0.269 41 T C 1.184 175.959 174.700 0.124 0.000 1.052 41 T CA 1.128 63.262 62.100 0.056 0.000 1.136 41 T CB -0.166 68.692 68.868 -0.017 0.000 0.864 41 T HN 0.405 nan 8.240 nan 0.000 0.467 42 L N -0.261 121.008 121.223 0.078 0.000 2.628 42 L HA 0.348 4.689 4.340 0.003 0.000 0.229 42 L C 2.217 179.156 176.870 0.115 0.000 1.137 42 L CA 0.023 54.928 54.840 0.108 0.000 0.909 42 L CB -0.044 42.036 42.059 0.034 0.000 1.137 42 L HN 0.073 nan 8.230 nan 0.000 0.470 43 R N 0.287 120.843 120.500 0.093 0.000 2.207 43 R HA -0.003 4.339 4.340 0.003 0.000 0.180 43 R C 1.917 178.241 176.300 0.040 0.000 1.445 43 R CA 0.449 56.580 56.100 0.052 0.000 1.217 43 R CB 0.130 30.440 30.300 0.017 0.000 1.135 43 R HN 0.053 nan 8.270 nan 0.000 0.481 44 E N 0.242 120.473 120.200 0.053 0.000 2.077 44 E HA -0.089 4.263 4.350 0.003 0.000 0.193 44 E C 1.632 178.285 176.600 0.088 0.000 0.989 44 E CA 1.973 58.419 56.400 0.077 0.000 0.800 44 E CB -0.611 29.168 29.700 0.132 0.000 0.746 44 E HN 0.541 nan 8.360 nan 0.000 0.452 45 G N 0.483 109.344 108.800 0.102 0.000 2.462 45 G HA2 -0.288 3.674 3.960 0.003 0.000 0.220 45 G HA3 -0.288 3.674 3.960 0.003 0.000 0.220 45 G C 1.254 176.230 174.900 0.126 0.000 1.121 45 G CA 0.836 46.018 45.100 0.136 0.000 0.758 45 G HN 0.331 nan 8.290 nan 0.000 0.559 46 E N 0.241 120.498 120.200 0.096 0.000 2.338 46 E HA -0.109 4.243 4.350 0.003 0.000 0.197 46 E C 2.189 178.722 176.600 -0.113 0.000 1.007 46 E CA 0.591 56.959 56.400 -0.054 0.000 0.849 46 E CB -0.047 29.656 29.700 0.005 0.000 0.774 46 E HN 0.611 nan 8.360 nan 0.000 0.506 47 Q N -0.066 119.719 119.800 -0.025 0.000 2.403 47 Q HA 0.036 4.377 4.340 0.003 0.000 0.203 47 Q C 0.198 176.193 176.000 -0.008 0.000 0.932 47 Q CA -0.283 55.500 55.803 -0.032 0.000 0.945 47 Q CB -0.009 28.740 28.738 0.019 0.000 1.045 47 Q HN 0.110 nan 8.270 nan 0.000 0.511 48 F N 0.715 120.577 119.950 -0.148 0.000 2.529 48 F HA 0.184 4.713 4.527 0.002 0.000 0.365 48 F C 1.288 176.967 175.800 -0.202 0.000 1.102 48 F CA -0.166 57.754 58.000 -0.134 0.000 1.271 48 F CB 0.688 39.621 39.000 -0.111 0.000 1.120 48 F HN 0.001 nan 8.300 nan 0.000 0.579 49 A N 4.614 126.885 122.820 -0.915 0.000 1.971 49 A HA -0.326 3.996 4.320 0.003 0.000 0.222 49 A C 1.839 179.024 177.584 -0.665 0.000 1.182 49 A CA 2.354 53.964 52.037 -0.712 0.000 0.649 49 A CB -0.853 17.770 19.000 -0.628 0.000 0.818 49 A HN 0.910 nan 8.150 nan 0.000 0.458 50 N N -0.933 117.179 118.700 -0.980 0.000 2.234 50 N HA 0.362 5.104 4.740 0.003 0.000 0.227 50 N C -0.182 175.242 175.510 -0.144 0.000 1.151 50 N CA 0.223 53.110 53.050 -0.271 0.000 0.865 50 N CB 0.141 38.594 38.487 -0.057 0.000 1.066 50 N HN 0.413 nan 8.380 nan 0.000 0.515 51 A N 0.704 123.229 122.820 -0.491 0.000 2.302 51 A HA 0.433 4.755 4.320 0.003 0.000 0.295 51 A C -0.859 176.015 177.584 -1.183 0.000 1.235 51 A CA -0.027 51.588 52.037 -0.704 0.000 0.876 51 A CB -0.317 18.303 19.000 -0.635 0.000 1.133 51 A HN 0.295 nan 8.150 nan 0.000 0.533 52 F N 2.937 122.645 119.950 -0.404 0.000 2.576 52 F HA 0.304 4.833 4.527 0.003 0.000 0.365 52 F C -0.684 175.057 175.800 -0.099 0.000 1.506 52 F CA -0.749 57.122 58.000 -0.216 0.000 1.113 52 F CB 0.211 39.152 39.000 -0.099 0.000 1.293 52 F HN 0.446 nan 8.300 nan 0.000 0.540 53 F N 1.806 121.826 119.950 0.118 0.000 2.571 53 F HA 0.136 4.665 4.527 0.002 0.000 0.384 53 F C 1.054 176.907 175.800 0.089 0.000 1.058 53 F CA -1.143 56.912 58.000 0.091 0.000 1.200 53 F CB -0.109 38.922 39.000 0.051 0.000 1.077 53 F HN 0.259 nan 8.300 nan 0.000 0.558 54 D N 0.640 121.204 120.400 0.273 0.000 2.423 54 D HA 0.130 4.772 4.640 0.003 0.000 0.255 54 D C 1.065 177.448 176.300 0.137 0.000 1.174 54 D CA -0.526 53.577 54.000 0.171 0.000 1.008 54 D CB 0.086 40.961 40.800 0.124 0.000 1.101 54 D HN 0.419 nan 8.370 nan 0.000 0.516 55 T N -0.602 114.008 114.554 0.094 0.000 2.665 55 T HA -0.206 4.146 4.350 0.003 0.000 0.268 55 T C 1.964 176.690 174.700 0.043 0.000 1.035 55 T CA 2.991 65.130 62.100 0.065 0.000 1.151 55 T CB -0.859 68.040 68.868 0.051 0.000 0.862 55 T HN 0.687 nan 8.240 nan 0.000 0.438 56 E N 1.572 121.798 120.200 0.043 0.000 2.085 56 E HA -0.205 4.147 4.350 0.003 0.000 0.194 56 E C 1.959 178.565 176.600 0.010 0.000 0.994 56 E CA 1.906 58.321 56.400 0.026 0.000 0.801 56 E CB -0.642 29.076 29.700 0.030 0.000 0.743 56 E HN 0.455 nan 8.360 nan 0.000 0.453 57 K N 0.457 120.873 120.400 0.026 0.000 2.097 57 K HA -0.031 4.290 4.320 0.003 0.000 0.205 57 K C 2.188 178.711 176.600 -0.129 0.000 1.050 57 K CA 1.625 57.901 56.287 -0.018 0.000 0.938 57 K CB -0.063 32.481 32.500 0.073 0.000 0.718 57 K HN 0.387 nan 8.250 nan 0.000 0.442 58 K N -0.003 120.348 120.400 -0.082 0.000 2.057 58 K HA -0.060 4.261 4.320 0.003 0.000 0.207 58 K C 2.075 178.620 176.600 -0.092 0.000 1.049 58 K CA 1.695 57.907 56.287 -0.125 0.000 0.931 58 K CB -0.233 32.258 32.500 -0.016 0.000 0.714 58 K HN 0.114 nan 8.250 nan 0.000 0.440 59 I N 1.445 121.989 120.570 -0.043 0.000 2.163 59 I HA -0.342 3.830 4.170 0.003 0.000 0.243 59 I C 2.508 178.599 176.117 -0.044 0.000 1.085 59 I CA 1.459 62.741 61.300 -0.030 0.000 1.347 59 I CB -0.319 37.676 38.000 -0.009 0.000 1.044 59 I HN 0.238 nan 8.210 nan 0.000 0.408 60 Q N 0.574 120.342 119.800 -0.053 0.000 2.061 60 Q HA -0.219 4.123 4.340 0.003 0.000 0.204 60 Q C 2.375 178.326 176.000 -0.081 0.000 0.984 60 Q CA 1.760 57.529 55.803 -0.058 0.000 0.846 60 Q CB -0.189 28.514 28.738 -0.058 0.000 0.902 60 Q HN 0.534 nan 8.270 nan 0.000 0.421 61 I N 0.481 120.971 120.570 -0.133 0.000 2.163 61 I HA -0.311 3.861 4.170 0.003 0.000 0.243 61 I C 2.435 178.493 176.117 -0.099 0.000 1.085 61 I CA 1.012 62.216 61.300 -0.160 0.000 1.347 61 I CB -0.441 37.383 38.000 -0.293 0.000 1.044 61 I HN 0.195 nan 8.210 nan 0.000 0.408 62 A N 0.759 123.532 122.820 -0.078 0.000 1.877 62 A HA -0.242 4.079 4.320 0.003 0.000 0.216 62 A C 2.328 179.904 177.584 -0.013 0.000 1.186 62 A CA 1.737 53.755 52.037 -0.032 0.000 0.620 62 A CB -0.518 18.471 19.000 -0.020 0.000 0.822 62 A HN 0.310 nan 8.150 nan 0.000 0.443 63 K N -0.504 119.885 120.400 -0.019 0.000 2.063 63 K HA -0.130 4.192 4.320 0.003 0.000 0.208 63 K C 2.256 178.859 176.600 0.006 0.000 1.048 63 K CA 1.260 57.543 56.287 -0.006 0.000 0.928 63 K CB -0.301 32.191 32.500 -0.013 0.000 0.713 63 K HN 0.474 nan 8.250 nan 0.000 0.442 64 A N 1.040 123.856 122.820 -0.006 0.000 1.930 64 A HA -0.051 4.270 4.320 0.003 0.000 0.215 64 A C 2.081 179.701 177.584 0.060 0.000 1.176 64 A CA 0.877 52.920 52.037 0.010 0.000 0.632 64 A CB -0.420 18.560 19.000 -0.033 0.000 0.819 64 A HN 0.131 nan 8.150 nan 0.000 0.445 65 L N -0.460 120.785 121.223 0.037 0.000 2.046 65 L HA -0.202 4.140 4.340 0.003 0.000 0.208 65 L C 2.402 179.364 176.870 0.154 0.000 1.077 65 L CA 1.749 56.647 54.840 0.097 0.000 0.747 65 L CB -0.470 41.619 42.059 0.049 0.000 0.896 65 L HN 0.439 nan 8.230 nan 0.000 0.432 66 D N 0.006 120.457 120.400 0.086 0.000 2.097 66 D HA -0.246 4.395 4.640 0.003 0.000 0.195 66 D C 1.990 178.330 176.300 0.066 0.000 0.989 66 D CA 1.306 55.344 54.000 0.063 0.000 0.827 66 D CB -0.103 40.713 40.800 0.027 0.000 0.966 66 D HN 0.138 nan 8.370 nan 0.000 0.456 67 N N -0.878 117.865 118.700 0.073 0.000 2.166 67 N HA -0.188 4.554 4.740 0.003 0.000 0.186 67 N C 1.824 177.399 175.510 0.108 0.000 1.019 67 N CA 0.640 53.728 53.050 0.065 0.000 0.856 67 N CB -0.356 38.166 38.487 0.058 0.000 0.993 67 N HN 0.219 nan 8.380 nan 0.000 0.426 68 F N 0.604 120.567 119.950 0.022 0.000 2.269 68 F HA 0.003 4.532 4.527 0.003 0.000 0.301 68 F C 1.584 177.450 175.800 0.111 0.000 1.082 68 F CA 1.692 59.731 58.000 0.064 0.000 1.360 68 F CB -0.174 38.870 39.000 0.074 0.000 1.041 68 F HN 0.227 nan 8.300 nan 0.000 0.512 69 G N 0.027 108.885 108.800 0.097 0.000 2.183 69 G HA2 -0.144 3.818 3.960 0.003 0.000 0.168 69 G HA3 -0.144 3.818 3.960 0.003 0.000 0.168 69 G C 0.060 174.986 174.900 0.045 0.000 1.008 69 G CA -0.092 44.966 45.100 -0.071 0.000 0.677 69 G HN 0.794 nan 8.290 nan 0.000 0.498 70 V N -1.649 118.439 119.914 0.290 0.000 2.963 70 V HA 0.482 4.603 4.120 0.003 0.000 0.306 70 V C 1.075 177.254 176.094 0.141 0.000 1.077 70 V CA 0.757 63.252 62.300 0.325 0.000 1.124 70 V CB 1.219 33.237 31.823 0.326 0.000 0.987 70 V HN 0.075 nan 8.190 nan 0.000 0.487 71 D N 1.310 121.799 120.400 0.148 0.000 2.249 71 D HA 0.121 4.763 4.640 0.003 0.000 0.205 71 D C -0.168 176.023 176.300 -0.182 0.000 0.962 71 D CA 1.540 55.522 54.000 -0.031 0.000 0.860 71 D CB 0.190 40.999 40.800 0.014 0.000 0.955 71 D HN 0.759 nan 8.370 nan 0.000 0.505 72 Y N -0.348 120.023 120.300 0.118 0.000 2.534 72 Y HA 0.407 4.959 4.550 0.003 0.000 0.345 72 Y C -0.100 175.862 175.900 0.104 0.000 1.031 72 Y CA -1.335 56.831 58.100 0.111 0.000 1.022 72 Y CB 2.003 40.546 38.460 0.139 0.000 1.292 72 Y HN -0.262 nan 8.280 nan 0.000 0.459 73 I N -0.854 119.860 120.570 0.240 0.000 2.545 73 I HA 0.676 4.848 4.170 0.003 0.000 0.292 73 I C -1.129 175.080 176.117 0.152 0.000 1.040 73 I CA -0.800 60.598 61.300 0.163 0.000 1.068 73 I CB 2.335 40.394 38.000 0.099 0.000 1.251 73 I HN 0.630 nan 8.210 nan 0.000 0.424 74 E N 6.321 126.599 120.200 0.130 0.000 2.166 74 E HA 0.625 4.977 4.350 0.003 0.000 0.275 74 E C -1.566 175.094 176.600 0.100 0.000 0.941 74 E CA -0.813 55.660 56.400 0.121 0.000 0.784 74 E CB 1.780 31.555 29.700 0.125 0.000 1.115 74 E HN 0.671 nan 8.360 nan 0.000 0.399 75 L N 2.584 123.867 121.223 0.100 0.000 2.342 75 L HA 0.393 4.734 4.340 0.003 0.000 0.271 75 L C 0.364 177.289 176.870 0.092 0.000 1.008 75 L CA -1.084 53.809 54.840 0.088 0.000 0.818 75 L CB 1.861 43.968 42.059 0.079 0.000 1.296 75 L HN 0.517 nan 8.230 nan 0.000 0.427 76 T N 1.060 115.659 114.554 0.075 0.000 2.923 76 T HA -0.095 4.257 4.350 0.003 0.000 0.309 76 T C 0.590 175.338 174.700 0.079 0.000 1.059 76 T CA 0.304 62.440 62.100 0.060 0.000 1.133 76 T CB 0.427 69.329 68.868 0.056 0.000 1.053 76 T HN 0.646 nan 8.240 nan 0.000 0.530 77 S N 4.361 120.114 115.700 0.088 0.000 2.563 77 S HA 0.029 4.501 4.470 0.003 0.000 0.294 77 S C -0.946 173.700 174.600 0.076 0.000 1.279 77 S CA -1.298 56.961 58.200 0.098 0.000 1.069 77 S CB 0.419 63.684 63.200 0.108 0.000 0.828 77 S HN 0.484 nan 8.310 nan 0.000 0.497 78 P HA -0.037 nan 4.420 nan 0.000 0.230 78 P C 1.154 178.488 177.300 0.057 0.000 1.158 78 P CA 0.763 63.901 63.100 0.063 0.000 0.769 78 P CB -0.312 31.426 31.700 0.063 0.000 0.807 79 V N -4.246 115.704 119.914 0.059 0.000 3.649 79 V HA 0.348 4.469 4.120 0.003 0.000 0.275 79 V C 2.251 178.371 176.094 0.045 0.000 1.281 79 V CA 0.780 63.109 62.300 0.050 0.000 1.143 79 V CB -1.188 30.666 31.823 0.050 0.000 0.892 79 V HN -0.035 nan 8.190 nan 0.000 0.441 80 A N 1.543 124.392 122.820 0.049 0.000 1.933 80 A HA 0.169 4.491 4.320 0.003 0.000 0.218 80 A C 1.456 179.061 177.584 0.036 0.000 1.175 80 A CA 1.716 53.778 52.037 0.041 0.000 0.628 80 A CB -0.453 18.572 19.000 0.041 0.000 0.814 80 A HN 1.388 nan 8.150 nan 0.000 0.444 81 S N -3.408 112.315 115.700 0.039 0.000 2.595 81 S HA 0.397 4.869 4.470 0.003 0.000 0.270 81 S C 0.072 174.695 174.600 0.038 0.000 1.145 81 S CA 0.207 58.429 58.200 0.036 0.000 0.825 81 S CB 0.827 64.050 63.200 0.038 0.000 1.107 81 S HN 0.064 nan 8.310 nan 0.000 0.461 82 E N 0.719 120.939 120.200 0.034 0.000 2.051 82 E HA -0.122 4.230 4.350 0.003 0.000 0.192 82 E C 1.878 178.501 176.600 0.039 0.000 0.991 82 E CA 2.112 58.533 56.400 0.034 0.000 0.799 82 E CB -0.239 29.479 29.700 0.029 0.000 0.748 82 E HN 0.614 nan 8.360 nan 0.000 0.449 83 Q N -0.005 119.821 119.800 0.043 0.000 2.096 83 Q HA -0.141 4.201 4.340 0.003 0.000 0.204 83 Q C 2.211 178.244 176.000 0.055 0.000 0.982 83 Q CA 2.001 57.834 55.803 0.050 0.000 0.850 83 Q CB -0.806 27.966 28.738 0.057 0.000 0.901 83 Q HN 0.267 nan 8.270 nan 0.000 0.422 84 S N -0.384 115.349 115.700 0.055 0.000 2.356 84 S HA -0.227 4.245 4.470 0.003 0.000 0.223 84 S C 2.037 176.670 174.600 0.055 0.000 1.032 84 S CA 1.451 59.686 58.200 0.059 0.000 1.005 84 S CB -0.375 62.859 63.200 0.057 0.000 0.867 84 S HN 0.510 nan 8.310 nan 0.000 0.449 85 R N 0.308 120.838 120.500 0.050 0.000 2.091 85 R HA -0.106 4.236 4.340 0.003 0.000 0.238 85 R C 2.639 178.966 176.300 0.045 0.000 1.136 85 R CA 1.986 58.115 56.100 0.048 0.000 0.959 85 R CB -0.375 29.951 30.300 0.043 0.000 0.856 85 R HN 0.585 nan 8.270 nan 0.000 0.437 86 Q N -0.262 119.564 119.800 0.043 0.000 2.119 86 Q HA -0.135 4.207 4.340 0.003 0.000 0.201 86 Q C 1.398 177.423 176.000 0.041 0.000 0.972 86 Q CA 1.469 57.296 55.803 0.040 0.000 0.847 86 Q CB 0.133 28.893 28.738 0.037 0.000 0.903 86 Q HN 0.394 nan 8.270 nan 0.000 0.433 87 D N -0.346 120.082 120.400 0.047 0.000 2.224 87 D HA -0.098 4.544 4.640 0.003 0.000 0.205 87 D C 1.761 178.088 176.300 0.045 0.000 0.965 87 D CA 0.571 54.600 54.000 0.048 0.000 0.852 87 D CB -0.215 40.621 40.800 0.060 0.000 0.947 87 D HN 0.239 nan 8.370 nan 0.000 0.494 88 C N 0.947 120.277 119.300 0.049 0.000 2.442 88 C HA -0.102 4.359 4.460 0.003 0.000 0.279 88 C C 2.558 177.572 174.990 0.041 0.000 1.237 88 C CA 0.519 59.566 59.018 0.049 0.000 1.722 88 C CB -0.805 26.968 27.740 0.055 0.000 2.056 88 C HN 0.427 nan 8.230 nan 0.000 0.469 89 E N 1.037 121.261 120.200 0.039 0.000 2.086 89 E HA -0.273 4.078 4.350 0.003 0.000 0.200 89 E C 2.279 178.896 176.600 0.029 0.000 1.012 89 E CA 1.668 58.088 56.400 0.034 0.000 0.812 89 E CB -0.339 29.381 29.700 0.033 0.000 0.743 89 E HN 0.690 nan 8.360 nan 0.000 0.453 90 A N 0.932 123.769 122.820 0.029 0.000 1.877 90 A HA -0.172 4.150 4.320 0.003 0.000 0.216 90 A C 2.203 179.799 177.584 0.021 0.000 1.186 90 A CA 1.302 53.353 52.037 0.025 0.000 0.620 90 A CB -0.519 18.496 19.000 0.026 0.000 0.822 90 A HN 0.159 nan 8.150 nan 0.000 0.443 91 I N -0.906 119.679 120.570 0.024 0.000 2.500 91 I HA -0.213 3.959 4.170 0.003 0.000 0.252 91 I C 2.003 178.132 176.117 0.021 0.000 1.142 91 I CA 0.533 61.845 61.300 0.021 0.000 1.451 91 I CB -0.201 37.813 38.000 0.024 0.000 1.093 91 I HN 0.332 nan 8.210 nan 0.000 0.430 92 C N 0.679 119.994 119.300 0.025 0.000 2.449 92 C HA -0.070 4.391 4.460 0.003 0.000 0.283 92 C C 2.307 177.307 174.990 0.017 0.000 1.453 92 C CA 0.756 59.788 59.018 0.023 0.000 1.779 92 C CB -1.197 26.560 27.740 0.028 0.000 1.779 92 C HN 0.374 nan 8.230 nan 0.000 0.546 93 K N -0.033 120.377 120.400 0.015 0.000 2.358 93 K HA 0.234 4.556 4.320 0.003 0.000 0.197 93 K C 1.319 177.924 176.600 0.008 0.000 1.025 93 K CA 0.069 56.363 56.287 0.012 0.000 1.104 93 K CB 0.148 32.656 32.500 0.014 0.000 0.855 93 K HN 0.474 nan 8.250 nan 0.000 0.531 94 L N 0.045 121.273 121.223 0.008 0.000 2.478 94 L HA 0.043 4.385 4.340 0.003 0.000 0.223 94 L C 0.960 177.831 176.870 0.001 0.000 1.140 94 L CA 0.545 55.388 54.840 0.004 0.000 0.842 94 L CB -0.128 41.934 42.059 0.004 0.000 0.953 94 L HN 0.368 nan 8.230 nan 0.000 0.452 95 G N 0.966 109.766 108.800 0.000 0.000 2.225 95 G HA2 -0.267 3.695 3.960 0.003 0.000 0.264 95 G HA3 -0.267 3.695 3.960 0.003 0.000 0.264 95 G C 0.197 175.092 174.900 -0.007 0.000 1.060 95 G CA -0.224 44.873 45.100 -0.004 0.000 0.833 95 G HN 0.210 nan 8.290 nan 0.000 0.498 96 L N -1.426 119.794 121.223 -0.005 0.000 2.483 96 L HA 0.395 4.737 4.340 0.003 0.000 0.275 96 L C 2.122 178.981 176.870 -0.020 0.000 1.220 96 L CA 0.709 55.544 54.840 -0.008 0.000 0.833 96 L CB -0.067 41.991 42.059 -0.001 0.000 1.102 96 L HN 0.375 nan 8.230 nan 0.000 0.490 97 K N 1.784 122.168 120.400 -0.026 0.000 2.116 97 K HA -0.026 4.295 4.320 0.003 0.000 0.203 97 K C 0.891 177.453 176.600 -0.063 0.000 1.052 97 K CA 1.050 57.311 56.287 -0.043 0.000 0.952 97 K CB -0.983 31.488 32.500 -0.048 0.000 0.729 97 K HN 0.884 nan 8.250 nan 0.000 0.446 98 C N 0.677 119.943 119.300 -0.057 0.000 2.649 98 C HA 0.589 5.051 4.460 0.003 0.000 0.377 98 C C 0.437 175.367 174.990 -0.100 0.000 1.321 98 C CA -1.646 57.315 59.018 -0.094 0.000 2.368 98 C CB -0.001 27.715 27.740 -0.041 0.000 2.597 98 C HN 0.544 nan 8.230 nan 0.000 0.678 99 K N 0.861 121.147 120.400 -0.190 0.000 2.185 99 K HA 0.572 4.894 4.320 0.003 0.000 0.271 99 K C -0.676 175.941 176.600 0.030 0.000 1.013 99 K CA 0.028 56.249 56.287 -0.110 0.000 0.943 99 K CB 0.737 33.113 32.500 -0.207 0.000 0.998 99 K HN 0.603 nan 8.250 nan 0.000 0.468 100 I N 4.260 124.868 120.570 0.064 0.000 2.378 100 I HA 0.295 4.467 4.170 0.003 0.000 0.291 100 I C -0.543 175.643 176.117 0.115 0.000 0.992 100 I CA -0.608 60.748 61.300 0.093 0.000 1.154 100 I CB 0.998 39.034 38.000 0.060 0.000 1.315 100 I HN 0.272 nan 8.210 nan 0.000 0.448 101 L N 4.929 126.234 121.223 0.136 0.000 2.333 101 L HA 0.696 5.038 4.340 0.003 0.000 0.269 101 L C -0.146 176.787 176.870 0.105 0.000 1.010 101 L CA -0.571 54.343 54.840 0.122 0.000 0.818 101 L CB 2.183 44.323 42.059 0.135 0.000 1.306 101 L HN 0.458 nan 8.230 nan 0.000 0.430 102 T N -0.963 113.646 114.554 0.092 0.000 2.916 102 T HA 0.335 4.686 4.350 0.003 0.000 0.292 102 T C -1.251 173.516 174.700 0.111 0.000 1.055 102 T CA -0.412 61.752 62.100 0.107 0.000 1.009 102 T CB 1.314 70.239 68.868 0.094 0.000 1.118 102 T HN 0.512 nan 8.240 nan 0.000 0.497 103 H N 3.684 122.768 119.070 0.023 0.000 2.488 103 H HA 0.611 5.169 4.556 0.003 0.000 0.322 103 H C -0.497 174.834 175.328 0.005 0.000 1.078 103 H CA -0.370 55.678 56.048 0.001 0.000 1.260 103 H CB 0.537 30.298 29.762 -0.002 0.000 1.425 103 H HN 0.642 nan 8.280 nan 0.000 0.471 104 I N -0.078 120.442 120.570 -0.083 0.000 2.802 104 I HA 0.601 4.772 4.170 0.003 0.000 0.298 104 I C 0.058 176.132 176.117 -0.073 0.000 1.176 104 I CA -1.213 60.086 61.300 -0.002 0.000 1.025 104 I CB 1.555 39.568 38.000 0.023 0.000 1.243 104 I HN 0.466 nan 8.210 nan 0.000 0.424 105 R N 2.591 123.096 120.500 0.008 0.000 2.734 105 R HA 0.240 4.582 4.340 0.003 0.000 0.266 105 R C 0.011 176.219 176.300 -0.153 0.000 1.044 105 R CA 0.258 56.332 56.100 -0.042 0.000 1.128 105 R CB 0.014 30.385 30.300 0.119 0.000 1.010 105 R HN 0.889 nan 8.270 nan 0.000 0.461 106 C N 4.692 123.781 119.300 -0.353 0.000 2.365 106 C HA 0.414 4.875 4.460 0.003 0.000 0.412 106 C C -0.811 173.850 174.990 -0.548 0.000 1.023 106 C CA -0.255 58.561 59.018 -0.337 0.000 1.287 106 C CB -2.388 25.203 27.740 -0.248 0.000 1.675 106 C HN 0.768 nan 8.230 nan 0.000 0.520 107 H N 4.177 123.250 119.070 0.006 0.000 2.894 107 H HA 0.184 4.742 4.556 0.003 0.000 0.367 107 H C 0.358 175.672 175.328 -0.023 0.000 1.144 107 H CA -0.659 55.386 56.048 -0.005 0.000 1.180 107 H CB 1.433 31.190 29.762 -0.008 0.000 1.758 107 H HN 0.486 nan 8.280 nan 0.000 0.541 108 M N 2.656 122.296 119.600 0.067 0.000 2.202 108 M HA -0.155 4.327 4.480 0.003 0.000 0.262 108 M C 1.734 177.979 176.300 -0.092 0.000 1.063 108 M CA 2.622 57.874 55.300 -0.079 0.000 1.097 108 M CB -0.741 31.775 32.600 -0.140 0.000 1.382 108 M HN 0.876 nan 8.290 nan 0.000 0.413 109 D N -0.621 119.768 120.400 -0.019 0.000 2.084 109 D HA -0.190 4.452 4.640 0.003 0.000 0.196 109 D C 1.543 177.856 176.300 0.023 0.000 0.985 109 D CA 1.697 55.687 54.000 -0.018 0.000 0.826 109 D CB -1.174 39.614 40.800 -0.020 0.000 0.978 109 D HN 0.558 nan 8.370 nan 0.000 0.456 110 D N 0.204 120.644 120.400 0.066 0.000 2.158 110 D HA 0.034 4.676 4.640 0.003 0.000 0.197 110 D C 2.337 178.689 176.300 0.087 0.000 0.995 110 D CA 1.604 55.653 54.000 0.082 0.000 0.846 110 D CB -0.339 40.528 40.800 0.112 0.000 0.941 110 D HN 0.522 nan 8.370 nan 0.000 0.456 111 A N 0.675 123.548 122.820 0.089 0.000 1.872 111 A HA -0.034 4.287 4.320 0.003 0.000 0.214 111 A C 2.467 180.191 177.584 0.233 0.000 1.187 111 A CA 2.414 54.545 52.037 0.156 0.000 0.614 111 A CB -1.038 18.071 19.000 0.182 0.000 0.826 111 A HN 0.239 nan 8.150 nan 0.000 0.442 112 R N -0.256 120.325 120.500 0.136 0.000 2.094 112 R HA -0.115 4.227 4.340 0.003 0.000 0.239 112 R C 2.508 178.906 176.300 0.163 0.000 1.137 112 R CA 2.408 58.615 56.100 0.179 0.000 0.943 112 R CB -2.113 28.182 30.300 -0.007 0.000 0.850 112 R HN 1.163 nan 8.270 nan 0.000 0.433 113 V N -0.691 119.284 119.914 0.101 0.000 2.515 113 V HA 0.087 4.209 4.120 0.003 0.000 0.250 113 V C 2.480 178.627 176.094 0.089 0.000 1.058 113 V CA 1.896 64.247 62.300 0.084 0.000 1.064 113 V CB -0.816 31.043 31.823 0.059 0.000 0.675 113 V HN 0.699 nan 8.190 nan 0.000 0.461 114 A N 0.264 123.145 122.820 0.102 0.000 1.877 114 A HA -0.112 4.210 4.320 0.003 0.000 0.216 114 A C 2.396 180.033 177.584 0.089 0.000 1.186 114 A CA 2.383 54.476 52.037 0.093 0.000 0.620 114 A CB -1.026 18.032 19.000 0.097 0.000 0.822 114 A HN 0.528 nan 8.150 nan 0.000 0.443 115 V N 0.183 120.165 119.914 0.114 0.000 2.332 115 V HA -0.293 3.828 4.120 0.003 0.000 0.248 115 V C 2.413 178.548 176.094 0.068 0.000 1.055 115 V CA 2.343 64.691 62.300 0.079 0.000 1.038 115 V CB -0.927 30.947 31.823 0.084 0.000 0.651 115 V HN 0.639 nan 8.190 nan 0.000 0.450 116 E N 0.342 120.594 120.200 0.087 0.000 2.118 116 E HA -0.234 4.118 4.350 0.003 0.000 0.195 116 E C 2.274 178.905 176.600 0.052 0.000 0.992 116 E CA 1.922 58.362 56.400 0.067 0.000 0.804 116 E CB -0.301 29.441 29.700 0.070 0.000 0.741 116 E HN 0.841 nan 8.360 nan 0.000 0.458 117 T N -3.081 111.505 114.554 0.054 0.000 2.995 117 T HA 0.053 4.405 4.350 0.003 0.000 0.269 117 T C 1.565 176.289 174.700 0.040 0.000 1.091 117 T CA 0.843 62.971 62.100 0.047 0.000 1.128 117 T CB 0.273 69.172 68.868 0.052 0.000 0.891 117 T HN 0.321 nan 8.240 nan 0.000 0.492 118 G N 0.896 109.719 108.800 0.038 0.000 2.168 118 G HA2 -0.168 3.794 3.960 0.003 0.000 0.197 118 G HA3 -0.168 3.794 3.960 0.003 0.000 0.197 118 G C 0.168 175.086 174.900 0.031 0.000 0.997 118 G CA -0.064 45.053 45.100 0.029 0.000 0.658 118 G HN 1.383 nan 8.290 nan 0.000 0.513 119 V N -1.796 118.143 119.914 0.040 0.000 3.178 119 V HA 0.325 4.447 4.120 0.003 0.000 0.306 119 V C 1.146 177.264 176.094 0.039 0.000 1.107 119 V CA 0.981 63.309 62.300 0.047 0.000 1.195 119 V CB 0.796 32.654 31.823 0.058 0.000 0.993 119 V HN 0.137 nan 8.190 nan 0.000 0.493 120 D N 1.767 122.197 120.400 0.049 0.000 2.333 120 D HA 0.282 4.924 4.640 0.003 0.000 0.208 120 D C 0.722 177.058 176.300 0.060 0.000 0.984 120 D CA 1.479 55.508 54.000 0.047 0.000 0.873 120 D CB 0.940 41.770 40.800 0.050 0.000 0.935 120 D HN 0.997 nan 8.370 nan 0.000 0.521 121 G N 0.329 109.170 108.800 0.069 0.000 2.616 121 G HA2 0.400 4.362 3.960 0.003 0.000 0.294 121 G HA3 0.400 4.362 3.960 0.003 0.000 0.294 121 G C -1.277 173.656 174.900 0.054 0.000 1.489 121 G CA -0.620 44.519 45.100 0.065 0.000 0.836 121 G HN 0.001 nan 8.290 nan 0.000 0.527 122 V N -1.083 118.852 119.914 0.035 0.000 2.417 122 V HA 0.723 4.845 4.120 0.003 0.000 0.291 122 V C -1.148 174.932 176.094 -0.024 0.000 1.024 122 V CA -1.130 61.181 62.300 0.019 0.000 0.861 122 V CB 1.864 33.706 31.823 0.032 0.000 0.985 122 V HN 0.461 nan 8.190 nan 0.000 0.436 123 D N 4.348 124.708 120.400 -0.067 0.000 2.411 123 D HA 0.443 5.085 4.640 0.003 0.000 0.225 123 D C -0.147 175.984 176.300 -0.282 0.000 1.156 123 D CA 0.158 54.063 54.000 -0.159 0.000 0.874 123 D CB 1.564 42.271 40.800 -0.155 0.000 1.034 123 D HN 0.521 nan 8.370 nan 0.000 0.502 124 V N 2.774 122.551 119.914 -0.228 0.000 2.465 124 V HA 0.276 4.398 4.120 0.003 0.000 0.279 124 V C 0.169 175.999 176.094 -0.440 0.000 1.045 124 V CA -0.696 61.435 62.300 -0.281 0.000 0.938 124 V CB 1.913 33.642 31.823 -0.156 0.000 0.986 124 V HN 0.263 nan 8.190 nan 0.000 0.467 125 V N 7.515 127.171 119.914 -0.430 0.000 2.459 125 V HA 0.626 4.747 4.120 0.003 0.000 0.295 125 V C -0.442 175.419 176.094 -0.389 0.000 1.029 125 V CA -0.451 61.598 62.300 -0.419 0.000 0.874 125 V CB 1.536 33.195 31.823 -0.272 0.000 0.985 125 V HN 0.796 nan 8.190 nan 0.000 0.438 126 I N 5.628 125.911 120.570 -0.478 0.000 2.498 126 I HA 0.826 4.997 4.170 0.003 0.000 0.301 126 I C 0.580 176.634 176.117 -0.105 0.000 0.984 126 I CA -0.102 61.006 61.300 -0.319 0.000 1.204 126 I CB 1.570 39.346 38.000 -0.374 0.000 1.362 126 I HN 0.788 nan 8.210 nan 0.000 0.471 127 G N 3.006 111.798 108.800 -0.013 0.000 2.388 127 G HA2 0.308 4.270 3.960 0.003 0.000 0.330 127 G HA3 0.308 4.270 3.960 0.003 0.000 0.330 127 G C 0.577 175.543 174.900 0.110 0.000 1.142 127 G CA -0.168 44.960 45.100 0.046 0.000 0.908 127 G HN 0.711 nan 8.290 nan 0.000 0.473 128 T N 1.375 115.965 114.554 0.060 0.000 2.736 128 T HA -0.320 4.032 4.350 0.003 0.000 0.265 128 T C 2.659 177.233 174.700 -0.210 0.000 1.031 128 T CA 2.493 64.516 62.100 -0.128 0.000 1.155 128 T CB -0.261 68.540 68.868 -0.111 0.000 0.849 128 T HN 0.785 nan 8.240 nan 0.000 0.471 129 S N 0.723 116.382 115.700 -0.068 0.000 2.603 129 S HA 0.013 4.485 4.470 0.003 0.000 0.229 129 S C 1.598 176.195 174.600 -0.004 0.000 0.972 129 S CA 0.388 58.558 58.200 -0.049 0.000 0.935 129 S CB -0.231 62.965 63.200 -0.005 0.000 0.769 129 S HN 0.580 nan 8.310 nan 0.000 0.536 130 Q N 0.081 119.920 119.800 0.064 0.000 2.282 130 Q HA 0.266 4.607 4.340 0.003 0.000 0.206 130 Q C -0.795 175.371 176.000 0.276 0.000 0.878 130 Q CA -0.170 55.726 55.803 0.154 0.000 0.944 130 Q CB 0.524 29.353 28.738 0.152 0.000 1.100 130 Q HN 0.920 nan 8.270 nan 0.000 0.509 131 Y N -1.048 119.281 120.300 0.049 0.000 2.504 131 Y HA 0.645 5.197 4.550 0.003 0.000 0.344 131 Y C -1.297 174.635 175.900 0.052 0.000 1.023 131 Y CA -2.216 55.920 58.100 0.060 0.000 1.020 131 Y CB 0.708 39.202 38.460 0.057 0.000 1.282 131 Y HN -0.112 nan 8.280 nan 0.000 0.454 132 L N 0.987 122.297 121.223 0.145 0.000 2.371 132 L HA 0.834 5.175 4.340 0.003 0.000 0.262 132 L C -0.960 175.996 176.870 0.143 0.000 1.006 132 L CA -1.408 53.470 54.840 0.062 0.000 0.818 132 L CB 2.589 44.684 42.059 0.060 0.000 1.354 132 L HN 0.725 nan 8.230 nan 0.000 0.415 133 R N 1.382 121.928 120.500 0.077 0.000 2.404 133 R HA 0.861 5.203 4.340 0.003 0.000 0.291 133 R C -0.617 175.742 176.300 0.098 0.000 1.025 133 R CA -0.310 55.835 56.100 0.075 0.000 0.991 133 R CB 1.419 31.740 30.300 0.034 0.000 1.053 133 R HN 0.834 nan 8.270 nan 0.000 0.479 134 K N 0.188 120.666 120.400 0.129 0.000 2.562 134 K HA 0.505 4.827 4.320 0.003 0.000 0.267 134 K C -1.132 175.541 176.600 0.122 0.000 0.938 134 K CA -0.286 56.082 56.287 0.134 0.000 0.840 134 K CB 0.414 33.022 32.500 0.178 0.000 1.390 134 K HN 0.630 nan 8.250 nan 0.000 0.428 135 Y N -0.279 120.070 120.300 0.081 0.000 2.319 135 Y HA 0.708 5.260 4.550 0.003 0.000 0.328 135 Y C 0.788 176.740 175.900 0.088 0.000 1.133 135 Y CA -0.430 57.709 58.100 0.065 0.000 1.265 135 Y CB 0.527 39.010 38.460 0.038 0.000 1.218 135 Y HN 1.820 nan 8.280 nan 0.000 0.508 136 S N 1.265 117.020 115.700 0.091 0.000 2.775 136 S HA 0.708 5.180 4.470 0.003 0.000 0.277 136 S C 0.065 174.703 174.600 0.063 0.000 1.156 136 S CA 0.540 58.797 58.200 0.095 0.000 1.081 136 S CB -0.794 62.509 63.200 0.172 0.000 1.054 136 S HN 2.929 nan 8.310 nan 0.000 0.482 141 M N 1.747 121.300 119.600 -0.078 0.000 2.393 141 M HA 0.404 4.886 4.480 0.003 0.000 0.316 141 M C -0.281 175.844 176.300 -0.291 0.000 1.087 141 M CA -0.434 54.720 55.300 -0.243 0.000 0.937 141 M CB 2.052 34.452 32.600 -0.333 0.000 1.668 141 M HN 0.187 nan 8.290 nan 0.000 0.438 142 T N 3.098 117.435 114.554 -0.363 0.000 2.794 142 T HA 0.675 5.027 4.350 0.003 0.000 0.280 142 T C -1.207 173.254 174.700 -0.399 0.000 0.987 142 T CA -0.258 61.700 62.100 -0.236 0.000 0.993 142 T CB 0.618 69.436 68.868 -0.085 0.000 0.939 142 T HN 0.339 nan 8.240 nan 0.000 0.449 143 Y N 1.375 121.707 120.300 0.053 0.000 2.425 143 Y HA 0.550 5.102 4.550 0.003 0.000 0.344 143 Y C 0.080 176.028 175.900 0.080 0.000 0.969 143 Y CA -1.244 56.881 58.100 0.041 0.000 1.052 143 Y CB 1.025 39.504 38.460 0.032 0.000 1.215 143 Y HN 0.504 nan 8.280 nan 0.000 0.451 144 I N 3.958 124.645 120.570 0.195 0.000 2.441 144 I HA 0.160 4.332 4.170 0.003 0.000 0.287 144 I C 0.091 176.301 176.117 0.154 0.000 1.049 144 I CA -0.017 61.380 61.300 0.161 0.000 1.381 144 I CB 0.529 38.555 38.000 0.043 0.000 1.409 144 I HN 0.496 nan 8.210 nan 0.000 0.523 145 I N 5.939 126.595 120.570 0.143 0.000 2.813 145 I HA -0.107 4.065 4.170 0.003 0.000 0.287 145 I C 1.524 177.677 176.117 0.060 0.000 1.196 145 I CA 0.569 61.920 61.300 0.086 0.000 1.421 145 I CB 0.364 38.409 38.000 0.075 0.000 1.365 145 I HN 0.679 nan 8.210 nan 0.000 0.591 146 D N 2.366 122.783 120.400 0.028 0.000 2.149 146 D HA -0.211 4.431 4.640 0.003 0.000 0.194 146 D C 2.003 178.321 176.300 0.031 0.000 1.001 146 D CA 2.174 56.186 54.000 0.021 0.000 0.849 146 D CB 0.005 40.804 40.800 -0.001 0.000 0.939 146 D HN 0.728 nan 8.370 nan 0.000 0.449 147 S N 0.548 116.268 115.700 0.033 0.000 2.436 147 S HA 0.100 4.572 4.470 0.003 0.000 0.228 147 S C 2.105 176.735 174.600 0.049 0.000 1.014 147 S CA 0.739 58.961 58.200 0.036 0.000 0.950 147 S CB 0.180 63.401 63.200 0.035 0.000 0.784 147 S HN 0.251 nan 8.310 nan 0.000 0.504 148 A N 1.874 124.732 122.820 0.062 0.000 1.897 148 A HA 0.047 4.369 4.320 0.003 0.000 0.215 148 A C 2.381 180.016 177.584 0.086 0.000 1.181 148 A CA 1.798 53.881 52.037 0.075 0.000 0.620 148 A CB -1.552 17.512 19.000 0.107 0.000 0.821 148 A HN 0.521 nan 8.150 nan 0.000 0.443 149 T N -0.085 114.513 114.554 0.073 0.000 2.833 149 T HA -0.005 4.347 4.350 0.003 0.000 0.269 149 T C 2.163 176.903 174.700 0.067 0.000 1.054 149 T CA 1.975 64.110 62.100 0.059 0.000 1.135 149 T CB -0.418 68.475 68.868 0.042 0.000 0.869 149 T HN 0.776 nan 8.240 nan 0.000 0.466 150 E N 1.031 121.269 120.200 0.065 0.000 2.058 150 E HA -0.143 4.208 4.350 0.003 0.000 0.194 150 E C 2.392 179.062 176.600 0.117 0.000 0.997 150 E CA 1.571 58.016 56.400 0.074 0.000 0.801 150 E CB -1.351 28.375 29.700 0.043 0.000 0.746 150 E HN 0.421 nan 8.360 nan 0.000 0.450 151 V N 0.992 120.965 119.914 0.098 0.000 2.250 151 V HA -0.334 3.787 4.120 0.003 0.000 0.250 151 V C 2.694 178.902 176.094 0.189 0.000 1.060 151 V CA 2.267 64.649 62.300 0.137 0.000 1.030 151 V CB -0.585 31.291 31.823 0.087 0.000 0.643 151 V HN 0.623 nan 8.190 nan 0.000 0.445 152 I N 0.393 121.047 120.570 0.140 0.000 2.163 152 I HA -0.296 3.876 4.170 0.003 0.000 0.243 152 I C 2.208 178.385 176.117 0.100 0.000 1.085 152 I CA 2.362 63.732 61.300 0.116 0.000 1.347 152 I CB -0.646 37.401 38.000 0.077 0.000 1.044 152 I HN 0.413 nan 8.210 nan 0.000 0.408 153 N N 0.297 119.059 118.700 0.103 0.000 2.188 153 N HA -0.188 4.554 4.740 0.003 0.000 0.184 153 N C 1.796 177.369 175.510 0.106 0.000 1.018 153 N CA 0.955 54.055 53.050 0.083 0.000 0.858 153 N CB -0.268 38.264 38.487 0.075 0.000 0.989 153 N HN 0.217 nan 8.380 nan 0.000 0.426 154 F N 1.823 121.786 119.950 0.021 0.000 2.046 154 F HA -0.218 4.310 4.527 0.003 0.000 0.297 154 F C 2.020 177.833 175.800 0.022 0.000 1.123 154 F CA 1.201 59.214 58.000 0.022 0.000 1.199 154 F CB -0.616 38.400 39.000 0.026 0.000 0.972 154 F HN -0.209 nan 8.300 nan 0.000 0.474 155 V N 0.700 120.623 119.914 0.016 0.000 2.255 155 V HA -0.364 3.758 4.120 0.003 0.000 0.247 155 V C 2.421 178.435 176.094 -0.133 0.000 1.051 155 V CA 2.521 64.767 62.300 -0.090 0.000 1.018 155 V CB -0.789 31.076 31.823 0.071 0.000 0.641 155 V HN 0.299 nan 8.190 nan 0.000 0.445 156 K N 0.784 121.150 120.400 -0.056 0.000 2.103 156 K HA -0.188 4.134 4.320 0.003 0.000 0.207 156 K C 2.345 178.892 176.600 -0.088 0.000 1.048 156 K CA 1.801 58.057 56.287 -0.052 0.000 0.930 156 K CB -0.397 32.093 32.500 -0.017 0.000 0.716 156 K HN 0.663 nan 8.250 nan 0.000 0.444 157 S N 0.425 116.051 115.700 -0.124 0.000 2.423 157 S HA -0.115 4.356 4.470 0.003 0.000 0.231 157 S C 2.012 176.500 174.600 -0.187 0.000 1.014 157 S CA 1.327 59.449 58.200 -0.131 0.000 0.965 157 S CB -0.268 62.865 63.200 -0.112 0.000 0.785 157 S HN 0.306 nan 8.310 nan 0.000 0.495 158 K N 0.898 121.120 120.400 -0.297 0.000 2.458 158 K HA 0.528 4.850 4.320 0.003 0.000 0.194 158 K C 1.394 177.907 176.600 -0.145 0.000 1.024 158 K CA 0.575 56.705 56.287 -0.262 0.000 1.108 158 K CB -1.507 30.749 32.500 -0.407 0.000 0.846 158 K HN 1.363 nan 8.250 nan 0.000 0.518 159 G N -0.007 108.727 108.800 -0.111 0.000 2.143 159 G HA2 -0.163 3.799 3.960 0.003 0.000 0.248 159 G HA3 -0.163 3.799 3.960 0.003 0.000 0.248 159 G C 0.029 174.903 174.900 -0.043 0.000 0.991 159 G CA 0.286 45.349 45.100 -0.062 0.000 0.689 159 G HN 0.454 nan 8.290 nan 0.000 0.522 160 I N 0.944 121.483 120.570 -0.052 0.000 2.498 160 I HA 0.386 4.558 4.170 0.003 0.000 0.301 160 I C 0.764 176.880 176.117 -0.001 0.000 0.984 160 I CA -0.835 60.453 61.300 -0.020 0.000 1.204 160 I CB 1.236 39.223 38.000 -0.022 0.000 1.362 160 I HN 0.205 nan 8.210 nan 0.000 0.471 161 E N 3.536 123.750 120.200 0.023 0.000 2.383 161 E HA 0.344 4.696 4.350 0.003 0.000 0.264 161 E C -1.143 175.473 176.600 0.025 0.000 1.050 161 E CA -0.316 56.103 56.400 0.031 0.000 0.896 161 E CB 1.095 30.830 29.700 0.060 0.000 0.982 161 E HN 0.237 nan 8.360 nan 0.000 0.424 162 V N 2.983 122.909 119.914 0.020 0.000 2.487 162 V HA 0.370 4.492 4.120 0.003 0.000 0.298 162 V C -0.063 176.042 176.094 0.017 0.000 1.028 162 V CA -0.801 61.517 62.300 0.029 0.000 0.860 162 V CB 1.568 33.422 31.823 0.052 0.000 0.991 162 V HN 0.565 nan 8.190 nan 0.000 0.427 163 R N 3.715 124.218 120.500 0.005 0.000 2.562 163 R HA 0.596 4.938 4.340 0.003 0.000 0.298 163 R C -2.091 174.244 176.300 0.058 0.000 0.961 163 R CA -0.527 55.571 56.100 -0.004 0.000 0.881 163 R CB 1.791 32.036 30.300 -0.092 0.000 1.159 163 R HN 0.618 nan 8.270 nan 0.000 0.450 164 F N 3.222 123.130 119.950 -0.070 0.000 2.467 164 F HA 0.450 4.978 4.527 0.003 0.000 0.336 164 F C -0.699 175.109 175.800 0.014 0.000 1.123 164 F CA 0.017 57.995 58.000 -0.037 0.000 0.964 164 F CB 1.677 40.673 39.000 -0.006 0.000 1.136 164 F HN 0.713 nan 8.300 nan 0.000 0.447 165 S N 2.835 118.318 115.700 -0.363 0.000 2.776 165 S HA 0.846 5.318 4.470 0.003 0.000 0.292 165 S C -1.075 173.339 174.600 -0.311 0.000 1.187 165 S CA -0.421 57.706 58.200 -0.122 0.000 0.834 165 S CB 1.374 64.541 63.200 -0.055 0.000 1.199 165 S HN 0.937 nan 8.310 nan 0.000 0.514 166 S N -0.496 115.139 115.700 -0.107 0.000 2.548 166 S HA 0.675 5.147 4.470 0.003 0.000 0.286 166 S C -0.916 173.660 174.600 -0.040 0.000 1.098 166 S CA -0.711 57.415 58.200 -0.123 0.000 0.930 166 S CB 1.548 64.663 63.200 -0.141 0.000 1.070 166 S HN 0.877 nan 8.310 nan 0.000 0.480 167 E N 0.188 120.373 120.200 -0.025 0.000 2.349 167 E HA 0.258 4.610 4.350 0.003 0.000 0.262 167 E C -0.628 176.001 176.600 0.049 0.000 1.088 167 E CA -0.094 56.315 56.400 0.015 0.000 0.899 167 E CB 0.453 30.161 29.700 0.013 0.000 1.044 167 E HN 0.782 nan 8.360 nan 0.000 0.420 168 D N 1.051 121.504 120.400 0.089 0.000 2.708 168 D HA -0.166 4.476 4.640 0.003 0.000 0.236 168 D C 0.205 176.583 176.300 0.131 0.000 1.146 168 D CA 1.018 55.091 54.000 0.121 0.000 0.662 168 D CB -1.207 39.641 40.800 0.080 0.000 1.059 168 D HN 0.349 nan 8.370 nan 0.000 0.428 169 S N -1.118 114.664 115.700 0.137 0.000 2.419 169 S HA -0.149 4.323 4.470 0.003 0.000 0.235 169 S C 1.552 176.080 174.600 -0.121 0.000 1.019 169 S CA 0.904 59.110 58.200 0.009 0.000 0.982 169 S CB -0.210 62.978 63.200 -0.021 0.000 0.789 169 S HN 0.508 nan 8.310 nan 0.000 0.490 170 F N 0.890 120.903 119.950 0.106 0.000 2.811 170 F HA 0.216 4.745 4.527 0.003 0.000 0.301 170 F C 2.070 177.916 175.800 0.077 0.000 1.151 170 F CA 0.240 58.301 58.000 0.102 0.000 1.412 170 F CB 0.079 39.153 39.000 0.122 0.000 1.113 170 F HN -0.022 nan 8.300 nan 0.000 0.579 171 R N -1.218 119.389 120.500 0.178 0.000 2.508 171 R HA 0.236 4.577 4.340 0.003 0.000 0.300 171 R C 0.325 176.666 176.300 0.067 0.000 0.970 171 R CA -0.007 56.164 56.100 0.119 0.000 1.102 171 R CB 0.593 30.962 30.300 0.114 0.000 1.246 171 R HN 0.004 nan 8.270 nan 0.000 0.539 172 S N 1.071 116.796 115.700 0.042 0.000 2.652 172 S HA 0.048 4.519 4.470 0.003 0.000 0.270 172 S C -0.314 174.294 174.600 0.014 0.000 1.243 172 S CA -0.577 57.637 58.200 0.023 0.000 0.999 172 S CB 1.352 64.554 63.200 0.004 0.000 0.973 172 S HN 0.130 nan 8.310 nan 0.000 0.544 173 D N 0.692 121.102 120.400 0.018 0.000 2.390 173 D HA 0.075 4.717 4.640 0.003 0.000 0.249 173 D C 0.967 177.268 176.300 0.001 0.000 1.144 173 D CA 0.062 54.071 54.000 0.014 0.000 0.880 173 D CB 0.388 41.200 40.800 0.019 0.000 1.182 173 D HN 0.369 nan 8.370 nan 0.000 0.451 174 L N 3.581 124.803 121.223 -0.002 0.000 2.046 174 L HA -0.180 4.162 4.340 0.003 0.000 0.208 174 L C 2.466 179.331 176.870 -0.009 0.000 1.077 174 L CA 0.628 55.462 54.840 -0.011 0.000 0.747 174 L CB -0.297 41.759 42.059 -0.005 0.000 0.896 174 L HN 0.418 nan 8.230 nan 0.000 0.432 175 V N -0.002 119.912 119.914 -0.000 0.000 2.250 175 V HA -0.388 3.734 4.120 0.003 0.000 0.250 175 V C 2.179 178.274 176.094 0.002 0.000 1.060 175 V CA 2.221 64.521 62.300 0.001 0.000 1.030 175 V CB -0.544 31.283 31.823 0.006 0.000 0.643 175 V HN 0.502 nan 8.190 nan 0.000 0.445 176 D N -0.492 119.920 120.400 0.021 0.000 2.084 176 D HA -0.137 4.505 4.640 0.003 0.000 0.196 176 D C 2.027 178.307 176.300 -0.033 0.000 0.985 176 D CA 1.367 55.406 54.000 0.066 0.000 0.826 176 D CB -0.299 40.592 40.800 0.152 0.000 0.978 176 D HN 0.352 nan 8.370 nan 0.000 0.456 177 L N 0.943 122.117 121.223 -0.082 0.000 1.994 177 L HA -0.126 4.216 4.340 0.003 0.000 0.208 177 L C 2.290 179.025 176.870 -0.225 0.000 1.071 177 L CA 1.469 56.171 54.840 -0.230 0.000 0.745 177 L CB -0.606 41.365 42.059 -0.147 0.000 0.892 177 L HN -0.015 nan 8.230 nan 0.000 0.431 178 L N -1.354 119.838 121.223 -0.052 0.000 2.109 178 L HA -0.128 4.214 4.340 0.003 0.000 0.207 178 L C 2.447 179.311 176.870 -0.010 0.000 1.086 178 L CA 1.068 55.928 54.840 0.033 0.000 0.760 178 L CB -0.647 41.430 42.059 0.029 0.000 0.910 178 L HN 0.217 nan 8.230 nan 0.000 0.437 179 S N 0.365 116.034 115.700 -0.051 0.000 2.368 179 S HA -0.195 4.277 4.470 0.003 0.000 0.225 179 S C 1.863 176.395 174.600 -0.114 0.000 1.030 179 S CA 1.426 59.586 58.200 -0.066 0.000 0.999 179 S CB -0.356 62.814 63.200 -0.049 0.000 0.844 179 S HN 0.272 nan 8.310 nan 0.000 0.459 180 L N 0.564 121.666 121.223 -0.202 0.000 2.027 180 L HA -0.056 4.286 4.340 0.003 0.000 0.206 180 L C 1.992 178.709 176.870 -0.256 0.000 1.074 180 L CA 1.793 56.436 54.840 -0.329 0.000 0.745 180 L CB -0.804 40.877 42.059 -0.631 0.000 0.898 180 L HN 0.190 nan 8.230 nan 0.000 0.433 181 Y N 0.400 120.612 120.300 -0.147 0.000 2.207 181 Y HA -0.255 4.297 4.550 0.003 0.000 0.287 181 Y C 2.720 178.527 175.900 -0.154 0.000 1.156 181 Y CA 1.641 59.661 58.100 -0.134 0.000 1.182 181 Y CB -0.738 37.675 38.460 -0.079 0.000 0.979 181 Y HN 0.289 nan 8.280 nan 0.000 0.521 182 K N -0.071 120.347 120.400 0.031 0.000 2.057 182 K HA -0.151 4.170 4.320 0.003 0.000 0.206 182 K C 2.314 178.865 176.600 -0.080 0.000 1.050 182 K CA 1.101 57.370 56.287 -0.029 0.000 0.935 182 K CB -0.227 32.252 32.500 -0.035 0.000 0.715 182 K HN 0.224 nan 8.250 nan 0.000 0.439 183 A N 0.728 123.478 122.820 -0.117 0.000 1.883 183 A HA -0.133 4.188 4.320 0.003 0.000 0.217 183 A C 2.256 179.735 177.584 -0.175 0.000 1.186 183 A CA 1.667 53.621 52.037 -0.139 0.000 0.624 183 A CB -0.792 18.118 19.000 -0.149 0.000 0.822 183 A HN 0.176 nan 8.150 nan 0.000 0.444 184 V N 0.479 120.230 119.914 -0.272 0.000 2.287 184 V HA -0.306 3.816 4.120 0.003 0.000 0.248 184 V C 2.384 178.340 176.094 -0.230 0.000 1.053 184 V CA 2.669 64.727 62.300 -0.403 0.000 1.027 184 V CB -0.814 30.595 31.823 -0.690 0.000 0.646 184 V HN 0.700 nan 8.190 nan 0.000 0.447 185 D N -0.014 120.299 120.400 -0.146 0.000 2.123 185 D HA -0.179 4.463 4.640 0.003 0.000 0.196 185 D C 2.261 178.514 176.300 -0.079 0.000 0.992 185 D CA 1.989 55.933 54.000 -0.093 0.000 0.833 185 D CB -0.137 40.624 40.800 -0.065 0.000 0.954 185 D HN 0.441 nan 8.370 nan 0.000 0.455 186 K N 0.487 120.840 120.400 -0.080 0.000 2.032 186 K HA -0.110 4.212 4.320 0.003 0.000 0.209 186 K C 2.319 178.884 176.600 -0.058 0.000 1.048 186 K CA 1.645 57.895 56.287 -0.061 0.000 0.927 186 K CB -1.326 31.140 32.500 -0.056 0.000 0.712 186 K HN 0.356 nan 8.250 nan 0.000 0.441 187 I N -0.453 120.070 120.570 -0.079 0.000 2.264 187 I HA -0.009 4.162 4.170 0.003 0.000 0.248 187 I C 1.275 177.358 176.117 -0.056 0.000 1.111 187 I CA 1.192 62.452 61.300 -0.066 0.000 1.382 187 I CB -0.499 37.447 38.000 -0.091 0.000 1.060 187 I HN 0.615 nan 8.210 nan 0.000 0.418 188 G N 1.264 110.022 108.800 -0.070 0.000 3.380 188 G HA2 0.117 4.078 3.960 0.003 0.000 0.685 188 G HA3 0.117 4.078 3.960 0.003 0.000 0.685 188 G C -0.701 174.172 174.900 -0.044 0.000 1.136 188 G CA -0.398 44.672 45.100 -0.049 0.000 1.011 188 G HN 0.469 nan 8.290 nan 0.000 0.471 189 V N -0.544 119.344 119.914 -0.043 0.000 3.159 189 V HA 0.719 4.841 4.120 0.003 0.000 0.308 189 V C 0.993 177.075 176.094 -0.020 0.000 1.190 189 V CA -0.585 61.700 62.300 -0.025 0.000 1.037 189 V CB 1.764 33.574 31.823 -0.021 0.000 1.060 189 V HN 0.463 nan 8.190 nan 0.000 0.437 190 N N 0.447 119.140 118.700 -0.011 0.000 2.244 190 N HA 0.099 4.841 4.740 0.003 0.000 0.183 190 N C 0.581 176.066 175.510 -0.041 0.000 1.016 190 N CA 1.214 54.256 53.050 -0.013 0.000 0.866 190 N CB -0.020 38.465 38.487 -0.003 0.000 0.980 190 N HN 0.707 nan 8.380 nan 0.000 0.430 191 R N -0.236 120.229 120.500 -0.059 0.000 2.604 191 R HA 0.331 4.673 4.340 0.003 0.000 0.261 191 R C -1.927 174.331 176.300 -0.070 0.000 1.080 191 R CA -0.600 55.438 56.100 -0.104 0.000 0.917 191 R CB 1.281 31.455 30.300 -0.209 0.000 1.252 191 R HN -0.059 nan 8.270 nan 0.000 0.456 192 V N -0.191 119.652 119.914 -0.118 0.000 2.919 192 V HA 0.998 5.120 4.120 0.003 0.000 0.316 192 V C -0.090 175.883 176.094 -0.203 0.000 1.077 192 V CA -0.515 61.702 62.300 -0.138 0.000 0.977 192 V CB 1.872 33.477 31.823 -0.364 0.000 1.039 192 V HN 0.809 nan 8.190 nan 0.000 0.441 193 G N 2.168 110.884 108.800 -0.140 0.000 2.519 193 G HA2 0.724 4.686 3.960 0.003 0.000 0.307 193 G HA3 0.724 4.686 3.960 0.003 0.000 0.307 193 G C -1.477 173.397 174.900 -0.043 0.000 1.266 193 G CA -0.704 44.335 45.100 -0.101 0.000 0.970 193 G HN 0.555 nan 8.290 nan 0.000 0.481 194 I N 0.797 121.338 120.570 -0.048 0.000 2.509 194 I HA 0.692 4.864 4.170 0.003 0.000 0.293 194 I C -0.005 176.123 176.117 0.018 0.000 1.020 194 I CA -1.333 59.978 61.300 0.018 0.000 1.088 194 I CB 1.503 39.513 38.000 0.016 0.000 1.267 194 I HN 0.623 nan 8.210 nan 0.000 0.430 195 A N 4.116 127.006 122.820 0.117 0.000 2.353 195 A HA 0.498 4.820 4.320 0.003 0.000 0.299 195 A C -0.781 177.007 177.584 0.339 0.000 1.089 195 A CA -0.567 51.572 52.037 0.171 0.000 0.736 195 A CB 0.934 19.995 19.000 0.102 0.000 1.195 195 A HN 0.614 nan 8.150 nan 0.000 0.447 196 D N 2.841 123.465 120.400 0.374 0.000 2.522 196 D HA 0.231 4.873 4.640 0.003 0.000 0.218 196 D C 1.083 177.588 176.300 0.342 0.000 1.149 196 D CA 0.304 54.534 54.000 0.384 0.000 0.981 196 D CB 0.212 41.177 40.800 0.275 0.000 1.041 196 D HN 0.383 nan 8.370 nan 0.000 0.518 197 T N 1.043 115.757 114.554 0.267 0.000 2.803 197 T HA -0.121 4.230 4.350 0.003 0.000 0.269 197 T C 1.655 176.317 174.700 -0.064 0.000 1.052 197 T CA 0.716 62.891 62.100 0.125 0.000 1.136 197 T CB 0.194 69.103 68.868 0.069 0.000 0.864 197 T HN 0.296 nan 8.240 nan 0.000 0.467 198 V N -0.089 119.849 119.914 0.041 0.000 3.644 198 V HA 0.416 4.538 4.120 0.003 0.000 0.267 198 V C 1.506 177.619 176.094 0.032 0.000 1.277 198 V CA 0.967 63.269 62.300 0.005 0.000 1.096 198 V CB -0.230 31.616 31.823 0.039 0.000 0.828 198 V HN 0.667 nan 8.190 nan 0.000 0.446 199 G N 0.111 108.965 108.800 0.090 0.000 2.160 199 G HA2 -0.311 3.651 3.960 0.003 0.000 0.244 199 G HA3 -0.311 3.651 3.960 0.003 0.000 0.244 199 G C 0.748 175.666 174.900 0.030 0.000 1.022 199 G CA 0.645 45.797 45.100 0.087 0.000 0.741 199 G HN 1.087 nan 8.290 nan 0.000 0.508 200 C N -1.517 117.791 119.300 0.014 0.000 3.065 200 C HA 0.792 5.254 4.460 0.003 0.000 0.285 200 C C 1.798 176.747 174.990 -0.069 0.000 1.257 200 C CA 0.417 59.431 59.018 -0.008 0.000 1.691 200 C CB -0.642 27.116 27.740 0.029 0.000 2.089 200 C HN 1.704 nan 8.230 nan 0.000 0.630 201 A N 2.391 125.098 122.820 -0.187 0.000 2.466 201 A HA 0.498 4.820 4.320 0.003 0.000 0.238 201 A C 0.587 178.019 177.584 -0.253 0.000 1.074 201 A CA 1.072 52.884 52.037 -0.375 0.000 0.774 201 A CB -0.101 18.287 19.000 -1.021 0.000 1.015 201 A HN 0.935 nan 8.150 nan 0.000 0.498 202 T N -0.457 113.984 114.554 -0.189 0.000 2.885 202 T HA 0.597 4.948 4.350 0.003 0.000 0.285 202 T C -2.290 172.343 174.700 -0.111 0.000 1.019 202 T CA -1.856 60.171 62.100 -0.122 0.000 1.010 202 T CB 1.758 70.596 68.868 -0.050 0.000 1.022 202 T HN 0.258 nan 8.240 nan 0.000 0.466 203 P HA -0.086 nan 4.420 nan 0.000 0.216 203 P C 1.464 178.777 177.300 0.023 0.000 1.153 203 P CA 1.141 64.196 63.100 -0.075 0.000 0.858 203 P CB 0.121 31.782 31.700 -0.064 0.000 0.789 204 R N -0.845 119.674 120.500 0.032 0.000 2.090 204 R HA -0.073 4.269 4.340 0.003 0.000 0.228 204 R C 2.550 178.945 176.300 0.157 0.000 1.110 204 R CA 0.951 57.104 56.100 0.087 0.000 0.973 204 R CB -0.603 29.722 30.300 0.041 0.000 0.869 204 R HN 0.290 nan 8.270 nan 0.000 0.440 205 Q N 0.437 120.314 119.800 0.127 0.000 2.045 205 Q HA -0.191 4.151 4.340 0.003 0.000 0.206 205 Q C 2.152 178.332 176.000 0.301 0.000 0.991 205 Q CA 2.011 57.931 55.803 0.196 0.000 0.851 205 Q CB -0.049 28.785 28.738 0.161 0.000 0.911 205 Q HN 0.186 nan 8.270 nan 0.000 0.418 206 V N 0.142 120.201 119.914 0.241 0.000 2.282 206 V HA -0.304 3.818 4.120 0.003 0.000 0.249 206 V C 1.980 178.246 176.094 0.286 0.000 1.057 206 V CA 2.211 64.708 62.300 0.328 0.000 1.032 206 V CB -0.809 31.066 31.823 0.087 0.000 0.645 206 V HN 0.459 nan 8.190 nan 0.000 0.447 207 Y N 1.176 121.536 120.300 0.101 0.000 2.128 207 Y HA -0.290 4.262 4.550 0.003 0.000 0.284 207 Y C 2.489 178.439 175.900 0.083 0.000 1.154 207 Y CA 2.281 60.425 58.100 0.073 0.000 1.149 207 Y CB -0.419 38.065 38.460 0.040 0.000 0.976 207 Y HN 0.356 nan 8.280 nan 0.000 0.505 208 D N 0.028 120.561 120.400 0.222 0.000 2.092 208 D HA -0.212 4.429 4.640 0.003 0.000 0.193 208 D C 2.153 178.465 176.300 0.021 0.000 0.994 208 D CA 1.552 55.617 54.000 0.109 0.000 0.828 208 D CB -0.481 40.409 40.800 0.150 0.000 0.963 208 D HN 0.396 nan 8.370 nan 0.000 0.450 209 L N 0.302 121.575 121.223 0.084 0.000 2.046 209 L HA -0.108 4.234 4.340 0.003 0.000 0.208 209 L C 2.180 179.044 176.870 -0.011 0.000 1.077 209 L CA 1.286 56.148 54.840 0.037 0.000 0.747 209 L CB -0.438 41.646 42.059 0.042 0.000 0.896 209 L HN 0.092 nan 8.230 nan 0.000 0.432 210 I N 0.125 120.694 120.570 -0.002 0.000 2.252 210 I HA -0.227 3.945 4.170 0.003 0.000 0.245 210 I C 3.051 179.086 176.117 -0.138 0.000 1.102 210 I CA 1.629 62.900 61.300 -0.049 0.000 1.385 210 I CB -1.826 36.175 38.000 0.002 0.000 1.064 210 I HN 0.336 nan 8.210 nan 0.000 0.414 211 R N 0.828 121.174 120.500 -0.258 0.000 2.091 211 R HA -0.174 4.167 4.340 0.003 0.000 0.238 211 R C 2.249 178.470 176.300 -0.132 0.000 1.136 211 R CA 2.220 58.164 56.100 -0.260 0.000 0.959 211 R CB -2.138 27.922 30.300 -0.401 0.000 0.856 211 R HN 0.457 nan 8.270 nan 0.000 0.437 212 T N 0.960 115.458 114.554 -0.093 0.000 2.737 212 T HA -0.089 4.263 4.350 0.003 0.000 0.265 212 T C 1.983 176.653 174.700 -0.049 0.000 1.038 212 T CA 1.293 63.361 62.100 -0.052 0.000 1.144 212 T CB -0.330 68.521 68.868 -0.028 0.000 0.866 212 T HN 0.267 nan 8.240 nan 0.000 0.434 213 L N 1.705 122.894 121.223 -0.058 0.000 2.042 213 L HA -0.025 4.317 4.340 0.003 0.000 0.210 213 L C 2.441 179.263 176.870 -0.079 0.000 1.076 213 L CA 1.765 56.563 54.840 -0.070 0.000 0.749 213 L CB -0.636 41.359 42.059 -0.107 0.000 0.893 213 L HN 0.025 nan 8.230 nan 0.000 0.432 214 R N -0.080 120.372 120.500 -0.080 0.000 2.139 214 R HA -0.103 4.238 4.340 0.003 0.000 0.243 214 R C 2.094 178.364 176.300 -0.051 0.000 1.145 214 R CA 1.658 57.718 56.100 -0.067 0.000 0.976 214 R CB -1.199 29.058 30.300 -0.072 0.000 0.866 214 R HN 0.474 nan 8.270 nan 0.000 0.449 215 G N -1.259 107.512 108.800 -0.049 0.000 2.511 215 G HA2 -0.075 3.887 3.960 0.003 0.000 0.217 215 G HA3 -0.075 3.887 3.960 0.003 0.000 0.217 215 G C 1.208 176.090 174.900 -0.031 0.000 1.133 215 G CA 0.629 45.708 45.100 -0.036 0.000 0.792 215 G HN 0.244 nan 8.290 nan 0.000 0.539 216 V N 0.237 120.131 119.914 -0.033 0.000 2.500 216 V HA 0.078 4.200 4.120 0.003 0.000 0.243 216 V C 1.423 177.499 176.094 -0.030 0.000 1.039 216 V CA 1.208 63.493 62.300 -0.024 0.000 1.053 216 V CB 0.379 32.197 31.823 -0.009 0.000 0.695 216 V HN 0.290 nan 8.190 nan 0.000 0.463 217 V N -1.638 118.250 119.914 -0.043 0.000 3.093 217 V HA 0.659 4.781 4.120 0.003 0.000 0.320 217 V C 0.814 176.881 176.094 -0.045 0.000 1.093 217 V CA 0.310 62.580 62.300 -0.050 0.000 1.016 217 V CB 1.567 33.343 31.823 -0.077 0.000 1.096 217 V HN 0.255 nan 8.190 nan 0.000 0.452 218 S N -0.802 114.873 115.700 -0.040 0.000 2.526 218 S HA 0.157 4.628 4.470 0.003 0.000 0.220 218 S C 0.915 175.501 174.600 -0.024 0.000 1.017 218 S CA 0.262 58.445 58.200 -0.028 0.000 0.930 218 S CB -0.722 62.464 63.200 -0.023 0.000 0.856 218 S HN 1.359 nan 8.310 nan 0.000 0.497 219 C N 1.242 120.521 119.300 -0.036 0.000 2.694 219 C HA 0.626 5.087 4.460 0.003 0.000 0.324 219 C C 0.441 175.419 174.990 -0.020 0.000 1.813 219 C CA -0.999 58.003 59.018 -0.027 0.000 2.009 219 C CB -0.518 27.197 27.740 -0.042 0.000 1.939 219 C HN 0.309 nan 8.230 nan 0.000 0.551 220 D N -0.056 120.339 120.400 -0.008 0.000 2.354 220 D HA 0.569 5.211 4.640 0.003 0.000 0.247 220 D C -0.520 175.760 176.300 -0.033 0.000 1.138 220 D CA 0.206 54.221 54.000 0.025 0.000 0.958 220 D CB 0.729 41.577 40.800 0.081 0.000 1.144 220 D HN 0.529 nan 8.370 nan 0.000 0.458 221 I N 0.861 121.441 120.570 0.015 0.000 2.499 221 I HA 0.185 4.357 4.170 0.003 0.000 0.288 221 I C -0.084 176.042 176.117 0.015 0.000 1.048 221 I CA -0.584 60.691 61.300 -0.043 0.000 1.062 221 I CB 2.117 40.086 38.000 -0.052 0.000 1.238 221 I HN 0.172 nan 8.210 nan 0.000 0.426 222 E N 5.643 125.807 120.200 -0.060 0.000 2.195 222 E HA 0.598 4.949 4.350 0.003 0.000 0.271 222 E C -1.659 174.907 176.600 -0.056 0.000 0.923 222 E CA -0.490 55.892 56.400 -0.031 0.000 0.790 222 E CB 1.930 31.561 29.700 -0.115 0.000 1.155 222 E HN 0.633 nan 8.360 nan 0.000 0.402 223 C N 2.671 121.938 119.300 -0.056 0.000 2.507 223 C HA 0.504 4.966 4.460 0.003 0.000 0.319 223 C C -0.789 173.996 174.990 -0.343 0.000 1.208 223 C CA -0.588 58.277 59.018 -0.255 0.000 1.619 223 C CB 0.755 28.350 27.740 -0.243 0.000 2.230 223 C HN 0.844 nan 8.230 nan 0.000 0.492 224 H N 1.089 119.758 119.070 -0.667 0.000 2.823 224 H HA 0.655 5.213 4.556 0.003 0.000 0.332 224 H C -1.709 173.330 175.328 -0.481 0.000 0.980 224 H CA -0.281 55.519 56.048 -0.413 0.000 1.286 224 H CB 0.454 30.130 29.762 -0.143 0.000 1.541 224 H HN 0.508 nan 8.280 nan 0.000 0.521 225 F N 4.014 123.841 119.950 -0.205 0.000 2.507 225 F HA 0.287 4.816 4.527 0.003 0.000 0.328 225 F C 0.213 175.882 175.800 -0.220 0.000 1.136 225 F CA -0.736 57.197 58.000 -0.112 0.000 0.930 225 F CB 1.104 40.052 39.000 -0.086 0.000 1.166 225 F HN 0.543 nan 8.300 nan 0.000 0.436 226 H N 1.325 120.441 119.070 0.078 0.000 2.551 226 H HA 0.119 4.676 4.556 0.003 0.000 0.358 226 H C 0.095 175.442 175.328 0.032 0.000 1.151 226 H CA 0.228 56.295 56.048 0.032 0.000 1.374 226 H CB 1.441 31.241 29.762 0.063 0.000 1.473 226 H HN 0.494 nan 8.280 nan 0.000 0.574 227 N N 1.021 119.786 118.700 0.108 0.000 2.273 227 N HA -0.010 4.731 4.740 0.003 0.000 0.231 227 N C 0.197 175.742 175.510 0.058 0.000 1.134 227 N CA -0.075 53.005 53.050 0.050 0.000 0.856 227 N CB 0.116 38.609 38.487 0.011 0.000 1.068 227 N HN 0.520 nan 8.380 nan 0.000 0.510 228 D N -1.463 118.988 120.400 0.084 0.000 2.203 228 D HA -0.163 4.479 4.640 0.003 0.000 0.199 228 D C 1.145 177.464 176.300 0.031 0.000 0.997 228 D CA 1.666 55.701 54.000 0.059 0.000 0.863 228 D CB 0.150 40.984 40.800 0.055 0.000 0.928 228 D HN 0.423 nan 8.370 nan 0.000 0.458 229 T N -4.485 110.080 114.554 0.018 0.000 3.132 229 T HA 0.455 4.807 4.350 0.003 0.000 0.274 229 T C 1.389 176.083 174.700 -0.010 0.000 1.011 229 T CA 0.043 62.144 62.100 0.002 0.000 0.899 229 T CB 0.688 69.552 68.868 -0.006 0.000 1.089 229 T HN 0.186 nan 8.240 nan 0.000 0.543 230 G N 2.122 110.918 108.800 -0.007 0.000 2.143 230 G HA2 -0.241 3.721 3.960 0.003 0.000 0.248 230 G HA3 -0.241 3.721 3.960 0.003 0.000 0.248 230 G C 0.714 175.588 174.900 -0.044 0.000 0.991 230 G CA 0.413 45.504 45.100 -0.015 0.000 0.689 230 G HN 0.463 nan 8.290 nan 0.000 0.522 231 M N -0.357 119.204 119.600 -0.064 0.000 2.371 231 M HA 0.386 4.868 4.480 0.003 0.000 0.246 231 M C 2.528 178.727 176.300 -0.168 0.000 1.103 231 M CA 0.838 56.066 55.300 -0.121 0.000 1.010 231 M CB -0.438 32.074 32.600 -0.148 0.000 1.457 231 M HN 0.478 nan 8.290 nan 0.000 0.486 232 A N 1.562 124.317 122.820 -0.107 0.000 1.883 232 A HA -0.146 4.176 4.320 0.003 0.000 0.217 232 A C 2.166 179.674 177.584 -0.127 0.000 1.186 232 A CA 1.614 53.596 52.037 -0.092 0.000 0.624 232 A CB -0.711 18.270 19.000 -0.031 0.000 0.822 232 A HN 0.442 nan 8.150 nan 0.000 0.444 233 I N -0.353 120.140 120.570 -0.128 0.000 2.252 233 I HA -0.207 3.965 4.170 0.003 0.000 0.245 233 I C 2.902 178.941 176.117 -0.129 0.000 1.102 233 I CA 1.055 62.275 61.300 -0.135 0.000 1.385 233 I CB -0.374 37.502 38.000 -0.207 0.000 1.064 233 I HN 0.316 nan 8.210 nan 0.000 0.414 234 A N 0.974 123.703 122.820 -0.152 0.000 1.969 234 A HA -0.170 4.152 4.320 0.003 0.000 0.218 234 A C 2.043 179.529 177.584 -0.164 0.000 1.169 234 A CA 1.667 53.628 52.037 -0.127 0.000 0.635 234 A CB -0.590 18.334 19.000 -0.125 0.000 0.810 234 A HN 0.401 nan 8.150 nan 0.000 0.445 235 N N 0.556 119.032 118.700 -0.375 0.000 2.188 235 N HA -0.056 4.686 4.740 0.003 0.000 0.184 235 N C 1.862 176.987 175.510 -0.642 0.000 1.018 235 N CA 1.419 54.019 53.050 -0.750 0.000 0.858 235 N CB -0.549 37.038 38.487 -1.500 0.000 0.989 235 N HN 0.459 nan 8.380 nan 0.000 0.426 236 A N 0.269 122.897 122.820 -0.319 0.000 1.902 236 A HA -0.183 4.139 4.320 0.003 0.000 0.217 236 A C 2.157 179.749 177.584 0.013 0.000 1.181 236 A CA 1.059 53.125 52.037 0.048 0.000 0.623 236 A CB -0.993 18.058 19.000 0.084 0.000 0.818 236 A HN 0.355 nan 8.150 nan 0.000 0.443 237 Y N 0.073 120.295 120.300 -0.129 0.000 2.145 237 Y HA -0.275 4.277 4.550 0.003 0.000 0.286 237 Y C 2.624 178.493 175.900 -0.051 0.000 1.145 237 Y CA 1.662 59.696 58.100 -0.109 0.000 1.148 237 Y CB -0.630 37.769 38.460 -0.101 0.000 0.981 237 Y HN 0.390 nan 8.280 nan 0.000 0.507 238 C N -0.238 119.090 119.300 0.048 0.000 2.450 238 C HA -0.013 4.448 4.460 0.003 0.000 0.279 238 C C 2.997 178.046 174.990 0.100 0.000 1.335 238 C CA 0.770 59.835 59.018 0.078 0.000 1.749 238 C CB -1.697 26.116 27.740 0.121 0.000 1.963 238 C HN 0.710 nan 8.230 nan 0.000 0.501 239 A N 0.817 123.678 122.820 0.068 0.000 1.883 239 A HA -0.134 4.188 4.320 0.003 0.000 0.217 239 A C 2.107 179.701 177.584 0.018 0.000 1.186 239 A CA 1.523 53.636 52.037 0.128 0.000 0.624 239 A CB -0.677 18.518 19.000 0.326 0.000 0.822 239 A HN 0.591 nan 8.150 nan 0.000 0.444 240 L N -0.706 120.464 121.223 -0.089 0.000 2.042 240 L HA -0.246 4.096 4.340 0.003 0.000 0.210 240 L C 2.612 179.385 176.870 -0.163 0.000 1.076 240 L CA 1.840 56.569 54.840 -0.184 0.000 0.749 240 L CB -0.694 41.133 42.059 -0.388 0.000 0.893 240 L HN 0.496 nan 8.230 nan 0.000 0.432 241 E N -0.008 120.077 120.200 -0.192 0.000 2.153 241 E HA -0.196 4.156 4.350 0.003 0.000 0.194 241 E C 2.018 178.668 176.600 0.085 0.000 0.988 241 E CA 1.110 57.473 56.400 -0.062 0.000 0.811 241 E CB -0.119 29.580 29.700 -0.002 0.000 0.746 241 E HN 0.505 nan 8.360 nan 0.000 0.466 242 A N -0.245 122.592 122.820 0.029 0.000 2.251 242 A HA 0.286 4.608 4.320 0.003 0.000 0.209 242 A C 1.639 179.148 177.584 -0.124 0.000 1.187 242 A CA 0.872 52.792 52.037 -0.195 0.000 0.823 242 A CB 0.101 18.820 19.000 -0.467 0.000 0.846 242 A HN 0.350 nan 8.150 nan 0.000 0.486 243 G N -2.111 106.657 108.800 -0.053 0.000 2.255 243 G HA2 0.173 4.134 3.960 0.003 0.000 0.196 243 G HA3 0.173 4.134 3.960 0.003 0.000 0.196 243 G C 0.504 175.402 174.900 -0.004 0.000 0.998 243 G CA -0.002 45.081 45.100 -0.028 0.000 0.656 243 G HN 1.489 nan 8.290 nan 0.000 0.490 244 A N 0.648 123.470 122.820 0.002 0.000 2.561 244 A HA 0.549 4.871 4.320 0.003 0.000 0.234 244 A C 1.587 179.213 177.584 0.071 0.000 1.055 244 A CA 1.958 54.019 52.037 0.041 0.000 0.756 244 A CB 0.237 19.277 19.000 0.066 0.000 0.986 244 A HN 1.498 nan 8.150 nan 0.000 0.505 245 T N -1.119 113.517 114.554 0.136 0.000 2.969 245 T HA 0.290 4.642 4.350 0.003 0.000 0.250 245 T C 0.206 174.939 174.700 0.056 0.000 1.021 245 T CA 0.631 62.813 62.100 0.137 0.000 1.003 245 T CB -0.108 68.873 68.868 0.188 0.000 1.040 245 T HN 0.705 nan 8.240 nan 0.000 0.492 246 H N 0.443 119.579 119.070 0.110 0.000 2.782 246 H HA 0.623 5.181 4.556 0.003 0.000 0.347 246 H C -1.135 174.252 175.328 0.098 0.000 1.038 246 H CA -1.044 55.072 56.048 0.112 0.000 1.255 246 H CB 1.284 31.024 29.762 -0.037 0.000 1.623 246 H HN 0.103 nan 8.280 nan 0.000 0.525 247 I N 2.546 123.272 120.570 0.260 0.000 2.406 247 I HA 0.185 4.357 4.170 0.003 0.000 0.290 247 I C -0.230 175.985 176.117 0.163 0.000 0.999 247 I CA -0.849 60.558 61.300 0.178 0.000 1.124 247 I CB 1.450 39.543 38.000 0.156 0.000 1.289 247 I HN 0.584 nan 8.210 nan 0.000 0.441 248 D N 4.622 125.084 120.400 0.104 0.000 2.389 248 D HA 0.411 5.052 4.640 0.003 0.000 0.247 248 D C 0.601 176.928 176.300 0.045 0.000 1.128 248 D CA 0.413 54.469 54.000 0.094 0.000 0.884 248 D CB 1.123 42.003 40.800 0.132 0.000 1.194 248 D HN 0.665 nan 8.370 nan 0.000 0.441 249 T N -1.881 112.703 114.554 0.049 0.000 2.804 249 T HA 0.759 5.111 4.350 0.003 0.000 0.290 249 T C -0.507 174.186 174.700 -0.011 0.000 1.099 249 T CA -0.967 61.136 62.100 0.005 0.000 1.011 249 T CB 1.921 70.805 68.868 0.026 0.000 1.291 249 T HN 0.150 nan 8.240 nan 0.000 0.523 250 S N -0.525 115.149 115.700 -0.044 0.000 2.533 250 S HA 0.552 5.024 4.470 0.003 0.000 0.271 250 S C -0.925 173.627 174.600 -0.079 0.000 1.143 250 S CA -0.884 57.286 58.200 -0.050 0.000 0.891 250 S CB 0.608 63.770 63.200 -0.063 0.000 1.105 250 S HN 0.743 nan 8.310 nan 0.000 0.468 251 I N 4.560 125.076 120.570 -0.089 0.000 2.668 251 I HA 0.116 4.288 4.170 0.003 0.000 0.285 251 I C 0.846 176.883 176.117 -0.133 0.000 1.168 251 I CA 0.465 61.693 61.300 -0.121 0.000 1.424 251 I CB 0.149 38.068 38.000 -0.135 0.000 1.377 251 I HN 0.835 nan 8.210 nan 0.000 0.560 252 L N 5.912 127.059 121.223 -0.126 0.000 4.555 252 L HA -0.336 4.006 4.340 0.003 0.000 0.431 252 L C 1.360 178.151 176.870 -0.131 0.000 1.136 252 L CA 0.635 55.398 54.840 -0.129 0.000 0.972 252 L CB -2.202 39.758 42.059 -0.166 0.000 1.999 252 L HN 1.129 nan 8.230 nan 0.000 0.900 253 G N 0.137 108.867 108.800 -0.116 0.000 2.184 253 G HA2 -0.347 3.615 3.960 0.003 0.000 0.264 253 G HA3 -0.347 3.615 3.960 0.003 0.000 0.264 253 G C 0.396 175.222 174.900 -0.124 0.000 0.975 253 G CA 0.413 45.449 45.100 -0.107 0.000 0.642 253 G HN 0.871 nan 8.290 nan 0.000 0.536 254 I N -0.827 119.627 120.570 -0.194 0.000 2.826 254 I HA 0.515 4.687 4.170 0.003 0.000 0.295 254 I C 0.869 176.966 176.117 -0.033 0.000 1.213 254 I CA 0.676 61.820 61.300 -0.260 0.000 1.436 254 I CB 0.538 38.159 38.000 -0.631 0.000 1.348 254 I HN 0.663 nan 8.210 nan 0.000 0.570 255 G N 4.601 113.481 108.800 0.135 0.000 2.510 255 G HA2 0.169 4.131 3.960 0.003 0.000 0.277 255 G HA3 0.169 4.131 3.960 0.003 0.000 0.277 255 G C -1.262 173.785 174.900 0.246 0.000 1.223 255 G CA -0.694 44.509 45.100 0.172 0.000 0.887 255 G HN 0.656 nan 8.290 nan 0.000 0.485 256 E N 1.248 121.610 120.200 0.270 0.000 2.414 256 E HA 0.251 4.602 4.350 0.003 0.000 0.263 256 E C 0.821 177.548 176.600 0.210 0.000 1.000 256 E CA 0.308 56.831 56.400 0.204 0.000 0.914 256 E CB 0.696 30.492 29.700 0.160 0.000 0.948 256 E HN 0.574 nan 8.360 nan 0.000 0.444 257 R N 1.385 121.956 120.500 0.119 0.000 3.923 257 R HA -0.307 4.035 4.340 0.003 0.000 0.400 257 R C 1.082 177.475 176.300 0.154 0.000 0.241 257 R CA 1.686 57.847 56.100 0.103 0.000 1.284 257 R CB -1.334 29.015 30.300 0.081 0.000 1.006 257 R HN 0.697 nan 8.270 nan 0.000 0.559 258 N N 2.280 121.065 118.700 0.141 0.000 2.383 258 N HA 0.116 4.857 4.740 0.003 0.000 0.192 258 N C 0.736 176.313 175.510 0.112 0.000 1.141 258 N CA 1.353 54.479 53.050 0.127 0.000 0.851 258 N CB 0.721 39.259 38.487 0.084 0.000 0.976 258 N HN 0.891 nan 8.380 nan 0.000 0.465 259 G N 0.285 109.176 108.800 0.152 0.000 2.582 259 G HA2 -0.105 3.857 3.960 0.003 0.000 0.222 259 G HA3 -0.105 3.857 3.960 0.003 0.000 0.222 259 G C -0.492 174.332 174.900 -0.127 0.000 1.311 259 G CA -0.244 44.883 45.100 0.045 0.000 0.915 259 G HN 0.647 nan 8.290 nan 0.000 0.528 260 I N -3.618 116.805 120.570 -0.245 0.000 3.540 260 I HA 0.825 4.997 4.170 0.003 0.000 0.288 260 I C 0.701 176.714 176.117 -0.174 0.000 1.169 260 I CA -0.775 60.313 61.300 -0.353 0.000 1.038 260 I CB 1.175 38.822 38.000 -0.589 0.000 1.338 260 I HN 0.607 nan 8.210 nan 0.000 0.507 261 T N 3.379 117.848 114.554 -0.141 0.000 2.778 261 T HA 0.151 4.502 4.350 0.003 0.000 0.282 261 T C -2.380 172.273 174.700 -0.079 0.000 0.983 261 T CA -0.120 61.936 62.100 -0.073 0.000 1.193 261 T CB -0.641 68.222 68.868 -0.009 0.000 0.938 261 T HN 0.399 nan 8.240 nan 0.000 0.523 262 P HA 0.177 nan 4.420 nan 0.000 0.280 262 P C 0.939 178.195 177.300 -0.074 0.000 1.244 262 P CA -0.690 62.364 63.100 -0.077 0.000 0.784 262 P CB 0.667 32.333 31.700 -0.057 0.000 0.913 263 L N 4.499 125.682 121.223 -0.067 0.000 1.997 263 L HA -0.180 4.162 4.340 0.003 0.000 0.216 263 L C 2.222 179.058 176.870 -0.058 0.000 1.074 263 L CA 2.861 57.666 54.840 -0.059 0.000 0.763 263 L CB -1.630 40.369 42.059 -0.099 0.000 0.890 263 L HN 0.534 nan 8.230 nan 0.000 0.434 264 G N -1.547 107.210 108.800 -0.072 0.000 2.421 264 G HA2 -0.221 3.741 3.960 0.003 0.000 0.216 264 G HA3 -0.221 3.741 3.960 0.003 0.000 0.216 264 G C 1.599 176.455 174.900 -0.072 0.000 1.171 264 G CA 0.953 46.024 45.100 -0.048 0.000 0.775 264 G HN 0.689 nan 8.290 nan 0.000 0.543 265 A N 0.528 123.258 122.820 -0.149 0.000 1.883 265 A HA 0.003 4.325 4.320 0.003 0.000 0.217 265 A C 2.387 179.815 177.584 -0.261 0.000 1.186 265 A CA 1.800 53.590 52.037 -0.412 0.000 0.624 265 A CB -0.597 17.993 19.000 -0.683 0.000 0.822 265 A HN 0.455 nan 8.150 nan 0.000 0.444 266 L N -0.130 121.010 121.223 -0.138 0.000 1.990 266 L HA -0.180 4.162 4.340 0.003 0.000 0.213 266 L C 2.372 179.273 176.870 0.052 0.000 1.072 266 L CA 1.991 56.810 54.840 -0.034 0.000 0.755 266 L CB -0.529 41.542 42.059 0.020 0.000 0.889 266 L HN 0.427 nan 8.230 nan 0.000 0.432 267 L N -0.767 120.493 121.223 0.062 0.000 2.079 267 L HA -0.217 4.125 4.340 0.003 0.000 0.210 267 L C 2.668 179.672 176.870 0.223 0.000 1.081 267 L CA 1.145 56.069 54.840 0.140 0.000 0.752 267 L CB -0.978 41.144 42.059 0.106 0.000 0.896 267 L HN 0.424 nan 8.230 nan 0.000 0.433 268 A N 0.238 123.129 122.820 0.118 0.000 1.883 268 A HA -0.271 4.051 4.320 0.003 0.000 0.217 268 A C 2.363 180.055 177.584 0.180 0.000 1.186 268 A CA 1.984 54.092 52.037 0.117 0.000 0.624 268 A CB -0.503 18.466 19.000 -0.051 0.000 0.822 268 A HN 0.291 nan 8.150 nan 0.000 0.444 269 R N -0.675 119.867 120.500 0.069 0.000 2.073 269 R HA -0.080 4.261 4.340 0.003 0.000 0.234 269 R C 1.979 178.388 176.300 0.183 0.000 1.134 269 R CA 2.173 58.300 56.100 0.045 0.000 0.952 269 R CB -0.493 29.767 30.300 -0.066 0.000 0.850 269 R HN 0.446 nan 8.270 nan 0.000 0.433 270 M N -0.770 118.995 119.600 0.276 0.000 2.254 270 M HA -0.072 4.410 4.480 0.003 0.000 0.265 270 M C 1.956 178.501 176.300 0.408 0.000 1.066 270 M CA 1.116 56.649 55.300 0.388 0.000 1.123 270 M CB -1.089 31.819 32.600 0.513 0.000 1.388 270 M HN 0.205 nan 8.290 nan 0.000 0.425 271 Y N 1.313 121.769 120.300 0.261 0.000 2.097 271 Y HA -0.230 4.323 4.550 0.004 0.000 0.282 271 Y C 2.256 178.280 175.900 0.207 0.000 1.152 271 Y CA 1.841 60.086 58.100 0.241 0.000 1.136 271 Y CB -0.304 38.332 38.460 0.293 0.000 0.975 271 Y HN -0.071 nan 8.280 nan 0.000 0.498 272 V N -0.151 120.006 119.914 0.405 0.000 2.332 272 V HA -0.344 3.778 4.120 0.003 0.000 0.248 272 V C 2.302 178.461 176.094 0.109 0.000 1.055 272 V CA 2.454 64.889 62.300 0.224 0.000 1.038 272 V CB -1.107 30.856 31.823 0.233 0.000 0.651 272 V HN 0.528 nan 8.190 nan 0.000 0.450 273 T N -1.090 113.560 114.554 0.161 0.000 2.746 273 T HA -0.137 4.215 4.350 0.003 0.000 0.267 273 T C 0.925 175.694 174.700 0.115 0.000 1.039 273 T CA 1.775 63.972 62.100 0.162 0.000 1.142 273 T CB -0.125 68.908 68.868 0.276 0.000 0.866 273 T HN 0.483 nan 8.240 nan 0.000 0.444 274 D N -0.627 119.849 120.400 0.126 0.000 2.337 274 D HA 0.392 5.034 4.640 0.003 0.000 0.238 274 D C 0.953 177.282 176.300 0.049 0.000 1.331 274 D CA -0.148 53.907 54.000 0.092 0.000 0.967 274 D CB 0.341 41.227 40.800 0.144 0.000 1.382 274 D HN 0.051 nan 8.370 nan 0.000 0.549 275 R N 1.976 122.385 120.500 -0.152 0.000 2.097 275 R HA -0.203 4.138 4.340 0.003 0.000 0.236 275 R C 2.122 178.400 176.300 -0.036 0.000 1.135 275 R CA 2.929 58.831 56.100 -0.330 0.000 0.934 275 R CB -1.789 28.228 30.300 -0.472 0.000 0.846 275 R HN 0.566 nan 8.270 nan 0.000 0.431 276 E N -0.250 119.972 120.200 0.036 0.000 2.070 276 E HA -0.245 4.107 4.350 0.003 0.000 0.197 276 E C 1.948 178.671 176.600 0.205 0.000 1.004 276 E CA 1.592 58.072 56.400 0.133 0.000 0.805 276 E CB -1.048 28.663 29.700 0.019 0.000 0.744 276 E HN 0.864 nan 8.360 nan 0.000 0.451 277 Y N 1.205 121.526 120.300 0.035 0.000 2.070 277 Y HA -0.196 4.356 4.550 0.003 0.000 0.280 277 Y C 2.281 178.236 175.900 0.093 0.000 1.148 277 Y CA 2.167 60.289 58.100 0.037 0.000 1.125 277 Y CB -0.244 38.241 38.460 0.043 0.000 0.975 277 Y HN 0.219 nan 8.280 nan 0.000 0.492 278 I N 0.282 120.886 120.570 0.057 0.000 2.163 278 I HA -0.273 3.899 4.170 0.003 0.000 0.240 278 I C 2.546 178.701 176.117 0.065 0.000 1.081 278 I CA 2.115 63.457 61.300 0.069 0.000 1.353 278 I CB -1.987 36.188 38.000 0.291 0.000 1.054 278 I HN 0.427 nan 8.210 nan 0.000 0.407 279 T N -1.236 113.365 114.554 0.079 0.000 2.737 279 T HA -0.261 4.091 4.350 0.003 0.000 0.269 279 T C 1.765 176.355 174.700 -0.183 0.000 1.040 279 T CA 1.866 63.941 62.100 -0.042 0.000 1.142 279 T CB -0.765 68.066 68.868 -0.062 0.000 0.861 279 T HN 0.376 nan 8.240 nan 0.000 0.456 280 H N 0.283 119.272 119.070 -0.135 0.000 2.497 280 H HA 0.369 4.927 4.556 0.003 0.000 0.282 280 H C 2.304 177.462 175.328 -0.283 0.000 1.003 280 H CA 0.921 56.866 56.048 -0.171 0.000 1.307 280 H CB 0.083 29.769 29.762 -0.126 0.000 1.437 280 H HN 0.383 nan 8.280 nan 0.000 0.544 281 K N -0.322 119.881 120.400 -0.329 0.000 2.186 281 K HA -0.000 4.322 4.320 0.003 0.000 0.202 281 K C -0.558 175.528 176.600 -0.857 0.000 1.052 281 K CA 0.614 56.499 56.287 -0.669 0.000 0.965 281 K CB 0.398 32.264 32.500 -1.057 0.000 0.746 281 K HN 0.124 nan 8.250 nan 0.000 0.457 282 Y N 0.630 120.702 120.300 -0.380 0.000 2.468 282 Y HA 0.309 4.861 4.550 0.003 0.000 0.342 282 Y C -0.491 175.064 175.900 -0.576 0.000 1.021 282 Y CA -1.097 56.646 58.100 -0.595 0.000 1.079 282 Y CB 1.689 39.779 38.460 -0.617 0.000 1.226 282 Y HN -0.305 nan 8.280 nan 0.000 0.460 283 K N 3.716 123.762 120.400 -0.591 0.000 2.187 283 K HA 0.200 4.522 4.320 0.003 0.000 0.242 283 K C 0.650 177.161 176.600 -0.148 0.000 1.179 283 K CA 0.063 56.172 56.287 -0.296 0.000 1.097 283 K CB -0.063 32.353 32.500 -0.139 0.000 1.634 283 K HN 0.725 nan 8.250 nan 0.000 0.335 284 L N 1.272 122.444 121.223 -0.085 0.000 2.081 284 L HA -0.274 4.068 4.340 0.003 0.000 0.212 284 L C 1.835 178.845 176.870 0.234 0.000 1.080 284 L CA 1.211 56.129 54.840 0.131 0.000 0.754 284 L CB -0.549 41.474 42.059 -0.060 0.000 0.893 284 L HN 0.612 nan 8.230 nan 0.000 0.433 285 N N -0.178 118.590 118.700 0.114 0.000 2.609 285 N HA -0.193 4.549 4.740 0.003 0.000 0.190 285 N C 1.332 176.941 175.510 0.164 0.000 1.157 285 N CA 0.824 53.955 53.050 0.135 0.000 0.918 285 N CB -0.202 38.324 38.487 0.064 0.000 0.978 285 N HN 0.470 nan 8.380 nan 0.000 0.448 286 Q N -0.813 119.135 119.800 0.248 0.000 2.247 286 Q HA 0.234 4.576 4.340 0.003 0.000 0.211 286 Q C 1.249 177.359 176.000 0.185 0.000 0.861 286 Q CA -0.375 55.568 55.803 0.233 0.000 0.949 286 Q CB 0.184 29.087 28.738 0.275 0.000 1.115 286 Q HN 0.185 nan 8.270 nan 0.000 0.507 287 L N 1.170 122.537 121.223 0.241 0.000 1.990 287 L HA -0.245 4.097 4.340 0.003 0.000 0.213 287 L C 2.255 179.108 176.870 -0.027 0.000 1.072 287 L CA 1.995 56.856 54.840 0.036 0.000 0.755 287 L CB -0.383 41.770 42.059 0.157 0.000 0.889 287 L HN 0.137 nan 8.230 nan 0.000 0.432 288 R N -0.596 119.924 120.500 0.033 0.000 2.080 288 R HA -0.219 4.123 4.340 0.003 0.000 0.236 288 R C 2.244 178.546 176.300 0.003 0.000 1.137 288 R CA 2.154 58.263 56.100 0.014 0.000 0.943 288 R CB -0.435 29.894 30.300 0.049 0.000 0.846 288 R HN 0.581 nan 8.270 nan 0.000 0.431 289 E N 0.865 121.074 120.200 0.015 0.000 2.110 289 E HA -0.184 4.168 4.350 0.003 0.000 0.193 289 E C 1.800 178.373 176.600 -0.046 0.000 0.988 289 E CA 1.379 57.777 56.400 -0.004 0.000 0.804 289 E CB -0.760 28.919 29.700 -0.035 0.000 0.745 289 E HN 0.314 nan 8.360 nan 0.000 0.458 290 L N 0.947 122.119 121.223 -0.084 0.000 1.994 290 L HA -0.110 4.232 4.340 0.003 0.000 0.208 290 L C 2.427 179.219 176.870 -0.131 0.000 1.071 290 L CA 2.545 57.297 54.840 -0.147 0.000 0.745 290 L CB -0.407 41.478 42.059 -0.291 0.000 0.892 290 L HN 0.473 nan 8.230 nan 0.000 0.431 291 E N -0.745 119.382 120.200 -0.121 0.000 2.085 291 E HA -0.231 4.121 4.350 0.003 0.000 0.194 291 E C 1.867 178.433 176.600 -0.057 0.000 0.994 291 E CA 1.312 57.654 56.400 -0.096 0.000 0.801 291 E CB -0.184 29.462 29.700 -0.091 0.000 0.743 291 E HN 0.526 nan 8.360 nan 0.000 0.453 292 N N 0.878 119.560 118.700 -0.031 0.000 2.166 292 N HA -0.149 4.592 4.740 0.003 0.000 0.186 292 N C 1.848 177.360 175.510 0.003 0.000 1.019 292 N CA 0.582 53.631 53.050 -0.001 0.000 0.856 292 N CB -0.350 38.155 38.487 0.030 0.000 0.993 292 N HN 0.096 nan 8.380 nan 0.000 0.426 293 L N 0.909 122.123 121.223 -0.016 0.000 2.012 293 L HA -0.112 4.230 4.340 0.003 0.000 0.210 293 L C 1.982 178.849 176.870 -0.004 0.000 1.073 293 L CA 1.464 56.293 54.840 -0.018 0.000 0.748 293 L CB -0.648 41.379 42.059 -0.054 0.000 0.891 293 L HN -0.080 nan 8.230 nan 0.000 0.431 294 V N -0.037 119.862 119.914 -0.025 0.000 2.358 294 V HA -0.222 3.900 4.120 0.003 0.000 0.246 294 V C 2.807 178.932 176.094 0.053 0.000 1.047 294 V CA 1.461 63.770 62.300 0.016 0.000 1.035 294 V CB -1.264 30.540 31.823 -0.032 0.000 0.658 294 V HN 0.618 nan 8.190 nan 0.000 0.452 295 A N -0.105 122.720 122.820 0.009 0.000 1.948 295 A HA -0.345 3.976 4.320 0.003 0.000 0.220 295 A C 1.990 179.612 177.584 0.063 0.000 1.177 295 A CA 2.503 54.552 52.037 0.020 0.000 0.636 295 A CB -0.729 18.273 19.000 0.002 0.000 0.815 295 A HN 0.591 nan 8.150 nan 0.000 0.449 296 D N -0.834 119.604 120.400 0.064 0.000 2.117 296 D HA 0.059 4.701 4.640 0.003 0.000 0.198 296 D C 2.170 178.539 176.300 0.116 0.000 0.982 296 D CA 1.379 55.425 54.000 0.076 0.000 0.828 296 D CB -0.135 40.701 40.800 0.059 0.000 0.967 296 D HN 0.382 nan 8.370 nan 0.000 0.464 297 A N -0.052 122.864 122.820 0.159 0.000 1.898 297 A HA -0.079 4.243 4.320 0.003 0.000 0.216 297 A C 2.164 179.897 177.584 0.248 0.000 1.181 297 A CA 1.690 53.875 52.037 0.246 0.000 0.620 297 A CB -0.622 18.615 19.000 0.395 0.000 0.819 297 A HN 0.289 nan 8.150 nan 0.000 0.442 298 V N -3.204 116.853 119.914 0.239 0.000 3.649 298 V HA 0.237 4.358 4.120 0.003 0.000 0.275 298 V C 0.158 176.405 176.094 0.256 0.000 1.281 298 V CA 0.633 63.088 62.300 0.258 0.000 1.143 298 V CB -1.195 30.813 31.823 0.309 0.000 0.892 298 V HN 0.567 nan 8.190 nan 0.000 0.441 299 E N 0.030 120.335 120.200 0.175 0.000 2.271 299 E HA -0.166 4.186 4.350 0.003 0.000 0.223 299 E C -0.057 176.627 176.600 0.141 0.000 1.223 299 E CA 0.648 57.130 56.400 0.136 0.000 0.704 299 E CB -1.554 28.219 29.700 0.122 0.000 1.194 299 E HN 1.020 nan 8.360 nan 0.000 0.375 300 V N -2.873 117.117 119.914 0.126 0.000 3.126 300 V HA 0.570 4.691 4.120 0.003 0.000 0.314 300 V C -0.034 176.097 176.094 0.060 0.000 1.138 300 V CA -1.059 61.306 62.300 0.109 0.000 1.034 300 V CB 2.183 34.079 31.823 0.122 0.000 1.075 300 V HN 0.158 nan 8.190 nan 0.000 0.442 301 Q N 1.569 121.399 119.800 0.050 0.000 2.245 301 Q HA 0.521 4.862 4.340 0.003 0.000 0.256 301 Q C -0.701 175.302 176.000 0.004 0.000 0.942 301 Q CA -1.040 54.782 55.803 0.031 0.000 0.896 301 Q CB 2.164 30.926 28.738 0.040 0.000 1.272 301 Q HN 0.663 nan 8.270 nan 0.000 0.442 302 I N 3.989 124.551 120.570 -0.013 0.000 2.872 302 I HA -0.035 4.137 4.170 0.003 0.000 0.287 302 I C -1.964 174.118 176.117 -0.058 0.000 1.197 302 I CA -1.197 60.073 61.300 -0.050 0.000 1.390 302 I CB -0.977 36.992 38.000 -0.052 0.000 1.400 302 I HN 0.266 nan 8.210 nan 0.000 0.544 303 P HA -0.084 nan 4.420 nan 0.000 0.264 303 P C 0.893 178.055 177.300 -0.231 0.000 1.179 303 P CA 0.087 63.084 63.100 -0.171 0.000 0.763 303 P CB 0.257 31.787 31.700 -0.284 0.000 0.806 304 F N 2.201 122.085 119.950 -0.110 0.000 2.216 304 F HA -0.158 4.370 4.527 0.003 0.000 0.300 304 F C 1.141 176.844 175.800 -0.163 0.000 1.085 304 F CA 1.285 59.215 58.000 -0.116 0.000 1.326 304 F CB -1.229 37.718 39.000 -0.088 0.000 1.027 304 F HN 0.184 nan 8.300 nan 0.000 0.497 305 N N -0.056 118.004 118.700 -1.066 0.000 2.235 305 N HA 0.040 4.781 4.740 0.003 0.000 0.209 305 N C -0.498 174.595 175.510 -0.696 0.000 1.122 305 N CA -0.379 52.205 53.050 -0.778 0.000 0.845 305 N CB -1.085 36.829 38.487 -0.955 0.000 1.004 305 N HN 0.305 nan 8.380 nan 0.000 0.499 306 N N 0.777 119.132 118.700 -0.575 0.000 2.353 306 N HA -0.092 4.649 4.740 0.003 0.000 0.248 306 N C -0.828 174.378 175.510 -0.506 0.000 1.240 306 N CA -0.040 52.701 53.050 -0.514 0.000 0.862 306 N CB 0.216 38.522 38.487 -0.301 0.000 1.086 306 N HN 0.126 nan 8.380 nan 0.000 0.453 307 Y N 4.353 124.488 120.300 -0.274 0.000 2.597 307 Y HA 0.075 4.627 4.550 0.004 0.000 0.336 307 Y C 1.887 177.555 175.900 -0.387 0.000 1.216 307 Y CA 0.195 58.115 58.100 -0.301 0.000 1.463 307 Y CB 0.100 38.426 38.460 -0.224 0.000 1.303 307 Y HN 0.521 nan 8.280 nan 0.000 0.576 308 I N -0.954 119.372 120.570 -0.406 0.000 4.445 308 I HA -0.556 3.616 4.170 0.003 0.000 0.066 308 I C 1.744 177.470 176.117 -0.650 0.000 0.599 308 I CA 2.238 63.135 61.300 -0.672 0.000 0.973 308 I CB -1.346 36.290 38.000 -0.607 0.000 0.875 308 I HN 0.795 nan 8.210 nan 0.000 0.171 309 T N -0.858 113.470 114.554 -0.376 0.000 3.022 309 T HA 0.382 4.733 4.350 0.003 0.000 0.250 309 T C 0.924 175.482 174.700 -0.237 0.000 1.060 309 T CA 0.432 62.382 62.100 -0.251 0.000 1.013 309 T CB -0.155 68.629 68.868 -0.139 0.000 0.982 309 T HN 0.648 nan 8.240 nan 0.000 0.508 310 G N 1.498 110.124 108.800 -0.289 0.000 2.483 310 G HA2 0.384 4.346 3.960 0.003 0.000 0.248 310 G HA3 0.384 4.346 3.960 0.003 0.000 0.248 310 G C 1.033 175.811 174.900 -0.202 0.000 1.248 310 G CA -0.613 44.346 45.100 -0.235 0.000 0.838 310 G HN 0.040 nan 8.290 nan 0.000 0.566 311 M N 1.206 120.748 119.600 -0.096 0.000 2.153 311 M HA -0.222 4.260 4.480 0.003 0.000 0.253 311 M C 2.412 178.671 176.300 -0.068 0.000 1.081 311 M CA 1.948 57.215 55.300 -0.054 0.000 1.076 311 M CB -1.112 31.496 32.600 0.013 0.000 1.350 311 M HN 0.768 nan 8.290 nan 0.000 0.401 312 C N -2.026 117.236 119.300 -0.062 0.000 2.906 312 C HA 0.558 5.020 4.460 0.003 0.000 0.274 312 C C 2.540 177.448 174.990 -0.136 0.000 1.257 312 C CA -0.101 58.893 59.018 -0.040 0.000 1.695 312 C CB -1.123 26.663 27.740 0.076 0.000 1.958 312 C HN 0.473 nan 8.230 nan 0.000 0.619 313 A N 1.151 123.778 122.820 -0.322 0.000 1.908 313 A HA 0.037 4.359 4.320 0.003 0.000 0.218 313 A C 0.816 178.122 177.584 -0.463 0.000 1.181 313 A CA 1.338 53.066 52.037 -0.514 0.000 0.627 313 A CB -0.711 17.770 19.000 -0.865 0.000 0.818 313 A HN 0.627 nan 8.150 nan 0.000 0.445 314 F N 1.106 120.932 119.950 -0.207 0.000 2.732 314 F HA 0.324 4.852 4.527 0.003 0.000 0.312 314 F C 0.531 176.260 175.800 -0.119 0.000 1.240 314 F CA -0.683 57.084 58.000 -0.388 0.000 1.211 314 F CB -0.227 38.299 39.000 -0.789 0.000 1.331 314 F HN 0.067 nan 8.300 nan 0.000 0.537 315 T N -2.693 111.944 114.554 0.138 0.000 2.863 315 T HA 0.558 4.910 4.350 0.003 0.000 0.285 315 T C -0.764 173.955 174.700 0.031 0.000 1.009 315 T CA -0.719 61.440 62.100 0.099 0.000 0.989 315 T CB 2.090 71.001 68.868 0.072 0.000 1.004 315 T HN 0.141 nan 8.240 nan 0.000 0.455 316 H N 0.968 120.143 119.070 0.176 0.000 2.495 316 H HA 0.561 5.118 4.556 0.003 0.000 0.348 316 H C -0.225 175.095 175.328 -0.013 0.000 1.113 316 H CA -0.912 55.137 56.048 0.002 0.000 1.195 316 H CB 2.000 31.621 29.762 -0.236 0.000 1.521 316 H HN 0.546 nan 8.280 nan 0.000 0.509 317 K N 1.226 121.695 120.400 0.115 0.000 2.350 317 K HA 0.489 4.811 4.320 0.003 0.000 0.279 317 K C -0.629 175.985 176.600 0.024 0.000 1.027 317 K CA -0.334 55.989 56.287 0.059 0.000 0.969 317 K CB 0.515 33.039 32.500 0.040 0.000 0.954 317 K HN 0.743 nan 8.250 nan 0.000 0.474 318 A N 2.583 125.422 122.820 0.033 0.000 2.337 318 A HA 0.840 5.162 4.320 0.003 0.000 0.329 318 A C 0.056 177.653 177.584 0.022 0.000 1.146 318 A CA 0.140 52.191 52.037 0.024 0.000 0.800 318 A CB 0.978 20.019 19.000 0.068 0.000 1.220 318 A HN 0.925 nan 8.150 nan 0.000 0.472 319 G N -1.444 107.363 108.800 0.012 0.000 2.318 319 G HA2 0.455 4.417 3.960 0.003 0.000 0.367 319 G HA3 0.455 4.417 3.960 0.003 0.000 0.367 319 G C 0.142 175.045 174.900 0.005 0.000 1.260 319 G CA -0.311 44.795 45.100 0.011 0.000 1.055 319 G HN 2.213 nan 8.290 nan 0.000 0.484 331 T N -0.421 113.997 114.554 -0.227 0.000 2.852 331 T HA 0.366 4.718 4.350 0.003 0.000 0.256 331 T C 0.734 175.355 174.700 -0.131 0.000 1.038 331 T CA 1.052 62.987 62.100 -0.275 0.000 1.141 331 T CB -0.340 68.171 68.868 -0.594 0.000 0.869 331 T HN 0.292 nan 8.240 nan 0.000 0.439 332 Y N 2.243 122.486 120.300 -0.096 0.000 2.832 332 Y HA 0.511 5.063 4.550 0.003 0.000 0.372 332 Y C -0.173 175.696 175.900 -0.052 0.000 1.238 332 Y CA -1.513 56.547 58.100 -0.067 0.000 1.713 332 Y CB -0.390 38.009 38.460 -0.102 0.000 1.809 332 Y HN 0.399 nan 8.280 nan 0.000 0.472 333 E N 0.803 121.078 120.200 0.125 0.000 3.352 333 E HA 0.136 4.488 4.350 0.003 0.000 0.254 333 E C 0.539 177.290 176.600 0.252 0.000 1.229 333 E CA -0.023 56.447 56.400 0.115 0.000 0.949 333 E CB 0.478 30.123 29.700 -0.092 0.000 1.373 333 E HN 0.334 nan 8.360 nan 0.000 0.392 334 I N 1.008 121.742 120.570 0.274 0.000 2.567 334 I HA -0.129 4.043 4.170 0.003 0.000 0.257 334 I C 0.152 176.518 176.117 0.414 0.000 1.184 334 I CA 1.315 62.788 61.300 0.287 0.000 1.451 334 I CB 0.288 38.426 38.000 0.230 0.000 1.089 334 I HN 0.318 nan 8.210 nan 0.000 0.441 335 L N 1.531 123.019 121.223 0.442 0.000 2.296 335 L HA 0.339 4.681 4.340 0.003 0.000 0.286 335 L C -0.123 176.946 176.870 0.332 0.000 1.023 335 L CA -0.823 54.281 54.840 0.440 0.000 0.812 335 L CB 0.804 43.077 42.059 0.356 0.000 1.223 335 L HN -0.203 nan 8.230 nan 0.000 0.421 336 K N 4.614 125.220 120.400 0.343 0.000 2.262 336 K HA 0.258 4.579 4.320 0.003 0.000 0.282 336 K C -1.689 174.902 176.600 -0.015 0.000 1.066 336 K CA -2.246 54.143 56.287 0.170 0.000 0.901 336 K CB 1.414 34.041 32.500 0.212 0.000 1.089 336 K HN 0.220 nan 8.250 nan 0.000 0.476 337 P HA -0.143 nan 4.420 nan 0.000 0.219 337 P C 0.396 177.636 177.300 -0.100 0.000 1.146 337 P CA 1.183 63.993 63.100 -0.483 0.000 0.808 337 P CB 0.550 31.875 31.700 -0.624 0.000 0.779 338 E N -0.055 120.112 120.200 -0.055 0.000 2.150 338 E HA -0.133 4.219 4.350 0.003 0.000 0.193 338 E C 1.701 178.272 176.600 -0.048 0.000 0.985 338 E CA 0.950 57.334 56.400 -0.027 0.000 0.814 338 E CB -0.799 28.892 29.700 -0.015 0.000 0.752 338 E HN 0.240 nan 8.360 nan 0.000 0.466 339 D N -0.519 119.820 120.400 -0.102 0.000 2.263 339 D HA -0.114 4.527 4.640 0.003 0.000 0.208 339 D C 0.236 176.225 176.300 -0.518 0.000 0.971 339 D CA 0.858 54.674 54.000 -0.307 0.000 0.867 339 D CB 0.039 40.631 40.800 -0.348 0.000 0.929 339 D HN 0.248 nan 8.370 nan 0.000 0.492 340 F N -0.933 119.000 119.950 -0.028 0.000 2.791 340 F HA 0.355 4.883 4.527 0.003 0.000 0.308 340 F C 1.693 177.512 175.800 0.032 0.000 1.138 340 F CA -0.278 57.731 58.000 0.015 0.000 1.294 340 F CB 0.742 39.769 39.000 0.046 0.000 0.975 340 F HN -0.082 nan 8.300 nan 0.000 0.512 341 G N 0.335 109.205 108.800 0.117 0.000 2.184 341 G HA2 -0.338 3.623 3.960 0.003 0.000 0.264 341 G HA3 -0.338 3.623 3.960 0.003 0.000 0.264 341 G C 0.323 175.272 174.900 0.081 0.000 0.975 341 G CA 0.250 45.403 45.100 0.088 0.000 0.642 341 G HN 0.322 nan 8.290 nan 0.000 0.536 342 M N 0.154 119.807 119.600 0.088 0.000 2.513 342 M HA 0.537 5.018 4.480 0.003 0.000 0.291 342 M C 1.826 178.121 176.300 -0.009 0.000 1.190 342 M CA 0.273 55.600 55.300 0.046 0.000 0.960 342 M CB 1.545 34.189 32.600 0.074 0.000 1.517 342 M HN 0.326 nan 8.290 nan 0.000 0.499 343 S N -0.668 115.020 115.700 -0.020 0.000 2.514 343 S HA 0.293 4.765 4.470 0.003 0.000 0.223 343 S C 0.253 174.829 174.600 -0.040 0.000 1.046 343 S CA -0.437 57.748 58.200 -0.025 0.000 0.914 343 S CB 0.243 63.436 63.200 -0.011 0.000 0.807 343 S HN 0.781 nan 8.310 nan 0.000 0.497 344 R N -1.384 119.075 120.500 -0.067 0.000 2.774 344 R HA 0.396 4.738 4.340 0.003 0.000 0.279 344 R C -1.993 174.265 176.300 -0.070 0.000 1.022 344 R CA -0.986 55.092 56.100 -0.036 0.000 0.855 344 R CB 0.010 30.312 30.300 0.003 0.000 1.279 344 R HN 0.076 nan 8.270 nan 0.000 0.485 345 Y N 0.603 120.896 120.300 -0.011 0.000 2.377 345 Y HA 0.257 4.809 4.550 0.003 0.000 0.330 345 Y C 0.572 176.531 175.900 0.098 0.000 1.108 345 Y CA -0.080 58.041 58.100 0.035 0.000 1.308 345 Y CB 1.373 39.815 38.460 -0.029 0.000 1.216 345 Y HN 0.232 nan 8.280 nan 0.000 0.518 346 V N 4.726 124.771 119.914 0.218 0.000 2.583 346 V HA 0.057 4.178 4.120 0.003 0.000 0.287 346 V C -0.399 175.934 176.094 0.397 0.000 1.051 346 V CA -0.618 61.794 62.300 0.188 0.000 1.010 346 V CB 0.254 32.131 31.823 0.090 0.000 0.988 346 V HN 0.583 nan 8.190 nan 0.000 0.478 347 H N 3.197 122.326 119.070 0.097 0.000 2.641 347 H HA 0.444 5.001 4.556 0.003 0.000 0.295 347 H C -0.312 175.058 175.328 0.070 0.000 1.070 347 H CA -0.663 55.453 56.048 0.113 0.000 1.257 347 H CB 1.084 30.912 29.762 0.109 0.000 1.393 347 H HN 0.340 nan 8.280 nan 0.000 0.464 348 V N 2.788 122.801 119.914 0.165 0.000 2.383 348 V HA 0.382 4.504 4.120 0.003 0.000 0.275 348 V C 1.218 177.354 176.094 0.068 0.000 1.036 348 V CA 0.061 62.417 62.300 0.092 0.000 0.889 348 V CB 1.538 33.399 31.823 0.062 0.000 0.985 348 V HN 1.011 nan 8.190 nan 0.000 0.459 349 G N 2.976 111.807 108.800 0.053 0.000 3.274 349 G HA2 0.386 4.347 3.960 0.003 0.000 0.250 349 G HA3 0.386 4.347 3.960 0.003 0.000 0.250 349 G C 0.179 175.092 174.900 0.021 0.000 1.024 349 G CA 0.221 45.343 45.100 0.037 0.000 0.840 349 G HN 0.661 nan 8.290 nan 0.000 0.522 350 S N -0.841 114.869 115.700 0.016 0.000 2.570 350 S HA 0.499 4.971 4.470 0.003 0.000 0.270 350 S C -0.912 173.687 174.600 -0.002 0.000 1.149 350 S CA -0.908 57.295 58.200 0.006 0.000 0.837 350 S CB 2.254 65.457 63.200 0.005 0.000 1.124 350 S HN 0.218 nan 8.310 nan 0.000 0.465 351 R N 1.631 122.127 120.500 -0.007 0.000 2.325 351 R HA 0.353 4.695 4.340 0.003 0.000 0.323 351 R C -0.933 175.359 176.300 -0.014 0.000 1.177 351 R CA -0.407 55.685 56.100 -0.014 0.000 1.018 351 R CB -0.685 29.605 30.300 -0.016 0.000 1.070 351 R HN 0.551 nan 8.270 nan 0.000 0.495 352 L N 3.582 124.793 121.223 -0.021 0.000 2.485 352 L HA 0.154 4.496 4.340 0.003 0.000 0.275 352 L C 0.737 177.593 176.870 -0.024 0.000 1.207 352 L CA 0.485 55.308 54.840 -0.029 0.000 0.855 352 L CB 0.793 42.822 42.059 -0.049 0.000 1.114 352 L HN 0.680 nan 8.230 nan 0.000 0.485 353 T N -0.576 113.969 114.554 -0.015 0.000 2.906 353 T HA 0.745 5.097 4.350 0.003 0.000 0.295 353 T C 0.413 175.123 174.700 0.016 0.000 1.061 353 T CA -0.248 61.852 62.100 -0.000 0.000 1.000 353 T CB 1.741 70.615 68.868 0.009 0.000 1.103 353 T HN 1.069 nan 8.240 nan 0.000 0.486 354 G N 1.215 110.035 108.800 0.033 0.000 2.634 354 G HA2 -0.354 3.608 3.960 0.003 0.000 0.309 354 G HA3 -0.354 3.608 3.960 0.003 0.000 0.309 354 G C 0.523 175.487 174.900 0.107 0.000 1.265 354 G CA 0.926 46.073 45.100 0.079 0.000 0.998 354 G HN 1.104 nan 8.290 nan 0.000 0.551 355 W N 2.629 123.921 121.300 -0.014 0.000 2.363 355 W HA -0.045 4.616 4.660 0.001 0.000 0.296 355 W C 2.753 179.260 176.519 -0.020 0.000 1.212 355 W CA 1.951 59.283 57.345 -0.021 0.000 1.260 355 W CB -0.421 29.025 29.460 -0.023 0.000 1.131 355 W HN 0.510 nan 8.180 nan 0.000 0.530 356 N N 0.484 119.116 118.700 -0.115 0.000 2.069 356 N HA -0.273 4.468 4.740 0.003 0.000 0.196 356 N C 1.713 177.050 175.510 -0.288 0.000 1.024 356 N CA 2.535 55.451 53.050 -0.223 0.000 0.869 356 N CB -1.193 37.249 38.487 -0.075 0.000 1.035 356 N HN 0.274 nan 8.380 nan 0.000 0.434 357 A N 1.629 124.334 122.820 -0.192 0.000 1.929 357 A HA -0.023 4.299 4.320 0.003 0.000 0.216 357 A C 2.289 179.746 177.584 -0.212 0.000 1.176 357 A CA 0.650 52.593 52.037 -0.157 0.000 0.628 357 A CB -0.286 18.666 19.000 -0.081 0.000 0.816 357 A HN 0.135 nan 8.150 nan 0.000 0.444 358 I N -0.018 120.386 120.570 -0.276 0.000 2.179 358 I HA -0.242 3.930 4.170 0.003 0.000 0.242 358 I C 2.417 178.267 176.117 -0.444 0.000 1.088 358 I CA 1.868 62.996 61.300 -0.287 0.000 1.357 358 I CB -1.177 36.702 38.000 -0.201 0.000 1.051 358 I HN 0.410 nan 8.210 nan 0.000 0.409 359 K N 0.872 120.759 120.400 -0.857 0.000 2.074 359 K HA -0.228 4.094 4.320 0.003 0.000 0.209 359 K C 2.474 178.830 176.600 -0.407 0.000 1.048 359 K CA 2.065 57.841 56.287 -0.852 0.000 0.926 359 K CB -0.028 31.719 32.500 -1.255 0.000 0.713 359 K HN 0.175 nan 8.250 nan 0.000 0.444 360 S N 0.309 115.815 115.700 -0.324 0.000 2.343 360 S HA -0.172 4.300 4.470 0.003 0.000 0.219 360 S C 2.055 176.578 174.600 -0.129 0.000 1.033 360 S CA 1.456 59.544 58.200 -0.186 0.000 1.014 360 S CB -0.284 62.830 63.200 -0.142 0.000 0.915 360 S HN 0.295 nan 8.310 nan 0.000 0.435 361 R N 1.522 121.949 120.500 -0.122 0.000 2.081 361 R HA 0.137 4.479 4.340 0.003 0.000 0.235 361 R C 2.247 178.509 176.300 -0.064 0.000 1.131 361 R CA 1.902 57.958 56.100 -0.074 0.000 0.960 361 R CB -1.320 28.942 30.300 -0.063 0.000 0.856 361 R HN 0.443 nan 8.270 nan 0.000 0.436 362 A N 0.247 123.010 122.820 -0.095 0.000 1.933 362 A HA -0.142 4.180 4.320 0.003 0.000 0.218 362 A C 2.003 179.558 177.584 -0.048 0.000 1.175 362 A CA 1.687 53.683 52.037 -0.069 0.000 0.628 362 A CB -0.415 18.528 19.000 -0.094 0.000 0.814 362 A HN 0.522 nan 8.150 nan 0.000 0.444 363 E N -0.957 119.201 120.200 -0.070 0.000 2.112 363 E HA -0.186 4.166 4.350 0.003 0.000 0.190 363 E C 2.246 178.830 176.600 -0.028 0.000 0.979 363 E CA 0.941 57.313 56.400 -0.046 0.000 0.814 363 E CB -0.145 29.516 29.700 -0.064 0.000 0.762 363 E HN 0.776 nan 8.360 nan 0.000 0.460 364 Q N 0.787 120.568 119.800 -0.031 0.000 2.096 364 Q HA -0.168 4.173 4.340 0.003 0.000 0.204 364 Q C 1.909 177.916 176.000 0.012 0.000 0.982 364 Q CA 1.129 56.926 55.803 -0.010 0.000 0.850 364 Q CB 0.017 28.752 28.738 -0.005 0.000 0.901 364 Q HN 0.295 nan 8.270 nan 0.000 0.422 365 L N 0.246 121.478 121.223 0.015 0.000 2.610 365 L HA 0.052 4.394 4.340 0.003 0.000 0.232 365 L C 0.006 176.903 176.870 0.045 0.000 1.149 365 L CA 0.170 55.033 54.840 0.039 0.000 0.872 365 L CB -0.312 41.772 42.059 0.042 0.000 0.992 365 L HN 0.370 nan 8.230 nan 0.000 0.447 366 N N 0.112 118.829 118.700 0.028 0.000 2.780 366 N HA -0.165 4.577 4.740 0.003 0.000 0.248 366 N C -0.762 174.774 175.510 0.044 0.000 1.102 366 N CA 0.126 53.196 53.050 0.033 0.000 0.697 366 N CB -1.106 37.404 38.487 0.039 0.000 1.028 366 N HN 0.216 nan 8.380 nan 0.000 0.554 367 L N 0.079 121.324 121.223 0.035 0.000 2.257 367 L HA 0.473 4.815 4.340 0.003 0.000 0.290 367 L C 1.227 178.113 176.870 0.026 0.000 1.044 367 L CA -0.713 54.152 54.840 0.041 0.000 0.810 367 L CB 0.544 42.621 42.059 0.029 0.000 1.193 367 L HN 0.346 nan 8.230 nan 0.000 0.425 368 H N 4.964 124.057 119.070 0.038 0.000 2.914 368 H HA 0.526 5.084 4.556 0.003 0.000 0.264 368 H C -0.142 175.206 175.328 0.033 0.000 1.433 368 H CA -0.656 55.413 56.048 0.035 0.000 1.342 368 H CB -0.115 29.669 29.762 0.037 0.000 1.582 368 H HN 0.572 nan 8.280 nan 0.000 0.525 369 L N 2.606 123.843 121.223 0.023 0.000 2.397 369 L HA 0.209 4.551 4.340 0.003 0.000 0.271 369 L C 0.792 177.673 176.870 0.019 0.000 1.148 369 L CA -0.447 54.393 54.840 0.000 0.000 0.825 369 L CB 1.299 43.348 42.059 -0.016 0.000 1.117 369 L HN 0.601 nan 8.230 nan 0.000 0.456 370 T N 0.436 114.993 114.554 0.005 0.000 2.898 370 T HA 0.060 4.411 4.350 0.003 0.000 0.301 370 T C 1.343 176.022 174.700 -0.035 0.000 1.049 370 T CA 0.222 62.321 62.100 -0.002 0.000 1.095 370 T CB 1.111 69.983 68.868 0.006 0.000 0.976 370 T HN 0.823 nan 8.240 nan 0.000 0.539 371 D N 1.441 121.813 120.400 -0.047 0.000 2.149 371 D HA -0.180 4.461 4.640 0.003 0.000 0.194 371 D C 2.251 178.480 176.300 -0.118 0.000 1.001 371 D CA 1.913 55.855 54.000 -0.097 0.000 0.849 371 D CB -0.597 40.157 40.800 -0.076 0.000 0.939 371 D HN 0.692 nan 8.370 nan 0.000 0.449 372 A N -0.419 122.358 122.820 -0.071 0.000 1.897 372 A HA -0.077 4.244 4.320 0.003 0.000 0.215 372 A C 2.266 179.818 177.584 -0.054 0.000 1.181 372 A CA 1.847 53.849 52.037 -0.059 0.000 0.620 372 A CB -0.366 18.619 19.000 -0.025 0.000 0.821 372 A HN 0.569 nan 8.150 nan 0.000 0.443 373 Q N -0.538 119.240 119.800 -0.036 0.000 2.079 373 Q HA -0.073 4.269 4.340 0.003 0.000 0.200 373 Q C 2.422 178.372 176.000 -0.084 0.000 0.974 373 Q CA 1.224 57.013 55.803 -0.023 0.000 0.840 373 Q CB -0.410 28.316 28.738 -0.020 0.000 0.898 373 Q HN 0.669 nan 8.270 nan 0.000 0.430 374 A N 1.668 124.414 122.820 -0.123 0.000 1.917 374 A HA -0.305 4.016 4.320 0.003 0.000 0.219 374 A C 2.325 179.728 177.584 -0.302 0.000 1.182 374 A CA 2.524 54.434 52.037 -0.211 0.000 0.633 374 A CB -1.015 17.687 19.000 -0.496 0.000 0.819 374 A HN 0.383 nan 8.150 nan 0.000 0.448 375 K N -1.276 118.973 120.400 -0.252 0.000 2.002 375 K HA -0.061 4.261 4.320 0.003 0.000 0.209 375 K C 2.229 178.777 176.600 -0.088 0.000 1.048 375 K CA 2.544 58.717 56.287 -0.190 0.000 0.930 375 K CB -1.778 30.634 32.500 -0.146 0.000 0.714 375 K HN 0.850 nan 8.250 nan 0.000 0.438 376 E N 1.018 121.194 120.200 -0.040 0.000 2.114 376 E HA -0.149 4.202 4.350 0.003 0.000 0.199 376 E C 2.186 178.811 176.600 0.041 0.000 1.008 376 E CA 1.663 58.073 56.400 0.017 0.000 0.810 376 E CB -0.758 28.978 29.700 0.060 0.000 0.739 376 E HN 0.555 nan 8.360 nan 0.000 0.456 377 L N 0.303 121.551 121.223 0.041 0.000 2.056 377 L HA -0.105 4.237 4.340 0.003 0.000 0.207 377 L C 2.977 179.904 176.870 0.095 0.000 1.078 377 L CA 1.888 56.776 54.840 0.081 0.000 0.749 377 L CB -0.277 41.827 42.059 0.076 0.000 0.901 377 L HN 0.359 nan 8.230 nan 0.000 0.433 378 T N -0.242 114.351 114.554 0.066 0.000 2.737 378 T HA -0.136 4.216 4.350 0.003 0.000 0.265 378 T C 2.091 176.819 174.700 0.048 0.000 1.038 378 T CA 1.578 63.727 62.100 0.083 0.000 1.144 378 T CB -0.583 68.276 68.868 -0.015 0.000 0.866 378 T HN 0.300 nan 8.240 nan 0.000 0.434 379 V N 2.036 121.959 119.914 0.015 0.000 2.287 379 V HA -0.132 3.990 4.120 0.003 0.000 0.248 379 V C 2.820 178.932 176.094 0.031 0.000 1.053 379 V CA 3.016 65.325 62.300 0.015 0.000 1.027 379 V CB -1.488 30.337 31.823 0.003 0.000 0.646 379 V HN 0.497 nan 8.190 nan 0.000 0.447 380 R N -0.256 120.269 120.500 0.042 0.000 2.092 380 R HA 0.064 4.405 4.340 0.003 0.000 0.231 380 R C 2.455 178.784 176.300 0.050 0.000 1.119 380 R CA 2.801 58.929 56.100 0.048 0.000 0.970 380 R CB -1.803 28.534 30.300 0.062 0.000 0.864 380 R HN 1.429 nan 8.270 nan 0.000 0.440 381 I N 0.741 121.348 120.570 0.061 0.000 2.394 381 I HA 0.079 4.251 4.170 0.003 0.000 0.251 381 I C 2.840 178.983 176.117 0.044 0.000 1.136 381 I CA 2.665 63.999 61.300 0.056 0.000 1.425 381 I CB -1.700 36.342 38.000 0.070 0.000 1.079 381 I HN 0.685 nan 8.210 nan 0.000 0.425 382 K N 0.972 121.397 120.400 0.042 0.000 2.001 382 K HA -0.096 4.226 4.320 0.003 0.000 0.208 382 K C 2.595 179.210 176.600 0.025 0.000 1.048 382 K CA 2.352 58.657 56.287 0.032 0.000 0.932 382 K CB -1.571 30.946 32.500 0.028 0.000 0.715 382 K HN 0.938 nan 8.250 nan 0.000 0.437 383 K N 0.477 120.892 120.400 0.024 0.000 2.360 383 K HA 0.099 4.420 4.320 0.003 0.000 0.201 383 K C 2.142 178.754 176.600 0.021 0.000 1.046 383 K CA 1.682 57.981 56.287 0.020 0.000 0.940 383 K CB -0.721 31.791 32.500 0.020 0.000 0.748 383 K HN 0.364 nan 8.250 nan 0.000 0.465 384 L N -0.451 120.787 121.223 0.024 0.000 2.145 384 L HA 0.369 4.711 4.340 0.003 0.000 0.201 384 L C 2.730 179.611 176.870 0.018 0.000 1.075 384 L CA 1.814 56.668 54.840 0.023 0.000 0.773 384 L CB -0.582 41.494 42.059 0.028 0.000 0.936 384 L HN 0.297 nan 8.230 nan 0.000 0.451 385 A N -0.454 122.377 122.820 0.018 0.000 2.067 385 A HA -0.097 4.225 4.320 0.003 0.000 0.219 385 A C 1.976 179.567 177.584 0.011 0.000 1.158 385 A CA 1.524 53.569 52.037 0.013 0.000 0.661 385 A CB -1.569 17.439 19.000 0.014 0.000 0.801 385 A HN 0.569 nan 8.150 nan 0.000 0.452 386 D N -1.050 119.357 120.400 0.012 0.000 2.378 386 D HA 0.236 4.877 4.640 0.003 0.000 0.227 386 D C 1.548 177.853 176.300 0.009 0.000 1.012 386 D CA 1.317 55.323 54.000 0.010 0.000 0.905 386 D CB -0.212 40.594 40.800 0.010 0.000 0.895 386 D HN 0.252 nan 8.370 nan 0.000 0.532 387 V N -0.056 119.863 119.914 0.009 0.000 2.599 387 V HA 0.260 4.382 4.120 0.003 0.000 0.237 387 V C 0.994 177.092 176.094 0.006 0.000 1.081 387 V CA 0.998 63.303 62.300 0.008 0.000 1.107 387 V CB 0.525 32.354 31.823 0.010 0.000 0.808 387 V HN 0.731 nan 8.190 nan 0.000 0.486 388 R N 0.185 120.688 120.500 0.006 0.000 2.764 388 R HA 0.299 4.641 4.340 0.003 0.000 0.270 388 R C -0.396 175.905 176.300 0.002 0.000 1.014 388 R CA -0.193 55.909 56.100 0.003 0.000 0.904 388 R CB 0.782 31.083 30.300 0.002 0.000 1.236 388 R HN 0.145 nan 8.270 nan 0.000 0.466 389 T N 1.033 115.585 114.554 -0.002 0.000 2.946 389 T HA 0.176 4.528 4.350 0.003 0.000 0.311 389 T C 0.544 175.240 174.700 -0.007 0.000 1.063 389 T CA -0.207 61.890 62.100 -0.005 0.000 1.139 389 T CB -0.016 68.846 68.868 -0.010 0.000 0.994 389 T HN 0.377 nan 8.240 nan 0.000 0.547 390 L N 3.288 124.506 121.223 -0.008 0.000 2.452 390 L HA 0.515 4.856 4.340 0.003 0.000 0.267 390 L C 0.801 177.658 176.870 -0.020 0.000 1.188 390 L CA -0.603 54.232 54.840 -0.008 0.000 0.821 390 L CB 0.498 42.554 42.059 -0.005 0.000 1.102 390 L HN 0.859 nan 8.230 nan 0.000 0.470 391 A N 2.784 125.593 122.820 -0.018 0.000 2.337 391 A HA 0.402 4.724 4.320 0.003 0.000 0.331 391 A C 0.565 178.133 177.584 -0.027 0.000 1.137 391 A CA -0.711 51.307 52.037 -0.032 0.000 0.807 391 A CB 1.350 20.337 19.000 -0.022 0.000 1.250 391 A HN 0.921 nan 8.150 nan 0.000 0.468 392 M N 0.613 120.184 119.600 -0.049 0.000 2.279 392 M HA -0.160 4.322 4.480 0.003 0.000 0.264 392 M C 0.553 176.855 176.300 0.003 0.000 1.062 392 M CA 2.451 57.731 55.300 -0.034 0.000 1.099 392 M CB -0.435 32.126 32.600 -0.065 0.000 1.394 392 M HN 0.879 nan 8.290 nan 0.000 0.426 393 D N 0.582 120.994 120.400 0.020 0.000 2.219 393 D HA -0.164 4.477 4.640 0.003 0.000 0.205 393 D C 1.404 177.721 176.300 0.029 0.000 0.970 393 D CA 1.245 55.272 54.000 0.044 0.000 0.851 393 D CB -0.279 40.559 40.800 0.063 0.000 0.943 393 D HN 0.442 nan 8.370 nan 0.000 0.488 394 D N 0.244 120.656 120.400 0.020 0.000 2.144 394 D HA -0.100 4.542 4.640 0.003 0.000 0.199 394 D C 2.230 178.546 176.300 0.027 0.000 0.984 394 D CA 0.465 54.479 54.000 0.024 0.000 0.834 394 D CB -0.193 40.618 40.800 0.019 0.000 0.955 394 D HN 0.123 nan 8.370 nan 0.000 0.465 395 V N 1.545 121.468 119.914 0.015 0.000 2.255 395 V HA -0.238 3.883 4.120 0.003 0.000 0.247 395 V C 2.069 178.176 176.094 0.022 0.000 1.051 395 V CA 1.820 64.126 62.300 0.010 0.000 1.018 395 V CB -0.420 31.395 31.823 -0.013 0.000 0.641 395 V HN 0.058 nan 8.190 nan 0.000 0.445 396 D N -0.672 119.740 120.400 0.020 0.000 2.182 396 D HA -0.179 4.463 4.640 0.003 0.000 0.201 396 D C 2.309 178.636 176.300 0.046 0.000 0.986 396 D CA 1.241 55.258 54.000 0.028 0.000 0.847 396 D CB -0.174 40.634 40.800 0.013 0.000 0.942 396 D HN 0.243 nan 8.370 nan 0.000 0.467 397 R N 0.655 121.182 120.500 0.045 0.000 2.062 397 R HA -0.110 4.231 4.340 0.003 0.000 0.231 397 R C 2.302 178.646 176.300 0.073 0.000 1.136 397 R CA 1.596 57.727 56.100 0.052 0.000 0.948 397 R CB -0.761 29.566 30.300 0.044 0.000 0.845 397 R HN 0.187 nan 8.270 nan 0.000 0.430 398 V N -0.942 119.021 119.914 0.081 0.000 2.594 398 V HA -0.102 4.020 4.120 0.003 0.000 0.253 398 V C 1.848 178.063 176.094 0.202 0.000 1.069 398 V CA 1.738 64.109 62.300 0.118 0.000 1.082 398 V CB -0.646 31.239 31.823 0.104 0.000 0.680 398 V HN 0.252 nan 8.190 nan 0.000 0.469 399 L N -0.499 120.830 121.223 0.177 0.000 2.592 399 L HA 0.219 4.561 4.340 0.003 0.000 0.227 399 L C 2.667 179.704 176.870 0.279 0.000 1.127 399 L CA 0.530 55.538 54.840 0.280 0.000 0.884 399 L CB -0.525 41.613 42.059 0.131 0.000 1.065 399 L HN 0.265 nan 8.230 nan 0.000 0.457 400 R N 1.349 121.935 120.500 0.144 0.000 2.117 400 R HA -0.245 4.097 4.340 0.003 0.000 0.243 400 R C 2.200 178.516 176.300 0.026 0.000 1.143 400 R CA 2.138 58.286 56.100 0.080 0.000 0.968 400 R CB -0.016 30.314 30.300 0.051 0.000 0.863 400 R HN 0.469 nan 8.270 nan 0.000 0.444 401 E N -0.292 119.837 120.200 -0.118 0.000 2.427 401 E HA -0.058 4.294 4.350 0.003 0.000 0.196 401 E C -0.219 175.986 176.600 -0.659 0.000 1.028 401 E CA 0.649 56.843 56.400 -0.343 0.000 0.864 401 E CB -0.247 29.175 29.700 -0.464 0.000 0.813 401 E HN 0.450 nan 8.360 nan 0.000 0.514 402 Y N 0.637 120.783 120.300 -0.256 0.000 2.310 402 Y HA 0.521 5.071 4.550 0.000 0.000 0.326 402 Y C 0.645 176.363 175.900 -0.303 0.000 1.151 402 Y CA -1.111 56.770 58.100 -0.366 0.000 1.195 402 Y CB 1.227 39.608 38.460 -0.132 0.000 1.210 402 Y HN 0.229 nan 8.280 nan 0.000 0.483 403 H N 0.272 119.445 119.070 0.173 0.000 2.731 403 H HA 0.672 5.231 4.556 0.004 0.000 0.368 403 H C -0.097 175.290 175.328 0.099 0.000 1.168 403 H CA -1.276 54.835 56.048 0.106 0.000 1.181 403 H CB 1.268 31.070 29.762 0.066 0.000 1.743 403 H HN 0.827 nan 8.280 nan 0.000 0.547 404 A N 0.000 122.944 122.820 0.207 0.000 2.254 404 A HA 0.000 4.322 4.320 0.003 0.000 0.244 404 A CA 0.000 52.114 52.037 0.129 0.000 0.836 404 A CB 0.000 19.060 19.000 0.099 0.000 0.831 404 A HN 0.000 nan 8.150 nan 0.000 0.486