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 3g0g_1_D DATA FIRST_RESID 41 DATA SEQUENCE KTYTLTDYLK NTYRLKLYSL RWISDHEYLY XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX SINDYSISPD GQFILLEYNY VKQWRHSYTA SYDIYDXXXX DATA SEQUENCE XXITEERIPN NTQWVTWSPV GHKLAYVWNN DIYVKIEPNL PSYRITWTGK DATA SEQUENCE EDIIYNGITD WVYEEEVFSA YSALWWSPNG TFLAYAQFND TEVPLIEYSF DATA SEQUENCE YSDESLQYPK TVRVPYPKAG AVNPTVKFFV VNTDSLSSVT NATSIQITAP DATA SEQUENCE ASMLIGDHYL CDVTWATQER ISLQWLRRIQ NYSVMDIcDY DESSGRWNcL DATA SEQUENCE VARQHIEMST TGWVGRFRPS EPHFTLDGNS FYKIISNEEG YRHIcYFQID DATA SEQUENCE KKDcTFITKG TWEVIGIEAL TSDYLYYISN EYKGMPGGRN LYKIQLSDYT DATA SEQUENCE KVTCLSCELN PERcQYYSVS FSKEAKYYQL RcSGPGLPLY TLHSSVNDKG DATA SEQUENCE LRVLEDNSAL DKMLQNVQMP SKKLDFIILN ETKFWYQMIL PPHFDKSKKY DATA SEQUENCE PLLLDVYAGP CSQKADTVFR LNWATYLAST ENIIVASFDG RGSGYQGDKI DATA SEQUENCE MHAINRRLGT FEVEDQIEAA RQFSKMGFVD NKRIAIWGWS YGGYVTSMVL DATA SEQUENCE GSGSGVFKcG IAVAPVSRWE YYDSVYTERY MGLPTPEDNL DHYRNSTVMS DATA SEQUENCE RAENFKQVEY LLIHGTADDN VHFQQSAQIS KALVDVGVDF QAMWYTDEDH DATA SEQUENCE GIASSTAHQH IYTHMSHFIK QcFSLP 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 41 K HA 0.000 nan 4.320 nan 0.000 0.191 41 K C 0.000 176.680 176.600 0.134 0.000 0.988 41 K CA 0.000 56.355 56.287 0.113 0.000 0.838 41 K CB 0.000 32.572 32.500 0.119 0.000 1.064 42 T N -1.787 112.858 114.554 0.152 0.000 2.942 42 T HA 0.329 4.679 4.350 0.000 0.000 0.289 42 T C -0.773 174.081 174.700 0.255 0.000 1.044 42 T CA -0.736 61.472 62.100 0.180 0.000 1.023 42 T CB 0.886 69.849 68.868 0.158 0.000 1.123 42 T HN 0.507 nan 8.240 nan 0.000 0.512 43 Y N 3.146 123.540 120.300 0.157 0.000 2.637 43 Y HA 0.326 4.876 4.550 -0.000 0.000 0.350 43 Y C 1.069 177.157 175.900 0.313 0.000 1.069 43 Y CA -0.110 58.133 58.100 0.238 0.000 1.397 43 Y CB -0.408 38.151 38.460 0.165 0.000 1.163 43 Y HN 0.988 nan 8.280 nan 0.000 0.527 44 T N 2.507 117.055 114.554 -0.010 0.000 2.824 44 T HA 0.125 4.475 4.350 0.000 0.000 0.277 44 T C 1.015 175.615 174.700 -0.168 0.000 0.975 44 T CA -0.658 61.479 62.100 0.062 0.000 0.966 44 T CB 1.167 70.038 68.868 0.004 0.000 1.054 44 T HN 0.677 nan 8.240 nan 0.000 0.533 45 L N 1.183 122.152 121.223 -0.425 0.000 2.046 45 L HA 0.008 4.348 4.340 0.000 0.000 0.208 45 L C 2.563 179.272 176.870 -0.269 0.000 1.077 45 L CA 2.306 56.740 54.840 -0.677 0.000 0.747 45 L CB -1.526 40.019 42.059 -0.857 0.000 0.896 45 L HN 0.978 nan 8.230 nan 0.000 0.432 46 T N -1.590 112.838 114.554 -0.209 0.000 2.867 46 T HA -0.130 4.220 4.350 0.000 0.000 0.268 46 T C 1.537 176.133 174.700 -0.173 0.000 1.057 46 T CA 1.188 63.197 62.100 -0.153 0.000 1.136 46 T CB -0.464 68.338 68.868 -0.109 0.000 0.874 46 T HN 0.364 nan 8.240 nan 0.000 0.466 47 D N 0.480 120.738 120.400 -0.236 0.000 2.097 47 D HA -0.084 4.556 4.640 0.000 0.000 0.195 47 D C 1.762 177.930 176.300 -0.220 0.000 0.989 47 D CA 1.054 54.873 54.000 -0.302 0.000 0.827 47 D CB -0.382 40.145 40.800 -0.454 0.000 0.966 47 D HN 0.438 nan 8.370 nan 0.000 0.456 48 Y N 1.450 121.531 120.300 -0.365 0.000 2.242 48 Y HA -0.101 4.449 4.550 0.000 0.000 0.291 48 Y C 2.130 178.014 175.900 -0.026 0.000 1.137 48 Y CA 1.182 59.244 58.100 -0.064 0.000 1.181 48 Y CB -0.369 38.107 38.460 0.027 0.000 0.989 48 Y HN -0.096 nan 8.280 nan 0.000 0.527 49 L N -0.496 120.571 121.223 -0.259 0.000 2.179 49 L HA -0.069 4.271 4.340 0.000 0.000 0.208 49 L C 1.769 178.535 176.870 -0.175 0.000 1.096 49 L CA 1.177 55.849 54.840 -0.280 0.000 0.779 49 L CB -0.254 41.699 42.059 -0.177 0.000 0.922 49 L HN -0.057 nan 8.230 nan 0.000 0.443 50 K N 0.176 120.490 120.400 -0.143 0.000 2.358 50 K HA 0.136 4.456 4.320 0.000 0.000 0.197 50 K C -0.224 176.316 176.600 -0.099 0.000 1.025 50 K CA -0.078 56.144 56.287 -0.108 0.000 1.104 50 K CB -0.026 32.414 32.500 -0.101 0.000 0.855 50 K HN 0.146 nan 8.250 nan 0.000 0.531 51 N N -0.035 118.609 118.700 -0.094 0.000 2.705 51 N HA -0.211 4.529 4.740 0.000 0.000 0.255 51 N C -0.122 175.356 175.510 -0.054 0.000 1.008 51 N CA 0.598 53.629 53.050 -0.031 0.000 0.742 51 N CB -0.998 37.477 38.487 -0.020 0.000 0.906 51 N HN 0.167 nan 8.380 nan 0.000 0.541 52 T N -1.422 113.038 114.554 -0.155 0.000 2.867 52 T HA -0.162 4.189 4.350 0.000 0.000 0.268 52 T C 0.322 174.817 174.700 -0.340 0.000 1.057 52 T CA 1.259 63.159 62.100 -0.333 0.000 1.136 52 T CB -0.090 68.432 68.868 -0.578 0.000 0.874 52 T HN 0.365 nan 8.240 nan 0.000 0.466 53 Y N 1.612 122.005 120.300 0.155 0.000 2.721 53 Y HA 0.513 5.063 4.550 0.000 0.000 0.328 53 Y C 0.413 176.419 175.900 0.178 0.000 1.003 53 Y CA -1.452 56.760 58.100 0.186 0.000 1.275 53 Y CB 0.300 38.925 38.460 0.275 0.000 1.097 53 Y HN -0.110 nan 8.280 nan 0.000 0.514 54 R N 2.760 123.402 120.500 0.237 0.000 2.404 54 R HA 0.578 4.918 4.340 0.000 0.000 0.291 54 R C -0.929 175.480 176.300 0.182 0.000 1.025 54 R CA -0.690 55.515 56.100 0.175 0.000 0.991 54 R CB 0.816 31.177 30.300 0.102 0.000 1.053 54 R HN 0.618 nan 8.270 nan 0.000 0.479 55 L N 3.989 125.320 121.223 0.180 0.000 2.305 55 L HA 0.339 4.679 4.340 0.000 0.000 0.281 55 L C 0.359 177.316 176.870 0.144 0.000 1.085 55 L CA -0.187 54.761 54.840 0.180 0.000 0.813 55 L CB 0.883 43.069 42.059 0.213 0.000 1.157 55 L HN 0.413 nan 8.230 nan 0.000 0.436 56 K N 2.754 123.238 120.400 0.140 0.000 2.174 56 K HA 0.592 4.912 4.320 0.000 0.000 0.275 56 K C -0.778 175.888 176.600 0.110 0.000 1.015 56 K CA -0.573 55.781 56.287 0.111 0.000 0.933 56 K CB 1.225 33.791 32.500 0.109 0.000 1.025 56 K HN 0.283 nan 8.250 nan 0.000 0.463 57 L N 1.592 122.810 121.223 -0.010 0.000 2.260 57 L HA 0.414 4.754 4.340 0.000 0.000 0.265 57 L C -0.887 175.736 176.870 -0.411 0.000 1.015 57 L CA -0.580 54.100 54.840 -0.267 0.000 0.826 57 L CB 0.608 42.610 42.059 -0.095 0.000 1.373 57 L HN 0.503 nan 8.230 nan 0.000 0.450 58 Y N 0.087 119.830 120.300 -0.927 0.000 2.497 58 Y HA 0.352 4.902 4.550 0.000 0.000 0.333 58 Y C -0.106 175.643 175.900 -0.251 0.000 1.046 58 Y CA -0.397 57.426 58.100 -0.462 0.000 1.160 58 Y CB 1.204 39.300 38.460 -0.608 0.000 1.123 58 Y HN 0.487 nan 8.280 nan 0.000 0.638 59 S N 3.490 119.120 115.700 -0.117 0.000 2.488 59 S HA 0.520 4.990 4.470 0.000 0.000 0.278 59 S C -0.463 174.062 174.600 -0.126 0.000 1.259 59 S CA -0.380 57.774 58.200 -0.077 0.000 1.061 59 S CB -0.424 62.732 63.200 -0.072 0.000 0.910 59 S HN 0.537 nan 8.310 nan 0.000 0.491 60 L N 3.869 124.985 121.223 -0.177 0.000 2.279 60 L HA 0.823 5.163 4.340 0.000 0.000 0.262 60 L C -0.541 176.170 176.870 -0.265 0.000 1.019 60 L CA -0.840 53.795 54.840 -0.341 0.000 0.823 60 L CB 1.318 42.867 42.059 -0.850 0.000 1.358 60 L HN 0.499 nan 8.230 nan 0.000 0.432 61 R N 0.535 120.904 120.500 -0.219 0.000 2.468 61 R HA 0.274 4.614 4.340 0.000 0.000 0.302 61 R C -1.853 174.464 176.300 0.029 0.000 1.041 61 R CA -0.271 55.799 56.100 -0.049 0.000 0.899 61 R CB 0.709 31.030 30.300 0.034 0.000 1.167 61 R HN 0.768 nan 8.270 nan 0.000 0.483 62 W N 4.109 125.506 121.300 0.162 0.000 2.598 62 W HA 0.113 4.773 4.660 -0.000 0.000 0.396 62 W C 0.957 177.557 176.519 0.134 0.000 1.142 62 W CA -0.449 57.004 57.345 0.179 0.000 1.568 62 W CB -0.065 29.499 29.460 0.173 0.000 1.637 62 W HN 0.594 nan 8.180 nan 0.000 0.417 63 I N 1.918 122.693 120.570 0.341 0.000 2.146 63 I HA -0.171 3.999 4.170 0.000 0.000 0.231 63 I C 1.846 178.069 176.117 0.177 0.000 1.063 63 I CA 1.074 62.498 61.300 0.208 0.000 1.340 63 I CB -0.855 37.230 38.000 0.141 0.000 1.100 63 I HN 0.253 nan 8.210 nan 0.000 0.403 64 S N -0.348 115.438 115.700 0.143 0.000 2.713 64 S HA 0.152 4.622 4.470 0.000 0.000 0.277 64 S C 0.598 175.176 174.600 -0.037 0.000 1.168 64 S CA -0.464 57.720 58.200 -0.027 0.000 0.994 64 S CB 1.056 64.149 63.200 -0.178 0.000 1.054 64 S HN 0.299 nan 8.310 nan 0.000 0.555 65 D N -0.464 119.738 120.400 -0.330 0.000 2.352 65 D HA 0.054 4.694 4.640 0.000 0.000 0.232 65 D C 0.968 177.288 176.300 0.032 0.000 1.055 65 D CA 0.665 54.551 54.000 -0.191 0.000 0.891 65 D CB -0.157 40.575 40.800 -0.112 0.000 0.897 65 D HN 0.727 nan 8.370 nan 0.000 0.529 66 H N -2.932 116.386 119.070 0.413 0.000 3.770 66 H HA 0.338 4.894 4.556 0.000 0.000 0.264 66 H C -0.253 175.271 175.328 0.327 0.000 1.164 66 H CA -0.323 56.006 56.048 0.469 0.000 1.158 66 H CB 0.339 30.318 29.762 0.362 0.000 1.653 66 H HN 0.059 nan 8.280 nan 0.000 0.795 67 E N 0.950 121.363 120.200 0.355 0.000 2.392 67 E HA 0.517 4.867 4.350 0.000 0.000 0.269 67 E C -1.362 175.331 176.600 0.154 0.000 0.924 67 E CA -1.054 55.417 56.400 0.118 0.000 0.784 67 E CB 2.989 32.744 29.700 0.093 0.000 1.292 67 E HN 0.197 nan 8.360 nan 0.000 0.447 68 Y N -1.477 118.840 120.300 0.029 0.000 2.914 68 Y HA 0.670 5.220 4.550 0.000 0.000 0.327 68 Y C -1.900 173.989 175.900 -0.018 0.000 1.440 68 Y CA -1.232 56.830 58.100 -0.065 0.000 1.086 68 Y CB 0.922 39.173 38.460 -0.350 0.000 1.544 68 Y HN 0.423 nan 8.280 nan 0.000 0.442 69 L N 0.365 121.803 121.223 0.360 0.000 2.327 69 L HA 0.589 4.929 4.340 0.000 0.000 0.258 69 L C -1.544 175.498 176.870 0.286 0.000 1.024 69 L CA -1.070 53.936 54.840 0.277 0.000 0.825 69 L CB 2.917 45.074 42.059 0.164 0.000 1.386 69 L HN 0.848 nan 8.230 nan 0.000 0.417 102 I N 3.307 123.855 120.570 -0.036 0.000 2.339 102 I HA 0.493 4.663 4.170 0.000 0.000 0.290 102 I C 0.945 177.066 176.117 0.006 0.000 0.994 102 I CA -0.410 60.886 61.300 -0.007 0.000 1.191 102 I CB 1.524 39.498 38.000 -0.044 0.000 1.343 102 I HN 0.154 nan 8.210 nan 0.000 0.458 103 N N 3.000 121.708 118.700 0.014 0.000 2.028 103 N HA -0.131 4.609 4.740 0.000 0.000 0.194 103 N C 0.194 175.685 175.510 -0.031 0.000 1.050 103 N CA 1.710 54.725 53.050 -0.057 0.000 0.848 103 N CB 0.246 38.661 38.487 -0.120 0.000 1.038 103 N HN 0.724 nan 8.380 nan 0.000 0.423 104 D N -3.067 117.355 120.400 0.037 0.000 2.626 104 D HA 0.256 4.896 4.640 0.000 0.000 0.278 104 D C -1.633 174.805 176.300 0.231 0.000 1.211 104 D CA -0.536 53.521 54.000 0.094 0.000 0.903 104 D CB 1.085 41.888 40.800 0.005 0.000 1.408 104 D HN 0.144 nan 8.370 nan 0.000 0.454 105 Y N -1.459 118.895 120.300 0.089 0.000 2.534 105 Y HA 0.678 5.228 4.550 0.000 0.000 0.345 105 Y C -1.308 174.695 175.900 0.172 0.000 1.031 105 Y CA -1.021 57.160 58.100 0.134 0.000 1.022 105 Y CB 1.663 40.179 38.460 0.092 0.000 1.292 105 Y HN 0.114 nan 8.280 nan 0.000 0.459 106 S N 4.848 120.723 115.700 0.293 0.000 2.746 106 S HA 0.532 5.002 4.470 0.000 0.000 0.273 106 S C -1.091 173.807 174.600 0.496 0.000 1.172 106 S CA -0.667 57.713 58.200 0.300 0.000 1.116 106 S CB -0.018 63.362 63.200 0.300 0.000 1.057 106 S HN 0.630 nan 8.310 nan 0.000 0.483 107 I N 4.717 125.468 120.570 0.301 0.000 2.618 107 I HA 0.097 4.267 4.170 0.000 0.000 0.284 107 I C 1.265 177.234 176.117 -0.247 0.000 1.146 107 I CA 0.134 61.510 61.300 0.127 0.000 1.425 107 I CB 0.646 38.717 38.000 0.118 0.000 1.383 107 I HN 0.802 nan 8.210 nan 0.000 0.562 108 S N 7.199 122.477 115.700 -0.704 0.000 2.549 108 S HA 0.151 4.621 4.470 0.000 0.000 0.283 108 S C -1.670 172.595 174.600 -0.558 0.000 1.320 108 S CA -0.943 56.428 58.200 -1.381 0.000 1.058 108 S CB 0.864 63.190 63.200 -1.457 0.000 0.882 108 S HN 0.419 nan 8.310 nan 0.000 0.498 109 P HA -0.203 nan 4.420 nan 0.000 0.217 109 P C 1.205 178.423 177.300 -0.138 0.000 1.148 109 P CA 1.702 64.692 63.100 -0.184 0.000 0.834 109 P CB -0.052 31.559 31.700 -0.148 0.000 0.783 110 D N -1.637 118.665 120.400 -0.163 0.000 2.149 110 D HA -0.047 4.593 4.640 0.000 0.000 0.201 110 D C 1.557 177.818 176.300 -0.065 0.000 0.972 110 D CA 1.662 55.608 54.000 -0.090 0.000 0.835 110 D CB -0.943 39.818 40.800 -0.065 0.000 0.966 110 D HN 0.268 nan 8.370 nan 0.000 0.476 111 G N 0.045 108.787 108.800 -0.097 0.000 2.168 111 G HA2 -0.269 3.691 3.960 0.000 0.000 0.197 111 G HA3 -0.269 3.691 3.960 0.000 0.000 0.197 111 G C 0.991 175.821 174.900 -0.116 0.000 0.997 111 G CA 0.355 45.406 45.100 -0.082 0.000 0.658 111 G HN 0.405 nan 8.290 nan 0.000 0.513 112 Q N -1.263 118.451 119.800 -0.144 0.000 2.212 112 Q HA 0.308 4.648 4.340 0.000 0.000 0.199 112 Q C 0.052 175.663 176.000 -0.648 0.000 0.950 112 Q CA 0.749 56.322 55.803 -0.382 0.000 0.863 112 Q CB 0.250 28.743 28.738 -0.408 0.000 0.944 112 Q HN 0.523 nan 8.270 nan 0.000 0.465 113 F N -0.378 119.493 119.950 -0.131 0.000 2.551 113 F HA 0.463 4.990 4.527 0.000 0.000 0.316 113 F C -0.374 175.436 175.800 0.017 0.000 1.089 113 F CA -0.988 56.980 58.000 -0.053 0.000 0.915 113 F CB 1.650 40.643 39.000 -0.010 0.000 1.186 113 F HN -0.169 nan 8.300 nan 0.000 0.456 114 I N 3.689 124.485 120.570 0.378 0.000 2.474 114 I HA 0.525 4.695 4.170 0.000 0.000 0.294 114 I C -1.694 174.720 176.117 0.495 0.000 1.005 114 I CA -1.092 60.445 61.300 0.396 0.000 1.113 114 I CB 1.537 39.715 38.000 0.298 0.000 1.289 114 I HN 0.514 nan 8.210 nan 0.000 0.436 115 L N 8.175 129.721 121.223 0.539 0.000 2.282 115 L HA 0.541 4.881 4.340 0.000 0.000 0.288 115 L C -1.287 175.804 176.870 0.368 0.000 1.033 115 L CA -0.149 54.945 54.840 0.423 0.000 0.807 115 L CB 1.259 43.512 42.059 0.324 0.000 1.209 115 L HN 0.501 nan 8.230 nan 0.000 0.423 116 L N 4.479 125.894 121.223 0.319 0.000 2.322 116 L HA 0.559 4.899 4.340 0.000 0.000 0.279 116 L C -0.160 176.872 176.870 0.270 0.000 1.036 116 L CA -0.386 54.613 54.840 0.264 0.000 0.807 116 L CB 1.565 43.721 42.059 0.163 0.000 1.226 116 L HN 0.606 nan 8.230 nan 0.000 0.433 117 E N 2.716 123.017 120.200 0.168 0.000 2.185 117 E HA 0.432 4.782 4.350 0.000 0.000 0.261 117 E C -1.741 174.884 176.600 0.041 0.000 0.879 117 E CA -0.575 55.773 56.400 -0.086 0.000 0.756 117 E CB 1.264 30.958 29.700 -0.010 0.000 1.152 117 E HN 0.445 nan 8.360 nan 0.000 0.416 118 Y N 1.852 122.004 120.300 -0.247 0.000 2.677 118 Y HA 0.506 5.056 4.550 0.000 0.000 0.334 118 Y C -0.060 175.773 175.900 -0.111 0.000 1.154 118 Y CA -1.644 56.378 58.100 -0.129 0.000 1.070 118 Y CB 0.571 38.976 38.460 -0.092 0.000 1.294 118 Y HN 0.492 nan 8.280 nan 0.000 0.475 119 N N -0.802 117.870 118.700 -0.046 0.000 2.747 119 N HA -0.291 4.449 4.740 0.000 0.000 0.249 119 N C -0.999 174.477 175.510 -0.058 0.000 1.107 119 N CA 0.931 53.918 53.050 -0.105 0.000 0.707 119 N CB -1.903 36.414 38.487 -0.283 0.000 1.054 119 N HN 0.869 nan 8.380 nan 0.000 0.555 120 Y N 0.523 120.749 120.300 -0.122 0.000 2.721 120 Y HA 0.227 4.777 4.550 0.000 0.000 0.329 120 Y C 0.111 175.976 175.900 -0.057 0.000 1.211 120 Y CA 0.232 58.271 58.100 -0.101 0.000 1.512 120 Y CB 0.618 38.984 38.460 -0.157 0.000 1.249 120 Y HN -0.012 nan 8.280 nan 0.000 0.549 121 V N 8.001 127.594 119.914 -0.535 0.000 2.462 121 V HA 0.185 4.305 4.120 0.000 0.000 0.288 121 V C -0.305 175.433 176.094 -0.593 0.000 1.020 121 V CA -1.466 60.579 62.300 -0.425 0.000 0.857 121 V CB 1.293 32.990 31.823 -0.210 0.000 1.013 121 V HN 0.734 nan 8.190 nan 0.000 0.431 122 K N 3.475 123.522 120.400 -0.590 0.000 2.436 122 K HA 0.165 4.485 4.320 0.000 0.000 0.275 122 K C 0.530 176.954 176.600 -0.293 0.000 0.999 122 K CA 0.333 56.400 56.287 -0.367 0.000 0.980 122 K CB 1.146 33.595 32.500 -0.086 0.000 0.919 122 K HN 0.810 nan 8.250 nan 0.000 0.484 123 Q N 2.980 122.583 119.800 -0.329 0.000 2.429 123 Q HA 0.165 4.505 4.340 0.000 0.000 0.230 123 Q C -0.114 175.580 176.000 -0.509 0.000 0.970 123 Q CA -0.243 55.184 55.803 -0.627 0.000 0.778 123 Q CB 0.080 28.331 28.738 -0.812 0.000 2.016 123 Q HN 0.714 nan 8.270 nan 0.000 0.543 124 W N -0.031 121.242 121.300 -0.046 0.000 2.090 124 W HA 0.403 5.063 4.660 -0.000 0.000 0.609 124 W C 1.715 178.190 176.519 -0.072 0.000 1.671 124 W CA -0.753 56.580 57.345 -0.020 0.000 1.756 124 W CB -0.133 29.267 29.460 -0.099 0.000 2.998 124 W HN 0.231 nan 8.180 nan 0.000 0.761 125 R N -0.523 120.044 120.500 0.110 0.000 2.096 125 R HA -0.166 4.174 4.340 0.000 0.000 0.235 125 R C 1.643 177.762 176.300 -0.302 0.000 1.127 125 R CA 1.909 57.905 56.100 -0.173 0.000 0.968 125 R CB -0.401 29.662 30.300 -0.395 0.000 0.861 125 R HN 0.527 nan 8.270 nan 0.000 0.440 126 H N -1.223 117.899 119.070 0.087 0.000 2.657 126 H HA 0.146 4.702 4.556 0.000 0.000 0.262 126 H C 0.622 176.013 175.328 0.105 0.000 0.965 126 H CA 0.502 56.623 56.048 0.123 0.000 1.184 126 H CB 0.084 29.895 29.762 0.081 0.000 1.443 126 H HN 0.144 nan 8.280 nan 0.000 0.462 127 S N 1.558 117.219 115.700 -0.065 0.000 2.572 127 S HA 0.319 4.789 4.470 0.000 0.000 0.279 127 S C -0.212 174.204 174.600 -0.305 0.000 1.341 127 S CA -0.412 57.398 58.200 -0.650 0.000 1.043 127 S CB 0.417 62.797 63.200 -1.366 0.000 0.887 127 S HN 0.456 nan 8.310 nan 0.000 0.516 128 Y N -1.915 118.181 120.300 -0.340 0.000 2.788 128 Y HA 0.778 5.328 4.550 0.000 0.000 0.335 128 Y C -0.794 175.049 175.900 -0.095 0.000 1.287 128 Y CA -1.228 56.703 58.100 -0.282 0.000 1.068 128 Y CB 0.853 39.099 38.460 -0.357 0.000 1.340 128 Y HN 0.593 nan 8.280 nan 0.000 0.449 129 T N 0.982 115.585 114.554 0.081 0.000 2.912 129 T HA 0.891 5.242 4.350 0.000 0.000 0.299 129 T C -1.216 173.540 174.700 0.094 0.000 1.052 129 T CA 0.007 62.159 62.100 0.087 0.000 0.996 129 T CB 1.437 70.298 68.868 -0.011 0.000 1.070 129 T HN 1.210 nan 8.240 nan 0.000 0.465 130 A N 1.704 124.577 122.820 0.088 0.000 2.599 130 A HA 0.821 5.141 4.320 0.000 0.000 0.290 130 A C -0.974 176.436 177.584 -0.290 0.000 1.101 130 A CA -0.734 51.219 52.037 -0.141 0.000 0.674 130 A CB 1.417 20.271 19.000 -0.243 0.000 1.277 130 A HN 0.631 nan 8.150 nan 0.000 0.419 131 S N -0.227 115.101 115.700 -0.620 0.000 2.489 131 S HA 0.715 5.185 4.470 0.000 0.000 0.291 131 S C -1.457 172.661 174.600 -0.803 0.000 1.151 131 S CA -0.004 57.763 58.200 -0.721 0.000 1.082 131 S CB 0.425 62.962 63.200 -1.105 0.000 1.019 131 S HN 0.415 nan 8.310 nan 0.000 0.492 132 Y N 0.808 120.971 120.300 -0.229 0.000 2.446 132 Y HA 0.525 5.075 4.550 0.000 0.000 0.345 132 Y C -0.004 175.927 175.900 0.052 0.000 0.984 132 Y CA -0.877 57.194 58.100 -0.049 0.000 1.058 132 Y CB 1.633 39.995 38.460 -0.162 0.000 1.220 132 Y HN 0.490 nan 8.280 nan 0.000 0.455 133 D N 2.322 122.898 120.400 0.294 0.000 2.671 133 D HA 0.568 5.208 4.640 0.000 0.000 0.232 133 D C -0.919 175.497 176.300 0.192 0.000 1.114 133 D CA -0.338 53.778 54.000 0.194 0.000 0.858 133 D CB 2.576 43.474 40.800 0.163 0.000 1.544 133 D HN 0.382 nan 8.370 nan 0.000 0.471 134 I N 1.036 121.709 120.570 0.171 0.000 2.603 134 I HA 0.424 4.594 4.170 0.000 0.000 0.300 134 I C -1.132 175.185 176.117 0.332 0.000 1.017 134 I CA -1.021 60.427 61.300 0.247 0.000 1.098 134 I CB 1.862 39.961 38.000 0.165 0.000 1.279 134 I HN 0.217 nan 8.210 nan 0.000 0.437 135 Y N 3.657 124.102 120.300 0.242 0.000 2.421 135 Y HA 0.329 4.879 4.550 0.000 0.000 0.339 135 Y C -0.259 175.765 175.900 0.206 0.000 0.996 135 Y CA -0.853 57.355 58.100 0.180 0.000 1.046 135 Y CB 1.521 40.037 38.460 0.093 0.000 1.226 135 Y HN 0.683 nan 8.280 nan 0.000 0.445 144 T N -2.271 112.305 114.554 0.037 0.000 3.074 144 T HA 0.352 4.702 4.350 0.000 0.000 0.258 144 T C -0.028 174.675 174.700 0.006 0.000 0.891 144 T CA -0.008 62.108 62.100 0.027 0.000 0.867 144 T CB 0.421 69.302 68.868 0.022 0.000 1.261 144 T HN 0.685 nan 8.240 nan 0.000 0.537 145 E N 1.154 121.350 120.200 -0.006 0.000 2.433 145 E HA 0.373 4.723 4.350 0.000 0.000 0.273 145 E C -1.170 175.405 176.600 -0.041 0.000 0.950 145 E CA -0.588 55.798 56.400 -0.022 0.000 0.796 145 E CB 1.164 30.853 29.700 -0.019 0.000 1.330 145 E HN 0.004 nan 8.360 nan 0.000 0.455 146 E N 0.354 120.520 120.200 -0.056 0.000 2.340 146 E HA -0.172 4.178 4.350 0.000 0.000 0.240 146 E C -0.640 175.896 176.600 -0.108 0.000 1.154 146 E CA 0.592 56.945 56.400 -0.080 0.000 0.717 146 E CB -1.304 28.352 29.700 -0.073 0.000 1.250 146 E HN 0.502 nan 8.360 nan 0.000 0.386 147 R N -0.114 120.318 120.500 -0.113 0.000 2.641 147 R HA 0.396 4.736 4.340 0.000 0.000 0.269 147 R C 1.089 177.245 176.300 -0.240 0.000 1.074 147 R CA -0.428 55.589 56.100 -0.137 0.000 1.133 147 R CB 0.521 30.767 30.300 -0.088 0.000 1.029 147 R HN 0.096 nan 8.270 nan 0.000 0.488 148 I N 4.300 124.683 120.570 -0.310 0.000 2.533 148 I HA 0.088 4.258 4.170 0.000 0.000 0.284 148 I C -1.576 174.281 176.117 -0.433 0.000 1.109 148 I CA -1.765 59.209 61.300 -0.543 0.000 1.412 148 I CB 0.254 37.852 38.000 -0.669 0.000 1.396 148 I HN 0.325 nan 8.210 nan 0.000 0.543 149 P HA 0.045 nan 4.420 nan 0.000 0.270 149 P C -0.718 176.392 177.300 -0.317 0.000 1.223 149 P CA -0.345 62.438 63.100 -0.528 0.000 0.785 149 P CB 0.399 31.466 31.700 -1.054 0.000 0.923 150 N N 1.385 119.972 118.700 -0.189 0.000 2.374 150 N HA -0.072 4.668 4.740 0.000 0.000 0.241 150 N C 0.351 175.906 175.510 0.075 0.000 1.262 150 N CA 0.516 53.513 53.050 -0.090 0.000 0.880 150 N CB -0.738 37.715 38.487 -0.055 0.000 1.105 150 N HN 0.456 nan 8.380 nan 0.000 0.438 151 N N -1.931 116.816 118.700 0.078 0.000 2.780 151 N HA -0.157 4.583 4.740 0.000 0.000 0.248 151 N C -1.134 174.569 175.510 0.320 0.000 1.102 151 N CA 0.475 53.630 53.050 0.173 0.000 0.697 151 N CB -1.402 37.199 38.487 0.191 0.000 1.028 151 N HN 0.449 nan 8.380 nan 0.000 0.554 152 T N 0.325 115.049 114.554 0.282 0.000 2.817 152 T HA 0.150 4.500 4.350 0.000 0.000 0.293 152 T C 1.384 176.256 174.700 0.287 0.000 0.964 152 T CA -0.202 62.096 62.100 0.329 0.000 1.085 152 T CB 1.541 70.541 68.868 0.220 0.000 0.921 152 T HN 0.172 nan 8.240 nan 0.000 0.502 153 Q N 1.822 121.777 119.800 0.258 0.000 2.250 153 Q HA 0.157 4.497 4.340 0.000 0.000 0.200 153 Q C 0.178 176.379 176.000 0.334 0.000 0.941 153 Q CA 0.473 56.456 55.803 0.300 0.000 0.872 153 Q CB 0.807 29.699 28.738 0.257 0.000 0.965 153 Q HN 0.697 nan 8.270 nan 0.000 0.480 154 W N 0.442 121.721 121.300 -0.036 0.000 3.363 154 W HA 0.472 5.132 4.660 -0.000 0.000 0.306 154 W C -1.939 174.492 176.519 -0.147 0.000 1.253 154 W CA -0.925 56.348 57.345 -0.119 0.000 1.195 154 W CB 1.537 30.867 29.460 -0.217 0.000 1.366 154 W HN -0.228 nan 8.180 nan 0.000 0.551 155 V N 1.188 120.339 119.914 -1.271 0.000 2.925 155 V HA 0.924 5.044 4.120 0.000 0.000 0.311 155 V C -1.149 174.186 176.094 -1.264 0.000 1.104 155 V CA -0.562 61.096 62.300 -1.070 0.000 0.954 155 V CB 1.416 32.545 31.823 -1.156 0.000 1.022 155 V HN 0.607 nan 8.190 nan 0.000 0.427 156 T N 2.519 116.696 114.554 -0.629 0.000 3.012 156 T HA 0.537 4.887 4.350 0.000 0.000 0.330 156 T C -1.723 172.938 174.700 -0.064 0.000 1.321 156 T CA -0.328 61.612 62.100 -0.266 0.000 1.067 156 T CB 1.173 70.149 68.868 0.180 0.000 1.235 156 T HN 0.810 nan 8.240 nan 0.000 0.479 157 W N 2.778 124.116 121.300 0.065 0.000 2.283 157 W HA 0.518 5.178 4.660 -0.000 0.000 0.341 157 W C 0.972 177.298 176.519 -0.322 0.000 1.206 157 W CA -0.777 56.539 57.345 -0.049 0.000 1.294 157 W CB 0.859 30.283 29.460 -0.061 0.000 1.154 157 W HN 0.753 nan 8.180 nan 0.000 0.613 158 S N 1.435 116.806 115.700 -0.548 0.000 2.565 158 S HA 0.163 4.633 4.470 0.000 0.000 0.276 158 S C -1.882 172.405 174.600 -0.521 0.000 1.326 158 S CA -1.079 56.270 58.200 -1.418 0.000 1.045 158 S CB 1.190 63.420 63.200 -1.616 0.000 0.918 158 S HN 0.259 nan 8.310 nan 0.000 0.505 159 P HA -0.059 nan 4.420 nan 0.000 0.218 159 P C 0.124 177.353 177.300 -0.120 0.000 1.146 159 P CA 1.075 64.104 63.100 -0.118 0.000 0.820 159 P CB -0.232 31.437 31.700 -0.052 0.000 0.778 160 V N -6.497 113.303 119.914 -0.190 0.000 2.888 160 V HA 0.888 5.008 4.120 0.000 0.000 0.309 160 V C 0.151 176.102 176.094 -0.239 0.000 1.114 160 V CA -0.360 61.838 62.300 -0.170 0.000 0.940 160 V CB 1.260 33.013 31.823 -0.117 0.000 1.021 160 V HN 0.387 nan 8.190 nan 0.000 0.426 161 G N 2.943 111.591 108.800 -0.254 0.000 2.445 161 G HA2 -0.032 3.928 3.960 0.000 0.000 0.212 161 G HA3 -0.032 3.928 3.960 0.000 0.000 0.212 161 G C -0.140 174.540 174.900 -0.368 0.000 1.217 161 G CA 0.129 44.990 45.100 -0.398 0.000 1.002 161 G HN 2.239 nan 8.290 nan 0.000 0.574 162 H N -0.402 118.634 119.070 -0.056 0.000 2.767 162 H HA 0.422 4.978 4.556 0.000 0.000 0.235 162 H C 0.101 175.573 175.328 0.240 0.000 1.256 162 H CA -0.404 55.646 56.048 0.003 0.000 0.957 162 H CB 0.133 29.933 29.762 0.063 0.000 2.117 162 H HN 0.391 nan 8.280 nan 0.000 0.602 163 K N 1.673 122.186 120.400 0.189 0.000 2.249 163 K HA 0.316 4.636 4.320 0.000 0.000 0.280 163 K C -0.888 175.887 176.600 0.291 0.000 1.033 163 K CA -0.759 55.632 56.287 0.174 0.000 0.946 163 K CB 1.807 34.266 32.500 -0.068 0.000 1.005 163 K HN 0.068 nan 8.250 nan 0.000 0.469 164 L N 2.348 123.721 121.223 0.249 0.000 2.404 164 L HA 0.421 4.761 4.340 0.000 0.000 0.272 164 L C -1.365 175.615 176.870 0.184 0.000 0.980 164 L CA -0.241 54.623 54.840 0.041 0.000 0.836 164 L CB 1.552 43.406 42.059 -0.342 0.000 1.238 164 L HN 0.713 nan 8.230 nan 0.000 0.408 165 A N 4.920 127.889 122.820 0.249 0.000 2.304 165 A HA 0.764 5.084 4.320 0.000 0.000 0.323 165 A C -1.429 176.172 177.584 0.029 0.000 1.195 165 A CA -0.369 51.739 52.037 0.118 0.000 0.826 165 A CB 0.532 19.541 19.000 0.014 0.000 1.184 165 A HN 0.774 nan 8.150 nan 0.000 0.496 166 Y N -0.266 119.964 120.300 -0.116 0.000 2.576 166 Y HA 0.765 5.315 4.550 0.000 0.000 0.346 166 Y C -1.025 174.856 175.900 -0.031 0.000 1.018 166 Y CA -1.583 56.421 58.100 -0.161 0.000 1.050 166 Y CB 1.328 39.621 38.460 -0.278 0.000 1.280 166 Y HN 0.326 nan 8.280 nan 0.000 0.474 167 V N 2.220 122.211 119.914 0.127 0.000 2.409 167 V HA 0.317 4.437 4.120 0.000 0.000 0.291 167 V C -1.358 174.876 176.094 0.233 0.000 1.020 167 V CA -0.612 61.748 62.300 0.100 0.000 0.848 167 V CB 0.991 32.833 31.823 0.030 0.000 0.990 167 V HN 0.879 nan 8.190 nan 0.000 0.430 168 W N 4.894 126.181 121.300 -0.021 0.000 2.998 168 W HA 0.467 5.127 4.660 -0.000 0.000 0.335 168 W C 0.386 176.886 176.519 -0.032 0.000 1.110 168 W CA -0.700 56.617 57.345 -0.047 0.000 1.230 168 W CB 1.323 30.697 29.460 -0.144 0.000 1.405 168 W HN 0.766 nan 8.180 nan 0.000 0.493 169 N N 5.187 123.424 118.700 -0.771 0.000 2.721 169 N HA -0.376 4.364 4.740 0.000 0.000 0.249 169 N C 0.241 175.554 175.510 -0.329 0.000 1.072 169 N CA 1.120 53.746 53.050 -0.707 0.000 0.710 169 N CB -1.097 36.745 38.487 -1.075 0.000 0.993 169 N HN 0.855 nan 8.380 nan 0.000 0.547 170 N N -2.055 116.525 118.700 -0.200 0.000 2.936 170 N HA -0.165 4.575 4.740 0.000 0.000 0.236 170 N C -1.251 174.190 175.510 -0.116 0.000 0.930 170 N CA 1.079 54.042 53.050 -0.146 0.000 0.966 170 N CB -0.333 38.022 38.487 -0.220 0.000 1.090 170 N HN 0.389 nan 8.380 nan 0.000 0.592 171 D N 0.652 121.004 120.400 -0.080 0.000 2.252 171 D HA 0.471 5.111 4.640 0.000 0.000 0.245 171 D C 0.254 176.512 176.300 -0.070 0.000 1.009 171 D CA -0.327 53.601 54.000 -0.120 0.000 0.870 171 D CB 1.479 42.185 40.800 -0.156 0.000 1.251 171 D HN 0.074 nan 8.370 nan 0.000 0.460 172 I N 1.545 121.928 120.570 -0.312 0.000 2.472 172 I HA 0.260 4.430 4.170 0.000 0.000 0.290 172 I C -0.474 175.373 176.117 -0.450 0.000 1.016 172 I CA -0.413 60.683 61.300 -0.340 0.000 1.348 172 I CB 0.535 38.207 38.000 -0.547 0.000 1.417 172 I HN 0.183 nan 8.210 nan 0.000 0.521 173 Y N 3.559 123.507 120.300 -0.587 0.000 2.553 173 Y HA 0.640 5.190 4.550 0.000 0.000 0.347 173 Y C -0.492 175.101 175.900 -0.513 0.000 1.019 173 Y CA -1.014 56.690 58.100 -0.659 0.000 1.032 173 Y CB 2.380 40.133 38.460 -1.179 0.000 1.284 173 Y HN 0.124 nan 8.280 nan 0.000 0.466 174 V N 2.561 122.411 119.914 -0.107 0.000 2.638 174 V HA 0.412 4.532 4.120 0.000 0.000 0.306 174 V C -0.885 175.302 176.094 0.154 0.000 1.052 174 V CA -1.373 60.964 62.300 0.061 0.000 0.885 174 V CB 1.999 33.892 31.823 0.117 0.000 0.999 174 V HN 0.616 nan 8.190 nan 0.000 0.424 175 K N 4.400 124.909 120.400 0.181 0.000 2.389 175 K HA 0.474 4.794 4.320 0.000 0.000 0.261 175 K C 0.492 177.197 176.600 0.175 0.000 1.014 175 K CA -0.671 55.700 56.287 0.139 0.000 0.920 175 K CB 1.656 34.206 32.500 0.082 0.000 1.149 175 K HN 0.460 nan 8.250 nan 0.000 0.444 176 I N 0.954 121.653 120.570 0.215 0.000 2.142 176 I HA -0.154 4.016 4.170 0.000 0.000 0.240 176 I C 0.568 176.788 176.117 0.171 0.000 1.078 176 I CA 1.632 63.059 61.300 0.211 0.000 1.343 176 I CB -0.204 37.937 38.000 0.235 0.000 1.046 176 I HN 0.526 nan 8.210 nan 0.000 0.405 177 E N 0.232 120.491 120.200 0.099 0.000 2.199 177 E HA 0.246 4.596 4.350 0.000 0.000 0.265 177 E C -1.769 174.762 176.600 -0.115 0.000 0.882 177 E CA -2.008 54.388 56.400 -0.007 0.000 0.759 177 E CB 1.964 31.663 29.700 -0.001 0.000 1.148 177 E HN -0.127 nan 8.360 nan 0.000 0.412 178 P HA -0.257 nan 4.420 nan 0.000 0.222 178 P C 0.626 177.815 177.300 -0.185 0.000 1.154 178 P CA 1.882 64.794 63.100 -0.313 0.000 0.874 178 P CB 0.142 31.404 31.700 -0.731 0.000 0.787 179 N N -2.900 115.711 118.700 -0.149 0.000 2.236 179 N HA 0.103 4.843 4.740 0.000 0.000 0.196 179 N C 0.384 175.858 175.510 -0.061 0.000 1.114 179 N CA -0.236 52.767 53.050 -0.079 0.000 0.859 179 N CB -0.211 38.251 38.487 -0.042 0.000 0.982 179 N HN 0.058 nan 8.380 nan 0.000 0.493 180 L N 1.111 122.297 121.223 -0.062 0.000 2.456 180 L HA 0.434 4.774 4.340 0.000 0.000 0.257 180 L C -1.842 174.962 176.870 -0.111 0.000 1.162 180 L CA -2.290 52.515 54.840 -0.059 0.000 0.808 180 L CB 0.533 42.580 42.059 -0.020 0.000 1.136 180 L HN 0.031 nan 8.230 nan 0.000 0.466 181 P HA 0.047 nan 4.420 nan 0.000 0.269 181 P C -0.910 176.148 177.300 -0.404 0.000 1.215 181 P CA -0.363 62.604 63.100 -0.222 0.000 0.780 181 P CB 0.814 32.388 31.700 -0.209 0.000 0.898 182 S N 1.541 117.074 115.700 -0.279 0.000 2.632 182 S HA 0.435 4.905 4.470 0.000 0.000 0.271 182 S C -0.781 173.570 174.600 -0.414 0.000 1.260 182 S CA -0.435 57.613 58.200 -0.253 0.000 1.010 182 S CB 0.178 63.428 63.200 0.083 0.000 0.965 182 S HN 0.312 nan 8.310 nan 0.000 0.534 183 Y N 0.200 120.492 120.300 -0.014 0.000 2.356 183 Y HA 0.459 5.009 4.550 0.000 0.000 0.334 183 Y C 0.646 176.367 175.900 -0.299 0.000 0.958 183 Y CA -0.899 57.145 58.100 -0.094 0.000 1.196 183 Y CB 1.002 39.431 38.460 -0.052 0.000 1.137 183 Y HN 0.709 nan 8.280 nan 0.000 0.485 184 R N 3.622 123.910 120.500 -0.354 0.000 2.421 184 R HA 0.126 4.466 4.340 0.000 0.000 0.305 184 R C 0.334 176.283 176.300 -0.585 0.000 1.039 184 R CA 0.092 55.645 56.100 -0.913 0.000 1.003 184 R CB 0.226 29.780 30.300 -1.243 0.000 0.959 184 R HN 0.747 nan 8.270 nan 0.000 0.427 185 I N 2.471 122.669 120.570 -0.620 0.000 2.339 185 I HA -0.051 4.119 4.170 0.000 0.000 0.245 185 I C 1.129 177.020 176.117 -0.378 0.000 1.096 185 I CA 1.082 62.148 61.300 -0.389 0.000 1.408 185 I CB -0.989 36.763 38.000 -0.413 0.000 1.092 185 I HN 0.651 nan 8.210 nan 0.000 0.423 186 T N -3.662 110.550 114.554 -0.570 0.000 2.908 186 T HA 0.416 4.766 4.350 0.000 0.000 0.290 186 T C -0.641 173.734 174.700 -0.542 0.000 1.034 186 T CA -0.515 61.345 62.100 -0.399 0.000 1.010 186 T CB 1.942 70.587 68.868 -0.372 0.000 1.068 186 T HN 0.202 nan 8.240 nan 0.000 0.481 187 W N 0.222 121.424 121.300 -0.164 0.000 2.499 187 W HA 0.254 4.914 4.660 0.000 0.000 0.362 187 W C 1.682 178.150 176.519 -0.085 0.000 0.945 187 W CA -0.296 56.982 57.345 -0.112 0.000 1.721 187 W CB 0.300 29.707 29.460 -0.088 0.000 1.156 187 W HN 0.939 nan 8.180 nan 0.000 0.547 188 T N -3.282 111.305 114.554 0.055 0.000 3.014 188 T HA 0.238 4.588 4.350 0.000 0.000 0.250 188 T C 1.376 176.067 174.700 -0.015 0.000 1.060 188 T CA 0.249 62.368 62.100 0.033 0.000 1.040 188 T CB -0.160 68.727 68.868 0.030 0.000 0.971 188 T HN 0.015 nan 8.240 nan 0.000 0.497 189 G N 1.762 110.524 108.800 -0.064 0.000 2.138 189 G HA2 0.267 4.228 3.960 0.000 0.000 0.256 189 G HA3 0.267 4.228 3.960 0.000 0.000 0.256 189 G C -0.523 174.307 174.900 -0.116 0.000 1.141 189 G CA -0.121 44.914 45.100 -0.108 0.000 0.967 189 G HN 0.522 nan 8.290 nan 0.000 0.435 190 K N 2.292 122.609 120.400 -0.139 0.000 2.482 190 K HA 0.187 4.507 4.320 0.000 0.000 0.251 190 K C -0.129 176.354 176.600 -0.194 0.000 0.936 190 K CA -0.711 55.497 56.287 -0.132 0.000 0.791 190 K CB 1.779 34.238 32.500 -0.069 0.000 1.213 190 K HN 0.591 nan 8.250 nan 0.000 0.428 191 E N 2.884 122.980 120.200 -0.174 0.000 2.558 191 E HA -0.129 4.221 4.350 0.000 0.000 0.255 191 E C -0.642 175.887 176.600 -0.117 0.000 0.968 191 E CA 0.933 57.232 56.400 -0.170 0.000 0.939 191 E CB 0.260 29.889 29.700 -0.118 0.000 0.921 191 E HN 0.624 nan 8.360 nan 0.000 0.477 192 D N 2.521 122.849 120.400 -0.121 0.000 3.079 192 D HA -0.233 4.407 4.640 0.000 0.000 0.214 192 D C 0.608 176.964 176.300 0.094 0.000 1.145 192 D CA 1.502 55.540 54.000 0.064 0.000 0.958 192 D CB -0.998 39.857 40.800 0.091 0.000 1.117 192 D HN 0.528 nan 8.370 nan 0.000 0.416 193 I N -1.614 118.932 120.570 -0.040 0.000 4.079 193 I HA 0.084 4.254 4.170 0.000 0.000 0.276 193 I C 0.355 176.532 176.117 0.100 0.000 1.146 193 I CA -0.064 61.280 61.300 0.074 0.000 1.324 193 I CB 0.636 38.661 38.000 0.042 0.000 1.638 193 I HN -0.174 nan 8.210 nan 0.000 0.436 194 I N 1.845 122.374 120.570 -0.069 0.000 2.389 194 I HA 0.316 4.486 4.170 0.000 0.000 0.288 194 I C -1.420 174.642 176.117 -0.091 0.000 0.999 194 I CA -0.451 60.868 61.300 0.032 0.000 1.129 194 I CB 1.035 39.053 38.000 0.030 0.000 1.288 194 I HN 0.034 nan 8.210 nan 0.000 0.444 195 Y N 4.891 125.295 120.300 0.174 0.000 2.328 195 Y HA 0.412 4.962 4.550 0.000 0.000 0.337 195 Y C 0.332 176.329 175.900 0.161 0.000 0.966 195 Y CA -0.736 57.480 58.100 0.192 0.000 1.136 195 Y CB 1.209 39.872 38.460 0.339 0.000 1.170 195 Y HN 0.404 nan 8.280 nan 0.000 0.470 196 N N 2.303 121.093 118.700 0.150 0.000 2.479 196 N HA 0.353 5.093 4.740 0.000 0.000 0.261 196 N C 0.652 176.130 175.510 -0.053 0.000 0.979 196 N CA 0.207 53.270 53.050 0.022 0.000 0.930 196 N CB 1.868 40.259 38.487 -0.161 0.000 1.172 196 N HN 0.952 nan 8.380 nan 0.000 0.499 197 G N 1.632 110.438 108.800 0.011 0.000 2.148 197 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 197 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 197 G C 0.048 174.860 174.900 -0.147 0.000 0.981 197 G CA 0.723 45.771 45.100 -0.087 0.000 0.670 197 G HN 0.672 nan 8.290 nan 0.000 0.528 198 I N -2.796 117.754 120.570 -0.032 0.000 2.913 198 I HA 0.792 4.962 4.170 0.000 0.000 0.302 198 I C 0.234 176.376 176.117 0.043 0.000 1.246 198 I CA -0.708 60.452 61.300 -0.235 0.000 1.010 198 I CB 1.829 39.469 38.000 -0.599 0.000 1.259 198 I HN 0.203 nan 8.210 nan 0.000 0.434 199 T N -0.505 113.970 114.554 -0.131 0.000 2.874 199 T HA 0.405 4.755 4.350 0.000 0.000 0.281 199 T C -0.138 174.252 174.700 -0.517 0.000 0.994 199 T CA -0.517 61.286 62.100 -0.495 0.000 1.015 199 T CB 1.235 69.942 68.868 -0.269 0.000 1.028 199 T HN 0.774 nan 8.240 nan 0.000 0.523 200 D N -0.193 119.651 120.400 -0.926 0.000 2.478 200 D HA 0.069 4.709 4.640 0.000 0.000 0.274 200 D C 1.013 177.204 176.300 -0.183 0.000 1.234 200 D CA -1.073 52.467 54.000 -0.766 0.000 1.069 200 D CB -0.095 40.240 40.800 -0.776 0.000 1.113 200 D HN 0.706 nan 8.370 nan 0.000 0.571 201 W N -0.101 121.091 121.300 -0.179 0.000 2.332 201 W HA -0.227 4.433 4.660 -0.000 0.000 0.321 201 W C 2.261 178.627 176.519 -0.255 0.000 1.219 201 W CA 2.468 59.686 57.345 -0.211 0.000 1.277 201 W CB -0.535 28.736 29.460 -0.314 0.000 1.161 201 W HN 0.165 nan 8.180 nan 0.000 0.476 202 V N -0.005 119.981 119.914 0.121 0.000 2.343 202 V HA -0.327 3.793 4.120 0.000 0.000 0.247 202 V C 1.945 177.852 176.094 -0.312 0.000 1.051 202 V CA 2.171 64.438 62.300 -0.055 0.000 1.036 202 V CB -0.808 30.936 31.823 -0.130 0.000 0.654 202 V HN 0.332 nan 8.190 nan 0.000 0.451 203 Y N 0.523 120.610 120.300 -0.354 0.000 2.293 203 Y HA -0.192 4.358 4.550 0.000 0.000 0.291 203 Y C 2.587 178.288 175.900 -0.331 0.000 1.137 203 Y CA 2.142 59.979 58.100 -0.439 0.000 1.202 203 Y CB -0.052 38.020 38.460 -0.648 0.000 0.990 203 Y HN 0.410 nan 8.280 nan 0.000 0.537 204 E N 0.294 120.406 120.200 -0.148 0.000 2.028 204 E HA -0.265 4.085 4.350 0.000 0.000 0.191 204 E C 2.017 178.537 176.600 -0.132 0.000 0.988 204 E CA 1.421 57.773 56.400 -0.081 0.000 0.799 204 E CB -0.014 29.645 29.700 -0.069 0.000 0.755 204 E HN 0.352 nan 8.360 nan 0.000 0.447 205 E N 0.172 120.108 120.200 -0.440 0.000 2.107 205 E HA -0.146 4.204 4.350 0.000 0.000 0.191 205 E C 1.379 177.852 176.600 -0.212 0.000 0.982 205 E CA 1.404 57.540 56.400 -0.440 0.000 0.809 205 E CB 0.252 29.348 29.700 -1.007 0.000 0.756 205 E HN 0.230 nan 8.360 nan 0.000 0.459 206 E N -1.159 118.901 120.200 -0.234 0.000 2.539 206 E HA 0.133 4.483 4.350 0.000 0.000 0.215 206 E C 1.328 177.806 176.600 -0.202 0.000 0.965 206 E CA 0.210 56.520 56.400 -0.151 0.000 1.019 206 E CB 1.274 30.889 29.700 -0.142 0.000 1.059 206 E HN 0.162 nan 8.360 nan 0.000 0.496 207 V N -0.360 119.387 119.914 -0.279 0.000 2.870 207 V HA 0.061 4.181 4.120 0.000 0.000 0.232 207 V C 1.379 177.400 176.094 -0.122 0.000 1.161 207 V CA 0.569 62.665 62.300 -0.340 0.000 1.204 207 V CB -0.206 31.215 31.823 -0.671 0.000 1.003 207 V HN 0.010 nan 8.190 nan 0.000 0.499 208 F N 0.990 120.972 119.950 0.055 0.000 2.698 208 F HA 0.272 4.799 4.527 -0.000 0.000 0.295 208 F C 1.643 177.414 175.800 -0.049 0.000 1.124 208 F CA 0.049 58.084 58.000 0.058 0.000 1.426 208 F CB -0.716 38.350 39.000 0.109 0.000 1.120 208 F HN 0.140 nan 8.300 nan 0.000 0.583 209 S N 0.085 115.815 115.700 0.050 0.000 3.581 209 S HA -0.002 4.468 4.470 0.000 0.000 0.354 209 S C 0.184 174.373 174.600 -0.685 0.000 1.059 209 S CA 0.477 58.561 58.200 -0.194 0.000 1.060 209 S CB -1.878 61.282 63.200 -0.065 0.000 0.908 209 S HN 0.676 nan 8.310 nan 0.000 0.475 210 A N -0.954 121.663 122.820 -0.338 0.000 2.608 210 A HA 0.702 5.022 4.320 0.000 0.000 0.292 210 A C -0.240 177.314 177.584 -0.051 0.000 1.066 210 A CA -0.431 51.432 52.037 -0.290 0.000 0.676 210 A CB 0.291 19.140 19.000 -0.250 0.000 1.277 210 A HN 0.264 nan 8.150 nan 0.000 0.413 211 Y N 1.494 121.631 120.300 -0.272 0.000 2.206 211 Y HA -0.006 4.544 4.550 0.000 0.000 0.292 211 Y C 1.854 177.484 175.900 -0.449 0.000 1.123 211 Y CA 1.152 59.090 58.100 -0.269 0.000 1.142 211 Y CB 0.164 38.480 38.460 -0.241 0.000 1.006 211 Y HN 0.830 nan 8.280 nan 0.000 0.518 212 S N 0.833 116.003 115.700 -0.883 0.000 2.549 212 S HA 0.290 4.760 4.470 0.000 0.000 0.286 212 S C 0.040 174.172 174.600 -0.780 0.000 1.314 212 S CA -0.152 57.337 58.200 -1.185 0.000 1.062 212 S CB 1.462 63.558 63.200 -1.840 0.000 0.865 212 S HN 0.390 nan 8.310 nan 0.000 0.498 213 A N 3.963 126.386 122.820 -0.661 0.000 2.956 213 A HA 0.579 4.899 4.320 0.000 0.000 0.294 213 A C -0.276 176.804 177.584 -0.840 0.000 0.993 213 A CA -0.667 50.991 52.037 -0.633 0.000 1.032 213 A CB -0.174 18.908 19.000 0.137 0.000 1.129 213 A HN 0.814 nan 8.150 nan 0.000 0.505 214 L N 0.225 120.749 121.223 -1.166 0.000 2.381 214 L HA 0.639 4.979 4.340 0.000 0.000 0.268 214 L C -1.163 175.208 176.870 -0.832 0.000 0.997 214 L CA -0.620 53.819 54.840 -0.668 0.000 0.818 214 L CB 2.077 43.956 42.059 -0.301 0.000 1.310 214 L HN 0.465 nan 8.230 nan 0.000 0.416 215 W N 1.936 123.297 121.300 0.101 0.000 2.802 215 W HA 0.220 4.880 4.660 -0.000 0.000 0.331 215 W C -1.116 175.639 176.519 0.393 0.000 1.021 215 W CA -1.031 56.493 57.345 0.298 0.000 1.259 215 W CB 1.362 31.052 29.460 0.383 0.000 1.323 215 W HN 0.478 nan 8.180 nan 0.000 0.432 216 W N 2.069 123.581 121.300 0.352 0.000 2.161 216 W HA 0.262 4.922 4.660 -0.000 0.000 0.344 216 W C 1.169 177.338 176.519 -0.583 0.000 1.262 216 W CA 0.211 57.587 57.345 0.050 0.000 1.270 216 W CB 0.899 30.364 29.460 0.008 0.000 1.126 216 W HN 0.180 nan 8.180 nan 0.000 0.598 217 S N 2.118 117.483 115.700 -0.558 0.000 2.548 217 S HA 0.153 4.623 4.470 0.000 0.000 0.277 217 S C -1.821 172.494 174.600 -0.474 0.000 1.315 217 S CA -1.097 56.303 58.200 -1.332 0.000 1.050 217 S CB 1.213 63.929 63.200 -0.806 0.000 0.918 217 S HN 0.262 nan 8.310 nan 0.000 0.497 218 P HA -0.239 nan 4.420 nan 0.000 0.219 218 P C 1.257 178.505 177.300 -0.087 0.000 1.151 218 P CA 1.660 64.692 63.100 -0.113 0.000 0.850 218 P CB -0.084 31.606 31.700 -0.018 0.000 0.784 219 N N -1.887 116.758 118.700 -0.092 0.000 2.415 219 N HA 0.035 4.775 4.740 0.000 0.000 0.174 219 N C 0.963 176.394 175.510 -0.132 0.000 1.048 219 N CA 1.357 54.358 53.050 -0.082 0.000 0.895 219 N CB 0.105 38.570 38.487 -0.037 0.000 1.036 219 N HN 0.139 nan 8.380 nan 0.000 0.449 220 G N -0.367 108.366 108.800 -0.110 0.000 2.338 220 G HA2 -0.120 3.840 3.960 0.000 0.000 0.115 220 G HA3 -0.120 3.840 3.960 0.000 0.000 0.115 220 G C 0.075 175.014 174.900 0.064 0.000 1.053 220 G CA 0.248 45.256 45.100 -0.153 0.000 0.733 220 G HN 0.387 nan 8.290 nan 0.000 0.482 221 T N -0.314 114.307 114.554 0.112 0.000 3.182 221 T HA 0.374 4.724 4.350 0.000 0.000 0.244 221 T C 0.375 175.023 174.700 -0.087 0.000 0.981 221 T CA 0.399 62.477 62.100 -0.037 0.000 1.182 221 T CB 0.282 69.058 68.868 -0.153 0.000 1.043 221 T HN 0.167 nan 8.240 nan 0.000 0.424 222 F N 2.109 122.149 119.950 0.151 0.000 2.405 222 F HA 0.571 5.098 4.527 0.000 0.000 0.355 222 F C -0.389 175.522 175.800 0.185 0.000 1.121 222 F CA -1.342 56.787 58.000 0.214 0.000 1.112 222 F CB 1.010 40.295 39.000 0.475 0.000 1.126 222 F HN 0.016 nan 8.300 nan 0.000 0.481 223 L N 4.721 126.067 121.223 0.204 0.000 2.272 223 L HA 0.661 5.001 4.340 0.000 0.000 0.284 223 L C 0.021 176.979 176.870 0.146 0.000 1.045 223 L CA -0.363 54.431 54.840 -0.077 0.000 0.842 223 L CB 0.024 41.762 42.059 -0.534 0.000 1.224 223 L HN 0.636 nan 8.230 nan 0.000 0.430 224 A N 5.100 128.114 122.820 0.323 0.000 2.371 224 A HA 0.575 4.895 4.320 0.000 0.000 0.257 224 A C -1.015 176.684 177.584 0.191 0.000 1.089 224 A CA -0.018 52.099 52.037 0.133 0.000 0.794 224 A CB 0.099 19.319 19.000 0.366 0.000 1.029 224 A HN 0.838 nan 8.150 nan 0.000 0.488 225 Y N -1.734 118.412 120.300 -0.257 0.000 2.638 225 Y HA 0.735 5.285 4.550 0.000 0.000 0.335 225 Y C -0.370 175.452 175.900 -0.130 0.000 1.155 225 Y CA -0.891 57.168 58.100 -0.068 0.000 1.046 225 Y CB 0.792 39.170 38.460 -0.138 0.000 1.303 225 Y HN 0.929 nan 8.280 nan 0.000 0.460 226 A N 1.966 124.973 122.820 0.312 0.000 2.330 226 A HA 0.728 5.048 4.320 0.000 0.000 0.329 226 A C -1.221 176.345 177.584 -0.030 0.000 1.135 226 A CA -0.809 51.274 52.037 0.077 0.000 0.817 226 A CB 1.772 20.825 19.000 0.088 0.000 1.269 226 A HN 0.873 nan 8.150 nan 0.000 0.469 227 Q N 0.719 120.357 119.800 -0.270 0.000 2.337 227 Q HA 0.664 5.004 4.340 0.000 0.000 0.270 227 Q C -2.165 173.576 176.000 -0.433 0.000 1.043 227 Q CA -0.401 55.323 55.803 -0.132 0.000 0.794 227 Q CB 1.236 30.110 28.738 0.226 0.000 1.281 227 Q HN 0.573 nan 8.270 nan 0.000 0.446 228 F N 2.210 122.287 119.950 0.211 0.000 2.520 228 F HA 0.448 4.975 4.527 0.000 0.000 0.322 228 F C 0.079 176.044 175.800 0.275 0.000 1.103 228 F CA -0.970 57.131 58.000 0.168 0.000 0.926 228 F CB 1.742 40.754 39.000 0.019 0.000 1.154 228 F HN 0.480 nan 8.300 nan 0.000 0.453 229 N N 1.866 120.788 118.700 0.371 0.000 2.479 229 N HA 0.230 4.970 4.740 0.000 0.000 0.261 229 N C -0.633 175.043 175.510 0.276 0.000 0.979 229 N CA -0.299 52.925 53.050 0.290 0.000 0.930 229 N CB 0.967 39.572 38.487 0.196 0.000 1.172 229 N HN 0.516 nan 8.380 nan 0.000 0.499 230 D N 1.454 122.033 120.400 0.298 0.000 2.368 230 D HA 0.105 4.745 4.640 0.000 0.000 0.218 230 D C 1.086 177.492 176.300 0.177 0.000 1.112 230 D CA 0.260 54.414 54.000 0.257 0.000 0.834 230 D CB 0.461 41.471 40.800 0.350 0.000 0.953 230 D HN 0.498 nan 8.370 nan 0.000 0.505 231 T N 0.256 114.898 114.554 0.147 0.000 2.665 231 T HA -0.177 4.173 4.350 0.000 0.000 0.268 231 T C 1.529 176.281 174.700 0.086 0.000 1.035 231 T CA 1.194 63.356 62.100 0.104 0.000 1.151 231 T CB 0.025 68.945 68.868 0.087 0.000 0.862 231 T HN 0.289 nan 8.240 nan 0.000 0.438 232 E N 0.480 120.731 120.200 0.085 0.000 2.479 232 E HA 0.111 4.461 4.350 0.000 0.000 0.193 232 E C -0.106 176.536 176.600 0.070 0.000 1.049 232 E CA -0.172 56.268 56.400 0.067 0.000 0.870 232 E CB 0.366 30.100 29.700 0.057 0.000 0.944 232 E HN 0.253 nan 8.360 nan 0.000 0.492 233 V N 4.047 124.014 119.914 0.089 0.000 2.479 233 V HA 0.050 4.170 4.120 0.000 0.000 0.281 233 V C -2.097 174.044 176.094 0.078 0.000 1.031 233 V CA -1.199 61.154 62.300 0.089 0.000 1.038 233 V CB 0.024 31.914 31.823 0.112 0.000 0.981 233 V HN 0.031 nan 8.190 nan 0.000 0.478 234 P HA 0.313 nan 4.420 nan 0.000 0.275 234 P C -0.544 176.783 177.300 0.046 0.000 1.227 234 P CA -0.388 62.741 63.100 0.048 0.000 0.781 234 P CB 0.517 32.242 31.700 0.042 0.000 0.906 235 L N 2.711 123.944 121.223 0.017 0.000 2.371 235 L HA 0.331 4.671 4.340 0.000 0.000 0.272 235 L C 0.711 177.535 176.870 -0.076 0.000 1.124 235 L CA -0.758 54.076 54.840 -0.011 0.000 0.816 235 L CB 0.185 42.232 42.059 -0.020 0.000 1.129 235 L HN 0.304 nan 8.230 nan 0.000 0.448 236 I N 2.246 122.725 120.570 -0.151 0.000 2.395 236 I HA 0.189 4.359 4.170 0.000 0.000 0.289 236 I C -0.201 175.781 176.117 -0.225 0.000 1.023 236 I CA 0.203 61.322 61.300 -0.302 0.000 1.350 236 I CB 0.673 38.231 38.000 -0.738 0.000 1.409 236 I HN 0.568 nan 8.210 nan 0.000 0.507 237 E N 7.393 127.479 120.200 -0.190 0.000 2.187 237 E HA 0.480 4.830 4.350 0.000 0.000 0.268 237 E C -1.748 174.797 176.600 -0.091 0.000 0.896 237 E CA -0.570 55.723 56.400 -0.178 0.000 0.766 237 E CB 1.925 31.548 29.700 -0.130 0.000 1.142 237 E HN 0.560 nan 8.360 nan 0.000 0.408 238 Y N -1.597 118.628 120.300 -0.126 0.000 2.597 238 Y HA 0.518 5.068 4.550 0.000 0.000 0.340 238 Y C -0.715 175.126 175.900 -0.099 0.000 1.097 238 Y CA -1.327 56.707 58.100 -0.110 0.000 1.037 238 Y CB 0.777 39.179 38.460 -0.096 0.000 1.305 238 Y HN 0.176 nan 8.280 nan 0.000 0.463 239 S N 2.263 117.980 115.700 0.028 0.000 2.548 239 S HA 0.410 4.880 4.470 0.000 0.000 0.277 239 S C -1.278 173.179 174.600 -0.239 0.000 1.315 239 S CA -0.307 57.752 58.200 -0.236 0.000 1.050 239 S CB 0.140 63.055 63.200 -0.474 0.000 0.918 239 S HN 0.542 nan 8.310 nan 0.000 0.497 240 F N 2.444 122.136 119.950 -0.430 0.000 2.477 240 F HA 0.421 4.948 4.527 0.000 0.000 0.335 240 F C -0.139 175.423 175.800 -0.396 0.000 1.130 240 F CA -0.796 57.032 58.000 -0.285 0.000 0.948 240 F CB 0.876 39.834 39.000 -0.071 0.000 1.154 240 F HN 0.657 nan 8.300 nan 0.000 0.439 241 Y N 2.611 122.763 120.300 -0.246 0.000 2.397 241 Y HA 0.137 4.687 4.550 0.000 0.000 0.292 241 Y C 1.619 177.466 175.900 -0.088 0.000 1.115 241 Y CA 0.974 58.991 58.100 -0.138 0.000 1.208 241 Y CB -0.452 37.906 38.460 -0.169 0.000 1.046 241 Y HN 0.722 nan 8.280 nan 0.000 0.552 242 S N -0.107 115.537 115.700 -0.093 0.000 3.633 242 S HA -0.264 4.206 4.470 0.000 0.000 0.637 242 S C -0.307 174.336 174.600 0.073 0.000 2.289 242 S CA 0.082 58.344 58.200 0.104 0.000 2.476 242 S CB -1.318 62.034 63.200 0.252 0.000 0.330 242 S HN 0.585 nan 8.310 nan 0.000 1.787 243 D N 1.322 121.782 120.400 0.099 0.000 2.488 243 D HA 0.054 4.694 4.640 0.000 0.000 0.238 243 D C 1.490 177.819 176.300 0.048 0.000 1.138 243 D CA 0.889 54.928 54.000 0.065 0.000 0.873 243 D CB 0.701 41.541 40.800 0.067 0.000 1.183 243 D HN 0.614 nan 8.370 nan 0.000 0.458 244 E N 1.879 122.095 120.200 0.027 0.000 2.271 244 E HA -0.334 4.016 4.350 0.000 0.000 0.209 244 E C 1.552 178.162 176.600 0.016 0.000 1.046 244 E CA 1.910 58.318 56.400 0.013 0.000 0.840 244 E CB 0.047 29.747 29.700 0.001 0.000 0.738 244 E HN 0.557 nan 8.360 nan 0.000 0.470 245 S N -0.264 115.452 115.700 0.026 0.000 2.515 245 S HA -0.042 4.428 4.470 0.000 0.000 0.231 245 S C 1.058 175.681 174.600 0.039 0.000 0.987 245 S CA -0.021 58.196 58.200 0.028 0.000 0.936 245 S CB -0.054 63.164 63.200 0.031 0.000 0.766 245 S HN 0.244 nan 8.310 nan 0.000 0.528 246 L N 2.340 123.595 121.223 0.053 0.000 2.385 246 L HA 0.173 4.513 4.340 0.000 0.000 0.281 246 L C 1.581 178.484 176.870 0.055 0.000 1.106 246 L CA -0.087 54.797 54.840 0.072 0.000 0.856 246 L CB 1.008 43.125 42.059 0.097 0.000 1.186 246 L HN 0.413 nan 8.230 nan 0.000 0.453 247 Q N 4.007 123.845 119.800 0.063 0.000 2.046 247 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 247 Q C -0.502 175.424 176.000 -0.122 0.000 0.975 247 Q CA 1.421 57.213 55.803 -0.019 0.000 0.836 247 Q CB 0.172 28.933 28.738 0.037 0.000 0.896 247 Q HN 0.585 nan 8.270 nan 0.000 0.428 248 Y N 1.381 121.695 120.300 0.023 0.000 2.331 248 Y HA 0.344 4.894 4.550 0.000 0.000 0.338 248 Y C -1.978 173.936 175.900 0.023 0.000 0.976 248 Y CA -2.910 55.201 58.100 0.019 0.000 1.137 248 Y CB 1.156 39.619 38.460 0.006 0.000 1.172 248 Y HN 0.221 nan 8.280 nan 0.000 0.478 249 P HA -0.001 nan 4.420 nan 0.000 0.268 249 P C -0.585 176.736 177.300 0.034 0.000 1.205 249 P CA -0.287 62.847 63.100 0.056 0.000 0.771 249 P CB 1.013 32.703 31.700 -0.018 0.000 0.858 250 K N 1.191 121.602 120.400 0.019 0.000 2.185 250 K HA 0.276 4.596 4.320 0.000 0.000 0.271 250 K C -0.395 176.170 176.600 -0.059 0.000 1.013 250 K CA -0.268 56.020 56.287 0.002 0.000 0.943 250 K CB 0.459 32.978 32.500 0.032 0.000 0.998 250 K HN 0.351 nan 8.250 nan 0.000 0.468 251 T N 2.636 117.140 114.554 -0.083 0.000 2.749 251 T HA 0.240 4.590 4.350 0.000 0.000 0.287 251 T C -0.589 173.997 174.700 -0.190 0.000 0.970 251 T CA -0.654 61.363 62.100 -0.138 0.000 0.980 251 T CB 1.188 69.987 68.868 -0.114 0.000 0.924 251 T HN 0.253 nan 8.240 nan 0.000 0.456 252 V N 5.125 124.841 119.914 -0.331 0.000 2.546 252 V HA 0.456 4.576 4.120 0.000 0.000 0.284 252 V C 0.340 176.194 176.094 -0.400 0.000 1.050 252 V CA -0.556 61.496 62.300 -0.413 0.000 0.981 252 V CB 1.073 32.493 31.823 -0.672 0.000 0.990 252 V HN 0.724 nan 8.190 nan 0.000 0.474 253 R N 3.243 123.617 120.500 -0.211 0.000 2.451 253 R HA 0.721 5.062 4.340 0.000 0.000 0.307 253 R C -1.663 174.624 176.300 -0.022 0.000 0.965 253 R CA -0.501 55.520 56.100 -0.131 0.000 0.865 253 R CB 2.159 32.410 30.300 -0.082 0.000 1.174 253 R HN 0.531 nan 8.270 nan 0.000 0.455 254 V N 3.666 123.571 119.914 -0.015 0.000 2.588 254 V HA 0.381 4.501 4.120 0.000 0.000 0.304 254 V C -2.387 173.747 176.094 0.067 0.000 1.042 254 V CA -2.595 59.760 62.300 0.091 0.000 0.877 254 V CB 2.137 34.005 31.823 0.076 0.000 0.996 254 V HN 0.606 nan 8.190 nan 0.000 0.425 255 P HA 0.168 nan 4.420 nan 0.000 0.265 255 P C -1.292 176.080 177.300 0.121 0.000 1.222 255 P CA 0.484 63.667 63.100 0.139 0.000 0.767 255 P CB -0.247 31.576 31.700 0.206 0.000 0.801 256 Y N 6.219 126.468 120.300 -0.085 0.000 2.307 256 Y HA 0.373 4.923 4.550 -0.000 0.000 0.323 256 Y C -2.664 173.177 175.900 -0.098 0.000 1.100 256 Y CA -2.748 55.240 58.100 -0.186 0.000 1.140 256 Y CB 2.120 40.356 38.460 -0.374 0.000 1.159 256 Y HN 0.293 nan 8.280 nan 0.000 0.436 257 P HA 0.242 nan 4.420 nan 0.000 0.291 257 P C -1.165 176.179 177.300 0.074 0.000 1.340 257 P CA -0.204 62.923 63.100 0.046 0.000 0.799 257 P CB 1.295 32.997 31.700 0.004 0.000 0.917 258 K N 1.983 122.507 120.400 0.208 0.000 2.102 258 K HA 0.507 4.827 4.320 0.000 0.000 0.244 258 K C 0.546 177.239 176.600 0.154 0.000 1.021 258 K CA -0.755 55.670 56.287 0.231 0.000 0.913 258 K CB 0.534 33.185 32.500 0.253 0.000 1.062 258 K HN 0.429 nan 8.250 nan 0.000 0.485 259 A N 0.954 123.890 122.820 0.194 0.000 2.563 259 A HA 0.236 4.556 4.320 0.000 0.000 0.256 259 A C 1.230 178.847 177.584 0.056 0.000 1.056 259 A CA 1.110 53.246 52.037 0.165 0.000 0.775 259 A CB -1.408 17.764 19.000 0.287 0.000 0.973 259 A HN 0.914 nan 8.150 nan 0.000 0.516 260 G N 1.118 109.939 108.800 0.036 0.000 2.225 260 G HA2 0.102 4.062 3.960 0.000 0.000 0.254 260 G HA3 0.102 4.062 3.960 0.000 0.000 0.254 260 G C 0.752 175.661 174.900 0.016 0.000 0.988 260 G CA 0.726 45.823 45.100 -0.004 0.000 0.625 260 G HN 2.193 nan 8.290 nan 0.000 0.527 261 A N -0.189 122.656 122.820 0.041 0.000 2.292 261 A HA 0.685 5.005 4.320 0.000 0.000 0.265 261 A C 0.897 178.506 177.584 0.042 0.000 1.133 261 A CA 0.462 52.526 52.037 0.045 0.000 0.807 261 A CB 0.432 19.472 19.000 0.067 0.000 1.102 261 A HN 1.172 nan 8.150 nan 0.000 0.502 262 V N 2.534 122.474 119.914 0.043 0.000 2.446 262 V HA 0.033 4.153 4.120 0.000 0.000 0.276 262 V C 0.230 176.358 176.094 0.057 0.000 1.030 262 V CA -0.248 62.078 62.300 0.043 0.000 1.033 262 V CB -0.390 31.460 31.823 0.044 0.000 0.993 262 V HN 0.762 nan 8.190 nan 0.000 0.477 263 N N 6.815 125.547 118.700 0.053 0.000 2.483 263 N HA 0.383 5.123 4.740 0.000 0.000 0.269 263 N C -2.278 173.296 175.510 0.106 0.000 1.209 263 N CA -1.411 51.688 53.050 0.080 0.000 0.969 263 N CB 0.616 39.150 38.487 0.078 0.000 1.173 263 N HN 0.395 nan 8.380 nan 0.000 0.475 264 P HA 0.070 nan 4.420 nan 0.000 0.272 264 P C -0.315 177.120 177.300 0.225 0.000 1.223 264 P CA -0.148 63.088 63.100 0.228 0.000 0.784 264 P CB 0.315 32.207 31.700 0.319 0.000 0.923 265 T N -1.592 113.078 114.554 0.194 0.000 2.944 265 T HA 0.578 4.928 4.350 0.000 0.000 0.284 265 T C -0.368 174.438 174.700 0.177 0.000 1.010 265 T CA -0.847 61.326 62.100 0.121 0.000 1.025 265 T CB 1.467 70.380 68.868 0.074 0.000 1.079 265 T HN 0.324 nan 8.240 nan 0.000 0.516 266 V N 0.981 120.973 119.914 0.130 0.000 2.760 266 V HA 0.663 4.783 4.120 0.000 0.000 0.309 266 V C -1.400 174.775 176.094 0.135 0.000 1.077 266 V CA -0.818 61.530 62.300 0.080 0.000 0.910 266 V CB 1.927 33.792 31.823 0.070 0.000 1.008 266 V HN 1.047 nan 8.190 nan 0.000 0.424 267 K N 5.137 125.562 120.400 0.042 0.000 2.267 267 K HA 0.601 4.921 4.320 0.000 0.000 0.246 267 K C -1.641 174.914 176.600 -0.075 0.000 0.954 267 K CA -0.526 55.757 56.287 -0.006 0.000 0.824 267 K CB 2.736 35.207 32.500 -0.049 0.000 1.167 267 K HN 0.569 nan 8.250 nan 0.000 0.431 268 F N 1.835 121.541 119.950 -0.407 0.000 2.508 268 F HA 0.582 5.109 4.527 0.000 0.000 0.325 268 F C -1.350 173.936 175.800 -0.856 0.000 1.090 268 F CA -0.694 57.041 58.000 -0.442 0.000 0.945 268 F CB 0.924 39.789 39.000 -0.224 0.000 1.156 268 F HN 0.398 nan 8.300 nan 0.000 0.463 269 F N 3.304 122.479 119.950 -1.292 0.000 2.626 269 F HA 0.761 5.288 4.527 0.000 0.000 0.311 269 F C -1.041 174.029 175.800 -1.216 0.000 1.088 269 F CA -1.056 56.291 58.000 -1.088 0.000 0.949 269 F CB 2.145 40.418 39.000 -1.211 0.000 1.322 269 F HN 0.197 nan 8.300 nan 0.000 0.461 270 V N 1.835 121.478 119.914 -0.451 0.000 2.925 270 V HA 0.768 4.888 4.120 0.000 0.000 0.311 270 V C -1.379 174.768 176.094 0.088 0.000 1.104 270 V CA -0.929 61.203 62.300 -0.282 0.000 0.954 270 V CB 2.186 33.636 31.823 -0.621 0.000 1.022 270 V HN 0.604 nan 8.190 nan 0.000 0.427 271 V N 2.966 123.036 119.914 0.260 0.000 2.733 271 V HA 0.514 4.634 4.120 0.000 0.000 0.306 271 V C -0.695 175.528 176.094 0.215 0.000 1.084 271 V CA -0.560 61.900 62.300 0.267 0.000 0.905 271 V CB 2.081 34.002 31.823 0.163 0.000 1.010 271 V HN 0.984 nan 8.190 nan 0.000 0.424 272 N N 3.894 122.628 118.700 0.057 0.000 2.399 272 N HA 0.053 4.793 4.740 0.000 0.000 0.259 272 N C 1.195 176.597 175.510 -0.179 0.000 1.160 272 N CA 0.701 53.520 53.050 -0.386 0.000 0.946 272 N CB 1.744 39.971 38.487 -0.434 0.000 1.156 272 N HN 0.944 nan 8.380 nan 0.000 0.489 273 T N 0.392 114.866 114.554 -0.134 0.000 3.023 273 T HA -0.045 4.305 4.350 0.000 0.000 0.266 273 T C 0.931 175.607 174.700 -0.040 0.000 1.093 273 T CA 0.724 62.814 62.100 -0.017 0.000 1.129 273 T CB 0.209 69.174 68.868 0.163 0.000 0.899 273 T HN 0.289 nan 8.240 nan 0.000 0.491 274 D N 2.735 123.081 120.400 -0.089 0.000 2.084 274 D HA -0.027 4.613 4.640 0.000 0.000 0.199 274 D C 1.556 177.805 176.300 -0.086 0.000 0.981 274 D CA 1.603 55.558 54.000 -0.074 0.000 0.841 274 D CB -0.662 40.088 40.800 -0.084 0.000 0.997 274 D HN 0.596 nan 8.370 nan 0.000 0.454 275 S N 0.939 116.581 115.700 -0.095 0.000 4.051 275 S HA 0.201 4.671 4.470 0.000 0.000 0.215 275 S C -0.101 174.443 174.600 -0.094 0.000 1.289 275 S CA -0.473 57.684 58.200 -0.072 0.000 0.907 275 S CB -0.552 62.626 63.200 -0.037 0.000 1.603 275 S HN 0.042 nan 8.310 nan 0.000 0.453 276 L N 3.260 124.391 121.223 -0.153 0.000 2.324 276 L HA 0.426 4.766 4.340 0.000 0.000 0.274 276 L C 0.279 176.961 176.870 -0.313 0.000 1.012 276 L CA -0.008 54.683 54.840 -0.248 0.000 0.859 276 L CB 1.436 43.278 42.059 -0.363 0.000 1.224 276 L HN 0.618 nan 8.230 nan 0.000 0.429 277 S N 1.409 117.000 115.700 -0.183 0.000 2.571 277 S HA 0.002 4.472 4.470 0.000 0.000 0.297 277 S C 1.435 175.948 174.600 -0.144 0.000 1.234 277 S CA 0.336 58.464 58.200 -0.119 0.000 1.120 277 S CB 0.239 63.415 63.200 -0.041 0.000 0.923 277 S HN 0.775 nan 8.310 nan 0.000 0.504 278 S N 3.972 119.609 115.700 -0.104 0.000 2.555 278 S HA -0.025 4.446 4.470 0.000 0.000 0.230 278 S C 1.326 176.019 174.600 0.155 0.000 0.978 278 S CA 0.581 58.846 58.200 0.108 0.000 0.934 278 S CB -0.099 63.219 63.200 0.196 0.000 0.766 278 S HN 0.593 nan 8.310 nan 0.000 0.533 279 V N 1.453 121.413 119.914 0.075 0.000 2.581 279 V HA 0.159 4.279 4.120 0.000 0.000 0.240 279 V C 1.325 177.459 176.094 0.067 0.000 1.054 279 V CA 1.166 63.508 62.300 0.069 0.000 1.076 279 V CB -0.665 31.183 31.823 0.041 0.000 0.748 279 V HN 0.746 nan 8.190 nan 0.000 0.474 280 T N -1.485 113.098 114.554 0.049 0.000 2.924 280 T HA 0.434 4.784 4.350 0.000 0.000 0.291 280 T C -0.377 174.361 174.700 0.063 0.000 1.045 280 T CA -0.773 61.352 62.100 0.042 0.000 1.015 280 T CB 1.382 70.259 68.868 0.016 0.000 1.103 280 T HN 0.115 nan 8.240 nan 0.000 0.496 281 N N 1.232 119.974 118.700 0.069 0.000 2.356 281 N HA 0.278 5.018 4.740 0.000 0.000 0.252 281 N C 0.189 175.752 175.510 0.088 0.000 1.241 281 N CA 0.081 53.209 53.050 0.130 0.000 0.861 281 N CB 0.284 38.814 38.487 0.072 0.000 1.075 281 N HN 0.977 nan 8.380 nan 0.000 0.461 282 A N 1.809 124.688 122.820 0.098 0.000 2.401 282 A HA 0.240 4.560 4.320 0.000 0.000 0.259 282 A C 0.776 178.398 177.584 0.062 0.000 1.103 282 A CA -0.260 51.804 52.037 0.045 0.000 0.789 282 A CB 0.251 19.255 19.000 0.006 0.000 1.035 282 A HN 0.566 nan 8.150 nan 0.000 0.491 283 T N 1.380 115.972 114.554 0.063 0.000 2.909 283 T HA 0.502 4.852 4.350 0.000 0.000 0.289 283 T C 0.022 174.788 174.700 0.110 0.000 1.005 283 T CA -0.139 62.011 62.100 0.084 0.000 1.084 283 T CB 0.142 69.067 68.868 0.095 0.000 0.975 283 T HN 0.585 nan 8.240 nan 0.000 0.509 284 S N 4.382 120.152 115.700 0.117 0.000 2.605 284 S HA 0.498 4.968 4.470 0.000 0.000 0.308 284 S C -0.620 174.135 174.600 0.260 0.000 1.113 284 S CA -0.784 57.508 58.200 0.154 0.000 1.049 284 S CB 0.703 63.922 63.200 0.032 0.000 1.001 284 S HN 0.607 nan 8.310 nan 0.000 0.480 285 I N 3.268 123.997 120.570 0.266 0.000 2.337 285 I HA 0.235 4.405 4.170 0.000 0.000 0.291 285 I C 0.653 176.858 176.117 0.147 0.000 1.046 285 I CA -0.234 61.219 61.300 0.256 0.000 1.324 285 I CB 0.652 38.867 38.000 0.358 0.000 1.409 285 I HN 0.707 nan 8.210 nan 0.000 0.494 286 Q N 6.639 126.500 119.800 0.102 0.000 2.293 286 Q HA 0.346 4.686 4.340 0.000 0.000 0.263 286 Q C -0.756 175.155 176.000 -0.147 0.000 1.002 286 Q CA -0.296 55.350 55.803 -0.261 0.000 0.910 286 Q CB 0.755 29.293 28.738 -0.334 0.000 1.185 286 Q HN 0.536 nan 8.270 nan 0.000 0.401 287 I N 4.953 125.430 120.570 -0.156 0.000 2.301 287 I HA 0.145 4.315 4.170 0.000 0.000 0.292 287 I C 0.677 176.757 176.117 -0.061 0.000 1.046 287 I CA -0.542 60.737 61.300 -0.035 0.000 1.282 287 I CB 0.991 39.014 38.000 0.038 0.000 1.409 287 I HN 0.686 nan 8.210 nan 0.000 0.484 288 T N 3.127 117.613 114.554 -0.113 0.000 2.788 288 T HA 0.608 4.958 4.350 0.000 0.000 0.287 288 T C 0.265 174.755 174.700 -0.351 0.000 1.007 288 T CA -0.893 61.087 62.100 -0.199 0.000 1.005 288 T CB 1.396 70.152 68.868 -0.187 0.000 1.012 288 T HN 0.594 nan 8.240 nan 0.000 0.530 289 A N 1.504 123.925 122.820 -0.665 0.000 2.302 289 A HA 0.684 5.004 4.320 0.000 0.000 0.285 289 A C -2.326 174.782 177.584 -0.794 0.000 1.105 289 A CA -1.851 49.410 52.037 -1.293 0.000 0.816 289 A CB -0.614 17.207 19.000 -1.964 0.000 1.067 289 A HN 0.710 nan 8.150 nan 0.000 0.489 290 P HA 0.219 nan 4.420 nan 0.000 0.270 290 P C 0.825 177.911 177.300 -0.356 0.000 1.223 290 P CA 0.511 63.369 63.100 -0.404 0.000 0.785 290 P CB 0.622 32.149 31.700 -0.288 0.000 0.923 291 A N 1.678 124.362 122.820 -0.227 0.000 1.940 291 A HA -0.189 4.131 4.320 0.000 0.000 0.219 291 A C 2.067 179.549 177.584 -0.169 0.000 1.176 291 A CA 2.249 54.176 52.037 -0.183 0.000 0.631 291 A CB -1.789 17.137 19.000 -0.122 0.000 0.814 291 A HN 0.623 nan 8.150 nan 0.000 0.446 292 S N -1.195 114.426 115.700 -0.131 0.000 2.469 292 S HA -0.090 4.381 4.470 0.000 0.000 0.238 292 S C 1.724 176.252 174.600 -0.121 0.000 0.998 292 S CA 1.493 59.640 58.200 -0.089 0.000 0.957 292 S CB -0.282 62.937 63.200 0.031 0.000 0.764 292 S HN 0.397 nan 8.310 nan 0.000 0.514 293 M N 1.058 120.529 119.600 -0.215 0.000 2.429 293 M HA 0.347 4.827 4.480 0.000 0.000 0.265 293 M C 1.933 178.009 176.300 -0.372 0.000 1.120 293 M CA 0.774 55.896 55.300 -0.296 0.000 1.173 293 M CB -1.220 31.087 32.600 -0.488 0.000 1.343 293 M HN 0.317 nan 8.290 nan 0.000 0.464 294 L N -0.228 120.744 121.223 -0.417 0.000 2.549 294 L HA -0.124 4.216 4.340 0.000 0.000 0.229 294 L C 2.269 179.077 176.870 -0.102 0.000 1.158 294 L CA 0.309 54.994 54.840 -0.259 0.000 0.842 294 L CB -0.757 41.155 42.059 -0.246 0.000 0.952 294 L HN 0.165 nan 8.230 nan 0.000 0.452 295 I N -0.384 120.122 120.570 -0.106 0.000 2.394 295 I HA -0.022 4.148 4.170 0.000 0.000 0.251 295 I C 1.301 177.395 176.117 -0.039 0.000 1.136 295 I CA 0.851 62.108 61.300 -0.071 0.000 1.425 295 I CB 0.007 37.954 38.000 -0.088 0.000 1.079 295 I HN 0.145 nan 8.210 nan 0.000 0.425 296 G N -1.504 107.286 108.800 -0.018 0.000 3.222 296 G HA2 0.280 4.240 3.960 0.000 0.000 0.263 296 G HA3 0.280 4.240 3.960 0.000 0.000 0.263 296 G C -1.495 173.447 174.900 0.070 0.000 1.312 296 G CA -0.512 44.592 45.100 0.005 0.000 0.934 296 G HN -0.079 nan 8.290 nan 0.000 0.577 297 D N 1.023 121.424 120.400 0.001 0.000 2.350 297 D HA 0.414 5.054 4.640 0.000 0.000 0.249 297 D C -0.007 176.222 176.300 -0.118 0.000 1.119 297 D CA 0.387 54.337 54.000 -0.083 0.000 0.886 297 D CB 0.718 41.428 40.800 -0.149 0.000 1.195 297 D HN 0.496 nan 8.370 nan 0.000 0.437 298 H N -0.227 118.698 119.070 -0.240 0.000 3.016 298 H HA 0.423 4.979 4.556 0.000 0.000 0.362 298 H C -1.338 173.873 175.328 -0.196 0.000 1.233 298 H CA -0.782 55.139 56.048 -0.212 0.000 1.124 298 H CB 0.341 30.117 29.762 0.023 0.000 1.850 298 H HN 0.257 nan 8.280 nan 0.000 0.549 299 Y N 0.371 120.863 120.300 0.318 0.000 2.562 299 Y HA 0.393 4.943 4.550 0.000 0.000 0.343 299 Y C -0.168 175.919 175.900 0.311 0.000 1.025 299 Y CA -1.309 56.961 58.100 0.284 0.000 1.082 299 Y CB 1.691 40.184 38.460 0.056 0.000 1.264 299 Y HN 0.460 nan 8.280 nan 0.000 0.478 300 L N 2.870 124.305 121.223 0.353 0.000 2.260 300 L HA 0.376 4.716 4.340 0.000 0.000 0.289 300 L C 0.331 177.202 176.870 0.001 0.000 1.057 300 L CA -0.342 54.369 54.840 -0.214 0.000 0.811 300 L CB 0.302 42.117 42.059 -0.407 0.000 1.184 300 L HN 0.991 nan 8.230 nan 0.000 0.429 301 C N 1.247 120.488 119.300 -0.099 0.000 3.183 301 C HA 0.523 4.983 4.460 0.000 0.000 0.285 301 C C 0.192 175.244 174.990 0.103 0.000 1.313 301 C CA -0.505 58.508 59.018 -0.010 0.000 1.711 301 C CB -0.808 26.927 27.740 -0.007 0.000 2.135 301 C HN 0.841 nan 8.230 nan 0.000 0.651 302 D N 0.050 120.422 120.400 -0.048 0.000 2.769 302 D HA 0.412 5.052 4.640 0.000 0.000 0.219 302 D C -1.902 174.112 176.300 -0.477 0.000 1.245 302 D CA 0.107 54.028 54.000 -0.131 0.000 0.801 302 D CB 2.786 43.505 40.800 -0.136 0.000 1.598 302 D HN 0.031 nan 8.370 nan 0.000 0.485 303 V N 2.537 122.061 119.914 -0.650 0.000 2.524 303 V HA 0.517 4.637 4.120 0.000 0.000 0.297 303 V C -0.471 175.208 176.094 -0.692 0.000 1.035 303 V CA -0.382 61.312 62.300 -1.009 0.000 0.867 303 V CB 1.877 32.523 31.823 -1.962 0.000 1.004 303 V HN 0.619 nan 8.190 nan 0.000 0.426 304 T N 3.341 117.602 114.554 -0.489 0.000 2.928 304 T HA 0.430 4.780 4.350 0.000 0.000 0.296 304 T C -0.890 173.690 174.700 -0.199 0.000 1.000 304 T CA -0.487 61.501 62.100 -0.187 0.000 0.989 304 T CB 1.100 69.940 68.868 -0.047 0.000 1.005 304 T HN 0.504 nan 8.240 nan 0.000 0.442 305 W N 1.648 122.924 121.300 -0.040 0.000 2.251 305 W HA 0.540 5.200 4.660 -0.000 0.000 0.329 305 W C 1.019 177.438 176.519 -0.167 0.000 1.234 305 W CA -0.351 56.958 57.345 -0.061 0.000 1.228 305 W CB 0.722 30.224 29.460 0.069 0.000 1.135 305 W HN 0.847 nan 8.180 nan 0.000 0.576 306 A N 1.201 123.946 122.820 -0.125 0.000 1.993 306 A HA 0.196 4.516 4.320 0.000 0.000 0.202 306 A C 1.008 178.571 177.584 -0.035 0.000 1.461 306 A CA 1.355 53.103 52.037 -0.481 0.000 0.824 306 A CB -0.517 17.748 19.000 -1.226 0.000 1.024 306 A HN 0.526 nan 8.150 nan 0.000 0.507 307 T N -4.850 109.761 114.554 0.095 0.000 2.619 307 T HA 0.350 4.700 4.350 0.000 0.000 0.244 307 T C 0.500 175.358 174.700 0.263 0.000 0.893 307 T CA -0.170 62.025 62.100 0.158 0.000 1.093 307 T CB 0.494 69.433 68.868 0.119 0.000 1.567 307 T HN -0.019 nan 8.240 nan 0.000 0.549 308 Q N 0.235 120.169 119.800 0.224 0.000 2.354 308 Q HA 0.224 4.564 4.340 0.000 0.000 0.203 308 Q C 0.801 177.055 176.000 0.424 0.000 0.933 308 Q CA 0.980 56.931 55.803 0.246 0.000 0.901 308 Q CB 0.278 29.122 28.738 0.178 0.000 1.007 308 Q HN 0.808 nan 8.270 nan 0.000 0.495 309 E N -0.278 120.142 120.200 0.367 0.000 2.759 309 E HA 0.212 4.562 4.350 0.000 0.000 0.220 309 E C -0.226 176.509 176.600 0.226 0.000 0.974 309 E CA -0.126 56.440 56.400 0.277 0.000 1.148 309 E CB 1.295 31.091 29.700 0.161 0.000 1.059 309 E HN -0.089 nan 8.360 nan 0.000 0.493 310 R N 1.539 122.233 120.500 0.323 0.000 2.575 310 R HA 0.609 4.949 4.340 0.000 0.000 0.293 310 R C -1.630 174.684 176.300 0.023 0.000 0.983 310 R CA -0.477 55.717 56.100 0.155 0.000 0.887 310 R CB 1.454 31.755 30.300 0.002 0.000 1.184 310 R HN 0.043 nan 8.270 nan 0.000 0.445 311 I N 2.167 122.635 120.570 -0.171 0.000 2.802 311 I HA 0.411 4.581 4.170 0.000 0.000 0.298 311 I C -1.114 174.731 176.117 -0.454 0.000 1.176 311 I CA -0.516 60.450 61.300 -0.556 0.000 1.025 311 I CB 2.503 39.800 38.000 -1.172 0.000 1.243 311 I HN 0.815 nan 8.210 nan 0.000 0.424 312 S N 6.623 122.030 115.700 -0.489 0.000 2.503 312 S HA 0.836 5.306 4.470 0.000 0.000 0.301 312 S C -1.192 173.117 174.600 -0.486 0.000 1.087 312 S CA -0.697 57.283 58.200 -0.366 0.000 1.042 312 S CB 2.079 65.165 63.200 -0.191 0.000 1.043 312 S HN 0.392 nan 8.310 nan 0.000 0.489 313 L N 1.817 122.785 121.223 -0.425 0.000 2.408 313 L HA 0.519 4.859 4.340 0.000 0.000 0.268 313 L C -0.517 176.109 176.870 -0.407 0.000 0.986 313 L CA -0.195 54.309 54.840 -0.560 0.000 0.820 313 L CB 2.228 43.941 42.059 -0.577 0.000 1.303 313 L HN 0.804 nan 8.230 nan 0.000 0.411 314 Q N 2.118 121.608 119.800 -0.517 0.000 2.331 314 Q HA 0.450 4.790 4.340 0.000 0.000 0.267 314 Q C -1.634 174.105 176.000 -0.435 0.000 1.006 314 Q CA -0.547 55.067 55.803 -0.316 0.000 0.818 314 Q CB 2.138 30.758 28.738 -0.197 0.000 1.276 314 Q HN 0.484 nan 8.270 nan 0.000 0.450 315 W N 2.467 123.746 121.300 -0.035 0.000 2.639 315 W HA 0.668 5.329 4.660 0.000 0.000 0.347 315 W C -0.590 175.982 176.519 0.088 0.000 1.067 315 W CA -0.549 56.819 57.345 0.038 0.000 1.218 315 W CB 1.221 30.677 29.460 -0.007 0.000 1.393 315 W HN 0.343 nan 8.180 nan 0.000 0.557 316 L N 2.792 124.254 121.223 0.397 0.000 2.476 316 L HA 0.456 4.796 4.340 0.000 0.000 0.269 316 L C 0.121 177.173 176.870 0.304 0.000 0.965 316 L CA -1.007 54.028 54.840 0.325 0.000 0.845 316 L CB 1.363 43.615 42.059 0.321 0.000 1.259 316 L HN 0.447 nan 8.230 nan 0.000 0.403 317 R N 1.926 122.574 120.500 0.246 0.000 2.756 317 R HA 0.021 4.361 4.340 0.000 0.000 0.264 317 R C 1.073 177.417 176.300 0.074 0.000 1.026 317 R CA 0.112 56.296 56.100 0.139 0.000 1.121 317 R CB 0.655 31.035 30.300 0.133 0.000 0.999 317 R HN 0.584 nan 8.270 nan 0.000 0.449 318 R N 1.948 122.403 120.500 -0.075 0.000 2.159 318 R HA -0.085 4.255 4.340 0.000 0.000 0.237 318 R C 0.231 176.575 176.300 0.074 0.000 1.131 318 R CA 1.157 57.208 56.100 -0.083 0.000 0.982 318 R CB -0.028 30.186 30.300 -0.144 0.000 0.868 318 R HN 0.479 nan 8.270 nan 0.000 0.453 319 I N 2.100 122.705 120.570 0.058 0.000 2.308 319 I HA 0.040 4.210 4.170 0.000 0.000 0.293 319 I C 0.251 176.437 176.117 0.116 0.000 1.078 319 I CA 0.134 61.477 61.300 0.071 0.000 1.292 319 I CB 1.471 39.501 38.000 0.049 0.000 1.423 319 I HN 0.084 nan 8.210 nan 0.000 0.493 320 Q N 4.929 124.796 119.800 0.111 0.000 2.292 320 Q HA 0.012 4.352 4.340 0.000 0.000 0.247 320 Q C 0.399 176.499 176.000 0.166 0.000 0.911 320 Q CA -0.058 55.829 55.803 0.140 0.000 0.948 320 Q CB -0.329 28.450 28.738 0.069 0.000 1.093 320 Q HN 0.690 nan 8.270 nan 0.000 0.428 321 N N -0.753 118.050 118.700 0.172 0.000 2.234 321 N HA -0.014 4.726 4.740 0.000 0.000 0.227 321 N C -1.149 174.494 175.510 0.222 0.000 1.151 321 N CA -0.230 52.921 53.050 0.169 0.000 0.865 321 N CB 0.297 38.867 38.487 0.138 0.000 1.066 321 N HN 0.169 nan 8.380 nan 0.000 0.515 322 Y N 0.883 121.228 120.300 0.076 0.000 2.323 322 Y HA 0.457 5.008 4.550 0.000 0.000 0.322 322 Y C -1.174 174.777 175.900 0.085 0.000 1.133 322 Y CA -0.807 57.334 58.100 0.068 0.000 1.093 322 Y CB 1.297 39.788 38.460 0.052 0.000 1.203 322 Y HN 0.176 nan 8.280 nan 0.000 0.427 323 S N 4.091 119.752 115.700 -0.065 0.000 2.599 323 S HA 0.960 5.430 4.470 0.000 0.000 0.287 323 S C -1.819 172.746 174.600 -0.059 0.000 1.105 323 S CA -0.670 57.548 58.200 0.030 0.000 0.899 323 S CB 2.088 65.317 63.200 0.048 0.000 1.100 323 S HN 0.449 nan 8.310 nan 0.000 0.482 324 V N 2.350 122.302 119.914 0.064 0.000 2.760 324 V HA 0.588 4.708 4.120 0.000 0.000 0.309 324 V C -0.475 175.679 176.094 0.100 0.000 1.077 324 V CA -0.712 61.622 62.300 0.056 0.000 0.910 324 V CB 1.770 33.640 31.823 0.079 0.000 1.008 324 V HN 1.077 nan 8.190 nan 0.000 0.424 325 M N 2.870 122.500 119.600 0.050 0.000 2.472 325 M HA 0.652 5.132 4.480 0.000 0.000 0.331 325 M C -1.591 174.730 176.300 0.036 0.000 1.170 325 M CA -0.152 55.155 55.300 0.012 0.000 1.009 325 M CB 1.783 34.331 32.600 -0.087 0.000 1.672 325 M HN 0.658 nan 8.290 nan 0.000 0.453 326 D N 4.179 124.585 120.400 0.010 0.000 2.629 326 D HA 0.450 5.090 4.640 0.000 0.000 0.250 326 D C -1.259 175.008 176.300 -0.055 0.000 1.126 326 D CA -0.159 53.840 54.000 -0.002 0.000 0.852 326 D CB 1.856 42.670 40.800 0.023 0.000 1.335 326 D HN 0.491 nan 8.370 nan 0.000 0.518 327 I N 2.027 122.585 120.570 -0.019 0.000 2.353 327 I HA 0.284 4.454 4.170 0.000 0.000 0.293 327 I C -0.209 175.899 176.117 -0.014 0.000 0.992 327 I CA -0.219 61.062 61.300 -0.031 0.000 1.268 327 I CB 1.064 39.089 38.000 0.042 0.000 1.387 327 I HN 0.286 nan 8.210 nan 0.000 0.478 328 c N 4.375 122.966 118.600 -0.015 0.000 2.397 328 c HA 0.411 4.981 4.570 0.000 0.000 0.325 328 c C -0.614 173.597 174.090 0.201 0.000 1.201 328 c CA -0.999 55.386 56.329 0.094 0.000 1.377 328 c CB 0.839 43.412 42.510 0.105 0.000 2.038 328 c HN 0.606 nan 8.230 nan 0.000 0.457 329 D N 1.232 121.693 120.400 0.101 0.000 2.177 329 D HA 0.226 4.866 4.640 0.000 0.000 0.247 329 D C -0.540 175.566 176.300 -0.324 0.000 1.063 329 D CA -0.027 53.945 54.000 -0.047 0.000 0.867 329 D CB 1.290 42.044 40.800 -0.077 0.000 1.168 329 D HN 0.610 nan 8.370 nan 0.000 0.445 330 Y N 1.733 121.430 120.300 -1.005 0.000 2.359 330 Y HA 0.172 4.722 4.550 0.000 0.000 0.330 330 Y C -0.202 175.299 175.900 -0.665 0.000 1.143 330 Y CA -0.318 56.862 58.100 -1.534 0.000 1.318 330 Y CB 0.786 38.094 38.460 -1.921 0.000 1.234 330 Y HN 0.178 nan 8.280 nan 0.000 0.522 331 D N 4.587 124.232 120.400 -1.258 0.000 2.303 331 D HA 0.162 4.802 4.640 0.000 0.000 0.236 331 D C 0.567 176.223 176.300 -1.073 0.000 1.068 331 D CA -0.239 53.244 54.000 -0.861 0.000 0.830 331 D CB 1.089 41.601 40.800 -0.480 0.000 1.109 331 D HN 0.684 nan 8.370 nan 0.000 0.496 332 E N 1.716 121.561 120.200 -0.593 0.000 2.097 332 E HA -0.184 4.166 4.350 0.000 0.000 0.196 332 E C 1.538 178.019 176.600 -0.199 0.000 1.000 332 E CA 1.526 57.748 56.400 -0.297 0.000 0.804 332 E CB -0.074 29.563 29.700 -0.105 0.000 0.740 332 E HN 0.591 nan 8.360 nan 0.000 0.454 333 S N 0.708 116.293 115.700 -0.192 0.000 2.412 333 S HA -0.055 4.415 4.470 0.000 0.000 0.223 333 S C 2.277 176.817 174.600 -0.100 0.000 1.048 333 S CA 0.863 58.999 58.200 -0.107 0.000 0.954 333 S CB -0.206 62.945 63.200 -0.081 0.000 0.840 333 S HN 0.244 nan 8.310 nan 0.000 0.503 334 S N 1.102 116.716 115.700 -0.144 0.000 2.428 334 S HA 0.321 4.791 4.470 0.000 0.000 0.230 334 S C 1.972 176.531 174.600 -0.069 0.000 1.014 334 S CA 1.082 59.224 58.200 -0.097 0.000 0.957 334 S CB -0.981 62.157 63.200 -0.104 0.000 0.784 334 S HN 1.506 nan 8.310 nan 0.000 0.499 335 G N 1.572 110.284 108.800 -0.146 0.000 2.320 335 G HA2 -0.298 3.662 3.960 0.000 0.000 0.242 335 G HA3 -0.298 3.662 3.960 0.000 0.000 0.242 335 G C 0.497 175.473 174.900 0.127 0.000 1.033 335 G CA 0.279 45.397 45.100 0.031 0.000 0.620 335 G HN 0.614 nan 8.290 nan 0.000 0.517 336 R N -1.059 119.454 120.500 0.021 0.000 2.828 336 R HA 0.474 4.814 4.340 0.000 0.000 0.270 336 R C -0.419 175.909 176.300 0.047 0.000 1.244 336 R CA 0.085 56.270 56.100 0.140 0.000 1.143 336 R CB 0.225 30.578 30.300 0.089 0.000 1.128 336 R HN 0.240 nan 8.270 nan 0.000 0.587 337 W N -0.081 121.246 121.300 0.046 0.000 2.656 337 W HA 0.338 4.998 4.660 0.000 0.000 0.327 337 W C -0.849 175.654 176.519 -0.026 0.000 1.041 337 W CA -0.440 56.915 57.345 0.017 0.000 1.229 337 W CB 1.240 30.709 29.460 0.014 0.000 1.397 337 W HN 0.459 nan 8.180 nan 0.000 0.479 338 N N 2.085 120.856 118.700 0.119 0.000 2.372 338 N HA 0.584 5.324 4.740 0.000 0.000 0.285 338 N C -1.567 173.973 175.510 0.051 0.000 1.008 338 N CA -0.651 52.426 53.050 0.047 0.000 0.880 338 N CB 1.210 39.682 38.487 -0.025 0.000 1.239 338 N HN 0.151 nan 8.380 nan 0.000 0.484 339 c N 2.855 121.473 118.600 0.030 0.000 2.335 339 c HA 0.406 4.976 4.570 0.000 0.000 0.318 339 c C -0.120 173.962 174.090 -0.012 0.000 1.150 339 c CA -0.969 55.365 56.329 0.010 0.000 1.466 339 c CB -1.275 41.234 42.510 -0.001 0.000 2.024 339 c HN 0.589 nan 8.230 nan 0.000 0.429 340 L N 2.523 123.740 121.223 -0.011 0.000 2.397 340 L HA 0.193 4.533 4.340 0.000 0.000 0.271 340 L C 1.515 178.368 176.870 -0.029 0.000 1.148 340 L CA 0.481 55.309 54.840 -0.020 0.000 0.825 340 L CB 0.837 42.887 42.059 -0.016 0.000 1.117 340 L HN 0.587 nan 8.230 nan 0.000 0.456 341 V N 2.645 122.537 119.914 -0.037 0.000 2.469 341 V HA -0.300 3.820 4.120 0.000 0.000 0.251 341 V C 2.186 178.247 176.094 -0.054 0.000 1.064 341 V CA 1.867 64.140 62.300 -0.045 0.000 1.066 341 V CB -1.147 30.651 31.823 -0.042 0.000 0.667 341 V HN 0.989 nan 8.190 nan 0.000 0.461 342 A N 0.054 122.847 122.820 -0.045 0.000 2.015 342 A HA -0.158 4.162 4.320 0.000 0.000 0.219 342 A C 2.309 179.848 177.584 -0.074 0.000 1.163 342 A CA 1.317 53.323 52.037 -0.051 0.000 0.646 342 A CB -0.413 18.571 19.000 -0.028 0.000 0.806 342 A HN 0.550 nan 8.150 nan 0.000 0.448 343 R N -0.329 120.141 120.500 -0.050 0.000 2.310 343 R HA 0.092 4.432 4.340 0.000 0.000 0.202 343 R C 0.175 176.420 176.300 -0.093 0.000 0.933 343 R CA -0.054 56.031 56.100 -0.026 0.000 1.054 343 R CB 0.055 30.379 30.300 0.041 0.000 0.985 343 R HN 0.607 nan 8.270 nan 0.000 0.489 344 Q N 0.549 120.265 119.800 -0.141 0.000 2.332 344 Q HA 0.077 4.417 4.340 0.000 0.000 0.263 344 Q C -0.852 174.979 176.000 -0.282 0.000 0.979 344 Q CA 0.580 56.308 55.803 -0.125 0.000 0.885 344 Q CB 0.863 29.554 28.738 -0.077 0.000 1.218 344 Q HN 0.243 nan 8.270 nan 0.000 0.405 345 H N 1.051 120.134 119.070 0.022 0.000 2.637 345 H HA 0.504 5.060 4.556 0.000 0.000 0.363 345 H C -0.858 174.457 175.328 -0.022 0.000 1.131 345 H CA -0.563 55.504 56.048 0.031 0.000 1.183 345 H CB 1.448 31.232 29.762 0.036 0.000 1.637 345 H HN 0.445 nan 8.280 nan 0.000 0.531 346 I N 1.764 122.393 120.570 0.099 0.000 2.433 346 I HA 0.197 4.367 4.170 0.000 0.000 0.292 346 I C -0.409 175.683 176.117 -0.042 0.000 1.001 346 I CA -0.369 60.895 61.300 -0.061 0.000 1.119 346 I CB 1.836 39.745 38.000 -0.152 0.000 1.289 346 I HN 0.560 nan 8.210 nan 0.000 0.438 347 E N 8.077 128.214 120.200 -0.105 0.000 2.101 347 E HA 0.374 4.724 4.350 0.000 0.000 0.260 347 E C -0.582 175.944 176.600 -0.124 0.000 0.897 347 E CA -0.677 55.688 56.400 -0.058 0.000 0.744 347 E CB 0.978 30.672 29.700 -0.010 0.000 1.140 347 E HN 0.548 nan 8.360 nan 0.000 0.419 348 M N 1.546 121.087 119.600 -0.098 0.000 2.369 348 M HA 0.557 5.037 4.480 0.000 0.000 0.291 348 M C -0.348 175.954 176.300 0.004 0.000 1.178 348 M CA -0.601 54.665 55.300 -0.057 0.000 0.996 348 M CB 1.674 34.266 32.600 -0.013 0.000 1.472 348 M HN 0.267 nan 8.290 nan 0.000 0.496 349 S N -0.195 115.529 115.700 0.039 0.000 2.545 349 S HA 0.266 4.737 4.470 0.000 0.000 0.259 349 S C 0.272 174.901 174.600 0.048 0.000 1.092 349 S CA -0.117 58.100 58.200 0.029 0.000 1.054 349 S CB 0.975 64.190 63.200 0.025 0.000 1.146 349 S HN 0.956 nan 8.310 nan 0.000 0.447 350 T N 0.634 115.207 114.554 0.033 0.000 3.014 350 T HA -0.044 4.306 4.350 0.000 0.000 0.263 350 T C 1.795 176.518 174.700 0.038 0.000 1.078 350 T CA 1.539 63.661 62.100 0.038 0.000 1.135 350 T CB -0.688 68.194 68.868 0.024 0.000 0.895 350 T HN 0.699 nan 8.240 nan 0.000 0.480 351 T N -1.862 112.717 114.554 0.042 0.000 3.054 351 T HA 0.548 4.898 4.350 0.000 0.000 0.259 351 T C 1.287 176.045 174.700 0.097 0.000 1.092 351 T CA 0.461 62.602 62.100 0.069 0.000 1.121 351 T CB 0.046 68.934 68.868 0.033 0.000 0.912 351 T HN 0.656 nan 8.240 nan 0.000 0.489 352 G N 0.349 109.180 108.800 0.052 0.000 2.929 352 G HA2 0.472 4.432 3.960 0.000 0.000 0.123 352 G HA3 0.472 4.432 3.960 0.000 0.000 0.123 352 G C -1.567 173.280 174.900 -0.090 0.000 1.212 352 G CA -0.458 44.492 45.100 -0.249 0.000 1.238 352 G HN 0.530 nan 8.290 nan 0.000 0.617 353 W N -0.376 120.758 121.300 -0.277 0.000 2.630 353 W HA 0.792 5.452 4.660 -0.000 0.000 0.365 353 W C -0.405 176.116 176.519 0.003 0.000 1.270 353 W CA -1.440 55.828 57.345 -0.128 0.000 1.291 353 W CB 1.149 30.477 29.460 -0.220 0.000 1.440 353 W HN 0.442 nan 8.180 nan 0.000 0.652 354 V N 3.375 123.412 119.914 0.205 0.000 2.348 354 V HA 0.705 4.825 4.120 0.000 0.000 0.270 354 V C 0.435 176.624 176.094 0.158 0.000 1.037 354 V CA 0.764 63.130 62.300 0.109 0.000 0.872 354 V CB -0.028 31.852 31.823 0.095 0.000 1.002 354 V HN 1.609 nan 8.190 nan 0.000 0.464 355 G N 6.666 115.506 108.800 0.068 0.000 2.698 355 G HA2 -0.204 3.756 3.960 0.000 0.000 0.225 355 G HA3 -0.204 3.756 3.960 0.000 0.000 0.225 355 G C 0.254 175.240 174.900 0.143 0.000 1.345 355 G CA 0.256 45.414 45.100 0.097 0.000 0.871 355 G HN 0.783 nan 8.290 nan 0.000 0.540 356 R N -1.287 119.294 120.500 0.134 0.000 2.052 356 R HA 0.297 4.637 4.340 0.000 0.000 0.224 356 R C 2.018 178.248 176.300 -0.116 0.000 1.149 356 R CA 1.984 58.105 56.100 0.036 0.000 0.962 356 R CB -0.063 30.246 30.300 0.015 0.000 0.856 356 R HN 0.430 nan 8.270 nan 0.000 0.433 357 F N -0.746 119.350 119.950 0.244 0.000 2.834 357 F HA 0.279 4.806 4.527 -0.000 0.000 0.332 357 F C 0.201 176.054 175.800 0.087 0.000 1.056 357 F CA -0.508 57.587 58.000 0.157 0.000 1.178 357 F CB 0.802 39.901 39.000 0.165 0.000 1.037 357 F HN -0.118 nan 8.300 nan 0.000 0.580 358 R N -0.797 119.864 120.500 0.268 0.000 2.709 358 R HA 0.468 4.808 4.340 0.000 0.000 0.270 358 R C -3.372 173.015 176.300 0.146 0.000 1.038 358 R CA -1.841 54.356 56.100 0.161 0.000 0.872 358 R CB 0.377 30.752 30.300 0.125 0.000 1.259 358 R HN -0.338 nan 8.270 nan 0.000 0.473 359 P HA -0.035 nan 4.420 nan 0.000 0.266 359 P C -0.318 177.020 177.300 0.064 0.000 1.195 359 P CA -0.011 63.130 63.100 0.068 0.000 0.768 359 P CB 0.837 32.553 31.700 0.028 0.000 0.838 360 S N 2.040 117.778 115.700 0.062 0.000 2.568 360 S HA 0.039 4.509 4.470 0.000 0.000 0.282 360 S C 0.245 174.852 174.600 0.011 0.000 1.338 360 S CA -0.589 57.654 58.200 0.071 0.000 1.045 360 S CB -0.062 63.191 63.200 0.089 0.000 0.873 360 S HN 0.454 nan 8.310 nan 0.000 0.516 361 E N 4.516 124.725 120.200 0.016 0.000 2.313 361 E HA 0.404 4.754 4.350 0.000 0.000 0.276 361 E C -2.882 173.632 176.600 -0.144 0.000 1.031 361 E CA -2.217 54.135 56.400 -0.081 0.000 0.857 361 E CB 0.386 30.045 29.700 -0.069 0.000 1.040 361 E HN 0.316 nan 8.360 nan 0.000 0.408 362 P HA 0.270 nan 4.420 nan 0.000 0.282 362 P C -0.808 176.212 177.300 -0.466 0.000 1.249 362 P CA -0.278 62.597 63.100 -0.375 0.000 0.806 362 P CB 0.630 31.819 31.700 -0.851 0.000 0.984 363 H N 1.966 120.920 119.070 -0.193 0.000 2.511 363 H HA 0.327 4.883 4.556 0.000 0.000 0.328 363 H C -0.527 174.705 175.328 -0.161 0.000 1.044 363 H CA -0.215 55.798 56.048 -0.058 0.000 1.212 363 H CB 0.611 30.424 29.762 0.086 0.000 1.428 363 H HN 0.332 nan 8.280 nan 0.000 0.483 364 F N 1.641 121.695 119.950 0.173 0.000 2.404 364 F HA 0.121 4.648 4.527 0.000 0.000 0.339 364 F C 1.290 177.154 175.800 0.107 0.000 1.105 364 F CA -0.714 57.361 58.000 0.125 0.000 1.087 364 F CB 1.224 40.288 39.000 0.106 0.000 1.143 364 F HN 0.381 nan 8.300 nan 0.000 0.491 365 T N 0.742 115.434 114.554 0.231 0.000 2.856 365 T HA 0.047 4.397 4.350 0.000 0.000 0.306 365 T C 1.152 175.965 174.700 0.188 0.000 1.062 365 T CA -0.774 61.423 62.100 0.162 0.000 1.083 365 T CB 0.752 69.677 68.868 0.095 0.000 0.984 365 T HN 0.571 nan 8.240 nan 0.000 0.542 366 L N 1.383 122.692 121.223 0.144 0.000 2.089 366 L HA -0.155 4.185 4.340 0.000 0.000 0.213 366 L C 2.292 179.234 176.870 0.119 0.000 1.079 366 L CA 2.273 57.189 54.840 0.126 0.000 0.758 366 L CB -0.931 41.188 42.059 0.100 0.000 0.891 366 L HN 0.938 nan 8.230 nan 0.000 0.433 367 D N -2.010 118.461 120.400 0.118 0.000 2.162 367 D HA 0.022 4.662 4.640 0.000 0.000 0.205 367 D C 1.706 178.075 176.300 0.115 0.000 0.964 367 D CA 1.148 55.211 54.000 0.105 0.000 0.847 367 D CB -0.323 40.533 40.800 0.094 0.000 0.988 367 D HN 0.365 nan 8.370 nan 0.000 0.480 368 G N 0.480 109.376 108.800 0.161 0.000 2.168 368 G HA2 -0.213 3.747 3.960 0.000 0.000 0.197 368 G HA3 -0.213 3.747 3.960 0.000 0.000 0.197 368 G C 0.676 175.724 174.900 0.247 0.000 0.997 368 G CA 0.135 45.344 45.100 0.182 0.000 0.658 368 G HN 0.293 nan 8.290 nan 0.000 0.513 369 N N 0.357 119.187 118.700 0.217 0.000 2.336 369 N HA 0.213 4.953 4.740 0.000 0.000 0.189 369 N C 0.118 175.768 175.510 0.233 0.000 1.113 369 N CA 0.840 54.015 53.050 0.209 0.000 0.858 369 N CB 0.652 39.221 38.487 0.137 0.000 0.970 369 N HN 0.349 nan 8.380 nan 0.000 0.471 370 S N 0.273 116.117 115.700 0.240 0.000 2.546 370 S HA 0.605 5.075 4.470 0.000 0.000 0.272 370 S C -1.075 173.484 174.600 -0.069 0.000 1.140 370 S CA -0.804 57.443 58.200 0.079 0.000 0.920 370 S CB 1.448 64.709 63.200 0.103 0.000 1.083 370 S HN 0.242 nan 8.310 nan 0.000 0.476 371 F N 0.011 119.719 119.950 -0.402 0.000 2.643 371 F HA 0.862 5.389 4.527 0.000 0.000 0.314 371 F C -2.049 173.339 175.800 -0.687 0.000 1.096 371 F CA -1.337 56.232 58.000 -0.718 0.000 0.953 371 F CB 0.800 39.133 39.000 -1.110 0.000 1.345 371 F HN 0.427 nan 8.300 nan 0.000 0.468 372 Y N 1.010 121.302 120.300 -0.014 0.000 2.376 372 Y HA 0.663 5.213 4.550 0.000 0.000 0.340 372 Y C -0.651 175.325 175.900 0.126 0.000 0.965 372 Y CA -1.242 56.856 58.100 -0.003 0.000 1.078 372 Y CB 2.092 40.489 38.460 -0.105 0.000 1.193 372 Y HN 0.719 nan 8.280 nan 0.000 0.452 373 K N 1.373 121.958 120.400 0.309 0.000 2.508 373 K HA 0.741 5.061 4.320 0.000 0.000 0.260 373 K C -1.677 175.036 176.600 0.188 0.000 0.949 373 K CA -0.752 55.659 56.287 0.206 0.000 0.834 373 K CB 1.968 34.525 32.500 0.094 0.000 1.365 373 K HN 0.562 nan 8.250 nan 0.000 0.437 374 I N 3.775 124.430 120.570 0.142 0.000 2.396 374 I HA 0.300 4.470 4.170 0.000 0.000 0.289 374 I C 0.147 176.338 176.117 0.123 0.000 1.056 374 I CA -0.474 60.896 61.300 0.117 0.000 1.365 374 I CB 0.215 38.269 38.000 0.091 0.000 1.407 374 I HN 0.670 nan 8.210 nan 0.000 0.509 375 I N 2.430 123.098 120.570 0.164 0.000 3.174 375 I HA 0.613 4.783 4.170 0.000 0.000 0.313 375 I C -0.201 176.012 176.117 0.160 0.000 1.155 375 I CA -0.769 60.625 61.300 0.157 0.000 0.977 375 I CB 2.390 40.506 38.000 0.194 0.000 1.248 375 I HN 0.494 nan 8.210 nan 0.000 0.453 376 S N 2.233 117.968 115.700 0.058 0.000 2.489 376 S HA 0.387 4.857 4.470 0.000 0.000 0.277 376 S C -0.174 174.418 174.600 -0.013 0.000 1.230 376 S CA -0.796 57.375 58.200 -0.049 0.000 1.053 376 S CB 0.374 63.463 63.200 -0.186 0.000 0.955 376 S HN 0.814 nan 8.310 nan 0.000 0.488 377 N N 1.768 120.347 118.700 -0.202 0.000 2.327 377 N HA 0.045 4.785 4.740 0.000 0.000 0.257 377 N C 1.195 176.581 175.510 -0.207 0.000 1.281 377 N CA -0.402 52.397 53.050 -0.419 0.000 0.942 377 N CB 0.098 37.961 38.487 -1.040 0.000 1.199 377 N HN 0.746 nan 8.380 nan 0.000 0.532 378 E N -0.274 119.818 120.200 -0.181 0.000 2.209 378 E HA -0.297 4.053 4.350 0.000 0.000 0.196 378 E C 0.540 177.073 176.600 -0.110 0.000 0.993 378 E CA 1.660 57.998 56.400 -0.103 0.000 0.819 378 E CB -0.465 29.194 29.700 -0.069 0.000 0.745 378 E HN 0.919 nan 8.360 nan 0.000 0.477 379 E N 0.287 120.414 120.200 -0.121 0.000 2.465 379 E HA 0.189 4.539 4.350 0.000 0.000 0.191 379 E C 0.640 177.202 176.600 -0.064 0.000 1.053 379 E CA 0.344 56.708 56.400 -0.060 0.000 0.869 379 E CB 0.015 29.701 29.700 -0.023 0.000 0.977 379 E HN 0.275 nan 8.360 nan 0.000 0.483 380 G N 0.876 109.578 108.800 -0.163 0.000 2.248 380 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 380 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 380 G C -0.761 173.832 174.900 -0.512 0.000 1.085 380 G CA 0.120 45.021 45.100 -0.332 0.000 0.845 380 G HN 0.305 nan 8.290 nan 0.000 0.494 381 Y N -0.916 119.224 120.300 -0.267 0.000 2.446 381 Y HA 0.645 5.195 4.550 0.000 0.000 0.345 381 Y C 0.917 176.619 175.900 -0.330 0.000 0.984 381 Y CA -1.097 56.827 58.100 -0.294 0.000 1.058 381 Y CB 1.470 39.765 38.460 -0.274 0.000 1.220 381 Y HN 0.145 nan 8.280 nan 0.000 0.455 382 R N 3.341 123.677 120.500 -0.274 0.000 2.210 382 R HA 0.349 4.689 4.340 0.000 0.000 0.338 382 R C -0.856 175.147 176.300 -0.495 0.000 1.062 382 R CA -0.254 55.693 56.100 -0.256 0.000 0.902 382 R CB 0.238 30.447 30.300 -0.153 0.000 1.050 382 R HN 0.662 nan 8.270 nan 0.000 0.461 383 H N 1.633 120.653 119.070 -0.084 0.000 2.931 383 H HA 0.389 4.945 4.556 -0.000 0.000 0.331 383 H C -0.171 175.162 175.328 0.007 0.000 1.273 383 H CA -0.930 55.037 56.048 -0.136 0.000 1.171 383 H CB 1.604 31.209 29.762 -0.262 0.000 1.898 383 H HN 0.303 nan 8.280 nan 0.000 0.562 384 I N 1.130 121.730 120.570 0.049 0.000 2.342 384 I HA 0.118 4.288 4.170 0.000 0.000 0.291 384 I C 0.189 176.271 176.117 -0.059 0.000 1.010 384 I CA -0.142 61.131 61.300 -0.046 0.000 1.308 384 I CB 0.670 38.522 38.000 -0.247 0.000 1.400 384 I HN 0.120 nan 8.210 nan 0.000 0.488 385 c N 7.138 125.688 118.600 -0.084 0.000 2.345 385 c HA 0.373 4.943 4.570 0.000 0.000 0.323 385 c C -0.201 173.804 174.090 -0.142 0.000 1.276 385 c CA -0.518 55.601 56.329 -0.350 0.000 1.543 385 c CB 0.523 42.610 42.510 -0.706 0.000 2.211 385 c HN 0.616 nan 8.230 nan 0.000 0.493 386 Y N 4.992 125.119 120.300 -0.289 0.000 2.436 386 Y HA 0.475 5.025 4.550 0.000 0.000 0.336 386 Y C -0.610 175.003 175.900 -0.479 0.000 1.049 386 Y CA -0.320 57.722 58.100 -0.097 0.000 1.294 386 Y CB -0.013 38.465 38.460 0.029 0.000 1.179 386 Y HN 0.619 nan 8.280 nan 0.000 0.520 387 F N 4.623 124.481 119.950 -0.153 0.000 2.436 387 F HA 0.394 4.921 4.527 0.000 0.000 0.340 387 F C -0.167 175.391 175.800 -0.403 0.000 1.113 387 F CA -0.720 56.931 58.000 -0.582 0.000 1.022 387 F CB 1.360 39.412 39.000 -1.579 0.000 1.128 387 F HN 0.288 nan 8.300 nan 0.000 0.466 388 Q N 4.345 124.112 119.800 -0.056 0.000 2.290 388 Q HA 0.289 4.629 4.340 0.000 0.000 0.259 388 Q C 1.082 177.206 176.000 0.206 0.000 0.941 388 Q CA -0.506 55.317 55.803 0.033 0.000 0.912 388 Q CB 1.898 30.624 28.738 -0.019 0.000 1.244 388 Q HN 0.625 nan 8.270 nan 0.000 0.441 389 I N 1.497 122.222 120.570 0.259 0.000 2.236 389 I HA -0.309 3.861 4.170 0.000 0.000 0.249 389 I C 1.170 177.461 176.117 0.290 0.000 1.102 389 I CA 1.625 63.159 61.300 0.389 0.000 1.365 389 I CB -0.461 37.718 38.000 0.298 0.000 1.051 389 I HN 0.577 nan 8.210 nan 0.000 0.420 390 D N 0.664 121.167 120.400 0.170 0.000 2.197 390 D HA -0.017 4.623 4.640 0.000 0.000 0.212 390 D C 0.931 177.268 176.300 0.062 0.000 0.963 390 D CA 0.492 54.543 54.000 0.085 0.000 0.864 390 D CB 0.166 40.997 40.800 0.051 0.000 1.009 390 D HN 0.377 nan 8.370 nan 0.000 0.479 391 K N 1.145 121.598 120.400 0.089 0.000 2.202 391 K HA 0.155 4.475 4.320 0.000 0.000 0.264 391 K C 0.690 177.374 176.600 0.141 0.000 1.010 391 K CA -0.288 56.037 56.287 0.064 0.000 0.940 391 K CB 1.375 33.885 32.500 0.017 0.000 0.983 391 K HN -0.218 nan 8.250 nan 0.000 0.475 392 K N 0.988 121.430 120.400 0.071 0.000 2.404 392 K HA 0.051 4.371 4.320 0.000 0.000 0.194 392 K C -0.646 176.027 176.600 0.122 0.000 1.023 392 K CA 0.549 56.902 56.287 0.111 0.000 1.094 392 K CB 0.217 32.734 32.500 0.027 0.000 0.841 392 K HN 0.464 nan 8.250 nan 0.000 0.523 393 D N 0.046 120.463 120.400 0.027 0.000 2.278 393 D HA 0.189 4.830 4.640 0.000 0.000 0.245 393 D C -0.637 175.515 176.300 -0.247 0.000 1.052 393 D CA -0.457 53.490 54.000 -0.088 0.000 0.834 393 D CB 1.266 42.015 40.800 -0.085 0.000 1.194 393 D HN 0.280 nan 8.370 nan 0.000 0.481 394 c N 0.439 118.752 118.600 -0.479 0.000 2.595 394 c HA 0.938 5.508 4.570 0.000 0.000 0.338 394 c C 0.148 173.886 174.090 -0.586 0.000 1.219 394 c CA -0.734 55.134 56.329 -0.769 0.000 1.811 394 c CB 1.090 42.561 42.510 -1.731 0.000 2.313 394 c HN 0.639 nan 8.230 nan 0.000 0.499 395 T N -0.729 113.530 114.554 -0.491 0.000 2.807 395 T HA 0.617 4.967 4.350 0.000 0.000 0.279 395 T C -0.817 173.669 174.700 -0.358 0.000 0.993 395 T CA -0.262 61.640 62.100 -0.331 0.000 0.970 395 T CB 0.659 69.438 68.868 -0.148 0.000 0.950 395 T HN 0.526 nan 8.240 nan 0.000 0.441 396 F N 3.115 122.956 119.950 -0.182 0.000 2.506 396 F HA 0.263 4.790 4.527 0.000 0.000 0.371 396 F C 1.701 177.328 175.800 -0.287 0.000 1.078 396 F CA -1.082 56.786 58.000 -0.220 0.000 1.195 396 F CB 0.407 39.277 39.000 -0.216 0.000 1.099 396 F HN 0.684 nan 8.300 nan 0.000 0.548 397 I N -0.261 120.162 120.570 -0.246 0.000 3.728 397 I HA 0.183 4.353 4.170 0.000 0.000 0.307 397 I C 0.258 176.126 176.117 -0.415 0.000 1.276 397 I CA 0.194 61.137 61.300 -0.596 0.000 1.285 397 I CB -0.103 37.279 38.000 -1.029 0.000 1.038 397 I HN 0.485 nan 8.210 nan 0.000 0.445 398 T N -1.150 113.222 114.554 -0.303 0.000 2.909 398 T HA 0.593 4.943 4.350 0.000 0.000 0.299 398 T C -0.633 173.575 174.700 -0.820 0.000 1.073 398 T CA -0.815 61.055 62.100 -0.382 0.000 0.999 398 T CB 2.786 71.494 68.868 -0.267 0.000 1.098 398 T HN 0.045 nan 8.240 nan 0.000 0.477 399 K N 0.277 120.147 120.400 -0.883 0.000 2.480 399 K HA 0.851 5.171 4.320 0.000 0.000 0.258 399 K C -0.114 175.946 176.600 -0.900 0.000 0.990 399 K CA -0.394 55.273 56.287 -1.033 0.000 0.857 399 K CB 2.106 34.311 32.500 -0.492 0.000 1.384 399 K HN 1.417 nan 8.250 nan 0.000 0.446 400 G N -0.151 108.195 108.800 -0.758 0.000 2.392 400 G HA2 -0.141 3.819 3.960 0.000 0.000 0.677 400 G HA3 -0.141 3.819 3.960 0.000 0.000 0.677 400 G C -0.605 173.801 174.900 -0.824 0.000 1.334 400 G CA -0.435 44.358 45.100 -0.512 0.000 0.961 400 G HN 0.509 nan 8.290 nan 0.000 0.616 401 T N -0.117 114.125 114.554 -0.520 0.000 3.842 401 T HA 0.547 4.897 4.350 0.000 0.000 0.267 401 T C 0.221 174.836 174.700 -0.142 0.000 1.173 401 T CA 0.839 62.461 62.100 -0.797 0.000 1.142 401 T CB -0.956 67.707 68.868 -0.341 0.000 1.191 401 T HN 1.886 nan 8.240 nan 0.000 0.895 402 W N -0.172 120.937 121.300 -0.319 0.000 3.073 402 W HA 0.494 5.154 4.660 0.000 0.000 0.347 402 W C -1.796 174.741 176.519 0.029 0.000 1.059 402 W CA -0.864 56.486 57.345 0.009 0.000 1.075 402 W CB 0.360 29.813 29.460 -0.011 0.000 1.467 402 W HN 0.300 nan 8.180 nan 0.000 0.555 403 E N 1.055 121.407 120.200 0.254 0.000 2.266 403 E HA 0.450 4.800 4.350 0.000 0.000 0.268 403 E C -0.876 175.807 176.600 0.138 0.000 0.879 403 E CA -1.182 55.192 56.400 -0.044 0.000 0.762 403 E CB 3.398 33.133 29.700 0.059 0.000 1.199 403 E HN 0.200 nan 8.360 nan 0.000 0.422 404 V N 4.619 124.488 119.914 -0.075 0.000 2.508 404 V HA -0.025 4.095 4.120 0.000 0.000 0.281 404 V C 1.325 177.525 176.094 0.177 0.000 1.041 404 V CA 0.105 62.489 62.300 0.140 0.000 1.016 404 V CB 0.377 32.172 31.823 -0.048 0.000 0.984 404 V HN 0.699 nan 8.190 nan 0.000 0.478 405 I N 3.341 124.061 120.570 0.249 0.000 2.270 405 I HA 0.226 4.396 4.170 0.000 0.000 0.239 405 I C 1.153 177.408 176.117 0.230 0.000 1.080 405 I CA 1.363 62.799 61.300 0.226 0.000 1.383 405 I CB -0.855 37.227 38.000 0.136 0.000 1.097 405 I HN 0.735 nan 8.210 nan 0.000 0.420 406 G N 0.606 109.548 108.800 0.236 0.000 2.742 406 G HA2 0.584 4.544 3.960 0.000 0.000 0.296 406 G HA3 0.584 4.544 3.960 0.000 0.000 0.296 406 G C -1.198 173.840 174.900 0.231 0.000 1.436 406 G CA -0.507 44.730 45.100 0.229 0.000 0.928 406 G HN 0.002 nan 8.290 nan 0.000 0.520 407 I N 1.864 122.548 120.570 0.191 0.000 2.337 407 I HA 0.214 4.384 4.170 0.000 0.000 0.291 407 I C 0.751 176.851 176.117 -0.029 0.000 1.046 407 I CA -0.428 60.917 61.300 0.075 0.000 1.324 407 I CB 1.523 39.512 38.000 -0.018 0.000 1.409 407 I HN 0.501 nan 8.210 nan 0.000 0.494 408 E N 5.054 125.258 120.200 0.006 0.000 2.244 408 E HA 0.313 4.663 4.350 0.000 0.000 0.196 408 E C 0.248 176.756 176.600 -0.153 0.000 0.939 408 E CA 0.260 56.682 56.400 0.036 0.000 0.884 408 E CB 0.720 30.538 29.700 0.196 0.000 0.850 408 E HN 0.665 nan 8.360 nan 0.000 0.481 409 A N 0.785 123.431 122.820 -0.289 0.000 2.574 409 A HA 0.609 4.929 4.320 0.000 0.000 0.297 409 A C -1.856 175.641 177.584 -0.145 0.000 1.062 409 A CA -0.638 51.153 52.037 -0.410 0.000 0.686 409 A CB 1.351 19.587 19.000 -1.273 0.000 1.285 409 A HN 0.059 nan 8.150 nan 0.000 0.403 410 L N 2.140 123.319 121.223 -0.073 0.000 2.406 410 L HA 0.712 5.052 4.340 0.000 0.000 0.270 410 L C 0.198 177.105 176.870 0.062 0.000 0.982 410 L CA 0.327 55.185 54.840 0.030 0.000 0.843 410 L CB 1.708 43.824 42.059 0.095 0.000 1.225 410 L HN 1.018 nan 8.230 nan 0.000 0.412 411 T N -0.205 114.399 114.554 0.083 0.000 2.922 411 T HA 0.330 4.680 4.350 0.000 0.000 0.281 411 T C 1.049 175.796 174.700 0.079 0.000 1.005 411 T CA 0.097 62.254 62.100 0.095 0.000 0.982 411 T CB 1.388 70.343 68.868 0.145 0.000 1.158 411 T HN 0.425 nan 8.240 nan 0.000 0.566 412 S N -0.101 115.642 115.700 0.073 0.000 2.368 412 S HA -0.224 4.246 4.470 0.000 0.000 0.226 412 S C 1.393 175.997 174.600 0.006 0.000 1.044 412 S CA 2.336 60.565 58.200 0.050 0.000 1.062 412 S CB -0.897 62.333 63.200 0.049 0.000 0.931 412 S HN 0.806 nan 8.310 nan 0.000 0.440 413 D N -1.715 118.675 120.400 -0.017 0.000 2.324 413 D HA 0.272 4.912 4.640 0.000 0.000 0.212 413 D C -0.412 175.639 176.300 -0.414 0.000 0.984 413 D CA 0.453 54.328 54.000 -0.208 0.000 0.885 413 D CB 0.383 41.042 40.800 -0.234 0.000 0.996 413 D HN 0.431 nan 8.370 nan 0.000 0.505 414 Y N -0.072 120.175 120.300 -0.088 0.000 2.536 414 Y HA 0.434 4.984 4.550 0.000 0.000 0.347 414 Y C -0.483 175.230 175.900 -0.310 0.000 1.000 414 Y CA -1.163 56.795 58.100 -0.238 0.000 1.051 414 Y CB 2.031 40.253 38.460 -0.397 0.000 1.259 414 Y HN -0.246 nan 8.280 nan 0.000 0.468 415 L N 3.724 124.841 121.223 -0.176 0.000 2.313 415 L HA 0.495 4.835 4.340 0.000 0.000 0.283 415 L C -1.866 174.857 176.870 -0.245 0.000 1.013 415 L CA -0.714 54.013 54.840 -0.188 0.000 0.816 415 L CB 0.827 42.763 42.059 -0.206 0.000 1.236 415 L HN 0.687 nan 8.230 nan 0.000 0.419 416 Y N 5.580 125.846 120.300 -0.056 0.000 2.341 416 Y HA 0.513 5.063 4.550 -0.000 0.000 0.337 416 Y C -0.173 175.762 175.900 0.058 0.000 1.014 416 Y CA -0.385 57.675 58.100 -0.067 0.000 1.111 416 Y CB 1.450 39.757 38.460 -0.256 0.000 1.194 416 Y HN 0.546 nan 8.280 nan 0.000 0.462 417 Y N 0.373 120.759 120.300 0.144 0.000 2.625 417 Y HA 0.832 5.382 4.550 0.000 0.000 0.338 417 Y C -1.785 174.228 175.900 0.188 0.000 1.123 417 Y CA -1.915 56.265 58.100 0.133 0.000 1.046 417 Y CB 1.178 39.698 38.460 0.100 0.000 1.299 417 Y HN 0.422 nan 8.280 nan 0.000 0.464 418 I N 2.945 123.683 120.570 0.280 0.000 2.493 418 I HA 0.679 4.849 4.170 0.000 0.000 0.298 418 I C -0.329 176.008 176.117 0.367 0.000 0.998 418 I CA -0.498 60.914 61.300 0.187 0.000 1.137 418 I CB 2.081 40.141 38.000 0.100 0.000 1.310 418 I HN 0.885 nan 8.210 nan 0.000 0.445 419 S N 2.957 118.870 115.700 0.355 0.000 2.656 419 S HA 0.397 4.867 4.470 0.000 0.000 0.273 419 S C -0.731 174.013 174.600 0.241 0.000 1.168 419 S CA -0.860 57.571 58.200 0.384 0.000 0.817 419 S CB 1.673 65.229 63.200 0.594 0.000 1.146 419 S HN 0.654 nan 8.310 nan 0.000 0.475 420 N N -0.257 118.569 118.700 0.210 0.000 2.389 420 N HA 0.178 4.918 4.740 0.000 0.000 0.260 420 N C 0.440 175.988 175.510 0.063 0.000 1.191 420 N CA -0.341 52.764 53.050 0.092 0.000 0.885 420 N CB 0.379 38.886 38.487 0.033 0.000 1.162 420 N HN 0.799 nan 8.380 nan 0.000 0.512 421 E N 0.059 120.214 120.200 -0.075 0.000 2.051 421 E HA -0.119 4.231 4.350 0.000 0.000 0.189 421 E C -0.390 176.107 176.600 -0.172 0.000 0.979 421 E CA -0.019 56.103 56.400 -0.463 0.000 0.803 421 E CB -0.075 28.733 29.700 -1.487 0.000 0.761 421 E HN 0.482 nan 8.360 nan 0.000 0.451 422 Y N 1.966 122.193 120.300 -0.121 0.000 2.852 422 Y HA -0.200 4.350 4.550 0.000 0.000 0.343 422 Y C 0.218 176.089 175.900 -0.048 0.000 1.280 422 Y CA 0.912 58.978 58.100 -0.056 0.000 1.604 422 Y CB 0.088 38.539 38.460 -0.016 0.000 1.216 422 Y HN 0.129 nan 8.280 nan 0.000 0.541 423 K N 3.137 123.297 120.400 -0.400 0.000 3.341 423 K HA -0.230 4.090 4.320 0.000 0.000 0.305 423 K C 0.633 177.186 176.600 -0.077 0.000 1.270 423 K CA 0.712 56.814 56.287 -0.308 0.000 0.897 423 K CB -1.888 30.373 32.500 -0.398 0.000 1.264 423 K HN 1.209 nan 8.250 nan 0.000 0.468 424 G N 0.749 109.514 108.800 -0.058 0.000 2.323 424 G HA2 -0.318 3.643 3.960 0.000 0.000 0.292 424 G HA3 -0.318 3.643 3.960 0.000 0.000 0.292 424 G C -0.070 174.846 174.900 0.026 0.000 1.040 424 G CA 0.779 45.893 45.100 0.024 0.000 0.942 424 G HN 0.297 nan 8.290 nan 0.000 0.506 425 M N -0.404 119.123 119.600 -0.122 0.000 2.023 425 M HA 0.239 4.719 4.480 0.000 0.000 0.325 425 M C -1.543 174.517 176.300 -0.400 0.000 0.963 425 M CA -2.019 53.036 55.300 -0.407 0.000 0.928 425 M CB 2.001 34.431 32.600 -0.282 0.000 1.429 425 M HN -0.136 nan 8.290 nan 0.000 0.404 426 P HA -0.105 nan 4.420 nan 0.000 0.218 426 P C 1.274 178.418 177.300 -0.261 0.000 1.148 426 P CA 1.155 64.066 63.100 -0.316 0.000 0.822 426 P CB 0.203 31.688 31.700 -0.359 0.000 0.784 427 G N -1.165 107.424 108.800 -0.353 0.000 3.088 427 G HA2 0.218 4.178 3.960 0.000 0.000 0.212 427 G HA3 0.218 4.178 3.960 0.000 0.000 0.212 427 G C 0.638 175.539 174.900 0.001 0.000 1.173 427 G CA 0.113 45.140 45.100 -0.121 0.000 0.779 427 G HN 0.382 nan 8.290 nan 0.000 0.540 428 G N -0.054 108.689 108.800 -0.095 0.000 2.400 428 G HA2 0.605 4.565 3.960 0.000 0.000 0.333 428 G HA3 0.605 4.565 3.960 0.000 0.000 0.333 428 G C -0.706 174.088 174.900 -0.178 0.000 1.143 428 G CA -0.741 44.330 45.100 -0.050 0.000 0.914 428 G HN 0.054 nan 8.290 nan 0.000 0.480 429 R N 1.149 121.479 120.500 -0.283 0.000 2.480 429 R HA 0.408 4.748 4.340 0.000 0.000 0.306 429 R C -0.982 175.265 176.300 -0.089 0.000 0.958 429 R CA -0.726 55.186 56.100 -0.314 0.000 0.861 429 R CB 1.961 31.828 30.300 -0.722 0.000 1.171 429 R HN 0.701 nan 8.270 nan 0.000 0.445 430 N N 0.559 119.202 118.700 -0.095 0.000 2.357 430 N HA 0.406 5.146 4.740 0.000 0.000 0.284 430 N C -1.535 173.736 175.510 -0.398 0.000 1.236 430 N CA -0.806 52.079 53.050 -0.275 0.000 0.774 430 N CB 2.010 40.206 38.487 -0.485 0.000 1.534 430 N HN 0.193 nan 8.380 nan 0.000 0.478 431 L N 2.321 123.197 121.223 -0.578 0.000 2.264 431 L HA 0.497 4.837 4.340 0.000 0.000 0.289 431 L C -1.650 174.804 176.870 -0.695 0.000 1.044 431 L CA -0.210 54.334 54.840 -0.493 0.000 0.807 431 L CB -0.222 41.589 42.059 -0.414 0.000 1.192 431 L HN 0.488 nan 8.230 nan 0.000 0.425 432 Y N 3.860 123.838 120.300 -0.537 0.000 2.420 432 Y HA 0.525 5.075 4.550 -0.000 0.000 0.334 432 Y C 0.065 175.711 175.900 -0.423 0.000 1.094 432 Y CA -0.566 57.178 58.100 -0.594 0.000 1.126 432 Y CB 1.564 39.443 38.460 -0.968 0.000 1.217 432 Y HN 0.447 nan 8.280 nan 0.000 0.462 433 K N 3.757 124.086 120.400 -0.118 0.000 2.358 433 K HA 0.561 4.881 4.320 0.000 0.000 0.260 433 K C -1.771 174.827 176.600 -0.002 0.000 0.956 433 K CA -0.554 55.621 56.287 -0.186 0.000 0.834 433 K CB 1.228 33.552 32.500 -0.294 0.000 1.102 433 K HN 0.812 nan 8.250 nan 0.000 0.431 434 I N 3.526 124.142 120.570 0.076 0.000 2.436 434 I HA 0.181 4.351 4.170 0.000 0.000 0.289 434 I C -0.617 175.617 176.117 0.194 0.000 1.010 434 I CA -0.654 60.755 61.300 0.182 0.000 1.098 434 I CB 1.841 39.961 38.000 0.201 0.000 1.266 434 I HN 0.678 nan 8.210 nan 0.000 0.434 435 Q N 5.263 125.179 119.800 0.192 0.000 2.296 435 Q HA 0.147 4.487 4.340 0.000 0.000 0.262 435 Q C 0.103 176.088 176.000 -0.026 0.000 0.981 435 Q CA -0.401 55.349 55.803 -0.088 0.000 0.905 435 Q CB 1.424 30.092 28.738 -0.117 0.000 1.186 435 Q HN 0.786 nan 8.270 nan 0.000 0.399 436 L N 2.934 124.091 121.223 -0.110 0.000 2.131 436 L HA -0.210 4.130 4.340 0.000 0.000 0.210 436 L C 2.388 179.221 176.870 -0.062 0.000 1.092 436 L CA 1.998 56.858 54.840 0.033 0.000 0.759 436 L CB -0.594 41.475 42.059 0.018 0.000 0.903 436 L HN 0.808 nan 8.230 nan 0.000 0.435 437 S N -2.045 113.559 115.700 -0.160 0.000 2.377 437 S HA -0.068 4.402 4.470 0.000 0.000 0.223 437 S C 0.785 175.185 174.600 -0.334 0.000 1.030 437 S CA 0.527 58.602 58.200 -0.208 0.000 0.970 437 S CB -0.222 62.888 63.200 -0.149 0.000 0.830 437 S HN 0.399 nan 8.310 nan 0.000 0.473 438 D N -0.314 119.927 120.400 -0.266 0.000 2.549 438 D HA 0.358 4.998 4.640 0.000 0.000 0.251 438 D C -0.971 175.282 176.300 -0.078 0.000 1.153 438 D CA -0.761 53.104 54.000 -0.225 0.000 0.861 438 D CB 0.790 41.532 40.800 -0.097 0.000 1.207 438 D HN 0.096 nan 8.370 nan 0.000 0.543 439 Y N 2.121 122.417 120.300 -0.007 0.000 2.496 439 Y HA 0.186 4.736 4.550 -0.000 0.000 0.313 439 Y C 1.668 177.574 175.900 0.010 0.000 1.184 439 Y CA -0.044 58.054 58.100 -0.002 0.000 1.275 439 Y CB -0.154 38.299 38.460 -0.012 0.000 1.103 439 Y HN 0.376 nan 8.280 nan 0.000 0.513 440 T N -1.980 112.651 114.554 0.129 0.000 3.015 440 T HA 0.011 4.361 4.350 0.000 0.000 0.250 440 T C 0.915 175.669 174.700 0.091 0.000 1.057 440 T CA -0.122 62.033 62.100 0.091 0.000 1.066 440 T CB 0.166 69.065 68.868 0.052 0.000 0.959 440 T HN -0.134 nan 8.240 nan 0.000 0.488 441 K N 3.358 123.818 120.400 0.100 0.000 2.095 441 K HA 0.233 4.553 4.320 0.000 0.000 0.258 441 K C -1.256 175.426 176.600 0.138 0.000 1.120 441 K CA 0.030 56.385 56.287 0.113 0.000 1.026 441 K CB -0.628 31.946 32.500 0.124 0.000 1.256 441 K HN 0.009 nan 8.250 nan 0.000 0.360 442 V N 4.052 124.032 119.914 0.109 0.000 2.349 442 V HA 0.291 4.411 4.120 0.000 0.000 0.284 442 V C -0.532 175.611 176.094 0.082 0.000 1.014 442 V CA -0.851 61.518 62.300 0.115 0.000 0.826 442 V CB 1.588 33.477 31.823 0.109 0.000 1.009 442 V HN 0.632 nan 8.190 nan 0.000 0.431 443 T N 3.054 117.637 114.554 0.048 0.000 2.842 443 T HA 0.215 4.565 4.350 0.000 0.000 0.308 443 T C -0.166 174.478 174.700 -0.093 0.000 1.041 443 T CA -0.286 61.798 62.100 -0.027 0.000 0.964 443 T CB 1.002 69.824 68.868 -0.076 0.000 0.972 443 T HN 0.702 nan 8.240 nan 0.000 0.460 444 C N 5.331 124.538 119.300 -0.155 0.000 2.566 444 C HA 0.354 4.814 4.460 0.000 0.000 0.393 444 C C 1.672 176.419 174.990 -0.405 0.000 1.309 444 C CA -0.538 58.211 59.018 -0.448 0.000 1.801 444 C CB -1.752 25.615 27.740 -0.621 0.000 2.493 444 C HN 0.999 nan 8.230 nan 0.000 0.575 445 L N 4.837 125.789 121.223 -0.453 0.000 2.529 445 L HA 0.091 4.432 4.340 0.000 0.000 0.223 445 L C 2.091 178.679 176.870 -0.469 0.000 1.113 445 L CA 0.854 55.478 54.840 -0.360 0.000 0.861 445 L CB -0.266 41.610 42.059 -0.306 0.000 1.012 445 L HN 0.902 nan 8.230 nan 0.000 0.461 446 S N -3.199 112.114 115.700 -0.645 0.000 2.593 446 S HA -0.014 4.456 4.470 0.000 0.000 0.235 446 S C 1.792 176.032 174.600 -0.601 0.000 1.059 446 S CA -0.087 57.614 58.200 -0.831 0.000 0.953 446 S CB -0.315 62.003 63.200 -1.469 0.000 0.897 446 S HN 0.297 nan 8.310 nan 0.000 0.507 447 C N 2.077 120.991 119.300 -0.643 0.000 2.403 447 C HA 0.011 4.471 4.460 0.000 0.000 0.277 447 C C 2.651 177.436 174.990 -0.342 0.000 1.248 447 C CA 1.585 60.164 59.018 -0.730 0.000 1.762 447 C CB -1.134 25.784 27.740 -1.370 0.000 2.014 447 C HN 0.684 nan 8.230 nan 0.000 0.486 448 E N 0.087 120.131 120.200 -0.260 0.000 2.340 448 E HA 0.100 4.450 4.350 0.000 0.000 0.194 448 E C 1.889 178.466 176.600 -0.038 0.000 0.996 448 E CA 0.070 56.407 56.400 -0.104 0.000 0.869 448 E CB -0.116 29.522 29.700 -0.102 0.000 0.835 448 E HN 0.529 nan 8.360 nan 0.000 0.493 449 L N 0.348 121.543 121.223 -0.046 0.000 1.915 449 L HA -0.170 4.170 4.340 0.000 0.000 0.225 449 L C 1.153 178.056 176.870 0.055 0.000 1.084 449 L CA 1.080 55.934 54.840 0.024 0.000 0.788 449 L CB -0.365 41.728 42.059 0.057 0.000 0.892 449 L HN 0.121 nan 8.230 nan 0.000 0.434 450 N N -0.316 118.442 118.700 0.096 0.000 2.564 450 N HA 0.165 4.905 4.740 0.000 0.000 0.248 450 N C -1.974 173.584 175.510 0.081 0.000 0.986 450 N CA -1.754 51.336 53.050 0.067 0.000 0.921 450 N CB 1.659 40.171 38.487 0.042 0.000 1.136 450 N HN -0.040 nan 8.380 nan 0.000 0.509 451 P HA -0.071 nan 4.420 nan 0.000 0.217 451 P C 0.433 177.783 177.300 0.082 0.000 1.150 451 P CA 1.292 64.456 63.100 0.106 0.000 0.832 451 P CB 0.792 32.552 31.700 0.099 0.000 0.787 452 E N -0.096 120.132 120.200 0.046 0.000 2.122 452 E HA -0.090 4.260 4.350 0.000 0.000 0.190 452 E C 2.199 178.803 176.600 0.008 0.000 0.977 452 E CA 0.694 57.109 56.400 0.026 0.000 0.820 452 E CB -0.303 29.405 29.700 0.013 0.000 0.770 452 E HN 0.261 nan 8.360 nan 0.000 0.462 453 R N -0.454 120.040 120.500 -0.010 0.000 2.280 453 R HA 0.188 4.528 4.340 0.000 0.000 0.195 453 R C -0.211 176.045 176.300 -0.073 0.000 0.935 453 R CA 0.363 56.434 56.100 -0.048 0.000 1.033 453 R CB 0.171 30.428 30.300 -0.072 0.000 0.964 453 R HN -0.030 nan 8.270 nan 0.000 0.489 454 c N 1.185 119.759 118.600 -0.043 0.000 2.455 454 c HA 0.409 4.979 4.570 0.000 0.000 0.321 454 c C -0.078 174.010 174.090 -0.003 0.000 1.102 454 c CA -0.574 55.679 56.329 -0.127 0.000 1.413 454 c CB 1.160 43.573 42.510 -0.161 0.000 1.952 454 c HN 0.605 nan 8.230 nan 0.000 0.428 455 Q N 0.388 120.177 119.800 -0.018 0.000 2.157 455 Q HA 0.199 4.539 4.340 0.000 0.000 0.235 455 Q C -0.746 175.318 176.000 0.106 0.000 0.803 455 Q CA 0.183 56.048 55.803 0.104 0.000 0.967 455 Q CB 1.299 30.103 28.738 0.110 0.000 1.150 455 Q HN 0.770 nan 8.270 nan 0.000 0.482 456 Y N 0.568 120.782 120.300 -0.143 0.000 2.426 456 Y HA 0.393 4.943 4.550 -0.000 0.000 0.325 456 Y C -1.544 174.231 175.900 -0.209 0.000 0.989 456 Y CA -1.076 56.962 58.100 -0.103 0.000 1.284 456 Y CB 0.622 39.034 38.460 -0.080 0.000 1.104 456 Y HN -0.101 nan 8.280 nan 0.000 0.481 457 Y N 2.311 122.558 120.300 -0.088 0.000 2.509 457 Y HA 0.651 5.201 4.550 -0.000 0.000 0.341 457 Y C 0.067 175.932 175.900 -0.059 0.000 1.038 457 Y CA -0.554 57.511 58.100 -0.059 0.000 1.089 457 Y CB 2.301 40.688 38.460 -0.122 0.000 1.241 457 Y HN 0.508 nan 8.280 nan 0.000 0.468 458 S N 1.019 116.835 115.700 0.193 0.000 2.595 458 S HA 0.847 5.317 4.470 0.000 0.000 0.281 458 S C -1.915 172.776 174.600 0.151 0.000 1.117 458 S CA -0.716 57.576 58.200 0.152 0.000 0.873 458 S CB 1.755 65.059 63.200 0.173 0.000 1.108 458 S HN 0.609 nan 8.310 nan 0.000 0.477 459 V N 0.811 120.805 119.914 0.134 0.000 2.962 459 V HA 0.891 5.011 4.120 0.000 0.000 0.313 459 V C -0.999 175.184 176.094 0.149 0.000 1.099 459 V CA -0.297 62.054 62.300 0.086 0.000 0.971 459 V CB 2.354 34.145 31.823 -0.054 0.000 1.028 459 V HN 1.161 nan 8.190 nan 0.000 0.430 460 S N 4.239 120.012 115.700 0.121 0.000 2.733 460 S HA 0.692 5.162 4.470 0.000 0.000 0.294 460 S C -1.295 173.440 174.600 0.225 0.000 1.149 460 S CA -0.374 57.995 58.200 0.281 0.000 1.034 460 S CB 0.608 64.035 63.200 0.378 0.000 1.015 460 S HN 0.481 nan 8.310 nan 0.000 0.486 461 F N 2.904 122.946 119.950 0.153 0.000 2.399 461 F HA 0.488 5.015 4.527 0.000 0.000 0.328 461 F C 1.325 176.772 175.800 -0.589 0.000 1.084 461 F CA -0.305 57.622 58.000 -0.122 0.000 1.053 461 F CB 1.603 40.521 39.000 -0.137 0.000 1.209 461 F HN 0.631 nan 8.300 nan 0.000 0.502 462 S N 1.681 116.885 115.700 -0.826 0.000 2.617 462 S HA 0.147 4.617 4.470 0.000 0.000 0.259 462 S C 1.383 175.750 174.600 -0.389 0.000 1.301 462 S CA -0.607 56.833 58.200 -1.266 0.000 0.984 462 S CB 0.800 63.279 63.200 -1.201 0.000 0.954 462 S HN 0.804 nan 8.310 nan 0.000 0.572 463 K N 0.341 120.620 120.400 -0.202 0.000 2.097 463 K HA -0.231 4.089 4.320 0.000 0.000 0.214 463 K C 0.750 177.336 176.600 -0.023 0.000 1.052 463 K CA 2.298 58.568 56.287 -0.028 0.000 0.932 463 K CB -0.222 32.277 32.500 -0.001 0.000 0.716 463 K HN 0.724 nan 8.250 nan 0.000 0.455 464 E N -1.846 118.319 120.200 -0.058 0.000 2.693 464 E HA 0.301 4.651 4.350 0.000 0.000 0.214 464 E C -0.717 175.860 176.600 -0.039 0.000 0.990 464 E CA 0.570 56.955 56.400 -0.024 0.000 1.047 464 E CB 1.352 31.048 29.700 -0.006 0.000 1.039 464 E HN 0.397 nan 8.360 nan 0.000 0.475 465 A N 0.730 123.511 122.820 -0.066 0.000 2.869 465 A HA -0.281 4.039 4.320 0.000 0.000 0.280 465 A C 1.563 179.141 177.584 -0.011 0.000 1.458 465 A CA 1.056 53.106 52.037 0.022 0.000 0.776 465 A CB -1.468 17.514 19.000 -0.030 0.000 1.028 465 A HN 0.115 nan 8.150 nan 0.000 0.547 466 K N -1.476 118.795 120.400 -0.216 0.000 2.167 466 K HA 0.092 4.412 4.320 0.000 0.000 0.203 466 K C 0.282 176.498 176.600 -0.639 0.000 1.052 466 K CA 1.658 57.667 56.287 -0.463 0.000 0.956 466 K CB -0.065 32.012 32.500 -0.705 0.000 0.735 466 K HN 0.789 nan 8.250 nan 0.000 0.451 467 Y N -1.240 119.036 120.300 -0.040 0.000 2.634 467 Y HA 0.343 4.893 4.550 0.000 0.000 0.340 467 Y C -0.493 175.342 175.900 -0.109 0.000 1.058 467 Y CA -1.707 56.360 58.100 -0.054 0.000 1.081 467 Y CB 1.407 39.858 38.460 -0.014 0.000 1.295 467 Y HN -0.056 nan 8.280 nan 0.000 0.487 468 Y N -1.172 119.108 120.300 -0.033 0.000 2.544 468 Y HA 0.506 5.056 4.550 -0.000 0.000 0.342 468 Y C -1.359 174.545 175.900 0.006 0.000 1.062 468 Y CA -1.413 56.490 58.100 -0.328 0.000 1.023 468 Y CB 1.598 39.325 38.460 -1.221 0.000 1.308 468 Y HN 0.593 nan 8.280 nan 0.000 0.457 469 Q N 3.729 123.665 119.800 0.227 0.000 2.271 469 Q HA 0.518 4.858 4.340 0.000 0.000 0.258 469 Q C -1.808 174.307 176.000 0.192 0.000 0.936 469 Q CA -0.764 55.163 55.803 0.206 0.000 0.909 469 Q CB 1.467 30.336 28.738 0.218 0.000 1.253 469 Q HN 0.989 nan 8.270 nan 0.000 0.440 470 L N 4.508 125.851 121.223 0.200 0.000 2.265 470 L HA 0.476 4.816 4.340 0.000 0.000 0.289 470 L C -0.040 176.928 176.870 0.164 0.000 1.033 470 L CA -0.512 54.450 54.840 0.204 0.000 0.814 470 L CB 1.369 43.549 42.059 0.202 0.000 1.203 470 L HN 0.527 nan 8.230 nan 0.000 0.423 471 R N 3.535 124.113 120.500 0.129 0.000 2.198 471 R HA 0.273 4.613 4.340 0.000 0.000 0.339 471 R C -0.756 175.457 176.300 -0.145 0.000 1.020 471 R CA -0.359 55.684 56.100 -0.095 0.000 0.864 471 R CB 0.891 31.221 30.300 0.050 0.000 1.105 471 R HN 0.662 nan 8.270 nan 0.000 0.463 472 c N 4.195 122.566 118.600 -0.383 0.000 2.303 472 c HA 0.367 4.937 4.570 0.000 0.000 0.341 472 c C 0.860 174.719 174.090 -0.385 0.000 1.244 472 c CA -0.376 55.609 56.329 -0.574 0.000 1.765 472 c CB 0.357 42.478 42.510 -0.649 0.000 2.379 472 c HN 1.030 nan 8.230 nan 0.000 0.530 473 S N 3.709 119.280 115.700 -0.215 0.000 2.517 473 S HA 0.194 4.664 4.470 0.000 0.000 0.214 473 S C 1.360 175.905 174.600 -0.093 0.000 0.991 473 S CA 0.384 58.521 58.200 -0.105 0.000 0.906 473 S CB -0.134 63.040 63.200 -0.043 0.000 0.789 473 S HN 1.160 nan 8.310 nan 0.000 0.513 474 G N 2.947 111.667 108.800 -0.132 0.000 3.483 474 G HA2 -0.082 3.878 3.960 0.000 0.000 0.255 474 G HA3 -0.082 3.878 3.960 0.000 0.000 0.255 474 G C -1.522 173.357 174.900 -0.036 0.000 1.284 474 G CA -0.538 44.515 45.100 -0.079 0.000 0.913 474 G HN 0.140 nan 8.290 nan 0.000 0.633 475 P HA -0.096 nan 4.420 nan 0.000 0.218 475 P C 1.432 178.747 177.300 0.026 0.000 1.152 475 P CA 1.799 64.923 63.100 0.040 0.000 0.857 475 P CB -0.105 31.610 31.700 0.025 0.000 0.787 476 G N -1.375 107.370 108.800 -0.092 0.000 2.525 476 G HA2 0.375 4.335 3.960 0.000 0.000 0.287 476 G HA3 0.375 4.335 3.960 0.000 0.000 0.287 476 G C -0.740 173.879 174.900 -0.469 0.000 1.350 476 G CA -0.543 44.414 45.100 -0.238 0.000 1.039 476 G HN -0.033 nan 8.290 nan 0.000 0.513 477 L N 1.487 122.347 121.223 -0.606 0.000 2.540 477 L HA 0.171 4.511 4.340 0.000 0.000 0.276 477 L C -1.688 174.994 176.870 -0.314 0.000 1.212 477 L CA -0.353 54.109 54.840 -0.630 0.000 0.893 477 L CB 0.220 42.016 42.059 -0.438 0.000 1.138 477 L HN 0.236 nan 8.230 nan 0.000 0.491 478 P HA 0.089 nan 4.420 nan 0.000 0.266 478 P C -1.036 176.157 177.300 -0.179 0.000 1.193 478 P CA -0.110 62.885 63.100 -0.175 0.000 0.770 478 P CB 0.566 32.240 31.700 -0.043 0.000 0.836 479 L N 4.025 125.046 121.223 -0.337 0.000 2.410 479 L HA 0.485 4.825 4.340 0.000 0.000 0.270 479 L C -1.719 174.926 176.870 -0.374 0.000 0.983 479 L CA -0.547 54.158 54.840 -0.225 0.000 0.822 479 L CB 1.236 43.208 42.059 -0.145 0.000 1.285 479 L HN 0.248 nan 8.230 nan 0.000 0.409 480 Y N 2.884 123.160 120.300 -0.041 0.000 2.345 480 Y HA 0.635 5.185 4.550 0.000 0.000 0.331 480 Y C 0.183 176.001 175.900 -0.137 0.000 0.959 480 Y CA -0.588 57.474 58.100 -0.063 0.000 1.204 480 Y CB 1.924 40.338 38.460 -0.076 0.000 1.135 480 Y HN 0.626 nan 8.280 nan 0.000 0.477 481 T N 1.367 115.946 114.554 0.043 0.000 2.893 481 T HA 0.662 5.012 4.350 0.000 0.000 0.291 481 T C -1.086 173.601 174.700 -0.022 0.000 1.028 481 T CA -0.891 61.189 62.100 -0.034 0.000 0.995 481 T CB 1.740 70.609 68.868 0.000 0.000 1.051 481 T HN 0.547 nan 8.240 nan 0.000 0.470 482 L N 2.695 123.826 121.223 -0.154 0.000 2.295 482 L HA 0.533 4.873 4.340 0.000 0.000 0.285 482 L C -0.390 176.279 176.870 -0.335 0.000 1.035 482 L CA -0.799 53.963 54.840 -0.130 0.000 0.806 482 L CB 0.828 42.835 42.059 -0.087 0.000 1.214 482 L HN 0.775 nan 8.230 nan 0.000 0.426 483 H N 2.064 120.901 119.070 -0.388 0.000 2.679 483 H HA 0.239 4.795 4.556 -0.000 0.000 0.367 483 H C -0.999 174.084 175.328 -0.409 0.000 1.162 483 H CA -0.699 55.022 56.048 -0.544 0.000 1.181 483 H CB 2.467 31.577 29.762 -1.088 0.000 1.693 483 H HN 0.397 nan 8.280 nan 0.000 0.538 484 S N 0.732 116.400 115.700 -0.052 0.000 2.422 484 S HA 0.058 4.528 4.470 0.000 0.000 0.308 484 S C 1.177 175.873 174.600 0.160 0.000 1.097 484 S CA -0.482 57.832 58.200 0.191 0.000 1.099 484 S CB 0.472 63.805 63.200 0.222 0.000 0.976 484 S HN 0.725 nan 8.310 nan 0.000 0.471 485 S N 4.222 120.052 115.700 0.216 0.000 2.481 485 S HA -0.061 4.409 4.470 0.000 0.000 0.231 485 S C 1.755 176.477 174.600 0.203 0.000 0.996 485 S CA 0.853 59.252 58.200 0.332 0.000 0.942 485 S CB -0.204 63.228 63.200 0.386 0.000 0.768 485 S HN 0.610 nan 8.310 nan 0.000 0.520 486 V N 3.221 123.209 119.914 0.122 0.000 2.427 486 V HA -0.087 4.033 4.120 0.000 0.000 0.248 486 V C 1.615 177.765 176.094 0.092 0.000 1.051 486 V CA 2.110 64.466 62.300 0.093 0.000 1.048 486 V CB -0.568 31.291 31.823 0.059 0.000 0.666 486 V HN 0.882 nan 8.190 nan 0.000 0.456 487 N N -2.464 116.294 118.700 0.097 0.000 2.143 487 N HA 0.075 4.815 4.740 0.000 0.000 0.222 487 N C -0.184 175.369 175.510 0.072 0.000 1.264 487 N CA 0.517 53.611 53.050 0.073 0.000 0.897 487 N CB 0.207 38.732 38.487 0.063 0.000 1.092 487 N HN 0.405 nan 8.380 nan 0.000 0.516 488 D N 0.743 121.208 120.400 0.108 0.000 2.718 488 D HA -0.158 4.482 4.640 0.000 0.000 0.242 488 D C -0.656 175.710 176.300 0.109 0.000 1.123 488 D CA 1.000 55.077 54.000 0.128 0.000 0.690 488 D CB -1.115 39.732 40.800 0.079 0.000 1.059 488 D HN 0.803 nan 8.370 nan 0.000 0.429 489 K N -1.492 118.961 120.400 0.089 0.000 2.469 489 K HA 0.679 4.999 4.320 0.000 0.000 0.254 489 K C 0.168 176.729 176.600 -0.064 0.000 0.939 489 K CA -0.888 55.420 56.287 0.036 0.000 0.812 489 K CB 1.968 34.473 32.500 0.008 0.000 1.301 489 K HN -0.041 nan 8.250 nan 0.000 0.433 490 G N 2.709 111.384 108.800 -0.207 0.000 2.370 490 G HA2 0.254 4.214 3.960 0.000 0.000 0.272 490 G HA3 0.254 4.214 3.960 0.000 0.000 0.272 490 G C 0.365 175.093 174.900 -0.287 0.000 1.208 490 G CA -0.807 43.992 45.100 -0.503 0.000 0.856 490 G HN 0.619 nan 8.290 nan 0.000 0.500 491 L N 1.581 122.640 121.223 -0.274 0.000 1.938 491 L HA 0.200 4.540 4.340 0.000 0.000 0.212 491 L C 1.821 178.586 176.870 -0.175 0.000 1.085 491 L CA 1.259 55.988 54.840 -0.184 0.000 0.760 491 L CB -0.144 41.813 42.059 -0.170 0.000 0.888 491 L HN 0.716 nan 8.230 nan 0.000 0.433 492 R N -1.415 118.970 120.500 -0.191 0.000 2.817 492 R HA 0.490 4.830 4.340 0.000 0.000 0.268 492 R C -1.491 174.697 176.300 -0.187 0.000 1.027 492 R CA -0.825 55.176 56.100 -0.165 0.000 0.928 492 R CB 1.551 31.771 30.300 -0.135 0.000 1.228 492 R HN -0.170 nan 8.270 nan 0.000 0.469 493 V N 3.346 123.165 119.914 -0.158 0.000 2.408 493 V HA 0.138 4.258 4.120 0.000 0.000 0.267 493 V C 1.375 177.337 176.094 -0.219 0.000 1.047 493 V CA -0.363 61.844 62.300 -0.154 0.000 0.937 493 V CB 0.890 32.652 31.823 -0.102 0.000 0.999 493 V HN 0.665 nan 8.190 nan 0.000 0.472 494 L N 2.486 123.506 121.223 -0.339 0.000 2.102 494 L HA 0.263 4.603 4.340 0.000 0.000 0.202 494 L C 0.857 177.417 176.870 -0.517 0.000 1.076 494 L CA 0.933 55.344 54.840 -0.715 0.000 0.761 494 L CB 0.039 41.268 42.059 -1.382 0.000 0.921 494 L HN 0.634 nan 8.230 nan 0.000 0.444 495 E N -0.322 119.744 120.200 -0.224 0.000 2.321 495 E HA 0.139 4.489 4.350 0.000 0.000 0.278 495 E C -1.219 175.446 176.600 0.107 0.000 0.902 495 E CA -0.359 56.053 56.400 0.020 0.000 0.758 495 E CB 1.478 31.257 29.700 0.131 0.000 1.213 495 E HN 0.200 nan 8.360 nan 0.000 0.426 496 D N 2.796 123.237 120.400 0.069 0.000 2.525 496 D HA 0.072 4.712 4.640 0.000 0.000 0.231 496 D C -0.491 175.824 176.300 0.025 0.000 1.216 496 D CA -0.217 53.803 54.000 0.034 0.000 0.813 496 D CB -0.033 40.763 40.800 -0.007 0.000 1.108 496 D HN 0.452 nan 8.370 nan 0.000 0.524 497 N N 1.200 119.936 118.700 0.060 0.000 2.721 497 N HA -0.192 4.548 4.740 0.000 0.000 0.249 497 N C 1.072 176.588 175.510 0.011 0.000 1.072 497 N CA 1.029 54.106 53.050 0.045 0.000 0.710 497 N CB -1.625 36.882 38.487 0.033 0.000 0.993 497 N HN 0.515 nan 8.380 nan 0.000 0.547 498 S N -1.420 114.287 115.700 0.012 0.000 2.428 498 S HA 0.092 4.562 4.470 0.000 0.000 0.230 498 S C 2.065 176.675 174.600 0.017 0.000 1.014 498 S CA 0.649 58.850 58.200 0.002 0.000 0.957 498 S CB 0.034 63.233 63.200 -0.001 0.000 0.784 498 S HN 0.515 nan 8.310 nan 0.000 0.499 499 A N 2.218 125.059 122.820 0.035 0.000 1.877 499 A HA 0.050 4.370 4.320 0.000 0.000 0.216 499 A C 2.214 179.837 177.584 0.066 0.000 1.186 499 A CA 1.633 53.700 52.037 0.050 0.000 0.620 499 A CB -0.960 18.075 19.000 0.059 0.000 0.822 499 A HN 0.524 nan 8.150 nan 0.000 0.443 500 L N -0.042 121.223 121.223 0.071 0.000 2.141 500 L HA -0.138 4.202 4.340 0.000 0.000 0.209 500 L C 1.879 178.774 176.870 0.042 0.000 1.094 500 L CA 2.466 57.361 54.840 0.092 0.000 0.763 500 L CB -0.569 41.551 42.059 0.102 0.000 0.908 500 L HN 0.418 nan 8.230 nan 0.000 0.437 501 D N -0.522 119.881 120.400 0.004 0.000 2.149 501 D HA -0.194 4.446 4.640 0.000 0.000 0.198 501 D C 1.968 178.265 176.300 -0.006 0.000 0.990 501 D CA 0.912 54.896 54.000 -0.026 0.000 0.839 501 D CB 0.204 40.982 40.800 -0.037 0.000 0.948 501 D HN 0.251 nan 8.370 nan 0.000 0.460 502 K N 0.028 120.439 120.400 0.018 0.000 1.985 502 K HA -0.082 4.238 4.320 0.000 0.000 0.210 502 K C 2.386 179.011 176.600 0.042 0.000 1.047 502 K CA 0.760 57.064 56.287 0.029 0.000 0.932 502 K CB -0.588 31.936 32.500 0.040 0.000 0.716 502 K HN 0.318 nan 8.250 nan 0.000 0.439 503 M N 0.328 119.973 119.600 0.075 0.000 2.086 503 M HA -0.173 4.307 4.480 0.000 0.000 0.261 503 M C 2.060 178.365 176.300 0.009 0.000 1.067 503 M CA 1.196 56.568 55.300 0.120 0.000 1.116 503 M CB -0.333 32.431 32.600 0.273 0.000 1.348 503 M HN -0.026 nan 8.290 nan 0.000 0.407 504 L N 0.273 121.453 121.223 -0.073 0.000 2.265 504 L HA -0.173 4.167 4.340 0.000 0.000 0.215 504 L C 2.337 179.156 176.870 -0.085 0.000 1.117 504 L CA 1.697 56.439 54.840 -0.163 0.000 0.782 504 L CB -0.907 41.082 42.059 -0.116 0.000 0.914 504 L HN 0.374 nan 8.230 nan 0.000 0.441 505 Q N -1.226 118.553 119.800 -0.035 0.000 2.297 505 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 505 Q C 1.899 177.901 176.000 0.003 0.000 0.962 505 Q CA 0.670 56.464 55.803 -0.015 0.000 0.879 505 Q CB 0.080 28.816 28.738 -0.003 0.000 0.947 505 Q HN 0.454 nan 8.270 nan 0.000 0.462 506 N N -0.448 118.260 118.700 0.013 0.000 2.416 506 N HA -0.027 4.713 4.740 0.000 0.000 0.177 506 N C -0.416 175.120 175.510 0.043 0.000 1.036 506 N CA 0.289 53.363 53.050 0.040 0.000 0.901 506 N CB 0.554 39.083 38.487 0.069 0.000 0.976 506 N HN -0.038 nan 8.380 nan 0.000 0.444 507 V N 1.634 121.550 119.914 0.002 0.000 2.539 507 V HA 0.217 4.337 4.120 0.000 0.000 0.292 507 V C 0.139 176.240 176.094 0.012 0.000 1.045 507 V CA -0.632 61.673 62.300 0.010 0.000 0.945 507 V CB 1.737 33.506 31.823 -0.089 0.000 0.993 507 V HN 0.053 nan 8.190 nan 0.000 0.464 508 Q N 3.853 123.683 119.800 0.050 0.000 2.534 508 Q HA 0.302 4.642 4.340 0.000 0.000 0.223 508 Q C -0.358 175.640 176.000 -0.003 0.000 1.239 508 Q CA -0.200 55.622 55.803 0.030 0.000 0.936 508 Q CB 0.309 29.105 28.738 0.096 0.000 1.457 508 Q HN 0.527 nan 8.270 nan 0.000 0.547 509 M N 3.319 122.891 119.600 -0.046 0.000 2.241 509 M HA 0.308 4.788 4.480 0.000 0.000 0.335 509 M C -1.962 174.282 176.300 -0.094 0.000 1.122 509 M CA -2.464 52.795 55.300 -0.069 0.000 1.164 509 M CB -0.260 32.298 32.600 -0.070 0.000 1.459 509 M HN 0.306 nan 8.290 nan 0.000 0.461 510 P HA 0.293 nan 4.420 nan 0.000 0.278 510 P C -0.840 176.383 177.300 -0.128 0.000 1.266 510 P CA -0.424 62.596 63.100 -0.133 0.000 0.807 510 P CB 0.688 32.297 31.700 -0.152 0.000 1.094 511 S N -0.767 114.845 115.700 -0.147 0.000 2.704 511 S HA 0.559 5.029 4.470 0.000 0.000 0.305 511 S C -0.451 174.065 174.600 -0.141 0.000 1.107 511 S CA -0.791 57.337 58.200 -0.121 0.000 0.993 511 S CB 1.589 64.719 63.200 -0.117 0.000 1.110 511 S HN 0.509 nan 8.310 nan 0.000 0.534 512 K N 0.661 121.004 120.400 -0.095 0.000 2.244 512 K HA 0.414 4.734 4.320 0.000 0.000 0.260 512 K C -1.074 175.481 176.600 -0.075 0.000 0.951 512 K CA -0.571 55.664 56.287 -0.086 0.000 0.826 512 K CB 1.201 33.673 32.500 -0.047 0.000 1.108 512 K HN 0.756 nan 8.250 nan 0.000 0.433 513 K N 4.627 124.977 120.400 -0.084 0.000 2.182 513 K HA 0.375 4.695 4.320 0.000 0.000 0.262 513 K C -1.651 174.930 176.600 -0.031 0.000 0.957 513 K CA -0.847 55.407 56.287 -0.055 0.000 0.842 513 K CB 1.096 33.556 32.500 -0.067 0.000 1.099 513 K HN 0.457 nan 8.250 nan 0.000 0.438 514 L N 3.710 124.909 121.223 -0.039 0.000 2.406 514 L HA 0.530 4.870 4.340 0.000 0.000 0.270 514 L C -1.611 175.221 176.870 -0.062 0.000 0.982 514 L CA 0.032 54.853 54.840 -0.031 0.000 0.843 514 L CB 1.522 43.635 42.059 0.091 0.000 1.225 514 L HN 0.876 nan 8.230 nan 0.000 0.412 515 D N 2.566 122.704 120.400 -0.437 0.000 2.867 515 D HA 0.584 5.224 4.640 0.000 0.000 0.308 515 D C -1.279 174.549 176.300 -0.786 0.000 1.202 515 D CA 0.010 53.650 54.000 -0.601 0.000 1.035 515 D CB 1.662 42.126 40.800 -0.560 0.000 1.427 515 D HN 0.215 nan 8.370 nan 0.000 0.570 516 F N -0.445 119.109 119.950 -0.661 0.000 2.691 516 F HA 0.777 5.304 4.527 0.000 0.000 0.334 516 F C -0.777 175.033 175.800 0.017 0.000 1.107 516 F CA -1.132 56.559 58.000 -0.515 0.000 0.991 516 F CB 0.722 39.006 39.000 -1.194 0.000 1.400 516 F HN 0.272 nan 8.300 nan 0.000 0.503 517 I N -0.190 120.671 120.570 0.486 0.000 2.802 517 I HA 0.520 4.690 4.170 0.000 0.000 0.298 517 I C -1.458 174.882 176.117 0.372 0.000 1.176 517 I CA -1.205 60.342 61.300 0.413 0.000 1.025 517 I CB 2.305 40.497 38.000 0.321 0.000 1.243 517 I HN 0.422 nan 8.210 nan 0.000 0.424 518 I N 5.268 126.004 120.570 0.276 0.000 2.352 518 I HA 0.381 4.551 4.170 0.000 0.000 0.290 518 I C -0.527 175.713 176.117 0.204 0.000 1.036 518 I CA -0.254 61.159 61.300 0.187 0.000 1.336 518 I CB 0.765 38.841 38.000 0.126 0.000 1.407 518 I HN 0.435 nan 8.210 nan 0.000 0.497 519 L N 7.410 128.799 121.223 0.277 0.000 2.404 519 L HA 0.433 4.773 4.340 0.000 0.000 0.272 519 L C 0.054 177.070 176.870 0.243 0.000 0.980 519 L CA -0.131 54.871 54.840 0.269 0.000 0.836 519 L CB 1.083 43.349 42.059 0.346 0.000 1.238 519 L HN 0.484 nan 8.230 nan 0.000 0.408 520 N N 2.673 121.453 118.700 0.134 0.000 2.721 520 N HA -0.261 4.479 4.740 0.000 0.000 0.249 520 N C -0.053 175.499 175.510 0.070 0.000 1.072 520 N CA 1.296 54.401 53.050 0.091 0.000 0.710 520 N CB -1.148 37.393 38.487 0.089 0.000 0.993 520 N HN 0.838 nan 8.380 nan 0.000 0.547 521 E N -3.372 116.864 120.200 0.060 0.000 2.694 521 E HA -0.214 4.136 4.350 0.000 0.000 0.272 521 E C -0.883 175.706 176.600 -0.019 0.000 1.040 521 E CA 1.310 57.722 56.400 0.020 0.000 0.809 521 E CB -1.637 28.067 29.700 0.008 0.000 1.389 521 E HN 0.517 nan 8.360 nan 0.000 0.413 522 T N 0.155 114.697 114.554 -0.019 0.000 2.886 522 T HA 0.398 4.748 4.350 0.000 0.000 0.292 522 T C -0.167 174.362 174.700 -0.286 0.000 1.012 522 T CA -0.965 61.021 62.100 -0.189 0.000 0.982 522 T CB 1.684 70.388 68.868 -0.274 0.000 1.018 522 T HN -0.009 nan 8.240 nan 0.000 0.451 523 K N 1.860 122.028 120.400 -0.387 0.000 2.339 523 K HA 0.406 4.726 4.320 0.000 0.000 0.286 523 K C -1.127 175.201 176.600 -0.455 0.000 1.050 523 K CA -0.035 56.014 56.287 -0.396 0.000 0.956 523 K CB 0.302 32.493 32.500 -0.515 0.000 0.990 523 K HN 0.397 nan 8.250 nan 0.000 0.475 524 F N 2.842 122.817 119.950 0.042 0.000 2.496 524 F HA 0.272 4.799 4.527 -0.000 0.000 0.341 524 F C -0.638 175.229 175.800 0.112 0.000 1.134 524 F CA -0.804 57.249 58.000 0.089 0.000 0.968 524 F CB 0.753 39.848 39.000 0.158 0.000 1.205 524 F HN 0.432 nan 8.300 nan 0.000 0.436 525 W N 4.224 125.638 121.300 0.191 0.000 2.251 525 W HA 0.463 5.123 4.660 0.000 0.000 0.329 525 W C -0.401 176.244 176.519 0.210 0.000 1.234 525 W CA -0.390 57.070 57.345 0.191 0.000 1.228 525 W CB 0.526 30.056 29.460 0.117 0.000 1.135 525 W HN 0.450 nan 8.180 nan 0.000 0.576 526 Y N -0.212 120.369 120.300 0.468 0.000 2.615 526 Y HA 0.629 5.179 4.550 -0.000 0.000 0.341 526 Y C -0.855 175.257 175.900 0.352 0.000 1.089 526 Y CA -1.928 56.443 58.100 0.452 0.000 1.049 526 Y CB 1.064 39.934 38.460 0.684 0.000 1.296 526 Y HN 0.560 nan 8.280 nan 0.000 0.470 527 Q N 2.489 122.567 119.800 0.463 0.000 2.433 527 Q HA 0.797 5.137 4.340 0.000 0.000 0.279 527 Q C -1.764 174.395 176.000 0.265 0.000 1.105 527 Q CA -1.169 54.789 55.803 0.260 0.000 0.815 527 Q CB 3.237 32.068 28.738 0.155 0.000 1.403 527 Q HN 0.875 nan 8.270 nan 0.000 0.435 528 M N 2.253 121.921 119.600 0.112 0.000 2.386 528 M HA 0.429 4.909 4.480 0.000 0.000 0.293 528 M C -1.266 174.964 176.300 -0.117 0.000 1.120 528 M CA -0.983 54.296 55.300 -0.034 0.000 0.909 528 M CB 2.294 34.836 32.600 -0.096 0.000 1.661 528 M HN 0.601 nan 8.290 nan 0.000 0.452 529 I N 4.831 125.317 120.570 -0.140 0.000 2.312 529 I HA 0.394 4.564 4.170 0.000 0.000 0.291 529 I C -0.532 175.421 176.117 -0.272 0.000 1.031 529 I CA -0.347 60.845 61.300 -0.179 0.000 1.293 529 I CB 0.215 38.129 38.000 -0.143 0.000 1.403 529 I HN 0.633 nan 8.210 nan 0.000 0.484 530 L N 8.186 129.197 121.223 -0.353 0.000 2.296 530 L HA 0.465 4.805 4.340 0.000 0.000 0.286 530 L C -2.248 174.420 176.870 -0.337 0.000 1.023 530 L CA -1.888 52.631 54.840 -0.536 0.000 0.812 530 L CB 1.388 42.880 42.059 -0.946 0.000 1.223 530 L HN 0.266 nan 8.230 nan 0.000 0.421 531 P HA -0.026 nan 4.420 nan 0.000 0.264 531 P C -2.352 174.921 177.300 -0.046 0.000 1.179 531 P CA -0.570 62.473 63.100 -0.096 0.000 0.763 531 P CB -0.343 31.363 31.700 0.010 0.000 0.806 532 P HA -0.131 nan 4.420 nan 0.000 0.267 532 P C 0.051 177.311 177.300 -0.066 0.000 1.201 532 P CA 0.843 63.843 63.100 -0.167 0.000 0.775 532 P CB -0.032 31.558 31.700 -0.185 0.000 0.854 533 H N -2.004 117.109 119.070 0.072 0.000 2.820 533 H HA -0.202 4.354 4.556 0.000 0.000 0.295 533 H C 0.224 175.619 175.328 0.112 0.000 1.187 533 H CA 0.144 56.238 56.048 0.075 0.000 1.144 533 H CB -2.400 27.398 29.762 0.061 0.000 1.354 533 H HN 0.398 nan 8.280 nan 0.000 0.395 534 F N 2.742 122.681 119.950 -0.018 0.000 2.604 534 F HA 0.068 4.595 4.527 0.000 0.000 0.393 534 F C 0.589 176.387 175.800 -0.003 0.000 1.043 534 F CA 0.152 58.096 58.000 -0.093 0.000 1.227 534 F CB 0.470 39.319 39.000 -0.252 0.000 1.016 534 F HN 0.156 nan 8.300 nan 0.000 0.556 535 D N 6.777 126.865 120.400 -0.519 0.000 2.454 535 D HA 0.124 4.764 4.640 0.000 0.000 0.247 535 D C 0.683 176.615 176.300 -0.614 0.000 1.129 535 D CA -0.347 53.399 54.000 -0.422 0.000 0.877 535 D CB 1.077 41.825 40.800 -0.086 0.000 1.082 535 D HN 0.653 nan 8.370 nan 0.000 0.537 536 K N 0.782 120.717 120.400 -0.775 0.000 2.362 536 K HA -0.122 4.198 4.320 0.000 0.000 0.202 536 K C 1.606 178.159 176.600 -0.080 0.000 1.045 536 K CA 1.042 57.049 56.287 -0.466 0.000 0.936 536 K CB 0.245 32.588 32.500 -0.261 0.000 0.747 536 K HN 0.374 nan 8.250 nan 0.000 0.467 537 S N -0.132 115.513 115.700 -0.091 0.000 2.478 537 S HA 0.047 4.517 4.470 0.000 0.000 0.222 537 S C 0.701 175.289 174.600 -0.020 0.000 1.008 537 S CA -0.003 58.180 58.200 -0.028 0.000 0.928 537 S CB 0.223 63.397 63.200 -0.044 0.000 0.781 537 S HN 0.069 nan 8.310 nan 0.000 0.518 538 K N 1.385 121.761 120.400 -0.040 0.000 2.126 538 K HA 0.325 4.645 4.320 0.000 0.000 0.257 538 K C -0.489 176.080 176.600 -0.051 0.000 1.007 538 K CA -0.448 55.767 56.287 -0.121 0.000 0.928 538 K CB 0.461 32.777 32.500 -0.307 0.000 1.013 538 K HN 0.011 nan 8.250 nan 0.000 0.473 539 K N 2.768 123.083 120.400 -0.142 0.000 2.263 539 K HA 0.225 4.545 4.320 0.000 0.000 0.272 539 K C -0.836 175.669 176.600 -0.159 0.000 1.033 539 K CA -0.239 56.018 56.287 -0.050 0.000 0.884 539 K CB 0.554 33.017 32.500 -0.062 0.000 1.107 539 K HN 0.428 nan 8.250 nan 0.000 0.460 540 Y N 3.228 123.561 120.300 0.056 0.000 2.387 540 Y HA 0.267 4.817 4.550 -0.000 0.000 0.330 540 Y C -1.678 174.160 175.900 -0.103 0.000 1.133 540 Y CA -2.260 55.850 58.100 0.016 0.000 1.152 540 Y CB 0.967 39.505 38.460 0.131 0.000 1.215 540 Y HN 0.441 nan 8.280 nan 0.000 0.466 541 P HA 0.151 nan 4.420 nan 0.000 0.275 541 P C -1.099 176.055 177.300 -0.244 0.000 1.227 541 P CA -0.151 62.683 63.100 -0.442 0.000 0.781 541 P CB 1.441 32.544 31.700 -0.995 0.000 0.906 542 L N 3.417 124.526 121.223 -0.191 0.000 2.346 542 L HA 0.613 4.953 4.340 0.000 0.000 0.274 542 L C -1.171 175.852 176.870 0.255 0.000 1.007 542 L CA -1.135 53.727 54.840 0.036 0.000 0.818 542 L CB 1.812 43.890 42.059 0.031 0.000 1.284 542 L HN 0.172 nan 8.230 nan 0.000 0.424 543 L N 4.778 126.165 121.223 0.274 0.000 2.349 543 L HA 0.502 4.842 4.340 0.000 0.000 0.278 543 L C -1.384 175.689 176.870 0.339 0.000 0.996 543 L CA -0.343 54.725 54.840 0.380 0.000 0.825 543 L CB 1.614 43.870 42.059 0.328 0.000 1.243 543 L HN 0.586 nan 8.230 nan 0.000 0.412 544 L N 5.084 126.560 121.223 0.421 0.000 2.295 544 L HA 0.365 4.705 4.340 0.000 0.000 0.288 544 L C -0.438 176.633 176.870 0.336 0.000 1.079 544 L CA 0.202 55.273 54.840 0.386 0.000 0.830 544 L CB 0.352 42.697 42.059 0.476 0.000 1.200 544 L HN 0.608 nan 8.230 nan 0.000 0.438 545 D N 3.988 124.560 120.400 0.287 0.000 2.295 545 D HA 0.266 4.906 4.640 0.000 0.000 0.248 545 D C -0.970 175.381 176.300 0.084 0.000 1.154 545 D CA 0.074 54.156 54.000 0.136 0.000 0.857 545 D CB 1.360 42.318 40.800 0.264 0.000 1.117 545 D HN 0.273 nan 8.370 nan 0.000 0.468 546 V N 6.073 125.957 119.914 -0.050 0.000 2.709 546 V HA 0.364 4.484 4.120 0.000 0.000 0.308 546 V C -0.932 175.257 176.094 0.159 0.000 1.062 546 V CA -0.596 61.771 62.300 0.111 0.000 0.901 546 V CB 1.693 33.613 31.823 0.162 0.000 1.003 546 V HN 0.617 nan 8.190 nan 0.000 0.425 547 Y N 5.687 126.055 120.300 0.112 0.000 2.488 547 Y HA 0.524 5.074 4.550 -0.000 0.000 0.262 547 Y C 1.759 177.788 175.900 0.216 0.000 1.108 547 Y CA 1.606 59.800 58.100 0.156 0.000 1.299 547 Y CB -0.138 38.402 38.460 0.133 0.000 1.231 547 Y HN 1.453 nan 8.280 nan 0.000 0.507 548 A N 0.285 123.255 122.820 0.250 0.000 3.153 548 A HA -0.168 4.152 4.320 0.000 0.000 0.265 548 A C 1.108 178.603 177.584 -0.148 0.000 1.212 548 A CA 1.079 53.184 52.037 0.113 0.000 1.018 548 A CB -2.483 16.691 19.000 0.289 0.000 1.130 548 A HN 0.910 nan 8.150 nan 0.000 0.873 549 G N -1.004 107.449 108.800 -0.578 0.000 2.599 549 G HA2 0.501 4.461 3.960 0.000 0.000 0.264 549 G HA3 0.501 4.461 3.960 0.000 0.000 0.264 549 G C -2.358 172.100 174.900 -0.738 0.000 1.200 549 G CA -1.050 43.334 45.100 -1.195 0.000 0.896 549 G HN 0.232 nan 8.290 nan 0.000 0.536 550 P HA 0.021 nan 4.420 nan 0.000 0.258 550 P C 0.593 177.645 177.300 -0.414 0.000 1.172 550 P CA 0.349 63.061 63.100 -0.646 0.000 0.762 550 P CB 0.402 31.202 31.700 -1.500 0.000 0.764 551 C N 2.839 121.973 119.300 -0.276 0.000 4.475 551 C HA -0.159 4.301 4.460 0.000 0.000 0.280 551 C C 1.020 175.925 174.990 -0.143 0.000 1.338 551 C CA 1.043 59.897 59.018 -0.273 0.000 1.893 551 C CB -2.662 24.778 27.740 -0.499 0.000 1.299 551 C HN 0.769 nan 8.230 nan 0.000 0.767 552 S N 0.129 115.667 115.700 -0.271 0.000 2.600 552 S HA 0.515 4.985 4.470 0.000 0.000 0.265 552 S C -0.537 174.061 174.600 -0.005 0.000 1.325 552 S CA 0.143 58.136 58.200 -0.346 0.000 1.002 552 S CB 1.538 64.144 63.200 -0.990 0.000 0.921 552 S HN 0.794 nan 8.310 nan 0.000 0.554 553 Q N 0.077 119.966 119.800 0.149 0.000 2.374 553 Q HA 0.309 4.649 4.340 0.000 0.000 0.250 553 Q C -0.539 175.588 176.000 0.212 0.000 0.918 553 Q CA -0.697 55.240 55.803 0.223 0.000 0.778 553 Q CB 1.004 29.949 28.738 0.346 0.000 1.328 553 Q HN 0.642 nan 8.270 nan 0.000 0.445 554 K N 0.751 121.267 120.400 0.194 0.000 2.276 554 K HA 0.282 4.602 4.320 0.000 0.000 0.198 554 K C 0.162 176.873 176.600 0.184 0.000 1.052 554 K CA 0.572 56.984 56.287 0.208 0.000 0.984 554 K CB 0.768 33.409 32.500 0.236 0.000 0.836 554 K HN 0.521 nan 8.250 nan 0.000 0.490 555 A N 3.253 126.189 122.820 0.193 0.000 2.391 555 A HA 0.336 4.656 4.320 0.000 0.000 0.316 555 A C -0.612 177.051 177.584 0.132 0.000 1.381 555 A CA -0.415 51.737 52.037 0.191 0.000 0.998 555 A CB -0.252 18.911 19.000 0.271 0.000 1.147 555 A HN 0.304 nan 8.150 nan 0.000 0.545 556 D N -0.044 120.412 120.400 0.094 0.000 2.867 556 D HA 0.436 5.076 4.640 0.000 0.000 0.308 556 D C 0.505 176.833 176.300 0.046 0.000 1.202 556 D CA 0.305 54.349 54.000 0.074 0.000 1.035 556 D CB 0.136 40.993 40.800 0.095 0.000 1.427 556 D HN 0.130 nan 8.370 nan 0.000 0.570 557 T N -2.344 112.251 114.554 0.068 0.000 3.105 557 T HA 0.300 4.650 4.350 0.000 0.000 0.253 557 T C 0.558 175.234 174.700 -0.039 0.000 1.047 557 T CA -0.330 61.804 62.100 0.057 0.000 0.944 557 T CB -0.493 68.461 68.868 0.143 0.000 1.016 557 T HN 0.283 nan 8.240 nan 0.000 0.544 558 V N 2.615 122.400 119.914 -0.216 0.000 2.655 558 V HA 0.275 4.395 4.120 0.000 0.000 0.300 558 V C 0.159 176.215 176.094 -0.063 0.000 1.044 558 V CA -0.958 61.182 62.300 -0.266 0.000 1.095 558 V CB -0.162 31.392 31.823 -0.448 0.000 0.952 558 V HN 0.490 nan 8.190 nan 0.000 0.485 559 F N 6.019 125.885 119.950 -0.139 0.000 2.438 559 F HA 0.538 5.065 4.527 -0.000 0.000 0.356 559 F C 0.538 176.296 175.800 -0.070 0.000 1.099 559 F CA -0.098 57.847 58.000 -0.093 0.000 1.185 559 F CB 0.302 39.254 39.000 -0.081 0.000 1.115 559 F HN 0.431 nan 8.300 nan 0.000 0.526 560 R N 6.315 126.382 120.500 -0.721 0.000 2.686 560 R HA 0.549 4.889 4.340 0.000 0.000 0.283 560 R C -1.620 174.287 176.300 -0.655 0.000 0.978 560 R CA -1.024 54.793 56.100 -0.472 0.000 0.897 560 R CB 2.084 32.253 30.300 -0.218 0.000 1.192 560 R HN 0.665 nan 8.270 nan 0.000 0.457 561 L N 4.325 125.357 121.223 -0.317 0.000 2.324 561 L HA 0.414 4.754 4.340 0.000 0.000 0.274 561 L C -0.697 176.237 176.870 0.106 0.000 1.012 561 L CA -0.683 54.032 54.840 -0.207 0.000 0.859 561 L CB 0.633 42.672 42.059 -0.034 0.000 1.224 561 L HN 0.751 nan 8.230 nan 0.000 0.429 562 N N 0.291 119.014 118.700 0.038 0.000 3.387 562 N HA 0.167 4.907 4.740 0.000 0.000 0.322 562 N C 0.166 175.413 175.510 -0.439 0.000 1.588 562 N CA -0.904 52.154 53.050 0.013 0.000 0.778 562 N CB 0.219 38.738 38.487 0.054 0.000 1.883 562 N HN 0.310 nan 8.380 nan 0.000 0.628 563 W N 0.589 121.193 121.300 -1.160 0.000 2.363 563 W HA 0.178 4.839 4.660 0.000 0.000 0.296 563 W C 1.969 178.402 176.519 -0.144 0.000 1.212 563 W CA 2.737 59.588 57.345 -0.823 0.000 1.260 563 W CB -0.906 28.162 29.460 -0.652 0.000 1.131 563 W HN 0.695 nan 8.180 nan 0.000 0.530 564 A N -0.410 122.351 122.820 -0.100 0.000 2.024 564 A HA -0.201 4.119 4.320 0.000 0.000 0.220 564 A C 1.910 179.390 177.584 -0.174 0.000 1.164 564 A CA 2.433 54.368 52.037 -0.169 0.000 0.643 564 A CB -1.210 17.784 19.000 -0.011 0.000 0.806 564 A HN 0.324 nan 8.150 nan 0.000 0.451 565 T N -1.475 113.008 114.554 -0.118 0.000 2.777 565 T HA -0.154 4.196 4.350 0.000 0.000 0.266 565 T C 1.802 176.549 174.700 0.078 0.000 1.040 565 T CA 1.491 63.510 62.100 -0.135 0.000 1.141 565 T CB -0.499 68.141 68.868 -0.380 0.000 0.868 565 T HN 0.700 nan 8.240 nan 0.000 0.444 566 Y N 2.047 122.457 120.300 0.183 0.000 2.181 566 Y HA -0.038 4.512 4.550 0.000 0.000 0.288 566 Y C 1.949 177.846 175.900 -0.004 0.000 1.146 566 Y CA 0.984 59.213 58.100 0.213 0.000 1.164 566 Y CB -0.603 37.939 38.460 0.136 0.000 0.982 566 Y HN 0.075 nan 8.280 nan 0.000 0.515 567 L N 0.431 121.236 121.223 -0.696 0.000 2.046 567 L HA -0.217 4.123 4.340 0.000 0.000 0.208 567 L C 2.876 179.490 176.870 -0.427 0.000 1.077 567 L CA 1.400 55.773 54.840 -0.778 0.000 0.747 567 L CB -0.904 40.768 42.059 -0.645 0.000 0.896 567 L HN 0.427 nan 8.230 nan 0.000 0.432 568 A N -1.316 121.340 122.820 -0.273 0.000 1.898 568 A HA -0.172 4.148 4.320 0.000 0.000 0.214 568 A C 2.511 180.030 177.584 -0.109 0.000 1.183 568 A CA 1.669 53.605 52.037 -0.168 0.000 0.622 568 A CB -0.602 18.298 19.000 -0.168 0.000 0.824 568 A HN 0.353 nan 8.150 nan 0.000 0.444 569 S N -1.035 114.617 115.700 -0.081 0.000 2.355 569 S HA -0.115 4.355 4.470 0.000 0.000 0.222 569 S C 1.892 176.506 174.600 0.023 0.000 1.031 569 S CA 2.315 60.520 58.200 0.009 0.000 0.993 569 S CB -0.348 62.925 63.200 0.121 0.000 0.859 569 S HN 0.562 nan 8.310 nan 0.000 0.453 570 T N 0.830 115.353 114.554 -0.051 0.000 3.042 570 T HA 0.233 4.583 4.350 0.000 0.000 0.245 570 T C 1.265 175.922 174.700 -0.073 0.000 1.029 570 T CA 0.292 62.382 62.100 -0.018 0.000 1.120 570 T CB -0.013 68.892 68.868 0.063 0.000 0.917 570 T HN 0.292 nan 8.240 nan 0.000 0.467 571 E N 1.382 121.453 120.200 -0.215 0.000 2.474 571 E HA 0.186 4.536 4.350 0.000 0.000 0.195 571 E C -0.022 176.566 176.600 -0.020 0.000 1.039 571 E CA -0.099 56.225 56.400 -0.126 0.000 0.881 571 E CB -0.294 29.275 29.700 -0.218 0.000 0.970 571 E HN 0.529 nan 8.360 nan 0.000 0.486 572 N N 0.650 119.353 118.700 0.005 0.000 2.721 572 N HA -0.200 4.540 4.740 0.000 0.000 0.249 572 N C -0.756 174.847 175.510 0.155 0.000 1.072 572 N CA 0.244 53.368 53.050 0.124 0.000 0.710 572 N CB -1.240 37.367 38.487 0.200 0.000 0.993 572 N HN 0.212 nan 8.380 nan 0.000 0.547 573 I N 0.972 121.562 120.570 0.033 0.000 2.353 573 I HA 0.294 4.464 4.170 0.000 0.000 0.293 573 I C 0.656 176.757 176.117 -0.026 0.000 0.992 573 I CA -0.717 60.608 61.300 0.042 0.000 1.268 573 I CB 1.132 39.173 38.000 0.068 0.000 1.387 573 I HN 0.033 nan 8.210 nan 0.000 0.478 574 I N 6.657 127.215 120.570 -0.019 0.000 2.396 574 I HA 0.118 4.288 4.170 0.000 0.000 0.289 574 I C -0.340 175.746 176.117 -0.052 0.000 1.056 574 I CA -0.371 60.870 61.300 -0.098 0.000 1.365 574 I CB 0.704 38.642 38.000 -0.102 0.000 1.407 574 I HN 0.215 nan 8.210 nan 0.000 0.509 575 V N 6.916 126.785 119.914 -0.074 0.000 2.333 575 V HA 0.558 4.678 4.120 0.000 0.000 0.274 575 V C 0.480 176.568 176.094 -0.009 0.000 1.028 575 V CA -0.424 61.873 62.300 -0.004 0.000 0.851 575 V CB 0.899 32.713 31.823 -0.015 0.000 1.000 575 V HN 0.828 nan 8.190 nan 0.000 0.456 576 A N 4.112 126.938 122.820 0.011 0.000 2.340 576 A HA 0.915 5.235 4.320 0.000 0.000 0.331 576 A C -0.080 177.607 177.584 0.172 0.000 1.140 576 A CA -0.481 51.541 52.037 -0.026 0.000 0.801 576 A CB 1.547 20.300 19.000 -0.412 0.000 1.234 576 A HN 0.677 nan 8.150 nan 0.000 0.469 577 S N 0.081 115.938 115.700 0.261 0.000 2.542 577 S HA 0.745 5.215 4.470 0.000 0.000 0.293 577 S C -1.313 173.619 174.600 0.554 0.000 1.089 577 S CA -0.317 58.102 58.200 0.366 0.000 0.961 577 S CB 1.305 64.672 63.200 0.279 0.000 1.062 577 S HN 0.742 nan 8.310 nan 0.000 0.483 578 F N 1.827 122.011 119.950 0.389 0.000 2.547 578 F HA 0.467 4.994 4.527 -0.000 0.000 0.316 578 F C -1.432 174.563 175.800 0.326 0.000 1.121 578 F CA -0.705 57.549 58.000 0.422 0.000 0.911 578 F CB 1.349 40.578 39.000 0.381 0.000 1.179 578 F HN 0.378 nan 8.300 nan 0.000 0.443 579 D N 4.678 124.845 120.400 -0.388 0.000 2.396 579 D HA 0.378 5.018 4.640 0.000 0.000 0.225 579 D C 0.317 176.320 176.300 -0.496 0.000 1.121 579 D CA 0.187 54.048 54.000 -0.232 0.000 0.853 579 D CB 1.539 42.355 40.800 0.028 0.000 1.043 579 D HN 0.780 nan 8.370 nan 0.000 0.500 580 G N 1.456 110.169 108.800 -0.144 0.000 2.702 580 G HA2 0.350 4.310 3.960 0.000 0.000 0.254 580 G HA3 0.350 4.310 3.960 0.000 0.000 0.254 580 G C -0.072 174.925 174.900 0.162 0.000 1.380 580 G CA -0.814 44.299 45.100 0.023 0.000 1.042 580 G HN 0.293 nan 8.290 nan 0.000 0.557 581 R N -0.544 120.048 120.500 0.153 0.000 2.449 581 R HA 0.400 4.740 4.340 0.000 0.000 0.296 581 R C 1.120 177.517 176.300 0.162 0.000 1.047 581 R CA 1.460 57.684 56.100 0.207 0.000 1.018 581 R CB 0.586 30.985 30.300 0.165 0.000 0.962 581 R HN 1.011 nan 8.270 nan 0.000 0.428 582 G N 1.408 110.281 108.800 0.122 0.000 2.352 582 G HA2 -0.302 3.658 3.960 0.000 0.000 0.204 582 G HA3 -0.302 3.658 3.960 0.000 0.000 0.204 582 G C 0.148 175.040 174.900 -0.013 0.000 1.004 582 G CA -0.037 45.099 45.100 0.060 0.000 0.648 582 G HN 0.695 nan 8.290 nan 0.000 0.491 583 S N 0.603 116.308 115.700 0.008 0.000 2.580 583 S HA 0.592 5.062 4.470 0.000 0.000 0.266 583 S C 0.853 175.419 174.600 -0.058 0.000 1.354 583 S CA 0.611 58.793 58.200 -0.030 0.000 1.008 583 S CB 1.590 64.813 63.200 0.037 0.000 0.898 583 S HN 1.707 nan 8.310 nan 0.000 0.555 584 G N -0.921 107.809 108.800 -0.118 0.000 2.601 584 G HA2 0.519 4.479 3.960 0.000 0.000 0.317 584 G HA3 0.519 4.479 3.960 0.000 0.000 0.317 584 G C -0.959 173.832 174.900 -0.182 0.000 1.246 584 G CA -1.145 43.749 45.100 -0.343 0.000 1.012 584 G HN 1.036 nan 8.290 nan 0.000 0.494 585 Y N -2.354 117.939 120.300 -0.010 0.000 4.272 585 Y HA -0.212 4.338 4.550 0.000 0.000 0.232 585 Y C 1.156 177.054 175.900 -0.003 0.000 1.149 585 Y CA 0.871 58.971 58.100 0.001 0.000 1.961 585 Y CB -2.034 36.447 38.460 0.034 0.000 1.611 585 Y HN 0.516 nan 8.280 nan 0.000 0.682 586 Q N -0.020 119.786 119.800 0.009 0.000 2.055 586 Q HA 0.477 4.817 4.340 0.000 0.000 0.226 586 Q C 0.765 176.596 176.000 -0.282 0.000 0.805 586 Q CA 0.168 55.968 55.803 -0.004 0.000 1.072 586 Q CB 1.760 30.505 28.738 0.011 0.000 1.219 586 Q HN 0.618 nan 8.270 nan 0.000 0.451 587 G N 0.742 109.254 108.800 -0.479 0.000 2.690 587 G HA2 -0.194 3.766 3.960 0.000 0.000 0.686 587 G HA3 -0.194 3.766 3.960 0.000 0.000 0.686 587 G C -0.320 174.226 174.900 -0.590 0.000 1.277 587 G CA -0.484 44.105 45.100 -0.852 0.000 0.799 587 G HN 0.139 nan 8.290 nan 0.000 0.613 588 D N 0.203 120.207 120.400 -0.658 0.000 2.221 588 D HA -0.092 4.548 4.640 0.000 0.000 0.204 588 D C 2.227 178.249 176.300 -0.464 0.000 0.982 588 D CA 1.544 55.093 54.000 -0.752 0.000 0.857 588 D CB 0.043 40.298 40.800 -0.907 0.000 0.934 588 D HN 0.513 nan 8.370 nan 0.000 0.475 589 K N 0.773 120.948 120.400 -0.376 0.000 2.032 589 K HA -0.088 4.232 4.320 0.000 0.000 0.209 589 K C 1.978 178.497 176.600 -0.135 0.000 1.048 589 K CA 1.015 57.169 56.287 -0.222 0.000 0.927 589 K CB -0.358 32.020 32.500 -0.204 0.000 0.712 589 K HN 0.161 nan 8.250 nan 0.000 0.441 590 I N -0.433 120.052 120.570 -0.143 0.000 2.296 590 I HA -0.138 4.032 4.170 0.000 0.000 0.242 590 I C 2.530 178.653 176.117 0.010 0.000 1.087 590 I CA 1.043 62.328 61.300 -0.024 0.000 1.393 590 I CB -0.178 37.814 38.000 -0.014 0.000 1.093 590 I HN 0.248 nan 8.210 nan 0.000 0.421 591 M N 0.118 119.687 119.600 -0.053 0.000 2.213 591 M HA -0.232 4.248 4.480 0.000 0.000 0.263 591 M C 1.706 178.104 176.300 0.163 0.000 1.062 591 M CA 1.936 57.254 55.300 0.029 0.000 1.105 591 M CB -0.173 32.394 32.600 -0.054 0.000 1.385 591 M HN 0.245 nan 8.290 nan 0.000 0.417 592 H N -0.609 118.341 119.070 -0.200 0.000 2.539 592 H HA 0.335 4.891 4.556 0.000 0.000 0.269 592 H C 1.738 177.058 175.328 -0.014 0.000 0.980 592 H CA 0.565 56.497 56.048 -0.194 0.000 1.152 592 H CB -0.216 29.343 29.762 -0.339 0.000 1.407 592 H HN 0.454 nan 8.280 nan 0.000 0.564 593 A N 0.917 123.811 122.820 0.122 0.000 2.019 593 A HA -0.099 4.221 4.320 0.000 0.000 0.219 593 A C 1.692 179.422 177.584 0.243 0.000 1.164 593 A CA 1.489 53.592 52.037 0.110 0.000 0.644 593 A CB -0.597 18.429 19.000 0.044 0.000 0.805 593 A HN 0.407 nan 8.150 nan 0.000 0.449 594 I N -2.548 118.167 120.570 0.242 0.000 3.904 594 I HA 0.178 4.348 4.170 0.000 0.000 0.333 594 I C 0.339 176.543 176.117 0.145 0.000 1.361 594 I CA -0.777 60.663 61.300 0.232 0.000 1.116 594 I CB -0.894 37.221 38.000 0.191 0.000 1.028 594 I HN 0.218 nan 8.210 nan 0.000 0.398 595 N N 2.929 121.738 118.700 0.182 0.000 2.359 595 N HA -0.072 4.668 4.740 0.000 0.000 0.261 595 N C 0.273 175.814 175.510 0.051 0.000 1.267 595 N CA 0.254 53.407 53.050 0.173 0.000 0.864 595 N CB 0.276 38.847 38.487 0.141 0.000 1.063 595 N HN 0.364 nan 8.380 nan 0.000 0.474 596 R N 0.563 121.063 120.500 0.000 0.000 4.016 596 R HA -0.153 4.187 4.340 0.000 0.000 0.385 596 R C -0.394 175.762 176.300 -0.239 0.000 1.158 596 R CA 0.976 57.025 56.100 -0.085 0.000 1.117 596 R CB -0.770 29.503 30.300 -0.045 0.000 1.635 596 R HN 0.672 nan 8.270 nan 0.000 0.560 597 R N 0.457 120.836 120.500 -0.201 0.000 2.701 597 R HA 0.213 4.553 4.340 0.000 0.000 0.281 597 R C -0.865 175.421 176.300 -0.023 0.000 1.367 597 R CA -0.652 55.248 56.100 -0.333 0.000 1.510 597 R CB 0.469 30.610 30.300 -0.265 0.000 1.306 597 R HN -0.117 nan 8.270 nan 0.000 0.682 598 L N 0.429 121.691 121.223 0.064 0.000 2.416 598 L HA 0.313 4.653 4.340 0.000 0.000 0.272 598 L C 1.441 178.554 176.870 0.406 0.000 1.161 598 L CA 1.134 56.074 54.840 0.167 0.000 0.845 598 L CB 0.676 42.650 42.059 -0.142 0.000 1.119 598 L HN 0.811 nan 8.230 nan 0.000 0.464 599 G N 1.214 110.283 108.800 0.450 0.000 2.149 599 G HA2 -0.291 3.669 3.960 0.000 0.000 0.235 599 G HA3 -0.291 3.669 3.960 0.000 0.000 0.235 599 G C 0.543 175.528 174.900 0.141 0.000 1.018 599 G CA 0.813 46.123 45.100 0.350 0.000 0.728 599 G HN 0.876 nan 8.290 nan 0.000 0.508 600 T N -3.681 110.911 114.554 0.065 0.000 3.463 600 T HA 0.438 4.788 4.350 0.000 0.000 0.203 600 T C 1.679 176.280 174.700 -0.165 0.000 0.955 600 T CA 0.988 62.985 62.100 -0.172 0.000 1.230 600 T CB 0.012 68.607 68.868 -0.455 0.000 1.392 600 T HN 0.155 nan 8.240 nan 0.000 0.361 601 F N 3.216 123.225 119.950 0.098 0.000 2.259 601 F HA 0.208 4.735 4.527 0.000 0.000 0.298 601 F C 2.761 178.613 175.800 0.086 0.000 1.088 601 F CA 0.859 58.904 58.000 0.074 0.000 1.358 601 F CB -0.438 38.600 39.000 0.064 0.000 1.040 601 F HN 0.450 nan 8.300 nan 0.000 0.505 602 E N 0.708 121.071 120.200 0.272 0.000 2.208 602 E HA -0.098 4.252 4.350 0.000 0.000 0.193 602 E C 2.055 178.780 176.600 0.208 0.000 0.988 602 E CA 1.189 57.735 56.400 0.243 0.000 0.828 602 E CB -0.921 28.933 29.700 0.257 0.000 0.763 602 E HN 0.291 nan 8.360 nan 0.000 0.478 603 V N 1.698 121.707 119.914 0.159 0.000 2.255 603 V HA -0.214 3.906 4.120 0.000 0.000 0.243 603 V C 2.340 178.474 176.094 0.067 0.000 1.038 603 V CA 2.159 64.508 62.300 0.082 0.000 1.008 603 V CB -0.618 31.212 31.823 0.012 0.000 0.645 603 V HN 0.199 nan 8.190 nan 0.000 0.449 604 E N 0.108 120.351 120.200 0.072 0.000 2.130 604 E HA -0.266 4.084 4.350 0.000 0.000 0.196 604 E C 1.918 178.536 176.600 0.030 0.000 0.998 604 E CA 1.650 58.086 56.400 0.060 0.000 0.806 604 E CB -0.199 29.561 29.700 0.100 0.000 0.738 604 E HN 0.574 nan 8.360 nan 0.000 0.459 605 D N 0.103 120.539 120.400 0.060 0.000 2.144 605 D HA -0.135 4.505 4.640 0.000 0.000 0.199 605 D C 1.960 178.176 176.300 -0.140 0.000 0.984 605 D CA 0.796 54.788 54.000 -0.014 0.000 0.834 605 D CB -0.097 40.777 40.800 0.125 0.000 0.955 605 D HN 0.118 nan 8.370 nan 0.000 0.465 606 Q N 0.003 119.821 119.800 0.029 0.000 2.119 606 Q HA -0.027 4.313 4.340 0.000 0.000 0.201 606 Q C 2.535 178.567 176.000 0.053 0.000 0.972 606 Q CA 0.480 56.313 55.803 0.050 0.000 0.847 606 Q CB -0.012 28.818 28.738 0.153 0.000 0.903 606 Q HN 0.429 nan 8.270 nan 0.000 0.433 607 I N 0.657 121.272 120.570 0.075 0.000 2.163 607 I HA -0.263 3.907 4.170 0.000 0.000 0.240 607 I C 2.411 178.482 176.117 -0.077 0.000 1.081 607 I CA 1.273 62.657 61.300 0.140 0.000 1.353 607 I CB -0.266 37.804 38.000 0.116 0.000 1.054 607 I HN 0.136 nan 8.210 nan 0.000 0.407 608 E N 1.504 121.600 120.200 -0.173 0.000 2.160 608 E HA -0.222 4.128 4.350 0.000 0.000 0.195 608 E C 2.059 178.369 176.600 -0.483 0.000 0.991 608 E CA 1.597 57.831 56.400 -0.276 0.000 0.810 608 E CB -0.156 29.398 29.700 -0.244 0.000 0.742 608 E HN 0.435 nan 8.360 nan 0.000 0.466 609 A N 0.816 123.208 122.820 -0.713 0.000 1.883 609 A HA -0.099 4.221 4.320 0.000 0.000 0.217 609 A C 2.484 179.448 177.584 -1.033 0.000 1.186 609 A CA 2.265 53.617 52.037 -1.141 0.000 0.624 609 A CB -1.165 17.067 19.000 -1.280 0.000 0.822 609 A HN 0.412 nan 8.150 nan 0.000 0.444 610 A N -0.503 122.069 122.820 -0.413 0.000 1.933 610 A HA -0.162 4.158 4.320 0.000 0.000 0.218 610 A C 2.241 179.654 177.584 -0.284 0.000 1.175 610 A CA 1.515 53.444 52.037 -0.180 0.000 0.628 610 A CB -0.477 18.383 19.000 -0.234 0.000 0.814 610 A HN 0.542 nan 8.150 nan 0.000 0.444 611 R N -0.917 119.392 120.500 -0.319 0.000 2.120 611 R HA -0.116 4.224 4.340 0.000 0.000 0.234 611 R C 2.321 178.454 176.300 -0.279 0.000 1.123 611 R CA 1.348 57.291 56.100 -0.261 0.000 0.975 611 R CB -0.186 29.986 30.300 -0.214 0.000 0.866 611 R HN 0.544 nan 8.270 nan 0.000 0.446 612 Q N -0.408 119.142 119.800 -0.416 0.000 2.083 612 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 612 Q C 1.954 177.745 176.000 -0.348 0.000 0.969 612 Q CA 1.283 56.840 55.803 -0.409 0.000 0.838 612 Q CB -0.101 28.323 28.738 -0.524 0.000 0.900 612 Q HN 0.277 nan 8.270 nan 0.000 0.436 613 F N 0.801 120.595 119.950 -0.260 0.000 2.234 613 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 613 F C 2.562 178.146 175.800 -0.360 0.000 1.087 613 F CA 0.610 58.425 58.000 -0.310 0.000 1.340 613 F CB -0.882 37.967 39.000 -0.252 0.000 1.031 613 F HN -0.060 nan 8.300 nan 0.000 0.500 614 S N -0.084 115.539 115.700 -0.127 0.000 2.359 614 S HA -0.205 4.265 4.470 0.000 0.000 0.224 614 S C 2.034 176.524 174.600 -0.184 0.000 1.035 614 S CA 1.242 59.340 58.200 -0.170 0.000 1.018 614 S CB -0.277 62.831 63.200 -0.155 0.000 0.876 614 S HN 0.314 nan 8.310 nan 0.000 0.448 615 K N 0.444 120.749 120.400 -0.157 0.000 2.360 615 K HA 0.040 4.360 4.320 0.000 0.000 0.201 615 K C 1.801 178.333 176.600 -0.113 0.000 1.046 615 K CA 0.854 57.070 56.287 -0.119 0.000 0.945 615 K CB -0.181 32.261 32.500 -0.096 0.000 0.750 615 K HN 0.402 nan 8.250 nan 0.000 0.464 616 M N -0.970 118.523 119.600 -0.178 0.000 2.476 616 M HA -0.031 4.449 4.480 0.000 0.000 0.262 616 M C 1.250 177.436 176.300 -0.190 0.000 1.079 616 M CA 1.170 56.371 55.300 -0.164 0.000 1.104 616 M CB 0.207 32.667 32.600 -0.233 0.000 1.409 616 M HN 0.427 nan 8.290 nan 0.000 0.467 617 G N 0.811 109.453 108.800 -0.263 0.000 2.179 617 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 617 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 617 G C 0.416 175.310 174.900 -0.011 0.000 0.977 617 G CA 0.428 45.466 45.100 -0.104 0.000 0.641 617 G HN 0.658 nan 8.290 nan 0.000 0.533 618 F N -0.561 119.446 119.950 0.095 0.000 2.654 618 F HA 0.749 5.276 4.527 -0.000 0.000 0.303 618 F C 0.188 176.107 175.800 0.199 0.000 1.099 618 F CA -1.037 57.053 58.000 0.151 0.000 1.270 618 F CB 0.389 39.515 39.000 0.210 0.000 1.024 618 F HN 0.045 nan 8.300 nan 0.000 0.548 619 V N 1.902 121.757 119.914 -0.098 0.000 2.357 619 V HA 0.159 4.279 4.120 0.000 0.000 0.284 619 V C -0.588 175.474 176.094 -0.052 0.000 1.018 619 V CA -0.763 61.511 62.300 -0.043 0.000 0.841 619 V CB 1.229 32.955 31.823 -0.161 0.000 0.991 619 V HN 0.125 nan 8.190 nan 0.000 0.437 620 D N 4.410 124.789 120.400 -0.036 0.000 2.346 620 D HA -0.009 4.631 4.640 0.000 0.000 0.267 620 D C 1.072 177.310 176.300 -0.103 0.000 1.320 620 D CA -0.038 53.913 54.000 -0.082 0.000 0.951 620 D CB 0.575 41.308 40.800 -0.112 0.000 1.079 620 D HN 0.659 nan 8.370 nan 0.000 0.509 621 N N 3.026 121.669 118.700 -0.094 0.000 2.383 621 N HA -0.057 4.683 4.740 0.000 0.000 0.192 621 N C 0.780 176.239 175.510 -0.084 0.000 1.141 621 N CA 0.171 53.160 53.050 -0.103 0.000 0.851 621 N CB 0.073 38.492 38.487 -0.113 0.000 0.976 621 N HN 0.334 nan 8.380 nan 0.000 0.465 622 K N 0.156 120.515 120.400 -0.069 0.000 2.365 622 K HA 0.154 4.474 4.320 0.000 0.000 0.197 622 K C 0.171 176.765 176.600 -0.011 0.000 1.042 622 K CA 0.416 56.682 56.287 -0.036 0.000 0.987 622 K CB 0.298 32.780 32.500 -0.031 0.000 0.779 622 K HN 0.203 nan 8.250 nan 0.000 0.484 623 R N 1.312 121.768 120.500 -0.072 0.000 2.868 623 R HA 0.348 4.688 4.340 0.000 0.000 0.289 623 R C -0.836 175.390 176.300 -0.124 0.000 1.443 623 R CA -0.124 55.913 56.100 -0.105 0.000 1.651 623 R CB 0.525 30.584 30.300 -0.402 0.000 1.242 623 R HN 0.001 nan 8.270 nan 0.000 0.621 624 I N 1.031 121.670 120.570 0.116 0.000 2.378 624 I HA 0.561 4.731 4.170 0.000 0.000 0.291 624 I C 0.078 176.481 176.117 0.476 0.000 0.992 624 I CA -0.811 60.602 61.300 0.188 0.000 1.154 624 I CB 1.854 39.810 38.000 -0.073 0.000 1.315 624 I HN 0.279 nan 8.210 nan 0.000 0.448 625 A N 7.043 130.250 122.820 0.645 0.000 2.387 625 A HA 0.923 5.243 4.320 0.000 0.000 0.303 625 A C -1.112 176.833 177.584 0.603 0.000 1.145 625 A CA -0.654 51.742 52.037 0.599 0.000 0.801 625 A CB 2.163 21.399 19.000 0.393 0.000 1.342 625 A HN 0.750 nan 8.150 nan 0.000 0.440 626 I N 0.442 121.259 120.570 0.413 0.000 2.802 626 I HA 0.742 4.912 4.170 0.000 0.000 0.298 626 I C -1.811 174.540 176.117 0.390 0.000 1.176 626 I CA -0.622 60.845 61.300 0.278 0.000 1.025 626 I CB 1.708 39.579 38.000 -0.214 0.000 1.243 626 I HN 0.932 nan 8.210 nan 0.000 0.424 627 W N 6.763 128.179 121.300 0.194 0.000 3.137 627 W HA 0.846 5.506 4.660 -0.000 0.000 0.324 627 W C -1.593 175.062 176.519 0.227 0.000 1.253 627 W CA -1.014 56.458 57.345 0.211 0.000 1.183 627 W CB 1.108 30.744 29.460 0.293 0.000 1.424 627 W HN 0.850 nan 8.180 nan 0.000 0.566 628 G N 0.879 109.621 108.800 -0.098 0.000 2.616 628 G HA2 0.407 4.367 3.960 0.000 0.000 0.294 628 G HA3 0.407 4.367 3.960 0.000 0.000 0.294 628 G C -2.660 172.198 174.900 -0.070 0.000 1.489 628 G CA -0.745 44.131 45.100 -0.373 0.000 0.836 628 G HN 0.626 nan 8.290 nan 0.000 0.527 629 W N 1.232 122.367 121.300 -0.274 0.000 2.647 629 W HA 0.596 5.256 4.660 -0.000 0.000 0.353 629 W C 0.973 177.442 176.519 -0.083 0.000 1.080 629 W CA 0.616 57.885 57.345 -0.127 0.000 1.208 629 W CB 1.693 31.081 29.460 -0.121 0.000 1.396 629 W HN 1.085 nan 8.180 nan 0.000 0.573 630 S N 1.243 117.169 115.700 0.377 0.000 4.112 630 S HA -0.433 4.037 4.470 0.000 0.000 0.602 630 S C 0.866 175.580 174.600 0.189 0.000 1.939 630 S CA 1.723 60.129 58.200 0.345 0.000 4.230 630 S CB -1.650 61.787 63.200 0.394 0.000 0.245 630 S HN 0.763 nan 8.310 nan 0.000 0.530 631 Y N 2.789 123.145 120.300 0.093 0.000 2.224 631 Y HA -0.021 4.529 4.550 -0.000 0.000 0.289 631 Y C 2.483 178.553 175.900 0.284 0.000 1.146 631 Y CA 2.006 60.246 58.100 0.233 0.000 1.182 631 Y CB -0.935 37.777 38.460 0.420 0.000 0.983 631 Y HN 0.558 nan 8.280 nan 0.000 0.524 632 G N -0.879 108.175 108.800 0.422 0.000 2.470 632 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 632 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 632 G C 1.778 176.765 174.900 0.145 0.000 1.121 632 G CA 0.741 46.011 45.100 0.283 0.000 0.766 632 G HN 0.576 nan 8.290 nan 0.000 0.553 633 G N -0.199 108.673 108.800 0.119 0.000 2.394 633 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 633 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 633 G C 1.505 176.446 174.900 0.069 0.000 1.165 633 G CA 0.878 46.019 45.100 0.069 0.000 0.784 633 G HN 0.450 nan 8.290 nan 0.000 0.535 634 Y N 1.114 121.354 120.300 -0.101 0.000 2.097 634 Y HA -0.206 4.344 4.550 0.000 0.000 0.282 634 Y C 2.820 178.660 175.900 -0.101 0.000 1.152 634 Y CA 1.964 59.944 58.100 -0.199 0.000 1.136 634 Y CB -0.250 37.935 38.460 -0.458 0.000 0.975 634 Y HN 0.031 nan 8.280 nan 0.000 0.498 635 V N -0.183 119.685 119.914 -0.076 0.000 2.407 635 V HA -0.318 3.802 4.120 0.000 0.000 0.248 635 V C 2.266 178.284 176.094 -0.127 0.000 1.055 635 V CA 2.360 64.603 62.300 -0.096 0.000 1.049 635 V CB -0.978 30.960 31.823 0.191 0.000 0.662 635 V HN 0.537 nan 8.190 nan 0.000 0.455 636 T N -0.218 114.305 114.554 -0.051 0.000 2.684 636 T HA -0.185 4.165 4.350 0.000 0.000 0.267 636 T C 2.132 176.780 174.700 -0.088 0.000 1.036 636 T CA 1.982 64.048 62.100 -0.056 0.000 1.148 636 T CB -0.237 68.671 68.868 0.065 0.000 0.863 636 T HN 0.530 nan 8.240 nan 0.000 0.436 637 S N 1.135 116.810 115.700 -0.042 0.000 2.368 637 S HA -0.018 4.452 4.470 0.000 0.000 0.224 637 S C 2.165 176.670 174.600 -0.159 0.000 1.029 637 S CA 0.897 59.085 58.200 -0.020 0.000 0.988 637 S CB -0.287 62.950 63.200 0.061 0.000 0.838 637 S HN 0.299 nan 8.310 nan 0.000 0.462 638 M N 1.086 120.510 119.600 -0.293 0.000 2.080 638 M HA -0.060 4.420 4.480 0.000 0.000 0.260 638 M C 2.262 178.404 176.300 -0.263 0.000 1.068 638 M CA 1.195 56.305 55.300 -0.318 0.000 1.109 638 M CB -1.573 30.744 32.600 -0.471 0.000 1.342 638 M HN 0.172 nan 8.290 nan 0.000 0.405 639 V N 0.692 120.450 119.914 -0.260 0.000 2.261 639 V HA -0.257 3.863 4.120 0.000 0.000 0.246 639 V C 2.559 178.467 176.094 -0.309 0.000 1.047 639 V CA 1.531 63.677 62.300 -0.256 0.000 1.015 639 V CB -0.669 30.945 31.823 -0.348 0.000 0.642 639 V HN 0.408 nan 8.190 nan 0.000 0.446 640 L N 0.371 121.344 121.223 -0.417 0.000 2.187 640 L HA -0.082 4.258 4.340 0.000 0.000 0.213 640 L C 2.075 178.422 176.870 -0.871 0.000 1.100 640 L CA 1.496 55.997 54.840 -0.566 0.000 0.765 640 L CB -0.656 41.024 42.059 -0.631 0.000 0.904 640 L HN 0.482 nan 8.230 nan 0.000 0.437 641 G N -1.665 106.640 108.800 -0.826 0.000 3.523 641 G HA2 0.036 3.996 3.960 0.000 0.000 0.270 641 G HA3 0.036 3.996 3.960 0.000 0.000 0.270 641 G C 1.274 176.005 174.900 -0.281 0.000 1.134 641 G CA 0.525 45.225 45.100 -0.667 0.000 0.825 641 G HN 0.393 nan 8.290 nan 0.000 0.534 642 S N -1.154 114.407 115.700 -0.232 0.000 2.503 642 S HA 0.338 4.808 4.470 0.000 0.000 0.215 642 S C 1.875 176.425 174.600 -0.084 0.000 1.003 642 S CA 1.004 59.130 58.200 -0.123 0.000 0.910 642 S CB 0.098 63.244 63.200 -0.090 0.000 0.790 642 S HN 1.329 nan 8.310 nan 0.000 0.514 643 G N 1.613 110.354 108.800 -0.097 0.000 2.143 643 G HA2 -0.349 3.611 3.960 0.000 0.000 0.248 643 G HA3 -0.349 3.611 3.960 0.000 0.000 0.248 643 G C 0.998 175.881 174.900 -0.028 0.000 0.991 643 G CA 0.962 46.028 45.100 -0.058 0.000 0.689 643 G HN 1.277 nan 8.290 nan 0.000 0.522 644 S N -0.455 115.238 115.700 -0.013 0.000 2.406 644 S HA 0.308 4.778 4.470 0.000 0.000 0.228 644 S C 2.436 177.035 174.600 -0.002 0.000 1.020 644 S CA 1.673 59.875 58.200 0.004 0.000 0.965 644 S CB -0.283 62.938 63.200 0.036 0.000 0.798 644 S HN 2.409 nan 8.310 nan 0.000 0.488 645 G N -0.035 108.772 108.800 0.013 0.000 2.143 645 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 645 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 645 G C 0.610 175.495 174.900 -0.024 0.000 0.991 645 G CA 0.376 45.477 45.100 0.003 0.000 0.689 645 G HN 0.671 nan 8.290 nan 0.000 0.522 646 V N -0.809 119.078 119.914 -0.045 0.000 2.500 646 V HA 0.314 4.434 4.120 0.000 0.000 0.243 646 V C 1.368 177.279 176.094 -0.305 0.000 1.039 646 V CA 1.293 63.448 62.300 -0.241 0.000 1.053 646 V CB -0.316 31.248 31.823 -0.432 0.000 0.695 646 V HN 0.291 nan 8.190 nan 0.000 0.463 647 F N 0.249 120.212 119.950 0.021 0.000 2.385 647 F HA 0.364 4.891 4.527 0.000 0.000 0.336 647 F C 1.213 177.054 175.800 0.069 0.000 1.100 647 F CA -0.130 57.909 58.000 0.065 0.000 1.116 647 F CB 1.114 40.155 39.000 0.067 0.000 1.166 647 F HN -0.213 nan 8.300 nan 0.000 0.511 648 K N 1.156 121.728 120.400 0.287 0.000 2.121 648 K HA 0.133 4.453 4.320 0.000 0.000 0.203 648 K C 0.146 176.873 176.600 0.212 0.000 1.041 648 K CA 0.805 57.215 56.287 0.205 0.000 0.969 648 K CB 0.298 32.922 32.500 0.206 0.000 0.799 648 K HN 0.812 nan 8.250 nan 0.000 0.456 649 c N -2.181 116.575 118.600 0.260 0.000 3.259 649 c HA 0.949 5.519 4.570 0.000 0.000 0.328 649 c C 0.010 174.318 174.090 0.362 0.000 1.425 649 c CA -0.462 56.040 56.329 0.288 0.000 1.465 649 c CB 1.080 43.680 42.510 0.151 0.000 1.890 649 c HN 0.445 nan 8.230 nan 0.000 0.450 650 G N -0.342 108.750 108.800 0.488 0.000 2.547 650 G HA2 0.643 4.603 3.960 0.000 0.000 0.291 650 G HA3 0.643 4.603 3.960 0.000 0.000 0.291 650 G C -2.110 173.012 174.900 0.371 0.000 1.471 650 G CA -0.634 44.720 45.100 0.423 0.000 0.798 650 G HN 0.985 nan 8.290 nan 0.000 0.504 651 I N 0.968 121.722 120.570 0.306 0.000 2.468 651 I HA 0.558 4.728 4.170 0.000 0.000 0.285 651 I C 0.237 176.469 176.117 0.191 0.000 1.039 651 I CA -0.895 60.476 61.300 0.117 0.000 1.074 651 I CB 2.062 40.117 38.000 0.091 0.000 1.228 651 I HN 0.687 nan 8.210 nan 0.000 0.436 652 A N 6.742 129.590 122.820 0.047 0.000 2.260 652 A HA 0.747 5.067 4.320 0.000 0.000 0.314 652 A C -0.547 176.955 177.584 -0.137 0.000 1.257 652 A CA -0.444 51.618 52.037 0.042 0.000 0.871 652 A CB 0.892 19.976 19.000 0.139 0.000 1.166 652 A HN 0.448 nan 8.150 nan 0.000 0.522 653 V N 2.382 122.171 119.914 -0.209 0.000 2.384 653 V HA 0.543 4.663 4.120 0.000 0.000 0.287 653 V C 0.921 176.613 176.094 -0.669 0.000 1.020 653 V CA 0.351 62.302 62.300 -0.582 0.000 0.850 653 V CB 0.698 31.887 31.823 -1.056 0.000 0.987 653 V HN 2.023 nan 8.190 nan 0.000 0.436 654 A N 5.784 128.200 122.820 -0.673 0.000 2.511 654 A HA -0.105 4.215 4.320 0.000 0.000 0.297 654 A C -1.719 175.712 177.584 -0.255 0.000 1.476 654 A CA 0.461 52.035 52.037 -0.773 0.000 0.757 654 A CB -1.588 17.019 19.000 -0.655 0.000 1.072 654 A HN 0.614 nan 8.150 nan 0.000 0.413 655 P HA 0.442 nan 4.420 nan 0.000 0.276 655 P C 0.075 177.337 177.300 -0.063 0.000 1.252 655 P CA -0.301 62.772 63.100 -0.045 0.000 0.802 655 P CB 1.057 32.759 31.700 0.003 0.000 1.035 656 V N 1.468 121.264 119.914 -0.196 0.000 2.546 656 V HA 0.092 4.212 4.120 0.000 0.000 0.284 656 V C 1.795 177.749 176.094 -0.234 0.000 1.050 656 V CA 0.584 62.646 62.300 -0.395 0.000 0.981 656 V CB 0.660 31.853 31.823 -1.050 0.000 0.990 656 V HN 0.785 nan 8.190 nan 0.000 0.474 657 S N 4.471 120.072 115.700 -0.165 0.000 2.506 657 S HA 0.186 4.656 4.470 0.000 0.000 0.230 657 S C 0.643 175.132 174.600 -0.185 0.000 1.066 657 S CA -0.260 57.891 58.200 -0.081 0.000 0.940 657 S CB 0.212 63.417 63.200 0.009 0.000 0.818 657 S HN 0.824 nan 8.310 nan 0.000 0.518 658 R N -1.300 118.997 120.500 -0.338 0.000 2.626 658 R HA 0.401 4.741 4.340 0.000 0.000 0.274 658 R C -0.917 175.125 176.300 -0.430 0.000 1.031 658 R CA -0.914 54.920 56.100 -0.443 0.000 0.898 658 R CB 0.177 30.221 30.300 -0.426 0.000 1.222 658 R HN 0.225 nan 8.270 nan 0.000 0.455 659 W N 1.235 122.484 121.300 -0.086 0.000 2.525 659 W HA 0.005 4.665 4.660 -0.000 0.000 0.259 659 W C 1.148 177.818 176.519 0.252 0.000 1.253 659 W CA 0.533 57.913 57.345 0.058 0.000 1.262 659 W CB 0.252 29.674 29.460 -0.063 0.000 1.122 659 W HN 0.741 nan 8.180 nan 0.000 0.607 660 E N -0.993 119.398 120.200 0.318 0.000 2.338 660 E HA -0.186 4.164 4.350 0.000 0.000 0.197 660 E C 1.282 178.030 176.600 0.247 0.000 1.007 660 E CA 0.977 57.492 56.400 0.191 0.000 0.849 660 E CB -0.396 29.303 29.700 -0.003 0.000 0.774 660 E HN 0.346 nan 8.360 nan 0.000 0.506 661 Y N -1.459 118.946 120.300 0.174 0.000 2.517 661 Y HA 0.095 4.645 4.550 0.000 0.000 0.281 661 Y C 0.642 176.646 175.900 0.173 0.000 1.125 661 Y CA -0.377 57.792 58.100 0.115 0.000 1.283 661 Y CB -0.430 38.045 38.460 0.026 0.000 1.042 661 Y HN 0.027 nan 8.280 nan 0.000 0.547 662 Y N 1.699 122.163 120.300 0.273 0.000 2.458 662 Y HA 0.307 4.857 4.550 0.000 0.000 0.322 662 Y C 0.147 176.257 175.900 0.350 0.000 1.259 662 Y CA -2.210 56.052 58.100 0.270 0.000 1.302 662 Y CB 0.436 39.083 38.460 0.312 0.000 1.314 662 Y HN 0.160 nan 8.280 nan 0.000 0.509 663 D N -0.316 119.806 120.400 -0.463 0.000 2.399 663 D HA 0.078 4.718 4.640 0.000 0.000 0.241 663 D C 0.905 177.177 176.300 -0.047 0.000 1.133 663 D CA 0.414 54.207 54.000 -0.345 0.000 0.890 663 D CB 1.037 41.412 40.800 -0.709 0.000 1.201 663 D HN 0.501 nan 8.370 nan 0.000 0.432 664 S N 1.647 117.330 115.700 -0.030 0.000 2.356 664 S HA -0.223 4.247 4.470 0.000 0.000 0.223 664 S C 1.889 176.498 174.600 0.016 0.000 1.032 664 S CA 1.116 59.346 58.200 0.050 0.000 1.005 664 S CB -0.957 62.278 63.200 0.058 0.000 0.867 664 S HN 0.434 nan 8.310 nan 0.000 0.449 665 V N 1.043 120.901 119.914 -0.094 0.000 2.231 665 V HA -0.219 3.901 4.120 0.000 0.000 0.248 665 V C 2.318 178.313 176.094 -0.166 0.000 1.054 665 V CA 2.406 64.555 62.300 -0.251 0.000 1.015 665 V CB -1.151 30.384 31.823 -0.480 0.000 0.638 665 V HN 0.613 nan 8.190 nan 0.000 0.444 666 Y N 1.197 121.422 120.300 -0.125 0.000 2.163 666 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 666 Y C 2.697 178.565 175.900 -0.053 0.000 1.136 666 Y CA 2.332 60.431 58.100 -0.002 0.000 1.147 666 Y CB -0.479 38.182 38.460 0.335 0.000 0.987 666 Y HN 0.261 nan 8.280 nan 0.000 0.509 667 T N 0.057 114.751 114.554 0.233 0.000 2.701 667 T HA -0.169 4.181 4.350 0.000 0.000 0.263 667 T C 1.526 176.158 174.700 -0.113 0.000 1.040 667 T CA 1.828 64.011 62.100 0.137 0.000 1.147 667 T CB -0.279 68.846 68.868 0.428 0.000 0.865 667 T HN 0.405 nan 8.240 nan 0.000 0.426 668 E N 0.638 120.809 120.200 -0.049 0.000 2.268 668 E HA -0.032 4.319 4.350 0.000 0.000 0.195 668 E C 2.307 178.773 176.600 -0.222 0.000 0.995 668 E CA 0.290 56.663 56.400 -0.045 0.000 0.836 668 E CB -0.098 29.629 29.700 0.046 0.000 0.763 668 E HN 0.299 nan 8.360 nan 0.000 0.491 669 R N 0.047 120.252 120.500 -0.492 0.000 2.117 669 R HA -0.202 4.138 4.340 0.000 0.000 0.243 669 R C 1.037 176.816 176.300 -0.869 0.000 1.143 669 R CA 1.632 57.254 56.100 -0.797 0.000 0.968 669 R CB 0.027 29.494 30.300 -1.387 0.000 0.863 669 R HN 0.284 nan 8.270 nan 0.000 0.444 670 Y N -2.712 117.283 120.300 -0.509 0.000 2.483 670 Y HA 0.227 4.777 4.550 0.000 0.000 0.258 670 Y C 1.796 177.509 175.900 -0.313 0.000 1.083 670 Y CA -0.130 57.667 58.100 -0.504 0.000 1.283 670 Y CB 0.385 38.401 38.460 -0.740 0.000 1.178 670 Y HN -0.070 nan 8.280 nan 0.000 0.515 671 M N -0.647 118.839 119.600 -0.191 0.000 2.538 671 M HA 0.384 4.864 4.480 0.000 0.000 0.259 671 M C 1.101 177.408 176.300 0.013 0.000 1.217 671 M CA 1.037 56.228 55.300 -0.181 0.000 1.131 671 M CB -0.124 32.213 32.600 -0.437 0.000 1.382 671 M HN 0.328 nan 8.290 nan 0.000 0.520 672 G N 1.694 110.521 108.800 0.046 0.000 2.693 672 G HA2 -0.181 3.779 3.960 0.000 0.000 0.226 672 G HA3 -0.181 3.779 3.960 0.000 0.000 0.226 672 G C -0.860 174.176 174.900 0.227 0.000 1.354 672 G CA -0.898 44.269 45.100 0.111 0.000 0.873 672 G HN 0.213 nan 8.290 nan 0.000 0.562 673 L N 2.074 123.387 121.223 0.150 0.000 2.371 673 L HA 0.479 4.819 4.340 0.000 0.000 0.272 673 L C -1.299 175.572 176.870 0.002 0.000 1.124 673 L CA -1.618 53.266 54.840 0.074 0.000 0.816 673 L CB 0.858 42.932 42.059 0.024 0.000 1.129 673 L HN 0.425 nan 8.230 nan 0.000 0.448 674 P HA 0.133 nan 4.420 nan 0.000 0.214 674 P C -0.765 176.406 177.300 -0.216 0.000 1.826 674 P CA -0.272 62.481 63.100 -0.578 0.000 0.977 674 P CB -0.367 30.680 31.700 -1.088 0.000 1.930 675 T N -2.423 112.084 114.554 -0.078 0.000 2.887 675 T HA 0.482 4.832 4.350 0.000 0.000 0.288 675 T C -2.265 172.436 174.700 0.003 0.000 1.021 675 T CA -2.571 59.508 62.100 -0.034 0.000 1.000 675 T CB 1.857 70.713 68.868 -0.019 0.000 1.034 675 T HN -0.265 nan 8.240 nan 0.000 0.467 676 P HA -0.078 nan 4.420 nan 0.000 0.221 676 P C 1.028 178.343 177.300 0.026 0.000 1.145 676 P CA 0.826 63.938 63.100 0.020 0.000 0.795 676 P CB 0.099 31.806 31.700 0.013 0.000 0.775 677 E N -1.591 118.621 120.200 0.021 0.000 2.394 677 E HA 0.088 4.438 4.350 0.000 0.000 0.191 677 E C 0.260 176.878 176.600 0.030 0.000 1.044 677 E CA 0.208 56.621 56.400 0.022 0.000 0.939 677 E CB -0.095 29.613 29.700 0.014 0.000 1.089 677 E HN 0.206 nan 8.360 nan 0.000 0.456 678 D N 0.634 121.060 120.400 0.044 0.000 2.816 678 D HA 0.055 4.695 4.640 0.000 0.000 0.139 678 D C -0.003 176.355 176.300 0.096 0.000 1.328 678 D CA -0.226 53.811 54.000 0.062 0.000 1.565 678 D CB -0.098 40.738 40.800 0.060 0.000 1.687 678 D HN 0.040 nan 8.370 nan 0.000 0.184 679 N N 0.138 118.928 118.700 0.150 0.000 2.197 679 N HA 0.108 4.848 4.740 0.000 0.000 0.228 679 N C 0.922 176.644 175.510 0.353 0.000 1.212 679 N CA -0.039 53.151 53.050 0.234 0.000 0.883 679 N CB 0.297 38.937 38.487 0.256 0.000 1.107 679 N HN 0.096 nan 8.380 nan 0.000 0.519 680 L N 0.250 121.598 121.223 0.208 0.000 2.551 680 L HA -0.029 4.311 4.340 0.000 0.000 0.230 680 L C 0.912 177.887 176.870 0.176 0.000 1.163 680 L CA 1.417 56.349 54.840 0.154 0.000 0.826 680 L CB -0.178 41.895 42.059 0.024 0.000 0.943 680 L HN 0.092 nan 8.230 nan 0.000 0.452 681 D N -1.701 118.806 120.400 0.179 0.000 2.110 681 D HA -0.186 4.454 4.640 0.000 0.000 0.202 681 D C 1.852 178.258 176.300 0.177 0.000 0.975 681 D CA 1.443 55.531 54.000 0.147 0.000 0.839 681 D CB -0.063 40.813 40.800 0.127 0.000 0.996 681 D HN 0.500 nan 8.370 nan 0.000 0.464 682 H N -0.695 118.445 119.070 0.116 0.000 2.403 682 H HA -0.031 4.525 4.556 0.000 0.000 0.298 682 H C 1.688 177.075 175.328 0.098 0.000 1.059 682 H CA 1.155 57.245 56.048 0.070 0.000 1.363 682 H CB -0.260 29.509 29.762 0.011 0.000 1.410 682 H HN 0.074 nan 8.280 nan 0.000 0.528 683 Y N 0.500 120.838 120.300 0.063 0.000 2.139 683 Y HA -0.252 4.298 4.550 0.000 0.000 0.282 683 Y C 2.346 178.235 175.900 -0.019 0.000 1.179 683 Y CA 1.687 59.815 58.100 0.047 0.000 1.161 683 Y CB 0.056 38.558 38.460 0.071 0.000 0.970 683 Y HN 0.155 nan 8.280 nan 0.000 0.511 684 R N -0.160 120.425 120.500 0.142 0.000 2.193 684 R HA -0.027 4.313 4.340 0.000 0.000 0.213 684 R C 1.207 177.501 176.300 -0.009 0.000 1.055 684 R CA 0.730 56.862 56.100 0.053 0.000 0.995 684 R CB -0.587 29.745 30.300 0.052 0.000 0.893 684 R HN 0.552 nan 8.270 nan 0.000 0.459 685 N N 0.336 118.996 118.700 -0.067 0.000 2.373 685 N HA -0.027 4.713 4.740 0.000 0.000 0.181 685 N C 0.226 175.631 175.510 -0.176 0.000 1.082 685 N CA 0.468 53.450 53.050 -0.113 0.000 0.885 685 N CB 0.434 38.864 38.487 -0.094 0.000 0.977 685 N HN 0.101 nan 8.380 nan 0.000 0.462 686 S N 0.030 115.605 115.700 -0.207 0.000 2.588 686 S HA 0.065 4.535 4.470 0.000 0.000 0.245 686 S C 0.521 175.167 174.600 0.075 0.000 1.021 686 S CA -0.754 57.392 58.200 -0.089 0.000 1.006 686 S CB -0.089 63.029 63.200 -0.136 0.000 0.830 686 S HN 0.121 nan 8.310 nan 0.000 0.468 687 T N -1.295 113.257 114.554 -0.002 0.000 2.909 687 T HA 0.476 4.826 4.350 0.000 0.000 0.286 687 T C 1.272 175.956 174.700 -0.027 0.000 1.002 687 T CA -0.193 61.894 62.100 -0.021 0.000 1.074 687 T CB 1.581 70.411 68.868 -0.065 0.000 0.984 687 T HN 0.346 nan 8.240 nan 0.000 0.495 688 V N 2.491 122.382 119.914 -0.038 0.000 2.719 688 V HA -0.028 4.092 4.120 0.000 0.000 0.252 688 V C 2.134 178.190 176.094 -0.064 0.000 1.065 688 V CA 1.290 63.556 62.300 -0.058 0.000 1.086 688 V CB -1.087 30.691 31.823 -0.075 0.000 0.700 688 V HN 0.864 nan 8.190 nan 0.000 0.467 689 M N 2.273 121.824 119.600 -0.081 0.000 2.149 689 M HA -0.129 4.351 4.480 0.000 0.000 0.261 689 M C 2.415 178.683 176.300 -0.053 0.000 1.064 689 M CA 2.394 57.641 55.300 -0.088 0.000 1.102 689 M CB -0.947 31.615 32.600 -0.065 0.000 1.369 689 M HN 0.728 nan 8.290 nan 0.000 0.408 690 S N -0.369 115.311 115.700 -0.034 0.000 2.507 690 S HA -0.066 4.404 4.470 0.000 0.000 0.235 690 S C 1.768 176.367 174.600 -0.002 0.000 0.988 690 S CA 0.689 58.878 58.200 -0.019 0.000 0.944 690 S CB -0.434 62.754 63.200 -0.021 0.000 0.762 690 S HN 0.536 nan 8.310 nan 0.000 0.526 691 R N 0.267 120.778 120.500 0.018 0.000 2.362 691 R HA 0.432 4.772 4.340 0.000 0.000 0.227 691 R C 2.261 178.661 176.300 0.167 0.000 0.905 691 R CA 0.455 56.593 56.100 0.062 0.000 1.067 691 R CB -0.239 30.092 30.300 0.050 0.000 1.078 691 R HN 0.469 nan 8.270 nan 0.000 0.516 692 A N 1.872 124.747 122.820 0.091 0.000 1.940 692 A HA -0.318 4.002 4.320 0.000 0.000 0.221 692 A C 2.059 179.735 177.584 0.153 0.000 1.190 692 A CA 2.124 54.190 52.037 0.049 0.000 0.647 692 A CB -0.348 18.599 19.000 -0.089 0.000 0.821 692 A HN 0.296 nan 8.150 nan 0.000 0.457 693 E N 0.822 121.077 120.200 0.092 0.000 2.097 693 E HA -0.219 4.131 4.350 0.000 0.000 0.196 693 E C 1.492 178.147 176.600 0.090 0.000 1.000 693 E CA 1.978 58.424 56.400 0.076 0.000 0.804 693 E CB -0.353 29.372 29.700 0.041 0.000 0.740 693 E HN 0.627 nan 8.360 nan 0.000 0.454 694 N N -0.411 118.332 118.700 0.071 0.000 2.512 694 N HA -0.095 4.645 4.740 0.000 0.000 0.183 694 N C 0.882 176.357 175.510 -0.059 0.000 1.073 694 N CA 0.499 53.541 53.050 -0.015 0.000 0.911 694 N CB -0.340 38.093 38.487 -0.091 0.000 0.964 694 N HN 0.224 nan 8.380 nan 0.000 0.447 695 F N 1.310 121.217 119.950 -0.072 0.000 2.641 695 F HA 0.014 4.541 4.527 0.000 0.000 0.298 695 F C 1.800 177.605 175.800 0.009 0.000 1.146 695 F CA 0.658 58.614 58.000 -0.073 0.000 1.464 695 F CB -0.037 38.878 39.000 -0.141 0.000 1.101 695 F HN -0.033 nan 8.300 nan 0.000 0.585 696 K N -0.213 120.277 120.400 0.150 0.000 2.515 696 K HA -0.134 4.186 4.320 0.000 0.000 0.196 696 K C 1.568 178.221 176.600 0.087 0.000 1.038 696 K CA 0.747 57.105 56.287 0.119 0.000 0.967 696 K CB -0.101 32.452 32.500 0.087 0.000 0.780 696 K HN 0.431 nan 8.250 nan 0.000 0.483 697 Q N -0.019 119.813 119.800 0.053 0.000 2.396 697 Q HA 0.035 4.375 4.340 0.000 0.000 0.209 697 Q C 0.350 176.385 176.000 0.058 0.000 0.906 697 Q CA 0.105 55.930 55.803 0.037 0.000 0.927 697 Q CB 0.934 29.672 28.738 -0.001 0.000 1.069 697 Q HN 0.119 nan 8.270 nan 0.000 0.523 698 V N -2.774 117.188 119.914 0.079 0.000 3.126 698 V HA 0.494 4.614 4.120 0.000 0.000 0.314 698 V C -1.063 175.169 176.094 0.230 0.000 1.138 698 V CA -1.191 61.183 62.300 0.123 0.000 1.034 698 V CB 2.204 34.056 31.823 0.048 0.000 1.075 698 V HN -0.053 nan 8.190 nan 0.000 0.442 699 E N 1.326 121.696 120.200 0.282 0.000 2.109 699 E HA 0.403 4.753 4.350 0.000 0.000 0.278 699 E C -1.915 175.052 176.600 0.611 0.000 0.954 699 E CA -0.416 56.223 56.400 0.398 0.000 0.779 699 E CB 1.663 31.530 29.700 0.278 0.000 1.093 699 E HN 0.675 nan 8.360 nan 0.000 0.401 700 Y N 3.772 124.318 120.300 0.411 0.000 2.335 700 Y HA 0.406 4.956 4.550 -0.000 0.000 0.338 700 Y C -1.401 174.578 175.900 0.131 0.000 0.977 700 Y CA -1.492 56.798 58.100 0.317 0.000 1.114 700 Y CB 0.847 39.537 38.460 0.383 0.000 1.182 700 Y HN 0.405 nan 8.280 nan 0.000 0.463 701 L N 7.797 128.752 121.223 -0.448 0.000 2.313 701 L HA 0.612 4.952 4.340 0.000 0.000 0.283 701 L C -2.098 174.343 176.870 -0.715 0.000 1.013 701 L CA -0.777 53.627 54.840 -0.726 0.000 0.816 701 L CB 1.334 42.603 42.059 -1.316 0.000 1.236 701 L HN 0.646 nan 8.230 nan 0.000 0.419 702 L N 6.586 127.482 121.223 -0.545 0.000 2.325 702 L HA 0.679 5.019 4.340 0.000 0.000 0.281 702 L C -1.158 175.605 176.870 -0.179 0.000 1.004 702 L CA 0.000 54.575 54.840 -0.441 0.000 0.823 702 L CB 1.210 43.024 42.059 -0.409 0.000 1.236 702 L HN 0.602 nan 8.230 nan 0.000 0.415 703 I N 4.406 124.878 120.570 -0.163 0.000 2.545 703 I HA 0.482 4.652 4.170 0.000 0.000 0.292 703 I C -1.066 175.039 176.117 -0.020 0.000 1.040 703 I CA -0.681 60.583 61.300 -0.060 0.000 1.068 703 I CB 2.010 39.926 38.000 -0.138 0.000 1.251 703 I HN 0.680 nan 8.210 nan 0.000 0.424 704 H N 2.261 121.387 119.070 0.095 0.000 3.079 704 H HA 0.514 5.070 4.556 0.000 0.000 0.356 704 H C -0.447 175.087 175.328 0.343 0.000 1.221 704 H CA -0.661 55.479 56.048 0.153 0.000 1.185 704 H CB 2.067 31.906 29.762 0.128 0.000 1.882 704 H HN 0.727 nan 8.280 nan 0.000 0.543 705 G N 0.858 110.015 108.800 0.596 0.000 2.353 705 G HA2 0.224 4.184 3.960 0.000 0.000 0.284 705 G HA3 0.224 4.184 3.960 0.000 0.000 0.284 705 G C 1.083 176.250 174.900 0.445 0.000 1.172 705 G CA 0.116 45.508 45.100 0.488 0.000 0.854 705 G HN 0.754 nan 8.290 nan 0.000 0.485 706 T N -0.343 114.343 114.554 0.220 0.000 2.915 706 T HA 0.032 4.382 4.350 0.000 0.000 0.269 706 T C 1.761 176.447 174.700 -0.022 0.000 1.071 706 T CA 1.290 63.361 62.100 -0.048 0.000 1.132 706 T CB 0.149 68.928 68.868 -0.147 0.000 0.878 706 T HN 0.667 nan 8.240 nan 0.000 0.479 707 A N 1.072 123.941 122.820 0.082 0.000 2.577 707 A HA 0.311 4.631 4.320 0.000 0.000 0.280 707 A C 0.426 177.982 177.584 -0.046 0.000 1.331 707 A CA -0.490 51.579 52.037 0.053 0.000 0.935 707 A CB -0.307 18.979 19.000 0.477 0.000 1.082 707 A HN 0.352 nan 8.150 nan 0.000 0.525 708 D N 1.540 121.925 120.400 -0.025 0.000 2.344 708 D HA 0.002 4.642 4.640 0.000 0.000 0.253 708 D C 0.453 176.759 176.300 0.010 0.000 1.255 708 D CA 0.058 54.153 54.000 0.159 0.000 0.894 708 D CB 0.637 41.679 40.800 0.403 0.000 1.067 708 D HN 0.543 nan 8.370 nan 0.000 0.492 709 D N 2.284 122.767 120.400 0.139 0.000 2.317 709 D HA -0.128 4.512 4.640 0.000 0.000 0.211 709 D C 1.090 177.464 176.300 0.123 0.000 0.966 709 D CA 0.270 54.340 54.000 0.116 0.000 0.876 709 D CB 0.156 41.017 40.800 0.102 0.000 0.927 709 D HN 0.440 nan 8.370 nan 0.000 0.519 710 N N 0.002 118.857 118.700 0.257 0.000 2.255 710 N HA -0.039 4.701 4.740 0.000 0.000 0.192 710 N C -0.182 175.320 175.510 -0.013 0.000 1.049 710 N CA 0.356 53.584 53.050 0.297 0.000 0.886 710 N CB 0.570 39.192 38.487 0.224 0.000 1.064 710 N HN -0.168 nan 8.380 nan 0.000 0.457 711 V N 2.081 121.970 119.914 -0.041 0.000 2.348 711 V HA 0.198 4.318 4.120 0.000 0.000 0.270 711 V C -0.838 175.333 176.094 0.128 0.000 1.037 711 V CA -0.333 61.969 62.300 0.004 0.000 0.872 711 V CB 0.287 32.146 31.823 0.061 0.000 1.002 711 V HN 0.345 nan 8.190 nan 0.000 0.464 712 H N 3.495 122.577 119.070 0.020 0.000 2.707 712 H HA 0.076 4.632 4.556 0.000 0.000 0.359 712 H C 0.713 175.913 175.328 -0.214 0.000 1.113 712 H CA -0.324 55.651 56.048 -0.121 0.000 1.422 712 H CB 0.895 30.497 29.762 -0.265 0.000 1.443 712 H HN 0.639 nan 8.280 nan 0.000 0.591 713 F N 1.938 121.688 119.950 -0.333 0.000 2.147 713 F HA -0.325 4.202 4.527 0.000 0.000 0.301 713 F C 2.583 178.118 175.800 -0.442 0.000 1.084 713 F CA 1.867 59.467 58.000 -0.668 0.000 1.268 713 F CB -0.216 38.569 39.000 -0.359 0.000 1.009 713 F HN 0.673 nan 8.300 nan 0.000 0.486 714 Q N 0.205 119.868 119.800 -0.229 0.000 2.124 714 Q HA -0.371 3.969 4.340 0.000 0.000 0.215 714 Q C 2.171 177.931 176.000 -0.400 0.000 1.015 714 Q CA 2.803 58.417 55.803 -0.315 0.000 0.890 714 Q CB -0.457 28.079 28.738 -0.337 0.000 0.966 714 Q HN 0.612 nan 8.270 nan 0.000 0.412 715 Q N -0.592 119.027 119.800 -0.301 0.000 2.096 715 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 715 Q C 2.249 178.149 176.000 -0.166 0.000 0.982 715 Q CA 1.758 57.498 55.803 -0.104 0.000 0.850 715 Q CB -0.136 28.627 28.738 0.041 0.000 0.901 715 Q HN 0.329 nan 8.270 nan 0.000 0.422 716 S N 0.526 116.013 115.700 -0.355 0.000 2.414 716 S HA 0.015 4.485 4.470 0.000 0.000 0.227 716 S C 2.035 176.350 174.600 -0.474 0.000 1.022 716 S CA 0.671 58.654 58.200 -0.362 0.000 0.958 716 S CB -0.061 62.942 63.200 -0.329 0.000 0.797 716 S HN 0.473 nan 8.310 nan 0.000 0.493 717 A N 1.395 123.800 122.820 -0.690 0.000 1.972 717 A HA -0.131 4.189 4.320 0.000 0.000 0.219 717 A C 2.122 179.578 177.584 -0.214 0.000 1.169 717 A CA 1.121 52.895 52.037 -0.438 0.000 0.635 717 A CB -0.361 18.435 19.000 -0.340 0.000 0.810 717 A HN 0.377 nan 8.150 nan 0.000 0.446 718 Q N -0.450 119.239 119.800 -0.184 0.000 2.137 718 Q HA 0.014 4.354 4.340 0.000 0.000 0.198 718 Q C 2.157 178.096 176.000 -0.102 0.000 0.960 718 Q CA 1.000 56.757 55.803 -0.077 0.000 0.847 718 Q CB -0.328 28.446 28.738 0.060 0.000 0.915 718 Q HN 0.769 nan 8.270 nan 0.000 0.448 719 I N 1.371 121.854 120.570 -0.145 0.000 2.163 719 I HA -0.298 3.872 4.170 0.000 0.000 0.243 719 I C 2.658 178.592 176.117 -0.305 0.000 1.085 719 I CA 1.577 62.747 61.300 -0.216 0.000 1.347 719 I CB -0.495 37.389 38.000 -0.194 0.000 1.044 719 I HN 0.201 nan 8.210 nan 0.000 0.408 720 S N 0.974 116.521 115.700 -0.254 0.000 2.368 720 S HA -0.277 4.193 4.470 0.000 0.000 0.225 720 S C 2.081 176.632 174.600 -0.082 0.000 1.030 720 S CA 1.495 59.570 58.200 -0.208 0.000 0.999 720 S CB -0.427 62.818 63.200 0.075 0.000 0.844 720 S HN 0.378 nan 8.310 nan 0.000 0.459 721 K N 1.541 121.907 120.400 -0.058 0.000 2.063 721 K HA -0.014 4.306 4.320 0.000 0.000 0.208 721 K C 2.300 178.870 176.600 -0.048 0.000 1.048 721 K CA 1.206 57.479 56.287 -0.024 0.000 0.928 721 K CB -0.730 31.757 32.500 -0.022 0.000 0.713 721 K HN 0.471 nan 8.250 nan 0.000 0.442 722 A N 1.244 124.004 122.820 -0.100 0.000 1.877 722 A HA -0.147 4.173 4.320 0.000 0.000 0.216 722 A C 2.122 179.634 177.584 -0.119 0.000 1.186 722 A CA 1.515 53.489 52.037 -0.104 0.000 0.620 722 A CB -0.720 18.199 19.000 -0.135 0.000 0.822 722 A HN 0.329 nan 8.150 nan 0.000 0.443 723 L N -0.493 120.599 121.223 -0.219 0.000 2.042 723 L HA -0.193 4.147 4.340 0.000 0.000 0.210 723 L C 2.561 179.435 176.870 0.007 0.000 1.076 723 L CA 1.271 55.986 54.840 -0.209 0.000 0.749 723 L CB -0.760 40.966 42.059 -0.555 0.000 0.893 723 L HN 0.259 nan 8.230 nan 0.000 0.432 724 V N -0.088 119.872 119.914 0.076 0.000 2.255 724 V HA -0.319 3.801 4.120 0.000 0.000 0.247 724 V C 1.954 178.086 176.094 0.063 0.000 1.051 724 V CA 2.092 64.466 62.300 0.124 0.000 1.018 724 V CB -0.586 31.309 31.823 0.120 0.000 0.641 724 V HN 0.456 nan 8.190 nan 0.000 0.445 725 D N 0.102 120.519 120.400 0.029 0.000 2.351 725 D HA -0.088 4.552 4.640 0.000 0.000 0.216 725 D C 1.679 177.991 176.300 0.020 0.000 0.968 725 D CA 1.508 55.520 54.000 0.020 0.000 0.899 725 D CB 0.005 40.809 40.800 0.007 0.000 0.907 725 D HN 0.593 nan 8.370 nan 0.000 0.514 726 V N -4.497 115.431 119.914 0.023 0.000 3.528 726 V HA 0.518 4.638 4.120 0.000 0.000 0.294 726 V C 1.310 177.433 176.094 0.048 0.000 1.404 726 V CA 0.418 62.735 62.300 0.029 0.000 1.065 726 V CB 0.264 32.100 31.823 0.022 0.000 0.904 726 V HN 0.117 nan 8.190 nan 0.000 0.435 727 G N 0.630 109.467 108.800 0.062 0.000 2.142 727 G HA2 -0.176 3.784 3.960 0.000 0.000 0.225 727 G HA3 -0.176 3.784 3.960 0.000 0.000 0.225 727 G C -0.082 174.882 174.900 0.107 0.000 1.015 727 G CA 0.012 45.158 45.100 0.078 0.000 0.716 727 G HN 0.865 nan 8.290 nan 0.000 0.508 728 V N 0.843 120.837 119.914 0.134 0.000 2.432 728 V HA 0.469 4.589 4.120 0.000 0.000 0.275 728 V C 0.493 176.770 176.094 0.304 0.000 1.043 728 V CA -0.545 61.868 62.300 0.187 0.000 0.925 728 V CB 1.662 33.586 31.823 0.167 0.000 0.985 728 V HN 0.382 nan 8.190 nan 0.000 0.466 729 D N 4.030 124.589 120.400 0.266 0.000 2.302 729 D HA 0.567 5.207 4.640 0.000 0.000 0.248 729 D C -0.500 176.043 176.300 0.406 0.000 1.094 729 D CA 0.111 54.263 54.000 0.253 0.000 0.897 729 D CB 0.840 41.715 40.800 0.126 0.000 1.200 729 D HN 0.374 nan 8.370 nan 0.000 0.429 730 F N -0.297 119.722 119.950 0.115 0.000 2.745 730 F HA 0.510 5.037 4.527 -0.000 0.000 0.316 730 F C -1.175 174.669 175.800 0.074 0.000 1.155 730 F CA -1.135 56.949 58.000 0.139 0.000 0.937 730 F CB 0.929 40.032 39.000 0.171 0.000 1.361 730 F HN 0.031 nan 8.300 nan 0.000 0.472 731 Q N 1.249 121.099 119.800 0.085 0.000 2.266 731 Q HA 0.815 5.155 4.340 0.000 0.000 0.261 731 Q C -0.953 175.017 176.000 -0.051 0.000 0.985 731 Q CA -0.890 54.879 55.803 -0.057 0.000 0.873 731 Q CB 2.175 30.914 28.738 0.001 0.000 1.306 731 Q HN 1.021 nan 8.270 nan 0.000 0.447 732 A N 1.638 124.413 122.820 -0.075 0.000 2.556 732 A HA 0.855 5.175 4.320 0.000 0.000 0.294 732 A C -1.419 176.143 177.584 -0.038 0.000 1.091 732 A CA -0.563 51.473 52.037 -0.002 0.000 0.704 732 A CB 1.988 21.049 19.000 0.100 0.000 1.300 732 A HN 0.621 nan 8.150 nan 0.000 0.406 733 M N 1.246 120.819 119.600 -0.045 0.000 2.284 733 M HA 0.599 5.079 4.480 0.000 0.000 0.281 733 M C -1.873 174.366 176.300 -0.103 0.000 1.083 733 M CA -0.465 54.686 55.300 -0.248 0.000 0.965 733 M CB 1.185 33.557 32.600 -0.380 0.000 1.717 733 M HN 0.963 nan 8.290 nan 0.000 0.479 734 W N 4.085 125.256 121.300 -0.215 0.000 2.509 734 W HA 0.768 5.428 4.660 0.000 0.000 0.351 734 W C -1.958 174.312 176.519 -0.415 0.000 1.107 734 W CA -0.766 56.514 57.345 -0.108 0.000 1.264 734 W CB 0.375 29.783 29.460 -0.087 0.000 1.312 734 W HN 0.609 nan 8.180 nan 0.000 0.608 735 Y N 2.175 122.599 120.300 0.208 0.000 2.555 735 Y HA 0.280 4.830 4.550 0.000 0.000 0.326 735 Y C 0.457 176.459 175.900 0.170 0.000 0.984 735 Y CA -1.099 57.048 58.100 0.078 0.000 1.298 735 Y CB 1.142 39.624 38.460 0.038 0.000 1.094 735 Y HN 0.418 nan 8.280 nan 0.000 0.500 736 T N 4.494 119.206 114.554 0.263 0.000 2.800 736 T HA -0.059 4.291 4.350 0.000 0.000 0.283 736 T C 0.254 175.018 174.700 0.108 0.000 0.999 736 T CA 0.863 63.067 62.100 0.175 0.000 1.176 736 T CB -0.129 68.785 68.868 0.076 0.000 0.973 736 T HN 0.715 nan 8.240 nan 0.000 0.519 737 D N 0.589 121.022 120.400 0.055 0.000 3.046 737 D HA -0.124 4.516 4.640 0.000 0.000 0.210 737 D C 0.284 176.681 176.300 0.162 0.000 1.124 737 D CA 1.139 55.095 54.000 -0.074 0.000 0.986 737 D CB -0.414 40.160 40.800 -0.377 0.000 1.118 737 D HN 0.561 nan 8.370 nan 0.000 0.416 738 E N 0.948 121.277 120.200 0.216 0.000 2.343 738 E HA 0.341 4.691 4.350 0.000 0.000 0.269 738 E C 0.831 177.605 176.600 0.291 0.000 1.047 738 E CA -0.185 56.366 56.400 0.251 0.000 0.874 738 E CB 1.146 30.990 29.700 0.241 0.000 1.033 738 E HN 0.373 nan 8.360 nan 0.000 0.409 739 D N -0.429 120.155 120.400 0.307 0.000 2.509 739 D HA 0.006 4.646 4.640 0.000 0.000 0.275 739 D C 1.047 177.574 176.300 0.378 0.000 1.189 739 D CA -0.118 54.092 54.000 0.351 0.000 1.098 739 D CB -0.253 40.783 40.800 0.395 0.000 1.177 739 D HN 0.417 nan 8.370 nan 0.000 0.599 740 H N -1.753 117.501 119.070 0.308 0.000 2.457 740 H HA 0.193 4.749 4.556 0.000 0.000 0.294 740 H C 1.820 177.418 175.328 0.450 0.000 1.064 740 H CA 1.937 58.191 56.048 0.344 0.000 1.330 740 H CB -0.257 29.687 29.762 0.304 0.000 1.395 740 H HN 0.463 nan 8.280 nan 0.000 0.541 741 G N -0.448 108.510 108.800 0.264 0.000 2.939 741 G HA2 0.060 4.020 3.960 0.000 0.000 0.210 741 G HA3 0.060 4.020 3.960 0.000 0.000 0.210 741 G C 0.429 175.484 174.900 0.258 0.000 1.160 741 G CA 0.119 45.273 45.100 0.090 0.000 0.770 741 G HN 0.466 nan 8.290 nan 0.000 0.543 742 I N 0.232 121.008 120.570 0.343 0.000 3.738 742 I HA -0.332 3.838 4.170 0.000 0.000 0.126 742 I C 1.539 177.766 176.117 0.183 0.000 1.027 742 I CA 0.192 61.630 61.300 0.230 0.000 2.739 742 I CB -0.849 37.230 38.000 0.132 0.000 1.336 742 I HN 0.240 nan 8.210 nan 0.000 0.342 743 A N 1.709 124.611 122.820 0.137 0.000 2.343 743 A HA 0.296 4.616 4.320 0.000 0.000 0.223 743 A C 1.118 178.742 177.584 0.067 0.000 1.214 743 A CA 0.101 52.186 52.037 0.080 0.000 0.900 743 A CB 0.282 19.302 19.000 0.033 0.000 0.942 743 A HN 0.467 nan 8.150 nan 0.000 0.507 744 S N 0.378 116.133 115.700 0.092 0.000 2.558 744 S HA 0.064 4.534 4.470 0.000 0.000 0.287 744 S C 1.494 176.145 174.600 0.084 0.000 1.321 744 S CA 0.476 58.725 58.200 0.081 0.000 1.048 744 S CB 1.154 64.406 63.200 0.087 0.000 0.844 744 S HN 0.544 nan 8.310 nan 0.000 0.512 745 S N 2.158 117.894 115.700 0.059 0.000 2.359 745 S HA -0.197 4.273 4.470 0.000 0.000 0.223 745 S C 2.308 176.965 174.600 0.095 0.000 1.039 745 S CA 2.211 60.451 58.200 0.066 0.000 1.042 745 S CB -0.911 62.309 63.200 0.032 0.000 0.915 745 S HN 0.970 nan 8.310 nan 0.000 0.439 746 T N -0.445 114.152 114.554 0.071 0.000 2.821 746 T HA 0.144 4.494 4.350 0.000 0.000 0.267 746 T C 1.874 176.628 174.700 0.089 0.000 1.046 746 T CA 1.348 63.490 62.100 0.069 0.000 1.139 746 T CB -0.732 68.163 68.868 0.045 0.000 0.871 746 T HN 0.443 nan 8.240 nan 0.000 0.454 747 A N 1.087 123.951 122.820 0.074 0.000 1.930 747 A HA 0.062 4.382 4.320 0.000 0.000 0.215 747 A C 2.142 179.703 177.584 -0.037 0.000 1.176 747 A CA 1.573 53.612 52.037 0.003 0.000 0.632 747 A CB -1.112 17.846 19.000 -0.070 0.000 0.819 747 A HN 0.739 nan 8.150 nan 0.000 0.445 748 H N 0.193 119.254 119.070 -0.014 0.000 2.289 748 H HA -0.191 4.365 4.556 0.000 0.000 0.296 748 H C 2.075 177.467 175.328 0.106 0.000 1.091 748 H CA 2.502 58.591 56.048 0.067 0.000 1.274 748 H CB -0.269 29.531 29.762 0.064 0.000 1.364 748 H HN 0.559 nan 8.280 nan 0.000 0.490 749 Q N -0.874 118.902 119.800 -0.039 0.000 2.061 749 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 749 Q C 2.357 178.333 176.000 -0.040 0.000 0.984 749 Q CA 1.579 57.330 55.803 -0.088 0.000 0.846 749 Q CB -0.326 28.410 28.738 -0.005 0.000 0.902 749 Q HN 0.656 nan 8.270 nan 0.000 0.421 750 H N 0.622 119.659 119.070 -0.056 0.000 2.353 750 H HA -0.092 4.464 4.556 0.000 0.000 0.300 750 H C 2.055 177.364 175.328 -0.031 0.000 1.090 750 H CA 1.363 57.407 56.048 -0.007 0.000 1.327 750 H CB -0.032 29.776 29.762 0.077 0.000 1.383 750 H HN 0.282 nan 8.280 nan 0.000 0.508 751 I N 0.115 120.623 120.570 -0.103 0.000 2.179 751 I HA -0.326 3.844 4.170 0.000 0.000 0.242 751 I C 1.847 177.706 176.117 -0.429 0.000 1.088 751 I CA 1.263 62.401 61.300 -0.270 0.000 1.357 751 I CB -0.287 37.388 38.000 -0.541 0.000 1.051 751 I HN 0.191 nan 8.210 nan 0.000 0.409 752 Y N 0.816 120.876 120.300 -0.401 0.000 2.242 752 Y HA -0.234 4.316 4.550 0.000 0.000 0.291 752 Y C 2.699 178.338 175.900 -0.435 0.000 1.137 752 Y CA 1.964 59.707 58.100 -0.594 0.000 1.181 752 Y CB -0.546 37.574 38.460 -0.566 0.000 0.989 752 Y HN 0.161 nan 8.280 nan 0.000 0.527 753 T N -1.635 112.807 114.554 -0.187 0.000 2.746 753 T HA -0.253 4.097 4.350 0.000 0.000 0.267 753 T C 1.508 176.066 174.700 -0.238 0.000 1.039 753 T CA 1.907 63.869 62.100 -0.231 0.000 1.142 753 T CB -0.465 68.286 68.868 -0.195 0.000 0.866 753 T HN 0.410 nan 8.240 nan 0.000 0.444 754 H N 0.830 119.735 119.070 -0.276 0.000 2.321 754 H HA 0.139 4.695 4.556 0.000 0.000 0.300 754 H C 2.195 177.479 175.328 -0.073 0.000 1.087 754 H CA 1.495 57.456 56.048 -0.145 0.000 1.319 754 H CB -0.292 29.351 29.762 -0.199 0.000 1.379 754 H HN 0.231 nan 8.280 nan 0.000 0.501 755 M N -0.739 118.768 119.600 -0.155 0.000 2.213 755 M HA -0.171 4.309 4.480 0.000 0.000 0.263 755 M C 2.361 178.723 176.300 0.103 0.000 1.062 755 M CA 1.455 56.659 55.300 -0.160 0.000 1.105 755 M CB -0.003 32.259 32.600 -0.563 0.000 1.385 755 M HN 0.232 nan 8.290 nan 0.000 0.417 756 S N -0.643 115.120 115.700 0.104 0.000 2.348 756 S HA -0.157 4.313 4.470 0.000 0.000 0.221 756 S C 1.661 176.324 174.600 0.105 0.000 1.033 756 S CA 1.010 59.360 58.200 0.249 0.000 1.010 756 S CB -0.595 62.711 63.200 0.177 0.000 0.891 756 S HN 0.469 nan 8.310 nan 0.000 0.442 757 H N 0.046 119.158 119.070 0.071 0.000 2.353 757 H HA -0.097 4.459 4.556 -0.000 0.000 0.298 757 H C 1.980 177.300 175.328 -0.013 0.000 1.103 757 H CA 1.491 57.544 56.048 0.009 0.000 1.293 757 H CB -0.796 28.935 29.762 -0.051 0.000 1.372 757 H HN 0.446 nan 8.280 nan 0.000 0.501 758 F N 1.227 121.149 119.950 -0.047 0.000 2.102 758 F HA -0.178 4.349 4.527 0.000 0.000 0.298 758 F C 2.349 178.090 175.800 -0.098 0.000 1.105 758 F CA 0.958 58.897 58.000 -0.102 0.000 1.239 758 F CB -0.302 38.601 39.000 -0.161 0.000 0.991 758 F HN -0.041 nan 8.300 nan 0.000 0.474 759 I N 0.614 121.152 120.570 -0.052 0.000 2.226 759 I HA -0.268 3.902 4.170 0.000 0.000 0.245 759 I C 2.228 178.139 176.117 -0.344 0.000 1.100 759 I CA 1.456 62.565 61.300 -0.319 0.000 1.374 759 I CB -1.283 36.620 38.000 -0.162 0.000 1.057 759 I HN 0.237 nan 8.210 nan 0.000 0.413 760 K N 0.341 120.688 120.400 -0.089 0.000 2.026 760 K HA -0.240 4.080 4.320 0.000 0.000 0.208 760 K C 2.132 178.715 176.600 -0.027 0.000 1.048 760 K CA 1.458 57.749 56.287 0.007 0.000 0.929 760 K CB -0.205 32.351 32.500 0.093 0.000 0.713 760 K HN 0.262 nan 8.250 nan 0.000 0.439 761 Q N 0.409 120.154 119.800 -0.092 0.000 2.167 761 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 761 Q C 2.229 178.130 176.000 -0.165 0.000 0.970 761 Q CA 1.500 57.236 55.803 -0.112 0.000 0.855 761 Q CB -0.084 28.577 28.738 -0.130 0.000 0.911 761 Q HN 0.456 nan 8.270 nan 0.000 0.438 762 c N -0.536 117.867 118.600 -0.328 0.000 2.450 762 c HA 0.009 4.579 4.570 0.000 0.000 0.279 762 c C 1.638 175.737 174.090 0.014 0.000 1.335 762 c CA 0.140 56.289 56.329 -0.300 0.000 1.749 762 c CB -0.946 41.209 42.510 -0.593 0.000 1.963 762 c HN 0.556 nan 8.230 nan 0.000 0.501 763 F N 1.570 121.479 119.950 -0.068 0.000 2.727 763 F HA 0.282 4.809 4.527 0.000 0.000 0.302 763 F C 1.655 177.441 175.800 -0.024 0.000 1.097 763 F CA 0.246 58.229 58.000 -0.028 0.000 1.330 763 F CB -1.110 37.884 39.000 -0.010 0.000 1.084 763 F HN 0.220 nan 8.300 nan 0.000 0.578 764 S N 0.777 116.560 115.700 0.138 0.000 3.698 764 S HA -0.210 4.260 4.470 0.000 0.000 0.338 764 S C 0.075 174.720 174.600 0.075 0.000 1.089 764 S CA 0.081 58.326 58.200 0.074 0.000 0.991 764 S CB -2.030 61.201 63.200 0.053 0.000 0.909 764 S HN 0.228 nan 8.310 nan 0.000 0.485 765 L N 1.910 123.191 121.223 0.097 0.000 2.260 765 L HA 0.428 4.768 4.340 0.000 0.000 0.289 765 L C -1.397 175.516 176.870 0.071 0.000 1.057 765 L CA -1.625 53.268 54.840 0.087 0.000 0.811 765 L CB 0.585 42.714 42.059 0.117 0.000 1.184 765 L HN 0.056 nan 8.230 nan 0.000 0.429 766 P HA 0.000 nan 4.420 nan 0.000 0.216 766 P CA 0.000 63.132 63.100 0.053 0.000 0.800 766 P CB 0.000 31.722 31.700 0.037 0.000 0.726