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 3elq_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGFKPAPPAG QLGAVIVDPY GNAPLTALVD LDSHVISDVK VTVHGKGEKG DATA SEQUENCE VEISYPVGQE SLKTYDGVPI FGLYQKFANK VTVEWKENGK VMKDDYVVHT DATA SEQUENCE SAIVNNYMDN RSISDLQQTK VIKVAPGFED RLYLVNTHTF TAQGSDLHWH DATA SEQUENCE GEKDKNAGIL DAGPATGALP FDIAPFTFIV DTEGEYRWWL DQDTFYDGRD DATA SEQUENCE RDINKRGYLM GIRETPRGTF TAVQGQHWYE FDMMGQVLED HKLPRGFADA DATA SEQUENCE THESIETPNG TVLLRVGKSN YRRDDGVHVT TIRDHILEVD KSGRVVDVWD DATA SEQUENCE LTKILDPKRD ALLGALDAGA VXXXXXLAHA GQQAKLEPDT PFGDALGVGP DATA SEQUENCE GRNWAHVNSI AYDAKDDSII LSSRHQGVVK IGRDKQVKWI LAPSKGWEKP DATA SEQUENCE LASKLLKPVD ANGKPITcNE NGLcENSDFD FTYTQHTAWI SSKGTLTIFD DATA SEQUENCE NGDGRHLEQP ALPTMKYSRF VEYKIDEKKG TVQQVWEYGK ERGYDFYSPI DATA SEQUENCE TSIIEYQADR NTMFGFGGSI HLFDVGQPTV GKLNEIDYKT KEVKVEIDVL DATA SEQUENCE SDKPNQTHYR ALLVRPQQMF K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.452 177.584 -0.220 0.000 1.274 1 A CA 0.000 51.959 52.037 -0.131 0.000 0.836 1 A CB 0.000 18.939 19.000 -0.101 0.000 0.831 2 G N -1.108 107.563 108.800 -0.215 0.000 2.782 2 G HA2 0.602 4.561 3.960 -0.001 0.000 0.201 2 G HA3 0.602 4.561 3.960 -0.001 0.000 0.201 2 G C -1.038 173.574 174.900 -0.480 0.000 1.374 2 G CA -0.528 44.381 45.100 -0.318 0.000 1.039 2 G HN 0.527 nan 8.290 nan 0.000 0.576 3 F N 0.812 120.756 119.950 -0.011 0.000 2.427 3 F HA 0.456 4.982 4.527 -0.001 0.000 0.346 3 F C 0.828 176.620 175.800 -0.013 0.000 1.120 3 F CA -0.661 57.331 58.000 -0.013 0.000 1.033 3 F CB 1.854 40.846 39.000 -0.015 0.000 1.126 3 F HN 0.075 nan 8.300 nan 0.000 0.462 4 K N 3.739 124.230 120.400 0.152 0.000 2.219 4 K HA 0.299 4.618 4.320 -0.001 0.000 0.258 4 K C -1.987 174.658 176.600 0.075 0.000 1.008 4 K CA -1.419 54.916 56.287 0.080 0.000 0.928 4 K CB 0.156 32.687 32.500 0.052 0.000 0.983 4 K HN 0.370 nan 8.250 nan 0.000 0.484 5 P HA 0.057 nan 4.420 nan 0.000 0.272 5 P C -1.017 176.290 177.300 0.013 0.000 1.240 5 P CA -0.475 62.638 63.100 0.021 0.000 0.791 5 P CB 0.392 32.097 31.700 0.009 0.000 0.978 6 A N 2.633 125.450 122.820 -0.005 0.000 2.565 6 A HA 0.272 4.591 4.320 -0.001 0.000 0.237 6 A C -1.603 175.978 177.584 -0.005 0.000 1.053 6 A CA -0.574 51.456 52.037 -0.012 0.000 0.755 6 A CB -1.401 17.580 19.000 -0.031 0.000 0.980 6 A HN 0.478 nan 8.150 nan 0.000 0.506 7 P HA 0.385 nan 4.420 nan 0.000 0.276 7 P C -2.794 174.513 177.300 0.011 0.000 1.252 7 P CA -1.651 61.456 63.100 0.013 0.000 0.802 7 P CB -0.284 31.428 31.700 0.019 0.000 1.035 8 P HA 0.055 nan 4.420 nan 0.000 0.266 8 P C 0.476 177.805 177.300 0.049 0.000 1.195 8 P CA 0.157 63.277 63.100 0.032 0.000 0.768 8 P CB 0.237 31.973 31.700 0.061 0.000 0.838 9 A N 2.917 125.766 122.820 0.049 0.000 1.855 9 A HA 0.256 4.576 4.320 -0.001 0.000 0.213 9 A C 1.435 179.165 177.584 0.244 0.000 1.195 9 A CA 2.010 54.118 52.037 0.118 0.000 0.610 9 A CB -0.988 18.018 19.000 0.010 0.000 0.837 9 A HN 0.606 nan 8.150 nan 0.000 0.444 10 G N -1.950 107.038 108.800 0.313 0.000 3.259 10 G HA2 0.348 4.308 3.960 -0.001 0.000 0.193 10 G HA3 0.348 4.308 3.960 -0.001 0.000 0.193 10 G C 0.435 175.439 174.900 0.172 0.000 1.457 10 G CA 0.341 45.588 45.100 0.246 0.000 0.771 10 G HN 0.235 nan 8.290 nan 0.000 0.765 11 Q N -0.130 119.788 119.800 0.197 0.000 2.319 11 Q HA 0.420 4.759 4.340 -0.001 0.000 0.202 11 Q C 0.740 176.696 176.000 -0.073 0.000 0.896 11 Q CA 0.003 55.892 55.803 0.144 0.000 0.942 11 Q CB 0.547 29.447 28.738 0.269 0.000 1.083 11 Q HN 0.289 nan 8.270 nan 0.000 0.510 12 L N -1.891 119.270 121.223 -0.103 0.000 2.876 12 L HA 0.571 4.910 4.340 -0.001 0.000 0.227 12 L C 0.919 177.766 176.870 -0.038 0.000 2.036 12 L CA -0.793 53.883 54.840 -0.274 0.000 2.532 12 L CB -0.113 41.702 42.059 -0.407 0.000 2.567 12 L HN 0.027 nan 8.230 nan 0.000 0.601 13 G N -0.827 107.944 108.800 -0.049 0.000 2.606 13 G HA2 0.582 4.541 3.960 -0.001 0.000 0.262 13 G HA3 0.582 4.541 3.960 -0.001 0.000 0.262 13 G C -0.629 174.232 174.900 -0.066 0.000 1.394 13 G CA -0.029 45.059 45.100 -0.020 0.000 1.044 13 G HN 0.632 nan 8.290 nan 0.000 0.553 14 A N -1.597 121.183 122.820 -0.067 0.000 2.386 14 A HA 0.490 4.809 4.320 -0.001 0.000 0.246 14 A C -0.204 177.277 177.584 -0.173 0.000 1.089 14 A CA -0.085 51.895 52.037 -0.095 0.000 0.790 14 A CB 0.469 19.429 19.000 -0.066 0.000 1.042 14 A HN 0.815 nan 8.150 nan 0.000 0.497 15 V N 3.243 123.032 119.914 -0.208 0.000 2.328 15 V HA 0.260 4.379 4.120 -0.001 0.000 0.278 15 V C -0.461 175.542 176.094 -0.153 0.000 1.021 15 V CA -0.390 61.757 62.300 -0.256 0.000 0.838 15 V CB 0.799 32.389 31.823 -0.389 0.000 0.999 15 V HN 0.590 nan 8.190 nan 0.000 0.447 16 I N 5.699 126.187 120.570 -0.137 0.000 2.336 16 I HA 0.370 4.539 4.170 -0.001 0.000 0.292 16 I C 0.145 176.208 176.117 -0.090 0.000 0.991 16 I CA -0.636 60.600 61.300 -0.106 0.000 1.227 16 I CB 1.663 39.593 38.000 -0.117 0.000 1.366 16 I HN 0.207 nan 8.210 nan 0.000 0.466 17 V N 5.862 125.738 119.914 -0.063 0.000 2.461 17 V HA 0.154 4.273 4.120 -0.001 0.000 0.275 17 V C 0.350 176.420 176.094 -0.040 0.000 1.047 17 V CA -0.174 62.104 62.300 -0.038 0.000 0.955 17 V CB 0.645 32.459 31.823 -0.014 0.000 0.988 17 V HN 0.916 nan 8.190 nan 0.000 0.471 18 D N 5.411 125.798 120.400 -0.022 0.000 2.990 18 D HA -0.122 4.518 4.640 -0.001 0.000 0.245 18 D C -1.132 175.136 176.300 -0.054 0.000 1.120 18 D CA 0.567 54.563 54.000 -0.006 0.000 0.838 18 D CB 0.097 40.895 40.800 -0.003 0.000 1.000 18 D HN 0.458 nan 8.370 nan 0.000 0.420 19 P HA -0.170 nan 4.420 nan 0.000 0.217 19 P C 1.268 178.334 177.300 -0.389 0.000 1.150 19 P CA 1.245 64.162 63.100 -0.305 0.000 0.832 19 P CB -0.117 31.299 31.700 -0.473 0.000 0.787 20 Y N -0.927 119.382 120.300 0.015 0.000 2.500 20 Y HA 0.349 4.898 4.550 -0.001 0.000 0.270 20 Y C 2.036 177.926 175.900 -0.016 0.000 1.134 20 Y CA 0.734 58.845 58.100 0.018 0.000 1.293 20 Y CB -0.492 37.999 38.460 0.052 0.000 1.063 20 Y HN 0.077 nan 8.280 nan 0.000 0.534 21 G N 0.087 108.931 108.800 0.073 0.000 2.157 21 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.248 21 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.248 21 G C 0.833 175.719 174.900 -0.023 0.000 0.979 21 G CA 0.548 45.654 45.100 0.009 0.000 0.650 21 G HN 0.395 nan 8.290 nan 0.000 0.529 22 N N 0.129 118.817 118.700 -0.020 0.000 2.227 22 N HA 0.448 5.187 4.740 -0.001 0.000 0.196 22 N C 0.727 176.125 175.510 -0.186 0.000 1.142 22 N CA 0.859 53.828 53.050 -0.136 0.000 0.887 22 N CB 0.981 39.359 38.487 -0.182 0.000 1.022 22 N HN 1.019 nan 8.380 nan 0.000 0.500 23 A N 1.503 124.272 122.820 -0.084 0.000 2.984 23 A HA 0.396 4.715 4.320 -0.001 0.000 0.320 23 A C -2.006 175.560 177.584 -0.030 0.000 1.142 23 A CA -0.978 50.979 52.037 -0.133 0.000 0.772 23 A CB 1.153 20.164 19.000 0.019 0.000 1.195 23 A HN -0.180 nan 8.150 nan 0.000 0.459 24 P HA -0.076 nan 4.420 nan 0.000 0.228 24 P C 0.550 177.865 177.300 0.026 0.000 1.151 24 P CA 0.881 63.991 63.100 0.017 0.000 0.770 24 P CB 0.218 31.935 31.700 0.028 0.000 0.786 25 L N -0.090 121.152 121.223 0.031 0.000 2.984 25 L HA 0.222 4.562 4.340 -0.001 0.000 0.246 25 L C 0.797 177.730 176.870 0.105 0.000 1.268 25 L CA -0.119 54.756 54.840 0.057 0.000 1.054 25 L CB -0.260 41.832 42.059 0.056 0.000 1.393 25 L HN 0.026 nan 8.230 nan 0.000 0.532 26 T N -2.766 111.861 114.554 0.121 0.000 2.907 26 T HA 0.896 5.245 4.350 -0.001 0.000 0.290 26 T C -0.444 174.298 174.700 0.070 0.000 1.066 26 T CA -0.573 61.621 62.100 0.156 0.000 1.012 26 T CB 3.094 72.115 68.868 0.255 0.000 1.184 26 T HN 0.089 nan 8.240 nan 0.000 0.522 27 A N 0.431 123.274 122.820 0.038 0.000 2.588 27 A HA 0.842 5.161 4.320 -0.001 0.000 0.290 27 A C -2.078 175.458 177.584 -0.081 0.000 1.136 27 A CA -0.877 51.143 52.037 -0.028 0.000 0.681 27 A CB 1.597 20.578 19.000 -0.033 0.000 1.282 27 A HN 1.154 nan 8.150 nan 0.000 0.421 28 L N 0.448 121.596 121.223 -0.124 0.000 2.438 28 L HA 0.643 4.982 4.340 -0.001 0.000 0.270 28 L C -1.256 175.508 176.870 -0.176 0.000 0.972 28 L CA -0.352 54.395 54.840 -0.155 0.000 0.831 28 L CB 2.062 44.027 42.059 -0.158 0.000 1.273 28 L HN 0.504 nan 8.230 nan 0.000 0.405 29 V N 3.687 123.487 119.914 -0.191 0.000 2.389 29 V HA 0.225 4.344 4.120 -0.001 0.000 0.264 29 V C 0.088 176.080 176.094 -0.170 0.000 1.049 29 V CA -0.570 61.586 62.300 -0.240 0.000 0.932 29 V CB 0.879 32.536 31.823 -0.277 0.000 1.011 29 V HN 0.810 nan 8.190 nan 0.000 0.475 30 D N 3.239 123.553 120.400 -0.144 0.000 2.455 30 D HA 0.070 4.709 4.640 -0.001 0.000 0.241 30 D C 0.772 177.028 176.300 -0.073 0.000 1.138 30 D CA -0.229 53.719 54.000 -0.087 0.000 0.877 30 D CB 1.186 41.946 40.800 -0.067 0.000 1.187 30 D HN 0.344 nan 8.370 nan 0.000 0.451 31 L N 3.081 124.281 121.223 -0.039 0.000 2.217 31 L HA 0.038 4.377 4.340 -0.001 0.000 0.211 31 L C 0.800 177.715 176.870 0.075 0.000 1.107 31 L CA 1.011 55.840 54.840 -0.019 0.000 0.783 31 L CB -0.800 41.256 42.059 -0.006 0.000 0.919 31 L HN 0.772 nan 8.230 nan 0.000 0.442 32 D N -0.474 119.957 120.400 0.051 0.000 2.702 32 D HA -0.279 4.360 4.640 -0.001 0.000 0.233 32 D C 0.766 177.071 176.300 0.008 0.000 1.164 32 D CA 0.889 54.924 54.000 0.059 0.000 0.638 32 D CB -1.028 39.836 40.800 0.107 0.000 1.041 32 D HN 0.393 nan 8.370 nan 0.000 0.422 33 S N -1.988 113.705 115.700 -0.012 0.000 3.228 33 S HA -0.267 4.202 4.470 -0.001 0.000 0.282 33 S C 0.311 174.850 174.600 -0.103 0.000 1.286 33 S CA 0.742 58.905 58.200 -0.062 0.000 1.066 33 S CB -1.222 61.924 63.200 -0.090 0.000 1.277 33 S HN 0.712 nan 8.310 nan 0.000 0.661 34 H N 0.249 119.308 119.070 -0.017 0.000 2.707 34 H HA 0.329 4.884 4.556 -0.001 0.000 0.359 34 H C 0.292 175.618 175.328 -0.003 0.000 1.113 34 H CA 0.386 56.431 56.048 -0.005 0.000 1.422 34 H CB 0.784 30.528 29.762 -0.029 0.000 1.443 34 H HN 0.124 nan 8.280 nan 0.000 0.591 35 V N 6.105 126.105 119.914 0.144 0.000 2.350 35 V HA 0.254 4.373 4.120 -0.001 0.000 0.276 35 V C 0.623 176.802 176.094 0.141 0.000 1.028 35 V CA -0.310 62.053 62.300 0.104 0.000 0.860 35 V CB 0.483 32.353 31.823 0.077 0.000 0.990 35 V HN 0.530 nan 8.190 nan 0.000 0.453 36 I N 2.756 123.392 120.570 0.110 0.000 3.074 36 I HA 1.016 5.186 4.170 -0.001 0.000 0.310 36 I C -0.337 175.859 176.117 0.132 0.000 1.153 36 I CA -0.503 60.893 61.300 0.160 0.000 0.993 36 I CB 2.748 40.793 38.000 0.074 0.000 1.237 36 I HN 0.591 nan 8.210 nan 0.000 0.443 37 S N 0.225 116.032 115.700 0.178 0.000 2.705 37 S HA 0.492 4.961 4.470 -0.001 0.000 0.280 37 S C -1.028 173.667 174.600 0.158 0.000 1.174 37 S CA -0.563 57.717 58.200 0.133 0.000 0.823 37 S CB 1.443 64.703 63.200 0.099 0.000 1.162 37 S HN 0.849 nan 8.310 nan 0.000 0.487 38 D N -0.177 120.292 120.400 0.115 0.000 2.689 38 D HA -0.101 4.539 4.640 -0.001 0.000 0.237 38 D C -0.433 175.951 176.300 0.139 0.000 1.148 38 D CA 0.615 54.678 54.000 0.106 0.000 0.656 38 D CB -1.794 39.056 40.800 0.084 0.000 1.050 38 D HN 0.528 nan 8.370 nan 0.000 0.426 39 V N 0.404 120.403 119.914 0.141 0.000 2.555 39 V HA 0.195 4.315 4.120 -0.001 0.000 0.286 39 V C 0.810 176.964 176.094 0.100 0.000 1.044 39 V CA 0.182 62.571 62.300 0.149 0.000 1.026 39 V CB 1.693 33.582 31.823 0.111 0.000 0.981 39 V HN 0.119 nan 8.190 nan 0.000 0.480 40 K N 3.898 124.342 120.400 0.075 0.000 2.443 40 K HA 0.698 5.017 4.320 -0.001 0.000 0.252 40 K C -1.740 174.806 176.600 -0.091 0.000 0.933 40 K CA -0.534 55.745 56.287 -0.014 0.000 0.792 40 K CB 2.279 34.778 32.500 -0.001 0.000 1.185 40 K HN 0.461 nan 8.250 nan 0.000 0.425 41 V N 2.359 122.080 119.914 -0.323 0.000 2.581 41 V HA 0.482 4.601 4.120 -0.001 0.000 0.303 41 V C -0.558 175.280 176.094 -0.427 0.000 1.041 41 V CA -0.618 61.451 62.300 -0.386 0.000 0.907 41 V CB 1.993 33.493 31.823 -0.539 0.000 0.994 41 V HN 0.846 nan 8.190 nan 0.000 0.442 42 T N 3.311 117.707 114.554 -0.263 0.000 2.881 42 T HA 0.478 4.827 4.350 -0.001 0.000 0.291 42 T C -0.596 173.901 174.700 -0.338 0.000 0.990 42 T CA -0.366 61.570 62.100 -0.274 0.000 0.976 42 T CB 1.530 70.248 68.868 -0.250 0.000 0.970 42 T HN 0.333 nan 8.240 nan 0.000 0.438 43 V N 5.290 125.082 119.914 -0.202 0.000 2.350 43 V HA 0.297 4.416 4.120 -0.001 0.000 0.276 43 V C 0.221 176.253 176.094 -0.104 0.000 1.028 43 V CA -0.911 61.312 62.300 -0.128 0.000 0.860 43 V CB 0.415 32.242 31.823 0.007 0.000 0.990 43 V HN 0.813 nan 8.190 nan 0.000 0.453 44 H N 2.694 121.855 119.070 0.152 0.000 2.629 44 H HA 0.286 4.841 4.556 -0.001 0.000 0.357 44 H C 0.803 176.284 175.328 0.254 0.000 1.121 44 H CA 0.273 56.418 56.048 0.161 0.000 1.406 44 H CB 1.337 31.174 29.762 0.126 0.000 1.456 44 H HN 0.799 nan 8.280 nan 0.000 0.579 45 G N 1.436 110.441 108.800 0.343 0.000 2.484 45 G HA2 0.041 4.000 3.960 -0.001 0.000 0.235 45 G HA3 0.041 4.000 3.960 -0.001 0.000 0.235 45 G C 0.075 175.109 174.900 0.222 0.000 1.282 45 G CA -0.415 44.879 45.100 0.322 0.000 0.857 45 G HN 0.551 nan 8.290 nan 0.000 0.571 46 K N 1.652 122.031 120.400 -0.036 0.000 2.258 46 K HA 0.516 4.836 4.320 -0.001 0.000 0.284 46 K C 1.061 177.534 176.600 -0.211 0.000 1.051 46 K CA 0.447 56.484 56.287 -0.417 0.000 0.923 46 K CB 0.259 31.859 32.500 -1.500 0.000 1.046 46 K HN 1.187 nan 8.250 nan 0.000 0.474 47 G N 3.829 112.577 108.800 -0.086 0.000 2.601 47 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.261 47 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.261 47 G C 0.253 175.149 174.900 -0.006 0.000 1.289 47 G CA 0.429 45.502 45.100 -0.044 0.000 0.920 47 G HN 0.715 nan 8.290 nan 0.000 0.571 48 E N 0.175 120.374 120.200 -0.002 0.000 2.086 48 E HA 0.152 4.502 4.350 -0.001 0.000 0.190 48 E C 2.251 178.869 176.600 0.030 0.000 0.975 48 E CA 1.556 57.966 56.400 0.015 0.000 0.813 48 E CB -0.004 29.703 29.700 0.012 0.000 0.768 48 E HN 0.551 nan 8.360 nan 0.000 0.457 49 K N 0.510 120.929 120.400 0.031 0.000 2.373 49 K HA 0.240 4.559 4.320 -0.001 0.000 0.202 49 K C 0.569 177.213 176.600 0.072 0.000 1.025 49 K CA 0.010 56.327 56.287 0.051 0.000 1.115 49 K CB 1.098 33.628 32.500 0.050 0.000 0.858 49 K HN 0.034 nan 8.250 nan 0.000 0.525 50 G N 1.220 110.061 108.800 0.068 0.000 2.391 50 G HA2 0.080 4.039 3.960 -0.001 0.000 0.234 50 G HA3 0.080 4.039 3.960 -0.001 0.000 0.234 50 G C -0.009 174.989 174.900 0.164 0.000 1.284 50 G CA -0.350 44.824 45.100 0.122 0.000 0.873 50 G HN -0.018 nan 8.290 nan 0.000 0.549 51 V N 2.571 122.605 119.914 0.200 0.000 2.498 51 V HA 0.156 4.275 4.120 -0.001 0.000 0.279 51 V C 0.719 176.905 176.094 0.155 0.000 1.048 51 V CA -0.432 61.959 62.300 0.153 0.000 0.967 51 V CB 1.364 33.262 31.823 0.124 0.000 0.988 51 V HN 0.855 nan 8.190 nan 0.000 0.473 52 E N 4.152 124.431 120.200 0.131 0.000 2.338 52 E HA 0.413 4.763 4.350 -0.001 0.000 0.272 52 E C -1.018 175.633 176.600 0.086 0.000 1.029 52 E CA -0.371 56.101 56.400 0.120 0.000 0.872 52 E CB 0.881 30.654 29.700 0.123 0.000 1.015 52 E HN 0.562 nan 8.360 nan 0.000 0.417 53 I N 3.049 123.663 120.570 0.074 0.000 2.389 53 I HA 0.205 4.374 4.170 -0.001 0.000 0.288 53 I C -0.362 175.839 176.117 0.139 0.000 0.999 53 I CA -0.345 61.032 61.300 0.130 0.000 1.129 53 I CB 1.848 39.924 38.000 0.127 0.000 1.288 53 I HN 0.295 nan 8.210 nan 0.000 0.444 54 S N 6.170 121.975 115.700 0.174 0.000 2.541 54 S HA 0.830 5.300 4.470 -0.001 0.000 0.280 54 S C -1.493 173.212 174.600 0.175 0.000 1.112 54 S CA -0.407 57.820 58.200 0.045 0.000 0.925 54 S CB 1.257 64.465 63.200 0.012 0.000 1.067 54 S HN 0.503 nan 8.310 nan 0.000 0.479 55 Y N 0.954 121.313 120.300 0.099 0.000 2.620 55 Y HA 0.689 5.238 4.550 -0.001 0.000 0.331 55 Y C -3.298 172.671 175.900 0.115 0.000 1.173 55 Y CA -2.022 56.142 58.100 0.107 0.000 1.076 55 Y CB 0.446 38.999 38.460 0.155 0.000 1.336 55 Y HN 0.434 nan 8.280 nan 0.000 0.459 56 P HA 0.421 nan 4.420 nan 0.000 0.279 56 P C -1.083 176.422 177.300 0.342 0.000 1.252 56 P CA -0.445 62.779 63.100 0.206 0.000 0.811 56 P CB 2.489 34.274 31.700 0.141 0.000 1.035 57 V N 1.470 121.533 119.914 0.249 0.000 2.443 57 V HA 0.500 4.620 4.120 -0.001 0.000 0.293 57 V C 0.933 177.129 176.094 0.171 0.000 1.021 57 V CA -0.515 61.941 62.300 0.260 0.000 0.848 57 V CB 1.259 33.201 31.823 0.199 0.000 0.998 57 V HN 0.807 nan 8.190 nan 0.000 0.424 58 G N 2.286 111.184 108.800 0.162 0.000 2.599 58 G HA2 0.305 4.264 3.960 -0.001 0.000 0.264 58 G HA3 0.305 4.264 3.960 -0.001 0.000 0.264 58 G C 0.538 175.487 174.900 0.082 0.000 1.200 58 G CA -0.223 44.938 45.100 0.102 0.000 0.896 58 G HN 0.565 nan 8.290 nan 0.000 0.536 59 Q N -0.242 119.591 119.800 0.055 0.000 2.084 59 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 59 Q C 2.373 178.385 176.000 0.021 0.000 0.978 59 Q CA 1.465 57.292 55.803 0.039 0.000 0.844 59 Q CB -0.159 28.597 28.738 0.030 0.000 0.898 59 Q HN 0.800 nan 8.270 nan 0.000 0.426 60 E N 0.052 120.257 120.200 0.009 0.000 2.118 60 E HA -0.133 4.216 4.350 -0.001 0.000 0.195 60 E C 2.091 178.656 176.600 -0.059 0.000 0.992 60 E CA 1.180 57.565 56.400 -0.024 0.000 0.804 60 E CB 0.058 29.741 29.700 -0.030 0.000 0.741 60 E HN 0.181 nan 8.360 nan 0.000 0.458 61 S N 0.727 116.421 115.700 -0.011 0.000 2.371 61 S HA -0.048 4.422 4.470 -0.001 0.000 0.224 61 S C 2.024 176.635 174.600 0.018 0.000 1.029 61 S CA 0.513 58.695 58.200 -0.030 0.000 0.978 61 S CB -0.070 63.277 63.200 0.244 0.000 0.833 61 S HN 0.171 nan 8.310 nan 0.000 0.466 62 L N 1.176 122.441 121.223 0.071 0.000 2.017 62 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 62 L C 2.405 179.298 176.870 0.038 0.000 1.073 62 L CA 1.361 56.245 54.840 0.074 0.000 0.745 62 L CB -0.446 41.641 42.059 0.047 0.000 0.894 62 L HN 0.250 nan 8.230 nan 0.000 0.432 63 K N -0.804 119.596 120.400 -0.001 0.000 2.057 63 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 63 K C 2.080 178.656 176.600 -0.040 0.000 1.050 63 K CA 1.729 58.007 56.287 -0.014 0.000 0.935 63 K CB -0.263 32.225 32.500 -0.018 0.000 0.715 63 K HN 0.242 nan 8.250 nan 0.000 0.439 64 T N 0.242 114.717 114.554 -0.132 0.000 2.777 64 T HA -0.114 4.235 4.350 -0.001 0.000 0.266 64 T C 1.285 175.903 174.700 -0.137 0.000 1.040 64 T CA 1.290 63.259 62.100 -0.218 0.000 1.141 64 T CB -0.194 68.394 68.868 -0.467 0.000 0.868 64 T HN 0.183 nan 8.240 nan 0.000 0.444 65 Y N 0.778 121.135 120.300 0.095 0.000 2.500 65 Y HA 0.251 4.801 4.550 -0.001 0.000 0.270 65 Y C 1.047 176.975 175.900 0.047 0.000 1.134 65 Y CA -0.929 57.241 58.100 0.118 0.000 1.293 65 Y CB -0.384 38.133 38.460 0.095 0.000 1.063 65 Y HN 0.133 nan 8.280 nan 0.000 0.534 66 D N 0.126 120.609 120.400 0.138 0.000 2.689 66 D HA -0.049 4.590 4.640 -0.001 0.000 0.237 66 D C 0.210 176.542 176.300 0.054 0.000 1.148 66 D CA 1.455 55.498 54.000 0.071 0.000 0.656 66 D CB -0.990 39.840 40.800 0.050 0.000 1.050 66 D HN 0.635 nan 8.370 nan 0.000 0.426 67 G N -2.475 106.368 108.800 0.071 0.000 2.315 67 G HA2 0.414 4.373 3.960 -0.001 0.000 0.294 67 G HA3 0.414 4.373 3.960 -0.001 0.000 0.294 67 G C -1.326 173.579 174.900 0.008 0.000 1.300 67 G CA -0.228 44.876 45.100 0.006 0.000 0.843 67 G HN 0.503 nan 8.290 nan 0.000 0.527 68 V N 2.487 122.356 119.914 -0.075 0.000 2.370 68 V HA 0.521 4.640 4.120 -0.001 0.000 0.279 68 V C -1.895 174.110 176.094 -0.147 0.000 1.029 68 V CA -1.344 60.904 62.300 -0.086 0.000 0.870 68 V CB 1.541 33.304 31.823 -0.099 0.000 0.984 68 V HN 0.590 nan 8.190 nan 0.000 0.451 69 P HA 0.384 nan 4.420 nan 0.000 0.282 69 P C -0.733 176.438 177.300 -0.216 0.000 1.262 69 P CA -0.129 62.697 63.100 -0.456 0.000 0.773 69 P CB 1.044 32.099 31.700 -1.075 0.000 0.879 70 I N 4.826 125.361 120.570 -0.058 0.000 2.328 70 I HA 0.334 4.504 4.170 -0.001 0.000 0.287 70 I C 0.048 176.317 176.117 0.252 0.000 1.012 70 I CA -0.794 60.590 61.300 0.139 0.000 1.195 70 I CB 0.488 38.530 38.000 0.071 0.000 1.350 70 I HN 0.251 nan 8.210 nan 0.000 0.464 71 F N 5.585 125.698 119.950 0.271 0.000 2.469 71 F HA 0.763 5.289 4.527 -0.001 0.000 0.332 71 F C 0.741 176.690 175.800 0.248 0.000 1.103 71 F CA -0.403 57.751 58.000 0.258 0.000 0.979 71 F CB 1.861 40.992 39.000 0.218 0.000 1.137 71 F HN 0.601 nan 8.300 nan 0.000 0.463 72 G N 4.967 113.277 108.800 -0.817 0.000 2.141 72 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.164 72 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.164 72 G C -0.580 174.088 174.900 -0.386 0.000 1.009 72 G CA -0.232 44.403 45.100 -0.775 0.000 0.677 72 G HN 0.768 nan 8.290 nan 0.000 0.508 73 L N 0.101 121.204 121.223 -0.200 0.000 2.436 73 L HA 0.538 4.878 4.340 -0.001 0.000 0.265 73 L C 0.858 177.667 176.870 -0.101 0.000 1.168 73 L CA -0.985 53.818 54.840 -0.063 0.000 0.815 73 L CB 0.340 42.431 42.059 0.054 0.000 1.109 73 L HN 0.133 nan 8.230 nan 0.000 0.462 74 Y N -0.002 120.355 120.300 0.096 0.000 2.307 74 Y HA 0.203 4.752 4.550 -0.001 0.000 0.324 74 Y C 0.401 176.342 175.900 0.068 0.000 1.238 74 Y CA -0.646 57.479 58.100 0.041 0.000 1.280 74 Y CB 0.832 39.230 38.460 -0.105 0.000 1.248 74 Y HN 0.494 nan 8.280 nan 0.000 0.508 75 Q N 1.499 121.395 119.800 0.160 0.000 2.364 75 Q HA 0.192 4.531 4.340 -0.001 0.000 0.267 75 Q C -0.346 175.722 176.000 0.113 0.000 0.999 75 Q CA -0.839 55.004 55.803 0.066 0.000 0.886 75 Q CB 0.610 29.302 28.738 -0.075 0.000 1.243 75 Q HN 0.589 nan 8.270 nan 0.000 0.415 76 K N 0.807 121.266 120.400 0.098 0.000 3.244 76 K HA -0.199 4.120 4.320 -0.001 0.000 0.270 76 K C -1.931 174.800 176.600 0.219 0.000 1.016 76 K CA 0.788 57.135 56.287 0.100 0.000 0.754 76 K CB -1.355 31.160 32.500 0.025 0.000 1.326 76 K HN 0.623 nan 8.250 nan 0.000 0.465 77 F N -0.645 119.318 119.950 0.022 0.000 2.665 77 F HA 0.561 5.087 4.527 -0.001 0.000 0.308 77 F C -0.855 174.905 175.800 -0.067 0.000 1.112 77 F CA -0.559 57.437 58.000 -0.007 0.000 0.972 77 F CB 1.314 40.322 39.000 0.013 0.000 1.295 77 F HN 0.025 nan 8.300 nan 0.000 0.440 78 A N 5.165 127.424 122.820 -0.935 0.000 2.915 78 A HA 0.288 4.608 4.320 -0.001 0.000 0.292 78 A C -0.176 176.797 177.584 -1.017 0.000 1.632 78 A CA -0.410 51.001 52.037 -1.042 0.000 1.337 78 A CB -1.045 17.434 19.000 -0.868 0.000 1.111 78 A HN 0.658 nan 8.150 nan 0.000 0.569 79 N N 1.736 120.147 118.700 -0.482 0.000 2.492 79 N HA 0.084 4.824 4.740 -0.001 0.000 0.260 79 N C -0.398 175.089 175.510 -0.039 0.000 1.215 79 N CA 0.424 53.437 53.050 -0.062 0.000 0.923 79 N CB 0.901 39.491 38.487 0.171 0.000 1.092 79 N HN 0.485 nan 8.380 nan 0.000 0.448 80 K N 1.798 122.269 120.400 0.119 0.000 2.293 80 K HA 0.415 4.735 4.320 -0.001 0.000 0.267 80 K C -0.986 175.759 176.600 0.242 0.000 1.010 80 K CA -0.532 55.861 56.287 0.177 0.000 0.875 80 K CB 1.380 34.014 32.500 0.223 0.000 1.106 80 K HN 0.224 nan 8.250 nan 0.000 0.450 81 V N 2.085 122.104 119.914 0.175 0.000 2.656 81 V HA 0.389 4.508 4.120 -0.001 0.000 0.307 81 V C -0.310 175.844 176.094 0.101 0.000 1.051 81 V CA -0.818 61.539 62.300 0.095 0.000 0.893 81 V CB 2.130 34.042 31.823 0.148 0.000 0.999 81 V HN 0.692 nan 8.190 nan 0.000 0.426 82 T N 3.493 118.050 114.554 0.005 0.000 2.812 82 T HA 0.639 4.988 4.350 -0.001 0.000 0.282 82 T C -0.645 174.075 174.700 0.034 0.000 0.990 82 T CA -0.402 61.715 62.100 0.029 0.000 0.960 82 T CB 1.666 70.585 68.868 0.085 0.000 0.948 82 T HN 0.392 nan 8.240 nan 0.000 0.438 83 V N 3.776 123.753 119.914 0.104 0.000 2.487 83 V HA 0.498 4.617 4.120 -0.001 0.000 0.298 83 V C -0.268 176.014 176.094 0.313 0.000 1.028 83 V CA -0.837 61.583 62.300 0.200 0.000 0.860 83 V CB 1.823 33.825 31.823 0.298 0.000 0.991 83 V HN 0.853 nan 8.190 nan 0.000 0.427 84 E N 4.046 124.406 120.200 0.267 0.000 2.222 84 E HA 0.695 5.044 4.350 -0.001 0.000 0.267 84 E C -1.235 175.578 176.600 0.355 0.000 0.884 84 E CA -0.598 55.921 56.400 0.198 0.000 0.764 84 E CB 2.487 32.212 29.700 0.040 0.000 1.169 84 E HN 0.725 nan 8.360 nan 0.000 0.413 85 W N 1.223 122.515 121.300 -0.013 0.000 2.923 85 W HA 0.585 5.244 4.660 -0.001 0.000 0.373 85 W C -1.784 174.735 176.519 0.000 0.000 1.205 85 W CA -1.090 56.254 57.345 -0.001 0.000 1.180 85 W CB 0.846 30.309 29.460 0.006 0.000 1.477 85 W HN 0.245 nan 8.180 nan 0.000 0.581 86 K N 1.543 122.059 120.400 0.194 0.000 2.345 86 K HA 0.482 4.801 4.320 -0.001 0.000 0.255 86 K C -1.457 175.276 176.600 0.221 0.000 0.934 86 K CA -0.460 55.865 56.287 0.064 0.000 0.801 86 K CB 2.070 34.606 32.500 0.061 0.000 1.137 86 K HN 0.604 nan 8.250 nan 0.000 0.424 87 E N 3.515 123.794 120.200 0.133 0.000 2.304 87 E HA 0.196 4.546 4.350 -0.001 0.000 0.277 87 E C -1.061 175.606 176.600 0.111 0.000 0.898 87 E CA -0.545 55.979 56.400 0.208 0.000 0.764 87 E CB 0.772 30.692 29.700 0.367 0.000 1.216 87 E HN 0.745 nan 8.360 nan 0.000 0.419 88 N N 2.937 121.699 118.700 0.103 0.000 2.725 88 N HA -0.230 4.509 4.740 -0.001 0.000 0.251 88 N C 0.609 176.143 175.510 0.040 0.000 1.031 88 N CA 1.436 54.526 53.050 0.067 0.000 0.720 88 N CB -1.464 37.064 38.487 0.069 0.000 0.930 88 N HN 0.999 nan 8.380 nan 0.000 0.543 89 G N -0.859 107.962 108.800 0.036 0.000 2.175 89 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.265 89 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.265 89 G C 0.033 174.931 174.900 -0.005 0.000 0.979 89 G CA 1.228 46.338 45.100 0.017 0.000 0.663 89 G HN 0.754 nan 8.290 nan 0.000 0.533 90 K N 0.231 120.621 120.400 -0.017 0.000 2.221 90 K HA 0.615 4.934 4.320 -0.001 0.000 0.258 90 K C 0.145 176.675 176.600 -0.116 0.000 0.944 90 K CA -0.849 55.405 56.287 -0.056 0.000 0.823 90 K CB 1.792 34.262 32.500 -0.050 0.000 1.113 90 K HN -0.014 nan 8.250 nan 0.000 0.431 91 V N 5.714 125.547 119.914 -0.136 0.000 2.508 91 V HA 0.183 4.302 4.120 -0.001 0.000 0.281 91 V C 0.224 176.118 176.094 -0.332 0.000 1.041 91 V CA 0.008 62.188 62.300 -0.200 0.000 1.016 91 V CB 0.960 32.700 31.823 -0.139 0.000 0.984 91 V HN 0.773 nan 8.190 nan 0.000 0.478 92 M N 5.041 124.289 119.600 -0.585 0.000 2.644 92 M HA 0.634 5.113 4.480 -0.001 0.000 0.304 92 M C -0.710 175.004 176.300 -0.976 0.000 1.215 92 M CA -0.768 53.961 55.300 -0.952 0.000 0.871 92 M CB 2.205 33.737 32.600 -1.780 0.000 1.740 92 M HN 0.585 nan 8.290 nan 0.000 0.464 93 K N 1.172 121.087 120.400 -0.808 0.000 2.557 93 K HA 0.471 4.790 4.320 -0.001 0.000 0.257 93 K C -2.172 174.301 176.600 -0.212 0.000 0.933 93 K CA -0.412 55.628 56.287 -0.411 0.000 0.820 93 K CB 2.256 34.621 32.500 -0.226 0.000 1.330 93 K HN 0.616 nan 8.250 nan 0.000 0.432 94 D N 1.421 121.807 120.400 -0.023 0.000 2.738 94 D HA 0.366 5.005 4.640 -0.001 0.000 0.237 94 D C -1.465 174.592 176.300 -0.404 0.000 1.123 94 D CA -0.213 53.656 54.000 -0.218 0.000 0.856 94 D CB 1.914 42.526 40.800 -0.313 0.000 1.552 94 D HN 0.350 nan 8.370 nan 0.000 0.480 95 D N 1.374 121.520 120.400 -0.423 0.000 2.308 95 D HA 0.295 4.935 4.640 -0.001 0.000 0.242 95 D C -0.596 175.484 176.300 -0.367 0.000 1.059 95 D CA -0.178 53.649 54.000 -0.289 0.000 0.830 95 D CB 1.088 41.825 40.800 -0.105 0.000 1.161 95 D HN 0.222 nan 8.370 nan 0.000 0.494 96 Y N -0.085 120.248 120.300 0.056 0.000 2.468 96 Y HA 0.404 4.954 4.550 -0.001 0.000 0.342 96 Y C 0.260 176.169 175.900 0.015 0.000 1.021 96 Y CA -1.138 56.983 58.100 0.035 0.000 1.079 96 Y CB 1.670 40.146 38.460 0.028 0.000 1.226 96 Y HN 0.003 nan 8.280 nan 0.000 0.460 97 V N 3.814 123.829 119.914 0.170 0.000 2.311 97 V HA 0.307 4.426 4.120 -0.001 0.000 0.275 97 V C -0.602 175.505 176.094 0.022 0.000 1.022 97 V CA -0.803 61.511 62.300 0.023 0.000 0.830 97 V CB 0.886 32.694 31.823 -0.025 0.000 1.012 97 V HN 0.550 nan 8.190 nan 0.000 0.452 98 V N 5.514 125.408 119.914 -0.033 0.000 2.277 98 V HA 0.313 4.433 4.120 -0.001 0.000 0.269 98 V C 0.017 176.074 176.094 -0.063 0.000 1.036 98 V CA -0.742 61.560 62.300 0.003 0.000 0.821 98 V CB 0.071 31.911 31.823 0.028 0.000 1.052 98 V HN 0.864 nan 8.190 nan 0.000 0.462 99 H N 2.372 121.429 119.070 -0.022 0.000 2.732 99 H HA 0.482 5.037 4.556 -0.001 0.000 0.351 99 H C 0.868 176.197 175.328 0.002 0.000 1.090 99 H CA 0.423 56.456 56.048 -0.025 0.000 1.431 99 H CB 0.794 30.533 29.762 -0.038 0.000 1.447 99 H HN 0.753 nan 8.280 nan 0.000 0.582 100 T N -0.738 113.892 114.554 0.125 0.000 2.926 100 T HA 0.579 4.928 4.350 -0.001 0.000 0.289 100 T C 0.324 175.064 174.700 0.067 0.000 1.054 100 T CA -1.051 61.101 62.100 0.087 0.000 1.015 100 T CB 2.097 71.021 68.868 0.094 0.000 1.167 100 T HN 0.481 nan 8.240 nan 0.000 0.526 101 S N -0.747 114.968 115.700 0.025 0.000 2.677 101 S HA 0.790 5.260 4.470 -0.001 0.000 0.290 101 S C 0.198 174.773 174.600 -0.043 0.000 1.124 101 S CA -0.362 57.833 58.200 -0.008 0.000 1.017 101 S CB 0.313 63.497 63.200 -0.027 0.000 1.215 101 S HN 1.175 nan 8.310 nan 0.000 0.524 102 A N 0.708 123.477 122.820 -0.084 0.000 2.286 102 A HA 0.607 4.927 4.320 -0.001 0.000 0.286 102 A C -0.282 177.155 177.584 -0.245 0.000 1.097 102 A CA -0.496 51.449 52.037 -0.153 0.000 0.821 102 A CB -0.138 18.773 19.000 -0.148 0.000 1.076 102 A HN 0.732 nan 8.150 nan 0.000 0.490 103 I N 1.304 121.628 120.570 -0.411 0.000 2.395 103 I HA 0.275 4.445 4.170 -0.001 0.000 0.289 103 I C -0.666 175.085 176.117 -0.611 0.000 1.023 103 I CA -0.229 60.610 61.300 -0.768 0.000 1.350 103 I CB 1.334 38.659 38.000 -1.125 0.000 1.409 103 I HN 0.233 nan 8.210 nan 0.000 0.507 104 V N 5.612 125.236 119.914 -0.483 0.000 2.495 104 V HA 0.277 4.396 4.120 -0.001 0.000 0.298 104 V C -0.093 175.942 176.094 -0.097 0.000 1.031 104 V CA -0.806 61.358 62.300 -0.227 0.000 0.871 104 V CB 1.793 33.557 31.823 -0.099 0.000 0.988 104 V HN 0.652 nan 8.190 nan 0.000 0.432 105 N N 3.887 122.554 118.700 -0.054 0.000 2.426 105 N HA 0.243 4.982 4.740 -0.001 0.000 0.257 105 N C 0.514 176.057 175.510 0.057 0.000 1.002 105 N CA -0.169 52.954 53.050 0.122 0.000 0.942 105 N CB 0.748 39.365 38.487 0.217 0.000 1.112 105 N HN 0.563 nan 8.380 nan 0.000 0.499 106 N N 2.721 121.431 118.700 0.017 0.000 2.383 106 N HA -0.018 4.721 4.740 -0.001 0.000 0.192 106 N C -0.809 174.363 175.510 -0.563 0.000 1.141 106 N CA 0.448 53.323 53.050 -0.291 0.000 0.851 106 N CB 0.373 38.602 38.487 -0.429 0.000 0.976 106 N HN 0.529 nan 8.380 nan 0.000 0.465 107 Y N 0.516 120.877 120.300 0.103 0.000 2.681 107 Y HA 0.447 4.996 4.550 -0.001 0.000 0.347 107 Y C -0.160 175.797 175.900 0.095 0.000 1.029 107 Y CA -0.384 57.777 58.100 0.101 0.000 1.279 107 Y CB 0.597 39.125 38.460 0.113 0.000 1.096 107 Y HN -0.255 nan 8.280 nan 0.000 0.580 108 M N 2.582 122.270 119.600 0.146 0.000 2.457 108 M HA 0.492 4.972 4.480 -0.001 0.000 0.300 108 M C -1.389 174.966 176.300 0.091 0.000 1.141 108 M CA -0.561 54.807 55.300 0.113 0.000 0.901 108 M CB 2.740 35.380 32.600 0.067 0.000 1.687 108 M HN 0.577 nan 8.290 nan 0.000 0.449 109 D N -0.467 119.985 120.400 0.088 0.000 2.825 109 D HA 0.240 4.879 4.640 -0.001 0.000 0.327 109 D C 0.222 176.556 176.300 0.056 0.000 1.277 109 D CA -0.729 53.312 54.000 0.068 0.000 0.950 109 D CB 0.183 41.030 40.800 0.078 0.000 1.438 109 D HN 0.589 nan 8.370 nan 0.000 0.526 110 N N 0.211 118.939 118.700 0.045 0.000 2.334 110 N HA -0.227 4.512 4.740 -0.001 0.000 0.187 110 N C 1.080 176.617 175.510 0.045 0.000 1.016 110 N CA 0.808 53.880 53.050 0.038 0.000 0.879 110 N CB -0.212 38.292 38.487 0.029 0.000 0.965 110 N HN 0.348 nan 8.380 nan 0.000 0.438 111 R N 0.356 120.893 120.500 0.062 0.000 2.236 111 R HA 0.154 4.493 4.340 -0.001 0.000 0.208 111 R C 0.352 176.695 176.300 0.071 0.000 1.036 111 R CA 0.063 56.208 56.100 0.075 0.000 1.001 111 R CB 0.106 30.473 30.300 0.113 0.000 0.896 111 R HN 0.071 nan 8.270 nan 0.000 0.464 112 S N 0.847 116.586 115.700 0.064 0.000 2.516 112 S HA 0.059 4.528 4.470 -0.001 0.000 0.282 112 S C 1.390 176.009 174.600 0.032 0.000 1.286 112 S CA -0.207 58.024 58.200 0.050 0.000 1.066 112 S CB 0.700 63.932 63.200 0.052 0.000 0.884 112 S HN 0.136 nan 8.310 nan 0.000 0.491 113 I N 2.116 122.699 120.570 0.022 0.000 2.277 113 I HA -0.071 4.099 4.170 -0.001 0.000 0.243 113 I C 1.286 177.408 176.117 0.007 0.000 1.094 113 I CA 0.629 61.937 61.300 0.014 0.000 1.393 113 I CB -0.062 37.944 38.000 0.010 0.000 1.078 113 I HN 0.696 nan 8.210 nan 0.000 0.417 114 S N -1.041 114.661 115.700 0.002 0.000 2.757 114 S HA 0.136 4.605 4.470 -0.001 0.000 0.285 114 S C 0.133 174.735 174.600 0.003 0.000 1.196 114 S CA -0.298 57.899 58.200 -0.005 0.000 0.856 114 S CB 1.038 64.227 63.200 -0.018 0.000 1.212 114 S HN 0.253 nan 8.310 nan 0.000 0.516 115 D N 0.399 120.795 120.400 -0.006 0.000 2.162 115 D HA 0.076 4.715 4.640 -0.001 0.000 0.203 115 D C 0.770 177.121 176.300 0.084 0.000 0.967 115 D CA 0.749 54.763 54.000 0.023 0.000 0.840 115 D CB -0.300 40.486 40.800 -0.024 0.000 0.972 115 D HN 0.510 nan 8.370 nan 0.000 0.482 116 L N 0.228 121.465 121.223 0.024 0.000 2.332 116 L HA 0.324 4.664 4.340 -0.001 0.000 0.269 116 L C 0.391 177.261 176.870 -0.001 0.000 1.016 116 L CA -1.017 53.893 54.840 0.116 0.000 0.809 116 L CB 1.555 43.545 42.059 -0.115 0.000 1.280 116 L HN -0.156 nan 8.230 nan 0.000 0.447 117 Q N 1.631 121.399 119.800 -0.053 0.000 2.286 117 Q HA 0.182 4.521 4.340 -0.001 0.000 0.257 117 Q C -0.922 175.116 176.000 0.062 0.000 0.941 117 Q CA -0.582 55.156 55.803 -0.108 0.000 0.912 117 Q CB 1.312 29.894 28.738 -0.260 0.000 1.192 117 Q HN 0.334 nan 8.270 nan 0.000 0.410 118 Q N 1.589 121.423 119.800 0.055 0.000 2.259 118 Q HA 0.270 4.609 4.340 -0.001 0.000 0.246 118 Q C 0.018 176.094 176.000 0.128 0.000 0.920 118 Q CA -0.025 55.827 55.803 0.080 0.000 0.895 118 Q CB 1.357 30.124 28.738 0.049 0.000 1.220 118 Q HN 0.684 nan 8.270 nan 0.000 0.439 119 T N -1.302 113.341 114.554 0.148 0.000 2.940 119 T HA 0.734 5.084 4.350 -0.001 0.000 0.288 119 T C -0.402 174.370 174.700 0.121 0.000 1.033 119 T CA -0.982 61.215 62.100 0.161 0.000 1.033 119 T CB 1.608 70.604 68.868 0.213 0.000 1.079 119 T HN 0.367 nan 8.240 nan 0.000 0.496 120 K N 1.643 122.110 120.400 0.113 0.000 2.668 120 K HA 0.463 4.782 4.320 -0.001 0.000 0.246 120 K C -1.264 175.393 176.600 0.095 0.000 0.976 120 K CA -0.767 55.575 56.287 0.093 0.000 0.902 120 K CB 2.353 34.901 32.500 0.079 0.000 1.172 120 K HN 0.460 nan 8.250 nan 0.000 0.452 121 V N 5.186 125.158 119.914 0.097 0.000 2.508 121 V HA 0.117 4.236 4.120 -0.001 0.000 0.281 121 V C 1.206 177.347 176.094 0.080 0.000 1.041 121 V CA 0.278 62.637 62.300 0.098 0.000 1.016 121 V CB 0.589 32.476 31.823 0.106 0.000 0.984 121 V HN 0.779 nan 8.190 nan 0.000 0.478 122 I N 2.825 123.439 120.570 0.074 0.000 2.947 122 I HA 0.210 4.379 4.170 -0.001 0.000 0.263 122 I C 0.808 176.959 176.117 0.056 0.000 1.130 122 I CA 0.441 61.779 61.300 0.062 0.000 1.448 122 I CB 0.453 38.489 38.000 0.061 0.000 1.222 122 I HN 0.523 nan 8.210 nan 0.000 0.453 123 K N 0.632 121.067 120.400 0.058 0.000 2.525 123 K HA 0.533 4.852 4.320 -0.001 0.000 0.254 123 K C -1.697 174.940 176.600 0.061 0.000 0.934 123 K CA -0.339 55.977 56.287 0.048 0.000 0.802 123 K CB 2.080 34.596 32.500 0.026 0.000 1.295 123 K HN -0.210 nan 8.250 nan 0.000 0.433 124 V N 3.405 123.362 119.914 0.071 0.000 2.501 124 V HA 0.594 4.713 4.120 -0.001 0.000 0.277 124 V C -0.190 175.964 176.094 0.101 0.000 1.004 124 V CA -0.875 61.486 62.300 0.102 0.000 0.862 124 V CB 1.168 33.076 31.823 0.143 0.000 1.035 124 V HN 0.959 nan 8.190 nan 0.000 0.448 125 A N 6.481 129.340 122.820 0.064 0.000 2.425 125 A HA 0.655 4.974 4.320 -0.001 0.000 0.242 125 A C -2.329 175.395 177.584 0.232 0.000 1.077 125 A CA -0.993 51.104 52.037 0.099 0.000 0.781 125 A CB -0.154 18.847 19.000 0.002 0.000 1.020 125 A HN 0.603 nan 8.150 nan 0.000 0.494 126 P HA 0.212 nan 4.420 nan 0.000 0.264 126 P C 0.957 178.412 177.300 0.259 0.000 1.183 126 P CA 2.035 65.246 63.100 0.186 0.000 0.763 126 P CB 0.466 32.243 31.700 0.129 0.000 0.807 127 G N 1.399 110.295 108.800 0.160 0.000 2.176 127 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.253 127 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.253 127 G C 0.328 175.124 174.900 -0.173 0.000 0.979 127 G CA -0.295 44.811 45.100 0.010 0.000 0.641 127 G HN 0.481 nan 8.290 nan 0.000 0.530 128 F N 0.232 120.219 119.950 0.062 0.000 2.775 128 F HA 0.379 4.905 4.527 -0.001 0.000 0.313 128 F C 1.628 177.478 175.800 0.083 0.000 1.121 128 F CA 0.047 58.092 58.000 0.075 0.000 1.206 128 F CB 0.813 39.877 39.000 0.107 0.000 1.052 128 F HN 0.117 nan 8.300 nan 0.000 0.524 129 E N 0.505 120.818 120.200 0.189 0.000 2.274 129 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 129 E C 1.766 178.431 176.600 0.108 0.000 0.996 129 E CA 1.327 57.818 56.400 0.151 0.000 0.840 129 E CB -0.116 29.655 29.700 0.118 0.000 0.772 129 E HN 0.385 nan 8.360 nan 0.000 0.491 130 D N -0.052 120.384 120.400 0.060 0.000 2.347 130 D HA -0.085 4.554 4.640 -0.001 0.000 0.213 130 D C 0.311 176.597 176.300 -0.024 0.000 0.985 130 D CA 0.110 54.123 54.000 0.022 0.000 0.879 130 D CB 0.042 40.839 40.800 -0.005 0.000 0.919 130 D HN -0.137 nan 8.370 nan 0.000 0.526 131 R N 0.644 121.124 120.500 -0.034 0.000 2.570 131 R HA 0.339 4.679 4.340 -0.001 0.000 0.277 131 R C 0.075 176.148 176.300 -0.378 0.000 1.039 131 R CA -0.049 55.918 56.100 -0.223 0.000 1.065 131 R CB 0.548 30.763 30.300 -0.143 0.000 0.964 131 R HN 0.246 nan 8.270 nan 0.000 0.428 132 L N 3.517 124.399 121.223 -0.569 0.000 2.362 132 L HA 0.481 4.821 4.340 -0.001 0.000 0.271 132 L C -0.998 175.458 176.870 -0.690 0.000 1.002 132 L CA -0.919 53.661 54.840 -0.432 0.000 0.818 132 L CB 1.502 43.471 42.059 -0.150 0.000 1.298 132 L HN 0.442 nan 8.230 nan 0.000 0.420 133 Y N 2.544 122.810 120.300 -0.057 0.000 2.346 133 Y HA 0.440 4.989 4.550 -0.001 0.000 0.332 133 Y C -0.372 175.414 175.900 -0.189 0.000 0.985 133 Y CA -0.546 57.475 58.100 -0.132 0.000 1.112 133 Y CB 1.956 40.385 38.460 -0.052 0.000 1.170 133 Y HN 0.362 nan 8.280 nan 0.000 0.447 134 L N 4.706 125.856 121.223 -0.122 0.000 2.265 134 L HA 0.663 5.003 4.340 -0.001 0.000 0.288 134 L C -1.159 175.521 176.870 -0.316 0.000 1.058 134 L CA -0.695 54.012 54.840 -0.223 0.000 0.809 134 L CB 0.427 42.316 42.059 -0.284 0.000 1.179 134 L HN 0.474 nan 8.230 nan 0.000 0.429 135 V N 5.215 124.807 119.914 -0.537 0.000 2.370 135 V HA 0.203 4.322 4.120 -0.001 0.000 0.283 135 V C 0.221 176.059 176.094 -0.426 0.000 1.023 135 V CA -0.582 61.325 62.300 -0.656 0.000 0.857 135 V CB 1.325 32.550 31.823 -0.997 0.000 0.985 135 V HN 0.796 nan 8.190 nan 0.000 0.443 136 N N 3.400 121.935 118.700 -0.276 0.000 2.767 136 N HA 0.265 5.004 4.740 -0.001 0.000 0.238 136 N C -0.326 175.161 175.510 -0.040 0.000 1.083 136 N CA -0.012 52.982 53.050 -0.094 0.000 0.964 136 N CB 0.648 39.186 38.487 0.084 0.000 1.252 136 N HN 0.758 nan 8.380 nan 0.000 0.512 137 T N 1.409 115.874 114.554 -0.150 0.000 2.742 137 T HA 0.492 4.841 4.350 -0.001 0.000 0.282 137 T C -1.481 172.890 174.700 -0.547 0.000 1.025 137 T CA -0.250 61.821 62.100 -0.047 0.000 1.020 137 T CB 1.137 70.206 68.868 0.335 0.000 1.317 137 T HN 0.570 nan 8.240 nan 0.000 0.538 138 H N -0.892 118.177 119.070 -0.003 0.000 2.990 138 H HA 0.656 5.211 4.556 -0.001 0.000 0.343 138 H C -1.111 174.059 175.328 -0.263 0.000 1.270 138 H CA -0.598 55.338 56.048 -0.187 0.000 1.118 138 H CB 2.049 31.539 29.762 -0.453 0.000 1.861 138 H HN 0.601 nan 8.280 nan 0.000 0.544 139 T N 1.267 115.722 114.554 -0.165 0.000 2.971 139 T HA 0.411 4.760 4.350 -0.001 0.000 0.304 139 T C -1.180 173.410 174.700 -0.185 0.000 1.038 139 T CA -0.699 61.275 62.100 -0.212 0.000 1.007 139 T CB 0.149 69.043 68.868 0.044 0.000 1.055 139 T HN 0.260 nan 8.240 nan 0.000 0.451 140 F N 3.500 123.408 119.950 -0.070 0.000 2.595 140 F HA 0.284 4.811 4.527 -0.001 0.000 0.359 140 F C 1.827 177.601 175.800 -0.044 0.000 1.147 140 F CA -0.229 57.723 58.000 -0.081 0.000 1.341 140 F CB 0.290 39.266 39.000 -0.040 0.000 1.104 140 F HN 0.588 nan 8.300 nan 0.000 0.603 141 T N -0.755 113.888 114.554 0.148 0.000 2.918 141 T HA 0.602 4.951 4.350 -0.001 0.000 0.283 141 T C 0.991 175.784 174.700 0.155 0.000 1.001 141 T CA -0.410 61.773 62.100 0.139 0.000 1.041 141 T CB 1.569 70.477 68.868 0.065 0.000 1.028 141 T HN 0.650 nan 8.240 nan 0.000 0.511 142 A N 0.479 123.406 122.820 0.179 0.000 1.933 142 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 142 A C 2.302 179.926 177.584 0.065 0.000 1.175 142 A CA 1.700 53.806 52.037 0.115 0.000 0.628 142 A CB -0.983 18.083 19.000 0.111 0.000 0.814 142 A HN 0.922 nan 8.150 nan 0.000 0.444 143 Q N -1.686 118.153 119.800 0.066 0.000 2.398 143 Q HA 0.326 4.665 4.340 -0.001 0.000 0.204 143 Q C 1.078 177.081 176.000 0.005 0.000 0.932 143 Q CA 0.570 56.392 55.803 0.032 0.000 0.916 143 Q CB -0.040 28.720 28.738 0.037 0.000 1.024 143 Q HN 0.835 nan 8.270 nan 0.000 0.504 144 G N 0.224 109.025 108.800 0.002 0.000 2.598 144 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.244 144 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.244 144 G C -0.563 174.323 174.900 -0.025 0.000 1.302 144 G CA -0.212 44.868 45.100 -0.033 0.000 0.903 144 G HN 0.271 nan 8.290 nan 0.000 0.575 145 S N 1.985 117.659 115.700 -0.044 0.000 2.498 145 S HA 0.379 4.848 4.470 -0.001 0.000 0.281 145 S C 1.028 175.586 174.600 -0.070 0.000 1.265 145 S CA 0.774 58.940 58.200 -0.057 0.000 1.071 145 S CB 0.922 64.077 63.200 -0.074 0.000 0.894 145 S HN 0.840 nan 8.310 nan 0.000 0.491 146 D N 2.407 122.766 120.400 -0.068 0.000 2.474 146 D HA 0.147 4.786 4.640 -0.001 0.000 0.213 146 D C 0.071 176.328 176.300 -0.072 0.000 1.120 146 D CA 0.072 54.039 54.000 -0.055 0.000 0.836 146 D CB 0.085 40.868 40.800 -0.028 0.000 1.019 146 D HN 0.380 nan 8.370 nan 0.000 0.507 147 L N 0.183 121.332 121.223 -0.123 0.000 2.388 147 L HA 0.498 4.838 4.340 -0.001 0.000 0.264 147 L C -0.807 175.945 176.870 -0.197 0.000 0.998 147 L CA -0.915 53.849 54.840 -0.127 0.000 0.817 147 L CB 2.521 44.492 42.059 -0.146 0.000 1.338 147 L HN -0.037 nan 8.230 nan 0.000 0.414 148 H N -0.003 119.008 119.070 -0.099 0.000 2.768 148 H HA 0.328 4.883 4.556 -0.001 0.000 0.371 148 H C -1.385 173.903 175.328 -0.066 0.000 1.151 148 H CA -0.960 55.046 56.048 -0.071 0.000 1.165 148 H CB 1.888 31.669 29.762 0.031 0.000 1.722 148 H HN 0.478 nan 8.280 nan 0.000 0.543 149 W N 2.269 123.733 121.300 0.274 0.000 2.181 149 W HA 0.067 4.727 4.660 -0.001 0.000 0.335 149 W C 1.119 177.724 176.519 0.143 0.000 1.310 149 W CA -0.070 57.384 57.345 0.182 0.000 1.226 149 W CB 0.365 29.912 29.460 0.144 0.000 1.155 149 W HN 0.384 nan 8.180 nan 0.000 0.565 150 H N 2.033 121.310 119.070 0.345 0.000 2.646 150 H HA 0.297 4.852 4.556 -0.001 0.000 0.325 150 H C 0.341 175.757 175.328 0.147 0.000 1.075 150 H CA 0.478 56.638 56.048 0.186 0.000 1.421 150 H CB 0.722 30.573 29.762 0.148 0.000 1.461 150 H HN 0.629 nan 8.280 nan 0.000 0.525 151 G N 2.846 111.648 108.800 0.003 0.000 2.795 151 G HA2 0.193 4.152 3.960 -0.001 0.000 0.267 151 G HA3 0.193 4.152 3.960 -0.001 0.000 0.267 151 G C -0.759 174.220 174.900 0.131 0.000 1.362 151 G CA -0.608 44.539 45.100 0.079 0.000 1.048 151 G HN 0.661 nan 8.290 nan 0.000 0.547 152 E N -0.113 120.152 120.200 0.108 0.000 2.197 152 E HA 0.300 4.649 4.350 -0.001 0.000 0.281 152 E C -0.194 176.468 176.600 0.103 0.000 0.995 152 E CA -0.595 55.879 56.400 0.125 0.000 0.808 152 E CB 1.012 30.793 29.700 0.134 0.000 1.093 152 E HN 0.332 nan 8.360 nan 0.000 0.394 153 K N 3.279 123.741 120.400 0.103 0.000 2.448 153 K HA -0.043 4.276 4.320 -0.001 0.000 0.278 153 K C -0.316 176.336 176.600 0.087 0.000 1.009 153 K CA -0.266 56.070 56.287 0.082 0.000 0.995 153 K CB 0.570 33.118 32.500 0.080 0.000 0.917 153 K HN 0.425 nan 8.250 nan 0.000 0.481 154 D N 2.916 123.367 120.400 0.085 0.000 2.350 154 D HA -0.017 4.622 4.640 -0.001 0.000 0.249 154 D C 0.811 177.148 176.300 0.063 0.000 1.119 154 D CA -0.014 54.038 54.000 0.088 0.000 0.886 154 D CB 1.155 42.007 40.800 0.085 0.000 1.195 154 D HN 0.610 nan 8.370 nan 0.000 0.437 155 K N 2.649 123.084 120.400 0.058 0.000 2.283 155 K HA -0.080 4.239 4.320 -0.001 0.000 0.202 155 K C 0.585 177.206 176.600 0.034 0.000 1.048 155 K CA 0.786 57.099 56.287 0.043 0.000 0.948 155 K CB 0.011 32.534 32.500 0.039 0.000 0.742 155 K HN 0.227 nan 8.250 nan 0.000 0.458 156 N N 1.190 119.910 118.700 0.035 0.000 2.461 156 N HA 0.059 4.798 4.740 -0.001 0.000 0.188 156 N C 0.214 175.737 175.510 0.021 0.000 1.134 156 N CA 0.464 53.528 53.050 0.024 0.000 0.878 156 N CB 0.356 38.854 38.487 0.018 0.000 0.972 156 N HN 0.317 nan 8.380 nan 0.000 0.456 157 A N 0.460 123.297 122.820 0.028 0.000 2.287 157 A HA 0.580 4.899 4.320 -0.001 0.000 0.273 157 A C 0.965 178.563 177.584 0.023 0.000 1.091 157 A CA -0.304 51.747 52.037 0.024 0.000 0.817 157 A CB 0.035 19.053 19.000 0.030 0.000 1.069 157 A HN 0.151 nan 8.150 nan 0.000 0.492 158 G N -0.449 108.363 108.800 0.020 0.000 2.484 158 G HA2 0.318 4.277 3.960 -0.001 0.000 0.235 158 G HA3 0.318 4.277 3.960 -0.001 0.000 0.235 158 G C 0.795 175.709 174.900 0.023 0.000 1.282 158 G CA -0.258 44.854 45.100 0.019 0.000 0.857 158 G HN 0.648 nan 8.290 nan 0.000 0.571 159 I N 1.168 121.751 120.570 0.022 0.000 2.226 159 I HA -0.149 4.020 4.170 -0.001 0.000 0.245 159 I C 2.194 178.326 176.117 0.026 0.000 1.100 159 I CA 0.663 61.977 61.300 0.024 0.000 1.374 159 I CB -0.120 37.892 38.000 0.020 0.000 1.057 159 I HN 0.300 nan 8.210 nan 0.000 0.413 160 L N -0.053 121.185 121.223 0.024 0.000 2.418 160 L HA 0.017 4.356 4.340 -0.001 0.000 0.218 160 L C 0.387 177.275 176.870 0.030 0.000 1.125 160 L CA 0.939 55.794 54.840 0.026 0.000 0.835 160 L CB -1.065 41.007 42.059 0.022 0.000 0.953 160 L HN 0.091 nan 8.230 nan 0.000 0.454 161 D N 0.405 120.823 120.400 0.030 0.000 2.443 161 D HA 0.250 4.889 4.640 -0.001 0.000 0.239 161 D C 0.587 176.912 176.300 0.041 0.000 1.136 161 D CA 0.289 54.307 54.000 0.031 0.000 0.879 161 D CB 0.776 41.591 40.800 0.026 0.000 1.195 161 D HN 0.150 nan 8.370 nan 0.000 0.443 162 A N 1.742 124.588 122.820 0.043 0.000 2.386 162 A HA 0.527 4.846 4.320 -0.001 0.000 0.246 162 A C 1.005 178.615 177.584 0.043 0.000 1.089 162 A CA 0.081 52.155 52.037 0.061 0.000 0.790 162 A CB 0.080 19.118 19.000 0.063 0.000 1.042 162 A HN 0.510 nan 8.150 nan 0.000 0.497 163 G N 0.352 109.191 108.800 0.065 0.000 2.636 163 G HA2 0.474 4.433 3.960 -0.001 0.000 0.246 163 G HA3 0.474 4.433 3.960 -0.001 0.000 0.246 163 G C -2.014 172.764 174.900 -0.203 0.000 1.216 163 G CA -0.618 44.454 45.100 -0.046 0.000 0.854 163 G HN 0.692 nan 8.290 nan 0.000 0.572 164 P HA 0.515 nan 4.420 nan 0.000 0.281 164 P C -0.249 176.890 177.300 -0.268 0.000 1.281 164 P CA -0.339 62.662 63.100 -0.165 0.000 0.811 164 P CB 1.422 33.092 31.700 -0.051 0.000 1.154 165 A N -0.151 122.524 122.820 -0.242 0.000 2.246 165 A HA 0.692 5.011 4.320 -0.001 0.000 0.291 165 A C 0.197 177.719 177.584 -0.103 0.000 1.103 165 A CA -0.141 51.720 52.037 -0.294 0.000 0.844 165 A CB 0.258 18.732 19.000 -0.878 0.000 1.136 165 A HN 0.643 nan 8.150 nan 0.000 0.500 166 T N -2.431 112.142 114.554 0.032 0.000 2.739 166 T HA 0.607 4.956 4.350 -0.001 0.000 0.303 166 T C 0.246 175.118 174.700 0.286 0.000 1.389 166 T CA 1.163 63.348 62.100 0.143 0.000 1.001 166 T CB 0.650 69.586 68.868 0.112 0.000 1.436 166 T HN 2.728 nan 8.240 nan 0.000 0.500 167 G N 1.058 110.010 108.800 0.253 0.000 2.601 167 G HA2 0.260 4.219 3.960 -0.001 0.000 0.252 167 G HA3 0.260 4.219 3.960 -0.001 0.000 0.252 167 G C 0.276 175.401 174.900 0.376 0.000 1.294 167 G CA 0.091 45.392 45.100 0.335 0.000 0.912 167 G HN 1.829 nan 8.290 nan 0.000 0.574 168 A N -2.043 121.031 122.820 0.424 0.000 2.843 168 A HA 0.627 4.946 4.320 -0.001 0.000 0.248 168 A C 1.282 179.025 177.584 0.265 0.000 0.904 168 A CA 0.969 53.173 52.037 0.279 0.000 1.091 168 A CB 0.315 19.387 19.000 0.120 0.000 1.208 168 A HN 1.549 nan 8.150 nan 0.000 0.476 169 L N 0.350 121.667 121.223 0.156 0.000 2.141 169 L HA 0.104 4.443 4.340 -0.001 0.000 0.209 169 L C -1.050 175.797 176.870 -0.039 0.000 1.094 169 L CA 1.997 56.771 54.840 -0.111 0.000 0.763 169 L CB -0.597 41.050 42.059 -0.685 0.000 0.908 169 L HN 0.226 nan 8.230 nan 0.000 0.437 170 P HA -0.180 nan 4.420 nan 0.000 0.228 170 P C 0.264 177.644 177.300 0.132 0.000 1.151 170 P CA 0.747 63.826 63.100 -0.035 0.000 0.770 170 P CB -0.251 31.369 31.700 -0.134 0.000 0.786 171 F N 1.506 121.488 119.950 0.054 0.000 2.685 171 F HA 0.207 4.733 4.527 -0.001 0.000 0.349 171 F C -0.003 175.904 175.800 0.178 0.000 1.294 171 F CA -0.246 57.828 58.000 0.123 0.000 1.201 171 F CB -0.838 38.214 39.000 0.085 0.000 1.615 171 F HN -0.195 nan 8.300 nan 0.000 0.674 172 D N 4.620 125.039 120.400 0.031 0.000 2.970 172 D HA 0.504 5.143 4.640 -0.001 0.000 0.230 172 D C -1.524 174.685 176.300 -0.151 0.000 1.276 172 D CA -0.339 53.659 54.000 -0.003 0.000 0.910 172 D CB 1.277 42.114 40.800 0.061 0.000 1.590 172 D HN 0.360 nan 8.370 nan 0.000 0.551 173 I N 1.847 122.193 120.570 -0.374 0.000 2.908 173 I HA 0.682 4.852 4.170 -0.001 0.000 0.300 173 I C -1.130 174.413 176.117 -0.955 0.000 1.385 173 I CA -0.815 60.146 61.300 -0.565 0.000 1.004 173 I CB 1.872 39.380 38.000 -0.820 0.000 1.309 173 I HN 0.572 nan 8.210 nan 0.000 0.449 174 A N 7.071 129.315 122.820 -0.960 0.000 2.407 174 A HA 0.672 4.991 4.320 -0.001 0.000 0.248 174 A C -2.621 174.577 177.584 -0.642 0.000 1.082 174 A CA -1.018 50.264 52.037 -1.259 0.000 0.785 174 A CB -0.237 18.027 19.000 -1.227 0.000 1.020 174 A HN 0.374 nan 8.150 nan 0.000 0.489 175 P HA 0.450 nan 4.420 nan 0.000 0.279 175 P C -1.100 176.091 177.300 -0.182 0.000 1.252 175 P CA -0.187 62.723 63.100 -0.317 0.000 0.811 175 P CB 0.743 32.274 31.700 -0.283 0.000 1.035 176 F N 0.640 120.387 119.950 -0.338 0.000 2.902 176 F HA 0.323 4.849 4.527 -0.001 0.000 0.368 176 F C -1.094 174.656 175.800 -0.084 0.000 1.202 176 F CA -0.030 57.909 58.000 -0.102 0.000 1.109 176 F CB 1.002 40.064 39.000 0.104 0.000 1.418 176 F HN 0.065 nan 8.300 nan 0.000 0.527 177 T N 6.615 120.958 114.554 -0.352 0.000 2.864 177 T HA 0.598 4.948 4.350 -0.001 0.000 0.299 177 T C -0.930 173.737 174.700 -0.055 0.000 1.011 177 T CA -0.407 61.564 62.100 -0.214 0.000 0.975 177 T CB 0.667 69.327 68.868 -0.347 0.000 0.962 177 T HN 0.427 nan 8.240 nan 0.000 0.448 178 F N 0.764 120.746 119.950 0.054 0.000 2.685 178 F HA 0.839 5.365 4.527 -0.001 0.000 0.315 178 F C -1.666 174.256 175.800 0.203 0.000 1.126 178 F CA -1.741 56.366 58.000 0.179 0.000 0.950 178 F CB 1.156 40.200 39.000 0.073 0.000 1.360 178 F HN 0.277 nan 8.300 nan 0.000 0.469 179 I N 2.416 123.224 120.570 0.397 0.000 2.441 179 I HA 0.589 4.759 4.170 -0.001 0.000 0.295 179 I C -1.090 175.184 176.117 0.263 0.000 0.994 179 I CA -1.336 60.084 61.300 0.200 0.000 1.144 179 I CB 1.958 40.111 38.000 0.256 0.000 1.314 179 I HN 0.606 nan 8.210 nan 0.000 0.445 180 V N 5.729 125.758 119.914 0.190 0.000 2.604 180 V HA 0.413 4.532 4.120 -0.001 0.000 0.305 180 V C -0.910 175.318 176.094 0.223 0.000 1.043 180 V CA -0.402 62.053 62.300 0.260 0.000 0.888 180 V CB 2.145 34.168 31.823 0.334 0.000 0.995 180 V HN 0.878 nan 8.190 nan 0.000 0.429 181 D N 2.793 123.311 120.400 0.196 0.000 2.466 181 D HA 0.235 4.874 4.640 -0.001 0.000 0.262 181 D C 1.071 177.506 176.300 0.224 0.000 1.177 181 D CA 0.355 54.455 54.000 0.167 0.000 1.035 181 D CB 0.970 41.839 40.800 0.115 0.000 1.105 181 D HN 0.588 nan 8.370 nan 0.000 0.551 182 T N -3.367 111.311 114.554 0.207 0.000 3.163 182 T HA -0.035 4.315 4.350 -0.001 0.000 0.260 182 T C 0.755 175.562 174.700 0.179 0.000 1.156 182 T CA 0.388 62.620 62.100 0.221 0.000 1.072 182 T CB -0.206 68.790 68.868 0.213 0.000 0.937 182 T HN 0.353 nan 8.240 nan 0.000 0.528 183 E N 0.904 121.206 120.200 0.170 0.000 2.474 183 E HA 0.244 4.594 4.350 -0.001 0.000 0.195 183 E C 1.585 178.281 176.600 0.160 0.000 1.039 183 E CA 0.403 56.893 56.400 0.149 0.000 0.881 183 E CB 0.027 29.811 29.700 0.142 0.000 0.970 183 E HN 0.705 nan 8.360 nan 0.000 0.486 184 G N 1.859 110.774 108.800 0.191 0.000 2.143 184 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.248 184 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.248 184 G C 0.039 175.091 174.900 0.254 0.000 0.991 184 G CA 0.078 45.305 45.100 0.212 0.000 0.689 184 G HN 0.142 nan 8.290 nan 0.000 0.522 185 E N -0.258 120.095 120.200 0.256 0.000 2.249 185 E HA 0.387 4.736 4.350 -0.001 0.000 0.280 185 E C -0.209 176.602 176.600 0.351 0.000 1.016 185 E CA -0.787 55.793 56.400 0.300 0.000 0.830 185 E CB 0.639 30.535 29.700 0.326 0.000 1.081 185 E HN 0.238 nan 8.360 nan 0.000 0.395 186 Y N 2.173 122.545 120.300 0.119 0.000 2.569 186 Y HA 0.007 4.557 4.550 -0.001 0.000 0.332 186 Y C 1.484 177.423 175.900 0.064 0.000 1.120 186 Y CA 0.159 58.346 58.100 0.146 0.000 1.416 186 Y CB 0.355 38.835 38.460 0.034 0.000 1.210 186 Y HN 0.210 nan 8.280 nan 0.000 0.528 187 R N 1.872 122.478 120.500 0.176 0.000 2.476 187 R HA 0.096 4.435 4.340 -0.001 0.000 0.276 187 R C -1.124 175.213 176.300 0.062 0.000 0.941 187 R CA -0.155 55.917 56.100 -0.047 0.000 1.088 187 R CB 0.346 30.533 30.300 -0.189 0.000 1.216 187 R HN 0.781 nan 8.270 nan 0.000 0.533 188 W N 0.250 121.590 121.300 0.067 0.000 3.419 188 W HA 0.379 5.039 4.660 -0.001 0.000 0.298 188 W C -2.046 174.675 176.519 0.336 0.000 1.260 188 W CA -1.294 56.143 57.345 0.152 0.000 1.199 188 W CB 0.938 30.530 29.460 0.221 0.000 1.349 188 W HN -0.056 nan 8.180 nan 0.000 0.557 189 W N 8.442 129.396 121.300 -0.577 0.000 3.097 189 W HA 0.551 5.210 4.660 -0.001 0.000 0.335 189 W C -2.102 173.796 176.519 -1.034 0.000 1.114 189 W CA -1.098 55.906 57.345 -0.568 0.000 1.231 189 W CB 1.729 31.018 29.460 -0.284 0.000 1.388 189 W HN 0.330 nan 8.180 nan 0.000 0.485 190 L N 6.687 126.996 121.223 -1.522 0.000 2.262 190 L HA 0.245 4.585 4.340 -0.001 0.000 0.288 190 L C 0.345 176.436 176.870 -1.299 0.000 1.035 190 L CA 0.099 54.155 54.840 -1.307 0.000 0.820 190 L CB 0.436 41.901 42.059 -0.989 0.000 1.204 190 L HN 0.349 nan 8.230 nan 0.000 0.424 191 D N 3.112 123.016 120.400 -0.827 0.000 2.648 191 D HA -0.113 4.526 4.640 -0.001 0.000 0.229 191 D C 0.884 176.897 176.300 -0.478 0.000 1.119 191 D CA 0.671 54.377 54.000 -0.489 0.000 0.850 191 D CB 0.959 41.609 40.800 -0.249 0.000 1.169 191 D HN 0.694 nan 8.370 nan 0.000 0.489 192 Q N 2.196 121.819 119.800 -0.294 0.000 2.135 192 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 192 Q C 0.910 176.887 176.000 -0.038 0.000 0.981 192 Q CA 1.286 57.003 55.803 -0.144 0.000 0.856 192 Q CB 0.143 28.952 28.738 0.118 0.000 0.902 192 Q HN 0.539 nan 8.270 nan 0.000 0.425 193 D N -0.265 120.106 120.400 -0.047 0.000 2.350 193 D HA -0.074 4.565 4.640 -0.001 0.000 0.216 193 D C 1.504 177.704 176.300 -0.168 0.000 0.968 193 D CA 0.773 54.745 54.000 -0.046 0.000 0.894 193 D CB -0.164 40.608 40.800 -0.047 0.000 0.909 193 D HN 0.192 nan 8.370 nan 0.000 0.520 194 T N 0.120 114.471 114.554 -0.339 0.000 2.597 194 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 194 T C 1.298 175.589 174.700 -0.682 0.000 1.053 194 T CA 1.206 62.930 62.100 -0.627 0.000 1.165 194 T CB -0.226 68.038 68.868 -1.007 0.000 0.863 194 T HN 0.178 nan 8.240 nan 0.000 0.427 195 F N -1.669 118.141 119.950 -0.232 0.000 2.724 195 F HA 0.441 4.967 4.527 -0.001 0.000 0.306 195 F C 0.259 176.021 175.800 -0.062 0.000 1.100 195 F CA -1.350 56.493 58.000 -0.261 0.000 1.255 195 F CB 0.191 38.918 39.000 -0.455 0.000 1.072 195 F HN 0.089 nan 8.300 nan 0.000 0.589 196 Y N 0.588 120.889 120.300 0.001 0.000 2.485 196 Y HA 0.543 5.092 4.550 -0.001 0.000 0.345 196 Y C -1.249 174.675 175.900 0.040 0.000 0.998 196 Y CA -1.514 56.594 58.100 0.013 0.000 1.059 196 Y CB 1.385 39.833 38.460 -0.020 0.000 1.234 196 Y HN -0.148 nan 8.280 nan 0.000 0.461 197 D N 2.866 122.948 120.400 -0.531 0.000 2.375 197 D HA 0.252 4.891 4.640 -0.001 0.000 0.241 197 D C 0.292 176.283 176.300 -0.514 0.000 1.361 197 D CA -0.021 53.817 54.000 -0.271 0.000 0.995 197 D CB 1.257 41.972 40.800 -0.142 0.000 1.312 197 D HN 0.869 nan 8.370 nan 0.000 0.576 198 G N 2.363 111.025 108.800 -0.230 0.000 2.712 198 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.212 198 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.212 198 G C 1.363 176.311 174.900 0.079 0.000 1.142 198 G CA 0.141 45.192 45.100 -0.080 0.000 0.789 198 G HN 0.361 nan 8.290 nan 0.000 0.535 199 R N -0.396 120.167 120.500 0.106 0.000 2.112 199 R HA 0.115 4.455 4.340 -0.001 0.000 0.216 199 R C 0.425 176.727 176.300 0.003 0.000 1.080 199 R CA 0.142 56.280 56.100 0.064 0.000 0.996 199 R CB 0.021 30.353 30.300 0.053 0.000 0.902 199 R HN 0.214 nan 8.270 nan 0.000 0.449 200 D N 0.196 120.578 120.400 -0.030 0.000 2.358 200 D HA 0.066 4.706 4.640 -0.001 0.000 0.244 200 D C -0.004 176.261 176.300 -0.059 0.000 1.163 200 D CA 0.099 54.074 54.000 -0.041 0.000 0.945 200 D CB 0.826 41.597 40.800 -0.048 0.000 1.152 200 D HN -0.148 nan 8.370 nan 0.000 0.451 201 R N 0.783 121.256 120.500 -0.044 0.000 2.791 201 R HA 0.165 4.504 4.340 -0.001 0.000 0.357 201 R C -0.674 175.602 176.300 -0.040 0.000 1.173 201 R CA -0.376 55.697 56.100 -0.046 0.000 1.060 201 R CB 0.336 30.620 30.300 -0.027 0.000 1.406 201 R HN 0.222 nan 8.270 nan 0.000 0.580 202 D N 0.881 121.252 120.400 -0.049 0.000 2.374 202 D HA 0.067 4.706 4.640 -0.001 0.000 0.240 202 D C 1.063 177.337 176.300 -0.044 0.000 1.229 202 D CA -0.124 53.857 54.000 -0.031 0.000 0.895 202 D CB 0.598 41.380 40.800 -0.029 0.000 1.046 202 D HN 0.175 nan 8.370 nan 0.000 0.498 203 I N 2.974 123.533 120.570 -0.017 0.000 2.657 203 I HA -0.258 3.912 4.170 -0.001 0.000 0.261 203 I C 1.817 177.959 176.117 0.041 0.000 1.212 203 I CA 0.384 61.680 61.300 -0.008 0.000 1.453 203 I CB -0.131 37.866 38.000 -0.005 0.000 1.092 203 I HN 0.407 nan 8.210 nan 0.000 0.452 204 N N 1.354 120.076 118.700 0.038 0.000 2.381 204 N HA -0.127 4.612 4.740 -0.001 0.000 0.182 204 N C 0.860 176.267 175.510 -0.171 0.000 1.025 204 N CA 1.092 54.114 53.050 -0.047 0.000 0.888 204 N CB 0.005 38.478 38.487 -0.024 0.000 0.965 204 N HN 0.458 nan 8.380 nan 0.000 0.438 205 K N 0.456 120.799 120.400 -0.095 0.000 2.699 205 K HA 0.237 4.556 4.320 -0.001 0.000 0.210 205 K C -0.128 176.352 176.600 -0.200 0.000 1.076 205 K CA -0.251 55.973 56.287 -0.105 0.000 1.109 205 K CB 0.802 33.224 32.500 -0.130 0.000 0.862 205 K HN -0.102 nan 8.250 nan 0.000 0.470 206 R N -0.016 120.441 120.500 -0.071 0.000 2.892 206 R HA 0.691 5.030 4.340 -0.001 0.000 0.265 206 R C 0.307 176.724 176.300 0.195 0.000 1.025 206 R CA -0.579 55.512 56.100 -0.015 0.000 0.982 206 R CB 1.776 32.047 30.300 -0.048 0.000 1.185 206 R HN 0.339 nan 8.270 nan 0.000 0.484 207 G N -0.056 108.916 108.800 0.286 0.000 2.278 207 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.265 207 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.265 207 G C -2.004 172.995 174.900 0.164 0.000 1.329 207 G CA -0.769 44.477 45.100 0.244 0.000 1.017 207 G HN 0.425 nan 8.290 nan 0.000 0.472 208 Y N 0.221 120.504 120.300 -0.028 0.000 2.402 208 Y HA 0.582 5.131 4.550 -0.001 0.000 0.325 208 Y C 0.073 175.893 175.900 -0.133 0.000 1.009 208 Y CA -0.992 56.949 58.100 -0.265 0.000 1.278 208 Y CB 1.262 39.391 38.460 -0.552 0.000 1.105 208 Y HN 0.698 nan 8.280 nan 0.000 0.476 209 L N 6.591 127.907 121.223 0.155 0.000 2.534 209 L HA 0.308 4.648 4.340 -0.001 0.000 0.271 209 L C -1.055 176.002 176.870 0.311 0.000 1.178 209 L CA 1.172 56.138 54.840 0.210 0.000 0.907 209 L CB -0.204 41.928 42.059 0.123 0.000 1.164 209 L HN 0.779 nan 8.230 nan 0.000 0.482 210 M N 3.119 122.836 119.600 0.195 0.000 2.721 210 M HA 0.444 4.923 4.480 -0.001 0.000 0.271 210 M C 0.667 177.100 176.300 0.222 0.000 1.259 210 M CA -0.315 55.067 55.300 0.136 0.000 0.835 210 M CB 2.198 34.699 32.600 -0.165 0.000 1.689 210 M HN 0.570 nan 8.290 nan 0.000 0.470 211 G N 1.859 110.857 108.800 0.330 0.000 2.338 211 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.296 211 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.296 211 G C -0.418 174.649 174.900 0.279 0.000 1.040 211 G CA -0.092 45.203 45.100 0.324 0.000 1.004 211 G HN 0.592 nan 8.290 nan 0.000 0.509 212 I N 0.946 121.697 120.570 0.301 0.000 2.421 212 I HA 0.278 4.448 4.170 -0.001 0.000 0.291 212 I C 0.609 176.874 176.117 0.247 0.000 1.089 212 I CA -0.021 61.451 61.300 0.286 0.000 1.354 212 I CB 0.309 38.465 38.000 0.260 0.000 1.413 212 I HN 0.060 nan 8.210 nan 0.000 0.513 213 R N 5.386 126.019 120.500 0.221 0.000 2.621 213 R HA 0.319 4.658 4.340 -0.001 0.000 0.284 213 R C -0.605 175.692 176.300 -0.007 0.000 0.998 213 R CA -0.955 55.206 56.100 0.102 0.000 0.895 213 R CB 1.840 32.116 30.300 -0.040 0.000 1.195 213 R HN 0.584 nan 8.270 nan 0.000 0.450 214 E N 1.406 121.500 120.200 -0.177 0.000 2.415 214 E HA 0.042 4.391 4.350 -0.001 0.000 0.262 214 E C -0.253 176.067 176.600 -0.467 0.000 1.038 214 E CA 0.117 56.113 56.400 -0.673 0.000 0.921 214 E CB 0.808 30.144 29.700 -0.606 0.000 0.950 214 E HN 0.595 nan 8.360 nan 0.000 0.438 215 T N 0.704 114.944 114.554 -0.524 0.000 2.936 215 T HA 0.345 4.695 4.350 -0.001 0.000 0.282 215 T C -1.938 172.583 174.700 -0.299 0.000 1.003 215 T CA -1.695 60.210 62.100 -0.324 0.000 1.005 215 T CB 1.282 69.996 68.868 -0.257 0.000 1.097 215 T HN 0.272 nan 8.240 nan 0.000 0.532 216 P HA 0.028 nan 4.420 nan 0.000 0.226 216 P C 0.964 178.155 177.300 -0.181 0.000 1.146 216 P CA 0.792 63.786 63.100 -0.177 0.000 0.773 216 P CB 0.046 31.669 31.700 -0.128 0.000 0.772 217 R N -2.088 118.290 120.500 -0.203 0.000 2.334 217 R HA 0.306 4.646 4.340 -0.001 0.000 0.216 217 R C 1.260 177.408 176.300 -0.254 0.000 0.905 217 R CA 0.610 56.598 56.100 -0.187 0.000 1.064 217 R CB -0.169 30.043 30.300 -0.146 0.000 1.046 217 R HN 0.107 nan 8.270 nan 0.000 0.508 218 G N 1.405 109.982 108.800 -0.371 0.000 2.143 218 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.249 218 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.249 218 G C 0.385 174.889 174.900 -0.661 0.000 0.981 218 G CA 0.613 45.411 45.100 -0.503 0.000 0.665 218 G HN 0.455 nan 8.290 nan 0.000 0.528 219 T N -2.013 112.181 114.554 -0.601 0.000 2.880 219 T HA 0.805 5.154 4.350 -0.001 0.000 0.279 219 T C -0.206 173.946 174.700 -0.914 0.000 0.990 219 T CA -0.774 61.003 62.100 -0.538 0.000 0.938 219 T CB 1.840 70.557 68.868 -0.251 0.000 1.206 219 T HN 0.475 nan 8.240 nan 0.000 0.573 220 F N 0.224 119.848 119.950 -0.544 0.000 2.565 220 F HA 0.536 5.062 4.527 -0.001 0.000 0.313 220 F C 0.802 176.394 175.800 -0.346 0.000 1.091 220 F CA -0.919 56.748 58.000 -0.555 0.000 0.915 220 F CB 2.423 40.884 39.000 -0.898 0.000 1.208 220 F HN 0.928 nan 8.300 nan 0.000 0.453 221 T N 0.028 114.613 114.554 0.053 0.000 2.902 221 T HA 0.937 5.286 4.350 -0.001 0.000 0.280 221 T C -0.442 174.443 174.700 0.308 0.000 0.992 221 T CA -0.507 61.721 62.100 0.213 0.000 1.015 221 T CB 1.892 70.862 68.868 0.170 0.000 1.044 221 T HN 1.061 nan 8.240 nan 0.000 0.520 222 A N 0.395 123.442 122.820 0.379 0.000 2.586 222 A HA 0.705 5.024 4.320 -0.001 0.000 0.291 222 A C -0.792 177.003 177.584 0.351 0.000 1.062 222 A CA -0.476 51.766 52.037 0.343 0.000 0.666 222 A CB 1.065 20.285 19.000 0.367 0.000 1.281 222 A HN 1.999 nan 8.150 nan 0.000 0.421 223 V N -1.653 118.429 119.914 0.279 0.000 2.876 223 V HA 0.912 5.031 4.120 -0.001 0.000 0.312 223 V C -0.720 175.533 176.094 0.264 0.000 1.085 223 V CA -0.480 61.995 62.300 0.292 0.000 0.945 223 V CB 1.616 33.567 31.823 0.214 0.000 1.017 223 V HN 1.200 nan 8.190 nan 0.000 0.428 224 Q N 2.145 122.143 119.800 0.330 0.000 2.334 224 Q HA 0.530 4.869 4.340 -0.001 0.000 0.249 224 Q C 0.437 176.634 176.000 0.328 0.000 0.909 224 Q CA 0.425 56.407 55.803 0.300 0.000 0.823 224 Q CB 1.476 30.377 28.738 0.271 0.000 1.353 224 Q HN 2.007 nan 8.270 nan 0.000 0.433 225 G N 3.154 112.129 108.800 0.293 0.000 2.675 225 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.312 225 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.312 225 G C 0.237 175.332 174.900 0.326 0.000 1.186 225 G CA 0.641 45.922 45.100 0.302 0.000 0.965 225 G HN 0.580 nan 8.290 nan 0.000 0.548 226 Q N 1.941 121.968 119.800 0.379 0.000 2.172 226 Q HA 0.316 4.655 4.340 -0.001 0.000 0.217 226 Q C 0.374 176.540 176.000 0.277 0.000 0.832 226 Q CA 0.369 56.389 55.803 0.362 0.000 1.010 226 Q CB 0.494 29.478 28.738 0.411 0.000 1.133 226 Q HN 0.819 nan 8.270 nan 0.000 0.489 227 H N -0.171 118.965 119.070 0.109 0.000 2.895 227 H HA 0.405 4.961 4.556 -0.001 0.000 0.373 227 H C -0.814 174.454 175.328 -0.099 0.000 1.174 227 H CA -0.802 55.183 56.048 -0.105 0.000 1.144 227 H CB 2.275 31.827 29.762 -0.350 0.000 1.793 227 H HN 0.147 nan 8.280 nan 0.000 0.551 228 W N 2.027 123.150 121.300 -0.294 0.000 2.864 228 W HA 0.581 5.240 4.660 -0.001 0.000 0.343 228 W C -2.235 174.061 176.519 -0.373 0.000 1.109 228 W CA -0.953 56.262 57.345 -0.216 0.000 1.192 228 W CB 0.651 30.092 29.460 -0.032 0.000 1.426 228 W HN 0.495 nan 8.180 nan 0.000 0.529 229 Y N 0.472 120.937 120.300 0.274 0.000 2.609 229 Y HA 0.440 4.990 4.550 -0.001 0.000 0.342 229 Y C -0.564 175.507 175.900 0.286 0.000 1.058 229 Y CA -1.241 56.920 58.100 0.103 0.000 1.055 229 Y CB 2.492 40.888 38.460 -0.106 0.000 1.292 229 Y HN 0.511 nan 8.280 nan 0.000 0.476 230 E N 1.806 122.263 120.200 0.428 0.000 2.292 230 E HA 0.594 4.944 4.350 -0.001 0.000 0.272 230 E C -1.949 174.913 176.600 0.438 0.000 0.881 230 E CA -0.657 55.955 56.400 0.354 0.000 0.754 230 E CB 1.749 31.581 29.700 0.220 0.000 1.201 230 E HN 0.484 nan 8.360 nan 0.000 0.425 231 F N 1.215 121.331 119.950 0.276 0.000 2.664 231 F HA 0.672 5.198 4.527 -0.001 0.000 0.317 231 F C -1.122 174.821 175.800 0.239 0.000 1.108 231 F CA -0.997 57.158 58.000 0.258 0.000 0.957 231 F CB 1.079 40.286 39.000 0.346 0.000 1.365 231 F HN 0.329 nan 8.300 nan 0.000 0.475 232 D N 0.610 121.198 120.400 0.313 0.000 2.553 232 D HA 0.302 4.942 4.640 -0.001 0.000 0.249 232 D C 0.455 176.967 176.300 0.353 0.000 1.062 232 D CA -0.826 53.297 54.000 0.205 0.000 1.085 232 D CB 0.877 41.799 40.800 0.203 0.000 1.350 232 D HN 0.512 nan 8.370 nan 0.000 0.575 233 M N -0.349 119.357 119.600 0.176 0.000 2.619 233 M HA 0.062 4.541 4.480 -0.001 0.000 0.251 233 M C 1.003 177.617 176.300 0.524 0.000 1.106 233 M CA 0.585 55.957 55.300 0.121 0.000 1.086 233 M CB -0.510 31.806 32.600 -0.474 0.000 1.465 233 M HN 0.415 nan 8.290 nan 0.000 0.506 234 M N -0.688 119.191 119.600 0.464 0.000 2.618 234 M HA 0.176 4.656 4.480 -0.001 0.000 0.240 234 M C 1.172 177.714 176.300 0.404 0.000 1.123 234 M CA 0.413 55.940 55.300 0.378 0.000 1.060 234 M CB -0.968 31.702 32.600 0.117 0.000 1.535 234 M HN 0.473 nan 8.290 nan 0.000 0.507 235 G N 1.214 110.268 108.800 0.423 0.000 2.136 235 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.242 235 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.242 235 G C 0.109 175.072 174.900 0.105 0.000 0.989 235 G CA 0.231 45.492 45.100 0.269 0.000 0.682 235 G HN 0.524 nan 8.290 nan 0.000 0.522 236 Q N 0.290 120.084 119.800 -0.011 0.000 2.288 236 Q HA 0.502 4.842 4.340 -0.001 0.000 0.258 236 Q C 0.197 176.208 176.000 0.019 0.000 0.957 236 Q CA -0.545 55.077 55.803 -0.301 0.000 0.919 236 Q CB 1.062 29.423 28.738 -0.629 0.000 1.185 236 Q HN 0.202 nan 8.270 nan 0.000 0.408 237 V N 7.311 127.241 119.914 0.027 0.000 2.372 237 V HA 0.023 4.143 4.120 -0.001 0.000 0.261 237 V C 0.971 177.139 176.094 0.123 0.000 1.055 237 V CA 0.189 62.593 62.300 0.172 0.000 0.930 237 V CB 0.578 32.499 31.823 0.163 0.000 1.031 237 V HN 0.893 nan 8.190 nan 0.000 0.479 238 L N 3.308 124.623 121.223 0.154 0.000 2.298 238 L HA 0.311 4.650 4.340 -0.001 0.000 0.209 238 L C 0.761 177.651 176.870 0.033 0.000 1.084 238 L CA 0.816 55.699 54.840 0.072 0.000 0.816 238 L CB 0.189 42.289 42.059 0.069 0.000 0.967 238 L HN 0.604 nan 8.230 nan 0.000 0.460 239 E N -0.376 119.852 120.200 0.046 0.000 2.314 239 E HA 0.310 4.660 4.350 -0.001 0.000 0.272 239 E C -1.382 175.122 176.600 -0.160 0.000 0.884 239 E CA -0.536 55.766 56.400 -0.163 0.000 0.753 239 E CB 2.646 32.232 29.700 -0.189 0.000 1.213 239 E HN -0.167 nan 8.360 nan 0.000 0.432 240 D N 1.692 121.830 120.400 -0.437 0.000 2.479 240 D HA 0.178 4.817 4.640 -0.001 0.000 0.246 240 D C -1.456 174.420 176.300 -0.707 0.000 1.336 240 D CA -0.372 53.395 54.000 -0.389 0.000 0.967 240 D CB 0.571 41.401 40.800 0.051 0.000 1.275 240 D HN 0.417 nan 8.370 nan 0.000 0.577 241 H N 2.394 121.001 119.070 -0.771 0.000 2.505 241 H HA 0.317 4.873 4.556 -0.001 0.000 0.338 241 H C 0.109 175.055 175.328 -0.637 0.000 1.057 241 H CA -0.511 55.096 56.048 -0.735 0.000 1.202 241 H CB 1.774 30.814 29.762 -1.203 0.000 1.466 241 H HN 0.199 nan 8.280 nan 0.000 0.499 242 K N 2.608 122.763 120.400 -0.409 0.000 2.414 242 K HA 0.135 4.454 4.320 -0.001 0.000 0.272 242 K C 0.433 176.972 176.600 -0.102 0.000 0.993 242 K CA -0.292 55.703 56.287 -0.487 0.000 0.964 242 K CB 0.934 33.241 32.500 -0.321 0.000 0.925 242 K HN 0.318 nan 8.250 nan 0.000 0.487 243 L N 3.874 125.092 121.223 -0.009 0.000 2.483 243 L HA 0.077 4.416 4.340 -0.001 0.000 0.276 243 L C -1.831 175.117 176.870 0.130 0.000 1.213 243 L CA -1.791 53.139 54.840 0.149 0.000 0.843 243 L CB -0.127 42.036 42.059 0.174 0.000 1.107 243 L HN 0.408 nan 8.230 nan 0.000 0.487 244 P HA -0.009 nan 4.420 nan 0.000 0.268 244 P C 0.091 177.485 177.300 0.156 0.000 1.208 244 P CA -0.275 62.934 63.100 0.182 0.000 0.777 244 P CB 0.380 32.237 31.700 0.261 0.000 0.875 245 R N 1.272 121.806 120.500 0.057 0.000 2.237 245 R HA -0.048 4.291 4.340 -0.001 0.000 0.219 245 R C 1.772 177.994 176.300 -0.129 0.000 1.080 245 R CA 1.713 57.798 56.100 -0.024 0.000 0.995 245 R CB -1.337 28.941 30.300 -0.036 0.000 0.875 245 R HN 0.540 nan 8.270 nan 0.000 0.462 246 G N 0.102 108.765 108.800 -0.228 0.000 2.598 246 G HA2 0.013 3.972 3.960 -0.001 0.000 0.215 246 G HA3 0.013 3.972 3.960 -0.001 0.000 0.215 246 G C -0.109 174.253 174.900 -0.897 0.000 1.131 246 G CA 0.060 44.771 45.100 -0.649 0.000 0.785 246 G HN 0.209 nan 8.290 nan 0.000 0.539 247 F N -0.668 119.231 119.950 -0.085 0.000 2.579 247 F HA 0.785 5.311 4.527 -0.001 0.000 0.324 247 F C 0.291 176.043 175.800 -0.081 0.000 1.058 247 F CA -0.997 56.947 58.000 -0.093 0.000 0.944 247 F CB 2.176 41.148 39.000 -0.048 0.000 1.245 247 F HN 0.094 nan 8.300 nan 0.000 0.477 248 A N -0.050 122.844 122.820 0.123 0.000 2.583 248 A HA 0.692 5.011 4.320 -0.001 0.000 0.289 248 A C -1.498 176.196 177.584 0.183 0.000 1.151 248 A CA -0.858 51.243 52.037 0.106 0.000 0.695 248 A CB 0.800 19.728 19.000 -0.119 0.000 1.290 248 A HN 0.780 nan 8.150 nan 0.000 0.419 249 D N -0.748 119.825 120.400 0.288 0.000 2.927 249 D HA -0.096 4.543 4.640 -0.001 0.000 0.236 249 D C 0.131 176.533 176.300 0.171 0.000 1.163 249 D CA 1.455 55.616 54.000 0.269 0.000 0.801 249 D CB -1.286 39.667 40.800 0.256 0.000 0.975 249 D HN 1.228 nan 8.370 nan 0.000 0.413 250 A N 1.347 124.279 122.820 0.186 0.000 2.302 250 A HA 0.610 4.929 4.320 -0.001 0.000 0.295 250 A C 0.965 178.633 177.584 0.141 0.000 1.235 250 A CA 0.465 52.586 52.037 0.139 0.000 0.876 250 A CB 0.659 19.751 19.000 0.154 0.000 1.133 250 A HN 0.394 nan 8.150 nan 0.000 0.533 251 T N -0.777 113.835 114.554 0.096 0.000 2.865 251 T HA 0.649 4.998 4.350 -0.001 0.000 0.294 251 T C 0.370 175.120 174.700 0.084 0.000 1.119 251 T CA 0.082 62.212 62.100 0.050 0.000 1.007 251 T CB 0.910 69.775 68.868 -0.006 0.000 1.225 251 T HN 0.947 nan 8.240 nan 0.000 0.515 252 H N -1.356 117.671 119.070 -0.070 0.000 4.829 252 H HA -0.126 4.429 4.556 -0.001 0.000 0.080 252 H C 0.010 175.466 175.328 0.214 0.000 0.582 252 H CA 2.259 58.314 56.048 0.012 0.000 1.075 252 H CB -1.021 28.759 29.762 0.029 0.000 0.466 252 H HN 0.900 nan 8.280 nan 0.000 0.746 253 E N 0.152 120.501 120.200 0.248 0.000 2.352 253 E HA 0.598 4.947 4.350 -0.001 0.000 0.280 253 E C -1.370 175.296 176.600 0.111 0.000 0.930 253 E CA -0.088 56.445 56.400 0.222 0.000 0.765 253 E CB 1.796 31.620 29.700 0.207 0.000 1.219 253 E HN 0.342 nan 8.360 nan 0.000 0.434 254 S N 3.198 118.951 115.700 0.090 0.000 2.575 254 S HA 0.780 5.250 4.470 -0.001 0.000 0.278 254 S C -1.360 173.214 174.600 -0.043 0.000 1.139 254 S CA -0.828 57.368 58.200 -0.007 0.000 0.954 254 S CB 1.150 64.372 63.200 0.037 0.000 1.054 254 S HN 0.514 nan 8.310 nan 0.000 0.483 255 I N 1.567 122.064 120.570 -0.122 0.000 2.548 255 I HA 0.481 4.650 4.170 -0.001 0.000 0.287 255 I C -0.567 175.437 176.117 -0.188 0.000 1.103 255 I CA -0.495 60.714 61.300 -0.153 0.000 1.049 255 I CB 2.001 39.895 38.000 -0.177 0.000 1.232 255 I HN 0.970 nan 8.210 nan 0.000 0.429 256 E N 4.755 124.850 120.200 -0.175 0.000 2.338 256 E HA 0.402 4.752 4.350 -0.001 0.000 0.272 256 E C -0.345 176.139 176.600 -0.193 0.000 1.029 256 E CA -0.252 56.040 56.400 -0.180 0.000 0.872 256 E CB 0.750 30.366 29.700 -0.139 0.000 1.015 256 E HN 0.708 nan 8.360 nan 0.000 0.417 257 T N 0.942 115.354 114.554 -0.235 0.000 2.897 257 T HA 0.332 4.681 4.350 -0.001 0.000 0.278 257 T C -1.834 172.760 174.700 -0.176 0.000 0.981 257 T CA -1.539 60.394 62.100 -0.279 0.000 0.973 257 T CB 1.087 69.608 68.868 -0.579 0.000 1.092 257 T HN 0.289 nan 8.240 nan 0.000 0.543 258 P HA 0.056 nan 4.420 nan 0.000 0.225 258 P C 0.655 177.912 177.300 -0.072 0.000 1.148 258 P CA 0.566 63.631 63.100 -0.058 0.000 0.779 258 P CB -0.049 31.661 31.700 0.017 0.000 0.780 259 N N -0.847 117.782 118.700 -0.119 0.000 2.314 259 N HA 0.126 4.866 4.740 -0.001 0.000 0.200 259 N C 1.228 176.681 175.510 -0.095 0.000 1.135 259 N CA 0.797 53.789 53.050 -0.097 0.000 0.835 259 N CB -0.274 38.143 38.487 -0.116 0.000 0.989 259 N HN 0.106 nan 8.380 nan 0.000 0.478 260 G N 0.797 109.538 108.800 -0.099 0.000 2.155 260 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.257 260 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.257 260 G C 0.365 175.213 174.900 -0.086 0.000 0.983 260 G CA 1.018 46.073 45.100 -0.075 0.000 0.676 260 G HN 0.537 nan 8.290 nan 0.000 0.528 261 T N -2.910 111.559 114.554 -0.142 0.000 2.949 261 T HA 0.785 5.134 4.350 -0.001 0.000 0.287 261 T C -0.351 174.212 174.700 -0.228 0.000 1.034 261 T CA -0.463 61.536 62.100 -0.169 0.000 1.018 261 T CB 3.012 71.772 68.868 -0.180 0.000 1.135 261 T HN 0.852 nan 8.240 nan 0.000 0.532 262 V N 1.572 121.305 119.914 -0.302 0.000 2.588 262 V HA 0.451 4.571 4.120 -0.001 0.000 0.304 262 V C -0.460 175.399 176.094 -0.392 0.000 1.042 262 V CA -0.952 61.113 62.300 -0.392 0.000 0.877 262 V CB 1.600 33.040 31.823 -0.638 0.000 0.996 262 V HN 0.824 nan 8.190 nan 0.000 0.425 263 L N 5.776 126.816 121.223 -0.306 0.000 2.289 263 L HA 0.629 4.968 4.340 -0.001 0.000 0.285 263 L C -0.579 176.145 176.870 -0.244 0.000 1.049 263 L CA -0.145 54.549 54.840 -0.244 0.000 0.804 263 L CB 1.174 43.113 42.059 -0.200 0.000 1.195 263 L HN 0.426 nan 8.230 nan 0.000 0.428 264 L N 3.350 124.433 121.223 -0.234 0.000 2.309 264 L HA 0.676 5.016 4.340 -0.001 0.000 0.261 264 L C -0.344 176.452 176.870 -0.123 0.000 1.021 264 L CA -0.975 53.749 54.840 -0.194 0.000 0.823 264 L CB 2.008 43.903 42.059 -0.274 0.000 1.366 264 L HN 0.441 nan 8.230 nan 0.000 0.423 265 R N 1.752 122.211 120.500 -0.068 0.000 2.360 265 R HA 0.692 5.032 4.340 -0.001 0.000 0.318 265 R C -1.254 175.033 176.300 -0.021 0.000 0.950 265 R CA -0.353 55.717 56.100 -0.050 0.000 0.837 265 R CB 1.362 31.639 30.300 -0.039 0.000 1.165 265 R HN 0.554 nan 8.270 nan 0.000 0.458 266 V N 0.311 120.221 119.914 -0.007 0.000 3.156 266 V HA 0.949 5.068 4.120 -0.001 0.000 0.310 266 V C -0.069 176.073 176.094 0.080 0.000 1.234 266 V CA -0.930 61.393 62.300 0.039 0.000 1.065 266 V CB 1.883 33.717 31.823 0.018 0.000 1.088 266 V HN 0.641 nan 8.190 nan 0.000 0.451 267 G N -0.036 108.818 108.800 0.089 0.000 2.454 267 G HA2 0.607 4.566 3.960 -0.001 0.000 0.329 267 G HA3 0.607 4.566 3.960 -0.001 0.000 0.329 267 G C -1.244 173.663 174.900 0.012 0.000 1.177 267 G CA -0.945 44.182 45.100 0.045 0.000 0.951 267 G HN 0.903 nan 8.290 nan 0.000 0.485 268 K N 0.680 120.934 120.400 -0.243 0.000 2.276 268 K HA 0.412 4.732 4.320 -0.001 0.000 0.285 268 K C 0.631 177.099 176.600 -0.220 0.000 1.062 268 K CA -0.316 55.774 56.287 -0.328 0.000 0.918 268 K CB 0.467 32.685 32.500 -0.471 0.000 1.055 268 K HN 0.522 nan 8.250 nan 0.000 0.477 269 S N 3.422 118.954 115.700 -0.280 0.000 2.584 269 S HA 0.209 4.678 4.470 -0.001 0.000 0.273 269 S C -0.262 174.224 174.600 -0.189 0.000 1.311 269 S CA -0.438 57.601 58.200 -0.268 0.000 1.034 269 S CB 0.280 63.257 63.200 -0.373 0.000 0.939 269 S HN 0.755 nan 8.310 nan 0.000 0.513 270 N N -1.048 117.583 118.700 -0.116 0.000 2.721 270 N HA -0.242 4.497 4.740 -0.001 0.000 0.249 270 N C -0.956 174.615 175.510 0.101 0.000 1.072 270 N CA 0.725 53.759 53.050 -0.027 0.000 0.710 270 N CB -1.843 36.564 38.487 -0.133 0.000 0.993 270 N HN 0.738 nan 8.380 nan 0.000 0.547 271 Y N 1.498 121.768 120.300 -0.050 0.000 2.496 271 Y HA 0.153 4.702 4.550 -0.001 0.000 0.334 271 Y C 0.832 176.693 175.900 -0.066 0.000 1.080 271 Y CA -0.546 57.521 58.100 -0.054 0.000 1.355 271 Y CB 0.493 38.911 38.460 -0.069 0.000 1.193 271 Y HN 0.107 nan 8.280 nan 0.000 0.523 272 R N 7.177 127.432 120.500 -0.409 0.000 2.196 272 R HA 0.308 4.648 4.340 -0.001 0.000 0.340 272 R C -0.356 175.628 176.300 -0.527 0.000 1.043 272 R CA -0.490 55.301 56.100 -0.515 0.000 0.883 272 R CB 0.340 30.384 30.300 -0.427 0.000 1.078 272 R HN 0.831 nan 8.270 nan 0.000 0.462 273 R N 2.207 122.538 120.500 -0.282 0.000 2.707 273 R HA 0.006 4.345 4.340 -0.001 0.000 0.270 273 R C 0.621 176.835 176.300 -0.142 0.000 1.083 273 R CA -0.588 55.450 56.100 -0.104 0.000 1.182 273 R CB 0.482 30.761 30.300 -0.035 0.000 1.084 273 R HN 0.638 nan 8.270 nan 0.000 0.528 274 D N 1.159 121.516 120.400 -0.071 0.000 2.182 274 D HA -0.169 4.470 4.640 -0.001 0.000 0.201 274 D C 0.994 177.260 176.300 -0.057 0.000 0.986 274 D CA 1.490 55.452 54.000 -0.065 0.000 0.847 274 D CB -0.201 40.580 40.800 -0.032 0.000 0.942 274 D HN 0.581 nan 8.370 nan 0.000 0.467 275 D N -1.017 119.359 120.400 -0.040 0.000 2.336 275 D HA 0.090 4.730 4.640 -0.001 0.000 0.229 275 D C 1.524 177.790 176.300 -0.056 0.000 1.061 275 D CA 0.779 54.763 54.000 -0.026 0.000 0.875 275 D CB -0.259 40.551 40.800 0.016 0.000 0.904 275 D HN 0.228 nan 8.370 nan 0.000 0.525 276 G N -0.642 108.087 108.800 -0.119 0.000 2.179 276 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.260 276 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.260 276 G C 0.223 174.973 174.900 -0.250 0.000 0.977 276 G CA 0.261 45.254 45.100 -0.178 0.000 0.641 276 G HN 0.407 nan 8.290 nan 0.000 0.533 277 V N 1.201 121.003 119.914 -0.188 0.000 2.686 277 V HA 0.465 4.584 4.120 -0.001 0.000 0.295 277 V C 0.616 176.530 176.094 -0.301 0.000 1.055 277 V CA -0.359 61.844 62.300 -0.162 0.000 1.050 277 V CB 1.098 32.883 31.823 -0.063 0.000 0.984 277 V HN 0.400 nan 8.190 nan 0.000 0.482 278 H N 2.422 121.446 119.070 -0.078 0.000 2.489 278 H HA 0.650 5.205 4.556 -0.001 0.000 0.322 278 H C -0.105 175.157 175.328 -0.109 0.000 1.091 278 H CA -0.370 55.632 56.048 -0.077 0.000 1.291 278 H CB 1.544 31.273 29.762 -0.056 0.000 1.436 278 H HN 0.604 nan 8.280 nan 0.000 0.480 279 V N 0.247 120.161 119.914 0.000 0.000 3.130 279 V HA 0.560 4.680 4.120 -0.001 0.000 0.310 279 V C -0.053 176.025 176.094 -0.027 0.000 1.158 279 V CA -1.017 61.233 62.300 -0.083 0.000 1.029 279 V CB 2.175 33.816 31.823 -0.304 0.000 1.057 279 V HN 0.685 nan 8.190 nan 0.000 0.436 280 T N 2.815 117.342 114.554 -0.045 0.000 2.728 280 T HA 0.505 4.854 4.350 -0.001 0.000 0.296 280 T C 0.490 175.163 174.700 -0.045 0.000 0.940 280 T CA 0.369 62.422 62.100 -0.077 0.000 1.013 280 T CB 0.527 69.317 68.868 -0.130 0.000 0.912 280 T HN 1.260 nan 8.240 nan 0.000 0.484 281 T N 1.443 115.943 114.554 -0.090 0.000 2.766 281 T HA 0.489 4.838 4.350 -0.001 0.000 0.295 281 T C 0.069 174.769 174.700 -0.001 0.000 1.024 281 T CA -0.853 61.203 62.100 -0.073 0.000 1.018 281 T CB 0.398 69.168 68.868 -0.164 0.000 1.002 281 T HN 0.319 nan 8.240 nan 0.000 0.532 282 I N 1.974 122.556 120.570 0.021 0.000 2.382 282 I HA 0.394 4.563 4.170 -0.001 0.000 0.286 282 I C 0.915 176.949 176.117 -0.139 0.000 1.002 282 I CA -0.629 60.650 61.300 -0.035 0.000 1.135 282 I CB 0.976 38.970 38.000 -0.009 0.000 1.288 282 I HN 0.896 nan 8.210 nan 0.000 0.448 283 R N 3.471 123.874 120.500 -0.163 0.000 3.416 283 R HA -0.199 4.141 4.340 -0.001 0.000 0.263 283 R C -0.545 175.580 176.300 -0.291 0.000 1.053 283 R CA 1.053 56.987 56.100 -0.277 0.000 0.705 283 R CB -1.310 28.684 30.300 -0.509 0.000 1.124 283 R HN 0.845 nan 8.270 nan 0.000 0.444 284 D N -2.228 118.105 120.400 -0.110 0.000 2.636 284 D HA 0.139 4.779 4.640 -0.001 0.000 0.270 284 D C -0.434 175.904 176.300 0.064 0.000 1.430 284 D CA -0.299 53.642 54.000 -0.098 0.000 0.796 284 D CB 0.181 40.951 40.800 -0.051 0.000 1.117 284 D HN 0.314 nan 8.370 nan 0.000 0.480 285 H N -0.103 118.966 119.070 -0.003 0.000 2.679 285 H HA 0.540 5.095 4.556 -0.001 0.000 0.360 285 H C -0.662 174.661 175.328 -0.009 0.000 1.105 285 H CA -0.636 55.450 56.048 0.063 0.000 1.196 285 H CB 1.673 31.520 29.762 0.142 0.000 1.636 285 H HN -0.062 nan 8.280 nan 0.000 0.531 286 I N 4.148 124.792 120.570 0.123 0.000 2.378 286 I HA 0.255 4.425 4.170 -0.001 0.000 0.291 286 I C -0.269 175.929 176.117 0.134 0.000 0.992 286 I CA -0.441 60.899 61.300 0.067 0.000 1.154 286 I CB 1.126 39.106 38.000 -0.032 0.000 1.315 286 I HN 0.413 nan 8.210 nan 0.000 0.448 287 L N 4.963 126.158 121.223 -0.047 0.000 2.325 287 L HA 0.472 4.811 4.340 -0.001 0.000 0.278 287 L C 0.216 177.074 176.870 -0.020 0.000 1.023 287 L CA -0.590 54.178 54.840 -0.121 0.000 0.811 287 L CB 2.008 43.860 42.059 -0.345 0.000 1.249 287 L HN 0.592 nan 8.230 nan 0.000 0.431 288 E N 2.628 122.851 120.200 0.038 0.000 2.113 288 E HA 0.491 4.840 4.350 -0.001 0.000 0.273 288 E C -1.238 175.283 176.600 -0.131 0.000 0.924 288 E CA -0.658 55.727 56.400 -0.026 0.000 0.764 288 E CB 1.656 31.415 29.700 0.098 0.000 1.104 288 E HN 0.405 nan 8.360 nan 0.000 0.406 289 V N 1.428 121.208 119.914 -0.223 0.000 2.815 289 V HA 0.577 4.696 4.120 -0.001 0.000 0.314 289 V C -0.365 175.629 176.094 -0.167 0.000 1.064 289 V CA -0.964 61.219 62.300 -0.196 0.000 0.952 289 V CB 1.730 33.406 31.823 -0.244 0.000 1.020 289 V HN 0.738 nan 8.190 nan 0.000 0.439 290 D N 2.127 122.480 120.400 -0.078 0.000 2.466 290 D HA 0.333 4.972 4.640 -0.001 0.000 0.262 290 D C 0.563 176.885 176.300 0.036 0.000 1.177 290 D CA -0.764 53.214 54.000 -0.036 0.000 1.035 290 D CB 0.721 41.506 40.800 -0.025 0.000 1.105 290 D HN 0.427 nan 8.370 nan 0.000 0.551 291 K N -0.411 120.029 120.400 0.066 0.000 2.555 291 K HA 0.045 4.364 4.320 -0.001 0.000 0.193 291 K C 1.107 177.746 176.600 0.065 0.000 1.032 291 K CA 0.246 56.613 56.287 0.134 0.000 1.004 291 K CB -0.157 32.424 32.500 0.136 0.000 0.804 291 K HN 0.299 nan 8.250 nan 0.000 0.496 292 S N -0.070 115.642 115.700 0.020 0.000 2.593 292 S HA 0.105 4.574 4.470 -0.001 0.000 0.217 292 S C 1.276 175.850 174.600 -0.043 0.000 0.966 292 S CA 0.536 58.758 58.200 0.035 0.000 0.914 292 S CB 0.343 63.562 63.200 0.033 0.000 0.776 292 S HN 0.554 nan 8.310 nan 0.000 0.523 293 G N 2.083 110.759 108.800 -0.207 0.000 2.162 293 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.260 293 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.260 293 G C 0.131 175.050 174.900 0.032 0.000 0.976 293 G CA -0.065 44.969 45.100 -0.109 0.000 0.655 293 G HN 0.451 nan 8.290 nan 0.000 0.533 294 R N -0.583 119.922 120.500 0.009 0.000 2.560 294 R HA 0.492 4.831 4.340 -0.001 0.000 0.270 294 R C 0.237 176.534 176.300 -0.006 0.000 1.074 294 R CA -0.547 55.561 56.100 0.014 0.000 1.140 294 R CB 1.226 31.530 30.300 0.007 0.000 1.073 294 R HN 0.064 nan 8.270 nan 0.000 0.527 295 V N 2.960 122.875 119.914 0.001 0.000 2.408 295 V HA 0.011 4.130 4.120 -0.001 0.000 0.267 295 V C 1.148 177.216 176.094 -0.044 0.000 1.047 295 V CA 0.013 62.297 62.300 -0.027 0.000 0.937 295 V CB 1.351 33.184 31.823 0.018 0.000 0.999 295 V HN 0.656 nan 8.190 nan 0.000 0.472 296 V N 2.911 122.783 119.914 -0.070 0.000 2.599 296 V HA 0.130 4.249 4.120 -0.001 0.000 0.245 296 V C 0.583 176.606 176.094 -0.117 0.000 1.046 296 V CA 1.327 63.581 62.300 -0.077 0.000 1.065 296 V CB 0.003 31.782 31.823 -0.074 0.000 0.703 296 V HN 0.943 nan 8.190 nan 0.000 0.464 297 D N -2.091 118.216 120.400 -0.154 0.000 2.599 297 D HA 0.489 5.129 4.640 -0.001 0.000 0.252 297 D C -1.702 174.422 176.300 -0.294 0.000 1.232 297 D CA -0.086 53.730 54.000 -0.306 0.000 0.819 297 D CB 2.827 43.306 40.800 -0.535 0.000 1.401 297 D HN -0.076 nan 8.370 nan 0.000 0.429 298 V N 1.232 120.912 119.914 -0.391 0.000 2.971 298 V HA 0.669 4.788 4.120 -0.001 0.000 0.309 298 V C -1.584 174.345 176.094 -0.275 0.000 1.130 298 V CA -0.642 61.552 62.300 -0.177 0.000 0.964 298 V CB 2.362 34.196 31.823 0.018 0.000 1.029 298 V HN 0.523 nan 8.190 nan 0.000 0.427 299 W N 4.235 125.515 121.300 -0.033 0.000 2.336 299 W HA 0.354 5.014 4.660 -0.001 0.000 0.315 299 W C -0.619 175.826 176.519 -0.124 0.000 1.016 299 W CA -0.534 56.780 57.345 -0.052 0.000 1.318 299 W CB 1.739 31.159 29.460 -0.066 0.000 1.247 299 W HN 0.681 nan 8.180 nan 0.000 0.414 300 D N 3.735 124.146 120.400 0.019 0.000 2.393 300 D HA 0.155 4.794 4.640 -0.001 0.000 0.232 300 D C 0.895 177.140 176.300 -0.092 0.000 1.192 300 D CA 0.051 53.885 54.000 -0.276 0.000 0.882 300 D CB 0.840 41.642 40.800 0.004 0.000 1.038 300 D HN 0.302 nan 8.370 nan 0.000 0.499 301 L N 2.691 123.857 121.223 -0.096 0.000 2.291 301 L HA -0.080 4.259 4.340 -0.001 0.000 0.214 301 L C 2.463 179.509 176.870 0.294 0.000 1.120 301 L CA 1.091 56.021 54.840 0.149 0.000 0.799 301 L CB -0.547 41.605 42.059 0.154 0.000 0.925 301 L HN 0.472 nan 8.230 nan 0.000 0.446 302 T N -2.889 111.809 114.554 0.239 0.000 2.929 302 T HA -0.140 4.209 4.350 -0.001 0.000 0.271 302 T C 1.651 176.362 174.700 0.018 0.000 1.085 302 T CA 0.843 62.991 62.100 0.080 0.000 1.125 302 T CB -0.068 68.847 68.868 0.078 0.000 0.874 302 T HN 0.193 nan 8.240 nan 0.000 0.494 303 K N 0.112 120.558 120.400 0.076 0.000 2.353 303 K HA 0.420 4.740 4.320 -0.001 0.000 0.195 303 K C 1.702 178.338 176.600 0.059 0.000 1.031 303 K CA 0.104 56.425 56.287 0.057 0.000 1.079 303 K CB 0.370 32.911 32.500 0.067 0.000 0.857 303 K HN 0.465 nan 8.250 nan 0.000 0.535 304 I N 0.068 120.692 120.570 0.090 0.000 3.194 304 I HA 0.022 4.191 4.170 -0.001 0.000 0.271 304 I C 1.157 177.348 176.117 0.124 0.000 1.150 304 I CA 0.270 61.632 61.300 0.103 0.000 1.440 304 I CB 0.218 38.292 38.000 0.124 0.000 1.276 304 I HN -0.102 nan 8.210 nan 0.000 0.457 305 L N -0.108 121.227 121.223 0.187 0.000 2.874 305 L HA 0.329 4.668 4.340 -0.001 0.000 0.229 305 L C -0.320 176.635 176.870 0.142 0.000 1.200 305 L CA -0.521 54.474 54.840 0.259 0.000 0.976 305 L CB 0.255 42.572 42.059 0.431 0.000 1.887 305 L HN -0.047 nan 8.230 nan 0.000 0.543 306 D N -0.497 119.993 120.400 0.150 0.000 2.454 306 D HA 0.272 4.911 4.640 -0.001 0.000 0.247 306 D C -2.146 173.987 176.300 -0.279 0.000 1.129 306 D CA -1.959 52.005 54.000 -0.061 0.000 0.877 306 D CB 1.578 42.386 40.800 0.013 0.000 1.082 306 D HN 0.038 nan 8.370 nan 0.000 0.537 307 P HA 0.027 nan 4.420 nan 0.000 0.242 307 P C 0.762 177.817 177.300 -0.408 0.000 1.197 307 P CA 0.448 62.886 63.100 -1.103 0.000 0.765 307 P CB 0.398 31.187 31.700 -1.518 0.000 0.936 308 K N -0.935 119.316 120.400 -0.248 0.000 2.354 308 K HA 0.089 4.408 4.320 -0.001 0.000 0.194 308 K C 0.884 177.419 176.600 -0.109 0.000 1.038 308 K CA -0.089 56.114 56.287 -0.139 0.000 1.052 308 K CB 0.273 32.703 32.500 -0.116 0.000 0.861 308 K HN 0.153 nan 8.250 nan 0.000 0.535 309 R N 3.255 123.671 120.500 -0.140 0.000 2.345 309 R HA -0.041 4.298 4.340 -0.001 0.000 0.331 309 R C -0.157 176.063 176.300 -0.134 0.000 1.067 309 R CA 0.303 56.280 56.100 -0.204 0.000 0.962 309 R CB 0.199 30.240 30.300 -0.432 0.000 0.987 309 R HN 0.010 nan 8.270 nan 0.000 0.451 310 D N 3.881 124.216 120.400 -0.108 0.000 2.424 310 D HA 0.044 4.683 4.640 -0.001 0.000 0.220 310 D C 1.084 177.341 176.300 -0.073 0.000 1.150 310 D CA 0.167 54.129 54.000 -0.063 0.000 0.831 310 D CB 0.541 41.317 40.800 -0.040 0.000 0.981 310 D HN 0.464 nan 8.370 nan 0.000 0.500 311 A N 0.814 123.565 122.820 -0.115 0.000 1.873 311 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 311 A C 1.964 179.528 177.584 -0.034 0.000 1.193 311 A CA 1.553 53.539 52.037 -0.084 0.000 0.629 311 A CB -0.636 18.282 19.000 -0.135 0.000 0.826 311 A HN 0.332 nan 8.150 nan 0.000 0.447 312 L N -0.774 120.431 121.223 -0.031 0.000 2.162 312 L HA 0.143 4.483 4.340 -0.001 0.000 0.205 312 L C 2.196 179.049 176.870 -0.029 0.000 1.086 312 L CA 1.176 56.026 54.840 0.017 0.000 0.778 312 L CB -0.562 41.533 42.059 0.060 0.000 0.928 312 L HN 0.381 nan 8.230 nan 0.000 0.446 313 L N -0.372 120.817 121.223 -0.056 0.000 2.042 313 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 313 L C 2.260 179.079 176.870 -0.086 0.000 1.076 313 L CA 1.470 56.243 54.840 -0.111 0.000 0.749 313 L CB -1.086 40.941 42.059 -0.053 0.000 0.893 313 L HN 0.479 nan 8.230 nan 0.000 0.432 314 G N -1.353 107.417 108.800 -0.049 0.000 2.744 314 G HA2 0.025 3.985 3.960 -0.001 0.000 0.211 314 G HA3 0.025 3.985 3.960 -0.001 0.000 0.211 314 G C 1.248 176.131 174.900 -0.028 0.000 1.143 314 G CA 0.555 45.633 45.100 -0.036 0.000 0.788 314 G HN 0.445 nan 8.290 nan 0.000 0.534 315 A N -0.116 122.689 122.820 -0.024 0.000 2.423 315 A HA 0.620 4.939 4.320 -0.001 0.000 0.246 315 A C 0.677 178.255 177.584 -0.009 0.000 1.278 315 A CA -0.305 51.727 52.037 -0.009 0.000 0.903 315 A CB 0.045 19.052 19.000 0.012 0.000 0.997 315 A HN 0.263 nan 8.150 nan 0.000 0.510 316 L N -0.285 120.924 121.223 -0.024 0.000 2.375 316 L HA 0.334 4.673 4.340 -0.001 0.000 0.268 316 L C -0.279 176.595 176.870 0.007 0.000 1.058 316 L CA -1.009 53.825 54.840 -0.010 0.000 0.803 316 L CB 0.930 42.953 42.059 -0.059 0.000 1.212 316 L HN 0.105 nan 8.230 nan 0.000 0.451 317 D N 0.732 121.157 120.400 0.042 0.000 2.371 317 D HA 0.171 4.811 4.640 -0.001 0.000 0.256 317 D C 0.695 177.029 176.300 0.056 0.000 1.193 317 D CA 0.072 54.097 54.000 0.041 0.000 0.881 317 D CB 1.933 42.780 40.800 0.077 0.000 1.143 317 D HN 0.593 nan 8.370 nan 0.000 0.473 318 A N 3.638 126.482 122.820 0.040 0.000 1.978 318 A HA -0.065 4.255 4.320 -0.001 0.000 0.220 318 A C 2.022 179.678 177.584 0.119 0.000 1.170 318 A CA 1.761 53.843 52.037 0.075 0.000 0.636 318 A CB -0.736 18.311 19.000 0.078 0.000 0.810 318 A HN 0.658 nan 8.150 nan 0.000 0.448 319 G N -0.954 107.904 108.800 0.097 0.000 2.443 319 G HA2 0.168 4.127 3.960 -0.001 0.000 0.219 319 G HA3 0.168 4.127 3.960 -0.001 0.000 0.219 319 G C 1.266 176.376 174.900 0.350 0.000 1.131 319 G CA 1.397 46.598 45.100 0.168 0.000 0.775 319 G HN 0.780 nan 8.290 nan 0.000 0.547 320 A N -0.437 122.580 122.820 0.328 0.000 3.819 320 A HA 0.671 4.990 4.320 -0.001 0.000 0.178 320 A C 1.097 178.807 177.584 0.210 0.000 1.817 320 A CA 0.979 53.212 52.037 0.327 0.000 1.119 320 A CB -0.445 18.753 19.000 0.330 0.000 1.166 320 A HN 1.093 nan 8.150 nan 0.000 0.392 328 A N -0.252 122.560 122.820 -0.013 0.000 2.328 328 A HA 0.804 5.123 4.320 -0.001 0.000 0.318 328 A C -0.438 177.129 177.584 -0.029 0.000 1.347 328 A CA -0.319 51.723 52.037 0.008 0.000 0.842 328 A CB 0.078 19.102 19.000 0.040 0.000 1.148 328 A HN 0.430 nan 8.150 nan 0.000 0.499 329 H N 1.651 120.734 119.070 0.021 0.000 2.502 329 H HA 0.452 5.007 4.556 -0.001 0.000 0.268 329 H C 0.575 175.880 175.328 -0.039 0.000 1.177 329 H CA 0.058 56.105 56.048 -0.003 0.000 0.961 329 H CB 0.371 30.139 29.762 0.010 0.000 1.737 329 H HN 0.741 nan 8.280 nan 0.000 0.569 330 A N -0.550 122.281 122.820 0.018 0.000 2.316 330 A HA 0.551 4.870 4.320 -0.001 0.000 0.284 330 A C 1.479 178.955 177.584 -0.179 0.000 1.115 330 A CA 0.368 52.297 52.037 -0.181 0.000 0.812 330 A CB 0.238 19.016 19.000 -0.368 0.000 1.064 330 A HN 0.558 nan 8.150 nan 0.000 0.489 331 G N 0.436 109.097 108.800 -0.232 0.000 2.336 331 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.233 331 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.233 331 G C 0.328 175.181 174.900 -0.079 0.000 1.053 331 G CA 0.485 45.501 45.100 -0.141 0.000 0.625 331 G HN 0.933 nan 8.290 nan 0.000 0.511 332 Q N 1.086 120.853 119.800 -0.055 0.000 2.304 332 Q HA 0.455 4.794 4.340 -0.001 0.000 0.260 332 Q C 0.357 176.339 176.000 -0.031 0.000 0.965 332 Q CA -0.127 55.652 55.803 -0.040 0.000 0.898 332 Q CB 1.004 29.717 28.738 -0.041 0.000 1.196 332 Q HN 0.578 nan 8.270 nan 0.000 0.402 333 Q N 1.077 120.858 119.800 -0.032 0.000 2.352 333 Q HA 0.299 4.639 4.340 -0.001 0.000 0.260 333 Q C -0.892 175.094 176.000 -0.024 0.000 0.976 333 Q CA -0.386 55.403 55.803 -0.024 0.000 0.881 333 Q CB 0.787 29.510 28.738 -0.025 0.000 1.235 333 Q HN 0.723 nan 8.270 nan 0.000 0.419 334 A N 4.261 127.069 122.820 -0.020 0.000 2.491 334 A HA 0.112 4.431 4.320 -0.001 0.000 0.261 334 A C -0.399 177.170 177.584 -0.025 0.000 1.101 334 A CA 0.050 52.075 52.037 -0.020 0.000 0.772 334 A CB 0.017 19.001 19.000 -0.027 0.000 1.043 334 A HN 0.698 nan 8.150 nan 0.000 0.501 335 K N 4.552 124.937 120.400 -0.025 0.000 2.292 335 K HA 0.458 4.778 4.320 -0.001 0.000 0.270 335 K C -0.681 175.906 176.600 -0.021 0.000 1.062 335 K CA -0.381 55.891 56.287 -0.026 0.000 0.916 335 K CB 0.203 32.684 32.500 -0.031 0.000 1.166 335 K HN 0.733 nan 8.250 nan 0.000 0.458 336 L N 3.387 124.598 121.223 -0.020 0.000 2.461 336 L HA 0.149 4.488 4.340 -0.001 0.000 0.272 336 L C 0.449 177.308 176.870 -0.019 0.000 1.197 336 L CA 0.089 54.919 54.840 -0.016 0.000 0.836 336 L CB 0.494 42.544 42.059 -0.016 0.000 1.105 336 L HN 0.609 nan 8.230 nan 0.000 0.477 337 E N 2.778 122.966 120.200 -0.020 0.000 2.238 337 E HA 0.278 4.628 4.350 -0.001 0.000 0.267 337 E C -1.749 174.830 176.600 -0.036 0.000 0.887 337 E CA -1.700 54.684 56.400 -0.027 0.000 0.769 337 E CB 1.883 31.567 29.700 -0.028 0.000 1.187 337 E HN 0.340 nan 8.360 nan 0.000 0.416 338 P HA -0.090 nan 4.420 nan 0.000 0.221 338 P C 0.288 177.545 177.300 -0.072 0.000 1.150 338 P CA 1.018 64.091 63.100 -0.046 0.000 0.800 338 P CB 0.341 32.019 31.700 -0.036 0.000 0.787 339 D N -1.072 119.284 120.400 -0.073 0.000 2.525 339 D HA 0.032 4.671 4.640 -0.001 0.000 0.229 339 D C -0.293 175.938 176.300 -0.114 0.000 1.202 339 D CA -0.356 53.585 54.000 -0.098 0.000 0.828 339 D CB -1.002 39.758 40.800 -0.067 0.000 1.008 339 D HN -0.134 nan 8.370 nan 0.000 0.493 340 T N 3.047 117.533 114.554 -0.113 0.000 2.817 340 T HA 0.207 4.556 4.350 -0.001 0.000 0.295 340 T C -2.259 172.329 174.700 -0.187 0.000 0.958 340 T CA -0.649 61.391 62.100 -0.099 0.000 1.157 340 T CB 0.922 69.759 68.868 -0.052 0.000 0.898 340 T HN 0.140 nan 8.240 nan 0.000 0.536 341 P HA 0.159 nan 4.420 nan 0.000 0.269 341 P C -0.146 177.064 177.300 -0.148 0.000 1.215 341 P CA -0.489 62.497 63.100 -0.190 0.000 0.780 341 P CB 0.308 31.970 31.700 -0.064 0.000 0.898 342 F N 1.092 121.062 119.950 0.034 0.000 2.553 342 F HA 0.453 4.980 4.527 -0.001 0.000 0.356 342 F C 1.640 177.470 175.800 0.050 0.000 1.142 342 F CA 1.640 59.668 58.000 0.047 0.000 1.322 342 F CB -0.331 38.696 39.000 0.045 0.000 1.126 342 F HN 0.574 nan 8.300 nan 0.000 0.599 343 G N 1.649 110.619 108.800 0.283 0.000 2.350 343 G HA2 0.034 3.994 3.960 -0.001 0.000 0.282 343 G HA3 0.034 3.994 3.960 -0.001 0.000 0.282 343 G C -1.623 173.392 174.900 0.192 0.000 1.314 343 G CA -1.060 44.165 45.100 0.208 0.000 0.915 343 G HN 0.501 nan 8.290 nan 0.000 0.499 344 D N 1.267 121.781 120.400 0.189 0.000 2.600 344 D HA 0.549 5.188 4.640 -0.001 0.000 0.226 344 D C 0.370 176.768 176.300 0.162 0.000 1.119 344 D CA 1.080 55.176 54.000 0.159 0.000 1.051 344 D CB -0.294 40.600 40.800 0.157 0.000 1.106 344 D HN 0.950 nan 8.370 nan 0.000 0.491 345 A N 2.702 125.617 122.820 0.159 0.000 2.486 345 A HA 0.465 4.784 4.320 -0.001 0.000 0.300 345 A C -0.442 177.231 177.584 0.148 0.000 1.048 345 A CA -0.728 51.394 52.037 0.141 0.000 0.696 345 A CB 1.027 20.095 19.000 0.113 0.000 1.278 345 A HN 0.372 nan 8.150 nan 0.000 0.405 346 L N 1.893 123.192 121.223 0.127 0.000 2.584 346 L HA 0.429 4.768 4.340 -0.001 0.000 0.272 346 L C 0.926 177.848 176.870 0.088 0.000 1.195 346 L CA 1.225 56.126 54.840 0.101 0.000 0.920 346 L CB 0.441 42.514 42.059 0.023 0.000 1.173 346 L HN 1.070 nan 8.230 nan 0.000 0.489 347 G N 2.468 111.342 108.800 0.125 0.000 2.328 347 G HA2 0.380 4.339 3.960 -0.001 0.000 0.295 347 G HA3 0.380 4.339 3.960 -0.001 0.000 0.295 347 G C -1.207 173.799 174.900 0.178 0.000 1.413 347 G CA -0.331 44.835 45.100 0.110 0.000 0.817 347 G HN 0.527 nan 8.290 nan 0.000 0.546 348 V N -1.248 118.737 119.914 0.119 0.000 2.863 348 V HA 0.946 5.065 4.120 -0.001 0.000 0.307 348 V C 0.995 177.137 176.094 0.081 0.000 1.061 348 V CA 0.422 62.785 62.300 0.106 0.000 1.024 348 V CB 0.794 32.627 31.823 0.016 0.000 1.049 348 V HN 2.908 nan 8.190 nan 0.000 0.471 349 G N 2.907 111.662 108.800 -0.075 0.000 2.712 349 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.686 349 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.686 349 G C -2.998 171.872 174.900 -0.049 0.000 1.321 349 G CA -0.519 44.499 45.100 -0.136 0.000 0.813 349 G HN 0.939 nan 8.290 nan 0.000 0.599 350 P HA 0.374 nan 4.420 nan 0.000 0.263 350 P C 1.148 178.462 177.300 0.022 0.000 1.195 350 P CA 1.987 65.045 63.100 -0.070 0.000 0.762 350 P CB 0.739 32.296 31.700 -0.238 0.000 0.799 351 G N 2.478 111.323 108.800 0.075 0.000 2.231 351 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.206 351 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.206 351 G C 0.205 175.324 174.900 0.365 0.000 0.996 351 G CA -0.470 44.712 45.100 0.138 0.000 0.645 351 G HN 0.551 nan 8.290 nan 0.000 0.498 352 R N -0.646 120.071 120.500 0.362 0.000 2.930 352 R HA 0.529 4.869 4.340 -0.001 0.000 0.257 352 R C -0.754 175.727 176.300 0.301 0.000 1.107 352 R CA -0.991 55.294 56.100 0.309 0.000 0.999 352 R CB 0.576 31.040 30.300 0.273 0.000 1.209 352 R HN 0.028 nan 8.270 nan 0.000 0.486 353 N N 2.353 121.192 118.700 0.231 0.000 3.245 353 N HA 0.002 4.741 4.740 -0.001 0.000 0.296 353 N C 0.420 176.079 175.510 0.247 0.000 1.254 353 N CA -0.303 52.844 53.050 0.162 0.000 1.190 353 N CB 0.156 38.763 38.487 0.199 0.000 1.460 353 N HN 0.612 nan 8.380 nan 0.000 0.538 354 W N 1.137 122.521 121.300 0.140 0.000 2.737 354 W HA 0.287 4.946 4.660 -0.001 0.000 0.262 354 W C 0.321 176.920 176.519 0.133 0.000 1.282 354 W CA 0.504 57.935 57.345 0.142 0.000 1.386 354 W CB -0.485 29.014 29.460 0.065 0.000 1.099 354 W HN 0.308 nan 8.180 nan 0.000 0.621 355 A N 0.212 122.459 122.820 -0.955 0.000 1.999 355 A HA 0.070 4.389 4.320 -0.001 0.000 0.200 355 A C 0.667 177.860 177.584 -0.652 0.000 1.363 355 A CA 0.574 52.020 52.037 -0.984 0.000 0.844 355 A CB -1.132 16.835 19.000 -1.722 0.000 0.954 355 A HN 0.440 nan 8.150 nan 0.000 0.481 356 H N -0.016 118.573 119.070 -0.802 0.000 2.394 356 H HA -0.122 4.433 4.556 -0.001 0.000 0.322 356 H C -0.757 174.189 175.328 -0.635 0.000 1.012 356 H CA 0.104 55.703 56.048 -0.749 0.000 1.084 356 H CB -1.424 27.699 29.762 -1.064 0.000 1.597 356 H HN 0.172 nan 8.280 nan 0.000 0.375 357 V N 2.680 122.290 119.914 -0.508 0.000 2.529 357 V HA -0.040 4.079 4.120 -0.001 0.000 0.292 357 V C 1.238 177.070 176.094 -0.437 0.000 1.028 357 V CA 0.962 63.031 62.300 -0.385 0.000 1.074 357 V CB 0.937 32.577 31.823 -0.306 0.000 0.958 357 V HN 0.878 nan 8.190 nan 0.000 0.481 358 N N 1.535 120.035 118.700 -0.333 0.000 2.143 358 N HA 0.109 4.848 4.740 -0.001 0.000 0.222 358 N C -0.017 175.512 175.510 0.031 0.000 1.264 358 N CA 0.226 53.102 53.050 -0.289 0.000 0.897 358 N CB 0.856 39.129 38.487 -0.358 0.000 1.092 358 N HN 0.643 nan 8.380 nan 0.000 0.516 359 S N -0.383 115.328 115.700 0.018 0.000 2.570 359 S HA 0.760 5.229 4.470 -0.001 0.000 0.270 359 S C -1.331 173.344 174.600 0.126 0.000 1.149 359 S CA -0.931 57.373 58.200 0.174 0.000 0.837 359 S CB 1.341 64.647 63.200 0.178 0.000 1.124 359 S HN 0.094 nan 8.310 nan 0.000 0.465 360 I N 0.962 121.652 120.570 0.200 0.000 2.686 360 I HA 0.793 4.962 4.170 -0.001 0.000 0.295 360 I C -0.430 175.754 176.117 0.111 0.000 1.114 360 I CA -0.991 60.350 61.300 0.068 0.000 1.038 360 I CB 2.244 40.218 38.000 -0.043 0.000 1.238 360 I HN 1.004 nan 8.210 nan 0.000 0.420 361 A N 4.064 126.918 122.820 0.056 0.000 2.422 361 A HA 0.671 4.990 4.320 -0.001 0.000 0.302 361 A C -1.936 175.656 177.584 0.014 0.000 1.041 361 A CA -0.438 51.621 52.037 0.037 0.000 0.708 361 A CB 1.321 20.411 19.000 0.150 0.000 1.257 361 A HN 0.622 nan 8.150 nan 0.000 0.414 362 Y N 1.823 122.053 120.300 -0.117 0.000 2.335 362 Y HA 0.486 5.035 4.550 -0.001 0.000 0.339 362 Y C -0.437 175.423 175.900 -0.067 0.000 0.987 362 Y CA -0.756 57.276 58.100 -0.113 0.000 1.140 362 Y CB 1.284 39.675 38.460 -0.115 0.000 1.173 362 Y HN 0.636 nan 8.280 nan 0.000 0.486 363 D N 5.159 125.191 120.400 -0.613 0.000 2.456 363 D HA 0.277 4.916 4.640 -0.001 0.000 0.219 363 D C 0.656 176.489 176.300 -0.779 0.000 1.126 363 D CA 0.231 53.944 54.000 -0.478 0.000 0.890 363 D CB 1.125 41.773 40.800 -0.254 0.000 1.025 363 D HN 0.795 nan 8.370 nan 0.000 0.511 364 A N 4.779 127.235 122.820 -0.607 0.000 2.125 364 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 364 A C 2.016 179.492 177.584 -0.180 0.000 1.156 364 A CA 0.906 52.722 52.037 -0.369 0.000 0.671 364 A CB -0.115 18.883 19.000 -0.003 0.000 0.794 364 A HN 0.419 nan 8.150 nan 0.000 0.459 365 K N 0.328 120.634 120.400 -0.157 0.000 2.097 365 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 365 K C 0.384 176.943 176.600 -0.069 0.000 1.050 365 K CA 1.568 57.808 56.287 -0.078 0.000 0.938 365 K CB -0.119 32.350 32.500 -0.051 0.000 0.718 365 K HN 0.771 nan 8.250 nan 0.000 0.442 366 D N -1.053 119.283 120.400 -0.106 0.000 2.563 366 D HA -0.001 4.638 4.640 -0.001 0.000 0.237 366 D C -0.471 175.786 176.300 -0.072 0.000 1.282 366 D CA -0.330 53.631 54.000 -0.065 0.000 0.816 366 D CB -0.178 40.599 40.800 -0.039 0.000 1.066 366 D HN -0.067 nan 8.370 nan 0.000 0.501 367 D N 0.554 120.871 120.400 -0.138 0.000 2.697 367 D HA -0.190 4.449 4.640 -0.001 0.000 0.238 367 D C -0.741 175.559 176.300 0.000 0.000 1.152 367 D CA 1.204 55.184 54.000 -0.033 0.000 0.666 367 D CB -1.079 39.793 40.800 0.120 0.000 1.037 367 D HN 0.418 nan 8.370 nan 0.000 0.423 368 S N -0.742 114.843 115.700 -0.192 0.000 2.709 368 S HA 0.856 5.326 4.470 -0.001 0.000 0.302 368 S C 0.157 174.637 174.600 -0.200 0.000 1.127 368 S CA -0.812 57.316 58.200 -0.120 0.000 0.905 368 S CB 1.982 65.095 63.200 -0.146 0.000 1.151 368 S HN 0.623 nan 8.310 nan 0.000 0.510 369 I N -1.466 118.951 120.570 -0.255 0.000 2.608 369 I HA 0.666 4.835 4.170 -0.001 0.000 0.295 369 I C -1.339 174.586 176.117 -0.320 0.000 1.049 369 I CA -1.302 59.811 61.300 -0.311 0.000 1.063 369 I CB 1.506 39.171 38.000 -0.557 0.000 1.248 369 I HN 0.590 nan 8.210 nan 0.000 0.424 370 I N 6.096 126.535 120.570 -0.220 0.000 2.354 370 I HA 0.459 4.628 4.170 -0.001 0.000 0.292 370 I C -0.572 175.469 176.117 -0.127 0.000 0.989 370 I CA -0.533 60.649 61.300 -0.197 0.000 1.188 370 I CB 1.732 39.708 38.000 -0.039 0.000 1.342 370 I HN 0.433 nan 8.210 nan 0.000 0.457 371 L N 4.784 125.912 121.223 -0.158 0.000 2.342 371 L HA 0.474 4.813 4.340 -0.001 0.000 0.271 371 L C 0.058 176.890 176.870 -0.063 0.000 1.008 371 L CA -0.640 54.132 54.840 -0.113 0.000 0.818 371 L CB 2.000 43.959 42.059 -0.167 0.000 1.296 371 L HN 0.477 nan 8.230 nan 0.000 0.427 372 S N 1.171 116.840 115.700 -0.052 0.000 2.420 372 S HA 0.268 4.737 4.470 -0.001 0.000 0.313 372 S C -0.292 174.235 174.600 -0.121 0.000 1.079 372 S CA -0.429 57.734 58.200 -0.062 0.000 1.104 372 S CB 0.876 64.033 63.200 -0.071 0.000 0.969 372 S HN 0.563 nan 8.310 nan 0.000 0.471 373 S N 4.688 120.330 115.700 -0.096 0.000 2.410 373 S HA 0.305 4.774 4.470 -0.001 0.000 0.304 373 S C 1.285 175.825 174.600 -0.100 0.000 1.095 373 S CA -0.718 57.399 58.200 -0.138 0.000 1.089 373 S CB 0.539 63.684 63.200 -0.093 0.000 0.968 373 S HN 0.888 nan 8.310 nan 0.000 0.480 374 R N 3.339 123.732 120.500 -0.177 0.000 2.105 374 R HA -0.106 4.234 4.340 -0.001 0.000 0.239 374 R C 0.854 177.224 176.300 0.118 0.000 1.135 374 R CA 1.850 57.885 56.100 -0.109 0.000 0.967 374 R CB -0.227 29.912 30.300 -0.267 0.000 0.861 374 R HN 0.843 nan 8.270 nan 0.000 0.442 375 H N -1.820 117.215 119.070 -0.058 0.000 2.551 375 H HA 0.156 4.711 4.556 -0.001 0.000 0.271 375 H C 1.046 176.381 175.328 0.011 0.000 0.984 375 H CA -0.304 55.731 56.048 -0.021 0.000 1.164 375 H CB 0.842 30.590 29.762 -0.024 0.000 1.437 375 H HN 0.195 nan 8.280 nan 0.000 0.550 376 Q N -0.601 119.285 119.800 0.142 0.000 2.330 376 Q HA 0.260 4.599 4.340 -0.001 0.000 0.254 376 Q C 1.014 177.176 176.000 0.270 0.000 0.777 376 Q CA 0.730 56.639 55.803 0.176 0.000 0.972 376 Q CB 2.533 31.410 28.738 0.232 0.000 1.236 376 Q HN 0.484 nan 8.270 nan 0.000 0.508 377 G N 0.446 109.345 108.800 0.165 0.000 2.270 377 G HA2 0.017 3.977 3.960 -0.001 0.000 0.268 377 G HA3 0.017 3.977 3.960 -0.001 0.000 0.268 377 G C -1.568 173.386 174.900 0.090 0.000 1.312 377 G CA -0.404 44.774 45.100 0.130 0.000 1.050 377 G HN -0.024 nan 8.290 nan 0.000 0.474 378 V N 0.665 120.635 119.914 0.094 0.000 2.495 378 V HA 0.757 4.876 4.120 -0.001 0.000 0.298 378 V C 0.405 176.554 176.094 0.093 0.000 1.031 378 V CA -0.054 62.304 62.300 0.096 0.000 0.871 378 V CB 1.104 33.019 31.823 0.154 0.000 0.988 378 V HN 1.763 nan 8.190 nan 0.000 0.432 379 V N 1.751 121.619 119.914 -0.076 0.000 2.841 379 V HA 0.700 4.819 4.120 -0.001 0.000 0.310 379 V C -0.743 174.967 176.094 -0.641 0.000 1.090 379 V CA -1.038 61.088 62.300 -0.289 0.000 0.930 379 V CB 1.850 33.569 31.823 -0.174 0.000 1.014 379 V HN 0.862 nan 8.190 nan 0.000 0.425 380 K N 3.876 123.595 120.400 -1.135 0.000 2.235 380 K HA 0.763 5.082 4.320 -0.001 0.000 0.266 380 K C -1.344 174.901 176.600 -0.592 0.000 0.980 380 K CA -0.716 54.944 56.287 -1.044 0.000 0.849 380 K CB 1.460 32.967 32.500 -1.655 0.000 1.098 380 K HN 0.853 nan 8.250 nan 0.000 0.445 381 I N 3.001 123.335 120.570 -0.393 0.000 2.509 381 I HA 0.339 4.508 4.170 -0.001 0.000 0.293 381 I C 0.651 176.705 176.117 -0.105 0.000 1.020 381 I CA -1.095 60.083 61.300 -0.204 0.000 1.088 381 I CB 2.072 39.985 38.000 -0.144 0.000 1.267 381 I HN 0.754 nan 8.210 nan 0.000 0.430 382 G N 2.584 111.391 108.800 0.012 0.000 2.562 382 G HA2 0.218 4.177 3.960 -0.001 0.000 0.275 382 G HA3 0.218 4.177 3.960 -0.001 0.000 0.275 382 G C 0.681 175.745 174.900 0.273 0.000 1.196 382 G CA -0.316 44.832 45.100 0.079 0.000 0.908 382 G HN 0.676 nan 8.290 nan 0.000 0.524 383 R N 0.218 120.860 120.500 0.237 0.000 2.117 383 R HA -0.160 4.179 4.340 -0.001 0.000 0.243 383 R C 1.957 178.315 176.300 0.097 0.000 1.143 383 R CA 2.237 58.479 56.100 0.237 0.000 0.968 383 R CB -0.495 29.892 30.300 0.144 0.000 0.863 383 R HN 0.660 nan 8.270 nan 0.000 0.444 384 D N 0.242 120.685 120.400 0.072 0.000 2.392 384 D HA -0.108 4.531 4.640 -0.001 0.000 0.228 384 D C -0.113 176.205 176.300 0.029 0.000 1.003 384 D CA 0.357 54.371 54.000 0.024 0.000 0.917 384 D CB 0.020 40.833 40.800 0.021 0.000 0.890 384 D HN 0.175 nan 8.370 nan 0.000 0.532 385 K N -1.252 119.204 120.400 0.094 0.000 3.341 385 K HA -0.161 4.158 4.320 -0.001 0.000 0.305 385 K C -0.426 176.231 176.600 0.095 0.000 1.270 385 K CA 0.663 57.024 56.287 0.123 0.000 0.897 385 K CB -2.081 30.425 32.500 0.010 0.000 1.264 385 K HN 0.432 nan 8.250 nan 0.000 0.468 386 Q N 0.412 120.251 119.800 0.065 0.000 2.230 386 Q HA 0.382 4.721 4.340 -0.001 0.000 0.253 386 Q C 0.224 176.225 176.000 0.001 0.000 0.919 386 Q CA -0.655 55.166 55.803 0.031 0.000 0.908 386 Q CB 1.787 30.535 28.738 0.017 0.000 1.245 386 Q HN -0.020 nan 8.270 nan 0.000 0.437 387 V N 4.108 124.012 119.914 -0.017 0.000 2.485 387 V HA -0.050 4.069 4.120 -0.001 0.000 0.287 387 V C 1.252 177.290 176.094 -0.092 0.000 1.022 387 V CA 0.325 62.579 62.300 -0.077 0.000 1.067 387 V CB 0.352 32.137 31.823 -0.064 0.000 0.967 387 V HN 0.590 nan 8.190 nan 0.000 0.479 388 K N 4.780 125.073 120.400 -0.179 0.000 2.141 388 K HA 0.166 4.486 4.320 -0.001 0.000 0.202 388 K C 0.277 176.872 176.600 -0.009 0.000 1.045 388 K CA 0.920 57.132 56.287 -0.125 0.000 0.971 388 K CB 0.370 32.753 32.500 -0.195 0.000 0.795 388 K HN 0.864 nan 8.250 nan 0.000 0.459 389 W N -0.488 120.769 121.300 -0.070 0.000 3.074 389 W HA 0.577 5.236 4.660 -0.001 0.000 0.332 389 W C -1.337 175.097 176.519 -0.142 0.000 1.253 389 W CA -0.994 56.291 57.345 -0.100 0.000 1.180 389 W CB 0.528 29.943 29.460 -0.075 0.000 1.445 389 W HN -0.313 nan 8.180 nan 0.000 0.573 390 I N 2.422 123.140 120.570 0.247 0.000 2.545 390 I HA 0.350 4.519 4.170 -0.001 0.000 0.292 390 I C -1.145 175.053 176.117 0.135 0.000 1.040 390 I CA -1.076 60.258 61.300 0.057 0.000 1.068 390 I CB 2.256 39.996 38.000 -0.433 0.000 1.251 390 I HN 0.221 nan 8.210 nan 0.000 0.424 391 L N 6.506 127.832 121.223 0.172 0.000 2.301 391 L HA 0.872 5.211 4.340 -0.001 0.000 0.278 391 L C -0.473 176.433 176.870 0.059 0.000 1.022 391 L CA 0.081 54.986 54.840 0.108 0.000 0.854 391 L CB 0.606 42.687 42.059 0.036 0.000 1.226 391 L HN 0.776 nan 8.230 nan 0.000 0.429 392 A N 5.500 128.272 122.820 -0.079 0.000 2.597 392 A HA 0.782 5.101 4.320 -0.001 0.000 0.292 392 A C -3.034 174.139 177.584 -0.685 0.000 1.057 392 A CA -1.009 50.899 52.037 -0.214 0.000 0.674 392 A CB 0.976 20.072 19.000 0.160 0.000 1.278 392 A HN 0.399 nan 8.150 nan 0.000 0.416 393 P HA 0.062 nan 4.420 nan 0.000 0.266 393 P C 0.999 178.278 177.300 -0.035 0.000 1.195 393 P CA 0.784 63.588 63.100 -0.494 0.000 0.768 393 P CB 0.843 32.491 31.700 -0.086 0.000 0.838 394 S N 1.753 117.453 115.700 0.000 0.000 2.453 394 S HA -0.097 4.372 4.470 -0.001 0.000 0.231 394 S C 0.919 175.683 174.600 0.274 0.000 1.005 394 S CA 0.264 58.574 58.200 0.182 0.000 0.949 394 S CB -0.419 62.834 63.200 0.088 0.000 0.774 394 S HN 0.468 nan 8.310 nan 0.000 0.510 395 K N 1.252 121.735 120.400 0.139 0.000 2.524 395 K HA 0.249 4.568 4.320 -0.001 0.000 0.279 395 K C 1.336 177.913 176.600 -0.039 0.000 0.993 395 K CA 1.030 57.353 56.287 0.061 0.000 1.030 395 K CB -0.352 32.170 32.500 0.036 0.000 0.891 395 K HN 0.444 nan 8.250 nan 0.000 0.488 396 G N 3.484 112.247 108.800 -0.061 0.000 2.253 396 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.251 396 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.251 396 G C -0.430 174.349 174.900 -0.201 0.000 0.998 396 G CA 0.253 45.245 45.100 -0.179 0.000 0.621 396 G HN 0.705 nan 8.290 nan 0.000 0.524 397 W N 2.339 123.643 121.300 0.006 0.000 2.304 397 W HA 0.634 5.293 4.660 -0.001 0.000 0.313 397 W C 0.612 177.135 176.519 0.007 0.000 1.323 397 W CA -0.686 56.664 57.345 0.008 0.000 1.223 397 W CB 0.673 30.135 29.460 0.003 0.000 1.237 397 W HN 0.008 nan 8.180 nan 0.000 0.535 398 E N 1.540 121.885 120.200 0.241 0.000 2.239 398 E HA 0.283 4.633 4.350 -0.001 0.000 0.261 398 E C -0.417 176.268 176.600 0.142 0.000 1.016 398 E CA -0.933 55.553 56.400 0.143 0.000 0.882 398 E CB 0.806 30.556 29.700 0.085 0.000 1.190 398 E HN -0.011 nan 8.360 nan 0.000 0.415 399 K N 1.765 122.219 120.400 0.090 0.000 2.270 399 K HA 0.211 4.530 4.320 -0.001 0.000 0.276 399 K C -1.454 175.184 176.600 0.063 0.000 1.023 399 K CA -0.940 55.388 56.287 0.068 0.000 0.955 399 K CB 0.333 32.861 32.500 0.047 0.000 0.975 399 K HN 0.509 nan 8.250 nan 0.000 0.471 400 P HA 0.112 nan 4.420 nan 0.000 0.245 400 P C 0.900 178.227 177.300 0.045 0.000 1.203 400 P CA 0.543 63.670 63.100 0.045 0.000 0.792 400 P CB 0.186 31.906 31.700 0.034 0.000 0.997 401 L N -0.165 121.104 121.223 0.077 0.000 2.141 401 L HA -0.071 4.268 4.340 -0.001 0.000 0.209 401 L C 2.614 179.468 176.870 -0.025 0.000 1.094 401 L CA 1.135 56.003 54.840 0.046 0.000 0.763 401 L CB -1.009 41.154 42.059 0.174 0.000 0.908 401 L HN -0.055 nan 8.230 nan 0.000 0.437 402 A N 0.532 123.388 122.820 0.060 0.000 1.948 402 A HA -0.251 4.068 4.320 -0.001 0.000 0.220 402 A C 2.470 180.039 177.584 -0.026 0.000 1.177 402 A CA 2.148 54.206 52.037 0.035 0.000 0.636 402 A CB -0.674 18.385 19.000 0.099 0.000 0.815 402 A HN 0.543 nan 8.150 nan 0.000 0.449 403 S N -1.135 114.560 115.700 -0.009 0.000 2.555 403 S HA -0.000 4.469 4.470 -0.001 0.000 0.230 403 S C 1.391 175.978 174.600 -0.022 0.000 0.978 403 S CA 0.923 59.118 58.200 -0.009 0.000 0.934 403 S CB -0.019 63.184 63.200 0.006 0.000 0.766 403 S HN 0.470 nan 8.310 nan 0.000 0.533 404 K N 0.894 121.262 120.400 -0.053 0.000 2.379 404 K HA 0.351 4.671 4.320 -0.001 0.000 0.194 404 K C 0.334 176.902 176.600 -0.054 0.000 1.031 404 K CA -0.138 56.125 56.287 -0.040 0.000 1.037 404 K CB -0.318 32.146 32.500 -0.061 0.000 0.824 404 K HN 0.431 nan 8.250 nan 0.000 0.516 405 L N 2.448 123.589 121.223 -0.138 0.000 2.559 405 L HA 0.004 4.343 4.340 -0.001 0.000 0.274 405 L C 0.461 177.305 176.870 -0.043 0.000 1.205 405 L CA -0.072 54.678 54.840 -0.150 0.000 0.907 405 L CB -0.004 41.938 42.059 -0.195 0.000 1.153 405 L HN -0.066 nan 8.230 nan 0.000 0.490 406 L N 4.750 125.966 121.223 -0.011 0.000 2.426 406 L HA 0.145 4.485 4.340 -0.001 0.000 0.271 406 L C 0.368 177.246 176.870 0.014 0.000 1.169 406 L CA -0.032 54.792 54.840 -0.026 0.000 0.836 406 L CB 0.172 42.167 42.059 -0.107 0.000 1.112 406 L HN 0.531 nan 8.230 nan 0.000 0.465 407 K N 3.850 124.233 120.400 -0.029 0.000 2.253 407 K HA 0.333 4.652 4.320 -0.001 0.000 0.277 407 K C -2.377 174.146 176.600 -0.129 0.000 1.053 407 K CA -1.789 54.473 56.287 -0.041 0.000 0.892 407 K CB 1.052 33.526 32.500 -0.042 0.000 1.102 407 K HN 0.219 nan 8.250 nan 0.000 0.469 408 P HA -0.031 nan 4.420 nan 0.000 0.267 408 P C -0.802 176.263 177.300 -0.392 0.000 1.205 408 P CA -0.362 62.365 63.100 -0.621 0.000 0.765 408 P CB 0.723 31.706 31.700 -1.195 0.000 0.828 409 V N -0.011 119.727 119.914 -0.294 0.000 3.007 409 V HA 0.663 4.783 4.120 -0.001 0.000 0.311 409 V C -0.455 175.590 176.094 -0.082 0.000 1.120 409 V CA -1.252 60.958 62.300 -0.151 0.000 0.980 409 V CB 2.116 33.888 31.823 -0.085 0.000 1.033 409 V HN 0.457 nan 8.190 nan 0.000 0.429 410 D N 2.672 123.045 120.400 -0.046 0.000 2.447 410 D HA 0.547 5.186 4.640 -0.001 0.000 0.265 410 D C 1.271 177.577 176.300 0.010 0.000 1.250 410 D CA 0.120 54.119 54.000 -0.002 0.000 1.046 410 D CB 0.978 41.775 40.800 -0.005 0.000 1.095 410 D HN 0.873 nan 8.370 nan 0.000 0.555 411 A N -0.403 122.428 122.820 0.019 0.000 2.070 411 A HA -0.179 4.140 4.320 -0.001 0.000 0.220 411 A C 1.570 179.160 177.584 0.010 0.000 1.159 411 A CA 1.062 53.110 52.037 0.019 0.000 0.656 411 A CB -0.725 18.287 19.000 0.020 0.000 0.800 411 A HN 0.554 nan 8.150 nan 0.000 0.453 412 N N -0.984 117.718 118.700 0.003 0.000 2.353 412 N HA 0.124 4.864 4.740 -0.001 0.000 0.185 412 N C 1.112 176.619 175.510 -0.006 0.000 1.098 412 N CA 1.006 54.056 53.050 -0.001 0.000 0.872 412 N CB 0.373 38.859 38.487 -0.003 0.000 0.970 412 N HN 0.635 nan 8.380 nan 0.000 0.467 413 G N 1.090 109.885 108.800 -0.009 0.000 2.132 413 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.234 413 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.234 413 G C -0.170 174.715 174.900 -0.025 0.000 0.989 413 G CA -0.195 44.895 45.100 -0.017 0.000 0.676 413 G HN 0.279 nan 8.290 nan 0.000 0.522 414 K N 1.003 121.387 120.400 -0.026 0.000 2.172 414 K HA 0.456 4.776 4.320 -0.001 0.000 0.276 414 K C -2.352 174.220 176.600 -0.047 0.000 1.013 414 K CA -1.997 54.272 56.287 -0.030 0.000 0.913 414 K CB 1.245 33.732 32.500 -0.022 0.000 1.055 414 K HN -0.025 nan 8.250 nan 0.000 0.461 415 P HA -0.080 nan 4.420 nan 0.000 0.264 415 P C -0.555 176.698 177.300 -0.078 0.000 1.179 415 P CA 0.616 63.675 63.100 -0.069 0.000 0.763 415 P CB 0.386 32.058 31.700 -0.046 0.000 0.806 416 I N 1.672 122.167 120.570 -0.125 0.000 2.412 416 I HA 0.194 4.364 4.170 -0.001 0.000 0.296 416 I C 0.429 176.498 176.117 -0.081 0.000 0.987 416 I CA -0.426 60.803 61.300 -0.119 0.000 1.180 416 I CB 1.584 39.455 38.000 -0.215 0.000 1.340 416 I HN 0.136 nan 8.210 nan 0.000 0.455 417 T N 4.954 119.489 114.554 -0.032 0.000 2.728 417 T HA 0.372 4.721 4.350 -0.001 0.000 0.296 417 T C -0.532 174.189 174.700 0.034 0.000 0.940 417 T CA -0.272 61.829 62.100 0.002 0.000 1.013 417 T CB 0.098 68.970 68.868 0.006 0.000 0.912 417 T HN 0.533 nan 8.240 nan 0.000 0.484 418 c N 4.385 123.029 118.600 0.073 0.000 2.712 418 c HA 0.625 5.194 4.570 -0.001 0.000 0.308 418 c C 0.570 174.739 174.090 0.132 0.000 1.201 418 c CA -1.606 54.808 56.329 0.143 0.000 1.554 418 c CB 1.195 43.875 42.510 0.283 0.000 2.117 418 c HN 0.993 nan 8.230 nan 0.000 0.480 419 N N 0.927 119.700 118.700 0.122 0.000 2.327 419 N HA 0.102 4.841 4.740 -0.001 0.000 0.257 419 N C 0.821 176.403 175.510 0.121 0.000 1.281 419 N CA -0.232 52.875 53.050 0.096 0.000 0.942 419 N CB 0.197 38.723 38.487 0.064 0.000 1.199 419 N HN 0.846 nan 8.380 nan 0.000 0.532 420 E N -1.025 119.231 120.200 0.092 0.000 2.265 420 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 420 E C 0.195 176.860 176.600 0.108 0.000 0.996 420 E CA 0.998 57.451 56.400 0.089 0.000 0.832 420 E CB -0.366 29.376 29.700 0.070 0.000 0.756 420 E HN 0.472 nan 8.360 nan 0.000 0.491 421 N N 0.516 119.297 118.700 0.135 0.000 2.461 421 N HA 0.038 4.778 4.740 -0.001 0.000 0.188 421 N C 1.026 176.749 175.510 0.354 0.000 1.134 421 N CA 1.020 54.190 53.050 0.200 0.000 0.878 421 N CB 0.853 39.440 38.487 0.165 0.000 0.972 421 N HN 0.476 nan 8.380 nan 0.000 0.456 422 G N 0.256 109.264 108.800 0.347 0.000 2.157 422 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.248 422 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.248 422 G C -0.217 175.091 174.900 0.679 0.000 0.979 422 G CA -0.033 45.451 45.100 0.640 0.000 0.650 422 G HN 0.329 nan 8.290 nan 0.000 0.529 423 L N 2.212 123.597 121.223 0.271 0.000 2.315 423 L HA 0.655 4.994 4.340 -0.001 0.000 0.283 423 L C 0.667 177.587 176.870 0.084 0.000 1.089 423 L CA -0.934 53.855 54.840 -0.085 0.000 0.833 423 L CB 0.087 41.919 42.059 -0.379 0.000 1.170 423 L HN 0.259 nan 8.230 nan 0.000 0.442 424 c N 3.765 122.450 118.600 0.142 0.000 2.364 424 c HA 0.471 5.040 4.570 -0.001 0.000 0.356 424 c C 0.382 174.511 174.090 0.064 0.000 1.201 424 c CA -0.872 55.533 56.329 0.127 0.000 2.227 424 c CB 0.795 43.410 42.510 0.175 0.000 2.387 424 c HN 0.748 nan 8.230 nan 0.000 0.546 425 E N 1.730 121.956 120.200 0.044 0.000 2.249 425 E HA 0.191 4.541 4.350 -0.001 0.000 0.280 425 E C -0.376 176.237 176.600 0.022 0.000 1.016 425 E CA -0.185 56.228 56.400 0.023 0.000 0.830 425 E CB 0.478 30.186 29.700 0.014 0.000 1.081 425 E HN 0.628 nan 8.360 nan 0.000 0.395 426 N N 1.273 119.982 118.700 0.015 0.000 2.727 426 N HA -0.199 4.540 4.740 -0.001 0.000 0.249 426 N C -1.172 174.348 175.510 0.017 0.000 1.048 426 N CA 1.160 54.215 53.050 0.009 0.000 0.714 426 N CB -1.140 37.349 38.487 0.003 0.000 0.959 426 N HN 0.357 nan 8.380 nan 0.000 0.544 427 S N -1.361 114.359 115.700 0.033 0.000 2.537 427 S HA 0.342 4.811 4.470 -0.001 0.000 0.271 427 S C -0.075 174.566 174.600 0.068 0.000 1.148 427 S CA -0.673 57.560 58.200 0.055 0.000 0.868 427 S CB 1.266 64.513 63.200 0.079 0.000 1.115 427 S HN 0.017 nan 8.310 nan 0.000 0.461 428 D N 1.362 121.796 120.400 0.057 0.000 2.317 428 D HA 0.088 4.727 4.640 -0.001 0.000 0.211 428 D C 0.412 176.750 176.300 0.063 0.000 0.966 428 D CA 0.463 54.480 54.000 0.029 0.000 0.876 428 D CB -0.088 40.696 40.800 -0.027 0.000 0.927 428 D HN 0.493 nan 8.370 nan 0.000 0.519 429 F N 1.654 121.591 119.950 -0.022 0.000 2.608 429 F HA 0.082 4.608 4.527 -0.001 0.000 0.380 429 F C 0.445 176.253 175.800 0.013 0.000 1.083 429 F CA 0.366 58.349 58.000 -0.029 0.000 1.266 429 F CB 0.508 39.468 39.000 -0.068 0.000 1.076 429 F HN -0.275 nan 8.300 nan 0.000 0.574 430 D N 4.569 124.789 120.400 -0.300 0.000 2.753 430 D HA 0.292 4.931 4.640 -0.001 0.000 0.224 430 D C -0.937 175.240 176.300 -0.205 0.000 1.213 430 D CA -0.433 53.587 54.000 0.033 0.000 0.833 430 D CB 1.127 42.062 40.800 0.226 0.000 1.607 430 D HN 0.200 nan 8.370 nan 0.000 0.463 431 F N 0.176 120.283 119.950 0.261 0.000 2.373 431 F HA 0.343 4.869 4.527 -0.001 0.000 0.302 431 F C 1.582 177.356 175.800 -0.045 0.000 1.247 431 F CA -0.174 57.859 58.000 0.056 0.000 1.169 431 F CB 0.597 39.575 39.000 -0.037 0.000 1.309 431 F HN 0.159 nan 8.300 nan 0.000 0.537 432 T N -1.902 112.647 114.554 -0.009 0.000 2.929 432 T HA 0.627 4.976 4.350 -0.001 0.000 0.284 432 T C -1.402 173.092 174.700 -0.343 0.000 1.014 432 T CA -0.558 61.538 62.100 -0.007 0.000 1.051 432 T CB 0.910 69.844 68.868 0.110 0.000 1.028 432 T HN 0.356 nan 8.240 nan 0.000 0.485 433 Y N 0.668 121.037 120.300 0.116 0.000 2.354 433 Y HA 0.413 4.962 4.550 -0.001 0.000 0.330 433 Y C 0.963 176.931 175.900 0.114 0.000 1.011 433 Y CA -0.467 57.688 58.100 0.093 0.000 1.099 433 Y CB 1.901 40.377 38.460 0.027 0.000 1.179 433 Y HN 1.139 nan 8.280 nan 0.000 0.442 434 T N -0.295 114.392 114.554 0.222 0.000 3.946 434 T HA -0.261 4.088 4.350 -0.001 0.000 0.356 434 T C -0.132 174.694 174.700 0.209 0.000 0.758 434 T CA 0.894 63.108 62.100 0.190 0.000 1.911 434 T CB -1.527 67.468 68.868 0.213 0.000 1.835 434 T HN 0.728 nan 8.240 nan 0.000 0.807 435 Q N 0.643 120.538 119.800 0.158 0.000 2.396 435 Q HA 0.544 4.884 4.340 -0.001 0.000 0.221 435 Q C -0.343 175.709 176.000 0.087 0.000 1.025 435 Q CA 0.143 56.081 55.803 0.226 0.000 0.946 435 Q CB 0.569 29.403 28.738 0.160 0.000 1.224 435 Q HN 0.829 nan 8.270 nan 0.000 0.539 436 H N -1.063 118.056 119.070 0.081 0.000 2.907 436 H HA 0.291 4.847 4.556 -0.001 0.000 0.361 436 H C -0.686 174.553 175.328 -0.148 0.000 1.194 436 H CA 0.348 56.376 56.048 -0.032 0.000 1.152 436 H CB 1.521 31.218 29.762 -0.107 0.000 1.867 436 H HN 0.881 nan 8.280 nan 0.000 0.561 437 T N -0.996 113.432 114.554 -0.210 0.000 3.219 437 T HA -0.212 4.137 4.350 -0.001 0.000 0.433 437 T C 0.071 174.377 174.700 -0.656 0.000 0.771 437 T CA 0.278 61.896 62.100 -0.805 0.000 2.178 437 T CB -1.902 66.143 68.868 -1.371 0.000 1.666 437 T HN 0.876 nan 8.240 nan 0.000 0.607 438 A N 3.419 126.094 122.820 -0.241 0.000 2.805 438 A HA 0.557 4.876 4.320 -0.001 0.000 0.301 438 A C 0.415 178.142 177.584 0.238 0.000 1.557 438 A CA -0.727 51.320 52.037 0.017 0.000 1.254 438 A CB -0.109 18.948 19.000 0.095 0.000 1.114 438 A HN 0.666 nan 8.150 nan 0.000 0.553 439 W N 0.927 122.293 121.300 0.110 0.000 2.671 439 W HA 0.584 5.243 4.660 -0.001 0.000 0.360 439 W C -0.227 176.346 176.519 0.090 0.000 1.128 439 W CA -1.611 55.786 57.345 0.086 0.000 1.184 439 W CB 0.789 30.297 29.460 0.080 0.000 1.415 439 W HN 0.329 nan 8.180 nan 0.000 0.604 440 I N 2.583 123.334 120.570 0.301 0.000 2.304 440 I HA 0.094 4.263 4.170 -0.001 0.000 0.291 440 I C 0.924 177.134 176.117 0.155 0.000 1.018 440 I CA -0.402 61.004 61.300 0.177 0.000 1.260 440 I CB 0.575 38.635 38.000 0.100 0.000 1.390 440 I HN 0.249 nan 8.210 nan 0.000 0.475 441 S N 3.607 119.390 115.700 0.138 0.000 2.608 441 S HA 0.050 4.519 4.470 -0.001 0.000 0.261 441 S C 1.389 176.039 174.600 0.082 0.000 1.314 441 S CA -0.117 58.161 58.200 0.130 0.000 0.992 441 S CB 1.254 64.486 63.200 0.053 0.000 0.935 441 S HN 0.752 nan 8.310 nan 0.000 0.564 442 S N 0.851 116.625 115.700 0.123 0.000 2.465 442 S HA -0.110 4.360 4.470 -0.001 0.000 0.241 442 S C 1.184 175.797 174.600 0.021 0.000 1.000 442 S CA 0.891 59.138 58.200 0.078 0.000 0.964 442 S CB -0.602 62.669 63.200 0.118 0.000 0.763 442 S HN 0.807 nan 8.310 nan 0.000 0.512 443 K N 0.625 120.997 120.400 -0.047 0.000 2.400 443 K HA 0.300 4.619 4.320 -0.001 0.000 0.194 443 K C 1.415 177.981 176.600 -0.057 0.000 1.033 443 K CA 0.393 56.617 56.287 -0.104 0.000 1.021 443 K CB -0.164 32.180 32.500 -0.260 0.000 0.808 443 K HN 0.507 nan 8.250 nan 0.000 0.505 444 G N 1.996 110.783 108.800 -0.022 0.000 2.176 444 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.253 444 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.253 444 G C 0.391 175.301 174.900 0.017 0.000 0.979 444 G CA 0.493 45.595 45.100 0.003 0.000 0.641 444 G HN 0.418 nan 8.290 nan 0.000 0.530 445 T N -1.566 112.989 114.554 0.002 0.000 2.788 445 T HA 0.670 5.019 4.350 -0.001 0.000 0.280 445 T C 0.152 174.906 174.700 0.090 0.000 0.984 445 T CA -0.260 61.859 62.100 0.032 0.000 0.972 445 T CB 2.289 71.156 68.868 -0.002 0.000 1.039 445 T HN 1.042 nan 8.240 nan 0.000 0.530 446 L N 2.316 123.621 121.223 0.137 0.000 2.276 446 L HA 0.501 4.840 4.340 -0.001 0.000 0.286 446 L C 0.150 177.157 176.870 0.230 0.000 1.024 446 L CA -0.181 54.778 54.840 0.198 0.000 0.826 446 L CB 0.850 43.031 42.059 0.202 0.000 1.211 446 L HN 1.045 nan 8.230 nan 0.000 0.422 447 T N 3.386 118.062 114.554 0.203 0.000 2.829 447 T HA 0.780 5.129 4.350 -0.001 0.000 0.282 447 T C -0.105 174.677 174.700 0.137 0.000 0.990 447 T CA -0.557 61.646 62.100 0.171 0.000 1.028 447 T CB 1.197 70.152 68.868 0.146 0.000 0.951 447 T HN 0.456 nan 8.240 nan 0.000 0.460 448 I N 1.955 122.608 120.570 0.137 0.000 2.722 448 I HA 0.381 4.551 4.170 -0.001 0.000 0.295 448 I C -1.134 175.052 176.117 0.115 0.000 1.161 448 I CA -1.162 60.206 61.300 0.114 0.000 1.032 448 I CB 2.625 40.748 38.000 0.206 0.000 1.244 448 I HN 0.686 nan 8.210 nan 0.000 0.421 449 F N 5.018 124.943 119.950 -0.042 0.000 2.390 449 F HA 0.245 4.772 4.527 -0.001 0.000 0.361 449 F C 0.311 176.166 175.800 0.092 0.000 1.124 449 F CA -0.228 57.770 58.000 -0.004 0.000 1.149 449 F CB 0.496 39.416 39.000 -0.134 0.000 1.160 449 F HN 0.390 nan 8.300 nan 0.000 0.501 450 D N 5.122 125.495 120.400 -0.045 0.000 2.500 450 D HA 0.120 4.759 4.640 -0.001 0.000 0.219 450 D C 0.688 177.050 176.300 0.103 0.000 1.137 450 D CA -0.106 53.956 54.000 0.103 0.000 0.946 450 D CB 0.119 40.978 40.800 0.098 0.000 1.022 450 D HN 0.571 nan 8.370 nan 0.000 0.518 451 N N 2.085 120.985 118.700 0.334 0.000 2.061 451 N HA -0.051 4.689 4.740 -0.001 0.000 0.193 451 N C 1.557 177.236 175.510 0.283 0.000 1.030 451 N CA 1.656 54.921 53.050 0.358 0.000 0.856 451 N CB -0.122 38.562 38.487 0.327 0.000 1.023 451 N HN 0.582 nan 8.380 nan 0.000 0.424 452 G N -0.213 108.733 108.800 0.243 0.000 2.131 452 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.223 452 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.223 452 G C -0.540 174.439 174.900 0.133 0.000 0.990 452 G CA 0.101 45.265 45.100 0.106 0.000 0.671 452 G HN 0.488 nan 8.290 nan 0.000 0.521 453 D N 0.023 120.587 120.400 0.273 0.000 2.345 453 D HA 0.505 5.144 4.640 -0.001 0.000 0.247 453 D C 1.430 177.792 176.300 0.104 0.000 1.108 453 D CA 1.406 55.538 54.000 0.220 0.000 0.894 453 D CB 0.464 41.431 40.800 0.279 0.000 1.203 453 D HN 1.389 nan 8.370 nan 0.000 0.430 454 G N 3.088 111.902 108.800 0.023 0.000 2.249 454 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.273 454 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.273 454 G C 0.465 175.265 174.900 -0.167 0.000 1.036 454 G CA 0.424 45.513 45.100 -0.019 0.000 0.824 454 G HN 0.702 nan 8.290 nan 0.000 0.504 455 R N -0.198 120.074 120.500 -0.380 0.000 2.570 455 R HA 0.307 4.646 4.340 -0.001 0.000 0.277 455 R C 1.185 176.996 176.300 -0.814 0.000 1.039 455 R CA 0.330 55.838 56.100 -0.986 0.000 1.065 455 R CB -0.156 29.618 30.300 -0.877 0.000 0.964 455 R HN 0.677 nan 8.270 nan 0.000 0.428 456 H N 3.916 122.443 119.070 -0.906 0.000 2.741 456 H HA -0.187 4.369 4.556 -0.001 0.000 0.305 456 H C 0.061 175.353 175.328 -0.060 0.000 1.169 456 H CA 0.562 56.469 56.048 -0.233 0.000 1.144 456 H CB -1.409 28.288 29.762 -0.107 0.000 1.397 456 H HN 0.675 nan 8.280 nan 0.000 0.409 457 L N -1.555 119.697 121.223 0.048 0.000 3.678 457 L HA -0.307 4.032 4.340 -0.001 0.000 0.425 457 L C 0.467 177.359 176.870 0.037 0.000 1.240 457 L CA 1.583 56.475 54.840 0.087 0.000 0.876 457 L CB -1.705 40.429 42.059 0.126 0.000 1.766 457 L HN 0.754 nan 8.230 nan 0.000 0.917 458 E N -2.245 117.955 120.200 -0.001 0.000 2.407 458 E HA 0.580 4.929 4.350 -0.001 0.000 0.279 458 E C -1.130 175.453 176.600 -0.029 0.000 1.012 458 E CA -1.224 55.173 56.400 -0.006 0.000 0.800 458 E CB 1.075 30.779 29.700 0.008 0.000 1.276 458 E HN 0.015 nan 8.360 nan 0.000 0.452 459 Q N 1.658 121.443 119.800 -0.024 0.000 2.293 459 Q HA 0.328 4.667 4.340 -0.001 0.000 0.251 459 Q C -1.892 174.088 176.000 -0.033 0.000 0.930 459 Q CA -1.678 54.105 55.803 -0.033 0.000 0.893 459 Q CB 0.779 29.500 28.738 -0.029 0.000 1.215 459 Q HN 0.490 nan 8.270 nan 0.000 0.425 460 P HA 0.104 nan 4.420 nan 0.000 0.277 460 P C -0.112 177.169 177.300 -0.031 0.000 1.276 460 P CA -0.061 63.020 63.100 -0.032 0.000 0.788 460 P CB 0.619 32.295 31.700 -0.041 0.000 1.114 461 A N 0.476 123.281 122.820 -0.025 0.000 1.877 461 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 461 A C 1.293 178.855 177.584 -0.037 0.000 1.186 461 A CA 1.309 53.330 52.037 -0.026 0.000 0.620 461 A CB -0.873 18.115 19.000 -0.020 0.000 0.822 461 A HN 0.486 nan 8.150 nan 0.000 0.443 462 L N -1.993 119.202 121.223 -0.046 0.000 2.341 462 L HA 0.343 4.683 4.340 -0.001 0.000 0.267 462 L C -1.945 174.873 176.870 -0.087 0.000 1.009 462 L CA -2.142 52.659 54.840 -0.065 0.000 0.819 462 L CB 2.071 44.090 42.059 -0.066 0.000 1.323 462 L HN -0.053 nan 8.230 nan 0.000 0.425 463 P HA -0.129 nan 4.420 nan 0.000 0.217 463 P C 1.263 178.453 177.300 -0.183 0.000 1.150 463 P CA 1.135 64.161 63.100 -0.124 0.000 0.832 463 P CB 0.021 31.641 31.700 -0.133 0.000 0.787 464 T N -4.580 109.790 114.554 -0.307 0.000 3.160 464 T HA 0.072 4.421 4.350 -0.001 0.000 0.257 464 T C 0.997 175.608 174.700 -0.149 0.000 1.147 464 T CA 0.279 62.079 62.100 -0.501 0.000 1.064 464 T CB -1.085 67.449 68.868 -0.556 0.000 0.949 464 T HN 0.024 nan 8.240 nan 0.000 0.526 465 M N 1.780 121.327 119.600 -0.088 0.000 3.663 465 M HA 0.312 4.791 4.480 -0.001 0.000 0.198 465 M C -0.244 176.047 176.300 -0.015 0.000 1.365 465 M CA 0.259 55.550 55.300 -0.016 0.000 1.595 465 M CB -0.389 32.201 32.600 -0.017 0.000 1.120 465 M HN 0.089 nan 8.290 nan 0.000 0.522 466 K N 0.891 121.269 120.400 -0.038 0.000 2.426 466 K HA 0.661 4.980 4.320 -0.001 0.000 0.251 466 K C -1.421 175.111 176.600 -0.114 0.000 0.941 466 K CA -0.785 55.329 56.287 -0.287 0.000 0.808 466 K CB 2.674 34.678 32.500 -0.827 0.000 1.265 466 K HN 0.211 nan 8.250 nan 0.000 0.432 467 Y N -2.476 117.735 120.300 -0.149 0.000 2.581 467 Y HA 0.583 5.133 4.550 -0.001 0.000 0.337 467 Y C -0.934 175.091 175.900 0.209 0.000 1.108 467 Y CA -1.050 57.094 58.100 0.074 0.000 1.033 467 Y CB 1.410 39.886 38.460 0.027 0.000 1.318 467 Y HN 0.330 nan 8.280 nan 0.000 0.459 468 S N 1.848 117.778 115.700 0.384 0.000 2.638 468 S HA 0.760 5.230 4.470 -0.001 0.000 0.298 468 S C -0.829 173.862 174.600 0.151 0.000 1.111 468 S CA -1.136 57.166 58.200 0.170 0.000 1.027 468 S CB 1.316 64.541 63.200 0.043 0.000 1.064 468 S HN 0.639 nan 8.310 nan 0.000 0.525 469 R N 0.401 120.880 120.500 -0.035 0.000 2.673 469 R HA 0.453 4.792 4.340 -0.001 0.000 0.281 469 R C -1.524 174.799 176.300 0.038 0.000 0.991 469 R CA -0.710 55.408 56.100 0.031 0.000 0.896 469 R CB 1.010 31.356 30.300 0.077 0.000 1.201 469 R HN 0.396 nan 8.270 nan 0.000 0.457 470 F N 1.523 121.459 119.950 -0.023 0.000 2.456 470 F HA 0.407 4.933 4.527 -0.001 0.000 0.358 470 F C 0.524 176.423 175.800 0.165 0.000 1.095 470 F CA -0.949 57.114 58.000 0.105 0.000 1.216 470 F CB 1.052 40.298 39.000 0.411 0.000 1.125 470 F HN 0.085 nan 8.300 nan 0.000 0.549 471 V N 3.494 123.583 119.914 0.291 0.000 2.971 471 V HA 0.524 4.643 4.120 -0.001 0.000 0.309 471 V C -1.274 174.855 176.094 0.058 0.000 1.130 471 V CA -0.496 61.872 62.300 0.113 0.000 0.964 471 V CB 2.214 33.973 31.823 -0.106 0.000 1.029 471 V HN 0.875 nan 8.190 nan 0.000 0.427 472 E N 4.235 124.407 120.200 -0.045 0.000 2.293 472 E HA 0.583 4.932 4.350 -0.001 0.000 0.270 472 E C -2.151 174.299 176.600 -0.250 0.000 0.879 472 E CA -0.496 55.893 56.400 -0.018 0.000 0.756 472 E CB 2.246 32.021 29.700 0.125 0.000 1.208 472 E HN 0.683 nan 8.360 nan 0.000 0.428 473 Y N 1.402 121.734 120.300 0.053 0.000 2.570 473 Y HA 0.386 4.936 4.550 -0.001 0.000 0.345 473 Y C -0.154 175.749 175.900 0.005 0.000 1.014 473 Y CA -0.964 57.146 58.100 0.018 0.000 1.063 473 Y CB 1.966 40.413 38.460 -0.022 0.000 1.272 473 Y HN 0.335 nan 8.280 nan 0.000 0.477 474 K N 3.064 123.569 120.400 0.176 0.000 2.323 474 K HA 0.624 4.943 4.320 -0.001 0.000 0.259 474 K C -1.673 174.937 176.600 0.015 0.000 0.947 474 K CA -0.291 56.039 56.287 0.073 0.000 0.819 474 K CB 0.794 33.327 32.500 0.056 0.000 1.109 474 K HN 0.712 nan 8.250 nan 0.000 0.429 475 I N 2.967 123.496 120.570 -0.069 0.000 2.404 475 I HA 0.154 4.324 4.170 -0.001 0.000 0.293 475 I C -0.590 175.447 176.117 -0.133 0.000 0.992 475 I CA -0.833 60.352 61.300 -0.192 0.000 1.149 475 I CB 1.774 39.506 38.000 -0.448 0.000 1.315 475 I HN 0.606 nan 8.210 nan 0.000 0.446 476 D N 6.054 126.380 120.400 -0.123 0.000 2.443 476 D HA 0.158 4.798 4.640 -0.001 0.000 0.221 476 D C 0.728 176.979 176.300 -0.083 0.000 1.097 476 D CA -0.130 53.826 54.000 -0.074 0.000 0.865 476 D CB 1.092 41.863 40.800 -0.047 0.000 1.034 476 D HN 0.511 nan 8.370 nan 0.000 0.511 477 E N 2.439 122.611 120.200 -0.048 0.000 2.152 477 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 477 E C 1.503 178.121 176.600 0.029 0.000 0.983 477 E CA 0.573 56.978 56.400 0.009 0.000 0.818 477 E CB 0.461 30.224 29.700 0.104 0.000 0.758 477 E HN 0.403 nan 8.360 nan 0.000 0.467 478 K N 1.434 121.843 120.400 0.015 0.000 2.057 478 K HA -0.131 4.189 4.320 -0.001 0.000 0.206 478 K C 1.808 178.411 176.600 0.005 0.000 1.050 478 K CA 1.188 57.484 56.287 0.015 0.000 0.935 478 K CB 0.177 32.683 32.500 0.010 0.000 0.715 478 K HN -0.096 nan 8.250 nan 0.000 0.439 479 K N -0.882 119.512 120.400 -0.009 0.000 2.305 479 K HA 0.031 4.350 4.320 -0.001 0.000 0.199 479 K C 0.646 177.233 176.600 -0.022 0.000 1.047 479 K CA 0.681 56.959 56.287 -0.015 0.000 0.976 479 K CB 0.283 32.770 32.500 -0.022 0.000 0.765 479 K HN 0.443 nan 8.250 nan 0.000 0.474 480 G N 2.816 111.598 108.800 -0.031 0.000 2.256 480 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.272 480 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.272 480 G C 0.009 174.868 174.900 -0.069 0.000 1.076 480 G CA 0.610 45.686 45.100 -0.040 0.000 0.882 480 G HN 0.400 nan 8.290 nan 0.000 0.497 481 T N -3.435 111.064 114.554 -0.092 0.000 2.908 481 T HA 0.780 5.129 4.350 -0.001 0.000 0.290 481 T C -0.424 174.206 174.700 -0.116 0.000 1.034 481 T CA -0.405 61.640 62.100 -0.091 0.000 1.010 481 T CB 3.002 71.830 68.868 -0.066 0.000 1.068 481 T HN 1.474 nan 8.240 nan 0.000 0.481 482 V N 1.808 121.669 119.914 -0.088 0.000 2.656 482 V HA 0.659 4.778 4.120 -0.001 0.000 0.307 482 V C -1.218 174.947 176.094 0.118 0.000 1.051 482 V CA -0.645 61.645 62.300 -0.017 0.000 0.893 482 V CB 1.805 33.611 31.823 -0.028 0.000 0.999 482 V HN 1.154 nan 8.190 nan 0.000 0.426 483 Q N 4.380 124.306 119.800 0.210 0.000 2.330 483 Q HA 0.448 4.788 4.340 -0.001 0.000 0.269 483 Q C -0.868 175.346 176.000 0.358 0.000 1.022 483 Q CA -0.572 55.391 55.803 0.268 0.000 0.796 483 Q CB 1.891 30.703 28.738 0.124 0.000 1.271 483 Q HN 0.848 nan 8.270 nan 0.000 0.450 484 Q N 2.921 122.949 119.800 0.380 0.000 2.307 484 Q HA 0.203 4.543 4.340 -0.001 0.000 0.259 484 Q C 0.187 176.177 176.000 -0.017 0.000 0.998 484 Q CA -0.132 55.644 55.803 -0.047 0.000 0.923 484 Q CB 0.922 29.474 28.738 -0.310 0.000 1.196 484 Q HN 0.677 nan 8.270 nan 0.000 0.416 485 V N 1.923 121.821 119.914 -0.028 0.000 3.528 485 V HA 0.464 4.583 4.120 -0.001 0.000 0.294 485 V C -0.425 175.760 176.094 0.151 0.000 1.404 485 V CA -0.372 61.967 62.300 0.066 0.000 1.065 485 V CB -0.312 31.573 31.823 0.104 0.000 0.904 485 V HN 0.751 nan 8.190 nan 0.000 0.435 486 W N 1.046 122.252 121.300 -0.156 0.000 3.645 486 W HA 0.607 5.267 4.660 -0.001 0.000 0.285 486 W C -1.404 175.026 176.519 -0.147 0.000 1.266 486 W CA -0.177 57.076 57.345 -0.153 0.000 1.212 486 W CB 1.338 30.728 29.460 -0.116 0.000 1.306 486 W HN 0.385 nan 8.180 nan 0.000 0.552 487 E N 2.856 122.756 120.200 -0.500 0.000 2.445 487 E HA 0.692 5.041 4.350 -0.001 0.000 0.279 487 E C -2.191 174.022 176.600 -0.644 0.000 1.018 487 E CA -1.151 55.039 56.400 -0.351 0.000 0.816 487 E CB 3.324 32.879 29.700 -0.242 0.000 1.356 487 E HN 0.396 nan 8.360 nan 0.000 0.462 488 Y N -0.596 119.434 120.300 -0.449 0.000 2.573 488 Y HA 0.467 5.016 4.550 -0.001 0.000 0.328 488 Y C 0.283 175.955 175.900 -0.380 0.000 1.170 488 Y CA 0.444 58.240 58.100 -0.506 0.000 1.078 488 Y CB 1.898 40.025 38.460 -0.556 0.000 1.341 488 Y HN 0.953 nan 8.280 nan 0.000 0.459 489 G N 3.949 112.059 108.800 -1.151 0.000 2.238 489 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.217 489 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.217 489 G C 1.115 175.775 174.900 -0.400 0.000 0.996 489 G CA 0.447 45.047 45.100 -0.832 0.000 0.632 489 G HN 0.842 nan 8.290 nan 0.000 0.503 490 K N 0.825 121.013 120.400 -0.355 0.000 2.074 490 K HA -0.125 4.195 4.320 -0.001 0.000 0.209 490 K C 1.931 178.225 176.600 -0.509 0.000 1.048 490 K CA 2.106 58.147 56.287 -0.410 0.000 0.926 490 K CB -0.144 32.112 32.500 -0.406 0.000 0.713 490 K HN 0.427 nan 8.250 nan 0.000 0.444 491 E N -0.283 119.636 120.200 -0.468 0.000 2.481 491 E HA 0.017 4.367 4.350 -0.001 0.000 0.195 491 E C 1.282 177.685 176.600 -0.329 0.000 1.047 491 E CA 0.297 56.468 56.400 -0.382 0.000 0.867 491 E CB 0.335 29.821 29.700 -0.357 0.000 0.858 491 E HN 0.245 nan 8.360 nan 0.000 0.513 492 R N 0.133 120.406 120.500 -0.378 0.000 2.310 492 R HA 0.197 4.536 4.340 -0.001 0.000 0.202 492 R C 0.916 177.185 176.300 -0.052 0.000 0.933 492 R CA 0.419 56.337 56.100 -0.303 0.000 1.054 492 R CB 0.198 30.113 30.300 -0.642 0.000 0.985 492 R HN 0.176 nan 8.270 nan 0.000 0.489 493 G N 1.137 109.939 108.800 0.002 0.000 2.601 493 G HA2 -0.413 3.546 3.960 -0.001 0.000 0.252 493 G HA3 -0.413 3.546 3.960 -0.001 0.000 0.252 493 G C 0.216 175.280 174.900 0.272 0.000 1.294 493 G CA 0.361 45.537 45.100 0.127 0.000 0.912 493 G HN 0.356 nan 8.290 nan 0.000 0.574 494 Y N 1.003 121.396 120.300 0.156 0.000 2.352 494 Y HA 0.037 4.587 4.550 -0.001 0.000 0.292 494 Y C 2.525 178.584 175.900 0.264 0.000 1.136 494 Y CA 2.225 60.456 58.100 0.218 0.000 1.227 494 Y CB 0.073 38.634 38.460 0.168 0.000 0.991 494 Y HN 0.423 nan 8.280 nan 0.000 0.545 495 D N -0.788 119.792 120.400 0.300 0.000 2.378 495 D HA -0.123 4.516 4.640 -0.001 0.000 0.227 495 D C 0.648 177.002 176.300 0.091 0.000 1.012 495 D CA 0.853 54.964 54.000 0.185 0.000 0.905 495 D CB -0.213 40.736 40.800 0.247 0.000 0.895 495 D HN 0.396 nan 8.370 nan 0.000 0.532 496 F N -0.085 119.842 119.950 -0.038 0.000 2.724 496 F HA 0.153 4.680 4.527 -0.001 0.000 0.310 496 F C -0.617 175.195 175.800 0.020 0.000 1.107 496 F CA -0.762 57.211 58.000 -0.046 0.000 1.218 496 F CB 0.246 39.213 39.000 -0.055 0.000 1.042 496 F HN -0.262 nan 8.300 nan 0.000 0.540 497 Y N 1.348 121.568 120.300 -0.134 0.000 2.367 497 Y HA 0.518 5.067 4.550 -0.001 0.000 0.342 497 Y C -0.345 175.417 175.900 -0.231 0.000 0.979 497 Y CA -0.868 57.145 58.100 -0.144 0.000 1.161 497 Y CB 0.782 39.151 38.460 -0.152 0.000 1.155 497 Y HN -0.080 nan 8.280 nan 0.000 0.503 498 S N 9.774 125.141 115.700 -0.555 0.000 2.423 498 S HA 0.214 4.683 4.470 -0.001 0.000 0.317 498 S C -1.763 172.362 174.600 -0.790 0.000 1.065 498 S CA -1.211 56.617 58.200 -0.620 0.000 1.111 498 S CB 1.050 64.000 63.200 -0.417 0.000 0.968 498 S HN 0.650 nan 8.310 nan 0.000 0.474 499 P HA -0.029 nan 4.420 nan 0.000 0.220 499 P C 0.409 177.607 177.300 -0.169 0.000 1.148 499 P CA 0.949 63.730 63.100 -0.532 0.000 0.803 499 P CB -0.143 31.453 31.700 -0.173 0.000 0.782 500 I N -6.298 114.133 120.570 -0.233 0.000 3.343 500 I HA 0.578 4.748 4.170 -0.001 0.000 0.315 500 I C 0.209 176.084 176.117 -0.403 0.000 1.153 500 I CA -0.737 60.480 61.300 -0.139 0.000 0.952 500 I CB 1.440 39.442 38.000 0.002 0.000 1.287 500 I HN 0.002 nan 8.210 nan 0.000 0.472 501 T N 0.295 114.584 114.554 -0.442 0.000 0.563 501 T HA -0.185 4.164 4.350 -0.001 0.000 0.774 501 T C 0.283 174.301 174.700 -1.137 0.000 0.992 501 T CA 0.498 62.260 62.100 -0.562 0.000 4.077 501 T CB -2.067 66.755 68.868 -0.077 0.000 2.303 501 T HN 2.551 nan 8.240 nan 0.000 0.398 502 S N -0.992 114.193 115.700 -0.858 0.000 3.913 502 S HA 0.320 4.789 4.470 -0.001 0.000 0.694 502 S C -0.798 173.278 174.600 -0.874 0.000 1.028 502 S CA -0.180 57.380 58.200 -1.066 0.000 1.147 502 S CB -0.948 60.974 63.200 -2.129 0.000 0.491 502 S HN 2.134 nan 8.310 nan 0.000 0.680 503 I N 1.692 121.820 120.570 -0.737 0.000 2.785 503 I HA 0.700 4.869 4.170 -0.001 0.000 0.293 503 I C -1.575 174.345 176.117 -0.328 0.000 1.446 503 I CA -0.869 60.167 61.300 -0.439 0.000 1.028 503 I CB 1.680 39.496 38.000 -0.307 0.000 1.349 503 I HN 0.985 nan 8.210 nan 0.000 0.438 504 I N 3.138 123.531 120.570 -0.294 0.000 3.002 504 I HA 0.764 4.934 4.170 -0.001 0.000 0.310 504 I C -1.195 174.899 176.117 -0.039 0.000 1.087 504 I CA -0.470 60.651 61.300 -0.300 0.000 1.017 504 I CB 2.356 40.104 38.000 -0.419 0.000 1.226 504 I HN 0.736 nan 8.210 nan 0.000 0.443 505 E N 2.486 122.765 120.200 0.131 0.000 2.406 505 E HA 0.188 4.537 4.350 -0.001 0.000 0.297 505 E C -2.113 174.637 176.600 0.251 0.000 0.917 505 E CA -0.648 55.942 56.400 0.318 0.000 0.795 505 E CB 1.806 31.800 29.700 0.490 0.000 1.285 505 E HN 0.669 nan 8.360 nan 0.000 0.400 506 Y N 3.875 124.226 120.300 0.085 0.000 2.526 506 Y HA 0.087 4.637 4.550 -0.001 0.000 0.330 506 Y C -0.510 175.397 175.900 0.012 0.000 1.156 506 Y CA 0.327 58.420 58.100 -0.012 0.000 1.419 506 Y CB 0.706 39.096 38.460 -0.117 0.000 1.250 506 Y HN 0.356 nan 8.280 nan 0.000 0.540 507 Q N 6.256 125.588 119.800 -0.779 0.000 2.400 507 Q HA 0.393 4.732 4.340 -0.001 0.000 0.255 507 Q C 0.571 175.987 176.000 -0.974 0.000 1.008 507 Q CA 0.113 55.545 55.803 -0.619 0.000 0.841 507 Q CB 1.557 30.148 28.738 -0.243 0.000 1.220 507 Q HN 0.939 nan 8.270 nan 0.000 0.474 508 A N 3.199 125.589 122.820 -0.717 0.000 2.015 508 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 508 A C 1.488 178.960 177.584 -0.187 0.000 1.163 508 A CA 1.624 53.447 52.037 -0.357 0.000 0.646 508 A CB -0.093 18.897 19.000 -0.017 0.000 0.806 508 A HN 0.698 nan 8.150 nan 0.000 0.448 509 D N -0.212 120.082 120.400 -0.177 0.000 2.178 509 D HA -0.185 4.455 4.640 -0.001 0.000 0.201 509 D C 1.449 177.690 176.300 -0.099 0.000 0.980 509 D CA 1.321 55.250 54.000 -0.118 0.000 0.842 509 D CB -0.357 40.370 40.800 -0.122 0.000 0.948 509 D HN 0.505 nan 8.370 nan 0.000 0.472 510 R N -1.103 119.340 120.500 -0.095 0.000 2.600 510 R HA 0.150 4.489 4.340 -0.001 0.000 0.392 510 R C -0.274 176.069 176.300 0.071 0.000 1.032 510 R CA -0.284 55.804 56.100 -0.020 0.000 1.139 510 R CB -0.060 30.197 30.300 -0.072 0.000 1.400 510 R HN -0.077 nan 8.270 nan 0.000 0.566 511 N N 1.999 120.685 118.700 -0.025 0.000 2.714 511 N HA -0.158 4.581 4.740 -0.001 0.000 0.253 511 N C -1.018 174.579 175.510 0.145 0.000 1.024 511 N CA 1.297 54.374 53.050 0.045 0.000 0.726 511 N CB -0.576 38.007 38.487 0.159 0.000 0.908 511 N HN 0.466 nan 8.380 nan 0.000 0.542 512 T N -2.956 111.612 114.554 0.024 0.000 2.942 512 T HA 0.656 5.005 4.350 -0.001 0.000 0.289 512 T C 0.165 174.905 174.700 0.066 0.000 1.044 512 T CA -1.030 61.151 62.100 0.135 0.000 1.023 512 T CB 1.763 70.756 68.868 0.207 0.000 1.123 512 T HN 0.153 nan 8.240 nan 0.000 0.512 513 M N 2.888 122.579 119.600 0.152 0.000 2.101 513 M HA 0.564 5.043 4.480 -0.001 0.000 0.340 513 M C -1.204 175.231 176.300 0.225 0.000 1.057 513 M CA -1.589 53.794 55.300 0.139 0.000 0.984 513 M CB 0.128 32.742 32.600 0.024 0.000 1.560 513 M HN 0.681 nan 8.290 nan 0.000 0.435 514 F N 4.149 124.131 119.950 0.054 0.000 2.389 514 F HA 0.782 5.308 4.527 -0.001 0.000 0.337 514 F C 0.165 175.929 175.800 -0.060 0.000 1.112 514 F CA -0.040 58.002 58.000 0.070 0.000 1.192 514 F CB 0.800 39.859 39.000 0.097 0.000 1.185 514 F HN 0.609 nan 8.300 nan 0.000 0.552 515 G N 4.009 112.161 108.800 -1.080 0.000 2.704 515 G HA2 0.527 4.486 3.960 -0.001 0.000 0.293 515 G HA3 0.527 4.486 3.960 -0.001 0.000 0.293 515 G C -2.516 171.887 174.900 -0.829 0.000 1.421 515 G CA -0.674 43.812 45.100 -1.024 0.000 0.870 515 G HN 0.690 nan 8.290 nan 0.000 0.492 516 F N 1.445 120.985 119.950 -0.684 0.000 2.617 516 F HA 0.641 5.167 4.527 -0.001 0.000 0.325 516 F C 0.183 175.727 175.800 -0.427 0.000 1.179 516 F CA -0.759 56.963 58.000 -0.463 0.000 0.965 516 F CB 1.903 40.660 39.000 -0.404 0.000 1.232 516 F HN 0.713 nan 8.300 nan 0.000 0.461 517 G N 2.879 111.210 108.800 -0.781 0.000 2.327 517 G HA2 0.429 4.388 3.960 -0.001 0.000 0.302 517 G HA3 0.429 4.388 3.960 -0.001 0.000 0.302 517 G C 0.641 174.891 174.900 -1.083 0.000 1.113 517 G CA -0.168 44.461 45.100 -0.785 0.000 0.921 517 G HN 1.056 nan 8.290 nan 0.000 0.425 518 G N 0.687 108.966 108.800 -0.868 0.000 2.838 518 G HA2 0.189 4.149 3.960 -0.001 0.000 0.210 518 G HA3 0.189 4.149 3.960 -0.001 0.000 0.210 518 G C 1.057 175.812 174.900 -0.243 0.000 1.153 518 G CA 0.775 45.552 45.100 -0.539 0.000 0.778 518 G HN 0.989 nan 8.290 nan 0.000 0.539 519 S N -0.297 115.185 115.700 -0.363 0.000 2.977 519 S HA 0.397 4.866 4.470 -0.001 0.000 0.250 519 S C 0.148 174.517 174.600 -0.386 0.000 1.005 519 S CA -0.576 57.432 58.200 -0.320 0.000 1.081 519 S CB -0.238 62.755 63.200 -0.344 0.000 1.018 519 S HN 0.111 nan 8.310 nan 0.000 0.539 520 I N 2.832 123.173 120.570 -0.381 0.000 2.618 520 I HA 0.128 4.297 4.170 -0.001 0.000 0.284 520 I C 0.832 176.752 176.117 -0.329 0.000 1.146 520 I CA 0.167 61.200 61.300 -0.446 0.000 1.425 520 I CB -0.260 37.446 38.000 -0.490 0.000 1.383 520 I HN 0.591 nan 8.210 nan 0.000 0.562 521 H N 2.796 121.761 119.070 -0.175 0.000 2.862 521 H HA -0.192 4.363 4.556 -0.001 0.000 0.290 521 H C 1.072 176.338 175.328 -0.103 0.000 1.211 521 H CA 0.074 56.090 56.048 -0.054 0.000 1.140 521 H CB -0.952 28.823 29.762 0.021 0.000 1.341 521 H HN 0.572 nan 8.280 nan 0.000 0.392 522 L N -0.366 120.730 121.223 -0.212 0.000 2.079 522 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 522 L C 1.651 178.386 176.870 -0.225 0.000 1.081 522 L CA 1.892 56.529 54.840 -0.337 0.000 0.752 522 L CB -0.287 41.387 42.059 -0.643 0.000 0.896 522 L HN 0.298 nan 8.230 nan 0.000 0.433 523 F N -1.282 118.760 119.950 0.154 0.000 2.797 523 F HA 0.129 4.655 4.527 -0.001 0.000 0.302 523 F C 1.020 176.907 175.800 0.145 0.000 1.130 523 F CA -0.528 57.567 58.000 0.159 0.000 1.387 523 F CB -0.814 38.311 39.000 0.209 0.000 1.107 523 F HN -0.015 nan 8.300 nan 0.000 0.577 524 D N 1.987 122.548 120.400 0.269 0.000 2.429 524 D HA 0.019 4.658 4.640 -0.001 0.000 0.253 524 D C -0.029 176.348 176.300 0.129 0.000 1.294 524 D CA 0.287 54.394 54.000 0.178 0.000 1.063 524 D CB 0.302 41.172 40.800 0.116 0.000 1.096 524 D HN -0.174 nan 8.370 nan 0.000 0.516 525 V N 2.729 122.721 119.914 0.129 0.000 2.555 525 V HA 0.137 4.256 4.120 -0.001 0.000 0.299 525 V C 1.751 177.888 176.094 0.072 0.000 1.012 525 V CA 1.291 63.650 62.300 0.099 0.000 1.180 525 V CB 0.536 32.409 31.823 0.084 0.000 0.887 525 V HN 0.861 nan 8.190 nan 0.000 0.476 526 G N 3.575 112.416 108.800 0.069 0.000 2.176 526 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.232 526 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.232 526 G C 0.074 175.005 174.900 0.051 0.000 0.986 526 G CA -0.179 44.954 45.100 0.055 0.000 0.643 526 G HN 0.595 nan 8.290 nan 0.000 0.522 527 Q N 0.943 120.777 119.800 0.057 0.000 2.235 527 Q HA 0.512 4.851 4.340 -0.001 0.000 0.256 527 Q C -2.274 173.760 176.000 0.056 0.000 0.951 527 Q CA -2.057 53.778 55.803 0.052 0.000 0.890 527 Q CB 1.977 30.744 28.738 0.048 0.000 1.279 527 Q HN 0.306 nan 8.270 nan 0.000 0.444 528 P HA 0.035 nan 4.420 nan 0.000 0.270 528 P C -0.515 176.820 177.300 0.057 0.000 1.223 528 P CA -0.037 63.088 63.100 0.041 0.000 0.785 528 P CB 0.511 32.239 31.700 0.047 0.000 0.923 529 T N 0.781 115.346 114.554 0.018 0.000 2.875 529 T HA 0.299 4.648 4.350 -0.001 0.000 0.284 529 T C 0.068 174.847 174.700 0.133 0.000 0.995 529 T CA -0.422 61.684 62.100 0.011 0.000 1.060 529 T CB 0.774 69.566 68.868 -0.128 0.000 0.967 529 T HN 0.080 nan 8.240 nan 0.000 0.476 530 V N 2.400 122.356 119.914 0.069 0.000 2.394 530 V HA 0.616 4.735 4.120 -0.001 0.000 0.282 530 V C 0.734 176.779 176.094 -0.081 0.000 1.031 530 V CA -0.603 61.715 62.300 0.030 0.000 0.881 530 V CB 1.467 33.251 31.823 -0.065 0.000 0.982 530 V HN 1.054 nan 8.190 nan 0.000 0.451 531 G N 4.073 112.722 108.800 -0.252 0.000 2.415 531 G HA2 0.467 4.426 3.960 -0.001 0.000 0.317 531 G HA3 0.467 4.426 3.960 -0.001 0.000 0.317 531 G C -0.488 174.117 174.900 -0.492 0.000 1.152 531 G CA -0.499 44.187 45.100 -0.690 0.000 0.956 531 G HN 0.620 nan 8.290 nan 0.000 0.458 532 K N 4.040 124.061 120.400 -0.632 0.000 2.334 532 K HA 0.387 4.706 4.320 -0.001 0.000 0.265 532 K C -0.231 176.272 176.600 -0.163 0.000 1.039 532 K CA -0.629 55.499 56.287 -0.265 0.000 0.920 532 K CB 0.626 33.016 32.500 -0.183 0.000 1.160 532 K HN 0.354 nan 8.250 nan 0.000 0.451 533 L N 3.930 125.175 121.223 0.037 0.000 2.367 533 L HA 0.252 4.591 4.340 -0.001 0.000 0.275 533 L C -0.088 176.781 176.870 -0.001 0.000 1.129 533 L CA -0.074 54.791 54.840 0.042 0.000 0.839 533 L CB 0.759 42.760 42.059 -0.096 0.000 1.133 533 L HN 0.690 nan 8.230 nan 0.000 0.453 534 N N 1.823 120.532 118.700 0.014 0.000 2.242 534 N HA 0.431 5.170 4.740 -0.001 0.000 0.292 534 N C -1.485 174.136 175.510 0.185 0.000 1.125 534 N CA -0.822 52.302 53.050 0.123 0.000 0.783 534 N CB 2.121 40.786 38.487 0.297 0.000 1.558 534 N HN 0.531 nan 8.380 nan 0.000 0.472 535 E N 1.844 122.139 120.200 0.160 0.000 2.241 535 E HA 0.380 4.730 4.350 -0.001 0.000 0.263 535 E C -1.071 175.548 176.600 0.031 0.000 0.882 535 E CA -0.625 55.883 56.400 0.179 0.000 0.769 535 E CB 1.943 31.761 29.700 0.195 0.000 1.185 535 E HN 0.300 nan 8.360 nan 0.000 0.415 536 I N 2.371 122.987 120.570 0.077 0.000 2.362 536 I HA 0.133 4.302 4.170 -0.001 0.000 0.289 536 I C 0.256 176.443 176.117 0.116 0.000 0.994 536 I CA -0.767 60.523 61.300 -0.018 0.000 1.158 536 I CB 1.359 39.270 38.000 -0.149 0.000 1.315 536 I HN 0.544 nan 8.210 nan 0.000 0.451 537 D N 4.775 125.226 120.400 0.085 0.000 2.434 537 D HA -0.153 4.487 4.640 -0.001 0.000 0.252 537 D C 0.813 177.302 176.300 0.316 0.000 1.185 537 D CA 0.350 54.459 54.000 0.181 0.000 0.886 537 D CB 0.815 41.695 40.800 0.134 0.000 1.148 537 D HN 0.504 nan 8.370 nan 0.000 0.483 538 Y N 5.022 125.458 120.300 0.225 0.000 2.165 538 Y HA -0.225 4.324 4.550 -0.001 0.000 0.286 538 Y C 2.356 178.513 175.900 0.429 0.000 1.155 538 Y CA 1.958 60.224 58.100 0.278 0.000 1.164 538 Y CB 0.163 38.694 38.460 0.117 0.000 0.978 538 Y HN 0.458 nan 8.280 nan 0.000 0.513 539 K N -1.011 119.597 120.400 0.346 0.000 2.021 539 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 539 K C 2.007 178.689 176.600 0.137 0.000 1.047 539 K CA 1.732 58.153 56.287 0.224 0.000 0.943 539 K CB -0.237 32.391 32.500 0.214 0.000 0.725 539 K HN 0.409 nan 8.250 nan 0.000 0.439 540 T N -2.111 112.521 114.554 0.131 0.000 3.044 540 T HA 0.170 4.519 4.350 -0.001 0.000 0.250 540 T C 0.369 175.098 174.700 0.049 0.000 1.081 540 T CA 0.002 62.145 62.100 0.073 0.000 1.040 540 T CB 0.033 68.942 68.868 0.069 0.000 0.962 540 T HN 0.242 nan 8.240 nan 0.000 0.506 541 K N 0.861 121.314 120.400 0.087 0.000 3.209 541 K HA -0.159 4.160 4.320 -0.001 0.000 0.289 541 K C -0.008 176.600 176.600 0.012 0.000 1.191 541 K CA 0.706 57.023 56.287 0.049 0.000 0.851 541 K CB -1.428 31.062 32.500 -0.017 0.000 1.242 541 K HN 0.697 nan 8.250 nan 0.000 0.480 542 E N 1.297 121.508 120.200 0.018 0.000 2.373 542 E HA 0.099 4.448 4.350 -0.001 0.000 0.267 542 E C -0.311 176.258 176.600 -0.051 0.000 1.032 542 E CA -0.166 56.230 56.400 -0.007 0.000 0.889 542 E CB 0.880 30.583 29.700 0.005 0.000 0.984 542 E HN 0.015 nan 8.360 nan 0.000 0.425 543 V N 6.862 126.742 119.914 -0.056 0.000 2.403 543 V HA -0.026 4.093 4.120 -0.001 0.000 0.265 543 V C 1.160 177.181 176.094 -0.121 0.000 1.034 543 V CA 0.134 62.385 62.300 -0.082 0.000 1.036 543 V CB 0.567 32.369 31.823 -0.034 0.000 1.032 543 V HN 0.590 nan 8.190 nan 0.000 0.478 544 K N 3.749 124.011 120.400 -0.231 0.000 2.211 544 K HA 0.205 4.524 4.320 -0.001 0.000 0.201 544 K C 0.195 176.584 176.600 -0.353 0.000 1.052 544 K CA 0.691 56.701 56.287 -0.462 0.000 0.973 544 K CB 0.454 32.283 32.500 -1.119 0.000 0.766 544 K HN 0.471 nan 8.250 nan 0.000 0.466 545 V N 1.082 120.886 119.914 -0.183 0.000 2.760 545 V HA 0.328 4.447 4.120 -0.001 0.000 0.309 545 V C -1.239 174.866 176.094 0.019 0.000 1.077 545 V CA -0.976 61.313 62.300 -0.019 0.000 0.910 545 V CB 2.545 34.431 31.823 0.106 0.000 1.008 545 V HN 0.118 nan 8.190 nan 0.000 0.424 546 E N 3.881 124.106 120.200 0.042 0.000 2.287 546 E HA 0.707 5.056 4.350 -0.001 0.000 0.274 546 E C -1.895 174.740 176.600 0.059 0.000 0.896 546 E CA -0.419 56.013 56.400 0.053 0.000 0.788 546 E CB 1.755 31.493 29.700 0.062 0.000 1.244 546 E HN 0.678 nan 8.360 nan 0.000 0.408 547 I N 2.897 123.494 120.570 0.046 0.000 2.569 547 I HA 0.356 4.525 4.170 -0.001 0.000 0.290 547 I C -1.087 175.065 176.117 0.059 0.000 1.088 547 I CA -1.028 60.312 61.300 0.066 0.000 1.047 547 I CB 2.177 40.227 38.000 0.084 0.000 1.237 547 I HN 0.421 nan 8.210 nan 0.000 0.421 548 D N 4.724 125.165 120.400 0.069 0.000 2.217 548 D HA 0.504 5.143 4.640 -0.001 0.000 0.243 548 D C -0.701 175.645 176.300 0.076 0.000 1.054 548 D CA -0.107 53.921 54.000 0.047 0.000 0.838 548 D CB 2.551 43.380 40.800 0.050 0.000 1.162 548 D HN 0.027 nan 8.370 nan 0.000 0.472 549 V N 3.106 123.046 119.914 0.042 0.000 2.459 549 V HA 0.422 4.541 4.120 -0.001 0.000 0.295 549 V C -0.389 175.749 176.094 0.074 0.000 1.029 549 V CA -0.789 61.557 62.300 0.078 0.000 0.874 549 V CB 1.473 33.332 31.823 0.060 0.000 0.985 549 V HN 0.321 nan 8.190 nan 0.000 0.438 550 L N 4.263 125.568 121.223 0.136 0.000 2.313 550 L HA 0.527 4.866 4.340 -0.001 0.000 0.283 550 L C 0.677 177.631 176.870 0.141 0.000 1.013 550 L CA 0.242 55.172 54.840 0.150 0.000 0.816 550 L CB 2.039 44.153 42.059 0.093 0.000 1.236 550 L HN 0.850 nan 8.230 nan 0.000 0.419 551 S N 0.336 116.110 115.700 0.125 0.000 2.576 551 S HA 0.055 4.524 4.470 -0.001 0.000 0.272 551 S C 0.718 175.264 174.600 -0.089 0.000 1.352 551 S CA -0.100 58.068 58.200 -0.054 0.000 1.021 551 S CB 0.502 63.563 63.200 -0.231 0.000 0.887 551 S HN 0.737 nan 8.310 nan 0.000 0.542 552 D N 0.099 120.396 120.400 -0.171 0.000 2.349 552 D HA 0.082 4.721 4.640 -0.001 0.000 0.215 552 D C 0.020 176.286 176.300 -0.057 0.000 1.016 552 D CA 0.249 54.180 54.000 -0.115 0.000 0.870 552 D CB 0.088 40.798 40.800 -0.149 0.000 0.917 552 D HN 0.530 nan 8.370 nan 0.000 0.524 553 K N 0.588 120.943 120.400 -0.075 0.000 2.435 553 K HA 0.477 4.796 4.320 -0.001 0.000 0.251 553 K C -2.922 173.683 176.600 0.008 0.000 0.954 553 K CA -2.188 54.102 56.287 0.006 0.000 0.820 553 K CB 2.392 34.939 32.500 0.078 0.000 1.292 553 K HN -0.215 nan 8.250 nan 0.000 0.436 554 P HA 0.049 nan 4.420 nan 0.000 0.269 554 P C -1.069 176.301 177.300 0.117 0.000 1.209 554 P CA 0.012 63.156 63.100 0.073 0.000 0.776 554 P CB 0.100 31.849 31.700 0.082 0.000 0.876 555 N N -0.716 118.027 118.700 0.072 0.000 2.727 555 N HA -0.235 4.504 4.740 -0.001 0.000 0.251 555 N C -0.427 175.173 175.510 0.150 0.000 1.040 555 N CA 0.502 53.606 53.050 0.090 0.000 0.712 555 N CB -1.318 37.246 38.487 0.129 0.000 0.912 555 N HN 0.555 nan 8.380 nan 0.000 0.545 556 Q N 0.782 120.552 119.800 -0.050 0.000 2.414 556 Q HA 0.281 4.620 4.340 -0.001 0.000 0.256 556 Q C -0.786 174.991 176.000 -0.371 0.000 0.974 556 Q CA -0.408 55.216 55.803 -0.298 0.000 0.723 556 Q CB 1.338 29.693 28.738 -0.639 0.000 1.281 556 Q HN 0.266 nan 8.270 nan 0.000 0.470 557 T N 2.315 116.731 114.554 -0.229 0.000 2.856 557 T HA 0.174 4.523 4.350 -0.001 0.000 0.306 557 T C -0.157 174.399 174.700 -0.241 0.000 1.062 557 T CA -0.024 61.949 62.100 -0.213 0.000 1.083 557 T CB 0.328 69.170 68.868 -0.043 0.000 0.984 557 T HN 0.504 nan 8.240 nan 0.000 0.542 558 H N 1.901 121.023 119.070 0.086 0.000 2.517 558 H HA 0.254 4.809 4.556 -0.001 0.000 0.346 558 H C -0.063 175.459 175.328 0.323 0.000 1.222 558 H CA -0.457 55.734 56.048 0.239 0.000 1.314 558 H CB 0.930 30.908 29.762 0.360 0.000 1.609 558 H HN 0.736 nan 8.280 nan 0.000 0.571 559 Y N 0.257 120.791 120.300 0.390 0.000 2.583 559 Y HA 0.287 4.837 4.550 -0.001 0.000 0.270 559 Y C 0.313 176.346 175.900 0.221 0.000 1.113 559 Y CA 0.465 58.723 58.100 0.263 0.000 1.307 559 Y CB 0.859 39.505 38.460 0.309 0.000 1.369 559 Y HN 0.432 nan 8.280 nan 0.000 0.506 560 R N -0.663 119.795 120.500 -0.070 0.000 2.766 560 R HA 0.731 5.071 4.340 -0.001 0.000 0.270 560 R C -1.732 174.236 176.300 -0.554 0.000 1.035 560 R CA -0.612 55.318 56.100 -0.282 0.000 0.911 560 R CB 1.883 32.019 30.300 -0.274 0.000 1.243 560 R HN 0.190 nan 8.270 nan 0.000 0.460 561 A N 0.923 123.454 122.820 -0.480 0.000 2.587 561 A HA 0.779 5.099 4.320 -0.001 0.000 0.293 561 A C -1.890 175.745 177.584 0.085 0.000 1.087 561 A CA -0.551 51.255 52.037 -0.385 0.000 0.692 561 A CB 1.454 20.049 19.000 -0.675 0.000 1.291 561 A HN 0.319 nan 8.150 nan 0.000 0.407 562 L N 0.471 121.706 121.223 0.020 0.000 2.381 562 L HA 0.536 4.875 4.340 -0.001 0.000 0.268 562 L C -0.397 176.339 176.870 -0.224 0.000 0.997 562 L CA -0.205 54.626 54.840 -0.015 0.000 0.818 562 L CB 1.934 43.974 42.059 -0.031 0.000 1.310 562 L HN 0.701 nan 8.230 nan 0.000 0.416 563 L N 4.325 125.250 121.223 -0.497 0.000 2.325 563 L HA 0.491 4.830 4.340 -0.001 0.000 0.284 563 L C -0.318 176.360 176.870 -0.320 0.000 1.089 563 L CA -0.569 53.962 54.840 -0.515 0.000 0.836 563 L CB 0.594 42.260 42.059 -0.656 0.000 1.184 563 L HN 0.566 nan 8.230 nan 0.000 0.444 564 V N 2.867 122.595 119.914 -0.311 0.000 2.713 564 V HA 0.634 4.753 4.120 -0.001 0.000 0.307 564 V C -0.236 175.702 176.094 -0.259 0.000 1.052 564 V CA -0.827 61.325 62.300 -0.246 0.000 0.967 564 V CB 1.782 33.440 31.823 -0.274 0.000 1.019 564 V HN 0.760 nan 8.190 nan 0.000 0.459 565 R N 3.162 123.513 120.500 -0.249 0.000 2.467 565 R HA 0.385 4.725 4.340 -0.001 0.000 0.299 565 R C -2.330 173.808 176.300 -0.270 0.000 1.120 565 R CA -1.545 54.421 56.100 -0.223 0.000 0.940 565 R CB 2.110 32.293 30.300 -0.194 0.000 1.161 565 R HN 0.521 nan 8.270 nan 0.000 0.506 566 P HA -0.227 nan 4.420 nan 0.000 0.217 566 P C 0.933 178.109 177.300 -0.206 0.000 1.148 566 P CA 1.140 64.052 63.100 -0.312 0.000 0.828 566 P CB 0.364 32.068 31.700 0.008 0.000 0.783 567 Q N -0.693 119.065 119.800 -0.069 0.000 2.297 567 Q HA -0.176 4.164 4.340 -0.001 0.000 0.208 567 Q C 1.749 177.697 176.000 -0.086 0.000 0.981 567 Q CA 1.336 57.132 55.803 -0.011 0.000 0.876 567 Q CB -0.310 28.419 28.738 -0.014 0.000 0.921 567 Q HN 0.555 nan 8.270 nan 0.000 0.446 568 Q N -1.169 118.513 119.800 -0.198 0.000 2.352 568 Q HA 0.189 4.528 4.340 -0.001 0.000 0.212 568 Q C 1.742 177.520 176.000 -0.371 0.000 0.888 568 Q CA -0.134 55.525 55.803 -0.240 0.000 0.934 568 Q CB 0.354 28.942 28.738 -0.249 0.000 1.093 568 Q HN 0.310 nan 8.270 nan 0.000 0.523 569 M N -0.265 118.985 119.600 -0.583 0.000 2.319 569 M HA -0.014 4.465 4.480 -0.001 0.000 0.265 569 M C -0.317 175.381 176.300 -1.004 0.000 1.068 569 M CA 1.208 55.922 55.300 -0.977 0.000 1.118 569 M CB 0.462 32.096 32.600 -1.609 0.000 1.395 569 M HN 0.036 nan 8.290 nan 0.000 0.435 570 F N 0.904 120.775 119.950 -0.131 0.000 2.531 570 F HA 0.359 4.885 4.527 -0.001 0.000 0.333 570 F C 0.433 176.238 175.800 0.008 0.000 1.292 570 F CA -1.453 56.544 58.000 -0.006 0.000 1.184 570 F CB -0.090 38.951 39.000 0.068 0.000 1.426 570 F HN -0.104 nan 8.300 nan 0.000 0.559 571 K N 0.000 120.442 120.400 0.070 0.000 2.780 571 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 571 K CA 0.000 56.306 56.287 0.032 0.000 0.838 571 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 571 K HN 0.000 nan 8.250 nan 0.000 0.543