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 2quy_1_H DATA FIRST_RESID 1 DATA SEQUENCE CSSLSIRTTD DKSLFARTMD FTMEPDSKVI IVPRNYGIRL LEKENVVINN DATA SEQUENCE SYAFVGMGST DITSPVLYDG VNEKGLMGAM LYYATFATYA DEPKKGTRGI DATA SEQUENCE NPVYVISQVL GNCVTVDDVI EKLTSYTLLN EANIILGFAP PLHYTFTDAS DATA SEQUENCE GESIVIEPDK TGITIHRKTI GVMTASPGYE WHQTNLRAYI GVTPNPPQDI DATA SEQUENCE MMGDLDLTPF GQGAGGLGLP GDFTPSARFL RVAYWKKYTE KAKNETEGVT DATA SEQUENCE NLFHILSSVN IPKGVVLTNE GKTDYTIYTS AMCAQSKNYY FKLYDNSRIS DATA SEQUENCE AVSLMAENLN SQDLITFEWD RKQDIKQLN 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.023 174.990 0.055 0.000 1.270 1 C CA 0.000 59.031 59.018 0.022 0.000 1.963 1 C CB 0.000 27.759 27.740 0.031 0.000 2.134 2 S N 0.763 116.467 115.700 0.007 0.000 2.564 2 S HA 0.975 5.444 4.470 -0.002 0.000 0.274 2 S C -0.819 173.750 174.600 -0.052 0.000 1.124 2 S CA -0.500 57.700 58.200 -0.000 0.000 0.869 2 S CB 2.045 65.247 63.200 0.004 0.000 1.105 2 S HN 1.356 nan 8.310 nan 0.000 0.472 3 S N 1.125 116.784 115.700 -0.069 0.000 2.565 3 S HA 0.889 5.358 4.470 -0.002 0.000 0.269 3 S C -1.367 173.166 174.600 -0.111 0.000 1.153 3 S CA -0.991 57.131 58.200 -0.128 0.000 0.835 3 S CB 1.119 64.330 63.200 0.019 0.000 1.122 3 S HN 1.298 nan 8.310 nan 0.000 0.462 4 L N -1.246 119.875 121.223 -0.169 0.000 2.775 4 L HA 0.930 5.269 4.340 -0.002 0.000 0.263 4 L C -1.055 175.831 176.870 0.027 0.000 1.017 4 L CA -0.942 53.869 54.840 -0.048 0.000 0.891 4 L CB 1.441 43.446 42.059 -0.090 0.000 1.482 4 L HN 0.959 nan 8.230 nan 0.000 0.410 5 S N 0.556 116.326 115.700 0.116 0.000 2.600 5 S HA 0.946 5.415 4.470 -0.002 0.000 0.300 5 S C -0.570 174.057 174.600 0.045 0.000 1.087 5 S CA -0.581 57.706 58.200 0.145 0.000 0.965 5 S CB 1.995 65.315 63.200 0.201 0.000 1.089 5 S HN 1.006 nan 8.310 nan 0.000 0.496 6 I N -1.884 118.704 120.570 0.030 0.000 3.074 6 I HA 0.891 5.060 4.170 -0.002 0.000 0.310 6 I C -0.881 175.241 176.117 0.008 0.000 1.153 6 I CA -1.307 59.995 61.300 0.004 0.000 0.993 6 I CB 1.885 39.872 38.000 -0.021 0.000 1.237 6 I HN 0.673 nan 8.210 nan 0.000 0.443 7 R N 1.305 121.804 120.500 -0.001 0.000 2.494 7 R HA 0.738 5.077 4.340 -0.002 0.000 0.305 7 R C -0.401 175.893 176.300 -0.010 0.000 0.959 7 R CA -0.016 56.083 56.100 -0.001 0.000 0.864 7 R CB 1.462 31.763 30.300 0.002 0.000 1.159 7 R HN 1.023 nan 8.270 nan 0.000 0.446 8 T N -0.726 113.821 114.554 -0.012 0.000 2.824 8 T HA 0.164 4.513 4.350 -0.002 0.000 0.277 8 T C 1.008 175.701 174.700 -0.011 0.000 0.975 8 T CA 0.009 62.098 62.100 -0.017 0.000 0.966 8 T CB 1.147 70.002 68.868 -0.022 0.000 1.054 8 T HN 0.672 nan 8.240 nan 0.000 0.533 9 T N -2.230 112.317 114.554 -0.012 0.000 3.169 9 T HA 0.110 4.460 4.350 -0.002 0.000 0.250 9 T C 0.594 175.290 174.700 -0.006 0.000 1.111 9 T CA 0.190 62.286 62.100 -0.008 0.000 1.010 9 T CB -0.405 68.459 68.868 -0.008 0.000 0.984 9 T HN 0.791 nan 8.240 nan 0.000 0.537 10 D N 0.599 120.995 120.400 -0.007 0.000 2.772 10 D HA 0.121 4.760 4.640 -0.002 0.000 0.272 10 D C -0.043 176.257 176.300 -0.001 0.000 1.314 10 D CA -0.486 53.511 54.000 -0.004 0.000 0.835 10 D CB -0.569 40.228 40.800 -0.005 0.000 1.080 10 D HN 0.096 nan 8.370 nan 0.000 0.482 11 D N 0.354 120.754 120.400 -0.000 0.000 2.907 11 D HA -0.145 4.494 4.640 -0.002 0.000 0.226 11 D C -0.675 175.628 176.300 0.006 0.000 1.141 11 D CA 0.722 54.724 54.000 0.003 0.000 0.779 11 D CB -0.706 40.096 40.800 0.003 0.000 1.095 11 D HN 0.530 nan 8.370 nan 0.000 0.430 12 K N -0.069 120.334 120.400 0.005 0.000 2.259 12 K HA 0.565 4.884 4.320 -0.002 0.000 0.252 12 K C -0.366 176.242 176.600 0.014 0.000 0.936 12 K CA -0.597 55.697 56.287 0.012 0.000 0.810 12 K CB 2.075 34.582 32.500 0.011 0.000 1.143 12 K HN -0.189 nan 8.250 nan 0.000 0.427 13 S N 2.066 117.782 115.700 0.027 0.000 2.475 13 S HA 0.561 5.030 4.470 -0.002 0.000 0.298 13 S C -0.913 173.723 174.600 0.059 0.000 1.119 13 S CA -0.705 57.519 58.200 0.039 0.000 1.085 13 S CB 0.530 63.757 63.200 0.045 0.000 1.028 13 S HN 0.296 nan 8.310 nan 0.000 0.489 14 L N 2.881 124.141 121.223 0.062 0.000 2.371 14 L HA 0.720 5.059 4.340 -0.002 0.000 0.262 14 L C -0.965 175.995 176.870 0.150 0.000 1.006 14 L CA -0.532 54.356 54.840 0.079 0.000 0.818 14 L CB 1.588 43.637 42.059 -0.017 0.000 1.354 14 L HN 0.667 nan 8.230 nan 0.000 0.415 15 F N 1.420 121.378 119.950 0.013 0.000 2.569 15 F HA 0.887 5.414 4.527 -0.002 0.000 0.312 15 F C -0.913 174.913 175.800 0.044 0.000 1.109 15 F CA -0.520 57.496 58.000 0.025 0.000 0.919 15 F CB 1.643 40.671 39.000 0.046 0.000 1.211 15 F HN 0.568 nan 8.300 nan 0.000 0.446 16 A N 4.813 127.091 122.820 -0.903 0.000 2.515 16 A HA 0.978 5.298 4.320 -0.002 0.000 0.296 16 A C -1.462 175.638 177.584 -0.806 0.000 1.094 16 A CA -0.940 50.725 52.037 -0.619 0.000 0.718 16 A CB 1.931 20.834 19.000 -0.162 0.000 1.307 16 A HN 0.990 nan 8.150 nan 0.000 0.408 17 R N -0.866 119.422 120.500 -0.354 0.000 2.707 17 R HA 0.714 5.053 4.340 -0.002 0.000 0.272 17 R C -0.688 175.523 176.300 -0.148 0.000 1.011 17 R CA 0.029 55.989 56.100 -0.233 0.000 0.893 17 R CB 0.533 30.757 30.300 -0.127 0.000 1.233 17 R HN 0.779 nan 8.270 nan 0.000 0.464 18 T N -0.615 113.838 114.554 -0.168 0.000 2.922 18 T HA 0.565 4.914 4.350 -0.002 0.000 0.285 18 T C -0.056 174.446 174.700 -0.330 0.000 1.005 18 T CA -0.847 61.104 62.100 -0.248 0.000 1.061 18 T CB 1.078 69.847 68.868 -0.166 0.000 1.007 18 T HN 0.622 nan 8.240 nan 0.000 0.502 19 M N 3.014 122.273 119.600 -0.569 0.000 2.072 19 M HA 0.429 4.908 4.480 -0.002 0.000 0.331 19 M C -1.851 174.235 176.300 -0.356 0.000 1.004 19 M CA -0.792 54.185 55.300 -0.539 0.000 0.952 19 M CB 0.566 32.557 32.600 -1.014 0.000 1.511 19 M HN 0.501 nan 8.290 nan 0.000 0.422 20 D N 5.406 125.677 120.400 -0.215 0.000 2.303 20 D HA 0.563 5.202 4.640 -0.002 0.000 0.236 20 D C -1.318 174.946 176.300 -0.059 0.000 1.068 20 D CA 0.334 54.225 54.000 -0.181 0.000 0.830 20 D CB 1.129 41.853 40.800 -0.126 0.000 1.109 20 D HN 0.522 nan 8.370 nan 0.000 0.496 21 F N -0.250 119.451 119.950 -0.415 0.000 2.831 21 F HA 0.235 4.761 4.527 -0.001 0.000 0.318 21 F C 0.972 176.586 175.800 -0.311 0.000 1.174 21 F CA -0.703 57.092 58.000 -0.341 0.000 0.918 21 F CB 1.395 40.222 39.000 -0.288 0.000 1.364 21 F HN 0.155 nan 8.300 nan 0.000 0.475 22 T N -1.256 112.982 114.554 -0.526 0.000 3.040 22 T HA 0.381 4.730 4.350 -0.002 0.000 0.250 22 T C -0.101 174.575 174.700 -0.040 0.000 1.058 22 T CA 0.363 62.306 62.100 -0.262 0.000 0.988 22 T CB -0.210 68.447 68.868 -0.351 0.000 0.993 22 T HN 0.415 nan 8.240 nan 0.000 0.519 23 M N -0.512 119.134 119.600 0.077 0.000 2.683 23 M HA 0.653 5.132 4.480 -0.002 0.000 0.274 23 M C -1.565 174.886 176.300 0.250 0.000 1.272 23 M CA -0.893 54.518 55.300 0.185 0.000 0.833 23 M CB 1.707 34.398 32.600 0.153 0.000 1.708 23 M HN -0.267 nan 8.290 nan 0.000 0.463 24 E N 1.611 121.938 120.200 0.211 0.000 2.376 24 E HA 0.451 4.800 4.350 -0.002 0.000 0.236 24 E C -2.404 174.263 176.600 0.111 0.000 0.962 24 E CA -1.722 54.799 56.400 0.202 0.000 0.768 24 E CB 0.629 30.497 29.700 0.281 0.000 1.236 24 E HN 0.456 nan 8.360 nan 0.000 0.431 25 P HA -0.025 nan 4.420 nan 0.000 0.270 25 P C -0.335 176.941 177.300 -0.039 0.000 1.223 25 P CA -0.425 62.693 63.100 0.029 0.000 0.785 25 P CB 0.526 32.245 31.700 0.031 0.000 0.923 26 D N 0.805 121.158 120.400 -0.079 0.000 2.502 26 D HA 0.074 4.713 4.640 -0.002 0.000 0.249 26 D C -0.685 175.469 176.300 -0.243 0.000 1.188 26 D CA 0.929 54.821 54.000 -0.179 0.000 0.890 26 D CB -0.110 40.613 40.800 -0.129 0.000 1.140 26 D HN 0.118 nan 8.370 nan 0.000 0.505 27 S N 3.132 118.530 115.700 -0.503 0.000 2.548 27 S HA 0.718 5.187 4.470 -0.002 0.000 0.286 27 S C -0.506 173.557 174.600 -0.895 0.000 1.098 27 S CA -1.020 56.856 58.200 -0.539 0.000 0.930 27 S CB 2.051 65.071 63.200 -0.300 0.000 1.070 27 S HN 0.602 nan 8.310 nan 0.000 0.480 28 K N -0.765 119.301 120.400 -0.556 0.000 2.556 28 K HA 0.607 4.926 4.320 -0.002 0.000 0.289 28 K C -1.682 174.761 176.600 -0.262 0.000 1.040 28 K CA -0.939 55.085 56.287 -0.438 0.000 0.894 28 K CB 0.559 32.873 32.500 -0.309 0.000 1.547 28 K HN 0.308 nan 8.250 nan 0.000 0.417 29 V N 1.956 121.775 119.914 -0.158 0.000 2.488 29 V HA 0.303 4.422 4.120 -0.002 0.000 0.277 29 V C -0.036 176.001 176.094 -0.095 0.000 1.046 29 V CA -0.344 61.850 62.300 -0.176 0.000 0.986 29 V CB 0.358 32.136 31.823 -0.075 0.000 0.989 29 V HN 0.488 nan 8.190 nan 0.000 0.475 30 I N 5.875 126.321 120.570 -0.208 0.000 2.433 30 I HA 0.482 4.651 4.170 -0.002 0.000 0.292 30 I C -0.395 175.596 176.117 -0.209 0.000 1.001 30 I CA -0.439 60.736 61.300 -0.207 0.000 1.119 30 I CB 1.975 39.815 38.000 -0.268 0.000 1.289 30 I HN 0.417 nan 8.210 nan 0.000 0.438 31 I N 6.497 126.959 120.570 -0.179 0.000 2.312 31 I HA 0.261 4.430 4.170 -0.002 0.000 0.290 31 I C -0.420 175.454 176.117 -0.405 0.000 1.008 31 I CA -0.719 60.443 61.300 -0.229 0.000 1.226 31 I CB 1.478 39.432 38.000 -0.075 0.000 1.371 31 I HN 0.201 nan 8.210 nan 0.000 0.468 32 V N 9.216 128.736 119.914 -0.657 0.000 2.364 32 V HA 0.287 4.406 4.120 -0.002 0.000 0.272 32 V C -1.858 173.911 176.094 -0.542 0.000 1.036 32 V CA -1.543 60.265 62.300 -0.820 0.000 0.880 32 V CB 0.891 31.910 31.823 -1.340 0.000 0.991 32 V HN 0.576 nan 8.190 nan 0.000 0.460 33 P HA 0.262 nan 4.420 nan 0.000 0.276 33 P C -0.293 176.994 177.300 -0.022 0.000 1.252 33 P CA -0.712 62.319 63.100 -0.116 0.000 0.802 33 P CB 0.845 32.522 31.700 -0.037 0.000 1.035 34 R N 0.821 121.339 120.500 0.031 0.000 2.697 34 R HA -0.035 4.304 4.340 -0.002 0.000 0.265 34 R C 0.607 176.942 176.300 0.060 0.000 1.009 34 R CA 0.656 56.791 56.100 0.058 0.000 1.099 34 R CB -0.880 29.450 30.300 0.050 0.000 0.965 34 R HN 0.575 nan 8.270 nan 0.000 0.428 35 N N -0.126 118.602 118.700 0.047 0.000 2.747 35 N HA -0.295 4.444 4.740 -0.002 0.000 0.249 35 N C -0.180 175.352 175.510 0.036 0.000 1.107 35 N CA 0.673 53.736 53.050 0.021 0.000 0.707 35 N CB -1.138 37.349 38.487 -0.001 0.000 1.054 35 N HN 0.643 nan 8.380 nan 0.000 0.555 36 Y N 0.953 121.225 120.300 -0.048 0.000 2.301 36 Y HA 0.196 4.746 4.550 -0.001 0.000 0.295 36 Y C 1.427 177.293 175.900 -0.057 0.000 1.119 36 Y CA 1.523 59.586 58.100 -0.061 0.000 1.162 36 Y CB 0.460 38.868 38.460 -0.088 0.000 1.046 36 Y HN 0.262 nan 8.280 nan 0.000 0.538 37 G N 1.618 110.442 108.800 0.039 0.000 3.039 37 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.686 37 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.686 37 G C -1.351 173.559 174.900 0.016 0.000 1.066 37 G CA -0.308 44.768 45.100 -0.040 0.000 0.774 37 G HN 0.203 nan 8.290 nan 0.000 0.591 38 I N 2.278 122.828 120.570 -0.034 0.000 2.533 38 I HA 0.414 4.583 4.170 -0.002 0.000 0.290 38 I C 0.922 176.879 176.117 -0.267 0.000 1.056 38 I CA -0.871 60.355 61.300 -0.125 0.000 1.057 38 I CB 1.972 39.923 38.000 -0.080 0.000 1.240 38 I HN 0.604 nan 8.210 nan 0.000 0.423 39 R N 3.791 124.036 120.500 -0.424 0.000 2.738 39 R HA 0.287 4.626 4.340 -0.002 0.000 0.268 39 R C 0.825 176.829 176.300 -0.493 0.000 1.062 39 R CA -0.190 55.673 56.100 -0.396 0.000 1.158 39 R CB 1.203 31.329 30.300 -0.289 0.000 1.046 39 R HN 0.563 nan 8.270 nan 0.000 0.493 40 L N 1.228 122.309 121.223 -0.237 0.000 2.200 40 L HA 0.163 4.502 4.340 -0.002 0.000 0.200 40 L C 0.471 177.352 176.870 0.019 0.000 1.072 40 L CA 0.724 55.454 54.840 -0.182 0.000 0.787 40 L CB 0.181 42.120 42.059 -0.200 0.000 0.957 40 L HN 0.342 nan 8.230 nan 0.000 0.459 41 L N -0.137 121.109 121.223 0.038 0.000 2.356 41 L HA 0.198 4.537 4.340 -0.002 0.000 0.277 41 L C 0.698 177.653 176.870 0.141 0.000 0.996 41 L CA -0.341 54.555 54.840 0.093 0.000 0.822 41 L CB 2.274 44.353 42.059 0.033 0.000 1.256 41 L HN -0.081 nan 8.230 nan 0.000 0.413 42 E N 2.056 122.371 120.200 0.192 0.000 2.268 42 E HA -0.132 4.217 4.350 -0.002 0.000 0.195 42 E C 0.878 177.531 176.600 0.088 0.000 0.995 42 E CA 1.534 58.048 56.400 0.189 0.000 0.836 42 E CB 0.248 30.017 29.700 0.116 0.000 0.763 42 E HN 0.425 nan 8.360 nan 0.000 0.491 43 K N 0.390 120.824 120.400 0.056 0.000 2.469 43 K HA 0.168 4.487 4.320 -0.002 0.000 0.201 43 K C -0.464 176.152 176.600 0.027 0.000 1.028 43 K CA 0.106 56.414 56.287 0.035 0.000 1.170 43 K CB 0.456 32.972 32.500 0.027 0.000 0.874 43 K HN 0.099 nan 8.250 nan 0.000 0.507 44 E N 1.105 121.321 120.200 0.027 0.000 2.263 44 E HA 0.084 4.433 4.350 -0.002 0.000 0.268 44 E C -1.212 175.390 176.600 0.003 0.000 0.884 44 E CA -0.414 55.993 56.400 0.013 0.000 0.766 44 E CB 1.635 31.340 29.700 0.009 0.000 1.196 44 E HN 0.110 nan 8.360 nan 0.000 0.416 45 N N 3.391 122.089 118.700 -0.004 0.000 3.050 45 N HA 0.103 4.842 4.740 -0.002 0.000 0.289 45 N C -1.210 174.285 175.510 -0.025 0.000 1.209 45 N CA -0.002 53.038 53.050 -0.015 0.000 1.154 45 N CB 0.303 38.781 38.487 -0.015 0.000 1.444 45 N HN 0.062 nan 8.380 nan 0.000 0.529 46 V N 2.720 122.615 119.914 -0.032 0.000 2.525 46 V HA 0.310 4.429 4.120 -0.002 0.000 0.299 46 V C -0.296 175.762 176.094 -0.061 0.000 1.034 46 V CA -0.859 61.418 62.300 -0.038 0.000 0.863 46 V CB 1.581 33.389 31.823 -0.025 0.000 0.999 46 V HN 0.218 nan 8.190 nan 0.000 0.423 47 V N 5.935 125.810 119.914 -0.065 0.000 2.604 47 V HA 0.682 4.802 4.120 -0.002 0.000 0.305 47 V C -0.864 175.188 176.094 -0.070 0.000 1.043 47 V CA -0.542 61.706 62.300 -0.086 0.000 0.888 47 V CB 1.894 33.656 31.823 -0.102 0.000 0.995 47 V HN 0.622 nan 8.190 nan 0.000 0.429 48 I N 5.330 125.857 120.570 -0.072 0.000 2.353 48 I HA 0.378 4.547 4.170 -0.002 0.000 0.293 48 I C 0.427 176.522 176.117 -0.037 0.000 0.992 48 I CA -0.208 61.066 61.300 -0.043 0.000 1.268 48 I CB 1.224 39.206 38.000 -0.029 0.000 1.387 48 I HN 0.823 nan 8.210 nan 0.000 0.478 49 N N 6.087 124.767 118.700 -0.035 0.000 2.442 49 N HA 0.040 4.779 4.740 -0.002 0.000 0.265 49 N C -0.428 175.066 175.510 -0.027 0.000 1.138 49 N CA -0.272 52.758 53.050 -0.033 0.000 0.956 49 N CB 0.679 39.140 38.487 -0.044 0.000 1.067 49 N HN 0.693 nan 8.380 nan 0.000 0.474 50 N N 1.673 120.378 118.700 0.009 0.000 2.458 50 N HA 0.093 4.832 4.740 -0.002 0.000 0.270 50 N C 0.602 176.068 175.510 -0.074 0.000 1.102 50 N CA -0.691 52.366 53.050 0.012 0.000 0.967 50 N CB 1.307 39.892 38.487 0.164 0.000 1.078 50 N HN 0.206 nan 8.380 nan 0.000 0.471 51 S N 1.014 116.558 115.700 -0.260 0.000 2.382 51 S HA -0.090 4.379 4.470 -0.002 0.000 0.228 51 S C -0.284 174.057 174.600 -0.432 0.000 1.027 51 S CA 0.998 58.884 58.200 -0.524 0.000 0.991 51 S CB -0.397 62.147 63.200 -1.093 0.000 0.823 51 S HN 0.586 nan 8.310 nan 0.000 0.469 52 Y N 0.080 120.451 120.300 0.118 0.000 2.446 52 Y HA 0.690 5.239 4.550 -0.001 0.000 0.345 52 Y C 0.201 176.245 175.900 0.240 0.000 0.984 52 Y CA -2.115 56.073 58.100 0.147 0.000 1.058 52 Y CB 0.673 39.210 38.460 0.129 0.000 1.220 52 Y HN 0.010 nan 8.280 nan 0.000 0.455 53 A N 3.553 126.567 122.820 0.323 0.000 2.386 53 A HA 0.735 5.054 4.320 -0.002 0.000 0.248 53 A C -0.863 176.901 177.584 0.300 0.000 1.082 53 A CA -0.028 52.109 52.037 0.167 0.000 0.789 53 A CB -0.273 18.764 19.000 0.060 0.000 1.025 53 A HN 0.710 nan 8.150 nan 0.000 0.490 54 F N -1.034 118.934 119.950 0.030 0.000 2.713 54 F HA 0.686 5.212 4.527 -0.001 0.000 0.311 54 F C -1.134 174.646 175.800 -0.033 0.000 1.141 54 F CA -1.233 56.778 58.000 0.017 0.000 0.939 54 F CB 1.345 40.369 39.000 0.040 0.000 1.325 54 F HN 0.541 nan 8.300 nan 0.000 0.453 55 V N 1.109 121.101 119.914 0.130 0.000 2.760 55 V HA 0.990 5.109 4.120 -0.002 0.000 0.309 55 V C -0.515 175.469 176.094 -0.184 0.000 1.077 55 V CA 0.389 62.643 62.300 -0.076 0.000 0.910 55 V CB 1.364 33.155 31.823 -0.053 0.000 1.008 55 V HN 1.614 nan 8.190 nan 0.000 0.424 56 G N 4.696 113.235 108.800 -0.435 0.000 2.489 56 G HA2 0.488 4.447 3.960 -0.002 0.000 0.305 56 G HA3 0.488 4.447 3.960 -0.002 0.000 0.305 56 G C -1.654 172.834 174.900 -0.688 0.000 1.311 56 G CA -0.905 43.729 45.100 -0.777 0.000 0.813 56 G HN 0.791 nan 8.290 nan 0.000 0.480 57 M N 0.608 119.964 119.600 -0.407 0.000 2.216 57 M HA 0.679 5.159 4.480 -0.002 0.000 0.356 57 M C 0.543 176.531 176.300 -0.521 0.000 1.205 57 M CA 0.869 55.989 55.300 -0.300 0.000 1.122 57 M CB 1.007 33.543 32.600 -0.107 0.000 1.571 57 M HN 1.310 nan 8.290 nan 0.000 0.464 58 G N 0.864 109.224 108.800 -0.734 0.000 2.428 58 G HA2 0.483 4.443 3.960 -0.002 0.000 0.305 58 G HA3 0.483 4.443 3.960 -0.002 0.000 0.305 58 G C -1.946 172.527 174.900 -0.713 0.000 1.260 58 G CA -0.481 43.862 45.100 -1.261 0.000 0.853 58 G HN 0.723 nan 8.290 nan 0.000 0.480 59 S N -1.426 113.994 115.700 -0.468 0.000 2.536 59 S HA 0.634 5.103 4.470 -0.002 0.000 0.298 59 S C 0.757 175.275 174.600 -0.137 0.000 1.083 59 S CA 0.530 58.617 58.200 -0.189 0.000 0.995 59 S CB 1.559 64.746 63.200 -0.022 0.000 1.058 59 S HN 1.439 nan 8.310 nan 0.000 0.488 60 T N 0.251 114.736 114.554 -0.114 0.000 3.176 60 T HA 0.292 4.641 4.350 -0.002 0.000 0.263 60 T C 0.050 174.727 174.700 -0.037 0.000 1.021 60 T CA -0.296 61.760 62.100 -0.074 0.000 0.905 60 T CB -0.098 68.712 68.868 -0.096 0.000 1.057 60 T HN 0.469 nan 8.240 nan 0.000 0.558 61 D N 1.867 122.247 120.400 -0.033 0.000 2.347 61 D HA 0.198 4.837 4.640 -0.002 0.000 0.215 61 D C 1.099 177.398 176.300 -0.001 0.000 0.976 61 D CA 0.297 54.285 54.000 -0.021 0.000 0.884 61 D CB 0.192 40.977 40.800 -0.025 0.000 0.915 61 D HN 0.723 nan 8.370 nan 0.000 0.526 62 I N -3.802 116.779 120.570 0.019 0.000 3.449 62 I HA 0.304 4.473 4.170 -0.002 0.000 0.294 62 I C 1.298 177.472 176.117 0.095 0.000 1.163 62 I CA -0.787 60.541 61.300 0.048 0.000 1.010 62 I CB 0.903 38.920 38.000 0.028 0.000 1.307 62 I HN -0.447 nan 8.210 nan 0.000 0.518 63 T N 0.502 115.133 114.554 0.129 0.000 2.746 63 T HA -0.027 4.323 4.350 -0.002 0.000 0.267 63 T C 0.821 175.599 174.700 0.131 0.000 1.039 63 T CA 1.360 63.524 62.100 0.107 0.000 1.142 63 T CB -0.259 68.660 68.868 0.086 0.000 0.866 63 T HN 0.619 nan 8.240 nan 0.000 0.444 64 S N 1.394 117.215 115.700 0.202 0.000 2.578 64 S HA 0.469 4.938 4.470 -0.002 0.000 0.301 64 S C -2.663 172.092 174.600 0.257 0.000 1.091 64 S CA -1.395 56.905 58.200 0.167 0.000 1.032 64 S CB 1.778 64.909 63.200 -0.115 0.000 1.064 64 S HN 0.138 nan 8.310 nan 0.000 0.508 65 P HA 0.150 nan 4.420 nan 0.000 0.268 65 P C -1.081 176.336 177.300 0.195 0.000 1.204 65 P CA -0.169 62.975 63.100 0.073 0.000 0.768 65 P CB 0.419 32.064 31.700 -0.092 0.000 0.842 66 V N 5.178 125.152 119.914 0.100 0.000 2.311 66 V HA 0.181 4.300 4.120 -0.002 0.000 0.275 66 V C 0.410 176.485 176.094 -0.031 0.000 1.022 66 V CA -0.604 61.760 62.300 0.107 0.000 0.830 66 V CB 1.043 32.884 31.823 0.030 0.000 1.012 66 V HN 0.422 nan 8.190 nan 0.000 0.452 67 L N 5.441 126.709 121.223 0.075 0.000 2.289 67 L HA 0.390 4.729 4.340 -0.002 0.000 0.285 67 L C 0.664 177.621 176.870 0.146 0.000 1.049 67 L CA -0.081 54.761 54.840 0.004 0.000 0.804 67 L CB 1.361 43.513 42.059 0.156 0.000 1.195 67 L HN 0.613 nan 8.230 nan 0.000 0.428 68 Y N 0.903 121.290 120.300 0.145 0.000 2.365 68 Y HA -0.006 4.543 4.550 -0.001 0.000 0.293 68 Y C 0.760 176.789 175.900 0.215 0.000 1.119 68 Y CA -0.753 57.452 58.100 0.175 0.000 1.203 68 Y CB -0.076 38.525 38.460 0.235 0.000 1.026 68 Y HN 0.664 nan 8.280 nan 0.000 0.549 69 D N -3.033 117.593 120.400 0.377 0.000 2.671 69 D HA 0.583 5.222 4.640 -0.002 0.000 0.273 69 D C -0.245 176.247 176.300 0.320 0.000 1.264 69 D CA -0.425 53.798 54.000 0.371 0.000 0.788 69 D CB 1.597 42.727 40.800 0.551 0.000 1.324 69 D HN 0.202 nan 8.370 nan 0.000 0.424 70 G N -1.480 107.523 108.800 0.339 0.000 2.313 70 G HA2 0.492 4.451 3.960 -0.002 0.000 0.296 70 G HA3 0.492 4.451 3.960 -0.002 0.000 0.296 70 G C -2.077 172.994 174.900 0.284 0.000 1.356 70 G CA -0.247 45.039 45.100 0.310 0.000 0.833 70 G HN 1.044 nan 8.290 nan 0.000 0.552 71 V N 0.879 120.958 119.914 0.276 0.000 2.789 71 V HA 0.738 4.858 4.120 -0.002 0.000 0.311 71 V C -0.489 175.725 176.094 0.201 0.000 1.073 71 V CA -0.509 61.919 62.300 0.214 0.000 0.921 71 V CB 1.724 33.688 31.823 0.235 0.000 1.009 71 V HN 1.347 nan 8.190 nan 0.000 0.426 72 N N 3.639 122.423 118.700 0.140 0.000 2.538 72 N HA 0.294 5.033 4.740 -0.002 0.000 0.292 72 N C 0.610 176.169 175.510 0.080 0.000 1.262 72 N CA -0.028 53.121 53.050 0.166 0.000 0.976 72 N CB 0.537 39.101 38.487 0.128 0.000 1.161 72 N HN 0.763 nan 8.380 nan 0.000 0.598 73 E N -1.247 118.994 120.200 0.069 0.000 2.482 73 E HA -0.037 4.313 4.350 -0.002 0.000 0.196 73 E C 0.304 176.867 176.600 -0.062 0.000 1.047 73 E CA 0.724 57.140 56.400 0.027 0.000 0.869 73 E CB -0.186 29.555 29.700 0.069 0.000 0.836 73 E HN 0.524 nan 8.360 nan 0.000 0.520 74 K N 0.015 120.313 120.400 -0.169 0.000 2.440 74 K HA 0.167 4.487 4.320 -0.002 0.000 0.206 74 K C 0.556 177.086 176.600 -0.117 0.000 1.025 74 K CA 0.337 56.502 56.287 -0.204 0.000 1.135 74 K CB 1.035 33.283 32.500 -0.421 0.000 0.856 74 K HN 0.299 nan 8.250 nan 0.000 0.502 75 G N 1.685 110.454 108.800 -0.052 0.000 2.176 75 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.253 75 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.253 75 G C -0.149 174.751 174.900 0.000 0.000 0.979 75 G CA -0.146 44.951 45.100 -0.005 0.000 0.641 75 G HN 0.244 nan 8.290 nan 0.000 0.530 76 L N 1.421 122.628 121.223 -0.026 0.000 2.410 76 L HA 0.745 5.084 4.340 -0.002 0.000 0.273 76 L C 0.568 177.466 176.870 0.047 0.000 1.144 76 L CA 0.194 55.032 54.840 -0.004 0.000 0.863 76 L CB 0.452 42.487 42.059 -0.041 0.000 1.140 76 L HN 0.269 nan 8.230 nan 0.000 0.463 77 M N 4.240 123.867 119.600 0.045 0.000 2.598 77 M HA 0.798 5.277 4.480 -0.002 0.000 0.317 77 M C 0.165 176.383 176.300 -0.136 0.000 1.179 77 M CA -0.498 54.808 55.300 0.010 0.000 0.936 77 M CB 2.195 34.809 32.600 0.023 0.000 1.713 77 M HN 0.739 nan 8.290 nan 0.000 0.460 78 G N 0.632 109.278 108.800 -0.257 0.000 2.506 78 G HA2 0.836 4.795 3.960 -0.002 0.000 0.292 78 G HA3 0.836 4.795 3.960 -0.002 0.000 0.292 78 G C -2.465 172.186 174.900 -0.414 0.000 1.425 78 G CA -0.427 44.293 45.100 -0.634 0.000 0.788 78 G HN 0.956 nan 8.290 nan 0.000 0.490 79 A N -0.362 122.178 122.820 -0.467 0.000 2.604 79 A HA 0.794 5.114 4.320 -0.002 0.000 0.295 79 A C -0.500 177.059 177.584 -0.042 0.000 1.067 79 A CA -0.341 51.686 52.037 -0.017 0.000 0.683 79 A CB 1.424 20.612 19.000 0.313 0.000 1.281 79 A HN 1.752 nan 8.150 nan 0.000 0.407 80 M N 0.825 120.485 119.600 0.099 0.000 2.336 80 M HA 0.899 5.378 4.480 -0.002 0.000 0.342 80 M C -1.549 174.769 176.300 0.031 0.000 1.128 80 M CA -0.478 54.831 55.300 0.014 0.000 1.016 80 M CB 1.050 33.727 32.600 0.128 0.000 1.665 80 M HN 0.417 nan 8.290 nan 0.000 0.445 81 L N 1.914 123.143 121.223 0.010 0.000 2.327 81 L HA 0.586 4.925 4.340 -0.002 0.000 0.258 81 L C -0.883 176.176 176.870 0.315 0.000 1.024 81 L CA -0.485 54.455 54.840 0.168 0.000 0.825 81 L CB 1.848 44.007 42.059 0.166 0.000 1.386 81 L HN 0.577 nan 8.230 nan 0.000 0.417 82 Y N 0.591 120.995 120.300 0.173 0.000 2.426 82 Y HA 0.129 4.678 4.550 -0.002 0.000 0.344 82 Y C -0.363 175.643 175.900 0.176 0.000 1.256 82 Y CA 0.699 58.911 58.100 0.186 0.000 1.451 82 Y CB 0.459 39.034 38.460 0.191 0.000 1.342 82 Y HN 0.424 nan 8.280 nan 0.000 0.600 83 Y N 2.152 122.365 120.300 -0.145 0.000 2.810 83 Y HA 0.530 5.079 4.550 -0.001 0.000 0.272 83 Y C -0.436 175.398 175.900 -0.109 0.000 0.938 83 Y CA -1.135 56.802 58.100 -0.272 0.000 1.129 83 Y CB -0.347 37.854 38.460 -0.433 0.000 1.192 83 Y HN 0.651 nan 8.280 nan 0.000 0.630 84 A N 1.055 123.879 122.820 0.007 0.000 2.477 84 A HA 0.440 4.759 4.320 -0.002 0.000 0.246 84 A C 1.403 178.935 177.584 -0.087 0.000 1.078 84 A CA 1.166 53.181 52.037 -0.036 0.000 0.770 84 A CB -0.206 18.873 19.000 0.132 0.000 1.011 84 A HN 1.519 nan 8.150 nan 0.000 0.494 85 T N -1.204 113.236 114.554 -0.191 0.000 6.974 85 T HA -0.276 4.073 4.350 -0.002 0.000 0.287 85 T C 0.548 174.892 174.700 -0.592 0.000 2.146 85 T CA 2.371 64.270 62.100 -0.334 0.000 3.451 85 T CB -2.455 66.213 68.868 -0.333 0.000 1.630 85 T HN 0.847 nan 8.240 nan 0.000 1.173 86 F N 1.725 121.346 119.950 -0.549 0.000 2.557 86 F HA 0.730 5.256 4.527 -0.002 0.000 0.278 86 F C 1.935 177.415 175.800 -0.534 0.000 1.051 86 F CA 0.056 57.639 58.000 -0.694 0.000 1.357 86 F CB -0.086 38.103 39.000 -1.351 0.000 1.104 86 F HN 0.511 nan 8.300 nan 0.000 0.654 87 A N 0.979 123.608 122.820 -0.318 0.000 2.546 87 A HA 0.394 4.713 4.320 -0.002 0.000 0.243 87 A C 0.354 177.694 177.584 -0.406 0.000 1.063 87 A CA 0.833 52.774 52.037 -0.161 0.000 0.757 87 A CB -0.487 18.432 19.000 -0.134 0.000 0.991 87 A HN 0.250 nan 8.150 nan 0.000 0.503 88 T N 1.689 116.024 114.554 -0.366 0.000 2.916 88 T HA 0.669 5.018 4.350 -0.002 0.000 0.298 88 T C -1.044 173.511 174.700 -0.240 0.000 1.031 88 T CA -0.519 61.359 62.100 -0.369 0.000 0.993 88 T CB 0.522 69.303 68.868 -0.146 0.000 1.045 88 T HN 0.456 nan 8.240 nan 0.000 0.454 89 Y N 1.438 121.788 120.300 0.084 0.000 2.650 89 Y HA 0.849 5.399 4.550 -0.001 0.000 0.331 89 Y C 0.578 176.520 175.900 0.070 0.000 1.082 89 Y CA -1.411 56.743 58.100 0.090 0.000 1.171 89 Y CB 1.438 39.954 38.460 0.093 0.000 1.326 89 Y HN 1.020 nan 8.280 nan 0.000 0.513 90 A N 0.056 123.027 122.820 0.253 0.000 2.330 90 A HA 0.515 4.834 4.320 -0.002 0.000 0.329 90 A C 0.084 177.743 177.584 0.125 0.000 1.135 90 A CA -0.543 51.584 52.037 0.149 0.000 0.817 90 A CB 0.540 19.614 19.000 0.122 0.000 1.269 90 A HN 0.783 nan 8.150 nan 0.000 0.469 91 D N 0.108 120.563 120.400 0.090 0.000 2.249 91 D HA 0.058 4.697 4.640 -0.002 0.000 0.205 91 D C -0.083 176.254 176.300 0.062 0.000 0.962 91 D CA 1.173 55.218 54.000 0.074 0.000 0.860 91 D CB 0.427 41.262 40.800 0.059 0.000 0.955 91 D HN 0.629 nan 8.370 nan 0.000 0.505 92 E N 0.603 120.840 120.200 0.061 0.000 2.367 92 E HA 0.348 4.697 4.350 -0.002 0.000 0.273 92 E C -2.636 174.000 176.600 0.060 0.000 0.903 92 E CA -1.962 54.470 56.400 0.053 0.000 0.764 92 E CB 2.069 31.795 29.700 0.043 0.000 1.252 92 E HN -0.126 nan 8.360 nan 0.000 0.446 93 P HA 0.057 nan 4.420 nan 0.000 0.269 93 P C -0.423 176.911 177.300 0.056 0.000 1.209 93 P CA -0.057 63.082 63.100 0.066 0.000 0.776 93 P CB 0.568 32.308 31.700 0.067 0.000 0.876 94 K N 2.284 122.719 120.400 0.059 0.000 2.414 94 K HA 0.036 4.355 4.320 -0.002 0.000 0.272 94 K C 0.855 177.476 176.600 0.037 0.000 0.993 94 K CA -0.467 55.847 56.287 0.046 0.000 0.964 94 K CB 0.192 32.719 32.500 0.045 0.000 0.925 94 K HN 0.429 nan 8.250 nan 0.000 0.487 95 K N 1.278 121.694 120.400 0.028 0.000 2.530 95 K HA -0.108 4.211 4.320 -0.002 0.000 0.280 95 K C 0.675 177.284 176.600 0.014 0.000 1.004 95 K CA 1.063 57.362 56.287 0.020 0.000 1.071 95 K CB -0.355 32.154 32.500 0.016 0.000 0.876 95 K HN 0.896 nan 8.250 nan 0.000 0.487 96 G N 1.562 110.369 108.800 0.011 0.000 2.143 96 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.249 96 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.249 96 G C 0.087 174.985 174.900 -0.003 0.000 0.981 96 G CA 0.715 45.815 45.100 -0.000 0.000 0.665 96 G HN 1.292 nan 8.290 nan 0.000 0.528 97 T N -2.710 111.855 114.554 0.018 0.000 2.865 97 T HA 0.806 5.155 4.350 -0.002 0.000 0.294 97 T C -0.234 174.511 174.700 0.075 0.000 1.119 97 T CA -0.104 62.017 62.100 0.034 0.000 1.007 97 T CB 2.335 71.234 68.868 0.051 0.000 1.225 97 T HN 1.121 nan 8.240 nan 0.000 0.515 98 R N 0.030 120.619 120.500 0.148 0.000 2.892 98 R HA 0.786 5.125 4.340 -0.002 0.000 0.265 98 R C 0.250 176.659 176.300 0.181 0.000 1.025 98 R CA -1.112 55.083 56.100 0.157 0.000 0.982 98 R CB 1.119 31.504 30.300 0.141 0.000 1.185 98 R HN 0.863 nan 8.270 nan 0.000 0.484 99 G N 1.143 109.995 108.800 0.088 0.000 2.467 99 G HA2 0.425 4.384 3.960 -0.002 0.000 0.257 99 G HA3 0.425 4.384 3.960 -0.002 0.000 0.257 99 G C -0.805 174.072 174.900 -0.039 0.000 1.227 99 G CA -0.829 44.297 45.100 0.044 0.000 0.835 99 G HN 0.617 nan 8.290 nan 0.000 0.556 100 I N 0.917 121.443 120.570 -0.073 0.000 2.686 100 I HA 0.312 4.481 4.170 -0.002 0.000 0.295 100 I C -0.794 175.271 176.117 -0.087 0.000 1.114 100 I CA -1.182 60.025 61.300 -0.154 0.000 1.038 100 I CB 2.190 39.971 38.000 -0.363 0.000 1.238 100 I HN 0.445 nan 8.210 nan 0.000 0.420 101 N N 7.361 126.043 118.700 -0.029 0.000 2.497 101 N HA 0.238 4.977 4.740 -0.002 0.000 0.271 101 N C -2.068 173.380 175.510 -0.102 0.000 1.142 101 N CA -1.458 51.549 53.050 -0.073 0.000 0.965 101 N CB 1.868 40.323 38.487 -0.053 0.000 1.077 101 N HN 0.356 nan 8.380 nan 0.000 0.462 102 P HA -0.152 nan 4.420 nan 0.000 0.218 102 P C 1.220 178.565 177.300 0.076 0.000 1.146 102 P CA 0.998 64.049 63.100 -0.082 0.000 0.813 102 P CB 0.167 31.693 31.700 -0.290 0.000 0.778 103 V N -6.238 113.649 119.914 -0.044 0.000 3.623 103 V HA 0.031 4.150 4.120 -0.002 0.000 0.271 103 V C 1.158 177.255 176.094 0.004 0.000 1.248 103 V CA 1.095 63.380 62.300 -0.026 0.000 1.156 103 V CB -1.529 30.207 31.823 -0.146 0.000 0.870 103 V HN -0.011 nan 8.190 nan 0.000 0.453 104 Y N -0.443 119.870 120.300 0.022 0.000 2.458 104 Y HA 0.434 4.983 4.550 -0.001 0.000 0.256 104 Y C 2.168 178.046 175.900 -0.037 0.000 1.159 104 Y CA -0.402 57.695 58.100 -0.006 0.000 1.261 104 Y CB 0.106 38.534 38.460 -0.053 0.000 1.119 104 Y HN 0.104 nan 8.280 nan 0.000 0.524 105 V N -0.147 119.829 119.914 0.104 0.000 2.295 105 V HA -0.294 3.825 4.120 -0.002 0.000 0.246 105 V C 2.202 178.318 176.094 0.035 0.000 1.049 105 V CA 1.516 63.789 62.300 -0.046 0.000 1.024 105 V CB -0.397 31.203 31.823 -0.372 0.000 0.648 105 V HN 0.245 nan 8.190 nan 0.000 0.447 106 I N 0.065 120.719 120.570 0.140 0.000 2.226 106 I HA -0.172 3.997 4.170 -0.002 0.000 0.245 106 I C 2.604 178.715 176.117 -0.009 0.000 1.100 106 I CA 1.588 62.978 61.300 0.149 0.000 1.374 106 I CB -1.462 36.645 38.000 0.177 0.000 1.057 106 I HN 0.280 nan 8.210 nan 0.000 0.413 107 S N 0.379 116.107 115.700 0.046 0.000 2.356 107 S HA -0.185 4.284 4.470 -0.002 0.000 0.223 107 S C 1.910 176.423 174.600 -0.145 0.000 1.032 107 S CA 1.110 59.306 58.200 -0.008 0.000 1.005 107 S CB -0.135 63.212 63.200 0.247 0.000 0.867 107 S HN 0.459 nan 8.310 nan 0.000 0.449 108 Q N 0.426 120.190 119.800 -0.060 0.000 2.079 108 Q HA -0.002 4.338 4.340 -0.002 0.000 0.200 108 Q C 2.438 178.382 176.000 -0.094 0.000 0.974 108 Q CA 0.988 56.747 55.803 -0.072 0.000 0.840 108 Q CB -0.648 28.037 28.738 -0.088 0.000 0.898 108 Q HN 0.423 nan 8.270 nan 0.000 0.430 109 V N 1.199 121.048 119.914 -0.109 0.000 2.323 109 V HA -0.200 3.920 4.120 -0.002 0.000 0.244 109 V C 2.438 178.426 176.094 -0.176 0.000 1.041 109 V CA 1.151 63.361 62.300 -0.151 0.000 1.025 109 V CB -0.560 31.113 31.823 -0.249 0.000 0.656 109 V HN 0.261 nan 8.190 nan 0.000 0.451 110 L N 0.563 121.621 121.223 -0.275 0.000 2.127 110 L HA -0.116 4.223 4.340 -0.002 0.000 0.211 110 L C 2.480 179.116 176.870 -0.390 0.000 1.089 110 L CA 1.686 56.273 54.840 -0.422 0.000 0.757 110 L CB -1.024 40.548 42.059 -0.812 0.000 0.899 110 L HN 0.503 nan 8.230 nan 0.000 0.434 111 G N -0.677 107.868 108.800 -0.425 0.000 2.534 111 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.217 111 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.217 111 G C 0.953 175.919 174.900 0.110 0.000 1.128 111 G CA 0.583 45.716 45.100 0.054 0.000 0.784 111 G HN 0.475 nan 8.290 nan 0.000 0.542 112 N N -2.121 116.636 118.700 0.096 0.000 2.036 112 N HA 0.190 4.929 4.740 -0.002 0.000 0.228 112 N C -0.713 174.905 175.510 0.180 0.000 1.368 112 N CA -0.329 52.748 53.050 0.045 0.000 0.846 112 N CB 1.170 39.646 38.487 -0.019 0.000 1.145 112 N HN 0.126 nan 8.380 nan 0.000 0.502 113 C N -0.371 119.047 119.300 0.196 0.000 2.614 113 C HA 0.536 4.995 4.460 -0.002 0.000 0.320 113 C C 1.557 176.553 174.990 0.010 0.000 1.200 113 C CA -0.614 58.447 59.018 0.072 0.000 1.700 113 C CB 1.788 29.464 27.740 -0.107 0.000 2.275 113 C HN 0.022 nan 8.230 nan 0.000 0.492 114 V N 0.694 120.580 119.914 -0.048 0.000 2.854 114 V HA 0.122 4.241 4.120 -0.002 0.000 0.236 114 V C 1.165 177.200 176.094 -0.098 0.000 1.157 114 V CA 1.066 63.287 62.300 -0.132 0.000 1.187 114 V CB -0.133 31.615 31.823 -0.125 0.000 0.949 114 V HN 0.967 nan 8.190 nan 0.000 0.488 115 T N -1.295 113.212 114.554 -0.079 0.000 2.936 115 T HA 0.418 4.767 4.350 -0.002 0.000 0.282 115 T C 1.120 175.765 174.700 -0.092 0.000 1.003 115 T CA 0.258 62.317 62.100 -0.069 0.000 1.005 115 T CB 1.788 70.625 68.868 -0.051 0.000 1.097 115 T HN 0.202 nan 8.240 nan 0.000 0.532 116 V N -1.142 118.729 119.914 -0.071 0.000 2.515 116 V HA -0.042 4.077 4.120 -0.002 0.000 0.250 116 V C 1.890 177.928 176.094 -0.094 0.000 1.058 116 V CA 1.643 63.892 62.300 -0.085 0.000 1.064 116 V CB -1.085 30.718 31.823 -0.034 0.000 0.675 116 V HN 0.775 nan 8.190 nan 0.000 0.461 117 D N 0.830 121.189 120.400 -0.068 0.000 2.178 117 D HA -0.137 4.502 4.640 -0.002 0.000 0.201 117 D C 1.913 178.164 176.300 -0.082 0.000 0.980 117 D CA 1.630 55.591 54.000 -0.064 0.000 0.842 117 D CB -0.342 40.431 40.800 -0.045 0.000 0.948 117 D HN 0.487 nan 8.370 nan 0.000 0.472 118 D N -0.019 120.328 120.400 -0.089 0.000 2.117 118 D HA -0.100 4.539 4.640 -0.002 0.000 0.197 118 D C 2.303 178.517 176.300 -0.142 0.000 0.987 118 D CA 0.429 54.373 54.000 -0.094 0.000 0.829 118 D CB -0.238 40.517 40.800 -0.075 0.000 0.961 118 D HN 0.077 nan 8.370 nan 0.000 0.460 119 V N 1.200 120.988 119.914 -0.210 0.000 2.287 119 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 119 V C 2.531 178.491 176.094 -0.224 0.000 1.053 119 V CA 1.241 63.345 62.300 -0.326 0.000 1.027 119 V CB -0.411 31.065 31.823 -0.578 0.000 0.646 119 V HN 0.174 nan 8.190 nan 0.000 0.447 120 I N 0.070 120.545 120.570 -0.158 0.000 2.226 120 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 120 I C 2.625 178.683 176.117 -0.100 0.000 1.100 120 I CA 1.828 63.065 61.300 -0.104 0.000 1.374 120 I CB -0.359 37.598 38.000 -0.071 0.000 1.057 120 I HN 0.363 nan 8.210 nan 0.000 0.413 121 E N 1.617 121.756 120.200 -0.102 0.000 2.058 121 E HA -0.295 4.054 4.350 -0.002 0.000 0.194 121 E C 2.041 178.557 176.600 -0.140 0.000 0.997 121 E CA 1.660 57.999 56.400 -0.103 0.000 0.801 121 E CB -0.109 29.539 29.700 -0.086 0.000 0.746 121 E HN 0.094 nan 8.360 nan 0.000 0.450 122 K N 0.458 120.768 120.400 -0.151 0.000 2.032 122 K HA -0.082 4.237 4.320 -0.002 0.000 0.209 122 K C 2.064 178.517 176.600 -0.245 0.000 1.048 122 K CA 1.718 57.893 56.287 -0.187 0.000 0.927 122 K CB -0.671 31.754 32.500 -0.126 0.000 0.712 122 K HN 0.318 nan 8.250 nan 0.000 0.441 123 L N 0.818 121.958 121.223 -0.139 0.000 2.353 123 L HA -0.123 4.216 4.340 -0.002 0.000 0.220 123 L C 2.128 178.940 176.870 -0.096 0.000 1.133 123 L CA 1.526 56.330 54.840 -0.061 0.000 0.798 123 L CB -0.879 41.171 42.059 -0.015 0.000 0.922 123 L HN 0.437 nan 8.230 nan 0.000 0.445 124 T N -3.831 110.641 114.554 -0.136 0.000 2.962 124 T HA -0.127 4.223 4.350 -0.002 0.000 0.270 124 T C 1.902 176.495 174.700 -0.177 0.000 1.088 124 T CA 1.090 63.121 62.100 -0.115 0.000 1.127 124 T CB -0.324 68.488 68.868 -0.093 0.000 0.883 124 T HN 0.433 nan 8.240 nan 0.000 0.493 125 S N -0.465 115.017 115.700 -0.365 0.000 2.561 125 S HA 0.169 4.638 4.470 -0.002 0.000 0.225 125 S C -0.194 174.136 174.600 -0.450 0.000 0.977 125 S CA -0.538 57.370 58.200 -0.486 0.000 0.926 125 S CB -0.566 62.224 63.200 -0.682 0.000 0.769 125 S HN 0.597 nan 8.310 nan 0.000 0.533 126 Y N 0.707 120.997 120.300 -0.016 0.000 2.536 126 Y HA 0.640 5.189 4.550 -0.002 0.000 0.347 126 Y C 0.124 176.031 175.900 0.012 0.000 1.000 126 Y CA -1.635 56.461 58.100 -0.007 0.000 1.051 126 Y CB 1.345 39.793 38.460 -0.019 0.000 1.259 126 Y HN -0.145 nan 8.280 nan 0.000 0.468 127 T N 3.344 118.027 114.554 0.215 0.000 2.792 127 T HA 0.449 4.798 4.350 -0.002 0.000 0.280 127 T C -0.643 174.130 174.700 0.121 0.000 0.990 127 T CA -0.622 61.566 62.100 0.147 0.000 0.960 127 T CB 0.572 69.508 68.868 0.114 0.000 0.939 127 T HN 0.223 nan 8.240 nan 0.000 0.439 128 L N 4.007 125.306 121.223 0.127 0.000 2.410 128 L HA 0.342 4.682 4.340 -0.002 0.000 0.273 128 L C 0.014 176.920 176.870 0.059 0.000 1.144 128 L CA 0.374 55.246 54.840 0.054 0.000 0.863 128 L CB 0.001 42.118 42.059 0.097 0.000 1.140 128 L HN 0.452 nan 8.230 nan 0.000 0.463 129 L N 3.153 124.357 121.223 -0.032 0.000 2.334 129 L HA 0.431 4.770 4.340 -0.002 0.000 0.270 129 L C 0.690 177.554 176.870 -0.010 0.000 1.018 129 L CA -0.814 54.042 54.840 0.026 0.000 0.811 129 L CB 0.976 43.050 42.059 0.025 0.000 1.271 129 L HN 0.496 nan 8.230 nan 0.000 0.443 130 N N 1.928 120.703 118.700 0.125 0.000 3.115 130 N HA -0.022 4.717 4.740 -0.002 0.000 0.305 130 N C -0.280 175.283 175.510 0.087 0.000 1.305 130 N CA 0.302 53.455 53.050 0.173 0.000 1.154 130 N CB -0.015 38.587 38.487 0.192 0.000 1.454 130 N HN 0.530 nan 8.380 nan 0.000 0.551 131 E N 0.512 120.721 120.200 0.015 0.000 2.167 131 E HA 0.402 4.751 4.350 -0.002 0.000 0.284 131 E C -0.336 176.260 176.600 -0.007 0.000 1.016 131 E CA -0.567 55.837 56.400 0.006 0.000 0.817 131 E CB 0.955 30.647 29.700 -0.013 0.000 1.080 131 E HN 0.296 nan 8.360 nan 0.000 0.397 132 A N 4.393 127.226 122.820 0.021 0.000 2.275 132 A HA 0.437 4.756 4.320 -0.002 0.000 0.282 132 A C -0.199 177.357 177.584 -0.047 0.000 1.275 132 A CA -0.229 51.813 52.037 0.008 0.000 0.842 132 A CB 0.341 19.377 19.000 0.060 0.000 1.280 132 A HN 0.879 nan 8.150 nan 0.000 0.508 133 N N -3.009 115.644 118.700 -0.079 0.000 2.708 133 N HA 0.372 5.111 4.740 -0.002 0.000 0.257 133 N C -0.021 175.439 175.510 -0.085 0.000 1.373 133 N CA -0.199 52.791 53.050 -0.100 0.000 0.843 133 N CB 0.854 39.246 38.487 -0.159 0.000 1.503 133 N HN 0.624 nan 8.380 nan 0.000 0.504 134 I N -1.951 118.582 120.570 -0.062 0.000 3.111 134 I HA 0.164 4.333 4.170 -0.002 0.000 0.272 134 I C 0.832 176.920 176.117 -0.048 0.000 1.268 134 I CA 0.465 61.742 61.300 -0.039 0.000 1.467 134 I CB -0.279 37.710 38.000 -0.018 0.000 1.087 134 I HN 0.502 nan 8.210 nan 0.000 0.467 135 I N 1.071 121.596 120.570 -0.076 0.000 2.286 135 I HA -0.184 3.985 4.170 -0.002 0.000 0.245 135 I C 2.186 178.254 176.117 -0.080 0.000 1.104 135 I CA 1.538 62.799 61.300 -0.064 0.000 1.397 135 I CB -0.085 37.875 38.000 -0.068 0.000 1.072 135 I HN 0.261 nan 8.210 nan 0.000 0.417 136 L N -0.948 120.161 121.223 -0.190 0.000 2.537 136 L HA 0.364 4.703 4.340 -0.002 0.000 0.224 136 L C 1.667 178.382 176.870 -0.258 0.000 1.065 136 L CA 0.660 55.309 54.840 -0.318 0.000 0.860 136 L CB 0.050 41.632 42.059 -0.796 0.000 1.086 136 L HN 0.408 nan 8.230 nan 0.000 0.482 137 G N 1.186 109.884 108.800 -0.169 0.000 2.175 137 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.244 137 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.244 137 G C 0.102 175.088 174.900 0.144 0.000 0.982 137 G CA 0.316 45.432 45.100 0.027 0.000 0.641 137 G HN 0.365 nan 8.290 nan 0.000 0.527 138 F N -2.312 117.681 119.950 0.072 0.000 2.686 138 F HA 0.836 5.362 4.527 -0.001 0.000 0.311 138 F C -0.193 175.658 175.800 0.086 0.000 1.128 138 F CA -1.626 56.420 58.000 0.078 0.000 0.946 138 F CB 0.860 39.913 39.000 0.089 0.000 1.336 138 F HN 0.676 nan 8.300 nan 0.000 0.457 139 A N 2.907 125.904 122.820 0.295 0.000 2.350 139 A HA 0.629 4.948 4.320 -0.002 0.000 0.293 139 A C -2.522 175.313 177.584 0.418 0.000 1.231 139 A CA -1.563 50.604 52.037 0.217 0.000 0.883 139 A CB -0.661 18.467 19.000 0.214 0.000 1.133 139 A HN 0.524 nan 8.150 nan 0.000 0.533 140 P HA 0.237 nan 4.420 nan 0.000 0.275 140 P C -2.879 174.530 177.300 0.182 0.000 1.228 140 P CA -1.468 61.830 63.100 0.331 0.000 0.786 140 P CB 0.466 32.309 31.700 0.239 0.000 0.927 141 P HA 0.260 nan 4.420 nan 0.000 0.276 141 P C -0.735 176.459 177.300 -0.178 0.000 1.264 141 P CA 0.339 63.353 63.100 -0.143 0.000 0.769 141 P CB 0.597 32.122 31.700 -0.291 0.000 0.840 142 L N 4.341 125.630 121.223 0.110 0.000 2.350 142 L HA 0.605 4.944 4.340 -0.002 0.000 0.260 142 L C 0.619 177.466 176.870 -0.039 0.000 1.015 142 L CA -0.939 53.895 54.840 -0.010 0.000 0.821 142 L CB 2.222 44.198 42.059 -0.139 0.000 1.370 142 L HN 0.575 nan 8.230 nan 0.000 0.416 143 H N -1.193 117.609 119.070 -0.447 0.000 2.941 143 H HA 0.708 5.263 4.556 -0.002 0.000 0.344 143 H C -1.886 173.013 175.328 -0.716 0.000 1.235 143 H CA -1.015 54.675 56.048 -0.596 0.000 1.149 143 H CB 2.006 31.331 29.762 -0.728 0.000 1.885 143 H HN 0.359 nan 8.280 nan 0.000 0.558 144 Y N -0.371 119.871 120.300 -0.096 0.000 2.492 144 Y HA 0.417 4.966 4.550 -0.001 0.000 0.346 144 Y C -0.145 175.554 175.900 -0.334 0.000 0.997 144 Y CA -0.905 57.073 58.100 -0.203 0.000 1.025 144 Y CB 2.786 41.233 38.460 -0.022 0.000 1.263 144 Y HN 0.819 nan 8.280 nan 0.000 0.454 145 T N 2.963 117.272 114.554 -0.408 0.000 2.863 145 T HA 0.797 5.146 4.350 -0.002 0.000 0.285 145 T C -1.553 172.660 174.700 -0.812 0.000 1.009 145 T CA -0.463 61.392 62.100 -0.409 0.000 0.989 145 T CB 0.361 69.070 68.868 -0.266 0.000 1.004 145 T HN 0.386 nan 8.240 nan 0.000 0.455 146 F N 1.453 121.283 119.950 -0.200 0.000 2.588 146 F HA 0.619 5.145 4.527 -0.002 0.000 0.310 146 F C 0.284 175.950 175.800 -0.222 0.000 1.082 146 F CA -0.723 57.130 58.000 -0.245 0.000 0.929 146 F CB 2.917 41.828 39.000 -0.149 0.000 1.254 146 F HN 0.409 nan 8.300 nan 0.000 0.455 147 T N 1.349 115.874 114.554 -0.049 0.000 2.928 147 T HA 0.386 4.735 4.350 -0.002 0.000 0.296 147 T C -1.099 173.604 174.700 0.006 0.000 1.000 147 T CA -0.889 61.196 62.100 -0.026 0.000 0.989 147 T CB 1.420 70.262 68.868 -0.044 0.000 1.005 147 T HN 0.590 nan 8.240 nan 0.000 0.442 148 D N 1.849 122.255 120.400 0.010 0.000 2.529 148 D HA 0.574 5.213 4.640 -0.002 0.000 0.273 148 D C 1.462 177.765 176.300 0.005 0.000 1.197 148 D CA -0.771 53.229 54.000 -0.000 0.000 1.070 148 D CB 0.326 41.114 40.800 -0.020 0.000 1.134 148 D HN 0.414 nan 8.370 nan 0.000 0.590 149 A N -0.442 122.376 122.820 -0.004 0.000 2.067 149 A HA -0.082 4.237 4.320 -0.002 0.000 0.219 149 A C 1.970 179.558 177.584 0.006 0.000 1.158 149 A CA 1.811 53.851 52.037 0.004 0.000 0.661 149 A CB -1.100 17.896 19.000 -0.007 0.000 0.801 149 A HN 0.590 nan 8.150 nan 0.000 0.452 150 S N -1.925 113.775 115.700 0.000 0.000 2.489 150 S HA 0.321 4.790 4.470 -0.002 0.000 0.228 150 S C 1.510 176.115 174.600 0.007 0.000 0.995 150 S CA 1.241 59.442 58.200 0.002 0.000 0.934 150 S CB -0.285 62.913 63.200 -0.003 0.000 0.771 150 S HN 1.871 nan 8.310 nan 0.000 0.522 151 G N 0.573 109.381 108.800 0.013 0.000 2.176 151 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.232 151 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.232 151 G C -0.192 174.718 174.900 0.016 0.000 0.986 151 G CA 0.135 45.246 45.100 0.019 0.000 0.643 151 G HN 0.672 nan 8.290 nan 0.000 0.522 152 E N 1.036 121.241 120.200 0.009 0.000 2.376 152 E HA 0.487 4.836 4.350 -0.002 0.000 0.266 152 E C -0.105 176.499 176.600 0.007 0.000 1.009 152 E CA 0.249 56.653 56.400 0.006 0.000 0.902 152 E CB 0.340 30.041 29.700 0.000 0.000 0.972 152 E HN 0.230 nan 8.360 nan 0.000 0.439 153 S N 3.828 119.530 115.700 0.003 0.000 2.532 153 S HA 0.590 5.059 4.470 -0.002 0.000 0.301 153 S C -0.301 174.288 174.600 -0.018 0.000 1.083 153 S CA -0.802 57.394 58.200 -0.006 0.000 1.025 153 S CB 0.969 64.162 63.200 -0.012 0.000 1.056 153 S HN 0.537 nan 8.310 nan 0.000 0.494 154 I N -1.299 119.271 120.570 -0.001 0.000 2.934 154 I HA 0.883 5.053 4.170 -0.002 0.000 0.306 154 I C -1.383 174.727 176.117 -0.012 0.000 1.110 154 I CA -1.190 60.109 61.300 -0.002 0.000 1.019 154 I CB 1.901 39.929 38.000 0.046 0.000 1.227 154 I HN 0.301 nan 8.210 nan 0.000 0.434 155 V N 4.411 124.309 119.914 -0.027 0.000 2.656 155 V HA 0.543 4.662 4.120 -0.002 0.000 0.307 155 V C -0.397 175.788 176.094 0.151 0.000 1.051 155 V CA -0.393 61.908 62.300 0.002 0.000 0.893 155 V CB 2.035 33.774 31.823 -0.140 0.000 0.999 155 V HN 0.546 nan 8.190 nan 0.000 0.426 156 I N 3.755 124.440 120.570 0.192 0.000 2.447 156 I HA 0.489 4.658 4.170 -0.002 0.000 0.287 156 I C -0.351 175.930 176.117 0.272 0.000 1.023 156 I CA -0.210 61.232 61.300 0.237 0.000 1.083 156 I CB 1.873 40.050 38.000 0.295 0.000 1.245 156 I HN 0.593 nan 8.210 nan 0.000 0.434 157 E N 7.789 128.133 120.200 0.241 0.000 2.218 157 E HA 0.325 4.674 4.350 -0.002 0.000 0.263 157 E C -2.476 174.317 176.600 0.321 0.000 0.879 157 E CA -1.870 54.652 56.400 0.204 0.000 0.762 157 E CB 2.124 31.926 29.700 0.171 0.000 1.166 157 E HN 0.226 nan 8.360 nan 0.000 0.415 158 P HA 0.150 nan 4.420 nan 0.000 0.256 158 P C -0.922 176.582 177.300 0.341 0.000 1.689 158 P CA -0.246 63.081 63.100 0.378 0.000 1.124 158 P CB 0.460 32.449 31.700 0.482 0.000 1.766 159 D N 1.505 122.087 120.400 0.303 0.000 2.432 159 D HA 0.125 4.764 4.640 -0.002 0.000 0.258 159 D C 1.421 177.807 176.300 0.144 0.000 1.146 159 D CA -0.574 53.585 54.000 0.265 0.000 1.015 159 D CB 1.394 42.364 40.800 0.282 0.000 1.107 159 D HN 0.095 nan 8.370 nan 0.000 0.529 160 K N -0.386 120.070 120.400 0.093 0.000 2.103 160 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 160 K C 1.425 178.060 176.600 0.058 0.000 1.048 160 K CA 1.437 57.747 56.287 0.039 0.000 0.930 160 K CB -0.062 32.438 32.500 -0.002 0.000 0.716 160 K HN 0.525 nan 8.250 nan 0.000 0.444 161 T N -2.359 112.244 114.554 0.081 0.000 3.148 161 T HA 0.273 4.623 4.350 -0.002 0.000 0.253 161 T C 0.729 175.479 174.700 0.083 0.000 1.134 161 T CA 0.215 62.360 62.100 0.075 0.000 1.051 161 T CB 0.333 69.248 68.868 0.079 0.000 0.959 161 T HN 0.391 nan 8.240 nan 0.000 0.525 162 G N 1.104 109.965 108.800 0.102 0.000 2.384 162 G HA2 0.093 4.052 3.960 -0.002 0.000 0.668 162 G HA3 0.093 4.052 3.960 -0.002 0.000 0.668 162 G C -1.064 173.917 174.900 0.136 0.000 1.280 162 G CA -0.868 44.298 45.100 0.110 0.000 0.992 162 G HN 0.270 nan 8.290 nan 0.000 0.512 163 I N 1.350 121.997 120.570 0.129 0.000 2.598 163 I HA 0.255 4.424 4.170 -0.002 0.000 0.284 163 I C 0.859 177.032 176.117 0.093 0.000 1.140 163 I CA 0.589 61.971 61.300 0.137 0.000 1.420 163 I CB 0.363 38.434 38.000 0.119 0.000 1.387 163 I HN 0.449 nan 8.210 nan 0.000 0.553 164 T N 8.013 122.627 114.554 0.100 0.000 2.770 164 T HA 0.573 4.922 4.350 -0.002 0.000 0.283 164 T C 0.084 174.704 174.700 -0.133 0.000 0.988 164 T CA -0.331 61.763 62.100 -0.010 0.000 0.957 164 T CB 1.105 70.022 68.868 0.083 0.000 0.930 164 T HN 0.225 nan 8.240 nan 0.000 0.443 165 I N 3.771 124.204 120.570 -0.229 0.000 2.412 165 I HA 0.346 4.516 4.170 -0.002 0.000 0.296 165 I C 0.089 175.949 176.117 -0.429 0.000 0.987 165 I CA -0.762 60.417 61.300 -0.202 0.000 1.180 165 I CB 1.081 39.033 38.000 -0.079 0.000 1.340 165 I HN 0.555 nan 8.210 nan 0.000 0.455 166 H N 6.111 125.190 119.070 0.016 0.000 2.589 166 H HA 0.513 5.068 4.556 -0.002 0.000 0.335 166 H C -0.724 174.567 175.328 -0.063 0.000 1.019 166 H CA -0.801 55.240 56.048 -0.012 0.000 1.213 166 H CB 1.362 31.087 29.762 -0.061 0.000 1.472 166 H HN 0.430 nan 8.280 nan 0.000 0.508 167 R N 1.360 121.895 120.500 0.059 0.000 2.643 167 R HA 0.247 4.587 4.340 -0.002 0.000 0.272 167 R C 0.059 176.376 176.300 0.028 0.000 0.995 167 R CA -0.993 55.122 56.100 0.024 0.000 1.032 167 R CB 1.407 31.718 30.300 0.018 0.000 1.126 167 R HN 0.559 nan 8.270 nan 0.000 0.505 168 K N 0.419 120.826 120.400 0.012 0.000 3.451 168 K HA -0.199 4.120 4.320 -0.002 0.000 0.273 168 K C 0.005 176.622 176.600 0.028 0.000 0.944 168 K CA 0.988 57.286 56.287 0.019 0.000 0.734 168 K CB -1.571 30.947 32.500 0.030 0.000 1.437 168 K HN 0.893 nan 8.250 nan 0.000 0.454 169 T N -2.308 112.236 114.554 -0.017 0.000 2.771 169 T HA 0.371 4.720 4.350 -0.002 0.000 0.290 169 T C 1.551 176.297 174.700 0.077 0.000 1.005 169 T CA -0.202 61.894 62.100 -0.006 0.000 0.944 169 T CB 0.646 69.334 68.868 -0.301 0.000 1.147 169 T HN 0.379 nan 8.240 nan 0.000 0.534 170 I N -2.230 118.453 120.570 0.189 0.000 3.444 170 I HA 0.365 4.534 4.170 -0.002 0.000 0.287 170 I C 1.375 177.524 176.117 0.053 0.000 1.302 170 I CA 0.223 61.593 61.300 0.117 0.000 1.368 170 I CB -1.157 36.922 38.000 0.132 0.000 1.048 170 I HN 1.027 nan 8.210 nan 0.000 0.487 171 G N 1.385 110.216 108.800 0.050 0.000 2.256 171 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.272 171 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.272 171 G C -0.230 174.673 174.900 0.005 0.000 1.076 171 G CA 0.162 45.281 45.100 0.031 0.000 0.882 171 G HN 0.418 nan 8.290 nan 0.000 0.497 172 V N 0.434 120.337 119.914 -0.019 0.000 2.760 172 V HA 0.878 4.997 4.120 -0.002 0.000 0.309 172 V C 0.099 176.140 176.094 -0.088 0.000 1.077 172 V CA -0.642 61.535 62.300 -0.206 0.000 0.910 172 V CB 2.293 33.755 31.823 -0.601 0.000 1.008 172 V HN 0.545 nan 8.190 nan 0.000 0.424 173 M N 3.240 122.788 119.600 -0.087 0.000 2.413 173 M HA 0.539 5.019 4.480 -0.002 0.000 0.287 173 M C -0.106 176.228 176.300 0.058 0.000 1.186 173 M CA -0.131 55.222 55.300 0.087 0.000 0.927 173 M CB 2.591 35.188 32.600 -0.004 0.000 1.715 173 M HN 0.983 nan 8.290 nan 0.000 0.478 174 T N 0.808 115.477 114.554 0.192 0.000 1.812 174 T HA 0.906 5.255 4.350 -0.002 0.000 0.173 174 T C 0.234 175.151 174.700 0.361 0.000 0.710 174 T CA 0.287 62.503 62.100 0.193 0.000 1.065 174 T CB 0.336 69.303 68.868 0.166 0.000 3.214 174 T HN 0.759 nan 8.240 nan 0.000 0.403 175 A N 0.846 123.875 122.820 0.348 0.000 3.509 175 A HA 0.838 5.157 4.320 -0.002 0.000 0.188 175 A C 0.257 178.055 177.584 0.356 0.000 1.116 175 A CA -0.567 51.695 52.037 0.375 0.000 0.859 175 A CB 0.247 19.430 19.000 0.305 0.000 1.471 175 A HN 0.682 nan 8.150 nan 0.000 0.606 176 S N 1.705 117.545 115.700 0.233 0.000 2.576 176 S HA 0.383 4.852 4.470 -0.002 0.000 0.272 176 S C -1.989 172.625 174.600 0.023 0.000 1.352 176 S CA -0.462 57.770 58.200 0.053 0.000 1.021 176 S CB 0.109 63.305 63.200 -0.007 0.000 0.887 176 S HN 0.571 nan 8.310 nan 0.000 0.542 177 P HA 0.298 nan 4.420 nan 0.000 0.333 177 P C 0.304 177.330 177.300 -0.458 0.000 1.315 177 P CA -0.475 62.054 63.100 -0.951 0.000 0.746 177 P CB -0.152 30.906 31.700 -1.071 0.000 1.575 178 G N -1.938 106.553 108.800 -0.514 0.000 2.667 178 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.250 178 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.250 178 G C 0.291 175.261 174.900 0.116 0.000 1.212 178 G CA -0.143 44.974 45.100 0.029 0.000 0.874 178 G HN 0.473 nan 8.290 nan 0.000 0.561 179 Y N -0.498 119.789 120.300 -0.021 0.000 2.224 179 Y HA -0.160 4.390 4.550 -0.001 0.000 0.289 179 Y C 2.653 178.450 175.900 -0.172 0.000 1.146 179 Y CA 2.483 60.505 58.100 -0.131 0.000 1.182 179 Y CB 0.037 38.239 38.460 -0.431 0.000 0.983 179 Y HN 0.729 nan 8.280 nan 0.000 0.524 180 E N -0.976 119.079 120.200 -0.242 0.000 2.106 180 E HA -0.280 4.069 4.350 -0.002 0.000 0.192 180 E C 2.042 178.513 176.600 -0.216 0.000 0.984 180 E CA 1.328 57.617 56.400 -0.185 0.000 0.806 180 E CB -0.681 29.057 29.700 0.064 0.000 0.750 180 E HN 0.659 nan 8.360 nan 0.000 0.458 181 W N 1.310 122.433 121.300 -0.296 0.000 2.355 181 W HA -0.213 4.446 4.660 -0.002 0.000 0.309 181 W C 2.216 178.463 176.519 -0.452 0.000 1.206 181 W CA 2.052 59.199 57.345 -0.331 0.000 1.284 181 W CB -0.235 29.009 29.460 -0.360 0.000 1.145 181 W HN 0.209 nan 8.180 nan 0.000 0.502 182 H N -0.475 118.423 119.070 -0.288 0.000 2.353 182 H HA -0.197 4.358 4.556 -0.002 0.000 0.300 182 H C 2.058 176.891 175.328 -0.825 0.000 1.090 182 H CA 2.076 57.666 56.048 -0.764 0.000 1.327 182 H CB -0.859 27.932 29.762 -1.619 0.000 1.383 182 H HN 0.371 nan 8.280 nan 0.000 0.508 183 Q N 0.232 119.628 119.800 -0.674 0.000 2.124 183 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 183 Q C 1.943 177.764 176.000 -0.299 0.000 0.977 183 Q CA 1.797 57.322 55.803 -0.463 0.000 0.850 183 Q CB 0.212 28.626 28.738 -0.540 0.000 0.901 183 Q HN 0.312 nan 8.270 nan 0.000 0.429 184 T N 0.483 114.815 114.554 -0.370 0.000 2.777 184 T HA -0.137 4.212 4.350 -0.002 0.000 0.266 184 T C 1.476 175.956 174.700 -0.367 0.000 1.040 184 T CA 1.213 63.113 62.100 -0.333 0.000 1.141 184 T CB -0.378 68.264 68.868 -0.377 0.000 0.868 184 T HN 0.444 nan 8.240 nan 0.000 0.444 185 N N 0.845 119.189 118.700 -0.592 0.000 2.272 185 N HA -0.087 4.652 4.740 -0.002 0.000 0.185 185 N C 1.827 177.315 175.510 -0.038 0.000 1.014 185 N CA 0.720 53.489 53.050 -0.469 0.000 0.870 185 N CB -0.189 37.806 38.487 -0.820 0.000 0.975 185 N HN 0.362 nan 8.380 nan 0.000 0.433 186 L N 0.730 121.948 121.223 -0.007 0.000 2.129 186 L HA -0.181 4.158 4.340 -0.002 0.000 0.212 186 L C 2.501 179.526 176.870 0.259 0.000 1.087 186 L CA 1.180 56.153 54.840 0.222 0.000 0.757 186 L CB -0.329 41.800 42.059 0.117 0.000 0.896 186 L HN 0.177 nan 8.230 nan 0.000 0.434 187 R N -0.135 120.411 120.500 0.077 0.000 2.120 187 R HA -0.108 4.231 4.340 -0.002 0.000 0.234 187 R C 2.315 178.615 176.300 0.000 0.000 1.123 187 R CA 1.158 57.281 56.100 0.038 0.000 0.975 187 R CB -0.433 29.844 30.300 -0.037 0.000 0.866 187 R HN 0.348 nan 8.270 nan 0.000 0.446 188 A N -0.221 122.565 122.820 -0.058 0.000 2.172 188 A HA -0.103 4.216 4.320 -0.002 0.000 0.216 188 A C 0.730 177.962 177.584 -0.586 0.000 1.154 188 A CA 0.903 52.744 52.037 -0.327 0.000 0.701 188 A CB -0.120 18.614 19.000 -0.443 0.000 0.789 188 A HN 0.365 nan 8.150 nan 0.000 0.465 189 Y N -0.797 119.469 120.300 -0.056 0.000 2.641 189 Y HA 0.234 4.783 4.550 -0.001 0.000 0.248 189 Y C 1.590 177.370 175.900 -0.200 0.000 1.170 189 Y CA -0.416 57.559 58.100 -0.207 0.000 1.201 189 Y CB -0.100 38.128 38.460 -0.387 0.000 1.232 189 Y HN 0.407 nan 8.280 nan 0.000 0.537 190 I N -2.814 117.833 120.570 0.128 0.000 2.700 190 I HA -0.031 4.138 4.170 -0.002 0.000 0.261 190 I C 2.010 178.206 176.117 0.132 0.000 1.219 190 I CA 1.579 63.020 61.300 0.235 0.000 1.463 190 I CB -0.389 37.718 38.000 0.179 0.000 1.092 190 I HN 0.198 nan 8.210 nan 0.000 0.452 191 G N 1.474 110.284 108.800 0.015 0.000 2.679 191 G HA2 0.058 4.017 3.960 -0.002 0.000 0.212 191 G HA3 0.058 4.017 3.960 -0.002 0.000 0.212 191 G C 0.721 175.610 174.900 -0.018 0.000 1.137 191 G CA -0.037 45.061 45.100 -0.003 0.000 0.787 191 G HN 0.275 nan 8.290 nan 0.000 0.534 192 V N 2.314 122.184 119.914 -0.073 0.000 2.381 192 V HA 0.406 4.525 4.120 -0.002 0.000 0.257 192 V C 0.674 176.795 176.094 0.045 0.000 1.057 192 V CA 0.375 62.616 62.300 -0.098 0.000 1.013 192 V CB -0.081 31.508 31.823 -0.391 0.000 1.069 192 V HN 0.418 nan 8.190 nan 0.000 0.484 193 T N 2.853 117.406 114.554 -0.001 0.000 2.865 193 T HA 0.527 4.876 4.350 -0.002 0.000 0.294 193 T C -2.365 172.212 174.700 -0.204 0.000 1.119 193 T CA -1.963 60.014 62.100 -0.205 0.000 1.007 193 T CB 2.365 71.135 68.868 -0.164 0.000 1.225 193 T HN 0.246 nan 8.240 nan 0.000 0.515 194 P HA 0.104 nan 4.420 nan 0.000 0.226 194 P C -0.279 176.938 177.300 -0.138 0.000 1.153 194 P CA 0.458 63.418 63.100 -0.232 0.000 0.777 194 P CB -0.173 31.361 31.700 -0.275 0.000 0.794 195 N N 0.315 118.940 118.700 -0.125 0.000 2.479 195 N HA 0.273 5.012 4.740 -0.002 0.000 0.285 195 N C -2.563 172.914 175.510 -0.055 0.000 1.075 195 N CA -1.813 51.191 53.050 -0.076 0.000 0.967 195 N CB 0.107 38.559 38.487 -0.060 0.000 1.137 195 N HN -0.004 nan 8.380 nan 0.000 0.472 196 P HA 0.161 nan 4.420 nan 0.000 0.271 196 P C -2.440 174.837 177.300 -0.039 0.000 1.218 196 P CA -1.010 62.065 63.100 -0.042 0.000 0.780 196 P CB -0.179 31.498 31.700 -0.037 0.000 0.901 197 P HA 0.137 nan 4.420 nan 0.000 0.274 197 P C -0.342 176.934 177.300 -0.039 0.000 1.231 197 P CA -0.197 62.878 63.100 -0.042 0.000 0.790 197 P CB 0.751 32.419 31.700 -0.053 0.000 0.951 198 Q N 1.001 120.781 119.800 -0.032 0.000 2.364 198 Q HA 0.065 4.404 4.340 -0.002 0.000 0.267 198 Q C -0.038 175.943 176.000 -0.033 0.000 0.999 198 Q CA -0.084 55.702 55.803 -0.028 0.000 0.886 198 Q CB 0.312 29.036 28.738 -0.022 0.000 1.243 198 Q HN 0.428 nan 8.270 nan 0.000 0.415 199 D N 1.719 122.101 120.400 -0.029 0.000 2.419 199 D HA 0.125 4.765 4.640 -0.002 0.000 0.236 199 D C 0.066 176.350 176.300 -0.026 0.000 1.165 199 D CA 0.539 54.522 54.000 -0.029 0.000 0.882 199 D CB 0.365 41.152 40.800 -0.021 0.000 1.201 199 D HN 0.394 nan 8.370 nan 0.000 0.443 200 I N -2.894 117.660 120.570 -0.027 0.000 2.934 200 I HA 0.460 4.629 4.170 -0.002 0.000 0.306 200 I C -0.668 175.438 176.117 -0.017 0.000 1.110 200 I CA -1.180 60.106 61.300 -0.022 0.000 1.019 200 I CB 1.813 39.797 38.000 -0.026 0.000 1.227 200 I HN -0.082 nan 8.210 nan 0.000 0.434 201 M N 4.523 124.115 119.600 -0.013 0.000 2.233 201 M HA 0.447 4.926 4.480 -0.002 0.000 0.355 201 M C -0.753 175.541 176.300 -0.010 0.000 1.191 201 M CA -0.232 55.062 55.300 -0.010 0.000 1.101 201 M CB 1.264 33.859 32.600 -0.008 0.000 1.592 201 M HN 0.749 nan 8.290 nan 0.000 0.461 202 M N 2.574 122.169 119.600 -0.008 0.000 2.067 202 M HA 0.446 4.925 4.480 -0.002 0.000 0.286 202 M C 0.556 176.854 176.300 -0.003 0.000 0.922 202 M CA 0.247 55.543 55.300 -0.007 0.000 0.937 202 M CB 0.895 33.491 32.600 -0.008 0.000 1.550 202 M HN 0.964 nan 8.290 nan 0.000 0.433 203 G N 4.004 112.802 108.800 -0.003 0.000 2.629 203 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.313 203 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.313 203 G C 0.150 175.050 174.900 -0.001 0.000 1.217 203 G CA 0.709 45.808 45.100 -0.002 0.000 0.994 203 G HN 0.704 nan 8.290 nan 0.000 0.549 204 D N 1.045 121.446 120.400 0.000 0.000 2.339 204 D HA 0.247 4.886 4.640 -0.002 0.000 0.217 204 D C 1.124 177.425 176.300 0.002 0.000 1.050 204 D CA 0.181 54.181 54.000 0.001 0.000 0.856 204 D CB 0.058 40.859 40.800 0.002 0.000 0.922 204 D HN 0.357 nan 8.370 nan 0.000 0.518 205 L N 1.052 122.276 121.223 0.002 0.000 2.305 205 L HA 0.210 4.549 4.340 -0.002 0.000 0.281 205 L C 0.404 177.275 176.870 0.001 0.000 1.085 205 L CA -0.537 54.306 54.840 0.004 0.000 0.813 205 L CB 1.092 43.155 42.059 0.007 0.000 1.157 205 L HN -0.239 nan 8.230 nan 0.000 0.436 206 D N 4.851 125.253 120.400 0.003 0.000 2.456 206 D HA 0.276 4.916 4.640 -0.002 0.000 0.219 206 D C -0.577 175.724 176.300 0.001 0.000 1.126 206 D CA -0.223 53.777 54.000 0.000 0.000 0.890 206 D CB 0.551 41.352 40.800 0.002 0.000 1.025 206 D HN 0.281 nan 8.370 nan 0.000 0.511 207 L N 2.993 124.211 121.223 -0.008 0.000 2.265 207 L HA 0.338 4.677 4.340 -0.002 0.000 0.288 207 L C 0.862 177.714 176.870 -0.030 0.000 1.058 207 L CA -0.283 54.547 54.840 -0.017 0.000 0.809 207 L CB 1.589 43.630 42.059 -0.030 0.000 1.179 207 L HN 0.209 nan 8.230 nan 0.000 0.429 208 T N 3.193 117.731 114.554 -0.027 0.000 2.916 208 T HA 0.603 4.952 4.350 -0.002 0.000 0.292 208 T C -2.423 172.233 174.700 -0.073 0.000 1.055 208 T CA -1.431 60.648 62.100 -0.035 0.000 1.009 208 T CB 1.744 70.610 68.868 -0.003 0.000 1.118 208 T HN 0.312 nan 8.240 nan 0.000 0.497 209 P HA 0.214 nan 4.420 nan 0.000 0.270 209 P C 0.368 177.661 177.300 -0.012 0.000 1.223 209 P CA -0.311 62.697 63.100 -0.154 0.000 0.785 209 P CB 0.232 31.875 31.700 -0.095 0.000 0.923 210 F N 0.018 119.964 119.950 -0.006 0.000 2.216 210 F HA 0.060 4.586 4.527 -0.002 0.000 0.300 210 F C 1.880 177.675 175.800 -0.009 0.000 1.085 210 F CA 1.589 59.585 58.000 -0.006 0.000 1.326 210 F CB -1.070 37.927 39.000 -0.005 0.000 1.027 210 F HN 0.511 nan 8.300 nan 0.000 0.497 211 G N -1.998 106.903 108.800 0.169 0.000 3.331 211 G HA2 0.286 4.245 3.960 -0.002 0.000 0.153 211 G HA3 0.286 4.245 3.960 -0.002 0.000 0.153 211 G C -0.616 174.309 174.900 0.040 0.000 1.216 211 G CA -0.411 44.742 45.100 0.088 0.000 1.426 211 G HN -0.085 nan 8.290 nan 0.000 0.705 212 Q N -0.467 119.350 119.800 0.028 0.000 2.572 212 Q HA 0.586 4.926 4.340 -0.002 0.000 0.284 212 Q C 0.689 176.687 176.000 -0.003 0.000 1.091 212 Q CA -0.117 55.685 55.803 -0.002 0.000 0.840 212 Q CB 1.367 30.094 28.738 -0.018 0.000 1.433 212 Q HN 1.835 nan 8.270 nan 0.000 0.471 213 G N -0.053 108.734 108.800 -0.023 0.000 2.176 213 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.253 213 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.253 213 G C 0.816 175.716 174.900 -0.000 0.000 0.979 213 G CA 0.806 45.896 45.100 -0.017 0.000 0.641 213 G HN 0.733 nan 8.290 nan 0.000 0.530 214 A N 0.534 123.342 122.820 -0.019 0.000 2.121 214 A HA 0.390 4.709 4.320 -0.002 0.000 0.218 214 A C 2.617 180.187 177.584 -0.023 0.000 1.154 214 A CA 1.973 53.991 52.037 -0.032 0.000 0.679 214 A CB -0.724 18.232 19.000 -0.072 0.000 0.795 214 A HN 1.613 nan 8.150 nan 0.000 0.458 215 G N -0.434 108.354 108.800 -0.019 0.000 2.498 215 G HA2 0.050 4.010 3.960 -0.002 0.000 0.219 215 G HA3 0.050 4.010 3.960 -0.002 0.000 0.219 215 G C 1.245 176.155 174.900 0.018 0.000 1.119 215 G CA 0.967 46.056 45.100 -0.017 0.000 0.766 215 G HN 0.675 nan 8.290 nan 0.000 0.552 216 G N -0.129 108.710 108.800 0.065 0.000 2.920 216 G HA2 0.233 4.192 3.960 -0.002 0.000 0.208 216 G HA3 0.233 4.192 3.960 -0.002 0.000 0.208 216 G C 0.592 175.526 174.900 0.056 0.000 1.159 216 G CA -0.409 44.766 45.100 0.125 0.000 0.784 216 G HN 0.389 nan 8.290 nan 0.000 0.535 217 L N 0.989 122.224 121.223 0.021 0.000 2.601 217 L HA 0.416 4.756 4.340 -0.002 0.000 0.277 217 L C 1.347 178.220 176.870 0.004 0.000 1.219 217 L CA 1.652 56.496 54.840 0.005 0.000 0.915 217 L CB 0.413 42.459 42.059 -0.021 0.000 1.160 217 L HN 0.377 nan 8.230 nan 0.000 0.494 218 G N 3.395 112.208 108.800 0.022 0.000 2.307 218 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.210 218 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.210 218 G C -0.086 174.888 174.900 0.124 0.000 1.005 218 G CA -0.038 45.094 45.100 0.053 0.000 0.634 218 G HN 0.779 nan 8.290 nan 0.000 0.496 219 L N 4.399 125.643 121.223 0.035 0.000 2.462 219 L HA 0.558 4.897 4.340 -0.002 0.000 0.272 219 L C -1.131 175.705 176.870 -0.057 0.000 1.166 219 L CA -1.398 53.396 54.840 -0.078 0.000 0.880 219 L CB 0.140 42.096 42.059 -0.173 0.000 1.142 219 L HN 0.210 nan 8.230 nan 0.000 0.473 220 P HA 0.299 nan 4.420 nan 0.000 0.281 220 P C -0.064 177.171 177.300 -0.109 0.000 1.249 220 P CA -0.499 62.558 63.100 -0.071 0.000 0.810 220 P CB 1.388 33.050 31.700 -0.063 0.000 1.008 221 G N 0.687 109.420 108.800 -0.111 0.000 3.192 221 G HA2 0.078 4.037 3.960 -0.002 0.000 0.239 221 G HA3 0.078 4.037 3.960 -0.002 0.000 0.239 221 G C 0.116 174.808 174.900 -0.346 0.000 1.084 221 G CA -0.175 44.819 45.100 -0.178 0.000 0.784 221 G HN 0.649 nan 8.290 nan 0.000 0.540 222 D N -1.052 119.194 120.400 -0.258 0.000 2.398 222 D HA 0.293 4.932 4.640 -0.002 0.000 0.247 222 D C 0.092 176.156 176.300 -0.393 0.000 1.227 222 D CA -0.711 53.119 54.000 -0.283 0.000 0.980 222 D CB 0.573 41.326 40.800 -0.078 0.000 1.106 222 D HN -0.058 nan 8.370 nan 0.000 0.493 223 F N -0.922 119.056 119.950 0.046 0.000 2.645 223 F HA 0.166 4.692 4.527 -0.001 0.000 0.300 223 F C 0.961 176.793 175.800 0.054 0.000 1.115 223 F CA -0.475 57.554 58.000 0.049 0.000 1.355 223 F CB -0.619 38.409 39.000 0.046 0.000 1.026 223 F HN 0.324 nan 8.300 nan 0.000 0.536 224 T N -1.716 112.932 114.554 0.157 0.000 2.855 224 T HA 0.044 4.393 4.350 -0.002 0.000 0.314 224 T C -1.485 173.315 174.700 0.166 0.000 1.077 224 T CA -1.322 60.861 62.100 0.140 0.000 1.095 224 T CB 1.052 69.979 68.868 0.098 0.000 0.987 224 T HN -0.103 nan 8.240 nan 0.000 0.546 225 P HA -0.103 nan 4.420 nan 0.000 0.218 225 P C 1.867 179.357 177.300 0.317 0.000 1.149 225 P CA 1.292 64.531 63.100 0.232 0.000 0.817 225 P CB -0.241 31.606 31.700 0.245 0.000 0.785 226 S N 0.030 115.929 115.700 0.331 0.000 2.368 226 S HA -0.082 4.387 4.470 -0.002 0.000 0.224 226 S C 2.189 176.946 174.600 0.263 0.000 1.029 226 S CA 1.165 59.623 58.200 0.430 0.000 0.988 226 S CB -1.478 61.948 63.200 0.377 0.000 0.838 226 S HN 0.139 nan 8.310 nan 0.000 0.462 227 A N 2.442 125.345 122.820 0.137 0.000 1.930 227 A HA 0.031 4.351 4.320 -0.002 0.000 0.217 227 A C 2.384 179.982 177.584 0.025 0.000 1.175 227 A CA 1.052 53.099 52.037 0.017 0.000 0.627 227 A CB -0.528 18.455 19.000 -0.029 0.000 0.815 227 A HN 0.519 nan 8.150 nan 0.000 0.443 228 R N -1.951 118.609 120.500 0.099 0.000 2.081 228 R HA -0.110 4.229 4.340 -0.002 0.000 0.235 228 R C 1.980 178.324 176.300 0.073 0.000 1.131 228 R CA 1.550 57.708 56.100 0.096 0.000 0.960 228 R CB -0.513 29.877 30.300 0.150 0.000 0.856 228 R HN 0.563 nan 8.270 nan 0.000 0.436 229 F N 1.630 121.566 119.950 -0.023 0.000 2.102 229 F HA -0.152 4.374 4.527 -0.002 0.000 0.298 229 F C 1.960 177.724 175.800 -0.060 0.000 1.105 229 F CA 1.414 59.369 58.000 -0.075 0.000 1.239 229 F CB -0.188 38.711 39.000 -0.168 0.000 0.991 229 F HN -0.111 nan 8.300 nan 0.000 0.474 230 L N -0.257 121.097 121.223 0.218 0.000 2.046 230 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 230 L C 2.687 179.507 176.870 -0.084 0.000 1.077 230 L CA 1.345 56.231 54.840 0.078 0.000 0.747 230 L CB -0.668 41.258 42.059 -0.222 0.000 0.896 230 L HN 0.033 nan 8.230 nan 0.000 0.432 231 R N -0.470 119.910 120.500 -0.200 0.000 2.075 231 R HA -0.103 4.237 4.340 -0.002 0.000 0.232 231 R C 2.269 178.397 176.300 -0.287 0.000 1.126 231 R CA 1.231 57.093 56.100 -0.397 0.000 0.963 231 R CB -0.548 29.625 30.300 -0.211 0.000 0.858 231 R HN 0.209 nan 8.270 nan 0.000 0.435 232 V N 1.217 121.043 119.914 -0.147 0.000 2.295 232 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 232 V C 2.522 178.518 176.094 -0.164 0.000 1.049 232 V CA 2.069 64.299 62.300 -0.116 0.000 1.024 232 V CB -0.759 30.960 31.823 -0.173 0.000 0.648 232 V HN 0.390 nan 8.190 nan 0.000 0.447 233 A N -1.314 121.343 122.820 -0.272 0.000 1.873 233 A HA -0.203 4.116 4.320 -0.002 0.000 0.215 233 A C 2.077 179.481 177.584 -0.299 0.000 1.186 233 A CA 1.786 53.639 52.037 -0.307 0.000 0.616 233 A CB -0.745 18.062 19.000 -0.321 0.000 0.823 233 A HN 0.560 nan 8.150 nan 0.000 0.442 234 Y N -1.862 118.309 120.300 -0.216 0.000 2.263 234 Y HA -0.188 4.361 4.550 -0.001 0.000 0.292 234 Y C 2.197 178.185 175.900 0.147 0.000 1.130 234 Y CA 1.316 59.320 58.100 -0.160 0.000 1.179 234 Y CB -0.321 37.910 38.460 -0.382 0.000 0.998 234 Y HN 0.502 nan 8.280 nan 0.000 0.532 235 W N -0.025 121.373 121.300 0.162 0.000 2.584 235 W HA -0.046 4.613 4.660 -0.002 0.000 0.264 235 W C 2.390 178.932 176.519 0.040 0.000 1.264 235 W CA 0.187 57.608 57.345 0.127 0.000 1.306 235 W CB -0.004 29.515 29.460 0.098 0.000 1.110 235 W HN -0.088 nan 8.180 nan 0.000 0.606 236 K N 2.044 122.547 120.400 0.172 0.000 2.057 236 K HA -0.234 4.085 4.320 -0.002 0.000 0.207 236 K C 2.047 178.638 176.600 -0.014 0.000 1.049 236 K CA 1.625 57.938 56.287 0.042 0.000 0.931 236 K CB -0.241 32.229 32.500 -0.051 0.000 0.714 236 K HN -0.023 nan 8.250 nan 0.000 0.440 237 K N -0.588 119.742 120.400 -0.117 0.000 2.032 237 K HA -0.190 4.129 4.320 -0.002 0.000 0.209 237 K C 1.465 177.907 176.600 -0.263 0.000 1.048 237 K CA 1.749 57.846 56.287 -0.317 0.000 0.927 237 K CB -0.114 31.995 32.500 -0.651 0.000 0.712 237 K HN 0.215 nan 8.250 nan 0.000 0.441 238 Y N 0.474 120.879 120.300 0.174 0.000 2.478 238 Y HA 0.166 4.715 4.550 -0.001 0.000 0.261 238 Y C 0.514 176.461 175.900 0.078 0.000 1.127 238 Y CA 0.061 58.252 58.100 0.152 0.000 1.288 238 Y CB 0.208 38.816 38.460 0.247 0.000 1.084 238 Y HN -0.140 nan 8.280 nan 0.000 0.530 239 T N 2.247 116.914 114.554 0.188 0.000 2.928 239 T HA -0.003 4.346 4.350 -0.002 0.000 0.305 239 T C 0.175 174.904 174.700 0.047 0.000 1.035 239 T CA -0.272 61.875 62.100 0.079 0.000 1.145 239 T CB 0.248 69.157 68.868 0.068 0.000 0.963 239 T HN 0.196 nan 8.240 nan 0.000 0.545 240 E N 2.391 122.602 120.200 0.018 0.000 2.481 240 E HA -0.022 4.327 4.350 -0.002 0.000 0.263 240 E C 0.318 176.918 176.600 0.001 0.000 0.992 240 E CA 0.346 56.751 56.400 0.008 0.000 0.938 240 E CB 0.509 30.202 29.700 -0.011 0.000 0.933 240 E HN 0.387 nan 8.360 nan 0.000 0.453 241 K N 1.047 121.447 120.400 -0.001 0.000 2.355 241 K HA 0.152 4.471 4.320 -0.002 0.000 0.270 241 K C -0.273 176.317 176.600 -0.017 0.000 1.003 241 K CA -0.268 56.014 56.287 -0.008 0.000 0.957 241 K CB 0.788 33.283 32.500 -0.007 0.000 0.939 241 K HN 0.490 nan 8.250 nan 0.000 0.482 242 A N 2.827 125.632 122.820 -0.024 0.000 2.366 242 A HA 0.128 4.447 4.320 -0.002 0.000 0.272 242 A C 0.312 177.878 177.584 -0.030 0.000 1.135 242 A CA -0.268 51.748 52.037 -0.035 0.000 0.804 242 A CB 0.465 19.433 19.000 -0.054 0.000 1.064 242 A HN 0.700 nan 8.150 nan 0.000 0.499 243 K N 0.722 121.104 120.400 -0.030 0.000 2.356 243 K HA 0.088 4.407 4.320 -0.002 0.000 0.195 243 K C 0.098 176.683 176.600 -0.025 0.000 1.037 243 K CA 1.015 57.288 56.287 -0.023 0.000 1.014 243 K CB 0.147 32.635 32.500 -0.020 0.000 0.815 243 K HN 0.932 nan 8.250 nan 0.000 0.507 244 N N -2.339 116.340 118.700 -0.035 0.000 3.106 244 N HA 0.024 4.763 4.740 -0.002 0.000 0.253 244 N C 0.187 175.663 175.510 -0.056 0.000 1.506 244 N CA -0.831 52.198 53.050 -0.035 0.000 0.876 244 N CB 0.548 39.018 38.487 -0.029 0.000 1.452 244 N HN -0.122 nan 8.380 nan 0.000 0.542 245 E N -0.636 119.534 120.200 -0.050 0.000 2.077 245 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 245 E C 0.688 177.191 176.600 -0.162 0.000 0.989 245 E CA 2.072 58.428 56.400 -0.074 0.000 0.800 245 E CB -0.229 29.464 29.700 -0.012 0.000 0.746 245 E HN 0.653 nan 8.360 nan 0.000 0.452 246 T N 0.897 115.370 114.554 -0.135 0.000 2.708 246 T HA -0.150 4.199 4.350 -0.002 0.000 0.266 246 T C 1.529 176.108 174.700 -0.201 0.000 1.037 246 T CA 1.474 63.461 62.100 -0.188 0.000 1.146 246 T CB -0.231 68.574 68.868 -0.105 0.000 0.865 246 T HN 0.284 nan 8.240 nan 0.000 0.435 247 E N 0.419 120.540 120.200 -0.132 0.000 2.160 247 E HA -0.091 4.258 4.350 -0.002 0.000 0.195 247 E C 2.508 179.022 176.600 -0.143 0.000 0.991 247 E CA 0.874 57.209 56.400 -0.109 0.000 0.810 247 E CB -0.355 29.306 29.700 -0.066 0.000 0.742 247 E HN 0.554 nan 8.360 nan 0.000 0.466 248 G N 1.083 109.781 108.800 -0.169 0.000 2.433 248 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.216 248 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.216 248 G C 1.757 176.469 174.900 -0.313 0.000 1.186 248 G CA 0.837 45.824 45.100 -0.188 0.000 0.779 248 G HN 0.126 nan 8.290 nan 0.000 0.543 249 V N 0.867 120.497 119.914 -0.474 0.000 2.287 249 V HA -0.204 3.915 4.120 -0.002 0.000 0.248 249 V C 3.163 178.820 176.094 -0.728 0.000 1.053 249 V CA 2.430 64.258 62.300 -0.787 0.000 1.027 249 V CB -1.038 30.147 31.823 -1.065 0.000 0.646 249 V HN 0.390 nan 8.190 nan 0.000 0.447 250 T N 0.438 114.732 114.554 -0.433 0.000 2.684 250 T HA -0.188 4.162 4.350 -0.002 0.000 0.267 250 T C 1.832 176.462 174.700 -0.118 0.000 1.036 250 T CA 1.854 63.802 62.100 -0.254 0.000 1.148 250 T CB -0.408 68.392 68.868 -0.114 0.000 0.863 250 T HN 0.444 nan 8.240 nan 0.000 0.436 251 N N 1.202 119.864 118.700 -0.063 0.000 2.120 251 N HA 0.033 4.772 4.740 -0.002 0.000 0.188 251 N C 1.875 177.394 175.510 0.014 0.000 1.024 251 N CA 0.746 53.820 53.050 0.040 0.000 0.852 251 N CB -0.657 37.828 38.487 -0.004 0.000 1.003 251 N HN 0.322 nan 8.380 nan 0.000 0.424 252 L N -0.283 120.871 121.223 -0.114 0.000 2.042 252 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 252 L C 1.886 178.827 176.870 0.119 0.000 1.076 252 L CA 0.999 55.797 54.840 -0.070 0.000 0.749 252 L CB -0.390 41.546 42.059 -0.206 0.000 0.893 252 L HN 0.062 nan 8.230 nan 0.000 0.432 253 F N -0.664 119.210 119.950 -0.127 0.000 2.259 253 F HA -0.131 4.395 4.527 -0.002 0.000 0.298 253 F C 2.519 178.240 175.800 -0.131 0.000 1.088 253 F CA 0.981 58.887 58.000 -0.156 0.000 1.358 253 F CB -1.238 37.629 39.000 -0.222 0.000 1.040 253 F HN 0.161 nan 8.300 nan 0.000 0.505 254 H N -0.577 118.573 119.070 0.134 0.000 2.357 254 H HA -0.084 4.471 4.556 -0.001 0.000 0.301 254 H C 2.359 177.733 175.328 0.077 0.000 1.082 254 H CA 1.532 57.619 56.048 0.066 0.000 1.342 254 H CB -0.088 29.682 29.762 0.013 0.000 1.389 254 H HN 0.120 nan 8.280 nan 0.000 0.511 255 I N 0.274 120.973 120.570 0.215 0.000 2.226 255 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 255 I C 1.805 178.036 176.117 0.190 0.000 1.100 255 I CA 1.052 62.476 61.300 0.205 0.000 1.374 255 I CB -0.097 37.998 38.000 0.158 0.000 1.057 255 I HN 0.243 nan 8.210 nan 0.000 0.413 256 L N 0.386 121.693 121.223 0.141 0.000 2.362 256 L HA -0.143 4.196 4.340 -0.002 0.000 0.219 256 L C 2.698 179.624 176.870 0.095 0.000 1.134 256 L CA 1.102 55.998 54.840 0.094 0.000 0.807 256 L CB -0.521 41.569 42.059 0.052 0.000 0.927 256 L HN 0.380 nan 8.230 nan 0.000 0.447 257 S N -0.758 115.008 115.700 0.111 0.000 2.419 257 S HA -0.190 4.279 4.470 -0.002 0.000 0.233 257 S C 2.129 176.825 174.600 0.160 0.000 1.016 257 S CA 1.213 59.472 58.200 0.098 0.000 0.974 257 S CB -0.502 62.758 63.200 0.101 0.000 0.786 257 S HN 0.550 nan 8.310 nan 0.000 0.492 258 S N 1.317 117.143 115.700 0.209 0.000 2.474 258 S HA 0.016 4.485 4.470 -0.002 0.000 0.235 258 S C 1.322 176.085 174.600 0.271 0.000 0.997 258 S CA 0.543 58.897 58.200 0.256 0.000 0.949 258 S CB -0.599 62.834 63.200 0.388 0.000 0.766 258 S HN 1.133 nan 8.310 nan 0.000 0.517 259 V N -0.953 119.117 119.914 0.260 0.000 2.988 259 V HA 0.475 4.594 4.120 -0.002 0.000 0.356 259 V C -0.239 175.992 176.094 0.228 0.000 1.380 259 V CA -0.746 61.757 62.300 0.340 0.000 1.184 259 V CB -1.191 30.758 31.823 0.210 0.000 1.204 259 V HN 0.307 nan 8.190 nan 0.000 0.530 260 N N 1.719 120.525 118.700 0.176 0.000 2.422 260 N HA 0.480 5.219 4.740 -0.002 0.000 0.264 260 N C -0.587 174.859 175.510 -0.108 0.000 1.063 260 N CA -0.379 52.679 53.050 0.014 0.000 0.959 260 N CB 0.787 39.278 38.487 0.006 0.000 1.087 260 N HN 0.527 nan 8.380 nan 0.000 0.483 261 I N 4.841 125.255 120.570 -0.261 0.000 2.312 261 I HA 0.338 4.507 4.170 -0.002 0.000 0.290 261 I C -2.042 174.028 176.117 -0.078 0.000 1.008 261 I CA -2.211 58.779 61.300 -0.516 0.000 1.226 261 I CB 1.432 39.054 38.000 -0.630 0.000 1.371 261 I HN 0.388 nan 8.210 nan 0.000 0.468 262 P HA 0.112 nan 4.420 nan 0.000 0.271 262 P C -0.855 176.513 177.300 0.112 0.000 1.218 262 P CA -0.511 62.696 63.100 0.178 0.000 0.780 262 P CB 0.480 32.244 31.700 0.106 0.000 0.901 263 K N 1.786 122.229 120.400 0.071 0.000 2.472 263 K HA 0.275 4.595 4.320 -0.002 0.000 0.280 263 K C 1.269 177.829 176.600 -0.067 0.000 1.028 263 K CA 1.094 57.279 56.287 -0.170 0.000 1.045 263 K CB -0.554 31.655 32.500 -0.485 0.000 0.902 263 K HN 0.834 nan 8.250 nan 0.000 0.478 264 G N 1.143 109.910 108.800 -0.054 0.000 2.238 264 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.217 264 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.217 264 G C 0.834 175.738 174.900 0.007 0.000 0.996 264 G CA 0.020 45.105 45.100 -0.026 0.000 0.632 264 G HN 0.409 nan 8.290 nan 0.000 0.503 265 V N 0.274 120.199 119.914 0.018 0.000 2.667 265 V HA 0.184 4.303 4.120 -0.002 0.000 0.252 265 V C 1.175 177.311 176.094 0.070 0.000 1.065 265 V CA 1.839 64.174 62.300 0.059 0.000 1.083 265 V CB 0.506 32.375 31.823 0.077 0.000 0.692 265 V HN 0.351 nan 8.190 nan 0.000 0.468 266 V N 1.415 121.341 119.914 0.021 0.000 2.482 266 V HA 0.447 4.567 4.120 -0.002 0.000 0.295 266 V C -0.587 175.510 176.094 0.004 0.000 1.026 266 V CA -0.462 61.856 62.300 0.030 0.000 0.856 266 V CB 1.887 33.716 31.823 0.009 0.000 1.001 266 V HN 0.141 nan 8.190 nan 0.000 0.424 267 L N 4.060 125.287 121.223 0.007 0.000 2.334 267 L HA 0.682 5.021 4.340 -0.002 0.000 0.273 267 L C 0.836 177.694 176.870 -0.020 0.000 1.013 267 L CA -0.514 54.319 54.840 -0.012 0.000 0.816 267 L CB 2.389 44.443 42.059 -0.008 0.000 1.278 267 L HN 0.766 nan 8.230 nan 0.000 0.431 268 T N -2.771 111.758 114.554 -0.041 0.000 2.770 268 T HA 0.119 4.468 4.350 -0.002 0.000 0.281 268 T C 1.099 175.779 174.700 -0.035 0.000 0.981 268 T CA -0.616 61.456 62.100 -0.047 0.000 0.955 268 T CB 0.578 69.398 68.868 -0.079 0.000 1.060 268 T HN 0.496 nan 8.240 nan 0.000 0.531 269 N N 1.036 119.715 118.700 -0.035 0.000 2.133 269 N HA -0.160 4.579 4.740 -0.002 0.000 0.193 269 N C 1.291 176.784 175.510 -0.029 0.000 1.012 269 N CA 1.737 54.769 53.050 -0.030 0.000 0.871 269 N CB -0.312 38.154 38.487 -0.035 0.000 1.011 269 N HN 0.729 nan 8.380 nan 0.000 0.435 270 E N -1.254 118.925 120.200 -0.036 0.000 2.463 270 E HA 0.302 4.651 4.350 -0.002 0.000 0.193 270 E C 1.087 177.670 176.600 -0.028 0.000 1.041 270 E CA 0.361 56.742 56.400 -0.032 0.000 0.879 270 E CB 0.153 29.831 29.700 -0.037 0.000 0.997 270 E HN 0.299 nan 8.360 nan 0.000 0.478 271 G N 1.294 110.078 108.800 -0.028 0.000 2.159 271 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.256 271 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.256 271 G C 0.068 174.950 174.900 -0.029 0.000 0.977 271 G CA -0.018 45.068 45.100 -0.024 0.000 0.652 271 G HN 0.221 nan 8.290 nan 0.000 0.531 272 K N 1.207 121.583 120.400 -0.040 0.000 2.350 272 K HA 0.402 4.722 4.320 -0.002 0.000 0.279 272 K C 0.254 176.829 176.600 -0.043 0.000 1.027 272 K CA 0.175 56.434 56.287 -0.047 0.000 0.969 272 K CB 0.613 33.067 32.500 -0.076 0.000 0.954 272 K HN 0.115 nan 8.250 nan 0.000 0.474 273 T N 2.388 116.929 114.554 -0.021 0.000 2.761 273 T HA 0.024 4.373 4.350 -0.002 0.000 0.296 273 T C -0.400 174.338 174.700 0.063 0.000 0.934 273 T CA -0.283 61.821 62.100 0.007 0.000 1.091 273 T CB 0.476 69.331 68.868 -0.021 0.000 0.896 273 T HN 0.425 nan 8.240 nan 0.000 0.515 274 D N 3.253 123.663 120.400 0.017 0.000 2.392 274 D HA 0.389 5.028 4.640 -0.002 0.000 0.228 274 D C -0.833 175.473 176.300 0.010 0.000 1.074 274 D CA -0.576 53.396 54.000 -0.047 0.000 0.838 274 D CB 0.246 40.981 40.800 -0.109 0.000 1.067 274 D HN 0.547 nan 8.370 nan 0.000 0.511 275 Y N -0.514 119.703 120.300 -0.139 0.000 2.644 275 Y HA 0.575 5.124 4.550 -0.002 0.000 0.338 275 Y C -0.536 175.313 175.900 -0.086 0.000 1.119 275 Y CA -1.348 56.667 58.100 -0.141 0.000 1.060 275 Y CB 0.668 39.007 38.460 -0.201 0.000 1.294 275 Y HN 0.003 nan 8.280 nan 0.000 0.472 276 T N 3.195 117.761 114.554 0.021 0.000 2.848 276 T HA 0.251 4.600 4.350 -0.002 0.000 0.283 276 T C 1.270 175.993 174.700 0.038 0.000 0.919 276 T CA 0.115 62.183 62.100 -0.054 0.000 1.071 276 T CB -0.430 68.429 68.868 -0.014 0.000 0.912 276 T HN 0.668 nan 8.240 nan 0.000 0.570 277 I N 2.489 122.922 120.570 -0.228 0.000 2.286 277 I HA 0.016 4.185 4.170 -0.002 0.000 0.245 277 I C 0.605 176.773 176.117 0.085 0.000 1.104 277 I CA 0.988 62.259 61.300 -0.049 0.000 1.397 277 I CB 0.046 38.005 38.000 -0.068 0.000 1.072 277 I HN 0.684 nan 8.210 nan 0.000 0.417 278 Y N -2.064 118.188 120.300 -0.079 0.000 2.670 278 Y HA 0.618 5.167 4.550 -0.001 0.000 0.334 278 Y C -1.013 174.815 175.900 -0.120 0.000 1.185 278 Y CA -1.401 56.615 58.100 -0.140 0.000 1.053 278 Y CB 0.908 39.241 38.460 -0.211 0.000 1.298 278 Y HN -0.377 nan 8.280 nan 0.000 0.459 279 T N 2.331 116.885 114.554 -0.001 0.000 2.879 279 T HA 0.642 4.991 4.350 -0.002 0.000 0.290 279 T C -0.986 173.733 174.700 0.032 0.000 0.993 279 T CA -0.736 61.245 62.100 -0.197 0.000 0.975 279 T CB 1.159 69.661 68.868 -0.610 0.000 0.981 279 T HN 0.893 nan 8.240 nan 0.000 0.439 280 S N 1.462 117.309 115.700 0.245 0.000 2.599 280 S HA 0.974 5.444 4.470 -0.002 0.000 0.294 280 S C -0.737 174.054 174.600 0.317 0.000 1.094 280 S CA -0.992 57.407 58.200 0.332 0.000 0.931 280 S CB 2.116 65.514 63.200 0.330 0.000 1.093 280 S HN 1.047 nan 8.310 nan 0.000 0.488 281 A N 1.807 124.721 122.820 0.156 0.000 2.566 281 A HA 0.931 5.250 4.320 -0.002 0.000 0.292 281 A C -0.761 176.835 177.584 0.020 0.000 1.112 281 A CA -1.033 51.004 52.037 -0.000 0.000 0.707 281 A CB 1.714 20.541 19.000 -0.289 0.000 1.302 281 A HN 1.515 nan 8.150 nan 0.000 0.409 282 M N -0.248 119.430 119.600 0.130 0.000 2.534 282 M HA 0.660 5.139 4.480 -0.002 0.000 0.280 282 M C -1.690 174.747 176.300 0.227 0.000 1.217 282 M CA -0.487 54.960 55.300 0.245 0.000 0.893 282 M CB 1.413 34.222 32.600 0.348 0.000 1.730 282 M HN 1.016 nan 8.290 nan 0.000 0.483 283 C N 1.914 121.350 119.300 0.226 0.000 2.364 283 C HA 0.828 5.287 4.460 -0.002 0.000 0.324 283 C C 1.401 176.470 174.990 0.131 0.000 1.234 283 C CA 0.488 59.603 59.018 0.162 0.000 1.417 283 C CB 1.026 28.869 27.740 0.173 0.000 2.101 283 C HN 1.095 nan 8.230 nan 0.000 0.466 284 A N 3.457 126.339 122.820 0.102 0.000 1.898 284 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 284 A C 1.903 179.520 177.584 0.054 0.000 1.181 284 A CA 1.689 53.771 52.037 0.075 0.000 0.620 284 A CB -0.355 18.678 19.000 0.055 0.000 0.819 284 A HN 0.905 nan 8.150 nan 0.000 0.442 285 Q N 0.123 119.952 119.800 0.049 0.000 2.123 285 Q HA -0.065 4.274 4.340 -0.002 0.000 0.199 285 Q C 2.374 178.398 176.000 0.039 0.000 0.966 285 Q CA 1.951 57.775 55.803 0.035 0.000 0.845 285 Q CB -0.290 28.465 28.738 0.029 0.000 0.907 285 Q HN 0.806 nan 8.270 nan 0.000 0.439 286 S N -0.887 114.846 115.700 0.056 0.000 2.503 286 S HA 0.094 4.563 4.470 -0.002 0.000 0.217 286 S C 0.361 174.991 174.600 0.050 0.000 0.999 286 S CA 0.155 58.386 58.200 0.052 0.000 0.914 286 S CB 0.180 63.422 63.200 0.070 0.000 0.782 286 S HN 0.186 nan 8.310 nan 0.000 0.520 287 K N 1.078 121.519 120.400 0.068 0.000 3.069 287 K HA -0.116 4.203 4.320 -0.002 0.000 0.267 287 K C -1.020 175.617 176.600 0.061 0.000 1.082 287 K CA 0.773 57.106 56.287 0.077 0.000 0.782 287 K CB -2.456 30.081 32.500 0.061 0.000 1.230 287 K HN 0.433 nan 8.250 nan 0.000 0.488 288 N N 0.560 119.284 118.700 0.040 0.000 2.529 288 N HA 0.230 4.969 4.740 -0.002 0.000 0.278 288 N C -0.842 174.631 175.510 -0.062 0.000 1.146 288 N CA -0.207 52.784 53.050 -0.097 0.000 0.980 288 N CB 0.531 38.880 38.487 -0.230 0.000 1.124 288 N HN 0.184 nan 8.380 nan 0.000 0.458 289 Y N 2.020 122.150 120.300 -0.283 0.000 2.341 289 Y HA 0.396 4.945 4.550 -0.001 0.000 0.338 289 Y C -1.352 174.427 175.900 -0.202 0.000 0.965 289 Y CA -0.729 57.315 58.100 -0.093 0.000 1.108 289 Y CB 0.630 39.093 38.460 0.005 0.000 1.180 289 Y HN 0.432 nan 8.280 nan 0.000 0.458 290 Y N 6.541 126.664 120.300 -0.294 0.000 2.485 290 Y HA 0.615 5.164 4.550 -0.001 0.000 0.345 290 Y C -0.980 174.951 175.900 0.052 0.000 0.998 290 Y CA -1.151 56.911 58.100 -0.063 0.000 1.059 290 Y CB 1.723 40.124 38.460 -0.099 0.000 1.234 290 Y HN 0.512 nan 8.280 nan 0.000 0.461 291 F N 0.153 120.187 119.950 0.139 0.000 2.641 291 F HA 0.789 5.315 4.527 -0.002 0.000 0.308 291 F C -1.648 174.164 175.800 0.020 0.000 1.105 291 F CA -1.531 56.522 58.000 0.088 0.000 0.964 291 F CB 1.567 40.589 39.000 0.037 0.000 1.294 291 F HN 0.417 nan 8.300 nan 0.000 0.442 292 K N 2.707 123.044 120.400 -0.105 0.000 2.395 292 K HA 0.897 5.216 4.320 -0.002 0.000 0.245 292 K C -1.936 174.598 176.600 -0.110 0.000 1.017 292 K CA -0.990 55.161 56.287 -0.226 0.000 0.852 292 K CB 2.850 35.184 32.500 -0.276 0.000 1.311 292 K HN 0.846 nan 8.250 nan 0.000 0.452 293 L N 0.755 121.899 121.223 -0.132 0.000 2.309 293 L HA 0.343 4.682 4.340 -0.002 0.000 0.261 293 L C 0.820 177.670 176.870 -0.033 0.000 1.021 293 L CA -1.103 53.676 54.840 -0.103 0.000 0.823 293 L CB 1.268 43.239 42.059 -0.145 0.000 1.366 293 L HN 0.742 nan 8.230 nan 0.000 0.423 294 Y N 0.854 121.132 120.300 -0.036 0.000 2.102 294 Y HA -0.308 4.242 4.550 -0.002 0.000 0.280 294 Y C 1.714 177.613 175.900 -0.002 0.000 1.178 294 Y CA 2.188 60.301 58.100 0.022 0.000 1.146 294 Y CB 0.198 38.752 38.460 0.156 0.000 0.968 294 Y HN 0.601 nan 8.280 nan 0.000 0.504 295 D N -0.441 120.070 120.400 0.184 0.000 2.340 295 D HA -0.006 4.633 4.640 -0.002 0.000 0.220 295 D C -0.282 176.024 176.300 0.010 0.000 1.039 295 D CA 0.466 54.530 54.000 0.108 0.000 0.866 295 D CB -0.164 40.738 40.800 0.169 0.000 0.913 295 D HN 0.204 nan 8.370 nan 0.000 0.523 296 N N -0.090 118.588 118.700 -0.037 0.000 2.549 296 N HA -0.010 4.729 4.740 -0.002 0.000 0.290 296 N C -0.044 175.400 175.510 -0.110 0.000 1.122 296 N CA -0.220 52.795 53.050 -0.059 0.000 0.885 296 N CB 1.788 40.255 38.487 -0.033 0.000 1.455 296 N HN -0.351 nan 8.380 nan 0.000 0.521 297 S N 2.304 117.939 115.700 -0.109 0.000 2.496 297 S HA 0.110 4.579 4.470 -0.002 0.000 0.224 297 S C 0.718 175.251 174.600 -0.111 0.000 0.996 297 S CA 0.232 58.357 58.200 -0.124 0.000 0.927 297 S CB 0.017 63.155 63.200 -0.103 0.000 0.774 297 S HN 0.543 nan 8.310 nan 0.000 0.524 298 R N 1.446 121.885 120.500 -0.102 0.000 2.347 298 R HA 0.289 4.628 4.340 -0.002 0.000 0.304 298 R C -0.787 175.427 176.300 -0.143 0.000 1.072 298 R CA -0.246 55.798 56.100 -0.095 0.000 0.980 298 R CB 0.278 30.532 30.300 -0.077 0.000 0.986 298 R HN 0.323 nan 8.270 nan 0.000 0.448 299 I N 2.997 123.507 120.570 -0.099 0.000 2.496 299 I HA 0.045 4.214 4.170 -0.002 0.000 0.285 299 I C 0.291 176.303 176.117 -0.175 0.000 1.080 299 I CA 0.330 61.565 61.300 -0.107 0.000 1.404 299 I CB 1.539 39.578 38.000 0.066 0.000 1.403 299 I HN 0.536 nan 8.210 nan 0.000 0.539 300 S N 4.343 119.798 115.700 -0.408 0.000 2.593 300 S HA 0.836 5.305 4.470 -0.002 0.000 0.297 300 S C -0.309 174.163 174.600 -0.215 0.000 1.112 300 S CA -0.638 57.343 58.200 -0.366 0.000 1.043 300 S CB 1.850 64.685 63.200 -0.607 0.000 1.054 300 S HN 0.734 nan 8.310 nan 0.000 0.516 301 A N 1.782 124.524 122.820 -0.130 0.000 2.475 301 A HA 0.813 5.132 4.320 -0.002 0.000 0.301 301 A C -1.356 176.102 177.584 -0.210 0.000 1.059 301 A CA -0.600 51.306 52.037 -0.218 0.000 0.710 301 A CB 1.292 20.073 19.000 -0.365 0.000 1.288 301 A HN 0.591 nan 8.150 nan 0.000 0.408 302 V N 1.288 121.067 119.914 -0.225 0.000 2.588 302 V HA 0.613 4.733 4.120 -0.002 0.000 0.304 302 V C 0.214 176.188 176.094 -0.201 0.000 1.042 302 V CA -0.471 61.641 62.300 -0.314 0.000 0.877 302 V CB 1.920 33.477 31.823 -0.443 0.000 0.996 302 V HN 0.990 nan 8.190 nan 0.000 0.425 303 S N 4.312 119.916 115.700 -0.161 0.000 2.422 303 S HA 0.324 4.793 4.470 -0.002 0.000 0.308 303 S C 0.706 175.286 174.600 -0.033 0.000 1.097 303 S CA -0.560 57.590 58.200 -0.084 0.000 1.099 303 S CB 1.014 64.178 63.200 -0.060 0.000 0.976 303 S HN 0.679 nan 8.310 nan 0.000 0.471 304 L N 5.853 127.074 121.223 -0.003 0.000 2.017 304 L HA 0.038 4.377 4.340 -0.002 0.000 0.208 304 L C 1.868 178.753 176.870 0.026 0.000 1.073 304 L CA 2.022 56.875 54.840 0.021 0.000 0.745 304 L CB -0.615 41.470 42.059 0.043 0.000 0.894 304 L HN 0.692 nan 8.230 nan 0.000 0.432 305 M N -0.614 118.999 119.600 0.023 0.000 2.562 305 M HA 0.111 4.590 4.480 -0.002 0.000 0.257 305 M C 2.144 178.458 176.300 0.023 0.000 1.099 305 M CA 0.998 56.313 55.300 0.025 0.000 1.099 305 M CB -1.758 30.857 32.600 0.024 0.000 1.427 305 M HN 0.415 nan 8.290 nan 0.000 0.489 306 A N -0.268 122.564 122.820 0.021 0.000 2.168 306 A HA -0.017 4.302 4.320 -0.002 0.000 0.215 306 A C 1.017 178.624 177.584 0.037 0.000 1.152 306 A CA 0.800 52.852 52.037 0.025 0.000 0.716 306 A CB -0.131 18.882 19.000 0.021 0.000 0.794 306 A HN 0.316 nan 8.150 nan 0.000 0.465 307 E N -0.135 120.090 120.200 0.041 0.000 2.243 307 E HA 0.155 4.504 4.350 -0.002 0.000 0.260 307 E C -0.812 175.804 176.600 0.026 0.000 0.985 307 E CA -0.951 55.474 56.400 0.042 0.000 0.858 307 E CB 0.366 30.100 29.700 0.057 0.000 1.210 307 E HN 0.213 nan 8.360 nan 0.000 0.411 308 N N 1.647 120.358 118.700 0.018 0.000 2.400 308 N HA -0.001 4.738 4.740 -0.002 0.000 0.267 308 N C 0.507 176.022 175.510 0.007 0.000 1.208 308 N CA 0.161 53.218 53.050 0.012 0.000 0.951 308 N CB -0.061 38.429 38.487 0.006 0.000 1.227 308 N HN 0.396 nan 8.380 nan 0.000 0.488 309 L N 2.296 123.528 121.223 0.015 0.000 2.622 309 L HA 0.007 4.346 4.340 -0.002 0.000 0.233 309 L C 0.434 177.314 176.870 0.017 0.000 1.156 309 L CA 0.561 55.411 54.840 0.015 0.000 0.866 309 L CB -0.281 41.799 42.059 0.034 0.000 0.980 309 L HN 0.517 nan 8.230 nan 0.000 0.448 310 N N -1.074 117.636 118.700 0.016 0.000 2.214 310 N HA -0.001 4.738 4.740 -0.002 0.000 0.214 310 N C 0.562 176.081 175.510 0.015 0.000 1.132 310 N CA -0.204 52.857 53.050 0.017 0.000 0.856 310 N CB 0.546 39.042 38.487 0.014 0.000 1.020 310 N HN 0.067 nan 8.380 nan 0.000 0.509 311 S N 0.595 116.301 115.700 0.010 0.000 2.566 311 S HA -0.109 4.361 4.470 -0.002 0.000 0.280 311 S C 1.387 176.007 174.600 0.034 0.000 1.343 311 S CA -0.152 58.053 58.200 0.008 0.000 1.036 311 S CB 1.251 64.444 63.200 -0.011 0.000 0.866 311 S HN 0.431 nan 8.310 nan 0.000 0.526 312 Q N 1.853 121.672 119.800 0.031 0.000 2.187 312 Q HA 0.009 4.348 4.340 -0.002 0.000 0.199 312 Q C -0.437 175.638 176.000 0.124 0.000 0.957 312 Q CA 0.984 56.815 55.803 0.047 0.000 0.857 312 Q CB 0.118 28.861 28.738 0.009 0.000 0.929 312 Q HN 0.738 nan 8.270 nan 0.000 0.453 313 D N 0.144 120.598 120.400 0.090 0.000 2.272 313 D HA 0.298 4.937 4.640 -0.002 0.000 0.247 313 D C -0.394 175.893 176.300 -0.021 0.000 0.990 313 D CA -0.576 53.492 54.000 0.113 0.000 0.931 313 D CB 1.223 42.040 40.800 0.029 0.000 1.195 313 D HN 0.171 nan 8.370 nan 0.000 0.477 314 L N 0.652 121.792 121.223 -0.137 0.000 2.529 314 L HA 0.087 4.426 4.340 -0.002 0.000 0.287 314 L C 0.287 177.026 176.870 -0.219 0.000 1.241 314 L CA 0.348 55.006 54.840 -0.304 0.000 0.857 314 L CB -0.012 41.836 42.059 -0.352 0.000 1.113 314 L HN 0.165 nan 8.230 nan 0.000 0.504 315 I N 1.627 122.054 120.570 -0.239 0.000 2.378 315 I HA 0.332 4.501 4.170 -0.002 0.000 0.291 315 I C 0.213 176.126 176.117 -0.340 0.000 0.992 315 I CA -0.177 60.962 61.300 -0.268 0.000 1.154 315 I CB 1.859 39.747 38.000 -0.186 0.000 1.315 315 I HN 0.661 nan 8.210 nan 0.000 0.448 316 T N 1.981 116.249 114.554 -0.476 0.000 2.924 316 T HA 0.743 5.093 4.350 -0.002 0.000 0.291 316 T C -0.801 173.477 174.700 -0.704 0.000 1.045 316 T CA -0.719 61.128 62.100 -0.421 0.000 1.015 316 T CB 1.680 70.391 68.868 -0.261 0.000 1.103 316 T HN 0.170 nan 8.240 nan 0.000 0.496 317 F N 0.543 120.451 119.950 -0.070 0.000 2.562 317 F HA 0.452 4.978 4.527 -0.001 0.000 0.319 317 F C 0.136 175.950 175.800 0.023 0.000 1.154 317 F CA -1.018 56.986 58.000 0.007 0.000 0.931 317 F CB 1.956 40.994 39.000 0.062 0.000 1.198 317 F HN 0.459 nan 8.300 nan 0.000 0.444 318 E N 1.555 121.865 120.200 0.183 0.000 2.373 318 E HA 0.078 4.427 4.350 -0.002 0.000 0.263 318 E C -0.639 176.179 176.600 0.364 0.000 1.073 318 E CA -0.408 56.078 56.400 0.145 0.000 0.894 318 E CB 0.690 30.440 29.700 0.083 0.000 1.008 318 E HN 0.376 nan 8.360 nan 0.000 0.420 319 W N 1.159 122.528 121.300 0.116 0.000 2.158 319 W HA 0.055 4.714 4.660 -0.001 0.000 0.339 319 W C 0.603 177.233 176.519 0.184 0.000 1.294 319 W CA -0.160 57.305 57.345 0.200 0.000 1.231 319 W CB 0.044 29.599 29.460 0.158 0.000 1.143 319 W HN 0.275 nan 8.180 nan 0.000 0.571 320 D N 2.189 122.834 120.400 0.407 0.000 2.472 320 D HA 0.223 4.862 4.640 -0.002 0.000 0.234 320 D C 0.718 177.137 176.300 0.198 0.000 1.088 320 D CA -0.384 53.763 54.000 0.245 0.000 0.882 320 D CB 0.414 41.317 40.800 0.171 0.000 1.037 320 D HN 0.267 nan 8.370 nan 0.000 0.520 321 R N 2.073 122.701 120.500 0.215 0.000 2.323 321 R HA 0.049 4.388 4.340 -0.002 0.000 0.198 321 R C 0.739 177.111 176.300 0.121 0.000 0.988 321 R CA 0.193 56.404 56.100 0.184 0.000 1.041 321 R CB 0.232 30.670 30.300 0.229 0.000 0.926 321 R HN 0.176 nan 8.270 nan 0.000 0.476 322 K N 1.271 121.729 120.400 0.096 0.000 2.234 322 K HA 0.020 4.339 4.320 -0.002 0.000 0.282 322 K C -0.353 176.270 176.600 0.039 0.000 1.039 322 K CA -0.503 55.822 56.287 0.065 0.000 0.928 322 K CB 0.962 33.497 32.500 0.059 0.000 1.039 322 K HN -0.277 nan 8.250 nan 0.000 0.470 323 Q N 2.989 122.804 119.800 0.025 0.000 2.242 323 Q HA -0.076 4.263 4.340 -0.002 0.000 0.284 323 Q C -0.962 175.037 176.000 -0.002 0.000 1.130 323 Q CA 0.668 56.471 55.803 0.001 0.000 0.940 323 Q CB 0.332 29.066 28.738 -0.006 0.000 1.146 323 Q HN 0.414 nan 8.270 nan 0.000 0.388 324 D N 5.017 125.410 120.400 -0.012 0.000 2.551 324 D HA 0.117 4.756 4.640 -0.002 0.000 0.223 324 D C -0.653 175.639 176.300 -0.014 0.000 1.144 324 D CA -0.083 53.911 54.000 -0.010 0.000 1.025 324 D CB -0.345 40.446 40.800 -0.016 0.000 1.085 324 D HN 0.565 nan 8.370 nan 0.000 0.506 325 I N 2.624 123.190 120.570 -0.008 0.000 2.352 325 I HA 0.091 4.260 4.170 -0.002 0.000 0.290 325 I C 0.955 177.069 176.117 -0.006 0.000 1.036 325 I CA -0.566 60.729 61.300 -0.009 0.000 1.336 325 I CB 0.939 38.935 38.000 -0.006 0.000 1.407 325 I HN -0.034 nan 8.210 nan 0.000 0.497 326 K N 7.117 127.513 120.400 -0.008 0.000 2.349 326 K HA 0.173 4.492 4.320 -0.002 0.000 0.288 326 K C -0.456 176.142 176.600 -0.003 0.000 1.058 326 K CA -0.350 55.934 56.287 -0.005 0.000 0.953 326 K CB 0.526 33.022 32.500 -0.006 0.000 0.997 326 K HN 0.531 nan 8.250 nan 0.000 0.477 327 Q N 4.657 124.456 119.800 -0.001 0.000 2.314 327 Q HA 0.131 4.470 4.340 -0.002 0.000 0.257 327 Q C 0.446 176.446 176.000 -0.000 0.000 0.975 327 Q CA -0.174 55.629 55.803 -0.000 0.000 0.933 327 Q CB 1.063 29.802 28.738 0.002 0.000 1.195 327 Q HN 0.637 nan 8.270 nan 0.000 0.426 328 L N 2.184 123.406 121.223 -0.001 0.000 2.591 328 L HA 0.108 4.447 4.340 -0.002 0.000 0.228 328 L C 0.413 177.283 176.870 -0.000 0.000 1.133 328 L CA 0.025 54.864 54.840 -0.001 0.000 0.880 328 L CB -0.565 41.492 42.059 -0.002 0.000 1.033 328 L HN 0.698 nan 8.230 nan 0.000 0.450 329 N N 0.000 118.700 118.700 0.000 0.000 1.763 329 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 329 N CA 0.000 53.050 53.050 0.001 0.000 0.885 329 N CB 0.000 38.487 38.487 0.000 0.000 1.341 329 N HN 0.000 nan 8.380 nan 0.000 0.667