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_E 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 RKQDIKQLNQ 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 0.000 175.027 174.990 0.062 0.000 1.270 1 C CA 0.000 59.036 59.018 0.029 0.000 1.963 1 C CB 0.000 27.766 27.740 0.043 0.000 2.134 2 S N 0.626 116.335 115.700 0.015 0.000 2.564 2 S HA 0.965 5.435 4.470 0.000 0.000 0.274 2 S C -0.896 173.679 174.600 -0.041 0.000 1.124 2 S CA -0.515 57.691 58.200 0.010 0.000 0.869 2 S CB 2.021 65.228 63.200 0.011 0.000 1.105 2 S HN 1.405 nan 8.310 nan 0.000 0.472 3 S N 1.112 116.777 115.700 -0.058 0.000 2.547 3 S HA 0.878 5.348 4.470 0.000 0.000 0.270 3 S C -1.303 173.230 174.600 -0.112 0.000 1.150 3 S CA -0.995 57.131 58.200 -0.123 0.000 0.850 3 S CB 1.105 64.325 63.200 0.033 0.000 1.118 3 S HN 1.255 nan 8.310 nan 0.000 0.461 4 L N -0.960 120.152 121.223 -0.185 0.000 2.671 4 L HA 0.958 5.298 4.340 0.000 0.000 0.259 4 L C -0.924 175.953 176.870 0.010 0.000 1.021 4 L CA -0.949 53.854 54.840 -0.063 0.000 0.871 4 L CB 1.609 43.612 42.059 -0.093 0.000 1.472 4 L HN 0.915 nan 8.230 nan 0.000 0.410 5 S N 0.640 116.410 115.700 0.118 0.000 2.607 5 S HA 0.923 5.393 4.470 0.000 0.000 0.303 5 S C -0.390 174.237 174.600 0.045 0.000 1.086 5 S CA -0.644 57.642 58.200 0.143 0.000 0.995 5 S CB 1.968 65.290 63.200 0.204 0.000 1.084 5 S HN 0.932 nan 8.310 nan 0.000 0.507 6 I N -1.955 118.633 120.570 0.030 0.000 3.264 6 I HA 0.878 5.048 4.170 0.000 0.000 0.315 6 I C -0.972 175.151 176.117 0.009 0.000 1.154 6 I CA -1.452 59.849 61.300 0.003 0.000 0.962 6 I CB 2.073 40.060 38.000 -0.021 0.000 1.265 6 I HN 0.638 nan 8.210 nan 0.000 0.463 7 R N 1.706 122.204 120.500 -0.002 0.000 2.513 7 R HA 0.529 4.869 4.340 0.000 0.000 0.301 7 R C -0.572 175.722 176.300 -0.010 0.000 0.968 7 R CA -0.148 55.952 56.100 -0.000 0.000 0.872 7 R CB 1.532 31.833 30.300 0.002 0.000 1.177 7 R HN 0.960 nan 8.270 nan 0.000 0.444 8 T N -0.096 114.451 114.554 -0.012 0.000 2.788 8 T HA 0.102 4.452 4.350 0.000 0.000 0.287 8 T C 1.265 175.957 174.700 -0.013 0.000 1.007 8 T CA 0.142 62.231 62.100 -0.019 0.000 1.005 8 T CB 1.076 69.930 68.868 -0.023 0.000 1.012 8 T HN 0.706 nan 8.240 nan 0.000 0.530 9 T N -1.698 112.848 114.554 -0.014 0.000 2.995 9 T HA -0.080 4.270 4.350 0.000 0.000 0.269 9 T C 1.088 175.783 174.700 -0.007 0.000 1.091 9 T CA 0.993 63.087 62.100 -0.010 0.000 1.128 9 T CB -0.496 68.366 68.868 -0.011 0.000 0.891 9 T HN 0.820 nan 8.240 nan 0.000 0.492 10 D N 1.297 121.692 120.400 -0.008 0.000 2.370 10 D HA 0.043 4.683 4.640 0.000 0.000 0.230 10 D C -0.217 176.082 176.300 -0.002 0.000 1.143 10 D CA -0.261 53.736 54.000 -0.005 0.000 0.834 10 D CB -0.722 40.075 40.800 -0.005 0.000 0.944 10 D HN 0.348 nan 8.370 nan 0.000 0.504 11 D N 0.209 120.608 120.400 -0.002 0.000 2.775 11 D HA -0.148 4.492 4.640 0.000 0.000 0.235 11 D C -0.487 175.817 176.300 0.006 0.000 1.120 11 D CA 0.664 54.665 54.000 0.002 0.000 0.708 11 D CB -1.165 39.636 40.800 0.002 0.000 1.084 11 D HN 0.507 nan 8.370 nan 0.000 0.434 12 K N 0.241 120.644 120.400 0.005 0.000 2.164 12 K HA 0.522 4.842 4.320 0.000 0.000 0.258 12 K C -0.079 176.531 176.600 0.016 0.000 0.951 12 K CA -0.499 55.795 56.287 0.013 0.000 0.844 12 K CB 1.918 34.425 32.500 0.011 0.000 1.099 12 K HN -0.164 nan 8.250 nan 0.000 0.435 13 S N 2.262 117.980 115.700 0.030 0.000 2.462 13 S HA 0.485 4.956 4.470 0.000 0.000 0.294 13 S C -0.839 173.799 174.600 0.065 0.000 1.144 13 S CA -0.700 57.526 58.200 0.043 0.000 1.088 13 S CB 0.434 63.663 63.200 0.048 0.000 1.009 13 S HN 0.286 nan 8.310 nan 0.000 0.484 14 L N 3.206 124.468 121.223 0.066 0.000 2.354 14 L HA 0.729 5.070 4.340 0.000 0.000 0.264 14 L C -0.840 176.127 176.870 0.160 0.000 1.008 14 L CA -0.534 54.357 54.840 0.084 0.000 0.819 14 L CB 1.529 43.581 42.059 -0.011 0.000 1.339 14 L HN 0.661 nan 8.230 nan 0.000 0.420 15 F N 1.390 121.353 119.950 0.021 0.000 2.578 15 F HA 0.884 5.411 4.527 0.000 0.000 0.311 15 F C -0.964 174.867 175.800 0.053 0.000 1.094 15 F CA -0.531 57.489 58.000 0.032 0.000 0.923 15 F CB 1.707 40.738 39.000 0.051 0.000 1.230 15 F HN 0.557 nan 8.300 nan 0.000 0.450 16 A N 4.665 126.927 122.820 -0.931 0.000 2.539 16 A HA 0.958 5.278 4.320 0.000 0.000 0.296 16 A C -1.527 175.601 177.584 -0.759 0.000 1.073 16 A CA -0.938 50.737 52.037 -0.604 0.000 0.700 16 A CB 1.928 20.835 19.000 -0.155 0.000 1.296 16 A HN 0.997 nan 8.150 nan 0.000 0.405 17 R N -0.747 119.553 120.500 -0.332 0.000 2.707 17 R HA 0.727 5.067 4.340 0.000 0.000 0.272 17 R C -0.657 175.559 176.300 -0.140 0.000 1.011 17 R CA -0.027 55.942 56.100 -0.218 0.000 0.893 17 R CB 0.630 30.870 30.300 -0.099 0.000 1.233 17 R HN 0.763 nan 8.270 nan 0.000 0.464 18 T N -0.565 113.894 114.554 -0.158 0.000 2.922 18 T HA 0.567 4.917 4.350 0.000 0.000 0.285 18 T C -0.053 174.462 174.700 -0.308 0.000 1.005 18 T CA -0.853 61.106 62.100 -0.234 0.000 1.061 18 T CB 1.113 69.889 68.868 -0.155 0.000 1.007 18 T HN 0.629 nan 8.240 nan 0.000 0.502 19 M N 2.933 122.216 119.600 -0.528 0.000 2.072 19 M HA 0.445 4.925 4.480 0.000 0.000 0.331 19 M C -1.913 174.186 176.300 -0.336 0.000 1.004 19 M CA -0.714 54.285 55.300 -0.503 0.000 0.952 19 M CB 0.700 32.723 32.600 -0.962 0.000 1.511 19 M HN 0.504 nan 8.290 nan 0.000 0.422 20 D N 5.266 125.545 120.400 -0.203 0.000 2.308 20 D HA 0.596 5.236 4.640 0.000 0.000 0.242 20 D C -1.336 174.915 176.300 -0.081 0.000 1.059 20 D CA 0.319 54.210 54.000 -0.182 0.000 0.830 20 D CB 1.296 42.015 40.800 -0.135 0.000 1.161 20 D HN 0.543 nan 8.370 nan 0.000 0.494 21 F N -0.371 119.320 119.950 -0.430 0.000 2.831 21 F HA 0.222 4.749 4.527 0.000 0.000 0.318 21 F C 0.932 176.510 175.800 -0.371 0.000 1.174 21 F CA -0.647 57.133 58.000 -0.368 0.000 0.918 21 F CB 1.272 40.086 39.000 -0.309 0.000 1.364 21 F HN 0.169 nan 8.300 nan 0.000 0.475 22 T N -1.146 113.050 114.554 -0.596 0.000 3.022 22 T HA 0.347 4.698 4.350 0.000 0.000 0.250 22 T C -0.051 174.630 174.700 -0.033 0.000 1.060 22 T CA 0.428 62.343 62.100 -0.309 0.000 1.013 22 T CB -0.193 68.420 68.868 -0.426 0.000 0.982 22 T HN 0.442 nan 8.240 nan 0.000 0.508 23 M N -0.301 119.371 119.600 0.119 0.000 2.569 23 M HA 0.632 5.112 4.480 0.000 0.000 0.279 23 M C -1.832 174.611 176.300 0.238 0.000 1.253 23 M CA -0.866 54.555 55.300 0.202 0.000 0.867 23 M CB 2.021 34.732 32.600 0.185 0.000 1.727 23 M HN -0.259 nan 8.290 nan 0.000 0.467 24 E N 2.353 122.670 120.200 0.195 0.000 2.546 24 E HA 0.359 4.710 4.350 0.000 0.000 0.227 24 E C -2.453 174.198 176.600 0.085 0.000 1.009 24 E CA -1.724 54.781 56.400 0.175 0.000 0.813 24 E CB 0.483 30.341 29.700 0.264 0.000 1.269 24 E HN 0.487 nan 8.360 nan 0.000 0.432 25 P HA -0.004 nan 4.420 nan 0.000 0.272 25 P C -0.139 177.125 177.300 -0.061 0.000 1.223 25 P CA -0.347 62.757 63.100 0.007 0.000 0.784 25 P CB 0.714 32.418 31.700 0.006 0.000 0.923 26 D N 0.742 121.087 120.400 -0.091 0.000 2.570 26 D HA 0.070 4.710 4.640 0.000 0.000 0.243 26 D C -0.596 175.550 176.300 -0.257 0.000 1.171 26 D CA 0.985 54.873 54.000 -0.186 0.000 0.879 26 D CB -0.002 40.716 40.800 -0.136 0.000 1.143 26 D HN 0.162 nan 8.370 nan 0.000 0.511 27 S N 2.962 118.348 115.700 -0.524 0.000 2.599 27 S HA 0.759 5.229 4.470 0.000 0.000 0.287 27 S C -0.703 173.327 174.600 -0.949 0.000 1.105 27 S CA -1.042 56.823 58.200 -0.558 0.000 0.899 27 S CB 2.043 65.045 63.200 -0.330 0.000 1.100 27 S HN 0.613 nan 8.310 nan 0.000 0.482 28 K N -0.860 119.194 120.400 -0.577 0.000 2.615 28 K HA 0.519 4.840 4.320 0.000 0.000 0.291 28 K C -1.778 174.676 176.600 -0.243 0.000 1.017 28 K CA -0.909 55.118 56.287 -0.434 0.000 0.882 28 K CB 0.583 32.898 32.500 -0.309 0.000 1.522 28 K HN 0.319 nan 8.250 nan 0.000 0.412 29 V N 2.116 121.950 119.914 -0.134 0.000 2.555 29 V HA 0.266 4.386 4.120 0.000 0.000 0.286 29 V C 0.054 176.107 176.094 -0.067 0.000 1.044 29 V CA -0.157 62.053 62.300 -0.149 0.000 1.026 29 V CB 0.318 32.117 31.823 -0.041 0.000 0.981 29 V HN 0.512 nan 8.190 nan 0.000 0.480 30 I N 5.884 126.343 120.570 -0.185 0.000 2.406 30 I HA 0.468 4.638 4.170 0.000 0.000 0.290 30 I C -0.400 175.597 176.117 -0.200 0.000 0.999 30 I CA -0.384 60.801 61.300 -0.192 0.000 1.124 30 I CB 1.933 39.778 38.000 -0.259 0.000 1.289 30 I HN 0.420 nan 8.210 nan 0.000 0.441 31 I N 6.671 127.143 120.570 -0.164 0.000 2.315 31 I HA 0.257 4.427 4.170 0.000 0.000 0.291 31 I C -0.398 175.477 176.117 -0.404 0.000 1.006 31 I CA -0.674 60.494 61.300 -0.220 0.000 1.265 31 I CB 1.450 39.412 38.000 -0.063 0.000 1.387 31 I HN 0.205 nan 8.210 nan 0.000 0.475 32 V N 9.297 128.816 119.914 -0.659 0.000 2.364 32 V HA 0.310 4.430 4.120 0.000 0.000 0.272 32 V C -1.898 173.868 176.094 -0.547 0.000 1.036 32 V CA -1.538 60.275 62.300 -0.812 0.000 0.880 32 V CB 0.952 31.978 31.823 -1.330 0.000 0.991 32 V HN 0.576 nan 8.190 nan 0.000 0.460 33 P HA 0.308 nan 4.420 nan 0.000 0.276 33 P C -0.403 176.883 177.300 -0.024 0.000 1.261 33 P CA -0.796 62.233 63.100 -0.118 0.000 0.800 33 P CB 0.892 32.566 31.700 -0.044 0.000 1.066 34 R N 1.169 121.684 120.500 0.026 0.000 2.640 34 R HA 0.042 4.382 4.340 0.000 0.000 0.270 34 R C 0.723 177.055 176.300 0.054 0.000 1.024 34 R CA 0.243 56.374 56.100 0.052 0.000 1.085 34 R CB -0.669 29.658 30.300 0.045 0.000 0.963 34 R HN 0.517 nan 8.270 nan 0.000 0.426 35 N N 0.630 119.357 118.700 0.045 0.000 2.747 35 N HA -0.286 4.454 4.740 0.000 0.000 0.249 35 N C 0.011 175.545 175.510 0.041 0.000 1.107 35 N CA 1.164 54.228 53.050 0.022 0.000 0.707 35 N CB -1.368 37.116 38.487 -0.005 0.000 1.054 35 N HN 0.692 nan 8.380 nan 0.000 0.555 36 Y N 0.821 121.094 120.300 -0.045 0.000 2.243 36 Y HA 0.159 4.709 4.550 0.000 0.000 0.293 36 Y C 1.523 177.389 175.900 -0.055 0.000 1.124 36 Y CA 1.937 60.002 58.100 -0.059 0.000 1.159 36 Y CB 0.194 38.603 38.460 -0.084 0.000 1.008 36 Y HN 0.360 nan 8.280 nan 0.000 0.527 37 G N 1.426 110.252 108.800 0.043 0.000 3.209 37 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 37 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 37 G C -1.322 173.583 174.900 0.009 0.000 1.065 37 G CA -0.319 44.756 45.100 -0.040 0.000 0.812 37 G HN 0.204 nan 8.290 nan 0.000 0.573 38 I N 2.503 123.051 120.570 -0.036 0.000 2.466 38 I HA 0.421 4.591 4.170 0.000 0.000 0.289 38 I C 0.975 176.931 176.117 -0.267 0.000 1.026 38 I CA -0.868 60.357 61.300 -0.124 0.000 1.078 38 I CB 1.894 39.852 38.000 -0.069 0.000 1.249 38 I HN 0.572 nan 8.210 nan 0.000 0.429 39 R N 3.837 124.077 120.500 -0.433 0.000 2.738 39 R HA 0.251 4.591 4.340 0.000 0.000 0.268 39 R C 0.840 176.850 176.300 -0.484 0.000 1.062 39 R CA -0.185 55.667 56.100 -0.414 0.000 1.158 39 R CB 1.134 31.221 30.300 -0.354 0.000 1.046 39 R HN 0.567 nan 8.270 nan 0.000 0.493 40 L N 1.212 122.292 121.223 -0.239 0.000 2.221 40 L HA 0.153 4.494 4.340 0.000 0.000 0.202 40 L C 0.483 177.370 176.870 0.028 0.000 1.074 40 L CA 0.792 55.530 54.840 -0.169 0.000 0.795 40 L CB 0.150 42.104 42.059 -0.176 0.000 0.960 40 L HN 0.340 nan 8.230 nan 0.000 0.458 41 L N -0.909 120.342 121.223 0.048 0.000 2.381 41 L HA 0.241 4.581 4.340 0.000 0.000 0.268 41 L C 0.651 177.615 176.870 0.158 0.000 0.997 41 L CA -0.378 54.532 54.840 0.117 0.000 0.818 41 L CB 2.423 44.508 42.059 0.044 0.000 1.310 41 L HN -0.198 nan 8.230 nan 0.000 0.416 42 E N 1.093 121.405 120.200 0.185 0.000 2.152 42 E HA -0.088 4.262 4.350 0.000 0.000 0.192 42 E C 1.165 177.815 176.600 0.084 0.000 0.983 42 E CA 1.400 57.904 56.400 0.174 0.000 0.818 42 E CB 0.317 30.077 29.700 0.100 0.000 0.758 42 E HN 0.240 nan 8.360 nan 0.000 0.467 43 K N 0.779 121.213 120.400 0.056 0.000 2.444 43 K HA 0.170 4.490 4.320 0.000 0.000 0.193 43 K C -0.249 176.366 176.600 0.026 0.000 1.024 43 K CA 0.245 56.553 56.287 0.035 0.000 1.077 43 K CB 0.311 32.828 32.500 0.029 0.000 0.833 43 K HN 0.261 nan 8.250 nan 0.000 0.517 44 E N 0.598 120.814 120.200 0.026 0.000 2.317 44 E HA 0.239 4.589 4.350 0.000 0.000 0.270 44 E C -0.468 176.131 176.600 -0.001 0.000 0.885 44 E CA -0.511 55.895 56.400 0.011 0.000 0.760 44 E CB 1.334 31.039 29.700 0.009 0.000 1.227 44 E HN 0.067 nan 8.360 nan 0.000 0.434 45 N N 1.198 119.892 118.700 -0.010 0.000 2.558 45 N HA 0.112 4.852 4.740 0.000 0.000 0.281 45 N C -0.474 175.015 175.510 -0.035 0.000 1.219 45 N CA -0.002 53.033 53.050 -0.024 0.000 0.942 45 N CB 0.680 39.154 38.487 -0.022 0.000 1.241 45 N HN 0.035 nan 8.380 nan 0.000 0.511 46 V N 1.307 121.199 119.914 -0.036 0.000 2.432 46 V HA 0.269 4.389 4.120 0.000 0.000 0.275 46 V C 0.317 176.370 176.094 -0.068 0.000 1.043 46 V CA -0.540 61.735 62.300 -0.041 0.000 0.925 46 V CB 1.762 33.569 31.823 -0.026 0.000 0.985 46 V HN 0.001 nan 8.190 nan 0.000 0.466 47 V N 6.347 126.220 119.914 -0.068 0.000 2.656 47 V HA 0.511 4.631 4.120 0.000 0.000 0.307 47 V C -0.259 175.796 176.094 -0.066 0.000 1.051 47 V CA -0.525 61.722 62.300 -0.088 0.000 0.893 47 V CB 2.151 33.918 31.823 -0.092 0.000 0.999 47 V HN 0.669 nan 8.190 nan 0.000 0.426 48 I N 3.511 124.040 120.570 -0.068 0.000 2.321 48 I HA 0.314 4.484 4.170 0.000 0.000 0.291 48 I C 0.225 176.321 176.117 -0.034 0.000 0.998 48 I CA -0.430 60.847 61.300 -0.038 0.000 1.227 48 I CB 1.371 39.360 38.000 -0.018 0.000 1.368 48 I HN 0.639 nan 8.210 nan 0.000 0.466 49 N N 6.805 125.485 118.700 -0.034 0.000 2.452 49 N HA -0.007 4.734 4.740 0.000 0.000 0.266 49 N C -0.304 175.193 175.510 -0.022 0.000 1.209 49 N CA -0.310 52.723 53.050 -0.030 0.000 0.929 49 N CB 0.467 38.929 38.487 -0.041 0.000 1.063 49 N HN 0.537 nan 8.380 nan 0.000 0.472 50 N N 2.370 121.080 118.700 0.017 0.000 2.488 50 N HA 0.025 4.765 4.740 0.000 0.000 0.274 50 N C 0.008 175.483 175.510 -0.057 0.000 1.111 50 N CA -0.290 52.776 53.050 0.026 0.000 0.974 50 N CB 1.430 40.021 38.487 0.174 0.000 1.089 50 N HN 0.360 nan 8.380 nan 0.000 0.465 51 S N 1.244 116.809 115.700 -0.225 0.000 2.383 51 S HA -0.041 4.429 4.470 0.000 0.000 0.227 51 S C -0.257 174.102 174.600 -0.402 0.000 1.026 51 S CA 0.974 58.891 58.200 -0.471 0.000 0.981 51 S CB -0.317 62.299 63.200 -0.974 0.000 0.818 51 S HN 0.636 nan 8.310 nan 0.000 0.472 52 Y N 0.092 120.461 120.300 0.115 0.000 2.446 52 Y HA 0.703 5.253 4.550 0.000 0.000 0.345 52 Y C 0.227 176.266 175.900 0.231 0.000 0.984 52 Y CA -2.007 56.177 58.100 0.139 0.000 1.058 52 Y CB 0.707 39.240 38.460 0.122 0.000 1.220 52 Y HN 0.013 nan 8.280 nan 0.000 0.455 53 A N 3.126 126.138 122.820 0.321 0.000 2.332 53 A HA 0.807 5.127 4.320 0.000 0.000 0.258 53 A C -0.960 176.800 177.584 0.294 0.000 1.087 53 A CA -0.127 52.007 52.037 0.161 0.000 0.802 53 A CB -0.090 18.940 19.000 0.050 0.000 1.042 53 A HN 0.731 nan 8.150 nan 0.000 0.489 54 F N -1.606 118.363 119.950 0.032 0.000 2.719 54 F HA 0.645 5.173 4.527 0.000 0.000 0.309 54 F C -1.159 174.624 175.800 -0.028 0.000 1.138 54 F CA -1.171 56.840 58.000 0.019 0.000 0.943 54 F CB 1.225 40.248 39.000 0.039 0.000 1.304 54 F HN 0.577 nan 8.300 nan 0.000 0.445 55 V N 1.252 121.247 119.914 0.134 0.000 2.789 55 V HA 1.020 5.140 4.120 0.000 0.000 0.311 55 V C -0.498 175.501 176.094 -0.159 0.000 1.073 55 V CA 0.363 62.625 62.300 -0.064 0.000 0.921 55 V CB 1.433 33.218 31.823 -0.062 0.000 1.009 55 V HN 1.696 nan 8.190 nan 0.000 0.426 56 G N 4.611 113.161 108.800 -0.417 0.000 2.428 56 G HA2 0.473 4.433 3.960 0.000 0.000 0.304 56 G HA3 0.473 4.433 3.960 0.000 0.000 0.304 56 G C -1.685 172.821 174.900 -0.656 0.000 1.303 56 G CA -0.806 43.840 45.100 -0.758 0.000 0.825 56 G HN 0.878 nan 8.290 nan 0.000 0.484 57 M N 0.601 119.967 119.600 -0.391 0.000 2.249 57 M HA 0.707 5.187 4.480 0.000 0.000 0.351 57 M C 0.527 176.541 176.300 -0.476 0.000 1.180 57 M CA 0.779 55.915 55.300 -0.274 0.000 1.127 57 M CB 1.043 33.609 32.600 -0.055 0.000 1.546 57 M HN 1.375 nan 8.290 nan 0.000 0.461 58 G N 0.852 109.250 108.800 -0.670 0.000 2.494 58 G HA2 0.495 4.455 3.960 0.000 0.000 0.308 58 G HA3 0.495 4.455 3.960 0.000 0.000 0.308 58 G C -1.935 172.548 174.900 -0.694 0.000 1.263 58 G CA -0.532 43.848 45.100 -1.199 0.000 0.840 58 G HN 0.711 nan 8.290 nan 0.000 0.479 59 S N -1.198 114.216 115.700 -0.478 0.000 2.500 59 S HA 0.605 5.075 4.470 0.000 0.000 0.301 59 S C 0.718 175.235 174.600 -0.138 0.000 1.092 59 S CA 0.467 58.550 58.200 -0.195 0.000 1.030 59 S CB 1.449 64.627 63.200 -0.038 0.000 1.031 59 S HN 1.395 nan 8.310 nan 0.000 0.483 60 T N 0.542 115.027 114.554 -0.115 0.000 3.176 60 T HA 0.269 4.619 4.350 0.000 0.000 0.263 60 T C 0.226 174.905 174.700 -0.035 0.000 1.021 60 T CA -0.258 61.799 62.100 -0.071 0.000 0.905 60 T CB -0.085 68.728 68.868 -0.092 0.000 1.057 60 T HN 0.452 nan 8.240 nan 0.000 0.558 61 D N 1.849 122.229 120.400 -0.034 0.000 2.269 61 D HA 0.161 4.801 4.640 0.000 0.000 0.208 61 D C 1.167 177.467 176.300 -0.000 0.000 0.963 61 D CA 0.472 54.459 54.000 -0.021 0.000 0.864 61 D CB 0.162 40.946 40.800 -0.026 0.000 0.936 61 D HN 0.732 nan 8.370 nan 0.000 0.505 62 I N -3.723 116.859 120.570 0.020 0.000 3.573 62 I HA 0.287 4.457 4.170 0.000 0.000 0.285 62 I C 1.319 177.496 176.117 0.101 0.000 1.203 62 I CA -0.755 60.576 61.300 0.051 0.000 1.033 62 I CB 0.816 38.833 38.000 0.029 0.000 1.348 62 I HN -0.438 nan 8.210 nan 0.000 0.525 63 T N 0.432 115.072 114.554 0.143 0.000 2.737 63 T HA -0.009 4.341 4.350 0.000 0.000 0.265 63 T C 0.848 175.621 174.700 0.121 0.000 1.038 63 T CA 1.307 63.474 62.100 0.111 0.000 1.144 63 T CB -0.266 68.655 68.868 0.089 0.000 0.866 63 T HN 0.618 nan 8.240 nan 0.000 0.434 64 S N 1.319 117.130 115.700 0.185 0.000 2.638 64 S HA 0.489 4.959 4.470 0.000 0.000 0.298 64 S C -2.681 172.063 174.600 0.241 0.000 1.111 64 S CA -1.416 56.865 58.200 0.134 0.000 1.027 64 S CB 1.509 64.609 63.200 -0.166 0.000 1.064 64 S HN 0.101 nan 8.310 nan 0.000 0.525 65 P HA 0.133 nan 4.420 nan 0.000 0.268 65 P C -1.110 176.305 177.300 0.191 0.000 1.204 65 P CA -0.142 63.004 63.100 0.075 0.000 0.768 65 P CB 0.219 31.878 31.700 -0.069 0.000 0.842 66 V N 5.127 125.094 119.914 0.089 0.000 2.311 66 V HA 0.197 4.317 4.120 0.000 0.000 0.275 66 V C 0.320 176.356 176.094 -0.097 0.000 1.022 66 V CA -0.565 61.778 62.300 0.071 0.000 0.830 66 V CB 0.988 32.817 31.823 0.010 0.000 1.012 66 V HN 0.402 nan 8.190 nan 0.000 0.452 67 L N 5.426 126.661 121.223 0.020 0.000 2.289 67 L HA 0.413 4.754 4.340 0.000 0.000 0.285 67 L C 0.550 177.475 176.870 0.092 0.000 1.049 67 L CA -0.080 54.730 54.840 -0.051 0.000 0.804 67 L CB 1.463 43.603 42.059 0.135 0.000 1.195 67 L HN 0.630 nan 8.230 nan 0.000 0.428 68 Y N 0.780 121.168 120.300 0.147 0.000 2.420 68 Y HA 0.031 4.581 4.550 0.000 0.000 0.292 68 Y C 0.556 176.589 175.900 0.223 0.000 1.119 68 Y CA -0.917 57.290 58.100 0.180 0.000 1.229 68 Y CB -0.056 38.547 38.460 0.238 0.000 1.026 68 Y HN 0.643 nan 8.280 nan 0.000 0.554 69 D N -3.023 117.605 120.400 0.381 0.000 2.694 69 D HA 0.571 5.211 4.640 0.000 0.000 0.260 69 D C -0.237 176.258 176.300 0.325 0.000 1.250 69 D CA -0.496 53.731 54.000 0.378 0.000 0.763 69 D CB 1.450 42.590 40.800 0.567 0.000 1.311 69 D HN 0.173 nan 8.370 nan 0.000 0.420 70 G N -1.262 107.735 108.800 0.329 0.000 2.321 70 G HA2 0.515 4.475 3.960 0.000 0.000 0.296 70 G HA3 0.515 4.475 3.960 0.000 0.000 0.296 70 G C -2.051 173.019 174.900 0.283 0.000 1.287 70 G CA -0.236 45.050 45.100 0.311 0.000 0.846 70 G HN 1.052 nan 8.290 nan 0.000 0.508 71 V N 0.873 120.949 119.914 0.270 0.000 2.841 71 V HA 0.731 4.852 4.120 0.000 0.000 0.310 71 V C -0.898 175.318 176.094 0.202 0.000 1.090 71 V CA -0.585 61.843 62.300 0.213 0.000 0.930 71 V CB 1.834 33.798 31.823 0.236 0.000 1.014 71 V HN 1.352 nan 8.190 nan 0.000 0.425 72 N N 3.452 122.238 118.700 0.143 0.000 2.502 72 N HA 0.314 5.054 4.740 0.000 0.000 0.280 72 N C 0.614 176.169 175.510 0.075 0.000 1.223 72 N CA -0.092 53.054 53.050 0.162 0.000 0.966 72 N CB 0.804 39.366 38.487 0.124 0.000 1.203 72 N HN 0.780 nan 8.380 nan 0.000 0.565 73 E N -1.110 119.132 120.200 0.069 0.000 2.409 73 E HA -0.068 4.282 4.350 0.000 0.000 0.198 73 E C 0.131 176.695 176.600 -0.060 0.000 1.024 73 E CA 0.702 57.118 56.400 0.028 0.000 0.861 73 E CB -0.115 29.628 29.700 0.071 0.000 0.788 73 E HN 0.342 nan 8.360 nan 0.000 0.521 74 K N 0.122 120.420 120.400 -0.171 0.000 2.397 74 K HA 0.167 4.488 4.320 0.000 0.000 0.202 74 K C 0.972 177.500 176.600 -0.120 0.000 1.022 74 K CA 0.469 56.626 56.287 -0.216 0.000 1.141 74 K CB 0.976 33.198 32.500 -0.464 0.000 0.857 74 K HN 0.338 nan 8.250 nan 0.000 0.514 75 G N 1.454 110.222 108.800 -0.054 0.000 2.176 75 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 75 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 75 G C -0.144 174.755 174.900 -0.001 0.000 0.979 75 G CA 0.065 45.159 45.100 -0.009 0.000 0.641 75 G HN 0.286 nan 8.290 nan 0.000 0.530 76 L N 1.274 122.482 121.223 -0.025 0.000 2.367 76 L HA 0.801 5.141 4.340 0.000 0.000 0.275 76 L C 0.469 177.369 176.870 0.049 0.000 1.129 76 L CA 0.015 54.855 54.840 -0.001 0.000 0.839 76 L CB 0.634 42.669 42.059 -0.040 0.000 1.133 76 L HN 0.252 nan 8.230 nan 0.000 0.453 77 M N 4.167 123.798 119.600 0.051 0.000 2.535 77 M HA 0.783 5.263 4.480 0.000 0.000 0.314 77 M C 0.049 176.285 176.300 -0.105 0.000 1.153 77 M CA -0.501 54.810 55.300 0.019 0.000 0.924 77 M CB 2.248 34.859 32.600 0.019 0.000 1.710 77 M HN 0.745 nan 8.290 nan 0.000 0.451 78 G N 0.795 109.471 108.800 -0.207 0.000 2.559 78 G HA2 0.849 4.809 3.960 0.000 0.000 0.291 78 G HA3 0.849 4.809 3.960 0.000 0.000 0.291 78 G C -2.459 172.221 174.900 -0.368 0.000 1.424 78 G CA -0.474 44.293 45.100 -0.555 0.000 0.786 78 G HN 0.932 nan 8.290 nan 0.000 0.485 79 A N -0.267 122.287 122.820 -0.444 0.000 2.606 79 A HA 0.812 5.132 4.320 0.000 0.000 0.293 79 A C -0.440 177.125 177.584 -0.032 0.000 1.082 79 A CA -0.428 51.601 52.037 -0.013 0.000 0.685 79 A CB 1.535 20.709 19.000 0.290 0.000 1.284 79 A HN 1.730 nan 8.150 nan 0.000 0.408 80 M N 0.914 120.585 119.600 0.118 0.000 2.238 80 M HA 0.866 5.346 4.480 0.000 0.000 0.350 80 M C -1.648 174.680 176.300 0.046 0.000 1.138 80 M CA -0.396 54.926 55.300 0.038 0.000 1.040 80 M CB 0.875 33.575 32.600 0.167 0.000 1.639 80 M HN 0.399 nan 8.290 nan 0.000 0.451 81 L N 2.285 123.519 121.223 0.019 0.000 2.309 81 L HA 0.588 4.928 4.340 0.000 0.000 0.261 81 L C -0.783 176.275 176.870 0.314 0.000 1.021 81 L CA -0.520 54.428 54.840 0.180 0.000 0.823 81 L CB 1.590 43.760 42.059 0.186 0.000 1.366 81 L HN 0.558 nan 8.230 nan 0.000 0.423 82 Y N 0.658 121.062 120.300 0.173 0.000 2.550 82 Y HA 0.066 4.616 4.550 0.000 0.000 0.343 82 Y C -0.330 175.671 175.900 0.168 0.000 1.245 82 Y CA 0.753 58.962 58.100 0.182 0.000 1.462 82 Y CB 0.309 38.877 38.460 0.179 0.000 1.340 82 Y HN 0.389 nan 8.280 nan 0.000 0.604 83 Y N 2.484 122.677 120.300 -0.179 0.000 2.634 83 Y HA 0.549 5.099 4.550 0.000 0.000 0.300 83 Y C -0.289 175.551 175.900 -0.101 0.000 0.977 83 Y CA -1.188 56.755 58.100 -0.262 0.000 1.134 83 Y CB -0.302 37.926 38.460 -0.387 0.000 1.161 83 Y HN 0.659 nan 8.280 nan 0.000 0.623 84 A N 0.967 123.806 122.820 0.030 0.000 2.445 84 A HA 0.427 4.747 4.320 0.000 0.000 0.242 84 A C 1.444 178.975 177.584 -0.088 0.000 1.075 84 A CA 1.083 53.114 52.037 -0.011 0.000 0.777 84 A CB -0.149 18.945 19.000 0.157 0.000 1.013 84 A HN 1.482 nan 8.150 nan 0.000 0.493 85 T N -1.290 113.153 114.554 -0.185 0.000 8.285 85 T HA -0.296 4.054 4.350 0.000 0.000 0.317 85 T C 0.618 174.945 174.700 -0.622 0.000 2.029 85 T CA 2.571 64.466 62.100 -0.342 0.000 3.092 85 T CB -2.358 66.305 68.868 -0.342 0.000 2.254 85 T HN 0.848 nan 8.240 nan 0.000 1.172 86 F N 1.820 121.438 119.950 -0.553 0.000 2.514 86 F HA 0.720 5.247 4.527 0.000 0.000 0.281 86 F C 1.971 177.473 175.800 -0.498 0.000 1.060 86 F CA 0.052 57.650 58.000 -0.671 0.000 1.397 86 F CB -0.178 38.038 39.000 -1.307 0.000 1.129 86 F HN 0.503 nan 8.300 nan 0.000 0.620 87 A N 1.051 123.692 122.820 -0.298 0.000 2.566 87 A HA 0.379 4.699 4.320 0.000 0.000 0.245 87 A C -0.065 177.271 177.584 -0.415 0.000 1.056 87 A CA 0.677 52.619 52.037 -0.157 0.000 0.757 87 A CB -0.529 18.372 19.000 -0.165 0.000 0.979 87 A HN 0.211 nan 8.150 nan 0.000 0.508 88 T N 3.086 117.428 114.554 -0.353 0.000 2.879 88 T HA 0.586 4.936 4.350 0.000 0.000 0.290 88 T C -1.205 173.403 174.700 -0.154 0.000 0.993 88 T CA -0.091 61.843 62.100 -0.277 0.000 0.975 88 T CB 0.556 69.379 68.868 -0.075 0.000 0.981 88 T HN 0.440 nan 8.240 nan 0.000 0.439 89 Y N 0.793 121.142 120.300 0.083 0.000 2.630 89 Y HA 0.805 5.355 4.550 0.000 0.000 0.337 89 Y C 0.343 176.285 175.900 0.069 0.000 1.051 89 Y CA -1.809 56.345 58.100 0.090 0.000 1.121 89 Y CB 1.196 39.711 38.460 0.091 0.000 1.299 89 Y HN 0.772 nan 8.280 nan 0.000 0.498 90 A N 0.294 123.262 122.820 0.245 0.000 2.281 90 A HA 0.498 4.818 4.320 0.000 0.000 0.329 90 A C 0.209 177.867 177.584 0.123 0.000 1.122 90 A CA -0.500 51.625 52.037 0.146 0.000 0.850 90 A CB 0.437 19.508 19.000 0.118 0.000 1.207 90 A HN 0.782 nan 8.150 nan 0.000 0.495 91 D N 0.034 120.488 120.400 0.089 0.000 2.213 91 D HA 0.061 4.701 4.640 0.000 0.000 0.205 91 D C 0.093 176.429 176.300 0.060 0.000 0.961 91 D CA 1.307 55.350 54.000 0.072 0.000 0.853 91 D CB 0.367 41.202 40.800 0.057 0.000 0.967 91 D HN 0.688 nan 8.370 nan 0.000 0.496 92 E N 0.084 120.320 120.200 0.059 0.000 2.317 92 E HA 0.348 4.698 4.350 0.000 0.000 0.270 92 E C -2.517 174.118 176.600 0.058 0.000 0.885 92 E CA -1.969 54.462 56.400 0.052 0.000 0.760 92 E CB 2.801 32.526 29.700 0.042 0.000 1.227 92 E HN -0.128 nan 8.360 nan 0.000 0.434 93 P HA 0.089 nan 4.420 nan 0.000 0.274 93 P C -0.790 176.543 177.300 0.055 0.000 1.231 93 P CA -0.220 62.918 63.100 0.064 0.000 0.790 93 P CB 0.666 32.405 31.700 0.066 0.000 0.951 94 K N 1.246 121.680 120.400 0.057 0.000 2.230 94 K HA 0.113 4.433 4.320 0.000 0.000 0.253 94 K C 0.472 177.093 176.600 0.035 0.000 1.008 94 K CA -0.258 56.056 56.287 0.045 0.000 0.910 94 K CB 0.297 32.824 32.500 0.045 0.000 0.994 94 K HN 0.330 nan 8.250 nan 0.000 0.495 95 K N 0.455 120.871 120.400 0.026 0.000 2.451 95 K HA -0.027 4.293 4.320 0.000 0.000 0.280 95 K C 0.845 177.453 176.600 0.013 0.000 1.020 95 K CA 0.882 57.180 56.287 0.019 0.000 1.008 95 K CB 0.351 32.860 32.500 0.015 0.000 0.917 95 K HN 0.903 nan 8.250 nan 0.000 0.478 96 G N 1.642 110.447 108.800 0.010 0.000 2.176 96 G HA2 -0.281 3.679 3.960 0.000 0.000 0.253 96 G HA3 -0.281 3.679 3.960 0.000 0.000 0.253 96 G C 0.223 175.120 174.900 -0.005 0.000 0.979 96 G CA 0.597 45.696 45.100 -0.001 0.000 0.641 96 G HN 0.744 nan 8.290 nan 0.000 0.530 97 T N -2.565 111.997 114.554 0.015 0.000 2.926 97 T HA 0.793 5.143 4.350 0.000 0.000 0.289 97 T C -0.163 174.584 174.700 0.077 0.000 1.054 97 T CA -0.796 61.323 62.100 0.031 0.000 1.015 97 T CB 2.504 71.401 68.868 0.048 0.000 1.167 97 T HN 0.362 nan 8.240 nan 0.000 0.526 98 R N -0.263 120.330 120.500 0.155 0.000 2.664 98 R HA 0.619 4.959 4.340 0.000 0.000 0.286 98 R C 0.585 176.987 176.300 0.170 0.000 0.967 98 R CA -0.822 55.377 56.100 0.166 0.000 0.933 98 R CB 1.711 32.137 30.300 0.211 0.000 1.146 98 R HN 0.956 nan 8.270 nan 0.000 0.468 99 G N 1.816 110.667 108.800 0.086 0.000 2.527 99 G HA2 0.371 4.331 3.960 0.000 0.000 0.248 99 G HA3 0.371 4.331 3.960 0.000 0.000 0.248 99 G C -0.598 174.292 174.900 -0.018 0.000 1.231 99 G CA -0.282 44.848 45.100 0.051 0.000 0.838 99 G HN 0.543 nan 8.290 nan 0.000 0.570 100 I N 0.778 121.317 120.570 -0.052 0.000 2.722 100 I HA 0.300 4.470 4.170 0.000 0.000 0.295 100 I C -0.874 175.194 176.117 -0.081 0.000 1.161 100 I CA -1.159 60.064 61.300 -0.129 0.000 1.032 100 I CB 2.192 39.997 38.000 -0.326 0.000 1.244 100 I HN 0.452 nan 8.210 nan 0.000 0.421 101 N N 7.325 126.010 118.700 -0.026 0.000 2.497 101 N HA 0.247 4.987 4.740 0.000 0.000 0.271 101 N C -2.075 173.366 175.510 -0.114 0.000 1.142 101 N CA -1.452 51.549 53.050 -0.082 0.000 0.965 101 N CB 1.905 40.348 38.487 -0.073 0.000 1.077 101 N HN 0.364 nan 8.380 nan 0.000 0.462 102 P HA -0.172 nan 4.420 nan 0.000 0.217 102 P C 1.261 178.589 177.300 0.046 0.000 1.148 102 P CA 1.096 64.135 63.100 -0.101 0.000 0.828 102 P CB 0.194 31.714 31.700 -0.299 0.000 0.783 103 V N -5.805 114.062 119.914 -0.078 0.000 3.461 103 V HA -0.033 4.087 4.120 0.000 0.000 0.267 103 V C 1.205 177.274 176.094 -0.043 0.000 1.186 103 V CA 1.263 63.522 62.300 -0.068 0.000 1.154 103 V CB -1.601 30.111 31.823 -0.185 0.000 0.802 103 V HN 0.019 nan 8.190 nan 0.000 0.474 104 Y N -0.394 119.908 120.300 0.004 0.000 2.458 104 Y HA 0.417 4.967 4.550 0.000 0.000 0.256 104 Y C 2.199 178.065 175.900 -0.056 0.000 1.159 104 Y CA -0.327 57.759 58.100 -0.024 0.000 1.261 104 Y CB -0.035 38.384 38.460 -0.068 0.000 1.119 104 Y HN 0.107 nan 8.280 nan 0.000 0.524 105 V N -0.129 119.833 119.914 0.080 0.000 2.261 105 V HA -0.297 3.823 4.120 0.000 0.000 0.246 105 V C 2.220 178.327 176.094 0.022 0.000 1.047 105 V CA 1.532 63.797 62.300 -0.058 0.000 1.015 105 V CB -0.420 31.178 31.823 -0.375 0.000 0.642 105 V HN 0.249 nan 8.190 nan 0.000 0.446 106 I N 0.177 120.824 120.570 0.127 0.000 2.226 106 I HA -0.182 3.988 4.170 0.000 0.000 0.245 106 I C 2.593 178.697 176.117 -0.022 0.000 1.100 106 I CA 1.665 63.050 61.300 0.140 0.000 1.374 106 I CB -1.479 36.627 38.000 0.176 0.000 1.057 106 I HN 0.291 nan 8.210 nan 0.000 0.413 107 S N 0.398 116.111 115.700 0.023 0.000 2.356 107 S HA -0.175 4.295 4.470 0.000 0.000 0.223 107 S C 1.904 176.397 174.600 -0.178 0.000 1.032 107 S CA 1.029 59.203 58.200 -0.044 0.000 1.005 107 S CB -0.161 63.170 63.200 0.218 0.000 0.867 107 S HN 0.458 nan 8.310 nan 0.000 0.449 108 Q N 0.552 120.307 119.800 -0.075 0.000 2.084 108 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 108 Q C 2.443 178.377 176.000 -0.110 0.000 0.978 108 Q CA 1.057 56.807 55.803 -0.087 0.000 0.844 108 Q CB -0.692 27.983 28.738 -0.107 0.000 0.898 108 Q HN 0.429 nan 8.270 nan 0.000 0.426 109 V N 1.119 120.957 119.914 -0.126 0.000 2.323 109 V HA -0.197 3.923 4.120 0.000 0.000 0.244 109 V C 2.432 178.410 176.094 -0.194 0.000 1.041 109 V CA 1.150 63.351 62.300 -0.165 0.000 1.025 109 V CB -0.539 31.122 31.823 -0.270 0.000 0.656 109 V HN 0.260 nan 8.190 nan 0.000 0.451 110 L N 0.528 121.564 121.223 -0.311 0.000 2.131 110 L HA -0.095 4.245 4.340 0.000 0.000 0.210 110 L C 2.537 179.153 176.870 -0.423 0.000 1.092 110 L CA 1.631 56.204 54.840 -0.445 0.000 0.759 110 L CB -1.044 40.533 42.059 -0.803 0.000 0.903 110 L HN 0.500 nan 8.230 nan 0.000 0.435 111 G N -0.403 108.097 108.800 -0.501 0.000 2.509 111 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 111 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 111 G C 0.967 175.947 174.900 0.133 0.000 1.124 111 G CA 0.833 45.951 45.100 0.030 0.000 0.776 111 G HN 0.484 nan 8.290 nan 0.000 0.547 112 N N -2.219 116.547 118.700 0.110 0.000 2.036 112 N HA 0.202 4.942 4.740 0.000 0.000 0.228 112 N C -0.745 174.877 175.510 0.188 0.000 1.368 112 N CA -0.333 52.763 53.050 0.077 0.000 0.846 112 N CB 1.161 39.645 38.487 -0.005 0.000 1.145 112 N HN 0.140 nan 8.380 nan 0.000 0.502 113 C N -0.521 118.892 119.300 0.189 0.000 2.779 113 C HA 0.537 4.997 4.460 0.000 0.000 0.314 113 C C 1.515 176.501 174.990 -0.007 0.000 1.231 113 C CA -0.600 58.458 59.018 0.065 0.000 1.652 113 C CB 1.821 29.498 27.740 -0.106 0.000 2.198 113 C HN 0.022 nan 8.230 nan 0.000 0.483 114 V N 0.619 120.499 119.914 -0.057 0.000 2.948 114 V HA 0.144 4.264 4.120 0.000 0.000 0.234 114 V C 1.089 177.123 176.094 -0.099 0.000 1.205 114 V CA 1.073 63.291 62.300 -0.136 0.000 1.234 114 V CB 0.120 31.864 31.823 -0.132 0.000 1.020 114 V HN 0.972 nan 8.190 nan 0.000 0.491 115 T N -1.640 112.867 114.554 -0.079 0.000 2.949 115 T HA 0.454 4.804 4.350 0.000 0.000 0.287 115 T C 1.022 175.670 174.700 -0.086 0.000 1.034 115 T CA 0.247 62.307 62.100 -0.066 0.000 1.018 115 T CB 1.853 70.692 68.868 -0.048 0.000 1.135 115 T HN 0.172 nan 8.240 nan 0.000 0.532 116 V N -1.166 118.709 119.914 -0.065 0.000 2.515 116 V HA -0.021 4.099 4.120 0.000 0.000 0.250 116 V C 1.902 177.945 176.094 -0.086 0.000 1.058 116 V CA 1.597 63.852 62.300 -0.076 0.000 1.064 116 V CB -1.089 30.720 31.823 -0.022 0.000 0.675 116 V HN 0.778 nan 8.190 nan 0.000 0.461 117 D N 1.088 121.451 120.400 -0.062 0.000 2.123 117 D HA -0.171 4.470 4.640 0.000 0.000 0.196 117 D C 1.934 178.186 176.300 -0.079 0.000 0.992 117 D CA 1.821 55.785 54.000 -0.060 0.000 0.833 117 D CB -0.434 40.340 40.800 -0.042 0.000 0.954 117 D HN 0.498 nan 8.370 nan 0.000 0.455 118 D N 0.127 120.476 120.400 -0.084 0.000 2.133 118 D HA -0.117 4.523 4.640 0.000 0.000 0.195 118 D C 2.274 178.489 176.300 -0.140 0.000 0.997 118 D CA 0.496 54.441 54.000 -0.092 0.000 0.840 118 D CB -0.282 40.474 40.800 -0.072 0.000 0.947 118 D HN 0.120 nan 8.370 nan 0.000 0.452 119 V N 1.134 120.925 119.914 -0.206 0.000 2.358 119 V HA -0.205 3.915 4.120 0.000 0.000 0.246 119 V C 2.555 178.515 176.094 -0.223 0.000 1.047 119 V CA 1.057 63.164 62.300 -0.322 0.000 1.035 119 V CB -0.340 31.122 31.823 -0.600 0.000 0.658 119 V HN 0.169 nan 8.190 nan 0.000 0.452 120 I N -0.121 120.355 120.570 -0.155 0.000 2.179 120 I HA -0.265 3.905 4.170 0.000 0.000 0.242 120 I C 2.574 178.632 176.117 -0.098 0.000 1.088 120 I CA 1.736 62.975 61.300 -0.101 0.000 1.357 120 I CB -0.420 37.539 38.000 -0.068 0.000 1.051 120 I HN 0.350 nan 8.210 nan 0.000 0.409 121 E N 0.662 120.802 120.200 -0.099 0.000 2.049 121 E HA -0.327 4.023 4.350 0.000 0.000 0.198 121 E C 2.098 178.614 176.600 -0.139 0.000 1.007 121 E CA 1.697 58.036 56.400 -0.101 0.000 0.809 121 E CB -0.085 29.563 29.700 -0.086 0.000 0.749 121 E HN 0.166 nan 8.360 nan 0.000 0.450 122 K N 0.922 121.230 120.400 -0.154 0.000 2.057 122 K HA -0.116 4.204 4.320 0.000 0.000 0.207 122 K C 1.854 178.291 176.600 -0.271 0.000 1.049 122 K CA 1.095 57.261 56.287 -0.200 0.000 0.931 122 K CB -0.327 32.092 32.500 -0.135 0.000 0.714 122 K HN 0.063 nan 8.250 nan 0.000 0.440 123 L N 0.699 121.828 121.223 -0.156 0.000 2.275 123 L HA -0.106 4.235 4.340 0.000 0.000 0.215 123 L C 2.059 178.864 176.870 -0.109 0.000 1.119 123 L CA 1.595 56.389 54.840 -0.077 0.000 0.790 123 L CB -0.665 41.386 42.059 -0.013 0.000 0.919 123 L HN 0.424 nan 8.230 nan 0.000 0.443 124 T N -5.169 109.305 114.554 -0.134 0.000 2.977 124 T HA -0.147 4.203 4.350 0.000 0.000 0.271 124 T C 1.883 176.475 174.700 -0.180 0.000 1.105 124 T CA 1.392 63.423 62.100 -0.114 0.000 1.116 124 T CB -0.265 68.547 68.868 -0.093 0.000 0.878 124 T HN 0.160 nan 8.240 nan 0.000 0.509 125 S N 0.224 115.699 115.700 -0.375 0.000 2.522 125 S HA 0.218 4.689 4.470 0.000 0.000 0.227 125 S C -0.527 173.803 174.600 -0.450 0.000 0.986 125 S CA 0.061 57.943 58.200 -0.529 0.000 0.929 125 S CB -0.217 62.428 63.200 -0.924 0.000 0.769 125 S HN 0.682 nan 8.310 nan 0.000 0.529 126 Y N -0.147 120.144 120.300 -0.014 0.000 2.553 126 Y HA 0.485 5.035 4.550 0.000 0.000 0.347 126 Y C 0.048 175.955 175.900 0.012 0.000 1.019 126 Y CA -1.629 56.467 58.100 -0.006 0.000 1.032 126 Y CB 0.982 39.431 38.460 -0.018 0.000 1.284 126 Y HN -0.319 nan 8.280 nan 0.000 0.466 127 T N 3.210 117.888 114.554 0.206 0.000 2.792 127 T HA 0.458 4.808 4.350 0.000 0.000 0.280 127 T C -0.655 174.116 174.700 0.119 0.000 0.990 127 T CA -0.622 61.565 62.100 0.144 0.000 0.960 127 T CB 0.669 69.604 68.868 0.112 0.000 0.939 127 T HN 0.231 nan 8.240 nan 0.000 0.439 128 L N 3.902 125.200 121.223 0.124 0.000 2.410 128 L HA 0.328 4.668 4.340 0.000 0.000 0.273 128 L C 0.027 176.925 176.870 0.047 0.000 1.144 128 L CA 0.390 55.256 54.840 0.044 0.000 0.863 128 L CB -0.021 42.093 42.059 0.091 0.000 1.140 128 L HN 0.454 nan 8.230 nan 0.000 0.463 129 L N 2.588 123.787 121.223 -0.040 0.000 2.334 129 L HA 0.397 4.738 4.340 0.000 0.000 0.270 129 L C 0.622 177.478 176.870 -0.023 0.000 1.018 129 L CA -0.835 54.014 54.840 0.016 0.000 0.811 129 L CB 1.051 43.120 42.059 0.016 0.000 1.271 129 L HN 0.472 nan 8.230 nan 0.000 0.443 130 N N 1.505 120.270 118.700 0.108 0.000 3.115 130 N HA -0.023 4.717 4.740 0.000 0.000 0.305 130 N C -0.284 175.278 175.510 0.085 0.000 1.305 130 N CA 0.137 53.286 53.050 0.164 0.000 1.154 130 N CB -0.122 38.490 38.487 0.207 0.000 1.454 130 N HN 0.473 nan 8.380 nan 0.000 0.551 131 E N 0.046 120.254 120.200 0.014 0.000 2.227 131 E HA 0.472 4.822 4.350 0.000 0.000 0.282 131 E C -0.414 176.186 176.600 0.001 0.000 1.015 131 E CA -0.729 55.677 56.400 0.010 0.000 0.823 131 E CB 1.058 30.752 29.700 -0.010 0.000 1.081 131 E HN 0.408 nan 8.360 nan 0.000 0.396 132 A N 4.001 126.835 122.820 0.024 0.000 2.250 132 A HA 0.394 4.714 4.320 0.000 0.000 0.283 132 A C -0.282 177.274 177.584 -0.045 0.000 1.206 132 A CA -0.225 51.822 52.037 0.016 0.000 0.840 132 A CB 0.274 19.312 19.000 0.063 0.000 1.220 132 A HN 0.858 nan 8.150 nan 0.000 0.505 133 N N -2.755 115.900 118.700 -0.074 0.000 2.396 133 N HA 0.392 5.132 4.740 0.000 0.000 0.275 133 N C -0.088 175.378 175.510 -0.074 0.000 1.218 133 N CA -0.281 52.711 53.050 -0.097 0.000 0.812 133 N CB 1.003 39.391 38.487 -0.165 0.000 1.592 133 N HN 0.607 nan 8.380 nan 0.000 0.480 134 I N -1.708 118.833 120.570 -0.049 0.000 3.291 134 I HA 0.173 4.343 4.170 0.000 0.000 0.279 134 I C 0.789 176.886 176.117 -0.033 0.000 1.294 134 I CA 0.313 61.598 61.300 -0.024 0.000 1.428 134 I CB -0.290 37.706 38.000 -0.007 0.000 1.070 134 I HN 0.504 nan 8.210 nan 0.000 0.478 135 I N 1.163 121.694 120.570 -0.064 0.000 2.202 135 I HA -0.208 3.962 4.170 0.000 0.000 0.242 135 I C 2.216 178.294 176.117 -0.065 0.000 1.091 135 I CA 1.655 62.920 61.300 -0.058 0.000 1.368 135 I CB -0.156 37.800 38.000 -0.072 0.000 1.058 135 I HN 0.252 nan 8.210 nan 0.000 0.410 136 L N -0.677 120.447 121.223 -0.164 0.000 2.515 136 L HA 0.323 4.663 4.340 0.000 0.000 0.223 136 L C 1.664 178.453 176.870 -0.134 0.000 1.079 136 L CA 0.624 55.314 54.840 -0.249 0.000 0.857 136 L CB -0.020 41.597 42.059 -0.736 0.000 1.050 136 L HN 0.458 nan 8.230 nan 0.000 0.476 137 G N 1.129 109.882 108.800 -0.078 0.000 2.179 137 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 137 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 137 G C 0.113 175.145 174.900 0.220 0.000 0.977 137 G CA 0.439 45.597 45.100 0.098 0.000 0.641 137 G HN 0.382 nan 8.290 nan 0.000 0.533 138 F N -2.913 117.079 119.950 0.070 0.000 2.773 138 F HA 0.807 5.335 4.527 0.000 0.000 0.314 138 F C -0.205 175.643 175.800 0.081 0.000 1.160 138 F CA -1.653 56.392 58.000 0.075 0.000 0.920 138 F CB 0.671 39.725 39.000 0.090 0.000 1.323 138 F HN 0.731 nan 8.300 nan 0.000 0.457 139 A N 2.857 125.847 122.820 0.282 0.000 2.396 139 A HA 0.612 4.932 4.320 0.000 0.000 0.279 139 A C -2.497 175.311 177.584 0.373 0.000 1.165 139 A CA -1.471 50.684 52.037 0.196 0.000 0.824 139 A CB -0.751 18.389 19.000 0.234 0.000 1.100 139 A HN 0.514 nan 8.150 nan 0.000 0.516 140 P HA 0.238 nan 4.420 nan 0.000 0.275 140 P C -2.872 174.533 177.300 0.174 0.000 1.228 140 P CA -1.522 61.730 63.100 0.254 0.000 0.786 140 P CB 0.385 32.159 31.700 0.123 0.000 0.927 141 P HA 0.257 nan 4.420 nan 0.000 0.276 141 P C -0.708 176.475 177.300 -0.194 0.000 1.253 141 P CA 0.366 63.382 63.100 -0.140 0.000 0.766 141 P CB 0.608 32.151 31.700 -0.261 0.000 0.845 142 L N 4.179 125.461 121.223 0.099 0.000 2.350 142 L HA 0.608 4.948 4.340 0.000 0.000 0.260 142 L C 0.598 177.427 176.870 -0.069 0.000 1.015 142 L CA -0.966 53.856 54.840 -0.030 0.000 0.821 142 L CB 2.204 44.181 42.059 -0.137 0.000 1.370 142 L HN 0.577 nan 8.230 nan 0.000 0.416 143 H N -1.323 117.456 119.070 -0.486 0.000 2.949 143 H HA 0.695 5.251 4.556 0.000 0.000 0.356 143 H C -1.887 172.995 175.328 -0.744 0.000 1.212 143 H CA -0.994 54.667 56.048 -0.646 0.000 1.136 143 H CB 1.976 31.264 29.762 -0.791 0.000 1.869 143 H HN 0.350 nan 8.280 nan 0.000 0.556 144 Y N -0.320 119.925 120.300 -0.092 0.000 2.512 144 Y HA 0.455 5.005 4.550 0.000 0.000 0.348 144 Y C -0.006 175.686 175.900 -0.347 0.000 0.990 144 Y CA -0.900 57.072 58.100 -0.214 0.000 1.033 144 Y CB 2.777 41.222 38.460 -0.026 0.000 1.259 144 Y HN 0.812 nan 8.280 nan 0.000 0.461 145 T N 2.699 116.991 114.554 -0.436 0.000 2.876 145 T HA 0.790 5.140 4.350 0.000 0.000 0.289 145 T C -1.672 172.499 174.700 -0.882 0.000 1.014 145 T CA -0.519 61.317 62.100 -0.440 0.000 0.986 145 T CB 0.395 69.095 68.868 -0.280 0.000 1.021 145 T HN 0.376 nan 8.240 nan 0.000 0.458 146 F N 1.439 121.277 119.950 -0.186 0.000 2.578 146 F HA 0.619 5.146 4.527 0.000 0.000 0.311 146 F C 0.278 175.957 175.800 -0.202 0.000 1.094 146 F CA -0.690 57.177 58.000 -0.222 0.000 0.923 146 F CB 2.896 41.817 39.000 -0.132 0.000 1.230 146 F HN 0.406 nan 8.300 nan 0.000 0.450 147 T N 1.461 115.989 114.554 -0.044 0.000 2.928 147 T HA 0.414 4.764 4.350 0.000 0.000 0.296 147 T C -1.147 173.560 174.700 0.011 0.000 1.000 147 T CA -0.859 61.230 62.100 -0.019 0.000 0.989 147 T CB 1.522 70.371 68.868 -0.031 0.000 1.005 147 T HN 0.600 nan 8.240 nan 0.000 0.442 148 D N 1.647 122.056 120.400 0.014 0.000 2.478 148 D HA 0.604 5.244 4.640 0.000 0.000 0.263 148 D C 1.467 177.772 176.300 0.009 0.000 1.153 148 D CA -0.765 53.237 54.000 0.004 0.000 1.038 148 D CB 0.435 41.227 40.800 -0.014 0.000 1.120 148 D HN 0.415 nan 8.370 nan 0.000 0.564 149 A N -0.130 122.690 122.820 -0.000 0.000 2.019 149 A HA -0.135 4.185 4.320 0.000 0.000 0.219 149 A C 2.040 179.628 177.584 0.007 0.000 1.164 149 A CA 2.220 54.261 52.037 0.006 0.000 0.644 149 A CB -1.227 17.769 19.000 -0.005 0.000 0.805 149 A HN 0.639 nan 8.150 nan 0.000 0.449 150 S N -1.656 114.045 115.700 0.002 0.000 2.474 150 S HA 0.269 4.740 4.470 0.000 0.000 0.235 150 S C 1.562 176.167 174.600 0.008 0.000 0.997 150 S CA 1.431 59.633 58.200 0.003 0.000 0.949 150 S CB -0.411 62.788 63.200 -0.002 0.000 0.766 150 S HN 1.964 nan 8.310 nan 0.000 0.517 151 G N 0.394 109.202 108.800 0.014 0.000 2.176 151 G HA2 -0.249 3.711 3.960 0.000 0.000 0.232 151 G HA3 -0.249 3.711 3.960 0.000 0.000 0.232 151 G C -0.186 174.724 174.900 0.017 0.000 0.986 151 G CA 0.159 45.271 45.100 0.019 0.000 0.643 151 G HN 0.690 nan 8.290 nan 0.000 0.522 152 E N 1.046 121.252 120.200 0.011 0.000 2.344 152 E HA 0.516 4.866 4.350 0.000 0.000 0.270 152 E C -0.170 176.436 176.600 0.011 0.000 1.021 152 E CA 0.118 56.523 56.400 0.009 0.000 0.887 152 E CB 0.406 30.108 29.700 0.004 0.000 0.997 152 E HN 0.202 nan 8.360 nan 0.000 0.429 153 S N 3.885 119.588 115.700 0.006 0.000 2.532 153 S HA 0.565 5.035 4.470 0.000 0.000 0.301 153 S C -0.244 174.347 174.600 -0.015 0.000 1.083 153 S CA -0.793 57.406 58.200 -0.002 0.000 1.025 153 S CB 0.914 64.111 63.200 -0.006 0.000 1.056 153 S HN 0.535 nan 8.310 nan 0.000 0.494 154 I N -1.144 119.428 120.570 0.004 0.000 3.002 154 I HA 0.887 5.057 4.170 0.000 0.000 0.310 154 I C -1.379 174.735 176.117 -0.004 0.000 1.087 154 I CA -1.165 60.136 61.300 0.003 0.000 1.017 154 I CB 1.880 39.913 38.000 0.055 0.000 1.226 154 I HN 0.299 nan 8.210 nan 0.000 0.443 155 V N 4.122 124.033 119.914 -0.006 0.000 2.656 155 V HA 0.544 4.664 4.120 0.000 0.000 0.307 155 V C -0.354 175.848 176.094 0.179 0.000 1.051 155 V CA -0.405 61.910 62.300 0.025 0.000 0.893 155 V CB 2.056 33.819 31.823 -0.100 0.000 0.999 155 V HN 0.535 nan 8.190 nan 0.000 0.426 156 I N 3.736 124.432 120.570 0.209 0.000 2.447 156 I HA 0.509 4.680 4.170 0.000 0.000 0.287 156 I C -0.506 175.781 176.117 0.285 0.000 1.023 156 I CA -0.394 61.058 61.300 0.255 0.000 1.083 156 I CB 2.075 40.259 38.000 0.307 0.000 1.245 156 I HN 0.602 nan 8.210 nan 0.000 0.434 157 E N 7.727 128.083 120.200 0.259 0.000 2.218 157 E HA 0.306 4.656 4.350 0.000 0.000 0.263 157 E C -2.471 174.329 176.600 0.333 0.000 0.879 157 E CA -1.817 54.718 56.400 0.226 0.000 0.762 157 E CB 2.191 32.012 29.700 0.201 0.000 1.166 157 E HN 0.262 nan 8.360 nan 0.000 0.415 158 P HA 0.114 nan 4.420 nan 0.000 0.247 158 P C -0.881 176.620 177.300 0.336 0.000 1.756 158 P CA -0.182 63.143 63.100 0.375 0.000 1.117 158 P CB 0.416 32.398 31.700 0.470 0.000 1.869 159 D N 1.831 122.414 120.400 0.306 0.000 2.423 159 D HA 0.058 4.698 4.640 0.000 0.000 0.255 159 D C 1.498 177.885 176.300 0.145 0.000 1.174 159 D CA -0.406 53.751 54.000 0.261 0.000 1.008 159 D CB 1.440 42.410 40.800 0.283 0.000 1.101 159 D HN 0.206 nan 8.370 nan 0.000 0.516 160 K N -0.584 119.871 120.400 0.093 0.000 2.152 160 K HA -0.148 4.172 4.320 0.000 0.000 0.206 160 K C 1.245 177.881 176.600 0.061 0.000 1.048 160 K CA 1.635 57.946 56.287 0.041 0.000 0.933 160 K CB -0.146 32.349 32.500 -0.009 0.000 0.721 160 K HN 0.422 nan 8.250 nan 0.000 0.447 161 T N -2.573 112.032 114.554 0.084 0.000 3.148 161 T HA 0.353 4.703 4.350 0.000 0.000 0.253 161 T C 0.835 175.585 174.700 0.084 0.000 1.134 161 T CA -0.050 62.097 62.100 0.077 0.000 1.051 161 T CB 0.188 69.106 68.868 0.082 0.000 0.959 161 T HN 0.536 nan 8.240 nan 0.000 0.525 162 G N 1.083 109.946 108.800 0.105 0.000 2.353 162 G HA2 0.130 4.090 3.960 0.000 0.000 0.615 162 G HA3 0.130 4.090 3.960 0.000 0.000 0.615 162 G C -1.187 173.796 174.900 0.138 0.000 1.280 162 G CA -0.956 44.210 45.100 0.111 0.000 1.000 162 G HN 0.242 nan 8.290 nan 0.000 0.516 163 I N 1.542 122.190 120.570 0.130 0.000 2.598 163 I HA 0.240 4.410 4.170 0.000 0.000 0.284 163 I C 0.916 177.091 176.117 0.097 0.000 1.140 163 I CA 0.567 61.951 61.300 0.141 0.000 1.420 163 I CB 0.256 38.329 38.000 0.122 0.000 1.387 163 I HN 0.461 nan 8.210 nan 0.000 0.553 164 T N 7.958 122.576 114.554 0.108 0.000 2.794 164 T HA 0.614 4.965 4.350 0.000 0.000 0.280 164 T C 0.090 174.706 174.700 -0.140 0.000 0.987 164 T CA -0.368 61.727 62.100 -0.008 0.000 0.993 164 T CB 1.370 70.281 68.868 0.072 0.000 0.939 164 T HN 0.239 nan 8.240 nan 0.000 0.449 165 I N 3.732 124.137 120.570 -0.275 0.000 2.404 165 I HA 0.342 4.512 4.170 0.000 0.000 0.293 165 I C 0.006 175.826 176.117 -0.495 0.000 0.992 165 I CA -0.843 60.304 61.300 -0.255 0.000 1.149 165 I CB 1.189 39.131 38.000 -0.097 0.000 1.315 165 I HN 0.576 nan 8.210 nan 0.000 0.446 166 H N 6.178 125.255 119.070 0.013 0.000 2.589 166 H HA 0.542 5.098 4.556 0.000 0.000 0.335 166 H C -0.733 174.548 175.328 -0.078 0.000 1.019 166 H CA -0.845 55.186 56.048 -0.028 0.000 1.213 166 H CB 1.325 31.033 29.762 -0.090 0.000 1.472 166 H HN 0.434 nan 8.280 nan 0.000 0.508 167 R N 1.507 122.036 120.500 0.048 0.000 2.668 167 R HA 0.259 4.599 4.340 0.000 0.000 0.279 167 R C 0.105 176.417 176.300 0.021 0.000 0.976 167 R CA -1.043 55.068 56.100 0.017 0.000 0.978 167 R CB 1.613 31.921 30.300 0.015 0.000 1.133 167 R HN 0.585 nan 8.270 nan 0.000 0.484 168 K N 0.164 120.569 120.400 0.008 0.000 3.278 168 K HA -0.205 4.115 4.320 0.000 0.000 0.270 168 K C 0.064 176.681 176.600 0.028 0.000 0.955 168 K CA 1.029 57.326 56.287 0.017 0.000 0.723 168 K CB -1.779 30.738 32.500 0.028 0.000 1.382 168 K HN 0.931 nan 8.250 nan 0.000 0.461 169 T N -2.061 112.483 114.554 -0.017 0.000 2.732 169 T HA 0.381 4.732 4.350 0.000 0.000 0.287 169 T C 1.625 176.378 174.700 0.089 0.000 0.993 169 T CA -0.219 61.880 62.100 -0.002 0.000 0.966 169 T CB 0.680 69.359 68.868 -0.316 0.000 1.047 169 T HN 0.385 nan 8.240 nan 0.000 0.527 170 I N -2.266 118.429 120.570 0.208 0.000 3.334 170 I HA 0.359 4.529 4.170 0.000 0.000 0.282 170 I C 1.397 177.547 176.117 0.056 0.000 1.313 170 I CA 0.206 61.579 61.300 0.122 0.000 1.396 170 I CB -1.199 36.875 38.000 0.123 0.000 1.054 170 I HN 1.025 nan 8.210 nan 0.000 0.495 171 G N 1.288 110.122 108.800 0.057 0.000 2.248 171 G HA2 -0.162 3.798 3.960 0.000 0.000 0.263 171 G HA3 -0.162 3.798 3.960 0.000 0.000 0.263 171 G C -0.213 174.689 174.900 0.005 0.000 1.082 171 G CA 0.141 45.263 45.100 0.037 0.000 0.863 171 G HN 0.406 nan 8.290 nan 0.000 0.495 172 V N 0.405 120.306 119.914 -0.022 0.000 2.841 172 V HA 0.895 5.015 4.120 0.000 0.000 0.310 172 V C 0.072 176.116 176.094 -0.084 0.000 1.090 172 V CA -0.544 61.628 62.300 -0.213 0.000 0.930 172 V CB 2.317 33.758 31.823 -0.637 0.000 1.014 172 V HN 0.610 nan 8.190 nan 0.000 0.425 173 M N 3.314 122.871 119.600 -0.071 0.000 2.365 173 M HA 0.505 4.985 4.480 0.000 0.000 0.288 173 M C -0.179 176.176 176.300 0.091 0.000 1.152 173 M CA -0.120 55.254 55.300 0.123 0.000 0.948 173 M CB 2.422 35.035 32.600 0.022 0.000 1.729 173 M HN 0.962 nan 8.290 nan 0.000 0.487 174 T N 1.266 115.956 114.554 0.227 0.000 1.850 174 T HA 0.911 5.261 4.350 0.000 0.000 0.176 174 T C 0.347 175.280 174.700 0.388 0.000 0.702 174 T CA 0.320 62.550 62.100 0.216 0.000 1.184 174 T CB 0.257 69.230 68.868 0.175 0.000 3.221 174 T HN 0.785 nan 8.240 nan 0.000 0.405 175 A N 0.868 123.897 122.820 0.349 0.000 3.509 175 A HA 0.828 5.148 4.320 0.000 0.000 0.188 175 A C 0.275 178.055 177.584 0.326 0.000 1.116 175 A CA -0.594 51.653 52.037 0.349 0.000 0.859 175 A CB 0.216 19.392 19.000 0.294 0.000 1.471 175 A HN 0.688 nan 8.150 nan 0.000 0.606 176 S N 1.738 117.571 115.700 0.221 0.000 2.576 176 S HA 0.368 4.838 4.470 0.000 0.000 0.272 176 S C -1.992 172.614 174.600 0.011 0.000 1.352 176 S CA -0.540 57.688 58.200 0.046 0.000 1.021 176 S CB 0.021 63.217 63.200 -0.006 0.000 0.887 176 S HN 0.570 nan 8.310 nan 0.000 0.542 177 P HA 0.249 nan 4.420 nan 0.000 0.329 177 P C 0.337 177.343 177.300 -0.490 0.000 1.319 177 P CA -0.423 62.083 63.100 -0.990 0.000 0.742 177 P CB -0.171 30.865 31.700 -1.107 0.000 1.564 178 G N -2.184 106.290 108.800 -0.542 0.000 2.606 178 G HA2 0.005 3.965 3.960 0.000 0.000 0.252 178 G HA3 0.005 3.965 3.960 0.000 0.000 0.252 178 G C 0.335 175.283 174.900 0.081 0.000 1.206 178 G CA -0.224 44.876 45.100 0.001 0.000 0.861 178 G HN 0.454 nan 8.290 nan 0.000 0.561 179 Y N 0.091 120.355 120.300 -0.060 0.000 2.165 179 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 179 Y C 2.713 178.510 175.900 -0.172 0.000 1.155 179 Y CA 2.644 60.645 58.100 -0.166 0.000 1.164 179 Y CB 0.033 38.214 38.460 -0.464 0.000 0.978 179 Y HN 0.648 nan 8.280 nan 0.000 0.513 180 E N -0.486 119.596 120.200 -0.195 0.000 2.153 180 E HA -0.267 4.083 4.350 0.000 0.000 0.194 180 E C 1.915 178.389 176.600 -0.210 0.000 0.988 180 E CA 1.695 58.007 56.400 -0.146 0.000 0.811 180 E CB -0.733 29.011 29.700 0.073 0.000 0.746 180 E HN 0.655 nan 8.360 nan 0.000 0.466 181 W N 0.382 121.498 121.300 -0.306 0.000 2.355 181 W HA -0.193 4.468 4.660 0.000 0.000 0.309 181 W C 2.178 178.423 176.519 -0.457 0.000 1.206 181 W CA 2.113 59.251 57.345 -0.344 0.000 1.284 181 W CB -0.287 28.931 29.460 -0.402 0.000 1.145 181 W HN 0.214 nan 8.180 nan 0.000 0.502 182 H N -0.461 118.406 119.070 -0.339 0.000 2.357 182 H HA -0.181 4.376 4.556 0.000 0.000 0.301 182 H C 2.055 176.904 175.328 -0.798 0.000 1.082 182 H CA 1.995 57.574 56.048 -0.782 0.000 1.342 182 H CB -0.811 27.954 29.762 -1.662 0.000 1.389 182 H HN 0.377 nan 8.280 nan 0.000 0.511 183 Q N 0.301 119.714 119.800 -0.644 0.000 2.124 183 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 183 Q C 1.859 177.695 176.000 -0.274 0.000 0.977 183 Q CA 1.836 57.380 55.803 -0.431 0.000 0.850 183 Q CB 0.212 28.651 28.738 -0.499 0.000 0.901 183 Q HN 0.306 nan 8.270 nan 0.000 0.429 184 T N 0.422 114.764 114.554 -0.354 0.000 2.812 184 T HA -0.118 4.232 4.350 0.000 0.000 0.264 184 T C 1.473 175.962 174.700 -0.351 0.000 1.042 184 T CA 1.137 63.048 62.100 -0.315 0.000 1.140 184 T CB -0.358 68.285 68.868 -0.374 0.000 0.870 184 T HN 0.446 nan 8.240 nan 0.000 0.445 185 N N 0.880 119.236 118.700 -0.573 0.000 2.205 185 N HA -0.095 4.645 4.740 0.000 0.000 0.186 185 N C 1.843 177.339 175.510 -0.024 0.000 1.015 185 N CA 0.769 53.543 53.050 -0.461 0.000 0.862 185 N CB -0.195 37.827 38.487 -0.774 0.000 0.986 185 N HN 0.351 nan 8.380 nan 0.000 0.429 186 L N 0.747 121.979 121.223 0.015 0.000 2.081 186 L HA -0.194 4.146 4.340 0.000 0.000 0.212 186 L C 2.481 179.510 176.870 0.265 0.000 1.080 186 L CA 1.280 56.265 54.840 0.241 0.000 0.754 186 L CB -0.354 41.789 42.059 0.140 0.000 0.893 186 L HN 0.193 nan 8.230 nan 0.000 0.433 187 R N -0.196 120.353 120.500 0.081 0.000 2.152 187 R HA -0.094 4.246 4.340 0.000 0.000 0.232 187 R C 2.262 178.558 176.300 -0.008 0.000 1.117 187 R CA 1.069 57.193 56.100 0.041 0.000 0.981 187 R CB -0.399 29.883 30.300 -0.030 0.000 0.870 187 R HN 0.347 nan 8.270 nan 0.000 0.451 188 A N -0.219 122.560 122.820 -0.068 0.000 2.168 188 A HA -0.081 4.239 4.320 0.000 0.000 0.215 188 A C 0.662 177.873 177.584 -0.622 0.000 1.152 188 A CA 0.787 52.619 52.037 -0.341 0.000 0.716 188 A CB -0.091 18.631 19.000 -0.464 0.000 0.794 188 A HN 0.347 nan 8.150 nan 0.000 0.465 189 Y N -0.648 119.623 120.300 -0.049 0.000 2.660 189 Y HA 0.238 4.788 4.550 0.000 0.000 0.254 189 Y C 1.573 177.354 175.900 -0.198 0.000 1.176 189 Y CA -0.440 57.545 58.100 -0.192 0.000 1.195 189 Y CB -0.144 38.097 38.460 -0.365 0.000 1.190 189 Y HN 0.421 nan 8.280 nan 0.000 0.535 190 I N -2.890 117.741 120.570 0.102 0.000 2.756 190 I HA -0.012 4.158 4.170 0.000 0.000 0.262 190 I C 2.019 178.207 176.117 0.118 0.000 1.225 190 I CA 1.524 62.947 61.300 0.205 0.000 1.472 190 I CB -0.369 37.731 38.000 0.167 0.000 1.094 190 I HN 0.204 nan 8.210 nan 0.000 0.454 191 G N 1.502 110.308 108.800 0.010 0.000 2.679 191 G HA2 0.032 3.992 3.960 0.000 0.000 0.212 191 G HA3 0.032 3.992 3.960 0.000 0.000 0.212 191 G C 0.749 175.635 174.900 -0.024 0.000 1.137 191 G CA 0.006 45.101 45.100 -0.008 0.000 0.787 191 G HN 0.277 nan 8.290 nan 0.000 0.534 192 V N 2.277 122.141 119.914 -0.082 0.000 2.397 192 V HA 0.418 4.538 4.120 0.000 0.000 0.262 192 V C 0.662 176.767 176.094 0.018 0.000 1.047 192 V CA 0.406 62.642 62.300 -0.107 0.000 1.003 192 V CB -0.037 31.560 31.823 -0.378 0.000 1.037 192 V HN 0.430 nan 8.190 nan 0.000 0.480 193 T N 2.964 117.505 114.554 -0.020 0.000 2.865 193 T HA 0.527 4.877 4.350 0.000 0.000 0.294 193 T C -2.410 172.153 174.700 -0.229 0.000 1.119 193 T CA -1.892 60.079 62.100 -0.215 0.000 1.007 193 T CB 2.342 71.121 68.868 -0.150 0.000 1.225 193 T HN 0.242 nan 8.240 nan 0.000 0.515 194 P HA 0.111 nan 4.420 nan 0.000 0.229 194 P C -0.258 176.956 177.300 -0.143 0.000 1.160 194 P CA 0.430 63.380 63.100 -0.249 0.000 0.777 194 P CB -0.212 31.321 31.700 -0.279 0.000 0.814 195 N N 0.945 119.571 118.700 -0.124 0.000 2.472 195 N HA 0.221 4.961 4.740 0.000 0.000 0.277 195 N C -2.447 173.031 175.510 -0.054 0.000 1.081 195 N CA -1.691 51.316 53.050 -0.072 0.000 0.973 195 N CB 0.096 38.551 38.487 -0.052 0.000 1.105 195 N HN 0.089 nan 8.380 nan 0.000 0.470 196 P HA 0.162 nan 4.420 nan 0.000 0.275 196 P C -2.483 174.795 177.300 -0.038 0.000 1.228 196 P CA -1.040 62.036 63.100 -0.041 0.000 0.786 196 P CB -0.074 31.604 31.700 -0.037 0.000 0.927 197 P HA 0.144 nan 4.420 nan 0.000 0.271 197 P C -0.120 177.157 177.300 -0.038 0.000 1.218 197 P CA -0.193 62.883 63.100 -0.040 0.000 0.780 197 P CB 0.673 32.343 31.700 -0.049 0.000 0.901 198 Q N 1.268 121.049 119.800 -0.031 0.000 2.349 198 Q HA 0.010 4.350 4.340 0.000 0.000 0.287 198 Q C -0.162 175.818 176.000 -0.033 0.000 1.044 198 Q CA -0.052 55.735 55.803 -0.028 0.000 0.918 198 Q CB 0.254 28.978 28.738 -0.022 0.000 1.242 198 Q HN 0.378 nan 8.270 nan 0.000 0.405 199 D N 2.393 122.775 120.400 -0.030 0.000 2.449 199 D HA 0.128 4.768 4.640 0.000 0.000 0.236 199 D C 0.097 176.381 176.300 -0.028 0.000 1.149 199 D CA 0.568 54.550 54.000 -0.031 0.000 0.878 199 D CB 0.309 41.096 40.800 -0.023 0.000 1.198 199 D HN 0.472 nan 8.370 nan 0.000 0.446 200 I N -2.929 117.623 120.570 -0.030 0.000 3.206 200 I HA 0.523 4.693 4.170 0.000 0.000 0.313 200 I C -0.613 175.492 176.117 -0.020 0.000 1.103 200 I CA -1.145 60.140 61.300 -0.025 0.000 0.985 200 I CB 1.794 39.777 38.000 -0.028 0.000 1.240 200 I HN -0.049 nan 8.210 nan 0.000 0.464 201 M N 2.934 122.525 119.600 -0.016 0.000 2.436 201 M HA 0.514 4.994 4.480 0.000 0.000 0.331 201 M C -1.065 175.228 176.300 -0.012 0.000 1.135 201 M CA -0.368 54.925 55.300 -0.012 0.000 0.987 201 M CB 1.793 34.388 32.600 -0.009 0.000 1.687 201 M HN 0.635 nan 8.290 nan 0.000 0.445 202 M N 1.450 121.045 119.600 -0.009 0.000 2.093 202 M HA 0.421 4.901 4.480 0.000 0.000 0.297 202 M C 0.803 177.100 176.300 -0.005 0.000 0.938 202 M CA -0.085 55.211 55.300 -0.008 0.000 0.920 202 M CB 1.771 34.367 32.600 -0.008 0.000 1.517 202 M HN 1.041 nan 8.290 nan 0.000 0.427 203 G N 2.975 111.773 108.800 -0.004 0.000 2.665 203 G HA2 -0.336 3.624 3.960 0.000 0.000 0.326 203 G HA3 -0.336 3.624 3.960 0.000 0.000 0.326 203 G C 0.283 175.182 174.900 -0.003 0.000 1.231 203 G CA 0.965 46.063 45.100 -0.003 0.000 0.992 203 G HN 0.697 nan 8.290 nan 0.000 0.549 204 D N 0.287 120.686 120.400 -0.001 0.000 2.339 204 D HA 0.315 4.955 4.640 0.000 0.000 0.217 204 D C 0.773 177.073 176.300 0.000 0.000 1.050 204 D CA -0.024 53.975 54.000 -0.000 0.000 0.856 204 D CB 0.178 40.978 40.800 0.001 0.000 0.922 204 D HN 0.249 nan 8.370 nan 0.000 0.518 205 L N 1.282 122.505 121.223 0.000 0.000 2.278 205 L HA 0.236 4.576 4.340 0.000 0.000 0.287 205 L C -0.397 176.472 176.870 -0.001 0.000 1.072 205 L CA -0.424 54.416 54.840 0.002 0.000 0.819 205 L CB 0.981 43.042 42.059 0.003 0.000 1.176 205 L HN -0.241 nan 8.230 nan 0.000 0.435 206 D N 4.614 125.014 120.400 -0.000 0.000 2.277 206 D HA 0.318 4.958 4.640 0.000 0.000 0.249 206 D C -0.947 175.351 176.300 -0.004 0.000 1.134 206 D CA 0.128 54.126 54.000 -0.004 0.000 0.863 206 D CB 0.647 41.446 40.800 -0.002 0.000 1.143 206 D HN 0.436 nan 8.370 nan 0.000 0.458 207 L N 3.115 124.330 121.223 -0.015 0.000 2.305 207 L HA 0.435 4.775 4.340 0.000 0.000 0.284 207 L C 0.404 177.251 176.870 -0.039 0.000 1.013 207 L CA -0.551 54.274 54.840 -0.026 0.000 0.819 207 L CB 1.951 43.987 42.059 -0.038 0.000 1.227 207 L HN 0.283 nan 8.230 nan 0.000 0.417 208 T N 2.702 117.233 114.554 -0.039 0.000 2.916 208 T HA 0.645 4.996 4.350 0.000 0.000 0.292 208 T C -2.475 172.175 174.700 -0.083 0.000 1.055 208 T CA -1.395 60.679 62.100 -0.044 0.000 1.009 208 T CB 1.797 70.658 68.868 -0.012 0.000 1.118 208 T HN 0.287 nan 8.240 nan 0.000 0.497 209 P HA 0.237 nan 4.420 nan 0.000 0.271 209 P C 0.335 177.621 177.300 -0.024 0.000 1.233 209 P CA -0.339 62.669 63.100 -0.153 0.000 0.789 209 P CB 0.231 31.876 31.700 -0.092 0.000 0.951 210 F N -0.189 119.757 119.950 -0.006 0.000 2.216 210 F HA 0.076 4.603 4.527 0.000 0.000 0.300 210 F C 1.844 177.639 175.800 -0.009 0.000 1.085 210 F CA 1.591 59.587 58.000 -0.006 0.000 1.326 210 F CB -1.045 37.952 39.000 -0.004 0.000 1.027 210 F HN 0.504 nan 8.300 nan 0.000 0.497 211 G N -1.969 106.931 108.800 0.166 0.000 3.218 211 G HA2 0.304 4.264 3.960 0.000 0.000 0.143 211 G HA3 0.304 4.264 3.960 0.000 0.000 0.143 211 G C -0.725 174.201 174.900 0.043 0.000 1.220 211 G CA -0.465 44.689 45.100 0.089 0.000 1.382 211 G HN -0.093 nan 8.290 nan 0.000 0.682 212 Q N -0.525 119.293 119.800 0.031 0.000 2.572 212 Q HA 0.582 4.922 4.340 0.000 0.000 0.284 212 Q C 0.697 176.698 176.000 0.001 0.000 1.091 212 Q CA -0.160 55.644 55.803 0.001 0.000 0.840 212 Q CB 1.409 30.138 28.738 -0.016 0.000 1.433 212 Q HN 1.904 nan 8.270 nan 0.000 0.471 213 G N -0.019 108.769 108.800 -0.020 0.000 2.176 213 G HA2 -0.329 3.631 3.960 0.000 0.000 0.253 213 G HA3 -0.329 3.631 3.960 0.000 0.000 0.253 213 G C 0.808 175.709 174.900 0.001 0.000 0.979 213 G CA 0.795 45.886 45.100 -0.015 0.000 0.641 213 G HN 0.737 nan 8.290 nan 0.000 0.530 214 A N 0.524 123.335 122.820 -0.015 0.000 2.172 214 A HA 0.406 4.726 4.320 0.000 0.000 0.216 214 A C 2.605 180.177 177.584 -0.020 0.000 1.154 214 A CA 1.910 53.932 52.037 -0.025 0.000 0.701 214 A CB -0.709 18.253 19.000 -0.063 0.000 0.789 214 A HN 1.605 nan 8.150 nan 0.000 0.465 215 G N -0.345 108.443 108.800 -0.020 0.000 2.470 215 G HA2 0.036 3.996 3.960 0.000 0.000 0.220 215 G HA3 0.036 3.996 3.960 0.000 0.000 0.220 215 G C 1.242 176.150 174.900 0.012 0.000 1.121 215 G CA 0.973 46.061 45.100 -0.021 0.000 0.766 215 G HN 0.679 nan 8.290 nan 0.000 0.553 216 G N -0.174 108.662 108.800 0.061 0.000 2.985 216 G HA2 0.258 4.218 3.960 0.000 0.000 0.209 216 G HA3 0.258 4.218 3.960 0.000 0.000 0.209 216 G C 0.553 175.488 174.900 0.058 0.000 1.165 216 G CA -0.432 44.742 45.100 0.123 0.000 0.776 216 G HN 0.388 nan 8.290 nan 0.000 0.541 217 L N 0.952 122.189 121.223 0.024 0.000 2.601 217 L HA 0.430 4.771 4.340 0.000 0.000 0.277 217 L C 1.345 178.221 176.870 0.010 0.000 1.219 217 L CA 1.677 56.523 54.840 0.011 0.000 0.915 217 L CB 0.464 42.514 42.059 -0.014 0.000 1.160 217 L HN 0.366 nan 8.230 nan 0.000 0.494 218 G N 3.439 112.256 108.800 0.028 0.000 2.259 218 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 218 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 218 G C -0.095 174.885 174.900 0.134 0.000 1.001 218 G CA -0.015 45.123 45.100 0.064 0.000 0.627 218 G HN 0.787 nan 8.290 nan 0.000 0.501 219 L N 4.388 125.632 121.223 0.035 0.000 2.410 219 L HA 0.571 4.911 4.340 0.000 0.000 0.273 219 L C -1.086 175.743 176.870 -0.069 0.000 1.144 219 L CA -1.521 53.265 54.840 -0.091 0.000 0.863 219 L CB 0.172 42.120 42.059 -0.185 0.000 1.140 219 L HN 0.184 nan 8.230 nan 0.000 0.463 220 P HA 0.252 nan 4.420 nan 0.000 0.277 220 P C 0.005 177.235 177.300 -0.117 0.000 1.240 220 P CA -0.435 62.618 63.100 -0.077 0.000 0.798 220 P CB 1.250 32.909 31.700 -0.067 0.000 0.979 221 G N 0.748 109.479 108.800 -0.114 0.000 3.159 221 G HA2 0.083 4.043 3.960 0.000 0.000 0.232 221 G HA3 0.083 4.043 3.960 0.000 0.000 0.232 221 G C 0.137 174.827 174.900 -0.350 0.000 1.116 221 G CA -0.190 44.799 45.100 -0.185 0.000 0.767 221 G HN 0.648 nan 8.290 nan 0.000 0.547 222 D N -1.038 119.205 120.400 -0.262 0.000 2.414 222 D HA 0.308 4.948 4.640 0.000 0.000 0.251 222 D C 0.036 176.095 176.300 -0.401 0.000 1.252 222 D CA -0.691 53.134 54.000 -0.293 0.000 0.999 222 D CB 0.520 41.273 40.800 -0.078 0.000 1.093 222 D HN -0.051 nan 8.370 nan 0.000 0.515 223 F N -1.017 118.957 119.950 0.039 0.000 2.668 223 F HA 0.190 4.717 4.527 0.000 0.000 0.297 223 F C 0.846 176.674 175.800 0.046 0.000 1.124 223 F CA -0.567 57.458 58.000 0.041 0.000 1.353 223 F CB -0.446 38.577 39.000 0.039 0.000 0.992 223 F HN 0.307 nan 8.300 nan 0.000 0.524 224 T N -2.078 112.567 114.554 0.151 0.000 2.855 224 T HA 0.073 4.423 4.350 0.000 0.000 0.314 224 T C -1.589 173.204 174.700 0.156 0.000 1.077 224 T CA -1.331 60.847 62.100 0.131 0.000 1.095 224 T CB 1.110 70.032 68.868 0.090 0.000 0.987 224 T HN -0.122 nan 8.240 nan 0.000 0.546 225 P HA -0.092 nan 4.420 nan 0.000 0.217 225 P C 1.947 179.420 177.300 0.288 0.000 1.150 225 P CA 1.314 64.543 63.100 0.215 0.000 0.832 225 P CB -0.210 31.626 31.700 0.226 0.000 0.787 226 S N -0.108 115.776 115.700 0.308 0.000 2.368 226 S HA -0.089 4.381 4.470 0.000 0.000 0.224 226 S C 2.168 176.917 174.600 0.247 0.000 1.029 226 S CA 1.177 59.622 58.200 0.409 0.000 0.988 226 S CB -1.515 61.895 63.200 0.350 0.000 0.838 226 S HN 0.117 nan 8.310 nan 0.000 0.462 227 A N 2.541 125.436 122.820 0.125 0.000 1.898 227 A HA 0.005 4.326 4.320 0.000 0.000 0.216 227 A C 2.401 179.994 177.584 0.015 0.000 1.181 227 A CA 1.140 53.182 52.037 0.007 0.000 0.620 227 A CB -0.565 18.413 19.000 -0.036 0.000 0.819 227 A HN 0.539 nan 8.150 nan 0.000 0.442 228 R N -1.985 118.566 120.500 0.087 0.000 2.096 228 R HA -0.113 4.227 4.340 0.000 0.000 0.235 228 R C 1.984 178.323 176.300 0.064 0.000 1.127 228 R CA 1.522 57.672 56.100 0.084 0.000 0.968 228 R CB -0.529 29.855 30.300 0.140 0.000 0.861 228 R HN 0.570 nan 8.270 nan 0.000 0.440 229 F N 1.789 121.713 119.950 -0.042 0.000 2.102 229 F HA -0.158 4.369 4.527 0.000 0.000 0.298 229 F C 1.974 177.727 175.800 -0.079 0.000 1.105 229 F CA 1.393 59.337 58.000 -0.093 0.000 1.239 229 F CB -0.231 38.640 39.000 -0.214 0.000 0.991 229 F HN -0.120 nan 8.300 nan 0.000 0.474 230 L N -0.101 121.240 121.223 0.197 0.000 2.012 230 L HA -0.254 4.086 4.340 0.000 0.000 0.210 230 L C 2.670 179.473 176.870 -0.112 0.000 1.073 230 L CA 1.650 56.515 54.840 0.042 0.000 0.748 230 L CB -0.801 41.102 42.059 -0.260 0.000 0.891 230 L HN 0.037 nan 8.230 nan 0.000 0.431 231 R N -0.434 119.930 120.500 -0.228 0.000 2.081 231 R HA -0.114 4.226 4.340 0.000 0.000 0.235 231 R C 2.270 178.389 176.300 -0.303 0.000 1.131 231 R CA 1.325 57.165 56.100 -0.433 0.000 0.960 231 R CB -0.589 29.552 30.300 -0.264 0.000 0.856 231 R HN 0.213 nan 8.270 nan 0.000 0.436 232 V N 1.120 120.940 119.914 -0.157 0.000 2.295 232 V HA -0.235 3.885 4.120 0.000 0.000 0.246 232 V C 2.500 178.495 176.094 -0.165 0.000 1.049 232 V CA 1.987 64.217 62.300 -0.117 0.000 1.024 232 V CB -0.724 30.998 31.823 -0.168 0.000 0.648 232 V HN 0.392 nan 8.190 nan 0.000 0.447 233 A N -1.078 121.573 122.820 -0.282 0.000 1.877 233 A HA -0.218 4.103 4.320 0.000 0.000 0.216 233 A C 2.084 179.487 177.584 -0.302 0.000 1.186 233 A CA 1.889 53.733 52.037 -0.321 0.000 0.620 233 A CB -0.808 17.982 19.000 -0.350 0.000 0.822 233 A HN 0.551 nan 8.150 nan 0.000 0.443 234 Y N -1.788 118.412 120.300 -0.167 0.000 2.242 234 Y HA -0.220 4.330 4.550 0.000 0.000 0.291 234 Y C 2.291 178.358 175.900 0.279 0.000 1.137 234 Y CA 1.453 59.514 58.100 -0.065 0.000 1.181 234 Y CB -0.379 37.910 38.460 -0.286 0.000 0.989 234 Y HN 0.500 nan 8.280 nan 0.000 0.527 235 W N 0.053 121.453 121.300 0.166 0.000 2.518 235 W HA -0.083 4.577 4.660 0.000 0.000 0.273 235 W C 2.447 178.991 176.519 0.042 0.000 1.247 235 W CA 0.289 57.713 57.345 0.132 0.000 1.288 235 W CB -0.040 29.479 29.460 0.099 0.000 1.107 235 W HN -0.079 nan 8.180 nan 0.000 0.586 236 K N 2.057 122.562 120.400 0.176 0.000 2.057 236 K HA -0.250 4.070 4.320 0.000 0.000 0.207 236 K C 2.038 178.625 176.600 -0.023 0.000 1.049 236 K CA 1.726 58.038 56.287 0.041 0.000 0.931 236 K CB -0.269 32.202 32.500 -0.048 0.000 0.714 236 K HN -0.007 nan 8.250 nan 0.000 0.440 237 K N -0.433 119.898 120.400 -0.115 0.000 2.032 237 K HA -0.196 4.124 4.320 0.000 0.000 0.209 237 K C 1.566 177.963 176.600 -0.339 0.000 1.048 237 K CA 1.831 57.920 56.287 -0.331 0.000 0.927 237 K CB -0.168 31.969 32.500 -0.606 0.000 0.712 237 K HN 0.218 nan 8.250 nan 0.000 0.441 238 Y N 0.638 121.037 120.300 0.165 0.000 2.510 238 Y HA 0.153 4.703 4.550 0.000 0.000 0.273 238 Y C 0.623 176.555 175.900 0.054 0.000 1.119 238 Y CA 0.118 58.297 58.100 0.133 0.000 1.286 238 Y CB 0.060 38.639 38.460 0.199 0.000 1.061 238 Y HN -0.129 nan 8.280 nan 0.000 0.542 239 T N 2.773 117.422 114.554 0.159 0.000 2.916 239 T HA 0.024 4.375 4.350 0.000 0.000 0.303 239 T C 0.246 174.966 174.700 0.033 0.000 1.025 239 T CA -0.552 61.584 62.100 0.060 0.000 1.142 239 T CB 0.154 69.052 68.868 0.051 0.000 0.947 239 T HN 0.351 nan 8.240 nan 0.000 0.544 240 E N 3.391 123.594 120.200 0.006 0.000 2.467 240 E HA -0.000 4.350 4.350 0.000 0.000 0.264 240 E C -0.336 176.258 176.600 -0.008 0.000 1.020 240 E CA -0.183 56.217 56.400 -0.001 0.000 0.945 240 E CB 0.517 30.206 29.700 -0.018 0.000 0.942 240 E HN 0.352 nan 8.360 nan 0.000 0.449 241 K N 1.135 121.529 120.400 -0.009 0.000 2.382 241 K HA 0.197 4.517 4.320 0.000 0.000 0.275 241 K C -0.144 176.442 176.600 -0.023 0.000 1.009 241 K CA -0.063 56.214 56.287 -0.016 0.000 0.970 241 K CB 1.117 33.609 32.500 -0.014 0.000 0.934 241 K HN 0.646 nan 8.250 nan 0.000 0.479 242 A N 2.732 125.534 122.820 -0.030 0.000 2.354 242 A HA 0.123 4.443 4.320 0.000 0.000 0.269 242 A C 0.511 178.075 177.584 -0.033 0.000 1.109 242 A CA -0.235 51.778 52.037 -0.039 0.000 0.800 242 A CB 0.332 19.298 19.000 -0.057 0.000 1.045 242 A HN 0.741 nan 8.150 nan 0.000 0.489 243 K N 0.598 120.978 120.400 -0.032 0.000 2.374 243 K HA 0.075 4.396 4.320 0.000 0.000 0.196 243 K C -0.390 176.194 176.600 -0.026 0.000 1.023 243 K CA 0.577 56.849 56.287 -0.025 0.000 1.103 243 K CB -0.016 32.471 32.500 -0.022 0.000 0.848 243 K HN 0.910 nan 8.250 nan 0.000 0.528 244 N N -2.049 116.629 118.700 -0.036 0.000 3.116 244 N HA -0.041 4.699 4.740 0.000 0.000 0.244 244 N C 0.062 175.539 175.510 -0.055 0.000 1.485 244 N CA -0.824 52.205 53.050 -0.035 0.000 0.884 244 N CB 0.672 39.141 38.487 -0.030 0.000 1.415 244 N HN -0.158 nan 8.380 nan 0.000 0.524 245 E N -0.620 119.551 120.200 -0.048 0.000 2.077 245 E HA -0.172 4.179 4.350 0.000 0.000 0.193 245 E C 0.634 177.139 176.600 -0.158 0.000 0.989 245 E CA 2.084 58.440 56.400 -0.072 0.000 0.800 245 E CB -0.151 29.542 29.700 -0.011 0.000 0.746 245 E HN 0.661 nan 8.360 nan 0.000 0.452 246 T N 0.692 115.166 114.554 -0.134 0.000 2.777 246 T HA -0.116 4.234 4.350 0.000 0.000 0.266 246 T C 1.503 176.081 174.700 -0.205 0.000 1.040 246 T CA 1.264 63.249 62.100 -0.192 0.000 1.141 246 T CB -0.165 68.639 68.868 -0.107 0.000 0.868 246 T HN 0.264 nan 8.240 nan 0.000 0.444 247 E N 0.433 120.553 120.200 -0.134 0.000 2.118 247 E HA -0.091 4.260 4.350 0.000 0.000 0.195 247 E C 2.489 179.004 176.600 -0.141 0.000 0.992 247 E CA 0.852 57.186 56.400 -0.110 0.000 0.804 247 E CB -0.345 29.314 29.700 -0.069 0.000 0.741 247 E HN 0.537 nan 8.360 nan 0.000 0.458 248 G N 1.080 109.781 108.800 -0.165 0.000 2.459 248 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 248 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 248 G C 1.744 176.460 174.900 -0.307 0.000 1.183 248 G CA 0.979 45.967 45.100 -0.186 0.000 0.776 248 G HN 0.137 nan 8.290 nan 0.000 0.552 249 V N 0.825 120.457 119.914 -0.470 0.000 2.261 249 V HA -0.197 3.923 4.120 0.000 0.000 0.246 249 V C 3.177 178.846 176.094 -0.708 0.000 1.047 249 V CA 2.431 64.264 62.300 -0.779 0.000 1.015 249 V CB -1.047 30.147 31.823 -1.048 0.000 0.642 249 V HN 0.404 nan 8.190 nan 0.000 0.446 250 T N 0.440 114.744 114.554 -0.417 0.000 2.684 250 T HA -0.197 4.153 4.350 0.000 0.000 0.267 250 T C 1.826 176.479 174.700 -0.078 0.000 1.036 250 T CA 1.854 63.819 62.100 -0.225 0.000 1.148 250 T CB -0.404 68.407 68.868 -0.096 0.000 0.863 250 T HN 0.434 nan 8.240 nan 0.000 0.436 251 N N 1.144 119.809 118.700 -0.058 0.000 2.142 251 N HA 0.047 4.788 4.740 0.000 0.000 0.186 251 N C 1.878 177.399 175.510 0.017 0.000 1.023 251 N CA 0.761 53.831 53.050 0.035 0.000 0.852 251 N CB -0.665 37.815 38.487 -0.013 0.000 0.998 251 N HN 0.313 nan 8.380 nan 0.000 0.424 252 L N -0.323 120.837 121.223 -0.104 0.000 2.079 252 L HA -0.145 4.195 4.340 0.000 0.000 0.210 252 L C 1.794 178.742 176.870 0.131 0.000 1.081 252 L CA 0.986 55.791 54.840 -0.059 0.000 0.752 252 L CB -0.317 41.625 42.059 -0.195 0.000 0.896 252 L HN 0.079 nan 8.230 nan 0.000 0.433 253 F N -1.023 118.859 119.950 -0.113 0.000 2.367 253 F HA -0.072 4.455 4.527 0.000 0.000 0.298 253 F C 2.477 178.202 175.800 -0.124 0.000 1.094 253 F CA 0.731 58.646 58.000 -0.141 0.000 1.409 253 F CB -1.164 37.716 39.000 -0.201 0.000 1.064 253 F HN 0.133 nan 8.300 nan 0.000 0.528 254 H N -0.424 118.726 119.070 0.133 0.000 2.353 254 H HA -0.098 4.458 4.556 0.000 0.000 0.300 254 H C 2.355 177.729 175.328 0.077 0.000 1.090 254 H CA 1.699 57.786 56.048 0.066 0.000 1.327 254 H CB -0.099 29.670 29.762 0.012 0.000 1.383 254 H HN 0.117 nan 8.280 nan 0.000 0.508 255 I N 0.203 120.900 120.570 0.211 0.000 2.315 255 I HA -0.245 3.925 4.170 0.000 0.000 0.248 255 I C 1.712 177.941 176.117 0.187 0.000 1.117 255 I CA 1.039 62.459 61.300 0.201 0.000 1.404 255 I CB -0.064 38.028 38.000 0.154 0.000 1.071 255 I HN 0.244 nan 8.210 nan 0.000 0.419 256 L N 0.244 121.552 121.223 0.140 0.000 2.376 256 L HA -0.118 4.223 4.340 0.000 0.000 0.219 256 L C 2.694 179.620 176.870 0.092 0.000 1.133 256 L CA 0.962 55.858 54.840 0.094 0.000 0.816 256 L CB -0.511 41.579 42.059 0.051 0.000 0.933 256 L HN 0.353 nan 8.230 nan 0.000 0.449 257 S N -0.493 115.268 115.700 0.103 0.000 2.400 257 S HA -0.216 4.254 4.470 0.000 0.000 0.232 257 S C 2.139 176.833 174.600 0.157 0.000 1.025 257 S CA 1.357 59.613 58.200 0.093 0.000 0.993 257 S CB -0.602 62.652 63.200 0.089 0.000 0.808 257 S HN 0.558 nan 8.310 nan 0.000 0.478 258 S N 1.289 117.114 115.700 0.208 0.000 2.474 258 S HA 0.007 4.477 4.470 0.000 0.000 0.235 258 S C 1.392 176.151 174.600 0.266 0.000 0.997 258 S CA 0.607 58.961 58.200 0.255 0.000 0.949 258 S CB -0.621 62.813 63.200 0.390 0.000 0.766 258 S HN 1.139 nan 8.310 nan 0.000 0.517 259 V N -1.369 118.701 119.914 0.259 0.000 3.159 259 V HA 0.449 4.569 4.120 0.000 0.000 0.333 259 V C -0.091 176.149 176.094 0.243 0.000 1.424 259 V CA -0.663 61.840 62.300 0.338 0.000 1.125 259 V CB -1.337 30.607 31.823 0.201 0.000 1.075 259 V HN 0.321 nan 8.190 nan 0.000 0.482 260 N N 1.674 120.482 118.700 0.179 0.000 2.430 260 N HA 0.451 5.192 4.740 0.000 0.000 0.265 260 N C -0.577 174.879 175.510 -0.091 0.000 1.100 260 N CA -0.274 52.792 53.050 0.027 0.000 0.961 260 N CB 0.641 39.136 38.487 0.014 0.000 1.075 260 N HN 0.511 nan 8.380 nan 0.000 0.478 261 I N 5.008 125.435 120.570 -0.237 0.000 2.330 261 I HA 0.344 4.514 4.170 0.000 0.000 0.289 261 I C -2.061 174.016 176.117 -0.067 0.000 1.001 261 I CA -2.283 58.717 61.300 -0.501 0.000 1.193 261 I CB 1.560 39.192 38.000 -0.613 0.000 1.345 261 I HN 0.418 nan 8.210 nan 0.000 0.461 262 P HA 0.119 nan 4.420 nan 0.000 0.272 262 P C -0.859 176.508 177.300 0.112 0.000 1.223 262 P CA -0.521 62.691 63.100 0.187 0.000 0.784 262 P CB 0.505 32.266 31.700 0.102 0.000 0.923 263 K N 1.487 121.926 120.400 0.064 0.000 2.447 263 K HA 0.314 4.635 4.320 0.000 0.000 0.281 263 K C 1.220 177.779 176.600 -0.068 0.000 1.031 263 K CA 0.987 57.167 56.287 -0.180 0.000 1.019 263 K CB -0.415 31.800 32.500 -0.475 0.000 0.918 263 K HN 0.832 nan 8.250 nan 0.000 0.476 264 G N 0.983 109.750 108.800 -0.055 0.000 2.278 264 G HA2 -0.300 3.660 3.960 0.000 0.000 0.210 264 G HA3 -0.300 3.660 3.960 0.000 0.000 0.210 264 G C 0.729 175.632 174.900 0.004 0.000 1.000 264 G CA 0.156 45.241 45.100 -0.025 0.000 0.635 264 G HN 0.547 nan 8.290 nan 0.000 0.495 265 V N -0.992 118.930 119.914 0.013 0.000 3.129 265 V HA 0.578 4.698 4.120 0.000 0.000 0.259 265 V C 0.840 176.971 176.094 0.061 0.000 1.116 265 V CA 1.001 63.333 62.300 0.054 0.000 1.127 265 V CB 0.423 32.310 31.823 0.107 0.000 0.742 265 V HN 0.635 nan 8.190 nan 0.000 0.474 266 V N 2.119 122.040 119.914 0.011 0.000 2.483 266 V HA 0.526 4.646 4.120 0.000 0.000 0.297 266 V C -0.475 175.614 176.094 -0.008 0.000 1.027 266 V CA -0.511 61.799 62.300 0.018 0.000 0.855 266 V CB 1.666 33.487 31.823 -0.003 0.000 0.995 266 V HN 0.324 nan 8.190 nan 0.000 0.424 267 L N 4.183 125.403 121.223 -0.004 0.000 2.334 267 L HA 0.636 4.976 4.340 0.000 0.000 0.276 267 L C 0.846 177.698 176.870 -0.031 0.000 1.014 267 L CA -0.473 54.354 54.840 -0.021 0.000 0.815 267 L CB 2.383 44.434 42.059 -0.014 0.000 1.268 267 L HN 0.804 nan 8.230 nan 0.000 0.428 268 T N -1.844 112.678 114.554 -0.053 0.000 2.754 268 T HA 0.094 4.444 4.350 0.000 0.000 0.286 268 T C 0.913 175.587 174.700 -0.044 0.000 0.997 268 T CA -0.316 61.748 62.100 -0.060 0.000 0.982 268 T CB 0.475 69.286 68.868 -0.095 0.000 1.027 268 T HN 0.604 nan 8.240 nan 0.000 0.529 269 N N 0.219 118.893 118.700 -0.043 0.000 2.258 269 N HA -0.117 4.623 4.740 0.000 0.000 0.187 269 N C 1.631 177.118 175.510 -0.037 0.000 1.012 269 N CA 1.223 54.251 53.050 -0.037 0.000 0.870 269 N CB -0.118 38.345 38.487 -0.040 0.000 0.977 269 N HN 0.700 nan 8.380 nan 0.000 0.434 270 E N -0.571 119.602 120.200 -0.045 0.000 2.502 270 E HA 0.059 4.409 4.350 0.000 0.000 0.194 270 E C 0.951 177.531 176.600 -0.034 0.000 1.062 270 E CA 0.224 56.600 56.400 -0.040 0.000 0.867 270 E CB 0.252 29.924 29.700 -0.047 0.000 0.888 270 E HN 0.428 nan 8.360 nan 0.000 0.510 271 G N 2.326 111.106 108.800 -0.034 0.000 2.143 271 G HA2 -0.311 3.649 3.960 0.000 0.000 0.248 271 G HA3 -0.311 3.649 3.960 0.000 0.000 0.248 271 G C -0.021 174.860 174.900 -0.033 0.000 0.991 271 G CA 0.222 45.305 45.100 -0.029 0.000 0.689 271 G HN 0.158 nan 8.290 nan 0.000 0.522 272 K N 0.741 121.113 120.400 -0.047 0.000 2.174 272 K HA 0.479 4.799 4.320 0.000 0.000 0.275 272 K C 0.316 176.886 176.600 -0.050 0.000 1.015 272 K CA -0.282 55.974 56.287 -0.051 0.000 0.933 272 K CB 0.951 33.404 32.500 -0.079 0.000 1.025 272 K HN 0.082 nan 8.250 nan 0.000 0.463 273 T N 2.175 116.715 114.554 -0.023 0.000 2.779 273 T HA 0.003 4.353 4.350 0.000 0.000 0.296 273 T C -0.407 174.321 174.700 0.047 0.000 0.938 273 T CA -0.092 62.011 62.100 0.004 0.000 1.119 273 T CB 0.320 69.183 68.868 -0.009 0.000 0.891 273 T HN 0.434 nan 8.240 nan 0.000 0.526 274 D N 3.204 123.597 120.400 -0.011 0.000 2.329 274 D HA 0.395 5.035 4.640 0.000 0.000 0.232 274 D C -0.796 175.492 176.300 -0.020 0.000 1.088 274 D CA -0.557 53.392 54.000 -0.086 0.000 0.835 274 D CB 0.278 40.991 40.800 -0.146 0.000 1.078 274 D HN 0.552 nan 8.370 nan 0.000 0.495 275 Y N -0.604 119.601 120.300 -0.159 0.000 2.644 275 Y HA 0.557 5.107 4.550 0.000 0.000 0.338 275 Y C -0.555 175.282 175.900 -0.104 0.000 1.119 275 Y CA -1.333 56.670 58.100 -0.161 0.000 1.060 275 Y CB 0.679 38.998 38.460 -0.234 0.000 1.294 275 Y HN 0.020 nan 8.280 nan 0.000 0.472 276 T N 3.235 117.826 114.554 0.062 0.000 2.848 276 T HA 0.251 4.601 4.350 0.000 0.000 0.283 276 T C 1.328 176.095 174.700 0.111 0.000 0.919 276 T CA 0.077 62.174 62.100 -0.004 0.000 1.071 276 T CB -0.453 68.424 68.868 0.015 0.000 0.912 276 T HN 0.668 nan 8.240 nan 0.000 0.570 277 I N 2.350 122.826 120.570 -0.157 0.000 2.202 277 I HA -0.015 4.155 4.170 0.000 0.000 0.242 277 I C 0.648 176.849 176.117 0.140 0.000 1.091 277 I CA 1.112 62.419 61.300 0.011 0.000 1.368 277 I CB 0.021 38.002 38.000 -0.032 0.000 1.058 277 I HN 0.684 nan 8.210 nan 0.000 0.410 278 Y N -1.996 118.281 120.300 -0.037 0.000 2.689 278 Y HA 0.601 5.151 4.550 0.000 0.000 0.333 278 Y C -1.046 174.795 175.900 -0.098 0.000 1.208 278 Y CA -1.402 56.633 58.100 -0.108 0.000 1.055 278 Y CB 0.941 39.302 38.460 -0.165 0.000 1.304 278 Y HN -0.369 nan 8.280 nan 0.000 0.455 279 T N 2.364 116.937 114.554 0.032 0.000 2.879 279 T HA 0.643 4.993 4.350 0.000 0.000 0.290 279 T C -1.025 173.681 174.700 0.010 0.000 0.993 279 T CA -0.700 61.283 62.100 -0.194 0.000 0.975 279 T CB 1.154 69.658 68.868 -0.606 0.000 0.981 279 T HN 0.922 nan 8.240 nan 0.000 0.439 280 S N 1.497 117.338 115.700 0.235 0.000 2.599 280 S HA 0.966 5.436 4.470 0.000 0.000 0.294 280 S C -0.843 173.952 174.600 0.325 0.000 1.094 280 S CA -0.975 57.433 58.200 0.348 0.000 0.931 280 S CB 2.123 65.539 63.200 0.361 0.000 1.093 280 S HN 1.053 nan 8.310 nan 0.000 0.488 281 A N 2.175 125.093 122.820 0.163 0.000 2.556 281 A HA 0.913 5.233 4.320 0.000 0.000 0.294 281 A C -0.643 176.958 177.584 0.027 0.000 1.091 281 A CA -1.036 51.009 52.037 0.012 0.000 0.704 281 A CB 1.678 20.510 19.000 -0.280 0.000 1.300 281 A HN 1.435 nan 8.150 nan 0.000 0.406 282 M N 0.020 119.704 119.600 0.141 0.000 2.578 282 M HA 0.708 5.188 4.480 0.000 0.000 0.276 282 M C -1.461 174.979 176.300 0.234 0.000 1.245 282 M CA -0.541 54.909 55.300 0.250 0.000 0.871 282 M CB 1.507 34.318 32.600 0.352 0.000 1.722 282 M HN 0.932 nan 8.290 nan 0.000 0.473 283 C N 1.486 120.925 119.300 0.233 0.000 2.396 283 C HA 0.834 5.294 4.460 0.000 0.000 0.321 283 C C 1.366 176.436 174.990 0.134 0.000 1.233 283 C CA 0.434 59.552 59.018 0.167 0.000 1.440 283 C CB 1.156 29.000 27.740 0.173 0.000 2.110 283 C HN 1.083 nan 8.230 nan 0.000 0.473 284 A N 3.314 126.196 122.820 0.104 0.000 1.898 284 A HA -0.082 4.238 4.320 0.000 0.000 0.216 284 A C 1.892 179.508 177.584 0.054 0.000 1.181 284 A CA 1.594 53.676 52.037 0.075 0.000 0.620 284 A CB -0.413 18.621 19.000 0.057 0.000 0.819 284 A HN 0.910 nan 8.150 nan 0.000 0.442 285 Q N 0.330 120.160 119.800 0.049 0.000 2.079 285 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 285 Q C 2.377 178.401 176.000 0.040 0.000 0.974 285 Q CA 2.113 57.938 55.803 0.036 0.000 0.840 285 Q CB -0.372 28.384 28.738 0.029 0.000 0.898 285 Q HN 0.806 nan 8.270 nan 0.000 0.430 286 S N -0.943 114.790 115.700 0.056 0.000 2.503 286 S HA 0.100 4.570 4.470 0.000 0.000 0.217 286 S C 0.318 174.948 174.600 0.049 0.000 0.999 286 S CA 0.134 58.365 58.200 0.052 0.000 0.914 286 S CB 0.184 63.426 63.200 0.070 0.000 0.782 286 S HN 0.201 nan 8.310 nan 0.000 0.520 287 K N 1.210 121.650 120.400 0.067 0.000 3.069 287 K HA -0.116 4.204 4.320 0.000 0.000 0.267 287 K C -1.069 175.565 176.600 0.055 0.000 1.082 287 K CA 0.788 57.120 56.287 0.075 0.000 0.782 287 K CB -2.445 30.091 32.500 0.061 0.000 1.230 287 K HN 0.444 nan 8.250 nan 0.000 0.488 288 N N 0.541 119.261 118.700 0.033 0.000 2.498 288 N HA 0.275 5.015 4.740 0.000 0.000 0.287 288 N C -0.911 174.546 175.510 -0.088 0.000 1.097 288 N CA -0.315 52.663 53.050 -0.122 0.000 0.973 288 N CB 0.661 38.985 38.487 -0.271 0.000 1.153 288 N HN 0.172 nan 8.380 nan 0.000 0.472 289 Y N 1.867 121.990 120.300 -0.295 0.000 2.364 289 Y HA 0.400 4.950 4.550 0.000 0.000 0.340 289 Y C -1.319 174.456 175.900 -0.209 0.000 0.975 289 Y CA -0.716 57.329 58.100 -0.091 0.000 1.089 289 Y CB 0.660 39.124 38.460 0.007 0.000 1.192 289 Y HN 0.423 nan 8.280 nan 0.000 0.454 290 Y N 6.422 126.561 120.300 -0.268 0.000 2.485 290 Y HA 0.623 5.174 4.550 0.000 0.000 0.345 290 Y C -0.925 175.014 175.900 0.066 0.000 0.998 290 Y CA -1.213 56.852 58.100 -0.057 0.000 1.059 290 Y CB 1.640 40.040 38.460 -0.100 0.000 1.234 290 Y HN 0.502 nan 8.280 nan 0.000 0.461 291 F N -0.189 119.857 119.950 0.161 0.000 2.668 291 F HA 0.828 5.355 4.527 0.000 0.000 0.309 291 F C -1.642 174.182 175.800 0.041 0.000 1.117 291 F CA -1.612 56.455 58.000 0.112 0.000 0.951 291 F CB 1.664 40.690 39.000 0.044 0.000 1.323 291 F HN 0.426 nan 8.300 nan 0.000 0.451 292 K N 2.149 122.522 120.400 -0.045 0.000 2.433 292 K HA 0.893 5.213 4.320 0.000 0.000 0.252 292 K C -2.030 174.520 176.600 -0.083 0.000 1.015 292 K CA -0.997 55.178 56.287 -0.186 0.000 0.860 292 K CB 2.893 35.249 32.500 -0.240 0.000 1.359 292 K HN 0.841 nan 8.250 nan 0.000 0.452 293 L N 0.686 121.839 121.223 -0.117 0.000 2.309 293 L HA 0.361 4.701 4.340 0.000 0.000 0.261 293 L C 0.693 177.553 176.870 -0.016 0.000 1.021 293 L CA -1.122 53.658 54.840 -0.099 0.000 0.823 293 L CB 1.196 43.149 42.059 -0.178 0.000 1.366 293 L HN 0.735 nan 8.230 nan 0.000 0.423 294 Y N 0.674 120.958 120.300 -0.027 0.000 2.151 294 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 294 Y C 1.691 177.588 175.900 -0.005 0.000 1.166 294 Y CA 2.057 60.170 58.100 0.022 0.000 1.163 294 Y CB 0.205 38.750 38.460 0.143 0.000 0.974 294 Y HN 0.580 nan 8.280 nan 0.000 0.511 295 D N -0.575 119.921 120.400 0.161 0.000 2.339 295 D HA 0.007 4.648 4.640 0.000 0.000 0.217 295 D C -0.294 176.007 176.300 0.002 0.000 1.050 295 D CA 0.412 54.463 54.000 0.086 0.000 0.856 295 D CB -0.095 40.799 40.800 0.156 0.000 0.922 295 D HN 0.191 nan 8.370 nan 0.000 0.518 296 N N -0.040 118.638 118.700 -0.037 0.000 2.558 296 N HA 0.008 4.748 4.740 0.000 0.000 0.285 296 N C 0.078 175.525 175.510 -0.105 0.000 1.112 296 N CA -0.192 52.823 53.050 -0.058 0.000 0.857 296 N CB 1.713 40.178 38.487 -0.036 0.000 1.376 296 N HN -0.378 nan 8.380 nan 0.000 0.526 297 S N 2.105 117.741 115.700 -0.105 0.000 2.481 297 S HA 0.063 4.533 4.470 0.000 0.000 0.231 297 S C 0.767 175.306 174.600 -0.102 0.000 0.996 297 S CA 0.396 58.526 58.200 -0.117 0.000 0.942 297 S CB -0.016 63.124 63.200 -0.099 0.000 0.768 297 S HN 0.543 nan 8.310 nan 0.000 0.520 298 R N 1.438 121.880 120.500 -0.097 0.000 2.347 298 R HA 0.282 4.622 4.340 0.000 0.000 0.304 298 R C -0.679 175.539 176.300 -0.135 0.000 1.072 298 R CA -0.249 55.797 56.100 -0.090 0.000 0.980 298 R CB 0.287 30.541 30.300 -0.076 0.000 0.986 298 R HN 0.306 nan 8.270 nan 0.000 0.448 299 I N 3.111 123.627 120.570 -0.089 0.000 2.496 299 I HA 0.029 4.199 4.170 0.000 0.000 0.285 299 I C 0.289 176.303 176.117 -0.172 0.000 1.080 299 I CA 0.360 61.604 61.300 -0.094 0.000 1.404 299 I CB 1.476 39.512 38.000 0.059 0.000 1.403 299 I HN 0.570 nan 8.210 nan 0.000 0.539 300 S N 4.381 119.836 115.700 -0.408 0.000 2.593 300 S HA 0.826 5.296 4.470 0.000 0.000 0.297 300 S C -0.317 174.149 174.600 -0.223 0.000 1.112 300 S CA -0.638 57.335 58.200 -0.379 0.000 1.043 300 S CB 1.897 64.721 63.200 -0.626 0.000 1.054 300 S HN 0.733 nan 8.310 nan 0.000 0.516 301 A N 1.690 124.423 122.820 -0.144 0.000 2.449 301 A HA 0.788 5.108 4.320 0.000 0.000 0.302 301 A C -1.360 176.085 177.584 -0.232 0.000 1.048 301 A CA -0.580 51.319 52.037 -0.228 0.000 0.708 301 A CB 1.253 20.050 19.000 -0.338 0.000 1.274 301 A HN 0.584 nan 8.150 nan 0.000 0.410 302 V N 1.413 121.174 119.914 -0.254 0.000 2.531 302 V HA 0.611 4.731 4.120 0.000 0.000 0.301 302 V C 0.261 176.219 176.094 -0.227 0.000 1.034 302 V CA -0.486 61.609 62.300 -0.342 0.000 0.865 302 V CB 1.876 33.413 31.823 -0.477 0.000 0.995 302 V HN 0.967 nan 8.190 nan 0.000 0.424 303 S N 4.155 119.744 115.700 -0.184 0.000 2.438 303 S HA 0.347 4.817 4.470 0.000 0.000 0.293 303 S C 0.662 175.238 174.600 -0.039 0.000 1.141 303 S CA -0.557 57.585 58.200 -0.096 0.000 1.080 303 S CB 1.040 64.199 63.200 -0.069 0.000 0.978 303 S HN 0.663 nan 8.310 nan 0.000 0.479 304 L N 5.996 127.214 121.223 -0.008 0.000 2.017 304 L HA 0.062 4.402 4.340 0.000 0.000 0.208 304 L C 1.937 178.822 176.870 0.025 0.000 1.073 304 L CA 1.979 56.830 54.840 0.020 0.000 0.745 304 L CB -0.624 41.460 42.059 0.041 0.000 0.894 304 L HN 0.687 nan 8.230 nan 0.000 0.432 305 M N -0.451 119.162 119.600 0.023 0.000 2.460 305 M HA 0.033 4.514 4.480 0.000 0.000 0.263 305 M C 2.200 178.514 176.300 0.024 0.000 1.071 305 M CA 1.120 56.435 55.300 0.025 0.000 1.096 305 M CB -1.855 30.759 32.600 0.023 0.000 1.408 305 M HN 0.423 nan 8.290 nan 0.000 0.463 306 A N -0.343 122.490 122.820 0.021 0.000 2.172 306 A HA -0.042 4.278 4.320 0.000 0.000 0.216 306 A C 1.083 178.691 177.584 0.039 0.000 1.154 306 A CA 0.862 52.915 52.037 0.027 0.000 0.701 306 A CB -0.170 18.844 19.000 0.024 0.000 0.789 306 A HN 0.332 nan 8.150 nan 0.000 0.465 307 E N -0.117 120.109 120.200 0.044 0.000 2.239 307 E HA 0.115 4.466 4.350 0.000 0.000 0.261 307 E C -0.646 175.970 176.600 0.027 0.000 1.016 307 E CA -0.800 55.627 56.400 0.045 0.000 0.882 307 E CB 0.456 30.193 29.700 0.061 0.000 1.190 307 E HN 0.455 nan 8.360 nan 0.000 0.415 308 N N 1.882 120.593 118.700 0.018 0.000 2.402 308 N HA 0.008 4.748 4.740 0.000 0.000 0.259 308 N C 0.641 176.155 175.510 0.007 0.000 1.167 308 N CA -0.175 52.881 53.050 0.011 0.000 0.949 308 N CB 0.216 38.706 38.487 0.005 0.000 1.212 308 N HN 0.307 nan 8.380 nan 0.000 0.493 309 L N 2.706 123.938 121.223 0.015 0.000 2.551 309 L HA -0.039 4.301 4.340 0.000 0.000 0.228 309 L C 0.668 177.548 176.870 0.016 0.000 1.153 309 L CA 0.704 55.554 54.840 0.015 0.000 0.851 309 L CB -0.317 41.764 42.059 0.036 0.000 0.959 309 L HN 0.614 nan 8.230 nan 0.000 0.451 310 N N -1.086 117.623 118.700 0.015 0.000 2.235 310 N HA 0.002 4.742 4.740 0.000 0.000 0.209 310 N C 0.515 176.032 175.510 0.012 0.000 1.122 310 N CA -0.209 52.850 53.050 0.015 0.000 0.845 310 N CB 0.485 38.980 38.487 0.014 0.000 1.004 310 N HN 0.044 nan 8.380 nan 0.000 0.499 311 S N 0.450 116.153 115.700 0.006 0.000 2.558 311 S HA -0.095 4.375 4.470 0.000 0.000 0.287 311 S C 1.379 175.995 174.600 0.026 0.000 1.321 311 S CA -0.054 58.148 58.200 0.003 0.000 1.048 311 S CB 1.077 64.267 63.200 -0.017 0.000 0.844 311 S HN 0.227 nan 8.310 nan 0.000 0.512 312 Q N 1.868 121.683 119.800 0.025 0.000 2.187 312 Q HA 0.098 4.438 4.340 0.000 0.000 0.199 312 Q C -0.284 175.786 176.000 0.116 0.000 0.957 312 Q CA 1.438 57.269 55.803 0.047 0.000 0.857 312 Q CB 0.190 28.935 28.738 0.012 0.000 0.929 312 Q HN 0.728 nan 8.270 nan 0.000 0.453 313 D N -0.651 119.792 120.400 0.072 0.000 2.228 313 D HA 0.244 4.884 4.640 0.000 0.000 0.247 313 D C -0.279 175.995 176.300 -0.043 0.000 0.995 313 D CA -0.544 53.507 54.000 0.084 0.000 0.903 313 D CB 1.165 41.972 40.800 0.012 0.000 1.205 313 D HN 0.110 nan 8.370 nan 0.000 0.459 314 L N 0.881 122.009 121.223 -0.159 0.000 2.529 314 L HA 0.079 4.419 4.340 0.000 0.000 0.287 314 L C 0.402 177.136 176.870 -0.227 0.000 1.241 314 L CA 0.365 55.013 54.840 -0.320 0.000 0.857 314 L CB -0.003 41.837 42.059 -0.364 0.000 1.113 314 L HN 0.168 nan 8.230 nan 0.000 0.504 315 I N 1.816 122.240 120.570 -0.243 0.000 2.378 315 I HA 0.344 4.514 4.170 0.000 0.000 0.291 315 I C 0.220 176.126 176.117 -0.351 0.000 0.992 315 I CA -0.238 60.894 61.300 -0.281 0.000 1.154 315 I CB 1.848 39.726 38.000 -0.203 0.000 1.315 315 I HN 0.668 nan 8.210 nan 0.000 0.448 316 T N 2.112 116.372 114.554 -0.491 0.000 2.916 316 T HA 0.733 5.083 4.350 0.000 0.000 0.292 316 T C -0.853 173.459 174.700 -0.647 0.000 1.055 316 T CA -0.700 61.163 62.100 -0.395 0.000 1.009 316 T CB 1.723 70.446 68.868 -0.241 0.000 1.118 316 T HN 0.186 nan 8.240 nan 0.000 0.497 317 F N 0.610 120.530 119.950 -0.051 0.000 2.562 317 F HA 0.457 4.984 4.527 0.000 0.000 0.319 317 F C 0.227 176.061 175.800 0.056 0.000 1.154 317 F CA -0.990 57.027 58.000 0.028 0.000 0.931 317 F CB 1.985 41.036 39.000 0.084 0.000 1.198 317 F HN 0.481 nan 8.300 nan 0.000 0.444 318 E N 1.486 121.820 120.200 0.223 0.000 2.349 318 E HA 0.100 4.450 4.350 0.000 0.000 0.265 318 E C -0.669 176.178 176.600 0.413 0.000 1.064 318 E CA -0.521 55.988 56.400 0.183 0.000 0.886 318 E CB 0.861 30.619 29.700 0.097 0.000 1.036 318 E HN 0.408 nan 8.360 nan 0.000 0.413 319 W N 1.213 122.588 121.300 0.124 0.000 2.170 319 W HA 0.030 4.690 4.660 0.000 0.000 0.342 319 W C 0.625 177.258 176.519 0.189 0.000 1.294 319 W CA -0.001 57.471 57.345 0.211 0.000 1.246 319 W CB 0.041 29.591 29.460 0.150 0.000 1.156 319 W HN 0.271 nan 8.180 nan 0.000 0.572 320 D N 2.275 122.910 120.400 0.392 0.000 2.472 320 D HA 0.218 4.858 4.640 0.000 0.000 0.234 320 D C 0.665 177.082 176.300 0.195 0.000 1.088 320 D CA -0.373 53.770 54.000 0.239 0.000 0.882 320 D CB 0.462 41.360 40.800 0.162 0.000 1.037 320 D HN 0.296 nan 8.370 nan 0.000 0.520 321 R N 2.392 123.021 120.500 0.215 0.000 2.325 321 R HA 0.054 4.394 4.340 0.000 0.000 0.214 321 R C 0.725 177.096 176.300 0.119 0.000 0.961 321 R CA 0.108 56.316 56.100 0.181 0.000 1.086 321 R CB 0.304 30.740 30.300 0.227 0.000 1.037 321 R HN 0.166 nan 8.270 nan 0.000 0.493 322 K N 1.643 122.100 120.400 0.095 0.000 2.234 322 K HA 0.020 4.340 4.320 0.000 0.000 0.282 322 K C -0.296 176.328 176.600 0.039 0.000 1.039 322 K CA -0.455 55.870 56.287 0.064 0.000 0.928 322 K CB 1.000 33.535 32.500 0.058 0.000 1.039 322 K HN -0.253 nan 8.250 nan 0.000 0.470 323 Q N 2.914 122.728 119.800 0.024 0.000 2.244 323 Q HA -0.069 4.271 4.340 0.000 0.000 0.278 323 Q C -0.951 175.047 176.000 -0.002 0.000 1.093 323 Q CA 0.601 56.403 55.803 -0.001 0.000 0.916 323 Q CB 0.549 29.282 28.738 -0.009 0.000 1.159 323 Q HN 0.398 nan 8.270 nan 0.000 0.384 324 D N 5.013 125.406 120.400 -0.013 0.000 2.517 324 D HA 0.157 4.797 4.640 0.000 0.000 0.220 324 D C -0.713 175.579 176.300 -0.013 0.000 1.158 324 D CA -0.163 53.831 54.000 -0.009 0.000 0.992 324 D CB -0.345 40.445 40.800 -0.016 0.000 1.058 324 D HN 0.569 nan 8.370 nan 0.000 0.516 325 I N 2.450 123.015 120.570 -0.008 0.000 2.395 325 I HA 0.122 4.292 4.170 0.000 0.000 0.289 325 I C 0.942 177.055 176.117 -0.006 0.000 1.023 325 I CA -0.595 60.699 61.300 -0.009 0.000 1.350 325 I CB 1.044 39.040 38.000 -0.007 0.000 1.409 325 I HN 0.018 nan 8.210 nan 0.000 0.507 326 K N 6.860 127.255 120.400 -0.008 0.000 2.297 326 K HA 0.208 4.528 4.320 0.000 0.000 0.286 326 K C -0.523 176.075 176.600 -0.004 0.000 1.053 326 K CA -0.463 55.821 56.287 -0.005 0.000 0.940 326 K CB 0.629 33.125 32.500 -0.007 0.000 1.019 326 K HN 0.529 nan 8.250 nan 0.000 0.475 327 Q N 5.016 124.816 119.800 -0.001 0.000 2.337 327 Q HA 0.114 4.454 4.340 0.000 0.000 0.255 327 Q C 0.607 176.606 176.000 -0.001 0.000 0.997 327 Q CA -0.151 55.652 55.803 -0.000 0.000 0.925 327 Q CB 1.072 29.811 28.738 0.002 0.000 1.212 327 Q HN 0.673 nan 8.270 nan 0.000 0.436 328 L N 1.638 122.860 121.223 -0.001 0.000 2.418 328 L HA -0.010 4.330 4.340 0.000 0.000 0.218 328 L C 0.656 177.526 176.870 -0.001 0.000 1.125 328 L CA 0.399 55.238 54.840 -0.001 0.000 0.835 328 L CB -0.277 41.781 42.059 -0.002 0.000 0.953 328 L HN 0.644 nan 8.230 nan 0.000 0.454 329 N N -2.538 116.161 118.700 -0.000 0.000 3.204 329 N HA 0.177 4.917 4.740 0.000 0.000 0.285 329 N C -0.785 174.726 175.510 0.001 0.000 1.536 329 N CA -0.791 52.259 53.050 0.000 0.000 0.832 329 N CB 0.822 39.309 38.487 -0.000 0.000 1.645 329 N HN -0.240 nan 8.380 nan 0.000 0.586 330 Q N 0.000 119.801 119.800 0.002 0.000 2.315 330 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 330 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 330 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 330 Q HN 0.000 nan 8.270 nan 0.000 0.481