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 1arl_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTEDY GQDPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPDGFAFTH SQNRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKDHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.638 177.584 0.089 0.000 1.274 1 A CA 0.000 52.097 52.037 0.101 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 R N -0.051 120.488 120.500 0.065 0.000 2.173 2 R HA 0.275 4.660 4.340 0.076 0.000 0.208 2 R C 0.457 176.779 176.300 0.037 0.000 1.035 2 R CA 1.222 57.347 56.100 0.042 0.000 1.004 2 R CB 0.351 30.669 30.300 0.029 0.000 0.917 2 R HN 0.444 nan 8.270 nan 0.000 0.462 3 S N -1.770 113.968 115.700 0.063 0.000 2.579 3 S HA 0.101 4.617 4.470 0.076 0.000 0.272 3 S C 0.782 175.453 174.600 0.118 0.000 1.141 3 S CA -0.519 57.715 58.200 0.056 0.000 0.843 3 S CB 1.741 64.975 63.200 0.057 0.000 1.122 3 S HN 0.247 nan 8.310 nan 0.000 0.468 4 T N 0.977 115.588 114.554 0.094 0.000 2.962 4 T HA -0.047 4.349 4.350 0.076 0.000 0.270 4 T C 0.955 175.848 174.700 0.323 0.000 1.088 4 T CA 1.585 63.808 62.100 0.204 0.000 1.127 4 T CB -0.808 68.123 68.868 0.105 0.000 0.883 4 T HN 0.650 nan 8.240 nan 0.000 0.493 5 N N 0.222 119.047 118.700 0.209 0.000 2.521 5 N HA 0.073 4.858 4.740 0.076 0.000 0.188 5 N C 1.383 177.020 175.510 0.212 0.000 1.146 5 N CA 0.669 53.846 53.050 0.211 0.000 0.893 5 N CB 0.070 38.630 38.487 0.121 0.000 0.975 5 N HN 0.296 nan 8.380 nan 0.000 0.451 6 T N -0.652 114.022 114.554 0.200 0.000 3.010 6 T HA 0.157 4.553 4.350 0.076 0.000 0.257 6 T C -0.144 174.630 174.700 0.124 0.000 1.020 6 T CA -0.485 61.700 62.100 0.142 0.000 0.938 6 T CB -0.064 68.860 68.868 0.094 0.000 1.049 6 T HN 0.102 nan 8.240 nan 0.000 0.522 7 F N 3.415 123.352 119.950 -0.021 0.000 2.563 7 F HA 0.321 4.890 4.527 0.071 0.000 0.363 7 F C 0.501 176.128 175.800 -0.289 0.000 1.123 7 F CA -0.666 57.208 58.000 -0.209 0.000 1.307 7 F CB 0.467 39.276 39.000 -0.318 0.000 1.115 7 F HN -0.076 nan 8.300 nan 0.000 0.592 8 N N 5.388 123.625 118.700 -0.773 0.000 2.521 8 N HA 0.029 4.814 4.740 0.076 0.000 0.236 8 N C -0.047 175.304 175.510 -0.264 0.000 1.067 8 N CA 0.010 52.850 53.050 -0.349 0.000 0.939 8 N CB -0.081 38.261 38.487 -0.243 0.000 1.201 8 N HN 0.592 nan 8.380 nan 0.000 0.511 9 Y N 1.440 121.835 120.300 0.159 0.000 2.571 9 Y HA 0.102 4.698 4.550 0.078 0.000 0.294 9 Y C 1.784 177.735 175.900 0.084 0.000 1.141 9 Y CA 0.527 58.780 58.100 0.254 0.000 1.308 9 Y CB 0.237 38.907 38.460 0.350 0.000 1.002 9 Y HN 0.647 nan 8.280 nan 0.000 0.551 10 A N -0.705 122.178 122.820 0.105 0.000 2.532 10 A HA 0.314 4.680 4.320 0.076 0.000 0.273 10 A C 0.686 178.165 177.584 -0.174 0.000 1.342 10 A CA 0.364 52.381 52.037 -0.033 0.000 0.929 10 A CB -0.235 18.756 19.000 -0.015 0.000 1.051 10 A HN 0.169 nan 8.150 nan 0.000 0.521 11 T N -1.911 112.497 114.554 -0.242 0.000 2.841 11 T HA 0.573 4.968 4.350 0.076 0.000 0.296 11 T C -1.551 172.841 174.700 -0.512 0.000 1.166 11 T CA -0.415 61.452 62.100 -0.389 0.000 1.007 11 T CB 0.697 69.356 68.868 -0.348 0.000 1.253 11 T HN 0.118 nan 8.240 nan 0.000 0.511 12 Y N 2.140 122.305 120.300 -0.225 0.000 2.310 12 Y HA 0.509 5.103 4.550 0.073 0.000 0.326 12 Y C 1.149 176.808 175.900 -0.401 0.000 1.151 12 Y CA -0.358 57.645 58.100 -0.160 0.000 1.195 12 Y CB 0.780 39.267 38.460 0.045 0.000 1.210 12 Y HN 0.520 nan 8.280 nan 0.000 0.483 13 H N -0.236 118.913 119.070 0.132 0.000 2.771 13 H HA 0.401 5.002 4.556 0.075 0.000 0.367 13 H C -0.184 175.083 175.328 -0.102 0.000 1.172 13 H CA -0.605 55.459 56.048 0.027 0.000 1.186 13 H CB 1.966 31.782 29.762 0.091 0.000 1.790 13 H HN 0.671 nan 8.280 nan 0.000 0.556 14 T N -1.197 113.259 114.554 -0.163 0.000 2.849 14 T HA 0.115 4.511 4.350 0.076 0.000 0.276 14 T C 1.511 176.093 174.700 -0.196 0.000 0.971 14 T CA -0.883 60.801 62.100 -0.694 0.000 0.949 14 T CB 0.913 69.453 68.868 -0.547 0.000 1.093 14 T HN 0.310 nan 8.240 nan 0.000 0.545 15 L N 0.421 121.497 121.223 -0.245 0.000 2.012 15 L HA -0.117 4.268 4.340 0.076 0.000 0.210 15 L C 1.886 178.634 176.870 -0.204 0.000 1.073 15 L CA 2.185 56.974 54.840 -0.086 0.000 0.748 15 L CB -1.308 40.668 42.059 -0.139 0.000 0.891 15 L HN 0.703 nan 8.230 nan 0.000 0.431 16 D N -0.271 120.049 120.400 -0.133 0.000 2.144 16 D HA -0.210 4.476 4.640 0.076 0.000 0.199 16 D C 1.947 178.289 176.300 0.070 0.000 0.984 16 D CA 1.170 55.159 54.000 -0.018 0.000 0.834 16 D CB 0.052 40.849 40.800 -0.004 0.000 0.955 16 D HN 0.526 nan 8.370 nan 0.000 0.465 17 E N 0.448 120.685 120.200 0.060 0.000 2.110 17 E HA -0.123 4.273 4.350 0.076 0.000 0.193 17 E C 2.320 179.032 176.600 0.186 0.000 0.988 17 E CA 0.513 56.992 56.400 0.132 0.000 0.804 17 E CB 0.007 29.794 29.700 0.146 0.000 0.745 17 E HN 0.306 nan 8.360 nan 0.000 0.458 18 I N 0.088 120.755 120.570 0.161 0.000 2.286 18 I HA -0.242 3.973 4.170 0.076 0.000 0.245 18 I C 1.922 178.249 176.117 0.349 0.000 1.104 18 I CA 0.763 62.170 61.300 0.179 0.000 1.397 18 I CB -0.122 37.957 38.000 0.131 0.000 1.072 18 I HN 0.125 nan 8.210 nan 0.000 0.417 19 Y N 0.917 121.300 120.300 0.139 0.000 2.293 19 Y HA -0.212 4.360 4.550 0.036 0.000 0.291 19 Y C 2.333 178.266 175.900 0.054 0.000 1.137 19 Y CA 0.686 58.860 58.100 0.124 0.000 1.202 19 Y CB -0.910 37.659 38.460 0.181 0.000 0.990 19 Y HN 0.236 nan 8.280 nan 0.000 0.537 20 D N -0.714 119.821 120.400 0.226 0.000 2.123 20 D HA -0.168 4.517 4.640 0.076 0.000 0.200 20 D C 2.123 178.457 176.300 0.057 0.000 0.976 20 D CA 0.792 54.862 54.000 0.116 0.000 0.831 20 D CB -0.767 40.105 40.800 0.120 0.000 0.974 20 D HN 0.298 nan 8.370 nan 0.000 0.469 21 F N 1.283 121.192 119.950 -0.069 0.000 2.120 21 F HA -0.242 4.326 4.527 0.070 0.000 0.300 21 F C 2.216 177.905 175.800 -0.185 0.000 1.095 21 F CA 1.465 59.325 58.000 -0.235 0.000 1.249 21 F CB -0.291 38.351 39.000 -0.596 0.000 0.995 21 F HN -0.144 nan 8.300 nan 0.000 0.480 22 M N 0.223 119.747 119.600 -0.125 0.000 2.080 22 M HA -0.237 4.288 4.480 0.076 0.000 0.260 22 M C 1.822 177.916 176.300 -0.342 0.000 1.068 22 M CA 2.000 57.136 55.300 -0.274 0.000 1.109 22 M CB -0.699 31.798 32.600 -0.171 0.000 1.342 22 M HN 0.079 nan 8.290 nan 0.000 0.405 23 D N 0.577 120.827 120.400 -0.251 0.000 2.144 23 D HA -0.096 4.589 4.640 0.076 0.000 0.199 23 D C 2.099 178.268 176.300 -0.218 0.000 0.984 23 D CA 1.175 55.042 54.000 -0.221 0.000 0.834 23 D CB -0.298 40.412 40.800 -0.150 0.000 0.955 23 D HN 0.357 nan 8.370 nan 0.000 0.465 24 L N 0.079 121.155 121.223 -0.244 0.000 2.017 24 L HA -0.159 4.227 4.340 0.076 0.000 0.208 24 L C 2.468 179.177 176.870 -0.269 0.000 1.073 24 L CA 0.512 55.217 54.840 -0.226 0.000 0.745 24 L CB -0.362 41.566 42.059 -0.219 0.000 0.894 24 L HN 0.065 nan 8.230 nan 0.000 0.432 25 L N -0.626 120.333 121.223 -0.439 0.000 2.079 25 L HA -0.177 4.209 4.340 0.076 0.000 0.210 25 L C 2.328 179.099 176.870 -0.164 0.000 1.081 25 L CA 1.438 56.073 54.840 -0.342 0.000 0.752 25 L CB -0.237 41.474 42.059 -0.580 0.000 0.896 25 L HN -0.078 nan 8.230 nan 0.000 0.433 26 V N -0.428 119.350 119.914 -0.225 0.000 2.358 26 V HA -0.260 3.905 4.120 0.076 0.000 0.246 26 V C 2.717 178.730 176.094 -0.134 0.000 1.047 26 V CA 1.522 63.714 62.300 -0.181 0.000 1.035 26 V CB -0.967 30.727 31.823 -0.215 0.000 0.658 26 V HN 0.595 nan 8.190 nan 0.000 0.452 27 A N -0.032 122.701 122.820 -0.145 0.000 1.908 27 A HA -0.260 4.106 4.320 0.076 0.000 0.218 27 A C 2.084 179.579 177.584 -0.149 0.000 1.181 27 A CA 2.017 53.977 52.037 -0.128 0.000 0.627 27 A CB -0.447 18.483 19.000 -0.118 0.000 0.818 27 A HN 0.670 nan 8.150 nan 0.000 0.445 28 E N -1.340 118.747 120.200 -0.189 0.000 2.358 28 E HA -0.050 4.345 4.350 0.076 0.000 0.195 28 E C -0.052 176.159 176.600 -0.648 0.000 1.010 28 E CA 0.735 56.912 56.400 -0.371 0.000 0.856 28 E CB 0.014 29.478 29.700 -0.393 0.000 0.795 28 E HN 0.715 nan 8.360 nan 0.000 0.504 29 H N -0.738 118.277 119.070 -0.092 0.000 2.825 29 H HA 0.117 4.718 4.556 0.074 0.000 0.226 29 H C -1.998 173.272 175.328 -0.097 0.000 1.414 29 H CA -1.296 54.708 56.048 -0.073 0.000 1.198 29 H CB 0.775 30.503 29.762 -0.057 0.000 2.013 29 H HN 0.092 nan 8.280 nan 0.000 0.530 30 P HA -0.156 nan 4.420 nan 0.000 0.220 30 P C 1.468 178.741 177.300 -0.046 0.000 1.144 30 P CA 1.117 64.185 63.100 -0.054 0.000 0.800 30 P CB 0.583 32.245 31.700 -0.063 0.000 0.772 31 Q N -1.702 118.086 119.800 -0.021 0.000 2.389 31 Q HA 0.055 4.440 4.340 0.076 0.000 0.204 31 Q C 1.653 177.616 176.000 -0.060 0.000 0.944 31 Q CA 0.613 56.397 55.803 -0.032 0.000 0.908 31 Q CB -0.545 28.187 28.738 -0.011 0.000 1.002 31 Q HN 0.158 nan 8.270 nan 0.000 0.493 32 L N -1.577 119.614 121.223 -0.053 0.000 2.577 32 L HA 0.346 4.731 4.340 0.076 0.000 0.225 32 L C -0.107 176.666 176.870 -0.161 0.000 1.053 32 L CA 0.380 55.160 54.840 -0.101 0.000 0.866 32 L CB 0.845 42.871 42.059 -0.055 0.000 1.132 32 L HN -0.037 nan 8.230 nan 0.000 0.486 33 V N -0.364 119.430 119.914 -0.200 0.000 2.735 33 V HA 0.798 4.963 4.120 0.076 0.000 0.310 33 V C -0.904 175.003 176.094 -0.311 0.000 1.061 33 V CA -0.195 61.855 62.300 -0.415 0.000 0.913 33 V CB 2.150 33.545 31.823 -0.713 0.000 1.005 33 V HN 0.258 nan 8.190 nan 0.000 0.428 34 S N 4.903 120.398 115.700 -0.342 0.000 2.570 34 S HA 0.592 5.108 4.470 0.076 0.000 0.286 34 S C -1.072 173.396 174.600 -0.220 0.000 1.099 34 S CA -0.834 57.235 58.200 -0.217 0.000 0.913 34 S CB 1.858 64.986 63.200 -0.120 0.000 1.085 34 S HN 0.885 nan 8.310 nan 0.000 0.480 35 K N 2.160 122.451 120.400 -0.183 0.000 2.235 35 K HA 0.572 4.938 4.320 0.076 0.000 0.266 35 K C -1.377 175.179 176.600 -0.073 0.000 0.980 35 K CA -0.529 55.645 56.287 -0.188 0.000 0.849 35 K CB 0.475 32.773 32.500 -0.336 0.000 1.098 35 K HN 0.577 nan 8.250 nan 0.000 0.445 36 L N 3.535 124.773 121.223 0.024 0.000 2.334 36 L HA 0.395 4.780 4.340 0.076 0.000 0.276 36 L C -0.339 176.647 176.870 0.193 0.000 1.014 36 L CA -0.985 53.922 54.840 0.113 0.000 0.815 36 L CB 1.842 43.986 42.059 0.142 0.000 1.268 36 L HN 0.658 nan 8.230 nan 0.000 0.428 37 Q N 2.903 122.821 119.800 0.196 0.000 2.372 37 Q HA 0.345 4.730 4.340 0.076 0.000 0.259 37 Q C 0.335 176.366 176.000 0.051 0.000 0.993 37 Q CA -0.365 55.527 55.803 0.147 0.000 0.854 37 Q CB 1.289 30.097 28.738 0.117 0.000 1.231 37 Q HN 0.765 nan 8.270 nan 0.000 0.462 38 I N 0.424 120.991 120.570 -0.005 0.000 3.956 38 I HA 0.589 4.804 4.170 0.076 0.000 0.333 38 I C 0.554 176.684 176.117 0.021 0.000 1.302 38 I CA -0.067 61.237 61.300 0.007 0.000 1.122 38 I CB 0.568 38.511 38.000 -0.095 0.000 1.013 38 I HN 0.550 nan 8.210 nan 0.000 0.405 39 G N 0.955 109.743 108.800 -0.019 0.000 2.341 39 G HA2 0.533 4.539 3.960 0.076 0.000 0.299 39 G HA3 0.533 4.539 3.960 0.076 0.000 0.299 39 G C -1.636 173.230 174.900 -0.056 0.000 1.274 39 G CA -1.104 43.985 45.100 -0.018 0.000 0.853 39 G HN 0.126 nan 8.290 nan 0.000 0.493 40 R N -0.033 120.447 120.500 -0.033 0.000 2.628 40 R HA 0.640 5.025 4.340 0.076 0.000 0.288 40 R C 0.496 176.797 176.300 0.000 0.000 0.980 40 R CA -0.367 55.712 56.100 -0.035 0.000 0.891 40 R CB 2.118 32.398 30.300 -0.034 0.000 1.188 40 R HN 0.888 nan 8.270 nan 0.000 0.450 41 S N 1.143 116.859 115.700 0.027 0.000 2.606 41 S HA -0.057 4.458 4.470 0.076 0.000 0.257 41 S C 1.095 175.745 174.600 0.083 0.000 1.327 41 S CA -0.334 57.914 58.200 0.080 0.000 0.984 41 S CB 0.307 63.576 63.200 0.115 0.000 0.941 41 S HN 0.724 nan 8.310 nan 0.000 0.576 42 Y N 1.063 121.373 120.300 0.017 0.000 2.165 42 Y HA -0.115 4.481 4.550 0.077 0.000 0.286 42 Y C 2.044 177.951 175.900 0.011 0.000 1.155 42 Y CA 2.215 60.321 58.100 0.010 0.000 1.164 42 Y CB -0.302 38.164 38.460 0.011 0.000 0.978 42 Y HN 0.804 nan 8.280 nan 0.000 0.513 43 E N -0.600 119.659 120.200 0.098 0.000 2.403 43 E HA 0.167 4.562 4.350 0.076 0.000 0.187 43 E C 1.189 177.779 176.600 -0.017 0.000 1.073 43 E CA 0.424 56.831 56.400 0.012 0.000 0.888 43 E CB -0.130 29.635 29.700 0.108 0.000 1.035 43 E HN 0.678 nan 8.360 nan 0.000 0.471 44 G N 2.200 110.982 108.800 -0.030 0.000 2.157 44 G HA2 -0.323 3.682 3.960 0.076 0.000 0.248 44 G HA3 -0.323 3.682 3.960 0.076 0.000 0.248 44 G C 0.167 175.073 174.900 0.010 0.000 0.979 44 G CA -0.210 44.877 45.100 -0.022 0.000 0.650 44 G HN 0.207 nan 8.290 nan 0.000 0.529 45 R N 1.229 121.755 120.500 0.043 0.000 2.490 45 R HA 0.429 4.814 4.340 0.076 0.000 0.280 45 R C -2.219 174.085 176.300 0.007 0.000 1.077 45 R CA -1.451 54.693 56.100 0.073 0.000 1.065 45 R CB 0.657 31.039 30.300 0.136 0.000 1.003 45 R HN 0.168 nan 8.270 nan 0.000 0.470 46 P HA 0.070 nan 4.420 nan 0.000 0.271 46 P C -0.469 176.570 177.300 -0.434 0.000 1.218 46 P CA 0.162 63.045 63.100 -0.362 0.000 0.780 46 P CB 0.643 31.923 31.700 -0.700 0.000 0.901 47 I N 3.179 123.520 120.570 -0.381 0.000 2.330 47 I HA 0.260 4.476 4.170 0.076 0.000 0.289 47 I C -0.211 175.751 176.117 -0.259 0.000 1.001 47 I CA -0.633 60.545 61.300 -0.202 0.000 1.193 47 I CB 0.432 38.408 38.000 -0.039 0.000 1.345 47 I HN 0.240 nan 8.210 nan 0.000 0.461 48 Y N 5.098 125.361 120.300 -0.062 0.000 2.487 48 Y HA 0.654 5.238 4.550 0.056 0.000 0.337 48 Y C -0.005 175.868 175.900 -0.046 0.000 1.076 48 Y CA -1.078 56.959 58.100 -0.105 0.000 1.115 48 Y CB 1.907 40.215 38.460 -0.253 0.000 1.235 48 Y HN 0.115 nan 8.280 nan 0.000 0.468 49 V N 3.985 123.983 119.914 0.141 0.000 2.604 49 V HA 0.418 4.583 4.120 0.076 0.000 0.305 49 V C -0.507 175.626 176.094 0.066 0.000 1.043 49 V CA -1.098 61.256 62.300 0.089 0.000 0.888 49 V CB 2.074 33.941 31.823 0.074 0.000 0.995 49 V HN 0.542 nan 8.190 nan 0.000 0.429 50 L N 4.113 125.367 121.223 0.051 0.000 2.292 50 L HA 0.533 4.919 4.340 0.076 0.000 0.284 50 L C 0.133 176.935 176.870 -0.113 0.000 1.065 50 L CA -0.297 54.487 54.840 -0.093 0.000 0.806 50 L CB 1.212 43.217 42.059 -0.089 0.000 1.175 50 L HN 0.580 nan 8.230 nan 0.000 0.431 51 K N 3.617 123.844 120.400 -0.289 0.000 2.265 51 K HA 0.452 4.817 4.320 0.076 0.000 0.267 51 K C -1.476 174.812 176.600 -0.519 0.000 0.994 51 K CA -0.486 55.543 56.287 -0.430 0.000 0.860 51 K CB 0.848 33.153 32.500 -0.325 0.000 1.099 51 K HN 0.244 nan 8.250 nan 0.000 0.448 52 F N 2.073 121.842 119.950 -0.302 0.000 2.411 52 F HA 0.362 4.935 4.527 0.077 0.000 0.352 52 F C 0.349 175.986 175.800 -0.271 0.000 1.123 52 F CA -0.304 57.572 58.000 -0.207 0.000 1.044 52 F CB 2.056 40.978 39.000 -0.129 0.000 1.135 52 F HN 0.388 nan 8.300 nan 0.000 0.461 53 S N 0.636 116.267 115.700 -0.114 0.000 2.537 53 S HA 0.444 4.959 4.470 0.076 0.000 0.271 53 S C 0.108 174.606 174.600 -0.170 0.000 1.148 53 S CA -0.354 57.762 58.200 -0.141 0.000 0.868 53 S CB 1.339 64.469 63.200 -0.116 0.000 1.115 53 S HN 0.700 nan 8.310 nan 0.000 0.461 54 T N 0.364 114.816 114.554 -0.169 0.000 3.134 54 T HA 0.633 5.028 4.350 0.076 0.000 0.260 54 T C 1.050 175.699 174.700 -0.085 0.000 1.027 54 T CA 0.571 62.568 62.100 -0.170 0.000 0.913 54 T CB -0.212 68.540 68.868 -0.194 0.000 1.046 54 T HN 1.668 nan 8.240 nan 0.000 0.553 55 G N 0.005 108.765 108.800 -0.065 0.000 2.297 55 G HA2 0.432 4.437 3.960 0.076 0.000 0.209 55 G HA3 0.432 4.437 3.960 0.076 0.000 0.209 55 G C 0.153 175.042 174.900 -0.019 0.000 1.267 55 G CA -0.193 44.886 45.100 -0.035 0.000 1.127 55 G HN 1.728 nan 8.290 nan 0.000 0.498 56 G N -1.555 107.238 108.800 -0.012 0.000 2.796 56 G HA2 0.412 4.417 3.960 0.076 0.000 0.226 56 G HA3 0.412 4.417 3.960 0.076 0.000 0.226 56 G C 0.278 175.177 174.900 -0.002 0.000 1.381 56 G CA 1.076 46.172 45.100 -0.007 0.000 0.867 56 G HN 2.610 nan 8.290 nan 0.000 0.552 57 S N -0.765 114.931 115.700 -0.007 0.000 2.500 57 S HA 0.579 5.094 4.470 0.076 0.000 0.301 57 S C 0.404 174.987 174.600 -0.028 0.000 1.092 57 S CA 0.557 58.749 58.200 -0.013 0.000 1.030 57 S CB 1.644 64.833 63.200 -0.019 0.000 1.031 57 S HN 2.019 nan 8.310 nan 0.000 0.483 58 N N 1.552 120.220 118.700 -0.053 0.000 2.698 58 N HA -0.169 4.617 4.740 0.076 0.000 0.258 58 N C -0.247 175.239 175.510 -0.040 0.000 0.978 58 N CA 0.700 53.676 53.050 -0.124 0.000 0.777 58 N CB -1.028 37.315 38.487 -0.240 0.000 0.907 58 N HN 0.664 nan 8.380 nan 0.000 0.543 59 R N 0.534 121.053 120.500 0.032 0.000 2.679 59 R HA 0.208 4.593 4.340 0.076 0.000 0.269 59 R C -1.927 174.429 176.300 0.092 0.000 1.076 59 R CA -1.225 54.903 56.100 0.047 0.000 1.160 59 R CB 0.276 30.604 30.300 0.047 0.000 1.054 59 R HN 0.102 nan 8.270 nan 0.000 0.507 60 P HA 0.013 nan 4.420 nan 0.000 0.265 60 P C -1.404 175.937 177.300 0.069 0.000 1.193 60 P CA 0.230 63.372 63.100 0.071 0.000 0.765 60 P CB 0.924 32.665 31.700 0.068 0.000 0.823 61 A N 3.584 126.389 122.820 -0.025 0.000 2.430 61 A HA 0.737 5.102 4.320 0.076 0.000 0.300 61 A C -0.925 176.823 177.584 0.273 0.000 1.124 61 A CA -0.660 51.383 52.037 0.010 0.000 0.766 61 A CB 1.095 19.836 19.000 -0.432 0.000 1.328 61 A HN 0.356 nan 8.150 nan 0.000 0.424 62 I N 1.392 122.239 120.570 0.460 0.000 2.378 62 I HA 0.260 4.475 4.170 0.076 0.000 0.291 62 I C -0.481 176.108 176.117 0.786 0.000 0.992 62 I CA -0.714 60.919 61.300 0.556 0.000 1.154 62 I CB 1.146 39.338 38.000 0.319 0.000 1.315 62 I HN 0.801 nan 8.210 nan 0.000 0.448 63 W N 8.604 130.217 121.300 0.521 0.000 2.469 63 W HA 0.644 5.348 4.660 0.073 0.000 0.320 63 W C -1.713 174.837 176.519 0.052 0.000 1.086 63 W CA -0.663 56.805 57.345 0.204 0.000 1.211 63 W CB 1.567 30.792 29.460 -0.392 0.000 1.298 63 W HN 0.324 nan 8.180 nan 0.000 0.525 64 I N 5.291 125.439 120.570 -0.704 0.000 2.499 64 I HA 0.146 4.361 4.170 0.076 0.000 0.288 64 I C -0.996 174.676 176.117 -0.742 0.000 1.048 64 I CA -0.603 60.420 61.300 -0.462 0.000 1.062 64 I CB 2.227 40.226 38.000 -0.001 0.000 1.238 64 I HN 0.368 nan 8.210 nan 0.000 0.426 65 D N 6.391 126.556 120.400 -0.392 0.000 2.457 65 D HA 0.791 5.476 4.640 0.076 0.000 0.240 65 D C -1.086 175.210 176.300 -0.007 0.000 1.041 65 D CA -0.532 53.376 54.000 -0.152 0.000 0.861 65 D CB 2.095 43.024 40.800 0.214 0.000 1.394 65 D HN 0.237 nan 8.370 nan 0.000 0.473 66 L N 0.576 121.808 121.223 0.014 0.000 2.327 66 L HA 0.735 5.120 4.340 0.076 0.000 0.258 66 L C 1.172 178.085 176.870 0.072 0.000 1.024 66 L CA -0.705 54.154 54.840 0.033 0.000 0.825 66 L CB 2.099 44.137 42.059 -0.035 0.000 1.386 66 L HN 0.834 nan 8.230 nan 0.000 0.417 67 G N 0.565 109.430 108.800 0.108 0.000 2.168 67 G HA2 -0.311 3.694 3.960 0.076 0.000 0.257 67 G HA3 -0.311 3.694 3.960 0.076 0.000 0.257 67 G C 0.839 175.829 174.900 0.149 0.000 0.997 67 G CA 0.779 45.948 45.100 0.116 0.000 0.708 67 G HN 0.713 nan 8.290 nan 0.000 0.520 68 I N -0.427 120.232 120.570 0.148 0.000 2.454 68 I HA -0.026 4.189 4.170 0.076 0.000 0.254 68 I C 1.091 177.216 176.117 0.012 0.000 1.156 68 I CA 1.025 62.377 61.300 0.087 0.000 1.433 68 I CB 0.079 38.133 38.000 0.090 0.000 1.082 68 I HN 0.452 nan 8.210 nan 0.000 0.432 69 H N -0.504 118.685 119.070 0.197 0.000 2.581 69 H HA 0.161 4.763 4.556 0.075 0.000 0.308 69 H C 1.474 176.904 175.328 0.171 0.000 1.040 69 H CA -0.042 56.073 56.048 0.111 0.000 1.231 69 H CB 1.175 30.956 29.762 0.032 0.000 1.396 69 H HN 0.149 nan 8.280 nan 0.000 0.467 70 S N 3.672 119.574 115.700 0.337 0.000 2.383 70 S HA -0.272 4.244 4.470 0.076 0.000 0.229 70 S C 2.014 176.920 174.600 0.509 0.000 1.030 70 S CA 1.109 59.582 58.200 0.455 0.000 1.002 70 S CB -0.078 63.450 63.200 0.546 0.000 0.829 70 S HN 0.741 nan 8.310 nan 0.000 0.467 71 R N 1.868 122.508 120.500 0.233 0.000 2.280 71 R HA 0.075 4.460 4.340 0.076 0.000 0.207 71 R C 0.017 176.363 176.300 0.075 0.000 1.043 71 R CA 0.861 56.971 56.100 0.016 0.000 1.006 71 R CB -0.625 29.495 30.300 -0.299 0.000 0.885 71 R HN 0.491 nan 8.270 nan 0.000 0.467 72 E N 1.152 121.513 120.200 0.268 0.000 2.515 72 E HA -0.028 4.367 4.350 0.076 0.000 0.315 72 E C -0.175 176.720 176.600 0.491 0.000 1.523 72 E CA -0.499 56.141 56.400 0.399 0.000 1.704 72 E CB -0.155 29.794 29.700 0.416 0.000 1.395 72 E HN 0.319 nan 8.360 nan 0.000 0.490 73 W N 0.412 121.815 121.300 0.171 0.000 2.313 73 W HA -0.223 4.486 4.660 0.081 0.000 0.293 73 W C 1.847 178.532 176.519 0.276 0.000 1.216 73 W CA 0.372 57.809 57.345 0.153 0.000 1.223 73 W CB -0.601 28.716 29.460 -0.238 0.000 1.138 73 W HN 0.411 nan 8.180 nan 0.000 0.535 74 I N 1.096 121.967 120.570 0.501 0.000 2.423 74 I HA -0.286 3.929 4.170 0.076 0.000 0.254 74 I C 2.561 178.830 176.117 0.253 0.000 1.151 74 I CA 2.390 63.947 61.300 0.428 0.000 1.421 74 I CB -0.887 37.306 38.000 0.323 0.000 1.079 74 I HN 0.053 nan 8.210 nan 0.000 0.431 75 T N -1.957 112.741 114.554 0.239 0.000 2.701 75 T HA -0.209 4.187 4.350 0.076 0.000 0.263 75 T C 1.832 176.545 174.700 0.020 0.000 1.040 75 T CA 1.439 63.608 62.100 0.114 0.000 1.147 75 T CB -0.629 68.333 68.868 0.156 0.000 0.865 75 T HN 0.368 nan 8.240 nan 0.000 0.426 76 Q N 1.618 121.439 119.800 0.035 0.000 2.135 76 Q HA 0.212 4.598 4.340 0.076 0.000 0.204 76 Q C 2.675 178.657 176.000 -0.030 0.000 0.981 76 Q CA 1.692 57.441 55.803 -0.089 0.000 0.856 76 Q CB -0.820 27.722 28.738 -0.327 0.000 0.902 76 Q HN 0.754 nan 8.270 nan 0.000 0.425 77 A N -0.121 122.758 122.820 0.097 0.000 1.902 77 A HA -0.182 4.183 4.320 0.076 0.000 0.217 77 A C 2.241 179.829 177.584 0.007 0.000 1.181 77 A CA 1.874 53.978 52.037 0.113 0.000 0.623 77 A CB -0.903 18.207 19.000 0.182 0.000 0.818 77 A HN 0.360 nan 8.150 nan 0.000 0.443 78 T N -0.348 114.153 114.554 -0.089 0.000 2.867 78 T HA 0.001 4.397 4.350 0.076 0.000 0.268 78 T C 1.905 176.323 174.700 -0.470 0.000 1.057 78 T CA 1.277 63.197 62.100 -0.299 0.000 1.136 78 T CB -0.453 68.184 68.868 -0.385 0.000 0.874 78 T HN 0.586 nan 8.240 nan 0.000 0.466 79 G N 0.943 109.540 108.800 -0.338 0.000 2.421 79 G HA2 -0.163 3.842 3.960 0.076 0.000 0.216 79 G HA3 -0.163 3.842 3.960 0.076 0.000 0.216 79 G C 1.699 176.512 174.900 -0.146 0.000 1.171 79 G CA 0.696 45.633 45.100 -0.273 0.000 0.775 79 G HN 0.406 nan 8.290 nan 0.000 0.543 80 V N -0.448 119.379 119.914 -0.145 0.000 2.332 80 V HA -0.170 3.995 4.120 0.076 0.000 0.248 80 V C 2.261 178.301 176.094 -0.091 0.000 1.055 80 V CA 1.976 64.102 62.300 -0.290 0.000 1.038 80 V CB -0.497 31.028 31.823 -0.498 0.000 0.651 80 V HN 0.621 nan 8.190 nan 0.000 0.450 81 W N -0.301 120.915 121.300 -0.142 0.000 2.358 81 W HA -0.197 4.507 4.660 0.074 0.000 0.303 81 W C 2.245 178.622 176.519 -0.236 0.000 1.208 81 W CA 1.515 58.769 57.345 -0.153 0.000 1.274 81 W CB -0.281 29.108 29.460 -0.119 0.000 1.138 81 W HN 0.218 nan 8.180 nan 0.000 0.515 82 F N 0.630 120.478 119.950 -0.170 0.000 2.095 82 F HA -0.197 4.376 4.527 0.076 0.000 0.298 82 F C 2.558 177.573 175.800 -1.308 0.000 1.104 82 F CA 1.495 59.038 58.000 -0.762 0.000 1.232 82 F CB -1.739 36.844 39.000 -0.695 0.000 0.987 82 F HN -0.013 nan 8.300 nan 0.000 0.475 83 A N -0.205 122.302 122.820 -0.522 0.000 1.917 83 A HA -0.300 4.065 4.320 0.076 0.000 0.219 83 A C 2.243 179.674 177.584 -0.254 0.000 1.182 83 A CA 2.364 54.232 52.037 -0.283 0.000 0.633 83 A CB -0.748 18.435 19.000 0.305 0.000 0.819 83 A HN 0.264 nan 8.150 nan 0.000 0.448 84 K N 0.249 120.516 120.400 -0.221 0.000 2.057 84 K HA -0.142 4.224 4.320 0.076 0.000 0.206 84 K C 1.964 178.217 176.600 -0.578 0.000 1.050 84 K CA 2.035 58.153 56.287 -0.281 0.000 0.935 84 K CB -0.285 32.017 32.500 -0.329 0.000 0.715 84 K HN 0.297 nan 8.250 nan 0.000 0.439 85 K N -0.194 119.637 120.400 -0.949 0.000 2.103 85 K HA -0.109 4.256 4.320 0.076 0.000 0.207 85 K C 1.752 177.861 176.600 -0.819 0.000 1.048 85 K CA 1.562 57.186 56.287 -1.105 0.000 0.930 85 K CB -0.473 31.046 32.500 -1.634 0.000 0.716 85 K HN 0.119 nan 8.250 nan 0.000 0.444 86 F N 0.927 120.360 119.950 -0.861 0.000 2.134 86 F HA -0.135 4.437 4.527 0.075 0.000 0.299 86 F C 2.515 178.150 175.800 -0.275 0.000 1.097 86 F CA 1.686 59.252 58.000 -0.723 0.000 1.264 86 F CB -1.659 36.865 39.000 -0.793 0.000 1.001 86 F HN 0.301 nan 8.300 nan 0.000 0.479 87 T N -2.644 111.844 114.554 -0.110 0.000 2.904 87 T HA -0.111 4.284 4.350 0.076 0.000 0.267 87 T C 1.731 176.350 174.700 -0.134 0.000 1.059 87 T CA 1.315 63.312 62.100 -0.173 0.000 1.137 87 T CB -0.382 68.130 68.868 -0.593 0.000 0.879 87 T HN 0.311 nan 8.240 nan 0.000 0.467 88 E N 0.810 120.889 120.200 -0.201 0.000 2.112 88 E HA -0.061 4.335 4.350 0.076 0.000 0.190 88 E C 1.590 178.142 176.600 -0.079 0.000 0.979 88 E CA 1.007 57.317 56.400 -0.150 0.000 0.814 88 E CB 0.048 29.595 29.700 -0.255 0.000 0.762 88 E HN 0.455 nan 8.360 nan 0.000 0.460 89 D N -0.675 119.666 120.400 -0.099 0.000 2.305 89 D HA -0.069 4.616 4.640 0.076 0.000 0.206 89 D C -0.172 176.263 176.300 0.225 0.000 0.974 89 D CA 0.208 54.213 54.000 0.008 0.000 0.871 89 D CB -0.030 40.702 40.800 -0.113 0.000 0.947 89 D HN 0.098 nan 8.370 nan 0.000 0.516 90 Y N 0.979 121.419 120.300 0.234 0.000 2.650 90 Y HA 0.269 4.865 4.550 0.077 0.000 0.331 90 Y C 1.537 177.503 175.900 0.109 0.000 1.165 90 Y CA 0.965 59.206 58.100 0.236 0.000 1.473 90 Y CB 0.163 38.731 38.460 0.180 0.000 1.224 90 Y HN 0.197 nan 8.280 nan 0.000 0.533 91 G N 4.322 112.736 108.800 -0.644 0.000 2.176 91 G HA2 -0.253 3.752 3.960 0.076 0.000 0.253 91 G HA3 -0.253 3.752 3.960 0.076 0.000 0.253 91 G C 0.709 175.511 174.900 -0.163 0.000 0.979 91 G CA 0.550 45.395 45.100 -0.425 0.000 0.641 91 G HN 0.548 nan 8.290 nan 0.000 0.530 92 Q N -0.525 119.228 119.800 -0.080 0.000 2.471 92 Q HA 0.195 4.580 4.340 0.076 0.000 0.259 92 Q C 0.230 176.225 176.000 -0.008 0.000 0.850 92 Q CA 0.772 56.556 55.803 -0.031 0.000 0.981 92 Q CB 0.529 29.262 28.738 -0.009 0.000 1.180 92 Q HN 0.540 nan 8.270 nan 0.000 0.571 93 D N 2.357 122.776 120.400 0.031 0.000 2.443 93 D HA 0.195 4.880 4.640 0.076 0.000 0.221 93 D C -1.840 174.495 176.300 0.059 0.000 1.097 93 D CA -2.048 51.997 54.000 0.075 0.000 0.865 93 D CB 1.675 42.571 40.800 0.160 0.000 1.034 93 D HN -0.188 nan 8.370 nan 0.000 0.511 94 P HA -0.192 nan 4.420 nan 0.000 0.216 94 P C 1.280 178.580 177.300 -0.001 0.000 1.150 94 P CA 0.772 63.863 63.100 -0.015 0.000 0.843 94 P CB 0.257 31.946 31.700 -0.018 0.000 0.787 95 S N -1.896 113.826 115.700 0.037 0.000 2.357 95 S HA -0.132 4.384 4.470 0.076 0.000 0.221 95 S C 1.748 176.393 174.600 0.074 0.000 1.031 95 S CA 0.657 58.877 58.200 0.034 0.000 0.982 95 S CB -1.044 62.167 63.200 0.019 0.000 0.853 95 S HN 0.013 nan 8.310 nan 0.000 0.458 96 F N 2.313 122.271 119.950 0.012 0.000 2.234 96 F HA -0.012 4.560 4.527 0.075 0.000 0.299 96 F C 2.619 178.452 175.800 0.055 0.000 1.087 96 F CA 2.036 60.071 58.000 0.058 0.000 1.340 96 F CB -1.036 38.072 39.000 0.181 0.000 1.031 96 F HN 0.354 nan 8.300 nan 0.000 0.500 97 T N -0.420 114.114 114.554 -0.032 0.000 2.788 97 T HA -0.189 4.207 4.350 0.076 0.000 0.268 97 T C 2.179 176.799 174.700 -0.134 0.000 1.044 97 T CA 1.540 63.532 62.100 -0.179 0.000 1.139 97 T CB -0.728 67.883 68.868 -0.430 0.000 0.867 97 T HN 0.297 nan 8.240 nan 0.000 0.454 98 A N 0.785 123.539 122.820 -0.111 0.000 1.933 98 A HA 0.109 4.474 4.320 0.076 0.000 0.218 98 A C 2.361 179.874 177.584 -0.118 0.000 1.175 98 A CA 1.499 53.483 52.037 -0.088 0.000 0.628 98 A CB -0.750 18.210 19.000 -0.066 0.000 0.814 98 A HN 0.644 nan 8.150 nan 0.000 0.444 99 I N -0.570 119.884 120.570 -0.194 0.000 2.142 99 I HA -0.245 3.970 4.170 0.076 0.000 0.240 99 I C 2.364 178.314 176.117 -0.278 0.000 1.078 99 I CA 1.204 62.363 61.300 -0.235 0.000 1.343 99 I CB -0.267 37.566 38.000 -0.278 0.000 1.046 99 I HN 0.266 nan 8.210 nan 0.000 0.405 100 L N 0.230 121.189 121.223 -0.441 0.000 2.265 100 L HA -0.221 4.164 4.340 0.076 0.000 0.215 100 L C 1.661 178.453 176.870 -0.130 0.000 1.117 100 L CA 0.995 55.639 54.840 -0.326 0.000 0.782 100 L CB -0.498 41.325 42.059 -0.394 0.000 0.914 100 L HN 0.299 nan 8.230 nan 0.000 0.441 101 D N -1.093 119.292 120.400 -0.024 0.000 2.348 101 D HA -0.068 4.617 4.640 0.076 0.000 0.216 101 D C 1.729 178.014 176.300 -0.025 0.000 0.970 101 D CA 0.806 54.817 54.000 0.018 0.000 0.889 101 D CB 0.413 41.240 40.800 0.045 0.000 0.912 101 D HN 0.188 nan 8.370 nan 0.000 0.524 102 S N -1.333 114.337 115.700 -0.050 0.000 2.687 102 S HA 0.286 4.802 4.470 0.076 0.000 0.247 102 S C 0.580 175.161 174.600 -0.032 0.000 1.050 102 S CA -0.277 57.901 58.200 -0.036 0.000 1.063 102 S CB 1.447 64.627 63.200 -0.033 0.000 1.039 102 S HN 0.044 nan 8.310 nan 0.000 0.580 103 M N 1.250 120.817 119.600 -0.054 0.000 2.575 103 M HA 0.448 4.973 4.480 0.076 0.000 0.284 103 M C -1.936 174.339 176.300 -0.042 0.000 1.253 103 M CA -0.708 54.579 55.300 -0.022 0.000 0.861 103 M CB 2.034 34.629 32.600 -0.008 0.000 1.733 103 M HN -0.159 nan 8.290 nan 0.000 0.462 104 D N 1.622 122.034 120.400 0.021 0.000 2.193 104 D HA 0.653 5.339 4.640 0.076 0.000 0.249 104 D C -0.927 175.386 176.300 0.022 0.000 1.034 104 D CA -0.074 53.915 54.000 -0.019 0.000 0.902 104 D CB 1.603 42.422 40.800 0.031 0.000 1.182 104 D HN 0.372 nan 8.370 nan 0.000 0.436 105 I N 1.316 121.839 120.570 -0.079 0.000 2.406 105 I HA 0.312 4.528 4.170 0.076 0.000 0.290 105 I C -0.745 175.402 176.117 0.049 0.000 0.999 105 I CA -0.756 60.577 61.300 0.055 0.000 1.124 105 I CB 1.130 39.044 38.000 -0.144 0.000 1.289 105 I HN 0.068 nan 8.210 nan 0.000 0.441 106 F N 6.783 126.951 119.950 0.364 0.000 2.402 106 F HA 0.478 5.049 4.527 0.073 0.000 0.355 106 F C -0.372 175.435 175.800 0.013 0.000 1.123 106 F CA -0.631 57.564 58.000 0.326 0.000 1.021 106 F CB 1.534 40.896 39.000 0.603 0.000 1.160 106 F HN 0.229 nan 8.300 nan 0.000 0.451 107 L N 4.057 125.400 121.223 0.200 0.000 2.319 107 L HA 0.423 4.808 4.340 0.076 0.000 0.281 107 L C -0.405 176.436 176.870 -0.048 0.000 1.005 107 L CA -0.229 54.650 54.840 0.066 0.000 0.828 107 L CB 1.377 43.665 42.059 0.382 0.000 1.227 107 L HN 0.586 nan 8.230 nan 0.000 0.415 108 E N 4.871 124.916 120.200 -0.260 0.000 2.042 108 E HA 0.212 4.607 4.350 0.076 0.000 0.260 108 E C 0.711 177.296 176.600 -0.025 0.000 0.975 108 E CA -0.132 56.198 56.400 -0.117 0.000 0.799 108 E CB 0.565 30.194 29.700 -0.118 0.000 1.131 108 E HN 0.784 nan 8.360 nan 0.000 0.423 109 I N 2.583 123.173 120.570 0.034 0.000 2.226 109 I HA -0.156 4.059 4.170 0.076 0.000 0.245 109 I C 0.516 176.623 176.117 -0.016 0.000 1.100 109 I CA 0.796 62.102 61.300 0.011 0.000 1.374 109 I CB 0.211 38.234 38.000 0.038 0.000 1.057 109 I HN 0.271 nan 8.210 nan 0.000 0.413 110 V N 1.050 120.991 119.914 0.045 0.000 2.327 110 V HA 0.124 4.289 4.120 0.076 0.000 0.272 110 V C 0.820 176.976 176.094 0.104 0.000 1.019 110 V CA -0.203 62.098 62.300 0.001 0.000 0.814 110 V CB 0.740 32.558 31.823 -0.008 0.000 1.040 110 V HN 0.186 nan 8.190 nan 0.000 0.440 111 T N 1.365 115.986 114.554 0.113 0.000 2.867 111 T HA -0.105 4.290 4.350 0.076 0.000 0.268 111 T C 0.970 175.773 174.700 0.172 0.000 1.057 111 T CA 1.471 63.675 62.100 0.173 0.000 1.136 111 T CB -0.120 68.880 68.868 0.221 0.000 0.874 111 T HN 0.666 nan 8.240 nan 0.000 0.466 112 N N 0.979 119.781 118.700 0.170 0.000 2.841 112 N HA 0.165 4.951 4.740 0.076 0.000 0.257 112 N C -2.417 173.238 175.510 0.242 0.000 1.396 112 N CA -1.906 51.264 53.050 0.200 0.000 0.823 112 N CB 1.482 40.102 38.487 0.221 0.000 1.162 112 N HN -0.053 nan 8.380 nan 0.000 0.503 113 P HA -0.092 nan 4.420 nan 0.000 0.216 113 P C 0.466 177.926 177.300 0.267 0.000 1.153 113 P CA 1.130 64.379 63.100 0.248 0.000 0.848 113 P CB 0.360 32.190 31.700 0.217 0.000 0.787 114 D N -0.443 120.093 120.400 0.226 0.000 2.117 114 D HA -0.090 4.596 4.640 0.076 0.000 0.197 114 D C 2.289 178.737 176.300 0.248 0.000 0.987 114 D CA 1.737 55.858 54.000 0.202 0.000 0.829 114 D CB -1.196 39.704 40.800 0.168 0.000 0.961 114 D HN 0.188 nan 8.370 nan 0.000 0.460 115 G N -0.247 108.746 108.800 0.321 0.000 2.421 115 G HA2 -0.236 3.769 3.960 0.076 0.000 0.217 115 G HA3 -0.236 3.769 3.960 0.076 0.000 0.217 115 G C 1.408 176.630 174.900 0.537 0.000 1.143 115 G CA 0.016 45.393 45.100 0.461 0.000 0.784 115 G HN 0.176 nan 8.290 nan 0.000 0.541 116 F N 2.519 122.658 119.950 0.314 0.000 2.134 116 F HA 0.075 4.642 4.527 0.066 0.000 0.299 116 F C 2.733 178.748 175.800 0.358 0.000 1.097 116 F CA 0.962 59.159 58.000 0.329 0.000 1.264 116 F CB -0.387 38.737 39.000 0.207 0.000 1.001 116 F HN 0.217 nan 8.300 nan 0.000 0.479 117 A N -0.413 122.573 122.820 0.276 0.000 1.933 117 A HA -0.237 4.128 4.320 0.076 0.000 0.218 117 A C 2.173 179.863 177.584 0.176 0.000 1.175 117 A CA 1.639 53.752 52.037 0.127 0.000 0.628 117 A CB -1.589 17.479 19.000 0.113 0.000 0.814 117 A HN 0.467 nan 8.150 nan 0.000 0.444 118 F N 1.816 121.801 119.950 0.057 0.000 2.186 118 F HA -0.146 4.422 4.527 0.069 0.000 0.299 118 F C 2.730 178.555 175.800 0.043 0.000 1.090 118 F CA 2.155 60.145 58.000 -0.017 0.000 1.307 118 F CB -0.464 38.426 39.000 -0.183 0.000 1.019 118 F HN 0.358 nan 8.300 nan 0.000 0.489 119 T N -3.265 111.458 114.554 0.282 0.000 2.929 119 T HA -0.208 4.187 4.350 0.076 0.000 0.271 119 T C 1.880 176.620 174.700 0.066 0.000 1.085 119 T CA 1.735 63.954 62.100 0.198 0.000 1.125 119 T CB -0.638 68.469 68.868 0.398 0.000 0.874 119 T HN 0.425 nan 8.240 nan 0.000 0.494 120 H N -0.094 119.004 119.070 0.045 0.000 2.451 120 H HA 0.267 4.873 4.556 0.083 0.000 0.294 120 H C 2.671 177.954 175.328 -0.075 0.000 1.028 120 H CA 1.159 57.212 56.048 0.008 0.000 1.349 120 H CB 0.149 29.803 29.762 -0.180 0.000 1.444 120 H HN 0.482 nan 8.280 nan 0.000 0.538 121 S N -0.239 115.448 115.700 -0.022 0.000 2.388 121 S HA -0.055 4.461 4.470 0.076 0.000 0.223 121 S C 1.675 176.119 174.600 -0.260 0.000 1.034 121 S CA 0.944 59.072 58.200 -0.120 0.000 0.963 121 S CB 0.371 63.506 63.200 -0.109 0.000 0.827 121 S HN 0.339 nan 8.310 nan 0.000 0.481 122 Q N -0.332 119.155 119.800 -0.523 0.000 2.577 122 Q HA 0.336 4.721 4.340 0.076 0.000 0.242 122 Q C -0.250 175.456 176.000 -0.491 0.000 0.818 122 Q CA 0.182 55.603 55.803 -0.635 0.000 0.962 122 Q CB -0.092 27.985 28.738 -1.102 0.000 1.272 122 Q HN 0.464 nan 8.270 nan 0.000 0.593 123 N N 0.872 119.267 118.700 -0.509 0.000 2.549 123 N HA 0.145 4.931 4.740 0.076 0.000 0.281 123 N C 0.110 175.605 175.510 -0.024 0.000 1.084 123 N CA -0.029 52.934 53.050 -0.144 0.000 0.862 123 N CB 1.671 40.195 38.487 0.062 0.000 1.333 123 N HN -0.153 nan 8.380 nan 0.000 0.523 124 R N 3.419 123.857 120.500 -0.103 0.000 2.159 124 R HA 0.129 4.514 4.340 0.076 0.000 0.237 124 R C 0.600 176.791 176.300 -0.181 0.000 1.131 124 R CA 1.561 57.532 56.100 -0.215 0.000 0.982 124 R CB -0.292 29.808 30.300 -0.334 0.000 0.868 124 R HN 0.713 nan 8.270 nan 0.000 0.453 125 L N -0.106 121.085 121.223 -0.053 0.000 2.653 125 L HA 0.191 4.576 4.340 0.076 0.000 0.231 125 L C 0.303 177.178 176.870 0.007 0.000 1.153 125 L CA -0.681 54.118 54.840 -0.068 0.000 0.933 125 L CB -0.164 41.862 42.059 -0.055 0.000 1.175 125 L HN 0.233 nan 8.230 nan 0.000 0.473 126 W N 2.991 124.298 121.300 0.013 0.000 2.210 126 W HA 0.023 4.730 4.660 0.078 0.000 0.330 126 W C 0.919 177.457 176.519 0.032 0.000 1.334 126 W CA 0.150 57.548 57.345 0.090 0.000 1.227 126 W CB 0.755 30.409 29.460 0.323 0.000 1.178 126 W HN 0.315 nan 8.180 nan 0.000 0.560 127 R N 2.712 122.810 120.500 -0.670 0.000 2.369 127 R HA 0.204 4.590 4.340 0.076 0.000 0.210 127 R C 0.211 176.334 176.300 -0.295 0.000 0.881 127 R CA -0.240 55.642 56.100 -0.363 0.000 1.031 127 R CB 0.243 30.292 30.300 -0.418 0.000 1.184 127 R HN 0.206 nan 8.270 nan 0.000 0.581 128 K N 1.695 121.669 120.400 -0.710 0.000 2.318 128 K HA 0.152 4.517 4.320 0.076 0.000 0.243 128 K C 0.382 177.132 176.600 0.250 0.000 1.047 128 K CA 0.139 56.310 56.287 -0.194 0.000 0.937 128 K CB 0.596 32.947 32.500 -0.249 0.000 1.225 128 K HN 0.101 nan 8.250 nan 0.000 0.506 129 T N -1.121 113.564 114.554 0.218 0.000 2.801 129 T HA 0.202 4.597 4.350 0.076 0.000 0.324 129 T C 0.752 175.599 174.700 0.246 0.000 1.088 129 T CA -0.518 61.715 62.100 0.221 0.000 0.975 129 T CB 0.451 69.371 68.868 0.086 0.000 1.316 129 T HN 0.363 nan 8.240 nan 0.000 0.533 130 R N 0.459 120.979 120.500 0.034 0.000 2.662 130 R HA 0.265 4.650 4.340 0.076 0.000 0.396 130 R C 0.419 176.458 176.300 -0.435 0.000 1.096 130 R CA -0.246 55.765 56.100 -0.148 0.000 1.081 130 R CB -0.128 30.061 30.300 -0.186 0.000 1.382 130 R HN 0.831 nan 8.270 nan 0.000 0.580 131 S N 0.121 115.448 115.700 -0.622 0.000 2.579 131 S HA 0.352 4.867 4.470 0.076 0.000 0.275 131 S C 0.882 175.108 174.600 -0.623 0.000 1.345 131 S CA -0.617 56.807 58.200 -1.292 0.000 1.031 131 S CB 1.520 64.277 63.200 -0.738 0.000 0.892 131 S HN 0.121 nan 8.310 nan 0.000 0.529 132 V N -0.591 119.023 119.914 -0.501 0.000 3.182 132 V HA 0.975 5.140 4.120 0.076 0.000 0.311 132 V C 0.071 176.152 176.094 -0.021 0.000 1.221 132 V CA -0.040 62.181 62.300 -0.130 0.000 1.060 132 V CB 1.174 32.991 31.823 -0.010 0.000 1.164 132 V HN 1.328 nan 8.190 nan 0.000 0.466 133 T N -3.046 111.517 114.554 0.017 0.000 2.633 133 T HA 0.409 4.804 4.350 0.076 0.000 0.253 133 T C 0.655 175.378 174.700 0.038 0.000 1.202 133 T CA 0.402 62.529 62.100 0.045 0.000 1.164 133 T CB 0.501 69.397 68.868 0.046 0.000 1.864 133 T HN 0.705 nan 8.240 nan 0.000 0.433 134 S N 0.683 116.405 115.700 0.037 0.000 2.942 134 S HA 0.246 4.762 4.470 0.076 0.000 0.220 134 S C 1.698 176.307 174.600 0.015 0.000 0.945 134 S CA 0.392 58.609 58.200 0.029 0.000 0.851 134 S CB -0.251 62.970 63.200 0.036 0.000 0.820 134 S HN 0.664 nan 8.310 nan 0.000 0.624 135 S N 1.530 117.239 115.700 0.015 0.000 2.894 135 S HA 0.262 4.778 4.470 0.076 0.000 0.231 135 S C 0.207 174.794 174.600 -0.023 0.000 0.971 135 S CA -0.008 58.193 58.200 0.001 0.000 1.005 135 S CB -0.229 62.976 63.200 0.008 0.000 0.799 135 S HN 0.289 nan 8.310 nan 0.000 0.527 136 S N 0.351 116.034 115.700 -0.027 0.000 2.537 136 S HA 0.434 4.950 4.470 0.076 0.000 0.271 136 S C 0.085 174.665 174.600 -0.034 0.000 1.148 136 S CA -0.734 57.437 58.200 -0.048 0.000 0.868 136 S CB 0.571 63.712 63.200 -0.098 0.000 1.115 136 S HN 0.055 nan 8.310 nan 0.000 0.461 137 L N 1.292 122.496 121.223 -0.033 0.000 2.509 137 L HA 0.310 4.696 4.340 0.076 0.000 0.222 137 L C 0.988 177.845 176.870 -0.021 0.000 1.123 137 L CA 0.377 55.205 54.840 -0.020 0.000 0.856 137 L CB -2.054 39.998 42.059 -0.013 0.000 0.985 137 L HN 0.489 nan 8.230 nan 0.000 0.456 138 c N 1.134 119.711 118.600 -0.038 0.000 2.604 138 c HA 0.481 5.096 4.570 0.076 0.000 0.396 138 c C 0.889 174.972 174.090 -0.011 0.000 1.282 138 c CA -0.722 55.594 56.329 -0.022 0.000 2.292 138 c CB 1.995 44.464 42.510 -0.069 0.000 2.633 138 c HN 0.234 nan 8.230 nan 0.000 0.620 139 V N 3.284 123.235 119.914 0.060 0.000 2.769 139 V HA 0.962 5.127 4.120 0.076 0.000 0.312 139 V C -0.022 176.188 176.094 0.193 0.000 1.061 139 V CA 0.966 63.290 62.300 0.041 0.000 0.931 139 V CB 1.159 32.923 31.823 -0.098 0.000 1.010 139 V HN 1.839 nan 8.190 nan 0.000 0.433 140 G N 3.161 112.025 108.800 0.106 0.000 2.690 140 G HA2 0.152 4.157 3.960 0.076 0.000 0.686 140 G HA3 0.152 4.157 3.960 0.076 0.000 0.686 140 G C -1.143 173.867 174.900 0.183 0.000 1.277 140 G CA -0.295 44.906 45.100 0.168 0.000 0.799 140 G HN 1.618 nan 8.290 nan 0.000 0.613 141 V N 1.201 121.181 119.914 0.110 0.000 2.914 141 V HA 0.604 4.769 4.120 0.076 0.000 0.314 141 V C -0.232 175.885 176.094 0.039 0.000 1.084 141 V CA -0.407 61.934 62.300 0.069 0.000 0.963 141 V CB 1.989 33.779 31.823 -0.054 0.000 1.025 141 V HN 1.015 nan 8.190 nan 0.000 0.432 142 D N 2.660 123.078 120.400 0.030 0.000 2.336 142 D HA 0.307 4.992 4.640 0.076 0.000 0.249 142 D C 0.941 177.323 176.300 0.138 0.000 1.213 142 D CA 0.228 54.276 54.000 0.079 0.000 0.870 142 D CB 1.790 42.627 40.800 0.062 0.000 1.076 142 D HN 0.635 nan 8.370 nan 0.000 0.483 143 A N 4.482 127.402 122.820 0.166 0.000 2.125 143 A HA -0.208 4.158 4.320 0.076 0.000 0.219 143 A C 1.770 179.556 177.584 0.338 0.000 1.156 143 A CA 0.866 53.005 52.037 0.170 0.000 0.671 143 A CB -0.310 18.774 19.000 0.140 0.000 0.794 143 A HN 0.571 nan 8.150 nan 0.000 0.459 144 N N -0.753 118.138 118.700 0.318 0.000 2.314 144 N HA 0.096 4.882 4.740 0.076 0.000 0.200 144 N C 0.999 176.700 175.510 0.319 0.000 1.135 144 N CA 0.217 53.467 53.050 0.332 0.000 0.835 144 N CB -0.119 38.442 38.487 0.123 0.000 0.989 144 N HN 0.454 nan 8.380 nan 0.000 0.478 145 R N -1.261 119.428 120.500 0.315 0.000 2.531 145 R HA 0.266 4.651 4.340 0.076 0.000 0.316 145 R C 0.744 177.220 176.300 0.293 0.000 0.955 145 R CA -0.069 56.180 56.100 0.247 0.000 1.120 145 R CB 0.224 30.615 30.300 0.151 0.000 1.361 145 R HN 0.156 nan 8.270 nan 0.000 0.534 146 N N -0.034 118.867 118.700 0.335 0.000 2.280 146 N HA 0.003 4.788 4.740 0.076 0.000 0.192 146 N C -0.592 174.995 175.510 0.129 0.000 1.109 146 N CA -0.014 53.174 53.050 0.230 0.000 0.855 146 N CB 0.418 38.885 38.487 -0.035 0.000 0.974 146 N HN 0.013 nan 8.380 nan 0.000 0.482 147 W N 0.989 122.339 121.300 0.083 0.000 2.215 147 W HA 0.205 4.910 4.660 0.076 0.000 0.342 147 W C 0.583 177.148 176.519 0.077 0.000 1.237 147 W CA -0.589 56.737 57.345 -0.031 0.000 1.283 147 W CB 0.166 29.596 29.460 -0.050 0.000 1.131 147 W HN -0.073 nan 8.180 nan 0.000 0.606 148 D N 1.524 122.074 120.400 0.250 0.000 2.608 148 D HA 0.398 5.083 4.640 0.076 0.000 0.224 148 D C -0.926 175.550 176.300 0.294 0.000 1.123 148 D CA 0.166 54.307 54.000 0.235 0.000 1.030 148 D CB -0.580 40.329 40.800 0.181 0.000 1.093 148 D HN 0.372 nan 8.370 nan 0.000 0.497 149 A N 1.263 124.166 122.820 0.139 0.000 2.684 149 A HA 0.570 4.935 4.320 0.076 0.000 0.289 149 A C 0.912 178.125 177.584 -0.618 0.000 1.139 149 A CA -0.277 51.652 52.037 -0.180 0.000 0.793 149 A CB 0.513 19.569 19.000 0.093 0.000 1.334 149 A HN 0.484 nan 8.150 nan 0.000 0.408 150 G N 0.980 109.242 108.800 -0.896 0.000 2.203 150 G HA2 -0.229 3.776 3.960 0.076 0.000 0.263 150 G HA3 -0.229 3.776 3.960 0.076 0.000 0.263 150 G C 0.202 174.963 174.900 -0.233 0.000 1.012 150 G CA 0.473 45.164 45.100 -0.683 0.000 0.749 150 G HN 1.875 nan 8.290 nan 0.000 0.512 151 F N 0.850 120.663 119.950 -0.228 0.000 2.604 151 F HA 0.328 4.900 4.527 0.075 0.000 0.393 151 F C 1.570 177.249 175.800 -0.203 0.000 1.043 151 F CA 1.704 59.602 58.000 -0.171 0.000 1.227 151 F CB 0.279 39.198 39.000 -0.134 0.000 1.016 151 F HN 1.163 nan 8.300 nan 0.000 0.556 152 G N 3.873 111.953 108.800 -1.200 0.000 2.179 152 G HA2 -0.290 3.716 3.960 0.076 0.000 0.260 152 G HA3 -0.290 3.716 3.960 0.076 0.000 0.260 152 G C 0.572 175.270 174.900 -0.335 0.000 0.977 152 G CA 0.227 44.733 45.100 -0.989 0.000 0.641 152 G HN 0.696 nan 8.290 nan 0.000 0.533 153 K N 0.465 120.738 120.400 -0.211 0.000 2.140 153 K HA 0.626 4.992 4.320 0.076 0.000 0.237 153 K C 1.121 177.712 176.600 -0.015 0.000 1.045 153 K CA -0.087 56.162 56.287 -0.064 0.000 0.896 153 K CB 0.443 32.942 32.500 -0.002 0.000 1.122 153 K HN 0.599 nan 8.250 nan 0.000 0.503 154 A N -0.002 122.831 122.820 0.021 0.000 2.540 154 A HA 0.341 4.706 4.320 0.076 0.000 0.239 154 A C 0.963 178.589 177.584 0.069 0.000 1.061 154 A CA 1.028 53.094 52.037 0.048 0.000 0.758 154 A CB -0.698 18.327 19.000 0.041 0.000 0.991 154 A HN 0.867 nan 8.150 nan 0.000 0.502 155 G N -0.125 108.740 108.800 0.108 0.000 2.159 155 G HA2 0.395 4.400 3.960 0.076 0.000 0.170 155 G HA3 0.395 4.400 3.960 0.076 0.000 0.170 155 G C 0.075 175.036 174.900 0.101 0.000 1.007 155 G CA 0.309 45.492 45.100 0.137 0.000 0.672 155 G HN 2.411 nan 8.290 nan 0.000 0.507 156 A N -0.969 121.901 122.820 0.084 0.000 2.606 156 A HA 0.934 5.299 4.320 0.076 0.000 0.293 156 A C -0.252 177.363 177.584 0.052 0.000 1.082 156 A CA 0.458 52.542 52.037 0.079 0.000 0.685 156 A CB 1.364 20.437 19.000 0.120 0.000 1.284 156 A HN 1.672 nan 8.150 nan 0.000 0.408 157 S N -0.305 115.373 115.700 -0.037 0.000 2.509 157 S HA 0.510 5.025 4.470 0.076 0.000 0.297 157 S C 1.061 175.477 174.600 -0.307 0.000 1.118 157 S CA 0.255 58.402 58.200 -0.088 0.000 1.074 157 S CB 1.117 64.293 63.200 -0.039 0.000 1.038 157 S HN 1.741 nan 8.310 nan 0.000 0.498 158 S N 2.581 118.169 115.700 -0.187 0.000 2.575 158 S HA 0.154 4.669 4.470 0.076 0.000 0.215 158 S C 0.665 175.259 174.600 -0.009 0.000 0.966 158 S CA -0.126 57.987 58.200 -0.144 0.000 0.911 158 S CB -0.083 63.154 63.200 0.061 0.000 0.780 158 S HN 0.585 nan 8.310 nan 0.000 0.514 159 S N 2.583 118.232 115.700 -0.085 0.000 2.452 159 S HA 0.439 4.954 4.470 0.076 0.000 0.284 159 S C -1.843 172.417 174.600 -0.566 0.000 1.171 159 S CA -1.647 56.414 58.200 -0.232 0.000 1.064 159 S CB 1.038 64.150 63.200 -0.146 0.000 0.967 159 S HN 0.038 nan 8.310 nan 0.000 0.484 160 P HA -0.012 nan 4.420 nan 0.000 0.219 160 P C 0.893 177.834 177.300 -0.599 0.000 1.146 160 P CA 0.947 63.203 63.100 -1.407 0.000 0.808 160 P CB -0.059 31.170 31.700 -0.785 0.000 0.779 161 c N -1.606 116.791 118.600 -0.337 0.000 2.576 161 c HA 0.184 4.800 4.570 0.076 0.000 0.267 161 c C 1.559 175.573 174.090 -0.126 0.000 1.364 161 c CA -0.125 56.105 56.329 -0.166 0.000 1.723 161 c CB -1.624 40.817 42.510 -0.114 0.000 1.778 161 c HN 0.218 nan 8.230 nan 0.000 0.572 162 S N 0.901 116.519 115.700 -0.138 0.000 2.576 162 S HA 0.062 4.577 4.470 0.076 0.000 0.276 162 S C 1.199 175.750 174.600 -0.083 0.000 1.339 162 S CA -0.068 58.081 58.200 -0.085 0.000 1.039 162 S CB 0.515 63.683 63.200 -0.053 0.000 0.902 162 S HN 0.436 nan 8.310 nan 0.000 0.516 163 E N 1.789 121.920 120.200 -0.114 0.000 2.347 163 E HA -0.056 4.340 4.350 0.076 0.000 0.196 163 E C 1.251 177.772 176.600 -0.132 0.000 1.008 163 E CA 1.083 57.378 56.400 -0.175 0.000 0.852 163 E CB -0.132 29.448 29.700 -0.200 0.000 0.783 163 E HN 0.828 nan 8.360 nan 0.000 0.505 164 T N -2.154 112.360 114.554 -0.067 0.000 3.248 164 T HA 0.054 4.449 4.350 0.076 0.000 0.271 164 T C 0.199 174.907 174.700 0.012 0.000 1.005 164 T CA -0.673 61.406 62.100 -0.035 0.000 0.902 164 T CB -0.659 68.190 68.868 -0.032 0.000 1.102 164 T HN -0.062 nan 8.240 nan 0.000 0.548 165 Y N 4.460 124.681 120.300 -0.132 0.000 2.721 165 Y HA 0.136 4.730 4.550 0.074 0.000 0.329 165 Y C 1.369 177.215 175.900 -0.089 0.000 1.211 165 Y CA -0.750 57.243 58.100 -0.179 0.000 1.512 165 Y CB 0.455 38.825 38.460 -0.151 0.000 1.249 165 Y HN 0.499 nan 8.280 nan 0.000 0.549 166 H N 3.690 122.532 119.070 -0.380 0.000 2.551 166 H HA 0.397 4.998 4.556 0.075 0.000 0.266 166 H C 0.986 176.034 175.328 -0.466 0.000 0.977 166 H CA -0.328 55.500 56.048 -0.367 0.000 1.163 166 H CB -0.481 29.049 29.762 -0.386 0.000 1.381 166 H HN 0.905 nan 8.280 nan 0.000 0.581 167 G N 0.548 108.708 108.800 -1.067 0.000 2.712 167 G HA2 -0.270 3.735 3.960 0.076 0.000 0.683 167 G HA3 -0.270 3.735 3.960 0.076 0.000 0.683 167 G C 0.583 175.426 174.900 -0.095 0.000 1.320 167 G CA -0.229 44.449 45.100 -0.704 0.000 0.847 167 G HN 0.512 nan 8.290 nan 0.000 0.553 168 K N -0.786 119.572 120.400 -0.070 0.000 2.057 168 K HA 0.197 4.562 4.320 0.076 0.000 0.206 168 K C 1.037 177.744 176.600 0.178 0.000 1.050 168 K CA 1.966 58.313 56.287 0.100 0.000 0.935 168 K CB -0.063 32.485 32.500 0.080 0.000 0.715 168 K HN 1.168 nan 8.250 nan 0.000 0.439 169 Y N -2.267 117.994 120.300 -0.065 0.000 2.638 169 Y HA 0.633 5.228 4.550 0.076 0.000 0.335 169 Y C -0.937 174.386 175.900 -0.962 0.000 1.155 169 Y CA -2.134 55.687 58.100 -0.466 0.000 1.046 169 Y CB 0.728 39.001 38.460 -0.312 0.000 1.303 169 Y HN -0.028 nan 8.280 nan 0.000 0.460 170 A N 1.642 123.563 122.820 -1.498 0.000 2.587 170 A HA 0.152 4.517 4.320 0.076 0.000 0.235 170 A C 0.500 177.821 177.584 -0.438 0.000 1.044 170 A CA 0.871 52.246 52.037 -1.102 0.000 0.754 170 A CB -1.181 17.393 19.000 -0.710 0.000 0.968 170 A HN 1.090 nan 8.150 nan 0.000 0.509 171 N N 0.124 118.572 118.700 -0.420 0.000 2.741 171 N HA -0.267 4.518 4.740 0.076 0.000 0.251 171 N C 1.063 176.399 175.510 -0.291 0.000 1.112 171 N CA 0.812 53.643 53.050 -0.366 0.000 0.750 171 N CB -1.398 36.916 38.487 -0.288 0.000 1.119 171 N HN 1.003 nan 8.380 nan 0.000 0.561 172 S N -0.780 114.640 115.700 -0.467 0.000 2.423 172 S HA -0.105 4.410 4.470 0.076 0.000 0.231 172 S C 0.633 175.042 174.600 -0.319 0.000 1.014 172 S CA 0.689 58.505 58.200 -0.640 0.000 0.965 172 S CB 0.240 62.777 63.200 -1.106 0.000 0.785 172 S HN 0.208 nan 8.310 nan 0.000 0.495 173 E N 1.324 121.363 120.200 -0.268 0.000 2.259 173 E HA 0.229 4.624 4.350 0.076 0.000 0.281 173 E C 0.906 177.421 176.600 -0.143 0.000 1.027 173 E CA -0.189 56.113 56.400 -0.164 0.000 0.838 173 E CB 1.739 31.353 29.700 -0.143 0.000 1.066 173 E HN 0.088 nan 8.360 nan 0.000 0.401 174 V N 3.616 123.501 119.914 -0.050 0.000 2.490 174 V HA -0.276 3.889 4.120 0.076 0.000 0.250 174 V C 1.292 177.350 176.094 -0.060 0.000 1.061 174 V CA 1.994 64.270 62.300 -0.039 0.000 1.064 174 V CB -0.047 31.788 31.823 0.020 0.000 0.670 174 V HN 0.530 nan 8.190 nan 0.000 0.461 175 E N -0.363 119.815 120.200 -0.036 0.000 2.204 175 E HA -0.118 4.277 4.350 0.076 0.000 0.194 175 E C 1.963 178.502 176.600 -0.103 0.000 0.989 175 E CA 1.328 57.718 56.400 -0.016 0.000 0.824 175 E CB -0.222 29.507 29.700 0.048 0.000 0.756 175 E HN 0.547 nan 8.360 nan 0.000 0.477 176 V N 0.398 120.150 119.914 -0.270 0.000 2.426 176 V HA -0.099 4.066 4.120 0.076 0.000 0.242 176 V C 2.072 177.782 176.094 -0.639 0.000 1.036 176 V CA 1.038 62.956 62.300 -0.637 0.000 1.044 176 V CB -0.260 31.005 31.823 -0.930 0.000 0.688 176 V HN 0.084 nan 8.190 nan 0.000 0.462 177 K N 1.163 121.300 120.400 -0.438 0.000 2.160 177 K HA -0.139 4.226 4.320 0.076 0.000 0.206 177 K C 2.222 178.699 176.600 -0.205 0.000 1.047 177 K CA 1.891 57.985 56.287 -0.321 0.000 0.930 177 K CB -0.775 31.607 32.500 -0.198 0.000 0.720 177 K HN 0.441 nan 8.250 nan 0.000 0.450 178 S N 0.303 115.922 115.700 -0.135 0.000 2.382 178 S HA -0.094 4.421 4.470 0.076 0.000 0.228 178 S C 1.690 176.286 174.600 -0.006 0.000 1.027 178 S CA 1.209 59.388 58.200 -0.035 0.000 0.991 178 S CB -0.245 62.954 63.200 -0.002 0.000 0.823 178 S HN 0.176 nan 8.310 nan 0.000 0.469 179 I N 1.114 121.634 120.570 -0.085 0.000 2.233 179 I HA -0.044 4.171 4.170 0.076 0.000 0.243 179 I C 2.298 178.321 176.117 -0.156 0.000 1.093 179 I CA 0.368 61.611 61.300 -0.095 0.000 1.380 179 I CB -1.382 36.605 38.000 -0.023 0.000 1.067 179 I HN 0.065 nan 8.210 nan 0.000 0.413 180 V N 1.225 120.930 119.914 -0.347 0.000 2.231 180 V HA -0.347 3.818 4.120 0.076 0.000 0.250 180 V C 2.233 178.321 176.094 -0.011 0.000 1.058 180 V CA 2.327 64.424 62.300 -0.338 0.000 1.022 180 V CB -0.754 30.745 31.823 -0.540 0.000 0.640 180 V HN 0.366 nan 8.190 nan 0.000 0.445 181 D N -0.913 119.487 120.400 0.000 0.000 2.117 181 D HA -0.174 4.512 4.640 0.076 0.000 0.197 181 D C 1.862 178.239 176.300 0.128 0.000 0.987 181 D CA 1.319 55.361 54.000 0.070 0.000 0.829 181 D CB -0.365 40.471 40.800 0.061 0.000 0.961 181 D HN 0.469 nan 8.370 nan 0.000 0.460 182 F N 1.342 121.305 119.950 0.021 0.000 2.102 182 F HA -0.210 4.365 4.527 0.081 0.000 0.298 182 F C 2.217 178.088 175.800 0.118 0.000 1.105 182 F CA 1.081 59.123 58.000 0.070 0.000 1.239 182 F CB -0.303 38.737 39.000 0.067 0.000 0.991 182 F HN -0.214 nan 8.300 nan 0.000 0.474 183 V N 0.377 120.339 119.914 0.080 0.000 2.358 183 V HA -0.298 3.868 4.120 0.076 0.000 0.246 183 V C 2.404 178.599 176.094 0.169 0.000 1.047 183 V CA 2.232 64.563 62.300 0.052 0.000 1.035 183 V CB -0.651 31.148 31.823 -0.041 0.000 0.658 183 V HN 0.248 nan 8.190 nan 0.000 0.452 184 K N -0.263 120.244 120.400 0.177 0.000 2.026 184 K HA -0.189 4.176 4.320 0.076 0.000 0.208 184 K C 1.918 178.566 176.600 0.081 0.000 1.048 184 K CA 1.801 58.175 56.287 0.145 0.000 0.929 184 K CB -0.254 32.339 32.500 0.154 0.000 0.713 184 K HN 0.411 nan 8.250 nan 0.000 0.439 185 D N -0.818 119.604 120.400 0.037 0.000 2.178 185 D HA -0.145 4.541 4.640 0.076 0.000 0.202 185 D C 1.711 177.988 176.300 -0.038 0.000 0.974 185 D CA 1.105 55.099 54.000 -0.010 0.000 0.841 185 D CB -0.093 40.688 40.800 -0.032 0.000 0.953 185 D HN 0.359 nan 8.370 nan 0.000 0.478 186 H N -0.316 118.646 119.070 -0.180 0.000 2.363 186 H HA 0.016 4.617 4.556 0.075 0.000 0.301 186 H C 1.494 176.775 175.328 -0.079 0.000 1.074 186 H CA 1.760 57.693 56.048 -0.192 0.000 1.354 186 H CB -0.090 29.525 29.762 -0.246 0.000 1.397 186 H HN 0.144 nan 8.280 nan 0.000 0.516 187 G N 0.447 109.386 108.800 0.231 0.000 2.244 187 G HA2 -0.391 3.615 3.960 0.076 0.000 0.274 187 G HA3 -0.391 3.615 3.960 0.076 0.000 0.274 187 G C 0.577 175.602 174.900 0.207 0.000 1.002 187 G CA 0.948 46.151 45.100 0.171 0.000 0.740 187 G HN 0.591 nan 8.290 nan 0.000 0.516 188 N N -0.797 118.159 118.700 0.426 0.000 2.497 188 N HA 0.361 5.147 4.740 0.076 0.000 0.284 188 N C -0.335 175.200 175.510 0.042 0.000 1.459 188 N CA -0.641 52.539 53.050 0.216 0.000 0.899 188 N CB 0.044 38.599 38.487 0.113 0.000 1.316 188 N HN 0.151 nan 8.380 nan 0.000 0.500 189 F N 0.769 120.786 119.950 0.112 0.000 2.412 189 F HA 0.327 4.899 4.527 0.075 0.000 0.348 189 F C 1.690 177.588 175.800 0.164 0.000 1.102 189 F CA -0.087 57.974 58.000 0.101 0.000 1.196 189 F CB 1.353 40.427 39.000 0.123 0.000 1.144 189 F HN -0.094 nan 8.300 nan 0.000 0.541 190 K N 2.096 122.717 120.400 0.367 0.000 2.391 190 K HA 0.422 4.787 4.320 0.076 0.000 0.197 190 K C -0.123 176.747 176.600 0.450 0.000 1.087 190 K CA 0.227 56.715 56.287 0.334 0.000 1.012 190 K CB 0.889 33.560 32.500 0.286 0.000 0.925 190 K HN 0.494 nan 8.250 nan 0.000 0.547 191 A N 1.007 124.145 122.820 0.530 0.000 2.449 191 A HA 0.719 5.085 4.320 0.076 0.000 0.302 191 A C -1.814 176.167 177.584 0.660 0.000 1.048 191 A CA -0.549 51.835 52.037 0.579 0.000 0.708 191 A CB 1.210 20.517 19.000 0.510 0.000 1.274 191 A HN 0.118 nan 8.150 nan 0.000 0.410 192 F N 2.382 122.602 119.950 0.450 0.000 2.612 192 F HA 0.649 5.221 4.527 0.076 0.000 0.332 192 F C -1.792 174.287 175.800 0.465 0.000 1.167 192 F CA -0.711 57.566 58.000 0.460 0.000 0.970 192 F CB 1.442 40.612 39.000 0.283 0.000 1.234 192 F HN 0.374 nan 8.300 nan 0.000 0.453 193 L N 4.401 125.858 121.223 0.390 0.000 2.362 193 L HA 0.611 4.996 4.340 0.076 0.000 0.275 193 L C -0.600 176.404 176.870 0.223 0.000 0.998 193 L CA -0.584 54.498 54.840 0.402 0.000 0.820 193 L CB 2.130 44.419 42.059 0.383 0.000 1.270 193 L HN 0.503 nan 8.230 nan 0.000 0.415 194 S N 4.323 120.186 115.700 0.271 0.000 2.519 194 S HA 0.711 5.226 4.470 0.076 0.000 0.309 194 S C -0.508 174.054 174.600 -0.064 0.000 1.100 194 S CA -0.588 57.676 58.200 0.108 0.000 1.059 194 S CB 1.548 64.838 63.200 0.149 0.000 1.008 194 S HN 0.280 nan 8.310 nan 0.000 0.478 195 I N 3.579 124.091 120.570 -0.097 0.000 2.354 195 I HA 0.481 4.696 4.170 0.076 0.000 0.292 195 I C 0.027 176.087 176.117 -0.095 0.000 0.989 195 I CA -0.277 60.990 61.300 -0.055 0.000 1.188 195 I CB 0.872 38.883 38.000 0.018 0.000 1.342 195 I HN 0.750 nan 8.210 nan 0.000 0.457 196 H N 2.593 121.834 119.070 0.285 0.000 2.949 196 H HA 0.733 5.333 4.556 0.074 0.000 0.310 196 H C -0.319 175.197 175.328 0.314 0.000 1.405 196 H CA -0.761 55.462 56.048 0.292 0.000 1.253 196 H CB 2.175 32.125 29.762 0.313 0.000 1.932 196 H HN 0.657 nan 8.280 nan 0.000 0.602 197 S N -0.408 115.601 115.700 0.515 0.000 2.625 197 S HA 0.489 5.004 4.470 0.076 0.000 0.271 197 S C -1.606 173.265 174.600 0.452 0.000 1.161 197 S CA -0.987 57.480 58.200 0.444 0.000 0.820 197 S CB 1.245 64.706 63.200 0.435 0.000 1.137 197 S HN 0.684 nan 8.310 nan 0.000 0.470 198 Y N -1.358 119.055 120.300 0.188 0.000 2.675 198 Y HA 0.926 5.521 4.550 0.075 0.000 0.328 198 Y C 0.836 176.743 175.900 0.012 0.000 1.092 198 Y CA -0.674 57.456 58.100 0.049 0.000 1.190 198 Y CB 1.207 39.604 38.460 -0.104 0.000 1.350 198 Y HN 0.800 nan 8.280 nan 0.000 0.525 199 S N -1.782 113.987 115.700 0.116 0.000 3.857 199 S HA -0.151 4.364 4.470 0.076 0.000 0.140 199 S C -0.476 174.055 174.600 -0.115 0.000 0.889 199 S CA 0.077 58.269 58.200 -0.013 0.000 0.957 199 S CB -1.049 62.088 63.200 -0.105 0.000 0.735 199 S HN 0.817 nan 8.310 nan 0.000 0.714 200 Q N 0.484 120.128 119.800 -0.260 0.000 2.457 200 Q HA -0.168 4.217 4.340 0.076 0.000 0.333 200 Q C -0.907 174.659 176.000 -0.724 0.000 1.448 200 Q CA 0.928 56.177 55.803 -0.923 0.000 0.891 200 Q CB -1.540 26.725 28.738 -0.789 0.000 1.142 200 Q HN 0.638 nan 8.270 nan 0.000 0.375 201 L N 0.621 121.704 121.223 -0.233 0.000 2.370 201 L HA 0.744 5.129 4.340 0.076 0.000 0.266 201 L C -0.335 176.715 176.870 0.301 0.000 1.002 201 L CA -0.915 53.991 54.840 0.110 0.000 0.818 201 L CB 1.878 43.978 42.059 0.070 0.000 1.325 201 L HN 0.241 nan 8.230 nan 0.000 0.418 202 L N 3.394 124.759 121.223 0.236 0.000 2.372 202 L HA 0.550 4.935 4.340 0.076 0.000 0.274 202 L C -1.539 175.406 176.870 0.125 0.000 0.988 202 L CA -0.605 54.227 54.840 -0.014 0.000 0.833 202 L CB 1.543 43.459 42.059 -0.238 0.000 1.236 202 L HN 0.395 nan 8.230 nan 0.000 0.410 203 L N 4.749 126.050 121.223 0.130 0.000 2.341 203 L HA 0.616 5.002 4.340 0.076 0.000 0.267 203 L C -0.501 176.486 176.870 0.196 0.000 1.009 203 L CA -0.580 54.312 54.840 0.087 0.000 0.819 203 L CB 1.782 43.870 42.059 0.047 0.000 1.323 203 L HN 0.449 nan 8.230 nan 0.000 0.425 204 Y N -0.458 119.878 120.300 0.060 0.000 2.662 204 Y HA 0.891 5.486 4.550 0.075 0.000 0.335 204 Y C -2.766 173.010 175.900 -0.206 0.000 1.066 204 Y CA -3.318 54.698 58.100 -0.140 0.000 1.116 204 Y CB 0.202 38.506 38.460 -0.260 0.000 1.308 204 Y HN 0.373 nan 8.280 nan 0.000 0.502 205 P HA 0.193 nan 4.420 nan 0.000 0.274 205 P C -1.411 175.638 177.300 -0.418 0.000 1.237 205 P CA 0.158 63.034 63.100 -0.373 0.000 0.793 205 P CB 0.570 31.832 31.700 -0.731 0.000 0.977 206 Y N -0.967 119.209 120.300 -0.206 0.000 2.631 206 Y HA 0.578 5.173 4.550 0.075 0.000 0.328 206 Y C 1.750 177.559 175.900 -0.152 0.000 1.118 206 Y CA -0.111 57.874 58.100 -0.191 0.000 1.206 206 Y CB 0.904 39.148 38.460 -0.360 0.000 1.337 206 Y HN 0.432 nan 8.280 nan 0.000 0.515 207 G N -1.181 107.709 108.800 0.150 0.000 2.848 207 G HA2 -0.086 3.920 3.960 0.076 0.000 0.213 207 G HA3 -0.086 3.920 3.960 0.076 0.000 0.213 207 G C 0.766 175.702 174.900 0.060 0.000 1.101 207 G CA 0.205 45.350 45.100 0.076 0.000 0.778 207 G HN 0.703 nan 8.290 nan 0.000 0.536 208 Y N 0.134 120.449 120.300 0.025 0.000 2.510 208 Y HA 0.476 5.071 4.550 0.076 0.000 0.273 208 Y C 0.623 176.467 175.900 -0.092 0.000 1.119 208 Y CA 0.206 58.280 58.100 -0.043 0.000 1.286 208 Y CB -0.017 38.416 38.460 -0.046 0.000 1.061 208 Y HN -0.008 nan 8.280 nan 0.000 0.542 209 T N 0.055 114.254 114.554 -0.590 0.000 2.909 209 T HA 0.281 4.676 4.350 0.076 0.000 0.299 209 T C 0.775 175.313 174.700 -0.269 0.000 1.073 209 T CA -0.015 61.808 62.100 -0.460 0.000 0.999 209 T CB 1.503 69.903 68.868 -0.780 0.000 1.098 209 T HN 0.287 nan 8.240 nan 0.000 0.477 210 T N 0.903 115.356 114.554 -0.169 0.000 3.118 210 T HA 0.083 4.478 4.350 0.076 0.000 0.260 210 T C 0.903 175.561 174.700 -0.070 0.000 1.139 210 T CA 0.251 62.286 62.100 -0.108 0.000 1.085 210 T CB -0.209 68.606 68.868 -0.088 0.000 0.934 210 T HN 0.685 nan 8.240 nan 0.000 0.518 211 Q N 1.650 121.400 119.800 -0.083 0.000 2.315 211 Q HA 0.138 4.523 4.340 0.076 0.000 0.289 211 Q C -0.666 175.371 176.000 0.062 0.000 1.044 211 Q CA -0.039 55.755 55.803 -0.016 0.000 0.920 211 Q CB 0.378 29.100 28.738 -0.027 0.000 1.214 211 Q HN 0.259 nan 8.270 nan 0.000 0.392 212 S N 3.777 119.501 115.700 0.041 0.000 2.565 212 S HA 0.267 4.782 4.470 0.076 0.000 0.276 212 S C 0.322 174.926 174.600 0.007 0.000 1.326 212 S CA -0.710 57.502 58.200 0.021 0.000 1.045 212 S CB 0.223 63.431 63.200 0.012 0.000 0.918 212 S HN 0.562 nan 8.310 nan 0.000 0.505 213 I N 1.862 122.349 120.570 -0.138 0.000 2.882 213 I HA 0.298 4.513 4.170 0.076 0.000 0.286 213 I C -1.727 174.359 176.117 -0.050 0.000 1.139 213 I CA -1.870 59.313 61.300 -0.195 0.000 1.379 213 I CB 0.106 37.713 38.000 -0.655 0.000 1.410 213 I HN 0.374 nan 8.210 nan 0.000 0.594 214 P HA -0.058 nan 4.420 nan 0.000 0.226 214 P C 0.369 177.673 177.300 0.008 0.000 1.153 214 P CA 1.075 64.195 63.100 0.034 0.000 0.777 214 P CB -0.003 31.730 31.700 0.055 0.000 0.794 215 D N -0.480 119.919 120.400 -0.002 0.000 2.395 215 D HA 0.002 4.687 4.640 0.076 0.000 0.226 215 D C 1.635 177.858 176.300 -0.127 0.000 1.146 215 D CA -0.069 53.907 54.000 -0.041 0.000 0.830 215 D CB 0.170 40.961 40.800 -0.015 0.000 0.958 215 D HN 0.178 nan 8.370 nan 0.000 0.501 216 K N 0.883 121.207 120.400 -0.126 0.000 2.044 216 K HA -0.139 4.227 4.320 0.076 0.000 0.210 216 K C 1.475 177.985 176.600 -0.150 0.000 1.049 216 K CA 1.170 57.359 56.287 -0.163 0.000 0.927 216 K CB 0.072 32.540 32.500 -0.054 0.000 0.713 216 K HN -0.001 nan 8.250 nan 0.000 0.443 217 T N 0.866 115.380 114.554 -0.067 0.000 2.746 217 T HA -0.163 4.232 4.350 0.076 0.000 0.267 217 T C 1.733 176.402 174.700 -0.052 0.000 1.039 217 T CA 1.652 63.728 62.100 -0.039 0.000 1.142 217 T CB -0.121 68.744 68.868 -0.005 0.000 0.866 217 T HN 0.468 nan 8.240 nan 0.000 0.444 218 E N 0.280 120.454 120.200 -0.042 0.000 2.072 218 E HA -0.104 4.292 4.350 0.076 0.000 0.191 218 E C 1.977 178.540 176.600 -0.061 0.000 0.985 218 E CA 0.691 57.089 56.400 -0.004 0.000 0.801 218 E CB -0.078 29.673 29.700 0.085 0.000 0.750 218 E HN 0.224 nan 8.360 nan 0.000 0.452 219 L N 1.978 123.107 121.223 -0.157 0.000 2.093 219 L HA -0.151 4.235 4.340 0.076 0.000 0.208 219 L C 2.237 178.938 176.870 -0.282 0.000 1.085 219 L CA 1.483 56.203 54.840 -0.200 0.000 0.755 219 L CB -0.957 40.790 42.059 -0.519 0.000 0.904 219 L HN 0.287 nan 8.230 nan 0.000 0.435 220 N N -0.703 117.769 118.700 -0.381 0.000 2.142 220 N HA -0.237 4.548 4.740 0.076 0.000 0.186 220 N C 1.891 177.369 175.510 -0.052 0.000 1.023 220 N CA 1.046 54.019 53.050 -0.128 0.000 0.852 220 N CB 0.210 38.701 38.487 0.007 0.000 0.998 220 N HN 0.286 nan 8.380 nan 0.000 0.424 221 Q N 0.913 120.668 119.800 -0.075 0.000 2.119 221 Q HA -0.008 4.377 4.340 0.076 0.000 0.201 221 Q C 1.997 177.885 176.000 -0.186 0.000 0.972 221 Q CA 1.083 56.832 55.803 -0.090 0.000 0.847 221 Q CB -0.334 28.374 28.738 -0.050 0.000 0.903 221 Q HN 0.185 nan 8.270 nan 0.000 0.433 222 V N 0.574 120.351 119.914 -0.229 0.000 2.407 222 V HA -0.243 3.922 4.120 0.076 0.000 0.248 222 V C 2.238 178.102 176.094 -0.384 0.000 1.055 222 V CA 1.651 63.744 62.300 -0.345 0.000 1.049 222 V CB -1.204 30.381 31.823 -0.397 0.000 0.662 222 V HN 0.480 nan 8.190 nan 0.000 0.455 223 A N -0.003 122.617 122.820 -0.332 0.000 1.877 223 A HA -0.276 4.089 4.320 0.076 0.000 0.216 223 A C 2.348 179.515 177.584 -0.695 0.000 1.186 223 A CA 2.215 53.996 52.037 -0.427 0.000 0.620 223 A CB -0.528 18.427 19.000 -0.075 0.000 0.822 223 A HN 0.526 nan 8.150 nan 0.000 0.443 224 K N -0.266 119.645 120.400 -0.816 0.000 2.063 224 K HA -0.148 4.218 4.320 0.076 0.000 0.208 224 K C 2.119 178.468 176.600 -0.418 0.000 1.048 224 K CA 1.815 57.599 56.287 -0.837 0.000 0.928 224 K CB -0.233 32.020 32.500 -0.412 0.000 0.713 224 K HN 0.402 nan 8.250 nan 0.000 0.442 225 S N 0.132 115.645 115.700 -0.312 0.000 2.406 225 S HA -0.038 4.477 4.470 0.076 0.000 0.228 225 S C 1.870 176.339 174.600 -0.219 0.000 1.020 225 S CA 0.910 58.982 58.200 -0.213 0.000 0.965 225 S CB -0.053 63.045 63.200 -0.170 0.000 0.798 225 S HN 0.526 nan 8.310 nan 0.000 0.488 226 A N 0.805 123.455 122.820 -0.283 0.000 1.929 226 A HA 0.019 4.384 4.320 0.076 0.000 0.216 226 A C 2.252 179.708 177.584 -0.212 0.000 1.176 226 A CA 1.048 52.940 52.037 -0.243 0.000 0.628 226 A CB -0.707 18.119 19.000 -0.291 0.000 0.816 226 A HN 0.335 nan 8.150 nan 0.000 0.444 227 V N -0.183 119.577 119.914 -0.256 0.000 2.427 227 V HA -0.221 3.945 4.120 0.076 0.000 0.248 227 V C 3.009 179.040 176.094 -0.105 0.000 1.051 227 V CA 1.784 63.976 62.300 -0.181 0.000 1.048 227 V CB -0.893 30.849 31.823 -0.135 0.000 0.666 227 V HN 0.608 nan 8.190 nan 0.000 0.456 228 A N -0.195 122.557 122.820 -0.114 0.000 1.933 228 A HA -0.093 4.272 4.320 0.076 0.000 0.218 228 A C 2.407 179.951 177.584 -0.068 0.000 1.175 228 A CA 1.958 53.957 52.037 -0.064 0.000 0.628 228 A CB -0.662 18.303 19.000 -0.059 0.000 0.814 228 A HN 0.560 nan 8.150 nan 0.000 0.444 229 A N -0.329 122.432 122.820 -0.099 0.000 1.873 229 A HA -0.040 4.326 4.320 0.076 0.000 0.215 229 A C 2.206 179.736 177.584 -0.091 0.000 1.186 229 A CA 1.474 53.450 52.037 -0.101 0.000 0.616 229 A CB -0.670 18.252 19.000 -0.130 0.000 0.823 229 A HN 0.615 nan 8.150 nan 0.000 0.442 230 L N -0.437 120.726 121.223 -0.100 0.000 2.012 230 L HA -0.206 4.180 4.340 0.076 0.000 0.210 230 L C 2.482 179.336 176.870 -0.027 0.000 1.073 230 L CA 2.397 57.187 54.840 -0.083 0.000 0.748 230 L CB -0.252 41.697 42.059 -0.183 0.000 0.891 230 L HN 0.444 nan 8.230 nan 0.000 0.431 231 K N -0.541 119.854 120.400 -0.008 0.000 2.280 231 K HA -0.162 4.204 4.320 0.076 0.000 0.202 231 K C 2.141 178.748 176.600 0.012 0.000 1.047 231 K CA 1.194 57.509 56.287 0.047 0.000 0.942 231 K CB -0.067 32.465 32.500 0.053 0.000 0.739 231 K HN 0.579 nan 8.250 nan 0.000 0.457 232 S N 0.330 116.012 115.700 -0.030 0.000 2.442 232 S HA -0.144 4.371 4.470 0.076 0.000 0.236 232 S C 1.845 176.383 174.600 -0.103 0.000 1.007 232 S CA 0.759 58.927 58.200 -0.054 0.000 0.965 232 S CB -0.246 62.917 63.200 -0.061 0.000 0.773 232 S HN 0.328 nan 8.310 nan 0.000 0.504 233 L N -1.346 119.780 121.223 -0.162 0.000 2.084 233 L HA 0.161 4.546 4.340 0.076 0.000 0.202 233 L C 1.427 177.982 176.870 -0.525 0.000 1.074 233 L CA 1.287 55.886 54.840 -0.401 0.000 0.757 233 L CB -0.071 41.633 42.059 -0.591 0.000 0.918 233 L HN 0.372 nan 8.230 nan 0.000 0.444 234 Y N -1.437 118.884 120.300 0.035 0.000 2.563 234 Y HA 0.341 4.936 4.550 0.075 0.000 0.250 234 Y C 1.352 177.282 175.900 0.049 0.000 1.126 234 Y CA 0.204 58.327 58.100 0.039 0.000 1.231 234 Y CB 0.602 39.086 38.460 0.040 0.000 1.288 234 Y HN 0.208 nan 8.280 nan 0.000 0.537 235 G N 0.603 109.489 108.800 0.143 0.000 2.148 235 G HA2 -0.289 3.716 3.960 0.076 0.000 0.254 235 G HA3 -0.289 3.716 3.960 0.076 0.000 0.254 235 G C 0.166 175.158 174.900 0.153 0.000 0.981 235 G CA 0.378 45.552 45.100 0.123 0.000 0.670 235 G HN 0.231 nan 8.290 nan 0.000 0.528 236 T N 1.946 116.621 114.554 0.203 0.000 2.817 236 T HA 0.439 4.835 4.350 0.076 0.000 0.295 236 T C 0.669 175.538 174.700 0.283 0.000 0.958 236 T CA 0.863 63.108 62.100 0.241 0.000 1.157 236 T CB 0.966 70.024 68.868 0.316 0.000 0.898 236 T HN 0.417 nan 8.240 nan 0.000 0.536 237 S N 3.280 119.121 115.700 0.235 0.000 2.457 237 S HA 0.480 4.996 4.470 0.076 0.000 0.289 237 S C -0.805 173.973 174.600 0.296 0.000 1.163 237 S CA -0.756 57.591 58.200 0.245 0.000 1.078 237 S CB 0.359 63.644 63.200 0.142 0.000 0.987 237 S HN 0.523 nan 8.310 nan 0.000 0.482 238 Y N 1.401 121.770 120.300 0.117 0.000 2.487 238 Y HA 0.579 5.174 4.550 0.075 0.000 0.337 238 Y C 0.422 176.413 175.900 0.152 0.000 1.076 238 Y CA -1.009 57.168 58.100 0.129 0.000 1.115 238 Y CB 1.286 39.826 38.460 0.134 0.000 1.235 238 Y HN 0.461 nan 8.280 nan 0.000 0.468 239 K N 1.182 121.727 120.400 0.243 0.000 2.211 239 K HA 0.590 4.955 4.320 0.076 0.000 0.237 239 K C -1.660 175.109 176.600 0.282 0.000 1.002 239 K CA -0.583 55.808 56.287 0.173 0.000 0.885 239 K CB 1.335 33.852 32.500 0.028 0.000 1.136 239 K HN 0.528 nan 8.250 nan 0.000 0.448 240 Y N -2.639 117.704 120.300 0.073 0.000 2.609 240 Y HA 0.824 5.420 4.550 0.075 0.000 0.336 240 Y C -0.180 175.739 175.900 0.032 0.000 1.129 240 Y CA -1.165 56.977 58.100 0.070 0.000 1.040 240 Y CB 1.460 39.988 38.460 0.113 0.000 1.310 240 Y HN 0.667 nan 8.280 nan 0.000 0.460 241 G N 0.288 109.115 108.800 0.045 0.000 2.343 241 G HA2 0.445 4.451 3.960 0.076 0.000 0.289 241 G HA3 0.445 4.451 3.960 0.076 0.000 0.289 241 G C -1.369 172.989 174.900 -0.904 0.000 1.295 241 G CA -0.563 44.355 45.100 -0.302 0.000 0.869 241 G HN 1.332 nan 8.290 nan 0.000 0.522 242 S N -0.799 114.329 115.700 -0.954 0.000 2.585 242 S HA 0.451 4.966 4.470 0.076 0.000 0.273 242 S C 1.641 176.017 174.600 -0.374 0.000 1.339 242 S CA 0.046 57.759 58.200 -0.811 0.000 1.028 242 S CB 0.988 63.934 63.200 -0.423 0.000 0.906 242 S HN 0.672 nan 8.310 nan 0.000 0.528 243 I N 1.657 122.082 120.570 -0.241 0.000 2.127 243 I HA -0.178 4.037 4.170 0.076 0.000 0.241 243 I C 2.403 178.476 176.117 -0.072 0.000 1.075 243 I CA 1.590 62.834 61.300 -0.095 0.000 1.334 243 I CB -0.379 37.617 38.000 -0.008 0.000 1.040 243 I HN 0.736 nan 8.210 nan 0.000 0.405 244 I N 0.565 121.082 120.570 -0.089 0.000 2.286 244 I HA -0.309 3.907 4.170 0.076 0.000 0.248 244 I C 2.636 178.692 176.117 -0.102 0.000 1.115 244 I CA 1.998 63.236 61.300 -0.102 0.000 1.392 244 I CB -0.086 37.839 38.000 -0.126 0.000 1.065 244 I HN 0.425 nan 8.210 nan 0.000 0.418 245 T N -3.666 110.823 114.554 -0.109 0.000 3.014 245 T HA -0.123 4.272 4.350 0.076 0.000 0.263 245 T C 1.854 176.511 174.700 -0.072 0.000 1.078 245 T CA 1.290 63.337 62.100 -0.089 0.000 1.135 245 T CB -0.593 68.217 68.868 -0.096 0.000 0.895 245 T HN 0.454 nan 8.240 nan 0.000 0.480 246 T N -0.139 114.365 114.554 -0.083 0.000 2.894 246 T HA 0.262 4.658 4.350 0.076 0.000 0.258 246 T C 1.595 176.283 174.700 -0.018 0.000 1.043 246 T CA 0.332 62.394 62.100 -0.064 0.000 1.141 246 T CB -0.300 68.514 68.868 -0.090 0.000 0.873 246 T HN 0.461 nan 8.240 nan 0.000 0.449 247 I N -2.098 118.478 120.570 0.010 0.000 5.146 247 I HA 0.465 4.680 4.170 0.076 0.000 0.233 247 I C 0.153 176.371 176.117 0.169 0.000 0.965 247 I CA -0.754 60.584 61.300 0.063 0.000 1.750 247 I CB 0.494 38.532 38.000 0.065 0.000 1.492 247 I HN 0.219 nan 8.210 nan 0.000 0.465 248 Y N -0.190 120.096 120.300 -0.024 0.000 2.818 248 Y HA 0.232 4.827 4.550 0.075 0.000 0.341 248 Y C -0.919 174.979 175.900 -0.005 0.000 1.283 248 Y CA -0.969 57.120 58.100 -0.017 0.000 1.075 248 Y CB 0.907 39.358 38.460 -0.016 0.000 1.370 248 Y HN 0.125 nan 8.280 nan 0.000 0.448 249 Q N 1.989 121.438 119.800 -0.585 0.000 2.330 249 Q HA 0.542 4.927 4.340 0.076 0.000 0.279 249 Q C -1.387 174.655 176.000 0.070 0.000 1.024 249 Q CA 0.585 56.218 55.803 -0.284 0.000 0.900 249 Q CB 0.480 28.956 28.738 -0.438 0.000 1.221 249 Q HN 0.699 nan 8.270 nan 0.000 0.396 250 A N 2.839 125.707 122.820 0.080 0.000 2.465 250 A HA 0.521 4.886 4.320 0.076 0.000 0.292 250 A C -0.999 176.670 177.584 0.141 0.000 1.041 250 A CA -0.529 51.584 52.037 0.127 0.000 0.718 250 A CB 1.533 20.611 19.000 0.131 0.000 1.266 250 A HN 0.765 nan 8.150 nan 0.000 0.403 251 S N 0.758 116.531 115.700 0.120 0.000 2.664 251 S HA 0.777 5.292 4.470 0.076 0.000 0.304 251 S C 0.888 175.547 174.600 0.099 0.000 1.099 251 S CA 0.079 58.348 58.200 0.114 0.000 1.003 251 S CB 1.443 64.656 63.200 0.022 0.000 1.092 251 S HN 2.662 nan 8.310 nan 0.000 0.525 252 G N -0.059 108.802 108.800 0.102 0.000 2.160 252 G HA2 -0.065 3.940 3.960 0.076 0.000 0.251 252 G HA3 -0.065 3.940 3.960 0.076 0.000 0.251 252 G C 0.470 175.554 174.900 0.308 0.000 1.008 252 G CA -0.095 45.145 45.100 0.232 0.000 0.724 252 G HN 1.360 nan 8.290 nan 0.000 0.514 253 G N -0.633 108.289 108.800 0.203 0.000 2.444 253 G HA2 0.520 4.525 3.960 0.076 0.000 0.268 253 G HA3 0.520 4.525 3.960 0.076 0.000 0.268 253 G C 1.085 175.902 174.900 -0.138 0.000 1.203 253 G CA 0.954 46.106 45.100 0.086 0.000 0.835 253 G HN 0.564 nan 8.290 nan 0.000 0.543 254 S N 0.815 116.182 115.700 -0.554 0.000 2.369 254 S HA -0.254 4.262 4.470 0.076 0.000 0.225 254 S C 2.425 176.780 174.600 -0.409 0.000 1.043 254 S CA 1.953 59.535 58.200 -1.031 0.000 1.074 254 S CB -0.467 62.501 63.200 -0.388 0.000 0.962 254 S HN 0.691 nan 8.310 nan 0.000 0.433 255 I N -0.798 119.730 120.570 -0.069 0.000 2.676 255 I HA -0.061 4.154 4.170 0.076 0.000 0.259 255 I C 1.373 177.529 176.117 0.066 0.000 1.194 255 I CA 1.533 62.848 61.300 0.024 0.000 1.473 255 I CB -0.412 37.674 38.000 0.143 0.000 1.096 255 I HN 0.053 nan 8.210 nan 0.000 0.443 256 D N 0.875 121.377 120.400 0.171 0.000 2.149 256 D HA -0.167 4.518 4.640 0.076 0.000 0.201 256 D C 1.595 178.092 176.300 0.327 0.000 0.972 256 D CA 1.310 55.541 54.000 0.385 0.000 0.835 256 D CB -0.333 40.803 40.800 0.560 0.000 0.966 256 D HN 0.679 nan 8.370 nan 0.000 0.476 257 W N 2.008 123.326 121.300 0.031 0.000 2.354 257 W HA -0.239 4.468 4.660 0.078 0.000 0.315 257 W C 2.587 179.043 176.519 -0.105 0.000 1.206 257 W CA 2.774 60.120 57.345 0.002 0.000 1.290 257 W CB -0.421 29.090 29.460 0.084 0.000 1.152 257 W HN 0.003 nan 8.180 nan 0.000 0.489 258 S N -0.842 114.661 115.700 -0.327 0.000 2.368 258 S HA -0.345 4.170 4.470 0.076 0.000 0.225 258 S C 1.880 176.225 174.600 -0.424 0.000 1.030 258 S CA 1.403 59.195 58.200 -0.679 0.000 0.999 258 S CB -1.564 61.042 63.200 -0.990 0.000 0.844 258 S HN 0.512 nan 8.310 nan 0.000 0.459 259 Y N 3.117 123.239 120.300 -0.297 0.000 2.200 259 Y HA 0.003 4.598 4.550 0.075 0.000 0.290 259 Y C 2.003 177.787 175.900 -0.193 0.000 1.137 259 Y CA 1.741 59.710 58.100 -0.218 0.000 1.163 259 Y CB -0.593 37.748 38.460 -0.197 0.000 0.988 259 Y HN 0.219 nan 8.280 nan 0.000 0.518 260 N N 0.009 118.663 118.700 -0.076 0.000 2.520 260 N HA -0.113 4.672 4.740 0.076 0.000 0.185 260 N C 1.125 176.434 175.510 -0.335 0.000 1.068 260 N CA 0.777 53.759 53.050 -0.114 0.000 0.911 260 N CB -0.162 38.336 38.487 0.019 0.000 0.961 260 N HN 0.492 nan 8.380 nan 0.000 0.446 261 Q N -0.799 118.675 119.800 -0.542 0.000 2.403 261 Q HA 0.199 4.584 4.340 0.076 0.000 0.203 261 Q C 1.022 176.797 176.000 -0.375 0.000 0.932 261 Q CA 0.396 55.870 55.803 -0.550 0.000 0.945 261 Q CB 0.281 28.529 28.738 -0.817 0.000 1.045 261 Q HN 0.396 nan 8.270 nan 0.000 0.511 262 G N 0.982 109.540 108.800 -0.404 0.000 2.179 262 G HA2 -0.222 3.784 3.960 0.076 0.000 0.220 262 G HA3 -0.222 3.784 3.960 0.076 0.000 0.220 262 G C 0.145 174.861 174.900 -0.307 0.000 0.990 262 G CA -0.312 44.581 45.100 -0.345 0.000 0.646 262 G HN 0.327 nan 8.290 nan 0.000 0.517 263 I N 1.769 122.159 120.570 -0.299 0.000 2.278 263 I HA 0.177 4.392 4.170 0.076 0.000 0.296 263 I C 1.656 177.680 176.117 -0.154 0.000 1.121 263 I CA -0.282 60.947 61.300 -0.119 0.000 1.267 263 I CB 1.172 39.171 38.000 -0.003 0.000 1.447 263 I HN 0.123 nan 8.210 nan 0.000 0.509 264 K N 5.212 125.482 120.400 -0.217 0.000 2.032 264 K HA -0.166 4.200 4.320 0.076 0.000 0.209 264 K C 0.136 176.591 176.600 -0.242 0.000 1.048 264 K CA 1.606 57.695 56.287 -0.331 0.000 0.927 264 K CB 0.060 32.197 32.500 -0.604 0.000 0.712 264 K HN 0.418 nan 8.250 nan 0.000 0.441 265 Y N 1.323 121.717 120.300 0.158 0.000 2.636 265 Y HA 0.152 4.747 4.550 0.075 0.000 0.334 265 Y C -0.413 175.585 175.900 0.164 0.000 1.286 265 Y CA -0.256 57.965 58.100 0.203 0.000 1.688 265 Y CB 0.432 39.135 38.460 0.406 0.000 1.662 265 Y HN -0.151 nan 8.280 nan 0.000 0.465 266 S N 3.455 119.106 115.700 -0.082 0.000 2.498 266 S HA 0.638 5.153 4.470 0.076 0.000 0.324 266 S C -0.874 173.563 174.600 -0.273 0.000 1.071 266 S CA -0.524 57.700 58.200 0.039 0.000 1.113 266 S CB 0.154 63.394 63.200 0.066 0.000 0.976 266 S HN 0.300 nan 8.310 nan 0.000 0.462 267 F N 0.734 120.881 119.950 0.329 0.000 2.588 267 F HA 0.516 5.088 4.527 0.075 0.000 0.314 267 F C 0.512 176.468 175.800 0.260 0.000 1.069 267 F CA -0.721 57.427 58.000 0.246 0.000 0.931 267 F CB 2.130 41.244 39.000 0.190 0.000 1.260 267 F HN 0.198 nan 8.300 nan 0.000 0.465 268 T N 2.306 117.083 114.554 0.372 0.000 2.829 268 T HA 0.559 4.955 4.350 0.076 0.000 0.280 268 T C -1.187 173.668 174.700 0.258 0.000 0.999 268 T CA -0.425 61.852 62.100 0.295 0.000 0.983 268 T CB 0.676 69.703 68.868 0.264 0.000 0.968 268 T HN 0.173 nan 8.240 nan 0.000 0.446 269 F N 2.236 122.281 119.950 0.159 0.000 2.443 269 F HA 0.397 4.970 4.527 0.076 0.000 0.335 269 F C 0.766 176.702 175.800 0.226 0.000 1.104 269 F CA -0.947 57.193 58.000 0.234 0.000 1.013 269 F CB 1.466 40.601 39.000 0.224 0.000 1.136 269 F HN 0.363 nan 8.300 nan 0.000 0.470 270 E N 4.566 125.034 120.200 0.446 0.000 2.101 270 E HA 0.255 4.650 4.350 0.076 0.000 0.260 270 E C -0.564 176.232 176.600 0.327 0.000 0.897 270 E CA -0.653 55.956 56.400 0.347 0.000 0.744 270 E CB 1.821 31.655 29.700 0.223 0.000 1.140 270 E HN 0.334 nan 8.360 nan 0.000 0.419 271 L N 1.670 123.113 121.223 0.368 0.000 2.425 271 L HA 0.147 4.532 4.340 0.076 0.000 0.225 271 L C 1.362 178.369 176.870 0.227 0.000 1.222 271 L CA 0.163 55.215 54.840 0.353 0.000 0.832 271 L CB 0.036 42.279 42.059 0.307 0.000 1.238 271 L HN 0.348 nan 8.230 nan 0.000 0.533 272 R N 0.190 120.815 120.500 0.208 0.000 2.811 272 R HA 0.045 4.430 4.340 0.076 0.000 0.265 272 R C -0.513 175.872 176.300 0.142 0.000 1.026 272 R CA -0.060 56.122 56.100 0.136 0.000 1.142 272 R CB 0.041 30.414 30.300 0.122 0.000 1.027 272 R HN 0.711 nan 8.270 nan 0.000 0.465 273 D N -0.992 119.433 120.400 0.041 0.000 2.494 273 D HA 0.049 4.734 4.640 0.076 0.000 0.256 273 D C 0.659 176.979 176.300 0.033 0.000 1.197 273 D CA -0.324 53.686 54.000 0.017 0.000 1.096 273 D CB -0.302 40.491 40.800 -0.012 0.000 1.191 273 D HN 0.496 nan 8.370 nan 0.000 0.608 274 T N -5.199 109.343 114.554 -0.020 0.000 3.134 274 T HA 0.559 4.955 4.350 0.076 0.000 0.260 274 T C 1.129 175.834 174.700 0.008 0.000 1.027 274 T CA 0.208 62.340 62.100 0.054 0.000 0.913 274 T CB 0.050 68.924 68.868 0.011 0.000 1.046 274 T HN 0.846 nan 8.240 nan 0.000 0.553 275 G N 1.528 110.166 108.800 -0.269 0.000 2.901 275 G HA2 -0.194 3.812 3.960 0.076 0.000 0.194 275 G HA3 -0.194 3.812 3.960 0.076 0.000 0.194 275 G C 1.057 175.732 174.900 -0.376 0.000 1.020 275 G CA 0.133 45.029 45.100 -0.340 0.000 0.787 275 G HN 0.299 nan 8.290 nan 0.000 0.477 276 R N 0.630 120.921 120.500 -0.347 0.000 2.097 276 R HA -0.018 4.367 4.340 0.076 0.000 0.236 276 R C 1.927 177.821 176.300 -0.677 0.000 1.135 276 R CA 2.384 58.184 56.100 -0.499 0.000 0.934 276 R CB -0.924 29.060 30.300 -0.525 0.000 0.846 276 R HN 0.537 nan 8.270 nan 0.000 0.431 277 Y N -1.544 118.596 120.300 -0.267 0.000 2.535 277 Y HA 0.313 4.908 4.550 0.076 0.000 0.266 277 Y C 1.686 177.331 175.900 -0.424 0.000 1.088 277 Y CA 0.440 58.384 58.100 -0.260 0.000 1.285 277 Y CB -0.169 38.190 38.460 -0.168 0.000 1.166 277 Y HN 0.379 nan 8.280 nan 0.000 0.525 278 G N 1.138 109.572 108.800 -0.610 0.000 2.591 278 G HA2 -0.393 3.612 3.960 0.076 0.000 0.298 278 G HA3 -0.393 3.612 3.960 0.076 0.000 0.298 278 G C 0.750 175.221 174.900 -0.715 0.000 1.195 278 G CA 0.728 45.029 45.100 -1.332 0.000 0.989 278 G HN 0.188 nan 8.290 nan 0.000 0.551 279 F N -0.048 119.837 119.950 -0.108 0.000 2.293 279 F HA 0.225 4.798 4.527 0.077 0.000 0.300 279 F C 2.221 177.953 175.800 -0.114 0.000 1.086 279 F CA 1.068 59.062 58.000 -0.010 0.000 1.375 279 F CB -0.310 38.677 39.000 -0.021 0.000 1.045 279 F HN 0.115 nan 8.300 nan 0.000 0.516 280 L N 0.622 121.838 121.223 -0.011 0.000 3.035 280 L HA 0.172 4.557 4.340 0.076 0.000 0.232 280 L C 0.204 177.054 176.870 -0.035 0.000 1.341 280 L CA 0.033 54.829 54.840 -0.074 0.000 1.177 280 L CB -0.521 41.501 42.059 -0.062 0.000 1.555 280 L HN 0.005 nan 8.230 nan 0.000 0.473 281 L N 1.981 123.210 121.223 0.010 0.000 2.490 281 L HA 0.168 4.553 4.340 0.076 0.000 0.274 281 L C -1.726 175.152 176.870 0.014 0.000 1.201 281 L CA -1.241 53.600 54.840 0.002 0.000 0.869 281 L CB 0.897 43.026 42.059 0.117 0.000 1.123 281 L HN 0.125 nan 8.230 nan 0.000 0.484 282 P HA -0.020 nan 4.420 nan 0.000 0.266 282 P C 0.083 177.375 177.300 -0.015 0.000 1.195 282 P CA 0.053 63.045 63.100 -0.179 0.000 0.768 282 P CB 0.696 32.161 31.700 -0.391 0.000 0.838 283 A N 3.015 125.848 122.820 0.021 0.000 2.019 283 A HA -0.174 4.191 4.320 0.076 0.000 0.219 283 A C 1.986 179.465 177.584 -0.175 0.000 1.164 283 A CA 1.996 53.930 52.037 -0.172 0.000 0.644 283 A CB -1.478 17.410 19.000 -0.187 0.000 0.805 283 A HN 0.604 nan 8.150 nan 0.000 0.449 284 S N -0.668 114.955 115.700 -0.129 0.000 2.537 284 S HA -0.142 4.373 4.470 0.076 0.000 0.240 284 S C 1.431 175.949 174.600 -0.136 0.000 0.981 284 S CA 1.170 59.297 58.200 -0.121 0.000 0.948 284 S CB -0.306 62.830 63.200 -0.106 0.000 0.759 284 S HN 0.729 nan 8.310 nan 0.000 0.531 285 Q N -0.108 119.610 119.800 -0.136 0.000 2.282 285 Q HA 0.351 4.737 4.340 0.076 0.000 0.206 285 Q C 1.512 177.434 176.000 -0.130 0.000 0.878 285 Q CA -0.095 55.631 55.803 -0.129 0.000 0.944 285 Q CB -0.099 28.587 28.738 -0.087 0.000 1.100 285 Q HN 0.586 nan 8.270 nan 0.000 0.509 286 I N 0.838 121.314 120.570 -0.156 0.000 2.099 286 I HA -0.317 3.898 4.170 0.076 0.000 0.239 286 I C 2.152 178.127 176.117 -0.236 0.000 1.066 286 I CA 1.297 62.491 61.300 -0.177 0.000 1.324 286 I CB -0.230 37.623 38.000 -0.245 0.000 1.037 286 I HN 0.242 nan 8.210 nan 0.000 0.401 287 I N 0.747 121.176 120.570 -0.236 0.000 2.179 287 I HA -0.165 4.051 4.170 0.076 0.000 0.242 287 I C -0.230 175.671 176.117 -0.359 0.000 1.088 287 I CA 1.833 62.930 61.300 -0.339 0.000 1.357 287 I CB -2.493 35.423 38.000 -0.140 0.000 1.051 287 I HN 0.187 nan 8.210 nan 0.000 0.409 288 P HA -0.082 nan 4.420 nan 0.000 0.216 288 P C 1.767 178.992 177.300 -0.126 0.000 1.153 288 P CA 1.542 64.478 63.100 -0.273 0.000 0.848 288 P CB -0.262 31.041 31.700 -0.661 0.000 0.787 289 T N -0.039 114.422 114.554 -0.154 0.000 2.708 289 T HA -0.133 4.262 4.350 0.076 0.000 0.266 289 T C 1.971 176.611 174.700 -0.101 0.000 1.037 289 T CA 1.876 63.944 62.100 -0.054 0.000 1.146 289 T CB -0.944 67.910 68.868 -0.024 0.000 0.865 289 T HN 0.062 nan 8.240 nan 0.000 0.435 290 A N 1.298 123.928 122.820 -0.317 0.000 1.877 290 A HA -0.175 4.190 4.320 0.076 0.000 0.216 290 A C 2.293 179.615 177.584 -0.437 0.000 1.186 290 A CA 1.653 53.408 52.037 -0.471 0.000 0.620 290 A CB -0.711 17.752 19.000 -0.894 0.000 0.822 290 A HN 0.554 nan 8.150 nan 0.000 0.443 291 Q N -0.337 119.117 119.800 -0.575 0.000 2.050 291 Q HA -0.236 4.150 4.340 0.076 0.000 0.202 291 Q C 2.143 178.211 176.000 0.113 0.000 0.980 291 Q CA 1.790 57.469 55.803 -0.207 0.000 0.840 291 Q CB -0.286 28.449 28.738 -0.005 0.000 0.898 291 Q HN 0.960 nan 8.270 nan 0.000 0.424 292 E N -0.084 120.195 120.200 0.132 0.000 2.106 292 E HA -0.180 4.215 4.350 0.076 0.000 0.192 292 E C 1.952 178.608 176.600 0.092 0.000 0.984 292 E CA 1.608 58.081 56.400 0.122 0.000 0.806 292 E CB -0.418 29.400 29.700 0.196 0.000 0.750 292 E HN 0.112 nan 8.360 nan 0.000 0.458 293 T N 0.217 114.845 114.554 0.122 0.000 2.867 293 T HA -0.191 4.204 4.350 0.076 0.000 0.268 293 T C 1.262 176.047 174.700 0.142 0.000 1.057 293 T CA 1.274 63.428 62.100 0.090 0.000 1.136 293 T CB -0.625 68.293 68.868 0.084 0.000 0.874 293 T HN 0.544 nan 8.240 nan 0.000 0.466 294 W N 0.935 122.288 121.300 0.089 0.000 2.335 294 W HA -0.184 4.523 4.660 0.077 0.000 0.311 294 W C 1.381 177.840 176.519 -0.099 0.000 1.213 294 W CA 0.463 57.757 57.345 -0.086 0.000 1.274 294 W CB -0.357 29.146 29.460 0.072 0.000 1.148 294 W HN 0.230 nan 8.180 nan 0.000 0.498 295 L N 1.593 122.667 121.223 -0.250 0.000 2.127 295 L HA -0.113 4.273 4.340 0.076 0.000 0.211 295 L C 2.894 179.585 176.870 -0.299 0.000 1.089 295 L CA 2.208 56.840 54.840 -0.347 0.000 0.757 295 L CB -2.018 39.945 42.059 -0.160 0.000 0.899 295 L HN 0.126 nan 8.230 nan 0.000 0.434 296 G N -1.334 107.363 108.800 -0.172 0.000 2.404 296 G HA2 -0.152 3.853 3.960 0.076 0.000 0.215 296 G HA3 -0.152 3.853 3.960 0.076 0.000 0.215 296 G C 1.697 176.567 174.900 -0.050 0.000 1.174 296 G CA 0.921 45.992 45.100 -0.049 0.000 0.780 296 G HN 0.270 nan 8.290 nan 0.000 0.537 297 V N 0.691 120.495 119.914 -0.184 0.000 2.379 297 V HA -0.015 4.150 4.120 0.076 0.000 0.245 297 V C 2.702 178.618 176.094 -0.296 0.000 1.044 297 V CA 1.057 63.252 62.300 -0.175 0.000 1.036 297 V CB -0.282 31.429 31.823 -0.186 0.000 0.664 297 V HN 0.332 nan 8.190 nan 0.000 0.453 298 L N -0.186 120.661 121.223 -0.628 0.000 2.042 298 L HA -0.225 4.160 4.340 0.076 0.000 0.210 298 L C 2.586 179.261 176.870 -0.324 0.000 1.076 298 L CA 2.217 56.669 54.840 -0.645 0.000 0.749 298 L CB -0.551 40.931 42.059 -0.961 0.000 0.893 298 L HN 0.406 nan 8.230 nan 0.000 0.432 299 T N 0.308 114.689 114.554 -0.288 0.000 2.684 299 T HA -0.228 4.167 4.350 0.076 0.000 0.267 299 T C 1.820 176.421 174.700 -0.164 0.000 1.036 299 T CA 1.828 63.809 62.100 -0.198 0.000 1.148 299 T CB -0.252 68.501 68.868 -0.192 0.000 0.863 299 T HN 0.286 nan 8.240 nan 0.000 0.436 300 I N 0.469 120.936 120.570 -0.171 0.000 2.315 300 I HA -0.142 4.074 4.170 0.076 0.000 0.248 300 I C 2.519 178.584 176.117 -0.086 0.000 1.117 300 I CA 1.184 62.390 61.300 -0.157 0.000 1.404 300 I CB -0.377 37.532 38.000 -0.151 0.000 1.071 300 I HN 0.250 nan 8.210 nan 0.000 0.419 301 M N 0.011 119.567 119.600 -0.072 0.000 2.159 301 M HA -0.213 4.312 4.480 0.076 0.000 0.263 301 M C 2.152 178.412 176.300 -0.065 0.000 1.063 301 M CA 1.766 57.042 55.300 -0.040 0.000 1.110 301 M CB -0.418 32.164 32.600 -0.030 0.000 1.374 301 M HN 0.171 nan 8.290 nan 0.000 0.411 302 E N -0.713 119.438 120.200 -0.082 0.000 2.118 302 E HA -0.262 4.133 4.350 0.076 0.000 0.195 302 E C 1.806 178.359 176.600 -0.078 0.000 0.992 302 E CA 1.386 57.739 56.400 -0.077 0.000 0.804 302 E CB -0.150 29.503 29.700 -0.079 0.000 0.741 302 E HN 0.539 nan 8.360 nan 0.000 0.458 303 H N -0.559 118.399 119.070 -0.186 0.000 2.428 303 H HA -0.013 4.588 4.556 0.075 0.000 0.296 303 H C 1.879 177.023 175.328 -0.306 0.000 1.062 303 H CA 1.740 57.654 56.048 -0.224 0.000 1.350 303 H CB 0.212 29.815 29.762 -0.265 0.000 1.403 303 H HN -0.002 nan 8.280 nan 0.000 0.533 304 T N -0.665 113.752 114.554 -0.229 0.000 2.770 304 T HA -0.139 4.257 4.350 0.076 0.000 0.263 304 T C 2.135 176.771 174.700 -0.107 0.000 1.039 304 T CA 1.135 63.083 62.100 -0.253 0.000 1.142 304 T CB -0.575 68.230 68.868 -0.105 0.000 0.868 304 T HN 0.175 nan 8.240 nan 0.000 0.435 305 V N 2.717 122.580 119.914 -0.086 0.000 2.392 305 V HA -0.182 3.984 4.120 0.076 0.000 0.249 305 V C 2.042 178.092 176.094 -0.075 0.000 1.059 305 V CA 1.645 63.909 62.300 -0.059 0.000 1.051 305 V CB -0.499 31.287 31.823 -0.063 0.000 0.658 305 V HN 0.490 nan 8.190 nan 0.000 0.455 306 N N 0.227 118.849 118.700 -0.131 0.000 2.457 306 N HA 0.021 4.806 4.740 0.076 0.000 0.180 306 N C 0.560 175.975 175.510 -0.159 0.000 1.050 306 N CA 0.459 53.419 53.050 -0.149 0.000 0.906 306 N CB -0.027 38.355 38.487 -0.174 0.000 0.968 306 N HN 0.634 nan 8.380 nan 0.000 0.445 307 N N 0.000 118.602 118.700 -0.163 0.000 1.763 307 N HA 0.000 4.785 4.740 0.076 0.000 0.220 307 N CA 0.000 53.018 53.050 -0.054 0.000 0.885 307 N CB 0.000 38.429 38.487 -0.096 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667