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 2g0b_1_F DATA FIRST_RESID 2 DATA SEQUENCE TPRKVARILV APNERDAARR IVRTTYEAQG YAIDESFATF LEGPSATTFG DATA SEQUENCE LFNGEVLYGT ISIINDGAQG LPMDSIYAVE LAAWRGEGKK LAEVVQFAMD DATA SEQUENCE HTLYEAVAGA KPSPFEAASL FTMVLTYALE THIDYLCISI NPKHDTFYSL DATA SEQUENCE LGFTQIGALK HYGTVNAPAI ARALYVPEWR SQTL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 P HA 0.072 nan 4.420 nan 0.000 0.260 3 P C -0.163 177.155 177.300 0.030 0.000 1.147 3 P CA 0.081 63.182 63.100 0.002 0.000 0.758 3 P CB 0.304 31.990 31.700 -0.024 0.000 0.744 4 R N 3.241 123.764 120.500 0.038 0.000 2.351 4 R HA 0.109 4.449 4.340 0.000 0.000 0.318 4 R C -0.233 176.123 176.300 0.093 0.000 1.055 4 R CA -0.116 56.015 56.100 0.051 0.000 0.968 4 R CB 0.221 30.542 30.300 0.034 0.000 0.974 4 R HN 0.364 nan 8.270 nan 0.000 0.439 5 K N 3.808 124.273 120.400 0.109 0.000 2.234 5 K HA 0.274 4.594 4.320 0.000 0.000 0.277 5 K C -1.116 175.580 176.600 0.161 0.000 1.038 5 K CA -0.577 55.812 56.287 0.170 0.000 0.888 5 K CB 1.612 34.215 32.500 0.171 0.000 1.091 5 K HN 0.341 nan 8.250 nan 0.000 0.467 6 V N 2.188 122.236 119.914 0.223 0.000 2.604 6 V HA 0.631 4.751 4.120 0.000 0.000 0.305 6 V C -0.632 175.612 176.094 0.249 0.000 1.043 6 V CA -1.100 61.325 62.300 0.208 0.000 0.888 6 V CB 1.689 33.616 31.823 0.173 0.000 0.995 6 V HN 0.834 nan 8.190 nan 0.000 0.429 7 A N 5.060 127.982 122.820 0.171 0.000 2.310 7 A HA 0.860 5.180 4.320 0.000 0.000 0.304 7 A C -0.335 177.352 177.584 0.172 0.000 1.231 7 A CA -0.591 51.528 52.037 0.135 0.000 0.799 7 A CB 0.854 19.885 19.000 0.052 0.000 1.162 7 A HN 0.764 nan 8.150 nan 0.000 0.486 8 R N 2.568 123.222 120.500 0.257 0.000 2.774 8 R HA 0.538 4.878 4.340 0.000 0.000 0.272 8 R C -1.251 175.227 176.300 0.295 0.000 1.000 8 R CA -0.820 55.437 56.100 0.262 0.000 0.906 8 R CB 1.427 31.874 30.300 0.246 0.000 1.227 8 R HN 0.696 nan 8.270 nan 0.000 0.468 9 I N 4.509 125.208 120.570 0.216 0.000 2.471 9 I HA 0.102 4.272 4.170 0.000 0.000 0.286 9 I C 0.234 176.373 176.117 0.036 0.000 1.079 9 I CA -0.147 61.183 61.300 0.049 0.000 1.398 9 I CB 0.699 38.691 38.000 -0.012 0.000 1.403 9 I HN 0.349 nan 8.210 nan 0.000 0.530 10 L N 7.601 128.815 121.223 -0.016 0.000 2.325 10 L HA 0.122 4.462 4.340 0.000 0.000 0.284 10 L C 1.114 177.972 176.870 -0.019 0.000 1.089 10 L CA -0.214 54.642 54.840 0.028 0.000 0.836 10 L CB 0.810 42.883 42.059 0.023 0.000 1.184 10 L HN 0.616 nan 8.230 nan 0.000 0.444 11 V N 1.003 120.918 119.914 0.002 0.000 2.922 11 V HA 0.334 4.454 4.120 0.000 0.000 0.242 11 V C 1.134 177.226 176.094 -0.004 0.000 1.094 11 V CA 0.463 62.757 62.300 -0.011 0.000 1.106 11 V CB 0.413 32.231 31.823 -0.008 0.000 0.799 11 V HN 0.643 nan 8.190 nan 0.000 0.474 12 A N 1.461 124.284 122.820 0.006 0.000 2.407 12 A HA 0.581 4.901 4.320 0.000 0.000 0.248 12 A C -1.098 176.492 177.584 0.010 0.000 1.082 12 A CA -0.569 51.472 52.037 0.007 0.000 0.785 12 A CB 0.104 19.110 19.000 0.009 0.000 1.020 12 A HN 0.429 nan 8.150 nan 0.000 0.489 13 P HA -0.093 nan 4.420 nan 0.000 0.221 13 P C 0.680 177.986 177.300 0.010 0.000 1.150 13 P CA 1.073 64.176 63.100 0.006 0.000 0.800 13 P CB 0.122 31.824 31.700 0.004 0.000 0.787 14 N N -0.168 118.541 118.700 0.015 0.000 2.270 14 N HA -0.114 4.626 4.740 0.000 0.000 0.181 14 N C 1.582 177.112 175.510 0.033 0.000 1.016 14 N CA 1.001 54.063 53.050 0.021 0.000 0.870 14 N CB -0.679 37.821 38.487 0.021 0.000 0.979 14 N HN 0.318 nan 8.380 nan 0.000 0.431 15 E N 0.546 120.773 120.200 0.046 0.000 2.106 15 E HA 0.008 4.358 4.350 0.000 0.000 0.192 15 E C 1.920 178.544 176.600 0.039 0.000 0.984 15 E CA 0.507 56.955 56.400 0.079 0.000 0.806 15 E CB 0.089 29.863 29.700 0.123 0.000 0.750 15 E HN 0.268 nan 8.360 nan 0.000 0.458 16 R N 0.595 121.104 120.500 0.016 0.000 2.115 16 R HA -0.113 4.227 4.340 0.000 0.000 0.230 16 R C 1.536 177.827 176.300 -0.014 0.000 1.111 16 R CA 1.164 57.259 56.100 -0.008 0.000 0.976 16 R CB 0.029 30.323 30.300 -0.011 0.000 0.870 16 R HN 0.132 nan 8.270 nan 0.000 0.445 17 D N 0.349 120.746 120.400 -0.003 0.000 2.144 17 D HA -0.094 4.546 4.640 0.000 0.000 0.200 17 D C 1.678 177.970 176.300 -0.013 0.000 0.978 17 D CA 1.272 55.268 54.000 -0.006 0.000 0.833 17 D CB -0.094 40.707 40.800 0.002 0.000 0.961 17 D HN 0.212 nan 8.370 nan 0.000 0.470 18 A N 0.868 123.684 122.820 -0.007 0.000 1.930 18 A HA 0.028 4.348 4.320 0.000 0.000 0.217 18 A C 2.283 179.839 177.584 -0.047 0.000 1.175 18 A CA 1.878 53.907 52.037 -0.013 0.000 0.627 18 A CB -0.583 18.423 19.000 0.010 0.000 0.815 18 A HN 0.219 nan 8.150 nan 0.000 0.443 19 A N -0.389 122.394 122.820 -0.061 0.000 1.902 19 A HA -0.153 4.167 4.320 0.000 0.000 0.217 19 A C 2.264 179.789 177.584 -0.100 0.000 1.181 19 A CA 1.598 53.579 52.037 -0.094 0.000 0.623 19 A CB -0.497 18.448 19.000 -0.092 0.000 0.818 19 A HN 0.499 nan 8.150 nan 0.000 0.443 20 R N -0.633 119.819 120.500 -0.080 0.000 2.096 20 R HA -0.095 4.245 4.340 0.000 0.000 0.235 20 R C 2.414 178.656 176.300 -0.096 0.000 1.127 20 R CA 1.403 57.447 56.100 -0.092 0.000 0.968 20 R CB -0.206 30.062 30.300 -0.052 0.000 0.861 20 R HN 0.522 nan 8.270 nan 0.000 0.440 21 R N 0.000 120.461 120.500 -0.065 0.000 2.081 21 R HA -0.093 4.247 4.340 0.000 0.000 0.235 21 R C 2.301 178.562 176.300 -0.066 0.000 1.131 21 R CA 1.638 57.707 56.100 -0.051 0.000 0.960 21 R CB -0.273 30.010 30.300 -0.028 0.000 0.856 21 R HN 0.240 nan 8.270 nan 0.000 0.436 22 I N -0.022 120.501 120.570 -0.080 0.000 2.286 22 I HA -0.261 3.909 4.170 0.000 0.000 0.248 22 I C 2.129 178.173 176.117 -0.121 0.000 1.115 22 I CA 1.036 62.286 61.300 -0.084 0.000 1.392 22 I CB -0.116 37.827 38.000 -0.096 0.000 1.065 22 I HN -0.001 nan 8.210 nan 0.000 0.418 23 V N 0.996 120.792 119.914 -0.196 0.000 2.358 23 V HA -0.269 3.851 4.120 0.000 0.000 0.246 23 V C 2.615 178.455 176.094 -0.423 0.000 1.047 23 V CA 2.114 64.186 62.300 -0.380 0.000 1.035 23 V CB -0.776 30.750 31.823 -0.495 0.000 0.658 23 V HN 0.468 nan 8.190 nan 0.000 0.452 24 R N -0.094 120.264 120.500 -0.238 0.000 2.092 24 R HA -0.148 4.192 4.340 0.000 0.000 0.231 24 R C 2.195 178.493 176.300 -0.004 0.000 1.119 24 R CA 2.029 58.063 56.100 -0.110 0.000 0.970 24 R CB -0.564 29.701 30.300 -0.058 0.000 0.864 24 R HN 0.468 nan 8.270 nan 0.000 0.440 25 T N 0.192 114.738 114.554 -0.015 0.000 2.708 25 T HA -0.102 4.248 4.350 0.000 0.000 0.266 25 T C 1.675 176.409 174.700 0.057 0.000 1.037 25 T CA 1.959 64.070 62.100 0.019 0.000 1.146 25 T CB -0.342 68.529 68.868 0.005 0.000 0.865 25 T HN 0.377 nan 8.240 nan 0.000 0.435 26 T N 0.952 115.553 114.554 0.078 0.000 2.788 26 T HA -0.081 4.269 4.350 0.000 0.000 0.268 26 T C 1.624 176.482 174.700 0.263 0.000 1.044 26 T CA 1.074 63.266 62.100 0.153 0.000 1.139 26 T CB -0.353 68.618 68.868 0.171 0.000 0.867 26 T HN 0.350 nan 8.240 nan 0.000 0.454 27 Y N 1.379 121.698 120.300 0.031 0.000 2.243 27 Y HA 0.107 4.657 4.550 -0.000 0.000 0.293 27 Y C 2.445 178.336 175.900 -0.014 0.000 1.124 27 Y CA -0.044 58.111 58.100 0.093 0.000 1.159 27 Y CB -0.658 37.920 38.460 0.197 0.000 1.008 27 Y HN 0.313 nan 8.280 nan 0.000 0.527 28 E N -0.279 120.020 120.200 0.164 0.000 2.153 28 E HA -0.159 4.191 4.350 0.000 0.000 0.194 28 E C 2.330 178.928 176.600 -0.003 0.000 0.988 28 E CA 0.916 57.358 56.400 0.070 0.000 0.811 28 E CB -0.144 29.592 29.700 0.060 0.000 0.746 28 E HN 0.394 nan 8.360 nan 0.000 0.466 29 A N 0.676 123.486 122.820 -0.016 0.000 1.930 29 A HA -0.197 4.123 4.320 0.000 0.000 0.217 29 A C 1.849 179.351 177.584 -0.137 0.000 1.175 29 A CA 1.217 53.221 52.037 -0.055 0.000 0.627 29 A CB -0.162 18.820 19.000 -0.029 0.000 0.815 29 A HN 0.168 nan 8.150 nan 0.000 0.443 30 Q N -1.775 117.859 119.800 -0.276 0.000 2.280 30 Q HA 0.303 4.643 4.340 0.000 0.000 0.201 30 Q C 0.982 176.686 176.000 -0.495 0.000 0.890 30 Q CA 0.306 55.812 55.803 -0.496 0.000 0.947 30 Q CB 0.321 28.492 28.738 -0.946 0.000 1.081 30 Q HN 0.839 nan 8.270 nan 0.000 0.502 31 G N 0.389 109.035 108.800 -0.257 0.000 2.162 31 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 31 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 31 G C -0.176 174.736 174.900 0.020 0.000 0.976 31 G CA -0.173 44.868 45.100 -0.097 0.000 0.655 31 G HN 0.447 nan 8.290 nan 0.000 0.533 32 Y N 0.821 121.123 120.300 0.004 0.000 2.411 32 Y HA 0.418 4.968 4.550 0.000 0.000 0.333 32 Y C 1.167 177.109 175.900 0.071 0.000 1.186 32 Y CA -0.529 57.565 58.100 -0.010 0.000 1.381 32 Y CB 0.769 39.129 38.460 -0.167 0.000 1.273 32 Y HN 0.381 nan 8.280 nan 0.000 0.546 33 A N 4.164 127.123 122.820 0.232 0.000 2.401 33 A HA 0.494 4.814 4.320 0.000 0.000 0.259 33 A C -0.599 177.117 177.584 0.219 0.000 1.103 33 A CA -0.463 51.676 52.037 0.169 0.000 0.789 33 A CB -0.093 18.965 19.000 0.097 0.000 1.035 33 A HN 0.741 nan 8.150 nan 0.000 0.491 34 I N 3.102 123.785 120.570 0.189 0.000 2.339 34 I HA 0.304 4.474 4.170 0.000 0.000 0.290 34 I C -0.391 175.805 176.117 0.132 0.000 0.994 34 I CA -0.280 61.137 61.300 0.195 0.000 1.191 34 I CB 1.462 39.548 38.000 0.144 0.000 1.343 34 I HN 0.787 nan 8.210 nan 0.000 0.458 35 D N 4.474 124.961 120.400 0.146 0.000 2.490 35 D HA 0.204 4.844 4.640 0.000 0.000 0.232 35 D C 0.316 176.675 176.300 0.098 0.000 1.053 35 D CA -0.625 53.424 54.000 0.082 0.000 0.914 35 D CB 1.543 42.354 40.800 0.018 0.000 1.431 35 D HN 0.469 nan 8.370 nan 0.000 0.483 36 E N -0.032 120.201 120.200 0.056 0.000 2.204 36 E HA -0.189 4.161 4.350 0.000 0.000 0.195 36 E C 1.852 178.491 176.600 0.065 0.000 0.990 36 E CA 1.383 57.817 56.400 0.058 0.000 0.821 36 E CB 0.077 29.792 29.700 0.025 0.000 0.750 36 E HN 0.596 nan 8.360 nan 0.000 0.477 37 S N 0.248 115.959 115.700 0.018 0.000 2.392 37 S HA -0.241 4.229 4.470 0.000 0.000 0.232 37 S C 1.790 176.467 174.600 0.128 0.000 1.041 37 S CA 1.083 59.277 58.200 -0.010 0.000 1.026 37 S CB -0.616 62.527 63.200 -0.094 0.000 0.845 37 S HN 0.304 nan 8.310 nan 0.000 0.465 38 F N 2.001 122.058 119.950 0.177 0.000 2.102 38 F HA 0.045 4.572 4.527 0.000 0.000 0.298 38 F C 2.959 178.863 175.800 0.173 0.000 1.105 38 F CA 0.823 58.946 58.000 0.204 0.000 1.239 38 F CB -0.587 38.475 39.000 0.104 0.000 0.991 38 F HN 0.359 nan 8.300 nan 0.000 0.474 39 A N -0.365 122.629 122.820 0.290 0.000 1.972 39 A HA -0.177 4.143 4.320 0.000 0.000 0.219 39 A C 2.091 179.749 177.584 0.124 0.000 1.169 39 A CA 2.145 54.279 52.037 0.162 0.000 0.635 39 A CB -1.244 17.814 19.000 0.096 0.000 0.810 39 A HN 0.364 nan 8.150 nan 0.000 0.446 40 T N -0.806 113.800 114.554 0.088 0.000 2.788 40 T HA -0.108 4.242 4.350 0.000 0.000 0.268 40 T C 1.529 176.211 174.700 -0.029 0.000 1.044 40 T CA 1.477 63.566 62.100 -0.020 0.000 1.139 40 T CB -0.435 68.358 68.868 -0.126 0.000 0.867 40 T HN 0.453 nan 8.240 nan 0.000 0.454 41 F N 0.947 120.931 119.950 0.058 0.000 2.146 41 F HA 0.116 4.643 4.527 0.000 0.000 0.298 41 F C 2.118 177.953 175.800 0.058 0.000 1.096 41 F CA 0.743 58.783 58.000 0.066 0.000 1.275 41 F CB -0.330 38.735 39.000 0.108 0.000 1.008 41 F HN 0.047 nan 8.300 nan 0.000 0.480 42 L N -0.357 121.022 121.223 0.259 0.000 2.275 42 L HA -0.152 4.188 4.340 0.000 0.000 0.215 42 L C 1.876 178.789 176.870 0.072 0.000 1.119 42 L CA 1.217 56.139 54.840 0.138 0.000 0.790 42 L CB -0.545 41.577 42.059 0.104 0.000 0.919 42 L HN 0.253 nan 8.230 nan 0.000 0.443 43 E N 0.037 120.275 120.200 0.064 0.000 2.230 43 E HA 0.025 4.375 4.350 0.000 0.000 0.192 43 E C 1.275 177.893 176.600 0.028 0.000 0.987 43 E CA 0.154 56.572 56.400 0.031 0.000 0.841 43 E CB 0.054 29.765 29.700 0.017 0.000 0.783 43 E HN 0.412 nan 8.360 nan 0.000 0.481 44 G N 2.069 110.896 108.800 0.045 0.000 2.664 44 G HA2 0.032 3.992 3.960 0.000 0.000 0.242 44 G HA3 0.032 3.992 3.960 0.000 0.000 0.242 44 G C -1.830 173.100 174.900 0.051 0.000 1.225 44 G CA -0.872 44.253 45.100 0.042 0.000 0.849 44 G HN -0.070 nan 8.290 nan 0.000 0.581 45 P HA -0.056 nan 4.420 nan 0.000 0.220 45 P C 1.892 179.230 177.300 0.062 0.000 1.148 45 P CA 1.510 64.637 63.100 0.044 0.000 0.803 45 P CB 0.232 31.956 31.700 0.039 0.000 0.782 46 S N -2.001 113.751 115.700 0.087 0.000 2.593 46 S HA 0.358 4.828 4.470 0.000 0.000 0.217 46 S C 0.917 175.575 174.600 0.097 0.000 0.966 46 S CA -0.274 57.989 58.200 0.105 0.000 0.914 46 S CB -0.560 62.718 63.200 0.130 0.000 0.776 46 S HN 0.075 nan 8.310 nan 0.000 0.523 47 A N 0.944 123.806 122.820 0.070 0.000 2.312 47 A HA 0.724 5.044 4.320 0.000 0.000 0.328 47 A C -0.166 177.376 177.584 -0.071 0.000 1.158 47 A CA -0.506 51.545 52.037 0.023 0.000 0.821 47 A CB 1.095 20.132 19.000 0.063 0.000 1.170 47 A HN 0.259 nan 8.150 nan 0.000 0.490 48 T N 1.712 116.150 114.554 -0.193 0.000 2.928 48 T HA 0.527 4.877 4.350 0.000 0.000 0.296 48 T C -0.644 173.731 174.700 -0.542 0.000 1.000 48 T CA -0.184 61.673 62.100 -0.404 0.000 0.989 48 T CB 1.451 69.960 68.868 -0.600 0.000 1.005 48 T HN 0.608 nan 8.240 nan 0.000 0.442 49 T N 3.730 117.968 114.554 -0.526 0.000 2.797 49 T HA 0.690 5.040 4.350 0.000 0.000 0.279 49 T C -0.763 173.609 174.700 -0.546 0.000 0.991 49 T CA -0.398 61.456 62.100 -0.409 0.000 0.979 49 T CB 0.415 69.171 68.868 -0.187 0.000 0.943 49 T HN 0.327 nan 8.240 nan 0.000 0.444 50 F N 0.772 120.674 119.950 -0.081 0.000 2.523 50 F HA 0.780 5.307 4.527 -0.000 0.000 0.329 50 F C 0.905 176.642 175.800 -0.106 0.000 1.061 50 F CA -0.746 57.212 58.000 -0.069 0.000 0.967 50 F CB 2.051 41.005 39.000 -0.076 0.000 1.218 50 F HN 0.692 nan 8.300 nan 0.000 0.480 51 G N 1.244 110.086 108.800 0.070 0.000 2.706 51 G HA2 0.627 4.587 3.960 0.000 0.000 0.297 51 G HA3 0.627 4.587 3.960 0.000 0.000 0.297 51 G C -2.070 172.610 174.900 -0.367 0.000 1.403 51 G CA -0.752 44.204 45.100 -0.240 0.000 0.954 51 G HN 0.539 nan 8.290 nan 0.000 0.500 52 L N 1.145 121.985 121.223 -0.639 0.000 2.282 52 L HA 0.552 4.892 4.340 0.000 0.000 0.288 52 L C -0.955 175.365 176.870 -0.918 0.000 1.033 52 L CA -0.582 53.856 54.840 -0.670 0.000 0.807 52 L CB 1.315 42.853 42.059 -0.869 0.000 1.209 52 L HN 0.384 nan 8.230 nan 0.000 0.423 53 F N 1.841 121.720 119.950 -0.118 0.000 2.495 53 F HA 0.306 4.833 4.527 -0.000 0.000 0.327 53 F C 0.918 176.914 175.800 0.326 0.000 1.103 53 F CA -0.498 57.554 58.000 0.087 0.000 0.949 53 F CB 1.645 40.677 39.000 0.054 0.000 1.142 53 F HN 0.391 nan 8.300 nan 0.000 0.457 54 N N 0.521 119.568 118.700 0.579 0.000 2.432 54 N HA 0.202 4.942 4.740 0.000 0.000 0.174 54 N C 1.015 176.636 175.510 0.185 0.000 1.037 54 N CA 0.899 54.149 53.050 0.333 0.000 0.892 54 N CB 0.395 38.933 38.487 0.086 0.000 1.049 54 N HN 0.818 nan 8.380 nan 0.000 0.442 55 G N -0.904 108.014 108.800 0.196 0.000 2.825 55 G HA2 0.109 4.069 3.960 0.000 0.000 0.191 55 G HA3 0.109 4.069 3.960 0.000 0.000 0.191 55 G C 0.182 175.153 174.900 0.118 0.000 1.708 55 G CA -0.111 45.058 45.100 0.115 0.000 0.813 55 G HN 0.033 nan 8.290 nan 0.000 0.799 56 E N 0.399 120.656 120.200 0.096 0.000 2.474 56 E HA 0.226 4.576 4.350 0.000 0.000 0.195 56 E C 0.180 176.929 176.600 0.248 0.000 1.039 56 E CA -0.014 56.430 56.400 0.075 0.000 0.881 56 E CB 1.132 30.840 29.700 0.014 0.000 0.970 56 E HN 0.108 nan 8.360 nan 0.000 0.486 57 V N 2.642 122.724 119.914 0.281 0.000 2.408 57 V HA 0.091 4.211 4.120 0.000 0.000 0.267 57 V C 0.233 176.531 176.094 0.339 0.000 1.047 57 V CA -0.619 61.843 62.300 0.269 0.000 0.937 57 V CB 0.854 32.778 31.823 0.168 0.000 0.999 57 V HN 0.079 nan 8.190 nan 0.000 0.472 58 L N 6.844 128.182 121.223 0.191 0.000 2.319 58 L HA 0.319 4.659 4.340 0.000 0.000 0.280 58 L C 0.357 177.194 176.870 -0.055 0.000 1.099 58 L CA 0.399 55.115 54.840 -0.208 0.000 0.828 58 L CB 0.435 42.319 42.059 -0.292 0.000 1.150 58 L HN 0.724 nan 8.230 nan 0.000 0.442 59 Y N 2.615 122.820 120.300 -0.158 0.000 2.441 59 Y HA 0.714 5.264 4.550 0.000 0.000 0.266 59 Y C 0.510 176.328 175.900 -0.136 0.000 1.093 59 Y CA -0.133 57.918 58.100 -0.082 0.000 1.246 59 Y CB -0.119 38.368 38.460 0.044 0.000 1.262 59 Y HN 0.503 nan 8.280 nan 0.000 0.518 60 G N -0.028 108.424 108.800 -0.580 0.000 2.659 60 G HA2 0.505 4.465 3.960 0.000 0.000 0.296 60 G HA3 0.505 4.465 3.960 0.000 0.000 0.296 60 G C -1.674 173.026 174.900 -0.335 0.000 1.369 60 G CA -0.545 44.321 45.100 -0.391 0.000 0.937 60 G HN 0.157 nan 8.290 nan 0.000 0.485 61 T N -0.518 113.948 114.554 -0.146 0.000 2.889 61 T HA 0.687 5.037 4.350 0.000 0.000 0.315 61 T C -1.769 172.994 174.700 0.104 0.000 1.291 61 T CA -0.453 61.606 62.100 -0.068 0.000 1.028 61 T CB 1.572 70.375 68.868 -0.108 0.000 1.235 61 T HN 0.793 nan 8.240 nan 0.000 0.491 62 I N 2.229 122.873 120.570 0.123 0.000 2.722 62 I HA 0.596 4.766 4.170 0.000 0.000 0.292 62 I C -1.038 175.176 176.117 0.162 0.000 1.267 62 I CA -0.293 61.111 61.300 0.173 0.000 1.036 62 I CB 2.177 40.255 38.000 0.131 0.000 1.281 62 I HN 0.696 nan 8.210 nan 0.000 0.423 63 S N 7.151 122.901 115.700 0.083 0.000 2.536 63 S HA 0.694 5.164 4.470 0.000 0.000 0.298 63 S C -0.821 173.791 174.600 0.021 0.000 1.083 63 S CA -0.626 57.582 58.200 0.014 0.000 0.995 63 S CB 1.990 65.168 63.200 -0.037 0.000 1.058 63 S HN 0.537 nan 8.310 nan 0.000 0.488 64 I N -0.068 120.482 120.570 -0.034 0.000 2.689 64 I HA 0.642 4.812 4.170 0.000 0.000 0.299 64 I C -1.594 174.503 176.117 -0.033 0.000 1.059 64 I CA -1.082 60.203 61.300 -0.025 0.000 1.055 64 I CB 1.398 39.389 38.000 -0.014 0.000 1.243 64 I HN 0.619 nan 8.210 nan 0.000 0.425 65 I N 4.719 125.295 120.570 0.010 0.000 2.382 65 I HA 0.336 4.506 4.170 0.000 0.000 0.286 65 I C 0.000 176.160 176.117 0.071 0.000 1.002 65 I CA -0.376 60.945 61.300 0.034 0.000 1.135 65 I CB 1.557 39.541 38.000 -0.027 0.000 1.288 65 I HN 0.606 nan 8.210 nan 0.000 0.448 66 N N 4.037 122.804 118.700 0.111 0.000 2.530 66 N HA 0.008 4.748 4.740 0.000 0.000 0.273 66 N C -0.230 175.353 175.510 0.122 0.000 1.173 66 N CA -0.308 52.819 53.050 0.129 0.000 0.967 66 N CB 0.630 39.206 38.487 0.148 0.000 1.109 66 N HN 0.488 nan 8.380 nan 0.000 0.453 67 D N 1.539 122.008 120.400 0.114 0.000 2.422 67 D HA 0.080 4.720 4.640 0.000 0.000 0.263 67 D C 0.274 176.643 176.300 0.115 0.000 1.334 67 D CA 0.206 54.277 54.000 0.118 0.000 1.105 67 D CB -0.335 40.534 40.800 0.115 0.000 1.107 67 D HN 0.595 nan 8.370 nan 0.000 0.522 68 G N 1.258 110.135 108.800 0.130 0.000 3.194 68 G HA2 0.458 4.418 3.960 0.000 0.000 0.160 68 G HA3 0.458 4.418 3.960 0.000 0.000 0.160 68 G C 0.953 175.916 174.900 0.106 0.000 1.267 68 G CA 0.229 45.396 45.100 0.111 0.000 0.962 68 G HN 0.373 nan 8.290 nan 0.000 0.612 69 A N -0.990 121.883 122.820 0.088 0.000 1.930 69 A HA 0.017 4.337 4.320 0.000 0.000 0.217 69 A C 2.163 179.793 177.584 0.075 0.000 1.175 69 A CA 1.826 53.903 52.037 0.067 0.000 0.627 69 A CB -0.444 18.581 19.000 0.042 0.000 0.815 69 A HN 0.523 nan 8.150 nan 0.000 0.443 70 Q N -1.144 118.717 119.800 0.101 0.000 2.444 70 Q HA 0.317 4.657 4.340 0.000 0.000 0.206 70 Q C 1.172 177.332 176.000 0.266 0.000 0.948 70 Q CA 0.284 56.144 55.803 0.095 0.000 0.946 70 Q CB -0.014 28.700 28.738 -0.041 0.000 1.027 70 Q HN 0.818 nan 8.270 nan 0.000 0.513 71 G N 0.548 109.499 108.800 0.252 0.000 2.539 71 G HA2 -0.300 3.660 3.960 0.000 0.000 0.256 71 G HA3 -0.300 3.660 3.960 0.000 0.000 0.256 71 G C -0.605 174.464 174.900 0.282 0.000 1.233 71 G CA -0.447 44.798 45.100 0.241 0.000 0.936 71 G HN 0.207 nan 8.290 nan 0.000 0.571 72 L N 0.756 122.071 121.223 0.154 0.000 2.341 72 L HA 0.433 4.773 4.340 0.000 0.000 0.267 72 L C -1.559 175.204 176.870 -0.179 0.000 1.009 72 L CA -1.955 52.831 54.840 -0.090 0.000 0.819 72 L CB 2.350 44.398 42.059 -0.018 0.000 1.323 72 L HN 0.338 nan 8.230 nan 0.000 0.425 73 P HA -0.089 nan 4.420 nan 0.000 0.219 73 P C 1.576 178.911 177.300 0.057 0.000 1.146 73 P CA 1.358 64.302 63.100 -0.260 0.000 0.808 73 P CB 0.213 31.734 31.700 -0.299 0.000 0.779 74 M N -1.015 118.606 119.600 0.034 0.000 2.213 74 M HA -0.165 4.315 4.480 0.000 0.000 0.263 74 M C 1.322 177.682 176.300 0.100 0.000 1.062 74 M CA 1.530 56.874 55.300 0.073 0.000 1.105 74 M CB -0.717 31.931 32.600 0.081 0.000 1.385 74 M HN -0.121 nan 8.290 nan 0.000 0.417 75 D N 0.289 120.748 120.400 0.099 0.000 2.172 75 D HA -0.172 4.468 4.640 0.000 0.000 0.196 75 D C 2.027 178.365 176.300 0.063 0.000 0.999 75 D CA 1.950 56.005 54.000 0.092 0.000 0.856 75 D CB -0.540 40.328 40.800 0.113 0.000 0.934 75 D HN 0.432 nan 8.370 nan 0.000 0.453 76 S N -0.733 115.017 115.700 0.084 0.000 2.465 76 S HA -0.110 4.360 4.470 0.000 0.000 0.241 76 S C 1.878 176.475 174.600 -0.004 0.000 1.000 76 S CA 0.743 58.980 58.200 0.061 0.000 0.964 76 S CB -0.046 63.215 63.200 0.103 0.000 0.763 76 S HN 0.366 nan 8.310 nan 0.000 0.512 77 I N -2.352 118.165 120.570 -0.089 0.000 4.738 77 I HA 0.207 4.377 4.170 0.000 0.000 0.315 77 I C 0.040 175.890 176.117 -0.444 0.000 1.214 77 I CA 0.076 61.185 61.300 -0.318 0.000 1.337 77 I CB 0.716 38.408 38.000 -0.513 0.000 1.433 77 I HN 0.161 nan 8.210 nan 0.000 0.472 78 Y N 1.059 121.323 120.300 -0.059 0.000 2.774 78 Y HA 0.460 5.010 4.550 0.000 0.000 0.305 78 Y C 1.708 177.580 175.900 -0.047 0.000 1.067 78 Y CA -0.146 57.912 58.100 -0.069 0.000 1.304 78 Y CB 0.342 38.742 38.460 -0.100 0.000 1.209 78 Y HN 0.043 nan 8.280 nan 0.000 0.543 79 A N 0.232 123.085 122.820 0.056 0.000 1.855 79 A HA -0.176 4.144 4.320 0.000 0.000 0.215 79 A C 2.302 179.900 177.584 0.023 0.000 1.191 79 A CA 2.149 54.213 52.037 0.045 0.000 0.613 79 A CB -0.972 18.045 19.000 0.028 0.000 0.829 79 A HN 0.431 nan 8.150 nan 0.000 0.442 80 V N -1.272 118.644 119.914 0.004 0.000 2.626 80 V HA -0.137 3.983 4.120 0.000 0.000 0.252 80 V C 1.703 177.764 176.094 -0.056 0.000 1.067 80 V CA 2.614 64.901 62.300 -0.021 0.000 1.081 80 V CB -0.838 30.971 31.823 -0.024 0.000 0.686 80 V HN 0.503 nan 8.190 nan 0.000 0.468 81 E N 0.409 120.587 120.200 -0.037 0.000 2.478 81 E HA 0.126 4.476 4.350 0.000 0.000 0.198 81 E C 1.621 178.081 176.600 -0.233 0.000 1.046 81 E CA 1.024 57.355 56.400 -0.115 0.000 0.870 81 E CB -0.103 29.584 29.700 -0.021 0.000 0.818 81 E HN 0.679 nan 8.360 nan 0.000 0.527 82 L N -1.316 119.834 121.223 -0.123 0.000 2.858 82 L HA 0.338 4.678 4.340 0.000 0.000 0.251 82 L C 1.857 178.709 176.870 -0.030 0.000 1.149 82 L CA 0.123 54.912 54.840 -0.085 0.000 0.955 82 L CB 0.277 42.380 42.059 0.074 0.000 1.289 82 L HN 0.070 nan 8.230 nan 0.000 0.542 83 A N 0.779 123.567 122.820 -0.054 0.000 1.933 83 A HA -0.139 4.181 4.320 0.000 0.000 0.218 83 A C 2.508 180.086 177.584 -0.010 0.000 1.175 83 A CA 1.829 53.859 52.037 -0.013 0.000 0.628 83 A CB -0.376 18.611 19.000 -0.022 0.000 0.814 83 A HN 0.357 nan 8.150 nan 0.000 0.444 84 A N -1.292 121.475 122.820 -0.088 0.000 1.877 84 A HA -0.146 4.174 4.320 0.000 0.000 0.216 84 A C 1.978 179.606 177.584 0.073 0.000 1.186 84 A CA 1.460 53.456 52.037 -0.069 0.000 0.620 84 A CB -0.780 18.103 19.000 -0.195 0.000 0.822 84 A HN 0.721 nan 8.150 nan 0.000 0.443 85 W N 0.232 121.515 121.300 -0.028 0.000 2.402 85 W HA -0.013 4.647 4.660 -0.000 0.000 0.286 85 W C 2.404 178.943 176.519 0.034 0.000 1.221 85 W CA 0.973 58.315 57.345 -0.005 0.000 1.257 85 W CB -0.581 28.853 29.460 -0.043 0.000 1.120 85 W HN 0.380 nan 8.180 nan 0.000 0.551 86 R N -0.656 119.997 120.500 0.256 0.000 2.193 86 R HA 0.004 4.344 4.340 0.000 0.000 0.213 86 R C 2.429 178.802 176.300 0.122 0.000 1.055 86 R CA 1.036 57.236 56.100 0.167 0.000 0.995 86 R CB -0.810 29.569 30.300 0.131 0.000 0.893 86 R HN 0.134 nan 8.270 nan 0.000 0.459 87 G N 1.195 110.062 108.800 0.112 0.000 2.404 87 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 87 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 87 G C 1.148 176.102 174.900 0.092 0.000 1.174 87 G CA 0.296 45.446 45.100 0.082 0.000 0.780 87 G HN 0.277 nan 8.290 nan 0.000 0.537 88 E N -0.424 119.852 120.200 0.126 0.000 2.274 88 E HA 0.198 4.548 4.350 0.000 0.000 0.194 88 E C 1.734 178.397 176.600 0.105 0.000 0.996 88 E CA 0.393 56.864 56.400 0.119 0.000 0.840 88 E CB -0.040 29.758 29.700 0.162 0.000 0.772 88 E HN 0.440 nan 8.360 nan 0.000 0.491 89 G N 1.524 110.394 108.800 0.117 0.000 2.142 89 G HA2 -0.217 3.743 3.960 0.000 0.000 0.225 89 G HA3 -0.217 3.743 3.960 0.000 0.000 0.225 89 G C -0.227 174.729 174.900 0.093 0.000 1.015 89 G CA -0.250 44.908 45.100 0.096 0.000 0.716 89 G HN -0.050 nan 8.290 nan 0.000 0.508 90 K N 0.470 120.940 120.400 0.117 0.000 2.368 90 K HA 0.181 4.501 4.320 0.000 0.000 0.282 90 K C 0.701 177.346 176.600 0.074 0.000 1.035 90 K CA -0.258 56.078 56.287 0.081 0.000 0.973 90 K CB 1.019 33.550 32.500 0.051 0.000 0.957 90 K HN 0.366 nan 8.250 nan 0.000 0.474 91 K N 4.256 124.683 120.400 0.044 0.000 2.363 91 K HA 0.110 4.430 4.320 0.000 0.000 0.289 91 K C -0.292 176.337 176.600 0.049 0.000 1.063 91 K CA -0.040 56.275 56.287 0.047 0.000 0.967 91 K CB 0.188 32.707 32.500 0.032 0.000 0.987 91 K HN 0.403 nan 8.250 nan 0.000 0.473 92 L N 2.775 124.048 121.223 0.084 0.000 2.344 92 L HA 0.697 5.037 4.340 0.000 0.000 0.272 92 L C -0.237 176.695 176.870 0.104 0.000 1.035 92 L CA -0.943 53.958 54.840 0.103 0.000 0.807 92 L CB 1.827 43.978 42.059 0.152 0.000 1.237 92 L HN 0.656 nan 8.230 nan 0.000 0.442 93 A N 1.776 124.660 122.820 0.107 0.000 2.488 93 A HA 0.552 4.872 4.320 0.000 0.000 0.298 93 A C -1.244 176.396 177.584 0.093 0.000 1.044 93 A CA -0.524 51.575 52.037 0.104 0.000 0.693 93 A CB 1.889 20.965 19.000 0.126 0.000 1.272 93 A HN 0.742 nan 8.150 nan 0.000 0.402 94 E N 1.858 122.096 120.200 0.062 0.000 2.158 94 E HA 0.561 4.911 4.350 0.000 0.000 0.271 94 E C -1.247 175.370 176.600 0.029 0.000 0.911 94 E CA -0.590 55.835 56.400 0.042 0.000 0.767 94 E CB 1.518 31.224 29.700 0.011 0.000 1.120 94 E HN 0.449 nan 8.360 nan 0.000 0.405 95 V N 5.540 125.467 119.914 0.021 0.000 2.432 95 V HA 0.280 4.400 4.120 0.000 0.000 0.271 95 V C 0.435 176.534 176.094 0.009 0.000 1.046 95 V CA -0.351 61.954 62.300 0.007 0.000 0.945 95 V CB 0.391 32.199 31.823 -0.025 0.000 0.992 95 V HN 0.543 nan 8.190 nan 0.000 0.471 96 V N 2.155 122.085 119.914 0.027 0.000 3.158 96 V HA 0.639 4.759 4.120 0.000 0.000 0.311 96 V C -0.161 175.930 176.094 -0.005 0.000 1.181 96 V CA -0.993 61.318 62.300 0.019 0.000 1.054 96 V CB 1.915 33.763 31.823 0.041 0.000 1.085 96 V HN 0.722 nan 8.190 nan 0.000 0.446 97 Q N -0.190 119.545 119.800 -0.107 0.000 2.451 97 Q HA -0.230 4.110 4.340 0.000 0.000 0.305 97 Q C -0.700 175.343 176.000 0.071 0.000 1.345 97 Q CA 0.825 56.545 55.803 -0.139 0.000 0.854 97 Q CB -1.469 27.116 28.738 -0.254 0.000 1.162 97 Q HN 0.968 nan 8.270 nan 0.000 0.440 98 F N 0.766 120.721 119.950 0.008 0.000 2.390 98 F HA 0.537 5.064 4.527 0.000 0.000 0.361 98 F C 0.096 175.935 175.800 0.064 0.000 1.124 98 F CA -0.761 57.267 58.000 0.047 0.000 1.149 98 F CB 0.508 39.577 39.000 0.115 0.000 1.160 98 F HN 0.204 nan 8.300 nan 0.000 0.501 99 A N 7.530 130.277 122.820 -0.121 0.000 2.587 99 A HA 0.855 5.175 4.320 0.000 0.000 0.293 99 A C -1.390 176.041 177.584 -0.254 0.000 1.087 99 A CA -0.850 51.035 52.037 -0.253 0.000 0.692 99 A CB 1.705 20.633 19.000 -0.120 0.000 1.291 99 A HN 0.664 nan 8.150 nan 0.000 0.407 100 M N 1.365 120.799 119.600 -0.277 0.000 2.446 100 M HA 0.316 4.796 4.480 0.000 0.000 0.294 100 M C -1.848 174.296 176.300 -0.259 0.000 1.158 100 M CA -0.602 54.532 55.300 -0.276 0.000 0.899 100 M CB 2.308 34.664 32.600 -0.408 0.000 1.687 100 M HN 0.795 nan 8.290 nan 0.000 0.455 101 D N 1.379 121.689 120.400 -0.150 0.000 2.412 101 D HA 0.263 4.903 4.640 0.000 0.000 0.224 101 D C 0.852 177.112 176.300 -0.067 0.000 1.093 101 D CA 0.010 53.971 54.000 -0.066 0.000 0.850 101 D CB 0.674 41.482 40.800 0.013 0.000 1.046 101 D HN 0.504 nan 8.370 nan 0.000 0.507 102 H N 1.604 120.694 119.070 0.034 0.000 2.428 102 H HA -0.077 4.479 4.556 -0.000 0.000 0.296 102 H C 1.779 177.145 175.328 0.063 0.000 1.062 102 H CA 1.636 57.706 56.048 0.037 0.000 1.350 102 H CB 0.198 29.954 29.762 -0.010 0.000 1.403 102 H HN 0.480 nan 8.280 nan 0.000 0.533 103 T N -0.674 113.970 114.554 0.150 0.000 2.985 103 T HA -0.061 4.289 4.350 0.000 0.000 0.266 103 T C 2.055 176.792 174.700 0.061 0.000 1.076 103 T CA 0.301 62.454 62.100 0.088 0.000 1.135 103 T CB -0.316 68.588 68.868 0.060 0.000 0.890 103 T HN 0.023 nan 8.240 nan 0.000 0.480 104 L N -0.003 121.262 121.223 0.070 0.000 2.109 104 L HA 0.231 4.571 4.340 0.000 0.000 0.207 104 L C 2.203 179.093 176.870 0.034 0.000 1.086 104 L CA 1.292 56.168 54.840 0.059 0.000 0.760 104 L CB -1.309 40.801 42.059 0.084 0.000 0.910 104 L HN 0.403 nan 8.230 nan 0.000 0.437 105 Y N 0.584 120.825 120.300 -0.099 0.000 2.200 105 Y HA -0.251 4.299 4.550 0.000 0.000 0.290 105 Y C 2.615 178.408 175.900 -0.178 0.000 1.137 105 Y CA 2.158 60.091 58.100 -0.279 0.000 1.163 105 Y CB -0.047 38.167 38.460 -0.410 0.000 0.988 105 Y HN 0.405 nan 8.280 nan 0.000 0.518 106 E N -0.189 120.005 120.200 -0.010 0.000 2.268 106 E HA -0.159 4.191 4.350 0.000 0.000 0.195 106 E C 2.137 178.673 176.600 -0.106 0.000 0.995 106 E CA 0.831 57.203 56.400 -0.048 0.000 0.836 106 E CB -0.213 29.514 29.700 0.044 0.000 0.763 106 E HN 0.569 nan 8.360 nan 0.000 0.491 107 A N 0.182 122.947 122.820 -0.092 0.000 1.897 107 A HA -0.111 4.209 4.320 0.000 0.000 0.215 107 A C 2.242 179.759 177.584 -0.112 0.000 1.181 107 A CA 1.576 53.568 52.037 -0.075 0.000 0.620 107 A CB -0.309 18.668 19.000 -0.039 0.000 0.821 107 A HN 0.262 nan 8.150 nan 0.000 0.443 108 V N -3.825 115.982 119.914 -0.179 0.000 3.307 108 V HA 0.423 4.543 4.120 0.000 0.000 0.253 108 V C 2.069 178.009 176.094 -0.258 0.000 1.149 108 V CA 1.062 63.254 62.300 -0.180 0.000 1.112 108 V CB -0.410 31.329 31.823 -0.139 0.000 0.777 108 V HN 0.442 nan 8.190 nan 0.000 0.464 109 A N 0.039 122.597 122.820 -0.437 0.000 2.343 109 A HA 0.555 4.875 4.320 0.000 0.000 0.223 109 A C 1.976 179.404 177.584 -0.260 0.000 1.214 109 A CA 0.759 52.521 52.037 -0.460 0.000 0.900 109 A CB -0.133 18.290 19.000 -0.961 0.000 0.942 109 A HN 1.455 nan 8.150 nan 0.000 0.507 110 G N -1.736 106.948 108.800 -0.194 0.000 2.155 110 G HA2 0.173 4.133 3.960 0.000 0.000 0.257 110 G HA3 0.173 4.133 3.960 0.000 0.000 0.257 110 G C 0.316 175.187 174.900 -0.049 0.000 0.983 110 G CA 0.779 45.822 45.100 -0.095 0.000 0.676 110 G HN 1.974 nan 8.290 nan 0.000 0.528 111 A N -1.353 121.446 122.820 -0.035 0.000 2.601 111 A HA 0.708 5.028 4.320 0.000 0.000 0.291 111 A C -0.301 177.381 177.584 0.163 0.000 1.075 111 A CA -0.549 51.519 52.037 0.051 0.000 0.671 111 A CB 0.894 19.930 19.000 0.060 0.000 1.277 111 A HN 0.246 nan 8.150 nan 0.000 0.417 112 K N 0.894 121.377 120.400 0.138 0.000 2.326 112 K HA 0.362 4.682 4.320 0.000 0.000 0.275 112 K C -2.427 174.245 176.600 0.121 0.000 1.018 112 K CA -1.195 55.182 56.287 0.150 0.000 0.962 112 K CB 0.239 32.775 32.500 0.059 0.000 0.953 112 K HN 0.390 nan 8.250 nan 0.000 0.475 113 P HA -0.044 nan 4.420 nan 0.000 0.264 113 P C -0.519 176.679 177.300 -0.171 0.000 1.183 113 P CA 0.219 63.077 63.100 -0.402 0.000 0.763 113 P CB 0.439 31.874 31.700 -0.441 0.000 0.807 114 S N 3.849 119.450 115.700 -0.164 0.000 2.617 114 S HA 0.294 4.764 4.470 0.000 0.000 0.269 114 S C -1.670 172.817 174.600 -0.188 0.000 1.292 114 S CA -1.176 56.944 58.200 -0.134 0.000 1.010 114 S CB 0.151 63.334 63.200 -0.027 0.000 0.944 114 S HN 0.278 nan 8.310 nan 0.000 0.536 115 P HA -0.064 nan 4.420 nan 0.000 0.220 115 P C 0.701 177.882 177.300 -0.199 0.000 1.144 115 P CA 0.968 63.903 63.100 -0.274 0.000 0.800 115 P CB -0.140 31.350 31.700 -0.350 0.000 0.772 116 F N 0.207 120.131 119.950 -0.043 0.000 2.269 116 F HA -0.119 4.408 4.527 -0.000 0.000 0.301 116 F C 2.173 177.935 175.800 -0.065 0.000 1.082 116 F CA 0.763 58.744 58.000 -0.032 0.000 1.360 116 F CB -1.060 37.937 39.000 -0.004 0.000 1.041 116 F HN -0.031 nan 8.300 nan 0.000 0.512 117 E N 0.384 120.625 120.200 0.069 0.000 2.058 117 E HA -0.209 4.141 4.350 0.000 0.000 0.194 117 E C 2.516 179.063 176.600 -0.088 0.000 0.997 117 E CA 1.343 57.745 56.400 0.004 0.000 0.801 117 E CB -0.921 28.740 29.700 -0.065 0.000 0.746 117 E HN 0.336 nan 8.360 nan 0.000 0.450 118 A N 1.562 124.279 122.820 -0.172 0.000 1.933 118 A HA -0.091 4.229 4.320 0.000 0.000 0.218 118 A C 2.431 179.584 177.584 -0.718 0.000 1.175 118 A CA 2.129 53.897 52.037 -0.448 0.000 0.628 118 A CB -0.574 18.190 19.000 -0.394 0.000 0.814 118 A HN 0.272 nan 8.150 nan 0.000 0.444 119 A N 0.263 122.935 122.820 -0.248 0.000 1.972 119 A HA -0.071 4.249 4.320 0.000 0.000 0.219 119 A C 2.443 180.018 177.584 -0.015 0.000 1.169 119 A CA 2.197 54.224 52.037 -0.016 0.000 0.635 119 A CB -0.801 18.327 19.000 0.213 0.000 0.810 119 A HN 0.876 nan 8.150 nan 0.000 0.446 120 S N -0.276 115.397 115.700 -0.045 0.000 2.414 120 S HA 0.058 4.528 4.470 0.000 0.000 0.227 120 S C 1.823 176.363 174.600 -0.101 0.000 1.022 120 S CA 0.953 59.129 58.200 -0.040 0.000 0.958 120 S CB -0.528 62.669 63.200 -0.004 0.000 0.797 120 S HN 0.431 nan 8.310 nan 0.000 0.493 121 L N 0.027 121.147 121.223 -0.171 0.000 2.056 121 L HA 0.010 4.350 4.340 0.000 0.000 0.207 121 L C 2.481 179.275 176.870 -0.127 0.000 1.078 121 L CA 1.508 56.231 54.840 -0.194 0.000 0.749 121 L CB -0.530 41.400 42.059 -0.215 0.000 0.901 121 L HN 0.314 nan 8.230 nan 0.000 0.433 122 F N -0.171 119.671 119.950 -0.180 0.000 2.102 122 F HA -0.255 4.272 4.527 0.000 0.000 0.298 122 F C 2.677 178.361 175.800 -0.193 0.000 1.105 122 F CA 1.156 59.052 58.000 -0.173 0.000 1.239 122 F CB -0.586 38.374 39.000 -0.067 0.000 0.991 122 F HN 0.081 nan 8.300 nan 0.000 0.474 123 T N 0.467 115.047 114.554 0.043 0.000 2.699 123 T HA -0.328 4.022 4.350 0.000 0.000 0.268 123 T C 1.763 176.362 174.700 -0.167 0.000 1.036 123 T CA 1.702 63.756 62.100 -0.076 0.000 1.147 123 T CB -0.408 68.433 68.868 -0.044 0.000 0.862 123 T HN 0.214 nan 8.240 nan 0.000 0.446 124 M N 0.559 120.020 119.600 -0.232 0.000 2.117 124 M HA -0.081 4.399 4.480 0.000 0.000 0.262 124 M C 2.136 178.111 176.300 -0.543 0.000 1.065 124 M CA 1.282 56.330 55.300 -0.421 0.000 1.114 124 M CB -0.234 32.000 32.600 -0.610 0.000 1.361 124 M HN 0.063 nan 8.290 nan 0.000 0.408 125 V N -0.000 119.645 119.914 -0.448 0.000 2.358 125 V HA -0.241 3.879 4.120 0.000 0.000 0.246 125 V C 2.233 178.248 176.094 -0.132 0.000 1.047 125 V CA 1.536 63.670 62.300 -0.277 0.000 1.035 125 V CB -0.735 31.003 31.823 -0.142 0.000 0.658 125 V HN 0.506 nan 8.190 nan 0.000 0.452 126 L N 0.209 121.314 121.223 -0.196 0.000 2.093 126 L HA -0.128 4.212 4.340 0.000 0.000 0.208 126 L C 2.505 179.219 176.870 -0.259 0.000 1.085 126 L CA 2.457 57.123 54.840 -0.289 0.000 0.755 126 L CB -0.804 40.973 42.059 -0.471 0.000 0.904 126 L HN 0.443 nan 8.230 nan 0.000 0.435 127 T N -1.938 112.499 114.554 -0.194 0.000 2.737 127 T HA -0.264 4.086 4.350 0.000 0.000 0.265 127 T C 1.727 176.388 174.700 -0.065 0.000 1.038 127 T CA 1.724 63.744 62.100 -0.134 0.000 1.144 127 T CB -0.834 67.975 68.868 -0.098 0.000 0.866 127 T HN 0.446 nan 8.240 nan 0.000 0.434 128 Y N 2.369 122.595 120.300 -0.123 0.000 2.128 128 Y HA -0.118 4.432 4.550 0.000 0.000 0.284 128 Y C 2.648 178.506 175.900 -0.070 0.000 1.154 128 Y CA 1.229 59.307 58.100 -0.038 0.000 1.149 128 Y CB -0.647 37.870 38.460 0.095 0.000 0.976 128 Y HN 0.205 nan 8.280 nan 0.000 0.505 129 A N 0.065 122.926 122.820 0.068 0.000 1.933 129 A HA -0.144 4.176 4.320 0.000 0.000 0.218 129 A C 2.220 179.717 177.584 -0.145 0.000 1.175 129 A CA 1.773 53.796 52.037 -0.024 0.000 0.628 129 A CB -1.051 17.932 19.000 -0.028 0.000 0.814 129 A HN 0.571 nan 8.150 nan 0.000 0.444 130 L N -0.907 120.217 121.223 -0.165 0.000 2.156 130 L HA -0.127 4.213 4.340 0.000 0.000 0.208 130 L C 2.440 179.226 176.870 -0.140 0.000 1.095 130 L CA 1.293 56.053 54.840 -0.133 0.000 0.770 130 L CB -0.329 41.649 42.059 -0.136 0.000 0.914 130 L HN 0.449 nan 8.230 nan 0.000 0.439 131 E N -0.938 119.111 120.200 -0.252 0.000 2.230 131 E HA -0.067 4.283 4.350 0.000 0.000 0.192 131 E C 1.555 177.783 176.600 -0.620 0.000 0.987 131 E CA 1.051 57.227 56.400 -0.374 0.000 0.841 131 E CB 0.165 29.702 29.700 -0.272 0.000 0.783 131 E HN 0.384 nan 8.360 nan 0.000 0.481 132 T N 0.122 114.342 114.554 -0.556 0.000 3.129 132 T HA -0.019 4.331 4.350 0.000 0.000 0.251 132 T C -0.271 174.239 174.700 -0.316 0.000 1.117 132 T CA -0.006 61.790 62.100 -0.507 0.000 1.034 132 T CB 0.021 68.539 68.868 -0.583 0.000 0.968 132 T HN 0.183 nan 8.240 nan 0.000 0.526 133 H N -0.319 118.653 119.070 -0.162 0.000 2.713 133 H HA -0.115 4.441 4.556 0.000 0.000 0.311 133 H C 0.111 175.361 175.328 -0.129 0.000 1.175 133 H CA 0.037 56.004 56.048 -0.135 0.000 1.143 133 H CB -2.534 27.167 29.762 -0.103 0.000 1.434 133 H HN 0.440 nan 8.280 nan 0.000 0.418 134 I N 1.324 121.866 120.570 -0.047 0.000 2.556 134 I HA -0.061 4.109 4.170 0.000 0.000 0.284 134 I C 1.621 177.649 176.117 -0.147 0.000 1.114 134 I CA 0.300 61.565 61.300 -0.058 0.000 1.418 134 I CB 0.653 38.639 38.000 -0.025 0.000 1.394 134 I HN 0.096 nan 8.210 nan 0.000 0.552 135 D N 4.950 125.254 120.400 -0.161 0.000 2.144 135 D HA -0.056 4.584 4.640 0.000 0.000 0.207 135 D C -0.332 175.642 176.300 -0.544 0.000 0.970 135 D CA 1.658 55.459 54.000 -0.332 0.000 0.853 135 D CB 0.158 40.843 40.800 -0.191 0.000 1.007 135 D HN 0.347 nan 8.370 nan 0.000 0.469 136 Y N -0.199 119.976 120.300 -0.210 0.000 2.391 136 Y HA 0.368 4.918 4.550 -0.000 0.000 0.341 136 Y C -0.520 175.316 175.900 -0.107 0.000 0.965 136 Y CA -1.039 56.913 58.100 -0.247 0.000 1.067 136 Y CB 1.910 39.977 38.460 -0.655 0.000 1.199 136 Y HN -0.239 nan 8.280 nan 0.000 0.450 137 L N 4.287 125.579 121.223 0.116 0.000 2.272 137 L HA 0.454 4.794 4.340 0.000 0.000 0.284 137 L C -0.684 176.346 176.870 0.267 0.000 1.045 137 L CA -0.457 54.474 54.840 0.152 0.000 0.842 137 L CB -0.213 41.918 42.059 0.120 0.000 1.224 137 L HN 0.761 nan 8.230 nan 0.000 0.430 138 C N 4.251 123.673 119.300 0.203 0.000 2.362 138 C HA 0.657 5.117 4.460 0.000 0.000 0.363 138 C C 0.351 175.379 174.990 0.063 0.000 1.220 138 C CA -1.013 58.111 59.018 0.176 0.000 2.379 138 C CB 0.934 28.765 27.740 0.150 0.000 2.351 138 C HN 0.677 nan 8.230 nan 0.000 0.582 139 I N 0.718 121.264 120.570 -0.040 0.000 2.722 139 I HA 0.232 4.402 4.170 0.000 0.000 0.292 139 I C -0.805 175.176 176.117 -0.226 0.000 1.267 139 I CA 0.250 61.434 61.300 -0.193 0.000 1.036 139 I CB 2.054 39.785 38.000 -0.449 0.000 1.281 139 I HN 0.594 nan 8.210 nan 0.000 0.423 140 S N 6.785 122.369 115.700 -0.194 0.000 2.669 140 S HA 0.651 5.121 4.470 0.000 0.000 0.315 140 S C -0.534 173.984 174.600 -0.137 0.000 1.106 140 S CA -0.493 57.595 58.200 -0.188 0.000 1.107 140 S CB 0.639 63.724 63.200 -0.192 0.000 0.990 140 S HN 0.426 nan 8.310 nan 0.000 0.471 141 I N 0.737 121.225 120.570 -0.137 0.000 2.910 141 I HA 0.607 4.777 4.170 0.000 0.000 0.310 141 I C 0.041 176.169 176.117 0.018 0.000 1.043 141 I CA -1.085 60.184 61.300 -0.053 0.000 1.053 141 I CB 1.173 39.118 38.000 -0.091 0.000 1.242 141 I HN 0.317 nan 8.210 nan 0.000 0.452 142 N N 3.107 121.860 118.700 0.088 0.000 2.513 142 N HA 0.209 4.949 4.740 0.000 0.000 0.268 142 N C -1.906 173.627 175.510 0.038 0.000 1.180 142 N CA -1.366 51.710 53.050 0.044 0.000 0.948 142 N CB 1.508 40.029 38.487 0.056 0.000 1.083 142 N HN 0.412 nan 8.380 nan 0.000 0.455 143 P HA -0.156 nan 4.420 nan 0.000 0.224 143 P C 0.913 178.219 177.300 0.009 0.000 1.142 143 P CA 1.260 64.382 63.100 0.035 0.000 0.778 143 P CB 0.108 31.829 31.700 0.035 0.000 0.764 144 K N -1.433 118.914 120.400 -0.088 0.000 2.296 144 K HA -0.109 4.211 4.320 0.000 0.000 0.200 144 K C 0.996 177.512 176.600 -0.141 0.000 1.048 144 K CA 1.111 57.300 56.287 -0.163 0.000 0.966 144 K CB -0.549 31.790 32.500 -0.268 0.000 0.754 144 K HN 0.268 nan 8.250 nan 0.000 0.466 145 H N 0.705 119.892 119.070 0.194 0.000 2.549 145 H HA 0.065 4.621 4.556 -0.000 0.000 0.279 145 H C 0.659 176.206 175.328 0.365 0.000 1.018 145 H CA 0.388 56.616 56.048 0.300 0.000 1.175 145 H CB 0.303 30.339 29.762 0.457 0.000 1.485 145 H HN 0.460 nan 8.280 nan 0.000 0.543 146 D N 0.718 121.294 120.400 0.293 0.000 2.123 146 D HA -0.166 4.474 4.640 0.000 0.000 0.196 146 D C 2.344 178.773 176.300 0.215 0.000 0.992 146 D CA 1.859 55.997 54.000 0.231 0.000 0.833 146 D CB 0.280 41.157 40.800 0.128 0.000 0.954 146 D HN 0.181 nan 8.370 nan 0.000 0.455 147 T N -1.727 112.939 114.554 0.187 0.000 2.867 147 T HA -0.160 4.190 4.350 0.000 0.000 0.268 147 T C 1.690 176.485 174.700 0.159 0.000 1.057 147 T CA 1.137 63.325 62.100 0.147 0.000 1.136 147 T CB -0.662 68.276 68.868 0.118 0.000 0.874 147 T HN 0.273 nan 8.240 nan 0.000 0.466 148 F N 0.656 120.643 119.950 0.062 0.000 2.084 148 F HA 0.028 4.555 4.527 0.000 0.000 0.296 148 F C 1.759 177.507 175.800 -0.087 0.000 1.111 148 F CA 1.184 59.154 58.000 -0.050 0.000 1.224 148 F CB -0.733 38.169 39.000 -0.164 0.000 0.991 148 F HN 0.233 nan 8.300 nan 0.000 0.471 149 Y N 0.457 120.686 120.300 -0.119 0.000 2.421 149 Y HA -0.159 4.391 4.550 0.000 0.000 0.292 149 Y C 2.898 178.760 175.900 -0.063 0.000 1.136 149 Y CA 1.243 59.190 58.100 -0.255 0.000 1.255 149 Y CB -0.620 37.736 38.460 -0.174 0.000 0.991 149 Y HN 0.261 nan 8.280 nan 0.000 0.552 150 S N -0.510 115.254 115.700 0.107 0.000 2.436 150 S HA -0.089 4.381 4.470 0.000 0.000 0.228 150 S C 1.724 176.342 174.600 0.030 0.000 1.014 150 S CA 0.622 58.885 58.200 0.104 0.000 0.950 150 S CB -0.649 62.607 63.200 0.094 0.000 0.784 150 S HN 0.479 nan 8.310 nan 0.000 0.504 151 L N 0.529 121.719 121.223 -0.055 0.000 2.179 151 L HA 0.168 4.508 4.340 0.000 0.000 0.208 151 L C 2.528 179.332 176.870 -0.110 0.000 1.096 151 L CA 0.697 55.492 54.840 -0.075 0.000 0.779 151 L CB -0.437 41.574 42.059 -0.079 0.000 0.922 151 L HN 0.315 nan 8.230 nan 0.000 0.443 152 L N -0.152 120.941 121.223 -0.218 0.000 2.275 152 L HA -0.091 4.249 4.340 0.000 0.000 0.215 152 L C 1.292 178.178 176.870 0.027 0.000 1.119 152 L CA 1.194 55.957 54.840 -0.128 0.000 0.790 152 L CB -0.295 41.637 42.059 -0.211 0.000 0.919 152 L HN 0.595 nan 8.230 nan 0.000 0.443 153 G N -1.420 107.416 108.800 0.060 0.000 2.148 153 G HA2 -0.220 3.740 3.960 0.000 0.000 0.157 153 G HA3 -0.220 3.740 3.960 0.000 0.000 0.157 153 G C -0.134 174.740 174.900 -0.042 0.000 1.012 153 G CA -0.714 44.385 45.100 -0.002 0.000 0.677 153 G HN 0.089 nan 8.290 nan 0.000 0.506 154 F N 2.265 122.231 119.950 0.027 0.000 2.424 154 F HA 0.531 5.058 4.527 0.000 0.000 0.356 154 F C 1.173 177.004 175.800 0.051 0.000 1.110 154 F CA 0.003 58.033 58.000 0.051 0.000 1.161 154 F CB 1.477 40.502 39.000 0.041 0.000 1.115 154 F HN -0.069 nan 8.300 nan 0.000 0.507 155 T N 3.793 118.457 114.554 0.183 0.000 2.869 155 T HA 0.075 4.425 4.350 0.000 0.000 0.295 155 T C -0.110 174.659 174.700 0.114 0.000 0.987 155 T CA -0.506 61.671 62.100 0.128 0.000 1.109 155 T CB 0.749 69.684 68.868 0.112 0.000 0.932 155 T HN 0.512 nan 8.240 nan 0.000 0.518 156 Q N 2.328 122.165 119.800 0.061 0.000 2.297 156 Q HA 0.234 4.574 4.340 0.000 0.000 0.267 156 Q C 0.620 176.598 176.000 -0.037 0.000 1.006 156 Q CA -0.049 55.759 55.803 0.009 0.000 0.896 156 Q CB 0.236 28.976 28.738 0.003 0.000 1.186 156 Q HN 0.784 nan 8.270 nan 0.000 0.392 157 I N 0.451 120.964 120.570 -0.096 0.000 4.327 157 I HA 0.515 4.685 4.170 0.000 0.000 0.331 157 I C 0.415 176.410 176.117 -0.205 0.000 1.348 157 I CA -0.328 60.871 61.300 -0.168 0.000 1.152 157 I CB 1.187 39.065 38.000 -0.203 0.000 1.151 157 I HN 0.424 nan 8.210 nan 0.000 0.410 158 G N 1.116 109.779 108.800 -0.228 0.000 2.612 158 G HA2 0.760 4.720 3.960 0.000 0.000 0.298 158 G HA3 0.760 4.720 3.960 0.000 0.000 0.298 158 G C -0.901 174.001 174.900 0.003 0.000 1.336 158 G CA -0.345 44.668 45.100 -0.146 0.000 0.953 158 G HN 0.323 nan 8.290 nan 0.000 0.482 159 A N 0.467 123.379 122.820 0.154 0.000 2.327 159 A HA 0.585 4.905 4.320 0.000 0.000 0.255 159 A C 0.279 177.966 177.584 0.171 0.000 1.099 159 A CA -0.427 51.680 52.037 0.117 0.000 0.801 159 A CB 0.573 19.621 19.000 0.080 0.000 1.062 159 A HN 1.502 nan 8.150 nan 0.000 0.496 160 L N 0.682 121.967 121.223 0.103 0.000 2.500 160 L HA 0.313 4.653 4.340 0.000 0.000 0.272 160 L C -0.006 176.921 176.870 0.095 0.000 1.149 160 L CA 1.064 55.965 54.840 0.102 0.000 0.897 160 L CB -0.782 41.317 42.059 0.068 0.000 1.178 160 L HN 0.643 nan 8.230 nan 0.000 0.473 161 K N 3.659 124.119 120.400 0.099 0.000 2.444 161 K HA 0.324 4.644 4.320 0.000 0.000 0.252 161 K C -1.127 175.518 176.600 0.075 0.000 0.993 161 K CA -0.961 55.348 56.287 0.036 0.000 0.847 161 K CB 1.568 33.991 32.500 -0.128 0.000 1.340 161 K HN 0.580 nan 8.250 nan 0.000 0.446 162 H N 2.020 121.093 119.070 0.005 0.000 2.846 162 H HA 0.055 4.611 4.556 0.000 0.000 0.278 162 H C -1.129 174.257 175.328 0.096 0.000 1.117 162 H CA -0.138 55.938 56.048 0.046 0.000 1.406 162 H CB 0.277 30.056 29.762 0.029 0.000 1.445 162 H HN 0.429 nan 8.280 nan 0.000 0.469 163 Y N 5.338 125.387 120.300 -0.418 0.000 2.624 163 Y HA 0.126 4.676 4.550 -0.000 0.000 0.354 163 Y C 1.323 176.960 175.900 -0.438 0.000 1.051 163 Y CA -0.234 57.671 58.100 -0.325 0.000 1.377 163 Y CB 0.292 38.638 38.460 -0.190 0.000 1.168 163 Y HN 0.853 nan 8.280 nan 0.000 0.525 164 G N 3.098 111.778 108.800 -0.199 0.000 2.470 164 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 164 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 164 G C 1.513 176.264 174.900 -0.249 0.000 1.121 164 G CA 1.115 46.114 45.100 -0.169 0.000 0.766 164 G HN 0.626 nan 8.290 nan 0.000 0.553 165 T N 0.688 114.941 114.554 -0.501 0.000 2.684 165 T HA -0.144 4.206 4.350 0.000 0.000 0.267 165 T C 2.413 176.912 174.700 -0.334 0.000 1.036 165 T CA 1.946 63.727 62.100 -0.532 0.000 1.148 165 T CB -0.256 68.015 68.868 -0.995 0.000 0.863 165 T HN 0.398 nan 8.240 nan 0.000 0.436 166 V N -1.035 118.637 119.914 -0.403 0.000 3.578 166 V HA 0.419 4.539 4.120 0.000 0.000 0.290 166 V C 0.568 176.607 176.094 -0.091 0.000 1.376 166 V CA 0.051 62.254 62.300 -0.161 0.000 1.083 166 V CB -0.983 30.701 31.823 -0.232 0.000 0.911 166 V HN 0.460 nan 8.190 nan 0.000 0.433 167 N N 1.056 119.664 118.700 -0.152 0.000 2.725 167 N HA -0.162 4.578 4.740 0.000 0.000 0.251 167 N C -0.376 175.152 175.510 0.031 0.000 1.031 167 N CA 1.015 54.044 53.050 -0.034 0.000 0.720 167 N CB -1.242 37.315 38.487 0.116 0.000 0.930 167 N HN 1.288 nan 8.380 nan 0.000 0.543 168 A N -0.559 122.173 122.820 -0.146 0.000 2.587 168 A HA 0.761 5.081 4.320 0.000 0.000 0.293 168 A C -2.890 174.677 177.584 -0.028 0.000 1.087 168 A CA -1.248 50.791 52.037 0.003 0.000 0.692 168 A CB 1.449 20.438 19.000 -0.019 0.000 1.291 168 A HN 0.100 nan 8.150 nan 0.000 0.407 169 P HA 0.443 nan 4.420 nan 0.000 0.268 169 P C -0.473 176.854 177.300 0.044 0.000 1.205 169 P CA 0.308 63.456 63.100 0.079 0.000 0.771 169 P CB 1.109 32.864 31.700 0.092 0.000 0.858 170 A N 3.362 126.216 122.820 0.058 0.000 2.423 170 A HA 0.812 5.133 4.320 0.000 0.000 0.304 170 A C -0.984 176.652 177.584 0.086 0.000 1.104 170 A CA -0.713 51.352 52.037 0.046 0.000 0.757 170 A CB 0.995 19.991 19.000 -0.007 0.000 1.313 170 A HN 0.456 nan 8.150 nan 0.000 0.423 171 I N 0.827 121.410 120.570 0.021 0.000 2.533 171 I HA 0.541 4.711 4.170 0.000 0.000 0.290 171 I C 0.313 176.301 176.117 -0.215 0.000 1.056 171 I CA -0.550 60.734 61.300 -0.026 0.000 1.057 171 I CB 2.169 40.163 38.000 -0.009 0.000 1.240 171 I HN 0.755 nan 8.210 nan 0.000 0.423 172 A N 7.279 129.806 122.820 -0.488 0.000 2.289 172 A HA 0.785 5.105 4.320 0.000 0.000 0.298 172 A C -0.288 177.111 177.584 -0.310 0.000 1.208 172 A CA -0.348 51.291 52.037 -0.662 0.000 0.845 172 A CB 0.359 18.528 19.000 -1.385 0.000 1.125 172 A HN 0.772 nan 8.150 nan 0.000 0.517 173 R N 0.825 121.220 120.500 -0.175 0.000 2.867 173 R HA 0.829 5.169 4.340 0.000 0.000 0.268 173 R C -0.842 175.582 176.300 0.207 0.000 1.014 173 R CA -0.656 55.459 56.100 0.025 0.000 0.946 173 R CB 2.491 32.837 30.300 0.077 0.000 1.208 173 R HN 0.859 nan 8.270 nan 0.000 0.477 174 A N 1.249 124.291 122.820 0.370 0.000 2.572 174 A HA 0.684 5.004 4.320 0.000 0.000 0.295 174 A C -1.926 175.798 177.584 0.234 0.000 1.072 174 A CA -0.618 51.673 52.037 0.424 0.000 0.691 174 A CB 1.905 21.163 19.000 0.430 0.000 1.291 174 A HN 0.487 nan 8.150 nan 0.000 0.404 175 L N 0.928 122.153 121.223 0.004 0.000 2.376 175 L HA 0.594 4.934 4.340 0.000 0.000 0.275 175 L C -1.393 175.460 176.870 -0.028 0.000 0.987 175 L CA -0.446 54.217 54.840 -0.295 0.000 0.828 175 L CB 1.501 42.898 42.059 -1.102 0.000 1.249 175 L HN 0.687 nan 8.230 nan 0.000 0.409 176 Y N 5.093 125.307 120.300 -0.144 0.000 2.674 176 Y HA 0.184 4.734 4.550 0.000 0.000 0.354 176 Y C 0.977 176.715 175.900 -0.270 0.000 1.089 176 Y CA 0.094 57.938 58.100 -0.426 0.000 1.444 176 Y CB 0.505 38.770 38.460 -0.324 0.000 1.187 176 Y HN 0.591 nan 8.280 nan 0.000 0.523 177 V N 8.337 127.945 119.914 -0.510 0.000 2.287 177 V HA -0.246 3.874 4.120 0.000 0.000 0.248 177 V C -0.529 175.387 176.094 -0.296 0.000 1.053 177 V CA 2.086 64.179 62.300 -0.345 0.000 1.027 177 V CB -1.522 30.121 31.823 -0.299 0.000 0.646 177 V HN 0.569 nan 8.190 nan 0.000 0.447 178 P HA -0.180 nan 4.420 nan 0.000 0.215 178 P C 0.774 177.971 177.300 -0.172 0.000 1.163 178 P CA 1.480 64.341 63.100 -0.399 0.000 0.894 178 P CB -0.082 31.220 31.700 -0.664 0.000 0.791 179 E N -0.519 119.540 120.200 -0.233 0.000 2.434 179 E HA 0.018 4.368 4.350 0.000 0.000 0.243 179 E C 1.010 177.560 176.600 -0.083 0.000 1.250 179 E CA -0.384 55.964 56.400 -0.087 0.000 1.568 179 E CB -0.645 29.077 29.700 0.038 0.000 1.435 179 E HN 0.509 nan 8.360 nan 0.000 0.432 180 W N 1.758 122.956 121.300 -0.170 0.000 2.425 180 W HA -0.176 4.484 4.660 -0.000 0.000 0.277 180 W C 1.310 177.763 176.519 -0.111 0.000 1.231 180 W CA 0.697 57.945 57.345 -0.162 0.000 1.248 180 W CB -0.537 28.814 29.460 -0.181 0.000 1.117 180 W HN 0.147 nan 8.180 nan 0.000 0.568 181 R N 1.645 121.512 120.500 -1.055 0.000 2.161 181 R HA 0.023 4.363 4.340 0.000 0.000 0.213 181 R C 1.640 177.672 176.300 -0.446 0.000 1.055 181 R CA 1.295 56.806 56.100 -0.982 0.000 0.996 181 R CB -1.154 28.387 30.300 -1.264 0.000 0.901 181 R HN 0.103 nan 8.270 nan 0.000 0.456 182 S N 0.097 115.605 115.700 -0.320 0.000 2.699 182 S HA 0.179 4.649 4.470 0.000 0.000 0.251 182 S C 0.719 175.256 174.600 -0.105 0.000 1.179 182 S CA -0.537 57.559 58.200 -0.174 0.000 1.200 182 S CB 0.536 63.659 63.200 -0.129 0.000 0.848 182 S HN 0.409 nan 8.310 nan 0.000 0.472 183 Q N -0.304 119.430 119.800 -0.109 0.000 1.982 183 Q HA 0.155 4.495 4.340 0.000 0.000 0.208 183 Q C -0.066 175.904 176.000 -0.051 0.000 0.751 183 Q CA 0.121 55.890 55.803 -0.056 0.000 0.914 183 Q CB 1.447 30.164 28.738 -0.036 0.000 1.207 183 Q HN 0.563 nan 8.270 nan 0.000 0.433 184 T N -0.053 114.459 114.554 -0.070 0.000 2.918 184 T HA 0.619 4.969 4.350 0.000 0.000 0.286 184 T C -0.186 174.489 174.700 -0.042 0.000 1.026 184 T CA -0.445 61.630 62.100 -0.043 0.000 1.031 184 T CB 0.750 69.607 68.868 -0.018 0.000 1.046 184 T HN 0.071 nan 8.240 nan 0.000 0.479 185 L N 0.000 121.210 121.223 -0.022 0.000 2.949 185 L HA 0.000 4.340 4.340 0.000 0.000 0.249 185 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 185 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 185 L HN 0.000 nan 8.230 nan 0.000 0.502