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 1dof_1_A DATA FIRST_RESID 2 DATA SEQUENCE HVSPFDWRYG SEEIRRLFTN EAIINAYLEV ERALVCALEE LGVAERGCCE DATA SEQUENCE KVNKASVSAD EVXXXXXXXX HDILSLVLLL EQKSGCRYVH YGATSNDIID DATA SEQUENCE TAWALLIRRA LAAVKEKARA VGDQLASMAR KYKTLEMVGR THGQWAEPIT DATA SEQUENCE LGFKFANYYY ELYIAcRQLA LAEEFIRAKI GGAVGTMASW GELGLEVRRR DATA SEQUENCE VAERLGLPHH VITTQVAPRE SFAVLASALA LMAAVFERLA VEIRELSRPE DATA SEQUENCE IGEVVEGGXX XXXXXXXANP TASERIVSLA RYVRALTHVA FENVALWHER DATA SEQUENCE DLTNSANERV WIPEALLALD EILTSALRVL KNVYIDEERI TENLQKALPY DATA SEQUENCE ILTEFHMNRM IKEGASRAEA YKKAKEVKAL TFEYQKWPVE RLIEDALSLK DATA SEQUENCE Lc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.357 175.328 0.049 0.000 0.993 2 H CA 0.000 56.059 56.048 0.019 0.000 1.023 2 H CB 0.000 29.753 29.762 -0.016 0.000 1.292 3 V N 1.218 121.182 119.914 0.083 0.000 3.048 3 V HA 0.154 4.285 4.120 0.019 0.000 0.241 3 V C 1.688 177.848 176.094 0.111 0.000 1.129 3 V CA 1.367 63.719 62.300 0.086 0.000 1.128 3 V CB 1.004 32.866 31.823 0.066 0.000 0.849 3 V HN 0.850 nan 8.190 nan 0.000 0.475 4 S N 1.514 117.291 115.700 0.128 0.000 2.523 4 S HA 0.223 4.704 4.470 0.019 0.000 0.275 4 S C -1.240 173.378 174.600 0.029 0.000 1.281 4 S CA -1.189 57.067 58.200 0.094 0.000 1.050 4 S CB 1.286 64.589 63.200 0.171 0.000 0.937 4 S HN 0.191 nan 8.310 nan 0.000 0.492 5 P HA -0.016 nan 4.420 nan 0.000 0.225 5 P C 0.722 177.578 177.300 -0.741 0.000 1.148 5 P CA 1.023 63.687 63.100 -0.727 0.000 0.779 5 P CB -0.113 30.981 31.700 -1.010 0.000 0.780 6 F N 0.126 119.973 119.950 -0.172 0.000 2.699 6 F HA -0.046 4.493 4.527 0.019 0.000 0.298 6 F C 1.640 177.431 175.800 -0.015 0.000 1.154 6 F CA 0.558 58.514 58.000 -0.074 0.000 1.457 6 F CB -0.565 38.441 39.000 0.011 0.000 1.106 6 F HN -0.116 nan 8.300 nan 0.000 0.585 7 D N -1.043 119.464 120.400 0.177 0.000 2.317 7 D HA -0.096 4.555 4.640 0.019 0.000 0.211 7 D C 1.604 178.095 176.300 0.318 0.000 0.966 7 D CA 1.005 55.158 54.000 0.256 0.000 0.876 7 D CB -0.024 40.971 40.800 0.325 0.000 0.927 7 D HN 0.541 nan 8.370 nan 0.000 0.519 8 W N -1.597 119.685 121.300 -0.030 0.000 3.014 8 W HA 0.223 4.894 4.660 0.019 0.000 0.155 8 W C 1.583 178.042 176.519 -0.099 0.000 0.823 8 W CA -0.346 56.969 57.345 -0.050 0.000 1.258 8 W CB -0.075 29.347 29.460 -0.064 0.000 0.588 8 W HN -0.197 nan 8.180 nan 0.000 0.835 9 R N 0.410 120.140 120.500 -1.285 0.000 2.066 9 R HA 0.123 4.475 4.340 0.019 0.000 0.224 9 R C -0.104 175.770 176.300 -0.710 0.000 1.122 9 R CA 0.983 56.287 56.100 -1.328 0.000 0.974 9 R CB -0.194 28.713 30.300 -2.322 0.000 0.871 9 R HN 0.061 nan 8.270 nan 0.000 0.435 10 Y N -0.107 119.952 120.300 -0.401 0.000 2.341 10 Y HA 0.479 5.040 4.550 0.019 0.000 0.337 10 Y C 0.338 176.266 175.900 0.047 0.000 1.014 10 Y CA -0.507 57.486 58.100 -0.178 0.000 1.111 10 Y CB 2.269 40.570 38.460 -0.264 0.000 1.194 10 Y HN 0.370 nan 8.280 nan 0.000 0.462 11 G N 1.422 110.351 108.800 0.216 0.000 2.697 11 G HA2 -0.021 3.950 3.960 0.019 0.000 0.686 11 G HA3 -0.021 3.950 3.960 0.019 0.000 0.686 11 G C -0.681 174.287 174.900 0.114 0.000 1.179 11 G CA -0.673 44.532 45.100 0.175 0.000 0.765 11 G HN 0.880 nan 8.290 nan 0.000 0.649 12 S N -0.029 115.727 115.700 0.093 0.000 2.652 12 S HA 0.759 5.240 4.470 0.019 0.000 0.270 12 S C 1.601 176.249 174.600 0.080 0.000 1.243 12 S CA 1.037 59.279 58.200 0.072 0.000 0.999 12 S CB 1.638 64.869 63.200 0.051 0.000 0.973 12 S HN 2.257 nan 8.310 nan 0.000 0.544 13 E N 0.280 120.519 120.200 0.065 0.000 2.153 13 E HA -0.157 4.205 4.350 0.019 0.000 0.194 13 E C 1.794 178.423 176.600 0.049 0.000 0.988 13 E CA 1.597 58.033 56.400 0.060 0.000 0.811 13 E CB -1.111 28.617 29.700 0.047 0.000 0.746 13 E HN 0.910 nan 8.360 nan 0.000 0.466 14 E N -0.445 119.780 120.200 0.041 0.000 2.085 14 E HA -0.165 4.197 4.350 0.019 0.000 0.194 14 E C 2.080 178.703 176.600 0.037 0.000 0.994 14 E CA 1.472 57.890 56.400 0.029 0.000 0.801 14 E CB -0.100 29.617 29.700 0.027 0.000 0.743 14 E HN 0.572 nan 8.360 nan 0.000 0.453 15 I N 0.092 120.707 120.570 0.076 0.000 2.494 15 I HA -0.109 4.072 4.170 0.019 0.000 0.250 15 I C 2.644 178.857 176.117 0.160 0.000 1.112 15 I CA 0.556 61.931 61.300 0.124 0.000 1.438 15 I CB -0.824 37.282 38.000 0.177 0.000 1.111 15 I HN 0.138 nan 8.210 nan 0.000 0.431 16 R N 2.127 122.717 120.500 0.151 0.000 2.139 16 R HA -0.194 4.157 4.340 0.019 0.000 0.243 16 R C 2.341 178.704 176.300 0.105 0.000 1.145 16 R CA 1.722 57.923 56.100 0.169 0.000 0.976 16 R CB -0.140 30.245 30.300 0.142 0.000 0.866 16 R HN 0.417 nan 8.270 nan 0.000 0.449 17 R N 0.028 120.548 120.500 0.034 0.000 2.323 17 R HA -0.001 4.351 4.340 0.019 0.000 0.198 17 R C 1.501 177.732 176.300 -0.115 0.000 0.988 17 R CA 0.700 56.787 56.100 -0.022 0.000 1.041 17 R CB -0.151 30.137 30.300 -0.020 0.000 0.926 17 R HN 0.276 nan 8.270 nan 0.000 0.476 18 L N -0.531 120.558 121.223 -0.224 0.000 2.446 18 L HA 0.196 4.547 4.340 0.019 0.000 0.219 18 L C 0.692 177.073 176.870 -0.815 0.000 1.116 18 L CA 0.642 55.146 54.840 -0.560 0.000 0.844 18 L CB 0.129 41.682 42.059 -0.843 0.000 0.970 18 L HN 0.161 nan 8.230 nan 0.000 0.457 19 F N -1.120 118.835 119.950 0.009 0.000 2.775 19 F HA 0.121 4.659 4.527 0.019 0.000 0.313 19 F C 1.414 177.211 175.800 -0.005 0.000 1.121 19 F CA -0.679 57.327 58.000 0.009 0.000 1.206 19 F CB 0.254 39.285 39.000 0.051 0.000 1.052 19 F HN -0.102 nan 8.300 nan 0.000 0.524 20 T N -3.055 111.544 114.554 0.075 0.000 2.726 20 T HA 0.175 4.536 4.350 0.019 0.000 0.294 20 T C 1.280 175.978 174.700 -0.003 0.000 1.013 20 T CA 0.248 62.378 62.100 0.050 0.000 0.996 20 T CB 0.623 69.502 68.868 0.018 0.000 1.016 20 T HN 0.276 nan 8.240 nan 0.000 0.529 21 N N -0.168 118.525 118.700 -0.010 0.000 2.166 21 N HA -0.142 4.610 4.740 0.019 0.000 0.186 21 N C 1.890 177.342 175.510 -0.097 0.000 1.019 21 N CA 1.721 54.740 53.050 -0.052 0.000 0.856 21 N CB -0.925 37.548 38.487 -0.024 0.000 0.993 21 N HN 0.926 nan 8.380 nan 0.000 0.426 22 E N 0.161 120.319 120.200 -0.070 0.000 2.058 22 E HA -0.158 4.203 4.350 0.019 0.000 0.194 22 E C 2.287 178.812 176.600 -0.124 0.000 0.997 22 E CA 1.362 57.713 56.400 -0.082 0.000 0.801 22 E CB -0.262 29.407 29.700 -0.052 0.000 0.746 22 E HN 0.597 nan 8.360 nan 0.000 0.450 23 A N 1.119 123.861 122.820 -0.130 0.000 1.930 23 A HA -0.116 4.215 4.320 0.019 0.000 0.217 23 A C 2.206 179.637 177.584 -0.256 0.000 1.175 23 A CA 1.234 53.168 52.037 -0.172 0.000 0.627 23 A CB -0.538 18.354 19.000 -0.180 0.000 0.815 23 A HN 0.345 nan 8.150 nan 0.000 0.443 24 I N -0.777 119.608 120.570 -0.307 0.000 2.179 24 I HA -0.241 3.941 4.170 0.019 0.000 0.242 24 I C 2.192 177.823 176.117 -0.810 0.000 1.088 24 I CA 1.130 62.109 61.300 -0.534 0.000 1.357 24 I CB -0.365 37.347 38.000 -0.479 0.000 1.051 24 I HN 0.211 nan 8.210 nan 0.000 0.409 25 I N 1.209 121.439 120.570 -0.566 0.000 2.208 25 I HA -0.306 3.876 4.170 0.019 0.000 0.245 25 I C 2.190 178.166 176.117 -0.234 0.000 1.097 25 I CA 1.569 62.629 61.300 -0.399 0.000 1.363 25 I CB -0.836 37.070 38.000 -0.157 0.000 1.051 25 I HN 0.258 nan 8.210 nan 0.000 0.413 26 N N 0.485 119.071 118.700 -0.190 0.000 2.244 26 N HA -0.082 4.669 4.740 0.019 0.000 0.183 26 N C 1.905 177.359 175.510 -0.095 0.000 1.016 26 N CA 1.458 54.444 53.050 -0.108 0.000 0.866 26 N CB -0.386 38.046 38.487 -0.092 0.000 0.980 26 N HN 0.409 nan 8.380 nan 0.000 0.430 27 A N 0.476 123.198 122.820 -0.162 0.000 1.930 27 A HA -0.092 4.239 4.320 0.019 0.000 0.217 27 A C 1.925 179.530 177.584 0.034 0.000 1.175 27 A CA 0.802 52.786 52.037 -0.088 0.000 0.627 27 A CB -0.930 17.986 19.000 -0.140 0.000 0.815 27 A HN 0.387 nan 8.150 nan 0.000 0.443 28 Y N -0.134 120.128 120.300 -0.063 0.000 2.165 28 Y HA -0.209 4.352 4.550 0.019 0.000 0.286 28 Y C 2.282 178.179 175.900 -0.005 0.000 1.155 28 Y CA 0.793 58.871 58.100 -0.037 0.000 1.164 28 Y CB -0.362 38.072 38.460 -0.045 0.000 0.978 28 Y HN 0.185 nan 8.280 nan 0.000 0.513 29 L N 0.134 121.442 121.223 0.141 0.000 2.083 29 L HA -0.225 4.127 4.340 0.019 0.000 0.209 29 L C 2.219 179.130 176.870 0.068 0.000 1.083 29 L CA 1.311 56.203 54.840 0.088 0.000 0.752 29 L CB -0.460 41.625 42.059 0.044 0.000 0.899 29 L HN 0.306 nan 8.230 nan 0.000 0.433 30 E N -0.485 119.744 120.200 0.049 0.000 2.085 30 E HA -0.214 4.148 4.350 0.019 0.000 0.194 30 E C 2.205 178.839 176.600 0.056 0.000 0.994 30 E CA 1.509 57.932 56.400 0.039 0.000 0.801 30 E CB -0.083 29.630 29.700 0.022 0.000 0.743 30 E HN 0.312 nan 8.360 nan 0.000 0.453 31 V N 1.522 121.486 119.914 0.083 0.000 2.323 31 V HA -0.193 3.938 4.120 0.019 0.000 0.244 31 V C 2.187 178.338 176.094 0.094 0.000 1.041 31 V CA 1.517 63.870 62.300 0.088 0.000 1.025 31 V CB -0.409 31.481 31.823 0.112 0.000 0.656 31 V HN 0.171 nan 8.190 nan 0.000 0.451 32 E N 0.471 120.741 120.200 0.116 0.000 2.077 32 E HA -0.192 4.169 4.350 0.019 0.000 0.193 32 E C 2.421 179.082 176.600 0.101 0.000 0.989 32 E CA 1.206 57.686 56.400 0.133 0.000 0.800 32 E CB -0.263 29.520 29.700 0.138 0.000 0.746 32 E HN 0.563 nan 8.360 nan 0.000 0.452 33 R N 0.407 120.953 120.500 0.075 0.000 2.075 33 R HA -0.036 4.315 4.340 0.019 0.000 0.232 33 R C 2.355 178.679 176.300 0.040 0.000 1.126 33 R CA 1.163 57.296 56.100 0.054 0.000 0.963 33 R CB -0.298 30.025 30.300 0.038 0.000 0.858 33 R HN 0.091 nan 8.270 nan 0.000 0.435 34 A N 1.348 124.189 122.820 0.034 0.000 1.930 34 A HA -0.114 4.218 4.320 0.019 0.000 0.217 34 A C 2.115 179.701 177.584 0.003 0.000 1.175 34 A CA 0.842 52.886 52.037 0.012 0.000 0.627 34 A CB -0.473 18.532 19.000 0.009 0.000 0.815 34 A HN 0.261 nan 8.150 nan 0.000 0.443 35 L N -0.174 121.065 121.223 0.027 0.000 1.994 35 L HA -0.156 4.195 4.340 0.019 0.000 0.208 35 L C 2.489 179.385 176.870 0.044 0.000 1.071 35 L CA 1.815 56.672 54.840 0.028 0.000 0.745 35 L CB -0.378 41.741 42.059 0.100 0.000 0.892 35 L HN 0.270 nan 8.230 nan 0.000 0.431 36 V N -0.402 119.559 119.914 0.077 0.000 2.332 36 V HA -0.362 3.770 4.120 0.019 0.000 0.248 36 V C 2.684 178.786 176.094 0.013 0.000 1.055 36 V CA 1.970 64.316 62.300 0.076 0.000 1.038 36 V CB -0.637 31.243 31.823 0.095 0.000 0.651 36 V HN 0.618 nan 8.190 nan 0.000 0.450 37 C N 0.156 119.458 119.300 0.003 0.000 2.432 37 C HA -0.111 4.361 4.460 0.019 0.000 0.277 37 C C 3.098 178.061 174.990 -0.044 0.000 1.249 37 C CA 0.761 59.767 59.018 -0.021 0.000 1.725 37 C CB -1.447 26.284 27.740 -0.014 0.000 2.028 37 C HN 0.635 nan 8.230 nan 0.000 0.477 38 A N 0.254 123.042 122.820 -0.053 0.000 1.883 38 A HA -0.123 4.208 4.320 0.019 0.000 0.217 38 A C 2.004 179.531 177.584 -0.096 0.000 1.186 38 A CA 1.555 53.542 52.037 -0.083 0.000 0.624 38 A CB -0.650 18.281 19.000 -0.116 0.000 0.822 38 A HN 0.439 nan 8.150 nan 0.000 0.444 39 L N -0.049 121.122 121.223 -0.087 0.000 2.042 39 L HA -0.181 4.171 4.340 0.019 0.000 0.210 39 L C 2.403 179.185 176.870 -0.146 0.000 1.076 39 L CA 2.332 57.112 54.840 -0.100 0.000 0.749 39 L CB -1.136 40.897 42.059 -0.043 0.000 0.893 39 L HN 0.669 nan 8.230 nan 0.000 0.432 40 E N -0.335 119.787 120.200 -0.131 0.000 2.051 40 E HA -0.241 4.120 4.350 0.019 0.000 0.192 40 E C 1.934 178.468 176.600 -0.110 0.000 0.991 40 E CA 1.430 57.745 56.400 -0.141 0.000 0.799 40 E CB 0.033 29.672 29.700 -0.102 0.000 0.748 40 E HN 0.566 nan 8.360 nan 0.000 0.449 41 E N 0.258 120.408 120.200 -0.085 0.000 2.118 41 E HA -0.189 4.173 4.350 0.019 0.000 0.195 41 E C 2.012 178.567 176.600 -0.075 0.000 0.992 41 E CA 1.065 57.422 56.400 -0.071 0.000 0.804 41 E CB -0.095 29.569 29.700 -0.060 0.000 0.741 41 E HN 0.342 nan 8.360 nan 0.000 0.458 42 L N -0.478 120.693 121.223 -0.087 0.000 2.599 42 L HA 0.135 4.487 4.340 0.019 0.000 0.230 42 L C 1.424 178.246 176.870 -0.080 0.000 1.141 42 L CA 0.372 55.166 54.840 -0.077 0.000 0.877 42 L CB 0.051 42.063 42.059 -0.078 0.000 1.009 42 L HN 0.356 nan 8.230 nan 0.000 0.447 43 G N -0.902 107.835 108.800 -0.105 0.000 2.175 43 G HA2 -0.281 3.691 3.960 0.019 0.000 0.244 43 G HA3 -0.281 3.691 3.960 0.019 0.000 0.244 43 G C 0.722 175.521 174.900 -0.168 0.000 0.982 43 G CA 0.394 45.425 45.100 -0.116 0.000 0.641 43 G HN 0.113 nan 8.290 nan 0.000 0.527 44 V N 0.760 120.553 119.914 -0.202 0.000 2.302 44 V HA 0.430 4.561 4.120 0.019 0.000 0.243 44 V C 2.121 177.820 176.094 -0.659 0.000 1.036 44 V CA 2.077 64.198 62.300 -0.298 0.000 1.020 44 V CB -0.634 31.067 31.823 -0.202 0.000 0.657 44 V HN 1.160 nan 8.190 nan 0.000 0.453 45 A N 0.034 122.434 122.820 -0.700 0.000 2.302 45 A HA 0.344 4.675 4.320 0.019 0.000 0.285 45 A C 0.220 177.387 177.584 -0.694 0.000 1.105 45 A CA -0.300 51.029 52.037 -1.180 0.000 0.816 45 A CB 0.157 18.790 19.000 -0.612 0.000 1.067 45 A HN 0.464 nan 8.150 nan 0.000 0.489 46 E N 0.408 120.236 120.200 -0.620 0.000 2.417 46 E HA 0.357 4.719 4.350 0.019 0.000 0.261 46 E C 0.938 177.466 176.600 -0.121 0.000 1.000 46 E CA -0.041 56.235 56.400 -0.205 0.000 0.919 46 E CB 0.277 29.983 29.700 0.010 0.000 0.955 46 E HN 0.776 nan 8.360 nan 0.000 0.455 47 R N 2.805 123.249 120.500 -0.092 0.000 2.583 47 R HA 0.171 4.522 4.340 0.019 0.000 0.274 47 R C 1.239 177.519 176.300 -0.033 0.000 0.998 47 R CA 0.723 56.786 56.100 -0.062 0.000 1.081 47 R CB -0.747 29.524 30.300 -0.049 0.000 0.940 47 R HN 1.033 nan 8.270 nan 0.000 0.413 48 G N -0.396 108.388 108.800 -0.027 0.000 2.213 48 G HA2 -0.304 3.667 3.960 0.019 0.000 0.236 48 G HA3 -0.304 3.667 3.960 0.019 0.000 0.236 48 G C 1.585 176.487 174.900 0.002 0.000 0.991 48 G CA 0.639 45.734 45.100 -0.009 0.000 0.629 48 G HN 0.980 nan 8.290 nan 0.000 0.517 49 C N -0.117 119.182 119.300 -0.001 0.000 2.432 49 C HA -0.009 4.463 4.460 0.019 0.000 0.277 49 C C 3.073 178.076 174.990 0.022 0.000 1.249 49 C CA 1.826 60.859 59.018 0.025 0.000 1.725 49 C CB -1.360 26.395 27.740 0.025 0.000 2.028 49 C HN 0.886 nan 8.230 nan 0.000 0.477 50 C N 1.392 120.692 119.300 0.001 0.000 2.413 50 C HA -0.139 4.332 4.460 0.019 0.000 0.277 50 C C 3.064 178.058 174.990 0.008 0.000 1.228 50 C CA 2.599 61.619 59.018 0.003 0.000 1.731 50 C CB -1.416 26.316 27.740 -0.012 0.000 2.042 50 C HN 0.692 nan 8.230 nan 0.000 0.468 51 E N 0.434 120.636 120.200 0.003 0.000 2.110 51 E HA -0.122 4.240 4.350 0.019 0.000 0.193 51 E C 2.184 178.791 176.600 0.011 0.000 0.988 51 E CA 2.499 58.902 56.400 0.005 0.000 0.804 51 E CB -0.988 28.712 29.700 0.001 0.000 0.745 51 E HN 0.891 nan 8.360 nan 0.000 0.458 52 K N 0.686 121.095 120.400 0.016 0.000 2.057 52 K HA 0.025 4.357 4.320 0.019 0.000 0.207 52 K C 2.713 179.329 176.600 0.026 0.000 1.049 52 K CA 2.038 58.338 56.287 0.022 0.000 0.931 52 K CB -1.490 31.027 32.500 0.029 0.000 0.714 52 K HN 0.951 nan 8.250 nan 0.000 0.440 53 V N -0.688 119.246 119.914 0.032 0.000 2.453 53 V HA -0.175 3.957 4.120 0.019 0.000 0.247 53 V C 1.874 177.984 176.094 0.027 0.000 1.048 53 V CA 1.749 64.071 62.300 0.037 0.000 1.049 53 V CB -0.655 31.199 31.823 0.052 0.000 0.672 53 V HN 0.480 nan 8.190 nan 0.000 0.457 54 N N 1.761 120.473 118.700 0.021 0.000 2.120 54 N HA -0.121 4.631 4.740 0.019 0.000 0.188 54 N C 2.035 177.552 175.510 0.011 0.000 1.024 54 N CA 2.623 55.682 53.050 0.014 0.000 0.852 54 N CB -0.517 37.975 38.487 0.009 0.000 1.003 54 N HN 0.730 nan 8.380 nan 0.000 0.424 55 K N 1.074 121.481 120.400 0.010 0.000 2.155 55 K HA 0.290 4.622 4.320 0.019 0.000 0.203 55 K C 1.090 177.696 176.600 0.009 0.000 1.052 55 K CA 1.007 57.298 56.287 0.008 0.000 0.948 55 K CB -0.832 31.672 32.500 0.007 0.000 0.728 55 K HN 0.397 nan 8.250 nan 0.000 0.448 56 A N 0.306 123.134 122.820 0.013 0.000 2.462 56 A HA 0.561 4.893 4.320 0.019 0.000 0.243 56 A C 0.585 178.176 177.584 0.011 0.000 1.076 56 A CA 0.400 52.444 52.037 0.013 0.000 0.773 56 A CB -0.245 18.766 19.000 0.018 0.000 1.010 56 A HN 0.998 nan 8.150 nan 0.000 0.493 57 S N 1.090 116.794 115.700 0.008 0.000 2.473 57 S HA 0.663 5.144 4.470 0.019 0.000 0.307 57 S C -0.304 174.298 174.600 0.005 0.000 1.094 57 S CA -0.629 57.574 58.200 0.005 0.000 1.070 57 S CB 0.898 64.099 63.200 0.001 0.000 1.019 57 S HN 0.943 nan 8.310 nan 0.000 0.480 58 V N 1.794 121.710 119.914 0.004 0.000 3.046 58 V HA 0.933 5.065 4.120 0.019 0.000 0.316 58 V C 0.263 176.355 176.094 -0.003 0.000 1.104 58 V CA -0.474 61.828 62.300 0.005 0.000 1.006 58 V CB 1.912 33.743 31.823 0.012 0.000 1.058 58 V HN 1.074 nan 8.190 nan 0.000 0.440 59 S N 0.773 116.471 115.700 -0.004 0.000 2.595 59 S HA 0.735 5.216 4.470 0.019 0.000 0.281 59 S C 0.624 175.216 174.600 -0.012 0.000 1.117 59 S CA 0.074 58.267 58.200 -0.011 0.000 0.873 59 S CB 1.937 65.131 63.200 -0.010 0.000 1.108 59 S HN 1.277 nan 8.310 nan 0.000 0.477 60 A N 1.414 124.221 122.820 -0.022 0.000 1.972 60 A HA 0.105 4.436 4.320 0.019 0.000 0.219 60 A C 1.915 179.493 177.584 -0.010 0.000 1.169 60 A CA 2.216 54.239 52.037 -0.023 0.000 0.635 60 A CB -1.941 17.037 19.000 -0.037 0.000 0.810 60 A HN 1.154 nan 8.150 nan 0.000 0.446 61 D N 0.009 120.404 120.400 -0.008 0.000 2.084 61 D HA -0.174 4.477 4.640 0.019 0.000 0.196 61 D C 1.878 178.177 176.300 -0.001 0.000 0.985 61 D CA 1.406 55.404 54.000 -0.004 0.000 0.826 61 D CB -0.647 40.151 40.800 -0.005 0.000 0.978 61 D HN 0.730 nan 8.370 nan 0.000 0.456 62 E N -0.058 120.141 120.200 -0.001 0.000 2.033 62 E HA -0.056 4.305 4.350 0.019 0.000 0.199 62 E C 1.759 178.361 176.600 0.004 0.000 1.011 62 E CA 1.037 57.438 56.400 0.001 0.000 0.815 62 E CB -0.418 29.282 29.700 0.001 0.000 0.755 62 E HN 0.448 nan 8.360 nan 0.000 0.451 73 D N 0.921 121.389 120.400 0.113 0.000 2.117 73 D HA -0.132 4.519 4.640 0.019 0.000 0.198 73 D C 2.138 178.461 176.300 0.040 0.000 0.982 73 D CA 0.736 54.787 54.000 0.086 0.000 0.828 73 D CB 0.574 41.447 40.800 0.121 0.000 0.967 73 D HN 0.444 nan 8.370 nan 0.000 0.464 74 I N 0.918 121.472 120.570 -0.026 0.000 2.179 74 I HA -0.197 3.985 4.170 0.019 0.000 0.242 74 I C 2.491 178.510 176.117 -0.163 0.000 1.088 74 I CA 0.604 61.813 61.300 -0.151 0.000 1.357 74 I CB -0.952 36.914 38.000 -0.224 0.000 1.051 74 I HN 0.042 nan 8.210 nan 0.000 0.409 75 L N 0.857 122.005 121.223 -0.124 0.000 2.012 75 L HA -0.215 4.137 4.340 0.019 0.000 0.210 75 L C 2.682 179.483 176.870 -0.115 0.000 1.073 75 L CA 1.892 56.630 54.840 -0.170 0.000 0.748 75 L CB -0.875 41.042 42.059 -0.235 0.000 0.891 75 L HN 0.115 nan 8.230 nan 0.000 0.431 76 S N -0.195 115.469 115.700 -0.060 0.000 2.359 76 S HA -0.194 4.288 4.470 0.019 0.000 0.223 76 S C 1.881 176.464 174.600 -0.028 0.000 1.039 76 S CA 1.550 59.731 58.200 -0.031 0.000 1.042 76 S CB -0.748 62.454 63.200 0.003 0.000 0.915 76 S HN 0.522 nan 8.310 nan 0.000 0.439 77 L N 2.085 123.298 121.223 -0.017 0.000 2.042 77 L HA -0.094 4.258 4.340 0.019 0.000 0.210 77 L C 2.191 179.043 176.870 -0.030 0.000 1.076 77 L CA 1.823 56.664 54.840 0.001 0.000 0.749 77 L CB -1.046 41.044 42.059 0.050 0.000 0.893 77 L HN 0.212 nan 8.230 nan 0.000 0.432 78 V N 0.174 120.032 119.914 -0.092 0.000 2.358 78 V HA -0.300 3.831 4.120 0.019 0.000 0.246 78 V C 2.803 178.867 176.094 -0.050 0.000 1.047 78 V CA 1.331 63.572 62.300 -0.099 0.000 1.035 78 V CB -0.332 31.347 31.823 -0.239 0.000 0.658 78 V HN 0.381 nan 8.190 nan 0.000 0.452 79 L N -0.775 120.413 121.223 -0.058 0.000 1.970 79 L HA -0.235 4.116 4.340 0.019 0.000 0.212 79 L C 2.487 179.346 176.870 -0.018 0.000 1.071 79 L CA 1.976 56.794 54.840 -0.037 0.000 0.751 79 L CB -0.658 41.377 42.059 -0.041 0.000 0.889 79 L HN 0.316 nan 8.230 nan 0.000 0.432 80 L N -0.757 120.458 121.223 -0.014 0.000 1.990 80 L HA -0.296 4.056 4.340 0.019 0.000 0.213 80 L C 2.599 179.472 176.870 0.005 0.000 1.072 80 L CA 1.018 55.856 54.840 -0.003 0.000 0.755 80 L CB -0.576 41.483 42.059 0.001 0.000 0.889 80 L HN 0.250 nan 8.230 nan 0.000 0.432 81 L N 0.147 121.376 121.223 0.010 0.000 2.042 81 L HA -0.262 4.089 4.340 0.019 0.000 0.210 81 L C 2.506 179.391 176.870 0.025 0.000 1.076 81 L CA 2.004 56.857 54.840 0.022 0.000 0.749 81 L CB -0.663 41.417 42.059 0.035 0.000 0.893 81 L HN 0.351 nan 8.230 nan 0.000 0.432 82 E N -1.198 119.014 120.200 0.020 0.000 2.051 82 E HA -0.277 4.084 4.350 0.019 0.000 0.192 82 E C 2.092 178.701 176.600 0.015 0.000 0.991 82 E CA 1.409 57.823 56.400 0.022 0.000 0.799 82 E CB -0.159 29.548 29.700 0.012 0.000 0.748 82 E HN 0.681 nan 8.360 nan 0.000 0.449 83 Q N 0.212 120.016 119.800 0.007 0.000 2.061 83 Q HA -0.171 4.181 4.340 0.019 0.000 0.204 83 Q C 2.160 178.165 176.000 0.008 0.000 0.984 83 Q CA 1.821 57.626 55.803 0.005 0.000 0.846 83 Q CB -0.011 28.727 28.738 0.000 0.000 0.902 83 Q HN 0.195 nan 8.270 nan 0.000 0.421 84 K N 0.001 120.407 120.400 0.010 0.000 2.228 84 K HA -0.038 4.293 4.320 0.019 0.000 0.202 84 K C 2.186 178.795 176.600 0.015 0.000 1.051 84 K CA 1.352 57.646 56.287 0.011 0.000 0.960 84 K CB 0.144 32.650 32.500 0.010 0.000 0.743 84 K HN 0.158 nan 8.250 nan 0.000 0.458 85 S N -0.853 114.860 115.700 0.021 0.000 2.492 85 S HA 0.127 4.609 4.470 0.019 0.000 0.218 85 S C 1.539 176.156 174.600 0.028 0.000 1.016 85 S CA 0.345 58.561 58.200 0.026 0.000 0.916 85 S CB 0.438 63.659 63.200 0.035 0.000 0.791 85 S HN 0.347 nan 8.310 nan 0.000 0.513 86 G N 0.918 109.733 108.800 0.026 0.000 2.153 86 G HA2 -0.297 3.674 3.960 0.019 0.000 0.252 86 G HA3 -0.297 3.674 3.960 0.019 0.000 0.252 86 G C 0.219 175.144 174.900 0.042 0.000 0.994 86 G CA 0.194 45.310 45.100 0.027 0.000 0.698 86 G HN 1.045 nan 8.290 nan 0.000 0.521 87 C N 0.724 120.057 119.300 0.055 0.000 2.307 87 C HA 0.741 5.213 4.460 0.019 0.000 0.340 87 C C 1.834 176.871 174.990 0.077 0.000 1.275 87 C CA -0.094 58.978 59.018 0.092 0.000 1.811 87 C CB 0.360 28.162 27.740 0.104 0.000 2.372 87 C HN 0.656 nan 8.230 nan 0.000 0.531 88 R N 2.746 123.284 120.500 0.064 0.000 2.334 88 R HA 0.141 4.493 4.340 0.019 0.000 0.216 88 R C -0.132 176.038 176.300 -0.217 0.000 0.905 88 R CA 0.445 56.498 56.100 -0.079 0.000 1.064 88 R CB -0.247 29.966 30.300 -0.144 0.000 1.046 88 R HN 0.794 nan 8.270 nan 0.000 0.508 89 Y N 0.677 121.017 120.300 0.066 0.000 2.468 89 Y HA 0.226 4.787 4.550 0.019 0.000 0.268 89 Y C 0.437 176.440 175.900 0.172 0.000 1.177 89 Y CA -0.502 57.658 58.100 0.099 0.000 1.265 89 Y CB 0.829 39.278 38.460 -0.018 0.000 1.103 89 Y HN -0.171 nan 8.280 nan 0.000 0.522 90 V N 1.664 121.707 119.914 0.215 0.000 2.540 90 V HA -0.159 3.972 4.120 0.019 0.000 0.297 90 V C 1.167 177.439 176.094 0.296 0.000 1.024 90 V CA 0.853 63.281 62.300 0.213 0.000 1.105 90 V CB -0.102 31.803 31.823 0.137 0.000 0.938 90 V HN 0.660 nan 8.190 nan 0.000 0.482 91 H N 2.794 121.963 119.070 0.164 0.000 3.211 91 H HA -0.242 4.326 4.556 0.019 0.000 0.240 91 H C 0.209 175.647 175.328 0.185 0.000 1.148 91 H CA 0.628 56.763 56.048 0.146 0.000 1.160 91 H CB -0.736 29.063 29.762 0.061 0.000 1.232 91 H HN 0.758 nan 8.280 nan 0.000 0.321 92 Y N 1.398 121.800 120.300 0.169 0.000 2.745 92 Y HA 0.193 4.754 4.550 0.019 0.000 0.335 92 Y C 1.571 177.567 175.900 0.161 0.000 1.212 92 Y CA 2.062 60.259 58.100 0.161 0.000 1.535 92 Y CB 0.022 38.670 38.460 0.315 0.000 1.220 92 Y HN 0.411 nan 8.280 nan 0.000 0.531 93 G N 3.248 111.670 108.800 -0.629 0.000 2.184 93 G HA2 -0.282 3.690 3.960 0.019 0.000 0.264 93 G HA3 -0.282 3.690 3.960 0.019 0.000 0.264 93 G C 0.271 174.631 174.900 -0.899 0.000 0.975 93 G CA 0.145 44.674 45.100 -0.951 0.000 0.642 93 G HN 1.192 nan 8.290 nan 0.000 0.536 94 A N -0.770 121.754 122.820 -0.494 0.000 2.271 94 A HA 0.851 5.182 4.320 0.019 0.000 0.288 94 A C 0.478 177.792 177.584 -0.451 0.000 1.094 94 A CA 0.983 52.757 52.037 -0.438 0.000 0.828 94 A CB 1.118 19.816 19.000 -0.503 0.000 1.091 94 A HN 1.120 nan 8.150 nan 0.000 0.493 95 T N -0.966 113.463 114.554 -0.209 0.000 2.932 95 T HA 0.407 4.769 4.350 0.019 0.000 0.289 95 T C 1.374 176.125 174.700 0.084 0.000 1.039 95 T CA 0.146 62.221 62.100 -0.042 0.000 1.024 95 T CB 1.188 70.035 68.868 -0.036 0.000 1.090 95 T HN 0.571 nan 8.240 nan 0.000 0.496 96 S N 2.485 118.267 115.700 0.136 0.000 2.374 96 S HA -0.151 4.331 4.470 0.019 0.000 0.227 96 S C 1.753 176.371 174.600 0.031 0.000 1.037 96 S CA 1.858 60.112 58.200 0.091 0.000 1.024 96 S CB -0.476 62.737 63.200 0.023 0.000 0.861 96 S HN 0.767 nan 8.310 nan 0.000 0.456 97 N N 1.109 119.835 118.700 0.044 0.000 2.512 97 N HA -0.017 4.735 4.740 0.019 0.000 0.183 97 N C 0.970 176.539 175.510 0.098 0.000 1.073 97 N CA 0.590 53.678 53.050 0.064 0.000 0.911 97 N CB -0.113 38.426 38.487 0.086 0.000 0.964 97 N HN 0.319 nan 8.380 nan 0.000 0.447 98 D N 0.256 120.714 120.400 0.098 0.000 2.144 98 D HA -0.091 4.560 4.640 0.019 0.000 0.199 98 D C 1.715 178.082 176.300 0.112 0.000 0.984 98 D CA 0.789 54.867 54.000 0.130 0.000 0.834 98 D CB 0.077 40.968 40.800 0.153 0.000 0.955 98 D HN 0.238 nan 8.370 nan 0.000 0.465 99 I N 0.863 121.474 120.570 0.069 0.000 2.235 99 I HA -0.119 4.062 4.170 0.019 0.000 0.241 99 I C 2.641 178.738 176.117 -0.033 0.000 1.085 99 I CA 0.575 61.884 61.300 0.016 0.000 1.378 99 I CB -1.045 36.916 38.000 -0.065 0.000 1.076 99 I HN -0.019 nan 8.210 nan 0.000 0.415 100 I N 1.119 121.612 120.570 -0.129 0.000 2.142 100 I HA -0.307 3.874 4.170 0.019 0.000 0.240 100 I C 2.154 178.303 176.117 0.054 0.000 1.078 100 I CA 1.614 62.842 61.300 -0.121 0.000 1.343 100 I CB -0.430 37.499 38.000 -0.117 0.000 1.046 100 I HN 0.180 nan 8.210 nan 0.000 0.405 101 D N 0.106 120.638 120.400 0.220 0.000 2.183 101 D HA -0.109 4.542 4.640 0.019 0.000 0.203 101 D C 2.226 178.763 176.300 0.396 0.000 0.969 101 D CA 1.277 55.547 54.000 0.451 0.000 0.842 101 D CB -0.278 40.778 40.800 0.426 0.000 0.957 101 D HN 0.271 nan 8.370 nan 0.000 0.484 102 T N 0.513 115.218 114.554 0.253 0.000 2.777 102 T HA -0.060 4.301 4.350 0.019 0.000 0.266 102 T C 2.024 176.838 174.700 0.190 0.000 1.040 102 T CA 1.255 63.478 62.100 0.205 0.000 1.141 102 T CB -0.175 68.783 68.868 0.150 0.000 0.868 102 T HN 0.168 nan 8.240 nan 0.000 0.444 103 A N 0.452 123.371 122.820 0.164 0.000 1.902 103 A HA -0.099 4.232 4.320 0.019 0.000 0.217 103 A C 2.093 179.763 177.584 0.143 0.000 1.181 103 A CA 1.227 53.334 52.037 0.117 0.000 0.623 103 A CB -1.153 17.940 19.000 0.155 0.000 0.818 103 A HN 0.700 nan 8.150 nan 0.000 0.443 104 W N -0.372 121.059 121.300 0.218 0.000 2.338 104 W HA -0.132 4.540 4.660 0.019 0.000 0.304 104 W C 2.792 179.437 176.519 0.211 0.000 1.212 104 W CA 1.071 58.561 57.345 0.241 0.000 1.264 104 W CB -0.060 29.600 29.460 0.333 0.000 1.142 104 W HN 0.417 nan 8.180 nan 0.000 0.512 105 A N 0.109 123.184 122.820 0.424 0.000 1.902 105 A HA -0.190 4.142 4.320 0.019 0.000 0.217 105 A C 1.902 179.585 177.584 0.164 0.000 1.181 105 A CA 1.456 53.636 52.037 0.237 0.000 0.623 105 A CB -1.023 18.069 19.000 0.154 0.000 0.818 105 A HN 0.297 nan 8.150 nan 0.000 0.443 106 L N -0.725 120.584 121.223 0.143 0.000 1.994 106 L HA -0.198 4.153 4.340 0.019 0.000 0.208 106 L C 2.620 179.529 176.870 0.065 0.000 1.071 106 L CA 1.381 56.267 54.840 0.077 0.000 0.745 106 L CB -0.555 41.532 42.059 0.046 0.000 0.892 106 L HN 0.395 nan 8.230 nan 0.000 0.431 107 L N -0.692 120.586 121.223 0.093 0.000 2.056 107 L HA -0.198 4.153 4.340 0.019 0.000 0.207 107 L C 2.458 179.421 176.870 0.154 0.000 1.078 107 L CA 1.176 56.024 54.840 0.014 0.000 0.749 107 L CB -0.420 41.585 42.059 -0.090 0.000 0.901 107 L HN 0.206 nan 8.230 nan 0.000 0.433 108 I N -0.330 120.433 120.570 0.321 0.000 2.226 108 I HA -0.252 3.929 4.170 0.019 0.000 0.245 108 I C 2.737 178.950 176.117 0.160 0.000 1.100 108 I CA 1.252 62.731 61.300 0.299 0.000 1.374 108 I CB -0.281 37.869 38.000 0.249 0.000 1.057 108 I HN 0.184 nan 8.210 nan 0.000 0.413 109 R N 0.392 120.956 120.500 0.107 0.000 2.115 109 R HA -0.083 4.269 4.340 0.019 0.000 0.230 109 R C 2.426 178.751 176.300 0.042 0.000 1.111 109 R CA 0.979 57.111 56.100 0.053 0.000 0.976 109 R CB -0.239 30.076 30.300 0.024 0.000 0.870 109 R HN 0.349 nan 8.270 nan 0.000 0.445 110 R N 0.361 120.881 120.500 0.034 0.000 2.075 110 R HA -0.051 4.301 4.340 0.019 0.000 0.232 110 R C 2.362 178.679 176.300 0.028 0.000 1.126 110 R CA 1.383 57.488 56.100 0.008 0.000 0.963 110 R CB -0.339 29.939 30.300 -0.036 0.000 0.858 110 R HN 0.187 nan 8.270 nan 0.000 0.435 111 A N 1.289 124.151 122.820 0.070 0.000 1.877 111 A HA -0.125 4.206 4.320 0.019 0.000 0.216 111 A C 2.170 179.812 177.584 0.097 0.000 1.186 111 A CA 1.167 53.278 52.037 0.123 0.000 0.620 111 A CB -0.578 18.594 19.000 0.287 0.000 0.822 111 A HN 0.177 nan 8.150 nan 0.000 0.443 112 L N -0.813 120.463 121.223 0.088 0.000 2.131 112 L HA -0.197 4.154 4.340 0.019 0.000 0.210 112 L C 3.073 179.967 176.870 0.041 0.000 1.092 112 L CA 0.908 55.785 54.840 0.062 0.000 0.759 112 L CB -0.639 41.450 42.059 0.050 0.000 0.903 112 L HN 0.464 nan 8.230 nan 0.000 0.435 113 A N 0.300 123.139 122.820 0.032 0.000 1.908 113 A HA -0.192 4.140 4.320 0.019 0.000 0.218 113 A C 2.547 180.145 177.584 0.024 0.000 1.181 113 A CA 1.859 53.908 52.037 0.021 0.000 0.627 113 A CB -0.615 18.392 19.000 0.013 0.000 0.818 113 A HN 0.405 nan 8.150 nan 0.000 0.445 114 A N -0.808 122.029 122.820 0.029 0.000 1.930 114 A HA 0.070 4.401 4.320 0.019 0.000 0.217 114 A C 2.234 179.836 177.584 0.030 0.000 1.175 114 A CA 1.593 53.647 52.037 0.029 0.000 0.627 114 A CB -0.842 18.178 19.000 0.034 0.000 0.815 114 A HN 0.350 nan 8.150 nan 0.000 0.443 115 V N 0.358 120.296 119.914 0.040 0.000 2.295 115 V HA -0.282 3.850 4.120 0.019 0.000 0.246 115 V C 2.443 178.555 176.094 0.031 0.000 1.049 115 V CA 2.393 64.716 62.300 0.037 0.000 1.024 115 V CB -0.631 31.223 31.823 0.051 0.000 0.648 115 V HN 0.555 nan 8.190 nan 0.000 0.447 116 K N -0.326 120.092 120.400 0.031 0.000 2.147 116 K HA -0.241 4.091 4.320 0.019 0.000 0.205 116 K C 2.165 178.782 176.600 0.028 0.000 1.049 116 K CA 1.663 57.967 56.287 0.029 0.000 0.936 116 K CB -0.135 32.379 32.500 0.022 0.000 0.722 116 K HN 0.595 nan 8.250 nan 0.000 0.446 117 E N 1.541 121.755 120.200 0.024 0.000 2.072 117 E HA -0.168 4.193 4.350 0.019 0.000 0.190 117 E C 1.645 178.257 176.600 0.020 0.000 0.982 117 E CA 1.144 57.558 56.400 0.023 0.000 0.803 117 E CB 0.222 29.933 29.700 0.019 0.000 0.755 117 E HN 0.144 nan 8.360 nan 0.000 0.453 118 K N -0.039 120.368 120.400 0.012 0.000 2.148 118 K HA -0.063 4.269 4.320 0.019 0.000 0.204 118 K C 2.068 178.666 176.600 -0.003 0.000 1.050 118 K CA 0.876 57.160 56.287 -0.006 0.000 0.942 118 K CB -0.028 32.458 32.500 -0.024 0.000 0.724 118 K HN 0.134 nan 8.250 nan 0.000 0.446 119 A N 1.404 124.237 122.820 0.022 0.000 1.930 119 A HA -0.130 4.201 4.320 0.019 0.000 0.217 119 A C 1.991 179.619 177.584 0.073 0.000 1.175 119 A CA 1.080 53.156 52.037 0.066 0.000 0.627 119 A CB -0.250 18.801 19.000 0.084 0.000 0.815 119 A HN 0.179 nan 8.150 nan 0.000 0.443 120 R N -0.572 119.960 120.500 0.053 0.000 2.075 120 R HA -0.029 4.322 4.340 0.019 0.000 0.232 120 R C 2.508 178.850 176.300 0.070 0.000 1.126 120 R CA 1.080 57.218 56.100 0.063 0.000 0.963 120 R CB -0.434 29.899 30.300 0.055 0.000 0.858 120 R HN 0.500 nan 8.270 nan 0.000 0.435 121 A N 0.805 123.655 122.820 0.049 0.000 1.908 121 A HA -0.138 4.194 4.320 0.019 0.000 0.218 121 A C 2.346 179.963 177.584 0.055 0.000 1.181 121 A CA 1.541 53.603 52.037 0.042 0.000 0.627 121 A CB -0.604 18.408 19.000 0.020 0.000 0.818 121 A HN 0.116 nan 8.150 nan 0.000 0.445 122 V N -0.035 119.915 119.914 0.060 0.000 2.343 122 V HA -0.191 3.940 4.120 0.019 0.000 0.247 122 V C 2.834 179.019 176.094 0.151 0.000 1.051 122 V CA 1.954 64.314 62.300 0.101 0.000 1.036 122 V CB -1.571 30.343 31.823 0.152 0.000 0.654 122 V HN 0.620 nan 8.190 nan 0.000 0.451 123 G N -0.153 108.739 108.800 0.154 0.000 2.440 123 G HA2 -0.275 3.696 3.960 0.019 0.000 0.218 123 G HA3 -0.275 3.696 3.960 0.019 0.000 0.218 123 G C 1.231 176.315 174.900 0.306 0.000 1.154 123 G CA 1.127 46.352 45.100 0.209 0.000 0.767 123 G HN 0.511 nan 8.290 nan 0.000 0.552 124 D N -0.156 120.356 120.400 0.186 0.000 2.144 124 D HA -0.082 4.569 4.640 0.019 0.000 0.199 124 D C 2.447 178.793 176.300 0.076 0.000 0.984 124 D CA 1.154 55.231 54.000 0.129 0.000 0.834 124 D CB -0.202 40.645 40.800 0.079 0.000 0.955 124 D HN 0.346 nan 8.370 nan 0.000 0.465 125 Q N 0.362 120.198 119.800 0.060 0.000 2.079 125 Q HA -0.004 4.347 4.340 0.019 0.000 0.200 125 Q C 2.189 178.162 176.000 -0.044 0.000 0.974 125 Q CA 0.844 56.646 55.803 -0.001 0.000 0.840 125 Q CB -0.290 28.448 28.738 -0.000 0.000 0.898 125 Q HN 0.272 nan 8.270 nan 0.000 0.430 126 L N -0.401 120.845 121.223 0.039 0.000 2.046 126 L HA -0.135 4.216 4.340 0.019 0.000 0.208 126 L C 2.354 179.254 176.870 0.050 0.000 1.077 126 L CA 1.104 55.968 54.840 0.040 0.000 0.747 126 L CB -0.680 41.540 42.059 0.268 0.000 0.896 126 L HN 0.305 nan 8.230 nan 0.000 0.432 127 A N -1.075 121.790 122.820 0.074 0.000 1.898 127 A HA -0.222 4.110 4.320 0.019 0.000 0.216 127 A C 2.528 180.076 177.584 -0.060 0.000 1.181 127 A CA 1.926 53.912 52.037 -0.085 0.000 0.620 127 A CB -0.740 18.162 19.000 -0.164 0.000 0.819 127 A HN 0.343 nan 8.150 nan 0.000 0.442 128 S N -0.656 115.020 115.700 -0.041 0.000 2.370 128 S HA -0.199 4.282 4.470 0.019 0.000 0.226 128 S C 2.080 176.639 174.600 -0.068 0.000 1.033 128 S CA 1.997 60.164 58.200 -0.055 0.000 1.011 128 S CB -0.431 62.741 63.200 -0.046 0.000 0.852 128 S HN 0.544 nan 8.310 nan 0.000 0.457 129 M N 0.572 120.118 119.600 -0.090 0.000 2.254 129 M HA 0.059 4.551 4.480 0.019 0.000 0.265 129 M C 2.406 178.807 176.300 0.168 0.000 1.066 129 M CA 1.148 56.423 55.300 -0.041 0.000 1.123 129 M CB -0.395 31.948 32.600 -0.429 0.000 1.388 129 M HN 0.441 nan 8.290 nan 0.000 0.425 130 A N 0.754 123.655 122.820 0.135 0.000 1.930 130 A HA -0.116 4.216 4.320 0.019 0.000 0.217 130 A C 2.211 179.865 177.584 0.116 0.000 1.175 130 A CA 1.357 53.530 52.037 0.226 0.000 0.627 130 A CB -0.460 18.624 19.000 0.140 0.000 0.815 130 A HN 0.412 nan 8.150 nan 0.000 0.443 131 R N -0.584 119.928 120.500 0.020 0.000 2.062 131 R HA -0.065 4.286 4.340 0.019 0.000 0.229 131 R C 2.362 178.634 176.300 -0.047 0.000 1.128 131 R CA 1.444 57.532 56.100 -0.020 0.000 0.960 131 R CB -0.309 29.960 30.300 -0.051 0.000 0.855 131 R HN 0.558 nan 8.270 nan 0.000 0.432 132 K N 0.284 120.610 120.400 -0.124 0.000 2.074 132 K HA -0.181 4.151 4.320 0.019 0.000 0.209 132 K C 0.784 177.171 176.600 -0.355 0.000 1.048 132 K CA 1.628 57.729 56.287 -0.310 0.000 0.926 132 K CB -0.000 32.168 32.500 -0.553 0.000 0.713 132 K HN 0.231 nan 8.250 nan 0.000 0.444 133 Y N 0.830 121.182 120.300 0.088 0.000 2.625 133 Y HA 0.117 4.678 4.550 0.019 0.000 0.285 133 Y C 1.358 177.314 175.900 0.092 0.000 1.168 133 Y CA -0.464 57.700 58.100 0.107 0.000 1.250 133 Y CB 0.405 38.971 38.460 0.176 0.000 1.130 133 Y HN 0.094 nan 8.280 nan 0.000 0.526 134 K N -0.262 120.231 120.400 0.155 0.000 2.160 134 K HA -0.170 4.161 4.320 0.019 0.000 0.206 134 K C 1.201 177.849 176.600 0.080 0.000 1.047 134 K CA 2.032 58.381 56.287 0.102 0.000 0.930 134 K CB -0.602 31.924 32.500 0.044 0.000 0.720 134 K HN 0.282 nan 8.250 nan 0.000 0.450 135 T N -1.328 113.290 114.554 0.108 0.000 3.134 135 T HA 0.241 4.602 4.350 0.019 0.000 0.260 135 T C 0.473 175.278 174.700 0.176 0.000 1.027 135 T CA -0.651 61.532 62.100 0.139 0.000 0.913 135 T CB 0.134 69.079 68.868 0.129 0.000 1.046 135 T HN 0.142 nan 8.240 nan 0.000 0.553 136 L N 2.964 124.303 121.223 0.195 0.000 2.433 136 L HA 0.293 4.645 4.340 0.019 0.000 0.284 136 L C -0.162 176.804 176.870 0.160 0.000 1.120 136 L CA -0.026 54.929 54.840 0.191 0.000 0.879 136 L CB 0.217 42.426 42.059 0.249 0.000 1.232 136 L HN 0.373 nan 8.230 nan 0.000 0.454 137 E N 6.412 126.722 120.200 0.184 0.000 2.360 137 E HA 0.290 4.652 4.350 0.019 0.000 0.269 137 E C -0.143 176.520 176.600 0.105 0.000 1.022 137 E CA -0.047 56.480 56.400 0.213 0.000 0.887 137 E CB 1.232 31.115 29.700 0.304 0.000 0.990 137 E HN 0.602 nan 8.360 nan 0.000 0.426 138 M N 0.283 119.928 119.600 0.074 0.000 2.622 138 M HA 0.437 4.928 4.480 0.019 0.000 0.276 138 M C -1.245 175.032 176.300 -0.039 0.000 1.265 138 M CA -1.067 54.231 55.300 -0.003 0.000 0.850 138 M CB 1.712 34.301 32.600 -0.018 0.000 1.720 138 M HN 0.317 nan 8.290 nan 0.000 0.465 139 V N 2.076 121.927 119.914 -0.105 0.000 2.715 139 V HA 0.594 4.726 4.120 0.019 0.000 0.299 139 V C 0.629 176.706 176.094 -0.028 0.000 1.054 139 V CA 0.755 62.970 62.300 -0.143 0.000 1.077 139 V CB 1.102 32.709 31.823 -0.360 0.000 0.972 139 V HN 0.976 nan 8.190 nan 0.000 0.484 140 G N 5.767 114.570 108.800 0.004 0.000 2.537 140 G HA2 0.558 4.529 3.960 0.019 0.000 0.273 140 G HA3 0.558 4.529 3.960 0.019 0.000 0.273 140 G C -0.568 174.405 174.900 0.122 0.000 1.189 140 G CA -0.660 44.478 45.100 0.064 0.000 0.881 140 G HN 0.800 nan 8.290 nan 0.000 0.535 141 R N -0.071 120.503 120.500 0.123 0.000 2.502 141 R HA 0.459 4.810 4.340 0.019 0.000 0.298 141 R C -0.877 175.487 176.300 0.107 0.000 1.018 141 R CA -0.552 55.639 56.100 0.153 0.000 0.899 141 R CB 2.047 32.438 30.300 0.151 0.000 1.181 141 R HN 0.722 nan 8.270 nan 0.000 0.444 142 T N -0.777 113.855 114.554 0.130 0.000 2.848 142 T HA 0.306 4.667 4.350 0.019 0.000 0.285 142 T C 0.365 175.178 174.700 0.187 0.000 0.995 142 T CA -0.682 61.475 62.100 0.096 0.000 0.970 142 T CB 0.970 69.919 68.868 0.136 0.000 0.976 142 T HN 0.870 nan 8.240 nan 0.000 0.441 143 H N 1.601 120.677 119.070 0.009 0.000 3.237 143 H HA -0.261 4.307 4.556 0.019 0.000 0.231 143 H C 1.491 176.808 175.328 -0.018 0.000 1.148 143 H CA 1.209 57.254 56.048 -0.007 0.000 1.155 143 H CB -1.647 28.107 29.762 -0.014 0.000 1.210 143 H HN 1.708 nan 8.280 nan 0.000 0.317 144 G N -0.274 108.575 108.800 0.081 0.000 2.176 144 G HA2 -0.289 3.683 3.960 0.019 0.000 0.253 144 G HA3 -0.289 3.683 3.960 0.019 0.000 0.253 144 G C 0.130 175.026 174.900 -0.008 0.000 0.979 144 G CA 0.678 45.798 45.100 0.033 0.000 0.641 144 G HN 0.416 nan 8.290 nan 0.000 0.530 145 Q N -0.831 118.981 119.800 0.019 0.000 2.215 145 Q HA 0.453 4.804 4.340 0.019 0.000 0.256 145 Q C 0.102 176.160 176.000 0.097 0.000 0.972 145 Q CA -0.813 54.951 55.803 -0.065 0.000 0.889 145 Q CB 0.843 29.552 28.738 -0.048 0.000 1.281 145 Q HN 0.284 nan 8.270 nan 0.000 0.456 146 W N 0.832 122.123 121.300 -0.014 0.000 2.210 146 W HA 0.403 5.070 4.660 0.012 0.000 0.330 146 W C 0.269 176.798 176.519 0.016 0.000 1.334 146 W CA -0.441 56.900 57.345 -0.006 0.000 1.227 146 W CB -0.114 29.328 29.460 -0.031 0.000 1.178 146 W HN 0.607 nan 8.180 nan 0.000 0.560 147 A N 2.049 125.016 122.820 0.246 0.000 2.504 147 A HA 0.523 4.854 4.320 0.019 0.000 0.285 147 A C -0.296 177.337 177.584 0.082 0.000 1.261 147 A CA -0.872 51.253 52.037 0.147 0.000 0.741 147 A CB 0.766 19.845 19.000 0.131 0.000 1.327 147 A HN 0.543 nan 8.150 nan 0.000 0.441 148 E N 0.605 120.841 120.200 0.059 0.000 2.485 148 E HA 0.118 4.479 4.350 0.019 0.000 0.266 148 E C -2.123 174.448 176.600 -0.047 0.000 1.090 148 E CA -0.768 55.640 56.400 0.013 0.000 0.987 148 E CB -0.132 29.622 29.700 0.091 0.000 0.974 148 E HN 0.288 nan 8.360 nan 0.000 0.455 149 P HA 0.008 nan 4.420 nan 0.000 0.270 149 P C -0.465 176.910 177.300 0.125 0.000 1.223 149 P CA 0.508 63.523 63.100 -0.142 0.000 0.785 149 P CB 0.419 31.793 31.700 -0.544 0.000 0.923 150 I N -2.881 117.758 120.570 0.115 0.000 3.567 150 I HA 0.759 4.941 4.170 0.019 0.000 0.302 150 I C -0.677 175.418 176.117 -0.037 0.000 1.158 150 I CA -1.000 60.263 61.300 -0.063 0.000 1.027 150 I CB 1.994 39.979 38.000 -0.025 0.000 1.363 150 I HN 0.287 nan 8.210 nan 0.000 0.480 151 T N -1.138 113.334 114.554 -0.137 0.000 2.908 151 T HA 0.412 4.773 4.350 0.019 0.000 0.290 151 T C 0.665 175.398 174.700 0.055 0.000 1.034 151 T CA -0.812 61.289 62.100 0.000 0.000 1.010 151 T CB 2.049 70.898 68.868 -0.031 0.000 1.068 151 T HN 0.752 nan 8.240 nan 0.000 0.481 152 L N 1.382 122.632 121.223 0.044 0.000 2.079 152 L HA 0.033 4.385 4.340 0.019 0.000 0.210 152 L C 2.583 179.481 176.870 0.045 0.000 1.081 152 L CA 2.254 57.062 54.840 -0.053 0.000 0.752 152 L CB -0.978 41.014 42.059 -0.111 0.000 0.896 152 L HN 1.050 nan 8.230 nan 0.000 0.433 153 G N -0.552 108.388 108.800 0.233 0.000 2.418 153 G HA2 -0.372 3.599 3.960 0.019 0.000 0.217 153 G HA3 -0.372 3.599 3.960 0.019 0.000 0.217 153 G C 1.430 176.457 174.900 0.213 0.000 1.158 153 G CA 0.818 46.099 45.100 0.302 0.000 0.771 153 G HN 0.447 nan 8.290 nan 0.000 0.545 154 F N 1.454 121.385 119.950 -0.033 0.000 2.134 154 F HA 0.008 4.546 4.527 0.019 0.000 0.299 154 F C 2.546 178.317 175.800 -0.049 0.000 1.097 154 F CA 2.055 60.007 58.000 -0.080 0.000 1.264 154 F CB -0.085 38.802 39.000 -0.189 0.000 1.001 154 F HN 0.105 nan 8.300 nan 0.000 0.479 155 K N -0.007 120.401 120.400 0.014 0.000 2.009 155 K HA -0.233 4.098 4.320 0.019 0.000 0.210 155 K C 2.249 178.811 176.600 -0.064 0.000 1.049 155 K CA 2.246 58.452 56.287 -0.135 0.000 0.929 155 K CB -0.690 31.690 32.500 -0.200 0.000 0.714 155 K HN 0.370 nan 8.250 nan 0.000 0.440 156 F N 0.638 120.676 119.950 0.146 0.000 2.216 156 F HA -0.178 4.361 4.527 0.020 0.000 0.300 156 F C 2.460 178.349 175.800 0.149 0.000 1.085 156 F CA 0.604 58.725 58.000 0.203 0.000 1.326 156 F CB -0.170 38.928 39.000 0.164 0.000 1.027 156 F HN 0.199 nan 8.300 nan 0.000 0.497 157 A N 0.161 123.094 122.820 0.189 0.000 1.930 157 A HA -0.189 4.143 4.320 0.019 0.000 0.217 157 A C 2.074 179.677 177.584 0.032 0.000 1.175 157 A CA 1.641 53.718 52.037 0.067 0.000 0.627 157 A CB -0.716 18.248 19.000 -0.059 0.000 0.815 157 A HN 0.334 nan 8.150 nan 0.000 0.443 158 N N -1.230 117.372 118.700 -0.164 0.000 2.120 158 N HA -0.153 4.599 4.740 0.019 0.000 0.188 158 N C 1.542 176.998 175.510 -0.091 0.000 1.024 158 N CA 1.547 54.474 53.050 -0.205 0.000 0.852 158 N CB -0.363 37.853 38.487 -0.450 0.000 1.003 158 N HN 0.685 nan 8.380 nan 0.000 0.424 159 Y N -0.436 119.892 120.300 0.046 0.000 2.352 159 Y HA -0.193 4.368 4.550 0.019 0.000 0.292 159 Y C 2.253 178.201 175.900 0.079 0.000 1.136 159 Y CA 0.789 58.912 58.100 0.039 0.000 1.227 159 Y CB -0.314 38.198 38.460 0.087 0.000 0.991 159 Y HN 0.123 nan 8.280 nan 0.000 0.545 160 Y N -0.694 119.720 120.300 0.191 0.000 2.145 160 Y HA -0.378 4.183 4.550 0.019 0.000 0.286 160 Y C 2.505 178.511 175.900 0.177 0.000 1.145 160 Y CA 1.828 60.023 58.100 0.158 0.000 1.148 160 Y CB -0.877 37.661 38.460 0.130 0.000 0.981 160 Y HN 0.265 nan 8.280 nan 0.000 0.507 161 Y N 0.745 121.159 120.300 0.189 0.000 2.181 161 Y HA -0.271 4.291 4.550 0.019 0.000 0.288 161 Y C 2.243 178.182 175.900 0.065 0.000 1.146 161 Y CA 1.842 60.007 58.100 0.108 0.000 1.164 161 Y CB -0.147 38.331 38.460 0.031 0.000 0.982 161 Y HN 0.242 nan 8.280 nan 0.000 0.515 162 E N 0.127 120.239 120.200 -0.146 0.000 2.058 162 E HA -0.265 4.097 4.350 0.019 0.000 0.194 162 E C 1.978 178.456 176.600 -0.204 0.000 0.997 162 E CA 1.331 57.572 56.400 -0.264 0.000 0.801 162 E CB -0.304 29.282 29.700 -0.189 0.000 0.746 162 E HN 0.392 nan 8.360 nan 0.000 0.450 163 L N 0.527 121.661 121.223 -0.148 0.000 2.079 163 L HA -0.212 4.139 4.340 0.019 0.000 0.210 163 L C 2.206 179.001 176.870 -0.125 0.000 1.081 163 L CA 1.714 56.457 54.840 -0.162 0.000 0.752 163 L CB -0.673 41.294 42.059 -0.153 0.000 0.896 163 L HN 0.185 nan 8.230 nan 0.000 0.433 164 Y N -0.391 119.769 120.300 -0.233 0.000 2.242 164 Y HA -0.188 4.373 4.550 0.019 0.000 0.291 164 Y C 2.267 178.092 175.900 -0.126 0.000 1.137 164 Y CA 1.796 59.801 58.100 -0.159 0.000 1.181 164 Y CB -0.265 38.169 38.460 -0.043 0.000 0.989 164 Y HN 0.227 nan 8.280 nan 0.000 0.527 165 I N 0.356 120.792 120.570 -0.224 0.000 2.226 165 I HA -0.332 3.850 4.170 0.019 0.000 0.245 165 I C 2.713 178.677 176.117 -0.256 0.000 1.100 165 I CA 1.304 62.423 61.300 -0.302 0.000 1.374 165 I CB -0.782 37.045 38.000 -0.288 0.000 1.057 165 I HN 0.352 nan 8.210 nan 0.000 0.413 166 A N -0.086 122.618 122.820 -0.194 0.000 1.902 166 A HA -0.242 4.090 4.320 0.019 0.000 0.217 166 A C 2.439 179.951 177.584 -0.120 0.000 1.181 166 A CA 1.899 53.859 52.037 -0.128 0.000 0.623 166 A CB -1.267 17.680 19.000 -0.089 0.000 0.818 166 A HN 0.557 nan 8.150 nan 0.000 0.443 167 c N -0.809 117.700 118.600 -0.152 0.000 2.425 167 c HA -0.060 4.522 4.570 0.019 0.000 0.277 167 c C 2.866 176.842 174.090 -0.189 0.000 1.280 167 c CA 0.920 57.166 56.329 -0.138 0.000 1.744 167 c CB -1.213 41.220 42.510 -0.127 0.000 1.989 167 c HN 0.514 nan 8.230 nan 0.000 0.491 168 R N 0.634 120.940 120.500 -0.322 0.000 2.075 168 R HA -0.097 4.255 4.340 0.019 0.000 0.232 168 R C 2.159 178.373 176.300 -0.143 0.000 1.126 168 R CA 1.362 57.296 56.100 -0.278 0.000 0.963 168 R CB -0.878 29.180 30.300 -0.405 0.000 0.858 168 R HN 0.574 nan 8.270 nan 0.000 0.435 169 Q N 1.144 120.870 119.800 -0.125 0.000 2.084 169 Q HA -0.128 4.224 4.340 0.019 0.000 0.202 169 Q C 1.958 177.939 176.000 -0.031 0.000 0.978 169 Q CA 1.332 57.098 55.803 -0.062 0.000 0.844 169 Q CB -0.428 28.277 28.738 -0.055 0.000 0.898 169 Q HN 0.205 nan 8.270 nan 0.000 0.426 170 L N 0.047 121.249 121.223 -0.036 0.000 2.083 170 L HA 0.000 4.352 4.340 0.019 0.000 0.209 170 L C 2.115 178.977 176.870 -0.013 0.000 1.083 170 L CA 2.044 56.878 54.840 -0.010 0.000 0.752 170 L CB -0.919 41.138 42.059 -0.004 0.000 0.899 170 L HN 0.298 nan 8.230 nan 0.000 0.433 171 A N -0.946 121.854 122.820 -0.034 0.000 1.969 171 A HA -0.175 4.157 4.320 0.019 0.000 0.218 171 A C 2.201 179.774 177.584 -0.017 0.000 1.169 171 A CA 1.696 53.714 52.037 -0.032 0.000 0.635 171 A CB -0.850 18.123 19.000 -0.045 0.000 0.810 171 A HN 0.456 nan 8.150 nan 0.000 0.445 172 L N -0.282 120.946 121.223 0.008 0.000 2.056 172 L HA -0.035 4.317 4.340 0.019 0.000 0.207 172 L C 2.653 179.594 176.870 0.119 0.000 1.078 172 L CA 2.073 56.957 54.840 0.073 0.000 0.749 172 L CB -0.717 41.390 42.059 0.080 0.000 0.901 172 L HN 0.330 nan 8.230 nan 0.000 0.433 173 A N -0.630 122.231 122.820 0.069 0.000 1.865 173 A HA -0.297 4.035 4.320 0.019 0.000 0.217 173 A C 2.323 179.927 177.584 0.034 0.000 1.191 173 A CA 1.887 53.964 52.037 0.068 0.000 0.623 173 A CB -0.870 18.157 19.000 0.044 0.000 0.826 173 A HN 0.606 nan 8.150 nan 0.000 0.444 174 E N -0.310 119.887 120.200 -0.004 0.000 2.085 174 E HA -0.272 4.089 4.350 0.019 0.000 0.194 174 E C 1.995 178.526 176.600 -0.115 0.000 0.994 174 E CA 1.460 57.834 56.400 -0.044 0.000 0.801 174 E CB -0.188 29.490 29.700 -0.037 0.000 0.743 174 E HN 0.746 nan 8.360 nan 0.000 0.453 175 E N -0.671 119.433 120.200 -0.160 0.000 2.097 175 E HA -0.209 4.152 4.350 0.019 0.000 0.196 175 E C 1.284 177.508 176.600 -0.627 0.000 1.000 175 E CA 1.310 57.478 56.400 -0.387 0.000 0.804 175 E CB -0.151 29.276 29.700 -0.455 0.000 0.740 175 E HN 0.371 nan 8.360 nan 0.000 0.454 176 F N 0.203 120.101 119.950 -0.087 0.000 2.765 176 F HA 0.154 4.692 4.527 0.019 0.000 0.302 176 F C 0.434 176.157 175.800 -0.128 0.000 1.111 176 F CA -0.334 57.617 58.000 -0.081 0.000 1.359 176 F CB 0.568 39.549 39.000 -0.031 0.000 1.097 176 F HN -0.034 nan 8.300 nan 0.000 0.577 177 I N 2.479 122.988 120.570 -0.101 0.000 2.294 177 I HA 0.212 4.394 4.170 0.019 0.000 0.295 177 I C 0.114 176.127 176.117 -0.173 0.000 1.098 177 I CA 0.306 61.513 61.300 -0.154 0.000 1.277 177 I CB -0.372 37.557 38.000 -0.118 0.000 1.434 177 I HN 0.139 nan 8.210 nan 0.000 0.498 178 R N 3.325 123.673 120.500 -0.253 0.000 2.888 178 R HA 0.774 5.126 4.340 0.019 0.000 0.264 178 R C -0.395 175.837 176.300 -0.114 0.000 1.045 178 R CA -0.977 54.923 56.100 -0.333 0.000 0.962 178 R CB 1.788 31.593 30.300 -0.825 0.000 1.210 178 R HN 0.568 nan 8.270 nan 0.000 0.479 179 A N 1.573 124.381 122.820 -0.021 0.000 2.466 179 A HA 0.136 4.467 4.320 0.019 0.000 0.238 179 A C -0.265 177.448 177.584 0.215 0.000 1.074 179 A CA 0.320 52.426 52.037 0.114 0.000 0.774 179 A CB 0.294 19.356 19.000 0.105 0.000 1.015 179 A HN 0.449 nan 8.150 nan 0.000 0.498 180 K N 2.630 123.186 120.400 0.259 0.000 2.572 180 K HA 0.402 4.733 4.320 0.019 0.000 0.244 180 K C -1.735 174.985 176.600 0.200 0.000 0.965 180 K CA -0.304 56.157 56.287 0.290 0.000 0.943 180 K CB 0.529 33.216 32.500 0.312 0.000 1.154 180 K HN 0.534 nan 8.250 nan 0.000 0.447 181 I N 3.540 124.206 120.570 0.161 0.000 2.495 181 I HA 0.302 4.484 4.170 0.019 0.000 0.277 181 I C 0.726 176.970 176.117 0.212 0.000 1.045 181 I CA -0.354 61.032 61.300 0.144 0.000 1.135 181 I CB 1.185 39.179 38.000 -0.010 0.000 1.241 181 I HN 0.834 nan 8.210 nan 0.000 0.469 182 G N 2.840 111.829 108.800 0.314 0.000 3.873 182 G HA2 0.471 4.443 3.960 0.019 0.000 0.232 182 G HA3 0.471 4.443 3.960 0.019 0.000 0.232 182 G C 0.563 175.596 174.900 0.220 0.000 1.097 182 G CA 0.306 45.582 45.100 0.293 0.000 0.889 182 G HN 0.934 nan 8.290 nan 0.000 0.532 183 G N -0.263 108.609 108.800 0.120 0.000 2.782 183 G HA2 0.253 4.225 3.960 0.019 0.000 0.228 183 G HA3 0.253 4.225 3.960 0.019 0.000 0.228 183 G C 1.236 176.066 174.900 -0.117 0.000 1.372 183 G CA 0.529 45.494 45.100 -0.224 0.000 0.862 183 G HN 1.384 nan 8.290 nan 0.000 0.547 184 A N -1.046 121.672 122.820 -0.171 0.000 1.893 184 A HA -0.025 4.306 4.320 0.019 0.000 0.222 184 A C 2.533 180.096 177.584 -0.035 0.000 1.309 184 A CA 4.714 56.695 52.037 -0.094 0.000 0.681 184 A CB -0.959 17.976 19.000 -0.108 0.000 0.842 184 A HN 2.447 nan 8.150 nan 0.000 0.468 185 V N -5.367 114.532 119.914 -0.026 0.000 3.159 185 V HA 0.640 4.771 4.120 0.019 0.000 0.333 185 V C 1.137 177.246 176.094 0.024 0.000 1.424 185 V CA 0.570 62.875 62.300 0.007 0.000 1.125 185 V CB -0.642 31.183 31.823 0.004 0.000 1.075 185 V HN 1.944 nan 8.190 nan 0.000 0.482 186 G N 1.494 110.312 108.800 0.031 0.000 2.176 186 G HA2 -0.332 3.640 3.960 0.019 0.000 0.253 186 G HA3 -0.332 3.640 3.960 0.019 0.000 0.253 186 G C 0.878 175.818 174.900 0.066 0.000 0.979 186 G CA 1.123 46.261 45.100 0.063 0.000 0.641 186 G HN 1.122 nan 8.290 nan 0.000 0.530 187 T N -2.040 112.537 114.554 0.038 0.000 3.100 187 T HA 0.397 4.758 4.350 0.019 0.000 0.253 187 T C 1.634 176.370 174.700 0.061 0.000 1.118 187 T CA 1.071 63.196 62.100 0.041 0.000 1.058 187 T CB -0.215 68.662 68.868 0.015 0.000 0.953 187 T HN 1.171 nan 8.240 nan 0.000 0.515 188 M N -0.368 119.274 119.600 0.070 0.000 2.818 188 M HA -0.271 4.220 4.480 0.019 0.000 0.194 188 M C 1.540 177.870 176.300 0.050 0.000 0.586 188 M CA 0.452 55.840 55.300 0.148 0.000 0.664 188 M CB -1.902 30.872 32.600 0.290 0.000 2.418 188 M HN 0.491 nan 8.290 nan 0.000 0.517 189 A N 0.184 122.977 122.820 -0.045 0.000 1.940 189 A HA -0.188 4.144 4.320 0.019 0.000 0.219 189 A C 2.032 179.544 177.584 -0.120 0.000 1.176 189 A CA 2.408 54.412 52.037 -0.055 0.000 0.631 189 A CB -0.619 18.343 19.000 -0.064 0.000 0.814 189 A HN 0.862 nan 8.150 nan 0.000 0.446 190 S N -1.470 114.046 115.700 -0.307 0.000 2.383 190 S HA -0.197 4.284 4.470 0.019 0.000 0.229 190 S C 1.634 176.044 174.600 -0.316 0.000 1.030 190 S CA 1.265 59.194 58.200 -0.452 0.000 1.002 190 S CB -0.628 62.066 63.200 -0.843 0.000 0.829 190 S HN 0.748 nan 8.310 nan 0.000 0.467 191 W N 2.288 123.585 121.300 -0.006 0.000 3.077 191 W HA 0.405 5.077 4.660 0.019 0.000 0.266 191 W C 1.989 178.533 176.519 0.041 0.000 1.300 191 W CA -0.193 57.181 57.345 0.048 0.000 1.586 191 W CB -1.392 28.094 29.460 0.042 0.000 1.103 191 W HN 0.568 nan 8.180 nan 0.000 0.652 192 G N 1.953 110.867 108.800 0.190 0.000 2.690 192 G HA2 -0.558 3.413 3.960 0.019 0.000 0.334 192 G HA3 -0.558 3.413 3.960 0.019 0.000 0.334 192 G C 1.171 176.154 174.900 0.139 0.000 1.250 192 G CA 3.075 48.253 45.100 0.129 0.000 0.994 192 G HN 0.309 nan 8.290 nan 0.000 0.549 193 E N -0.274 119.993 120.200 0.111 0.000 2.072 193 E HA 0.248 4.610 4.350 0.019 0.000 0.191 193 E C 2.646 179.290 176.600 0.074 0.000 0.985 193 E CA 1.719 58.168 56.400 0.081 0.000 0.801 193 E CB -0.425 29.310 29.700 0.059 0.000 0.750 193 E HN 0.970 nan 8.360 nan 0.000 0.452 194 L N 0.519 121.795 121.223 0.088 0.000 2.650 194 L HA 0.241 4.592 4.340 0.019 0.000 0.235 194 L C 2.623 179.476 176.870 -0.029 0.000 1.149 194 L CA 0.223 55.076 54.840 0.022 0.000 0.887 194 L CB -0.327 41.746 42.059 0.023 0.000 1.021 194 L HN 0.400 nan 8.230 nan 0.000 0.441 195 G N 0.844 109.693 108.800 0.082 0.000 2.480 195 G HA2 -0.252 3.720 3.960 0.019 0.000 0.216 195 G HA3 -0.252 3.720 3.960 0.019 0.000 0.216 195 G C 1.431 176.281 174.900 -0.083 0.000 1.200 195 G CA 0.515 45.669 45.100 0.090 0.000 0.782 195 G HN 0.162 nan 8.290 nan 0.000 0.554 196 L N 0.653 121.855 121.223 -0.035 0.000 2.079 196 L HA 0.002 4.354 4.340 0.019 0.000 0.210 196 L C 2.754 179.549 176.870 -0.125 0.000 1.081 196 L CA 1.344 56.141 54.840 -0.071 0.000 0.752 196 L CB -0.647 41.399 42.059 -0.023 0.000 0.896 196 L HN 0.188 nan 8.230 nan 0.000 0.433 197 E N -0.877 119.253 120.200 -0.116 0.000 2.158 197 E HA -0.074 4.287 4.350 0.019 0.000 0.191 197 E C 2.392 178.871 176.600 -0.201 0.000 0.982 197 E CA 0.693 57.016 56.400 -0.129 0.000 0.823 197 E CB -0.102 29.542 29.700 -0.093 0.000 0.766 197 E HN 0.262 nan 8.360 nan 0.000 0.468 198 V N 1.512 121.243 119.914 -0.305 0.000 2.295 198 V HA -0.270 3.862 4.120 0.019 0.000 0.246 198 V C 2.663 178.510 176.094 -0.413 0.000 1.049 198 V CA 2.124 64.143 62.300 -0.467 0.000 1.024 198 V CB -0.496 30.757 31.823 -0.949 0.000 0.648 198 V HN 0.205 nan 8.190 nan 0.000 0.447 199 R N 0.139 120.398 120.500 -0.403 0.000 2.080 199 R HA -0.214 4.137 4.340 0.019 0.000 0.236 199 R C 2.560 178.688 176.300 -0.287 0.000 1.137 199 R CA 2.165 58.061 56.100 -0.340 0.000 0.943 199 R CB -0.403 29.686 30.300 -0.351 0.000 0.846 199 R HN 0.416 nan 8.270 nan 0.000 0.431 200 R N 0.307 120.649 120.500 -0.263 0.000 2.091 200 R HA -0.153 4.198 4.340 0.019 0.000 0.238 200 R C 2.281 178.530 176.300 -0.084 0.000 1.136 200 R CA 1.923 57.939 56.100 -0.140 0.000 0.959 200 R CB -0.105 30.149 30.300 -0.077 0.000 0.856 200 R HN 0.256 nan 8.270 nan 0.000 0.437 201 R N -0.362 120.072 120.500 -0.111 0.000 2.090 201 R HA -0.029 4.322 4.340 0.019 0.000 0.228 201 R C 2.325 178.580 176.300 -0.075 0.000 1.110 201 R CA 1.192 57.243 56.100 -0.083 0.000 0.973 201 R CB -0.178 30.067 30.300 -0.093 0.000 0.869 201 R HN 0.074 nan 8.270 nan 0.000 0.440 202 V N 1.079 120.929 119.914 -0.106 0.000 2.295 202 V HA -0.274 3.857 4.120 0.019 0.000 0.246 202 V C 2.410 178.486 176.094 -0.031 0.000 1.049 202 V CA 2.098 64.355 62.300 -0.072 0.000 1.024 202 V CB -0.716 31.051 31.823 -0.094 0.000 0.648 202 V HN 0.428 nan 8.190 nan 0.000 0.447 203 A N -0.313 122.493 122.820 -0.024 0.000 1.902 203 A HA -0.293 4.038 4.320 0.019 0.000 0.217 203 A C 2.294 179.891 177.584 0.022 0.000 1.181 203 A CA 2.112 54.166 52.037 0.028 0.000 0.623 203 A CB -0.549 18.515 19.000 0.107 0.000 0.818 203 A HN 0.678 nan 8.150 nan 0.000 0.443 204 E N -0.281 119.926 120.200 0.011 0.000 2.077 204 E HA -0.230 4.131 4.350 0.019 0.000 0.193 204 E C 2.387 178.984 176.600 -0.006 0.000 0.989 204 E CA 1.664 58.066 56.400 0.003 0.000 0.800 204 E CB -0.283 29.416 29.700 -0.002 0.000 0.746 204 E HN 0.505 nan 8.360 nan 0.000 0.452 205 R N 0.988 121.481 120.500 -0.011 0.000 2.105 205 R HA -0.068 4.284 4.340 0.019 0.000 0.239 205 R C 2.301 178.598 176.300 -0.004 0.000 1.135 205 R CA 1.765 57.859 56.100 -0.011 0.000 0.967 205 R CB -1.457 28.835 30.300 -0.014 0.000 0.861 205 R HN 0.282 nan 8.270 nan 0.000 0.442 206 L N -0.541 120.683 121.223 0.002 0.000 2.591 206 L HA 0.273 4.624 4.340 0.019 0.000 0.228 206 L C 1.624 178.496 176.870 0.003 0.000 1.133 206 L CA 0.515 55.359 54.840 0.007 0.000 0.880 206 L CB 0.136 42.206 42.059 0.019 0.000 1.033 206 L HN 0.610 nan 8.230 nan 0.000 0.450 207 G N 1.015 109.814 108.800 -0.001 0.000 2.176 207 G HA2 -0.269 3.703 3.960 0.019 0.000 0.252 207 G HA3 -0.269 3.703 3.960 0.019 0.000 0.252 207 G C -0.073 174.819 174.900 -0.013 0.000 1.024 207 G CA 0.069 45.164 45.100 -0.008 0.000 0.755 207 G HN 0.261 nan 8.290 nan 0.000 0.507 208 L N 0.535 121.754 121.223 -0.007 0.000 2.342 208 L HA 0.615 4.967 4.340 0.019 0.000 0.271 208 L C -1.605 175.246 176.870 -0.032 0.000 1.008 208 L CA -2.534 52.294 54.840 -0.020 0.000 0.818 208 L CB 2.096 44.157 42.059 0.003 0.000 1.296 208 L HN -0.056 nan 8.230 nan 0.000 0.427 209 P HA 0.179 nan 4.420 nan 0.000 0.274 209 P C -1.538 175.674 177.300 -0.146 0.000 1.256 209 P CA -0.092 62.903 63.100 -0.176 0.000 0.795 209 P CB 0.616 32.169 31.700 -0.244 0.000 1.038 210 H N -2.239 116.761 119.070 -0.116 0.000 2.821 210 H HA 0.389 4.956 4.556 0.019 0.000 0.373 210 H C -0.192 175.081 175.328 -0.090 0.000 1.165 210 H CA -0.824 55.167 56.048 -0.095 0.000 1.154 210 H CB 0.688 30.439 29.762 -0.019 0.000 1.765 210 H HN 0.452 nan 8.280 nan 0.000 0.549 211 H N 1.260 120.447 119.070 0.196 0.000 2.815 211 H HA -0.054 4.513 4.556 0.019 0.000 0.350 211 H C 1.169 176.644 175.328 0.245 0.000 1.080 211 H CA 0.427 56.573 56.048 0.164 0.000 1.433 211 H CB 2.591 32.447 29.762 0.156 0.000 1.432 211 H HN 0.504 nan 8.280 nan 0.000 0.592 212 V N 4.414 124.509 119.914 0.302 0.000 2.427 212 V HA 0.009 4.141 4.120 0.019 0.000 0.248 212 V C 0.908 177.127 176.094 0.208 0.000 1.051 212 V CA 1.513 63.959 62.300 0.243 0.000 1.048 212 V CB -0.145 31.775 31.823 0.162 0.000 0.666 212 V HN 0.573 nan 8.190 nan 0.000 0.456 213 I N -0.701 119.982 120.570 0.188 0.000 2.841 213 I HA 0.515 4.696 4.170 0.019 0.000 0.298 213 I C -0.642 175.540 176.117 0.107 0.000 1.304 213 I CA 0.247 61.626 61.300 0.133 0.000 1.019 213 I CB 2.317 40.374 38.000 0.094 0.000 1.282 213 I HN 0.311 nan 8.210 nan 0.000 0.432 214 T N 0.808 115.414 114.554 0.087 0.000 2.754 214 T HA 0.611 4.973 4.350 0.019 0.000 0.296 214 T C -0.055 174.677 174.700 0.054 0.000 1.205 214 T CA 0.067 62.197 62.100 0.051 0.000 1.009 214 T CB 1.617 70.526 68.868 0.068 0.000 1.368 214 T HN 0.691 nan 8.240 nan 0.000 0.509 215 T N -1.192 113.390 114.554 0.047 0.000 3.123 215 T HA 0.294 4.655 4.350 0.019 0.000 0.266 215 T C 1.493 176.227 174.700 0.058 0.000 1.170 215 T CA 0.205 62.336 62.100 0.053 0.000 0.978 215 T CB -0.427 68.474 68.868 0.056 0.000 2.402 215 T HN 0.769 nan 8.240 nan 0.000 0.525 216 Q N 0.352 120.185 119.800 0.055 0.000 2.226 216 Q HA 0.005 4.357 4.340 0.019 0.000 0.204 216 Q C 0.694 176.736 176.000 0.071 0.000 0.975 216 Q CA 0.980 56.815 55.803 0.053 0.000 0.866 216 Q CB -0.333 28.433 28.738 0.046 0.000 0.915 216 Q HN 0.618 nan 8.270 nan 0.000 0.440 217 V N -3.293 116.664 119.914 0.073 0.000 3.046 217 V HA 0.831 4.962 4.120 0.019 0.000 0.316 217 V C -0.295 175.850 176.094 0.085 0.000 1.104 217 V CA -0.857 61.500 62.300 0.095 0.000 1.006 217 V CB 1.192 33.065 31.823 0.084 0.000 1.058 217 V HN 0.117 nan 8.190 nan 0.000 0.440 218 A N 3.098 125.998 122.820 0.133 0.000 2.483 218 A HA 0.569 4.901 4.320 0.019 0.000 0.238 218 A C -2.072 175.510 177.584 -0.004 0.000 1.070 218 A CA -1.012 51.026 52.037 0.002 0.000 0.770 218 A CB -0.675 18.460 19.000 0.225 0.000 1.008 218 A HN 0.862 nan 8.150 nan 0.000 0.497 219 P HA 0.105 nan 4.420 nan 0.000 0.263 219 P C 0.031 177.360 177.300 0.047 0.000 1.195 219 P CA -0.009 63.049 63.100 -0.070 0.000 0.762 219 P CB 0.590 32.207 31.700 -0.138 0.000 0.799 220 R N 2.376 122.930 120.500 0.089 0.000 2.280 220 R HA -0.071 4.281 4.340 0.019 0.000 0.207 220 R C 1.669 178.002 176.300 0.055 0.000 1.043 220 R CA 1.031 57.238 56.100 0.178 0.000 1.006 220 R CB -0.724 29.627 30.300 0.085 0.000 0.885 220 R HN 0.483 nan 8.270 nan 0.000 0.467 221 E N -0.635 119.531 120.200 -0.057 0.000 2.160 221 E HA -0.191 4.171 4.350 0.019 0.000 0.195 221 E C 1.771 178.289 176.600 -0.136 0.000 0.991 221 E CA 1.788 58.096 56.400 -0.153 0.000 0.810 221 E CB -0.151 29.456 29.700 -0.155 0.000 0.742 221 E HN 0.400 nan 8.360 nan 0.000 0.466 222 S N -0.240 115.412 115.700 -0.080 0.000 2.368 222 S HA -0.133 4.349 4.470 0.019 0.000 0.224 222 S C 1.893 176.382 174.600 -0.185 0.000 1.029 222 S CA 0.735 58.868 58.200 -0.112 0.000 0.988 222 S CB -0.648 62.510 63.200 -0.070 0.000 0.838 222 S HN 0.226 nan 8.310 nan 0.000 0.462 223 F N 2.479 122.440 119.950 0.020 0.000 2.293 223 F HA 0.197 4.736 4.527 0.019 0.000 0.300 223 F C 2.778 178.602 175.800 0.040 0.000 1.086 223 F CA 0.611 58.661 58.000 0.083 0.000 1.375 223 F CB -0.590 38.475 39.000 0.107 0.000 1.045 223 F HN 0.335 nan 8.300 nan 0.000 0.516 224 A N -0.149 122.629 122.820 -0.070 0.000 1.929 224 A HA -0.058 4.274 4.320 0.019 0.000 0.216 224 A C 2.287 179.706 177.584 -0.275 0.000 1.176 224 A CA 1.399 53.162 52.037 -0.457 0.000 0.628 224 A CB -1.060 17.253 19.000 -1.145 0.000 0.816 224 A HN 0.155 nan 8.150 nan 0.000 0.444 225 V N 0.207 120.023 119.914 -0.162 0.000 2.407 225 V HA -0.233 3.898 4.120 0.019 0.000 0.248 225 V C 2.438 178.548 176.094 0.028 0.000 1.055 225 V CA 1.733 64.009 62.300 -0.039 0.000 1.049 225 V CB -0.728 31.080 31.823 -0.025 0.000 0.662 225 V HN 0.620 nan 8.190 nan 0.000 0.455 226 L N 0.121 121.377 121.223 0.055 0.000 2.017 226 L HA -0.163 4.188 4.340 0.019 0.000 0.208 226 L C 2.636 179.600 176.870 0.156 0.000 1.073 226 L CA 2.045 56.956 54.840 0.118 0.000 0.745 226 L CB -0.649 41.520 42.059 0.183 0.000 0.894 226 L HN 0.371 nan 8.230 nan 0.000 0.432 227 A N -0.708 122.203 122.820 0.152 0.000 1.883 227 A HA -0.232 4.100 4.320 0.019 0.000 0.217 227 A C 2.375 179.975 177.584 0.027 0.000 1.186 227 A CA 2.167 54.195 52.037 -0.015 0.000 0.624 227 A CB -0.806 17.951 19.000 -0.406 0.000 0.822 227 A HN 0.533 nan 8.150 nan 0.000 0.444 228 S N -0.230 115.527 115.700 0.095 0.000 2.359 228 S HA -0.115 4.366 4.470 0.019 0.000 0.224 228 S C 2.302 176.928 174.600 0.043 0.000 1.035 228 S CA 1.387 59.643 58.200 0.093 0.000 1.018 228 S CB -0.521 62.771 63.200 0.153 0.000 0.876 228 S HN 0.834 nan 8.310 nan 0.000 0.448 229 A N 1.059 123.909 122.820 0.049 0.000 1.933 229 A HA -0.010 4.321 4.320 0.019 0.000 0.218 229 A C 2.002 179.612 177.584 0.044 0.000 1.175 229 A CA 1.106 53.164 52.037 0.035 0.000 0.628 229 A CB -0.536 18.486 19.000 0.037 0.000 0.814 229 A HN 0.365 nan 8.150 nan 0.000 0.444 230 L N -0.529 120.733 121.223 0.065 0.000 2.056 230 L HA -0.051 4.301 4.340 0.019 0.000 0.207 230 L C 2.947 179.852 176.870 0.058 0.000 1.078 230 L CA 1.802 56.687 54.840 0.075 0.000 0.749 230 L CB -1.341 40.783 42.059 0.108 0.000 0.901 230 L HN 0.404 nan 8.230 nan 0.000 0.433 231 A N -0.920 121.918 122.820 0.029 0.000 1.898 231 A HA -0.190 4.141 4.320 0.019 0.000 0.216 231 A C 2.264 179.854 177.584 0.010 0.000 1.181 231 A CA 1.656 53.698 52.037 0.008 0.000 0.620 231 A CB -0.790 18.191 19.000 -0.032 0.000 0.819 231 A HN 0.341 nan 8.150 nan 0.000 0.442 232 L N -0.806 120.417 121.223 0.001 0.000 2.046 232 L HA -0.098 4.253 4.340 0.019 0.000 0.208 232 L C 2.485 179.354 176.870 -0.003 0.000 1.077 232 L CA 2.486 57.316 54.840 -0.017 0.000 0.747 232 L CB -0.434 41.605 42.059 -0.033 0.000 0.896 232 L HN 0.514 nan 8.230 nan 0.000 0.432 233 M N -1.247 118.374 119.600 0.035 0.000 2.132 233 M HA -0.158 4.333 4.480 0.019 0.000 0.263 233 M C 2.158 178.559 176.300 0.169 0.000 1.065 233 M CA 1.805 57.157 55.300 0.087 0.000 1.122 233 M CB -0.147 32.537 32.600 0.139 0.000 1.365 233 M HN 0.380 nan 8.290 nan 0.000 0.411 234 A N 0.250 123.160 122.820 0.149 0.000 1.940 234 A HA -0.113 4.218 4.320 0.019 0.000 0.219 234 A C 2.254 179.916 177.584 0.131 0.000 1.176 234 A CA 1.950 54.091 52.037 0.173 0.000 0.631 234 A CB -1.116 17.949 19.000 0.109 0.000 0.814 234 A HN 0.649 nan 8.150 nan 0.000 0.446 235 A N -0.711 122.142 122.820 0.054 0.000 1.969 235 A HA 0.064 4.396 4.320 0.019 0.000 0.218 235 A C 2.192 179.767 177.584 -0.014 0.000 1.169 235 A CA 1.578 53.626 52.037 0.017 0.000 0.635 235 A CB -0.769 18.223 19.000 -0.013 0.000 0.810 235 A HN 0.365 nan 8.150 nan 0.000 0.445 236 V N -1.225 118.640 119.914 -0.082 0.000 2.343 236 V HA -0.251 3.881 4.120 0.019 0.000 0.247 236 V C 2.266 178.182 176.094 -0.297 0.000 1.051 236 V CA 2.083 64.259 62.300 -0.207 0.000 1.036 236 V CB -0.946 30.644 31.823 -0.389 0.000 0.654 236 V HN 0.612 nan 8.190 nan 0.000 0.451 237 F N 0.222 120.193 119.950 0.035 0.000 2.259 237 F HA -0.091 4.447 4.527 0.019 0.000 0.298 237 F C 2.473 178.275 175.800 0.004 0.000 1.088 237 F CA 1.590 59.594 58.000 0.006 0.000 1.358 237 F CB -0.219 38.779 39.000 -0.004 0.000 1.040 237 F HN 0.182 nan 8.300 nan 0.000 0.505 238 E N 0.915 121.195 120.200 0.135 0.000 2.077 238 E HA -0.269 4.092 4.350 0.019 0.000 0.193 238 E C 2.457 179.097 176.600 0.066 0.000 0.989 238 E CA 1.169 57.620 56.400 0.085 0.000 0.800 238 E CB -0.106 29.630 29.700 0.060 0.000 0.746 238 E HN 0.326 nan 8.360 nan 0.000 0.452 239 R N 0.178 120.720 120.500 0.070 0.000 2.073 239 R HA -0.168 4.184 4.340 0.019 0.000 0.234 239 R C 2.599 178.986 176.300 0.145 0.000 1.134 239 R CA 1.388 57.559 56.100 0.120 0.000 0.952 239 R CB -0.355 30.039 30.300 0.156 0.000 0.850 239 R HN 0.272 nan 8.270 nan 0.000 0.433 240 L N 0.682 121.929 121.223 0.040 0.000 2.083 240 L HA -0.072 4.279 4.340 0.019 0.000 0.209 240 L C 2.190 179.013 176.870 -0.077 0.000 1.083 240 L CA 2.140 56.812 54.840 -0.280 0.000 0.752 240 L CB -0.585 41.188 42.059 -0.478 0.000 0.899 240 L HN 0.268 nan 8.230 nan 0.000 0.433 241 A N -1.370 121.459 122.820 0.015 0.000 1.898 241 A HA -0.094 4.238 4.320 0.019 0.000 0.216 241 A C 2.248 179.849 177.584 0.030 0.000 1.181 241 A CA 1.668 53.724 52.037 0.032 0.000 0.620 241 A CB -0.995 18.037 19.000 0.053 0.000 0.819 241 A HN 0.276 nan 8.150 nan 0.000 0.442 242 V N 0.116 120.053 119.914 0.038 0.000 2.287 242 V HA -0.304 3.827 4.120 0.019 0.000 0.248 242 V C 2.559 178.678 176.094 0.043 0.000 1.053 242 V CA 2.503 64.826 62.300 0.038 0.000 1.027 242 V CB -0.723 31.125 31.823 0.042 0.000 0.646 242 V HN 0.808 nan 8.190 nan 0.000 0.447 243 E N 0.065 120.299 120.200 0.057 0.000 2.051 243 E HA -0.218 4.143 4.350 0.019 0.000 0.192 243 E C 2.147 178.769 176.600 0.037 0.000 0.991 243 E CA 1.736 58.173 56.400 0.062 0.000 0.799 243 E CB -0.225 29.544 29.700 0.116 0.000 0.748 243 E HN 0.602 nan 8.360 nan 0.000 0.449 244 I N 0.412 120.995 120.570 0.022 0.000 2.286 244 I HA -0.276 3.905 4.170 0.019 0.000 0.248 244 I C 2.595 178.733 176.117 0.035 0.000 1.115 244 I CA 1.163 62.481 61.300 0.029 0.000 1.392 244 I CB -0.214 37.805 38.000 0.032 0.000 1.065 244 I HN 0.092 nan 8.210 nan 0.000 0.418 245 R N 0.431 120.950 120.500 0.032 0.000 2.081 245 R HA -0.145 4.207 4.340 0.019 0.000 0.235 245 R C 2.248 178.568 176.300 0.033 0.000 1.131 245 R CA 1.148 57.266 56.100 0.031 0.000 0.960 245 R CB -0.205 30.110 30.300 0.026 0.000 0.856 245 R HN 0.354 nan 8.270 nan 0.000 0.436 246 E N 0.850 121.071 120.200 0.034 0.000 2.047 246 E HA -0.137 4.224 4.350 0.019 0.000 0.191 246 E C 2.079 178.704 176.600 0.041 0.000 0.987 246 E CA 0.998 57.419 56.400 0.036 0.000 0.799 246 E CB -0.145 29.578 29.700 0.038 0.000 0.752 246 E HN 0.363 nan 8.360 nan 0.000 0.449 247 L N 1.064 122.312 121.223 0.041 0.000 2.362 247 L HA -0.064 4.287 4.340 0.019 0.000 0.219 247 L C 2.091 178.989 176.870 0.047 0.000 1.134 247 L CA 0.499 55.364 54.840 0.042 0.000 0.807 247 L CB -0.168 41.907 42.059 0.026 0.000 0.927 247 L HN -0.023 nan 8.230 nan 0.000 0.447 248 S N -1.007 114.722 115.700 0.048 0.000 2.527 248 S HA 0.068 4.549 4.470 0.019 0.000 0.222 248 S C 0.842 175.474 174.600 0.052 0.000 0.985 248 S CA -0.068 58.166 58.200 0.056 0.000 0.921 248 S CB -0.068 63.164 63.200 0.052 0.000 0.772 248 S HN 0.339 nan 8.310 nan 0.000 0.529 249 R N 2.182 122.710 120.500 0.046 0.000 2.697 249 R HA 0.018 4.369 4.340 0.019 0.000 0.265 249 R C -1.529 174.799 176.300 0.047 0.000 1.009 249 R CA -0.844 55.281 56.100 0.041 0.000 1.099 249 R CB -0.109 30.212 30.300 0.036 0.000 0.965 249 R HN 0.113 nan 8.270 nan 0.000 0.428 250 P HA -0.150 nan 4.420 nan 0.000 0.220 250 P C 0.008 177.337 177.300 0.049 0.000 1.148 250 P CA 1.381 64.507 63.100 0.044 0.000 0.803 250 P CB 0.295 32.016 31.700 0.034 0.000 0.782 251 E N -1.012 119.215 120.200 0.046 0.000 2.358 251 E HA 0.042 4.404 4.350 0.019 0.000 0.195 251 E C 1.973 178.617 176.600 0.074 0.000 1.010 251 E CA 0.616 57.047 56.400 0.052 0.000 0.856 251 E CB -0.295 29.427 29.700 0.037 0.000 0.795 251 E HN 0.346 nan 8.360 nan 0.000 0.504 252 I N -1.482 119.132 120.570 0.073 0.000 3.393 252 I HA 0.167 4.348 4.170 0.019 0.000 0.250 252 I C 1.285 177.449 176.117 0.078 0.000 1.122 252 I CA 0.319 61.673 61.300 0.090 0.000 1.484 252 I CB -0.036 38.017 38.000 0.087 0.000 1.468 252 I HN 0.166 nan 8.210 nan 0.000 0.461 253 G N 2.272 111.114 108.800 0.071 0.000 2.341 253 G HA2 -0.273 3.698 3.960 0.019 0.000 0.292 253 G HA3 -0.273 3.698 3.960 0.019 0.000 0.292 253 G C 0.510 175.451 174.900 0.067 0.000 1.021 253 G CA 0.802 45.949 45.100 0.078 0.000 0.905 253 G HN 0.523 nan 8.290 nan 0.000 0.508 254 E N -1.584 118.639 120.200 0.039 0.000 2.102 254 E HA 0.205 4.566 4.350 0.019 0.000 0.190 254 E C 0.618 177.192 176.600 -0.043 0.000 0.971 254 E CA 0.961 57.357 56.400 -0.007 0.000 0.821 254 E CB 0.556 30.248 29.700 -0.012 0.000 0.777 254 E HN 0.357 nan 8.360 nan 0.000 0.460 255 V N 2.281 122.190 119.914 -0.009 0.000 2.439 255 V HA 0.202 4.334 4.120 0.019 0.000 0.277 255 V C -0.803 175.321 176.094 0.051 0.000 1.008 255 V CA -0.620 61.677 62.300 -0.004 0.000 0.846 255 V CB 1.753 33.573 31.823 -0.005 0.000 1.031 255 V HN -0.102 nan 8.190 nan 0.000 0.441 256 V N 3.924 123.893 119.914 0.092 0.000 2.384 256 V HA 0.428 4.559 4.120 0.019 0.000 0.287 256 V C 0.316 176.483 176.094 0.121 0.000 1.020 256 V CA -0.572 61.801 62.300 0.122 0.000 0.850 256 V CB 1.759 33.694 31.823 0.186 0.000 0.987 256 V HN 0.916 nan 8.190 nan 0.000 0.436 257 E N 3.086 123.336 120.200 0.085 0.000 2.369 257 E HA 0.484 4.846 4.350 0.019 0.000 0.255 257 E C 1.247 177.887 176.600 0.066 0.000 1.172 257 E CA 0.734 57.177 56.400 0.072 0.000 0.932 257 E CB 1.070 30.800 29.700 0.050 0.000 1.040 257 E HN 0.882 nan 8.360 nan 0.000 0.454 258 G N 0.796 109.628 108.800 0.054 0.000 2.490 258 G HA2 -0.119 3.852 3.960 0.019 0.000 0.214 258 G HA3 -0.119 3.852 3.960 0.019 0.000 0.214 258 G C 0.503 175.430 174.900 0.045 0.000 1.151 258 G CA -0.117 45.008 45.100 0.040 0.000 0.684 258 G HN 1.456 nan 8.290 nan 0.000 0.518 270 N N 3.282 121.995 118.700 0.021 0.000 2.456 270 N HA 0.551 5.303 4.740 0.019 0.000 0.288 270 N C -2.559 172.964 175.510 0.022 0.000 1.059 270 N CA -1.410 51.653 53.050 0.020 0.000 0.946 270 N CB 1.930 40.427 38.487 0.016 0.000 1.150 270 N HN 0.392 nan 8.380 nan 0.000 0.479 271 P HA 0.104 nan 4.420 nan 0.000 0.214 271 P C 0.714 178.023 177.300 0.015 0.000 1.826 271 P CA -0.167 62.947 63.100 0.024 0.000 0.977 271 P CB -0.569 31.148 31.700 0.027 0.000 1.930 272 T N -2.405 112.157 114.554 0.013 0.000 2.962 272 T HA -0.058 4.304 4.350 0.019 0.000 0.270 272 T C 1.730 176.428 174.700 -0.003 0.000 1.088 272 T CA 1.037 63.141 62.100 0.006 0.000 1.127 272 T CB -0.306 68.567 68.868 0.009 0.000 0.883 272 T HN 0.107 nan 8.240 nan 0.000 0.493 273 A N 1.485 124.305 122.820 0.001 0.000 1.898 273 A HA 0.157 4.489 4.320 0.019 0.000 0.214 273 A C 2.669 180.245 177.584 -0.013 0.000 1.183 273 A CA 1.331 53.362 52.037 -0.010 0.000 0.622 273 A CB -0.846 18.152 19.000 -0.004 0.000 0.824 273 A HN 0.501 nan 8.150 nan 0.000 0.444 274 S N -0.014 115.687 115.700 0.002 0.000 2.399 274 S HA -0.158 4.323 4.470 0.019 0.000 0.231 274 S C 1.778 176.379 174.600 0.002 0.000 1.022 274 S CA 1.513 59.719 58.200 0.009 0.000 0.983 274 S CB -0.262 62.950 63.200 0.020 0.000 0.803 274 S HN 0.691 nan 8.310 nan 0.000 0.480 275 E N 0.762 120.960 120.200 -0.004 0.000 2.106 275 E HA -0.144 4.218 4.350 0.019 0.000 0.192 275 E C 2.268 178.848 176.600 -0.033 0.000 0.984 275 E CA 0.749 57.142 56.400 -0.010 0.000 0.806 275 E CB -0.091 29.605 29.700 -0.006 0.000 0.750 275 E HN 0.361 nan 8.360 nan 0.000 0.458 276 R N 0.926 121.394 120.500 -0.053 0.000 2.090 276 R HA -0.086 4.266 4.340 0.019 0.000 0.228 276 R C 2.200 178.432 176.300 -0.115 0.000 1.110 276 R CA 0.821 56.853 56.100 -0.114 0.000 0.973 276 R CB -0.107 30.110 30.300 -0.138 0.000 0.869 276 R HN 0.128 nan 8.270 nan 0.000 0.440 277 I N 0.329 120.862 120.570 -0.061 0.000 2.142 277 I HA -0.284 3.898 4.170 0.019 0.000 0.240 277 I C 2.178 178.296 176.117 0.001 0.000 1.078 277 I CA 1.221 62.504 61.300 -0.027 0.000 1.343 277 I CB -0.178 37.829 38.000 0.012 0.000 1.046 277 I HN 0.046 nan 8.210 nan 0.000 0.405 278 V N -0.253 119.665 119.914 0.007 0.000 2.295 278 V HA -0.319 3.813 4.120 0.019 0.000 0.246 278 V C 2.562 178.662 176.094 0.010 0.000 1.049 278 V CA 2.232 64.543 62.300 0.019 0.000 1.024 278 V CB -0.687 31.145 31.823 0.016 0.000 0.648 278 V HN 0.440 nan 8.190 nan 0.000 0.447 279 S N -0.619 115.070 115.700 -0.017 0.000 2.383 279 S HA -0.129 4.352 4.470 0.019 0.000 0.229 279 S C 1.822 176.420 174.600 -0.004 0.000 1.030 279 S CA 1.634 59.821 58.200 -0.021 0.000 1.002 279 S CB -0.259 62.897 63.200 -0.072 0.000 0.829 279 S HN 0.527 nan 8.310 nan 0.000 0.467 280 L N 0.446 121.649 121.223 -0.033 0.000 2.307 280 L HA 0.164 4.515 4.340 0.019 0.000 0.211 280 L C 2.762 179.701 176.870 0.116 0.000 1.099 280 L CA 0.738 55.593 54.840 0.026 0.000 0.816 280 L CB -0.529 41.487 42.059 -0.072 0.000 0.952 280 L HN 0.343 nan 8.230 nan 0.000 0.455 281 A N 0.441 123.304 122.820 0.071 0.000 1.933 281 A HA -0.211 4.121 4.320 0.019 0.000 0.218 281 A C 2.365 179.993 177.584 0.074 0.000 1.175 281 A CA 1.400 53.485 52.037 0.079 0.000 0.628 281 A CB -0.412 18.628 19.000 0.066 0.000 0.814 281 A HN 0.290 nan 8.150 nan 0.000 0.444 282 R N -2.252 118.291 120.500 0.073 0.000 2.091 282 R HA -0.183 4.169 4.340 0.019 0.000 0.238 282 R C 2.150 178.497 176.300 0.079 0.000 1.136 282 R CA 1.872 58.008 56.100 0.060 0.000 0.959 282 R CB -0.523 29.815 30.300 0.063 0.000 0.856 282 R HN 0.690 nan 8.270 nan 0.000 0.437 283 Y N 0.980 121.294 120.300 0.024 0.000 2.145 283 Y HA -0.231 4.330 4.550 0.019 0.000 0.286 283 Y C 2.135 178.058 175.900 0.038 0.000 1.145 283 Y CA 1.424 59.552 58.100 0.048 0.000 1.148 283 Y CB -0.245 38.272 38.460 0.096 0.000 0.981 283 Y HN -0.223 nan 8.280 nan 0.000 0.507 284 V N 1.834 121.817 119.914 0.116 0.000 2.332 284 V HA -0.355 3.777 4.120 0.019 0.000 0.248 284 V C 2.362 178.410 176.094 -0.077 0.000 1.055 284 V CA 2.488 64.801 62.300 0.021 0.000 1.038 284 V CB -0.887 30.985 31.823 0.082 0.000 0.651 284 V HN 0.513 nan 8.190 nan 0.000 0.450 285 R N 1.556 122.022 120.500 -0.056 0.000 2.148 285 R HA 0.032 4.384 4.340 0.019 0.000 0.227 285 R C 2.127 178.351 176.300 -0.128 0.000 1.103 285 R CA 1.393 57.442 56.100 -0.085 0.000 0.983 285 R CB -0.713 29.553 30.300 -0.057 0.000 0.874 285 R HN 0.382 nan 8.270 nan 0.000 0.451 286 A N 1.802 124.525 122.820 -0.163 0.000 2.015 286 A HA 0.029 4.360 4.320 0.019 0.000 0.219 286 A C 2.173 179.623 177.584 -0.223 0.000 1.163 286 A CA 0.819 52.749 52.037 -0.178 0.000 0.646 286 A CB -0.369 18.498 19.000 -0.222 0.000 0.806 286 A HN 0.310 nan 8.150 nan 0.000 0.448 287 L N 0.245 121.277 121.223 -0.319 0.000 2.275 287 L HA -0.126 4.225 4.340 0.019 0.000 0.215 287 L C 2.861 179.459 176.870 -0.452 0.000 1.119 287 L CA 1.494 56.106 54.840 -0.381 0.000 0.790 287 L CB -0.803 41.042 42.059 -0.356 0.000 0.919 287 L HN 0.664 nan 8.230 nan 0.000 0.443 288 T N -4.597 109.769 114.554 -0.313 0.000 2.833 288 T HA -0.265 4.097 4.350 0.019 0.000 0.269 288 T C 1.908 176.513 174.700 -0.158 0.000 1.054 288 T CA 1.066 63.022 62.100 -0.240 0.000 1.135 288 T CB -0.478 68.294 68.868 -0.159 0.000 0.869 288 T HN 0.335 nan 8.240 nan 0.000 0.466 289 H N 0.881 119.835 119.070 -0.193 0.000 2.352 289 H HA -0.025 4.542 4.556 0.019 0.000 0.299 289 H C 2.377 177.638 175.328 -0.112 0.000 1.097 289 H CA 1.793 57.758 56.048 -0.138 0.000 1.311 289 H CB -0.248 29.429 29.762 -0.142 0.000 1.377 289 H HN 0.305 nan 8.280 nan 0.000 0.504 290 V N 0.855 120.708 119.914 -0.102 0.000 2.295 290 V HA -0.259 3.872 4.120 0.019 0.000 0.246 290 V C 2.936 178.903 176.094 -0.211 0.000 1.049 290 V CA 1.629 63.840 62.300 -0.148 0.000 1.024 290 V CB -1.134 30.547 31.823 -0.236 0.000 0.648 290 V HN 0.490 nan 8.190 nan 0.000 0.447 291 A N -0.541 122.015 122.820 -0.440 0.000 1.902 291 A HA -0.174 4.157 4.320 0.019 0.000 0.217 291 A C 2.025 179.497 177.584 -0.187 0.000 1.181 291 A CA 1.809 53.630 52.037 -0.360 0.000 0.623 291 A CB -0.703 17.940 19.000 -0.595 0.000 0.818 291 A HN 0.464 nan 8.150 nan 0.000 0.443 292 F N 0.212 120.008 119.950 -0.257 0.000 2.234 292 F HA -0.054 4.485 4.527 0.019 0.000 0.299 292 F C 2.408 178.126 175.800 -0.136 0.000 1.087 292 F CA 1.498 59.377 58.000 -0.201 0.000 1.340 292 F CB -0.284 38.544 39.000 -0.286 0.000 1.031 292 F HN 0.305 nan 8.300 nan 0.000 0.500 293 E N -0.163 120.064 120.200 0.044 0.000 2.204 293 E HA -0.159 4.202 4.350 0.019 0.000 0.194 293 E C 1.490 178.095 176.600 0.009 0.000 0.989 293 E CA 0.707 57.130 56.400 0.039 0.000 0.824 293 E CB -0.219 29.520 29.700 0.065 0.000 0.756 293 E HN 0.352 nan 8.360 nan 0.000 0.477 294 N N 0.404 119.097 118.700 -0.012 0.000 2.512 294 N HA -0.079 4.672 4.740 0.019 0.000 0.183 294 N C 1.678 177.176 175.510 -0.019 0.000 1.073 294 N CA 0.316 53.359 53.050 -0.012 0.000 0.911 294 N CB 0.077 38.571 38.487 0.011 0.000 0.964 294 N HN 0.011 nan 8.380 nan 0.000 0.447 295 V N 1.127 121.018 119.914 -0.038 0.000 2.343 295 V HA -0.115 4.016 4.120 0.019 0.000 0.247 295 V C 1.424 177.513 176.094 -0.007 0.000 1.051 295 V CA 1.452 63.727 62.300 -0.042 0.000 1.036 295 V CB -0.759 31.012 31.823 -0.086 0.000 0.654 295 V HN 0.279 nan 8.190 nan 0.000 0.451 296 A N 0.837 123.664 122.820 0.012 0.000 3.051 296 A HA 0.386 4.718 4.320 0.019 0.000 0.257 296 A C 0.329 177.955 177.584 0.070 0.000 1.785 296 A CA -0.051 52.011 52.037 0.043 0.000 1.420 296 A CB -1.057 17.979 19.000 0.059 0.000 1.063 296 A HN 0.489 nan 8.150 nan 0.000 0.630 297 L N 0.350 121.601 121.223 0.047 0.000 2.452 297 L HA 0.144 4.495 4.340 0.019 0.000 0.267 297 L C 0.115 177.082 176.870 0.161 0.000 1.188 297 L CA -0.685 54.181 54.840 0.044 0.000 0.821 297 L CB 0.361 42.432 42.059 0.019 0.000 1.102 297 L HN 0.538 nan 8.230 nan 0.000 0.470 298 W N 2.813 124.057 121.300 -0.092 0.000 2.216 298 W HA 0.213 4.884 4.660 0.019 0.000 0.326 298 W C 1.103 177.532 176.519 -0.151 0.000 1.319 298 W CA -0.466 56.744 57.345 -0.226 0.000 1.213 298 W CB -0.514 28.838 29.460 -0.180 0.000 1.171 298 W HN 0.594 nan 8.180 nan 0.000 0.557 299 H N 1.222 120.406 119.070 0.190 0.000 1.452 299 H HA -0.314 4.253 4.556 0.019 0.000 0.090 299 H C 1.013 176.397 175.328 0.094 0.000 0.957 299 H CA 1.958 58.070 56.048 0.107 0.000 1.901 299 H CB -1.061 28.755 29.762 0.090 0.000 2.257 299 H HN 0.321 nan 8.280 nan 0.000 0.961 300 E N 2.790 123.136 120.200 0.244 0.000 2.511 300 E HA 0.100 4.462 4.350 0.019 0.000 0.196 300 E C 0.356 177.023 176.600 0.112 0.000 1.066 300 E CA 0.971 57.452 56.400 0.136 0.000 0.871 300 E CB 0.081 29.839 29.700 0.096 0.000 0.863 300 E HN 0.463 nan 8.360 nan 0.000 0.520 301 R N -1.599 118.981 120.500 0.133 0.000 4.605 301 R HA 0.082 4.433 4.340 0.019 0.000 0.242 301 R C -2.107 174.245 176.300 0.086 0.000 0.928 301 R CA -0.314 55.840 56.100 0.089 0.000 0.997 301 R CB -0.917 29.415 30.300 0.053 0.000 1.359 301 R HN -0.012 nan 8.270 nan 0.000 0.578 302 D N 0.624 121.024 120.400 0.001 0.000 2.531 302 D HA 0.468 5.120 4.640 0.019 0.000 0.244 302 D C -0.329 175.909 176.300 -0.103 0.000 1.090 302 D CA -1.025 52.920 54.000 -0.091 0.000 0.989 302 D CB 1.131 41.744 40.800 -0.312 0.000 1.433 302 D HN 0.455 nan 8.370 nan 0.000 0.492 303 L N 0.403 121.551 121.223 -0.124 0.000 2.653 303 L HA 0.210 4.561 4.340 0.019 0.000 0.231 303 L C 1.570 178.377 176.870 -0.104 0.000 1.153 303 L CA 0.609 55.395 54.840 -0.092 0.000 0.933 303 L CB -0.685 41.324 42.059 -0.083 0.000 1.175 303 L HN 0.748 nan 8.230 nan 0.000 0.473 304 T N -3.450 111.014 114.554 -0.150 0.000 3.098 304 T HA -0.103 4.259 4.350 0.019 0.000 0.266 304 T C 1.572 176.227 174.700 -0.075 0.000 1.145 304 T CA 0.968 62.989 62.100 -0.131 0.000 1.092 304 T CB -0.651 68.107 68.868 -0.183 0.000 0.908 304 T HN 0.573 nan 8.240 nan 0.000 0.526 305 N N 0.873 119.534 118.700 -0.065 0.000 2.416 305 N HA -0.005 4.747 4.740 0.019 0.000 0.177 305 N C 1.879 177.370 175.510 -0.032 0.000 1.036 305 N CA 0.862 53.886 53.050 -0.044 0.000 0.901 305 N CB -0.300 38.148 38.487 -0.064 0.000 0.976 305 N HN 0.415 nan 8.380 nan 0.000 0.444 306 S N 0.936 116.622 115.700 -0.024 0.000 2.335 306 S HA 0.086 4.567 4.470 0.019 0.000 0.217 306 S C 2.088 176.704 174.600 0.026 0.000 1.032 306 S CA 1.164 59.368 58.200 0.007 0.000 0.985 306 S CB -0.501 62.697 63.200 -0.004 0.000 0.896 306 S HN 0.507 nan 8.310 nan 0.000 0.445 307 A N 2.519 125.349 122.820 0.016 0.000 1.902 307 A HA -0.157 4.175 4.320 0.019 0.000 0.217 307 A C 1.766 179.379 177.584 0.049 0.000 1.181 307 A CA 2.151 54.207 52.037 0.031 0.000 0.623 307 A CB -1.167 17.844 19.000 0.019 0.000 0.818 307 A HN 0.827 nan 8.150 nan 0.000 0.443 308 N N -0.118 118.617 118.700 0.057 0.000 2.331 308 N HA -0.113 4.639 4.740 0.019 0.000 0.180 308 N C 1.280 176.865 175.510 0.125 0.000 1.019 308 N CA 1.651 54.770 53.050 0.116 0.000 0.881 308 N CB -0.522 38.045 38.487 0.132 0.000 0.972 308 N HN 0.647 nan 8.380 nan 0.000 0.435 309 E N 0.066 120.259 120.200 -0.011 0.000 2.107 309 E HA 0.025 4.387 4.350 0.019 0.000 0.191 309 E C 1.892 178.311 176.600 -0.300 0.000 0.982 309 E CA 0.414 56.592 56.400 -0.370 0.000 0.809 309 E CB 0.000 29.429 29.700 -0.453 0.000 0.756 309 E HN 0.389 nan 8.360 nan 0.000 0.459 310 R N 0.220 120.732 120.500 0.019 0.000 2.127 310 R HA -0.123 4.228 4.340 0.019 0.000 0.238 310 R C 2.257 178.578 176.300 0.036 0.000 1.134 310 R CA 1.038 57.220 56.100 0.137 0.000 0.975 310 R CB -0.116 30.256 30.300 0.121 0.000 0.865 310 R HN 0.073 nan 8.270 nan 0.000 0.447 311 V N 0.554 120.478 119.914 0.017 0.000 2.300 311 V HA -0.192 3.940 4.120 0.019 0.000 0.241 311 V C 2.169 178.268 176.094 0.008 0.000 1.034 311 V CA 1.578 63.906 62.300 0.047 0.000 1.021 311 V CB -0.724 31.172 31.823 0.120 0.000 0.662 311 V HN 0.588 nan 8.190 nan 0.000 0.458 312 W N 0.565 121.807 121.300 -0.097 0.000 2.436 312 W HA -0.044 4.628 4.660 0.019 0.000 0.284 312 W C 1.851 178.232 176.519 -0.230 0.000 1.225 312 W CA 0.883 58.143 57.345 -0.141 0.000 1.271 312 W CB -0.595 28.786 29.460 -0.130 0.000 1.114 312 W HN 0.220 nan 8.180 nan 0.000 0.559 313 I N 1.931 121.914 120.570 -0.979 0.000 2.202 313 I HA -0.182 3.999 4.170 0.019 0.000 0.242 313 I C -0.407 175.254 176.117 -0.760 0.000 1.091 313 I CA 1.206 61.805 61.300 -1.169 0.000 1.368 313 I CB -1.948 35.084 38.000 -1.613 0.000 1.058 313 I HN -0.168 nan 8.210 nan 0.000 0.410 314 P HA -0.109 nan 4.420 nan 0.000 0.216 314 P C 1.276 178.259 177.300 -0.528 0.000 1.153 314 P CA 1.375 63.953 63.100 -0.869 0.000 0.844 314 P CB -0.027 31.332 31.700 -0.569 0.000 0.787 315 E N -0.093 119.842 120.200 -0.441 0.000 2.072 315 E HA -0.098 4.263 4.350 0.019 0.000 0.191 315 E C 2.134 178.424 176.600 -0.516 0.000 0.985 315 E CA 1.138 57.089 56.400 -0.749 0.000 0.801 315 E CB -0.541 28.853 29.700 -0.510 0.000 0.750 315 E HN 0.127 nan 8.360 nan 0.000 0.452 316 A N 1.179 123.917 122.820 -0.137 0.000 1.902 316 A HA -0.145 4.186 4.320 0.019 0.000 0.217 316 A C 2.175 179.746 177.584 -0.022 0.000 1.181 316 A CA 1.011 53.068 52.037 0.033 0.000 0.623 316 A CB -0.545 18.608 19.000 0.255 0.000 0.818 316 A HN 0.124 nan 8.150 nan 0.000 0.443 317 L N -0.957 120.204 121.223 -0.103 0.000 2.093 317 L HA -0.113 4.239 4.340 0.019 0.000 0.208 317 L C 2.473 179.336 176.870 -0.012 0.000 1.085 317 L CA 0.862 55.679 54.840 -0.039 0.000 0.755 317 L CB -0.360 41.664 42.059 -0.058 0.000 0.904 317 L HN 0.356 nan 8.230 nan 0.000 0.435 318 L N -0.856 120.315 121.223 -0.086 0.000 2.156 318 L HA -0.111 4.240 4.340 0.019 0.000 0.208 318 L C 2.778 179.717 176.870 0.114 0.000 1.095 318 L CA 0.894 55.753 54.840 0.032 0.000 0.770 318 L CB -0.586 41.503 42.059 0.050 0.000 0.914 318 L HN 0.199 nan 8.230 nan 0.000 0.439 319 A N -0.094 122.761 122.820 0.057 0.000 1.873 319 A HA -0.185 4.147 4.320 0.019 0.000 0.215 319 A C 2.286 179.935 177.584 0.107 0.000 1.186 319 A CA 1.308 53.471 52.037 0.211 0.000 0.616 319 A CB -0.714 18.440 19.000 0.257 0.000 0.823 319 A HN 0.336 nan 8.150 nan 0.000 0.442 320 L N -0.330 120.938 121.223 0.075 0.000 2.046 320 L HA -0.222 4.129 4.340 0.019 0.000 0.208 320 L C 2.357 179.238 176.870 0.018 0.000 1.077 320 L CA 2.481 57.353 54.840 0.054 0.000 0.747 320 L CB -0.497 41.600 42.059 0.063 0.000 0.896 320 L HN 0.534 nan 8.230 nan 0.000 0.432 321 D N -0.183 120.239 120.400 0.037 0.000 2.104 321 D HA -0.304 4.348 4.640 0.019 0.000 0.194 321 D C 1.984 178.289 176.300 0.007 0.000 0.994 321 D CA 1.657 55.672 54.000 0.026 0.000 0.830 321 D CB 0.107 40.945 40.800 0.063 0.000 0.959 321 D HN 0.292 nan 8.370 nan 0.000 0.452 322 E N 0.127 120.353 120.200 0.043 0.000 2.058 322 E HA -0.156 4.205 4.350 0.019 0.000 0.194 322 E C 2.235 178.804 176.600 -0.051 0.000 0.997 322 E CA 1.215 57.627 56.400 0.020 0.000 0.801 322 E CB -0.532 29.195 29.700 0.045 0.000 0.746 322 E HN 0.492 nan 8.360 nan 0.000 0.450 323 I N 0.066 120.596 120.570 -0.067 0.000 2.163 323 I HA -0.314 3.867 4.170 0.019 0.000 0.243 323 I C 2.388 178.341 176.117 -0.272 0.000 1.085 323 I CA 1.159 62.384 61.300 -0.124 0.000 1.347 323 I CB -0.300 37.665 38.000 -0.058 0.000 1.044 323 I HN 0.190 nan 8.210 nan 0.000 0.408 324 L N -0.228 120.822 121.223 -0.290 0.000 2.017 324 L HA -0.209 4.143 4.340 0.019 0.000 0.208 324 L C 2.653 179.373 176.870 -0.251 0.000 1.073 324 L CA 1.683 56.285 54.840 -0.396 0.000 0.745 324 L CB -0.898 41.020 42.059 -0.236 0.000 0.894 324 L HN 0.246 nan 8.230 nan 0.000 0.432 325 T N -1.035 113.438 114.554 -0.136 0.000 2.746 325 T HA -0.171 4.191 4.350 0.019 0.000 0.267 325 T C 2.145 176.795 174.700 -0.084 0.000 1.039 325 T CA 1.689 63.740 62.100 -0.082 0.000 1.142 325 T CB -0.123 68.724 68.868 -0.035 0.000 0.866 325 T HN 0.249 nan 8.240 nan 0.000 0.444 326 S N 1.223 116.867 115.700 -0.093 0.000 2.368 326 S HA -0.013 4.468 4.470 0.019 0.000 0.225 326 S C 2.574 177.123 174.600 -0.085 0.000 1.030 326 S CA 0.945 59.101 58.200 -0.073 0.000 0.999 326 S CB -0.525 62.633 63.200 -0.070 0.000 0.844 326 S HN 0.589 nan 8.310 nan 0.000 0.459 327 A N 1.454 124.178 122.820 -0.160 0.000 1.902 327 A HA 0.015 4.347 4.320 0.019 0.000 0.217 327 A C 2.095 179.630 177.584 -0.082 0.000 1.181 327 A CA 1.020 52.973 52.037 -0.139 0.000 0.623 327 A CB -0.740 18.034 19.000 -0.377 0.000 0.818 327 A HN 0.451 nan 8.150 nan 0.000 0.443 328 L N -0.854 120.303 121.223 -0.110 0.000 2.017 328 L HA -0.203 4.148 4.340 0.019 0.000 0.208 328 L C 2.801 179.655 176.870 -0.027 0.000 1.073 328 L CA 2.182 56.989 54.840 -0.055 0.000 0.745 328 L CB -0.393 41.632 42.059 -0.056 0.000 0.894 328 L HN 0.541 nan 8.230 nan 0.000 0.432 329 R N -0.835 119.649 120.500 -0.028 0.000 2.075 329 R HA -0.144 4.207 4.340 0.019 0.000 0.232 329 R C 2.130 178.431 176.300 0.003 0.000 1.126 329 R CA 1.589 57.683 56.100 -0.009 0.000 0.963 329 R CB -0.197 30.098 30.300 -0.009 0.000 0.858 329 R HN 0.215 nan 8.270 nan 0.000 0.435 330 V N 1.262 121.176 119.914 0.001 0.000 2.295 330 V HA -0.262 3.869 4.120 0.019 0.000 0.246 330 V C 2.338 178.447 176.094 0.025 0.000 1.049 330 V CA 1.831 64.142 62.300 0.018 0.000 1.024 330 V CB -0.383 31.452 31.823 0.020 0.000 0.648 330 V HN 0.351 nan 8.190 nan 0.000 0.447 331 L N -0.672 120.559 121.223 0.013 0.000 2.083 331 L HA -0.184 4.167 4.340 0.019 0.000 0.209 331 L C 2.552 179.421 176.870 -0.001 0.000 1.083 331 L CA 1.606 56.446 54.840 -0.000 0.000 0.752 331 L CB -0.556 41.488 42.059 -0.026 0.000 0.899 331 L HN 0.271 nan 8.230 nan 0.000 0.433 332 K N -0.217 120.186 120.400 0.005 0.000 2.209 332 K HA -0.094 4.237 4.320 0.019 0.000 0.204 332 K C 1.260 177.881 176.600 0.035 0.000 1.048 332 K CA 0.973 57.269 56.287 0.014 0.000 0.940 332 K CB -0.030 32.477 32.500 0.011 0.000 0.729 332 K HN 0.357 nan 8.250 nan 0.000 0.451 333 N N 0.748 119.473 118.700 0.042 0.000 2.205 333 N HA 0.017 4.768 4.740 0.019 0.000 0.201 333 N C -0.085 175.479 175.510 0.090 0.000 1.128 333 N CA 0.104 53.191 53.050 0.061 0.000 0.867 333 N CB 0.758 39.274 38.487 0.048 0.000 0.996 333 N HN -0.044 nan 8.380 nan 0.000 0.503 334 V N 0.052 120.017 119.914 0.085 0.000 2.872 334 V HA 0.032 4.163 4.120 0.019 0.000 0.307 334 V C 0.012 176.203 176.094 0.162 0.000 1.072 334 V CA -0.473 61.893 62.300 0.110 0.000 1.148 334 V CB -0.036 31.843 31.823 0.093 0.000 0.954 334 V HN 0.102 nan 8.190 nan 0.000 0.490 335 Y N 4.591 124.920 120.300 0.048 0.000 2.367 335 Y HA 0.553 5.114 4.550 0.018 0.000 0.342 335 Y C 0.110 176.035 175.900 0.042 0.000 0.979 335 Y CA -1.616 56.513 58.100 0.048 0.000 1.161 335 Y CB 0.752 39.236 38.460 0.040 0.000 1.155 335 Y HN 0.578 nan 8.280 nan 0.000 0.503 336 I N 6.383 126.634 120.570 -0.531 0.000 2.322 336 I HA 0.074 4.255 4.170 0.019 0.000 0.292 336 I C -0.017 175.634 176.117 -0.776 0.000 1.060 336 I CA -0.147 60.861 61.300 -0.487 0.000 1.309 336 I CB 0.694 38.483 38.000 -0.351 0.000 1.415 336 I HN 0.603 nan 8.210 nan 0.000 0.492 337 D N 6.941 127.009 120.400 -0.553 0.000 2.494 337 D HA 0.102 4.754 4.640 0.019 0.000 0.217 337 D C 1.181 177.398 176.300 -0.138 0.000 1.153 337 D CA -0.102 53.698 54.000 -0.334 0.000 0.954 337 D CB 0.661 41.448 40.800 -0.021 0.000 1.034 337 D HN 0.466 nan 8.370 nan 0.000 0.518 338 E N 1.763 121.895 120.200 -0.114 0.000 2.118 338 E HA -0.237 4.125 4.350 0.019 0.000 0.195 338 E C 1.862 178.466 176.600 0.007 0.000 0.992 338 E CA 1.442 57.824 56.400 -0.030 0.000 0.804 338 E CB 0.238 29.953 29.700 0.025 0.000 0.741 338 E HN 0.668 nan 8.360 nan 0.000 0.458 339 E N 1.987 122.204 120.200 0.029 0.000 2.077 339 E HA -0.192 4.170 4.350 0.019 0.000 0.193 339 E C 1.894 178.514 176.600 0.034 0.000 0.989 339 E CA 1.271 57.696 56.400 0.042 0.000 0.800 339 E CB -0.613 29.124 29.700 0.061 0.000 0.746 339 E HN 0.190 nan 8.360 nan 0.000 0.452 340 R N -0.676 119.847 120.500 0.037 0.000 2.092 340 R HA 0.099 4.451 4.340 0.019 0.000 0.231 340 R C 2.608 178.916 176.300 0.012 0.000 1.119 340 R CA 1.227 57.348 56.100 0.036 0.000 0.970 340 R CB -0.453 29.880 30.300 0.055 0.000 0.864 340 R HN 0.442 nan 8.270 nan 0.000 0.440 341 I N 0.333 120.898 120.570 -0.009 0.000 2.163 341 I HA -0.308 3.874 4.170 0.019 0.000 0.243 341 I C 2.126 178.229 176.117 -0.023 0.000 1.085 341 I CA 1.573 62.858 61.300 -0.025 0.000 1.347 341 I CB -0.355 37.619 38.000 -0.043 0.000 1.044 341 I HN 0.175 nan 8.210 nan 0.000 0.408 342 T N -0.045 114.507 114.554 -0.003 0.000 2.777 342 T HA -0.162 4.199 4.350 0.019 0.000 0.266 342 T C 1.707 176.402 174.700 -0.008 0.000 1.040 342 T CA 1.301 63.403 62.100 0.005 0.000 1.141 342 T CB -0.270 68.613 68.868 0.024 0.000 0.868 342 T HN 0.408 nan 8.240 nan 0.000 0.444 343 E N 1.347 121.548 120.200 0.002 0.000 2.049 343 E HA -0.190 4.172 4.350 0.019 0.000 0.198 343 E C 2.273 178.850 176.600 -0.039 0.000 1.007 343 E CA 1.228 57.629 56.400 0.001 0.000 0.809 343 E CB -0.230 29.485 29.700 0.024 0.000 0.749 343 E HN 0.387 nan 8.360 nan 0.000 0.450 344 N N 0.818 119.485 118.700 -0.056 0.000 2.166 344 N HA -0.145 4.606 4.740 0.019 0.000 0.186 344 N C 1.868 177.167 175.510 -0.352 0.000 1.019 344 N CA 0.661 53.626 53.050 -0.142 0.000 0.856 344 N CB -0.340 38.109 38.487 -0.063 0.000 0.993 344 N HN 0.091 nan 8.380 nan 0.000 0.426 345 L N 1.675 122.755 121.223 -0.240 0.000 2.027 345 L HA -0.091 4.261 4.340 0.019 0.000 0.206 345 L C 2.048 178.791 176.870 -0.211 0.000 1.074 345 L CA 1.686 56.370 54.840 -0.260 0.000 0.745 345 L CB -0.736 41.251 42.059 -0.120 0.000 0.898 345 L HN 0.037 nan 8.230 nan 0.000 0.433 346 Q N -0.107 119.630 119.800 -0.104 0.000 2.124 346 Q HA -0.221 4.131 4.340 0.019 0.000 0.202 346 Q C 2.265 178.228 176.000 -0.062 0.000 0.977 346 Q CA 1.245 57.021 55.803 -0.046 0.000 0.850 346 Q CB -0.473 28.269 28.738 0.005 0.000 0.901 346 Q HN 0.425 nan 8.270 nan 0.000 0.429 347 K N 0.587 120.926 120.400 -0.101 0.000 2.097 347 K HA -0.026 4.306 4.320 0.019 0.000 0.205 347 K C 1.777 178.321 176.600 -0.094 0.000 1.050 347 K CA 1.187 57.450 56.287 -0.040 0.000 0.938 347 K CB -0.061 32.427 32.500 -0.019 0.000 0.718 347 K HN 0.145 nan 8.250 nan 0.000 0.442 348 A N 0.937 123.444 122.820 -0.522 0.000 1.970 348 A HA -0.004 4.328 4.320 0.019 0.000 0.216 348 A C 2.300 179.878 177.584 -0.009 0.000 1.170 348 A CA 0.510 52.242 52.037 -0.508 0.000 0.645 348 A CB -0.375 17.969 19.000 -1.093 0.000 0.816 348 A HN 0.255 nan 8.150 nan 0.000 0.447 349 L N -0.206 120.955 121.223 -0.103 0.000 2.010 349 L HA -0.217 4.134 4.340 0.019 0.000 0.219 349 L C -0.457 176.384 176.870 -0.049 0.000 1.077 349 L CA 2.150 56.931 54.840 -0.097 0.000 0.773 349 L CB -1.384 40.600 42.059 -0.124 0.000 0.892 349 L HN 0.245 nan 8.230 nan 0.000 0.436 350 P HA -0.204 nan 4.420 nan 0.000 0.217 350 P C 0.865 178.052 177.300 -0.188 0.000 1.148 350 P CA 1.663 64.658 63.100 -0.174 0.000 0.828 350 P CB -0.082 31.398 31.700 -0.366 0.000 0.783 351 Y N -1.245 119.095 120.300 0.067 0.000 2.510 351 Y HA 0.162 4.720 4.550 0.013 0.000 0.273 351 Y C 1.973 177.927 175.900 0.090 0.000 1.119 351 Y CA 0.109 58.271 58.100 0.103 0.000 1.286 351 Y CB -0.587 37.984 38.460 0.185 0.000 1.061 351 Y HN -0.020 nan 8.280 nan 0.000 0.542 352 I N -2.960 117.725 120.570 0.192 0.000 3.976 352 I HA 0.213 4.394 4.170 0.019 0.000 0.337 352 I C 0.295 176.466 176.117 0.089 0.000 1.359 352 I CA 0.378 61.756 61.300 0.130 0.000 1.098 352 I CB -0.058 37.988 38.000 0.076 0.000 1.027 352 I HN 0.035 nan 8.210 nan 0.000 0.394 353 L N 0.571 121.840 121.223 0.078 0.000 2.769 353 L HA 0.234 4.585 4.340 0.019 0.000 0.240 353 L C 1.873 178.743 176.870 -0.001 0.000 1.163 353 L CA -0.023 54.876 54.840 0.099 0.000 0.962 353 L CB -0.112 41.913 42.059 -0.057 0.000 1.258 353 L HN 0.118 nan 8.230 nan 0.000 0.513 354 T N -0.019 114.567 114.554 0.053 0.000 2.653 354 T HA -0.292 4.069 4.350 0.019 0.000 0.268 354 T C 1.771 176.446 174.700 -0.042 0.000 1.035 354 T CA 1.927 64.067 62.100 0.067 0.000 1.154 354 T CB -0.052 68.855 68.868 0.064 0.000 0.862 354 T HN 0.409 nan 8.240 nan 0.000 0.441 355 E N -0.182 119.935 120.200 -0.139 0.000 2.085 355 E HA -0.142 4.219 4.350 0.019 0.000 0.194 355 E C 1.951 178.329 176.600 -0.368 0.000 0.994 355 E CA 1.188 57.423 56.400 -0.276 0.000 0.801 355 E CB -0.208 29.227 29.700 -0.442 0.000 0.743 355 E HN 0.589 nan 8.360 nan 0.000 0.453 356 F N 0.334 120.152 119.950 -0.220 0.000 2.134 356 F HA -0.205 4.334 4.527 0.019 0.000 0.299 356 F C 2.565 178.238 175.800 -0.211 0.000 1.097 356 F CA 1.375 59.231 58.000 -0.240 0.000 1.264 356 F CB -0.467 38.344 39.000 -0.315 0.000 1.001 356 F HN 0.151 nan 8.300 nan 0.000 0.479 357 H N -0.592 118.553 119.070 0.125 0.000 2.389 357 H HA -0.127 4.440 4.556 0.019 0.000 0.299 357 H C 2.281 177.621 175.328 0.021 0.000 1.081 357 H CA 1.524 57.607 56.048 0.058 0.000 1.345 357 H CB -0.853 28.930 29.762 0.036 0.000 1.393 357 H HN 0.315 nan 8.280 nan 0.000 0.520 358 M N 1.050 120.704 119.600 0.090 0.000 2.086 358 M HA -0.188 4.303 4.480 0.019 0.000 0.261 358 M C 1.519 177.822 176.300 0.006 0.000 1.067 358 M CA 1.671 56.990 55.300 0.033 0.000 1.116 358 M CB -0.130 32.465 32.600 -0.008 0.000 1.348 358 M HN 0.234 nan 8.290 nan 0.000 0.407 359 N N -0.402 118.281 118.700 -0.029 0.000 2.120 359 N HA -0.160 4.591 4.740 0.019 0.000 0.188 359 N C 1.729 177.246 175.510 0.011 0.000 1.024 359 N CA 1.212 54.245 53.050 -0.029 0.000 0.852 359 N CB -0.145 38.298 38.487 -0.073 0.000 1.003 359 N HN 0.396 nan 8.380 nan 0.000 0.424 360 R N 0.703 121.229 120.500 0.042 0.000 2.081 360 R HA -0.030 4.321 4.340 0.019 0.000 0.235 360 R C 2.194 178.517 176.300 0.039 0.000 1.131 360 R CA 1.210 57.340 56.100 0.052 0.000 0.960 360 R CB -0.255 30.093 30.300 0.080 0.000 0.856 360 R HN 0.313 nan 8.270 nan 0.000 0.436 361 M N 0.130 119.755 119.600 0.041 0.000 2.213 361 M HA -0.158 4.334 4.480 0.019 0.000 0.263 361 M C 2.160 178.470 176.300 0.016 0.000 1.062 361 M CA 1.596 56.912 55.300 0.028 0.000 1.105 361 M CB -0.283 32.334 32.600 0.028 0.000 1.385 361 M HN 0.122 nan 8.290 nan 0.000 0.417 362 I N 0.027 120.604 120.570 0.012 0.000 2.252 362 I HA -0.262 3.919 4.170 0.019 0.000 0.245 362 I C 2.396 178.517 176.117 0.006 0.000 1.102 362 I CA 1.213 62.515 61.300 0.005 0.000 1.385 362 I CB -0.408 37.590 38.000 -0.003 0.000 1.064 362 I HN 0.214 nan 8.210 nan 0.000 0.414 363 K N 0.873 121.278 120.400 0.009 0.000 2.103 363 K HA -0.201 4.131 4.320 0.019 0.000 0.207 363 K C 1.589 178.195 176.600 0.010 0.000 1.048 363 K CA 1.421 57.714 56.287 0.010 0.000 0.930 363 K CB -0.235 32.273 32.500 0.014 0.000 0.716 363 K HN 0.454 nan 8.250 nan 0.000 0.444 364 E N -0.733 119.474 120.200 0.012 0.000 2.502 364 E HA -0.002 4.359 4.350 0.019 0.000 0.194 364 E C 0.891 177.495 176.600 0.007 0.000 1.062 364 E CA 0.303 56.709 56.400 0.010 0.000 0.867 364 E CB 0.377 30.084 29.700 0.012 0.000 0.888 364 E HN 0.521 nan 8.360 nan 0.000 0.510 365 G N 0.694 109.498 108.800 0.006 0.000 2.231 365 G HA2 -0.234 3.738 3.960 0.019 0.000 0.206 365 G HA3 -0.234 3.738 3.960 0.019 0.000 0.206 365 G C 0.451 175.354 174.900 0.003 0.000 0.996 365 G CA -0.253 44.849 45.100 0.004 0.000 0.645 365 G HN 0.442 nan 8.290 nan 0.000 0.498 366 A N 0.820 123.643 122.820 0.005 0.000 2.425 366 A HA 0.670 5.002 4.320 0.019 0.000 0.242 366 A C 1.174 178.759 177.584 0.002 0.000 1.077 366 A CA 1.049 53.088 52.037 0.004 0.000 0.781 366 A CB 0.230 19.233 19.000 0.005 0.000 1.020 366 A HN 1.993 nan 8.150 nan 0.000 0.494 367 S N 1.179 116.880 115.700 0.001 0.000 2.600 367 S HA 0.189 4.670 4.470 0.019 0.000 0.265 367 S C 1.197 175.796 174.600 -0.001 0.000 1.325 367 S CA 0.202 58.401 58.200 -0.000 0.000 1.002 367 S CB 0.721 63.921 63.200 -0.001 0.000 0.921 367 S HN 0.836 nan 8.310 nan 0.000 0.554 368 R N 0.956 121.454 120.500 -0.003 0.000 2.083 368 R HA -0.129 4.223 4.340 0.019 0.000 0.237 368 R C 2.370 178.668 176.300 -0.004 0.000 1.137 368 R CA 1.561 57.657 56.100 -0.006 0.000 0.951 368 R CB -1.129 29.166 30.300 -0.009 0.000 0.851 368 R HN 0.864 nan 8.270 nan 0.000 0.434 369 A N 0.855 123.673 122.820 -0.003 0.000 1.940 369 A HA -0.203 4.129 4.320 0.019 0.000 0.219 369 A C 1.884 179.467 177.584 -0.000 0.000 1.176 369 A CA 1.767 53.803 52.037 -0.002 0.000 0.631 369 A CB -0.386 18.613 19.000 -0.002 0.000 0.814 369 A HN 0.550 nan 8.150 nan 0.000 0.446 370 E N -0.251 119.949 120.200 0.000 0.000 2.046 370 E HA -0.016 4.345 4.350 0.019 0.000 0.190 370 E C 2.369 178.971 176.600 0.004 0.000 0.982 370 E CA 0.886 57.287 56.400 0.002 0.000 0.800 370 E CB -0.329 29.372 29.700 0.002 0.000 0.756 370 E HN 0.591 nan 8.360 nan 0.000 0.449 371 A N 0.914 123.737 122.820 0.005 0.000 1.883 371 A HA -0.268 4.063 4.320 0.019 0.000 0.217 371 A C 2.613 180.204 177.584 0.011 0.000 1.186 371 A CA 2.230 54.273 52.037 0.009 0.000 0.624 371 A CB -1.639 17.365 19.000 0.007 0.000 0.822 371 A HN 0.503 nan 8.150 nan 0.000 0.444 372 Y N -1.502 118.801 120.300 0.005 0.000 2.097 372 Y HA -0.085 4.477 4.550 0.019 0.000 0.282 372 Y C 2.960 178.866 175.900 0.009 0.000 1.152 372 Y CA 3.132 61.235 58.100 0.005 0.000 1.136 372 Y CB -1.506 36.953 38.460 -0.001 0.000 0.975 372 Y HN 0.653 nan 8.280 nan 0.000 0.498 373 K N 0.875 121.279 120.400 0.006 0.000 2.044 373 K HA -0.241 4.091 4.320 0.019 0.000 0.210 373 K C 1.946 178.551 176.600 0.008 0.000 1.049 373 K CA 1.971 58.262 56.287 0.006 0.000 0.927 373 K CB -0.986 31.515 32.500 0.003 0.000 0.713 373 K HN 0.792 nan 8.250 nan 0.000 0.443 374 K N -0.477 119.928 120.400 0.009 0.000 2.228 374 K HA 0.207 4.538 4.320 0.019 0.000 0.202 374 K C 2.556 179.165 176.600 0.015 0.000 1.051 374 K CA 0.745 57.036 56.287 0.007 0.000 0.960 374 K CB 0.097 32.599 32.500 0.004 0.000 0.743 374 K HN 0.357 nan 8.250 nan 0.000 0.458 375 A N 2.202 125.041 122.820 0.032 0.000 1.970 375 A HA -0.109 4.223 4.320 0.019 0.000 0.216 375 A C 2.391 180.012 177.584 0.062 0.000 1.170 375 A CA 1.737 53.812 52.037 0.063 0.000 0.645 375 A CB -0.596 18.459 19.000 0.091 0.000 0.816 375 A HN 0.290 nan 8.150 nan 0.000 0.447 376 K N -0.765 119.659 120.400 0.041 0.000 2.127 376 K HA -0.146 4.185 4.320 0.019 0.000 0.208 376 K C 1.849 178.473 176.600 0.040 0.000 1.047 376 K CA 2.500 58.811 56.287 0.040 0.000 0.927 376 K CB -1.570 30.946 32.500 0.025 0.000 0.716 376 K HN 0.853 nan 8.250 nan 0.000 0.450 377 E N -0.028 120.186 120.200 0.024 0.000 2.479 377 E HA 0.370 4.732 4.350 0.019 0.000 0.193 377 E C 0.640 177.237 176.600 -0.005 0.000 1.049 377 E CA 0.379 56.787 56.400 0.013 0.000 0.870 377 E CB -0.210 29.492 29.700 0.004 0.000 0.944 377 E HN 0.415 nan 8.360 nan 0.000 0.492 378 V N 2.292 122.202 119.914 -0.005 0.000 2.488 378 V HA 0.231 4.363 4.120 0.019 0.000 0.277 378 V C 0.199 176.261 176.094 -0.054 0.000 1.046 378 V CA -0.447 61.821 62.300 -0.054 0.000 0.986 378 V CB 1.299 33.054 31.823 -0.113 0.000 0.989 378 V HN 0.292 nan 8.190 nan 0.000 0.475 379 K N 4.344 124.682 120.400 -0.103 0.000 2.347 379 K HA 0.743 5.075 4.320 0.019 0.000 0.262 379 K C -0.477 176.046 176.600 -0.129 0.000 1.052 379 K CA -0.178 56.029 56.287 -0.133 0.000 0.946 379 K CB 1.698 34.078 32.500 -0.199 0.000 1.220 379 K HN 0.803 nan 8.250 nan 0.000 0.450 380 A N 3.451 126.217 122.820 -0.091 0.000 2.480 380 A HA 0.301 4.632 4.320 0.019 0.000 0.289 380 A C -1.300 176.297 177.584 0.022 0.000 1.044 380 A CA -0.803 51.168 52.037 -0.111 0.000 0.761 380 A CB 0.862 19.669 19.000 -0.323 0.000 1.289 380 A HN 0.545 nan 8.150 nan 0.000 0.401 381 L N 1.504 122.700 121.223 -0.044 0.000 2.456 381 L HA 0.643 4.994 4.340 0.019 0.000 0.272 381 L C 0.784 177.576 176.870 -0.130 0.000 1.189 381 L CA 1.402 56.164 54.840 -0.130 0.000 0.846 381 L CB 1.194 43.190 42.059 -0.106 0.000 1.111 381 L HN 0.882 nan 8.230 nan 0.000 0.475 382 T N 2.849 117.191 114.554 -0.355 0.000 3.012 382 T HA 0.420 4.782 4.350 0.019 0.000 0.330 382 T C -0.201 174.080 174.700 -0.698 0.000 1.321 382 T CA -0.407 61.504 62.100 -0.315 0.000 1.067 382 T CB 0.333 69.124 68.868 -0.130 0.000 1.235 382 T HN 0.252 nan 8.240 nan 0.000 0.479 383 F N 1.870 121.630 119.950 -0.316 0.000 2.668 383 F HA 0.248 4.785 4.527 0.017 0.000 0.301 383 F C 2.078 177.399 175.800 -0.800 0.000 1.106 383 F CA -0.476 57.139 58.000 -0.642 0.000 1.289 383 F CB 0.510 39.207 39.000 -0.506 0.000 1.006 383 F HN 0.763 nan 8.300 nan 0.000 0.535 384 E N 0.343 120.249 120.200 -0.490 0.000 2.267 384 E HA -0.285 4.077 4.350 0.019 0.000 0.197 384 E C 1.598 177.851 176.600 -0.580 0.000 0.998 384 E CA 1.771 57.925 56.400 -0.411 0.000 0.830 384 E CB -0.875 28.700 29.700 -0.210 0.000 0.751 384 E HN 0.708 nan 8.360 nan 0.000 0.491 385 Y N 1.171 120.921 120.300 -0.916 0.000 2.403 385 Y HA -0.053 4.508 4.550 0.018 0.000 0.291 385 Y C 1.767 177.058 175.900 -1.016 0.000 1.143 385 Y CA 0.982 58.537 58.100 -0.908 0.000 1.257 385 Y CB -0.621 37.207 38.460 -1.054 0.000 0.984 385 Y HN -0.065 nan 8.280 nan 0.000 0.550 386 Q N 0.689 119.668 119.800 -1.368 0.000 2.541 386 Q HA -0.056 4.295 4.340 0.019 0.000 0.215 386 Q C 1.221 176.900 176.000 -0.536 0.000 0.977 386 Q CA 0.428 55.521 55.803 -1.184 0.000 0.934 386 Q CB -0.014 28.253 28.738 -0.785 0.000 0.988 386 Q HN 0.388 nan 8.270 nan 0.000 0.521 387 K N 0.386 120.587 120.400 -0.332 0.000 2.487 387 K HA -0.025 4.307 4.320 0.019 0.000 0.192 387 K C 0.067 176.748 176.600 0.134 0.000 1.027 387 K CA 0.006 56.258 56.287 -0.058 0.000 1.054 387 K CB -0.152 32.326 32.500 -0.036 0.000 0.824 387 K HN 0.251 nan 8.250 nan 0.000 0.510 388 W N 2.743 124.053 121.300 0.017 0.000 2.187 388 W HA 0.136 4.808 4.660 0.019 0.000 0.348 388 W C -1.849 174.678 176.519 0.012 0.000 1.282 388 W CA -2.153 55.208 57.345 0.027 0.000 1.271 388 W CB -1.039 28.435 29.460 0.023 0.000 1.170 388 W HN -0.102 nan 8.180 nan 0.000 0.583 389 P HA 0.003 nan 4.420 nan 0.000 0.243 389 P C 1.008 178.294 177.300 -0.024 0.000 1.672 389 P CA 0.094 63.250 63.100 0.094 0.000 1.000 389 P CB -0.397 31.349 31.700 0.077 0.000 1.562 390 V N -2.024 117.750 119.914 -0.233 0.000 2.490 390 V HA -0.209 3.923 4.120 0.019 0.000 0.250 390 V C 1.985 177.989 176.094 -0.150 0.000 1.061 390 V CA 1.404 63.490 62.300 -0.357 0.000 1.064 390 V CB -1.281 30.016 31.823 -0.878 0.000 0.670 390 V HN 0.060 nan 8.190 nan 0.000 0.461 391 E N 0.300 120.438 120.200 -0.104 0.000 2.106 391 E HA -0.144 4.217 4.350 0.019 0.000 0.192 391 E C 2.502 179.089 176.600 -0.022 0.000 0.984 391 E CA 1.263 57.640 56.400 -0.040 0.000 0.806 391 E CB -0.168 29.526 29.700 -0.009 0.000 0.750 391 E HN 0.585 nan 8.360 nan 0.000 0.458 392 R N 0.428 120.920 120.500 -0.013 0.000 2.075 392 R HA -0.093 4.258 4.340 0.019 0.000 0.232 392 R C 2.522 178.811 176.300 -0.018 0.000 1.126 392 R CA 0.852 56.945 56.100 -0.012 0.000 0.963 392 R CB -0.386 29.914 30.300 -0.000 0.000 0.858 392 R HN 0.196 nan 8.270 nan 0.000 0.435 393 L N 0.560 121.783 121.223 0.000 0.000 2.013 393 L HA -0.243 4.109 4.340 0.019 0.000 0.212 393 L C 2.495 179.352 176.870 -0.021 0.000 1.073 393 L CA 1.453 56.299 54.840 0.010 0.000 0.753 393 L CB -0.523 41.605 42.059 0.115 0.000 0.890 393 L HN 0.190 nan 8.230 nan 0.000 0.432 394 I N -0.245 120.324 120.570 -0.001 0.000 2.127 394 I HA -0.317 3.865 4.170 0.019 0.000 0.241 394 I C 2.670 178.740 176.117 -0.077 0.000 1.075 394 I CA 1.517 62.798 61.300 -0.032 0.000 1.334 394 I CB -0.207 37.792 38.000 -0.002 0.000 1.040 394 I HN 0.286 nan 8.210 nan 0.000 0.405 395 E N 1.230 121.391 120.200 -0.064 0.000 2.077 395 E HA -0.246 4.115 4.350 0.019 0.000 0.193 395 E C 1.703 178.247 176.600 -0.093 0.000 0.989 395 E CA 1.706 58.059 56.400 -0.078 0.000 0.800 395 E CB -0.082 29.586 29.700 -0.052 0.000 0.746 395 E HN 0.364 nan 8.360 nan 0.000 0.452 396 D N -0.073 120.275 120.400 -0.086 0.000 2.117 396 D HA -0.144 4.507 4.640 0.019 0.000 0.197 396 D C 1.807 178.025 176.300 -0.136 0.000 0.987 396 D CA 1.605 55.543 54.000 -0.103 0.000 0.829 396 D CB -0.554 40.185 40.800 -0.102 0.000 0.961 396 D HN 0.330 nan 8.370 nan 0.000 0.460 397 A N 0.735 123.467 122.820 -0.147 0.000 1.902 397 A HA -0.115 4.217 4.320 0.019 0.000 0.217 397 A C 2.315 179.834 177.584 -0.109 0.000 1.181 397 A CA 0.949 52.908 52.037 -0.130 0.000 0.623 397 A CB -0.727 18.214 19.000 -0.097 0.000 0.818 397 A HN 0.235 nan 8.150 nan 0.000 0.443 398 L N 0.559 121.629 121.223 -0.255 0.000 2.478 398 L HA -0.063 4.288 4.340 0.019 0.000 0.223 398 L C 2.510 179.226 176.870 -0.257 0.000 1.140 398 L CA 1.123 55.653 54.840 -0.518 0.000 0.842 398 L CB -0.357 41.431 42.059 -0.451 0.000 0.953 398 L HN 0.590 nan 8.230 nan 0.000 0.452 399 S N -0.463 115.159 115.700 -0.130 0.000 2.561 399 S HA 0.077 4.558 4.470 0.019 0.000 0.225 399 S C 0.816 175.403 174.600 -0.022 0.000 0.977 399 S CA -0.231 57.931 58.200 -0.065 0.000 0.926 399 S CB -0.425 62.736 63.200 -0.065 0.000 0.769 399 S HN 0.236 nan 8.310 nan 0.000 0.533 400 L N 1.788 123.007 121.223 -0.007 0.000 2.439 400 L HA 0.465 4.817 4.340 0.019 0.000 0.269 400 L C 0.746 177.698 176.870 0.136 0.000 1.179 400 L CA -0.175 54.620 54.840 -0.075 0.000 0.828 400 L CB 0.303 42.113 42.059 -0.415 0.000 1.106 400 L HN 0.306 nan 8.230 nan 0.000 0.467 401 K N 4.240 124.730 120.400 0.149 0.000 2.156 401 K HA 0.668 4.999 4.320 0.019 0.000 0.271 401 K C -0.773 175.983 176.600 0.260 0.000 0.995 401 K CA -0.503 55.908 56.287 0.206 0.000 0.890 401 K CB 0.996 33.586 32.500 0.150 0.000 1.073 401 K HN 0.535 nan 8.250 nan 0.000 0.454 402 L N 1.919 123.250 121.223 0.181 0.000 2.322 402 L HA 0.366 4.717 4.340 0.019 0.000 0.279 402 L C 0.520 177.428 176.870 0.065 0.000 1.036 402 L CA -0.743 54.158 54.840 0.101 0.000 0.807 402 L CB 1.391 43.455 42.059 0.008 0.000 1.226 402 L HN 1.059 nan 8.230 nan 0.000 0.433 403 c N 0.000 118.617 118.600 0.028 0.000 2.653 403 c HA 0.000 4.581 4.570 0.019 0.000 0.325 403 c CA 0.000 56.339 56.329 0.017 0.000 1.963 403 c CB 0.000 42.521 42.510 0.019 0.000 2.134 403 c HN 0.000 nan 8.230 nan 0.000 0.568