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_D 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 29.771 29.762 0.016 0.000 1.292 3 V N 1.123 121.086 119.914 0.082 0.000 2.908 3 V HA 0.159 4.277 4.120 -0.002 0.000 0.240 3 V C 1.684 177.840 176.094 0.104 0.000 1.117 3 V CA 1.507 63.855 62.300 0.081 0.000 1.133 3 V CB 0.988 32.849 31.823 0.064 0.000 0.857 3 V HN 0.856 nan 8.190 nan 0.000 0.478 4 S N 1.280 117.053 115.700 0.122 0.000 2.523 4 S HA 0.206 4.675 4.470 -0.002 0.000 0.275 4 S C -1.321 173.297 174.600 0.029 0.000 1.281 4 S CA -1.163 57.093 58.200 0.092 0.000 1.050 4 S CB 1.277 64.579 63.200 0.171 0.000 0.937 4 S HN 0.206 nan 8.310 nan 0.000 0.492 5 P HA 0.009 nan 4.420 nan 0.000 0.226 5 P C 0.710 177.589 177.300 -0.702 0.000 1.153 5 P CA 0.952 63.652 63.100 -0.667 0.000 0.777 5 P CB -0.094 31.068 31.700 -0.896 0.000 0.794 6 F N 0.158 120.026 119.950 -0.137 0.000 2.604 6 F HA -0.050 4.476 4.527 -0.002 0.000 0.298 6 F C 1.681 177.479 175.800 -0.004 0.000 1.131 6 F CA 0.586 58.553 58.000 -0.054 0.000 1.457 6 F CB -0.647 38.365 39.000 0.019 0.000 1.095 6 F HN -0.116 nan 8.300 nan 0.000 0.574 7 D N -0.936 119.574 120.400 0.182 0.000 2.312 7 D HA -0.121 4.518 4.640 -0.002 0.000 0.211 7 D C 1.616 178.112 176.300 0.326 0.000 0.964 7 D CA 1.186 55.340 54.000 0.257 0.000 0.877 7 D CB -0.045 40.949 40.800 0.322 0.000 0.924 7 D HN 0.567 nan 8.370 nan 0.000 0.515 8 W N -1.777 119.506 121.300 -0.029 0.000 2.312 8 W HA 0.200 4.859 4.660 -0.003 0.000 0.155 8 W C 1.505 177.962 176.519 -0.104 0.000 0.780 8 W CA -0.356 56.959 57.345 -0.050 0.000 1.051 8 W CB -0.137 29.283 29.460 -0.066 0.000 0.633 8 W HN -0.184 nan 8.180 nan 0.000 0.719 9 R N 0.427 120.089 120.500 -1.397 0.000 2.090 9 R HA 0.136 4.474 4.340 -0.002 0.000 0.219 9 R C -0.168 175.650 176.300 -0.803 0.000 1.100 9 R CA 0.955 56.158 56.100 -1.494 0.000 0.991 9 R CB -0.126 28.668 30.300 -2.510 0.000 0.893 9 R HN 0.067 nan 8.270 nan 0.000 0.443 10 Y N -0.226 119.818 120.300 -0.427 0.000 2.352 10 Y HA 0.494 5.043 4.550 -0.003 0.000 0.339 10 Y C 0.272 176.184 175.900 0.020 0.000 0.992 10 Y CA -0.523 57.459 58.100 -0.198 0.000 1.100 10 Y CB 2.374 40.666 38.460 -0.281 0.000 1.192 10 Y HN 0.342 nan 8.280 nan 0.000 0.458 11 G N 1.384 110.301 108.800 0.196 0.000 2.674 11 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.686 11 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.686 11 G C -0.725 174.239 174.900 0.105 0.000 1.195 11 G CA -0.698 44.501 45.100 0.165 0.000 0.776 11 G HN 0.873 nan 8.290 nan 0.000 0.654 12 S N 0.373 116.125 115.700 0.087 0.000 2.652 12 S HA 0.617 5.086 4.470 -0.002 0.000 0.270 12 S C 1.121 175.767 174.600 0.077 0.000 1.243 12 S CA 0.395 58.636 58.200 0.067 0.000 0.999 12 S CB 2.166 65.395 63.200 0.049 0.000 0.973 12 S HN 0.796 nan 8.310 nan 0.000 0.544 13 E N 0.815 121.053 120.200 0.063 0.000 2.110 13 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 13 E C 1.783 178.411 176.600 0.048 0.000 0.988 13 E CA 1.366 57.802 56.400 0.060 0.000 0.804 13 E CB -0.356 29.372 29.700 0.048 0.000 0.745 13 E HN 0.930 nan 8.360 nan 0.000 0.458 14 E N -0.056 120.168 120.200 0.040 0.000 2.097 14 E HA -0.198 4.151 4.350 -0.002 0.000 0.196 14 E C 1.989 178.611 176.600 0.036 0.000 1.000 14 E CA 1.253 57.670 56.400 0.028 0.000 0.804 14 E CB 0.030 29.745 29.700 0.026 0.000 0.740 14 E HN 0.223 nan 8.360 nan 0.000 0.454 15 I N 0.181 120.795 120.570 0.074 0.000 2.585 15 I HA -0.095 4.073 4.170 -0.002 0.000 0.254 15 I C 2.632 178.843 176.117 0.156 0.000 1.129 15 I CA 0.585 61.958 61.300 0.122 0.000 1.455 15 I CB -0.851 37.252 38.000 0.171 0.000 1.111 15 I HN 0.163 nan 8.210 nan 0.000 0.433 16 R N 2.018 122.604 120.500 0.144 0.000 2.105 16 R HA -0.177 4.162 4.340 -0.002 0.000 0.239 16 R C 2.414 178.773 176.300 0.099 0.000 1.135 16 R CA 1.440 57.638 56.100 0.163 0.000 0.967 16 R CB -0.209 30.177 30.300 0.143 0.000 0.861 16 R HN 0.315 nan 8.270 nan 0.000 0.442 17 R N 0.836 121.357 120.500 0.034 0.000 2.316 17 R HA -0.047 4.292 4.340 -0.002 0.000 0.202 17 R C 1.348 177.585 176.300 -0.105 0.000 1.029 17 R CA 0.880 56.969 56.100 -0.018 0.000 1.018 17 R CB -0.197 30.092 30.300 -0.018 0.000 0.888 17 R HN 0.330 nan 8.270 nan 0.000 0.471 18 L N -0.398 120.701 121.223 -0.206 0.000 2.492 18 L HA 0.158 4.496 4.340 -0.002 0.000 0.223 18 L C 0.751 177.155 176.870 -0.777 0.000 1.132 18 L CA 0.647 55.177 54.840 -0.517 0.000 0.850 18 L CB 0.066 41.675 42.059 -0.749 0.000 0.966 18 L HN 0.111 nan 8.230 nan 0.000 0.454 19 F N -1.146 118.811 119.950 0.012 0.000 2.772 19 F HA 0.110 4.636 4.527 -0.003 0.000 0.316 19 F C 1.481 177.280 175.800 -0.002 0.000 1.114 19 F CA -0.657 57.351 58.000 0.013 0.000 1.191 19 F CB 0.309 39.341 39.000 0.055 0.000 1.065 19 F HN -0.092 nan 8.300 nan 0.000 0.534 20 T N -2.920 111.680 114.554 0.077 0.000 2.726 20 T HA 0.170 4.519 4.350 -0.002 0.000 0.294 20 T C 1.262 175.961 174.700 -0.001 0.000 1.013 20 T CA 0.263 62.395 62.100 0.053 0.000 0.996 20 T CB 0.614 69.497 68.868 0.024 0.000 1.016 20 T HN 0.270 nan 8.240 nan 0.000 0.529 21 N N 0.231 118.925 118.700 -0.009 0.000 2.188 21 N HA -0.020 4.718 4.740 -0.002 0.000 0.184 21 N C 2.362 177.814 175.510 -0.097 0.000 1.018 21 N CA 1.934 54.952 53.050 -0.053 0.000 0.858 21 N CB -1.650 36.822 38.487 -0.024 0.000 0.989 21 N HN 0.968 nan 8.380 nan 0.000 0.426 22 E N 0.342 120.501 120.200 -0.068 0.000 2.058 22 E HA 0.083 4.431 4.350 -0.002 0.000 0.194 22 E C 2.523 179.051 176.600 -0.120 0.000 0.997 22 E CA 1.932 58.284 56.400 -0.080 0.000 0.801 22 E CB -1.201 28.469 29.700 -0.050 0.000 0.746 22 E HN 1.010 nan 8.360 nan 0.000 0.450 23 A N 0.282 123.027 122.820 -0.125 0.000 1.902 23 A HA 0.045 4.364 4.320 -0.002 0.000 0.217 23 A C 2.516 179.952 177.584 -0.247 0.000 1.181 23 A CA 1.485 53.423 52.037 -0.166 0.000 0.623 23 A CB -0.338 18.558 19.000 -0.173 0.000 0.818 23 A HN 0.523 nan 8.150 nan 0.000 0.443 24 I N -0.904 119.489 120.570 -0.296 0.000 2.202 24 I HA -0.232 3.936 4.170 -0.002 0.000 0.242 24 I C 2.178 177.831 176.117 -0.774 0.000 1.091 24 I CA 1.189 62.183 61.300 -0.510 0.000 1.368 24 I CB -0.287 37.434 38.000 -0.465 0.000 1.058 24 I HN 0.223 nan 8.210 nan 0.000 0.410 25 I N 1.050 121.288 120.570 -0.554 0.000 2.394 25 I HA -0.262 3.907 4.170 -0.002 0.000 0.251 25 I C 2.135 178.117 176.117 -0.224 0.000 1.136 25 I CA 1.316 62.362 61.300 -0.425 0.000 1.425 25 I CB -0.620 37.280 38.000 -0.167 0.000 1.079 25 I HN 0.234 nan 8.210 nan 0.000 0.425 26 N N 0.635 119.223 118.700 -0.186 0.000 2.166 26 N HA -0.106 4.632 4.740 -0.002 0.000 0.186 26 N C 1.949 177.406 175.510 -0.087 0.000 1.019 26 N CA 1.512 54.500 53.050 -0.103 0.000 0.856 26 N CB -0.415 38.017 38.487 -0.091 0.000 0.993 26 N HN 0.390 nan 8.380 nan 0.000 0.426 27 A N 0.452 123.181 122.820 -0.152 0.000 1.930 27 A HA -0.110 4.208 4.320 -0.002 0.000 0.217 27 A C 1.973 179.588 177.584 0.051 0.000 1.175 27 A CA 0.883 52.873 52.037 -0.078 0.000 0.627 27 A CB -0.938 17.987 19.000 -0.125 0.000 0.815 27 A HN 0.407 nan 8.150 nan 0.000 0.443 28 Y N -0.234 120.029 120.300 -0.061 0.000 2.181 28 Y HA -0.193 4.356 4.550 -0.002 0.000 0.288 28 Y C 2.320 178.218 175.900 -0.004 0.000 1.146 28 Y CA 0.772 58.851 58.100 -0.035 0.000 1.164 28 Y CB -0.318 38.116 38.460 -0.043 0.000 0.982 28 Y HN 0.183 nan 8.280 nan 0.000 0.515 29 L N 0.130 121.446 121.223 0.154 0.000 2.083 29 L HA -0.234 4.104 4.340 -0.002 0.000 0.209 29 L C 2.262 179.174 176.870 0.071 0.000 1.083 29 L CA 1.322 56.217 54.840 0.093 0.000 0.752 29 L CB -0.479 41.609 42.059 0.048 0.000 0.899 29 L HN 0.316 nan 8.230 nan 0.000 0.433 30 E N -0.472 119.760 120.200 0.053 0.000 2.085 30 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 30 E C 2.206 178.839 176.600 0.055 0.000 0.994 30 E CA 1.545 57.969 56.400 0.040 0.000 0.801 30 E CB -0.040 29.673 29.700 0.022 0.000 0.743 30 E HN 0.311 nan 8.360 nan 0.000 0.453 31 V N 1.503 121.466 119.914 0.082 0.000 2.323 31 V HA -0.194 3.925 4.120 -0.002 0.000 0.244 31 V C 2.171 178.318 176.094 0.087 0.000 1.041 31 V CA 1.514 63.864 62.300 0.083 0.000 1.025 31 V CB -0.411 31.474 31.823 0.103 0.000 0.656 31 V HN 0.177 nan 8.190 nan 0.000 0.451 32 E N 0.427 120.693 120.200 0.109 0.000 2.110 32 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 32 E C 2.407 179.064 176.600 0.095 0.000 0.988 32 E CA 1.173 57.647 56.400 0.124 0.000 0.804 32 E CB -0.262 29.517 29.700 0.132 0.000 0.745 32 E HN 0.566 nan 8.360 nan 0.000 0.458 33 R N 0.404 120.947 120.500 0.071 0.000 2.075 33 R HA -0.040 4.298 4.340 -0.002 0.000 0.232 33 R C 2.372 178.694 176.300 0.037 0.000 1.126 33 R CA 1.148 57.278 56.100 0.051 0.000 0.963 33 R CB -0.298 30.024 30.300 0.037 0.000 0.858 33 R HN 0.093 nan 8.270 nan 0.000 0.435 34 A N 1.388 124.226 122.820 0.031 0.000 1.930 34 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 34 A C 2.132 179.716 177.584 -0.001 0.000 1.175 34 A CA 0.871 52.913 52.037 0.009 0.000 0.627 34 A CB -0.511 18.492 19.000 0.005 0.000 0.815 34 A HN 0.255 nan 8.150 nan 0.000 0.443 35 L N -0.192 121.044 121.223 0.022 0.000 1.989 35 L HA -0.173 4.166 4.340 -0.002 0.000 0.211 35 L C 2.519 179.413 176.870 0.040 0.000 1.071 35 L CA 1.836 56.689 54.840 0.022 0.000 0.749 35 L CB -0.372 41.743 42.059 0.094 0.000 0.890 35 L HN 0.274 nan 8.230 nan 0.000 0.431 36 V N -0.490 119.467 119.914 0.073 0.000 2.332 36 V HA -0.370 3.749 4.120 -0.002 0.000 0.248 36 V C 2.664 178.763 176.094 0.009 0.000 1.055 36 V CA 2.000 64.343 62.300 0.072 0.000 1.038 36 V CB -0.613 31.264 31.823 0.091 0.000 0.651 36 V HN 0.619 nan 8.190 nan 0.000 0.450 37 C N 0.122 119.422 119.300 -0.000 0.000 2.432 37 C HA -0.118 4.340 4.460 -0.002 0.000 0.277 37 C C 3.100 178.062 174.990 -0.046 0.000 1.249 37 C CA 0.781 59.785 59.018 -0.023 0.000 1.725 37 C CB -1.452 26.279 27.740 -0.015 0.000 2.028 37 C HN 0.637 nan 8.230 nan 0.000 0.477 38 A N 0.155 122.941 122.820 -0.056 0.000 1.908 38 A HA -0.133 4.185 4.320 -0.002 0.000 0.218 38 A C 2.001 179.526 177.584 -0.098 0.000 1.181 38 A CA 1.587 53.572 52.037 -0.086 0.000 0.627 38 A CB -0.611 18.317 19.000 -0.121 0.000 0.818 38 A HN 0.452 nan 8.150 nan 0.000 0.445 39 L N -0.167 121.003 121.223 -0.088 0.000 2.046 39 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 39 L C 2.378 179.156 176.870 -0.152 0.000 1.077 39 L CA 2.288 57.067 54.840 -0.103 0.000 0.747 39 L CB -1.090 40.942 42.059 -0.045 0.000 0.896 39 L HN 0.677 nan 8.230 nan 0.000 0.432 40 E N -0.277 119.841 120.200 -0.136 0.000 2.031 40 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 40 E C 1.935 178.467 176.600 -0.112 0.000 0.994 40 E CA 1.358 57.670 56.400 -0.145 0.000 0.800 40 E CB 0.008 29.643 29.700 -0.107 0.000 0.752 40 E HN 0.528 nan 8.360 nan 0.000 0.447 41 E N 0.292 120.440 120.200 -0.087 0.000 2.114 41 E HA -0.211 4.138 4.350 -0.002 0.000 0.199 41 E C 1.985 178.539 176.600 -0.077 0.000 1.008 41 E CA 1.295 57.651 56.400 -0.073 0.000 0.810 41 E CB -0.151 29.511 29.700 -0.064 0.000 0.739 41 E HN 0.348 nan 8.360 nan 0.000 0.456 42 L N -0.349 120.821 121.223 -0.088 0.000 2.627 42 L HA 0.125 4.463 4.340 -0.002 0.000 0.233 42 L C 1.322 178.142 176.870 -0.083 0.000 1.144 42 L CA 0.300 55.093 54.840 -0.079 0.000 0.892 42 L CB -0.081 41.930 42.059 -0.080 0.000 1.039 42 L HN 0.323 nan 8.230 nan 0.000 0.442 43 G N -0.612 108.123 108.800 -0.108 0.000 2.148 43 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.254 43 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.254 43 G C 0.677 175.478 174.900 -0.166 0.000 0.981 43 G CA 0.434 45.462 45.100 -0.120 0.000 0.670 43 G HN 0.182 nan 8.290 nan 0.000 0.528 44 V N -0.010 119.776 119.914 -0.214 0.000 2.685 44 V HA 0.492 4.610 4.120 -0.002 0.000 0.244 44 V C 1.993 177.686 176.094 -0.668 0.000 1.054 44 V CA 1.815 63.937 62.300 -0.298 0.000 1.076 44 V CB -0.183 31.522 31.823 -0.197 0.000 0.725 44 V HN 1.065 nan 8.190 nan 0.000 0.467 45 A N 0.065 122.456 122.820 -0.715 0.000 2.279 45 A HA 0.440 4.759 4.320 -0.002 0.000 0.303 45 A C 0.112 177.281 177.584 -0.691 0.000 1.108 45 A CA -0.334 50.973 52.037 -1.216 0.000 0.830 45 A CB 0.354 18.956 19.000 -0.664 0.000 1.106 45 A HN 0.412 nan 8.150 nan 0.000 0.493 46 E N 0.259 120.110 120.200 -0.582 0.000 2.344 46 E HA 0.416 4.765 4.350 -0.002 0.000 0.270 46 E C 0.864 177.394 176.600 -0.116 0.000 1.021 46 E CA -0.218 56.066 56.400 -0.194 0.000 0.887 46 E CB 0.386 30.090 29.700 0.006 0.000 0.997 46 E HN 0.790 nan 8.360 nan 0.000 0.429 47 R N 2.578 123.026 120.500 -0.086 0.000 2.566 47 R HA 0.172 4.510 4.340 -0.002 0.000 0.273 47 R C 1.228 177.509 176.300 -0.031 0.000 0.981 47 R CA 0.786 56.850 56.100 -0.058 0.000 1.091 47 R CB -0.853 29.420 30.300 -0.044 0.000 0.924 47 R HN 1.033 nan 8.270 nan 0.000 0.411 48 G N -0.411 108.373 108.800 -0.026 0.000 2.258 48 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.233 48 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.233 48 G C 1.689 176.589 174.900 0.002 0.000 1.006 48 G CA 0.683 45.778 45.100 -0.008 0.000 0.620 48 G HN 1.023 nan 8.290 nan 0.000 0.511 49 C N 0.144 119.443 119.300 -0.000 0.000 2.398 49 C HA -0.077 4.382 4.460 -0.002 0.000 0.276 49 C C 3.101 178.104 174.990 0.022 0.000 1.222 49 C CA 1.993 61.027 59.018 0.026 0.000 1.746 49 C CB -1.442 26.311 27.740 0.021 0.000 2.039 49 C HN 0.907 nan 8.230 nan 0.000 0.470 50 C N 1.341 120.641 119.300 -0.000 0.000 2.388 50 C HA -0.157 4.301 4.460 -0.002 0.000 0.277 50 C C 3.070 178.064 174.990 0.007 0.000 1.210 50 C CA 2.714 61.733 59.018 0.002 0.000 1.743 50 C CB -1.481 26.250 27.740 -0.014 0.000 2.047 50 C HN 0.693 nan 8.230 nan 0.000 0.458 51 E N 0.517 120.719 120.200 0.002 0.000 2.085 51 E HA -0.161 4.187 4.350 -0.002 0.000 0.194 51 E C 2.217 178.824 176.600 0.011 0.000 0.994 51 E CA 2.844 59.246 56.400 0.004 0.000 0.801 51 E CB -1.102 28.599 29.700 0.001 0.000 0.743 51 E HN 0.914 nan 8.360 nan 0.000 0.453 52 K N 0.653 121.063 120.400 0.016 0.000 2.032 52 K HA -0.013 4.305 4.320 -0.002 0.000 0.209 52 K C 2.742 179.358 176.600 0.026 0.000 1.048 52 K CA 2.291 58.591 56.287 0.022 0.000 0.927 52 K CB -1.596 30.921 32.500 0.029 0.000 0.712 52 K HN 1.008 nan 8.250 nan 0.000 0.441 53 V N -0.738 119.195 119.914 0.032 0.000 2.548 53 V HA -0.179 3.939 4.120 -0.002 0.000 0.249 53 V C 1.852 177.962 176.094 0.027 0.000 1.055 53 V CA 1.752 64.074 62.300 0.037 0.000 1.065 53 V CB -0.648 31.206 31.823 0.051 0.000 0.681 53 V HN 0.500 nan 8.190 nan 0.000 0.462 54 N N 1.792 120.504 118.700 0.020 0.000 2.166 54 N HA -0.137 4.601 4.740 -0.002 0.000 0.186 54 N C 2.050 177.566 175.510 0.011 0.000 1.019 54 N CA 2.583 55.641 53.050 0.014 0.000 0.856 54 N CB -0.497 37.994 38.487 0.008 0.000 0.993 54 N HN 0.736 nan 8.380 nan 0.000 0.426 55 K N 1.297 121.703 120.400 0.010 0.000 2.097 55 K HA 0.220 4.539 4.320 -0.002 0.000 0.205 55 K C 1.143 177.747 176.600 0.008 0.000 1.050 55 K CA 1.077 57.369 56.287 0.008 0.000 0.938 55 K CB -0.958 31.547 32.500 0.007 0.000 0.718 55 K HN 0.409 nan 8.250 nan 0.000 0.442 56 A N 0.151 122.978 122.820 0.012 0.000 2.498 56 A HA 0.537 4.856 4.320 -0.002 0.000 0.239 56 A C 0.606 178.196 177.584 0.011 0.000 1.068 56 A CA 0.499 52.543 52.037 0.013 0.000 0.766 56 A CB -0.375 18.637 19.000 0.019 0.000 1.003 56 A HN 1.136 nan 8.150 nan 0.000 0.497 57 S N 0.597 116.302 115.700 0.008 0.000 2.521 57 S HA 0.689 5.157 4.470 -0.002 0.000 0.295 57 S C -0.530 174.073 174.600 0.006 0.000 1.098 57 S CA -0.612 57.591 58.200 0.005 0.000 0.999 57 S CB 1.260 64.460 63.200 0.001 0.000 1.034 57 S HN 1.375 nan 8.310 nan 0.000 0.483 58 V N 1.781 121.698 119.914 0.005 0.000 2.709 58 V HA 0.827 4.945 4.120 -0.002 0.000 0.308 58 V C 0.224 176.316 176.094 -0.002 0.000 1.062 58 V CA -0.886 61.417 62.300 0.006 0.000 0.901 58 V CB 1.369 33.201 31.823 0.015 0.000 1.003 58 V HN 0.984 nan 8.190 nan 0.000 0.425 59 S N 2.889 118.587 115.700 -0.003 0.000 2.462 59 S HA 0.663 5.131 4.470 -0.002 0.000 0.294 59 S C 1.214 175.809 174.600 -0.009 0.000 1.144 59 S CA 0.100 58.294 58.200 -0.010 0.000 1.088 59 S CB 1.774 64.969 63.200 -0.008 0.000 1.009 59 S HN 1.423 nan 8.310 nan 0.000 0.484 60 A N 3.606 126.412 122.820 -0.023 0.000 1.927 60 A HA -0.085 4.233 4.320 -0.002 0.000 0.220 60 A C 2.017 179.594 177.584 -0.012 0.000 1.185 60 A CA 2.678 54.700 52.037 -0.025 0.000 0.639 60 A CB -2.126 16.852 19.000 -0.037 0.000 0.820 60 A HN 1.169 nan 8.150 nan 0.000 0.451 61 D N -0.166 120.228 120.400 -0.010 0.000 2.103 61 D HA -0.240 4.398 4.640 -0.002 0.000 0.190 61 D C 1.828 178.128 176.300 -0.001 0.000 0.997 61 D CA 1.804 55.801 54.000 -0.005 0.000 0.833 61 D CB -0.729 40.068 40.800 -0.005 0.000 0.961 61 D HN 0.789 nan 8.370 nan 0.000 0.447 62 E N -0.094 120.106 120.200 -0.000 0.000 2.013 62 E HA -0.021 4.328 4.350 -0.002 0.000 0.202 62 E C 1.870 178.474 176.600 0.007 0.000 1.018 62 E CA 0.986 57.388 56.400 0.003 0.000 0.834 62 E CB -0.600 29.102 29.700 0.003 0.000 0.770 62 E HN 0.453 nan 8.360 nan 0.000 0.459 73 D N 0.973 121.433 120.400 0.100 0.000 2.177 73 D HA -0.188 4.451 4.640 -0.002 0.000 0.189 73 D C 2.154 178.474 176.300 0.032 0.000 1.002 73 D CA 1.162 55.210 54.000 0.079 0.000 0.845 73 D CB 0.499 41.374 40.800 0.126 0.000 0.960 73 D HN 0.348 nan 8.370 nan 0.000 0.447 74 I N 0.432 120.976 120.570 -0.044 0.000 2.226 74 I HA -0.183 3.985 4.170 -0.002 0.000 0.245 74 I C 2.515 178.518 176.117 -0.190 0.000 1.100 74 I CA 0.576 61.773 61.300 -0.173 0.000 1.374 74 I CB -0.894 36.953 38.000 -0.255 0.000 1.057 74 I HN 0.055 nan 8.210 nan 0.000 0.413 75 L N 0.987 122.121 121.223 -0.149 0.000 2.046 75 L HA -0.170 4.168 4.340 -0.002 0.000 0.208 75 L C 2.620 179.436 176.870 -0.090 0.000 1.077 75 L CA 1.870 56.617 54.840 -0.156 0.000 0.747 75 L CB -0.952 41.028 42.059 -0.132 0.000 0.896 75 L HN 0.113 nan 8.230 nan 0.000 0.432 76 S N -0.085 115.597 115.700 -0.032 0.000 2.359 76 S HA -0.197 4.272 4.470 -0.002 0.000 0.224 76 S C 1.985 176.576 174.600 -0.016 0.000 1.035 76 S CA 1.500 59.693 58.200 -0.011 0.000 1.018 76 S CB -0.726 62.483 63.200 0.015 0.000 0.876 76 S HN 0.535 nan 8.310 nan 0.000 0.448 77 L N 1.812 123.028 121.223 -0.012 0.000 2.013 77 L HA -0.141 4.198 4.340 -0.002 0.000 0.212 77 L C 2.259 179.114 176.870 -0.026 0.000 1.073 77 L CA 1.665 56.508 54.840 0.004 0.000 0.753 77 L CB -0.553 41.533 42.059 0.044 0.000 0.890 77 L HN 0.214 nan 8.230 nan 0.000 0.432 78 V N 0.106 119.967 119.914 -0.089 0.000 2.343 78 V HA -0.327 3.792 4.120 -0.002 0.000 0.247 78 V C 2.611 178.677 176.094 -0.047 0.000 1.051 78 V CA 1.420 63.662 62.300 -0.097 0.000 1.036 78 V CB -0.347 31.331 31.823 -0.241 0.000 0.654 78 V HN 0.385 nan 8.190 nan 0.000 0.451 79 L N -0.825 120.368 121.223 -0.050 0.000 1.970 79 L HA -0.226 4.113 4.340 -0.002 0.000 0.212 79 L C 2.473 179.337 176.870 -0.011 0.000 1.071 79 L CA 2.083 56.906 54.840 -0.027 0.000 0.751 79 L CB -0.707 41.337 42.059 -0.025 0.000 0.889 79 L HN 0.323 nan 8.230 nan 0.000 0.432 80 L N -0.716 120.503 121.223 -0.007 0.000 1.990 80 L HA -0.303 4.035 4.340 -0.002 0.000 0.213 80 L C 2.602 179.477 176.870 0.008 0.000 1.072 80 L CA 1.098 55.940 54.840 0.002 0.000 0.755 80 L CB -0.613 41.449 42.059 0.006 0.000 0.889 80 L HN 0.246 nan 8.230 nan 0.000 0.432 81 L N 0.056 121.287 121.223 0.013 0.000 2.042 81 L HA -0.255 4.084 4.340 -0.002 0.000 0.210 81 L C 2.519 179.405 176.870 0.026 0.000 1.076 81 L CA 1.964 56.818 54.840 0.024 0.000 0.749 81 L CB -0.611 41.469 42.059 0.035 0.000 0.893 81 L HN 0.352 nan 8.230 nan 0.000 0.432 82 E N -1.267 118.946 120.200 0.022 0.000 2.106 82 E HA -0.262 4.087 4.350 -0.002 0.000 0.192 82 E C 2.065 178.675 176.600 0.017 0.000 0.984 82 E CA 1.186 57.600 56.400 0.023 0.000 0.806 82 E CB -0.133 29.575 29.700 0.014 0.000 0.750 82 E HN 0.683 nan 8.360 nan 0.000 0.458 83 Q N 0.199 120.005 119.800 0.010 0.000 2.084 83 Q HA -0.167 4.172 4.340 -0.002 0.000 0.202 83 Q C 2.081 178.088 176.000 0.011 0.000 0.978 83 Q CA 1.749 57.556 55.803 0.008 0.000 0.844 83 Q CB 0.013 28.753 28.738 0.005 0.000 0.898 83 Q HN 0.209 nan 8.270 nan 0.000 0.426 84 K N -0.041 120.366 120.400 0.013 0.000 2.305 84 K HA -0.013 4.305 4.320 -0.002 0.000 0.199 84 K C 2.174 178.784 176.600 0.016 0.000 1.047 84 K CA 1.234 57.528 56.287 0.013 0.000 0.976 84 K CB 0.217 32.724 32.500 0.012 0.000 0.765 84 K HN 0.134 nan 8.250 nan 0.000 0.474 85 S N -0.595 115.119 115.700 0.022 0.000 2.483 85 S HA 0.121 4.589 4.470 -0.002 0.000 0.221 85 S C 1.614 176.231 174.600 0.028 0.000 1.030 85 S CA 0.357 58.573 58.200 0.027 0.000 0.925 85 S CB 0.289 63.511 63.200 0.036 0.000 0.795 85 S HN 0.353 nan 8.310 nan 0.000 0.511 86 G N 0.861 109.677 108.800 0.027 0.000 2.155 86 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.257 86 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.257 86 G C 0.228 175.153 174.900 0.042 0.000 0.983 86 G CA 0.186 45.302 45.100 0.027 0.000 0.676 86 G HN 1.028 nan 8.290 nan 0.000 0.528 87 C N 0.762 120.095 119.300 0.055 0.000 2.347 87 C HA 0.736 5.195 4.460 -0.002 0.000 0.353 87 C C 1.828 176.865 174.990 0.079 0.000 1.273 87 C CA -0.071 59.002 59.018 0.093 0.000 1.861 87 C CB 0.355 28.158 27.740 0.105 0.000 2.420 87 C HN 0.661 nan 8.230 nan 0.000 0.542 88 R N 2.784 123.323 120.500 0.065 0.000 2.393 88 R HA 0.161 4.500 4.340 -0.002 0.000 0.244 88 R C -0.218 175.928 176.300 -0.256 0.000 0.920 88 R CA 0.419 56.466 56.100 -0.088 0.000 1.076 88 R CB -0.247 29.963 30.300 -0.150 0.000 1.119 88 R HN 0.802 nan 8.270 nan 0.000 0.524 89 Y N 0.370 120.707 120.300 0.062 0.000 2.457 89 Y HA 0.239 4.788 4.550 -0.003 0.000 0.263 89 Y C 0.493 176.492 175.900 0.165 0.000 1.164 89 Y CA -0.530 57.626 58.100 0.093 0.000 1.274 89 Y CB 0.901 39.351 38.460 -0.016 0.000 1.097 89 Y HN -0.168 nan 8.280 nan 0.000 0.523 90 V N 1.843 121.880 119.914 0.206 0.000 2.617 90 V HA -0.195 3.924 4.120 -0.002 0.000 0.304 90 V C 1.238 177.505 176.094 0.288 0.000 1.040 90 V CA 0.970 63.393 62.300 0.206 0.000 1.149 90 V CB -0.168 31.733 31.823 0.130 0.000 0.914 90 V HN 0.655 nan 8.190 nan 0.000 0.487 91 H N 2.680 121.843 119.070 0.156 0.000 3.047 91 H HA -0.248 4.307 4.556 -0.003 0.000 0.263 91 H C 0.163 175.599 175.328 0.180 0.000 1.168 91 H CA 0.633 56.765 56.048 0.139 0.000 1.152 91 H CB -0.706 29.086 29.762 0.050 0.000 1.278 91 H HN 0.761 nan 8.280 nan 0.000 0.339 92 Y N 1.170 121.575 120.300 0.174 0.000 2.650 92 Y HA 0.210 4.759 4.550 -0.002 0.000 0.331 92 Y C 1.587 177.589 175.900 0.171 0.000 1.165 92 Y CA 2.016 60.216 58.100 0.166 0.000 1.473 92 Y CB 0.093 38.742 38.460 0.316 0.000 1.224 92 Y HN 0.409 nan 8.280 nan 0.000 0.533 93 G N 3.232 111.639 108.800 -0.654 0.000 2.212 93 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.266 93 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.266 93 G C 0.322 174.645 174.900 -0.963 0.000 0.978 93 G CA 0.165 44.660 45.100 -1.009 0.000 0.632 93 G HN 1.196 nan 8.290 nan 0.000 0.537 94 A N -0.724 121.786 122.820 -0.518 0.000 2.272 94 A HA 0.827 5.146 4.320 -0.002 0.000 0.275 94 A C 0.506 177.785 177.584 -0.508 0.000 1.096 94 A CA 1.077 52.828 52.037 -0.477 0.000 0.822 94 A CB 1.010 19.700 19.000 -0.516 0.000 1.088 94 A HN 1.156 nan 8.150 nan 0.000 0.495 95 T N -1.017 113.380 114.554 -0.262 0.000 2.932 95 T HA 0.410 4.758 4.350 -0.002 0.000 0.289 95 T C 1.384 176.115 174.700 0.051 0.000 1.039 95 T CA 0.153 62.204 62.100 -0.081 0.000 1.024 95 T CB 1.260 70.087 68.868 -0.067 0.000 1.090 95 T HN 0.574 nan 8.240 nan 0.000 0.496 96 S N 2.460 118.223 115.700 0.104 0.000 2.372 96 S HA -0.164 4.305 4.470 -0.002 0.000 0.227 96 S C 1.757 176.366 174.600 0.015 0.000 1.044 96 S CA 2.020 60.257 58.200 0.061 0.000 1.050 96 S CB -0.506 62.686 63.200 -0.012 0.000 0.901 96 S HN 0.777 nan 8.310 nan 0.000 0.447 97 N N 1.024 119.745 118.700 0.035 0.000 2.520 97 N HA -0.020 4.719 4.740 -0.002 0.000 0.185 97 N C 0.991 176.557 175.510 0.093 0.000 1.068 97 N CA 0.573 53.661 53.050 0.064 0.000 0.911 97 N CB -0.104 38.438 38.487 0.090 0.000 0.961 97 N HN 0.319 nan 8.380 nan 0.000 0.446 98 D N 0.229 120.679 120.400 0.084 0.000 2.117 98 D HA -0.088 4.550 4.640 -0.002 0.000 0.198 98 D C 1.740 178.098 176.300 0.096 0.000 0.982 98 D CA 0.805 54.873 54.000 0.114 0.000 0.828 98 D CB 0.071 40.950 40.800 0.130 0.000 0.967 98 D HN 0.229 nan 8.370 nan 0.000 0.464 99 I N 0.898 121.496 120.570 0.046 0.000 2.235 99 I HA -0.121 4.048 4.170 -0.002 0.000 0.241 99 I C 2.644 178.727 176.117 -0.057 0.000 1.085 99 I CA 0.592 61.883 61.300 -0.014 0.000 1.378 99 I CB -1.064 36.867 38.000 -0.115 0.000 1.076 99 I HN -0.013 nan 8.210 nan 0.000 0.415 100 I N 1.132 121.616 120.570 -0.143 0.000 2.127 100 I HA -0.306 3.862 4.170 -0.002 0.000 0.241 100 I C 2.130 178.280 176.117 0.055 0.000 1.075 100 I CA 1.596 62.826 61.300 -0.117 0.000 1.334 100 I CB -0.448 37.494 38.000 -0.097 0.000 1.040 100 I HN 0.186 nan 8.210 nan 0.000 0.405 101 D N 0.111 120.643 120.400 0.221 0.000 2.183 101 D HA -0.102 4.536 4.640 -0.002 0.000 0.203 101 D C 2.232 178.764 176.300 0.388 0.000 0.969 101 D CA 1.248 55.517 54.000 0.447 0.000 0.842 101 D CB -0.256 40.801 40.800 0.428 0.000 0.957 101 D HN 0.253 nan 8.370 nan 0.000 0.484 102 T N 0.473 115.175 114.554 0.246 0.000 2.821 102 T HA -0.051 4.298 4.350 -0.002 0.000 0.267 102 T C 1.999 176.811 174.700 0.186 0.000 1.046 102 T CA 1.216 63.436 62.100 0.199 0.000 1.139 102 T CB -0.142 68.812 68.868 0.144 0.000 0.871 102 T HN 0.163 nan 8.240 nan 0.000 0.454 103 A N 0.325 123.241 122.820 0.161 0.000 1.933 103 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 103 A C 2.070 179.739 177.584 0.142 0.000 1.175 103 A CA 1.093 53.200 52.037 0.116 0.000 0.628 103 A CB -1.078 18.015 19.000 0.155 0.000 0.814 103 A HN 0.698 nan 8.150 nan 0.000 0.444 104 W N -0.356 121.075 121.300 0.218 0.000 2.358 104 W HA -0.102 4.557 4.660 -0.003 0.000 0.303 104 W C 2.769 179.413 176.519 0.208 0.000 1.208 104 W CA 1.016 58.506 57.345 0.241 0.000 1.274 104 W CB -0.026 29.637 29.460 0.339 0.000 1.138 104 W HN 0.405 nan 8.180 nan 0.000 0.515 105 A N 0.082 123.148 122.820 0.411 0.000 1.902 105 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 105 A C 1.906 179.589 177.584 0.166 0.000 1.181 105 A CA 1.329 53.507 52.037 0.234 0.000 0.623 105 A CB -0.997 18.093 19.000 0.150 0.000 0.818 105 A HN 0.278 nan 8.150 nan 0.000 0.443 106 L N -0.653 120.655 121.223 0.141 0.000 1.994 106 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 106 L C 2.647 179.555 176.870 0.064 0.000 1.071 106 L CA 1.457 56.342 54.840 0.075 0.000 0.745 106 L CB -0.604 41.482 42.059 0.045 0.000 0.892 106 L HN 0.397 nan 8.230 nan 0.000 0.431 107 L N -0.611 120.663 121.223 0.085 0.000 2.056 107 L HA -0.227 4.111 4.340 -0.002 0.000 0.207 107 L C 2.487 179.446 176.870 0.148 0.000 1.078 107 L CA 1.281 56.123 54.840 0.004 0.000 0.749 107 L CB -0.433 41.579 42.059 -0.077 0.000 0.901 107 L HN 0.227 nan 8.230 nan 0.000 0.433 108 I N -0.388 120.381 120.570 0.331 0.000 2.226 108 I HA -0.269 3.899 4.170 -0.002 0.000 0.245 108 I C 2.771 178.988 176.117 0.166 0.000 1.100 108 I CA 1.260 62.745 61.300 0.309 0.000 1.374 108 I CB -0.261 37.900 38.000 0.269 0.000 1.057 108 I HN 0.187 nan 8.210 nan 0.000 0.413 109 R N 0.351 120.917 120.500 0.111 0.000 2.092 109 R HA -0.109 4.230 4.340 -0.002 0.000 0.231 109 R C 2.446 178.772 176.300 0.043 0.000 1.119 109 R CA 1.137 57.271 56.100 0.056 0.000 0.970 109 R CB -0.247 30.069 30.300 0.028 0.000 0.864 109 R HN 0.321 nan 8.270 nan 0.000 0.440 110 R N 0.238 120.757 120.500 0.032 0.000 2.081 110 R HA -0.084 4.255 4.340 -0.002 0.000 0.235 110 R C 2.354 178.670 176.300 0.026 0.000 1.131 110 R CA 1.483 57.586 56.100 0.006 0.000 0.960 110 R CB -0.365 29.913 30.300 -0.038 0.000 0.856 110 R HN 0.205 nan 8.270 nan 0.000 0.436 111 A N 1.152 124.012 122.820 0.067 0.000 1.902 111 A HA -0.125 4.193 4.320 -0.002 0.000 0.217 111 A C 2.159 179.801 177.584 0.097 0.000 1.181 111 A CA 1.180 53.290 52.037 0.121 0.000 0.623 111 A CB -0.563 18.611 19.000 0.290 0.000 0.818 111 A HN 0.187 nan 8.150 nan 0.000 0.443 112 L N -0.804 120.472 121.223 0.088 0.000 2.131 112 L HA -0.184 4.154 4.340 -0.002 0.000 0.210 112 L C 3.047 179.941 176.870 0.041 0.000 1.092 112 L CA 0.857 55.734 54.840 0.062 0.000 0.759 112 L CB -0.601 41.489 42.059 0.051 0.000 0.903 112 L HN 0.453 nan 8.230 nan 0.000 0.435 113 A N 0.304 123.144 122.820 0.032 0.000 1.902 113 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 113 A C 2.553 180.151 177.584 0.023 0.000 1.181 113 A CA 1.794 53.843 52.037 0.021 0.000 0.623 113 A CB -0.633 18.375 19.000 0.013 0.000 0.818 113 A HN 0.390 nan 8.150 nan 0.000 0.443 114 A N -0.820 122.017 122.820 0.028 0.000 1.930 114 A HA 0.066 4.384 4.320 -0.002 0.000 0.217 114 A C 2.216 179.818 177.584 0.029 0.000 1.175 114 A CA 1.600 53.653 52.037 0.028 0.000 0.627 114 A CB -0.802 18.217 19.000 0.032 0.000 0.815 114 A HN 0.353 nan 8.150 nan 0.000 0.443 115 V N 0.252 120.189 119.914 0.039 0.000 2.358 115 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 115 V C 2.389 178.501 176.094 0.029 0.000 1.047 115 V CA 2.310 64.630 62.300 0.034 0.000 1.035 115 V CB -0.579 31.273 31.823 0.048 0.000 0.658 115 V HN 0.557 nan 8.190 nan 0.000 0.452 116 K N -0.245 120.173 120.400 0.030 0.000 2.211 116 K HA -0.204 4.114 4.320 -0.002 0.000 0.203 116 K C 2.134 178.751 176.600 0.028 0.000 1.050 116 K CA 1.456 57.760 56.287 0.028 0.000 0.945 116 K CB -0.074 32.440 32.500 0.022 0.000 0.732 116 K HN 0.586 nan 8.250 nan 0.000 0.451 117 E N 1.634 121.848 120.200 0.024 0.000 2.112 117 E HA -0.142 4.206 4.350 -0.002 0.000 0.190 117 E C 1.497 178.109 176.600 0.020 0.000 0.979 117 E CA 0.935 57.349 56.400 0.023 0.000 0.814 117 E CB 0.265 29.977 29.700 0.019 0.000 0.762 117 E HN 0.163 nan 8.360 nan 0.000 0.460 118 K N 0.373 120.779 120.400 0.011 0.000 2.057 118 K HA -0.065 4.253 4.320 -0.002 0.000 0.206 118 K C 2.246 178.847 176.600 0.001 0.000 1.050 118 K CA 0.947 57.230 56.287 -0.006 0.000 0.935 118 K CB -0.133 32.349 32.500 -0.030 0.000 0.715 118 K HN 0.114 nan 8.250 nan 0.000 0.439 119 A N 2.122 124.956 122.820 0.022 0.000 1.908 119 A HA -0.201 4.117 4.320 -0.002 0.000 0.218 119 A C 2.130 179.759 177.584 0.075 0.000 1.181 119 A CA 1.399 53.478 52.037 0.071 0.000 0.627 119 A CB -0.447 18.604 19.000 0.084 0.000 0.818 119 A HN 0.232 nan 8.150 nan 0.000 0.445 120 R N -0.529 120.004 120.500 0.055 0.000 2.081 120 R HA -0.089 4.250 4.340 -0.002 0.000 0.235 120 R C 2.488 178.830 176.300 0.071 0.000 1.131 120 R CA 1.235 57.373 56.100 0.064 0.000 0.960 120 R CB -0.540 29.794 30.300 0.057 0.000 0.856 120 R HN 0.511 nan 8.270 nan 0.000 0.436 121 A N 0.907 123.757 122.820 0.051 0.000 1.902 121 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 121 A C 2.406 180.024 177.584 0.058 0.000 1.181 121 A CA 1.432 53.496 52.037 0.045 0.000 0.623 121 A CB -0.551 18.463 19.000 0.023 0.000 0.818 121 A HN 0.115 nan 8.150 nan 0.000 0.443 122 V N -0.007 119.947 119.914 0.066 0.000 2.295 122 V HA -0.207 3.911 4.120 -0.002 0.000 0.246 122 V C 2.854 179.037 176.094 0.148 0.000 1.049 122 V CA 2.007 64.372 62.300 0.108 0.000 1.024 122 V CB -1.575 30.353 31.823 0.176 0.000 0.648 122 V HN 0.612 nan 8.190 nan 0.000 0.447 123 G N -0.168 108.724 108.800 0.153 0.000 2.476 123 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.218 123 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.218 123 G C 1.242 176.318 174.900 0.294 0.000 1.164 123 G CA 1.205 46.428 45.100 0.205 0.000 0.768 123 G HN 0.513 nan 8.290 nan 0.000 0.560 124 D N -0.152 120.357 120.400 0.181 0.000 2.117 124 D HA -0.088 4.551 4.640 -0.002 0.000 0.197 124 D C 2.486 178.829 176.300 0.071 0.000 0.987 124 D CA 1.177 55.251 54.000 0.123 0.000 0.829 124 D CB -0.241 40.605 40.800 0.076 0.000 0.961 124 D HN 0.277 nan 8.370 nan 0.000 0.460 125 Q N 0.424 120.257 119.800 0.055 0.000 2.079 125 Q HA -0.018 4.320 4.340 -0.002 0.000 0.200 125 Q C 2.276 178.244 176.000 -0.053 0.000 0.974 125 Q CA 0.911 56.711 55.803 -0.005 0.000 0.840 125 Q CB -0.403 28.333 28.738 -0.002 0.000 0.898 125 Q HN 0.295 nan 8.270 nan 0.000 0.430 126 L N -0.501 120.737 121.223 0.026 0.000 2.046 126 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 126 L C 2.312 179.207 176.870 0.041 0.000 1.077 126 L CA 1.146 56.002 54.840 0.027 0.000 0.747 126 L CB -0.681 41.533 42.059 0.257 0.000 0.896 126 L HN 0.268 nan 8.230 nan 0.000 0.432 127 A N -1.055 121.806 122.820 0.068 0.000 1.898 127 A HA -0.211 4.107 4.320 -0.002 0.000 0.216 127 A C 2.533 180.079 177.584 -0.064 0.000 1.181 127 A CA 1.855 53.846 52.037 -0.077 0.000 0.620 127 A CB -0.686 18.243 19.000 -0.118 0.000 0.819 127 A HN 0.350 nan 8.150 nan 0.000 0.442 128 S N -0.665 115.008 115.700 -0.045 0.000 2.370 128 S HA -0.179 4.290 4.470 -0.002 0.000 0.226 128 S C 2.067 176.622 174.600 -0.076 0.000 1.033 128 S CA 1.922 60.087 58.200 -0.060 0.000 1.011 128 S CB -0.428 62.742 63.200 -0.049 0.000 0.852 128 S HN 0.540 nan 8.310 nan 0.000 0.457 129 M N 0.547 120.090 119.600 -0.094 0.000 2.288 129 M HA 0.109 4.588 4.480 -0.002 0.000 0.266 129 M C 2.443 178.846 176.300 0.172 0.000 1.072 129 M CA 1.084 56.357 55.300 -0.045 0.000 1.132 129 M CB -0.383 31.966 32.600 -0.417 0.000 1.386 129 M HN 0.446 nan 8.290 nan 0.000 0.432 130 A N 0.835 123.732 122.820 0.129 0.000 1.930 130 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 130 A C 2.202 179.852 177.584 0.110 0.000 1.175 130 A CA 1.357 53.529 52.037 0.225 0.000 0.627 130 A CB -0.447 18.635 19.000 0.137 0.000 0.815 130 A HN 0.414 nan 8.150 nan 0.000 0.443 131 R N -0.568 119.939 120.500 0.012 0.000 2.062 131 R HA -0.047 4.292 4.340 -0.002 0.000 0.226 131 R C 2.353 178.618 176.300 -0.059 0.000 1.125 131 R CA 1.386 57.469 56.100 -0.029 0.000 0.966 131 R CB -0.294 29.971 30.300 -0.057 0.000 0.861 131 R HN 0.569 nan 8.270 nan 0.000 0.433 132 K N 0.412 120.729 120.400 -0.138 0.000 2.063 132 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 132 K C 0.785 177.147 176.600 -0.398 0.000 1.048 132 K CA 1.599 57.690 56.287 -0.326 0.000 0.928 132 K CB -0.006 32.174 32.500 -0.534 0.000 0.713 132 K HN 0.230 nan 8.250 nan 0.000 0.442 133 Y N 1.017 121.371 120.300 0.090 0.000 2.571 133 Y HA 0.114 4.663 4.550 -0.002 0.000 0.275 133 Y C 1.400 177.353 175.900 0.088 0.000 1.179 133 Y CA -0.407 57.757 58.100 0.107 0.000 1.242 133 Y CB 0.366 38.934 38.460 0.180 0.000 1.126 133 Y HN 0.108 nan 8.280 nan 0.000 0.524 134 K N -0.230 120.255 120.400 0.143 0.000 2.160 134 K HA -0.171 4.148 4.320 -0.002 0.000 0.206 134 K C 1.136 177.778 176.600 0.070 0.000 1.047 134 K CA 2.019 58.361 56.287 0.092 0.000 0.930 134 K CB -0.612 31.908 32.500 0.033 0.000 0.720 134 K HN 0.282 nan 8.250 nan 0.000 0.450 135 T N -1.314 113.301 114.554 0.102 0.000 3.129 135 T HA 0.246 4.594 4.350 -0.002 0.000 0.267 135 T C 0.441 175.244 174.700 0.172 0.000 1.018 135 T CA -0.660 61.517 62.100 0.128 0.000 0.903 135 T CB 0.168 69.107 68.868 0.119 0.000 1.067 135 T HN 0.124 nan 8.240 nan 0.000 0.549 136 L N 2.944 124.282 121.223 0.191 0.000 2.433 136 L HA 0.309 4.647 4.340 -0.002 0.000 0.284 136 L C -0.102 176.863 176.870 0.157 0.000 1.120 136 L CA 0.064 55.018 54.840 0.191 0.000 0.879 136 L CB 0.197 42.414 42.059 0.263 0.000 1.232 136 L HN 0.376 nan 8.230 nan 0.000 0.454 137 E N 5.662 125.970 120.200 0.181 0.000 2.383 137 E HA 0.319 4.667 4.350 -0.002 0.000 0.264 137 E C -0.239 176.426 176.600 0.108 0.000 1.050 137 E CA -0.062 56.468 56.400 0.216 0.000 0.896 137 E CB 1.620 31.502 29.700 0.304 0.000 0.982 137 E HN 0.574 nan 8.360 nan 0.000 0.424 138 M N 1.571 121.219 119.600 0.081 0.000 2.603 138 M HA 0.303 4.782 4.480 -0.002 0.000 0.275 138 M C -1.654 174.625 176.300 -0.034 0.000 1.226 138 M CA -0.832 54.469 55.300 0.001 0.000 0.870 138 M CB 1.954 34.548 32.600 -0.011 0.000 1.716 138 M HN 0.409 nan 8.290 nan 0.000 0.482 139 V N 2.602 122.456 119.914 -0.099 0.000 2.715 139 V HA 0.618 4.736 4.120 -0.002 0.000 0.299 139 V C 0.594 176.675 176.094 -0.023 0.000 1.054 139 V CA 0.739 62.958 62.300 -0.135 0.000 1.077 139 V CB 1.223 32.843 31.823 -0.339 0.000 0.972 139 V HN 0.948 nan 8.190 nan 0.000 0.484 140 G N 5.665 114.469 108.800 0.006 0.000 2.507 140 G HA2 0.567 4.525 3.960 -0.002 0.000 0.271 140 G HA3 0.567 4.525 3.960 -0.002 0.000 0.271 140 G C -0.596 174.377 174.900 0.122 0.000 1.189 140 G CA -0.662 44.476 45.100 0.063 0.000 0.859 140 G HN 0.793 nan 8.290 nan 0.000 0.542 141 R N -0.077 120.495 120.500 0.121 0.000 2.514 141 R HA 0.480 4.818 4.340 -0.002 0.000 0.296 141 R C -0.827 175.537 176.300 0.106 0.000 1.012 141 R CA -0.579 55.612 56.100 0.151 0.000 0.897 141 R CB 2.091 32.481 30.300 0.151 0.000 1.184 141 R HN 0.719 nan 8.270 nan 0.000 0.440 142 T N -0.863 113.770 114.554 0.131 0.000 2.848 142 T HA 0.286 4.635 4.350 -0.002 0.000 0.285 142 T C 0.343 175.156 174.700 0.188 0.000 0.995 142 T CA -0.716 61.444 62.100 0.100 0.000 0.970 142 T CB 0.924 69.872 68.868 0.133 0.000 0.976 142 T HN 0.869 nan 8.240 nan 0.000 0.441 143 H N 1.582 120.659 119.070 0.013 0.000 3.047 143 H HA -0.268 4.286 4.556 -0.002 0.000 0.263 143 H C 1.528 176.848 175.328 -0.014 0.000 1.168 143 H CA 1.112 57.159 56.048 -0.003 0.000 1.152 143 H CB -1.703 28.053 29.762 -0.011 0.000 1.278 143 H HN 1.702 nan 8.280 nan 0.000 0.339 144 G N -0.296 108.556 108.800 0.086 0.000 2.184 144 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.264 144 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.264 144 G C 0.207 175.107 174.900 -0.000 0.000 0.975 144 G CA 0.883 46.007 45.100 0.040 0.000 0.642 144 G HN 0.464 nan 8.290 nan 0.000 0.536 145 Q N -1.046 118.771 119.800 0.027 0.000 2.215 145 Q HA 0.449 4.788 4.340 -0.002 0.000 0.256 145 Q C 0.136 176.206 176.000 0.117 0.000 0.972 145 Q CA -0.737 55.037 55.803 -0.048 0.000 0.889 145 Q CB 0.831 29.551 28.738 -0.031 0.000 1.281 145 Q HN 0.300 nan 8.270 nan 0.000 0.456 146 W N 0.652 121.947 121.300 -0.008 0.000 2.216 146 W HA 0.479 5.138 4.660 -0.002 0.000 0.326 146 W C 0.218 176.751 176.519 0.022 0.000 1.319 146 W CA -0.540 56.806 57.345 0.002 0.000 1.213 146 W CB 0.164 29.613 29.460 -0.018 0.000 1.171 146 W HN 0.623 nan 8.180 nan 0.000 0.557 147 A N 1.897 124.860 122.820 0.239 0.000 2.507 147 A HA 0.526 4.844 4.320 -0.002 0.000 0.284 147 A C -0.272 177.359 177.584 0.077 0.000 1.281 147 A CA -0.838 51.286 52.037 0.145 0.000 0.744 147 A CB 0.661 19.739 19.000 0.130 0.000 1.332 147 A HN 0.540 nan 8.150 nan 0.000 0.454 148 E N 0.527 120.759 120.200 0.054 0.000 2.485 148 E HA 0.118 4.467 4.350 -0.002 0.000 0.266 148 E C -2.157 174.412 176.600 -0.051 0.000 1.090 148 E CA -0.752 55.651 56.400 0.005 0.000 0.987 148 E CB -0.140 29.606 29.700 0.077 0.000 0.974 148 E HN 0.271 nan 8.360 nan 0.000 0.455 149 P HA 0.011 nan 4.420 nan 0.000 0.270 149 P C -0.539 176.833 177.300 0.120 0.000 1.223 149 P CA 0.488 63.508 63.100 -0.134 0.000 0.785 149 P CB 0.448 31.852 31.700 -0.493 0.000 0.923 150 I N -2.639 117.998 120.570 0.111 0.000 3.567 150 I HA 0.751 4.920 4.170 -0.002 0.000 0.302 150 I C -0.628 175.477 176.117 -0.020 0.000 1.158 150 I CA -0.995 60.276 61.300 -0.048 0.000 1.027 150 I CB 2.007 39.993 38.000 -0.023 0.000 1.363 150 I HN 0.271 nan 8.210 nan 0.000 0.480 151 T N -1.200 113.278 114.554 -0.126 0.000 2.924 151 T HA 0.417 4.766 4.350 -0.002 0.000 0.291 151 T C 0.692 175.426 174.700 0.057 0.000 1.045 151 T CA -0.817 61.285 62.100 0.004 0.000 1.015 151 T CB 2.048 70.892 68.868 -0.040 0.000 1.103 151 T HN 0.738 nan 8.240 nan 0.000 0.496 152 L N 1.202 122.449 121.223 0.040 0.000 2.083 152 L HA 0.048 4.386 4.340 -0.002 0.000 0.209 152 L C 2.592 179.485 176.870 0.038 0.000 1.083 152 L CA 2.139 56.941 54.840 -0.062 0.000 0.752 152 L CB -0.936 41.045 42.059 -0.129 0.000 0.899 152 L HN 1.048 nan 8.230 nan 0.000 0.433 153 G N -0.696 108.238 108.800 0.224 0.000 2.422 153 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.218 153 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.218 153 G C 1.417 176.439 174.900 0.203 0.000 1.146 153 G CA 0.697 45.978 45.100 0.300 0.000 0.769 153 G HN 0.436 nan 8.290 nan 0.000 0.547 154 F N 1.422 121.352 119.950 -0.033 0.000 2.134 154 F HA 0.038 4.563 4.527 -0.002 0.000 0.299 154 F C 2.537 178.305 175.800 -0.053 0.000 1.097 154 F CA 1.984 59.935 58.000 -0.083 0.000 1.264 154 F CB -0.085 38.800 39.000 -0.191 0.000 1.001 154 F HN 0.093 nan 8.300 nan 0.000 0.479 155 K N 0.012 120.402 120.400 -0.017 0.000 2.020 155 K HA -0.240 4.079 4.320 -0.002 0.000 0.212 155 K C 2.258 178.800 176.600 -0.096 0.000 1.050 155 K CA 2.263 58.455 56.287 -0.158 0.000 0.929 155 K CB -0.704 31.681 32.500 -0.192 0.000 0.714 155 K HN 0.379 nan 8.250 nan 0.000 0.443 156 F N 0.631 120.653 119.950 0.120 0.000 2.171 156 F HA -0.171 4.354 4.527 -0.003 0.000 0.300 156 F C 2.495 178.373 175.800 0.131 0.000 1.090 156 F CA 0.604 58.718 58.000 0.190 0.000 1.293 156 F CB -0.188 38.912 39.000 0.166 0.000 1.013 156 F HN 0.195 nan 8.300 nan 0.000 0.486 157 A N 0.178 123.102 122.820 0.173 0.000 1.933 157 A HA -0.203 4.115 4.320 -0.002 0.000 0.218 157 A C 2.077 179.675 177.584 0.024 0.000 1.175 157 A CA 1.737 53.805 52.037 0.051 0.000 0.628 157 A CB -0.754 18.195 19.000 -0.084 0.000 0.814 157 A HN 0.347 nan 8.150 nan 0.000 0.444 158 N N -1.189 117.404 118.700 -0.177 0.000 2.120 158 N HA -0.162 4.576 4.740 -0.002 0.000 0.188 158 N C 1.624 177.070 175.510 -0.106 0.000 1.024 158 N CA 1.642 54.561 53.050 -0.218 0.000 0.852 158 N CB -0.405 37.804 38.487 -0.464 0.000 1.003 158 N HN 0.683 nan 8.380 nan 0.000 0.424 159 Y N -0.203 120.125 120.300 0.047 0.000 2.207 159 Y HA -0.256 4.293 4.550 -0.003 0.000 0.287 159 Y C 2.351 178.293 175.900 0.071 0.000 1.156 159 Y CA 1.170 59.294 58.100 0.041 0.000 1.182 159 Y CB -0.391 38.128 38.460 0.098 0.000 0.979 159 Y HN 0.152 nan 8.280 nan 0.000 0.521 160 Y N -0.742 119.667 120.300 0.181 0.000 2.114 160 Y HA -0.385 4.164 4.550 -0.002 0.000 0.284 160 Y C 2.508 178.514 175.900 0.176 0.000 1.143 160 Y CA 1.867 60.059 58.100 0.152 0.000 1.135 160 Y CB -0.914 37.621 38.460 0.125 0.000 0.980 160 Y HN 0.266 nan 8.280 nan 0.000 0.499 161 Y N 0.762 121.181 120.300 0.199 0.000 2.224 161 Y HA -0.252 4.297 4.550 -0.002 0.000 0.289 161 Y C 2.211 178.159 175.900 0.081 0.000 1.146 161 Y CA 1.814 59.986 58.100 0.121 0.000 1.182 161 Y CB -0.134 38.353 38.460 0.045 0.000 0.983 161 Y HN 0.248 nan 8.280 nan 0.000 0.524 162 E N 0.098 120.213 120.200 -0.140 0.000 2.077 162 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 162 E C 1.958 178.433 176.600 -0.208 0.000 0.989 162 E CA 1.292 57.535 56.400 -0.261 0.000 0.800 162 E CB -0.254 29.341 29.700 -0.175 0.000 0.746 162 E HN 0.410 nan 8.360 nan 0.000 0.452 163 L N 0.429 121.558 121.223 -0.156 0.000 2.083 163 L HA -0.185 4.154 4.340 -0.002 0.000 0.209 163 L C 2.196 178.983 176.870 -0.138 0.000 1.083 163 L CA 1.605 56.341 54.840 -0.174 0.000 0.752 163 L CB -0.610 41.349 42.059 -0.166 0.000 0.899 163 L HN 0.159 nan 8.230 nan 0.000 0.433 164 Y N -0.074 120.078 120.300 -0.247 0.000 2.165 164 Y HA -0.256 4.293 4.550 -0.002 0.000 0.286 164 Y C 2.262 178.082 175.900 -0.134 0.000 1.155 164 Y CA 2.110 60.109 58.100 -0.168 0.000 1.164 164 Y CB -0.335 38.093 38.460 -0.053 0.000 0.978 164 Y HN 0.231 nan 8.280 nan 0.000 0.513 165 I N 0.419 120.823 120.570 -0.277 0.000 2.163 165 I HA -0.358 3.810 4.170 -0.002 0.000 0.243 165 I C 2.731 178.684 176.117 -0.274 0.000 1.085 165 I CA 1.395 62.492 61.300 -0.338 0.000 1.347 165 I CB -0.831 36.984 38.000 -0.308 0.000 1.044 165 I HN 0.372 nan 8.210 nan 0.000 0.408 166 A N -0.186 122.512 122.820 -0.203 0.000 1.933 166 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 166 A C 2.433 179.944 177.584 -0.121 0.000 1.175 166 A CA 1.896 53.856 52.037 -0.129 0.000 0.628 166 A CB -1.237 17.708 19.000 -0.091 0.000 0.814 166 A HN 0.565 nan 8.150 nan 0.000 0.444 167 c N -0.888 117.616 118.600 -0.160 0.000 2.425 167 c HA -0.040 4.528 4.570 -0.002 0.000 0.277 167 c C 2.855 176.832 174.090 -0.188 0.000 1.280 167 c CA 0.847 57.091 56.329 -0.142 0.000 1.744 167 c CB -1.167 41.266 42.510 -0.130 0.000 1.989 167 c HN 0.520 nan 8.230 nan 0.000 0.491 168 R N 0.715 121.020 120.500 -0.326 0.000 2.092 168 R HA -0.107 4.232 4.340 -0.002 0.000 0.231 168 R C 2.143 178.359 176.300 -0.140 0.000 1.119 168 R CA 1.377 57.314 56.100 -0.272 0.000 0.970 168 R CB -0.884 29.177 30.300 -0.398 0.000 0.864 168 R HN 0.566 nan 8.270 nan 0.000 0.440 169 Q N 1.111 120.836 119.800 -0.124 0.000 2.084 169 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 169 Q C 1.976 177.960 176.000 -0.027 0.000 0.978 169 Q CA 1.340 57.107 55.803 -0.060 0.000 0.844 169 Q CB -0.464 28.242 28.738 -0.053 0.000 0.898 169 Q HN 0.213 nan 8.270 nan 0.000 0.426 170 L N 0.110 121.314 121.223 -0.033 0.000 2.046 170 L HA -0.025 4.313 4.340 -0.002 0.000 0.208 170 L C 2.139 179.002 176.870 -0.011 0.000 1.077 170 L CA 2.139 56.975 54.840 -0.007 0.000 0.747 170 L CB -0.995 41.063 42.059 -0.002 0.000 0.896 170 L HN 0.289 nan 8.230 nan 0.000 0.432 171 A N -0.858 121.943 122.820 -0.032 0.000 1.933 171 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 171 A C 2.225 179.797 177.584 -0.020 0.000 1.175 171 A CA 1.822 53.840 52.037 -0.032 0.000 0.628 171 A CB -0.935 18.039 19.000 -0.043 0.000 0.814 171 A HN 0.474 nan 8.150 nan 0.000 0.444 172 L N -0.342 120.885 121.223 0.006 0.000 2.083 172 L HA -0.046 4.292 4.340 -0.002 0.000 0.209 172 L C 2.629 179.569 176.870 0.116 0.000 1.083 172 L CA 2.097 56.980 54.840 0.071 0.000 0.752 172 L CB -0.636 41.476 42.059 0.087 0.000 0.899 172 L HN 0.327 nan 8.230 nan 0.000 0.433 173 A N -0.749 122.113 122.820 0.071 0.000 1.902 173 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 173 A C 2.312 179.917 177.584 0.033 0.000 1.181 173 A CA 1.687 53.769 52.037 0.075 0.000 0.623 173 A CB -0.746 18.287 19.000 0.055 0.000 0.818 173 A HN 0.607 nan 8.150 nan 0.000 0.443 174 E N -0.167 120.030 120.200 -0.006 0.000 2.118 174 E HA -0.265 4.084 4.350 -0.002 0.000 0.195 174 E C 1.974 178.500 176.600 -0.124 0.000 0.992 174 E CA 1.412 57.785 56.400 -0.045 0.000 0.804 174 E CB -0.183 29.494 29.700 -0.038 0.000 0.741 174 E HN 0.747 nan 8.360 nan 0.000 0.458 175 E N -0.630 119.460 120.200 -0.183 0.000 2.097 175 E HA -0.203 4.146 4.350 -0.002 0.000 0.196 175 E C 1.098 177.293 176.600 -0.675 0.000 1.000 175 E CA 1.250 57.391 56.400 -0.431 0.000 0.804 175 E CB -0.136 29.247 29.700 -0.528 0.000 0.740 175 E HN 0.364 nan 8.360 nan 0.000 0.454 176 F N 0.243 120.142 119.950 -0.085 0.000 2.732 176 F HA 0.189 4.714 4.527 -0.002 0.000 0.303 176 F C 0.296 176.020 175.800 -0.126 0.000 1.110 176 F CA -0.356 57.594 58.000 -0.083 0.000 1.355 176 F CB 0.623 39.602 39.000 -0.034 0.000 1.081 176 F HN -0.039 nan 8.300 nan 0.000 0.565 177 I N 2.481 122.991 120.570 -0.100 0.000 2.269 177 I HA 0.246 4.415 4.170 -0.002 0.000 0.293 177 I C 0.070 176.093 176.117 -0.157 0.000 1.106 177 I CA 0.204 61.421 61.300 -0.138 0.000 1.248 177 I CB -0.275 37.668 38.000 -0.095 0.000 1.444 177 I HN 0.147 nan 8.210 nan 0.000 0.497 178 R N 3.228 123.593 120.500 -0.226 0.000 2.867 178 R HA 0.762 5.100 4.340 -0.002 0.000 0.268 178 R C -0.338 175.901 176.300 -0.101 0.000 1.014 178 R CA -0.959 54.955 56.100 -0.308 0.000 0.946 178 R CB 1.981 31.767 30.300 -0.858 0.000 1.208 178 R HN 0.561 nan 8.270 nan 0.000 0.477 179 A N 1.706 124.517 122.820 -0.015 0.000 2.507 179 A HA 0.091 4.409 4.320 -0.002 0.000 0.235 179 A C -0.205 177.508 177.584 0.215 0.000 1.070 179 A CA 0.405 52.511 52.037 0.114 0.000 0.768 179 A CB 0.272 19.332 19.000 0.101 0.000 1.011 179 A HN 0.486 nan 8.150 nan 0.000 0.502 180 K N 2.504 123.058 120.400 0.257 0.000 2.572 180 K HA 0.408 4.726 4.320 -0.002 0.000 0.244 180 K C -1.748 174.971 176.600 0.198 0.000 0.965 180 K CA -0.315 56.146 56.287 0.289 0.000 0.943 180 K CB 0.538 33.219 32.500 0.302 0.000 1.154 180 K HN 0.533 nan 8.250 nan 0.000 0.447 181 I N 3.673 124.340 120.570 0.161 0.000 2.495 181 I HA 0.295 4.463 4.170 -0.002 0.000 0.277 181 I C 0.700 176.942 176.117 0.207 0.000 1.045 181 I CA -0.322 61.062 61.300 0.140 0.000 1.135 181 I CB 1.204 39.198 38.000 -0.010 0.000 1.241 181 I HN 0.854 nan 8.210 nan 0.000 0.469 182 G N 2.895 111.878 108.800 0.305 0.000 3.873 182 G HA2 0.468 4.426 3.960 -0.002 0.000 0.232 182 G HA3 0.468 4.426 3.960 -0.002 0.000 0.232 182 G C 0.568 175.598 174.900 0.215 0.000 1.097 182 G CA 0.279 45.550 45.100 0.284 0.000 0.889 182 G HN 0.919 nan 8.290 nan 0.000 0.532 183 G N -0.344 108.529 108.800 0.123 0.000 2.828 183 G HA2 0.262 4.221 3.960 -0.002 0.000 0.463 183 G HA3 0.262 4.221 3.960 -0.002 0.000 0.463 183 G C 1.215 176.039 174.900 -0.127 0.000 1.394 183 G CA 0.456 45.420 45.100 -0.228 0.000 0.862 183 G HN 1.382 nan 8.290 nan 0.000 0.540 184 A N -0.920 121.789 122.820 -0.184 0.000 1.906 184 A HA -0.044 4.274 4.320 -0.002 0.000 0.222 184 A C 2.531 180.087 177.584 -0.046 0.000 1.282 184 A CA 4.692 56.664 52.037 -0.109 0.000 0.675 184 A CB -0.919 18.006 19.000 -0.124 0.000 0.838 184 A HN 2.454 nan 8.150 nan 0.000 0.469 185 V N -5.350 114.542 119.914 -0.037 0.000 3.159 185 V HA 0.639 4.758 4.120 -0.002 0.000 0.333 185 V C 1.160 177.266 176.094 0.019 0.000 1.424 185 V CA 0.566 62.866 62.300 -0.000 0.000 1.125 185 V CB -0.661 31.161 31.823 -0.001 0.000 1.075 185 V HN 1.931 nan 8.190 nan 0.000 0.482 186 G N 1.515 110.330 108.800 0.026 0.000 2.176 186 G HA2 -0.345 3.613 3.960 -0.002 0.000 0.253 186 G HA3 -0.345 3.613 3.960 -0.002 0.000 0.253 186 G C 0.923 175.862 174.900 0.065 0.000 0.979 186 G CA 1.205 46.342 45.100 0.061 0.000 0.641 186 G HN 1.135 nan 8.290 nan 0.000 0.530 187 T N -2.086 112.490 114.554 0.037 0.000 3.081 187 T HA 0.379 4.727 4.350 -0.002 0.000 0.255 187 T C 1.673 176.408 174.700 0.059 0.000 1.113 187 T CA 1.134 63.257 62.100 0.039 0.000 1.082 187 T CB -0.236 68.639 68.868 0.012 0.000 0.939 187 T HN 1.201 nan 8.240 nan 0.000 0.506 188 M N -0.393 119.248 119.600 0.068 0.000 2.856 188 M HA -0.270 4.208 4.480 -0.002 0.000 0.189 188 M C 1.541 177.869 176.300 0.047 0.000 0.612 188 M CA 0.481 55.870 55.300 0.147 0.000 0.673 188 M CB -1.969 30.810 32.600 0.300 0.000 2.440 188 M HN 0.476 nan 8.290 nan 0.000 0.437 189 A N 0.260 123.054 122.820 -0.043 0.000 1.940 189 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 189 A C 2.046 179.558 177.584 -0.120 0.000 1.176 189 A CA 2.417 54.423 52.037 -0.053 0.000 0.631 189 A CB -0.643 18.320 19.000 -0.062 0.000 0.814 189 A HN 0.868 nan 8.150 nan 0.000 0.446 190 S N -1.372 114.146 115.700 -0.303 0.000 2.387 190 S HA -0.213 4.256 4.470 -0.002 0.000 0.230 190 S C 1.618 176.026 174.600 -0.319 0.000 1.035 190 S CA 1.328 59.255 58.200 -0.455 0.000 1.014 190 S CB -0.662 62.016 63.200 -0.869 0.000 0.836 190 S HN 0.754 nan 8.310 nan 0.000 0.466 191 W N 2.276 123.567 121.300 -0.015 0.000 3.077 191 W HA 0.408 5.067 4.660 -0.002 0.000 0.266 191 W C 1.989 178.531 176.519 0.037 0.000 1.300 191 W CA -0.151 57.218 57.345 0.041 0.000 1.586 191 W CB -1.395 28.086 29.460 0.035 0.000 1.103 191 W HN 0.578 nan 8.180 nan 0.000 0.652 192 G N 1.911 110.824 108.800 0.188 0.000 2.665 192 G HA2 -0.536 3.423 3.960 -0.002 0.000 0.326 192 G HA3 -0.536 3.423 3.960 -0.002 0.000 0.326 192 G C 1.027 176.008 174.900 0.135 0.000 1.231 192 G CA 2.616 47.791 45.100 0.126 0.000 0.992 192 G HN 0.314 nan 8.290 nan 0.000 0.549 193 E N -0.071 120.196 120.200 0.111 0.000 2.442 193 E HA 0.546 4.894 4.350 -0.002 0.000 0.195 193 E C 2.524 179.165 176.600 0.068 0.000 1.030 193 E CA 1.180 57.627 56.400 0.079 0.000 0.869 193 E CB -0.054 29.680 29.700 0.056 0.000 0.857 193 E HN 0.716 nan 8.360 nan 0.000 0.505 194 L N -0.184 121.093 121.223 0.089 0.000 2.592 194 L HA 0.230 4.569 4.340 -0.002 0.000 0.227 194 L C 2.688 179.541 176.870 -0.029 0.000 1.127 194 L CA 0.370 55.227 54.840 0.027 0.000 0.884 194 L CB 0.132 42.212 42.059 0.035 0.000 1.065 194 L HN 0.428 nan 8.230 nan 0.000 0.457 195 G N 0.938 109.782 108.800 0.074 0.000 2.491 195 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.218 195 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.218 195 G C 1.421 176.269 174.900 -0.087 0.000 1.180 195 G CA 0.640 45.785 45.100 0.076 0.000 0.774 195 G HN 0.138 nan 8.290 nan 0.000 0.562 196 L N 0.733 121.932 121.223 -0.039 0.000 2.042 196 L HA -0.023 4.315 4.340 -0.002 0.000 0.210 196 L C 2.779 179.569 176.870 -0.134 0.000 1.076 196 L CA 1.349 56.143 54.840 -0.078 0.000 0.749 196 L CB -0.849 41.192 42.059 -0.030 0.000 0.893 196 L HN 0.187 nan 8.230 nan 0.000 0.432 197 E N -0.621 119.506 120.200 -0.121 0.000 2.107 197 E HA -0.094 4.254 4.350 -0.002 0.000 0.191 197 E C 2.424 178.899 176.600 -0.208 0.000 0.982 197 E CA 0.779 57.098 56.400 -0.135 0.000 0.809 197 E CB -0.208 29.433 29.700 -0.099 0.000 0.756 197 E HN 0.276 nan 8.360 nan 0.000 0.459 198 V N 1.554 121.282 119.914 -0.309 0.000 2.287 198 V HA -0.276 3.842 4.120 -0.002 0.000 0.248 198 V C 2.667 178.508 176.094 -0.420 0.000 1.053 198 V CA 2.186 64.205 62.300 -0.469 0.000 1.027 198 V CB -0.532 30.725 31.823 -0.944 0.000 0.646 198 V HN 0.216 nan 8.190 nan 0.000 0.447 199 R N 0.245 120.499 120.500 -0.410 0.000 2.070 199 R HA -0.208 4.131 4.340 -0.002 0.000 0.233 199 R C 2.550 178.664 176.300 -0.309 0.000 1.137 199 R CA 2.097 57.989 56.100 -0.348 0.000 0.945 199 R CB -0.393 29.700 30.300 -0.344 0.000 0.845 199 R HN 0.446 nan 8.270 nan 0.000 0.430 200 R N 0.340 120.668 120.500 -0.287 0.000 2.081 200 R HA -0.134 4.204 4.340 -0.002 0.000 0.235 200 R C 2.215 178.452 176.300 -0.105 0.000 1.131 200 R CA 1.784 57.778 56.100 -0.177 0.000 0.960 200 R CB -0.099 30.136 30.300 -0.109 0.000 0.856 200 R HN 0.250 nan 8.270 nan 0.000 0.436 201 R N -0.274 120.153 120.500 -0.123 0.000 2.090 201 R HA -0.020 4.318 4.340 -0.002 0.000 0.228 201 R C 2.324 178.573 176.300 -0.085 0.000 1.110 201 R CA 1.165 57.210 56.100 -0.093 0.000 0.973 201 R CB -0.152 30.087 30.300 -0.102 0.000 0.869 201 R HN 0.069 nan 8.270 nan 0.000 0.440 202 V N 1.032 120.877 119.914 -0.115 0.000 2.261 202 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 202 V C 2.408 178.479 176.094 -0.038 0.000 1.047 202 V CA 2.086 64.339 62.300 -0.079 0.000 1.015 202 V CB -0.708 31.054 31.823 -0.102 0.000 0.642 202 V HN 0.420 nan 8.190 nan 0.000 0.446 203 A N -0.330 122.469 122.820 -0.034 0.000 1.877 203 A HA -0.299 4.020 4.320 -0.002 0.000 0.216 203 A C 2.290 179.884 177.584 0.016 0.000 1.186 203 A CA 2.136 54.184 52.037 0.018 0.000 0.620 203 A CB -0.582 18.470 19.000 0.088 0.000 0.822 203 A HN 0.659 nan 8.150 nan 0.000 0.443 204 E N -0.358 119.845 120.200 0.005 0.000 2.110 204 E HA -0.220 4.128 4.350 -0.002 0.000 0.193 204 E C 2.374 178.969 176.600 -0.008 0.000 0.988 204 E CA 1.492 57.892 56.400 -0.000 0.000 0.804 204 E CB -0.230 29.466 29.700 -0.006 0.000 0.745 204 E HN 0.532 nan 8.360 nan 0.000 0.458 205 R N 0.852 121.343 120.500 -0.015 0.000 2.092 205 R HA -0.013 4.326 4.340 -0.002 0.000 0.231 205 R C 2.236 178.532 176.300 -0.006 0.000 1.119 205 R CA 1.511 57.603 56.100 -0.014 0.000 0.970 205 R CB -1.288 29.001 30.300 -0.018 0.000 0.864 205 R HN 0.245 nan 8.270 nan 0.000 0.440 206 L N -0.422 120.801 121.223 -0.001 0.000 2.591 206 L HA 0.236 4.574 4.340 -0.002 0.000 0.228 206 L C 1.561 178.433 176.870 0.003 0.000 1.133 206 L CA 0.600 55.443 54.840 0.005 0.000 0.880 206 L CB 0.183 42.252 42.059 0.016 0.000 1.033 206 L HN 0.631 nan 8.230 nan 0.000 0.450 207 G N 0.983 109.782 108.800 -0.002 0.000 2.176 207 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.252 207 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.252 207 G C -0.063 174.830 174.900 -0.010 0.000 1.024 207 G CA 0.088 45.184 45.100 -0.007 0.000 0.755 207 G HN 0.264 nan 8.290 nan 0.000 0.507 208 L N 0.543 121.764 121.223 -0.003 0.000 2.342 208 L HA 0.580 4.919 4.340 -0.002 0.000 0.271 208 L C -1.707 175.150 176.870 -0.021 0.000 1.008 208 L CA -2.545 52.286 54.840 -0.014 0.000 0.818 208 L CB 2.150 44.213 42.059 0.006 0.000 1.296 208 L HN -0.078 nan 8.230 nan 0.000 0.427 209 P HA 0.164 nan 4.420 nan 0.000 0.274 209 P C -1.498 175.716 177.300 -0.142 0.000 1.246 209 P CA -0.054 62.950 63.100 -0.160 0.000 0.795 209 P CB 0.529 32.089 31.700 -0.235 0.000 1.006 210 H N -1.824 117.175 119.070 -0.119 0.000 2.747 210 H HA 0.389 4.943 4.556 -0.003 0.000 0.371 210 H C -0.113 175.150 175.328 -0.108 0.000 1.161 210 H CA -0.821 55.165 56.048 -0.102 0.000 1.167 210 H CB 0.626 30.375 29.762 -0.021 0.000 1.732 210 H HN 0.450 nan 8.280 nan 0.000 0.544 211 H N 1.262 120.432 119.070 0.168 0.000 2.897 211 H HA -0.063 4.492 4.556 -0.002 0.000 0.347 211 H C 1.245 176.698 175.328 0.207 0.000 1.068 211 H CA 0.495 56.626 56.048 0.139 0.000 1.426 211 H CB 2.479 32.325 29.762 0.141 0.000 1.410 211 H HN 0.520 nan 8.280 nan 0.000 0.597 212 V N 4.601 124.677 119.914 0.271 0.000 2.427 212 V HA -0.008 4.110 4.120 -0.002 0.000 0.248 212 V C 0.929 177.145 176.094 0.204 0.000 1.051 212 V CA 1.563 63.997 62.300 0.223 0.000 1.048 212 V CB -0.152 31.758 31.823 0.146 0.000 0.666 212 V HN 0.574 nan 8.190 nan 0.000 0.456 213 I N -0.699 119.980 120.570 0.183 0.000 2.913 213 I HA 0.545 4.713 4.170 -0.002 0.000 0.302 213 I C -0.643 175.538 176.117 0.106 0.000 1.246 213 I CA 0.213 61.592 61.300 0.132 0.000 1.010 213 I CB 2.355 40.409 38.000 0.091 0.000 1.259 213 I HN 0.331 nan 8.210 nan 0.000 0.434 214 T N 0.645 115.250 114.554 0.085 0.000 2.787 214 T HA 0.580 4.929 4.350 -0.002 0.000 0.297 214 T C -0.041 174.689 174.700 0.051 0.000 1.221 214 T CA 0.041 62.169 62.100 0.047 0.000 1.006 214 T CB 1.581 70.486 68.868 0.061 0.000 1.328 214 T HN 0.712 nan 8.240 nan 0.000 0.509 215 T N -1.058 113.522 114.554 0.043 0.000 3.405 215 T HA 0.274 4.622 4.350 -0.002 0.000 0.282 215 T C 1.501 176.235 174.700 0.055 0.000 1.198 215 T CA 0.283 62.414 62.100 0.051 0.000 0.959 215 T CB -0.484 68.418 68.868 0.056 0.000 2.368 215 T HN 0.770 nan 8.240 nan 0.000 0.519 216 Q N 0.347 120.179 119.800 0.054 0.000 2.226 216 Q HA 0.020 4.358 4.340 -0.002 0.000 0.204 216 Q C 0.701 176.744 176.000 0.070 0.000 0.975 216 Q CA 0.928 56.762 55.803 0.051 0.000 0.866 216 Q CB -0.301 28.465 28.738 0.046 0.000 0.915 216 Q HN 0.619 nan 8.270 nan 0.000 0.440 217 V N -3.435 116.524 119.914 0.075 0.000 3.046 217 V HA 0.837 4.956 4.120 -0.002 0.000 0.316 217 V C -0.314 175.831 176.094 0.085 0.000 1.104 217 V CA -0.847 61.514 62.300 0.100 0.000 1.006 217 V CB 1.186 33.068 31.823 0.100 0.000 1.058 217 V HN 0.111 nan 8.190 nan 0.000 0.440 218 A N 3.112 126.011 122.820 0.131 0.000 2.483 218 A HA 0.559 4.878 4.320 -0.002 0.000 0.238 218 A C -2.058 175.514 177.584 -0.019 0.000 1.070 218 A CA -0.958 51.067 52.037 -0.019 0.000 0.770 218 A CB -0.679 18.430 19.000 0.182 0.000 1.008 218 A HN 0.868 nan 8.150 nan 0.000 0.497 219 P HA 0.124 nan 4.420 nan 0.000 0.267 219 P C -0.061 177.261 177.300 0.036 0.000 1.205 219 P CA -0.033 63.019 63.100 -0.079 0.000 0.765 219 P CB 0.650 32.262 31.700 -0.147 0.000 0.828 220 R N 2.273 122.828 120.500 0.092 0.000 2.307 220 R HA -0.045 4.294 4.340 -0.002 0.000 0.199 220 R C 1.621 177.955 176.300 0.056 0.000 1.000 220 R CA 0.935 57.152 56.100 0.194 0.000 1.023 220 R CB -0.702 29.665 30.300 0.112 0.000 0.908 220 R HN 0.475 nan 8.270 nan 0.000 0.473 221 E N -0.655 119.509 120.200 -0.059 0.000 2.160 221 E HA -0.177 4.172 4.350 -0.002 0.000 0.195 221 E C 1.738 178.256 176.600 -0.138 0.000 0.991 221 E CA 1.709 58.015 56.400 -0.157 0.000 0.810 221 E CB -0.152 29.454 29.700 -0.156 0.000 0.742 221 E HN 0.382 nan 8.360 nan 0.000 0.466 222 S N -0.210 115.434 115.700 -0.093 0.000 2.368 222 S HA -0.126 4.343 4.470 -0.002 0.000 0.224 222 S C 1.905 176.400 174.600 -0.174 0.000 1.029 222 S CA 0.701 58.828 58.200 -0.122 0.000 0.988 222 S CB -0.649 62.480 63.200 -0.118 0.000 0.838 222 S HN 0.235 nan 8.310 nan 0.000 0.462 223 F N 2.450 122.415 119.950 0.027 0.000 2.293 223 F HA 0.212 4.737 4.527 -0.003 0.000 0.300 223 F C 2.816 178.646 175.800 0.050 0.000 1.086 223 F CA 0.580 58.635 58.000 0.092 0.000 1.375 223 F CB -0.576 38.492 39.000 0.113 0.000 1.045 223 F HN 0.324 nan 8.300 nan 0.000 0.516 224 A N -0.039 122.757 122.820 -0.040 0.000 1.929 224 A HA -0.081 4.238 4.320 -0.002 0.000 0.216 224 A C 2.298 179.737 177.584 -0.242 0.000 1.176 224 A CA 1.518 53.299 52.037 -0.427 0.000 0.628 224 A CB -1.104 17.240 19.000 -1.093 0.000 0.816 224 A HN 0.160 nan 8.150 nan 0.000 0.444 225 V N 0.206 120.038 119.914 -0.137 0.000 2.407 225 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 225 V C 2.450 178.574 176.094 0.050 0.000 1.055 225 V CA 1.823 64.112 62.300 -0.018 0.000 1.049 225 V CB -0.738 31.081 31.823 -0.007 0.000 0.662 225 V HN 0.632 nan 8.190 nan 0.000 0.455 226 L N 0.136 121.409 121.223 0.084 0.000 2.027 226 L HA -0.156 4.183 4.340 -0.002 0.000 0.206 226 L C 2.624 179.602 176.870 0.180 0.000 1.074 226 L CA 2.084 57.011 54.840 0.145 0.000 0.745 226 L CB -0.675 41.512 42.059 0.214 0.000 0.898 226 L HN 0.367 nan 8.230 nan 0.000 0.433 227 A N -0.679 122.249 122.820 0.179 0.000 1.908 227 A HA -0.225 4.093 4.320 -0.002 0.000 0.218 227 A C 2.359 179.961 177.584 0.031 0.000 1.181 227 A CA 2.147 54.178 52.037 -0.010 0.000 0.627 227 A CB -0.760 17.987 19.000 -0.421 0.000 0.818 227 A HN 0.549 nan 8.150 nan 0.000 0.445 228 S N -0.265 115.497 115.700 0.103 0.000 2.383 228 S HA -0.061 4.408 4.470 -0.002 0.000 0.229 228 S C 2.257 176.886 174.600 0.048 0.000 1.030 228 S CA 1.248 59.506 58.200 0.097 0.000 1.002 228 S CB -0.429 62.866 63.200 0.159 0.000 0.829 228 S HN 0.815 nan 8.310 nan 0.000 0.467 229 A N 1.100 123.954 122.820 0.057 0.000 1.929 229 A HA 0.050 4.369 4.320 -0.002 0.000 0.216 229 A C 1.972 179.586 177.584 0.050 0.000 1.176 229 A CA 0.946 53.008 52.037 0.041 0.000 0.628 229 A CB -0.504 18.522 19.000 0.044 0.000 0.816 229 A HN 0.356 nan 8.150 nan 0.000 0.444 230 L N -0.335 120.931 121.223 0.072 0.000 2.046 230 L HA -0.093 4.245 4.340 -0.002 0.000 0.208 230 L C 2.937 179.844 176.870 0.062 0.000 1.077 230 L CA 1.887 56.775 54.840 0.080 0.000 0.747 230 L CB -1.291 40.836 42.059 0.114 0.000 0.896 230 L HN 0.406 nan 8.230 nan 0.000 0.432 231 A N -1.135 121.705 122.820 0.033 0.000 1.930 231 A HA -0.168 4.150 4.320 -0.002 0.000 0.217 231 A C 2.255 179.847 177.584 0.013 0.000 1.175 231 A CA 1.495 53.538 52.037 0.011 0.000 0.627 231 A CB -0.715 18.265 19.000 -0.033 0.000 0.815 231 A HN 0.336 nan 8.150 nan 0.000 0.443 232 L N -0.806 120.420 121.223 0.005 0.000 2.027 232 L HA -0.075 4.263 4.340 -0.002 0.000 0.206 232 L C 2.484 179.358 176.870 0.007 0.000 1.074 232 L CA 2.440 57.273 54.840 -0.011 0.000 0.745 232 L CB -0.452 41.589 42.059 -0.029 0.000 0.898 232 L HN 0.512 nan 8.230 nan 0.000 0.433 233 M N -1.261 118.367 119.600 0.046 0.000 2.132 233 M HA -0.161 4.318 4.480 -0.002 0.000 0.263 233 M C 2.176 178.603 176.300 0.212 0.000 1.065 233 M CA 1.819 57.185 55.300 0.110 0.000 1.122 233 M CB -0.156 32.538 32.600 0.158 0.000 1.365 233 M HN 0.363 nan 8.290 nan 0.000 0.411 234 A N 0.363 123.287 122.820 0.174 0.000 1.917 234 A HA -0.160 4.158 4.320 -0.002 0.000 0.219 234 A C 2.270 179.942 177.584 0.148 0.000 1.182 234 A CA 2.119 54.268 52.037 0.186 0.000 0.633 234 A CB -1.234 17.833 19.000 0.112 0.000 0.819 234 A HN 0.661 nan 8.150 nan 0.000 0.448 235 A N -0.787 122.074 122.820 0.067 0.000 1.969 235 A HA 0.067 4.386 4.320 -0.002 0.000 0.218 235 A C 2.190 179.770 177.584 -0.008 0.000 1.169 235 A CA 1.595 53.648 52.037 0.026 0.000 0.635 235 A CB -0.770 18.226 19.000 -0.006 0.000 0.810 235 A HN 0.388 nan 8.150 nan 0.000 0.445 236 V N -1.258 118.610 119.914 -0.075 0.000 2.343 236 V HA -0.248 3.870 4.120 -0.002 0.000 0.247 236 V C 2.244 178.161 176.094 -0.294 0.000 1.051 236 V CA 2.054 64.227 62.300 -0.213 0.000 1.036 236 V CB -0.958 30.631 31.823 -0.390 0.000 0.654 236 V HN 0.614 nan 8.190 nan 0.000 0.451 237 F N 0.237 120.201 119.950 0.023 0.000 2.325 237 F HA -0.074 4.451 4.527 -0.003 0.000 0.299 237 F C 2.458 178.252 175.800 -0.010 0.000 1.090 237 F CA 1.508 59.503 58.000 -0.008 0.000 1.392 237 F CB -0.205 38.788 39.000 -0.012 0.000 1.053 237 F HN 0.191 nan 8.300 nan 0.000 0.521 238 E N 1.017 121.297 120.200 0.133 0.000 2.077 238 E HA -0.259 4.089 4.350 -0.002 0.000 0.193 238 E C 2.446 179.082 176.600 0.060 0.000 0.989 238 E CA 1.086 57.535 56.400 0.082 0.000 0.800 238 E CB -0.114 29.622 29.700 0.061 0.000 0.746 238 E HN 0.336 nan 8.360 nan 0.000 0.452 239 R N 0.205 120.743 120.500 0.064 0.000 2.081 239 R HA -0.158 4.180 4.340 -0.002 0.000 0.235 239 R C 2.594 178.964 176.300 0.116 0.000 1.131 239 R CA 1.314 57.483 56.100 0.114 0.000 0.960 239 R CB -0.290 30.112 30.300 0.169 0.000 0.856 239 R HN 0.278 nan 8.270 nan 0.000 0.436 240 L N 0.525 121.728 121.223 -0.033 0.000 2.093 240 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 240 L C 2.188 178.991 176.870 -0.111 0.000 1.085 240 L CA 2.037 56.659 54.840 -0.363 0.000 0.755 240 L CB -0.529 41.172 42.059 -0.597 0.000 0.904 240 L HN 0.229 nan 8.230 nan 0.000 0.435 241 A N -1.053 121.762 122.820 -0.009 0.000 1.877 241 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 241 A C 2.244 179.842 177.584 0.024 0.000 1.186 241 A CA 1.925 53.975 52.037 0.022 0.000 0.620 241 A CB -1.101 17.927 19.000 0.046 0.000 0.822 241 A HN 0.286 nan 8.150 nan 0.000 0.443 242 V N 0.064 119.998 119.914 0.033 0.000 2.343 242 V HA -0.289 3.829 4.120 -0.002 0.000 0.247 242 V C 2.557 178.676 176.094 0.042 0.000 1.051 242 V CA 2.478 64.799 62.300 0.036 0.000 1.036 242 V CB -0.742 31.106 31.823 0.041 0.000 0.654 242 V HN 0.812 nan 8.190 nan 0.000 0.451 243 E N 0.179 120.411 120.200 0.054 0.000 2.051 243 E HA -0.206 4.143 4.350 -0.002 0.000 0.192 243 E C 2.145 178.769 176.600 0.039 0.000 0.991 243 E CA 1.653 58.091 56.400 0.063 0.000 0.799 243 E CB -0.220 29.550 29.700 0.117 0.000 0.748 243 E HN 0.596 nan 8.360 nan 0.000 0.449 244 I N 0.371 120.955 120.570 0.023 0.000 2.226 244 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 244 I C 2.625 178.764 176.117 0.036 0.000 1.100 244 I CA 1.142 62.461 61.300 0.031 0.000 1.374 244 I CB -0.243 37.777 38.000 0.033 0.000 1.057 244 I HN 0.105 nan 8.210 nan 0.000 0.413 245 R N 0.474 120.993 120.500 0.032 0.000 2.073 245 R HA -0.161 4.177 4.340 -0.002 0.000 0.234 245 R C 2.298 178.618 176.300 0.034 0.000 1.134 245 R CA 1.271 57.390 56.100 0.031 0.000 0.952 245 R CB -0.205 30.111 30.300 0.026 0.000 0.850 245 R HN 0.342 nan 8.270 nan 0.000 0.433 246 E N 0.841 121.062 120.200 0.035 0.000 2.031 246 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 246 E C 2.066 178.691 176.600 0.043 0.000 0.994 246 E CA 1.116 57.538 56.400 0.037 0.000 0.800 246 E CB -0.215 29.509 29.700 0.040 0.000 0.752 246 E HN 0.363 nan 8.360 nan 0.000 0.447 247 L N 1.039 122.288 121.223 0.043 0.000 2.456 247 L HA -0.053 4.286 4.340 -0.002 0.000 0.224 247 L C 2.021 178.920 176.870 0.048 0.000 1.148 247 L CA 0.428 55.294 54.840 0.044 0.000 0.825 247 L CB -0.148 41.928 42.059 0.028 0.000 0.937 247 L HN -0.045 nan 8.230 nan 0.000 0.450 248 S N -1.002 114.727 115.700 0.049 0.000 2.558 248 S HA 0.090 4.559 4.470 -0.002 0.000 0.217 248 S C 0.834 175.466 174.600 0.054 0.000 0.975 248 S CA -0.124 58.111 58.200 0.057 0.000 0.912 248 S CB -0.062 63.170 63.200 0.053 0.000 0.776 248 S HN 0.333 nan 8.310 nan 0.000 0.526 249 R N 2.138 122.666 120.500 0.047 0.000 2.698 249 R HA 0.046 4.385 4.340 -0.002 0.000 0.266 249 R C -1.604 174.725 176.300 0.048 0.000 1.026 249 R CA -1.089 55.036 56.100 0.042 0.000 1.102 249 R CB -0.090 30.232 30.300 0.036 0.000 0.978 249 R HN 0.069 nan 8.270 nan 0.000 0.436 250 P HA -0.164 nan 4.420 nan 0.000 0.218 250 P C 0.009 177.339 177.300 0.050 0.000 1.148 250 P CA 1.421 64.548 63.100 0.045 0.000 0.822 250 P CB 0.269 31.991 31.700 0.035 0.000 0.784 251 E N -1.252 118.976 120.200 0.047 0.000 2.435 251 E HA 0.047 4.396 4.350 -0.002 0.000 0.195 251 E C 1.918 178.564 176.600 0.076 0.000 1.029 251 E CA 0.538 56.971 56.400 0.054 0.000 0.865 251 E CB -0.326 29.395 29.700 0.036 0.000 0.833 251 E HN 0.337 nan 8.360 nan 0.000 0.510 252 I N -1.237 119.377 120.570 0.074 0.000 3.196 252 I HA 0.174 4.342 4.170 -0.002 0.000 0.248 252 I C 1.406 177.569 176.117 0.078 0.000 1.105 252 I CA 0.314 61.668 61.300 0.090 0.000 1.482 252 I CB -0.183 37.870 38.000 0.089 0.000 1.400 252 I HN 0.164 nan 8.210 nan 0.000 0.464 253 G N 2.137 110.980 108.800 0.071 0.000 2.341 253 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.292 253 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.292 253 G C 0.549 175.487 174.900 0.063 0.000 1.021 253 G CA 0.858 46.005 45.100 0.078 0.000 0.905 253 G HN 0.535 nan 8.290 nan 0.000 0.508 254 E N -1.566 118.655 120.200 0.034 0.000 2.102 254 E HA 0.205 4.554 4.350 -0.002 0.000 0.190 254 E C 0.617 177.185 176.600 -0.053 0.000 0.971 254 E CA 0.994 57.385 56.400 -0.015 0.000 0.821 254 E CB 0.536 30.225 29.700 -0.019 0.000 0.777 254 E HN 0.367 nan 8.360 nan 0.000 0.460 255 V N 2.253 122.160 119.914 -0.012 0.000 2.439 255 V HA 0.201 4.319 4.120 -0.002 0.000 0.277 255 V C -0.799 175.326 176.094 0.051 0.000 1.008 255 V CA -0.640 61.657 62.300 -0.005 0.000 0.846 255 V CB 1.710 33.530 31.823 -0.004 0.000 1.031 255 V HN -0.106 nan 8.190 nan 0.000 0.441 256 V N 3.275 123.243 119.914 0.090 0.000 2.384 256 V HA 0.395 4.513 4.120 -0.002 0.000 0.287 256 V C 0.319 176.489 176.094 0.126 0.000 1.020 256 V CA -0.692 61.682 62.300 0.123 0.000 0.850 256 V CB 1.888 33.823 31.823 0.186 0.000 0.987 256 V HN 0.929 nan 8.190 nan 0.000 0.436 257 E N 3.284 123.537 120.200 0.089 0.000 2.220 257 E HA 0.452 4.801 4.350 -0.002 0.000 0.272 257 E C 0.898 177.542 176.600 0.072 0.000 1.099 257 E CA 0.801 57.247 56.400 0.076 0.000 0.907 257 E CB 0.236 29.968 29.700 0.054 0.000 1.022 257 E HN 0.943 nan 8.360 nan 0.000 0.428 258 G N 2.838 111.685 108.800 0.079 0.000 4.073 258 G HA2 0.330 4.288 3.960 -0.002 0.000 0.183 258 G HA3 0.330 4.288 3.960 -0.002 0.000 0.183 258 G C 0.365 175.291 174.900 0.044 0.000 0.873 258 G CA 0.174 45.305 45.100 0.052 0.000 0.937 258 G HN 1.022 nan 8.290 nan 0.000 0.344 270 N N 2.581 121.295 118.700 0.023 0.000 2.455 270 N HA 0.454 5.193 4.740 -0.002 0.000 0.280 270 N C -2.490 173.035 175.510 0.024 0.000 1.055 270 N CA -1.317 51.746 53.050 0.022 0.000 0.961 270 N CB 1.556 40.054 38.487 0.018 0.000 1.121 270 N HN 0.334 nan 8.380 nan 0.000 0.476 271 P HA 0.098 nan 4.420 nan 0.000 0.214 271 P C 0.680 177.990 177.300 0.017 0.000 1.826 271 P CA -0.175 62.940 63.100 0.025 0.000 0.977 271 P CB -0.486 31.231 31.700 0.029 0.000 1.930 272 T N -2.120 112.443 114.554 0.015 0.000 2.867 272 T HA -0.083 4.266 4.350 -0.002 0.000 0.268 272 T C 1.811 176.511 174.700 0.000 0.000 1.057 272 T CA 1.075 63.179 62.100 0.008 0.000 1.136 272 T CB -0.415 68.460 68.868 0.012 0.000 0.874 272 T HN 0.106 nan 8.240 nan 0.000 0.466 273 A N 1.649 124.472 122.820 0.004 0.000 1.897 273 A HA 0.090 4.409 4.320 -0.002 0.000 0.215 273 A C 2.696 180.274 177.584 -0.009 0.000 1.181 273 A CA 1.569 53.603 52.037 -0.006 0.000 0.620 273 A CB -0.995 18.005 19.000 -0.000 0.000 0.821 273 A HN 0.504 nan 8.150 nan 0.000 0.443 274 S N -0.111 115.592 115.700 0.005 0.000 2.382 274 S HA -0.172 4.297 4.470 -0.002 0.000 0.228 274 S C 1.789 176.391 174.600 0.002 0.000 1.027 274 S CA 1.563 59.769 58.200 0.010 0.000 0.991 274 S CB -0.285 62.927 63.200 0.020 0.000 0.823 274 S HN 0.694 nan 8.310 nan 0.000 0.469 275 E N 0.653 120.851 120.200 -0.003 0.000 2.106 275 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 275 E C 2.272 178.853 176.600 -0.031 0.000 0.984 275 E CA 0.674 57.068 56.400 -0.009 0.000 0.806 275 E CB -0.075 29.622 29.700 -0.005 0.000 0.750 275 E HN 0.363 nan 8.360 nan 0.000 0.458 276 R N 0.947 121.417 120.500 -0.050 0.000 2.075 276 R HA -0.101 4.237 4.340 -0.002 0.000 0.232 276 R C 2.226 178.459 176.300 -0.111 0.000 1.126 276 R CA 0.940 56.975 56.100 -0.108 0.000 0.963 276 R CB -0.148 30.077 30.300 -0.126 0.000 0.858 276 R HN 0.114 nan 8.270 nan 0.000 0.435 277 I N 0.375 120.908 120.570 -0.062 0.000 2.127 277 I HA -0.300 3.869 4.170 -0.002 0.000 0.241 277 I C 2.210 178.326 176.117 -0.003 0.000 1.075 277 I CA 1.299 62.581 61.300 -0.030 0.000 1.334 277 I CB -0.186 37.819 38.000 0.009 0.000 1.040 277 I HN 0.056 nan 8.210 nan 0.000 0.405 278 V N -0.327 119.590 119.914 0.005 0.000 2.343 278 V HA -0.314 3.804 4.120 -0.002 0.000 0.247 278 V C 2.558 178.656 176.094 0.007 0.000 1.051 278 V CA 2.193 64.502 62.300 0.017 0.000 1.036 278 V CB -0.673 31.159 31.823 0.015 0.000 0.654 278 V HN 0.440 nan 8.190 nan 0.000 0.451 279 S N -0.388 115.300 115.700 -0.021 0.000 2.370 279 S HA -0.156 4.313 4.470 -0.002 0.000 0.226 279 S C 1.855 176.450 174.600 -0.008 0.000 1.033 279 S CA 1.801 59.985 58.200 -0.026 0.000 1.011 279 S CB -0.293 62.858 63.200 -0.082 0.000 0.852 279 S HN 0.526 nan 8.310 nan 0.000 0.457 280 L N 0.707 121.903 121.223 -0.045 0.000 2.240 280 L HA 0.097 4.436 4.340 -0.002 0.000 0.211 280 L C 2.803 179.737 176.870 0.107 0.000 1.106 280 L CA 0.788 55.638 54.840 0.016 0.000 0.793 280 L CB -0.590 41.427 42.059 -0.070 0.000 0.927 280 L HN 0.353 nan 8.230 nan 0.000 0.446 281 A N 0.497 123.358 122.820 0.068 0.000 1.908 281 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 281 A C 2.397 180.026 177.584 0.075 0.000 1.181 281 A CA 1.519 53.603 52.037 0.078 0.000 0.627 281 A CB -0.442 18.599 19.000 0.068 0.000 0.818 281 A HN 0.311 nan 8.150 nan 0.000 0.445 282 R N -2.267 118.277 120.500 0.073 0.000 2.083 282 R HA -0.184 4.155 4.340 -0.002 0.000 0.237 282 R C 2.170 178.519 176.300 0.082 0.000 1.137 282 R CA 1.850 57.987 56.100 0.061 0.000 0.951 282 R CB -0.587 29.752 30.300 0.065 0.000 0.851 282 R HN 0.674 nan 8.270 nan 0.000 0.434 283 Y N 1.264 121.576 120.300 0.020 0.000 2.128 283 Y HA -0.271 4.278 4.550 -0.002 0.000 0.284 283 Y C 2.191 178.111 175.900 0.034 0.000 1.154 283 Y CA 1.575 59.701 58.100 0.043 0.000 1.149 283 Y CB -0.326 38.186 38.460 0.087 0.000 0.976 283 Y HN -0.214 nan 8.280 nan 0.000 0.505 284 V N 1.737 121.719 119.914 0.113 0.000 2.287 284 V HA -0.369 3.750 4.120 -0.002 0.000 0.248 284 V C 2.367 178.414 176.094 -0.079 0.000 1.053 284 V CA 2.540 64.853 62.300 0.021 0.000 1.027 284 V CB -0.919 30.955 31.823 0.084 0.000 0.646 284 V HN 0.521 nan 8.190 nan 0.000 0.447 285 R N 1.530 121.996 120.500 -0.057 0.000 2.148 285 R HA 0.041 4.380 4.340 -0.002 0.000 0.227 285 R C 2.121 178.344 176.300 -0.129 0.000 1.103 285 R CA 1.382 57.431 56.100 -0.086 0.000 0.983 285 R CB -0.689 29.576 30.300 -0.057 0.000 0.874 285 R HN 0.389 nan 8.270 nan 0.000 0.451 286 A N 1.810 124.532 122.820 -0.163 0.000 2.015 286 A HA 0.043 4.362 4.320 -0.002 0.000 0.219 286 A C 2.156 179.605 177.584 -0.225 0.000 1.163 286 A CA 0.765 52.696 52.037 -0.178 0.000 0.646 286 A CB -0.352 18.516 19.000 -0.221 0.000 0.806 286 A HN 0.303 nan 8.150 nan 0.000 0.448 287 L N 0.312 121.344 121.223 -0.318 0.000 2.362 287 L HA -0.117 4.222 4.340 -0.002 0.000 0.219 287 L C 2.797 179.398 176.870 -0.450 0.000 1.134 287 L CA 1.409 56.022 54.840 -0.378 0.000 0.807 287 L CB -0.801 41.046 42.059 -0.352 0.000 0.927 287 L HN 0.643 nan 8.230 nan 0.000 0.447 288 T N -4.628 109.738 114.554 -0.312 0.000 2.833 288 T HA -0.253 4.095 4.350 -0.002 0.000 0.269 288 T C 1.918 176.516 174.700 -0.170 0.000 1.054 288 T CA 1.021 62.971 62.100 -0.250 0.000 1.135 288 T CB -0.456 68.303 68.868 -0.181 0.000 0.869 288 T HN 0.332 nan 8.240 nan 0.000 0.466 289 H N 0.897 119.846 119.070 -0.201 0.000 2.387 289 H HA -0.018 4.537 4.556 -0.003 0.000 0.299 289 H C 2.334 177.594 175.328 -0.114 0.000 1.099 289 H CA 1.728 57.692 56.048 -0.140 0.000 1.315 289 H CB -0.219 29.458 29.762 -0.142 0.000 1.380 289 H HN 0.311 nan 8.280 nan 0.000 0.513 290 V N 0.798 120.653 119.914 -0.099 0.000 2.295 290 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 290 V C 2.938 178.910 176.094 -0.202 0.000 1.049 290 V CA 1.566 63.781 62.300 -0.141 0.000 1.024 290 V CB -1.127 30.561 31.823 -0.226 0.000 0.648 290 V HN 0.482 nan 8.190 nan 0.000 0.447 291 A N -0.458 122.105 122.820 -0.429 0.000 1.902 291 A HA -0.173 4.145 4.320 -0.002 0.000 0.217 291 A C 2.036 179.513 177.584 -0.178 0.000 1.181 291 A CA 1.787 53.615 52.037 -0.348 0.000 0.623 291 A CB -0.719 17.919 19.000 -0.604 0.000 0.818 291 A HN 0.455 nan 8.150 nan 0.000 0.443 292 F N 0.315 120.114 119.950 -0.252 0.000 2.186 292 F HA -0.092 4.433 4.527 -0.003 0.000 0.299 292 F C 2.456 178.179 175.800 -0.130 0.000 1.090 292 F CA 1.625 59.507 58.000 -0.196 0.000 1.307 292 F CB -0.314 38.513 39.000 -0.289 0.000 1.019 292 F HN 0.311 nan 8.300 nan 0.000 0.489 293 E N -0.125 120.107 120.200 0.054 0.000 2.150 293 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 293 E C 1.626 178.236 176.600 0.016 0.000 0.985 293 E CA 0.922 57.352 56.400 0.050 0.000 0.814 293 E CB -0.276 29.472 29.700 0.079 0.000 0.752 293 E HN 0.363 nan 8.360 nan 0.000 0.466 294 N N 0.518 119.214 118.700 -0.006 0.000 2.520 294 N HA -0.097 4.641 4.740 -0.002 0.000 0.185 294 N C 1.712 177.215 175.510 -0.012 0.000 1.068 294 N CA 0.407 53.453 53.050 -0.006 0.000 0.911 294 N CB -0.042 38.455 38.487 0.017 0.000 0.961 294 N HN 0.021 nan 8.380 nan 0.000 0.446 295 V N 0.989 120.881 119.914 -0.036 0.000 2.427 295 V HA -0.085 4.033 4.120 -0.002 0.000 0.248 295 V C 1.445 177.539 176.094 -0.000 0.000 1.051 295 V CA 1.333 63.610 62.300 -0.037 0.000 1.048 295 V CB -0.784 30.984 31.823 -0.092 0.000 0.666 295 V HN 0.267 nan 8.190 nan 0.000 0.456 296 A N 0.910 123.742 122.820 0.020 0.000 3.029 296 A HA 0.365 4.683 4.320 -0.002 0.000 0.251 296 A C 0.377 178.013 177.584 0.086 0.000 1.749 296 A CA -0.014 52.054 52.037 0.053 0.000 1.386 296 A CB -1.083 17.957 19.000 0.067 0.000 1.043 296 A HN 0.491 nan 8.150 nan 0.000 0.638 297 L N 0.184 121.445 121.223 0.063 0.000 2.452 297 L HA 0.144 4.483 4.340 -0.002 0.000 0.267 297 L C 0.072 177.054 176.870 0.186 0.000 1.188 297 L CA -0.706 54.173 54.840 0.066 0.000 0.821 297 L CB 0.373 42.455 42.059 0.038 0.000 1.102 297 L HN 0.537 nan 8.230 nan 0.000 0.470 298 W N 3.147 124.400 121.300 -0.079 0.000 2.253 298 W HA 0.200 4.860 4.660 -0.001 0.000 0.322 298 W C 1.095 177.544 176.519 -0.116 0.000 1.342 298 W CA -0.332 56.893 57.345 -0.199 0.000 1.218 298 W CB -0.595 28.775 29.460 -0.150 0.000 1.205 298 W HN 0.576 nan 8.180 nan 0.000 0.551 299 H N 1.330 120.515 119.070 0.191 0.000 1.452 299 H HA -0.309 4.245 4.556 -0.002 0.000 0.090 299 H C 0.923 176.308 175.328 0.095 0.000 0.988 299 H CA 1.957 58.069 56.048 0.108 0.000 1.901 299 H CB -1.050 28.770 29.762 0.095 0.000 2.257 299 H HN 0.335 nan 8.280 nan 0.000 0.961 300 E N 2.815 123.160 120.200 0.242 0.000 2.476 300 E HA 0.169 4.518 4.350 -0.002 0.000 0.191 300 E C 0.212 176.881 176.600 0.115 0.000 1.064 300 E CA 0.801 57.283 56.400 0.136 0.000 0.866 300 E CB 0.162 29.918 29.700 0.094 0.000 0.952 300 E HN 0.462 nan 8.360 nan 0.000 0.492 301 R N -1.619 118.964 120.500 0.139 0.000 4.605 301 R HA 0.079 4.418 4.340 -0.002 0.000 0.242 301 R C -2.079 174.281 176.300 0.100 0.000 0.928 301 R CA -0.364 55.796 56.100 0.100 0.000 0.997 301 R CB -0.987 29.353 30.300 0.067 0.000 1.359 301 R HN -0.009 nan 8.270 nan 0.000 0.578 302 D N 0.567 120.980 120.400 0.021 0.000 2.533 302 D HA 0.474 5.113 4.640 -0.002 0.000 0.247 302 D C -0.280 175.975 176.300 -0.075 0.000 1.056 302 D CA -1.031 52.930 54.000 -0.065 0.000 1.054 302 D CB 1.045 41.677 40.800 -0.281 0.000 1.400 302 D HN 0.429 nan 8.370 nan 0.000 0.533 303 L N 0.468 121.636 121.223 -0.091 0.000 2.653 303 L HA 0.195 4.533 4.340 -0.002 0.000 0.231 303 L C 1.659 178.485 176.870 -0.073 0.000 1.153 303 L CA 0.676 55.485 54.840 -0.053 0.000 0.933 303 L CB -0.879 41.161 42.059 -0.031 0.000 1.175 303 L HN 0.760 nan 8.230 nan 0.000 0.473 304 T N -3.253 111.224 114.554 -0.128 0.000 3.051 304 T HA -0.128 4.221 4.350 -0.002 0.000 0.269 304 T C 1.594 176.258 174.700 -0.059 0.000 1.127 304 T CA 1.108 63.139 62.100 -0.115 0.000 1.107 304 T CB -0.628 68.133 68.868 -0.177 0.000 0.898 304 T HN 0.564 nan 8.240 nan 0.000 0.517 305 N N 0.921 119.593 118.700 -0.046 0.000 2.416 305 N HA -0.001 4.737 4.740 -0.002 0.000 0.177 305 N C 1.901 177.403 175.510 -0.014 0.000 1.036 305 N CA 0.923 53.956 53.050 -0.027 0.000 0.901 305 N CB -0.354 38.108 38.487 -0.043 0.000 0.976 305 N HN 0.429 nan 8.380 nan 0.000 0.444 306 S N 0.891 116.591 115.700 0.000 0.000 2.335 306 S HA 0.094 4.563 4.470 -0.002 0.000 0.217 306 S C 2.047 176.675 174.600 0.046 0.000 1.032 306 S CA 1.170 59.390 58.200 0.033 0.000 0.985 306 S CB -0.487 62.734 63.200 0.036 0.000 0.896 306 S HN 0.515 nan 8.310 nan 0.000 0.445 307 A N 2.261 125.102 122.820 0.035 0.000 1.930 307 A HA -0.105 4.213 4.320 -0.002 0.000 0.217 307 A C 1.726 179.345 177.584 0.057 0.000 1.175 307 A CA 1.926 53.990 52.037 0.045 0.000 0.627 307 A CB -1.015 18.004 19.000 0.031 0.000 0.815 307 A HN 0.824 nan 8.150 nan 0.000 0.443 308 N N -0.061 118.677 118.700 0.063 0.000 2.331 308 N HA -0.108 4.630 4.740 -0.002 0.000 0.180 308 N C 1.249 176.835 175.510 0.126 0.000 1.019 308 N CA 1.606 54.725 53.050 0.116 0.000 0.881 308 N CB -0.481 38.084 38.487 0.130 0.000 0.972 308 N HN 0.626 nan 8.380 nan 0.000 0.435 309 E N 0.035 120.232 120.200 -0.004 0.000 2.158 309 E HA 0.051 4.399 4.350 -0.002 0.000 0.191 309 E C 1.860 178.298 176.600 -0.270 0.000 0.982 309 E CA 0.281 56.470 56.400 -0.352 0.000 0.823 309 E CB 0.002 29.439 29.700 -0.438 0.000 0.766 309 E HN 0.367 nan 8.360 nan 0.000 0.468 310 R N 0.263 120.784 120.500 0.035 0.000 2.127 310 R HA -0.131 4.208 4.340 -0.002 0.000 0.238 310 R C 2.213 178.540 176.300 0.046 0.000 1.134 310 R CA 1.032 57.218 56.100 0.143 0.000 0.975 310 R CB -0.081 30.295 30.300 0.127 0.000 0.865 310 R HN 0.069 nan 8.270 nan 0.000 0.447 311 V N 0.411 120.337 119.914 0.020 0.000 2.300 311 V HA -0.189 3.929 4.120 -0.002 0.000 0.241 311 V C 2.145 178.236 176.094 -0.006 0.000 1.034 311 V CA 1.562 63.888 62.300 0.044 0.000 1.021 311 V CB -0.721 31.173 31.823 0.117 0.000 0.662 311 V HN 0.585 nan 8.190 nan 0.000 0.458 312 W N 0.639 121.874 121.300 -0.107 0.000 2.402 312 W HA -0.055 4.604 4.660 -0.003 0.000 0.286 312 W C 1.876 178.246 176.519 -0.247 0.000 1.221 312 W CA 0.972 58.224 57.345 -0.155 0.000 1.257 312 W CB -0.654 28.721 29.460 -0.141 0.000 1.120 312 W HN 0.216 nan 8.180 nan 0.000 0.551 313 I N 1.879 121.834 120.570 -1.026 0.000 2.163 313 I HA -0.188 3.980 4.170 -0.002 0.000 0.240 313 I C -0.416 175.217 176.117 -0.806 0.000 1.081 313 I CA 1.273 61.835 61.300 -1.230 0.000 1.353 313 I CB -2.008 34.998 38.000 -1.658 0.000 1.054 313 I HN -0.160 nan 8.210 nan 0.000 0.407 314 P HA -0.138 nan 4.420 nan 0.000 0.215 314 P C 1.289 178.263 177.300 -0.544 0.000 1.157 314 P CA 1.440 64.008 63.100 -0.887 0.000 0.863 314 P CB -0.035 31.364 31.700 -0.502 0.000 0.787 315 E N -0.258 119.664 120.200 -0.464 0.000 2.072 315 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 315 E C 2.112 178.378 176.600 -0.557 0.000 0.985 315 E CA 1.210 57.136 56.400 -0.791 0.000 0.801 315 E CB -0.576 28.775 29.700 -0.582 0.000 0.750 315 E HN 0.139 nan 8.360 nan 0.000 0.452 316 A N 1.128 123.847 122.820 -0.168 0.000 1.930 316 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 316 A C 2.174 179.736 177.584 -0.036 0.000 1.175 316 A CA 0.928 52.973 52.037 0.013 0.000 0.627 316 A CB -0.513 18.639 19.000 0.252 0.000 0.815 316 A HN 0.122 nan 8.150 nan 0.000 0.443 317 L N -0.878 120.271 121.223 -0.123 0.000 2.093 317 L HA -0.124 4.214 4.340 -0.002 0.000 0.208 317 L C 2.483 179.343 176.870 -0.017 0.000 1.085 317 L CA 0.884 55.694 54.840 -0.051 0.000 0.755 317 L CB -0.357 41.657 42.059 -0.075 0.000 0.904 317 L HN 0.365 nan 8.230 nan 0.000 0.435 318 L N -0.876 120.292 121.223 -0.091 0.000 2.109 318 L HA -0.131 4.208 4.340 -0.002 0.000 0.207 318 L C 2.798 179.733 176.870 0.109 0.000 1.086 318 L CA 0.945 55.805 54.840 0.033 0.000 0.760 318 L CB -0.608 41.489 42.059 0.063 0.000 0.910 318 L HN 0.206 nan 8.230 nan 0.000 0.437 319 A N -0.094 122.759 122.820 0.056 0.000 1.877 319 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 319 A C 2.291 179.931 177.584 0.093 0.000 1.186 319 A CA 1.404 53.556 52.037 0.191 0.000 0.620 319 A CB -0.743 18.398 19.000 0.235 0.000 0.822 319 A HN 0.353 nan 8.150 nan 0.000 0.443 320 L N -0.422 120.839 121.223 0.062 0.000 2.083 320 L HA -0.208 4.130 4.340 -0.002 0.000 0.209 320 L C 2.297 179.167 176.870 -0.000 0.000 1.083 320 L CA 2.427 57.291 54.840 0.039 0.000 0.752 320 L CB -0.471 41.619 42.059 0.051 0.000 0.899 320 L HN 0.525 nan 8.230 nan 0.000 0.433 321 D N -0.222 120.193 120.400 0.025 0.000 2.117 321 D HA -0.290 4.348 4.640 -0.002 0.000 0.197 321 D C 1.998 178.296 176.300 -0.004 0.000 0.987 321 D CA 1.447 55.456 54.000 0.015 0.000 0.829 321 D CB 0.152 40.986 40.800 0.057 0.000 0.961 321 D HN 0.264 nan 8.370 nan 0.000 0.460 322 E N 0.102 120.321 120.200 0.031 0.000 2.085 322 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 322 E C 2.168 178.735 176.600 -0.056 0.000 0.994 322 E CA 1.128 57.536 56.400 0.015 0.000 0.801 322 E CB -0.472 29.256 29.700 0.047 0.000 0.743 322 E HN 0.479 nan 8.360 nan 0.000 0.453 323 I N -0.016 120.508 120.570 -0.076 0.000 2.179 323 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 323 I C 2.339 178.286 176.117 -0.284 0.000 1.088 323 I CA 0.945 62.161 61.300 -0.139 0.000 1.357 323 I CB -0.248 37.701 38.000 -0.085 0.000 1.051 323 I HN 0.166 nan 8.210 nan 0.000 0.409 324 L N -0.069 120.956 121.223 -0.331 0.000 2.012 324 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 324 L C 2.632 179.352 176.870 -0.249 0.000 1.073 324 L CA 1.691 56.275 54.840 -0.427 0.000 0.748 324 L CB -0.965 40.935 42.059 -0.266 0.000 0.891 324 L HN 0.271 nan 8.230 nan 0.000 0.431 325 T N -1.169 113.303 114.554 -0.138 0.000 2.746 325 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 325 T C 2.121 176.775 174.700 -0.076 0.000 1.039 325 T CA 1.676 63.729 62.100 -0.079 0.000 1.142 325 T CB -0.121 68.726 68.868 -0.034 0.000 0.866 325 T HN 0.264 nan 8.240 nan 0.000 0.444 326 S N 1.279 116.927 115.700 -0.087 0.000 2.387 326 S HA 0.077 4.546 4.470 -0.002 0.000 0.226 326 S C 2.574 177.130 174.600 -0.073 0.000 1.026 326 S CA 0.782 58.944 58.200 -0.064 0.000 0.972 326 S CB -0.450 62.714 63.200 -0.060 0.000 0.814 326 S HN 0.575 nan 8.310 nan 0.000 0.477 327 A N 1.543 124.278 122.820 -0.141 0.000 1.930 327 A HA 0.053 4.372 4.320 -0.002 0.000 0.217 327 A C 2.069 179.621 177.584 -0.053 0.000 1.175 327 A CA 0.894 52.870 52.037 -0.102 0.000 0.627 327 A CB -0.691 18.149 19.000 -0.267 0.000 0.815 327 A HN 0.442 nan 8.150 nan 0.000 0.443 328 L N -0.901 120.272 121.223 -0.082 0.000 2.012 328 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 328 L C 2.801 179.663 176.870 -0.014 0.000 1.073 328 L CA 2.158 56.977 54.840 -0.036 0.000 0.748 328 L CB -0.398 41.636 42.059 -0.042 0.000 0.891 328 L HN 0.514 nan 8.230 nan 0.000 0.431 329 R N -0.825 119.666 120.500 -0.016 0.000 2.073 329 R HA -0.163 4.176 4.340 -0.002 0.000 0.234 329 R C 2.148 178.454 176.300 0.011 0.000 1.134 329 R CA 1.790 57.889 56.100 -0.001 0.000 0.952 329 R CB -0.258 30.040 30.300 -0.003 0.000 0.850 329 R HN 0.215 nan 8.270 nan 0.000 0.433 330 V N 1.172 121.091 119.914 0.009 0.000 2.287 330 V HA -0.271 3.847 4.120 -0.002 0.000 0.248 330 V C 2.331 178.445 176.094 0.033 0.000 1.053 330 V CA 1.904 64.219 62.300 0.025 0.000 1.027 330 V CB -0.401 31.439 31.823 0.027 0.000 0.646 330 V HN 0.353 nan 8.190 nan 0.000 0.447 331 L N -0.695 120.542 121.223 0.023 0.000 2.083 331 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 331 L C 2.514 179.389 176.870 0.008 0.000 1.083 331 L CA 1.631 56.477 54.840 0.009 0.000 0.752 331 L CB -0.538 41.509 42.059 -0.020 0.000 0.899 331 L HN 0.266 nan 8.230 nan 0.000 0.433 332 K N -0.299 120.109 120.400 0.013 0.000 2.283 332 K HA -0.064 4.254 4.320 -0.002 0.000 0.202 332 K C 1.266 177.891 176.600 0.041 0.000 1.048 332 K CA 0.829 57.129 56.287 0.020 0.000 0.948 332 K CB 0.029 32.539 32.500 0.016 0.000 0.742 332 K HN 0.329 nan 8.250 nan 0.000 0.458 333 N N 0.619 119.348 118.700 0.049 0.000 2.205 333 N HA 0.013 4.752 4.740 -0.002 0.000 0.201 333 N C -0.109 175.457 175.510 0.094 0.000 1.128 333 N CA 0.113 53.203 53.050 0.066 0.000 0.867 333 N CB 0.747 39.264 38.487 0.051 0.000 0.996 333 N HN -0.046 nan 8.380 nan 0.000 0.503 334 V N 0.064 120.034 119.914 0.093 0.000 2.872 334 V HA 0.040 4.158 4.120 -0.002 0.000 0.307 334 V C 0.010 176.208 176.094 0.172 0.000 1.072 334 V CA -0.492 61.879 62.300 0.118 0.000 1.148 334 V CB -0.030 31.856 31.823 0.105 0.000 0.954 334 V HN 0.101 nan 8.190 nan 0.000 0.490 335 Y N 4.242 124.574 120.300 0.052 0.000 2.367 335 Y HA 0.612 5.161 4.550 -0.002 0.000 0.342 335 Y C 0.005 175.933 175.900 0.047 0.000 0.979 335 Y CA -1.461 56.670 58.100 0.052 0.000 1.161 335 Y CB 0.874 39.360 38.460 0.043 0.000 1.155 335 Y HN 0.658 nan 8.280 nan 0.000 0.503 336 I N 6.528 126.788 120.570 -0.517 0.000 2.291 336 I HA 0.089 4.257 4.170 -0.002 0.000 0.292 336 I C -0.086 175.564 176.117 -0.779 0.000 1.064 336 I CA -0.122 60.890 61.300 -0.480 0.000 1.269 336 I CB 0.427 38.232 38.000 -0.324 0.000 1.418 336 I HN 0.547 nan 8.210 nan 0.000 0.485 337 D N 7.102 127.139 120.400 -0.605 0.000 2.483 337 D HA 0.051 4.689 4.640 -0.002 0.000 0.220 337 D C 1.053 177.257 176.300 -0.161 0.000 1.173 337 D CA 0.125 53.894 54.000 -0.384 0.000 0.964 337 D CB 0.610 41.376 40.800 -0.056 0.000 1.046 337 D HN 0.535 nan 8.370 nan 0.000 0.517 338 E N 1.680 121.804 120.200 -0.128 0.000 2.110 338 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 338 E C 1.902 178.501 176.600 -0.001 0.000 0.988 338 E CA 1.312 57.686 56.400 -0.042 0.000 0.804 338 E CB 0.285 29.994 29.700 0.013 0.000 0.745 338 E HN 0.654 nan 8.360 nan 0.000 0.458 339 E N 1.885 122.097 120.200 0.021 0.000 2.077 339 E HA -0.182 4.166 4.350 -0.002 0.000 0.193 339 E C 1.872 178.491 176.600 0.031 0.000 0.989 339 E CA 1.181 57.603 56.400 0.037 0.000 0.800 339 E CB -0.583 29.152 29.700 0.058 0.000 0.746 339 E HN 0.181 nan 8.360 nan 0.000 0.452 340 R N -0.577 119.942 120.500 0.032 0.000 2.090 340 R HA 0.127 4.465 4.340 -0.002 0.000 0.228 340 R C 2.609 178.916 176.300 0.011 0.000 1.110 340 R CA 1.180 57.300 56.100 0.035 0.000 0.973 340 R CB -0.432 29.899 30.300 0.052 0.000 0.869 340 R HN 0.433 nan 8.270 nan 0.000 0.440 341 I N 0.497 121.060 120.570 -0.011 0.000 2.151 341 I HA -0.309 3.859 4.170 -0.002 0.000 0.243 341 I C 2.147 178.250 176.117 -0.023 0.000 1.080 341 I CA 1.568 62.852 61.300 -0.026 0.000 1.339 341 I CB -0.445 37.527 38.000 -0.046 0.000 1.039 341 I HN 0.171 nan 8.210 nan 0.000 0.409 342 T N -0.135 114.416 114.554 -0.004 0.000 2.737 342 T HA -0.179 4.170 4.350 -0.002 0.000 0.265 342 T C 1.768 176.465 174.700 -0.005 0.000 1.038 342 T CA 1.322 63.425 62.100 0.005 0.000 1.144 342 T CB -0.236 68.646 68.868 0.022 0.000 0.866 342 T HN 0.376 nan 8.240 nan 0.000 0.434 343 E N 1.012 121.214 120.200 0.005 0.000 2.049 343 E HA -0.190 4.159 4.350 -0.002 0.000 0.198 343 E C 2.294 178.878 176.600 -0.027 0.000 1.007 343 E CA 1.243 57.647 56.400 0.007 0.000 0.809 343 E CB -0.153 29.565 29.700 0.029 0.000 0.749 343 E HN 0.352 nan 8.360 nan 0.000 0.450 344 N N 0.682 119.357 118.700 -0.042 0.000 2.166 344 N HA -0.157 4.582 4.740 -0.002 0.000 0.186 344 N C 1.830 177.145 175.510 -0.325 0.000 1.019 344 N CA 0.661 53.642 53.050 -0.117 0.000 0.856 344 N CB -0.323 38.135 38.487 -0.047 0.000 0.993 344 N HN 0.103 nan 8.380 nan 0.000 0.426 345 L N 1.477 122.565 121.223 -0.225 0.000 2.056 345 L HA -0.062 4.277 4.340 -0.002 0.000 0.207 345 L C 2.016 178.769 176.870 -0.195 0.000 1.078 345 L CA 1.612 56.303 54.840 -0.249 0.000 0.749 345 L CB -0.605 41.386 42.059 -0.113 0.000 0.901 345 L HN 0.020 nan 8.230 nan 0.000 0.433 346 Q N -0.244 119.499 119.800 -0.095 0.000 2.084 346 Q HA -0.212 4.126 4.340 -0.002 0.000 0.202 346 Q C 2.466 178.432 176.000 -0.055 0.000 0.978 346 Q CA 1.637 57.418 55.803 -0.038 0.000 0.844 346 Q CB -0.577 28.167 28.738 0.010 0.000 0.898 346 Q HN 0.450 nan 8.270 nan 0.000 0.426 347 K N 0.381 120.730 120.400 -0.084 0.000 2.097 347 K HA -0.029 4.289 4.320 -0.002 0.000 0.206 347 K C 2.055 178.605 176.600 -0.083 0.000 1.049 347 K CA 1.020 57.293 56.287 -0.023 0.000 0.933 347 K CB -0.478 32.020 32.500 -0.004 0.000 0.717 347 K HN 0.412 nan 8.250 nan 0.000 0.442 348 A N 0.105 122.622 122.820 -0.504 0.000 2.016 348 A HA 0.177 4.496 4.320 -0.002 0.000 0.217 348 A C 2.150 179.717 177.584 -0.028 0.000 1.162 348 A CA 1.024 52.761 52.037 -0.500 0.000 0.662 348 A CB -0.399 17.895 19.000 -1.178 0.000 0.812 348 A HN 0.412 nan 8.150 nan 0.000 0.450 349 L N -0.213 120.941 121.223 -0.116 0.000 2.010 349 L HA -0.222 4.116 4.340 -0.002 0.000 0.219 349 L C -0.441 176.381 176.870 -0.080 0.000 1.077 349 L CA 2.180 56.952 54.840 -0.112 0.000 0.773 349 L CB -1.413 40.571 42.059 -0.125 0.000 0.892 349 L HN 0.234 nan 8.230 nan 0.000 0.436 350 P HA -0.209 nan 4.420 nan 0.000 0.217 350 P C 0.933 178.082 177.300 -0.252 0.000 1.148 350 P CA 1.657 64.620 63.100 -0.228 0.000 0.828 350 P CB -0.073 31.358 31.700 -0.448 0.000 0.783 351 Y N -1.231 119.107 120.300 0.062 0.000 2.490 351 Y HA 0.134 4.683 4.550 -0.002 0.000 0.285 351 Y C 1.963 177.915 175.900 0.086 0.000 1.117 351 Y CA 0.188 58.349 58.100 0.100 0.000 1.262 351 Y CB -0.429 38.145 38.460 0.191 0.000 1.043 351 Y HN -0.030 nan 8.280 nan 0.000 0.553 352 I N -2.868 117.811 120.570 0.182 0.000 3.974 352 I HA 0.237 4.405 4.170 -0.002 0.000 0.334 352 I C 0.125 176.290 176.117 0.081 0.000 1.437 352 I CA 0.381 61.758 61.300 0.127 0.000 1.113 352 I CB -0.013 38.033 38.000 0.076 0.000 1.063 352 I HN 0.046 nan 8.210 nan 0.000 0.400 353 L N 0.522 121.787 121.223 0.070 0.000 3.014 353 L HA 0.257 4.596 4.340 -0.002 0.000 0.263 353 L C 1.693 178.575 176.870 0.019 0.000 1.207 353 L CA 0.014 54.910 54.840 0.095 0.000 1.017 353 L CB 0.251 42.259 42.059 -0.084 0.000 1.360 353 L HN 0.099 nan 8.230 nan 0.000 0.560 354 T N -0.365 114.231 114.554 0.071 0.000 2.737 354 T HA -0.240 4.109 4.350 -0.002 0.000 0.269 354 T C 1.739 176.441 174.700 0.003 0.000 1.040 354 T CA 1.574 63.737 62.100 0.105 0.000 1.142 354 T CB 0.006 68.935 68.868 0.101 0.000 0.861 354 T HN 0.377 nan 8.240 nan 0.000 0.456 355 E N -0.030 120.113 120.200 -0.096 0.000 2.153 355 E HA -0.108 4.241 4.350 -0.002 0.000 0.194 355 E C 1.720 178.118 176.600 -0.337 0.000 0.988 355 E CA 0.887 57.148 56.400 -0.231 0.000 0.811 355 E CB -0.149 29.326 29.700 -0.376 0.000 0.746 355 E HN 0.573 nan 8.360 nan 0.000 0.466 356 F N 0.335 120.156 119.950 -0.215 0.000 2.146 356 F HA -0.165 4.361 4.527 -0.002 0.000 0.298 356 F C 2.540 178.223 175.800 -0.194 0.000 1.096 356 F CA 1.222 59.080 58.000 -0.237 0.000 1.275 356 F CB -0.353 38.447 39.000 -0.334 0.000 1.008 356 F HN 0.130 nan 8.300 nan 0.000 0.480 357 H N -0.586 118.561 119.070 0.129 0.000 2.389 357 H HA -0.133 4.421 4.556 -0.002 0.000 0.299 357 H C 2.269 177.610 175.328 0.022 0.000 1.081 357 H CA 1.524 57.607 56.048 0.058 0.000 1.345 357 H CB -0.820 28.963 29.762 0.036 0.000 1.393 357 H HN 0.304 nan 8.280 nan 0.000 0.520 358 M N 0.949 120.613 119.600 0.106 0.000 2.086 358 M HA -0.185 4.293 4.480 -0.002 0.000 0.261 358 M C 1.526 177.833 176.300 0.011 0.000 1.067 358 M CA 1.674 56.998 55.300 0.040 0.000 1.116 358 M CB -0.125 32.475 32.600 0.000 0.000 1.348 358 M HN 0.226 nan 8.290 nan 0.000 0.407 359 N N -0.470 118.217 118.700 -0.022 0.000 2.223 359 N HA -0.151 4.588 4.740 -0.002 0.000 0.185 359 N C 1.647 177.164 175.510 0.011 0.000 1.016 359 N CA 1.119 54.153 53.050 -0.028 0.000 0.863 359 N CB -0.079 38.362 38.487 -0.077 0.000 0.983 359 N HN 0.403 nan 8.380 nan 0.000 0.429 360 R N 0.451 120.977 120.500 0.044 0.000 2.090 360 R HA 0.049 4.387 4.340 -0.002 0.000 0.228 360 R C 2.077 178.400 176.300 0.038 0.000 1.110 360 R CA 0.960 57.090 56.100 0.050 0.000 0.973 360 R CB -0.142 30.204 30.300 0.078 0.000 0.869 360 R HN 0.286 nan 8.270 nan 0.000 0.440 361 M N 0.236 119.860 119.600 0.040 0.000 2.159 361 M HA -0.139 4.340 4.480 -0.002 0.000 0.263 361 M C 2.123 178.433 176.300 0.015 0.000 1.063 361 M CA 1.636 56.951 55.300 0.026 0.000 1.110 361 M CB -0.263 32.352 32.600 0.026 0.000 1.374 361 M HN 0.099 nan 8.290 nan 0.000 0.411 362 I N 0.254 120.831 120.570 0.011 0.000 2.142 362 I HA -0.302 3.866 4.170 -0.002 0.000 0.240 362 I C 2.303 178.423 176.117 0.006 0.000 1.078 362 I CA 1.484 62.787 61.300 0.004 0.000 1.343 362 I CB -0.473 37.526 38.000 -0.003 0.000 1.046 362 I HN 0.225 nan 8.210 nan 0.000 0.405 363 K N 0.749 121.154 120.400 0.009 0.000 2.113 363 K HA -0.217 4.101 4.320 -0.002 0.000 0.208 363 K C 1.769 178.375 176.600 0.010 0.000 1.047 363 K CA 1.563 57.856 56.287 0.009 0.000 0.928 363 K CB -0.216 32.292 32.500 0.013 0.000 0.716 363 K HN 0.407 nan 8.250 nan 0.000 0.446 364 E N -0.980 119.227 120.200 0.012 0.000 2.511 364 E HA -0.025 4.324 4.350 -0.002 0.000 0.196 364 E C 1.091 177.695 176.600 0.007 0.000 1.066 364 E CA 0.396 56.801 56.400 0.010 0.000 0.871 364 E CB 0.451 30.158 29.700 0.012 0.000 0.863 364 E HN 0.533 nan 8.360 nan 0.000 0.520 365 G N 0.816 109.619 108.800 0.006 0.000 3.180 365 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.197 365 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.197 365 G C 0.448 175.350 174.900 0.003 0.000 1.149 365 G CA -0.402 44.701 45.100 0.004 0.000 0.847 365 G HN 0.428 nan 8.290 nan 0.000 0.469 366 A N 1.184 124.006 122.820 0.004 0.000 2.613 366 A HA 0.492 4.810 4.320 -0.002 0.000 0.230 366 A C 1.232 178.817 177.584 0.002 0.000 1.051 366 A CA 1.332 53.371 52.037 0.003 0.000 0.754 366 A CB -0.104 18.899 19.000 0.005 0.000 0.979 366 A HN 2.093 nan 8.150 nan 0.000 0.510 367 S N 1.692 117.392 115.700 0.001 0.000 2.608 367 S HA 0.272 4.741 4.470 -0.002 0.000 0.261 367 S C 1.219 175.818 174.600 -0.001 0.000 1.314 367 S CA 0.135 58.335 58.200 -0.000 0.000 0.992 367 S CB 0.826 64.025 63.200 -0.001 0.000 0.935 367 S HN 0.820 nan 8.310 nan 0.000 0.564 368 R N 0.565 121.064 120.500 -0.003 0.000 2.083 368 R HA -0.123 4.216 4.340 -0.002 0.000 0.237 368 R C 2.427 178.724 176.300 -0.004 0.000 1.137 368 R CA 1.524 57.621 56.100 -0.005 0.000 0.951 368 R CB -1.134 29.161 30.300 -0.008 0.000 0.851 368 R HN 0.862 nan 8.270 nan 0.000 0.434 369 A N 0.612 123.430 122.820 -0.003 0.000 1.978 369 A HA -0.208 4.110 4.320 -0.002 0.000 0.220 369 A C 1.858 179.442 177.584 -0.000 0.000 1.170 369 A CA 1.790 53.826 52.037 -0.002 0.000 0.636 369 A CB -0.340 18.659 19.000 -0.002 0.000 0.810 369 A HN 0.508 nan 8.150 nan 0.000 0.448 370 E N -0.516 119.684 120.200 0.000 0.000 2.051 370 E HA 0.083 4.431 4.350 -0.002 0.000 0.189 370 E C 2.323 178.925 176.600 0.004 0.000 0.979 370 E CA 0.816 57.217 56.400 0.002 0.000 0.803 370 E CB -0.272 29.428 29.700 0.002 0.000 0.761 370 E HN 0.573 nan 8.360 nan 0.000 0.451 371 A N 0.635 123.458 122.820 0.005 0.000 1.933 371 A HA -0.230 4.088 4.320 -0.002 0.000 0.218 371 A C 2.567 180.158 177.584 0.012 0.000 1.175 371 A CA 1.950 53.993 52.037 0.010 0.000 0.628 371 A CB -1.491 17.515 19.000 0.010 0.000 0.814 371 A HN 0.500 nan 8.150 nan 0.000 0.444 372 Y N -1.424 118.879 120.300 0.005 0.000 2.128 372 Y HA -0.083 4.465 4.550 -0.002 0.000 0.284 372 Y C 2.916 178.822 175.900 0.010 0.000 1.154 372 Y CA 3.043 61.146 58.100 0.005 0.000 1.149 372 Y CB -1.425 37.035 38.460 -0.000 0.000 0.976 372 Y HN 0.630 nan 8.280 nan 0.000 0.505 373 K N 0.726 121.131 120.400 0.007 0.000 2.009 373 K HA -0.208 4.111 4.320 -0.002 0.000 0.210 373 K C 2.021 178.626 176.600 0.008 0.000 1.049 373 K CA 1.831 58.122 56.287 0.006 0.000 0.929 373 K CB -0.950 31.552 32.500 0.003 0.000 0.714 373 K HN 0.769 nan 8.250 nan 0.000 0.440 374 K N -0.237 120.168 120.400 0.008 0.000 2.167 374 K HA 0.171 4.489 4.320 -0.002 0.000 0.203 374 K C 2.559 179.166 176.600 0.012 0.000 1.052 374 K CA 0.833 57.123 56.287 0.005 0.000 0.956 374 K CB 0.001 32.502 32.500 0.002 0.000 0.735 374 K HN 0.358 nan 8.250 nan 0.000 0.451 375 A N 2.016 124.853 122.820 0.027 0.000 2.016 375 A HA -0.117 4.201 4.320 -0.002 0.000 0.217 375 A C 2.354 179.971 177.584 0.054 0.000 1.162 375 A CA 1.768 53.838 52.037 0.054 0.000 0.662 375 A CB -0.646 18.406 19.000 0.088 0.000 0.812 375 A HN 0.290 nan 8.150 nan 0.000 0.450 376 K N -0.804 119.619 120.400 0.037 0.000 2.059 376 K HA -0.188 4.130 4.320 -0.002 0.000 0.212 376 K C 1.928 178.552 176.600 0.040 0.000 1.050 376 K CA 2.644 58.953 56.287 0.037 0.000 0.927 376 K CB -1.628 30.887 32.500 0.024 0.000 0.714 376 K HN 0.862 nan 8.250 nan 0.000 0.447 377 E N 0.009 120.224 120.200 0.024 0.000 2.478 377 E HA 0.355 4.703 4.350 -0.002 0.000 0.194 377 E C 0.795 177.396 176.600 0.001 0.000 1.045 377 E CA 0.412 56.822 56.400 0.018 0.000 0.868 377 E CB -0.265 29.440 29.700 0.008 0.000 0.885 377 E HN 0.437 nan 8.360 nan 0.000 0.505 378 V N 2.342 122.255 119.914 -0.003 0.000 2.555 378 V HA 0.196 4.315 4.120 -0.002 0.000 0.286 378 V C 0.233 176.300 176.094 -0.045 0.000 1.044 378 V CA -0.341 61.931 62.300 -0.047 0.000 1.026 378 V CB 1.221 32.982 31.823 -0.103 0.000 0.981 378 V HN 0.310 nan 8.190 nan 0.000 0.480 379 K N 4.323 124.665 120.400 -0.095 0.000 2.292 379 K HA 0.739 5.057 4.320 -0.002 0.000 0.270 379 K C -0.426 176.098 176.600 -0.127 0.000 1.062 379 K CA -0.160 56.049 56.287 -0.130 0.000 0.916 379 K CB 1.631 34.012 32.500 -0.198 0.000 1.166 379 K HN 0.810 nan 8.250 nan 0.000 0.458 380 A N 3.384 126.153 122.820 -0.086 0.000 2.491 380 A HA 0.312 4.630 4.320 -0.002 0.000 0.293 380 A C -1.424 176.183 177.584 0.038 0.000 1.047 380 A CA -0.798 51.171 52.037 -0.114 0.000 0.735 380 A CB 0.968 19.754 19.000 -0.357 0.000 1.281 380 A HN 0.567 nan 8.150 nan 0.000 0.398 381 L N 1.568 122.761 121.223 -0.050 0.000 2.439 381 L HA 0.759 5.098 4.340 -0.002 0.000 0.269 381 L C 0.583 177.362 176.870 -0.152 0.000 1.179 381 L CA 1.281 56.033 54.840 -0.146 0.000 0.828 381 L CB 1.318 43.295 42.059 -0.136 0.000 1.106 381 L HN 0.930 nan 8.230 nan 0.000 0.467 382 T N 3.051 117.361 114.554 -0.407 0.000 3.047 382 T HA 0.395 4.743 4.350 -0.002 0.000 0.340 382 T C -0.347 173.915 174.700 -0.729 0.000 1.421 382 T CA -0.399 61.485 62.100 -0.361 0.000 1.090 382 T CB 0.238 69.008 68.868 -0.163 0.000 1.292 382 T HN 0.289 nan 8.240 nan 0.000 0.480 383 F N 1.923 121.683 119.950 -0.316 0.000 2.668 383 F HA 0.252 4.778 4.527 -0.002 0.000 0.301 383 F C 2.044 177.369 175.800 -0.793 0.000 1.106 383 F CA -0.412 57.209 58.000 -0.630 0.000 1.289 383 F CB 0.551 39.252 39.000 -0.498 0.000 1.006 383 F HN 0.789 nan 8.300 nan 0.000 0.535 384 E N 0.475 120.380 120.200 -0.492 0.000 2.333 384 E HA -0.277 4.071 4.350 -0.002 0.000 0.198 384 E C 1.564 177.832 176.600 -0.554 0.000 1.007 384 E CA 1.703 57.857 56.400 -0.409 0.000 0.845 384 E CB -0.731 28.842 29.700 -0.212 0.000 0.766 384 E HN 0.713 nan 8.360 nan 0.000 0.507 385 Y N 0.694 120.472 120.300 -0.871 0.000 2.421 385 Y HA 0.018 4.567 4.550 -0.002 0.000 0.292 385 Y C 1.659 176.928 175.900 -1.052 0.000 1.136 385 Y CA 0.746 58.333 58.100 -0.855 0.000 1.255 385 Y CB -0.468 37.400 38.460 -0.986 0.000 0.991 385 Y HN -0.049 nan 8.280 nan 0.000 0.552 386 Q N 0.640 119.616 119.800 -1.373 0.000 2.515 386 Q HA -0.033 4.306 4.340 -0.002 0.000 0.212 386 Q C 1.160 176.838 176.000 -0.536 0.000 0.970 386 Q CA 0.278 55.365 55.803 -1.194 0.000 0.941 386 Q CB 0.052 28.334 28.738 -0.760 0.000 0.998 386 Q HN 0.352 nan 8.270 nan 0.000 0.518 387 K N 0.171 120.372 120.400 -0.332 0.000 2.444 387 K HA -0.002 4.316 4.320 -0.002 0.000 0.193 387 K C -0.012 176.680 176.600 0.153 0.000 1.024 387 K CA -0.017 56.242 56.287 -0.046 0.000 1.077 387 K CB 0.004 32.479 32.500 -0.042 0.000 0.833 387 K HN 0.233 nan 8.250 nan 0.000 0.517 388 W N 2.993 124.305 121.300 0.020 0.000 2.187 388 W HA 0.122 4.781 4.660 -0.002 0.000 0.348 388 W C -1.787 174.741 176.519 0.014 0.000 1.282 388 W CA -2.140 55.223 57.345 0.030 0.000 1.271 388 W CB -1.048 28.429 29.460 0.028 0.000 1.170 388 W HN -0.088 nan 8.180 nan 0.000 0.583 389 P HA -0.015 nan 4.420 nan 0.000 0.244 389 P C 0.977 178.266 177.300 -0.018 0.000 1.632 389 P CA 0.156 63.315 63.100 0.098 0.000 0.944 389 P CB -0.398 31.349 31.700 0.079 0.000 1.569 390 V N -1.887 117.897 119.914 -0.216 0.000 2.490 390 V HA -0.206 3.913 4.120 -0.002 0.000 0.250 390 V C 1.999 178.004 176.094 -0.149 0.000 1.061 390 V CA 1.357 63.456 62.300 -0.336 0.000 1.064 390 V CB -1.296 30.022 31.823 -0.842 0.000 0.670 390 V HN 0.067 nan 8.190 nan 0.000 0.461 391 E N 0.245 120.377 120.200 -0.114 0.000 2.110 391 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 391 E C 2.471 179.055 176.600 -0.027 0.000 0.988 391 E CA 1.188 57.560 56.400 -0.047 0.000 0.804 391 E CB -0.185 29.504 29.700 -0.018 0.000 0.745 391 E HN 0.543 nan 8.360 nan 0.000 0.458 392 R N 0.555 121.045 120.500 -0.017 0.000 2.075 392 R HA -0.074 4.264 4.340 -0.002 0.000 0.232 392 R C 2.522 178.809 176.300 -0.022 0.000 1.126 392 R CA 0.765 56.856 56.100 -0.015 0.000 0.963 392 R CB -0.606 29.693 30.300 -0.003 0.000 0.858 392 R HN 0.238 nan 8.270 nan 0.000 0.435 393 L N 0.520 121.742 121.223 -0.003 0.000 2.012 393 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 393 L C 2.554 179.406 176.870 -0.029 0.000 1.073 393 L CA 1.366 56.209 54.840 0.005 0.000 0.748 393 L CB -0.530 41.593 42.059 0.106 0.000 0.891 393 L HN 0.129 nan 8.230 nan 0.000 0.431 394 I N -0.216 120.348 120.570 -0.010 0.000 2.127 394 I HA -0.314 3.854 4.170 -0.002 0.000 0.241 394 I C 2.679 178.743 176.117 -0.088 0.000 1.075 394 I CA 1.486 62.759 61.300 -0.046 0.000 1.334 394 I CB -0.238 37.752 38.000 -0.016 0.000 1.040 394 I HN 0.287 nan 8.210 nan 0.000 0.405 395 E N 1.387 121.544 120.200 -0.071 0.000 2.070 395 E HA -0.268 4.080 4.350 -0.002 0.000 0.197 395 E C 1.689 178.231 176.600 -0.097 0.000 1.004 395 E CA 1.939 58.290 56.400 -0.082 0.000 0.805 395 E CB -0.148 29.519 29.700 -0.055 0.000 0.744 395 E HN 0.381 nan 8.360 nan 0.000 0.451 396 D N -0.141 120.205 120.400 -0.089 0.000 2.117 396 D HA -0.128 4.511 4.640 -0.002 0.000 0.197 396 D C 1.831 178.049 176.300 -0.137 0.000 0.987 396 D CA 1.659 55.597 54.000 -0.104 0.000 0.829 396 D CB -0.622 40.117 40.800 -0.103 0.000 0.961 396 D HN 0.340 nan 8.370 nan 0.000 0.460 397 A N 0.821 123.552 122.820 -0.149 0.000 1.883 397 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 397 A C 2.325 179.839 177.584 -0.116 0.000 1.186 397 A CA 1.028 52.987 52.037 -0.130 0.000 0.624 397 A CB -0.796 18.142 19.000 -0.103 0.000 0.822 397 A HN 0.243 nan 8.150 nan 0.000 0.444 398 L N 0.590 121.644 121.223 -0.282 0.000 2.376 398 L HA -0.071 4.267 4.340 -0.002 0.000 0.219 398 L C 2.522 179.240 176.870 -0.253 0.000 1.133 398 L CA 1.133 55.643 54.840 -0.550 0.000 0.816 398 L CB -0.397 41.371 42.059 -0.486 0.000 0.933 398 L HN 0.587 nan 8.230 nan 0.000 0.449 399 S N -0.433 115.189 115.700 -0.130 0.000 2.561 399 S HA 0.079 4.547 4.470 -0.002 0.000 0.225 399 S C 0.824 175.414 174.600 -0.016 0.000 0.977 399 S CA -0.236 57.927 58.200 -0.061 0.000 0.926 399 S CB -0.447 62.715 63.200 -0.064 0.000 0.769 399 S HN 0.242 nan 8.310 nan 0.000 0.533 400 L N 1.752 122.976 121.223 0.002 0.000 2.461 400 L HA 0.452 4.791 4.340 -0.002 0.000 0.272 400 L C 0.774 177.729 176.870 0.142 0.000 1.197 400 L CA -0.145 54.660 54.840 -0.058 0.000 0.836 400 L CB 0.253 42.080 42.059 -0.387 0.000 1.105 400 L HN 0.315 nan 8.230 nan 0.000 0.477 401 K N 4.175 124.665 120.400 0.150 0.000 2.130 401 K HA 0.720 5.038 4.320 -0.002 0.000 0.268 401 K C -0.810 175.947 176.600 0.260 0.000 0.983 401 K CA -0.475 55.933 56.287 0.201 0.000 0.893 401 K CB 1.010 33.599 32.500 0.149 0.000 1.066 401 K HN 0.538 nan 8.250 nan 0.000 0.450 402 L N 1.336 122.667 121.223 0.179 0.000 2.330 402 L HA 0.438 4.777 4.340 -0.002 0.000 0.271 402 L C 0.539 177.448 176.870 0.066 0.000 1.013 402 L CA -0.979 53.926 54.840 0.108 0.000 0.816 402 L CB 1.756 43.827 42.059 0.020 0.000 1.287 402 L HN 1.027 nan 8.230 nan 0.000 0.435 403 c N 0.000 118.617 118.600 0.028 0.000 2.653 403 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 403 c CA 0.000 56.340 56.329 0.018 0.000 1.963 403 c CB 0.000 42.522 42.510 0.019 0.000 2.134 403 c HN 0.000 nan 8.230 nan 0.000 0.568