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 3ebl_1_A DATA FIRST_RESID 15 DATA SEQUENCE VVPLHTWVLI SNFKLSYNIL RRADGTFERD LGEYLDRRVP ANARPLEGVS DATA SEQUENCE SFDHIIDQSV GLEVRIYRAA XXXXXXXXXX XXXXXXLEFL TDAPAAEPFP DATA SEQUENCE VIIFFHGGSF VHSSASSTIY DSLCRRFVKL SKGVVVSVNY RRAPEHRYPC DATA SEQUENCE AYDDGWTALK WVMSQPFMRS GGDAQARVFL SGDSSGGNIA HHVAVRAADE DATA SEQUENCE GVKVCGNILL NAMFGGTERT ESERRLDGKY FVTLQDRDWY WKAYLPEDAD DATA SEQUENCE RDHPACNPFG PNGRRLGGLP FAKSLIIVSG LDLTCDRQLA YADALREDGH DATA SEQUENCE HVKVVQCENA TVGFYLLPNT VHYHEVMEEI SDFLNANLY 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.162 176.094 0.113 0.000 1.182 15 V CA 0.000 62.354 62.300 0.089 0.000 1.235 15 V CB 0.000 31.854 31.823 0.052 0.000 1.184 16 V N 5.837 125.859 119.914 0.180 0.000 2.465 16 V HA 0.420 4.539 4.120 -0.001 0.000 0.279 16 V C -2.011 174.212 176.094 0.215 0.000 1.045 16 V CA -1.590 60.862 62.300 0.254 0.000 0.938 16 V CB 1.458 33.565 31.823 0.474 0.000 0.986 16 V HN 0.800 nan 8.190 nan 0.000 0.467 17 P HA 0.017 nan 4.420 nan 0.000 0.266 17 P C 0.688 178.117 177.300 0.215 0.000 1.193 17 P CA -0.241 62.954 63.100 0.158 0.000 0.770 17 P CB 0.589 32.369 31.700 0.134 0.000 0.836 18 L N 2.988 124.308 121.223 0.161 0.000 2.042 18 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 18 L C 2.200 179.224 176.870 0.257 0.000 1.076 18 L CA 2.001 56.946 54.840 0.176 0.000 0.749 18 L CB -1.236 40.865 42.059 0.070 0.000 0.893 18 L HN 0.510 nan 8.230 nan 0.000 0.432 19 H N -1.861 117.274 119.070 0.108 0.000 2.423 19 H HA -0.120 4.435 4.556 -0.001 0.000 0.297 19 H C 1.835 177.202 175.328 0.065 0.000 1.075 19 H CA 1.426 57.515 56.048 0.068 0.000 1.342 19 H CB 0.308 30.078 29.762 0.013 0.000 1.395 19 H HN 0.385 nan 8.280 nan 0.000 0.530 20 T N -0.394 114.303 114.554 0.239 0.000 2.737 20 T HA -0.209 4.140 4.350 -0.001 0.000 0.265 20 T C 1.460 176.245 174.700 0.141 0.000 1.038 20 T CA 1.333 63.509 62.100 0.127 0.000 1.144 20 T CB -0.540 68.421 68.868 0.155 0.000 0.866 20 T HN 0.511 nan 8.240 nan 0.000 0.434 21 W N 1.527 122.927 121.300 0.166 0.000 2.335 21 W HA -0.185 4.474 4.660 -0.001 0.000 0.311 21 W C 2.171 178.752 176.519 0.104 0.000 1.213 21 W CA 0.892 58.394 57.345 0.261 0.000 1.274 21 W CB -0.575 29.047 29.460 0.272 0.000 1.148 21 W HN -0.050 nan 8.180 nan 0.000 0.498 22 V N 0.547 120.677 119.914 0.361 0.000 2.295 22 V HA -0.304 3.815 4.120 -0.001 0.000 0.246 22 V C 2.151 178.203 176.094 -0.070 0.000 1.049 22 V CA 1.870 64.266 62.300 0.160 0.000 1.024 22 V CB -1.258 30.661 31.823 0.161 0.000 0.648 22 V HN 0.262 nan 8.190 nan 0.000 0.447 23 L N 0.007 121.222 121.223 -0.013 0.000 1.994 23 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 23 L C 2.242 179.017 176.870 -0.158 0.000 1.071 23 L CA 2.100 56.896 54.840 -0.074 0.000 0.745 23 L CB -0.581 41.474 42.059 -0.007 0.000 0.892 23 L HN 0.177 nan 8.230 nan 0.000 0.431 24 I N -0.863 119.497 120.570 -0.350 0.000 2.315 24 I HA -0.195 3.974 4.170 -0.001 0.000 0.248 24 I C 2.481 178.218 176.117 -0.634 0.000 1.117 24 I CA 1.241 62.184 61.300 -0.596 0.000 1.404 24 I CB -1.799 35.451 38.000 -1.250 0.000 1.071 24 I HN 0.249 nan 8.210 nan 0.000 0.419 25 S N 1.261 116.540 115.700 -0.702 0.000 2.382 25 S HA -0.176 4.293 4.470 -0.001 0.000 0.228 25 S C 1.874 176.263 174.600 -0.352 0.000 1.027 25 S CA 1.293 59.168 58.200 -0.542 0.000 0.991 25 S CB -0.410 62.265 63.200 -0.876 0.000 0.823 25 S HN 0.465 nan 8.310 nan 0.000 0.469 26 N N 1.020 119.521 118.700 -0.332 0.000 2.069 26 N HA -0.063 4.676 4.740 -0.001 0.000 0.191 26 N C 1.383 176.650 175.510 -0.404 0.000 1.031 26 N CA 1.293 54.147 53.050 -0.328 0.000 0.852 26 N CB -0.467 37.804 38.487 -0.361 0.000 1.018 26 N HN 0.329 nan 8.380 nan 0.000 0.423 27 F N 1.712 121.378 119.950 -0.473 0.000 2.069 27 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 27 F C 2.529 177.877 175.800 -0.753 0.000 1.113 27 F CA 1.397 58.929 58.000 -0.779 0.000 1.214 27 F CB -0.550 37.954 39.000 -0.827 0.000 0.978 27 F HN 0.090 nan 8.300 nan 0.000 0.474 28 K N 0.727 120.966 120.400 -0.269 0.000 2.044 28 K HA -0.207 4.112 4.320 -0.001 0.000 0.210 28 K C 2.021 178.583 176.600 -0.064 0.000 1.049 28 K CA 1.741 57.953 56.287 -0.126 0.000 0.927 28 K CB -0.469 32.000 32.500 -0.053 0.000 0.713 28 K HN 0.290 nan 8.250 nan 0.000 0.443 29 L N 0.375 121.536 121.223 -0.102 0.000 2.093 29 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 29 L C 2.741 179.595 176.870 -0.027 0.000 1.085 29 L CA 1.041 55.849 54.840 -0.054 0.000 0.755 29 L CB -0.439 41.577 42.059 -0.072 0.000 0.904 29 L HN 0.284 nan 8.230 nan 0.000 0.435 30 S N -0.938 114.725 115.700 -0.063 0.000 2.355 30 S HA -0.159 4.310 4.470 -0.001 0.000 0.222 30 S C 2.098 176.821 174.600 0.205 0.000 1.031 30 S CA 0.971 59.186 58.200 0.026 0.000 0.993 30 S CB -0.210 62.975 63.200 -0.025 0.000 0.859 30 S HN 0.324 nan 8.310 nan 0.000 0.453 31 Y N 2.470 122.791 120.300 0.035 0.000 2.333 31 Y HA 0.056 4.605 4.550 -0.002 0.000 0.290 31 Y C 2.344 178.277 175.900 0.055 0.000 1.144 31 Y CA 0.302 58.463 58.100 0.101 0.000 1.228 31 Y CB -1.297 37.182 38.460 0.031 0.000 0.985 31 Y HN 0.299 nan 8.280 nan 0.000 0.542 32 N N 0.823 119.621 118.700 0.162 0.000 2.137 32 N HA -0.185 4.554 4.740 -0.001 0.000 0.190 32 N C 1.806 177.312 175.510 -0.008 0.000 1.017 32 N CA 1.850 54.928 53.050 0.046 0.000 0.859 32 N CB -0.568 37.936 38.487 0.029 0.000 1.002 32 N HN 0.614 nan 8.380 nan 0.000 0.428 33 I N -2.894 117.682 120.570 0.010 0.000 3.603 33 I HA 0.104 4.273 4.170 -0.001 0.000 0.297 33 I C 1.368 177.428 176.117 -0.094 0.000 1.269 33 I CA 0.480 61.759 61.300 -0.035 0.000 1.361 33 I CB -0.047 37.941 38.000 -0.020 0.000 1.063 33 I HN -0.092 nan 8.210 nan 0.000 0.448 34 L N 0.661 121.823 121.223 -0.102 0.000 2.307 34 L HA 0.223 4.562 4.340 -0.001 0.000 0.211 34 L C 1.089 177.708 176.870 -0.418 0.000 1.099 34 L CA 0.194 54.835 54.840 -0.333 0.000 0.816 34 L CB -0.335 41.517 42.059 -0.346 0.000 0.952 34 L HN 0.099 nan 8.230 nan 0.000 0.455 35 R N 1.776 122.084 120.500 -0.320 0.000 2.316 35 R HA 0.219 4.558 4.340 -0.001 0.000 0.314 35 R C -0.281 175.838 176.300 -0.301 0.000 1.069 35 R CA -0.133 55.578 56.100 -0.648 0.000 0.959 35 R CB 0.493 29.950 30.300 -1.404 0.000 0.987 35 R HN 0.186 nan 8.270 nan 0.000 0.446 36 R N 1.675 122.198 120.500 0.039 0.000 2.457 36 R HA 0.205 4.544 4.340 -0.001 0.000 0.284 36 R C 0.968 177.457 176.300 0.313 0.000 1.024 36 R CA -0.233 55.952 56.100 0.140 0.000 1.025 36 R CB 1.052 31.443 30.300 0.152 0.000 1.063 36 R HN 0.681 nan 8.270 nan 0.000 0.493 37 A N 1.942 124.876 122.820 0.188 0.000 2.024 37 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 37 A C 1.266 178.977 177.584 0.212 0.000 1.164 37 A CA 1.953 54.113 52.037 0.206 0.000 0.643 37 A CB -0.436 18.630 19.000 0.110 0.000 0.806 37 A HN 0.855 nan 8.150 nan 0.000 0.451 38 D N -2.281 118.224 120.400 0.175 0.000 2.328 38 D HA 0.290 4.929 4.640 -0.001 0.000 0.226 38 D C 1.100 177.452 176.300 0.087 0.000 1.066 38 D CA 0.802 54.867 54.000 0.108 0.000 0.861 38 D CB -0.624 40.219 40.800 0.073 0.000 0.912 38 D HN 0.771 nan 8.370 nan 0.000 0.521 39 G N -0.031 108.876 108.800 0.178 0.000 2.176 39 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.253 39 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.253 39 G C 0.504 175.430 174.900 0.043 0.000 0.979 39 G CA 0.604 45.654 45.100 -0.083 0.000 0.641 39 G HN 0.801 nan 8.290 nan 0.000 0.530 40 T N -2.152 112.547 114.554 0.241 0.000 2.897 40 T HA 0.756 5.105 4.350 -0.001 0.000 0.278 40 T C -0.395 174.596 174.700 0.485 0.000 0.981 40 T CA -0.564 61.693 62.100 0.262 0.000 0.973 40 T CB 2.488 71.444 68.868 0.145 0.000 1.092 40 T HN 1.064 nan 8.240 nan 0.000 0.543 41 F N 0.098 120.165 119.950 0.195 0.000 2.565 41 F HA 0.415 4.942 4.527 -0.001 0.000 0.313 41 F C -0.238 175.611 175.800 0.081 0.000 1.091 41 F CA -1.197 56.911 58.000 0.180 0.000 0.915 41 F CB 2.056 41.174 39.000 0.197 0.000 1.208 41 F HN 0.561 nan 8.300 nan 0.000 0.453 42 E N 4.635 124.378 120.200 -0.761 0.000 1.999 42 E HA 0.006 4.356 4.350 -0.001 0.000 0.296 42 E C 1.013 177.312 176.600 -0.502 0.000 1.187 42 E CA 0.034 56.119 56.400 -0.526 0.000 1.229 42 E CB 0.228 29.659 29.700 -0.449 0.000 1.131 42 E HN 0.555 nan 8.360 nan 0.000 0.478 43 R N 1.752 122.201 120.500 -0.084 0.000 2.066 43 R HA -0.112 4.227 4.340 -0.001 0.000 0.232 43 R C 0.988 177.357 176.300 0.115 0.000 1.131 43 R CA 1.576 57.794 56.100 0.197 0.000 0.955 43 R CB 0.002 30.475 30.300 0.290 0.000 0.851 43 R HN 0.156 nan 8.270 nan 0.000 0.432 44 D N -0.018 120.416 120.400 0.056 0.000 2.144 44 D HA -0.141 4.499 4.640 -0.001 0.000 0.199 44 D C 1.692 178.035 176.300 0.072 0.000 0.984 44 D CA 1.011 55.048 54.000 0.061 0.000 0.834 44 D CB -0.210 40.605 40.800 0.024 0.000 0.955 44 D HN 0.173 nan 8.370 nan 0.000 0.465 45 L N 0.589 121.819 121.223 0.012 0.000 2.072 45 L HA 0.102 4.441 4.340 -0.001 0.000 0.205 45 L C 2.203 179.141 176.870 0.114 0.000 1.079 45 L CA 1.838 56.698 54.840 0.033 0.000 0.752 45 L CB -1.012 41.017 42.059 -0.050 0.000 0.906 45 L HN 0.067 nan 8.230 nan 0.000 0.436 46 G N -0.868 107.970 108.800 0.063 0.000 2.469 46 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.219 46 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.219 46 G C 1.416 176.449 174.900 0.222 0.000 1.150 46 G CA 0.784 45.997 45.100 0.188 0.000 0.763 46 G HN 0.436 nan 8.290 nan 0.000 0.561 47 E N -0.234 120.084 120.200 0.196 0.000 2.110 47 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 47 E C 2.066 178.754 176.600 0.146 0.000 0.988 47 E CA 0.816 57.312 56.400 0.159 0.000 0.804 47 E CB -0.417 29.367 29.700 0.139 0.000 0.745 47 E HN 0.628 nan 8.360 nan 0.000 0.458 48 Y N 1.082 121.411 120.300 0.049 0.000 2.242 48 Y HA -0.096 4.453 4.550 -0.001 0.000 0.291 48 Y C 2.042 177.958 175.900 0.027 0.000 1.137 48 Y CA 1.225 59.342 58.100 0.028 0.000 1.181 48 Y CB -0.062 38.407 38.460 0.014 0.000 0.989 48 Y HN -0.078 nan 8.280 nan 0.000 0.527 49 L N -0.076 121.223 121.223 0.127 0.000 2.558 49 L HA 0.054 4.393 4.340 -0.001 0.000 0.225 49 L C 0.221 177.092 176.870 0.002 0.000 1.128 49 L CA 0.037 54.901 54.840 0.041 0.000 0.868 49 L CB -0.333 41.802 42.059 0.126 0.000 1.006 49 L HN 0.065 nan 8.230 nan 0.000 0.454 50 D N 1.069 121.497 120.400 0.047 0.000 2.382 50 D HA 0.034 4.673 4.640 -0.001 0.000 0.245 50 D C 0.221 176.511 176.300 -0.016 0.000 1.120 50 D CA -0.111 53.931 54.000 0.070 0.000 0.890 50 D CB 0.756 41.633 40.800 0.128 0.000 1.201 50 D HN -0.083 nan 8.370 nan 0.000 0.433 51 R N 3.266 123.753 120.500 -0.021 0.000 2.202 51 R HA 0.429 4.768 4.340 -0.001 0.000 0.334 51 R C -0.364 175.929 176.300 -0.011 0.000 1.036 51 R CA -0.357 55.712 56.100 -0.051 0.000 0.878 51 R CB 0.332 30.579 30.300 -0.088 0.000 1.067 51 R HN 0.457 nan 8.270 nan 0.000 0.457 52 R N 2.467 122.953 120.500 -0.024 0.000 2.808 52 R HA 0.489 4.828 4.340 -0.001 0.000 0.272 52 R C -1.142 175.149 176.300 -0.016 0.000 0.995 52 R CA -1.050 55.047 56.100 -0.005 0.000 0.917 52 R CB 2.349 32.648 30.300 -0.002 0.000 1.217 52 R HN 0.460 nan 8.270 nan 0.000 0.471 53 V N -1.294 118.618 119.914 -0.003 0.000 2.962 53 V HA 0.677 4.796 4.120 -0.001 0.000 0.313 53 V C -2.483 173.603 176.094 -0.013 0.000 1.099 53 V CA -2.281 60.012 62.300 -0.012 0.000 0.971 53 V CB 1.786 33.604 31.823 -0.008 0.000 1.028 53 V HN 0.663 nan 8.190 nan 0.000 0.430 54 P HA 0.440 nan 4.420 nan 0.000 0.276 54 P C -0.135 177.126 177.300 -0.065 0.000 1.252 54 P CA -0.055 63.022 63.100 -0.038 0.000 0.802 54 P CB 1.009 32.685 31.700 -0.039 0.000 1.035 55 A N 1.643 124.410 122.820 -0.090 0.000 2.406 55 A HA 0.301 4.620 4.320 -0.001 0.000 0.243 55 A C 0.325 177.798 177.584 -0.186 0.000 1.082 55 A CA 0.066 52.001 52.037 -0.170 0.000 0.786 55 A CB -0.459 18.437 19.000 -0.174 0.000 1.029 55 A HN 0.658 nan 8.150 nan 0.000 0.495 56 N N -0.375 118.154 118.700 -0.285 0.000 2.549 56 N HA 0.391 5.130 4.740 -0.001 0.000 0.290 56 N C 0.364 175.625 175.510 -0.416 0.000 1.122 56 N CA 0.215 53.111 53.050 -0.256 0.000 0.885 56 N CB 1.769 40.160 38.487 -0.161 0.000 1.455 56 N HN 0.613 nan 8.380 nan 0.000 0.521 57 A N 1.890 124.477 122.820 -0.388 0.000 2.076 57 A HA -0.088 4.231 4.320 -0.001 0.000 0.220 57 A C 1.278 178.762 177.584 -0.168 0.000 1.160 57 A CA 0.966 52.788 52.037 -0.358 0.000 0.653 57 A CB -0.144 18.882 19.000 0.043 0.000 0.801 57 A HN 0.451 nan 8.150 nan 0.000 0.455 58 R N 0.745 121.169 120.500 -0.127 0.000 2.267 58 R HA 0.378 4.717 4.340 -0.001 0.000 0.319 58 R C -3.127 173.120 176.300 -0.088 0.000 1.067 58 R CA -1.784 54.271 56.100 -0.075 0.000 0.936 58 R CB -0.259 30.010 30.300 -0.051 0.000 1.006 58 R HN 0.264 nan 8.270 nan 0.000 0.452 59 P HA 0.084 nan 4.420 nan 0.000 0.267 59 P C -0.937 176.339 177.300 -0.040 0.000 1.205 59 P CA -0.294 62.776 63.100 -0.050 0.000 0.765 59 P CB 0.443 32.127 31.700 -0.026 0.000 0.828 60 L N 3.209 124.411 121.223 -0.035 0.000 2.305 60 L HA 0.300 4.639 4.340 -0.001 0.000 0.284 60 L C 0.487 177.350 176.870 -0.012 0.000 1.013 60 L CA -0.010 54.816 54.840 -0.024 0.000 0.819 60 L CB 0.026 42.069 42.059 -0.026 0.000 1.227 60 L HN 0.455 nan 8.230 nan 0.000 0.417 61 E N 4.277 124.471 120.200 -0.009 0.000 2.403 61 E HA -0.295 4.054 4.350 -0.001 0.000 0.241 61 E C 0.960 177.560 176.600 0.001 0.000 1.201 61 E CA 0.863 57.261 56.400 -0.003 0.000 0.721 61 E CB -1.690 28.008 29.700 -0.002 0.000 1.245 61 E HN 1.307 nan 8.360 nan 0.000 0.392 62 G N -1.840 106.959 108.800 -0.002 0.000 2.176 62 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.253 62 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.253 62 G C 0.261 175.166 174.900 0.008 0.000 0.979 62 G CA 0.171 45.272 45.100 0.002 0.000 0.641 62 G HN 0.347 nan 8.290 nan 0.000 0.530 63 V N 1.073 120.994 119.914 0.012 0.000 2.495 63 V HA 0.763 4.882 4.120 -0.001 0.000 0.298 63 V C 0.263 176.356 176.094 -0.002 0.000 1.031 63 V CA -0.267 62.054 62.300 0.034 0.000 0.871 63 V CB 1.865 33.731 31.823 0.071 0.000 0.988 63 V HN 0.327 nan 8.190 nan 0.000 0.432 64 S N 2.404 118.087 115.700 -0.029 0.000 2.664 64 S HA 0.863 5.332 4.470 -0.001 0.000 0.304 64 S C -0.228 174.173 174.600 -0.331 0.000 1.099 64 S CA -0.652 57.426 58.200 -0.204 0.000 1.003 64 S CB 1.916 64.998 63.200 -0.197 0.000 1.092 64 S HN 1.006 nan 8.310 nan 0.000 0.525 65 S N 0.627 115.886 115.700 -0.735 0.000 2.564 65 S HA 0.854 5.324 4.470 -0.001 0.000 0.274 65 S C -1.594 172.354 174.600 -1.086 0.000 1.124 65 S CA -0.820 56.913 58.200 -0.777 0.000 0.869 65 S CB 0.773 63.560 63.200 -0.687 0.000 1.105 65 S HN 0.452 nan 8.310 nan 0.000 0.472 66 F N 0.179 120.045 119.950 -0.140 0.000 2.574 66 F HA 0.467 4.994 4.527 0.000 0.000 0.313 66 F C -0.619 175.161 175.800 -0.034 0.000 1.130 66 F CA -0.767 57.218 58.000 -0.026 0.000 0.936 66 F CB 1.706 40.774 39.000 0.114 0.000 1.219 66 F HN 0.443 nan 8.300 nan 0.000 0.445 67 D N 1.040 121.515 120.400 0.125 0.000 2.210 67 D HA 0.332 4.971 4.640 -0.001 0.000 0.249 67 D C -0.974 175.418 176.300 0.154 0.000 1.078 67 D CA 0.150 54.202 54.000 0.086 0.000 0.875 67 D CB 1.146 41.965 40.800 0.033 0.000 1.175 67 D HN 0.535 nan 8.370 nan 0.000 0.440 68 H N 1.278 120.321 119.070 -0.044 0.000 2.966 68 H HA 0.360 4.915 4.556 -0.002 0.000 0.347 68 H C -1.022 174.202 175.328 -0.175 0.000 1.048 68 H CA -0.591 55.399 56.048 -0.096 0.000 1.295 68 H CB 0.597 30.294 29.762 -0.109 0.000 1.744 68 H HN 0.227 nan 8.280 nan 0.000 0.513 69 I N 7.323 127.653 120.570 -0.400 0.000 2.416 69 I HA 0.085 4.254 4.170 -0.001 0.000 0.288 69 I C 1.429 177.082 176.117 -0.774 0.000 1.051 69 I CA 0.028 61.063 61.300 -0.442 0.000 1.375 69 I CB 0.905 38.776 38.000 -0.215 0.000 1.407 69 I HN 0.709 nan 8.210 nan 0.000 0.516 70 I N 0.866 121.045 120.570 -0.653 0.000 4.070 70 I HA 0.362 4.531 4.170 -0.001 0.000 0.328 70 I C -0.025 175.901 176.117 -0.317 0.000 1.298 70 I CA 0.267 61.132 61.300 -0.724 0.000 1.173 70 I CB 0.554 37.890 38.000 -1.106 0.000 1.051 70 I HN 0.390 nan 8.210 nan 0.000 0.409 71 D N 1.063 121.331 120.400 -0.220 0.000 2.375 71 D HA 0.132 4.771 4.640 -0.001 0.000 0.241 71 D C 0.457 176.708 176.300 -0.082 0.000 1.361 71 D CA -0.225 53.714 54.000 -0.102 0.000 0.995 71 D CB 1.692 42.456 40.800 -0.061 0.000 1.312 71 D HN -0.040 nan 8.370 nan 0.000 0.576 72 Q N 1.331 121.096 119.800 -0.058 0.000 2.291 72 Q HA -0.087 4.253 4.340 -0.001 0.000 0.205 72 Q C 1.739 177.726 176.000 -0.021 0.000 0.970 72 Q CA 1.745 57.525 55.803 -0.040 0.000 0.876 72 Q CB 0.088 28.812 28.738 -0.023 0.000 0.935 72 Q HN 0.517 nan 8.270 nan 0.000 0.455 73 S N -1.527 114.166 115.700 -0.012 0.000 2.399 73 S HA -0.108 4.361 4.470 -0.001 0.000 0.231 73 S C 1.471 176.070 174.600 -0.002 0.000 1.022 73 S CA 1.125 59.325 58.200 -0.001 0.000 0.983 73 S CB -0.258 62.947 63.200 0.009 0.000 0.803 73 S HN 0.308 nan 8.310 nan 0.000 0.480 74 V N -3.443 116.462 119.914 -0.015 0.000 3.346 74 V HA 0.723 4.842 4.120 -0.001 0.000 0.309 74 V C 1.199 177.269 176.094 -0.040 0.000 1.457 74 V CA -0.116 62.170 62.300 -0.024 0.000 1.069 74 V CB -0.676 31.128 31.823 -0.032 0.000 0.944 74 V HN 0.745 nan 8.190 nan 0.000 0.449 75 G N 1.337 110.114 108.800 -0.040 0.000 2.198 75 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.260 75 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.260 75 G C -0.201 174.657 174.900 -0.071 0.000 1.025 75 G CA 0.519 45.590 45.100 -0.048 0.000 0.769 75 G HN 0.883 nan 8.290 nan 0.000 0.507 76 L N 0.761 121.932 121.223 -0.087 0.000 2.433 76 L HA 0.631 4.970 4.340 -0.001 0.000 0.275 76 L C 0.411 177.189 176.870 -0.153 0.000 1.128 76 L CA -0.138 54.644 54.840 -0.096 0.000 0.875 76 L CB 0.696 42.711 42.059 -0.073 0.000 1.171 76 L HN 0.338 nan 8.230 nan 0.000 0.463 77 E N 4.004 124.132 120.200 -0.120 0.000 2.207 77 E HA 0.647 4.996 4.350 -0.001 0.000 0.270 77 E C -1.321 175.208 176.600 -0.117 0.000 0.927 77 E CA -0.893 55.422 56.400 -0.141 0.000 0.799 77 E CB 1.804 31.456 29.700 -0.080 0.000 1.172 77 E HN 0.538 nan 8.360 nan 0.000 0.404 78 V N 0.961 120.785 119.914 -0.149 0.000 3.001 78 V HA 0.694 4.813 4.120 -0.001 0.000 0.314 78 V C -0.811 175.285 176.094 0.003 0.000 1.099 78 V CA -1.066 61.191 62.300 -0.071 0.000 0.989 78 V CB 1.831 33.570 31.823 -0.141 0.000 1.040 78 V HN 0.741 nan 8.190 nan 0.000 0.434 79 R N 1.998 122.539 120.500 0.069 0.000 2.437 79 R HA 0.750 5.089 4.340 -0.001 0.000 0.310 79 R C -1.343 175.004 176.300 0.079 0.000 0.955 79 R CA -0.692 55.419 56.100 0.019 0.000 0.851 79 R CB 1.466 31.737 30.300 -0.049 0.000 1.161 79 R HN 0.875 nan 8.270 nan 0.000 0.446 80 I N 4.859 125.486 120.570 0.095 0.000 2.336 80 I HA 0.297 4.466 4.170 -0.001 0.000 0.292 80 I C -0.965 175.248 176.117 0.160 0.000 0.991 80 I CA -0.724 60.754 61.300 0.297 0.000 1.227 80 I CB 1.122 39.421 38.000 0.499 0.000 1.366 80 I HN 0.540 nan 8.210 nan 0.000 0.466 81 Y N 5.466 125.940 120.300 0.289 0.000 2.393 81 Y HA 0.717 5.266 4.550 -0.002 0.000 0.341 81 Y C -0.010 176.013 175.900 0.205 0.000 0.988 81 Y CA -0.883 57.334 58.100 0.195 0.000 1.078 81 Y CB 1.652 40.180 38.460 0.114 0.000 1.203 81 Y HN 0.523 nan 8.280 nan 0.000 0.453 82 R N 0.725 121.395 120.500 0.283 0.000 2.739 82 R HA 0.925 5.264 4.340 -0.001 0.000 0.271 82 R C -1.382 174.974 176.300 0.095 0.000 1.010 82 R CA -1.368 54.837 56.100 0.176 0.000 0.897 82 R CB 1.292 31.672 30.300 0.134 0.000 1.236 82 R HN 0.668 nan 8.270 nan 0.000 0.466 83 A N 0.979 123.825 122.820 0.044 0.000 2.498 83 A HA 0.580 4.899 4.320 -0.001 0.000 0.239 83 A C -0.094 177.487 177.584 -0.005 0.000 1.068 83 A CA 0.514 52.560 52.037 0.014 0.000 0.766 83 A CB 0.131 19.127 19.000 -0.007 0.000 1.003 83 A HN 0.973 nan 8.150 nan 0.000 0.497 102 E N 0.945 120.956 120.200 -0.315 0.000 2.267 102 E HA -0.165 4.184 4.350 -0.001 0.000 0.197 102 E C 1.778 178.185 176.600 -0.321 0.000 0.998 102 E CA 1.805 58.048 56.400 -0.262 0.000 0.830 102 E CB -1.353 28.273 29.700 -0.124 0.000 0.751 102 E HN 1.848 nan 8.360 nan 0.000 0.491 103 F N 0.059 119.789 119.950 -0.367 0.000 2.373 103 F HA 0.079 4.605 4.527 -0.002 0.000 0.300 103 F C 2.507 178.014 175.800 -0.489 0.000 1.080 103 F CA 1.263 58.982 58.000 -0.469 0.000 1.417 103 F CB -1.088 37.482 39.000 -0.717 0.000 1.070 103 F HN 0.239 nan 8.300 nan 0.000 0.546 104 L N 1.017 121.691 121.223 -0.916 0.000 2.265 104 L HA -0.080 4.259 4.340 -0.001 0.000 0.215 104 L C 2.578 179.356 176.870 -0.154 0.000 1.117 104 L CA 2.352 56.886 54.840 -0.510 0.000 0.782 104 L CB -2.240 39.513 42.059 -0.510 0.000 0.914 104 L HN 0.616 nan 8.230 nan 0.000 0.441 105 T N -4.137 110.327 114.554 -0.151 0.000 3.014 105 T HA -0.023 4.326 4.350 -0.001 0.000 0.263 105 T C 0.684 175.399 174.700 0.025 0.000 1.078 105 T CA 0.268 62.333 62.100 -0.058 0.000 1.135 105 T CB -0.703 68.124 68.868 -0.069 0.000 0.895 105 T HN 0.554 nan 8.240 nan 0.000 0.480 106 D N 2.671 123.119 120.400 0.080 0.000 2.515 106 D HA 0.367 5.006 4.640 -0.001 0.000 0.230 106 D C 0.403 176.804 176.300 0.168 0.000 1.181 106 D CA 0.541 54.636 54.000 0.158 0.000 0.875 106 D CB 0.325 41.293 40.800 0.280 0.000 1.213 106 D HN 0.619 nan 8.370 nan 0.000 0.478 107 A N 2.755 125.647 122.820 0.120 0.000 2.445 107 A HA 0.336 4.656 4.320 -0.001 0.000 0.242 107 A C -2.034 175.606 177.584 0.094 0.000 1.075 107 A CA -1.039 51.047 52.037 0.082 0.000 0.777 107 A CB -0.274 18.759 19.000 0.056 0.000 1.013 107 A HN 0.341 nan 8.150 nan 0.000 0.493 108 P HA 0.109 nan 4.420 nan 0.000 0.257 108 P C 0.023 177.357 177.300 0.057 0.000 1.162 108 P CA 0.919 64.040 63.100 0.034 0.000 0.762 108 P CB 0.243 31.940 31.700 -0.006 0.000 0.753 109 A N 4.269 127.153 122.820 0.106 0.000 2.531 109 A HA 0.297 4.616 4.320 -0.001 0.000 0.236 109 A C 1.716 179.347 177.584 0.079 0.000 1.062 109 A CA 0.471 52.584 52.037 0.127 0.000 0.760 109 A CB -0.140 19.023 19.000 0.270 0.000 0.995 109 A HN 0.620 nan 8.150 nan 0.000 0.501 110 A N 2.370 125.225 122.820 0.058 0.000 1.865 110 A HA 0.290 4.609 4.320 -0.001 0.000 0.217 110 A C 1.378 178.983 177.584 0.036 0.000 1.191 110 A CA 2.055 54.114 52.037 0.035 0.000 0.623 110 A CB -1.102 17.915 19.000 0.028 0.000 0.826 110 A HN 1.457 nan 8.150 nan 0.000 0.444 111 E N 0.812 121.047 120.200 0.057 0.000 2.301 111 E HA 0.518 4.867 4.350 -0.001 0.000 0.275 111 E C -2.761 173.893 176.600 0.090 0.000 1.030 111 E CA -2.356 54.079 56.400 0.058 0.000 0.852 111 E CB -0.462 29.272 29.700 0.056 0.000 1.060 111 E HN 0.385 nan 8.360 nan 0.000 0.401 112 P HA 0.319 nan 4.420 nan 0.000 0.268 112 P C -0.725 176.633 177.300 0.097 0.000 1.205 112 P CA 0.141 63.236 63.100 -0.008 0.000 0.771 112 P CB -0.002 31.681 31.700 -0.028 0.000 0.858 113 F N 1.507 121.436 119.950 -0.035 0.000 2.613 113 F HA 0.771 5.296 4.527 -0.002 0.000 0.310 113 F C -3.066 172.737 175.800 0.004 0.000 1.085 113 F CA -3.333 54.649 58.000 -0.029 0.000 0.945 113 F CB 0.943 39.909 39.000 -0.055 0.000 1.298 113 F HN 0.088 nan 8.300 nan 0.000 0.455 114 P HA 0.288 nan 4.420 nan 0.000 0.278 114 P C -1.056 176.380 177.300 0.226 0.000 1.238 114 P CA -0.312 62.874 63.100 0.144 0.000 0.794 114 P CB 2.028 33.729 31.700 0.002 0.000 0.955 115 V N 4.728 124.751 119.914 0.183 0.000 2.384 115 V HA 0.328 4.447 4.120 -0.001 0.000 0.287 115 V C 0.488 176.738 176.094 0.259 0.000 1.020 115 V CA -0.537 61.903 62.300 0.235 0.000 0.850 115 V CB 1.163 33.087 31.823 0.168 0.000 0.987 115 V HN 0.386 nan 8.190 nan 0.000 0.436 116 I N 5.940 126.653 120.570 0.237 0.000 2.312 116 I HA 0.407 4.576 4.170 -0.001 0.000 0.290 116 I C -0.162 176.096 176.117 0.236 0.000 1.008 116 I CA -0.145 61.292 61.300 0.229 0.000 1.226 116 I CB 1.267 39.346 38.000 0.132 0.000 1.371 116 I HN 0.438 nan 8.210 nan 0.000 0.468 117 I N 6.804 127.494 120.570 0.200 0.000 2.312 117 I HA 0.205 4.374 4.170 -0.001 0.000 0.291 117 I C -0.504 175.589 176.117 -0.039 0.000 1.031 117 I CA -0.252 61.089 61.300 0.069 0.000 1.293 117 I CB 0.505 38.533 38.000 0.048 0.000 1.403 117 I HN 0.413 nan 8.210 nan 0.000 0.484 118 F N 7.883 127.683 119.950 -0.251 0.000 2.443 118 F HA 0.575 5.101 4.527 -0.002 0.000 0.335 118 F C -1.210 174.307 175.800 -0.471 0.000 1.104 118 F CA -0.846 57.039 58.000 -0.192 0.000 1.013 118 F CB 0.999 40.026 39.000 0.045 0.000 1.136 118 F HN 0.136 nan 8.300 nan 0.000 0.470 119 F N 5.263 124.667 119.950 -0.910 0.000 2.403 119 F HA 0.293 4.819 4.527 -0.002 0.000 0.355 119 F C -0.064 175.001 175.800 -1.225 0.000 1.119 119 F CA -0.881 56.681 58.000 -0.731 0.000 1.007 119 F CB 0.504 39.205 39.000 -0.498 0.000 1.194 119 F HN 0.574 nan 8.300 nan 0.000 0.443 120 H N 0.669 119.323 119.070 -0.692 0.000 2.836 120 H HA 0.537 5.092 4.556 -0.002 0.000 0.368 120 H C 0.607 175.607 175.328 -0.545 0.000 1.164 120 H CA -0.457 55.034 56.048 -0.928 0.000 1.425 120 H CB 0.295 29.526 29.762 -0.886 0.000 1.414 120 H HN 0.681 nan 8.280 nan 0.000 0.614 121 G N -0.865 107.693 108.800 -0.404 0.000 2.508 121 G HA2 0.415 4.374 3.960 -0.001 0.000 0.278 121 G HA3 0.415 4.374 3.960 -0.001 0.000 0.278 121 G C 0.684 175.654 174.900 0.117 0.000 1.389 121 G CA -0.798 44.260 45.100 -0.070 0.000 1.050 121 G HN 1.598 nan 8.290 nan 0.000 0.522 122 G N -2.674 106.139 108.800 0.021 0.000 2.148 122 G HA2 0.087 4.046 3.960 -0.001 0.000 0.157 122 G HA3 0.087 4.046 3.960 -0.001 0.000 0.157 122 G C 0.573 175.372 174.900 -0.168 0.000 1.012 122 G CA 0.555 45.674 45.100 0.031 0.000 0.677 122 G HN 1.800 nan 8.290 nan 0.000 0.506 123 S N -1.831 113.650 115.700 -0.366 0.000 3.672 123 S HA -0.269 4.200 4.470 -0.001 0.000 0.319 123 S C 1.215 175.646 174.600 -0.283 0.000 1.151 123 S CA 1.267 59.150 58.200 -0.530 0.000 0.911 123 S CB -1.789 60.820 63.200 -0.986 0.000 0.939 123 S HN 1.806 nan 8.310 nan 0.000 0.524 124 F N -4.220 115.574 119.950 -0.261 0.000 2.705 124 F HA -0.319 4.207 4.527 -0.002 0.000 0.413 124 F C 1.326 177.074 175.800 -0.086 0.000 0.588 124 F CA 1.143 59.022 58.000 -0.201 0.000 1.187 124 F CB -1.555 37.185 39.000 -0.433 0.000 1.737 124 F HN 0.354 nan 8.300 nan 0.000 0.285 125 V N -2.155 117.736 119.914 -0.039 0.000 3.090 125 V HA 0.159 4.278 4.120 -0.001 0.000 0.237 125 V C 1.074 176.873 176.094 -0.492 0.000 1.209 125 V CA 0.810 62.919 62.300 -0.319 0.000 1.209 125 V CB 0.092 31.683 31.823 -0.387 0.000 0.971 125 V HN 0.222 nan 8.190 nan 0.000 0.477 126 H N -0.175 118.765 119.070 -0.216 0.000 2.559 126 H HA 0.676 5.231 4.556 -0.002 0.000 0.343 126 H C 0.331 175.620 175.328 -0.064 0.000 1.209 126 H CA 0.352 56.293 56.048 -0.178 0.000 1.287 126 H CB 1.715 31.284 29.762 -0.322 0.000 1.650 126 H HN 0.291 nan 8.280 nan 0.000 0.567 127 S N -0.137 115.628 115.700 0.107 0.000 3.849 127 S HA -0.149 4.320 4.470 -0.001 0.000 0.654 127 S C -0.206 174.090 174.600 -0.507 0.000 1.808 127 S CA 0.631 58.783 58.200 -0.080 0.000 1.951 127 S CB -0.715 62.514 63.200 0.049 0.000 0.330 127 S HN 0.965 nan 8.310 nan 0.000 1.627 128 S N -0.945 114.341 115.700 -0.690 0.000 2.587 128 S HA 0.719 5.188 4.470 -0.001 0.000 0.269 128 S C 0.553 174.977 174.600 -0.293 0.000 1.154 128 S CA 0.543 58.440 58.200 -0.505 0.000 0.824 128 S CB 0.994 64.104 63.200 -0.151 0.000 1.118 128 S HN 1.990 nan 8.310 nan 0.000 0.462 129 A N 1.663 124.460 122.820 -0.038 0.000 2.070 129 A HA 0.053 4.372 4.320 -0.001 0.000 0.220 129 A C 2.008 179.682 177.584 0.151 0.000 1.159 129 A CA 2.102 54.227 52.037 0.147 0.000 0.656 129 A CB -1.096 18.006 19.000 0.169 0.000 0.800 129 A HN 1.568 nan 8.150 nan 0.000 0.453 130 S N -0.617 115.125 115.700 0.070 0.000 2.558 130 S HA 0.122 4.591 4.470 -0.001 0.000 0.217 130 S C 0.726 175.369 174.600 0.073 0.000 0.975 130 S CA 0.248 58.490 58.200 0.069 0.000 0.912 130 S CB -0.346 62.871 63.200 0.027 0.000 0.776 130 S HN 0.274 nan 8.310 nan 0.000 0.526 131 S N 2.791 118.544 115.700 0.088 0.000 2.537 131 S HA 0.119 4.588 4.470 -0.001 0.000 0.286 131 S C 1.245 175.892 174.600 0.078 0.000 1.299 131 S CA -0.083 58.176 58.200 0.098 0.000 1.067 131 S CB 0.798 64.097 63.200 0.165 0.000 0.864 131 S HN 0.501 nan 8.310 nan 0.000 0.494 132 T N 3.823 118.394 114.554 0.027 0.000 2.720 132 T HA -0.179 4.170 4.350 -0.001 0.000 0.268 132 T C 1.890 176.548 174.700 -0.070 0.000 1.037 132 T CA 1.854 63.946 62.100 -0.013 0.000 1.144 132 T CB -0.609 68.240 68.868 -0.031 0.000 0.864 132 T HN 0.809 nan 8.240 nan 0.000 0.444 133 I N -1.555 118.937 120.570 -0.131 0.000 2.335 133 I HA -0.194 3.975 4.170 -0.001 0.000 0.251 133 I C 2.096 177.970 176.117 -0.404 0.000 1.129 133 I CA 1.720 62.835 61.300 -0.309 0.000 1.402 133 I CB -0.675 37.055 38.000 -0.450 0.000 1.069 133 I HN 0.137 nan 8.210 nan 0.000 0.424 134 Y N 1.160 121.443 120.300 -0.028 0.000 2.347 134 Y HA -0.025 4.524 4.550 -0.001 0.000 0.294 134 Y C 2.287 178.097 175.900 -0.150 0.000 1.117 134 Y CA 1.036 59.106 58.100 -0.049 0.000 1.184 134 Y CB -0.725 37.837 38.460 0.170 0.000 1.047 134 Y HN 0.216 nan 8.280 nan 0.000 0.546 135 D N -0.670 119.782 120.400 0.087 0.000 2.133 135 D HA -0.221 4.418 4.640 -0.001 0.000 0.195 135 D C 2.429 178.660 176.300 -0.114 0.000 0.997 135 D CA 1.786 55.830 54.000 0.074 0.000 0.840 135 D CB -0.041 40.846 40.800 0.145 0.000 0.947 135 D HN 0.156 nan 8.370 nan 0.000 0.452 136 S N -1.097 114.523 115.700 -0.133 0.000 2.355 136 S HA -0.134 4.335 4.470 -0.001 0.000 0.222 136 S C 1.910 176.333 174.600 -0.294 0.000 1.031 136 S CA 0.884 58.979 58.200 -0.174 0.000 0.993 136 S CB -0.473 62.637 63.200 -0.151 0.000 0.859 136 S HN 0.338 nan 8.310 nan 0.000 0.453 137 L N 1.546 122.536 121.223 -0.388 0.000 2.046 137 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 137 L C 2.487 178.761 176.870 -0.993 0.000 1.077 137 L CA 1.950 56.394 54.840 -0.660 0.000 0.747 137 L CB -1.041 40.616 42.059 -0.671 0.000 0.896 137 L HN 0.474 nan 8.230 nan 0.000 0.432 138 C N -0.486 118.275 119.300 -0.898 0.000 2.429 138 C HA -0.113 4.346 4.460 -0.001 0.000 0.277 138 C C 2.733 177.316 174.990 -0.679 0.000 1.262 138 C CA 0.779 59.246 59.018 -0.919 0.000 1.733 138 C CB -1.082 25.899 27.740 -1.265 0.000 2.010 138 C HN 0.519 nan 8.230 nan 0.000 0.483 139 R N 0.570 120.728 120.500 -0.569 0.000 2.096 139 R HA -0.151 4.188 4.340 -0.001 0.000 0.240 139 R C 2.448 178.669 176.300 -0.131 0.000 1.139 139 R CA 1.486 57.448 56.100 -0.229 0.000 0.952 139 R CB -0.331 29.905 30.300 -0.107 0.000 0.854 139 R HN 0.590 nan 8.270 nan 0.000 0.436 140 R N -0.457 119.940 120.500 -0.173 0.000 2.092 140 R HA -0.085 4.254 4.340 -0.001 0.000 0.231 140 R C 2.168 178.515 176.300 0.078 0.000 1.119 140 R CA 1.115 57.179 56.100 -0.060 0.000 0.970 140 R CB -0.243 29.999 30.300 -0.097 0.000 0.864 140 R HN 0.148 nan 8.270 nan 0.000 0.440 141 F N 0.546 120.394 119.950 -0.169 0.000 2.126 141 F HA -0.173 4.353 4.527 -0.001 0.000 0.299 141 F C 2.416 178.159 175.800 -0.095 0.000 1.096 141 F CA 0.643 58.552 58.000 -0.152 0.000 1.255 141 F CB -1.019 37.855 39.000 -0.210 0.000 0.997 141 F HN -0.218 nan 8.300 nan 0.000 0.479 142 V N 0.068 120.049 119.914 0.111 0.000 2.295 142 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 142 V C 2.369 178.496 176.094 0.055 0.000 1.049 142 V CA 1.702 64.052 62.300 0.082 0.000 1.024 142 V CB -0.570 31.306 31.823 0.089 0.000 0.648 142 V HN 0.258 nan 8.190 nan 0.000 0.447 143 K N -0.480 119.948 120.400 0.046 0.000 2.063 143 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 143 K C 2.101 178.722 176.600 0.035 0.000 1.048 143 K CA 1.446 57.755 56.287 0.036 0.000 0.928 143 K CB -0.386 32.134 32.500 0.034 0.000 0.713 143 K HN 0.256 nan 8.250 nan 0.000 0.442 144 L N 1.138 122.388 121.223 0.045 0.000 2.093 144 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 144 L C 2.171 179.034 176.870 -0.011 0.000 1.085 144 L CA 1.845 56.701 54.840 0.026 0.000 0.755 144 L CB -0.360 41.727 42.059 0.048 0.000 0.904 144 L HN 0.150 nan 8.230 nan 0.000 0.435 145 S N -2.710 112.979 115.700 -0.019 0.000 2.524 145 S HA -0.020 4.449 4.470 -0.001 0.000 0.216 145 S C 0.925 175.522 174.600 -0.005 0.000 0.987 145 S CA 0.299 58.469 58.200 -0.050 0.000 0.909 145 S CB -0.102 63.052 63.200 -0.076 0.000 0.781 145 S HN 0.224 nan 8.310 nan 0.000 0.521 146 K N 0.678 121.084 120.400 0.011 0.000 3.078 146 K HA -0.102 4.217 4.320 -0.001 0.000 0.261 146 K C 0.504 177.117 176.600 0.021 0.000 0.947 146 K CA 0.818 57.112 56.287 0.011 0.000 0.702 146 K CB -2.496 30.008 32.500 0.007 0.000 1.318 146 K HN 1.022 nan 8.250 nan 0.000 0.473 147 G N -1.957 106.876 108.800 0.055 0.000 3.247 147 G HA2 0.717 4.676 3.960 -0.001 0.000 0.199 147 G HA3 0.717 4.676 3.960 -0.001 0.000 0.199 147 G C -0.772 174.204 174.900 0.127 0.000 1.172 147 G CA -0.080 45.106 45.100 0.143 0.000 0.844 147 G HN 0.389 nan 8.290 nan 0.000 0.619 148 V N -0.209 119.865 119.914 0.267 0.000 2.680 148 V HA 0.621 4.740 4.120 -0.001 0.000 0.309 148 V C -0.588 175.696 176.094 0.317 0.000 1.052 148 V CA -0.607 61.875 62.300 0.303 0.000 0.908 148 V CB 1.841 33.907 31.823 0.406 0.000 1.001 148 V HN 0.467 nan 8.190 nan 0.000 0.431 149 V N 4.556 124.681 119.914 0.352 0.000 2.448 149 V HA 0.492 4.612 4.120 -0.001 0.000 0.295 149 V C -0.427 175.938 176.094 0.452 0.000 1.025 149 V CA -0.586 61.924 62.300 0.350 0.000 0.859 149 V CB 1.986 33.948 31.823 0.231 0.000 0.988 149 V HN 0.591 nan 8.190 nan 0.000 0.431 150 V N 3.804 123.941 119.914 0.371 0.000 2.313 150 V HA 0.386 4.505 4.120 -0.001 0.000 0.278 150 V C 0.254 176.497 176.094 0.247 0.000 1.017 150 V CA -0.208 62.295 62.300 0.339 0.000 0.823 150 V CB 1.587 33.609 31.823 0.332 0.000 1.010 150 V HN 0.848 nan 8.190 nan 0.000 0.443 151 S N 4.637 120.525 115.700 0.313 0.000 2.438 151 S HA 0.582 5.051 4.470 -0.001 0.000 0.293 151 S C -0.412 174.271 174.600 0.138 0.000 1.141 151 S CA -0.456 57.921 58.200 0.294 0.000 1.080 151 S CB 1.031 64.528 63.200 0.495 0.000 0.978 151 S HN 0.470 nan 8.310 nan 0.000 0.479 152 V N 6.548 126.461 119.914 -0.002 0.000 2.383 152 V HA 0.318 4.437 4.120 -0.001 0.000 0.275 152 V C 0.520 176.694 176.094 0.133 0.000 1.036 152 V CA -0.855 61.460 62.300 0.024 0.000 0.889 152 V CB 1.193 32.993 31.823 -0.037 0.000 0.985 152 V HN 0.814 nan 8.190 nan 0.000 0.459 153 N N 4.781 123.532 118.700 0.085 0.000 3.178 153 N HA 0.129 4.868 4.740 -0.001 0.000 0.300 153 N C -0.261 175.259 175.510 0.017 0.000 1.242 153 N CA -0.072 53.001 53.050 0.038 0.000 1.192 153 N CB 0.111 38.600 38.487 0.004 0.000 1.463 153 N HN 0.770 nan 8.380 nan 0.000 0.539 154 Y N -0.593 119.750 120.300 0.073 0.000 2.457 154 Y HA 0.206 4.755 4.550 -0.002 0.000 0.341 154 Y C 0.717 176.620 175.900 0.004 0.000 1.240 154 Y CA -0.932 57.187 58.100 0.030 0.000 1.437 154 Y CB 0.422 38.897 38.460 0.024 0.000 1.328 154 Y HN 0.013 nan 8.280 nan 0.000 0.588 155 R N 2.938 123.500 120.500 0.103 0.000 2.537 155 R HA 0.290 4.629 4.340 -0.001 0.000 0.280 155 R C -0.392 176.007 176.300 0.166 0.000 1.058 155 R CA -0.268 55.792 56.100 -0.066 0.000 1.057 155 R CB 0.474 30.503 30.300 -0.450 0.000 0.973 155 R HN 0.741 nan 8.270 nan 0.000 0.438 156 R N 1.083 121.694 120.500 0.186 0.000 2.668 156 R HA 0.465 4.804 4.340 -0.001 0.000 0.279 156 R C -0.342 176.101 176.300 0.238 0.000 0.976 156 R CA -0.733 55.491 56.100 0.208 0.000 0.978 156 R CB 1.725 32.053 30.300 0.046 0.000 1.133 156 R HN 0.608 nan 8.270 nan 0.000 0.484 157 A N 2.441 125.380 122.820 0.198 0.000 2.296 157 A HA 0.289 4.608 4.320 -0.001 0.000 0.264 157 A C -1.705 175.859 177.584 -0.034 0.000 1.097 157 A CA -1.251 50.854 52.037 0.113 0.000 0.811 157 A CB -0.105 18.999 19.000 0.174 0.000 1.072 157 A HN 0.575 nan 8.150 nan 0.000 0.495 158 P HA 0.007 nan 4.420 nan 0.000 0.241 158 P C 0.419 177.685 177.300 -0.058 0.000 1.191 158 P CA 0.752 63.822 63.100 -0.051 0.000 0.771 158 P CB 0.242 31.897 31.700 -0.074 0.000 0.929 159 E N -0.346 119.816 120.200 -0.064 0.000 2.077 159 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 159 E C 0.164 176.545 176.600 -0.366 0.000 0.989 159 E CA 1.242 57.509 56.400 -0.221 0.000 0.800 159 E CB -0.805 28.744 29.700 -0.252 0.000 0.746 159 E HN 0.542 nan 8.360 nan 0.000 0.452 160 H N 0.031 119.110 119.070 0.014 0.000 2.638 160 H HA 0.388 4.943 4.556 -0.001 0.000 0.303 160 H C -0.229 175.100 175.328 0.000 0.000 1.034 160 H CA -0.575 55.477 56.048 0.007 0.000 1.225 160 H CB 0.888 30.673 29.762 0.037 0.000 1.394 160 H HN -0.091 nan 8.280 nan 0.000 0.477 161 R N 1.007 121.498 120.500 -0.016 0.000 2.531 161 R HA 0.156 4.496 4.340 -0.001 0.000 0.260 161 R C -0.326 175.738 176.300 -0.394 0.000 1.144 161 R CA -1.074 54.906 56.100 -0.200 0.000 1.171 161 R CB 0.750 30.915 30.300 -0.226 0.000 1.199 161 R HN 0.570 nan 8.270 nan 0.000 0.594 162 Y N 2.894 122.528 120.300 -1.111 0.000 2.987 162 Y HA -0.066 4.483 4.550 -0.001 0.000 0.339 162 Y C -1.654 173.985 175.900 -0.435 0.000 1.272 162 Y CA -0.643 56.830 58.100 -1.045 0.000 1.562 162 Y CB 0.521 38.304 38.460 -1.129 0.000 1.253 162 Y HN 0.383 nan 8.280 nan 0.000 0.604 163 P HA 0.195 nan 4.420 nan 0.000 0.262 163 P C 0.597 177.639 177.300 -0.430 0.000 1.651 163 P CA 0.095 62.533 63.100 -1.104 0.000 1.119 163 P CB -0.292 30.733 31.700 -1.125 0.000 1.552 164 C N 0.532 119.682 119.300 -0.250 0.000 2.398 164 C HA -0.127 4.332 4.460 -0.001 0.000 0.276 164 C C 2.963 177.949 174.990 -0.007 0.000 1.222 164 C CA 1.711 60.686 59.018 -0.071 0.000 1.746 164 C CB -1.612 26.135 27.740 0.011 0.000 2.039 164 C HN 0.356 nan 8.230 nan 0.000 0.470 165 A N -0.658 122.168 122.820 0.010 0.000 1.902 165 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 165 A C 1.906 179.487 177.584 -0.006 0.000 1.181 165 A CA 1.644 53.671 52.037 -0.017 0.000 0.623 165 A CB -1.001 17.902 19.000 -0.163 0.000 0.818 165 A HN 0.763 nan 8.150 nan 0.000 0.443 166 Y N 0.055 120.348 120.300 -0.012 0.000 2.181 166 Y HA -0.239 4.310 4.550 -0.002 0.000 0.288 166 Y C 2.399 178.319 175.900 0.033 0.000 1.146 166 Y CA 0.469 58.549 58.100 -0.033 0.000 1.164 166 Y CB -0.285 38.158 38.460 -0.027 0.000 0.982 166 Y HN 0.278 nan 8.280 nan 0.000 0.515 167 D N 0.374 120.874 120.400 0.167 0.000 2.104 167 D HA -0.174 4.465 4.640 -0.001 0.000 0.194 167 D C 1.579 178.006 176.300 0.213 0.000 0.994 167 D CA 1.512 55.614 54.000 0.170 0.000 0.830 167 D CB -0.472 40.375 40.800 0.078 0.000 0.959 167 D HN 0.354 nan 8.370 nan 0.000 0.452 168 D N -0.098 120.400 120.400 0.163 0.000 2.144 168 D HA -0.082 4.557 4.640 -0.001 0.000 0.199 168 D C 2.150 178.607 176.300 0.262 0.000 0.984 168 D CA 1.281 55.387 54.000 0.177 0.000 0.834 168 D CB -0.577 40.326 40.800 0.173 0.000 0.955 168 D HN 0.285 nan 8.370 nan 0.000 0.465 169 G N 0.019 108.991 108.800 0.288 0.000 2.408 169 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.217 169 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.217 169 G C 1.482 176.618 174.900 0.394 0.000 1.150 169 G CA 0.270 45.618 45.100 0.414 0.000 0.776 169 G HN 0.324 nan 8.290 nan 0.000 0.542 170 W N 1.569 122.953 121.300 0.139 0.000 2.379 170 W HA -0.134 4.525 4.660 -0.001 0.000 0.307 170 W C 2.206 178.807 176.519 0.138 0.000 1.200 170 W CA 1.608 59.025 57.345 0.120 0.000 1.297 170 W CB -0.381 29.127 29.460 0.080 0.000 1.140 170 W HN 0.214 nan 8.180 nan 0.000 0.507 171 T N 1.597 116.233 114.554 0.137 0.000 2.665 171 T HA -0.258 4.091 4.350 -0.001 0.000 0.268 171 T C 2.005 176.726 174.700 0.035 0.000 1.035 171 T CA 2.523 64.640 62.100 0.028 0.000 1.151 171 T CB -0.845 68.072 68.868 0.081 0.000 0.862 171 T HN 0.261 nan 8.240 nan 0.000 0.438 172 A N 1.118 124.007 122.820 0.115 0.000 1.902 172 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 172 A C 2.255 179.943 177.584 0.174 0.000 1.181 172 A CA 1.391 53.525 52.037 0.161 0.000 0.623 172 A CB -0.799 18.305 19.000 0.174 0.000 0.818 172 A HN 0.411 nan 8.150 nan 0.000 0.443 173 L N -0.013 121.260 121.223 0.083 0.000 2.012 173 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 173 L C 2.169 178.953 176.870 -0.143 0.000 1.073 173 L CA 2.257 57.088 54.840 -0.014 0.000 0.748 173 L CB -0.541 41.482 42.059 -0.061 0.000 0.891 173 L HN 0.313 nan 8.230 nan 0.000 0.431 174 K N -1.580 118.626 120.400 -0.324 0.000 2.097 174 K HA -0.228 4.091 4.320 -0.001 0.000 0.205 174 K C 1.997 178.547 176.600 -0.083 0.000 1.050 174 K CA 1.719 57.816 56.287 -0.316 0.000 0.938 174 K CB -0.556 31.667 32.500 -0.462 0.000 0.718 174 K HN 0.510 nan 8.250 nan 0.000 0.442 175 W N 1.795 123.011 121.300 -0.139 0.000 2.358 175 W HA -0.233 4.428 4.660 0.002 0.000 0.303 175 W C 1.762 178.267 176.519 -0.023 0.000 1.208 175 W CA 1.150 58.459 57.345 -0.060 0.000 1.274 175 W CB -0.271 29.169 29.460 -0.032 0.000 1.138 175 W HN -0.275 nan 8.180 nan 0.000 0.515 176 V N 1.205 121.196 119.914 0.127 0.000 2.295 176 V HA -0.367 3.752 4.120 -0.001 0.000 0.246 176 V C 2.384 178.369 176.094 -0.182 0.000 1.049 176 V CA 2.108 64.383 62.300 -0.042 0.000 1.024 176 V CB -0.842 31.083 31.823 0.170 0.000 0.648 176 V HN 0.185 nan 8.190 nan 0.000 0.447 177 M N 0.653 120.170 119.600 -0.138 0.000 2.279 177 M HA -0.100 4.379 4.480 -0.001 0.000 0.264 177 M C 2.289 178.484 176.300 -0.175 0.000 1.062 177 M CA 2.078 57.291 55.300 -0.145 0.000 1.099 177 M CB -1.298 31.221 32.600 -0.134 0.000 1.394 177 M HN 0.643 nan 8.290 nan 0.000 0.426 178 S N -0.941 114.620 115.700 -0.232 0.000 2.558 178 S HA 0.059 4.528 4.470 -0.001 0.000 0.217 178 S C 0.702 175.136 174.600 -0.277 0.000 0.975 178 S CA -0.229 57.835 58.200 -0.227 0.000 0.912 178 S CB 0.057 63.138 63.200 -0.198 0.000 0.776 178 S HN 0.334 nan 8.310 nan 0.000 0.526 179 Q N 1.926 121.503 119.800 -0.372 0.000 2.279 179 Q HA 0.365 4.705 4.340 -0.001 0.000 0.256 179 Q C -2.035 173.883 176.000 -0.137 0.000 0.937 179 Q CA -2.482 53.130 55.803 -0.318 0.000 0.933 179 Q CB 1.022 29.484 28.738 -0.460 0.000 1.189 179 Q HN 0.142 nan 8.270 nan 0.000 0.417 180 P HA -0.181 nan 4.420 nan 0.000 0.216 180 P C 1.139 178.482 177.300 0.073 0.000 1.153 180 P CA 0.986 64.083 63.100 -0.006 0.000 0.858 180 P CB -0.037 31.668 31.700 0.008 0.000 0.789 181 F N -0.078 119.868 119.950 -0.007 0.000 2.120 181 F HA -0.217 4.309 4.527 -0.003 0.000 0.300 181 F C 1.913 177.844 175.800 0.218 0.000 1.095 181 F CA 1.646 59.710 58.000 0.105 0.000 1.249 181 F CB -0.677 38.400 39.000 0.128 0.000 0.995 181 F HN -0.208 nan 8.300 nan 0.000 0.480 182 M N 0.263 119.885 119.600 0.038 0.000 2.460 182 M HA -0.046 4.433 4.480 -0.001 0.000 0.263 182 M C 0.689 176.859 176.300 -0.216 0.000 1.071 182 M CA 0.948 56.228 55.300 -0.033 0.000 1.096 182 M CB -1.171 31.419 32.600 -0.017 0.000 1.408 182 M HN -0.021 nan 8.290 nan 0.000 0.463 183 R N 0.723 121.121 120.500 -0.170 0.000 2.500 183 R HA 0.413 4.752 4.340 -0.001 0.000 0.275 183 R C 0.235 176.400 176.300 -0.224 0.000 1.051 183 R CA -0.096 55.877 56.100 -0.211 0.000 1.088 183 R CB 1.066 31.295 30.300 -0.119 0.000 1.063 183 R HN 0.243 nan 8.270 nan 0.000 0.511 184 S N -0.330 115.218 115.700 -0.253 0.000 2.615 184 S HA 0.729 5.198 4.470 -0.001 0.000 0.268 184 S C -0.239 174.282 174.600 -0.131 0.000 1.146 184 S CA -0.416 57.675 58.200 -0.183 0.000 0.818 184 S CB 1.509 64.492 63.200 -0.362 0.000 1.111 184 S HN 1.067 nan 8.310 nan 0.000 0.465 185 G N 0.327 109.089 108.800 -0.064 0.000 2.741 185 G HA2 0.264 4.223 3.960 -0.001 0.000 0.222 185 G HA3 0.264 4.223 3.960 -0.001 0.000 0.222 185 G C 0.823 175.698 174.900 -0.041 0.000 1.364 185 G CA 0.204 45.275 45.100 -0.049 0.000 0.866 185 G HN 1.965 nan 8.290 nan 0.000 0.555 186 G N 0.263 109.042 108.800 -0.036 0.000 2.587 186 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 186 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 186 G C 1.371 176.250 174.900 -0.035 0.000 1.240 186 G CA 1.824 46.906 45.100 -0.030 0.000 0.794 186 G HN 1.548 nan 8.290 nan 0.000 0.580 187 D N 1.221 121.594 120.400 -0.045 0.000 2.348 187 D HA 0.203 4.842 4.640 -0.001 0.000 0.248 187 D C 1.266 177.532 176.300 -0.057 0.000 1.142 187 D CA 0.674 54.646 54.000 -0.048 0.000 0.904 187 D CB -0.713 40.056 40.800 -0.052 0.000 0.901 187 D HN 0.578 nan 8.370 nan 0.000 0.523 188 A N -0.666 122.118 122.820 -0.059 0.000 2.049 188 A HA 0.036 4.355 4.320 -0.001 0.000 0.263 188 A C 0.557 178.088 177.584 -0.087 0.000 1.316 188 A CA 1.498 53.494 52.037 -0.068 0.000 0.759 188 A CB -2.151 16.821 19.000 -0.047 0.000 1.141 188 A HN 0.904 nan 8.150 nan 0.000 0.325 189 Q N -0.582 119.149 119.800 -0.115 0.000 2.451 189 Q HA 0.874 5.214 4.340 -0.001 0.000 0.281 189 Q C -0.048 175.841 176.000 -0.185 0.000 1.099 189 Q CA -0.004 55.721 55.803 -0.129 0.000 0.806 189 Q CB 1.275 29.948 28.738 -0.109 0.000 1.419 189 Q HN 2.459 nan 8.270 nan 0.000 0.427 190 A N 1.195 123.907 122.820 -0.179 0.000 2.491 190 A HA 0.495 4.814 4.320 -0.001 0.000 0.261 190 A C -0.045 177.418 177.584 -0.201 0.000 1.101 190 A CA -0.118 51.792 52.037 -0.212 0.000 0.772 190 A CB -0.209 18.701 19.000 -0.150 0.000 1.043 190 A HN 0.632 nan 8.150 nan 0.000 0.501 191 R N 2.501 122.853 120.500 -0.246 0.000 2.593 191 R HA 0.341 4.680 4.340 -0.001 0.000 0.282 191 R C -0.851 175.391 176.300 -0.096 0.000 1.300 191 R CA -0.129 55.861 56.100 -0.183 0.000 1.221 191 R CB 0.521 30.728 30.300 -0.155 0.000 1.157 191 R HN 0.489 nan 8.270 nan 0.000 0.555 192 V N 4.253 124.077 119.914 -0.150 0.000 2.465 192 V HA 0.351 4.470 4.120 -0.001 0.000 0.279 192 V C -0.181 175.821 176.094 -0.154 0.000 1.045 192 V CA -0.327 61.946 62.300 -0.045 0.000 0.938 192 V CB 0.867 32.667 31.823 -0.038 0.000 0.986 192 V HN 0.443 nan 8.190 nan 0.000 0.467 193 F N 4.418 124.383 119.950 0.025 0.000 2.495 193 F HA 0.607 5.133 4.527 -0.002 0.000 0.327 193 F C -0.012 175.850 175.800 0.104 0.000 1.103 193 F CA -0.642 57.395 58.000 0.061 0.000 0.949 193 F CB 1.643 40.685 39.000 0.070 0.000 1.142 193 F HN 0.196 nan 8.300 nan 0.000 0.457 194 L N 2.738 124.116 121.223 0.259 0.000 2.295 194 L HA 0.612 4.951 4.340 -0.001 0.000 0.285 194 L C -0.057 176.992 176.870 0.297 0.000 1.035 194 L CA -0.341 54.670 54.840 0.286 0.000 0.806 194 L CB 1.666 43.877 42.059 0.255 0.000 1.214 194 L HN 0.602 nan 8.230 nan 0.000 0.426 195 S N 1.561 117.455 115.700 0.323 0.000 2.564 195 S HA 0.948 5.418 4.470 -0.001 0.000 0.274 195 S C -0.762 173.985 174.600 0.245 0.000 1.124 195 S CA -0.189 58.186 58.200 0.292 0.000 0.869 195 S CB 2.085 65.481 63.200 0.327 0.000 1.105 195 S HN 0.867 nan 8.310 nan 0.000 0.472 196 G N 2.154 111.032 108.800 0.130 0.000 2.519 196 G HA2 0.462 4.422 3.960 -0.001 0.000 0.292 196 G HA3 0.462 4.422 3.960 -0.001 0.000 0.292 196 G C -2.200 172.654 174.900 -0.076 0.000 1.507 196 G CA -0.631 44.380 45.100 -0.149 0.000 0.806 196 G HN 0.768 nan 8.290 nan 0.000 0.523 197 D N -0.305 120.023 120.400 -0.120 0.000 2.272 197 D HA 0.721 5.360 4.640 -0.001 0.000 0.247 197 D C 0.857 177.073 176.300 -0.140 0.000 0.990 197 D CA 0.388 54.333 54.000 -0.092 0.000 0.931 197 D CB 1.654 42.448 40.800 -0.010 0.000 1.195 197 D HN 1.221 nan 8.370 nan 0.000 0.477 198 S N 1.614 117.245 115.700 -0.113 0.000 3.736 198 S HA -0.352 4.118 4.470 -0.001 0.000 0.627 198 S C 1.661 176.020 174.600 -0.402 0.000 2.426 198 S CA 2.834 60.920 58.200 -0.191 0.000 4.022 198 S CB -1.871 61.254 63.200 -0.125 0.000 0.237 198 S HN 1.269 nan 8.310 nan 0.000 0.967 199 S N 1.360 116.691 115.700 -0.615 0.000 2.392 199 S HA -0.061 4.408 4.470 -0.001 0.000 0.232 199 S C 2.234 176.297 174.600 -0.895 0.000 1.041 199 S CA 2.241 59.755 58.200 -1.144 0.000 1.026 199 S CB -1.843 60.217 63.200 -1.899 0.000 0.845 199 S HN 1.779 nan 8.310 nan 0.000 0.465 200 G N 1.322 109.746 108.800 -0.626 0.000 2.432 200 G HA2 0.097 4.056 3.960 -0.001 0.000 0.219 200 G HA3 0.097 4.056 3.960 -0.001 0.000 0.219 200 G C 1.380 176.073 174.900 -0.345 0.000 1.135 200 G CA 0.669 45.470 45.100 -0.498 0.000 0.767 200 G HN 0.681 nan 8.290 nan 0.000 0.550 201 G N 0.702 109.322 108.800 -0.300 0.000 2.402 201 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.216 201 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.216 201 G C 1.699 176.463 174.900 -0.228 0.000 1.162 201 G CA 1.019 45.999 45.100 -0.200 0.000 0.777 201 G HN 0.453 nan 8.290 nan 0.000 0.539 202 N N 0.996 119.478 118.700 -0.364 0.000 2.061 202 N HA -0.126 4.613 4.740 -0.001 0.000 0.193 202 N C 2.332 177.895 175.510 0.089 0.000 1.030 202 N CA 1.424 54.367 53.050 -0.180 0.000 0.856 202 N CB -0.245 38.217 38.487 -0.042 0.000 1.023 202 N HN 0.379 nan 8.380 nan 0.000 0.424 203 I N 1.337 121.844 120.570 -0.105 0.000 2.163 203 I HA -0.259 3.910 4.170 -0.001 0.000 0.243 203 I C 2.593 178.471 176.117 -0.398 0.000 1.085 203 I CA 1.240 62.399 61.300 -0.236 0.000 1.347 203 I CB -0.437 37.112 38.000 -0.751 0.000 1.044 203 I HN 0.141 nan 8.210 nan 0.000 0.408 204 A N 0.360 122.959 122.820 -0.369 0.000 1.892 204 A HA -0.353 3.966 4.320 -0.001 0.000 0.218 204 A C 2.207 179.802 177.584 0.017 0.000 1.188 204 A CA 2.489 54.460 52.037 -0.110 0.000 0.631 204 A CB -1.189 17.875 19.000 0.106 0.000 0.822 204 A HN 0.620 nan 8.150 nan 0.000 0.447 205 H N -1.126 117.942 119.070 -0.003 0.000 2.319 205 H HA -0.191 4.364 4.556 -0.001 0.000 0.299 205 H C 2.027 177.341 175.328 -0.024 0.000 1.092 205 H CA 2.341 58.443 56.048 0.088 0.000 1.302 205 H CB -0.287 29.538 29.762 0.104 0.000 1.373 205 H HN 0.624 nan 8.280 nan 0.000 0.497 206 H N -0.822 118.128 119.070 -0.201 0.000 2.428 206 H HA -0.036 4.519 4.556 -0.002 0.000 0.296 206 H C 2.563 177.723 175.328 -0.281 0.000 1.062 206 H CA 1.282 57.086 56.048 -0.408 0.000 1.350 206 H CB 0.018 29.283 29.762 -0.829 0.000 1.403 206 H HN 0.291 nan 8.280 nan 0.000 0.533 207 V N 1.296 121.166 119.914 -0.074 0.000 2.343 207 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 207 V C 2.861 179.012 176.094 0.095 0.000 1.051 207 V CA 1.547 63.887 62.300 0.068 0.000 1.036 207 V CB -1.011 30.875 31.823 0.105 0.000 0.654 207 V HN 0.434 nan 8.190 nan 0.000 0.451 208 A N -0.156 122.676 122.820 0.020 0.000 1.908 208 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 208 A C 2.408 180.038 177.584 0.077 0.000 1.181 208 A CA 2.178 54.197 52.037 -0.030 0.000 0.627 208 A CB -0.723 18.155 19.000 -0.203 0.000 0.818 208 A HN 0.342 nan 8.150 nan 0.000 0.445 209 V N -0.050 119.914 119.914 0.083 0.000 2.295 209 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 209 V C 2.661 178.742 176.094 -0.022 0.000 1.049 209 V CA 2.360 64.688 62.300 0.046 0.000 1.024 209 V CB -0.799 30.907 31.823 -0.194 0.000 0.648 209 V HN 0.698 nan 8.190 nan 0.000 0.447 210 R N 0.220 120.656 120.500 -0.106 0.000 2.081 210 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 210 R C 2.298 178.468 176.300 -0.217 0.000 1.131 210 R CA 1.604 57.534 56.100 -0.285 0.000 0.960 210 R CB -0.479 29.486 30.300 -0.557 0.000 0.856 210 R HN 0.475 nan 8.270 nan 0.000 0.436 211 A N 0.755 123.628 122.820 0.088 0.000 1.883 211 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 211 A C 2.374 180.036 177.584 0.131 0.000 1.186 211 A CA 1.879 54.087 52.037 0.283 0.000 0.624 211 A CB -0.907 18.243 19.000 0.250 0.000 0.822 211 A HN 0.558 nan 8.150 nan 0.000 0.444 212 A N -0.309 122.564 122.820 0.089 0.000 1.898 212 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 212 A C 1.768 179.389 177.584 0.062 0.000 1.181 212 A CA 1.777 53.869 52.037 0.092 0.000 0.620 212 A CB -0.596 18.510 19.000 0.177 0.000 0.819 212 A HN 0.442 nan 8.150 nan 0.000 0.442 213 D N 0.120 120.533 120.400 0.022 0.000 2.182 213 D HA -0.122 4.517 4.640 -0.001 0.000 0.201 213 D C 1.378 177.678 176.300 -0.001 0.000 0.986 213 D CA 1.294 55.288 54.000 -0.011 0.000 0.847 213 D CB -0.190 40.570 40.800 -0.067 0.000 0.942 213 D HN 0.656 nan 8.370 nan 0.000 0.467 214 E N -0.688 119.524 120.200 0.021 0.000 2.476 214 E HA 0.252 4.601 4.350 -0.001 0.000 0.196 214 E C 1.034 177.698 176.600 0.107 0.000 1.029 214 E CA 0.185 56.631 56.400 0.077 0.000 0.896 214 E CB 0.745 30.533 29.700 0.148 0.000 1.012 214 E HN 0.189 nan 8.360 nan 0.000 0.475 215 G N 1.798 110.647 108.800 0.082 0.000 2.179 215 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.257 215 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.257 215 G C 0.419 175.359 174.900 0.068 0.000 1.010 215 G CA 0.315 45.454 45.100 0.065 0.000 0.736 215 G HN 0.197 nan 8.290 nan 0.000 0.513 216 V N 0.773 120.753 119.914 0.110 0.000 2.488 216 V HA 0.448 4.568 4.120 -0.001 0.000 0.277 216 V C 0.944 177.057 176.094 0.031 0.000 1.046 216 V CA 0.131 62.483 62.300 0.087 0.000 0.986 216 V CB 1.421 33.344 31.823 0.168 0.000 0.989 216 V HN 0.469 nan 8.190 nan 0.000 0.475 217 K N 5.257 125.644 120.400 -0.021 0.000 2.297 217 K HA 0.449 4.768 4.320 -0.001 0.000 0.286 217 K C -0.838 175.696 176.600 -0.110 0.000 1.053 217 K CA -0.356 55.891 56.287 -0.067 0.000 0.940 217 K CB 0.992 33.443 32.500 -0.081 0.000 1.019 217 K HN 0.536 nan 8.250 nan 0.000 0.475 218 V N 5.464 125.287 119.914 -0.151 0.000 2.409 218 V HA 0.225 4.344 4.120 -0.001 0.000 0.291 218 V C 1.205 177.094 176.094 -0.343 0.000 1.020 218 V CA -0.855 61.311 62.300 -0.223 0.000 0.848 218 V CB 1.197 32.904 31.823 -0.193 0.000 0.990 218 V HN 1.131 nan 8.190 nan 0.000 0.430 219 C N 3.297 122.268 119.300 -0.548 0.000 2.446 219 C HA 0.412 4.871 4.460 -0.001 0.000 0.279 219 C C 1.285 175.795 174.990 -0.801 0.000 1.366 219 C CA 0.658 59.218 59.018 -0.763 0.000 1.763 219 C CB -1.118 25.944 27.740 -1.130 0.000 1.929 219 C HN 1.057 nan 8.230 nan 0.000 0.509 220 G N -0.253 108.133 108.800 -0.689 0.000 2.411 220 G HA2 0.377 4.337 3.960 -0.001 0.000 0.295 220 G HA3 0.377 4.337 3.960 -0.001 0.000 0.295 220 G C -2.018 173.008 174.900 0.210 0.000 1.542 220 G CA -0.549 44.525 45.100 -0.044 0.000 0.814 220 G HN 0.061 nan 8.290 nan 0.000 0.557 221 N N -0.333 118.545 118.700 0.297 0.000 2.399 221 N HA 0.663 5.402 4.740 -0.001 0.000 0.295 221 N C -0.716 174.914 175.510 0.199 0.000 1.048 221 N CA -0.433 52.753 53.050 0.228 0.000 0.886 221 N CB 2.059 40.630 38.487 0.139 0.000 1.185 221 N HN 0.431 nan 8.380 nan 0.000 0.487 222 I N 2.483 123.152 120.570 0.164 0.000 2.420 222 I HA 0.316 4.485 4.170 -0.001 0.000 0.282 222 I C -0.681 175.464 176.117 0.048 0.000 1.019 222 I CA -0.404 60.905 61.300 0.015 0.000 1.130 222 I CB 1.118 39.106 38.000 -0.019 0.000 1.262 222 I HN 0.162 nan 8.210 nan 0.000 0.454 223 L N 7.292 128.530 121.223 0.025 0.000 2.325 223 L HA 0.552 4.891 4.340 -0.001 0.000 0.281 223 L C -0.939 175.933 176.870 0.002 0.000 1.004 223 L CA -0.751 54.110 54.840 0.036 0.000 0.823 223 L CB 1.664 43.774 42.059 0.085 0.000 1.236 223 L HN 0.443 nan 8.230 nan 0.000 0.415 224 L N 4.595 125.786 121.223 -0.053 0.000 2.295 224 L HA 0.406 4.745 4.340 -0.001 0.000 0.281 224 L C 0.148 177.001 176.870 -0.029 0.000 1.018 224 L CA -0.298 54.477 54.840 -0.108 0.000 0.841 224 L CB 0.790 42.566 42.059 -0.471 0.000 1.218 224 L HN 0.522 nan 8.230 nan 0.000 0.424 225 N N 1.748 120.502 118.700 0.090 0.000 2.725 225 N HA -0.196 4.543 4.740 -0.001 0.000 0.251 225 N C 0.146 175.658 175.510 0.004 0.000 1.031 225 N CA 0.952 54.072 53.050 0.117 0.000 0.720 225 N CB -0.560 38.058 38.487 0.219 0.000 0.930 225 N HN 0.795 nan 8.380 nan 0.000 0.543 226 A N 0.290 123.075 122.820 -0.059 0.000 2.565 226 A HA 0.163 4.482 4.320 -0.001 0.000 0.237 226 A C 0.985 178.328 177.584 -0.403 0.000 1.053 226 A CA 0.189 52.060 52.037 -0.277 0.000 0.755 226 A CB 0.253 19.069 19.000 -0.306 0.000 0.980 226 A HN 0.467 nan 8.150 nan 0.000 0.506 227 M N 3.371 122.643 119.600 -0.546 0.000 2.084 227 M HA 0.618 5.097 4.480 -0.001 0.000 0.351 227 M C -1.749 174.370 176.300 -0.302 0.000 1.240 227 M CA 0.142 55.273 55.300 -0.281 0.000 1.083 227 M CB -0.255 32.199 32.600 -0.244 0.000 1.593 227 M HN 0.614 nan 8.290 nan 0.000 0.463 228 F N 2.234 122.435 119.950 0.417 0.000 2.629 228 F HA 0.891 5.417 4.527 -0.002 0.000 0.316 228 F C 0.464 176.438 175.800 0.290 0.000 1.081 228 F CA -0.698 57.503 58.000 0.336 0.000 0.954 228 F CB 2.289 41.340 39.000 0.085 0.000 1.337 228 F HN 0.622 nan 8.300 nan 0.000 0.474 229 G N -0.644 108.205 108.800 0.082 0.000 2.782 229 G HA2 0.717 4.676 3.960 -0.001 0.000 0.304 229 G HA3 0.717 4.676 3.960 -0.001 0.000 0.304 229 G C -1.289 173.507 174.900 -0.174 0.000 1.315 229 G CA -0.481 44.555 45.100 -0.107 0.000 0.791 229 G HN 1.099 nan 8.290 nan 0.000 0.519 230 G N -2.363 106.334 108.800 -0.171 0.000 2.387 230 G HA2 0.550 4.509 3.960 -0.001 0.000 0.294 230 G HA3 0.550 4.509 3.960 -0.001 0.000 0.294 230 G C 0.654 175.515 174.900 -0.065 0.000 1.509 230 G CA 1.134 46.168 45.100 -0.111 0.000 0.806 230 G HN 1.403 nan 8.290 nan 0.000 0.546 231 T N -1.661 112.864 114.554 -0.048 0.000 2.777 231 T HA 0.064 4.413 4.350 -0.001 0.000 0.266 231 T C 0.697 175.402 174.700 0.007 0.000 1.040 231 T CA 1.309 63.397 62.100 -0.020 0.000 1.141 231 T CB -0.121 68.735 68.868 -0.020 0.000 0.868 231 T HN 0.416 nan 8.240 nan 0.000 0.444 232 E N 1.775 121.981 120.200 0.010 0.000 2.349 232 E HA 0.352 4.701 4.350 -0.001 0.000 0.262 232 E C -0.020 176.605 176.600 0.041 0.000 1.088 232 E CA -0.519 55.896 56.400 0.025 0.000 0.899 232 E CB 0.659 30.372 29.700 0.021 0.000 1.044 232 E HN 0.291 nan 8.360 nan 0.000 0.420 233 R N 0.747 121.278 120.500 0.052 0.000 2.404 233 R HA 0.280 4.619 4.340 -0.001 0.000 0.291 233 R C 0.481 176.818 176.300 0.063 0.000 1.025 233 R CA -0.435 55.705 56.100 0.068 0.000 0.991 233 R CB 0.116 30.459 30.300 0.073 0.000 1.053 233 R HN 0.618 nan 8.270 nan 0.000 0.479 234 T N -2.431 112.168 114.554 0.074 0.000 2.847 234 T HA 0.107 4.457 4.350 -0.001 0.000 0.279 234 T C 1.179 175.920 174.700 0.068 0.000 0.984 234 T CA -0.745 61.397 62.100 0.069 0.000 0.988 234 T CB 1.405 70.322 68.868 0.081 0.000 1.040 234 T HN 0.525 nan 8.240 nan 0.000 0.528 235 E N 0.616 120.852 120.200 0.060 0.000 2.070 235 E HA -0.213 4.136 4.350 -0.001 0.000 0.197 235 E C 2.280 178.922 176.600 0.070 0.000 1.004 235 E CA 2.099 58.533 56.400 0.058 0.000 0.805 235 E CB -0.546 29.183 29.700 0.049 0.000 0.744 235 E HN 0.829 nan 8.360 nan 0.000 0.451 236 S N 0.252 115.999 115.700 0.078 0.000 2.383 236 S HA -0.173 4.296 4.470 -0.001 0.000 0.229 236 S C 1.890 176.552 174.600 0.105 0.000 1.030 236 S CA 1.355 59.610 58.200 0.091 0.000 1.002 236 S CB -0.378 62.880 63.200 0.097 0.000 0.829 236 S HN 0.290 nan 8.310 nan 0.000 0.467 237 E N 1.278 121.543 120.200 0.108 0.000 2.051 237 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 237 E C 2.558 179.220 176.600 0.104 0.000 0.991 237 E CA 1.125 57.596 56.400 0.120 0.000 0.799 237 E CB -0.127 29.649 29.700 0.126 0.000 0.748 237 E HN 0.551 nan 8.360 nan 0.000 0.449 238 R N 0.303 120.855 120.500 0.086 0.000 2.090 238 R HA -0.060 4.279 4.340 -0.001 0.000 0.228 238 R C 2.467 178.808 176.300 0.068 0.000 1.110 238 R CA 1.032 57.176 56.100 0.073 0.000 0.973 238 R CB -0.188 30.149 30.300 0.061 0.000 0.869 238 R HN 0.050 nan 8.270 nan 0.000 0.440 239 R N 0.951 121.495 120.500 0.072 0.000 2.090 239 R HA -0.023 4.316 4.340 -0.001 0.000 0.228 239 R C 1.587 177.936 176.300 0.082 0.000 1.110 239 R CA 1.100 57.243 56.100 0.071 0.000 0.973 239 R CB 0.051 30.395 30.300 0.073 0.000 0.869 239 R HN 0.160 nan 8.270 nan 0.000 0.440 240 L N 0.916 122.202 121.223 0.105 0.000 2.607 240 L HA 0.135 4.474 4.340 -0.001 0.000 0.228 240 L C 0.056 176.987 176.870 0.101 0.000 1.123 240 L CA -0.446 54.475 54.840 0.135 0.000 0.890 240 L CB 0.140 42.315 42.059 0.194 0.000 1.103 240 L HN 0.144 nan 8.230 nan 0.000 0.468 241 D N 1.090 121.542 120.400 0.087 0.000 2.520 241 D HA 0.093 4.732 4.640 -0.001 0.000 0.243 241 D C 1.391 177.716 176.300 0.042 0.000 1.160 241 D CA 1.391 55.440 54.000 0.081 0.000 0.877 241 D CB 0.732 41.581 40.800 0.081 0.000 1.150 241 D HN 0.308 nan 8.370 nan 0.000 0.494 242 G N 4.222 113.048 108.800 0.043 0.000 2.189 242 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.267 242 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.267 242 G C 1.222 176.064 174.900 -0.097 0.000 0.975 242 G CA 0.755 45.856 45.100 0.000 0.000 0.644 242 G HN 0.592 nan 8.290 nan 0.000 0.537 243 K N -1.119 119.176 120.400 -0.174 0.000 2.262 243 K HA 0.189 4.509 4.320 -0.001 0.000 0.200 243 K C 0.232 176.288 176.600 -0.907 0.000 1.049 243 K CA 0.867 56.858 56.287 -0.494 0.000 0.979 243 K CB 0.402 32.593 32.500 -0.516 0.000 0.773 243 K HN 0.516 nan 8.250 nan 0.000 0.474 244 Y N -0.112 120.071 120.300 -0.196 0.000 2.512 244 Y HA 0.172 4.722 4.550 -0.001 0.000 0.326 244 Y C -0.400 175.264 175.900 -0.393 0.000 1.008 244 Y CA -0.816 56.994 58.100 -0.483 0.000 1.139 244 Y CB -0.068 38.259 38.460 -0.222 0.000 1.137 244 Y HN 0.014 nan 8.280 nan 0.000 0.630 245 F N -2.664 117.341 119.950 0.091 0.000 2.552 245 F HA -0.328 4.198 4.527 -0.001 0.000 0.588 245 F C 0.059 175.890 175.800 0.053 0.000 0.507 245 F CA 0.278 58.290 58.000 0.020 0.000 1.012 245 F CB -1.135 37.857 39.000 -0.014 0.000 1.788 245 F HN -0.028 nan 8.300 nan 0.000 0.260 246 V N 1.098 121.154 119.914 0.237 0.000 2.483 246 V HA 0.644 4.764 4.120 -0.001 0.000 0.295 246 V C 0.342 176.538 176.094 0.169 0.000 1.035 246 V CA 0.041 62.468 62.300 0.211 0.000 0.896 246 V CB 1.761 33.716 31.823 0.219 0.000 0.986 246 V HN 0.266 nan 8.190 nan 0.000 0.447 247 T N 1.353 116.014 114.554 0.179 0.000 2.908 247 T HA 0.608 4.957 4.350 -0.001 0.000 0.290 247 T C 0.800 175.611 174.700 0.186 0.000 1.034 247 T CA -0.715 61.478 62.100 0.155 0.000 1.010 247 T CB 1.550 70.496 68.868 0.130 0.000 1.068 247 T HN 0.273 nan 8.240 nan 0.000 0.481 248 L N 0.825 122.147 121.223 0.166 0.000 2.131 248 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 248 L C 3.201 180.190 176.870 0.199 0.000 1.092 248 L CA 1.229 56.181 54.840 0.187 0.000 0.759 248 L CB -0.464 41.688 42.059 0.154 0.000 0.903 248 L HN 0.802 nan 8.230 nan 0.000 0.435 249 Q N 0.194 120.094 119.800 0.168 0.000 2.061 249 Q HA -0.276 4.063 4.340 -0.001 0.000 0.204 249 Q C 1.829 177.955 176.000 0.211 0.000 0.984 249 Q CA 2.272 58.176 55.803 0.169 0.000 0.846 249 Q CB -0.113 28.702 28.738 0.127 0.000 0.902 249 Q HN 0.730 nan 8.270 nan 0.000 0.421 250 D N -0.530 119.996 120.400 0.210 0.000 2.149 250 D HA -0.158 4.481 4.640 -0.001 0.000 0.201 250 D C 1.731 178.261 176.300 0.385 0.000 0.972 250 D CA 0.703 54.845 54.000 0.237 0.000 0.835 250 D CB -0.139 40.825 40.800 0.274 0.000 0.966 250 D HN -0.035 nan 8.370 nan 0.000 0.476 251 R N 0.727 121.462 120.500 0.391 0.000 2.083 251 R HA -0.116 4.223 4.340 -0.001 0.000 0.237 251 R C 1.642 178.215 176.300 0.454 0.000 1.137 251 R CA 1.542 57.897 56.100 0.426 0.000 0.951 251 R CB -1.002 29.532 30.300 0.391 0.000 0.851 251 R HN 0.381 nan 8.270 nan 0.000 0.434 252 D N -0.626 120.005 120.400 0.386 0.000 2.149 252 D HA -0.184 4.456 4.640 -0.001 0.000 0.198 252 D C 1.686 178.161 176.300 0.293 0.000 0.990 252 D CA 0.775 54.984 54.000 0.348 0.000 0.839 252 D CB -0.406 40.538 40.800 0.240 0.000 0.948 252 D HN 0.296 nan 8.370 nan 0.000 0.460 253 W N 0.421 121.755 121.300 0.056 0.000 2.355 253 W HA -0.244 4.415 4.660 -0.002 0.000 0.309 253 W C 2.059 178.500 176.519 -0.131 0.000 1.206 253 W CA 1.431 58.722 57.345 -0.091 0.000 1.284 253 W CB -0.534 28.782 29.460 -0.241 0.000 1.145 253 W HN 0.011 nan 8.180 nan 0.000 0.502 254 Y N -1.477 119.069 120.300 0.410 0.000 2.181 254 Y HA -0.253 4.296 4.550 -0.001 0.000 0.288 254 Y C 2.221 178.107 175.900 -0.024 0.000 1.146 254 Y CA 1.747 59.958 58.100 0.185 0.000 1.164 254 Y CB -1.107 37.398 38.460 0.076 0.000 0.982 254 Y HN -0.061 nan 8.280 nan 0.000 0.515 255 W N 0.473 121.925 121.300 0.253 0.000 2.358 255 W HA -0.191 4.468 4.660 -0.002 0.000 0.303 255 W C 2.566 179.060 176.519 -0.042 0.000 1.208 255 W CA 1.241 58.652 57.345 0.110 0.000 1.274 255 W CB -0.253 29.274 29.460 0.112 0.000 1.138 255 W HN -0.099 nan 8.180 nan 0.000 0.515 256 K N 0.491 120.957 120.400 0.110 0.000 2.103 256 K HA -0.193 4.127 4.320 -0.001 0.000 0.207 256 K C 2.131 178.596 176.600 -0.225 0.000 1.048 256 K CA 1.641 57.868 56.287 -0.100 0.000 0.930 256 K CB -0.350 32.028 32.500 -0.203 0.000 0.716 256 K HN 0.091 nan 8.250 nan 0.000 0.444 257 A N -0.250 122.370 122.820 -0.334 0.000 1.969 257 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 257 A C 1.968 179.470 177.584 -0.137 0.000 1.169 257 A CA 1.204 53.021 52.037 -0.366 0.000 0.635 257 A CB -0.574 18.108 19.000 -0.531 0.000 0.810 257 A HN 0.557 nan 8.150 nan 0.000 0.445 258 Y N -0.052 120.122 120.300 -0.210 0.000 2.343 258 Y HA 0.342 4.891 4.550 -0.002 0.000 0.294 258 Y C 0.724 176.476 175.900 -0.248 0.000 1.122 258 Y CA -0.286 57.644 58.100 -0.283 0.000 1.173 258 Y CB -0.141 37.956 38.460 -0.606 0.000 1.077 258 Y HN 0.124 nan 8.280 nan 0.000 0.542 259 L N 2.249 123.300 121.223 -0.287 0.000 2.464 259 L HA 0.198 4.537 4.340 -0.001 0.000 0.264 259 L C -1.971 174.676 176.870 -0.373 0.000 1.199 259 L CA -2.008 52.562 54.840 -0.451 0.000 0.818 259 L CB -0.121 41.759 42.059 -0.299 0.000 1.102 259 L HN 0.007 nan 8.230 nan 0.000 0.473 260 P HA -0.039 nan 4.420 nan 0.000 0.267 260 P C 0.089 177.295 177.300 -0.156 0.000 1.201 260 P CA 0.130 63.107 63.100 -0.206 0.000 0.775 260 P CB 0.510 32.129 31.700 -0.136 0.000 0.854 261 E N 1.055 121.185 120.200 -0.116 0.000 2.160 261 E HA -0.218 4.131 4.350 -0.001 0.000 0.195 261 E C 0.945 177.500 176.600 -0.074 0.000 0.991 261 E CA 1.568 57.911 56.400 -0.096 0.000 0.810 261 E CB -0.196 29.456 29.700 -0.079 0.000 0.742 261 E HN 0.582 nan 8.360 nan 0.000 0.466 262 D N -0.652 119.711 120.400 -0.061 0.000 2.328 262 D HA 0.099 4.739 4.640 -0.001 0.000 0.221 262 D C 0.171 176.448 176.300 -0.039 0.000 1.072 262 D CA 0.006 53.980 54.000 -0.043 0.000 0.850 262 D CB 0.036 40.818 40.800 -0.029 0.000 0.922 262 D HN 0.074 nan 8.370 nan 0.000 0.516 263 A N 0.550 123.336 122.820 -0.057 0.000 2.269 263 A HA 0.595 4.914 4.320 -0.001 0.000 0.319 263 A C -0.192 177.364 177.584 -0.047 0.000 1.110 263 A CA -0.518 51.495 52.037 -0.040 0.000 0.847 263 A CB 0.958 19.909 19.000 -0.083 0.000 1.161 263 A HN 0.244 nan 8.150 nan 0.000 0.497 264 D N -1.317 119.065 120.400 -0.030 0.000 2.687 264 D HA 0.338 4.977 4.640 -0.001 0.000 0.264 264 D C 0.398 176.658 176.300 -0.066 0.000 1.091 264 D CA -0.725 53.251 54.000 -0.040 0.000 1.123 264 D CB 0.531 41.313 40.800 -0.031 0.000 1.407 264 D HN 0.325 nan 8.370 nan 0.000 0.591 265 R N -0.868 119.576 120.500 -0.093 0.000 2.316 265 R HA 0.023 4.362 4.340 -0.001 0.000 0.202 265 R C -0.044 176.141 176.300 -0.192 0.000 1.029 265 R CA 0.551 56.525 56.100 -0.209 0.000 1.018 265 R CB -0.089 30.079 30.300 -0.221 0.000 0.888 265 R HN 0.413 nan 8.270 nan 0.000 0.471 266 D N -0.292 120.046 120.400 -0.103 0.000 2.328 266 D HA -0.052 4.587 4.640 -0.001 0.000 0.226 266 D C 0.279 176.533 176.300 -0.076 0.000 1.066 266 D CA 0.333 54.281 54.000 -0.087 0.000 0.861 266 D CB -0.178 40.583 40.800 -0.065 0.000 0.912 266 D HN 0.176 nan 8.370 nan 0.000 0.521 267 H N 1.823 120.787 119.070 -0.176 0.000 2.972 267 H HA -0.014 4.541 4.556 -0.002 0.000 0.343 267 H C -1.481 173.742 175.328 -0.175 0.000 1.054 267 H CA -0.802 55.129 56.048 -0.195 0.000 1.412 267 H CB 1.579 31.188 29.762 -0.256 0.000 1.385 267 H HN -0.096 nan 8.280 nan 0.000 0.600 268 P HA -0.094 nan 4.420 nan 0.000 0.222 268 P C 1.057 178.453 177.300 0.159 0.000 1.147 268 P CA 1.467 64.519 63.100 -0.079 0.000 0.790 268 P CB -0.021 31.587 31.700 -0.152 0.000 0.780 269 A N -0.481 122.531 122.820 0.319 0.000 1.933 269 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 269 A C 2.539 180.385 177.584 0.437 0.000 1.175 269 A CA 1.863 54.092 52.037 0.320 0.000 0.628 269 A CB -1.721 17.401 19.000 0.203 0.000 0.814 269 A HN 0.348 nan 8.150 nan 0.000 0.444 270 C N -1.108 118.262 119.300 0.117 0.000 2.519 270 C HA 0.185 4.644 4.460 -0.001 0.000 0.281 270 C C 1.011 175.942 174.990 -0.098 0.000 1.331 270 C CA 1.012 59.834 59.018 -0.327 0.000 1.725 270 C CB -0.777 26.465 27.740 -0.831 0.000 2.079 270 C HN 0.563 nan 8.230 nan 0.000 0.496 271 N N 0.104 118.770 118.700 -0.057 0.000 2.791 271 N HA 0.330 5.069 4.740 -0.001 0.000 0.265 271 N C -1.880 173.566 175.510 -0.107 0.000 1.580 271 N CA -1.709 51.299 53.050 -0.071 0.000 0.809 271 N CB 0.925 39.354 38.487 -0.096 0.000 1.178 271 N HN 0.307 nan 8.380 nan 0.000 0.499 272 P HA -0.003 nan 4.420 nan 0.000 0.225 272 P C 0.108 177.031 177.300 -0.630 0.000 1.148 272 P CA 0.891 63.748 63.100 -0.405 0.000 0.779 272 P CB 0.033 31.359 31.700 -0.624 0.000 0.780 273 F N -0.889 119.000 119.950 -0.101 0.000 2.735 273 F HA 0.426 4.952 4.527 -0.002 0.000 0.308 273 F C 1.728 177.478 175.800 -0.083 0.000 1.112 273 F CA -0.730 57.208 58.000 -0.104 0.000 1.235 273 F CB -0.195 38.717 39.000 -0.145 0.000 1.027 273 F HN -0.151 nan 8.300 nan 0.000 0.528 274 G N 0.735 109.555 108.800 0.034 0.000 2.531 274 G HA2 0.252 4.212 3.960 -0.001 0.000 0.253 274 G HA3 0.252 4.212 3.960 -0.001 0.000 0.253 274 G C -1.394 173.501 174.900 -0.007 0.000 1.439 274 G CA -0.767 44.339 45.100 0.009 0.000 1.056 274 G HN -0.076 nan 8.290 nan 0.000 0.555 275 P HA -0.078 nan 4.420 nan 0.000 0.216 275 P C 1.020 178.295 177.300 -0.042 0.000 1.150 275 P CA 1.043 64.126 63.100 -0.028 0.000 0.843 275 P CB 0.188 31.868 31.700 -0.033 0.000 0.787 276 N N -1.083 117.579 118.700 -0.064 0.000 2.251 276 N HA 0.111 4.851 4.740 -0.001 0.000 0.217 276 N C 1.022 176.477 175.510 -0.093 0.000 1.124 276 N CA 0.180 53.176 53.050 -0.090 0.000 0.843 276 N CB 0.323 38.728 38.487 -0.136 0.000 1.024 276 N HN 0.107 nan 8.380 nan 0.000 0.501 277 G N 0.468 109.231 108.800 -0.062 0.000 2.553 277 G HA2 0.318 4.277 3.960 -0.001 0.000 0.278 277 G HA3 0.318 4.277 3.960 -0.001 0.000 0.278 277 G C -0.196 174.682 174.900 -0.036 0.000 1.349 277 G CA -0.361 44.699 45.100 -0.067 0.000 1.037 277 G HN 0.195 nan 8.290 nan 0.000 0.508 278 R N -0.302 120.181 120.500 -0.029 0.000 2.512 278 R HA 0.259 4.599 4.340 -0.001 0.000 0.291 278 R C -0.584 175.777 176.300 0.102 0.000 1.097 278 R CA -0.807 55.298 56.100 0.008 0.000 0.940 278 R CB 1.060 31.343 30.300 -0.029 0.000 1.198 278 R HN 0.395 nan 8.270 nan 0.000 0.429 279 R N 3.598 124.171 120.500 0.121 0.000 2.641 279 R HA 0.192 4.531 4.340 -0.001 0.000 0.269 279 R C 0.659 177.021 176.300 0.103 0.000 1.074 279 R CA -0.310 55.880 56.100 0.150 0.000 1.133 279 R CB 0.377 30.702 30.300 0.041 0.000 1.029 279 R HN 0.662 nan 8.270 nan 0.000 0.488 280 L N 0.795 122.083 121.223 0.108 0.000 2.857 280 L HA 0.260 4.599 4.340 -0.001 0.000 0.249 280 L C 1.113 178.084 176.870 0.168 0.000 1.172 280 L CA -0.301 54.598 54.840 0.098 0.000 0.980 280 L CB 0.472 42.522 42.059 -0.014 0.000 1.299 280 L HN 0.687 nan 8.230 nan 0.000 0.535 281 G N -0.129 108.687 108.800 0.027 0.000 2.257 281 G HA2 0.241 4.201 3.960 -0.001 0.000 0.235 281 G HA3 0.241 4.201 3.960 -0.001 0.000 0.235 281 G C 1.193 176.104 174.900 0.018 0.000 1.225 281 G CA 0.575 45.646 45.100 -0.048 0.000 0.878 281 G HN 0.488 nan 8.290 nan 0.000 0.505 282 G N 1.016 109.822 108.800 0.009 0.000 2.212 282 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.266 282 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.266 282 G C 0.535 175.505 174.900 0.116 0.000 0.978 282 G CA 0.554 45.685 45.100 0.052 0.000 0.632 282 G HN 0.789 nan 8.290 nan 0.000 0.537 283 L N 1.715 123.057 121.223 0.198 0.000 2.395 283 L HA 0.389 4.728 4.340 -0.001 0.000 0.269 283 L C -1.393 175.616 176.870 0.230 0.000 1.133 283 L CA -1.896 53.053 54.840 0.182 0.000 0.812 283 L CB 0.935 43.086 42.059 0.153 0.000 1.125 283 L HN -0.081 nan 8.230 nan 0.000 0.452 284 P HA 0.039 nan 4.420 nan 0.000 0.226 284 P C -0.536 176.830 177.300 0.110 0.000 1.783 284 P CA -0.029 63.146 63.100 0.125 0.000 0.980 284 P CB -0.457 31.283 31.700 0.067 0.000 1.967 285 F N 2.120 122.018 119.950 -0.086 0.000 2.418 285 F HA 0.433 4.960 4.527 -0.001 0.000 0.341 285 F C 0.716 176.434 175.800 -0.137 0.000 1.120 285 F CA -0.617 57.240 58.000 -0.238 0.000 1.232 285 F CB 0.827 39.416 39.000 -0.686 0.000 1.175 285 F HN 0.212 nan 8.300 nan 0.000 0.569 286 A N 5.830 128.182 122.820 -0.779 0.000 2.520 286 A HA 0.147 4.466 4.320 -0.001 0.000 0.235 286 A C 0.204 177.676 177.584 -0.187 0.000 1.065 286 A CA -0.399 51.351 52.037 -0.477 0.000 0.764 286 A CB -0.077 18.585 19.000 -0.563 0.000 1.002 286 A HN 0.796 nan 8.150 nan 0.000 0.502 287 K N 1.104 121.516 120.400 0.019 0.000 2.380 287 K HA 0.289 4.608 4.320 -0.001 0.000 0.267 287 K C -0.289 176.546 176.600 0.392 0.000 0.990 287 K CA 0.356 56.797 56.287 0.257 0.000 0.946 287 K CB 0.440 33.078 32.500 0.229 0.000 0.937 287 K HN 0.607 nan 8.250 nan 0.000 0.491 288 S N 1.617 117.566 115.700 0.416 0.000 2.521 288 S HA 0.366 4.835 4.470 -0.001 0.000 0.295 288 S C -1.254 173.347 174.600 0.001 0.000 1.098 288 S CA -0.818 57.533 58.200 0.252 0.000 0.999 288 S CB 1.205 64.579 63.200 0.288 0.000 1.034 288 S HN 0.387 nan 8.310 nan 0.000 0.483 289 L N 4.275 125.237 121.223 -0.436 0.000 2.298 289 L HA 0.646 4.985 4.340 -0.001 0.000 0.284 289 L C -1.419 175.339 176.870 -0.187 0.000 1.013 289 L CA -0.234 54.275 54.840 -0.551 0.000 0.824 289 L CB 0.416 41.750 42.059 -1.209 0.000 1.221 289 L HN 0.650 nan 8.230 nan 0.000 0.418 290 I N 6.794 127.339 120.570 -0.041 0.000 2.420 290 I HA 0.358 4.527 4.170 -0.001 0.000 0.282 290 I C -0.666 175.487 176.117 0.060 0.000 1.019 290 I CA -0.369 60.970 61.300 0.065 0.000 1.130 290 I CB 1.369 39.471 38.000 0.169 0.000 1.262 290 I HN 0.505 nan 8.210 nan 0.000 0.454 291 I N 7.091 127.700 120.570 0.065 0.000 2.331 291 I HA 0.354 4.523 4.170 -0.001 0.000 0.292 291 I C -0.405 175.799 176.117 0.145 0.000 0.998 291 I CA -0.558 60.805 61.300 0.105 0.000 1.267 291 I CB 1.524 39.605 38.000 0.135 0.000 1.386 291 I HN 0.175 nan 8.210 nan 0.000 0.476 292 V N 4.827 124.810 119.914 0.116 0.000 2.483 292 V HA 0.306 4.425 4.120 -0.001 0.000 0.297 292 V C -0.077 176.041 176.094 0.040 0.000 1.027 292 V CA -0.687 61.677 62.300 0.107 0.000 0.855 292 V CB 1.722 33.597 31.823 0.086 0.000 0.995 292 V HN 0.708 nan 8.190 nan 0.000 0.424 293 S N 3.293 119.047 115.700 0.090 0.000 2.481 293 S HA 0.267 4.736 4.470 -0.001 0.000 0.276 293 S C 1.406 175.989 174.600 -0.028 0.000 1.247 293 S CA 0.218 58.406 58.200 -0.021 0.000 1.053 293 S CB 1.393 64.667 63.200 0.125 0.000 0.925 293 S HN 1.048 nan 8.310 nan 0.000 0.491 294 G N 2.421 111.160 108.800 -0.101 0.000 2.471 294 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.219 294 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.219 294 G C 0.738 175.613 174.900 -0.043 0.000 1.125 294 G CA 0.368 45.436 45.100 -0.053 0.000 0.775 294 G HN 0.672 nan 8.290 nan 0.000 0.548 295 L N 0.670 121.835 121.223 -0.097 0.000 2.685 295 L HA 0.241 4.580 4.340 -0.001 0.000 0.233 295 L C 0.039 176.927 176.870 0.030 0.000 1.173 295 L CA -0.396 54.360 54.840 -0.140 0.000 0.961 295 L CB 0.239 41.947 42.059 -0.585 0.000 1.217 295 L HN -0.009 nan 8.230 nan 0.000 0.478 296 D N 1.513 121.964 120.400 0.084 0.000 2.316 296 D HA 0.084 4.723 4.640 -0.001 0.000 0.245 296 D C 1.329 177.719 176.300 0.150 0.000 1.171 296 D CA -0.361 53.728 54.000 0.149 0.000 0.856 296 D CB 1.436 42.332 40.800 0.159 0.000 1.090 296 D HN 0.207 nan 8.370 nan 0.000 0.476 297 L N 2.479 123.806 121.223 0.174 0.000 2.263 297 L HA -0.105 4.235 4.340 -0.001 0.000 0.216 297 L C 1.325 178.292 176.870 0.162 0.000 1.111 297 L CA 1.772 56.711 54.840 0.165 0.000 0.773 297 L CB -0.890 41.271 42.059 0.169 0.000 0.906 297 L HN 0.409 nan 8.230 nan 0.000 0.439 298 T N -3.619 111.041 114.554 0.176 0.000 3.188 298 T HA 0.058 4.407 4.350 -0.001 0.000 0.250 298 T C 1.819 176.624 174.700 0.174 0.000 1.077 298 T CA 0.150 62.364 62.100 0.190 0.000 0.967 298 T CB -1.093 67.914 68.868 0.231 0.000 1.006 298 T HN 0.679 nan 8.240 nan 0.000 0.552 299 C N 0.591 119.978 119.300 0.145 0.000 2.403 299 C HA -0.106 4.354 4.460 -0.001 0.000 0.277 299 C C 2.189 177.254 174.990 0.126 0.000 1.248 299 C CA 0.760 59.855 59.018 0.128 0.000 1.762 299 C CB -1.249 26.546 27.740 0.093 0.000 2.014 299 C HN 0.409 nan 8.230 nan 0.000 0.486 300 D N 1.279 121.748 120.400 0.115 0.000 2.116 300 D HA -0.134 4.505 4.640 -0.001 0.000 0.193 300 D C 2.537 178.908 176.300 0.117 0.000 0.998 300 D CA 1.539 55.599 54.000 0.100 0.000 0.836 300 D CB -0.435 40.419 40.800 0.089 0.000 0.951 300 D HN 0.653 nan 8.370 nan 0.000 0.449 301 R N 0.311 120.902 120.500 0.152 0.000 2.115 301 R HA -0.050 4.289 4.340 -0.001 0.000 0.230 301 R C 2.344 178.777 176.300 0.221 0.000 1.111 301 R CA 0.772 56.978 56.100 0.177 0.000 0.976 301 R CB -0.259 30.179 30.300 0.230 0.000 0.870 301 R HN 0.377 nan 8.270 nan 0.000 0.445 302 Q N 0.710 120.662 119.800 0.252 0.000 2.119 302 Q HA -0.054 4.285 4.340 -0.001 0.000 0.201 302 Q C 2.214 178.361 176.000 0.246 0.000 0.972 302 Q CA 1.065 57.044 55.803 0.293 0.000 0.847 302 Q CB -0.037 28.847 28.738 0.245 0.000 0.903 302 Q HN 0.345 nan 8.270 nan 0.000 0.433 303 L N 0.021 121.341 121.223 0.161 0.000 2.109 303 L HA -0.097 4.242 4.340 -0.001 0.000 0.207 303 L C 2.458 179.370 176.870 0.070 0.000 1.086 303 L CA 0.784 55.688 54.840 0.106 0.000 0.760 303 L CB -0.479 41.623 42.059 0.072 0.000 0.910 303 L HN 0.198 nan 8.230 nan 0.000 0.437 304 A N -0.661 122.201 122.820 0.072 0.000 1.930 304 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 304 A C 2.171 179.746 177.584 -0.015 0.000 1.175 304 A CA 1.213 53.259 52.037 0.015 0.000 0.627 304 A CB -0.800 18.216 19.000 0.028 0.000 0.815 304 A HN 0.474 nan 8.150 nan 0.000 0.443 305 Y N 0.890 121.150 120.300 -0.065 0.000 2.081 305 Y HA -0.218 4.331 4.550 -0.002 0.000 0.280 305 Y C 2.606 178.450 175.900 -0.093 0.000 1.163 305 Y CA 1.730 59.771 58.100 -0.097 0.000 1.135 305 Y CB -0.580 37.723 38.460 -0.262 0.000 0.970 305 Y HN 0.309 nan 8.280 nan 0.000 0.498 306 A N 0.286 123.090 122.820 -0.026 0.000 1.883 306 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 306 A C 1.976 179.443 177.584 -0.195 0.000 1.186 306 A CA 2.087 54.069 52.037 -0.091 0.000 0.624 306 A CB -1.031 18.000 19.000 0.051 0.000 0.822 306 A HN 0.584 nan 8.150 nan 0.000 0.444 307 D N 0.027 120.330 120.400 -0.161 0.000 2.116 307 D HA -0.115 4.525 4.640 -0.001 0.000 0.193 307 D C 2.242 178.360 176.300 -0.304 0.000 0.998 307 D CA 1.699 55.590 54.000 -0.182 0.000 0.836 307 D CB -0.483 40.239 40.800 -0.130 0.000 0.951 307 D HN 0.434 nan 8.370 nan 0.000 0.449 308 A N 0.569 123.101 122.820 -0.480 0.000 1.902 308 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 308 A C 2.443 179.573 177.584 -0.757 0.000 1.181 308 A CA 0.907 52.471 52.037 -0.788 0.000 0.623 308 A CB -0.776 17.347 19.000 -1.462 0.000 0.818 308 A HN 0.214 nan 8.150 nan 0.000 0.443 309 L N -1.236 119.588 121.223 -0.665 0.000 2.012 309 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 309 L C 2.923 179.689 176.870 -0.173 0.000 1.073 309 L CA 1.631 56.270 54.840 -0.333 0.000 0.748 309 L CB -0.504 41.420 42.059 -0.226 0.000 0.891 309 L HN 0.381 nan 8.230 nan 0.000 0.431 310 R N 0.076 120.463 120.500 -0.188 0.000 2.073 310 R HA -0.188 4.151 4.340 -0.001 0.000 0.234 310 R C 2.175 178.374 176.300 -0.169 0.000 1.134 310 R CA 1.611 57.627 56.100 -0.140 0.000 0.952 310 R CB -0.244 29.977 30.300 -0.131 0.000 0.850 310 R HN 0.426 nan 8.270 nan 0.000 0.433 311 E N 0.126 120.201 120.200 -0.209 0.000 2.219 311 E HA -0.190 4.159 4.350 -0.001 0.000 0.198 311 E C 0.828 177.298 176.600 -0.217 0.000 0.998 311 E CA 1.201 57.479 56.400 -0.204 0.000 0.818 311 E CB 0.012 29.575 29.700 -0.229 0.000 0.741 311 E HN 0.304 nan 8.360 nan 0.000 0.477 312 D N -1.202 119.040 120.400 -0.262 0.000 2.328 312 D HA 0.070 4.709 4.640 -0.001 0.000 0.226 312 D C 0.928 176.949 176.300 -0.466 0.000 1.066 312 D CA 0.730 54.554 54.000 -0.293 0.000 0.861 312 D CB 0.712 41.381 40.800 -0.217 0.000 0.912 312 D HN 0.290 nan 8.370 nan 0.000 0.521 313 G N 0.775 109.363 108.800 -0.354 0.000 2.141 313 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.242 313 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.242 313 G C 0.156 174.886 174.900 -0.284 0.000 0.982 313 G CA -0.323 44.593 45.100 -0.306 0.000 0.662 313 G HN 0.375 nan 8.290 nan 0.000 0.527 314 H N -0.207 118.873 119.070 0.017 0.000 2.496 314 H HA 0.416 4.971 4.556 -0.002 0.000 0.342 314 H C 0.040 175.436 175.328 0.113 0.000 1.170 314 H CA -0.461 55.653 56.048 0.110 0.000 1.274 314 H CB 0.985 30.857 29.762 0.182 0.000 1.538 314 H HN 0.279 nan 8.280 nan 0.000 0.542 315 H N 1.645 120.859 119.070 0.239 0.000 2.690 315 H HA 0.265 4.820 4.556 -0.001 0.000 0.314 315 H C -1.077 174.363 175.328 0.188 0.000 1.069 315 H CA -0.179 55.970 56.048 0.168 0.000 1.436 315 H CB 0.301 30.154 29.762 0.153 0.000 1.462 315 H HN 0.160 nan 8.280 nan 0.000 0.511 316 V N 6.153 125.950 119.914 -0.196 0.000 2.709 316 V HA 0.220 4.339 4.120 -0.001 0.000 0.308 316 V C -0.256 175.783 176.094 -0.092 0.000 1.062 316 V CA -0.905 61.386 62.300 -0.016 0.000 0.901 316 V CB 2.139 33.957 31.823 -0.008 0.000 1.003 316 V HN 0.672 nan 8.190 nan 0.000 0.425 317 K N 3.353 123.791 120.400 0.062 0.000 2.358 317 K HA 0.733 5.052 4.320 -0.001 0.000 0.260 317 K C -1.488 175.127 176.600 0.026 0.000 0.956 317 K CA -0.428 55.894 56.287 0.057 0.000 0.834 317 K CB 1.851 34.440 32.500 0.149 0.000 1.102 317 K HN 0.490 nan 8.250 nan 0.000 0.431 318 V N 4.699 124.628 119.914 0.025 0.000 2.398 318 V HA 0.323 4.442 4.120 -0.001 0.000 0.286 318 V C -0.534 175.578 176.094 0.030 0.000 1.026 318 V CA -0.856 61.464 62.300 0.033 0.000 0.868 318 V CB 1.664 33.508 31.823 0.034 0.000 0.982 318 V HN 0.502 nan 8.190 nan 0.000 0.443 319 V N 5.583 125.515 119.914 0.030 0.000 2.313 319 V HA 0.354 4.473 4.120 -0.001 0.000 0.278 319 V C -0.044 176.052 176.094 0.005 0.000 1.017 319 V CA -0.573 61.743 62.300 0.027 0.000 0.823 319 V CB 1.232 33.079 31.823 0.041 0.000 1.010 319 V HN 0.892 nan 8.190 nan 0.000 0.443 320 Q N 3.236 123.027 119.800 -0.015 0.000 2.296 320 Q HA 0.362 4.701 4.340 -0.001 0.000 0.257 320 Q C -0.813 175.085 176.000 -0.170 0.000 0.942 320 Q CA -0.385 55.383 55.803 -0.058 0.000 0.939 320 Q CB 1.610 30.333 28.738 -0.024 0.000 1.198 320 Q HN 0.753 nan 8.270 nan 0.000 0.429 321 C N 3.906 122.991 119.300 -0.359 0.000 2.170 321 C HA 0.102 4.562 4.460 -0.001 0.000 0.339 321 C C 1.612 176.212 174.990 -0.651 0.000 1.056 321 C CA -0.677 57.769 59.018 -0.954 0.000 1.535 321 C CB -0.625 26.300 27.740 -1.359 0.000 1.785 321 C HN 0.888 nan 8.230 nan 0.000 0.440 322 E N 1.427 121.483 120.200 -0.239 0.000 2.153 322 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 322 E C 0.732 177.312 176.600 -0.034 0.000 0.988 322 E CA 1.422 57.782 56.400 -0.066 0.000 0.811 322 E CB -0.189 29.521 29.700 0.017 0.000 0.746 322 E HN 0.617 nan 8.360 nan 0.000 0.466 323 N N 1.193 119.964 118.700 0.120 0.000 2.383 323 N HA 0.152 4.891 4.740 -0.001 0.000 0.192 323 N C -0.132 175.376 175.510 -0.003 0.000 1.141 323 N CA 0.566 53.654 53.050 0.065 0.000 0.851 323 N CB 0.642 39.192 38.487 0.106 0.000 0.976 323 N HN 0.227 nan 8.380 nan 0.000 0.465 324 A N 0.568 123.301 122.820 -0.145 0.000 2.306 324 A HA 0.532 4.851 4.320 -0.001 0.000 0.314 324 A C 0.778 178.296 177.584 -0.111 0.000 1.164 324 A CA -0.489 51.419 52.037 -0.214 0.000 0.822 324 A CB 0.624 19.156 19.000 -0.779 0.000 1.130 324 A HN 0.199 nan 8.150 nan 0.000 0.496 325 T N -0.941 113.645 114.554 0.054 0.000 2.884 325 T HA 0.590 4.939 4.350 -0.001 0.000 0.277 325 T C 0.574 175.442 174.700 0.279 0.000 0.976 325 T CA -0.063 62.128 62.100 0.152 0.000 0.956 325 T CB 0.407 69.488 68.868 0.354 0.000 1.113 325 T HN 1.717 nan 8.240 nan 0.000 0.554 326 V N -0.927 119.156 119.914 0.281 0.000 3.032 326 V HA 0.458 4.577 4.120 -0.001 0.000 0.307 326 V C 1.669 177.784 176.094 0.034 0.000 1.097 326 V CA 0.289 62.714 62.300 0.208 0.000 1.191 326 V CB -0.717 31.207 31.823 0.168 0.000 0.964 326 V HN 1.920 nan 8.190 nan 0.000 0.494 327 G N 2.964 111.618 108.800 -0.244 0.000 2.196 327 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.268 327 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.268 327 G C 0.319 174.748 174.900 -0.785 0.000 0.975 327 G CA 1.187 45.852 45.100 -0.724 0.000 0.648 327 G HN 2.060 nan 8.290 nan 0.000 0.538 328 F N 0.734 120.428 119.950 -0.428 0.000 2.250 328 F HA -0.005 4.521 4.527 -0.001 0.000 0.301 328 F C 2.158 177.893 175.800 -0.108 0.000 1.077 328 F CA 1.217 59.116 58.000 -0.168 0.000 1.348 328 F CB -0.894 38.126 39.000 0.032 0.000 1.040 328 F HN 0.388 nan 8.300 nan 0.000 0.509 329 Y N -0.206 119.528 120.300 -0.942 0.000 2.632 329 Y HA 0.271 4.820 4.550 -0.001 0.000 0.301 329 Y C 1.391 177.201 175.900 -0.151 0.000 1.172 329 Y CA -0.070 57.693 58.100 -0.562 0.000 1.328 329 Y CB -1.296 36.729 38.460 -0.725 0.000 1.016 329 Y HN 0.219 nan 8.280 nan 0.000 0.529 330 L N 0.098 121.065 121.223 -0.426 0.000 2.477 330 L HA 0.232 4.571 4.340 -0.001 0.000 0.220 330 L C 0.178 176.898 176.870 -0.249 0.000 1.106 330 L CA 0.242 54.899 54.840 -0.304 0.000 0.851 330 L CB 0.230 42.024 42.059 -0.441 0.000 0.994 330 L HN 0.176 nan 8.230 nan 0.000 0.462 331 L N 1.262 122.324 121.223 -0.268 0.000 2.409 331 L HA 0.370 4.709 4.340 -0.001 0.000 0.272 331 L C -2.297 174.171 176.870 -0.671 0.000 0.980 331 L CA -1.507 53.103 54.840 -0.382 0.000 0.826 331 L CB 2.631 44.504 42.059 -0.311 0.000 1.268 331 L HN -0.256 nan 8.230 nan 0.000 0.407 332 P HA 0.112 nan 4.420 nan 0.000 0.220 332 P C -0.583 176.319 177.300 -0.664 0.000 1.806 332 P CA -0.084 62.065 63.100 -1.585 0.000 0.976 332 P CB -0.239 30.872 31.700 -0.981 0.000 1.952 333 N N -0.080 118.377 118.700 -0.405 0.000 2.307 333 N HA 0.060 4.799 4.740 -0.001 0.000 0.248 333 N C -0.554 174.967 175.510 0.018 0.000 1.322 333 N CA -0.327 52.655 53.050 -0.113 0.000 0.861 333 N CB 0.140 38.572 38.487 -0.091 0.000 1.303 333 N HN 0.094 nan 8.380 nan 0.000 0.498 334 T N -4.368 110.232 114.554 0.077 0.000 2.843 334 T HA 0.401 4.751 4.350 -0.001 0.000 0.302 334 T C 0.816 175.660 174.700 0.240 0.000 1.232 334 T CA -0.538 61.650 62.100 0.147 0.000 1.009 334 T CB 1.376 70.343 68.868 0.164 0.000 1.254 334 T HN -0.255 nan 8.240 nan 0.000 0.504 335 V N 0.927 120.924 119.914 0.138 0.000 2.392 335 V HA -0.188 3.931 4.120 -0.001 0.000 0.249 335 V C 2.607 178.809 176.094 0.180 0.000 1.059 335 V CA 1.833 64.218 62.300 0.142 0.000 1.051 335 V CB -1.133 30.660 31.823 -0.049 0.000 0.658 335 V HN 0.884 nan 8.190 nan 0.000 0.455 336 H N -1.343 117.814 119.070 0.144 0.000 2.353 336 H HA -0.192 4.363 4.556 -0.001 0.000 0.300 336 H C 2.119 177.642 175.328 0.324 0.000 1.090 336 H CA 2.016 58.116 56.048 0.087 0.000 1.327 336 H CB -0.551 29.062 29.762 -0.248 0.000 1.383 336 H HN 0.617 nan 8.280 nan 0.000 0.508 337 Y N 1.403 121.937 120.300 0.390 0.000 2.081 337 Y HA -0.307 4.242 4.550 -0.001 0.000 0.280 337 Y C 2.727 178.675 175.900 0.079 0.000 1.163 337 Y CA 1.952 60.197 58.100 0.243 0.000 1.135 337 Y CB -0.318 38.128 38.460 -0.022 0.000 0.970 337 Y HN 0.252 nan 8.280 nan 0.000 0.498 338 H N -0.039 119.226 119.070 0.324 0.000 2.353 338 H HA -0.157 4.398 4.556 -0.002 0.000 0.300 338 H C 2.229 177.605 175.328 0.080 0.000 1.090 338 H CA 1.711 57.860 56.048 0.168 0.000 1.327 338 H CB -0.510 29.378 29.762 0.211 0.000 1.383 338 H HN 0.606 nan 8.280 nan 0.000 0.508 339 E N 0.880 121.228 120.200 0.246 0.000 2.058 339 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 339 E C 2.272 178.952 176.600 0.134 0.000 0.997 339 E CA 1.492 58.001 56.400 0.182 0.000 0.801 339 E CB 0.089 29.919 29.700 0.218 0.000 0.746 339 E HN 0.102 nan 8.360 nan 0.000 0.450 340 V N 1.016 121.020 119.914 0.151 0.000 2.453 340 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 340 V C 2.450 178.549 176.094 0.010 0.000 1.048 340 V CA 1.476 63.849 62.300 0.121 0.000 1.049 340 V CB -0.340 31.650 31.823 0.279 0.000 0.672 340 V HN 0.414 nan 8.190 nan 0.000 0.457 341 M N -0.346 119.199 119.600 -0.093 0.000 2.159 341 M HA -0.185 4.294 4.480 -0.001 0.000 0.263 341 M C 2.137 178.425 176.300 -0.020 0.000 1.063 341 M CA 1.703 56.943 55.300 -0.101 0.000 1.110 341 M CB -1.150 31.324 32.600 -0.211 0.000 1.374 341 M HN 0.533 nan 8.290 nan 0.000 0.411 342 E N 0.411 120.624 120.200 0.023 0.000 2.072 342 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 342 E C 1.821 178.446 176.600 0.041 0.000 0.985 342 E CA 0.932 57.357 56.400 0.042 0.000 0.801 342 E CB 0.215 29.954 29.700 0.066 0.000 0.750 342 E HN 0.382 nan 8.360 nan 0.000 0.452 343 E N 0.581 120.810 120.200 0.049 0.000 2.085 343 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 343 E C 2.270 178.899 176.600 0.049 0.000 0.994 343 E CA 1.036 57.470 56.400 0.058 0.000 0.801 343 E CB -0.187 29.545 29.700 0.053 0.000 0.743 343 E HN 0.474 nan 8.360 nan 0.000 0.453 344 I N 0.793 121.360 120.570 -0.006 0.000 2.179 344 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 344 I C 2.757 178.848 176.117 -0.042 0.000 1.088 344 I CA 1.052 62.316 61.300 -0.059 0.000 1.357 344 I CB -0.365 37.525 38.000 -0.183 0.000 1.051 344 I HN 0.042 nan 8.210 nan 0.000 0.409 345 S N 0.618 116.291 115.700 -0.044 0.000 2.359 345 S HA -0.242 4.227 4.470 -0.001 0.000 0.224 345 S C 1.729 176.322 174.600 -0.011 0.000 1.035 345 S CA 2.012 60.186 58.200 -0.044 0.000 1.018 345 S CB -0.320 62.869 63.200 -0.019 0.000 0.876 345 S HN 0.367 nan 8.310 nan 0.000 0.448 346 D N 0.119 120.542 120.400 0.038 0.000 2.117 346 D HA -0.068 4.571 4.640 -0.001 0.000 0.197 346 D C 1.552 177.905 176.300 0.088 0.000 0.987 346 D CA 0.987 55.023 54.000 0.059 0.000 0.829 346 D CB -0.534 40.316 40.800 0.084 0.000 0.961 346 D HN 0.509 nan 8.370 nan 0.000 0.460 347 F N 1.219 121.150 119.950 -0.032 0.000 2.102 347 F HA -0.104 4.422 4.527 -0.001 0.000 0.298 347 F C 2.130 177.911 175.800 -0.031 0.000 1.105 347 F CA 1.051 59.051 58.000 0.000 0.000 1.239 347 F CB -0.331 38.677 39.000 0.012 0.000 0.991 347 F HN -0.118 nan 8.300 nan 0.000 0.474 348 L N 0.212 121.342 121.223 -0.155 0.000 1.989 348 L HA -0.305 4.035 4.340 -0.001 0.000 0.211 348 L C 2.350 179.086 176.870 -0.223 0.000 1.071 348 L CA 1.576 56.124 54.840 -0.488 0.000 0.749 348 L CB -0.977 40.776 42.059 -0.511 0.000 0.890 348 L HN 0.169 nan 8.230 nan 0.000 0.431 349 N N 0.192 118.818 118.700 -0.124 0.000 2.104 349 N HA -0.169 4.570 4.740 -0.001 0.000 0.190 349 N C 1.806 177.283 175.510 -0.055 0.000 1.024 349 N CA 1.654 54.666 53.050 -0.063 0.000 0.853 349 N CB -0.360 38.107 38.487 -0.034 0.000 1.008 349 N HN 0.337 nan 8.380 nan 0.000 0.424 350 A N 0.450 123.227 122.820 -0.071 0.000 2.015 350 A HA -0.025 4.294 4.320 -0.001 0.000 0.219 350 A C 1.607 179.123 177.584 -0.114 0.000 1.163 350 A CA 1.116 53.106 52.037 -0.079 0.000 0.646 350 A CB -0.111 18.849 19.000 -0.066 0.000 0.806 350 A HN 0.263 nan 8.150 nan 0.000 0.448 351 N N -1.037 117.589 118.700 -0.125 0.000 2.187 351 N HA 0.112 4.851 4.740 -0.001 0.000 0.212 351 N C 0.904 176.419 175.510 0.009 0.000 1.152 351 N CA -0.026 52.954 53.050 -0.117 0.000 0.872 351 N CB 0.757 39.073 38.487 -0.284 0.000 1.025 351 N HN 0.335 nan 8.380 nan 0.000 0.514 352 L N 0.639 121.894 121.223 0.052 0.000 2.162 352 L HA 0.113 4.452 4.340 -0.001 0.000 0.205 352 L C 1.097 177.953 176.870 -0.023 0.000 1.086 352 L CA 1.134 56.009 54.840 0.058 0.000 0.778 352 L CB -0.769 41.319 42.059 0.047 0.000 0.928 352 L HN 0.132 nan 8.230 nan 0.000 0.446 353 Y N 0.000 120.278 120.300 -0.036 0.000 2.660 353 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 353 Y CA 0.000 58.074 58.100 -0.043 0.000 1.940 353 Y CB 0.000 38.441 38.460 -0.031 0.000 1.050 353 Y HN 0.000 nan 8.280 nan 0.000 0.758