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 3ed1_1_D DATA FIRST_RESID 15 DATA SEQUENCE VVPLHTWVLI SNFKLSYNIL RRADGTFERD LGEYLDRRVP ANARPLEGVS DATA SEQUENCE SFDHIIDQSV GLEVRIYRAA XXXXXXXXXX XXXXXXXXXX XXXXAAEPFP 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 0.000 176.170 176.094 0.127 0.000 1.182 15 V CA 0.000 62.359 62.300 0.098 0.000 1.235 15 V CB 0.000 31.906 31.823 0.139 0.000 1.184 16 V N 3.480 123.505 119.914 0.185 0.000 2.407 16 V HA 0.457 4.576 4.120 -0.001 0.000 0.278 16 V C -2.153 174.074 176.094 0.222 0.000 1.037 16 V CA -1.442 61.013 62.300 0.259 0.000 0.900 16 V CB 0.889 32.979 31.823 0.445 0.000 0.983 16 V HN 0.332 nan 8.190 nan 0.000 0.459 17 P HA 0.062 nan 4.420 nan 0.000 0.267 17 P C 0.721 178.150 177.300 0.216 0.000 1.200 17 P CA -0.351 62.845 63.100 0.161 0.000 0.772 17 P CB 0.636 32.418 31.700 0.136 0.000 0.855 18 L N 2.690 124.010 121.223 0.162 0.000 2.042 18 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 18 L C 2.168 179.190 176.870 0.253 0.000 1.076 18 L CA 2.014 56.959 54.840 0.174 0.000 0.749 18 L CB -1.207 40.894 42.059 0.070 0.000 0.893 18 L HN 0.508 nan 8.230 nan 0.000 0.432 19 H N -1.732 117.401 119.070 0.106 0.000 2.389 19 H HA -0.138 4.418 4.556 -0.001 0.000 0.299 19 H C 1.876 177.246 175.328 0.069 0.000 1.081 19 H CA 1.512 57.601 56.048 0.068 0.000 1.345 19 H CB 0.257 30.027 29.762 0.012 0.000 1.393 19 H HN 0.400 nan 8.280 nan 0.000 0.520 20 T N -0.320 114.378 114.554 0.240 0.000 2.708 20 T HA -0.236 4.113 4.350 -0.001 0.000 0.266 20 T C 1.485 176.284 174.700 0.165 0.000 1.037 20 T CA 1.448 63.633 62.100 0.141 0.000 1.146 20 T CB -0.614 68.355 68.868 0.169 0.000 0.865 20 T HN 0.524 nan 8.240 nan 0.000 0.435 21 W N 1.487 122.896 121.300 0.183 0.000 2.335 21 W HA -0.177 4.483 4.660 0.000 0.000 0.311 21 W C 2.182 178.764 176.519 0.106 0.000 1.213 21 W CA 0.839 58.350 57.345 0.277 0.000 1.274 21 W CB -0.543 29.079 29.460 0.271 0.000 1.148 21 W HN -0.046 nan 8.180 nan 0.000 0.498 22 V N 0.599 120.720 119.914 0.346 0.000 2.295 22 V HA -0.313 3.807 4.120 -0.001 0.000 0.246 22 V C 2.156 178.209 176.094 -0.069 0.000 1.049 22 V CA 1.910 64.303 62.300 0.154 0.000 1.024 22 V CB -1.293 30.621 31.823 0.151 0.000 0.648 22 V HN 0.266 nan 8.190 nan 0.000 0.447 23 L N -0.157 121.059 121.223 -0.011 0.000 1.994 23 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 23 L C 2.230 179.001 176.870 -0.164 0.000 1.071 23 L CA 2.104 56.899 54.840 -0.075 0.000 0.745 23 L CB -0.548 41.507 42.059 -0.007 0.000 0.892 23 L HN 0.164 nan 8.230 nan 0.000 0.431 24 I N -0.941 119.414 120.570 -0.359 0.000 2.315 24 I HA -0.180 3.989 4.170 -0.001 0.000 0.248 24 I C 2.493 178.222 176.117 -0.648 0.000 1.117 24 I CA 1.188 62.125 61.300 -0.604 0.000 1.404 24 I CB -1.635 35.598 38.000 -1.278 0.000 1.071 24 I HN 0.245 nan 8.210 nan 0.000 0.419 25 S N 1.246 116.508 115.700 -0.730 0.000 2.382 25 S HA -0.178 4.292 4.470 -0.001 0.000 0.228 25 S C 1.868 176.244 174.600 -0.374 0.000 1.027 25 S CA 1.310 59.167 58.200 -0.571 0.000 0.991 25 S CB -0.383 62.266 63.200 -0.919 0.000 0.823 25 S HN 0.462 nan 8.310 nan 0.000 0.469 26 N N 0.969 119.457 118.700 -0.353 0.000 2.084 26 N HA -0.060 4.680 4.740 -0.001 0.000 0.190 26 N C 1.384 176.631 175.510 -0.437 0.000 1.030 26 N CA 1.268 54.109 53.050 -0.348 0.000 0.849 26 N CB -0.453 37.811 38.487 -0.372 0.000 1.012 26 N HN 0.323 nan 8.380 nan 0.000 0.423 27 F N 1.711 121.366 119.950 -0.492 0.000 2.069 27 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 27 F C 2.554 177.883 175.800 -0.785 0.000 1.113 27 F CA 1.474 58.993 58.000 -0.801 0.000 1.214 27 F CB -0.556 37.951 39.000 -0.821 0.000 0.978 27 F HN 0.095 nan 8.300 nan 0.000 0.474 28 K N 0.736 120.968 120.400 -0.280 0.000 2.032 28 K HA -0.202 4.118 4.320 -0.001 0.000 0.209 28 K C 2.025 178.577 176.600 -0.081 0.000 1.048 28 K CA 1.718 57.926 56.287 -0.132 0.000 0.927 28 K CB -0.464 31.999 32.500 -0.062 0.000 0.712 28 K HN 0.284 nan 8.250 nan 0.000 0.441 29 L N 0.760 121.910 121.223 -0.122 0.000 2.056 29 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 29 L C 2.537 179.378 176.870 -0.049 0.000 1.078 29 L CA 1.240 56.037 54.840 -0.072 0.000 0.749 29 L CB -0.395 41.612 42.059 -0.087 0.000 0.901 29 L HN 0.196 nan 8.230 nan 0.000 0.433 30 S N -0.986 114.655 115.700 -0.099 0.000 2.356 30 S HA -0.174 4.296 4.470 -0.001 0.000 0.223 30 S C 1.949 176.651 174.600 0.170 0.000 1.032 30 S CA 1.118 59.309 58.200 -0.016 0.000 1.005 30 S CB -0.422 62.730 63.200 -0.080 0.000 0.867 30 S HN 0.278 nan 8.310 nan 0.000 0.449 31 Y N 2.567 122.870 120.300 0.005 0.000 2.274 31 Y HA -0.012 4.538 4.550 -0.001 0.000 0.290 31 Y C 2.277 178.191 175.900 0.024 0.000 1.145 31 Y CA -0.126 58.008 58.100 0.056 0.000 1.203 31 Y CB -1.316 37.141 38.460 -0.006 0.000 0.984 31 Y HN 0.199 nan 8.280 nan 0.000 0.533 32 N N 0.494 119.281 118.700 0.145 0.000 2.091 32 N HA -0.200 4.539 4.740 -0.001 0.000 0.193 32 N C 1.797 177.296 175.510 -0.017 0.000 1.021 32 N CA 1.611 54.680 53.050 0.032 0.000 0.862 32 N CB -0.623 37.876 38.487 0.019 0.000 1.018 32 N HN 0.363 nan 8.380 nan 0.000 0.429 33 I N 0.079 120.651 120.570 0.004 0.000 2.928 33 I HA -0.090 4.080 4.170 -0.001 0.000 0.266 33 I C 1.629 177.694 176.117 -0.087 0.000 1.234 33 I CA 0.454 61.734 61.300 -0.032 0.000 1.483 33 I CB 0.050 38.041 38.000 -0.015 0.000 1.097 33 I HN 0.051 nan 8.210 nan 0.000 0.455 34 L N -0.205 120.962 121.223 -0.094 0.000 2.298 34 L HA 0.112 4.451 4.340 -0.001 0.000 0.209 34 L C 0.980 177.610 176.870 -0.399 0.000 1.084 34 L CA 0.176 54.826 54.840 -0.316 0.000 0.816 34 L CB -0.183 41.700 42.059 -0.294 0.000 0.967 34 L HN 0.035 nan 8.230 nan 0.000 0.460 35 R N 1.539 121.859 120.500 -0.301 0.000 2.347 35 R HA 0.247 4.586 4.340 -0.001 0.000 0.304 35 R C -0.307 175.841 176.300 -0.254 0.000 1.072 35 R CA -0.098 55.643 56.100 -0.598 0.000 0.980 35 R CB 0.604 30.099 30.300 -1.341 0.000 0.986 35 R HN 0.161 nan 8.270 nan 0.000 0.448 36 R N 1.398 121.945 120.500 0.078 0.000 2.486 36 R HA 0.236 4.576 4.340 -0.001 0.000 0.286 36 R C 0.897 177.371 176.300 0.290 0.000 0.999 36 R CA -0.298 55.886 56.100 0.140 0.000 0.993 36 R CB 1.365 31.755 30.300 0.150 0.000 1.084 36 R HN 0.697 nan 8.270 nan 0.000 0.487 37 A N 1.869 124.794 122.820 0.176 0.000 1.978 37 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 37 A C 1.271 178.982 177.584 0.211 0.000 1.170 37 A CA 1.950 54.104 52.037 0.195 0.000 0.636 37 A CB -0.421 18.642 19.000 0.106 0.000 0.810 37 A HN 0.858 nan 8.150 nan 0.000 0.448 38 D N -2.224 118.276 120.400 0.166 0.000 2.349 38 D HA 0.273 4.912 4.640 -0.001 0.000 0.224 38 D C 1.142 177.490 176.300 0.079 0.000 1.029 38 D CA 0.924 54.985 54.000 0.101 0.000 0.879 38 D CB -0.596 40.244 40.800 0.067 0.000 0.906 38 D HN 0.794 nan 8.370 nan 0.000 0.528 39 G N -0.201 108.706 108.800 0.178 0.000 2.175 39 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.244 39 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.244 39 G C 0.516 175.416 174.900 0.001 0.000 0.982 39 G CA 0.539 45.585 45.100 -0.089 0.000 0.641 39 G HN 0.797 nan 8.290 nan 0.000 0.527 40 T N -2.082 112.596 114.554 0.207 0.000 2.849 40 T HA 0.743 5.092 4.350 -0.001 0.000 0.276 40 T C -0.367 174.619 174.700 0.476 0.000 0.971 40 T CA -0.413 61.831 62.100 0.240 0.000 0.949 40 T CB 2.403 71.354 68.868 0.139 0.000 1.093 40 T HN 1.118 nan 8.240 nan 0.000 0.545 41 F N -0.017 120.050 119.950 0.196 0.000 2.569 41 F HA 0.390 4.917 4.527 -0.001 0.000 0.312 41 F C -0.318 175.539 175.800 0.094 0.000 1.109 41 F CA -0.993 57.122 58.000 0.191 0.000 0.919 41 F CB 2.056 41.194 39.000 0.230 0.000 1.211 41 F HN 0.561 nan 8.300 nan 0.000 0.446 42 E N 4.893 124.681 120.200 -0.685 0.000 1.999 42 E HA 0.013 4.362 4.350 -0.001 0.000 0.296 42 E C 1.085 177.408 176.600 -0.462 0.000 1.187 42 E CA -0.003 56.117 56.400 -0.468 0.000 1.229 42 E CB 0.253 29.712 29.700 -0.402 0.000 1.131 42 E HN 0.562 nan 8.360 nan 0.000 0.478 43 R N 1.719 122.182 120.500 -0.061 0.000 2.073 43 R HA -0.151 4.189 4.340 -0.001 0.000 0.234 43 R C 0.992 177.362 176.300 0.117 0.000 1.134 43 R CA 1.770 57.996 56.100 0.209 0.000 0.952 43 R CB -0.122 30.343 30.300 0.274 0.000 0.850 43 R HN 0.186 nan 8.270 nan 0.000 0.433 44 D N -0.231 120.204 120.400 0.058 0.000 2.117 44 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 44 D C 1.725 178.070 176.300 0.075 0.000 0.987 44 D CA 1.194 55.231 54.000 0.061 0.000 0.829 44 D CB -0.235 40.579 40.800 0.024 0.000 0.961 44 D HN 0.187 nan 8.370 nan 0.000 0.460 45 L N 0.430 121.664 121.223 0.019 0.000 2.044 45 L HA 0.092 4.432 4.340 -0.001 0.000 0.205 45 L C 2.194 179.135 176.870 0.118 0.000 1.075 45 L CA 1.954 56.820 54.840 0.044 0.000 0.747 45 L CB -1.000 41.034 42.059 -0.040 0.000 0.903 45 L HN 0.078 nan 8.230 nan 0.000 0.435 46 G N -0.748 108.093 108.800 0.069 0.000 2.529 46 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.219 46 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.219 46 G C 1.425 176.461 174.900 0.225 0.000 1.177 46 G CA 0.912 46.130 45.100 0.198 0.000 0.773 46 G HN 0.464 nan 8.290 nan 0.000 0.573 47 E N -0.318 120.002 120.200 0.199 0.000 2.110 47 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 47 E C 2.092 178.778 176.600 0.143 0.000 0.988 47 E CA 0.947 57.442 56.400 0.159 0.000 0.804 47 E CB -0.374 29.410 29.700 0.139 0.000 0.745 47 E HN 0.650 nan 8.360 nan 0.000 0.458 48 Y N 0.952 121.281 120.300 0.048 0.000 2.242 48 Y HA -0.084 4.466 4.550 -0.001 0.000 0.291 48 Y C 2.049 177.963 175.900 0.024 0.000 1.137 48 Y CA 1.167 59.283 58.100 0.027 0.000 1.181 48 Y CB -0.018 38.449 38.460 0.012 0.000 0.989 48 Y HN -0.079 nan 8.280 nan 0.000 0.527 49 L N -0.236 121.050 121.223 0.106 0.000 2.529 49 L HA 0.051 4.390 4.340 -0.001 0.000 0.223 49 L C 0.343 177.208 176.870 -0.009 0.000 1.113 49 L CA 0.007 54.862 54.840 0.025 0.000 0.861 49 L CB -0.332 41.794 42.059 0.112 0.000 1.012 49 L HN 0.063 nan 8.230 nan 0.000 0.461 50 D N 1.204 121.633 120.400 0.048 0.000 2.399 50 D HA -0.020 4.620 4.640 -0.001 0.000 0.241 50 D C 0.244 176.533 176.300 -0.019 0.000 1.133 50 D CA 0.072 54.114 54.000 0.069 0.000 0.890 50 D CB 0.707 41.584 40.800 0.129 0.000 1.201 50 D HN -0.094 nan 8.370 nan 0.000 0.432 51 R N 3.008 123.494 120.500 -0.024 0.000 2.202 51 R HA 0.392 4.732 4.340 -0.001 0.000 0.334 51 R C -0.321 175.972 176.300 -0.011 0.000 1.036 51 R CA -0.387 55.681 56.100 -0.053 0.000 0.878 51 R CB 0.321 30.565 30.300 -0.093 0.000 1.067 51 R HN 0.426 nan 8.270 nan 0.000 0.457 52 R N 2.445 122.929 120.500 -0.025 0.000 2.837 52 R HA 0.522 4.861 4.340 -0.001 0.000 0.271 52 R C -1.079 175.209 176.300 -0.020 0.000 0.993 52 R CA -1.029 55.065 56.100 -0.009 0.000 0.931 52 R CB 2.348 32.643 30.300 -0.008 0.000 1.206 52 R HN 0.441 nan 8.270 nan 0.000 0.474 53 V N -1.311 118.598 119.914 -0.009 0.000 2.962 53 V HA 0.679 4.798 4.120 -0.001 0.000 0.313 53 V C -2.549 173.533 176.094 -0.020 0.000 1.099 53 V CA -2.307 59.982 62.300 -0.017 0.000 0.971 53 V CB 1.872 33.687 31.823 -0.012 0.000 1.028 53 V HN 0.669 nan 8.190 nan 0.000 0.430 54 P HA 0.499 nan 4.420 nan 0.000 0.279 54 P C -0.185 177.073 177.300 -0.069 0.000 1.252 54 P CA -0.106 62.968 63.100 -0.044 0.000 0.811 54 P CB 1.288 32.963 31.700 -0.042 0.000 1.035 55 A N 1.860 124.622 122.820 -0.097 0.000 2.406 55 A HA 0.357 4.677 4.320 -0.001 0.000 0.243 55 A C 0.296 177.778 177.584 -0.170 0.000 1.082 55 A CA 0.113 52.046 52.037 -0.173 0.000 0.786 55 A CB -0.417 18.472 19.000 -0.184 0.000 1.029 55 A HN 0.691 nan 8.150 nan 0.000 0.495 56 N N -0.879 117.666 118.700 -0.258 0.000 2.600 56 N HA 0.368 5.108 4.740 -0.001 0.000 0.272 56 N C 0.138 175.447 175.510 -0.336 0.000 1.095 56 N CA 0.197 53.119 53.050 -0.214 0.000 0.993 56 N CB 1.771 40.178 38.487 -0.133 0.000 1.603 56 N HN 0.597 nan 8.380 nan 0.000 0.526 57 A N 1.822 124.485 122.820 -0.261 0.000 2.067 57 A HA -0.032 4.287 4.320 -0.001 0.000 0.219 57 A C 1.208 178.734 177.584 -0.097 0.000 1.158 57 A CA 0.717 52.623 52.037 -0.219 0.000 0.661 57 A CB -0.129 18.939 19.000 0.113 0.000 0.801 57 A HN 0.479 nan 8.150 nan 0.000 0.452 58 R N 1.064 121.519 120.500 -0.075 0.000 2.370 58 R HA 0.301 4.641 4.340 -0.001 0.000 0.309 58 R C -3.010 173.255 176.300 -0.058 0.000 1.059 58 R CA -1.498 54.577 56.100 -0.042 0.000 0.981 58 R CB -0.590 29.691 30.300 -0.031 0.000 0.972 58 R HN 0.291 nan 8.270 nan 0.000 0.437 59 P HA 0.098 nan 4.420 nan 0.000 0.265 59 P C -0.939 176.346 177.300 -0.026 0.000 1.193 59 P CA -0.234 62.848 63.100 -0.029 0.000 0.765 59 P CB 0.451 32.148 31.700 -0.005 0.000 0.823 60 L N 2.861 124.069 121.223 -0.025 0.000 2.325 60 L HA 0.313 4.653 4.340 -0.001 0.000 0.281 60 L C 0.353 177.218 176.870 -0.008 0.000 1.004 60 L CA -0.130 54.700 54.840 -0.017 0.000 0.823 60 L CB 0.373 42.419 42.059 -0.022 0.000 1.236 60 L HN 0.467 nan 8.230 nan 0.000 0.415 61 E N 4.241 124.438 120.200 -0.006 0.000 2.328 61 E HA -0.276 4.073 4.350 -0.001 0.000 0.233 61 E C 0.989 177.591 176.600 0.004 0.000 1.219 61 E CA 0.797 57.196 56.400 -0.001 0.000 0.717 61 E CB -1.249 28.449 29.700 -0.003 0.000 1.210 61 E HN 1.265 nan 8.360 nan 0.000 0.381 62 G N -1.846 106.956 108.800 0.004 0.000 2.179 62 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.260 62 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.260 62 G C 0.225 175.134 174.900 0.015 0.000 0.977 62 G CA 0.203 45.308 45.100 0.009 0.000 0.641 62 G HN 0.376 nan 8.290 nan 0.000 0.533 63 V N 0.741 120.664 119.914 0.015 0.000 2.604 63 V HA 0.794 4.913 4.120 -0.001 0.000 0.305 63 V C 0.236 176.333 176.094 0.004 0.000 1.043 63 V CA -0.239 62.080 62.300 0.033 0.000 0.888 63 V CB 1.961 33.818 31.823 0.057 0.000 0.995 63 V HN 0.348 nan 8.190 nan 0.000 0.429 64 S N 2.080 117.768 115.700 -0.021 0.000 2.648 64 S HA 0.876 5.345 4.470 -0.001 0.000 0.305 64 S C -0.340 174.027 174.600 -0.388 0.000 1.094 64 S CA -0.688 57.388 58.200 -0.207 0.000 0.983 64 S CB 1.987 65.063 63.200 -0.207 0.000 1.101 64 S HN 1.008 nan 8.310 nan 0.000 0.514 65 S N 0.502 115.724 115.700 -0.797 0.000 2.588 65 S HA 0.865 5.335 4.470 -0.001 0.000 0.275 65 S C -1.620 172.245 174.600 -1.224 0.000 1.130 65 S CA -0.841 56.813 58.200 -0.910 0.000 0.855 65 S CB 0.808 63.552 63.200 -0.761 0.000 1.116 65 S HN 0.476 nan 8.310 nan 0.000 0.472 66 F N 0.129 119.949 119.950 -0.218 0.000 2.588 66 F HA 0.432 4.958 4.527 -0.001 0.000 0.318 66 F C -0.634 175.106 175.800 -0.100 0.000 1.155 66 F CA -0.776 57.158 58.000 -0.109 0.000 0.967 66 F CB 1.653 40.622 39.000 -0.052 0.000 1.236 66 F HN 0.441 nan 8.300 nan 0.000 0.455 67 D N 1.166 121.613 120.400 0.078 0.000 2.256 67 D HA 0.280 4.920 4.640 -0.001 0.000 0.250 67 D C -0.949 175.429 176.300 0.130 0.000 1.093 67 D CA 0.134 54.165 54.000 0.052 0.000 0.882 67 D CB 1.207 42.006 40.800 -0.002 0.000 1.185 67 D HN 0.610 nan 8.370 nan 0.000 0.437 68 H N 0.866 119.909 119.070 -0.044 0.000 2.877 68 H HA 0.407 4.962 4.556 -0.001 0.000 0.347 68 H C -0.908 174.319 175.328 -0.168 0.000 1.042 68 H CA -0.577 55.422 56.048 -0.081 0.000 1.276 68 H CB 0.634 30.351 29.762 -0.075 0.000 1.681 68 H HN 0.225 nan 8.280 nan 0.000 0.521 69 I N 7.259 127.464 120.570 -0.608 0.000 2.396 69 I HA 0.075 4.245 4.170 -0.001 0.000 0.289 69 I C 1.328 177.062 176.117 -0.638 0.000 1.056 69 I CA 0.181 61.189 61.300 -0.486 0.000 1.365 69 I CB 0.748 38.565 38.000 -0.304 0.000 1.407 69 I HN 0.697 nan 8.210 nan 0.000 0.509 70 I N 1.035 121.313 120.570 -0.487 0.000 3.939 70 I HA 0.339 4.509 4.170 -0.001 0.000 0.313 70 I C 0.255 176.208 176.117 -0.274 0.000 1.274 70 I CA 0.301 61.251 61.300 -0.583 0.000 1.301 70 I CB 0.454 37.799 38.000 -1.092 0.000 1.105 70 I HN 0.375 nan 8.210 nan 0.000 0.427 71 D N 2.166 122.454 120.400 -0.186 0.000 2.378 71 D HA 0.269 4.909 4.640 -0.001 0.000 0.265 71 D C 0.880 177.134 176.300 -0.078 0.000 1.229 71 D CA -0.024 53.927 54.000 -0.082 0.000 0.914 71 D CB 1.550 42.326 40.800 -0.040 0.000 1.140 71 D HN 0.266 nan 8.370 nan 0.000 0.516 72 Q N 1.395 121.153 119.800 -0.072 0.000 2.476 72 Q HA 0.237 4.577 4.340 -0.001 0.000 0.215 72 Q C 1.255 177.237 176.000 -0.031 0.000 0.966 72 Q CA 1.365 57.131 55.803 -0.061 0.000 0.976 72 Q CB -0.616 28.089 28.738 -0.055 0.000 0.988 72 Q HN 0.631 nan 8.270 nan 0.000 0.526 73 S N -1.395 114.291 115.700 -0.022 0.000 2.979 73 S HA 0.275 4.745 4.470 -0.001 0.000 0.243 73 S C 1.765 176.361 174.600 -0.007 0.000 1.036 73 S CA 0.996 59.192 58.200 -0.007 0.000 0.846 73 S CB 0.193 63.397 63.200 0.006 0.000 0.806 73 S HN 0.417 nan 8.310 nan 0.000 0.568 74 V N 2.092 121.999 119.914 -0.012 0.000 3.573 74 V HA 0.293 4.412 4.120 -0.001 0.000 0.270 74 V C 1.529 177.603 176.094 -0.033 0.000 1.221 74 V CA 0.918 63.208 62.300 -0.018 0.000 1.163 74 V CB -0.608 31.205 31.823 -0.018 0.000 0.847 74 V HN 1.011 nan 8.190 nan 0.000 0.468 75 G N 1.034 109.811 108.800 -0.039 0.000 2.305 75 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.287 75 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.287 75 G C -0.048 174.812 174.900 -0.068 0.000 1.036 75 G CA 0.622 45.691 45.100 -0.052 0.000 0.887 75 G HN 0.475 nan 8.290 nan 0.000 0.505 76 L N 0.308 121.485 121.223 -0.076 0.000 2.361 76 L HA 0.624 4.964 4.340 -0.001 0.000 0.278 76 L C 0.395 177.190 176.870 -0.125 0.000 1.113 76 L CA -0.153 54.641 54.840 -0.076 0.000 0.849 76 L CB 0.825 42.853 42.059 -0.051 0.000 1.155 76 L HN 0.336 nan 8.230 nan 0.000 0.452 77 E N 3.708 123.850 120.200 -0.097 0.000 2.207 77 E HA 0.655 5.005 4.350 -0.001 0.000 0.270 77 E C -1.385 175.166 176.600 -0.083 0.000 0.927 77 E CA -0.857 55.474 56.400 -0.116 0.000 0.799 77 E CB 1.898 31.550 29.700 -0.081 0.000 1.172 77 E HN 0.536 nan 8.360 nan 0.000 0.404 78 V N 0.712 120.567 119.914 -0.099 0.000 3.001 78 V HA 0.684 4.804 4.120 -0.001 0.000 0.314 78 V C -0.762 175.332 176.094 -0.001 0.000 1.099 78 V CA -1.076 61.201 62.300 -0.038 0.000 0.989 78 V CB 1.842 33.621 31.823 -0.072 0.000 1.040 78 V HN 0.707 nan 8.190 nan 0.000 0.434 79 R N 2.067 122.590 120.500 0.038 0.000 2.387 79 R HA 0.762 5.102 4.340 -0.001 0.000 0.314 79 R C -1.318 174.958 176.300 -0.041 0.000 0.958 79 R CA -0.688 55.383 56.100 -0.048 0.000 0.846 79 R CB 1.456 31.692 30.300 -0.107 0.000 1.147 79 R HN 0.882 nan 8.270 nan 0.000 0.447 80 I N 4.792 125.318 120.570 -0.074 0.000 2.377 80 I HA 0.323 4.492 4.170 -0.001 0.000 0.293 80 I C -1.000 175.100 176.117 -0.029 0.000 0.987 80 I CA -0.812 60.549 61.300 0.101 0.000 1.185 80 I CB 1.285 39.433 38.000 0.247 0.000 1.341 80 I HN 0.567 nan 8.210 nan 0.000 0.455 81 Y N 3.821 124.222 120.300 0.169 0.000 2.446 81 Y HA 0.762 5.312 4.550 -0.001 0.000 0.345 81 Y C 0.127 176.099 175.900 0.120 0.000 0.984 81 Y CA -0.857 57.305 58.100 0.104 0.000 1.058 81 Y CB 1.961 40.447 38.460 0.043 0.000 1.220 81 Y HN 0.547 nan 8.280 nan 0.000 0.455 82 R N -0.517 120.136 120.500 0.256 0.000 2.692 82 R HA 0.936 5.276 4.340 -0.001 0.000 0.269 82 R C -1.347 175.013 176.300 0.098 0.000 1.030 82 R CA -0.961 55.225 56.100 0.143 0.000 0.882 82 R CB 0.421 30.789 30.300 0.113 0.000 1.250 82 R HN 1.182 nan 8.270 nan 0.000 0.465 83 A N 0.628 123.468 122.820 0.035 0.000 2.462 83 A HA 0.762 5.082 4.320 -0.001 0.000 0.243 83 A C 0.604 178.208 177.584 0.033 0.000 1.076 83 A CA 0.319 52.370 52.037 0.024 0.000 0.773 83 A CB -0.178 18.820 19.000 -0.003 0.000 1.010 83 A HN 2.029 nan 8.150 nan 0.000 0.493 110 A N 0.524 123.398 122.820 0.089 0.000 1.854 110 A HA 0.381 4.701 4.320 -0.001 0.000 0.214 110 A C 0.900 178.542 177.584 0.098 0.000 1.192 110 A CA 1.908 53.990 52.037 0.076 0.000 0.611 110 A CB -0.264 18.768 19.000 0.054 0.000 0.832 110 A HN 1.057 nan 8.150 nan 0.000 0.442 111 E N -0.255 120.023 120.200 0.130 0.000 2.202 111 E HA 0.472 4.821 4.350 -0.001 0.000 0.272 111 E C -2.850 173.858 176.600 0.180 0.000 0.951 111 E CA -2.080 54.403 56.400 0.138 0.000 0.813 111 E CB 1.232 31.009 29.700 0.129 0.000 1.151 111 E HN 0.304 nan 8.360 nan 0.000 0.398 112 P HA 0.134 nan 4.420 nan 0.000 0.264 112 P C -0.769 176.537 177.300 0.010 0.000 1.183 112 P CA 0.318 63.377 63.100 -0.068 0.000 0.763 112 P CB 0.043 31.644 31.700 -0.165 0.000 0.807 113 F N 1.970 121.882 119.950 -0.063 0.000 2.599 113 F HA 0.785 5.312 4.527 -0.001 0.000 0.311 113 F C -2.967 172.820 175.800 -0.021 0.000 1.076 113 F CA -3.418 54.560 58.000 -0.037 0.000 0.937 113 F CB 0.755 39.749 39.000 -0.009 0.000 1.282 113 F HN 0.089 nan 8.300 nan 0.000 0.460 114 P HA 0.295 nan 4.420 nan 0.000 0.278 114 P C -1.024 176.462 177.300 0.311 0.000 1.238 114 P CA -0.345 62.880 63.100 0.209 0.000 0.794 114 P CB 2.041 33.811 31.700 0.117 0.000 0.955 115 V N 4.716 124.784 119.914 0.255 0.000 2.370 115 V HA 0.328 4.447 4.120 -0.001 0.000 0.283 115 V C 0.530 176.776 176.094 0.254 0.000 1.023 115 V CA -0.507 61.947 62.300 0.257 0.000 0.857 115 V CB 1.024 32.959 31.823 0.187 0.000 0.985 115 V HN 0.394 nan 8.190 nan 0.000 0.443 116 I N 6.031 126.733 120.570 0.221 0.000 2.330 116 I HA 0.428 4.598 4.170 -0.001 0.000 0.289 116 I C -0.249 175.995 176.117 0.211 0.000 1.001 116 I CA -0.247 61.183 61.300 0.217 0.000 1.193 116 I CB 1.410 39.489 38.000 0.132 0.000 1.345 116 I HN 0.438 nan 8.210 nan 0.000 0.461 117 I N 6.637 127.309 120.570 0.170 0.000 2.325 117 I HA 0.230 4.400 4.170 -0.001 0.000 0.291 117 I C -0.532 175.548 176.117 -0.061 0.000 1.019 117 I CA -0.275 61.045 61.300 0.033 0.000 1.302 117 I CB 0.648 38.638 38.000 -0.017 0.000 1.401 117 I HN 0.406 nan 8.210 nan 0.000 0.485 118 F N 7.812 127.594 119.950 -0.281 0.000 2.469 118 F HA 0.609 5.136 4.527 -0.001 0.000 0.332 118 F C -1.298 174.223 175.800 -0.466 0.000 1.103 118 F CA -0.949 56.923 58.000 -0.212 0.000 0.979 118 F CB 1.103 40.114 39.000 0.019 0.000 1.137 118 F HN 0.132 nan 8.300 nan 0.000 0.463 119 F N 4.778 124.170 119.950 -0.930 0.000 2.449 119 F HA 0.318 4.845 4.527 -0.001 0.000 0.342 119 F C -0.091 174.938 175.800 -1.285 0.000 1.127 119 F CA -0.893 56.652 58.000 -0.758 0.000 0.975 119 F CB 0.771 39.472 39.000 -0.498 0.000 1.146 119 F HN 0.586 nan 8.300 nan 0.000 0.444 120 H N 0.549 119.211 119.070 -0.681 0.000 2.757 120 H HA 0.567 5.122 4.556 -0.001 0.000 0.370 120 H C 0.524 175.516 175.328 -0.560 0.000 1.172 120 H CA -0.473 55.017 56.048 -0.931 0.000 1.426 120 H CB 0.328 29.537 29.762 -0.920 0.000 1.438 120 H HN 0.702 nan 8.280 nan 0.000 0.612 121 G N -0.804 107.739 108.800 -0.429 0.000 2.494 121 G HA2 0.428 4.388 3.960 -0.001 0.000 0.270 121 G HA3 0.428 4.388 3.960 -0.001 0.000 0.270 121 G C 0.653 175.601 174.900 0.081 0.000 1.423 121 G CA -0.871 44.170 45.100 -0.100 0.000 1.055 121 G HN 1.572 nan 8.290 nan 0.000 0.536 122 G N -2.620 106.182 108.800 0.003 0.000 2.159 122 G HA2 0.068 4.027 3.960 -0.001 0.000 0.170 122 G HA3 0.068 4.027 3.960 -0.001 0.000 0.170 122 G C 0.601 175.382 174.900 -0.198 0.000 1.007 122 G CA 0.561 45.673 45.100 0.020 0.000 0.672 122 G HN 1.786 nan 8.290 nan 0.000 0.507 123 S N -1.736 113.726 115.700 -0.398 0.000 3.587 123 S HA -0.290 4.180 4.470 -0.001 0.000 0.337 123 S C 1.220 175.645 174.600 -0.290 0.000 1.119 123 S CA 1.439 59.303 58.200 -0.561 0.000 0.976 123 S CB -1.755 60.870 63.200 -0.959 0.000 0.922 123 S HN 1.805 nan 8.310 nan 0.000 0.503 124 F N -4.593 115.188 119.950 -0.281 0.000 2.502 124 F HA -0.305 4.222 4.527 -0.001 0.000 0.480 124 F C 1.348 177.085 175.800 -0.106 0.000 0.543 124 F CA 1.074 58.940 58.000 -0.223 0.000 1.350 124 F CB -1.510 37.225 39.000 -0.441 0.000 1.999 124 F HN 0.339 nan 8.300 nan 0.000 0.267 125 V N -1.845 118.031 119.914 -0.063 0.000 3.151 125 V HA 0.157 4.276 4.120 -0.001 0.000 0.241 125 V C 1.037 176.831 176.094 -0.499 0.000 1.173 125 V CA 0.851 62.950 62.300 -0.334 0.000 1.154 125 V CB 0.083 31.647 31.823 -0.432 0.000 0.898 125 V HN 0.208 nan 8.190 nan 0.000 0.473 126 H N -0.182 118.774 119.070 -0.190 0.000 2.559 126 H HA 0.687 5.242 4.556 -0.001 0.000 0.343 126 H C 0.265 175.580 175.328 -0.022 0.000 1.209 126 H CA 0.349 56.311 56.048 -0.144 0.000 1.287 126 H CB 1.728 31.313 29.762 -0.296 0.000 1.650 126 H HN 0.285 nan 8.280 nan 0.000 0.567 127 S N -0.102 115.674 115.700 0.127 0.000 3.960 127 S HA -0.132 4.338 4.470 -0.001 0.000 0.671 127 S C -0.263 174.006 174.600 -0.552 0.000 1.405 127 S CA 0.522 58.680 58.200 -0.070 0.000 1.519 127 S CB -0.584 62.663 63.200 0.079 0.000 0.362 127 S HN 0.932 nan 8.310 nan 0.000 1.244 128 S N -0.763 114.500 115.700 -0.728 0.000 2.588 128 S HA 0.753 5.223 4.470 -0.001 0.000 0.269 128 S C 0.657 175.028 174.600 -0.382 0.000 1.157 128 S CA 0.478 58.337 58.200 -0.569 0.000 0.824 128 S CB 1.205 64.298 63.200 -0.178 0.000 1.126 128 S HN 1.940 nan 8.310 nan 0.000 0.464 129 A N 1.542 124.303 122.820 -0.098 0.000 2.070 129 A HA 0.050 4.370 4.320 -0.001 0.000 0.220 129 A C 1.989 179.642 177.584 0.116 0.000 1.159 129 A CA 2.054 54.153 52.037 0.104 0.000 0.656 129 A CB -1.051 18.037 19.000 0.147 0.000 0.800 129 A HN 1.487 nan 8.150 nan 0.000 0.453 130 S N -0.742 114.982 115.700 0.040 0.000 2.558 130 S HA 0.128 4.598 4.470 -0.001 0.000 0.217 130 S C 0.718 175.353 174.600 0.057 0.000 0.975 130 S CA 0.242 58.470 58.200 0.047 0.000 0.912 130 S CB -0.345 62.861 63.200 0.009 0.000 0.776 130 S HN 0.257 nan 8.310 nan 0.000 0.526 131 S N 2.888 118.630 115.700 0.069 0.000 2.544 131 S HA 0.103 4.572 4.470 -0.001 0.000 0.290 131 S C 1.243 175.895 174.600 0.086 0.000 1.276 131 S CA -0.007 58.252 58.200 0.097 0.000 1.075 131 S CB 0.712 64.018 63.200 0.178 0.000 0.849 131 S HN 0.524 nan 8.310 nan 0.000 0.494 132 T N 4.066 118.639 114.554 0.032 0.000 2.699 132 T HA -0.187 4.163 4.350 -0.001 0.000 0.268 132 T C 1.889 176.547 174.700 -0.071 0.000 1.036 132 T CA 1.868 63.961 62.100 -0.012 0.000 1.147 132 T CB -0.600 68.250 68.868 -0.030 0.000 0.862 132 T HN 0.816 nan 8.240 nan 0.000 0.446 133 I N -1.510 118.983 120.570 -0.130 0.000 2.264 133 I HA -0.195 3.974 4.170 -0.001 0.000 0.248 133 I C 2.107 177.973 176.117 -0.420 0.000 1.111 133 I CA 1.739 62.845 61.300 -0.324 0.000 1.382 133 I CB -0.697 37.019 38.000 -0.473 0.000 1.060 133 I HN 0.136 nan 8.210 nan 0.000 0.418 134 Y N 1.020 121.302 120.300 -0.030 0.000 2.397 134 Y HA -0.043 4.507 4.550 -0.001 0.000 0.292 134 Y C 2.447 178.256 175.900 -0.152 0.000 1.115 134 Y CA 0.921 58.988 58.100 -0.055 0.000 1.208 134 Y CB -0.657 37.892 38.460 0.149 0.000 1.046 134 Y HN 0.269 nan 8.280 nan 0.000 0.552 135 D N -0.455 119.992 120.400 0.079 0.000 2.123 135 D HA -0.208 4.431 4.640 -0.001 0.000 0.196 135 D C 2.311 178.522 176.300 -0.148 0.000 0.992 135 D CA 1.668 55.704 54.000 0.060 0.000 0.833 135 D CB 0.106 40.989 40.800 0.139 0.000 0.954 135 D HN 0.336 nan 8.370 nan 0.000 0.455 136 S N -0.299 115.311 115.700 -0.149 0.000 2.368 136 S HA -0.151 4.319 4.470 -0.001 0.000 0.224 136 S C 2.106 176.526 174.600 -0.300 0.000 1.029 136 S CA 0.679 58.766 58.200 -0.187 0.000 0.988 136 S CB -0.362 62.745 63.200 -0.154 0.000 0.838 136 S HN 0.257 nan 8.310 nan 0.000 0.462 137 L N 1.618 122.608 121.223 -0.388 0.000 2.042 137 L HA -0.037 4.303 4.340 -0.001 0.000 0.210 137 L C 2.511 178.807 176.870 -0.958 0.000 1.076 137 L CA 1.891 56.345 54.840 -0.643 0.000 0.749 137 L CB -1.184 40.466 42.059 -0.681 0.000 0.893 137 L HN 0.481 nan 8.230 nan 0.000 0.432 138 C N -0.632 118.134 119.300 -0.889 0.000 2.440 138 C HA -0.098 4.362 4.460 -0.001 0.000 0.278 138 C C 2.772 177.330 174.990 -0.721 0.000 1.295 138 C CA 0.718 59.162 59.018 -0.955 0.000 1.738 138 C CB -0.989 25.994 27.740 -1.261 0.000 1.987 138 C HN 0.513 nan 8.230 nan 0.000 0.492 139 R N 0.506 120.648 120.500 -0.596 0.000 2.081 139 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 139 R C 2.377 178.583 176.300 -0.158 0.000 1.131 139 R CA 1.465 57.399 56.100 -0.276 0.000 0.960 139 R CB -0.368 29.847 30.300 -0.142 0.000 0.856 139 R HN 0.341 nan 8.270 nan 0.000 0.436 140 R N 0.462 120.853 120.500 -0.182 0.000 2.091 140 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 140 R C 1.834 178.178 176.300 0.072 0.000 1.136 140 R CA 1.615 57.678 56.100 -0.062 0.000 0.959 140 R CB -0.547 29.705 30.300 -0.081 0.000 0.856 140 R HN 0.111 nan 8.270 nan 0.000 0.437 141 F N -0.353 119.476 119.950 -0.201 0.000 2.171 141 F HA -0.101 4.425 4.527 -0.001 0.000 0.300 141 F C 2.325 178.050 175.800 -0.125 0.000 1.090 141 F CA 0.736 58.627 58.000 -0.182 0.000 1.293 141 F CB -0.951 37.904 39.000 -0.242 0.000 1.013 141 F HN -0.119 nan 8.300 nan 0.000 0.486 142 V N 0.101 120.060 119.914 0.076 0.000 2.295 142 V HA -0.302 3.818 4.120 -0.001 0.000 0.246 142 V C 2.353 178.465 176.094 0.030 0.000 1.049 142 V CA 1.814 64.141 62.300 0.045 0.000 1.024 142 V CB -0.610 31.238 31.823 0.042 0.000 0.648 142 V HN 0.247 nan 8.190 nan 0.000 0.447 143 K N -0.320 120.097 120.400 0.027 0.000 2.057 143 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 143 K C 2.099 178.712 176.600 0.023 0.000 1.049 143 K CA 1.380 57.681 56.287 0.024 0.000 0.931 143 K CB -0.292 32.224 32.500 0.026 0.000 0.714 143 K HN 0.356 nan 8.250 nan 0.000 0.440 144 L N 0.672 121.911 121.223 0.026 0.000 2.109 144 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 144 L C 2.561 179.414 176.870 -0.030 0.000 1.086 144 L CA 1.329 56.169 54.840 0.001 0.000 0.760 144 L CB -0.344 41.707 42.059 -0.012 0.000 0.910 144 L HN 0.253 nan 8.230 nan 0.000 0.437 145 S N -1.943 113.733 115.700 -0.040 0.000 2.478 145 S HA -0.042 4.428 4.470 -0.001 0.000 0.222 145 S C 0.993 175.588 174.600 -0.010 0.000 1.008 145 S CA -0.163 57.999 58.200 -0.064 0.000 0.928 145 S CB 0.127 63.271 63.200 -0.093 0.000 0.781 145 S HN 0.225 nan 8.310 nan 0.000 0.518 146 K N 1.143 121.547 120.400 0.006 0.000 3.016 146 K HA -0.126 4.193 4.320 -0.001 0.000 0.262 146 K C 0.508 177.116 176.600 0.015 0.000 1.043 146 K CA 0.924 57.218 56.287 0.011 0.000 0.761 146 K CB -2.461 30.053 32.500 0.024 0.000 1.230 146 K HN 0.670 nan 8.250 nan 0.000 0.485 147 G N -1.084 107.736 108.800 0.032 0.000 3.211 147 G HA2 0.665 4.624 3.960 -0.001 0.000 0.167 147 G HA3 0.665 4.624 3.960 -0.001 0.000 0.167 147 G C -0.798 174.118 174.900 0.027 0.000 1.212 147 G CA -0.317 44.831 45.100 0.080 0.000 0.928 147 G HN 0.019 nan 8.290 nan 0.000 0.607 148 V N -0.235 119.766 119.914 0.145 0.000 2.680 148 V HA 0.599 4.718 4.120 -0.001 0.000 0.309 148 V C -0.526 175.695 176.094 0.213 0.000 1.052 148 V CA -0.599 61.793 62.300 0.152 0.000 0.908 148 V CB 1.760 33.687 31.823 0.174 0.000 1.001 148 V HN 0.435 nan 8.190 nan 0.000 0.431 149 V N 4.477 124.540 119.914 0.249 0.000 2.495 149 V HA 0.510 4.629 4.120 -0.001 0.000 0.298 149 V C -0.430 175.876 176.094 0.353 0.000 1.031 149 V CA -0.597 61.865 62.300 0.271 0.000 0.871 149 V CB 2.053 33.983 31.823 0.178 0.000 0.988 149 V HN 0.593 nan 8.190 nan 0.000 0.432 150 V N 3.658 123.745 119.914 0.289 0.000 2.326 150 V HA 0.377 4.497 4.120 -0.001 0.000 0.281 150 V C 0.212 176.432 176.094 0.210 0.000 1.015 150 V CA -0.217 62.240 62.300 0.262 0.000 0.823 150 V CB 1.623 33.589 31.823 0.238 0.000 1.009 150 V HN 0.856 nan 8.190 nan 0.000 0.436 151 S N 4.648 120.519 115.700 0.285 0.000 2.438 151 S HA 0.559 5.029 4.470 -0.001 0.000 0.293 151 S C -0.382 174.301 174.600 0.138 0.000 1.141 151 S CA -0.449 57.918 58.200 0.279 0.000 1.080 151 S CB 1.004 64.488 63.200 0.473 0.000 0.978 151 S HN 0.468 nan 8.310 nan 0.000 0.479 152 V N 6.649 126.575 119.914 0.019 0.000 2.406 152 V HA 0.290 4.410 4.120 -0.001 0.000 0.272 152 V C 0.543 176.733 176.094 0.159 0.000 1.043 152 V CA -0.816 61.521 62.300 0.061 0.000 0.915 152 V CB 1.077 32.918 31.823 0.031 0.000 0.988 152 V HN 0.807 nan 8.190 nan 0.000 0.466 153 N N 4.923 123.681 118.700 0.096 0.000 3.178 153 N HA 0.119 4.859 4.740 -0.001 0.000 0.300 153 N C -0.253 175.272 175.510 0.025 0.000 1.242 153 N CA -0.071 53.001 53.050 0.036 0.000 1.192 153 N CB 0.089 38.578 38.487 0.003 0.000 1.463 153 N HN 0.761 nan 8.380 nan 0.000 0.539 154 Y N -0.568 119.786 120.300 0.090 0.000 2.457 154 Y HA 0.208 4.757 4.550 -0.001 0.000 0.341 154 Y C 0.725 176.630 175.900 0.007 0.000 1.240 154 Y CA -0.904 57.221 58.100 0.041 0.000 1.437 154 Y CB 0.421 38.898 38.460 0.030 0.000 1.328 154 Y HN 0.025 nan 8.280 nan 0.000 0.588 155 R N 2.806 123.384 120.500 0.130 0.000 2.491 155 R HA 0.304 4.643 4.340 -0.001 0.000 0.283 155 R C -0.441 175.966 176.300 0.177 0.000 1.072 155 R CA -0.313 55.762 56.100 -0.042 0.000 1.048 155 R CB 0.496 30.526 30.300 -0.450 0.000 0.983 155 R HN 0.741 nan 8.270 nan 0.000 0.450 156 R N 1.177 121.797 120.500 0.200 0.000 2.604 156 R HA 0.421 4.761 4.340 -0.001 0.000 0.287 156 R C -0.331 176.106 176.300 0.229 0.000 0.970 156 R CA -0.675 55.551 56.100 0.210 0.000 0.946 156 R CB 1.823 32.159 30.300 0.060 0.000 1.127 156 R HN 0.615 nan 8.270 nan 0.000 0.473 157 A N 3.257 126.190 122.820 0.188 0.000 2.386 157 A HA 0.228 4.547 4.320 -0.001 0.000 0.246 157 A C -1.585 175.973 177.584 -0.043 0.000 1.089 157 A CA -1.061 51.038 52.037 0.104 0.000 0.790 157 A CB -0.097 19.007 19.000 0.174 0.000 1.042 157 A HN 0.626 nan 8.150 nan 0.000 0.497 158 P HA -0.048 nan 4.420 nan 0.000 0.240 158 P C 0.588 177.846 177.300 -0.070 0.000 1.190 158 P CA 0.805 63.864 63.100 -0.068 0.000 0.781 158 P CB 0.157 31.798 31.700 -0.099 0.000 0.931 159 E N 0.077 120.229 120.200 -0.080 0.000 2.153 159 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 159 E C -0.048 176.307 176.600 -0.409 0.000 0.988 159 E CA 0.964 57.234 56.400 -0.217 0.000 0.811 159 E CB -0.740 28.830 29.700 -0.217 0.000 0.746 159 E HN 0.566 nan 8.360 nan 0.000 0.466 160 H N 0.270 119.346 119.070 0.010 0.000 2.860 160 H HA 0.368 4.923 4.556 -0.001 0.000 0.312 160 H C -0.375 174.950 175.328 -0.004 0.000 0.995 160 H CA -0.569 55.482 56.048 0.005 0.000 1.311 160 H CB 1.102 30.887 29.762 0.038 0.000 1.478 160 H HN -0.086 nan 8.280 nan 0.000 0.508 161 R N 0.824 121.318 120.500 -0.010 0.000 2.531 161 R HA 0.168 4.508 4.340 -0.001 0.000 0.260 161 R C -0.351 175.729 176.300 -0.368 0.000 1.144 161 R CA -1.010 54.972 56.100 -0.197 0.000 1.171 161 R CB 0.725 30.887 30.300 -0.231 0.000 1.199 161 R HN 0.554 nan 8.270 nan 0.000 0.594 162 Y N 2.852 122.500 120.300 -1.087 0.000 2.987 162 Y HA -0.063 4.487 4.550 -0.001 0.000 0.339 162 Y C -1.656 173.998 175.900 -0.410 0.000 1.272 162 Y CA -0.623 56.875 58.100 -1.004 0.000 1.562 162 Y CB 0.563 38.338 38.460 -1.142 0.000 1.253 162 Y HN 0.381 nan 8.280 nan 0.000 0.604 163 P HA 0.195 nan 4.420 nan 0.000 0.262 163 P C 0.475 177.530 177.300 -0.410 0.000 1.651 163 P CA 0.052 62.514 63.100 -1.063 0.000 1.119 163 P CB -0.312 30.731 31.700 -1.095 0.000 1.552 164 C N 0.410 119.566 119.300 -0.240 0.000 2.413 164 C HA -0.101 4.358 4.460 -0.001 0.000 0.276 164 C C 2.967 177.945 174.990 -0.020 0.000 1.236 164 C CA 1.673 60.644 59.018 -0.078 0.000 1.735 164 C CB -1.604 26.133 27.740 -0.005 0.000 2.031 164 C HN 0.364 nan 8.230 nan 0.000 0.474 165 A N -0.786 122.022 122.820 -0.020 0.000 1.933 165 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 165 A C 1.893 179.462 177.584 -0.024 0.000 1.175 165 A CA 1.451 53.458 52.037 -0.050 0.000 0.628 165 A CB -0.926 17.941 19.000 -0.222 0.000 0.814 165 A HN 0.763 nan 8.150 nan 0.000 0.444 166 Y N 0.034 120.319 120.300 -0.024 0.000 2.242 166 Y HA -0.201 4.348 4.550 -0.001 0.000 0.291 166 Y C 2.240 178.158 175.900 0.030 0.000 1.137 166 Y CA 0.439 58.517 58.100 -0.037 0.000 1.181 166 Y CB -0.178 38.274 38.460 -0.013 0.000 0.989 166 Y HN 0.283 nan 8.280 nan 0.000 0.527 167 D N 0.242 120.746 120.400 0.173 0.000 2.117 167 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 167 D C 1.507 177.942 176.300 0.225 0.000 0.982 167 D CA 1.266 55.372 54.000 0.178 0.000 0.828 167 D CB -0.423 40.427 40.800 0.083 0.000 0.967 167 D HN 0.341 nan 8.370 nan 0.000 0.464 168 D N 0.144 120.645 120.400 0.168 0.000 2.144 168 D HA -0.080 4.559 4.640 -0.001 0.000 0.199 168 D C 2.150 178.614 176.300 0.274 0.000 0.984 168 D CA 1.194 55.306 54.000 0.186 0.000 0.834 168 D CB -0.548 40.359 40.800 0.179 0.000 0.955 168 D HN 0.269 nan 8.370 nan 0.000 0.465 169 G N 0.172 109.142 108.800 0.285 0.000 2.404 169 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.215 169 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.215 169 G C 1.519 176.663 174.900 0.406 0.000 1.174 169 G CA 0.395 45.739 45.100 0.407 0.000 0.780 169 G HN 0.314 nan 8.290 nan 0.000 0.537 170 W N 1.620 123.010 121.300 0.151 0.000 2.335 170 W HA -0.189 4.471 4.660 -0.001 0.000 0.311 170 W C 2.379 178.986 176.519 0.146 0.000 1.213 170 W CA 1.961 59.384 57.345 0.129 0.000 1.274 170 W CB -0.472 29.041 29.460 0.087 0.000 1.148 170 W HN 0.231 nan 8.180 nan 0.000 0.498 171 T N 1.110 115.756 114.554 0.154 0.000 2.699 171 T HA -0.217 4.133 4.350 -0.001 0.000 0.268 171 T C 1.954 176.690 174.700 0.061 0.000 1.036 171 T CA 2.226 64.360 62.100 0.056 0.000 1.147 171 T CB -0.720 68.210 68.868 0.103 0.000 0.862 171 T HN 0.270 nan 8.240 nan 0.000 0.446 172 A N 1.121 124.019 122.820 0.130 0.000 1.898 172 A HA 0.038 4.358 4.320 -0.001 0.000 0.216 172 A C 2.231 179.919 177.584 0.173 0.000 1.181 172 A CA 1.166 53.307 52.037 0.174 0.000 0.620 172 A CB -0.776 18.334 19.000 0.183 0.000 0.819 172 A HN 0.396 nan 8.150 nan 0.000 0.442 173 L N 0.074 121.338 121.223 0.069 0.000 1.989 173 L HA -0.170 4.169 4.340 -0.001 0.000 0.211 173 L C 2.196 178.968 176.870 -0.163 0.000 1.071 173 L CA 2.351 57.165 54.840 -0.043 0.000 0.749 173 L CB -0.640 41.358 42.059 -0.102 0.000 0.890 173 L HN 0.351 nan 8.230 nan 0.000 0.431 174 K N -1.668 118.527 120.400 -0.341 0.000 2.057 174 K HA -0.252 4.068 4.320 -0.001 0.000 0.207 174 K C 1.960 178.507 176.600 -0.087 0.000 1.049 174 K CA 1.906 58.003 56.287 -0.316 0.000 0.931 174 K CB -0.571 31.678 32.500 -0.419 0.000 0.714 174 K HN 0.514 nan 8.250 nan 0.000 0.440 175 W N 1.364 122.580 121.300 -0.141 0.000 2.358 175 W HA -0.234 4.426 4.660 -0.001 0.000 0.303 175 W C 1.686 178.174 176.519 -0.052 0.000 1.208 175 W CA 1.179 58.486 57.345 -0.064 0.000 1.274 175 W CB -0.291 29.160 29.460 -0.014 0.000 1.138 175 W HN -0.254 nan 8.180 nan 0.000 0.515 176 V N 1.086 121.033 119.914 0.054 0.000 2.295 176 V HA -0.362 3.758 4.120 -0.001 0.000 0.246 176 V C 2.379 178.330 176.094 -0.238 0.000 1.049 176 V CA 2.053 64.273 62.300 -0.133 0.000 1.024 176 V CB -0.893 30.980 31.823 0.083 0.000 0.648 176 V HN 0.157 nan 8.190 nan 0.000 0.447 177 M N 0.806 120.302 119.600 -0.174 0.000 2.267 177 M HA -0.121 4.358 4.480 -0.001 0.000 0.263 177 M C 2.304 178.479 176.300 -0.208 0.000 1.063 177 M CA 2.174 57.368 55.300 -0.176 0.000 1.090 177 M CB -1.481 31.025 32.600 -0.156 0.000 1.392 177 M HN 0.656 nan 8.290 nan 0.000 0.422 178 S N -1.229 114.308 115.700 -0.271 0.000 2.524 178 S HA 0.066 4.535 4.470 -0.001 0.000 0.216 178 S C 0.735 175.140 174.600 -0.326 0.000 0.987 178 S CA -0.203 57.839 58.200 -0.262 0.000 0.909 178 S CB 0.119 63.178 63.200 -0.235 0.000 0.781 178 S HN 0.359 nan 8.310 nan 0.000 0.521 179 Q N 2.225 121.755 119.800 -0.449 0.000 2.296 179 Q HA 0.346 4.685 4.340 -0.001 0.000 0.257 179 Q C -1.946 173.900 176.000 -0.257 0.000 0.942 179 Q CA -2.520 53.024 55.803 -0.432 0.000 0.939 179 Q CB 1.227 29.562 28.738 -0.672 0.000 1.198 179 Q HN 0.211 nan 8.270 nan 0.000 0.429 180 P HA -0.151 nan 4.420 nan 0.000 0.220 180 P C 1.191 178.446 177.300 -0.075 0.000 1.148 180 P CA 1.333 64.363 63.100 -0.117 0.000 0.803 180 P CB -0.080 31.566 31.700 -0.091 0.000 0.782 181 F N -0.956 118.941 119.950 -0.088 0.000 2.661 181 F HA 0.123 4.649 4.527 -0.001 0.000 0.298 181 F C 1.954 177.807 175.800 0.088 0.000 1.137 181 F CA 0.670 58.658 58.000 -0.020 0.000 1.454 181 F CB -1.041 37.915 39.000 -0.074 0.000 1.103 181 F HN -0.164 nan 8.300 nan 0.000 0.577 182 M N 0.801 120.409 119.600 0.013 0.000 2.563 182 M HA 0.175 4.654 4.480 -0.001 0.000 0.231 182 M C 0.551 176.831 176.300 -0.033 0.000 1.136 182 M CA 0.422 55.774 55.300 0.087 0.000 1.026 182 M CB -1.088 31.475 32.600 -0.061 0.000 1.597 182 M HN 0.623 nan 8.290 nan 0.000 0.495 183 R N -1.106 119.346 120.500 -0.080 0.000 2.774 183 R HA 0.588 4.927 4.340 -0.001 0.000 0.272 183 R C -0.394 175.794 176.300 -0.187 0.000 1.000 183 R CA -0.673 55.179 56.100 -0.414 0.000 0.906 183 R CB 0.782 30.910 30.300 -0.287 0.000 1.227 183 R HN 0.025 nan 8.270 nan 0.000 0.468 184 S N -0.003 115.527 115.700 -0.284 0.000 2.589 184 S HA 0.150 4.619 4.470 -0.001 0.000 0.265 184 S C 1.363 175.967 174.600 0.006 0.000 1.342 184 S CA -0.220 58.006 58.200 0.043 0.000 1.005 184 S CB 1.002 64.236 63.200 0.057 0.000 0.909 184 S HN 0.858 nan 8.310 nan 0.000 0.555 185 G N 0.486 109.313 108.800 0.044 0.000 2.462 185 G HA2 0.022 3.982 3.960 -0.001 0.000 0.220 185 G HA3 0.022 3.982 3.960 -0.001 0.000 0.220 185 G C 1.066 175.965 174.900 -0.003 0.000 1.121 185 G CA 0.472 45.581 45.100 0.016 0.000 0.758 185 G HN 1.048 nan 8.290 nan 0.000 0.559 186 G N -0.978 107.821 108.800 -0.001 0.000 3.088 186 G HA2 0.253 4.212 3.960 -0.001 0.000 0.217 186 G HA3 0.253 4.212 3.960 -0.001 0.000 0.217 186 G C -0.248 174.637 174.900 -0.024 0.000 1.159 186 G CA -0.146 44.951 45.100 -0.006 0.000 0.760 186 G HN 0.211 nan 8.290 nan 0.000 0.550 187 D N -0.367 120.000 120.400 -0.055 0.000 2.163 187 D HA 0.572 5.211 4.640 -0.001 0.000 0.248 187 D C 0.940 177.189 176.300 -0.084 0.000 1.035 187 D CA -0.303 53.646 54.000 -0.085 0.000 0.872 187 D CB 1.974 42.681 40.800 -0.155 0.000 1.183 187 D HN -0.016 nan 8.370 nan 0.000 0.445 188 A N 2.647 125.421 122.820 -0.077 0.000 2.081 188 A HA 0.036 4.356 4.320 -0.001 0.000 0.214 188 A C 0.705 178.234 177.584 -0.093 0.000 1.158 188 A CA 0.689 52.682 52.037 -0.073 0.000 0.724 188 A CB 0.274 19.241 19.000 -0.055 0.000 0.826 188 A HN 0.410 nan 8.150 nan 0.000 0.463 189 Q N -1.044 118.688 119.800 -0.114 0.000 2.397 189 Q HA 0.601 4.940 4.340 -0.001 0.000 0.275 189 Q C -0.645 175.249 176.000 -0.178 0.000 1.090 189 Q CA -0.417 55.307 55.803 -0.132 0.000 0.809 189 Q CB 1.986 30.656 28.738 -0.114 0.000 1.362 189 Q HN 0.293 nan 8.270 nan 0.000 0.431 190 A N 1.800 124.510 122.820 -0.185 0.000 2.466 190 A HA 0.231 4.550 4.320 -0.001 0.000 0.238 190 A C -0.198 177.258 177.584 -0.214 0.000 1.074 190 A CA 0.151 52.056 52.037 -0.219 0.000 0.774 190 A CB 0.208 19.107 19.000 -0.169 0.000 1.015 190 A HN 0.570 nan 8.150 nan 0.000 0.498 191 R N 1.508 121.863 120.500 -0.242 0.000 2.278 191 R HA 0.423 4.763 4.340 -0.001 0.000 0.322 191 R C -1.328 174.894 176.300 -0.130 0.000 1.058 191 R CA -0.386 55.583 56.100 -0.218 0.000 0.991 191 R CB 1.128 31.283 30.300 -0.241 0.000 1.140 191 R HN 0.439 nan 8.270 nan 0.000 0.518 192 V N 4.267 124.072 119.914 -0.182 0.000 2.472 192 V HA 0.456 4.575 4.120 -0.001 0.000 0.290 192 V C -0.280 175.694 176.094 -0.200 0.000 1.037 192 V CA -0.503 61.752 62.300 -0.075 0.000 0.908 192 V CB 1.080 32.869 31.823 -0.056 0.000 0.985 192 V HN 0.475 nan 8.190 nan 0.000 0.454 193 F N 3.859 123.819 119.950 0.017 0.000 2.508 193 F HA 0.646 5.173 4.527 -0.001 0.000 0.325 193 F C -0.037 175.816 175.800 0.089 0.000 1.090 193 F CA -0.702 57.330 58.000 0.053 0.000 0.945 193 F CB 1.722 40.762 39.000 0.067 0.000 1.156 193 F HN 0.183 nan 8.300 nan 0.000 0.463 194 L N 2.203 123.587 121.223 0.270 0.000 2.317 194 L HA 0.653 4.993 4.340 -0.001 0.000 0.281 194 L C -0.162 176.880 176.870 0.286 0.000 1.024 194 L CA -0.440 54.562 54.840 0.270 0.000 0.810 194 L CB 1.826 44.032 42.059 0.244 0.000 1.240 194 L HN 0.606 nan 8.230 nan 0.000 0.427 195 S N 1.145 117.029 115.700 0.306 0.000 2.556 195 S HA 0.945 5.414 4.470 -0.001 0.000 0.271 195 S C -0.793 173.965 174.600 0.263 0.000 1.135 195 S CA -0.146 58.241 58.200 0.312 0.000 0.858 195 S CB 2.101 65.553 63.200 0.420 0.000 1.114 195 S HN 0.907 nan 8.310 nan 0.000 0.468 196 G N 2.085 110.985 108.800 0.166 0.000 2.519 196 G HA2 0.458 4.418 3.960 -0.001 0.000 0.292 196 G HA3 0.458 4.418 3.960 -0.001 0.000 0.292 196 G C -2.315 172.553 174.900 -0.054 0.000 1.507 196 G CA -0.567 44.460 45.100 -0.121 0.000 0.806 196 G HN 0.772 nan 8.290 nan 0.000 0.523 197 D N -0.563 119.772 120.400 -0.108 0.000 2.269 197 D HA 0.733 5.372 4.640 -0.001 0.000 0.244 197 D C 0.802 177.012 176.300 -0.149 0.000 0.992 197 D CA 0.405 54.348 54.000 -0.096 0.000 0.894 197 D CB 1.750 42.530 40.800 -0.034 0.000 1.248 197 D HN 1.351 nan 8.370 nan 0.000 0.468 198 S N 1.759 117.379 115.700 -0.134 0.000 4.059 198 S HA -0.358 4.112 4.470 -0.001 0.000 0.624 198 S C 1.648 175.989 174.600 -0.431 0.000 2.019 198 S CA 2.913 60.985 58.200 -0.214 0.000 4.197 198 S CB -1.949 61.168 63.200 -0.139 0.000 0.215 198 S HN 1.302 nan 8.310 nan 0.000 0.609 199 S N 1.608 116.922 115.700 -0.644 0.000 2.383 199 S HA 0.020 4.490 4.470 -0.001 0.000 0.229 199 S C 2.300 176.358 174.600 -0.903 0.000 1.030 199 S CA 2.107 59.605 58.200 -1.169 0.000 1.002 199 S CB -1.817 60.252 63.200 -1.885 0.000 0.829 199 S HN 1.813 nan 8.310 nan 0.000 0.467 200 G N 1.488 109.904 108.800 -0.640 0.000 2.469 200 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.220 200 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.220 200 G C 1.415 176.112 174.900 -0.339 0.000 1.136 200 G CA 0.782 45.583 45.100 -0.497 0.000 0.759 200 G HN 0.697 nan 8.290 nan 0.000 0.562 201 G N 0.495 109.116 108.800 -0.299 0.000 2.403 201 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.216 201 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.216 201 G C 1.687 176.462 174.900 -0.209 0.000 1.154 201 G CA 1.038 46.021 45.100 -0.195 0.000 0.784 201 G HN 0.483 nan 8.290 nan 0.000 0.538 202 N N 0.947 119.445 118.700 -0.336 0.000 2.142 202 N HA -0.076 4.663 4.740 -0.001 0.000 0.186 202 N C 2.298 177.881 175.510 0.122 0.000 1.023 202 N CA 1.026 53.992 53.050 -0.140 0.000 0.852 202 N CB -0.187 38.263 38.487 -0.061 0.000 0.998 202 N HN 0.368 nan 8.380 nan 0.000 0.424 203 I N 1.455 121.975 120.570 -0.084 0.000 2.142 203 I HA -0.252 3.918 4.170 -0.001 0.000 0.240 203 I C 2.617 178.525 176.117 -0.348 0.000 1.078 203 I CA 1.237 62.402 61.300 -0.225 0.000 1.343 203 I CB -0.471 37.064 38.000 -0.775 0.000 1.046 203 I HN 0.125 nan 8.210 nan 0.000 0.405 204 A N 0.361 123.006 122.820 -0.291 0.000 1.903 204 A HA -0.363 3.957 4.320 -0.001 0.000 0.219 204 A C 2.192 179.808 177.584 0.054 0.000 1.191 204 A CA 2.572 54.603 52.037 -0.010 0.000 0.638 204 A CB -1.231 17.862 19.000 0.155 0.000 0.823 204 A HN 0.642 nan 8.150 nan 0.000 0.451 205 H N -1.171 117.909 119.070 0.017 0.000 2.290 205 H HA -0.186 4.369 4.556 -0.001 0.000 0.298 205 H C 2.067 177.372 175.328 -0.039 0.000 1.087 205 H CA 2.265 58.370 56.048 0.095 0.000 1.291 205 H CB -0.334 29.486 29.762 0.097 0.000 1.369 205 H HN 0.609 nan 8.280 nan 0.000 0.492 206 H N -0.669 118.299 119.070 -0.170 0.000 2.389 206 H HA -0.075 4.480 4.556 -0.001 0.000 0.299 206 H C 2.581 177.747 175.328 -0.271 0.000 1.081 206 H CA 1.416 57.233 56.048 -0.385 0.000 1.345 206 H CB -0.129 29.117 29.762 -0.861 0.000 1.393 206 H HN 0.298 nan 8.280 nan 0.000 0.520 207 V N 1.151 121.022 119.914 -0.071 0.000 2.427 207 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 207 V C 2.804 178.969 176.094 0.117 0.000 1.051 207 V CA 1.428 63.778 62.300 0.082 0.000 1.048 207 V CB -0.928 30.976 31.823 0.135 0.000 0.666 207 V HN 0.444 nan 8.190 nan 0.000 0.456 208 A N -0.308 122.530 122.820 0.029 0.000 1.972 208 A HA -0.140 4.180 4.320 -0.001 0.000 0.219 208 A C 2.382 180.014 177.584 0.080 0.000 1.169 208 A CA 1.939 53.960 52.037 -0.025 0.000 0.635 208 A CB -0.553 18.308 19.000 -0.233 0.000 0.810 208 A HN 0.345 nan 8.150 nan 0.000 0.446 209 V N -0.124 119.841 119.914 0.085 0.000 2.307 209 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 209 V C 2.644 178.728 176.094 -0.016 0.000 1.045 209 V CA 2.330 64.658 62.300 0.047 0.000 1.024 209 V CB -0.767 30.957 31.823 -0.165 0.000 0.651 209 V HN 0.671 nan 8.190 nan 0.000 0.449 210 R N 0.897 121.343 120.500 -0.090 0.000 2.083 210 R HA -0.140 4.200 4.340 -0.001 0.000 0.237 210 R C 2.196 178.387 176.300 -0.182 0.000 1.137 210 R CA 1.958 57.887 56.100 -0.285 0.000 0.951 210 R CB -0.869 29.101 30.300 -0.550 0.000 0.851 210 R HN 0.444 nan 8.270 nan 0.000 0.434 211 A N 0.403 123.327 122.820 0.174 0.000 1.883 211 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 211 A C 2.430 180.112 177.584 0.165 0.000 1.186 211 A CA 2.003 54.257 52.037 0.363 0.000 0.624 211 A CB -1.262 17.921 19.000 0.304 0.000 0.822 211 A HN 0.541 nan 8.150 nan 0.000 0.444 212 A N -0.104 122.778 122.820 0.103 0.000 1.883 212 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 212 A C 1.816 179.442 177.584 0.069 0.000 1.186 212 A CA 2.061 54.154 52.037 0.093 0.000 0.624 212 A CB -0.779 18.319 19.000 0.163 0.000 0.822 212 A HN 0.469 nan 8.150 nan 0.000 0.444 213 D N 0.060 120.480 120.400 0.033 0.000 2.116 213 D HA -0.140 4.499 4.640 -0.001 0.000 0.193 213 D C 1.419 177.727 176.300 0.014 0.000 0.998 213 D CA 1.541 55.540 54.000 -0.001 0.000 0.836 213 D CB -0.290 40.470 40.800 -0.066 0.000 0.951 213 D HN 0.667 nan 8.370 nan 0.000 0.449 214 E N -0.415 119.808 120.200 0.037 0.000 2.403 214 E HA 0.260 4.609 4.350 -0.001 0.000 0.188 214 E C 0.972 177.641 176.600 0.116 0.000 1.056 214 E CA 0.206 56.660 56.400 0.090 0.000 0.892 214 E CB 0.410 30.209 29.700 0.163 0.000 1.049 214 E HN 0.234 nan 8.360 nan 0.000 0.465 215 G N 1.650 110.502 108.800 0.087 0.000 2.258 215 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.274 215 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.274 215 G C 0.377 175.317 174.900 0.068 0.000 1.021 215 G CA 0.291 45.431 45.100 0.067 0.000 0.798 215 G HN 0.225 nan 8.290 nan 0.000 0.507 216 V N 0.531 120.510 119.914 0.107 0.000 2.461 216 V HA 0.432 4.552 4.120 -0.001 0.000 0.275 216 V C 0.922 177.030 176.094 0.022 0.000 1.047 216 V CA -0.116 62.230 62.300 0.075 0.000 0.955 216 V CB 1.462 33.365 31.823 0.134 0.000 0.988 216 V HN 0.368 nan 8.190 nan 0.000 0.471 217 K N 4.828 125.210 120.400 -0.030 0.000 2.312 217 K HA 0.428 4.748 4.320 -0.001 0.000 0.287 217 K C -0.733 175.795 176.600 -0.120 0.000 1.062 217 K CA -0.265 55.977 56.287 -0.075 0.000 0.934 217 K CB 0.959 33.406 32.500 -0.088 0.000 1.027 217 K HN 0.539 nan 8.250 nan 0.000 0.478 218 V N 5.387 125.207 119.914 -0.157 0.000 2.444 218 V HA 0.208 4.327 4.120 -0.001 0.000 0.294 218 V C 1.115 177.006 176.094 -0.338 0.000 1.022 218 V CA -0.872 61.293 62.300 -0.225 0.000 0.850 218 V CB 1.347 33.064 31.823 -0.178 0.000 0.992 218 V HN 1.115 nan 8.190 nan 0.000 0.426 219 C N 3.337 122.298 119.300 -0.565 0.000 2.432 219 C HA 0.417 4.877 4.460 -0.001 0.000 0.282 219 C C 1.292 175.853 174.990 -0.717 0.000 1.388 219 C CA 0.642 59.199 59.018 -0.768 0.000 1.777 219 C CB -1.302 25.669 27.740 -1.281 0.000 1.882 219 C HN 1.072 nan 8.230 nan 0.000 0.520 220 G N -0.347 108.131 108.800 -0.537 0.000 2.377 220 G HA2 0.361 4.320 3.960 -0.001 0.000 0.297 220 G HA3 0.361 4.320 3.960 -0.001 0.000 0.297 220 G C -2.087 173.002 174.900 0.315 0.000 1.547 220 G CA -0.569 44.593 45.100 0.104 0.000 0.833 220 G HN 0.048 nan 8.290 nan 0.000 0.583 221 N N -0.513 118.403 118.700 0.360 0.000 2.321 221 N HA 0.691 5.430 4.740 -0.001 0.000 0.299 221 N C -0.759 174.847 175.510 0.160 0.000 1.048 221 N CA -0.494 52.695 53.050 0.232 0.000 0.836 221 N CB 2.047 40.612 38.487 0.130 0.000 1.269 221 N HN 0.455 nan 8.380 nan 0.000 0.486 222 I N 2.526 123.174 120.570 0.129 0.000 2.420 222 I HA 0.314 4.484 4.170 -0.001 0.000 0.282 222 I C -0.648 175.487 176.117 0.030 0.000 1.019 222 I CA -0.405 60.880 61.300 -0.025 0.000 1.130 222 I CB 1.059 39.019 38.000 -0.065 0.000 1.262 222 I HN 0.166 nan 8.210 nan 0.000 0.454 223 L N 7.206 128.432 121.223 0.006 0.000 2.296 223 L HA 0.570 4.910 4.340 -0.001 0.000 0.286 223 L C -0.840 176.020 176.870 -0.018 0.000 1.023 223 L CA -0.761 54.093 54.840 0.023 0.000 0.812 223 L CB 1.677 43.783 42.059 0.078 0.000 1.223 223 L HN 0.453 nan 8.230 nan 0.000 0.421 224 L N 4.438 125.620 121.223 -0.068 0.000 2.316 224 L HA 0.401 4.741 4.340 -0.001 0.000 0.280 224 L C 0.146 176.982 176.870 -0.057 0.000 1.006 224 L CA -0.443 54.316 54.840 -0.135 0.000 0.836 224 L CB 1.060 42.824 42.059 -0.493 0.000 1.221 224 L HN 0.521 nan 8.230 nan 0.000 0.418 225 N N 1.807 120.546 118.700 0.066 0.000 2.707 225 N HA -0.210 4.529 4.740 -0.001 0.000 0.253 225 N C 0.187 175.680 175.510 -0.028 0.000 0.998 225 N CA 0.986 54.091 53.050 0.091 0.000 0.751 225 N CB -0.558 38.046 38.487 0.195 0.000 0.920 225 N HN 0.802 nan 8.380 nan 0.000 0.539 226 A N 0.209 122.969 122.820 -0.101 0.000 2.565 226 A HA 0.142 4.461 4.320 -0.001 0.000 0.237 226 A C 0.983 178.279 177.584 -0.481 0.000 1.053 226 A CA 0.140 51.979 52.037 -0.331 0.000 0.755 226 A CB 0.253 19.035 19.000 -0.363 0.000 0.980 226 A HN 0.464 nan 8.150 nan 0.000 0.506 227 M N 3.382 122.623 119.600 -0.599 0.000 2.077 227 M HA 0.566 5.046 4.480 -0.001 0.000 0.348 227 M C -1.751 174.348 176.300 -0.335 0.000 1.252 227 M CA 0.178 55.283 55.300 -0.325 0.000 1.096 227 M CB -0.391 32.014 32.600 -0.325 0.000 1.568 227 M HN 0.606 nan 8.290 nan 0.000 0.456 228 F N 2.290 122.487 119.950 0.412 0.000 2.603 228 F HA 0.884 5.411 4.527 -0.001 0.000 0.317 228 F C 0.527 176.532 175.800 0.342 0.000 1.066 228 F CA -0.729 57.488 58.000 0.362 0.000 0.941 228 F CB 2.222 41.280 39.000 0.097 0.000 1.291 228 F HN 0.597 nan 8.300 nan 0.000 0.472 229 G N -0.552 108.314 108.800 0.110 0.000 2.870 229 G HA2 0.741 4.700 3.960 -0.001 0.000 0.299 229 G HA3 0.741 4.700 3.960 -0.001 0.000 0.299 229 G C -1.240 173.547 174.900 -0.187 0.000 1.324 229 G CA -0.501 44.534 45.100 -0.109 0.000 0.808 229 G HN 1.052 nan 8.290 nan 0.000 0.535 230 G N -2.453 106.240 108.800 -0.179 0.000 2.451 230 G HA2 0.555 4.515 3.960 -0.001 0.000 0.292 230 G HA3 0.555 4.515 3.960 -0.001 0.000 0.292 230 G C 0.687 175.540 174.900 -0.078 0.000 1.427 230 G CA 1.167 46.194 45.100 -0.121 0.000 0.792 230 G HN 1.312 nan 8.290 nan 0.000 0.498 231 T N -2.968 111.554 114.554 -0.052 0.000 2.812 231 T HA 0.361 4.711 4.350 -0.001 0.000 0.264 231 T C 1.237 175.940 174.700 0.005 0.000 1.042 231 T CA 2.145 64.231 62.100 -0.023 0.000 1.140 231 T CB -0.616 68.239 68.868 -0.022 0.000 0.870 231 T HN 1.318 nan 8.240 nan 0.000 0.445 232 E N 2.100 122.305 120.200 0.009 0.000 2.374 232 E HA 0.485 4.835 4.350 -0.001 0.000 0.260 232 E C -0.052 176.572 176.600 0.041 0.000 1.101 232 E CA -0.871 55.544 56.400 0.024 0.000 0.907 232 E CB 0.210 29.922 29.700 0.020 0.000 1.014 232 E HN 0.318 nan 8.360 nan 0.000 0.427 233 R N 1.154 121.684 120.500 0.050 0.000 2.308 233 R HA 0.348 4.688 4.340 -0.001 0.000 0.305 233 R C 0.579 176.915 176.300 0.061 0.000 1.053 233 R CA -0.096 56.044 56.100 0.066 0.000 0.957 233 R CB 0.715 31.056 30.300 0.069 0.000 1.022 233 R HN 0.866 nan 8.270 nan 0.000 0.461 234 T N -2.082 112.515 114.554 0.073 0.000 2.788 234 T HA 0.091 4.440 4.350 -0.001 0.000 0.280 234 T C 1.214 175.954 174.700 0.067 0.000 0.984 234 T CA -0.699 61.442 62.100 0.068 0.000 0.972 234 T CB 1.307 70.222 68.868 0.079 0.000 1.039 234 T HN 0.506 nan 8.240 nan 0.000 0.530 235 E N 0.471 120.707 120.200 0.060 0.000 2.058 235 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 235 E C 2.317 178.958 176.600 0.068 0.000 0.997 235 E CA 1.978 58.412 56.400 0.057 0.000 0.801 235 E CB -0.546 29.183 29.700 0.048 0.000 0.746 235 E HN 0.821 nan 8.360 nan 0.000 0.450 236 S N 0.276 116.022 115.700 0.076 0.000 2.382 236 S HA -0.153 4.317 4.470 -0.001 0.000 0.228 236 S C 1.878 176.538 174.600 0.101 0.000 1.027 236 S CA 1.231 59.483 58.200 0.087 0.000 0.991 236 S CB -0.361 62.892 63.200 0.089 0.000 0.823 236 S HN 0.277 nan 8.310 nan 0.000 0.469 237 E N 0.909 121.173 120.200 0.107 0.000 2.051 237 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 237 E C 2.624 179.286 176.600 0.104 0.000 0.991 237 E CA 1.350 57.822 56.400 0.118 0.000 0.799 237 E CB -0.103 29.672 29.700 0.125 0.000 0.748 237 E HN 0.428 nan 8.360 nan 0.000 0.449 238 R N 0.258 120.810 120.500 0.087 0.000 2.066 238 R HA -0.061 4.279 4.340 -0.001 0.000 0.232 238 R C 2.329 178.672 176.300 0.072 0.000 1.131 238 R CA 1.622 57.767 56.100 0.075 0.000 0.955 238 R CB -0.770 29.567 30.300 0.062 0.000 0.851 238 R HN 0.288 nan 8.270 nan 0.000 0.432 239 R N 0.236 120.781 120.500 0.074 0.000 2.081 239 R HA 0.046 4.386 4.340 -0.001 0.000 0.235 239 R C 1.940 178.293 176.300 0.088 0.000 1.131 239 R CA 1.684 57.829 56.100 0.074 0.000 0.960 239 R CB -0.185 30.159 30.300 0.073 0.000 0.856 239 R HN 0.316 nan 8.270 nan 0.000 0.436 240 L N 0.542 121.830 121.223 0.109 0.000 2.616 240 L HA 0.122 4.462 4.340 -0.001 0.000 0.229 240 L C 0.117 177.060 176.870 0.122 0.000 1.110 240 L CA -0.464 54.463 54.840 0.145 0.000 0.884 240 L CB 0.096 42.263 42.059 0.180 0.000 1.115 240 L HN 0.152 nan 8.230 nan 0.000 0.481 241 D N 1.119 121.580 120.400 0.101 0.000 2.520 241 D HA 0.095 4.735 4.640 -0.001 0.000 0.243 241 D C 1.379 177.715 176.300 0.061 0.000 1.160 241 D CA 1.331 55.388 54.000 0.095 0.000 0.877 241 D CB 0.728 41.583 40.800 0.092 0.000 1.150 241 D HN 0.300 nan 8.370 nan 0.000 0.494 242 G N 4.129 112.966 108.800 0.061 0.000 2.168 242 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.263 242 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.263 242 G C 1.184 176.044 174.900 -0.066 0.000 0.977 242 G CA 0.759 45.872 45.100 0.021 0.000 0.659 242 G HN 0.596 nan 8.290 nan 0.000 0.533 243 K N -1.280 119.056 120.400 -0.107 0.000 2.284 243 K HA 0.196 4.516 4.320 -0.001 0.000 0.198 243 K C 0.084 176.210 176.600 -0.790 0.000 1.048 243 K CA 0.729 56.793 56.287 -0.372 0.000 0.987 243 K CB 0.442 32.751 32.500 -0.319 0.000 0.800 243 K HN 0.486 nan 8.250 nan 0.000 0.486 244 Y N 0.080 120.276 120.300 -0.174 0.000 2.535 244 Y HA 0.160 4.709 4.550 -0.001 0.000 0.351 244 Y C -0.291 175.401 175.900 -0.346 0.000 1.050 244 Y CA -0.824 57.020 58.100 -0.426 0.000 1.168 244 Y CB -0.043 38.299 38.460 -0.196 0.000 1.116 244 Y HN 0.021 nan 8.280 nan 0.000 0.654 245 F N -2.471 117.534 119.950 0.091 0.000 2.546 245 F HA -0.369 4.158 4.527 -0.001 0.000 0.676 245 F C 0.315 176.149 175.800 0.057 0.000 0.489 245 F CA 0.629 58.645 58.000 0.026 0.000 0.816 245 F CB -1.170 37.825 39.000 -0.008 0.000 1.671 245 F HN -0.022 nan 8.300 nan 0.000 0.264 246 V N 1.432 121.497 119.914 0.252 0.000 2.567 246 V HA 0.564 4.683 4.120 -0.001 0.000 0.289 246 V C 0.436 176.633 176.094 0.172 0.000 1.049 246 V CA 0.148 62.577 62.300 0.214 0.000 0.969 246 V CB 1.540 33.491 31.823 0.214 0.000 0.995 246 V HN 0.352 nan 8.190 nan 0.000 0.471 247 T N 1.305 115.965 114.554 0.177 0.000 2.908 247 T HA 0.593 4.943 4.350 -0.001 0.000 0.290 247 T C 0.766 175.575 174.700 0.181 0.000 1.034 247 T CA -0.751 61.442 62.100 0.154 0.000 1.010 247 T CB 1.511 70.458 68.868 0.131 0.000 1.068 247 T HN 0.279 nan 8.240 nan 0.000 0.481 248 L N 0.855 122.176 121.223 0.164 0.000 2.131 248 L HA -0.099 4.241 4.340 -0.001 0.000 0.210 248 L C 3.110 180.100 176.870 0.200 0.000 1.092 248 L CA 1.343 56.294 54.840 0.184 0.000 0.759 248 L CB -0.434 41.717 42.059 0.154 0.000 0.903 248 L HN 0.862 nan 8.230 nan 0.000 0.435 249 Q N 0.756 120.659 119.800 0.171 0.000 2.050 249 Q HA -0.277 4.062 4.340 -0.001 0.000 0.202 249 Q C 1.762 177.892 176.000 0.216 0.000 0.980 249 Q CA 2.362 58.269 55.803 0.173 0.000 0.840 249 Q CB -0.013 28.803 28.738 0.130 0.000 0.898 249 Q HN 0.713 nan 8.270 nan 0.000 0.424 250 D N -0.658 119.870 120.400 0.215 0.000 2.144 250 D HA -0.200 4.439 4.640 -0.001 0.000 0.200 250 D C 1.749 178.296 176.300 0.412 0.000 0.978 250 D CA 0.794 54.952 54.000 0.262 0.000 0.833 250 D CB -0.153 40.825 40.800 0.297 0.000 0.961 250 D HN 0.076 nan 8.370 nan 0.000 0.470 251 R N 0.713 121.441 120.500 0.379 0.000 2.083 251 R HA -0.113 4.227 4.340 -0.001 0.000 0.237 251 R C 1.701 178.261 176.300 0.433 0.000 1.137 251 R CA 1.527 57.862 56.100 0.392 0.000 0.951 251 R CB -1.020 29.498 30.300 0.362 0.000 0.851 251 R HN 0.389 nan 8.270 nan 0.000 0.434 252 D N -0.602 120.031 120.400 0.387 0.000 2.123 252 D HA -0.195 4.444 4.640 -0.001 0.000 0.196 252 D C 1.703 178.181 176.300 0.297 0.000 0.992 252 D CA 0.826 55.038 54.000 0.353 0.000 0.833 252 D CB -0.430 40.517 40.800 0.245 0.000 0.954 252 D HN 0.302 nan 8.370 nan 0.000 0.455 253 W N 0.367 121.699 121.300 0.054 0.000 2.358 253 W HA -0.243 4.417 4.660 -0.001 0.000 0.303 253 W C 2.030 178.462 176.519 -0.146 0.000 1.208 253 W CA 1.403 58.689 57.345 -0.098 0.000 1.274 253 W CB -0.463 28.846 29.460 -0.251 0.000 1.138 253 W HN 0.016 nan 8.180 nan 0.000 0.515 254 Y N -1.669 118.864 120.300 0.389 0.000 2.200 254 Y HA -0.207 4.342 4.550 -0.001 0.000 0.290 254 Y C 2.198 178.096 175.900 -0.003 0.000 1.137 254 Y CA 1.675 59.876 58.100 0.169 0.000 1.163 254 Y CB -1.157 37.344 38.460 0.067 0.000 0.988 254 Y HN -0.087 nan 8.280 nan 0.000 0.518 255 W N 0.684 122.133 121.300 0.248 0.000 2.338 255 W HA -0.211 4.448 4.660 -0.001 0.000 0.304 255 W C 2.569 179.062 176.519 -0.042 0.000 1.212 255 W CA 1.391 58.801 57.345 0.109 0.000 1.264 255 W CB -0.207 29.319 29.460 0.110 0.000 1.142 255 W HN -0.077 nan 8.180 nan 0.000 0.512 256 K N 0.531 120.999 120.400 0.114 0.000 2.097 256 K HA -0.144 4.176 4.320 -0.001 0.000 0.205 256 K C 2.133 178.601 176.600 -0.219 0.000 1.050 256 K CA 1.491 57.722 56.287 -0.094 0.000 0.938 256 K CB -0.328 32.064 32.500 -0.180 0.000 0.718 256 K HN 0.068 nan 8.250 nan 0.000 0.442 257 A N 0.004 122.633 122.820 -0.319 0.000 1.930 257 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 257 A C 1.979 179.482 177.584 -0.136 0.000 1.175 257 A CA 1.247 53.073 52.037 -0.352 0.000 0.627 257 A CB -0.616 18.090 19.000 -0.489 0.000 0.815 257 A HN 0.585 nan 8.150 nan 0.000 0.443 258 Y N -0.097 120.079 120.300 -0.207 0.000 2.343 258 Y HA 0.347 4.897 4.550 -0.001 0.000 0.294 258 Y C 0.715 176.453 175.900 -0.269 0.000 1.122 258 Y CA -0.318 57.608 58.100 -0.289 0.000 1.173 258 Y CB -0.143 37.943 38.460 -0.623 0.000 1.077 258 Y HN 0.119 nan 8.280 nan 0.000 0.542 259 L N 2.499 123.541 121.223 -0.300 0.000 2.467 259 L HA 0.176 4.515 4.340 -0.001 0.000 0.270 259 L C -1.969 174.652 176.870 -0.414 0.000 1.205 259 L CA -1.919 52.628 54.840 -0.489 0.000 0.828 259 L CB -0.058 41.799 42.059 -0.337 0.000 1.101 259 L HN 0.025 nan 8.230 nan 0.000 0.479 260 P HA -0.050 nan 4.420 nan 0.000 0.267 260 P C 0.215 177.405 177.300 -0.183 0.000 1.201 260 P CA 0.053 63.005 63.100 -0.246 0.000 0.775 260 P CB 0.402 31.995 31.700 -0.178 0.000 0.854 261 E N 1.242 121.361 120.200 -0.133 0.000 2.331 261 E HA -0.209 4.141 4.350 -0.001 0.000 0.199 261 E C 0.406 176.952 176.600 -0.090 0.000 1.008 261 E CA 1.352 57.686 56.400 -0.111 0.000 0.843 261 E CB -0.188 29.459 29.700 -0.088 0.000 0.761 261 E HN 0.597 nan 8.360 nan 0.000 0.507 262 D N -0.925 119.426 120.400 -0.081 0.000 2.433 262 D HA 0.165 4.805 4.640 -0.001 0.000 0.211 262 D C 0.340 176.607 176.300 -0.056 0.000 1.114 262 D CA -0.158 53.807 54.000 -0.058 0.000 0.837 262 D CB 0.101 40.877 40.800 -0.040 0.000 0.984 262 D HN 0.022 nan 8.370 nan 0.000 0.505 263 A N 0.597 123.367 122.820 -0.083 0.000 2.246 263 A HA 0.588 4.908 4.320 -0.001 0.000 0.291 263 A C 0.019 177.563 177.584 -0.068 0.000 1.103 263 A CA -0.324 51.673 52.037 -0.067 0.000 0.844 263 A CB 0.660 19.578 19.000 -0.137 0.000 1.136 263 A HN 0.250 nan 8.150 nan 0.000 0.500 264 D N -1.650 118.721 120.400 -0.049 0.000 2.758 264 D HA 0.318 4.957 4.640 -0.001 0.000 0.262 264 D C 0.255 176.507 176.300 -0.080 0.000 1.113 264 D CA -0.667 53.300 54.000 -0.053 0.000 1.114 264 D CB 0.402 41.179 40.800 -0.038 0.000 1.363 264 D HN 0.333 nan 8.370 nan 0.000 0.617 265 R N -0.839 119.598 120.500 -0.106 0.000 2.313 265 R HA 0.099 4.439 4.340 -0.001 0.000 0.199 265 R C -0.119 176.058 176.300 -0.204 0.000 0.958 265 R CA 0.258 56.223 56.100 -0.225 0.000 1.047 265 R CB 0.022 30.168 30.300 -0.256 0.000 0.955 265 R HN 0.362 nan 8.270 nan 0.000 0.481 266 D N -0.617 119.717 120.400 -0.109 0.000 2.349 266 D HA -0.043 4.597 4.640 -0.001 0.000 0.214 266 D C 0.247 176.502 176.300 -0.075 0.000 1.063 266 D CA 0.237 54.184 54.000 -0.089 0.000 0.847 266 D CB -0.019 40.742 40.800 -0.065 0.000 0.933 266 D HN 0.167 nan 8.370 nan 0.000 0.513 267 H N 2.191 121.154 119.070 -0.178 0.000 3.064 267 H HA -0.037 4.518 4.556 -0.001 0.000 0.329 267 H C -1.540 173.677 175.328 -0.184 0.000 1.020 267 H CA -0.459 55.467 56.048 -0.203 0.000 1.402 267 H CB 1.522 31.123 29.762 -0.269 0.000 1.379 267 H HN -0.046 nan 8.280 nan 0.000 0.594 268 P HA -0.035 nan 4.420 nan 0.000 0.233 268 P C 1.025 178.384 177.300 0.098 0.000 1.167 268 P CA 1.013 64.053 63.100 -0.100 0.000 0.770 268 P CB 0.019 31.627 31.700 -0.153 0.000 0.837 269 A N 0.014 122.949 122.820 0.192 0.000 1.908 269 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 269 A C 2.537 180.352 177.584 0.385 0.000 1.181 269 A CA 1.985 54.165 52.037 0.239 0.000 0.627 269 A CB -1.725 17.386 19.000 0.185 0.000 0.818 269 A HN 0.376 nan 8.150 nan 0.000 0.445 270 C N -1.101 118.269 119.300 0.117 0.000 2.505 270 C HA 0.169 4.628 4.460 -0.001 0.000 0.279 270 C C 1.039 175.962 174.990 -0.112 0.000 1.316 270 C CA 1.062 59.901 59.018 -0.298 0.000 1.720 270 C CB -0.841 26.391 27.740 -0.846 0.000 2.050 270 C HN 0.568 nan 8.230 nan 0.000 0.493 271 N N 0.248 118.909 118.700 -0.064 0.000 2.844 271 N HA 0.335 5.075 4.740 -0.001 0.000 0.268 271 N C -1.842 173.620 175.510 -0.081 0.000 1.574 271 N CA -1.800 51.211 53.050 -0.066 0.000 0.838 271 N CB 0.968 39.394 38.487 -0.101 0.000 1.177 271 N HN 0.331 nan 8.380 nan 0.000 0.495 272 P HA 0.010 nan 4.420 nan 0.000 0.226 272 P C 0.196 177.199 177.300 -0.495 0.000 1.153 272 P CA 0.756 63.670 63.100 -0.311 0.000 0.777 272 P CB 0.049 31.446 31.700 -0.505 0.000 0.794 273 F N -0.431 119.456 119.950 -0.105 0.000 2.668 273 F HA 0.411 4.937 4.527 -0.001 0.000 0.301 273 F C 1.813 177.563 175.800 -0.083 0.000 1.106 273 F CA -0.784 57.153 58.000 -0.106 0.000 1.289 273 F CB -0.319 38.593 39.000 -0.147 0.000 1.006 273 F HN -0.147 nan 8.300 nan 0.000 0.535 274 G N 1.259 110.085 108.800 0.044 0.000 2.494 274 G HA2 0.190 4.149 3.960 -0.001 0.000 0.270 274 G HA3 0.190 4.149 3.960 -0.001 0.000 0.270 274 G C -1.220 173.679 174.900 -0.002 0.000 1.423 274 G CA -0.526 44.581 45.100 0.010 0.000 1.055 274 G HN -0.012 nan 8.290 nan 0.000 0.536 275 P HA -0.032 nan 4.420 nan 0.000 0.221 275 P C 0.575 177.853 177.300 -0.036 0.000 1.150 275 P CA 0.819 63.905 63.100 -0.024 0.000 0.800 275 P CB 0.180 31.864 31.700 -0.027 0.000 0.787 276 N N -0.148 118.518 118.700 -0.058 0.000 2.276 276 N HA 0.164 4.903 4.740 -0.001 0.000 0.212 276 N C 0.865 176.321 175.510 -0.089 0.000 1.127 276 N CA 0.212 53.211 53.050 -0.084 0.000 0.834 276 N CB 0.022 38.434 38.487 -0.126 0.000 1.014 276 N HN 0.120 nan 8.380 nan 0.000 0.491 277 G N 0.428 109.195 108.800 -0.055 0.000 2.416 277 G HA2 0.444 4.403 3.960 -0.001 0.000 0.329 277 G HA3 0.444 4.403 3.960 -0.001 0.000 0.329 277 G C -0.214 174.678 174.900 -0.012 0.000 1.173 277 G CA -0.884 44.184 45.100 -0.054 0.000 0.929 277 G HN 0.225 nan 8.290 nan 0.000 0.475 278 R N 1.944 122.429 120.500 -0.025 0.000 2.389 278 R HA 0.405 4.744 4.340 -0.001 0.000 0.295 278 R C -0.244 176.105 176.300 0.081 0.000 1.075 278 R CA -0.738 55.368 56.100 0.010 0.000 1.005 278 R CB 1.033 31.328 30.300 -0.009 0.000 0.987 278 R HN 0.182 nan 8.270 nan 0.000 0.452 279 R N 2.787 123.356 120.500 0.114 0.000 2.679 279 R HA 0.134 4.474 4.340 -0.001 0.000 0.269 279 R C 0.592 176.959 176.300 0.111 0.000 1.076 279 R CA -0.355 55.845 56.100 0.167 0.000 1.160 279 R CB 0.421 30.752 30.300 0.052 0.000 1.054 279 R HN 0.798 nan 8.270 nan 0.000 0.507 280 L N 0.646 121.947 121.223 0.130 0.000 3.016 280 L HA 0.270 4.610 4.340 -0.001 0.000 0.267 280 L C 1.211 178.168 176.870 0.145 0.000 1.182 280 L CA -0.249 54.649 54.840 0.097 0.000 0.997 280 L CB 0.710 42.779 42.059 0.016 0.000 1.354 280 L HN 0.670 nan 8.230 nan 0.000 0.569 281 G N -0.441 108.367 108.800 0.013 0.000 2.562 281 G HA2 0.286 4.246 3.960 -0.001 0.000 0.233 281 G HA3 0.286 4.246 3.960 -0.001 0.000 0.233 281 G C 1.195 176.095 174.900 0.001 0.000 1.266 281 G CA 0.537 45.583 45.100 -0.090 0.000 0.852 281 G HN 0.415 nan 8.290 nan 0.000 0.581 282 G N 0.210 109.002 108.800 -0.013 0.000 2.377 282 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.250 282 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.250 282 G C 0.696 175.668 174.900 0.120 0.000 1.039 282 G CA 0.685 45.811 45.100 0.044 0.000 0.625 282 G HN 0.798 nan 8.290 nan 0.000 0.526 283 L N 2.146 123.482 121.223 0.189 0.000 2.467 283 L HA 0.332 4.671 4.340 -0.001 0.000 0.270 283 L C -1.306 175.723 176.870 0.265 0.000 1.205 283 L CA -1.225 53.735 54.840 0.200 0.000 0.828 283 L CB 0.379 42.545 42.059 0.180 0.000 1.101 283 L HN 0.024 nan 8.230 nan 0.000 0.479 284 P HA 0.087 nan 4.420 nan 0.000 0.214 284 P C -0.576 176.778 177.300 0.090 0.000 1.826 284 P CA -0.051 63.126 63.100 0.129 0.000 0.977 284 P CB -0.408 31.335 31.700 0.071 0.000 1.930 285 F N 1.894 121.739 119.950 -0.174 0.000 2.443 285 F HA 0.400 4.927 4.527 -0.001 0.000 0.353 285 F C 0.957 176.639 175.800 -0.197 0.000 1.101 285 F CA -0.588 57.203 58.000 -0.348 0.000 1.226 285 F CB 0.877 39.301 39.000 -0.959 0.000 1.140 285 F HN 0.209 nan 8.300 nan 0.000 0.557 286 A N 6.211 128.637 122.820 -0.658 0.000 2.547 286 A HA 0.068 4.388 4.320 -0.001 0.000 0.233 286 A C 0.129 177.619 177.584 -0.155 0.000 1.067 286 A CA -0.226 51.570 52.037 -0.402 0.000 0.763 286 A CB 0.031 18.751 19.000 -0.466 0.000 1.007 286 A HN 0.838 nan 8.150 nan 0.000 0.506 287 K N 0.844 121.281 120.400 0.062 0.000 2.319 287 K HA 0.349 4.668 4.320 -0.001 0.000 0.265 287 K C -0.267 176.581 176.600 0.414 0.000 1.000 287 K CA 0.284 56.755 56.287 0.306 0.000 0.943 287 K CB 0.479 33.202 32.500 0.372 0.000 0.950 287 K HN 0.588 nan 8.250 nan 0.000 0.485 288 S N 1.336 117.270 115.700 0.389 0.000 2.521 288 S HA 0.400 4.869 4.470 -0.001 0.000 0.295 288 S C -1.433 173.117 174.600 -0.083 0.000 1.098 288 S CA -0.808 57.514 58.200 0.203 0.000 0.999 288 S CB 1.224 64.574 63.200 0.249 0.000 1.034 288 S HN 0.389 nan 8.310 nan 0.000 0.483 289 L N 4.486 125.429 121.223 -0.467 0.000 2.319 289 L HA 0.623 4.963 4.340 -0.001 0.000 0.281 289 L C -1.520 175.223 176.870 -0.210 0.000 1.005 289 L CA -0.319 54.185 54.840 -0.560 0.000 0.828 289 L CB 0.634 41.999 42.059 -1.157 0.000 1.227 289 L HN 0.517 nan 8.230 nan 0.000 0.415 290 I N 6.997 127.528 120.570 -0.065 0.000 2.382 290 I HA 0.351 4.520 4.170 -0.001 0.000 0.285 290 I C -0.343 175.800 176.117 0.042 0.000 1.007 290 I CA -0.337 60.992 61.300 0.049 0.000 1.142 290 I CB 1.371 39.462 38.000 0.151 0.000 1.289 290 I HN 0.541 nan 8.210 nan 0.000 0.453 291 I N 6.737 127.337 120.570 0.050 0.000 2.354 291 I HA 0.395 4.565 4.170 -0.001 0.000 0.292 291 I C -0.242 175.952 176.117 0.130 0.000 0.989 291 I CA -0.566 60.787 61.300 0.088 0.000 1.188 291 I CB 1.860 39.923 38.000 0.105 0.000 1.342 291 I HN 0.158 nan 8.210 nan 0.000 0.457 292 V N 4.875 124.854 119.914 0.109 0.000 2.483 292 V HA 0.335 4.455 4.120 -0.001 0.000 0.297 292 V C -0.053 176.063 176.094 0.036 0.000 1.027 292 V CA -0.700 61.660 62.300 0.100 0.000 0.855 292 V CB 1.710 33.579 31.823 0.077 0.000 0.995 292 V HN 0.704 nan 8.190 nan 0.000 0.424 293 S N 3.320 119.069 115.700 0.081 0.000 2.505 293 S HA 0.266 4.736 4.470 -0.001 0.000 0.276 293 S C 1.443 176.007 174.600 -0.060 0.000 1.274 293 S CA 0.206 58.376 58.200 -0.050 0.000 1.053 293 S CB 1.435 64.682 63.200 0.079 0.000 0.919 293 S HN 1.046 nan 8.310 nan 0.000 0.490 294 G N 2.437 111.152 108.800 -0.141 0.000 2.448 294 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.219 294 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.219 294 G C 0.828 175.678 174.900 -0.082 0.000 1.127 294 G CA 0.512 45.557 45.100 -0.091 0.000 0.766 294 G HN 0.675 nan 8.290 nan 0.000 0.552 295 L N 0.562 121.698 121.223 -0.146 0.000 2.628 295 L HA 0.217 4.557 4.340 -0.001 0.000 0.229 295 L C 0.305 177.166 176.870 -0.014 0.000 1.137 295 L CA -0.371 54.347 54.840 -0.203 0.000 0.909 295 L CB 0.116 41.789 42.059 -0.643 0.000 1.137 295 L HN 0.019 nan 8.230 nan 0.000 0.470 296 D N 1.777 122.206 120.400 0.048 0.000 2.325 296 D HA 0.045 4.684 4.640 -0.001 0.000 0.251 296 D C 1.354 177.730 176.300 0.126 0.000 1.196 296 D CA -0.262 53.811 54.000 0.122 0.000 0.866 296 D CB 1.373 42.255 40.800 0.137 0.000 1.101 296 D HN 0.212 nan 8.370 nan 0.000 0.476 297 L N 2.473 123.788 121.223 0.153 0.000 2.349 297 L HA -0.087 4.252 4.340 -0.001 0.000 0.220 297 L C 1.308 178.268 176.870 0.150 0.000 1.130 297 L CA 1.669 56.599 54.840 0.150 0.000 0.791 297 L CB -0.806 41.350 42.059 0.161 0.000 0.918 297 L HN 0.407 nan 8.230 nan 0.000 0.444 298 T N -3.832 110.819 114.554 0.163 0.000 3.163 298 T HA 0.043 4.392 4.350 -0.001 0.000 0.252 298 T C 1.861 176.660 174.700 0.165 0.000 1.056 298 T CA 0.160 62.368 62.100 0.181 0.000 0.947 298 T CB -0.980 68.019 68.868 0.219 0.000 1.016 298 T HN 0.669 nan 8.240 nan 0.000 0.554 299 C N 0.813 120.193 119.300 0.134 0.000 2.403 299 C HA -0.120 4.340 4.460 -0.001 0.000 0.277 299 C C 2.148 177.210 174.990 0.120 0.000 1.248 299 C CA 0.887 59.975 59.018 0.118 0.000 1.762 299 C CB -1.278 26.510 27.740 0.080 0.000 2.014 299 C HN 0.416 nan 8.230 nan 0.000 0.486 300 D N 1.295 121.762 120.400 0.111 0.000 2.116 300 D HA -0.134 4.505 4.640 -0.001 0.000 0.193 300 D C 2.553 178.926 176.300 0.122 0.000 0.998 300 D CA 1.602 55.662 54.000 0.101 0.000 0.836 300 D CB -0.435 40.418 40.800 0.089 0.000 0.951 300 D HN 0.667 nan 8.370 nan 0.000 0.449 301 R N 0.352 120.946 120.500 0.157 0.000 2.115 301 R HA -0.050 4.289 4.340 -0.001 0.000 0.230 301 R C 2.346 178.788 176.300 0.238 0.000 1.111 301 R CA 0.781 56.994 56.100 0.188 0.000 0.976 301 R CB -0.296 30.148 30.300 0.241 0.000 0.870 301 R HN 0.371 nan 8.270 nan 0.000 0.445 302 Q N 0.893 120.850 119.800 0.260 0.000 2.046 302 Q HA -0.074 4.266 4.340 -0.001 0.000 0.200 302 Q C 2.280 178.432 176.000 0.252 0.000 0.975 302 Q CA 1.215 57.197 55.803 0.297 0.000 0.836 302 Q CB -0.131 28.750 28.738 0.238 0.000 0.896 302 Q HN 0.332 nan 8.270 nan 0.000 0.428 303 L N 0.190 121.512 121.223 0.166 0.000 2.083 303 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 303 L C 2.500 179.420 176.870 0.084 0.000 1.083 303 L CA 0.835 55.743 54.840 0.113 0.000 0.752 303 L CB -0.605 41.499 42.059 0.075 0.000 0.899 303 L HN 0.210 nan 8.230 nan 0.000 0.433 304 A N -0.411 122.461 122.820 0.088 0.000 1.898 304 A HA -0.281 4.039 4.320 -0.001 0.000 0.216 304 A C 2.218 179.815 177.584 0.022 0.000 1.181 304 A CA 1.454 53.515 52.037 0.039 0.000 0.620 304 A CB -0.880 18.149 19.000 0.048 0.000 0.819 304 A HN 0.498 nan 8.150 nan 0.000 0.442 305 Y N 0.739 121.014 120.300 -0.042 0.000 2.207 305 Y HA -0.143 4.407 4.550 -0.001 0.000 0.287 305 Y C 2.495 178.376 175.900 -0.031 0.000 1.156 305 Y CA 1.403 59.461 58.100 -0.070 0.000 1.182 305 Y CB -0.391 37.910 38.460 -0.266 0.000 0.979 305 Y HN 0.302 nan 8.280 nan 0.000 0.521 306 A N -0.211 122.610 122.820 0.001 0.000 1.897 306 A HA -0.148 4.172 4.320 -0.001 0.000 0.215 306 A C 1.927 179.420 177.584 -0.152 0.000 1.181 306 A CA 1.731 53.731 52.037 -0.062 0.000 0.620 306 A CB -1.068 17.976 19.000 0.073 0.000 0.821 306 A HN 0.604 nan 8.150 nan 0.000 0.443 307 D N -0.172 120.152 120.400 -0.127 0.000 2.097 307 D HA -0.052 4.587 4.640 -0.001 0.000 0.195 307 D C 2.007 178.141 176.300 -0.276 0.000 0.989 307 D CA 1.680 55.587 54.000 -0.154 0.000 0.827 307 D CB -0.180 40.556 40.800 -0.107 0.000 0.966 307 D HN 0.326 nan 8.370 nan 0.000 0.456 308 A N -0.074 122.495 122.820 -0.418 0.000 1.917 308 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 308 A C 2.150 179.231 177.584 -0.839 0.000 1.182 308 A CA 1.265 52.839 52.037 -0.773 0.000 0.633 308 A CB -0.947 17.291 19.000 -1.271 0.000 0.819 308 A HN 0.371 nan 8.150 nan 0.000 0.448 309 L N 0.521 121.345 121.223 -0.666 0.000 2.012 309 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 309 L C 2.781 179.536 176.870 -0.191 0.000 1.073 309 L CA 2.462 57.083 54.840 -0.364 0.000 0.748 309 L CB -0.613 41.282 42.059 -0.273 0.000 0.891 309 L HN 0.609 nan 8.230 nan 0.000 0.431 310 R N -1.540 118.856 120.500 -0.174 0.000 2.235 310 R HA -0.051 4.289 4.340 -0.001 0.000 0.213 310 R C 1.572 177.773 176.300 -0.164 0.000 1.059 310 R CA 0.714 56.745 56.100 -0.114 0.000 0.997 310 R CB -0.544 29.712 30.300 -0.074 0.000 0.884 310 R HN 0.281 nan 8.270 nan 0.000 0.462 311 E N 1.741 121.802 120.200 -0.231 0.000 2.150 311 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 311 E C 0.658 177.113 176.600 -0.242 0.000 0.985 311 E CA 1.023 57.287 56.400 -0.226 0.000 0.814 311 E CB -0.160 29.384 29.700 -0.260 0.000 0.752 311 E HN 0.361 nan 8.360 nan 0.000 0.466 312 D N -0.190 120.027 120.400 -0.305 0.000 2.338 312 D HA 0.094 4.733 4.640 -0.001 0.000 0.239 312 D C 0.784 176.783 176.300 -0.502 0.000 1.095 312 D CA 0.686 54.489 54.000 -0.328 0.000 0.888 312 D CB -0.139 40.508 40.800 -0.256 0.000 0.899 312 D HN 0.244 nan 8.370 nan 0.000 0.525 313 G N 1.166 109.754 108.800 -0.353 0.000 2.221 313 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.265 313 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.265 313 G C 0.063 174.781 174.900 -0.303 0.000 1.041 313 G CA -0.047 44.877 45.100 -0.293 0.000 0.807 313 G HN 0.398 nan 8.290 nan 0.000 0.502 314 H N -0.731 118.364 119.070 0.041 0.000 2.525 314 H HA 0.419 4.974 4.556 -0.001 0.000 0.340 314 H C 0.203 175.627 175.328 0.160 0.000 1.168 314 H CA -0.606 55.524 56.048 0.137 0.000 1.247 314 H CB 1.054 30.942 29.762 0.210 0.000 1.568 314 H HN 0.359 nan 8.280 nan 0.000 0.536 315 H N 1.288 120.511 119.070 0.256 0.000 2.580 315 H HA 0.344 4.900 4.556 -0.001 0.000 0.322 315 H C -1.099 174.351 175.328 0.204 0.000 1.082 315 H CA -0.312 55.845 56.048 0.183 0.000 1.383 315 H CB 0.519 30.380 29.762 0.164 0.000 1.450 315 H HN 0.156 nan 8.280 nan 0.000 0.505 316 V N 5.854 125.610 119.914 -0.263 0.000 2.808 316 V HA 0.204 4.323 4.120 -0.001 0.000 0.308 316 V C -0.474 175.467 176.094 -0.257 0.000 1.099 316 V CA -0.905 61.311 62.300 -0.139 0.000 0.920 316 V CB 2.183 33.987 31.823 -0.031 0.000 1.014 316 V HN 0.689 nan 8.190 nan 0.000 0.425 317 K N 3.252 123.579 120.400 -0.121 0.000 2.358 317 K HA 0.753 5.072 4.320 -0.001 0.000 0.260 317 K C -1.594 174.984 176.600 -0.037 0.000 0.956 317 K CA -0.447 55.800 56.287 -0.066 0.000 0.834 317 K CB 1.945 34.453 32.500 0.012 0.000 1.102 317 K HN 0.487 nan 8.250 nan 0.000 0.431 318 V N 4.821 124.728 119.914 -0.012 0.000 2.370 318 V HA 0.292 4.411 4.120 -0.001 0.000 0.283 318 V C -0.499 175.605 176.094 0.016 0.000 1.023 318 V CA -0.866 61.441 62.300 0.012 0.000 0.857 318 V CB 1.600 33.438 31.823 0.025 0.000 0.985 318 V HN 0.502 nan 8.190 nan 0.000 0.443 319 V N 5.770 125.697 119.914 0.020 0.000 2.311 319 V HA 0.368 4.488 4.120 -0.001 0.000 0.275 319 V C -0.045 176.057 176.094 0.013 0.000 1.022 319 V CA -0.563 61.753 62.300 0.026 0.000 0.830 319 V CB 1.139 32.987 31.823 0.040 0.000 1.012 319 V HN 0.905 nan 8.190 nan 0.000 0.452 320 Q N 3.429 123.224 119.800 -0.007 0.000 2.303 320 Q HA 0.405 4.745 4.340 -0.001 0.000 0.257 320 Q C -0.882 175.034 176.000 -0.140 0.000 0.941 320 Q CA -0.428 55.346 55.803 -0.048 0.000 0.931 320 Q CB 1.664 30.389 28.738 -0.021 0.000 1.215 320 Q HN 0.762 nan 8.270 nan 0.000 0.437 321 C N 3.757 122.866 119.300 -0.319 0.000 2.184 321 C HA 0.110 4.569 4.460 -0.001 0.000 0.328 321 C C 1.585 176.179 174.990 -0.660 0.000 1.081 321 C CA -0.689 57.823 59.018 -0.843 0.000 1.533 321 C CB -0.544 26.419 27.740 -1.295 0.000 1.905 321 C HN 0.896 nan 8.230 nan 0.000 0.439 322 E N 1.482 121.523 120.200 -0.266 0.000 2.204 322 E HA -0.172 4.178 4.350 -0.001 0.000 0.195 322 E C 0.714 177.282 176.600 -0.054 0.000 0.990 322 E CA 1.416 57.763 56.400 -0.089 0.000 0.821 322 E CB -0.158 29.544 29.700 0.004 0.000 0.750 322 E HN 0.621 nan 8.360 nan 0.000 0.477 323 N N 1.069 119.843 118.700 0.123 0.000 2.336 323 N HA 0.158 4.897 4.740 -0.001 0.000 0.189 323 N C -0.116 175.384 175.510 -0.017 0.000 1.113 323 N CA 0.555 53.655 53.050 0.083 0.000 0.858 323 N CB 0.712 39.288 38.487 0.148 0.000 0.970 323 N HN 0.222 nan 8.380 nan 0.000 0.471 324 A N 0.707 123.398 122.820 -0.215 0.000 2.310 324 A HA 0.502 4.822 4.320 -0.001 0.000 0.299 324 A C 0.837 178.315 177.584 -0.177 0.000 1.147 324 A CA -0.479 51.374 52.037 -0.307 0.000 0.818 324 A CB 0.491 18.866 19.000 -1.043 0.000 1.096 324 A HN 0.208 nan 8.150 nan 0.000 0.495 325 T N -0.746 113.813 114.554 0.008 0.000 2.849 325 T HA 0.549 4.898 4.350 -0.001 0.000 0.276 325 T C 0.586 175.434 174.700 0.246 0.000 0.971 325 T CA -0.068 62.107 62.100 0.125 0.000 0.949 325 T CB 0.359 69.431 68.868 0.340 0.000 1.093 325 T HN 1.687 nan 8.240 nan 0.000 0.545 326 V N -0.961 119.108 119.914 0.258 0.000 3.061 326 V HA 0.460 4.579 4.120 -0.001 0.000 0.306 326 V C 1.636 177.755 176.094 0.043 0.000 1.118 326 V CA 0.236 62.658 62.300 0.203 0.000 1.231 326 V CB -0.677 31.242 31.823 0.159 0.000 0.956 326 V HN 1.903 nan 8.190 nan 0.000 0.499 327 G N 2.998 111.666 108.800 -0.221 0.000 2.168 327 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.263 327 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.263 327 G C 0.276 174.727 174.900 -0.748 0.000 0.977 327 G CA 1.063 45.748 45.100 -0.692 0.000 0.659 327 G HN 2.018 nan 8.290 nan 0.000 0.533 328 F N 0.716 120.393 119.950 -0.456 0.000 2.216 328 F HA 0.004 4.530 4.527 -0.001 0.000 0.300 328 F C 2.220 177.947 175.800 -0.123 0.000 1.085 328 F CA 1.301 59.192 58.000 -0.180 0.000 1.326 328 F CB -0.855 38.159 39.000 0.023 0.000 1.027 328 F HN 0.372 nan 8.300 nan 0.000 0.497 329 Y N 0.122 119.857 120.300 -0.942 0.000 2.632 329 Y HA 0.225 4.774 4.550 -0.001 0.000 0.301 329 Y C 1.407 177.206 175.900 -0.168 0.000 1.172 329 Y CA 0.068 57.827 58.100 -0.569 0.000 1.328 329 Y CB -1.348 36.691 38.460 -0.702 0.000 1.016 329 Y HN 0.211 nan 8.280 nan 0.000 0.529 330 L N 0.314 121.276 121.223 -0.435 0.000 2.509 330 L HA 0.212 4.552 4.340 -0.001 0.000 0.222 330 L C 0.150 176.871 176.870 -0.250 0.000 1.123 330 L CA 0.217 54.879 54.840 -0.297 0.000 0.856 330 L CB 0.104 41.905 42.059 -0.430 0.000 0.985 330 L HN 0.169 nan 8.230 nan 0.000 0.456 331 L N 1.237 122.299 121.223 -0.268 0.000 2.410 331 L HA 0.378 4.718 4.340 -0.001 0.000 0.270 331 L C -2.356 174.110 176.870 -0.673 0.000 0.983 331 L CA -1.478 53.133 54.840 -0.382 0.000 0.822 331 L CB 2.530 44.397 42.059 -0.319 0.000 1.285 331 L HN -0.253 nan 8.230 nan 0.000 0.409 332 P HA 0.119 nan 4.420 nan 0.000 0.220 332 P C -0.501 176.422 177.300 -0.629 0.000 1.806 332 P CA -0.122 62.096 63.100 -1.471 0.000 0.976 332 P CB -0.264 30.855 31.700 -0.969 0.000 1.952 333 N N -0.314 118.153 118.700 -0.389 0.000 2.240 333 N HA 0.057 4.797 4.740 -0.001 0.000 0.240 333 N C -0.296 175.227 175.510 0.022 0.000 1.277 333 N CA -0.295 52.692 53.050 -0.105 0.000 0.873 333 N CB 0.086 38.531 38.487 -0.072 0.000 1.222 333 N HN 0.109 nan 8.380 nan 0.000 0.507 334 T N -4.366 110.233 114.554 0.075 0.000 2.883 334 T HA 0.446 4.796 4.350 -0.001 0.000 0.296 334 T C 0.837 175.689 174.700 0.253 0.000 1.117 334 T CA -0.587 61.607 62.100 0.156 0.000 1.006 334 T CB 1.439 70.416 68.868 0.182 0.000 1.191 334 T HN -0.254 nan 8.240 nan 0.000 0.508 335 V N 0.960 120.958 119.914 0.141 0.000 2.343 335 V HA -0.170 3.949 4.120 -0.001 0.000 0.247 335 V C 2.646 178.860 176.094 0.199 0.000 1.051 335 V CA 1.790 64.180 62.300 0.149 0.000 1.036 335 V CB -1.132 30.667 31.823 -0.039 0.000 0.654 335 V HN 0.886 nan 8.190 nan 0.000 0.451 336 H N -1.176 117.999 119.070 0.175 0.000 2.352 336 H HA -0.223 4.333 4.556 -0.001 0.000 0.299 336 H C 2.142 177.708 175.328 0.398 0.000 1.097 336 H CA 2.155 58.296 56.048 0.156 0.000 1.311 336 H CB -0.643 29.027 29.762 -0.153 0.000 1.377 336 H HN 0.618 nan 8.280 nan 0.000 0.504 337 Y N 1.566 122.135 120.300 0.449 0.000 2.081 337 Y HA -0.319 4.231 4.550 -0.001 0.000 0.280 337 Y C 2.742 178.687 175.900 0.074 0.000 1.163 337 Y CA 2.005 60.249 58.100 0.240 0.000 1.135 337 Y CB -0.379 38.068 38.460 -0.021 0.000 0.970 337 Y HN 0.266 nan 8.280 nan 0.000 0.498 338 H N 0.056 119.322 119.070 0.327 0.000 2.357 338 H HA -0.127 4.428 4.556 -0.001 0.000 0.301 338 H C 2.156 177.527 175.328 0.073 0.000 1.082 338 H CA 1.790 57.932 56.048 0.158 0.000 1.342 338 H CB -0.333 29.552 29.762 0.206 0.000 1.389 338 H HN 0.571 nan 8.280 nan 0.000 0.511 339 E N 0.254 120.602 120.200 0.246 0.000 2.070 339 E HA -0.133 4.217 4.350 -0.001 0.000 0.197 339 E C 2.411 179.089 176.600 0.130 0.000 1.004 339 E CA 1.322 57.832 56.400 0.183 0.000 0.805 339 E CB 0.079 29.913 29.700 0.224 0.000 0.744 339 E HN 0.106 nan 8.360 nan 0.000 0.451 340 V N 0.991 120.991 119.914 0.142 0.000 2.379 340 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 340 V C 2.227 178.309 176.094 -0.020 0.000 1.044 340 V CA 1.199 63.557 62.300 0.097 0.000 1.036 340 V CB -0.276 31.677 31.823 0.217 0.000 0.664 340 V HN 0.339 nan 8.190 nan 0.000 0.453 341 M N -0.372 119.153 119.600 -0.125 0.000 2.149 341 M HA -0.199 4.280 4.480 -0.001 0.000 0.261 341 M C 2.149 178.424 176.300 -0.042 0.000 1.064 341 M CA 1.743 56.963 55.300 -0.134 0.000 1.102 341 M CB -1.211 31.234 32.600 -0.257 0.000 1.369 341 M HN 0.510 nan 8.290 nan 0.000 0.408 342 E N 0.426 120.630 120.200 0.007 0.000 2.077 342 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 342 E C 1.828 178.448 176.600 0.032 0.000 0.989 342 E CA 1.017 57.437 56.400 0.033 0.000 0.800 342 E CB 0.199 29.936 29.700 0.062 0.000 0.746 342 E HN 0.400 nan 8.360 nan 0.000 0.452 343 E N 0.480 120.703 120.200 0.038 0.000 2.085 343 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 343 E C 2.262 178.884 176.600 0.035 0.000 0.994 343 E CA 1.005 57.433 56.400 0.046 0.000 0.801 343 E CB -0.194 29.530 29.700 0.040 0.000 0.743 343 E HN 0.463 nan 8.360 nan 0.000 0.453 344 I N 0.791 121.343 120.570 -0.030 0.000 2.179 344 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 344 I C 2.752 178.829 176.117 -0.066 0.000 1.088 344 I CA 1.066 62.310 61.300 -0.092 0.000 1.357 344 I CB -0.329 37.527 38.000 -0.240 0.000 1.051 344 I HN 0.034 nan 8.210 nan 0.000 0.409 345 S N 0.587 116.251 115.700 -0.061 0.000 2.370 345 S HA -0.236 4.234 4.470 -0.001 0.000 0.226 345 S C 1.744 176.339 174.600 -0.008 0.000 1.033 345 S CA 1.965 60.134 58.200 -0.052 0.000 1.011 345 S CB -0.319 62.867 63.200 -0.023 0.000 0.852 345 S HN 0.361 nan 8.310 nan 0.000 0.457 346 D N 0.211 120.636 120.400 0.041 0.000 2.097 346 D HA -0.061 4.578 4.640 -0.001 0.000 0.195 346 D C 1.554 177.916 176.300 0.104 0.000 0.989 346 D CA 0.979 55.021 54.000 0.070 0.000 0.827 346 D CB -0.589 40.266 40.800 0.092 0.000 0.966 346 D HN 0.490 nan 8.370 nan 0.000 0.456 347 F N 1.306 121.242 119.950 -0.023 0.000 2.095 347 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 347 F C 2.163 177.939 175.800 -0.039 0.000 1.104 347 F CA 1.194 59.196 58.000 0.004 0.000 1.232 347 F CB -0.375 38.623 39.000 -0.004 0.000 0.987 347 F HN -0.107 nan 8.300 nan 0.000 0.475 348 L N 0.158 121.293 121.223 -0.147 0.000 2.013 348 L HA -0.320 4.019 4.340 -0.001 0.000 0.212 348 L C 2.314 179.075 176.870 -0.182 0.000 1.073 348 L CA 1.619 56.188 54.840 -0.450 0.000 0.753 348 L CB -1.006 40.768 42.059 -0.474 0.000 0.890 348 L HN 0.176 nan 8.230 nan 0.000 0.432 349 N N 0.155 118.807 118.700 -0.080 0.000 2.120 349 N HA -0.156 4.583 4.740 -0.001 0.000 0.188 349 N C 1.817 177.346 175.510 0.032 0.000 1.024 349 N CA 1.635 54.687 53.050 0.004 0.000 0.852 349 N CB -0.369 38.131 38.487 0.021 0.000 1.003 349 N HN 0.347 nan 8.380 nan 0.000 0.424 350 A N 0.345 123.160 122.820 -0.009 0.000 2.066 350 A HA 0.011 4.331 4.320 -0.001 0.000 0.218 350 A C 1.614 179.176 177.584 -0.035 0.000 1.157 350 A CA 1.027 53.059 52.037 -0.009 0.000 0.670 350 A CB -0.048 18.948 19.000 -0.008 0.000 0.804 350 A HN 0.248 nan 8.150 nan 0.000 0.453 351 N N -1.036 117.623 118.700 -0.069 0.000 2.171 351 N HA 0.073 4.813 4.740 -0.001 0.000 0.212 351 N C 1.084 176.620 175.510 0.044 0.000 1.184 351 N CA -0.056 52.950 53.050 -0.072 0.000 0.888 351 N CB 0.597 38.918 38.487 -0.276 0.000 1.038 351 N HN 0.322 nan 8.380 nan 0.000 0.517 352 L N 0.407 121.687 121.223 0.096 0.000 2.042 352 L HA -0.017 4.323 4.340 -0.001 0.000 0.210 352 L C 0.153 176.859 176.870 -0.274 0.000 1.076 352 L CA 1.732 56.549 54.840 -0.038 0.000 0.749 352 L CB -0.323 41.655 42.059 -0.135 0.000 0.893 352 L HN 0.002 nan 8.230 nan 0.000 0.432 353 Y N 0.000 120.285 120.300 -0.025 0.000 2.660 353 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 353 Y CA 0.000 58.072 58.100 -0.046 0.000 1.940 353 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 353 Y HN 0.000 nan 8.280 nan 0.000 0.758