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_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 0.000 176.168 176.094 0.123 0.000 1.182 15 V CA 0.000 62.354 62.300 0.090 0.000 1.235 15 V CB 0.000 31.886 31.823 0.105 0.000 1.184 16 V N 3.235 123.261 119.914 0.188 0.000 2.461 16 V HA 0.523 4.643 4.120 -0.001 0.000 0.275 16 V C -2.009 174.218 176.094 0.222 0.000 1.047 16 V CA -1.570 60.888 62.300 0.263 0.000 0.955 16 V CB 0.721 32.823 31.823 0.465 0.000 0.988 16 V HN 0.542 nan 8.190 nan 0.000 0.471 17 P HA 0.053 nan 4.420 nan 0.000 0.266 17 P C 0.672 178.099 177.300 0.212 0.000 1.195 17 P CA -0.320 62.875 63.100 0.159 0.000 0.768 17 P CB 0.624 32.406 31.700 0.136 0.000 0.838 18 L N 3.136 124.453 121.223 0.157 0.000 2.046 18 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 18 L C 2.158 179.177 176.870 0.249 0.000 1.077 18 L CA 1.990 56.930 54.840 0.168 0.000 0.747 18 L CB -1.164 40.934 42.059 0.064 0.000 0.896 18 L HN 0.518 nan 8.230 nan 0.000 0.432 19 H N -1.765 117.365 119.070 0.099 0.000 2.389 19 H HA -0.136 4.420 4.556 -0.001 0.000 0.299 19 H C 1.865 177.233 175.328 0.066 0.000 1.081 19 H CA 1.452 57.538 56.048 0.063 0.000 1.345 19 H CB 0.277 30.045 29.762 0.009 0.000 1.393 19 H HN 0.394 nan 8.280 nan 0.000 0.520 20 T N -0.273 114.419 114.554 0.231 0.000 2.684 20 T HA -0.238 4.111 4.350 -0.001 0.000 0.267 20 T C 1.481 176.269 174.700 0.147 0.000 1.036 20 T CA 1.478 63.656 62.100 0.131 0.000 1.148 20 T CB -0.623 68.341 68.868 0.160 0.000 0.863 20 T HN 0.534 nan 8.240 nan 0.000 0.436 21 W N 1.423 122.820 121.300 0.163 0.000 2.338 21 W HA -0.170 4.490 4.660 0.000 0.000 0.304 21 W C 2.166 178.738 176.519 0.089 0.000 1.212 21 W CA 0.782 58.283 57.345 0.260 0.000 1.264 21 W CB -0.513 29.114 29.460 0.278 0.000 1.142 21 W HN -0.048 nan 8.180 nan 0.000 0.512 22 V N 0.619 120.747 119.914 0.357 0.000 2.295 22 V HA -0.308 3.812 4.120 -0.001 0.000 0.246 22 V C 2.162 178.216 176.094 -0.067 0.000 1.049 22 V CA 1.901 64.302 62.300 0.167 0.000 1.024 22 V CB -1.230 30.700 31.823 0.179 0.000 0.648 22 V HN 0.267 nan 8.190 nan 0.000 0.447 23 L N -0.062 121.151 121.223 -0.018 0.000 1.976 23 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 23 L C 2.233 179.000 176.870 -0.172 0.000 1.071 23 L CA 2.102 56.891 54.840 -0.084 0.000 0.746 23 L CB -0.589 41.450 42.059 -0.034 0.000 0.890 23 L HN 0.171 nan 8.230 nan 0.000 0.432 24 I N -0.878 119.474 120.570 -0.364 0.000 2.315 24 I HA -0.192 3.977 4.170 -0.001 0.000 0.248 24 I C 2.468 178.195 176.117 -0.649 0.000 1.117 24 I CA 1.215 62.150 61.300 -0.608 0.000 1.404 24 I CB -1.668 35.602 38.000 -1.218 0.000 1.071 24 I HN 0.255 nan 8.210 nan 0.000 0.419 25 S N 1.146 116.416 115.700 -0.717 0.000 2.402 25 S HA -0.152 4.317 4.470 -0.001 0.000 0.229 25 S C 1.863 176.244 174.600 -0.364 0.000 1.021 25 S CA 1.096 58.967 58.200 -0.548 0.000 0.974 25 S CB -0.357 62.323 63.200 -0.866 0.000 0.800 25 S HN 0.457 nan 8.310 nan 0.000 0.484 26 N N 0.973 119.465 118.700 -0.347 0.000 2.120 26 N HA -0.057 4.683 4.740 -0.001 0.000 0.188 26 N C 1.361 176.610 175.510 -0.435 0.000 1.024 26 N CA 1.252 54.094 53.050 -0.347 0.000 0.852 26 N CB -0.402 37.860 38.487 -0.375 0.000 1.003 26 N HN 0.327 nan 8.380 nan 0.000 0.424 27 F N 1.713 121.370 119.950 -0.488 0.000 2.102 27 F HA -0.098 4.429 4.527 -0.001 0.000 0.298 27 F C 2.538 177.861 175.800 -0.795 0.000 1.105 27 F CA 1.350 58.873 58.000 -0.794 0.000 1.239 27 F CB -0.514 37.993 39.000 -0.822 0.000 0.991 27 F HN 0.079 nan 8.300 nan 0.000 0.474 28 K N 0.831 121.059 120.400 -0.286 0.000 2.009 28 K HA -0.202 4.117 4.320 -0.001 0.000 0.210 28 K C 2.028 178.578 176.600 -0.084 0.000 1.049 28 K CA 1.769 57.974 56.287 -0.137 0.000 0.929 28 K CB -0.509 31.958 32.500 -0.055 0.000 0.714 28 K HN 0.280 nan 8.250 nan 0.000 0.440 29 L N 0.832 121.983 121.223 -0.120 0.000 2.046 29 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 29 L C 2.577 179.418 176.870 -0.048 0.000 1.077 29 L CA 1.290 56.087 54.840 -0.072 0.000 0.747 29 L CB -0.442 41.564 42.059 -0.088 0.000 0.896 29 L HN 0.217 nan 8.230 nan 0.000 0.432 30 S N -1.061 114.581 115.700 -0.096 0.000 2.356 30 S HA -0.163 4.307 4.470 -0.001 0.000 0.223 30 S C 1.949 176.652 174.600 0.171 0.000 1.032 30 S CA 1.069 59.262 58.200 -0.012 0.000 1.005 30 S CB -0.376 62.778 63.200 -0.076 0.000 0.867 30 S HN 0.284 nan 8.310 nan 0.000 0.449 31 Y N 2.553 122.854 120.300 0.002 0.000 2.274 31 Y HA -0.022 4.527 4.550 -0.001 0.000 0.290 31 Y C 2.278 178.190 175.900 0.020 0.000 1.145 31 Y CA -0.090 58.041 58.100 0.051 0.000 1.203 31 Y CB -1.330 37.120 38.460 -0.016 0.000 0.984 31 Y HN 0.202 nan 8.280 nan 0.000 0.533 32 N N 0.492 119.276 118.700 0.140 0.000 2.091 32 N HA -0.195 4.544 4.740 -0.001 0.000 0.193 32 N C 1.786 177.287 175.510 -0.015 0.000 1.021 32 N CA 1.574 54.642 53.050 0.031 0.000 0.862 32 N CB -0.603 37.895 38.487 0.018 0.000 1.018 32 N HN 0.364 nan 8.380 nan 0.000 0.429 33 I N 0.059 120.632 120.570 0.004 0.000 2.928 33 I HA -0.089 4.081 4.170 -0.001 0.000 0.266 33 I C 1.634 177.700 176.117 -0.085 0.000 1.234 33 I CA 0.449 61.730 61.300 -0.031 0.000 1.483 33 I CB 0.053 38.043 38.000 -0.017 0.000 1.097 33 I HN 0.053 nan 8.210 nan 0.000 0.455 34 L N -0.114 121.053 121.223 -0.092 0.000 2.354 34 L HA 0.111 4.450 4.340 -0.001 0.000 0.212 34 L C 0.940 177.575 176.870 -0.392 0.000 1.091 34 L CA 0.186 54.840 54.840 -0.309 0.000 0.828 34 L CB -0.170 41.714 42.059 -0.291 0.000 0.973 34 L HN 0.050 nan 8.230 nan 0.000 0.461 35 R N 1.553 121.881 120.500 -0.287 0.000 2.347 35 R HA 0.263 4.602 4.340 -0.001 0.000 0.304 35 R C -0.334 175.844 176.300 -0.203 0.000 1.072 35 R CA -0.150 55.626 56.100 -0.539 0.000 0.980 35 R CB 0.612 30.112 30.300 -1.334 0.000 0.986 35 R HN 0.157 nan 8.270 nan 0.000 0.448 36 R N 1.455 122.026 120.500 0.119 0.000 2.486 36 R HA 0.239 4.578 4.340 -0.001 0.000 0.286 36 R C 0.893 177.377 176.300 0.307 0.000 0.999 36 R CA -0.312 55.884 56.100 0.159 0.000 0.993 36 R CB 1.341 31.737 30.300 0.160 0.000 1.084 36 R HN 0.699 nan 8.270 nan 0.000 0.487 37 A N 1.880 124.811 122.820 0.185 0.000 2.024 37 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 37 A C 1.243 178.949 177.584 0.203 0.000 1.164 37 A CA 1.951 54.106 52.037 0.197 0.000 0.643 37 A CB -0.433 18.632 19.000 0.108 0.000 0.806 37 A HN 0.853 nan 8.150 nan 0.000 0.451 38 D N -2.265 118.233 120.400 0.164 0.000 2.349 38 D HA 0.281 4.920 4.640 -0.001 0.000 0.224 38 D C 1.134 177.475 176.300 0.068 0.000 1.029 38 D CA 0.860 54.918 54.000 0.097 0.000 0.879 38 D CB -0.626 40.213 40.800 0.064 0.000 0.906 38 D HN 0.774 nan 8.370 nan 0.000 0.528 39 G N -0.107 108.783 108.800 0.149 0.000 2.176 39 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.253 39 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.253 39 G C 0.508 175.382 174.900 -0.043 0.000 0.979 39 G CA 0.595 45.611 45.100 -0.140 0.000 0.641 39 G HN 0.801 nan 8.290 nan 0.000 0.530 40 T N -2.140 112.524 114.554 0.184 0.000 2.862 40 T HA 0.746 5.095 4.350 -0.001 0.000 0.276 40 T C -0.393 174.590 174.700 0.472 0.000 0.974 40 T CA -0.524 61.712 62.100 0.227 0.000 0.966 40 T CB 2.449 71.397 68.868 0.134 0.000 1.072 40 T HN 1.055 nan 8.240 nan 0.000 0.538 41 F N 0.078 120.147 119.950 0.198 0.000 2.569 41 F HA 0.396 4.923 4.527 -0.001 0.000 0.312 41 F C -0.210 175.651 175.800 0.102 0.000 1.109 41 F CA -1.068 57.053 58.000 0.202 0.000 0.919 41 F CB 2.086 41.226 39.000 0.234 0.000 1.211 41 F HN 0.566 nan 8.300 nan 0.000 0.446 42 E N 4.768 124.572 120.200 -0.661 0.000 1.999 42 E HA 0.009 4.359 4.350 -0.001 0.000 0.296 42 E C 1.136 177.471 176.600 -0.442 0.000 1.187 42 E CA -0.001 56.128 56.400 -0.451 0.000 1.229 42 E CB 0.187 29.650 29.700 -0.394 0.000 1.131 42 E HN 0.550 nan 8.360 nan 0.000 0.478 43 R N 1.633 122.101 120.500 -0.053 0.000 2.083 43 R HA -0.157 4.183 4.340 -0.001 0.000 0.237 43 R C 1.015 177.383 176.300 0.114 0.000 1.137 43 R CA 1.743 57.966 56.100 0.204 0.000 0.951 43 R CB -0.120 30.340 30.300 0.267 0.000 0.851 43 R HN 0.184 nan 8.270 nan 0.000 0.434 44 D N -0.311 120.123 120.400 0.057 0.000 2.144 44 D HA -0.140 4.500 4.640 -0.001 0.000 0.199 44 D C 1.705 178.048 176.300 0.072 0.000 0.984 44 D CA 1.063 55.099 54.000 0.060 0.000 0.834 44 D CB -0.212 40.602 40.800 0.023 0.000 0.955 44 D HN 0.173 nan 8.370 nan 0.000 0.465 45 L N 0.455 121.689 121.223 0.017 0.000 2.044 45 L HA 0.113 4.452 4.340 -0.001 0.000 0.205 45 L C 2.214 179.153 176.870 0.114 0.000 1.075 45 L CA 1.883 56.748 54.840 0.042 0.000 0.747 45 L CB -1.039 40.996 42.059 -0.040 0.000 0.903 45 L HN 0.074 nan 8.230 nan 0.000 0.435 46 G N -0.777 108.060 108.800 0.062 0.000 2.513 46 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.219 46 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.219 46 G C 1.436 176.466 174.900 0.217 0.000 1.160 46 G CA 0.878 46.089 45.100 0.185 0.000 0.767 46 G HN 0.453 nan 8.290 nan 0.000 0.571 47 E N -0.341 119.975 120.200 0.193 0.000 2.106 47 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 47 E C 2.087 178.770 176.600 0.139 0.000 0.984 47 E CA 0.828 57.321 56.400 0.156 0.000 0.806 47 E CB -0.374 29.408 29.700 0.137 0.000 0.750 47 E HN 0.625 nan 8.360 nan 0.000 0.458 48 Y N 1.124 121.451 120.300 0.046 0.000 2.224 48 Y HA -0.119 4.430 4.550 -0.001 0.000 0.289 48 Y C 2.071 177.984 175.900 0.023 0.000 1.146 48 Y CA 1.309 59.424 58.100 0.025 0.000 1.182 48 Y CB -0.079 38.388 38.460 0.011 0.000 0.983 48 Y HN -0.074 nan 8.280 nan 0.000 0.524 49 L N -0.196 121.083 121.223 0.094 0.000 2.509 49 L HA 0.040 4.380 4.340 -0.001 0.000 0.222 49 L C 0.325 177.186 176.870 -0.015 0.000 1.123 49 L CA 0.047 54.897 54.840 0.016 0.000 0.856 49 L CB -0.373 41.750 42.059 0.106 0.000 0.985 49 L HN 0.078 nan 8.230 nan 0.000 0.456 50 D N 1.187 121.611 120.400 0.042 0.000 2.414 50 D HA -0.026 4.613 4.640 -0.001 0.000 0.242 50 D C 0.298 176.585 176.300 -0.022 0.000 1.129 50 D CA 0.079 54.117 54.000 0.064 0.000 0.885 50 D CB 0.684 41.558 40.800 0.124 0.000 1.198 50 D HN -0.083 nan 8.370 nan 0.000 0.437 51 R N 3.170 123.654 120.500 -0.026 0.000 2.202 51 R HA 0.394 4.733 4.340 -0.001 0.000 0.334 51 R C -0.344 175.949 176.300 -0.012 0.000 1.036 51 R CA -0.402 55.666 56.100 -0.054 0.000 0.878 51 R CB 0.330 30.575 30.300 -0.093 0.000 1.067 51 R HN 0.435 nan 8.270 nan 0.000 0.457 52 R N 2.462 122.947 120.500 -0.025 0.000 2.854 52 R HA 0.512 4.852 4.340 -0.001 0.000 0.271 52 R C -1.015 175.274 176.300 -0.019 0.000 0.994 52 R CA -1.019 55.076 56.100 -0.008 0.000 0.945 52 R CB 2.343 32.639 30.300 -0.007 0.000 1.194 52 R HN 0.455 nan 8.270 nan 0.000 0.476 53 V N -1.248 118.662 119.914 -0.006 0.000 2.962 53 V HA 0.682 4.801 4.120 -0.001 0.000 0.313 53 V C -2.505 173.578 176.094 -0.018 0.000 1.099 53 V CA -2.320 59.971 62.300 -0.015 0.000 0.971 53 V CB 1.789 33.606 31.823 -0.010 0.000 1.028 53 V HN 0.670 nan 8.190 nan 0.000 0.430 54 P HA 0.488 nan 4.420 nan 0.000 0.278 54 P C -0.196 177.063 177.300 -0.067 0.000 1.258 54 P CA -0.122 62.952 63.100 -0.043 0.000 0.811 54 P CB 1.192 32.867 31.700 -0.043 0.000 1.063 55 A N 1.840 124.603 122.820 -0.095 0.000 2.406 55 A HA 0.330 4.650 4.320 -0.001 0.000 0.243 55 A C 0.311 177.789 177.584 -0.176 0.000 1.082 55 A CA 0.132 52.066 52.037 -0.172 0.000 0.786 55 A CB -0.463 18.427 19.000 -0.183 0.000 1.029 55 A HN 0.681 nan 8.150 nan 0.000 0.495 56 N N -0.540 118.001 118.700 -0.265 0.000 2.578 56 N HA 0.375 5.115 4.740 -0.001 0.000 0.282 56 N C 0.257 175.547 175.510 -0.366 0.000 1.119 56 N CA 0.195 53.107 53.050 -0.231 0.000 0.948 56 N CB 1.786 40.188 38.487 -0.141 0.000 1.546 56 N HN 0.597 nan 8.380 nan 0.000 0.525 57 A N 1.919 124.545 122.820 -0.323 0.000 2.019 57 A HA -0.067 4.253 4.320 -0.001 0.000 0.219 57 A C 1.253 178.755 177.584 -0.136 0.000 1.164 57 A CA 0.919 52.778 52.037 -0.296 0.000 0.644 57 A CB -0.180 18.854 19.000 0.056 0.000 0.805 57 A HN 0.499 nan 8.150 nan 0.000 0.449 58 R N 0.994 121.435 120.500 -0.098 0.000 2.370 58 R HA 0.305 4.645 4.340 -0.001 0.000 0.309 58 R C -3.011 173.248 176.300 -0.067 0.000 1.059 58 R CA -1.458 54.608 56.100 -0.056 0.000 0.981 58 R CB -0.608 29.667 30.300 -0.041 0.000 0.972 58 R HN 0.303 nan 8.270 nan 0.000 0.437 59 P HA 0.110 nan 4.420 nan 0.000 0.268 59 P C -0.934 176.349 177.300 -0.028 0.000 1.205 59 P CA -0.276 62.805 63.100 -0.031 0.000 0.771 59 P CB 0.462 32.158 31.700 -0.006 0.000 0.858 60 L N 2.762 123.970 121.223 -0.025 0.000 2.325 60 L HA 0.312 4.651 4.340 -0.001 0.000 0.281 60 L C 0.299 177.165 176.870 -0.007 0.000 1.004 60 L CA -0.135 54.694 54.840 -0.018 0.000 0.823 60 L CB 0.400 42.445 42.059 -0.022 0.000 1.236 60 L HN 0.467 nan 8.230 nan 0.000 0.415 61 E N 4.244 124.440 120.200 -0.005 0.000 2.328 61 E HA -0.274 4.075 4.350 -0.001 0.000 0.233 61 E C 0.979 177.582 176.600 0.006 0.000 1.219 61 E CA 0.811 57.211 56.400 -0.000 0.000 0.717 61 E CB -1.296 28.403 29.700 -0.002 0.000 1.210 61 E HN 1.257 nan 8.360 nan 0.000 0.381 62 G N -2.000 106.803 108.800 0.006 0.000 2.175 62 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.244 62 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.244 62 G C 0.186 175.098 174.900 0.020 0.000 0.982 62 G CA 0.048 45.156 45.100 0.013 0.000 0.641 62 G HN 0.384 nan 8.290 nan 0.000 0.527 63 V N 0.992 120.919 119.914 0.021 0.000 2.604 63 V HA 0.785 4.904 4.120 -0.001 0.000 0.305 63 V C 0.175 176.276 176.094 0.012 0.000 1.043 63 V CA -0.288 62.038 62.300 0.042 0.000 0.888 63 V CB 1.916 33.778 31.823 0.065 0.000 0.995 63 V HN 0.343 nan 8.190 nan 0.000 0.429 64 S N 2.235 117.931 115.700 -0.006 0.000 2.664 64 S HA 0.876 5.345 4.470 -0.001 0.000 0.304 64 S C -0.258 174.135 174.600 -0.344 0.000 1.099 64 S CA -0.674 57.413 58.200 -0.189 0.000 1.003 64 S CB 1.947 65.044 63.200 -0.171 0.000 1.092 64 S HN 1.015 nan 8.310 nan 0.000 0.525 65 S N 0.548 115.784 115.700 -0.774 0.000 2.564 65 S HA 0.860 5.330 4.470 -0.001 0.000 0.274 65 S C -1.573 172.329 174.600 -1.164 0.000 1.124 65 S CA -0.846 56.847 58.200 -0.845 0.000 0.869 65 S CB 0.794 63.575 63.200 -0.698 0.000 1.105 65 S HN 0.485 nan 8.310 nan 0.000 0.472 66 F N 0.151 119.967 119.950 -0.223 0.000 2.588 66 F HA 0.423 4.949 4.527 -0.001 0.000 0.318 66 F C -0.658 175.081 175.800 -0.101 0.000 1.155 66 F CA -0.796 57.131 58.000 -0.121 0.000 0.967 66 F CB 1.661 40.611 39.000 -0.083 0.000 1.236 66 F HN 0.438 nan 8.300 nan 0.000 0.455 67 D N 1.127 121.572 120.400 0.075 0.000 2.255 67 D HA 0.280 4.920 4.640 -0.001 0.000 0.249 67 D C -0.936 175.449 176.300 0.142 0.000 1.078 67 D CA 0.148 54.183 54.000 0.059 0.000 0.896 67 D CB 1.244 42.049 40.800 0.008 0.000 1.194 67 D HN 0.584 nan 8.370 nan 0.000 0.429 68 H N 0.826 119.876 119.070 -0.034 0.000 2.966 68 H HA 0.386 4.942 4.556 -0.001 0.000 0.347 68 H C -1.048 174.194 175.328 -0.145 0.000 1.048 68 H CA -0.604 55.404 56.048 -0.066 0.000 1.295 68 H CB 0.538 30.267 29.762 -0.054 0.000 1.744 68 H HN 0.173 nan 8.280 nan 0.000 0.513 69 I N 6.742 126.988 120.570 -0.541 0.000 2.471 69 I HA 0.065 4.235 4.170 -0.001 0.000 0.286 69 I C 1.342 177.038 176.117 -0.701 0.000 1.079 69 I CA 0.346 61.360 61.300 -0.476 0.000 1.398 69 I CB 0.694 38.523 38.000 -0.285 0.000 1.403 69 I HN 0.718 nan 8.210 nan 0.000 0.530 70 I N 0.614 120.875 120.570 -0.516 0.000 4.323 70 I HA 0.419 4.589 4.170 -0.001 0.000 0.328 70 I C 0.076 176.030 176.117 -0.271 0.000 1.310 70 I CA 0.167 61.113 61.300 -0.589 0.000 1.186 70 I CB 0.545 37.918 38.000 -1.045 0.000 1.130 70 I HN 0.381 nan 8.210 nan 0.000 0.411 71 D N 0.736 121.027 120.400 -0.181 0.000 2.346 71 D HA 0.166 4.806 4.640 -0.001 0.000 0.255 71 D C 0.797 177.056 176.300 -0.069 0.000 1.276 71 D CA -0.102 53.853 54.000 -0.075 0.000 0.941 71 D CB 1.584 42.366 40.800 -0.030 0.000 1.199 71 D HN -0.028 nan 8.370 nan 0.000 0.537 72 Q N 1.574 121.338 119.800 -0.060 0.000 2.181 72 Q HA -0.141 4.199 4.340 -0.001 0.000 0.205 72 Q C 2.519 178.506 176.000 -0.022 0.000 0.980 72 Q CA 1.745 57.520 55.803 -0.047 0.000 0.862 72 Q CB -0.820 27.898 28.738 -0.034 0.000 0.905 72 Q HN 0.778 nan 8.270 nan 0.000 0.429 73 S N -0.515 115.180 115.700 -0.008 0.000 2.462 73 S HA -0.060 4.410 4.470 -0.001 0.000 0.243 73 S C 1.778 176.380 174.600 0.002 0.000 1.003 73 S CA 1.774 59.977 58.200 0.004 0.000 0.970 73 S CB -0.093 63.116 63.200 0.015 0.000 0.762 73 S HN 0.319 nan 8.310 nan 0.000 0.510 74 V N -1.595 118.313 119.914 -0.010 0.000 3.332 74 V HA 0.408 4.527 4.120 -0.001 0.000 0.263 74 V C 1.285 177.363 176.094 -0.026 0.000 1.562 74 V CA 0.230 62.523 62.300 -0.012 0.000 1.040 74 V CB 0.118 31.931 31.823 -0.016 0.000 0.857 74 V HN 0.866 nan 8.190 nan 0.000 0.428 75 G N 2.100 110.875 108.800 -0.042 0.000 2.314 75 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.292 75 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.292 75 G C -0.252 174.608 174.900 -0.066 0.000 1.059 75 G CA 0.493 45.557 45.100 -0.060 0.000 0.982 75 G HN 0.421 nan 8.290 nan 0.000 0.505 76 L N 0.452 121.630 121.223 -0.075 0.000 2.418 76 L HA 0.520 4.860 4.340 -0.001 0.000 0.274 76 L C 0.524 177.321 176.870 -0.121 0.000 1.135 76 L CA 0.151 54.948 54.840 -0.072 0.000 0.870 76 L CB 0.565 42.595 42.059 -0.049 0.000 1.154 76 L HN 0.371 nan 8.230 nan 0.000 0.462 77 E N 3.523 123.669 120.200 -0.089 0.000 2.202 77 E HA 0.627 4.976 4.350 -0.001 0.000 0.272 77 E C -1.269 175.287 176.600 -0.072 0.000 0.951 77 E CA -0.690 55.647 56.400 -0.104 0.000 0.813 77 E CB 2.197 31.859 29.700 -0.063 0.000 1.151 77 E HN 0.525 nan 8.360 nan 0.000 0.398 78 V N 0.199 120.064 119.914 -0.082 0.000 3.001 78 V HA 0.667 4.786 4.120 -0.001 0.000 0.314 78 V C -0.702 175.403 176.094 0.019 0.000 1.099 78 V CA -1.088 61.202 62.300 -0.016 0.000 0.989 78 V CB 1.967 33.769 31.823 -0.036 0.000 1.040 78 V HN 0.654 nan 8.190 nan 0.000 0.434 79 R N 1.980 122.510 120.500 0.051 0.000 2.387 79 R HA 0.770 5.109 4.340 -0.001 0.000 0.314 79 R C -1.359 174.918 176.300 -0.038 0.000 0.958 79 R CA -0.669 55.405 56.100 -0.044 0.000 0.846 79 R CB 1.424 31.657 30.300 -0.113 0.000 1.147 79 R HN 0.869 nan 8.270 nan 0.000 0.447 80 I N 4.745 125.280 120.570 -0.059 0.000 2.377 80 I HA 0.316 4.486 4.170 -0.001 0.000 0.293 80 I C -0.991 175.111 176.117 -0.026 0.000 0.987 80 I CA -0.716 60.656 61.300 0.120 0.000 1.185 80 I CB 1.286 39.453 38.000 0.279 0.000 1.341 80 I HN 0.559 nan 8.210 nan 0.000 0.455 81 Y N 3.924 124.343 120.300 0.198 0.000 2.446 81 Y HA 0.771 5.320 4.550 -0.001 0.000 0.345 81 Y C 0.117 176.104 175.900 0.145 0.000 0.984 81 Y CA -0.844 57.334 58.100 0.131 0.000 1.058 81 Y CB 1.933 40.434 38.460 0.069 0.000 1.220 81 Y HN 0.534 nan 8.280 nan 0.000 0.455 82 R N -0.368 120.296 120.500 0.273 0.000 2.663 82 R HA 0.935 5.275 4.340 -0.001 0.000 0.267 82 R C -1.249 175.118 176.300 0.111 0.000 1.038 82 R CA -0.938 55.258 56.100 0.158 0.000 0.886 82 R CB 0.412 30.784 30.300 0.121 0.000 1.249 82 R HN 1.167 nan 8.270 nan 0.000 0.463 83 A N 0.765 123.614 122.820 0.047 0.000 2.498 83 A HA 0.732 5.052 4.320 -0.001 0.000 0.239 83 A C 0.660 178.267 177.584 0.039 0.000 1.068 83 A CA 0.384 52.441 52.037 0.033 0.000 0.766 83 A CB -0.273 18.731 19.000 0.008 0.000 1.003 83 A HN 2.140 nan 8.150 nan 0.000 0.497 110 A N 0.399 123.285 122.820 0.110 0.000 1.855 110 A HA 0.413 4.732 4.320 -0.001 0.000 0.213 110 A C 0.869 178.519 177.584 0.111 0.000 1.195 110 A CA 1.758 53.849 52.037 0.091 0.000 0.610 110 A CB -0.234 18.805 19.000 0.065 0.000 0.837 110 A HN 1.023 nan 8.150 nan 0.000 0.444 111 E N 0.116 120.401 120.200 0.141 0.000 2.214 111 E HA 0.458 4.808 4.350 -0.001 0.000 0.274 111 E C -2.811 173.901 176.600 0.186 0.000 0.977 111 E CA -2.075 54.414 56.400 0.149 0.000 0.827 111 E CB 1.067 30.851 29.700 0.141 0.000 1.130 111 E HN 0.316 nan 8.360 nan 0.000 0.394 112 P HA 0.128 nan 4.420 nan 0.000 0.265 112 P C -0.715 176.585 177.300 0.001 0.000 1.187 112 P CA 0.316 63.370 63.100 -0.077 0.000 0.766 112 P CB 0.078 31.666 31.700 -0.186 0.000 0.820 113 F N 1.149 121.062 119.950 -0.062 0.000 2.613 113 F HA 0.765 5.291 4.527 -0.001 0.000 0.310 113 F C -3.029 172.761 175.800 -0.015 0.000 1.085 113 F CA -3.332 54.648 58.000 -0.033 0.000 0.945 113 F CB 0.713 39.714 39.000 0.002 0.000 1.298 113 F HN 0.083 nan 8.300 nan 0.000 0.455 114 P HA 0.307 nan 4.420 nan 0.000 0.284 114 P C -1.033 176.462 177.300 0.325 0.000 1.253 114 P CA -0.346 62.881 63.100 0.213 0.000 0.800 114 P CB 2.084 33.831 31.700 0.079 0.000 0.961 115 V N 4.880 124.956 119.914 0.270 0.000 2.370 115 V HA 0.305 4.424 4.120 -0.001 0.000 0.279 115 V C 0.594 176.852 176.094 0.274 0.000 1.029 115 V CA -0.505 61.960 62.300 0.276 0.000 0.870 115 V CB 0.880 32.827 31.823 0.207 0.000 0.984 115 V HN 0.387 nan 8.190 nan 0.000 0.451 116 I N 6.094 126.806 120.570 0.237 0.000 2.321 116 I HA 0.418 4.587 4.170 -0.001 0.000 0.291 116 I C -0.196 176.056 176.117 0.225 0.000 0.998 116 I CA -0.211 61.227 61.300 0.230 0.000 1.227 116 I CB 1.287 39.368 38.000 0.135 0.000 1.368 116 I HN 0.431 nan 8.210 nan 0.000 0.466 117 I N 6.582 127.264 120.570 0.187 0.000 2.325 117 I HA 0.232 4.401 4.170 -0.001 0.000 0.291 117 I C -0.518 175.577 176.117 -0.038 0.000 1.019 117 I CA -0.297 61.037 61.300 0.056 0.000 1.302 117 I CB 0.691 38.702 38.000 0.019 0.000 1.401 117 I HN 0.413 nan 8.210 nan 0.000 0.485 118 F N 7.781 127.574 119.950 -0.261 0.000 2.469 118 F HA 0.587 5.114 4.527 -0.001 0.000 0.332 118 F C -1.246 174.261 175.800 -0.489 0.000 1.103 118 F CA -0.956 56.923 58.000 -0.201 0.000 0.979 118 F CB 1.058 40.078 39.000 0.033 0.000 1.137 118 F HN 0.136 nan 8.300 nan 0.000 0.463 119 F N 5.143 124.548 119.950 -0.909 0.000 2.427 119 F HA 0.301 4.828 4.527 -0.001 0.000 0.348 119 F C -0.019 175.011 175.800 -1.283 0.000 1.125 119 F CA -0.888 56.649 58.000 -0.772 0.000 0.989 119 F CB 0.526 39.206 39.000 -0.533 0.000 1.165 119 F HN 0.586 nan 8.300 nan 0.000 0.442 120 H N 0.661 119.289 119.070 -0.736 0.000 2.836 120 H HA 0.521 5.077 4.556 -0.001 0.000 0.368 120 H C 0.553 175.543 175.328 -0.563 0.000 1.164 120 H CA -0.397 55.089 56.048 -0.938 0.000 1.425 120 H CB 0.315 29.536 29.762 -0.900 0.000 1.414 120 H HN 0.687 nan 8.280 nan 0.000 0.614 121 G N -0.881 107.657 108.800 -0.437 0.000 2.509 121 G HA2 0.439 4.399 3.960 -0.001 0.000 0.269 121 G HA3 0.439 4.399 3.960 -0.001 0.000 0.269 121 G C 0.633 175.585 174.900 0.086 0.000 1.416 121 G CA -0.897 44.144 45.100 -0.099 0.000 1.052 121 G HN 1.575 nan 8.290 nan 0.000 0.542 122 G N -2.554 106.250 108.800 0.005 0.000 2.164 122 G HA2 0.064 4.024 3.960 -0.001 0.000 0.154 122 G HA3 0.064 4.024 3.960 -0.001 0.000 0.154 122 G C 0.598 175.381 174.900 -0.195 0.000 1.014 122 G CA 0.548 45.659 45.100 0.018 0.000 0.683 122 G HN 1.763 nan 8.290 nan 0.000 0.500 123 S N -1.678 113.787 115.700 -0.393 0.000 3.587 123 S HA -0.292 4.177 4.470 -0.001 0.000 0.337 123 S C 1.232 175.650 174.600 -0.303 0.000 1.119 123 S CA 1.516 59.383 58.200 -0.556 0.000 0.976 123 S CB -1.647 60.995 63.200 -0.931 0.000 0.922 123 S HN 1.793 nan 8.310 nan 0.000 0.503 124 F N -4.734 115.064 119.950 -0.252 0.000 2.502 124 F HA -0.303 4.224 4.527 -0.001 0.000 0.480 124 F C 1.340 177.078 175.800 -0.103 0.000 0.543 124 F CA 1.079 58.961 58.000 -0.196 0.000 1.350 124 F CB -1.490 37.269 39.000 -0.402 0.000 1.999 124 F HN 0.331 nan 8.300 nan 0.000 0.267 125 V N -1.759 118.119 119.914 -0.060 0.000 3.151 125 V HA 0.157 4.276 4.120 -0.001 0.000 0.241 125 V C 1.005 176.809 176.094 -0.483 0.000 1.173 125 V CA 0.854 62.957 62.300 -0.328 0.000 1.154 125 V CB 0.085 31.657 31.823 -0.419 0.000 0.898 125 V HN 0.206 nan 8.190 nan 0.000 0.473 126 H N -0.202 118.752 119.070 -0.192 0.000 2.544 126 H HA 0.692 5.248 4.556 -0.001 0.000 0.342 126 H C 0.259 175.564 175.328 -0.038 0.000 1.185 126 H CA 0.372 56.328 56.048 -0.153 0.000 1.264 126 H CB 1.760 31.331 29.762 -0.318 0.000 1.607 126 H HN 0.283 nan 8.280 nan 0.000 0.550 127 S N -0.060 115.709 115.700 0.116 0.000 3.976 127 S HA -0.127 4.343 4.470 -0.001 0.000 0.652 127 S C -0.287 174.011 174.600 -0.503 0.000 1.522 127 S CA 0.483 58.644 58.200 -0.066 0.000 1.667 127 S CB -0.611 62.636 63.200 0.079 0.000 0.332 127 S HN 0.939 nan 8.310 nan 0.000 1.594 128 S N -0.873 114.399 115.700 -0.713 0.000 2.615 128 S HA 0.745 5.215 4.470 -0.001 0.000 0.269 128 S C 0.595 174.980 174.600 -0.358 0.000 1.161 128 S CA 0.530 58.416 58.200 -0.525 0.000 0.817 128 S CB 1.117 64.222 63.200 -0.157 0.000 1.131 128 S HN 1.941 nan 8.310 nan 0.000 0.467 129 A N 1.459 124.241 122.820 -0.064 0.000 2.067 129 A HA 0.079 4.399 4.320 -0.001 0.000 0.219 129 A C 1.983 179.646 177.584 0.131 0.000 1.158 129 A CA 1.952 54.066 52.037 0.128 0.000 0.661 129 A CB -0.991 18.105 19.000 0.159 0.000 0.801 129 A HN 1.501 nan 8.150 nan 0.000 0.452 130 S N -0.744 114.987 115.700 0.052 0.000 2.558 130 S HA 0.139 4.608 4.470 -0.001 0.000 0.217 130 S C 0.674 175.312 174.600 0.062 0.000 0.975 130 S CA 0.230 58.465 58.200 0.057 0.000 0.912 130 S CB -0.354 62.856 63.200 0.018 0.000 0.776 130 S HN 0.245 nan 8.310 nan 0.000 0.526 131 S N 2.839 118.584 115.700 0.074 0.000 2.546 131 S HA 0.105 4.575 4.470 -0.001 0.000 0.290 131 S C 1.244 175.891 174.600 0.078 0.000 1.290 131 S CA 0.012 58.269 58.200 0.094 0.000 1.069 131 S CB 0.757 64.060 63.200 0.171 0.000 0.846 131 S HN 0.534 nan 8.310 nan 0.000 0.495 132 T N 3.928 118.497 114.554 0.026 0.000 2.720 132 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 132 T C 1.884 176.538 174.700 -0.077 0.000 1.037 132 T CA 1.869 63.959 62.100 -0.016 0.000 1.144 132 T CB -0.618 68.230 68.868 -0.033 0.000 0.864 132 T HN 0.811 nan 8.240 nan 0.000 0.444 133 I N -1.546 118.938 120.570 -0.143 0.000 2.264 133 I HA -0.196 3.974 4.170 -0.001 0.000 0.248 133 I C 2.112 177.985 176.117 -0.408 0.000 1.111 133 I CA 1.739 62.837 61.300 -0.335 0.000 1.382 133 I CB -0.688 37.004 38.000 -0.513 0.000 1.060 133 I HN 0.129 nan 8.210 nan 0.000 0.418 134 Y N 1.065 121.346 120.300 -0.032 0.000 2.397 134 Y HA -0.014 4.535 4.550 -0.001 0.000 0.292 134 Y C 2.243 178.057 175.900 -0.143 0.000 1.115 134 Y CA 0.989 59.062 58.100 -0.045 0.000 1.208 134 Y CB -0.627 37.928 38.460 0.158 0.000 1.046 134 Y HN 0.237 nan 8.280 nan 0.000 0.552 135 D N -0.705 119.746 120.400 0.085 0.000 2.123 135 D HA -0.213 4.427 4.640 -0.001 0.000 0.196 135 D C 2.426 178.634 176.300 -0.153 0.000 0.992 135 D CA 1.725 55.762 54.000 0.061 0.000 0.833 135 D CB -0.014 40.870 40.800 0.141 0.000 0.954 135 D HN 0.149 nan 8.370 nan 0.000 0.455 136 S N -1.097 114.511 115.700 -0.153 0.000 2.368 136 S HA -0.123 4.347 4.470 -0.001 0.000 0.224 136 S C 1.887 176.302 174.600 -0.309 0.000 1.029 136 S CA 0.734 58.819 58.200 -0.192 0.000 0.988 136 S CB -0.469 62.637 63.200 -0.157 0.000 0.838 136 S HN 0.314 nan 8.310 nan 0.000 0.462 137 L N 1.674 122.660 121.223 -0.395 0.000 2.042 137 L HA -0.061 4.279 4.340 -0.001 0.000 0.210 137 L C 2.516 178.791 176.870 -0.992 0.000 1.076 137 L CA 1.926 56.367 54.840 -0.665 0.000 0.749 137 L CB -1.210 40.442 42.059 -0.678 0.000 0.893 137 L HN 0.479 nan 8.230 nan 0.000 0.432 138 C N -0.715 118.048 119.300 -0.894 0.000 2.440 138 C HA -0.097 4.362 4.460 -0.001 0.000 0.278 138 C C 2.766 177.324 174.990 -0.721 0.000 1.295 138 C CA 0.704 59.156 59.018 -0.943 0.000 1.738 138 C CB -1.014 25.987 27.740 -1.230 0.000 1.987 138 C HN 0.508 nan 8.230 nan 0.000 0.492 139 R N 0.507 120.650 120.500 -0.596 0.000 2.081 139 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 139 R C 2.373 178.578 176.300 -0.158 0.000 1.131 139 R CA 1.344 57.279 56.100 -0.275 0.000 0.960 139 R CB -0.350 29.866 30.300 -0.140 0.000 0.856 139 R HN 0.342 nan 8.270 nan 0.000 0.436 140 R N 0.505 120.889 120.500 -0.193 0.000 2.091 140 R HA -0.136 4.204 4.340 -0.001 0.000 0.238 140 R C 1.790 178.130 176.300 0.066 0.000 1.136 140 R CA 1.609 57.665 56.100 -0.073 0.000 0.959 140 R CB -0.520 29.719 30.300 -0.101 0.000 0.856 140 R HN 0.102 nan 8.270 nan 0.000 0.437 141 F N -0.277 119.558 119.950 -0.192 0.000 2.171 141 F HA -0.098 4.428 4.527 -0.001 0.000 0.300 141 F C 2.338 178.070 175.800 -0.114 0.000 1.090 141 F CA 0.720 58.617 58.000 -0.172 0.000 1.293 141 F CB -1.016 37.848 39.000 -0.227 0.000 1.013 141 F HN -0.121 nan 8.300 nan 0.000 0.486 142 V N 0.260 120.228 119.914 0.089 0.000 2.287 142 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 142 V C 2.348 178.468 176.094 0.044 0.000 1.053 142 V CA 1.867 64.204 62.300 0.061 0.000 1.027 142 V CB -0.653 31.206 31.823 0.059 0.000 0.646 142 V HN 0.267 nan 8.190 nan 0.000 0.447 143 K N -0.348 120.075 120.400 0.038 0.000 2.097 143 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 143 K C 2.108 178.728 176.600 0.034 0.000 1.049 143 K CA 1.288 57.596 56.287 0.034 0.000 0.933 143 K CB -0.276 32.244 32.500 0.033 0.000 0.717 143 K HN 0.364 nan 8.250 nan 0.000 0.442 144 L N 0.769 122.016 121.223 0.040 0.000 2.109 144 L HA -0.137 4.202 4.340 -0.001 0.000 0.207 144 L C 2.526 179.386 176.870 -0.017 0.000 1.086 144 L CA 1.298 56.148 54.840 0.016 0.000 0.760 144 L CB -0.279 41.782 42.059 0.003 0.000 0.910 144 L HN 0.254 nan 8.230 nan 0.000 0.437 145 S N -2.150 113.536 115.700 -0.024 0.000 2.486 145 S HA -0.017 4.453 4.470 -0.001 0.000 0.220 145 S C 0.945 175.545 174.600 -0.001 0.000 1.011 145 S CA -0.259 57.909 58.200 -0.053 0.000 0.921 145 S CB 0.189 63.339 63.200 -0.083 0.000 0.785 145 S HN 0.211 nan 8.310 nan 0.000 0.517 146 K N 1.247 121.657 120.400 0.017 0.000 2.975 146 K HA -0.128 4.192 4.320 -0.001 0.000 0.257 146 K C 0.504 177.121 176.600 0.029 0.000 1.005 146 K CA 0.906 57.207 56.287 0.023 0.000 0.738 146 K CB -2.424 30.096 32.500 0.033 0.000 1.236 146 K HN 0.673 nan 8.250 nan 0.000 0.483 147 G N -1.135 107.691 108.800 0.043 0.000 3.252 147 G HA2 0.669 4.628 3.960 -0.001 0.000 0.181 147 G HA3 0.669 4.628 3.960 -0.001 0.000 0.181 147 G C -0.865 174.063 174.900 0.046 0.000 1.187 147 G CA -0.334 44.823 45.100 0.095 0.000 0.886 147 G HN 0.022 nan 8.290 nan 0.000 0.615 148 V N -0.156 119.860 119.914 0.171 0.000 2.604 148 V HA 0.602 4.721 4.120 -0.001 0.000 0.305 148 V C -0.539 175.700 176.094 0.242 0.000 1.043 148 V CA -0.596 61.813 62.300 0.182 0.000 0.888 148 V CB 1.744 33.696 31.823 0.216 0.000 0.995 148 V HN 0.453 nan 8.190 nan 0.000 0.429 149 V N 4.589 124.670 119.914 0.278 0.000 2.495 149 V HA 0.529 4.648 4.120 -0.001 0.000 0.298 149 V C -0.432 175.893 176.094 0.385 0.000 1.031 149 V CA -0.608 61.874 62.300 0.303 0.000 0.871 149 V CB 2.059 34.017 31.823 0.224 0.000 0.988 149 V HN 0.590 nan 8.190 nan 0.000 0.432 150 V N 3.548 123.652 119.914 0.317 0.000 2.326 150 V HA 0.383 4.502 4.120 -0.001 0.000 0.281 150 V C 0.156 176.384 176.094 0.224 0.000 1.015 150 V CA -0.217 62.257 62.300 0.289 0.000 0.823 150 V CB 1.643 33.631 31.823 0.275 0.000 1.009 150 V HN 0.855 nan 8.190 nan 0.000 0.436 151 S N 4.559 120.435 115.700 0.293 0.000 2.438 151 S HA 0.567 5.037 4.470 -0.001 0.000 0.293 151 S C -0.398 174.287 174.600 0.141 0.000 1.141 151 S CA -0.442 57.925 58.200 0.279 0.000 1.080 151 S CB 1.026 64.517 63.200 0.485 0.000 0.978 151 S HN 0.468 nan 8.310 nan 0.000 0.479 152 V N 6.004 125.926 119.914 0.013 0.000 2.385 152 V HA 0.267 4.387 4.120 -0.001 0.000 0.269 152 V C 0.510 176.711 176.094 0.177 0.000 1.043 152 V CA -0.790 61.543 62.300 0.055 0.000 0.906 152 V CB 0.853 32.673 31.823 -0.005 0.000 0.995 152 V HN 0.863 nan 8.190 nan 0.000 0.467 153 N N 4.625 123.396 118.700 0.118 0.000 3.178 153 N HA 0.164 4.904 4.740 -0.001 0.000 0.300 153 N C -0.260 175.282 175.510 0.053 0.000 1.242 153 N CA -0.406 52.685 53.050 0.069 0.000 1.192 153 N CB -0.282 38.221 38.487 0.025 0.000 1.463 153 N HN 0.662 nan 8.380 nan 0.000 0.539 154 Y N -0.608 119.741 120.300 0.082 0.000 2.457 154 Y HA 0.296 4.845 4.550 -0.001 0.000 0.341 154 Y C 0.568 176.464 175.900 -0.006 0.000 1.240 154 Y CA -1.054 57.065 58.100 0.033 0.000 1.437 154 Y CB 0.524 39.001 38.460 0.029 0.000 1.328 154 Y HN 0.037 nan 8.280 nan 0.000 0.588 155 R N 3.019 123.579 120.500 0.098 0.000 2.537 155 R HA 0.270 4.609 4.340 -0.001 0.000 0.280 155 R C -0.419 175.951 176.300 0.115 0.000 1.058 155 R CA -0.202 55.841 56.100 -0.096 0.000 1.057 155 R CB 0.451 30.450 30.300 -0.501 0.000 0.973 155 R HN 0.745 nan 8.270 nan 0.000 0.438 156 R N 1.198 121.781 120.500 0.139 0.000 2.604 156 R HA 0.426 4.766 4.340 -0.001 0.000 0.287 156 R C -0.310 176.120 176.300 0.217 0.000 0.970 156 R CA -0.651 55.553 56.100 0.173 0.000 0.946 156 R CB 1.841 32.158 30.300 0.028 0.000 1.127 156 R HN 0.620 nan 8.270 nan 0.000 0.473 157 A N 3.131 126.059 122.820 0.180 0.000 2.327 157 A HA 0.248 4.568 4.320 -0.001 0.000 0.255 157 A C -1.591 175.965 177.584 -0.045 0.000 1.099 157 A CA -1.111 50.987 52.037 0.101 0.000 0.801 157 A CB -0.117 18.979 19.000 0.159 0.000 1.062 157 A HN 0.616 nan 8.150 nan 0.000 0.496 158 P HA -0.081 nan 4.420 nan 0.000 0.236 158 P C 0.659 177.921 177.300 -0.063 0.000 1.177 158 P CA 0.962 64.020 63.100 -0.069 0.000 0.773 158 P CB 0.094 31.733 31.700 -0.100 0.000 0.878 159 E N 0.116 120.278 120.200 -0.063 0.000 2.153 159 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 159 E C -0.070 176.303 176.600 -0.379 0.000 0.988 159 E CA 1.001 57.286 56.400 -0.192 0.000 0.811 159 E CB -0.825 28.770 29.700 -0.175 0.000 0.746 159 E HN 0.539 nan 8.360 nan 0.000 0.466 160 H N 0.127 119.202 119.070 0.008 0.000 2.860 160 H HA 0.398 4.954 4.556 -0.001 0.000 0.312 160 H C -0.458 174.872 175.328 0.003 0.000 0.995 160 H CA -0.576 55.476 56.048 0.006 0.000 1.311 160 H CB 1.232 31.016 29.762 0.035 0.000 1.478 160 H HN -0.091 nan 8.280 nan 0.000 0.508 161 R N 0.836 121.342 120.500 0.010 0.000 2.541 161 R HA 0.202 4.541 4.340 -0.001 0.000 0.254 161 R C -0.428 175.695 176.300 -0.295 0.000 1.130 161 R CA -1.043 54.967 56.100 -0.150 0.000 1.152 161 R CB 0.810 30.991 30.300 -0.199 0.000 1.222 161 R HN 0.569 nan 8.270 nan 0.000 0.579 162 Y N 2.786 122.504 120.300 -0.971 0.000 2.987 162 Y HA -0.063 4.487 4.550 -0.001 0.000 0.339 162 Y C -1.688 173.983 175.900 -0.381 0.000 1.272 162 Y CA -0.558 56.988 58.100 -0.924 0.000 1.562 162 Y CB 0.593 38.377 38.460 -1.127 0.000 1.253 162 Y HN 0.387 nan 8.280 nan 0.000 0.604 163 P HA 0.211 nan 4.420 nan 0.000 0.270 163 P C 0.441 177.485 177.300 -0.427 0.000 1.754 163 P CA 0.014 62.477 63.100 -1.060 0.000 1.202 163 P CB -0.265 30.734 31.700 -1.169 0.000 1.592 164 C N 0.318 119.475 119.300 -0.237 0.000 2.401 164 C HA -0.111 4.349 4.460 -0.001 0.000 0.276 164 C C 2.935 177.902 174.990 -0.039 0.000 1.233 164 C CA 1.688 60.656 59.018 -0.083 0.000 1.753 164 C CB -1.607 26.130 27.740 -0.005 0.000 2.029 164 C HN 0.371 nan 8.230 nan 0.000 0.478 165 A N -0.563 122.223 122.820 -0.057 0.000 1.877 165 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 165 A C 1.903 179.460 177.584 -0.045 0.000 1.186 165 A CA 1.560 53.553 52.037 -0.074 0.000 0.620 165 A CB -0.995 17.875 19.000 -0.218 0.000 0.822 165 A HN 0.740 nan 8.150 nan 0.000 0.443 166 Y N 0.105 120.377 120.300 -0.046 0.000 2.224 166 Y HA -0.232 4.318 4.550 -0.001 0.000 0.289 166 Y C 2.304 178.213 175.900 0.016 0.000 1.146 166 Y CA 0.494 58.561 58.100 -0.055 0.000 1.182 166 Y CB -0.265 38.173 38.460 -0.036 0.000 0.983 166 Y HN 0.282 nan 8.280 nan 0.000 0.524 167 D N 0.193 120.687 120.400 0.157 0.000 2.117 167 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 167 D C 1.569 177.998 176.300 0.214 0.000 0.987 167 D CA 1.299 55.398 54.000 0.165 0.000 0.829 167 D CB -0.432 40.412 40.800 0.073 0.000 0.961 167 D HN 0.347 nan 8.370 nan 0.000 0.460 168 D N 0.080 120.575 120.400 0.158 0.000 2.144 168 D HA -0.078 4.562 4.640 -0.001 0.000 0.199 168 D C 2.162 178.620 176.300 0.265 0.000 0.984 168 D CA 1.190 55.297 54.000 0.178 0.000 0.834 168 D CB -0.526 40.375 40.800 0.169 0.000 0.955 168 D HN 0.268 nan 8.370 nan 0.000 0.465 169 G N 0.175 109.132 108.800 0.262 0.000 2.422 169 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.218 169 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.218 169 G C 1.496 176.629 174.900 0.389 0.000 1.146 169 G CA 0.347 45.664 45.100 0.362 0.000 0.769 169 G HN 0.322 nan 8.290 nan 0.000 0.547 170 W N 1.523 122.906 121.300 0.138 0.000 2.381 170 W HA -0.129 4.531 4.660 -0.001 0.000 0.301 170 W C 2.277 178.880 176.519 0.140 0.000 1.205 170 W CA 1.666 59.083 57.345 0.120 0.000 1.285 170 W CB -0.332 29.177 29.460 0.080 0.000 1.133 170 W HN 0.222 nan 8.180 nan 0.000 0.521 171 T N 1.293 115.948 114.554 0.169 0.000 2.720 171 T HA -0.211 4.139 4.350 -0.001 0.000 0.268 171 T C 1.988 176.731 174.700 0.071 0.000 1.037 171 T CA 2.160 64.301 62.100 0.068 0.000 1.144 171 T CB -0.705 68.227 68.868 0.106 0.000 0.864 171 T HN 0.242 nan 8.240 nan 0.000 0.444 172 A N 1.253 124.157 122.820 0.140 0.000 1.873 172 A HA 0.019 4.338 4.320 -0.001 0.000 0.215 172 A C 2.237 179.932 177.584 0.185 0.000 1.186 172 A CA 1.220 53.370 52.037 0.189 0.000 0.616 172 A CB -0.843 18.281 19.000 0.206 0.000 0.823 172 A HN 0.386 nan 8.150 nan 0.000 0.442 173 L N 0.118 121.388 121.223 0.079 0.000 1.989 173 L HA -0.191 4.149 4.340 -0.001 0.000 0.211 173 L C 2.229 178.995 176.870 -0.173 0.000 1.071 173 L CA 2.417 57.231 54.840 -0.043 0.000 0.749 173 L CB -0.701 41.291 42.059 -0.113 0.000 0.890 173 L HN 0.374 nan 8.230 nan 0.000 0.431 174 K N -1.704 118.481 120.400 -0.358 0.000 2.063 174 K HA -0.265 4.055 4.320 -0.001 0.000 0.208 174 K C 1.955 178.483 176.600 -0.120 0.000 1.048 174 K CA 1.997 58.082 56.287 -0.336 0.000 0.928 174 K CB -0.582 31.664 32.500 -0.424 0.000 0.713 174 K HN 0.530 nan 8.250 nan 0.000 0.442 175 W N 1.199 122.403 121.300 -0.160 0.000 2.358 175 W HA -0.212 4.447 4.660 -0.001 0.000 0.303 175 W C 1.685 178.144 176.519 -0.101 0.000 1.208 175 W CA 1.087 58.381 57.345 -0.086 0.000 1.274 175 W CB -0.266 29.185 29.460 -0.015 0.000 1.138 175 W HN -0.257 nan 8.180 nan 0.000 0.515 176 V N 1.071 120.970 119.914 -0.026 0.000 2.307 176 V HA -0.357 3.762 4.120 -0.001 0.000 0.245 176 V C 2.389 178.273 176.094 -0.350 0.000 1.045 176 V CA 2.051 64.213 62.300 -0.229 0.000 1.024 176 V CB -0.906 30.947 31.823 0.050 0.000 0.651 176 V HN 0.142 nan 8.190 nan 0.000 0.449 177 M N 0.856 120.308 119.600 -0.248 0.000 2.260 177 M HA -0.141 4.338 4.480 -0.001 0.000 0.261 177 M C 2.350 178.470 176.300 -0.300 0.000 1.066 177 M CA 2.269 57.421 55.300 -0.247 0.000 1.082 177 M CB -1.551 30.925 32.600 -0.206 0.000 1.388 177 M HN 0.657 nan 8.290 nan 0.000 0.419 178 S N -1.137 114.338 115.700 -0.375 0.000 2.501 178 S HA 0.039 4.508 4.470 -0.001 0.000 0.220 178 S C 0.783 175.086 174.600 -0.494 0.000 0.997 178 S CA -0.099 57.879 58.200 -0.369 0.000 0.919 178 S CB 0.061 63.073 63.200 -0.315 0.000 0.778 178 S HN 0.378 nan 8.310 nan 0.000 0.523 179 Q N 2.152 121.509 119.800 -0.737 0.000 2.296 179 Q HA 0.348 4.687 4.340 -0.001 0.000 0.257 179 Q C -1.968 173.549 176.000 -0.805 0.000 0.942 179 Q CA -2.540 52.648 55.803 -1.026 0.000 0.939 179 Q CB 1.224 28.888 28.738 -1.790 0.000 1.198 179 Q HN 0.219 nan 8.270 nan 0.000 0.429 180 P HA -0.131 nan 4.420 nan 0.000 0.220 180 P C 0.849 178.036 177.300 -0.189 0.000 1.148 180 P CA 1.130 64.059 63.100 -0.285 0.000 0.803 180 P CB -0.077 31.553 31.700 -0.117 0.000 0.782 181 F N -2.793 117.110 119.950 -0.078 0.000 2.748 181 F HA 0.196 4.722 4.527 -0.001 0.000 0.299 181 F C 1.723 177.580 175.800 0.095 0.000 1.154 181 F CA 0.251 58.245 58.000 -0.011 0.000 1.446 181 F CB -1.304 37.659 39.000 -0.062 0.000 1.112 181 F HN -0.280 nan 8.300 nan 0.000 0.584 182 M N 1.897 121.408 119.600 -0.148 0.000 2.563 182 M HA 0.203 4.682 4.480 -0.001 0.000 0.231 182 M C 0.102 176.382 176.300 -0.034 0.000 1.136 182 M CA 0.493 55.804 55.300 0.019 0.000 1.026 182 M CB -0.961 31.506 32.600 -0.221 0.000 1.597 182 M HN 0.381 nan 8.290 nan 0.000 0.495 183 R N -1.114 119.353 120.500 -0.055 0.000 2.710 183 R HA 0.541 4.880 4.340 -0.001 0.000 0.270 183 R C -0.518 175.699 176.300 -0.138 0.000 1.021 183 R CA -0.634 55.227 56.100 -0.399 0.000 0.889 183 R CB 0.795 30.911 30.300 -0.307 0.000 1.243 183 R HN 0.027 nan 8.270 nan 0.000 0.464 184 S N 0.082 115.637 115.700 -0.242 0.000 2.589 184 S HA 0.171 4.640 4.470 -0.001 0.000 0.265 184 S C 1.390 176.006 174.600 0.026 0.000 1.342 184 S CA -0.172 58.074 58.200 0.077 0.000 1.005 184 S CB 1.000 64.247 63.200 0.078 0.000 0.909 184 S HN 0.863 nan 8.310 nan 0.000 0.555 185 G N 0.525 109.363 108.800 0.064 0.000 2.475 185 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.220 185 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.220 185 G C 1.109 176.014 174.900 0.008 0.000 1.125 185 G CA 0.534 45.654 45.100 0.033 0.000 0.755 185 G HN 1.059 nan 8.290 nan 0.000 0.565 186 G N -0.999 107.806 108.800 0.008 0.000 3.042 186 G HA2 0.238 4.197 3.960 -0.001 0.000 0.212 186 G HA3 0.238 4.197 3.960 -0.001 0.000 0.212 186 G C -0.194 174.693 174.900 -0.022 0.000 1.166 186 G CA -0.109 44.991 45.100 -0.000 0.000 0.767 186 G HN 0.229 nan 8.290 nan 0.000 0.546 187 D N -0.440 119.929 120.400 -0.052 0.000 2.192 187 D HA 0.568 5.207 4.640 -0.001 0.000 0.246 187 D C 0.964 177.210 176.300 -0.090 0.000 1.042 187 D CA -0.302 53.646 54.000 -0.086 0.000 0.847 187 D CB 1.964 42.670 40.800 -0.157 0.000 1.186 187 D HN -0.019 nan 8.370 nan 0.000 0.461 188 A N 2.795 125.564 122.820 -0.085 0.000 2.081 188 A HA 0.020 4.339 4.320 -0.001 0.000 0.214 188 A C 0.727 178.244 177.584 -0.112 0.000 1.158 188 A CA 0.787 52.773 52.037 -0.085 0.000 0.724 188 A CB 0.256 19.217 19.000 -0.065 0.000 0.826 188 A HN 0.435 nan 8.150 nan 0.000 0.463 189 Q N -1.103 118.617 119.800 -0.133 0.000 2.397 189 Q HA 0.589 4.928 4.340 -0.001 0.000 0.275 189 Q C -0.723 175.155 176.000 -0.203 0.000 1.090 189 Q CA -0.440 55.269 55.803 -0.157 0.000 0.809 189 Q CB 2.023 30.680 28.738 -0.135 0.000 1.362 189 Q HN 0.298 nan 8.270 nan 0.000 0.431 190 A N 1.830 124.518 122.820 -0.219 0.000 2.483 190 A HA 0.223 4.542 4.320 -0.001 0.000 0.238 190 A C -0.188 177.257 177.584 -0.233 0.000 1.070 190 A CA 0.160 52.047 52.037 -0.250 0.000 0.770 190 A CB 0.190 19.063 19.000 -0.212 0.000 1.008 190 A HN 0.575 nan 8.150 nan 0.000 0.497 191 R N 1.519 121.866 120.500 -0.255 0.000 2.278 191 R HA 0.427 4.767 4.340 -0.001 0.000 0.322 191 R C -1.306 174.918 176.300 -0.126 0.000 1.058 191 R CA -0.355 55.613 56.100 -0.220 0.000 0.991 191 R CB 1.172 31.332 30.300 -0.233 0.000 1.140 191 R HN 0.441 nan 8.270 nan 0.000 0.518 192 V N 4.562 124.360 119.914 -0.193 0.000 2.427 192 V HA 0.450 4.570 4.120 -0.001 0.000 0.286 192 V C -0.315 175.648 176.094 -0.218 0.000 1.034 192 V CA -0.493 61.758 62.300 -0.082 0.000 0.893 192 V CB 1.083 32.864 31.823 -0.070 0.000 0.982 192 V HN 0.489 nan 8.190 nan 0.000 0.452 193 F N 4.063 124.024 119.950 0.018 0.000 2.522 193 F HA 0.652 5.179 4.527 -0.001 0.000 0.324 193 F C -0.022 175.833 175.800 0.092 0.000 1.077 193 F CA -0.726 57.306 58.000 0.054 0.000 0.944 193 F CB 1.704 40.745 39.000 0.068 0.000 1.175 193 F HN 0.168 nan 8.300 nan 0.000 0.468 194 L N 2.025 123.411 121.223 0.270 0.000 2.317 194 L HA 0.665 5.004 4.340 -0.001 0.000 0.281 194 L C -0.258 176.782 176.870 0.284 0.000 1.024 194 L CA -0.491 54.514 54.840 0.274 0.000 0.810 194 L CB 1.937 44.139 42.059 0.238 0.000 1.240 194 L HN 0.611 nan 8.230 nan 0.000 0.427 195 S N 1.008 116.896 115.700 0.314 0.000 2.556 195 S HA 0.934 5.404 4.470 -0.001 0.000 0.271 195 S C -0.830 173.928 174.600 0.265 0.000 1.135 195 S CA -0.178 58.206 58.200 0.306 0.000 0.858 195 S CB 2.093 65.532 63.200 0.399 0.000 1.114 195 S HN 0.905 nan 8.310 nan 0.000 0.468 196 G N 2.115 111.013 108.800 0.163 0.000 2.489 196 G HA2 0.476 4.436 3.960 -0.001 0.000 0.291 196 G HA3 0.476 4.436 3.960 -0.001 0.000 0.291 196 G C -2.267 172.607 174.900 -0.043 0.000 1.487 196 G CA -0.595 44.440 45.100 -0.109 0.000 0.795 196 G HN 0.758 nan 8.290 nan 0.000 0.513 197 D N -0.555 119.789 120.400 -0.093 0.000 2.299 197 D HA 0.727 5.366 4.640 -0.001 0.000 0.243 197 D C 0.844 177.057 176.300 -0.146 0.000 0.982 197 D CA 0.392 54.342 54.000 -0.084 0.000 0.924 197 D CB 1.685 42.488 40.800 0.005 0.000 1.238 197 D HN 1.234 nan 8.370 nan 0.000 0.484 198 S N 1.536 117.160 115.700 -0.126 0.000 3.938 198 S HA -0.356 4.113 4.470 -0.001 0.000 0.624 198 S C 1.642 175.983 174.600 -0.430 0.000 2.186 198 S CA 2.926 61.000 58.200 -0.211 0.000 4.144 198 S CB -1.904 61.216 63.200 -0.133 0.000 0.230 198 S HN 1.267 nan 8.310 nan 0.000 0.755 199 S N 1.494 116.805 115.700 -0.648 0.000 2.400 199 S HA 0.018 4.488 4.470 -0.001 0.000 0.232 199 S C 2.234 176.315 174.600 -0.865 0.000 1.025 199 S CA 2.001 59.502 58.200 -1.166 0.000 0.993 199 S CB -1.744 60.260 63.200 -1.993 0.000 0.808 199 S HN 1.706 nan 8.310 nan 0.000 0.478 200 G N 1.546 109.980 108.800 -0.610 0.000 2.442 200 G HA2 0.015 3.975 3.960 -0.001 0.000 0.219 200 G HA3 0.015 3.975 3.960 -0.001 0.000 0.219 200 G C 1.409 176.112 174.900 -0.327 0.000 1.141 200 G CA 0.714 45.527 45.100 -0.477 0.000 0.763 200 G HN 0.678 nan 8.290 nan 0.000 0.554 201 G N 0.583 109.209 108.800 -0.291 0.000 2.408 201 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.217 201 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.217 201 G C 1.694 176.468 174.900 -0.210 0.000 1.150 201 G CA 1.059 46.043 45.100 -0.194 0.000 0.776 201 G HN 0.479 nan 8.290 nan 0.000 0.542 202 N N 1.025 119.521 118.700 -0.340 0.000 2.084 202 N HA -0.091 4.649 4.740 -0.001 0.000 0.190 202 N C 2.302 177.892 175.510 0.133 0.000 1.030 202 N CA 1.155 54.120 53.050 -0.142 0.000 0.849 202 N CB -0.223 38.239 38.487 -0.041 0.000 1.012 202 N HN 0.376 nan 8.380 nan 0.000 0.423 203 I N 1.464 121.997 120.570 -0.061 0.000 2.127 203 I HA -0.265 3.904 4.170 -0.001 0.000 0.241 203 I C 2.638 178.549 176.117 -0.343 0.000 1.075 203 I CA 1.265 62.444 61.300 -0.203 0.000 1.334 203 I CB -0.548 37.015 38.000 -0.729 0.000 1.040 203 I HN 0.132 nan 8.210 nan 0.000 0.405 204 A N 0.464 123.099 122.820 -0.307 0.000 1.903 204 A HA -0.380 3.940 4.320 -0.001 0.000 0.219 204 A C 2.196 179.807 177.584 0.045 0.000 1.191 204 A CA 2.675 54.690 52.037 -0.036 0.000 0.638 204 A CB -1.326 17.754 19.000 0.134 0.000 0.823 204 A HN 0.655 nan 8.150 nan 0.000 0.451 205 H N -1.196 117.882 119.070 0.014 0.000 2.290 205 H HA -0.194 4.362 4.556 -0.001 0.000 0.298 205 H C 2.067 177.370 175.328 -0.041 0.000 1.087 205 H CA 2.302 58.406 56.048 0.095 0.000 1.291 205 H CB -0.323 29.508 29.762 0.115 0.000 1.369 205 H HN 0.638 nan 8.280 nan 0.000 0.492 206 H N -0.684 118.285 119.070 -0.169 0.000 2.389 206 H HA -0.078 4.478 4.556 -0.001 0.000 0.299 206 H C 2.599 177.765 175.328 -0.269 0.000 1.081 206 H CA 1.418 57.232 56.048 -0.390 0.000 1.345 206 H CB -0.141 29.087 29.762 -0.889 0.000 1.393 206 H HN 0.297 nan 8.280 nan 0.000 0.520 207 V N 1.256 121.126 119.914 -0.073 0.000 2.343 207 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 207 V C 2.826 178.987 176.094 0.111 0.000 1.051 207 V CA 1.556 63.901 62.300 0.074 0.000 1.036 207 V CB -0.967 30.917 31.823 0.101 0.000 0.654 207 V HN 0.452 nan 8.190 nan 0.000 0.451 208 A N -0.364 122.473 122.820 0.029 0.000 1.969 208 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 208 A C 2.377 180.018 177.584 0.094 0.000 1.169 208 A CA 1.858 53.891 52.037 -0.006 0.000 0.635 208 A CB -0.549 18.338 19.000 -0.189 0.000 0.810 208 A HN 0.346 nan 8.150 nan 0.000 0.445 209 V N -0.113 119.847 119.914 0.077 0.000 2.307 209 V HA -0.238 3.882 4.120 -0.001 0.000 0.245 209 V C 2.627 178.710 176.094 -0.019 0.000 1.045 209 V CA 2.268 64.587 62.300 0.031 0.000 1.024 209 V CB -0.770 30.938 31.823 -0.192 0.000 0.651 209 V HN 0.673 nan 8.190 nan 0.000 0.449 210 R N 0.204 120.651 120.500 -0.089 0.000 2.073 210 R HA -0.151 4.189 4.340 -0.001 0.000 0.234 210 R C 2.339 178.544 176.300 -0.158 0.000 1.134 210 R CA 1.657 57.598 56.100 -0.265 0.000 0.952 210 R CB -0.521 29.463 30.300 -0.527 0.000 0.850 210 R HN 0.471 nan 8.270 nan 0.000 0.433 211 A N 0.818 123.748 122.820 0.183 0.000 1.883 211 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 211 A C 2.393 180.078 177.584 0.168 0.000 1.186 211 A CA 1.956 54.218 52.037 0.375 0.000 0.624 211 A CB -1.016 18.171 19.000 0.310 0.000 0.822 211 A HN 0.565 nan 8.150 nan 0.000 0.444 212 A N -0.277 122.605 122.820 0.104 0.000 1.883 212 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 212 A C 1.818 179.442 177.584 0.066 0.000 1.186 212 A CA 2.047 54.138 52.037 0.090 0.000 0.624 212 A CB -0.733 18.361 19.000 0.157 0.000 0.822 212 A HN 0.453 nan 8.150 nan 0.000 0.444 213 D N -0.188 120.230 120.400 0.031 0.000 2.182 213 D HA -0.104 4.536 4.640 -0.001 0.000 0.201 213 D C 1.280 177.586 176.300 0.009 0.000 0.986 213 D CA 1.235 55.233 54.000 -0.004 0.000 0.847 213 D CB -0.139 40.620 40.800 -0.068 0.000 0.942 213 D HN 0.676 nan 8.370 nan 0.000 0.467 214 E N -0.939 119.287 120.200 0.043 0.000 2.499 214 E HA 0.292 4.641 4.350 -0.001 0.000 0.199 214 E C 0.912 177.580 176.600 0.114 0.000 1.016 214 E CA 0.065 56.520 56.400 0.092 0.000 0.933 214 E CB 0.803 30.604 29.700 0.169 0.000 1.050 214 E HN 0.165 nan 8.360 nan 0.000 0.462 215 G N 1.552 110.402 108.800 0.083 0.000 2.187 215 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.261 215 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.261 215 G C 0.428 175.362 174.900 0.057 0.000 1.000 215 G CA 0.332 45.468 45.100 0.060 0.000 0.718 215 G HN 0.215 nan 8.290 nan 0.000 0.519 216 V N 0.780 120.752 119.914 0.096 0.000 2.455 216 V HA 0.440 4.560 4.120 -0.001 0.000 0.273 216 V C 0.919 177.019 176.094 0.010 0.000 1.045 216 V CA -0.015 62.320 62.300 0.059 0.000 0.976 216 V CB 1.406 33.292 31.823 0.104 0.000 0.993 216 V HN 0.376 nan 8.190 nan 0.000 0.475 217 K N 4.899 125.273 120.400 -0.043 0.000 2.297 217 K HA 0.426 4.745 4.320 -0.001 0.000 0.286 217 K C -0.740 175.781 176.600 -0.132 0.000 1.053 217 K CA -0.288 55.947 56.287 -0.086 0.000 0.940 217 K CB 0.981 33.422 32.500 -0.098 0.000 1.019 217 K HN 0.541 nan 8.250 nan 0.000 0.475 218 V N 5.599 125.412 119.914 -0.168 0.000 2.407 218 V HA 0.197 4.317 4.120 -0.001 0.000 0.291 218 V C 1.173 177.060 176.094 -0.345 0.000 1.018 218 V CA -0.877 61.284 62.300 -0.232 0.000 0.842 218 V CB 1.204 32.919 31.823 -0.181 0.000 0.996 218 V HN 1.124 nan 8.190 nan 0.000 0.426 219 C N 3.424 122.387 119.300 -0.562 0.000 2.419 219 C HA 0.370 4.830 4.460 -0.001 0.000 0.283 219 C C 1.325 175.882 174.990 -0.722 0.000 1.373 219 C CA 0.720 59.277 59.018 -0.769 0.000 1.781 219 C CB -1.331 25.631 27.740 -1.296 0.000 1.886 219 C HN 1.076 nan 8.230 nan 0.000 0.520 220 G N -0.545 107.921 108.800 -0.557 0.000 2.355 220 G HA2 0.364 4.323 3.960 -0.001 0.000 0.296 220 G HA3 0.364 4.323 3.960 -0.001 0.000 0.296 220 G C -2.105 172.963 174.900 0.279 0.000 1.507 220 G CA -0.585 44.551 45.100 0.061 0.000 0.823 220 G HN 0.056 nan 8.290 nan 0.000 0.569 221 N N -0.590 118.307 118.700 0.329 0.000 2.321 221 N HA 0.703 5.443 4.740 -0.001 0.000 0.299 221 N C -0.819 174.774 175.510 0.139 0.000 1.048 221 N CA -0.480 52.696 53.050 0.209 0.000 0.836 221 N CB 2.028 40.581 38.487 0.111 0.000 1.269 221 N HN 0.459 nan 8.380 nan 0.000 0.486 222 I N 2.420 123.057 120.570 0.110 0.000 2.420 222 I HA 0.319 4.488 4.170 -0.001 0.000 0.282 222 I C -0.692 175.435 176.117 0.016 0.000 1.019 222 I CA -0.372 60.902 61.300 -0.043 0.000 1.130 222 I CB 1.118 39.066 38.000 -0.087 0.000 1.262 222 I HN 0.165 nan 8.210 nan 0.000 0.454 223 L N 7.219 128.440 121.223 -0.004 0.000 2.305 223 L HA 0.571 4.911 4.340 -0.001 0.000 0.284 223 L C -0.854 176.001 176.870 -0.026 0.000 1.013 223 L CA -0.736 54.113 54.840 0.016 0.000 0.819 223 L CB 1.724 43.828 42.059 0.074 0.000 1.227 223 L HN 0.458 nan 8.230 nan 0.000 0.417 224 L N 4.557 125.733 121.223 -0.079 0.000 2.316 224 L HA 0.399 4.738 4.340 -0.001 0.000 0.280 224 L C 0.155 176.980 176.870 -0.074 0.000 1.006 224 L CA -0.412 54.333 54.840 -0.158 0.000 0.836 224 L CB 0.994 42.738 42.059 -0.526 0.000 1.221 224 L HN 0.536 nan 8.230 nan 0.000 0.418 225 N N 1.866 120.597 118.700 0.052 0.000 2.707 225 N HA -0.207 4.532 4.740 -0.001 0.000 0.253 225 N C 0.196 175.688 175.510 -0.029 0.000 0.998 225 N CA 0.972 54.073 53.050 0.084 0.000 0.751 225 N CB -0.570 38.030 38.487 0.190 0.000 0.920 225 N HN 0.788 nan 8.380 nan 0.000 0.539 226 A N 0.216 122.975 122.820 -0.101 0.000 2.561 226 A HA 0.129 4.449 4.320 -0.001 0.000 0.234 226 A C 0.994 178.302 177.584 -0.460 0.000 1.055 226 A CA 0.179 52.019 52.037 -0.328 0.000 0.756 226 A CB 0.243 19.019 19.000 -0.373 0.000 0.986 226 A HN 0.468 nan 8.150 nan 0.000 0.505 227 M N 3.357 122.605 119.600 -0.586 0.000 2.077 227 M HA 0.585 5.065 4.480 -0.001 0.000 0.348 227 M C -1.755 174.350 176.300 -0.326 0.000 1.252 227 M CA 0.174 55.277 55.300 -0.328 0.000 1.096 227 M CB -0.362 32.041 32.600 -0.327 0.000 1.568 227 M HN 0.601 nan 8.290 nan 0.000 0.456 228 F N 2.324 122.516 119.950 0.403 0.000 2.603 228 F HA 0.877 5.403 4.527 -0.001 0.000 0.317 228 F C 0.516 176.539 175.800 0.371 0.000 1.066 228 F CA -0.714 57.510 58.000 0.373 0.000 0.941 228 F CB 2.290 41.349 39.000 0.098 0.000 1.291 228 F HN 0.616 nan 8.300 nan 0.000 0.472 229 G N -0.488 108.407 108.800 0.159 0.000 2.911 229 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 -1.234 173.566 174.900 -0.167 0.000 1.283 229 G CA -0.543 44.506 45.100 -0.085 0.000 0.805 229 G HN 1.058 nan 8.290 nan 0.000 0.548 230 G N -2.410 106.283 108.800 -0.179 0.000 2.368 230 G HA2 0.549 4.509 3.960 -0.001 0.000 0.293 230 G HA3 0.549 4.509 3.960 -0.001 0.000 0.293 230 G C 0.655 175.510 174.900 -0.074 0.000 1.467 230 G CA 1.134 46.166 45.100 -0.113 0.000 0.804 230 G HN 1.342 nan 8.290 nan 0.000 0.535 231 T N -2.896 111.626 114.554 -0.053 0.000 2.737 231 T HA 0.324 4.673 4.350 -0.001 0.000 0.265 231 T C 1.226 175.929 174.700 0.005 0.000 1.038 231 T CA 2.252 64.338 62.100 -0.024 0.000 1.144 231 T CB -0.631 68.223 68.868 -0.023 0.000 0.866 231 T HN 1.416 nan 8.240 nan 0.000 0.434 232 E N 2.333 122.539 120.200 0.009 0.000 2.366 232 E HA 0.451 4.801 4.350 -0.001 0.000 0.266 232 E C 0.007 176.632 176.600 0.042 0.000 1.051 232 E CA -0.882 55.532 56.400 0.024 0.000 0.884 232 E CB 0.166 29.878 29.700 0.020 0.000 1.006 232 E HN 0.342 nan 8.360 nan 0.000 0.417 233 R N 1.287 121.818 120.500 0.051 0.000 2.438 233 R HA 0.323 4.662 4.340 -0.001 0.000 0.287 233 R C 0.704 177.041 176.300 0.063 0.000 1.077 233 R CA 0.000 56.141 56.100 0.067 0.000 1.034 233 R CB 0.565 30.907 30.300 0.070 0.000 0.993 233 R HN 0.859 nan 8.270 nan 0.000 0.459 234 T N -2.279 112.320 114.554 0.075 0.000 2.824 234 T HA 0.101 4.451 4.350 -0.001 0.000 0.277 234 T C 1.159 175.901 174.700 0.070 0.000 0.975 234 T CA -0.719 61.423 62.100 0.070 0.000 0.966 234 T CB 1.349 70.266 68.868 0.082 0.000 1.054 234 T HN 0.521 nan 8.240 nan 0.000 0.533 235 E N 0.327 120.564 120.200 0.062 0.000 2.077 235 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 235 E C 2.279 178.921 176.600 0.070 0.000 0.989 235 E CA 1.751 58.187 56.400 0.060 0.000 0.800 235 E CB -0.422 29.308 29.700 0.050 0.000 0.746 235 E HN 0.811 nan 8.360 nan 0.000 0.452 236 S N 0.332 116.079 115.700 0.079 0.000 2.368 236 S HA -0.149 4.321 4.470 -0.001 0.000 0.225 236 S C 1.885 176.546 174.600 0.103 0.000 1.030 236 S CA 1.154 59.408 58.200 0.089 0.000 0.999 236 S CB -0.365 62.891 63.200 0.092 0.000 0.844 236 S HN 0.261 nan 8.310 nan 0.000 0.459 237 E N 0.939 121.204 120.200 0.109 0.000 2.038 237 E HA -0.136 4.214 4.350 -0.001 0.000 0.195 237 E C 2.632 179.295 176.600 0.105 0.000 1.000 237 E CA 1.463 57.936 56.400 0.121 0.000 0.803 237 E CB -0.125 29.652 29.700 0.127 0.000 0.750 237 E HN 0.404 nan 8.360 nan 0.000 0.448 238 R N 0.194 120.747 120.500 0.088 0.000 2.073 238 R HA -0.083 4.256 4.340 -0.001 0.000 0.234 238 R C 2.342 178.686 176.300 0.073 0.000 1.134 238 R CA 1.720 57.866 56.100 0.075 0.000 0.952 238 R CB -0.762 29.576 30.300 0.063 0.000 0.850 238 R HN 0.289 nan 8.270 nan 0.000 0.433 239 R N 0.101 120.646 120.500 0.075 0.000 2.075 239 R HA 0.054 4.393 4.340 -0.001 0.000 0.232 239 R C 1.934 178.287 176.300 0.088 0.000 1.126 239 R CA 1.653 57.798 56.100 0.075 0.000 0.963 239 R CB -0.159 30.186 30.300 0.075 0.000 0.858 239 R HN 0.316 nan 8.270 nan 0.000 0.435 240 L N 0.507 121.796 121.223 0.109 0.000 2.640 240 L HA 0.129 4.469 4.340 -0.001 0.000 0.230 240 L C 0.085 177.025 176.870 0.117 0.000 1.123 240 L CA -0.484 54.442 54.840 0.144 0.000 0.900 240 L CB 0.143 42.313 42.059 0.185 0.000 1.146 240 L HN 0.128 nan 8.230 nan 0.000 0.484 241 D N 1.124 121.582 120.400 0.097 0.000 2.520 241 D HA 0.096 4.735 4.640 -0.001 0.000 0.243 241 D C 1.382 177.713 176.300 0.051 0.000 1.160 241 D CA 1.433 55.486 54.000 0.088 0.000 0.877 241 D CB 0.732 41.583 40.800 0.086 0.000 1.150 241 D HN 0.314 nan 8.370 nan 0.000 0.494 242 G N 2.728 111.558 108.800 0.049 0.000 2.184 242 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.264 242 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.264 242 G C 1.361 176.209 174.900 -0.086 0.000 0.975 242 G CA 0.709 45.812 45.100 0.006 0.000 0.642 242 G HN 0.538 nan 8.290 nan 0.000 0.536 243 K N -1.413 118.902 120.400 -0.142 0.000 2.211 243 K HA 0.312 4.632 4.320 -0.001 0.000 0.201 243 K C 0.593 176.681 176.600 -0.853 0.000 1.052 243 K CA 1.164 57.191 56.287 -0.434 0.000 0.973 243 K CB 0.089 32.348 32.500 -0.402 0.000 0.766 243 K HN 0.632 nan 8.250 nan 0.000 0.466 244 Y N -0.209 119.973 120.300 -0.197 0.000 2.490 244 Y HA 0.376 4.925 4.550 -0.001 0.000 0.346 244 Y C -0.024 175.648 175.900 -0.380 0.000 1.023 244 Y CA -1.384 56.430 58.100 -0.476 0.000 1.142 244 Y CB -0.163 38.164 38.460 -0.222 0.000 1.126 244 Y HN 0.071 nan 8.280 nan 0.000 0.647 245 F N -2.175 117.820 119.950 0.076 0.000 2.552 245 F HA -0.332 4.194 4.527 -0.001 0.000 0.588 245 F C -0.003 175.825 175.800 0.046 0.000 0.507 245 F CA 0.343 58.351 58.000 0.013 0.000 1.012 245 F CB -1.139 37.850 39.000 -0.018 0.000 1.788 245 F HN 0.013 nan 8.300 nan 0.000 0.260 246 V N 0.783 120.831 119.914 0.223 0.000 2.513 246 V HA 0.675 4.794 4.120 -0.001 0.000 0.299 246 V C 0.248 176.439 176.094 0.162 0.000 1.035 246 V CA -0.036 62.385 62.300 0.201 0.000 0.889 246 V CB 1.852 33.799 31.823 0.207 0.000 0.988 246 V HN 0.243 nan 8.190 nan 0.000 0.440 247 T N 1.080 115.735 114.554 0.168 0.000 2.887 247 T HA 0.614 4.964 4.350 -0.001 0.000 0.288 247 T C 0.831 175.637 174.700 0.177 0.000 1.021 247 T CA -0.709 61.480 62.100 0.147 0.000 1.000 247 T CB 1.603 70.546 68.868 0.125 0.000 1.034 247 T HN 0.286 nan 8.240 nan 0.000 0.467 248 L N 0.838 122.158 121.223 0.162 0.000 2.127 248 L HA -0.135 4.205 4.340 -0.001 0.000 0.211 248 L C 3.126 180.116 176.870 0.199 0.000 1.089 248 L CA 1.443 56.394 54.840 0.185 0.000 0.757 248 L CB -0.462 41.689 42.059 0.154 0.000 0.899 248 L HN 0.859 nan 8.230 nan 0.000 0.434 249 Q N 0.587 120.488 119.800 0.169 0.000 2.061 249 Q HA -0.285 4.055 4.340 -0.001 0.000 0.204 249 Q C 1.758 177.887 176.000 0.213 0.000 0.984 249 Q CA 2.390 58.295 55.803 0.170 0.000 0.846 249 Q CB -0.006 28.808 28.738 0.127 0.000 0.902 249 Q HN 0.722 nan 8.270 nan 0.000 0.421 250 D N -0.825 119.702 120.400 0.211 0.000 2.149 250 D HA -0.185 4.455 4.640 -0.001 0.000 0.201 250 D C 1.699 178.242 176.300 0.404 0.000 0.972 250 D CA 0.731 54.880 54.000 0.249 0.000 0.835 250 D CB -0.161 40.807 40.800 0.280 0.000 0.966 250 D HN 0.066 nan 8.370 nan 0.000 0.476 251 R N 0.672 121.398 120.500 0.377 0.000 2.083 251 R HA -0.107 4.232 4.340 -0.001 0.000 0.237 251 R C 1.603 178.169 176.300 0.443 0.000 1.137 251 R CA 1.486 57.825 56.100 0.398 0.000 0.951 251 R CB -0.920 29.598 30.300 0.364 0.000 0.851 251 R HN 0.392 nan 8.270 nan 0.000 0.434 252 D N -0.663 119.974 120.400 0.395 0.000 2.117 252 D HA -0.181 4.458 4.640 -0.001 0.000 0.197 252 D C 1.696 178.187 176.300 0.318 0.000 0.987 252 D CA 0.747 54.969 54.000 0.369 0.000 0.829 252 D CB -0.422 40.531 40.800 0.255 0.000 0.961 252 D HN 0.280 nan 8.370 nan 0.000 0.460 253 W N 0.538 121.878 121.300 0.066 0.000 2.335 253 W HA -0.272 4.387 4.660 -0.001 0.000 0.311 253 W C 2.046 178.490 176.519 -0.126 0.000 1.213 253 W CA 1.527 58.824 57.345 -0.080 0.000 1.274 253 W CB -0.506 28.817 29.460 -0.228 0.000 1.148 253 W HN 0.017 nan 8.180 nan 0.000 0.498 254 Y N -1.572 118.998 120.300 0.449 0.000 2.200 254 Y HA -0.227 4.322 4.550 -0.001 0.000 0.290 254 Y C 2.222 178.143 175.900 0.034 0.000 1.137 254 Y CA 1.770 60.005 58.100 0.224 0.000 1.163 254 Y CB -1.176 37.343 38.460 0.098 0.000 0.988 254 Y HN -0.066 nan 8.280 nan 0.000 0.518 255 W N 0.598 122.061 121.300 0.272 0.000 2.355 255 W HA -0.211 4.448 4.660 -0.001 0.000 0.309 255 W C 2.602 179.104 176.519 -0.029 0.000 1.206 255 W CA 1.400 58.821 57.345 0.128 0.000 1.284 255 W CB -0.321 29.212 29.460 0.123 0.000 1.145 255 W HN -0.107 nan 8.180 nan 0.000 0.502 256 K N 0.550 121.038 120.400 0.148 0.000 2.103 256 K HA -0.208 4.111 4.320 -0.001 0.000 0.207 256 K C 2.116 178.595 176.600 -0.201 0.000 1.048 256 K CA 1.649 57.893 56.287 -0.071 0.000 0.930 256 K CB -0.381 32.030 32.500 -0.148 0.000 0.716 256 K HN 0.100 nan 8.250 nan 0.000 0.444 257 A N -0.018 122.616 122.820 -0.310 0.000 1.972 257 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 257 A C 1.985 179.493 177.584 -0.125 0.000 1.169 257 A CA 1.351 53.181 52.037 -0.347 0.000 0.635 257 A CB -0.614 18.071 19.000 -0.526 0.000 0.810 257 A HN 0.598 nan 8.150 nan 0.000 0.446 258 Y N -0.084 120.104 120.300 -0.187 0.000 2.343 258 Y HA 0.342 4.891 4.550 -0.001 0.000 0.294 258 Y C 0.714 176.466 175.900 -0.248 0.000 1.122 258 Y CA -0.317 57.624 58.100 -0.265 0.000 1.173 258 Y CB -0.231 37.884 38.460 -0.576 0.000 1.077 258 Y HN 0.128 nan 8.280 nan 0.000 0.542 259 L N 2.510 123.532 121.223 -0.335 0.000 2.473 259 L HA 0.191 4.530 4.340 -0.001 0.000 0.268 259 L C -2.006 174.605 176.870 -0.431 0.000 1.215 259 L CA -1.957 52.563 54.840 -0.533 0.000 0.823 259 L CB -0.095 41.740 42.059 -0.373 0.000 1.099 259 L HN 0.033 nan 8.230 nan 0.000 0.483 260 P HA -0.018 nan 4.420 nan 0.000 0.268 260 P C 0.043 177.228 177.300 -0.191 0.000 1.208 260 P CA 0.027 62.975 63.100 -0.252 0.000 0.777 260 P CB 0.430 32.021 31.700 -0.182 0.000 0.875 261 E N 0.971 121.089 120.200 -0.137 0.000 2.331 261 E HA -0.197 4.153 4.350 -0.001 0.000 0.199 261 E C 0.294 176.840 176.600 -0.091 0.000 1.008 261 E CA 1.264 57.596 56.400 -0.113 0.000 0.843 261 E CB -0.218 29.427 29.700 -0.092 0.000 0.761 261 E HN 0.593 nan 8.360 nan 0.000 0.507 262 D N -0.627 119.725 120.400 -0.081 0.000 2.395 262 D HA 0.171 4.810 4.640 -0.001 0.000 0.213 262 D C 0.200 176.465 176.300 -0.057 0.000 1.110 262 D CA -0.169 53.795 54.000 -0.059 0.000 0.835 262 D CB 0.263 41.038 40.800 -0.040 0.000 0.965 262 D HN 0.052 nan 8.370 nan 0.000 0.505 263 A N 0.735 123.502 122.820 -0.088 0.000 2.252 263 A HA 0.582 4.902 4.320 -0.001 0.000 0.305 263 A C -0.019 177.519 177.584 -0.075 0.000 1.097 263 A CA -0.491 51.499 52.037 -0.079 0.000 0.849 263 A CB 0.725 19.619 19.000 -0.177 0.000 1.142 263 A HN 0.221 nan 8.150 nan 0.000 0.499 264 D N -1.426 118.941 120.400 -0.055 0.000 2.727 264 D HA 0.312 4.952 4.640 -0.001 0.000 0.264 264 D C 0.252 176.499 176.300 -0.088 0.000 1.101 264 D CA -0.711 53.253 54.000 -0.059 0.000 1.122 264 D CB 0.492 41.267 40.800 -0.041 0.000 1.390 264 D HN 0.342 nan 8.370 nan 0.000 0.606 265 R N -0.848 119.583 120.500 -0.115 0.000 2.323 265 R HA 0.071 4.411 4.340 -0.001 0.000 0.198 265 R C -0.109 176.063 176.300 -0.215 0.000 0.988 265 R CA 0.303 56.259 56.100 -0.240 0.000 1.041 265 R CB 0.003 30.140 30.300 -0.271 0.000 0.926 265 R HN 0.370 nan 8.270 nan 0.000 0.476 266 D N -0.637 119.695 120.400 -0.114 0.000 2.349 266 D HA -0.044 4.596 4.640 -0.001 0.000 0.214 266 D C 0.239 176.495 176.300 -0.072 0.000 1.063 266 D CA 0.239 54.186 54.000 -0.090 0.000 0.847 266 D CB -0.029 40.732 40.800 -0.064 0.000 0.933 266 D HN 0.171 nan 8.370 nan 0.000 0.513 267 H N 2.181 121.143 119.070 -0.182 0.000 3.064 267 H HA -0.034 4.521 4.556 -0.001 0.000 0.329 267 H C -1.498 173.723 175.328 -0.178 0.000 1.020 267 H CA -0.515 55.411 56.048 -0.203 0.000 1.402 267 H CB 1.514 31.112 29.762 -0.273 0.000 1.379 267 H HN -0.042 nan 8.280 nan 0.000 0.594 268 P HA -0.074 nan 4.420 nan 0.000 0.230 268 P C 1.011 178.371 177.300 0.100 0.000 1.158 268 P CA 1.123 64.165 63.100 -0.097 0.000 0.769 268 P CB 0.034 31.648 31.700 -0.145 0.000 0.807 269 A N -0.057 122.869 122.820 0.176 0.000 1.902 269 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 269 A C 2.568 180.392 177.584 0.400 0.000 1.181 269 A CA 1.860 54.056 52.037 0.264 0.000 0.623 269 A CB -1.729 17.397 19.000 0.210 0.000 0.818 269 A HN 0.363 nan 8.150 nan 0.000 0.443 270 C N -0.837 118.541 119.300 0.129 0.000 2.500 270 C HA 0.123 4.583 4.460 -0.001 0.000 0.279 270 C C 1.092 176.034 174.990 -0.080 0.000 1.288 270 C CA 1.167 60.026 59.018 -0.265 0.000 1.710 270 C CB -0.876 26.366 27.740 -0.830 0.000 2.052 270 C HN 0.578 nan 8.230 nan 0.000 0.488 271 N N 0.243 118.908 118.700 -0.059 0.000 2.841 271 N HA 0.339 5.078 4.740 -0.001 0.000 0.257 271 N C -1.789 173.675 175.510 -0.076 0.000 1.396 271 N CA -1.899 51.114 53.050 -0.061 0.000 0.823 271 N CB 0.981 39.411 38.487 -0.096 0.000 1.162 271 N HN 0.335 nan 8.380 nan 0.000 0.503 272 P HA 0.009 nan 4.420 nan 0.000 0.226 272 P C 0.191 177.226 177.300 -0.441 0.000 1.153 272 P CA 0.746 63.671 63.100 -0.291 0.000 0.777 272 P CB 0.055 31.472 31.700 -0.471 0.000 0.794 273 F N -0.291 119.596 119.950 -0.105 0.000 2.668 273 F HA 0.419 4.945 4.527 -0.001 0.000 0.301 273 F C 1.757 177.507 175.800 -0.083 0.000 1.106 273 F CA -0.808 57.129 58.000 -0.105 0.000 1.289 273 F CB -0.267 38.646 39.000 -0.145 0.000 1.006 273 F HN -0.150 nan 8.300 nan 0.000 0.535 274 G N 0.946 109.777 108.800 0.052 0.000 2.510 274 G HA2 0.244 4.203 3.960 -0.001 0.000 0.280 274 G HA3 0.244 4.203 3.960 -0.001 0.000 0.280 274 G C -1.307 173.592 174.900 -0.000 0.000 1.386 274 G CA -0.736 44.374 45.100 0.016 0.000 1.047 274 G HN -0.057 nan 8.290 nan 0.000 0.527 275 P HA -0.076 nan 4.420 nan 0.000 0.218 275 P C 0.644 177.923 177.300 -0.035 0.000 1.149 275 P CA 0.991 64.077 63.100 -0.023 0.000 0.817 275 P CB 0.147 31.831 31.700 -0.027 0.000 0.785 276 N N -0.462 118.205 118.700 -0.055 0.000 2.322 276 N HA 0.134 4.874 4.740 -0.001 0.000 0.194 276 N C 0.936 176.396 175.510 -0.082 0.000 1.126 276 N CA 0.272 53.273 53.050 -0.082 0.000 0.845 276 N CB -0.201 38.211 38.487 -0.127 0.000 0.976 276 N HN 0.119 nan 8.380 nan 0.000 0.475 277 G N 0.588 109.359 108.800 -0.048 0.000 2.343 277 G HA2 0.377 4.337 3.960 -0.001 0.000 0.319 277 G HA3 0.377 4.337 3.960 -0.001 0.000 0.319 277 G C -0.050 174.849 174.900 -0.001 0.000 1.126 277 G CA -0.808 44.266 45.100 -0.042 0.000 0.889 277 G HN 0.240 nan 8.290 nan 0.000 0.457 278 R N 2.178 122.669 120.500 -0.015 0.000 2.590 278 R HA 0.329 4.668 4.340 -0.001 0.000 0.274 278 R C -0.289 176.062 176.300 0.084 0.000 1.061 278 R CA -0.427 55.681 56.100 0.013 0.000 1.081 278 R CB 0.964 31.260 30.300 -0.007 0.000 0.984 278 R HN 0.237 nan 8.270 nan 0.000 0.448 279 R N 2.676 123.234 120.500 0.097 0.000 2.528 279 R HA 0.230 4.569 4.340 -0.001 0.000 0.271 279 R C 0.560 176.916 176.300 0.093 0.000 1.056 279 R CA -0.518 55.669 56.100 0.145 0.000 1.117 279 R CB 0.873 31.197 30.300 0.039 0.000 1.085 279 R HN 0.769 nan 8.270 nan 0.000 0.530 280 L N 0.636 121.923 121.223 0.108 0.000 2.906 280 L HA 0.258 4.597 4.340 -0.001 0.000 0.255 280 L C 1.222 178.167 176.870 0.125 0.000 1.166 280 L CA -0.260 54.631 54.840 0.085 0.000 0.977 280 L CB 0.669 42.735 42.059 0.012 0.000 1.313 280 L HN 0.679 nan 8.230 nan 0.000 0.549 281 G N -0.397 108.388 108.800 -0.026 0.000 2.562 281 G HA2 0.284 4.243 3.960 -0.001 0.000 0.233 281 G HA3 0.284 4.243 3.960 -0.001 0.000 0.233 281 G C 1.188 176.085 174.900 -0.005 0.000 1.266 281 G CA 0.522 45.553 45.100 -0.115 0.000 0.852 281 G HN 0.416 nan 8.290 nan 0.000 0.581 282 G N 0.267 109.067 108.800 0.000 0.000 2.284 282 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.261 282 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.261 282 G C 0.602 175.570 174.900 0.114 0.000 0.997 282 G CA 0.690 45.819 45.100 0.049 0.000 0.621 282 G HN 0.774 nan 8.290 nan 0.000 0.534 283 L N 1.712 123.046 121.223 0.185 0.000 2.452 283 L HA 0.393 4.732 4.340 -0.001 0.000 0.267 283 L C -1.467 175.547 176.870 0.240 0.000 1.188 283 L CA -1.638 53.315 54.840 0.189 0.000 0.821 283 L CB 0.685 42.846 42.059 0.170 0.000 1.102 283 L HN -0.072 nan 8.230 nan 0.000 0.470 284 P HA 0.077 nan 4.420 nan 0.000 0.220 284 P C -0.632 176.708 177.300 0.066 0.000 1.806 284 P CA -0.003 63.159 63.100 0.104 0.000 0.976 284 P CB -0.486 31.247 31.700 0.056 0.000 1.952 285 F N 1.717 121.547 119.950 -0.201 0.000 2.443 285 F HA 0.418 4.945 4.527 -0.001 0.000 0.353 285 F C 0.944 176.612 175.800 -0.221 0.000 1.101 285 F CA -0.720 57.065 58.000 -0.359 0.000 1.226 285 F CB 0.803 39.248 39.000 -0.926 0.000 1.140 285 F HN 0.180 nan 8.300 nan 0.000 0.557 286 A N 6.358 128.749 122.820 -0.715 0.000 2.586 286 A HA 0.038 4.357 4.320 -0.001 0.000 0.231 286 A C 0.176 177.624 177.584 -0.226 0.000 1.055 286 A CA -0.133 51.625 52.037 -0.465 0.000 0.756 286 A CB -0.002 18.698 19.000 -0.500 0.000 0.988 286 A HN 0.843 nan 8.150 nan 0.000 0.509 287 K N 0.889 121.295 120.400 0.010 0.000 2.276 287 K HA 0.359 4.679 4.320 -0.001 0.000 0.259 287 K C -0.244 176.577 176.600 0.369 0.000 1.001 287 K CA 0.245 56.687 56.287 0.259 0.000 0.927 287 K CB 0.490 33.184 32.500 0.323 0.000 0.969 287 K HN 0.608 nan 8.250 nan 0.000 0.490 288 S N 1.231 117.157 115.700 0.377 0.000 2.526 288 S HA 0.393 4.863 4.470 -0.001 0.000 0.293 288 S C -1.409 173.159 174.600 -0.054 0.000 1.092 288 S CA -0.823 57.500 58.200 0.206 0.000 0.980 288 S CB 1.276 64.620 63.200 0.239 0.000 1.048 288 S HN 0.401 nan 8.310 nan 0.000 0.483 289 L N 4.260 125.206 121.223 -0.462 0.000 2.298 289 L HA 0.620 4.959 4.340 -0.001 0.000 0.284 289 L C -1.503 175.242 176.870 -0.207 0.000 1.013 289 L CA -0.336 54.172 54.840 -0.554 0.000 0.824 289 L CB 0.585 41.935 42.059 -1.182 0.000 1.221 289 L HN 0.512 nan 8.230 nan 0.000 0.418 290 I N 7.049 127.582 120.570 -0.061 0.000 2.354 290 I HA 0.346 4.516 4.170 -0.001 0.000 0.286 290 I C -0.273 175.867 176.117 0.040 0.000 1.007 290 I CA -0.333 60.996 61.300 0.049 0.000 1.167 290 I CB 1.265 39.355 38.000 0.150 0.000 1.320 290 I HN 0.552 nan 8.210 nan 0.000 0.458 291 I N 6.731 127.327 120.570 0.043 0.000 2.336 291 I HA 0.389 4.558 4.170 -0.001 0.000 0.292 291 I C -0.237 175.952 176.117 0.120 0.000 0.991 291 I CA -0.585 60.762 61.300 0.079 0.000 1.227 291 I CB 1.816 39.871 38.000 0.092 0.000 1.366 291 I HN 0.157 nan 8.210 nan 0.000 0.466 292 V N 4.928 124.904 119.914 0.103 0.000 2.483 292 V HA 0.318 4.438 4.120 -0.001 0.000 0.297 292 V C 0.006 176.122 176.094 0.037 0.000 1.027 292 V CA -0.672 61.687 62.300 0.098 0.000 0.855 292 V CB 1.705 33.573 31.823 0.075 0.000 0.995 292 V HN 0.708 nan 8.190 nan 0.000 0.424 293 S N 3.309 119.060 115.700 0.084 0.000 2.505 293 S HA 0.269 4.738 4.470 -0.001 0.000 0.276 293 S C 1.424 175.993 174.600 -0.051 0.000 1.274 293 S CA 0.235 58.413 58.200 -0.038 0.000 1.053 293 S CB 1.447 64.710 63.200 0.106 0.000 0.919 293 S HN 1.041 nan 8.310 nan 0.000 0.490 294 G N 2.371 111.093 108.800 -0.130 0.000 2.443 294 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.219 294 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.219 294 G C 0.807 175.664 174.900 -0.072 0.000 1.131 294 G CA 0.444 45.495 45.100 -0.082 0.000 0.775 294 G HN 0.667 nan 8.290 nan 0.000 0.547 295 L N 0.613 121.756 121.223 -0.133 0.000 2.628 295 L HA 0.221 4.560 4.340 -0.001 0.000 0.229 295 L C 0.228 177.089 176.870 -0.015 0.000 1.137 295 L CA -0.385 54.337 54.840 -0.197 0.000 0.909 295 L CB 0.174 41.857 42.059 -0.628 0.000 1.137 295 L HN 0.021 nan 8.230 nan 0.000 0.470 296 D N 1.678 122.109 120.400 0.052 0.000 2.317 296 D HA 0.048 4.687 4.640 -0.001 0.000 0.252 296 D C 1.324 177.701 176.300 0.129 0.000 1.174 296 D CA -0.244 53.830 54.000 0.124 0.000 0.866 296 D CB 1.440 42.323 40.800 0.139 0.000 1.127 296 D HN 0.199 nan 8.370 nan 0.000 0.467 297 L N 2.470 123.787 121.223 0.156 0.000 2.349 297 L HA -0.069 4.270 4.340 -0.001 0.000 0.220 297 L C 1.271 178.233 176.870 0.153 0.000 1.130 297 L CA 1.582 56.514 54.840 0.153 0.000 0.791 297 L CB -0.750 41.407 42.059 0.163 0.000 0.918 297 L HN 0.395 nan 8.230 nan 0.000 0.444 298 T N -3.789 110.864 114.554 0.166 0.000 3.206 298 T HA 0.064 4.414 4.350 -0.001 0.000 0.253 298 T C 1.789 176.589 174.700 0.167 0.000 1.042 298 T CA 0.124 62.334 62.100 0.183 0.000 0.931 298 T CB -1.024 67.977 68.868 0.222 0.000 1.029 298 T HN 0.665 nan 8.240 nan 0.000 0.564 299 C N 0.549 119.931 119.300 0.136 0.000 2.413 299 C HA -0.079 4.380 4.460 -0.001 0.000 0.277 299 C C 2.154 177.217 174.990 0.121 0.000 1.265 299 C CA 0.717 59.807 59.018 0.120 0.000 1.752 299 C CB -1.181 26.609 27.740 0.084 0.000 1.998 299 C HN 0.400 nan 8.230 nan 0.000 0.489 300 D N 1.347 121.814 120.400 0.112 0.000 2.116 300 D HA -0.144 4.496 4.640 -0.001 0.000 0.193 300 D C 2.514 178.887 176.300 0.121 0.000 0.998 300 D CA 1.599 55.660 54.000 0.102 0.000 0.836 300 D CB -0.451 40.403 40.800 0.090 0.000 0.951 300 D HN 0.646 nan 8.370 nan 0.000 0.449 301 R N 0.275 120.868 120.500 0.154 0.000 2.115 301 R HA -0.066 4.273 4.340 -0.001 0.000 0.230 301 R C 2.347 178.785 176.300 0.230 0.000 1.111 301 R CA 0.825 57.036 56.100 0.184 0.000 0.976 301 R CB -0.235 30.206 30.300 0.235 0.000 0.870 301 R HN 0.387 nan 8.270 nan 0.000 0.445 302 Q N 0.702 120.651 119.800 0.248 0.000 2.083 302 Q HA -0.045 4.294 4.340 -0.001 0.000 0.198 302 Q C 2.228 178.376 176.000 0.247 0.000 0.969 302 Q CA 1.085 57.060 55.803 0.286 0.000 0.838 302 Q CB -0.047 28.831 28.738 0.233 0.000 0.900 302 Q HN 0.327 nan 8.270 nan 0.000 0.436 303 L N 0.171 121.493 121.223 0.165 0.000 2.141 303 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 303 L C 2.459 179.383 176.870 0.091 0.000 1.094 303 L CA 0.779 55.689 54.840 0.116 0.000 0.763 303 L CB -0.560 41.545 42.059 0.077 0.000 0.908 303 L HN 0.203 nan 8.230 nan 0.000 0.437 304 A N -0.362 122.516 122.820 0.097 0.000 1.898 304 A HA -0.275 4.045 4.320 -0.001 0.000 0.216 304 A C 2.217 179.829 177.584 0.047 0.000 1.181 304 A CA 1.371 53.439 52.037 0.052 0.000 0.620 304 A CB -0.878 18.158 19.000 0.060 0.000 0.819 304 A HN 0.477 nan 8.150 nan 0.000 0.442 305 Y N 0.823 121.110 120.300 -0.022 0.000 2.207 305 Y HA -0.165 4.385 4.550 -0.001 0.000 0.287 305 Y C 2.500 178.408 175.900 0.013 0.000 1.156 305 Y CA 1.408 59.489 58.100 -0.033 0.000 1.182 305 Y CB -0.398 37.916 38.460 -0.243 0.000 0.979 305 Y HN 0.308 nan 8.280 nan 0.000 0.521 306 A N 0.122 122.966 122.820 0.041 0.000 1.872 306 A HA -0.139 4.181 4.320 -0.001 0.000 0.214 306 A C 1.971 179.476 177.584 -0.131 0.000 1.187 306 A CA 1.710 53.726 52.037 -0.034 0.000 0.614 306 A CB -0.829 18.224 19.000 0.089 0.000 0.826 306 A HN 0.521 nan 8.150 nan 0.000 0.442 307 D N 0.355 120.692 120.400 -0.105 0.000 2.123 307 D HA -0.100 4.540 4.640 -0.001 0.000 0.196 307 D C 2.200 178.347 176.300 -0.255 0.000 0.992 307 D CA 1.535 55.453 54.000 -0.137 0.000 0.833 307 D CB -0.456 40.289 40.800 -0.092 0.000 0.954 307 D HN 0.417 nan 8.370 nan 0.000 0.455 308 A N 0.786 123.375 122.820 -0.385 0.000 1.940 308 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 308 A C 2.418 179.504 177.584 -0.830 0.000 1.176 308 A CA 0.940 52.528 52.037 -0.749 0.000 0.631 308 A CB -0.729 17.553 19.000 -1.197 0.000 0.814 308 A HN 0.209 nan 8.150 nan 0.000 0.446 309 L N -1.142 119.731 121.223 -0.583 0.000 2.056 309 L HA -0.179 4.161 4.340 -0.001 0.000 0.207 309 L C 2.881 179.648 176.870 -0.172 0.000 1.078 309 L CA 1.347 56.012 54.840 -0.293 0.000 0.749 309 L CB -0.510 41.461 42.059 -0.146 0.000 0.901 309 L HN 0.375 nan 8.230 nan 0.000 0.433 310 R N -0.162 120.241 120.500 -0.161 0.000 2.091 310 R HA -0.166 4.173 4.340 -0.001 0.000 0.238 310 R C 2.152 178.353 176.300 -0.166 0.000 1.136 310 R CA 1.158 57.190 56.100 -0.113 0.000 0.959 310 R CB -0.363 29.879 30.300 -0.096 0.000 0.856 310 R HN 0.337 nan 8.270 nan 0.000 0.437 311 E N 0.948 121.009 120.200 -0.231 0.000 2.110 311 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 311 E C 1.125 177.568 176.600 -0.262 0.000 0.988 311 E CA 1.140 57.399 56.400 -0.235 0.000 0.804 311 E CB -0.274 29.263 29.700 -0.271 0.000 0.745 311 E HN 0.283 nan 8.360 nan 0.000 0.458 312 D N -0.509 119.688 120.400 -0.338 0.000 2.358 312 D HA 0.078 4.718 4.640 -0.001 0.000 0.241 312 D C 1.101 177.079 176.300 -0.537 0.000 1.094 312 D CA 0.847 54.617 54.000 -0.382 0.000 0.907 312 D CB -0.073 40.522 40.800 -0.341 0.000 0.893 312 D HN 0.321 nan 8.370 nan 0.000 0.528 313 G N 0.331 108.918 108.800 -0.355 0.000 2.184 313 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.264 313 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.264 313 G C 0.341 175.137 174.900 -0.175 0.000 0.975 313 G CA -0.026 44.918 45.100 -0.259 0.000 0.642 313 G HN 0.411 nan 8.290 nan 0.000 0.536 314 H N 0.079 119.174 119.070 0.041 0.000 2.547 314 H HA 0.364 4.919 4.556 -0.001 0.000 0.362 314 H C 0.426 175.848 175.328 0.158 0.000 1.181 314 H CA -0.108 56.022 56.048 0.136 0.000 1.376 314 H CB 0.534 30.426 29.762 0.217 0.000 1.488 314 H HN 0.352 nan 8.280 nan 0.000 0.583 315 H N 1.024 120.249 119.070 0.258 0.000 2.580 315 H HA 0.337 4.893 4.556 -0.001 0.000 0.322 315 H C -1.102 174.346 175.328 0.199 0.000 1.082 315 H CA -0.386 55.770 56.048 0.180 0.000 1.383 315 H CB 0.476 30.332 29.762 0.156 0.000 1.450 315 H HN 0.149 nan 8.280 nan 0.000 0.505 316 V N 5.865 125.603 119.914 -0.293 0.000 2.686 316 V HA 0.204 4.323 4.120 -0.001 0.000 0.306 316 V C -0.443 175.503 176.094 -0.246 0.000 1.065 316 V CA -0.908 61.307 62.300 -0.141 0.000 0.894 316 V CB 2.157 33.961 31.823 -0.032 0.000 1.004 316 V HN 0.682 nan 8.190 nan 0.000 0.424 317 K N 3.280 123.622 120.400 -0.097 0.000 2.358 317 K HA 0.743 5.063 4.320 -0.001 0.000 0.260 317 K C -1.538 175.047 176.600 -0.026 0.000 0.956 317 K CA -0.448 55.811 56.287 -0.047 0.000 0.834 317 K CB 1.920 34.442 32.500 0.038 0.000 1.102 317 K HN 0.494 nan 8.250 nan 0.000 0.431 318 V N 4.820 124.730 119.914 -0.005 0.000 2.370 318 V HA 0.286 4.406 4.120 -0.001 0.000 0.283 318 V C -0.470 175.635 176.094 0.018 0.000 1.023 318 V CA -0.856 61.454 62.300 0.016 0.000 0.857 318 V CB 1.582 33.422 31.823 0.027 0.000 0.985 318 V HN 0.495 nan 8.190 nan 0.000 0.443 319 V N 5.729 125.655 119.914 0.019 0.000 2.311 319 V HA 0.354 4.474 4.120 -0.001 0.000 0.275 319 V C -0.008 176.090 176.094 0.006 0.000 1.022 319 V CA -0.534 61.779 62.300 0.022 0.000 0.830 319 V CB 1.190 33.033 31.823 0.034 0.000 1.012 319 V HN 0.893 nan 8.190 nan 0.000 0.452 320 Q N 3.378 123.171 119.800 -0.013 0.000 2.331 320 Q HA 0.365 4.705 4.340 -0.001 0.000 0.257 320 Q C -0.833 175.078 176.000 -0.149 0.000 0.957 320 Q CA -0.406 55.365 55.803 -0.054 0.000 0.923 320 Q CB 1.484 30.209 28.738 -0.022 0.000 1.212 320 Q HN 0.781 nan 8.270 nan 0.000 0.443 321 C N 3.930 123.031 119.300 -0.333 0.000 2.170 321 C HA 0.101 4.561 4.460 -0.001 0.000 0.339 321 C C 1.593 176.205 174.990 -0.631 0.000 1.056 321 C CA -0.738 57.758 59.018 -0.871 0.000 1.535 321 C CB -0.650 26.266 27.740 -1.373 0.000 1.785 321 C HN 0.882 nan 8.230 nan 0.000 0.440 322 E N 1.493 121.552 120.200 -0.235 0.000 2.153 322 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 322 E C 0.796 177.375 176.600 -0.036 0.000 0.988 322 E CA 1.509 57.865 56.400 -0.073 0.000 0.811 322 E CB -0.203 29.502 29.700 0.009 0.000 0.746 322 E HN 0.617 nan 8.360 nan 0.000 0.466 323 N N 1.121 119.907 118.700 0.144 0.000 2.398 323 N HA 0.139 4.878 4.740 -0.001 0.000 0.188 323 N C -0.033 175.479 175.510 0.004 0.000 1.122 323 N CA 0.660 53.771 53.050 0.102 0.000 0.866 323 N CB 0.552 39.131 38.487 0.152 0.000 0.970 323 N HN 0.245 nan 8.380 nan 0.000 0.462 324 A N 0.677 123.395 122.820 -0.170 0.000 2.306 324 A HA 0.511 4.830 4.320 -0.001 0.000 0.314 324 A C 0.797 178.297 177.584 -0.139 0.000 1.164 324 A CA -0.496 51.387 52.037 -0.257 0.000 0.822 324 A CB 0.512 18.941 19.000 -0.951 0.000 1.130 324 A HN 0.207 nan 8.150 nan 0.000 0.496 325 T N -0.786 113.789 114.554 0.035 0.000 2.884 325 T HA 0.568 4.918 4.350 -0.001 0.000 0.277 325 T C 0.577 175.433 174.700 0.260 0.000 0.976 325 T CA -0.076 62.105 62.100 0.134 0.000 0.956 325 T CB 0.380 69.452 68.868 0.342 0.000 1.113 325 T HN 1.673 nan 8.240 nan 0.000 0.554 326 V N -0.976 119.097 119.914 0.265 0.000 3.061 326 V HA 0.459 4.578 4.120 -0.001 0.000 0.306 326 V C 1.651 177.774 176.094 0.048 0.000 1.118 326 V CA 0.255 62.680 62.300 0.208 0.000 1.231 326 V CB -0.696 31.224 31.823 0.162 0.000 0.956 326 V HN 1.903 nan 8.190 nan 0.000 0.499 327 G N 2.941 111.608 108.800 -0.222 0.000 2.184 327 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.264 327 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.264 327 G C 0.299 174.752 174.900 -0.743 0.000 0.975 327 G CA 1.068 45.754 45.100 -0.691 0.000 0.642 327 G HN 2.035 nan 8.290 nan 0.000 0.536 328 F N 0.839 120.541 119.950 -0.413 0.000 2.250 328 F HA -0.016 4.510 4.527 -0.001 0.000 0.301 328 F C 2.190 177.932 175.800 -0.097 0.000 1.077 328 F CA 1.349 59.257 58.000 -0.155 0.000 1.348 328 F CB -0.857 38.170 39.000 0.044 0.000 1.040 328 F HN 0.385 nan 8.300 nan 0.000 0.509 329 Y N -0.151 119.610 120.300 -0.898 0.000 2.632 329 Y HA 0.261 4.811 4.550 -0.001 0.000 0.301 329 Y C 1.471 177.274 175.900 -0.161 0.000 1.172 329 Y CA 0.010 57.772 58.100 -0.563 0.000 1.328 329 Y CB -1.255 36.782 38.460 -0.704 0.000 1.016 329 Y HN 0.204 nan 8.280 nan 0.000 0.529 330 L N 0.149 121.112 121.223 -0.433 0.000 2.446 330 L HA 0.209 4.548 4.340 -0.001 0.000 0.219 330 L C 0.204 176.928 176.870 -0.244 0.000 1.116 330 L CA 0.292 54.944 54.840 -0.313 0.000 0.844 330 L CB 0.161 41.946 42.059 -0.457 0.000 0.970 330 L HN 0.181 nan 8.230 nan 0.000 0.457 331 L N 1.110 122.182 121.223 -0.251 0.000 2.409 331 L HA 0.363 4.703 4.340 -0.001 0.000 0.272 331 L C -2.274 174.227 176.870 -0.615 0.000 0.980 331 L CA -1.555 53.071 54.840 -0.358 0.000 0.826 331 L CB 2.579 44.455 42.059 -0.304 0.000 1.268 331 L HN -0.260 nan 8.230 nan 0.000 0.407 332 P HA 0.107 nan 4.420 nan 0.000 0.218 332 P C -0.490 176.436 177.300 -0.624 0.000 1.793 332 P CA -0.087 62.169 63.100 -1.407 0.000 0.941 332 P CB -0.315 30.836 31.700 -0.914 0.000 1.919 333 N N -0.563 117.908 118.700 -0.381 0.000 2.241 333 N HA 0.053 4.793 4.740 -0.001 0.000 0.238 333 N C -0.306 175.213 175.510 0.015 0.000 1.244 333 N CA -0.286 52.700 53.050 -0.106 0.000 0.880 333 N CB 0.061 38.508 38.487 -0.066 0.000 1.179 333 N HN 0.090 nan 8.380 nan 0.000 0.513 334 T N -4.371 110.220 114.554 0.061 0.000 2.883 334 T HA 0.438 4.788 4.350 -0.001 0.000 0.296 334 T C 0.814 175.651 174.700 0.228 0.000 1.117 334 T CA -0.612 61.572 62.100 0.140 0.000 1.006 334 T CB 1.484 70.457 68.868 0.173 0.000 1.191 334 T HN -0.254 nan 8.240 nan 0.000 0.508 335 V N 0.952 120.946 119.914 0.132 0.000 2.343 335 V HA -0.166 3.954 4.120 -0.001 0.000 0.247 335 V C 2.619 178.840 176.094 0.211 0.000 1.051 335 V CA 1.763 64.158 62.300 0.158 0.000 1.036 335 V CB -1.110 30.703 31.823 -0.017 0.000 0.654 335 V HN 0.885 nan 8.190 nan 0.000 0.451 336 H N -1.273 117.896 119.070 0.164 0.000 2.352 336 H HA -0.205 4.351 4.556 -0.001 0.000 0.299 336 H C 2.124 177.673 175.328 0.368 0.000 1.097 336 H CA 2.037 58.163 56.048 0.130 0.000 1.311 336 H CB -0.599 29.059 29.762 -0.173 0.000 1.377 336 H HN 0.612 nan 8.280 nan 0.000 0.504 337 Y N 1.494 122.057 120.300 0.439 0.000 2.081 337 Y HA -0.325 4.225 4.550 -0.001 0.000 0.280 337 Y C 2.719 178.668 175.900 0.080 0.000 1.163 337 Y CA 2.020 60.267 58.100 0.245 0.000 1.135 337 Y CB -0.340 38.104 38.460 -0.026 0.000 0.970 337 Y HN 0.267 nan 8.280 nan 0.000 0.498 338 H N -0.134 119.147 119.070 0.353 0.000 2.357 338 H HA -0.146 4.409 4.556 -0.001 0.000 0.301 338 H C 2.234 177.615 175.328 0.089 0.000 1.082 338 H CA 1.675 57.837 56.048 0.189 0.000 1.342 338 H CB -0.477 29.419 29.762 0.223 0.000 1.389 338 H HN 0.628 nan 8.280 nan 0.000 0.511 339 E N 1.056 121.409 120.200 0.254 0.000 2.058 339 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 339 E C 2.253 178.933 176.600 0.134 0.000 0.997 339 E CA 1.411 57.923 56.400 0.187 0.000 0.801 339 E CB 0.057 29.889 29.700 0.220 0.000 0.746 339 E HN 0.092 nan 8.360 nan 0.000 0.450 340 V N 1.138 121.140 119.914 0.148 0.000 2.358 340 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 340 V C 2.502 178.586 176.094 -0.016 0.000 1.047 340 V CA 1.639 63.997 62.300 0.097 0.000 1.035 340 V CB -0.387 31.566 31.823 0.218 0.000 0.658 340 V HN 0.418 nan 8.190 nan 0.000 0.452 341 M N -0.366 119.165 119.600 -0.115 0.000 2.149 341 M HA -0.196 4.284 4.480 -0.001 0.000 0.261 341 M C 2.162 178.445 176.300 -0.029 0.000 1.064 341 M CA 1.737 56.966 55.300 -0.117 0.000 1.102 341 M CB -1.225 31.241 32.600 -0.223 0.000 1.369 341 M HN 0.529 nan 8.290 nan 0.000 0.408 342 E N 0.427 120.638 120.200 0.019 0.000 2.072 342 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 342 E C 1.804 178.427 176.600 0.039 0.000 0.985 342 E CA 0.993 57.418 56.400 0.042 0.000 0.801 342 E CB 0.200 29.941 29.700 0.069 0.000 0.750 342 E HN 0.405 nan 8.360 nan 0.000 0.452 343 E N 0.523 120.748 120.200 0.042 0.000 2.085 343 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 343 E C 2.273 178.895 176.600 0.038 0.000 0.994 343 E CA 0.997 57.426 56.400 0.049 0.000 0.801 343 E CB -0.203 29.521 29.700 0.041 0.000 0.743 343 E HN 0.459 nan 8.360 nan 0.000 0.453 344 I N 0.885 121.438 120.570 -0.027 0.000 2.179 344 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 344 I C 2.764 178.848 176.117 -0.054 0.000 1.088 344 I CA 1.181 62.429 61.300 -0.087 0.000 1.357 344 I CB -0.354 37.512 38.000 -0.224 0.000 1.051 344 I HN 0.041 nan 8.210 nan 0.000 0.409 345 S N 0.583 116.253 115.700 -0.049 0.000 2.370 345 S HA -0.238 4.232 4.470 -0.001 0.000 0.226 345 S C 1.758 176.358 174.600 0.001 0.000 1.033 345 S CA 1.945 60.121 58.200 -0.041 0.000 1.011 345 S CB -0.336 62.855 63.200 -0.014 0.000 0.852 345 S HN 0.356 nan 8.310 nan 0.000 0.457 346 D N 0.206 120.635 120.400 0.048 0.000 2.117 346 D HA -0.057 4.582 4.640 -0.001 0.000 0.197 346 D C 1.539 177.904 176.300 0.108 0.000 0.987 346 D CA 1.001 55.046 54.000 0.075 0.000 0.829 346 D CB -0.570 40.287 40.800 0.095 0.000 0.961 346 D HN 0.502 nan 8.370 nan 0.000 0.460 347 F N 1.205 121.143 119.950 -0.020 0.000 2.102 347 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 347 F C 2.154 177.942 175.800 -0.020 0.000 1.105 347 F CA 1.125 59.131 58.000 0.009 0.000 1.239 347 F CB -0.346 38.654 39.000 -0.000 0.000 0.991 347 F HN -0.107 nan 8.300 nan 0.000 0.474 348 L N 0.108 121.270 121.223 -0.102 0.000 2.012 348 L HA -0.304 4.036 4.340 -0.001 0.000 0.210 348 L C 2.336 179.101 176.870 -0.174 0.000 1.073 348 L CA 1.561 56.154 54.840 -0.412 0.000 0.748 348 L CB -0.962 40.821 42.059 -0.460 0.000 0.891 348 L HN 0.158 nan 8.230 nan 0.000 0.431 349 N N 0.137 118.790 118.700 -0.078 0.000 2.104 349 N HA -0.167 4.572 4.740 -0.001 0.000 0.190 349 N C 1.797 177.324 175.510 0.027 0.000 1.024 349 N CA 1.651 54.701 53.050 0.000 0.000 0.853 349 N CB -0.339 38.160 38.487 0.021 0.000 1.008 349 N HN 0.341 nan 8.380 nan 0.000 0.424 350 A N 0.333 123.147 122.820 -0.011 0.000 2.015 350 A HA -0.001 4.319 4.320 -0.001 0.000 0.219 350 A C 1.616 179.175 177.584 -0.043 0.000 1.163 350 A CA 1.080 53.109 52.037 -0.014 0.000 0.646 350 A CB -0.071 18.917 19.000 -0.019 0.000 0.806 350 A HN 0.266 nan 8.150 nan 0.000 0.448 351 N N -1.003 117.649 118.700 -0.080 0.000 2.171 351 N HA 0.083 4.823 4.740 -0.001 0.000 0.212 351 N C 1.071 176.600 175.510 0.033 0.000 1.184 351 N CA -0.041 52.957 53.050 -0.087 0.000 0.888 351 N CB 0.637 38.952 38.487 -0.287 0.000 1.038 351 N HN 0.334 nan 8.380 nan 0.000 0.517 352 L N 0.276 121.546 121.223 0.079 0.000 2.046 352 L HA 0.019 4.359 4.340 -0.001 0.000 0.208 352 L C 0.146 176.864 176.870 -0.254 0.000 1.077 352 L CA 1.685 56.498 54.840 -0.044 0.000 0.747 352 L CB -0.254 41.709 42.059 -0.159 0.000 0.896 352 L HN -0.014 nan 8.230 nan 0.000 0.432 353 Y N 0.000 120.286 120.300 -0.024 0.000 2.660 353 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 353 Y CA 0.000 58.073 58.100 -0.045 0.000 1.940 353 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 353 Y HN 0.000 nan 8.280 nan 0.000 0.758