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_A DATA FIRST_RESID 15 DATA SEQUENCE VVPLHTWVLI SNFKLSYNIL RRADGTFERD LGEYLDRRVP ANARPLEGVS DATA SEQUENCE SFDHIIDQSV GLEVRIYRAA XXXXXXXXXX XXXXXXXXFL TDAPAAEPFP DATA SEQUENCE VIIFFHGGSF VHSSASSTIY DSLCRRFVKL SKGVVVSVNY RRAPEHRYPC DATA SEQUENCE AYDDGWTALK WVMSQPFMRS GGDAQARVFL SGDSSGGNIA HHVAVRAADE DATA SEQUENCE GVKVCGNILL NAMFGGTERT ESERRLDGKY FVTLQDRDWY WKAYLPEDAD DATA SEQUENCE RDHPACNPFG PNGRRLGGLP FAKSLIIVSG LDLTCDRQLA YADALREDGH DATA SEQUENCE HVKVVQCENA TVGFYLLPNT VHYHEVMEEI SDFLNANLY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.166 176.094 0.119 0.000 1.182 15 V CA 0.000 62.356 62.300 0.093 0.000 1.235 15 V CB 0.000 31.869 31.823 0.076 0.000 1.184 16 V N 2.309 122.333 119.914 0.183 0.000 2.432 16 V HA 0.436 4.555 4.120 -0.002 0.000 0.275 16 V C -2.223 174.003 176.094 0.219 0.000 1.043 16 V CA -1.246 61.210 62.300 0.259 0.000 0.925 16 V CB 0.805 32.905 31.823 0.461 0.000 0.985 16 V HN 0.786 nan 8.190 nan 0.000 0.466 17 P HA 0.042 nan 4.420 nan 0.000 0.268 17 P C 0.684 178.116 177.300 0.219 0.000 1.208 17 P CA -0.333 62.864 63.100 0.162 0.000 0.777 17 P CB 0.610 32.393 31.700 0.138 0.000 0.875 18 L N 2.540 123.862 121.223 0.166 0.000 2.046 18 L HA -0.180 4.158 4.340 -0.002 0.000 0.208 18 L C 2.171 179.202 176.870 0.269 0.000 1.077 18 L CA 1.974 56.924 54.840 0.183 0.000 0.747 18 L CB -1.272 40.832 42.059 0.074 0.000 0.896 18 L HN 0.503 nan 8.230 nan 0.000 0.432 19 H N -1.758 117.380 119.070 0.114 0.000 2.389 19 H HA -0.129 4.426 4.556 -0.002 0.000 0.299 19 H C 1.834 177.205 175.328 0.072 0.000 1.081 19 H CA 1.425 57.517 56.048 0.073 0.000 1.345 19 H CB 0.316 30.088 29.762 0.017 0.000 1.393 19 H HN 0.383 nan 8.280 nan 0.000 0.520 20 T N -0.327 114.368 114.554 0.235 0.000 2.708 20 T HA -0.218 4.131 4.350 -0.002 0.000 0.266 20 T C 1.462 176.264 174.700 0.171 0.000 1.037 20 T CA 1.397 63.578 62.100 0.134 0.000 1.146 20 T CB -0.529 68.436 68.868 0.163 0.000 0.865 20 T HN 0.518 nan 8.240 nan 0.000 0.435 21 W N 1.363 122.777 121.300 0.189 0.000 2.358 21 W HA -0.151 4.508 4.660 -0.002 0.000 0.303 21 W C 2.161 178.765 176.519 0.141 0.000 1.208 21 W CA 0.742 58.263 57.345 0.294 0.000 1.274 21 W CB -0.513 29.111 29.460 0.273 0.000 1.138 21 W HN -0.055 nan 8.180 nan 0.000 0.515 22 V N 0.573 120.709 119.914 0.370 0.000 2.307 22 V HA -0.285 3.834 4.120 -0.002 0.000 0.245 22 V C 2.138 178.205 176.094 -0.045 0.000 1.045 22 V CA 1.839 64.250 62.300 0.186 0.000 1.024 22 V CB -1.106 30.837 31.823 0.200 0.000 0.651 22 V HN 0.254 nan 8.190 nan 0.000 0.449 23 L N -0.123 121.104 121.223 0.005 0.000 1.994 23 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 23 L C 2.220 179.002 176.870 -0.148 0.000 1.071 23 L CA 2.063 56.864 54.840 -0.066 0.000 0.745 23 L CB -0.537 41.507 42.059 -0.024 0.000 0.892 23 L HN 0.158 nan 8.230 nan 0.000 0.431 24 I N -0.787 119.579 120.570 -0.339 0.000 2.315 24 I HA -0.190 3.979 4.170 -0.002 0.000 0.248 24 I C 2.490 178.242 176.117 -0.607 0.000 1.117 24 I CA 1.216 62.157 61.300 -0.597 0.000 1.404 24 I CB -1.710 35.526 38.000 -1.273 0.000 1.071 24 I HN 0.247 nan 8.210 nan 0.000 0.419 25 S N 1.203 116.510 115.700 -0.654 0.000 2.382 25 S HA -0.174 4.295 4.470 -0.002 0.000 0.228 25 S C 1.867 176.263 174.600 -0.339 0.000 1.027 25 S CA 1.243 59.132 58.200 -0.518 0.000 0.991 25 S CB -0.385 62.294 63.200 -0.869 0.000 0.823 25 S HN 0.458 nan 8.310 nan 0.000 0.469 26 N N 1.005 119.514 118.700 -0.318 0.000 2.069 26 N HA -0.063 4.675 4.740 -0.002 0.000 0.191 26 N C 1.383 176.656 175.510 -0.395 0.000 1.031 26 N CA 1.305 54.164 53.050 -0.318 0.000 0.852 26 N CB -0.462 37.813 38.487 -0.354 0.000 1.018 26 N HN 0.325 nan 8.380 nan 0.000 0.423 27 F N 1.703 121.369 119.950 -0.473 0.000 2.069 27 F HA -0.120 4.406 4.527 -0.002 0.000 0.298 27 F C 2.524 177.855 175.800 -0.782 0.000 1.113 27 F CA 1.416 58.945 58.000 -0.785 0.000 1.214 27 F CB -0.561 37.935 39.000 -0.839 0.000 0.978 27 F HN 0.092 nan 8.300 nan 0.000 0.474 28 K N 0.703 120.934 120.400 -0.281 0.000 2.044 28 K HA -0.210 4.109 4.320 -0.002 0.000 0.210 28 K C 1.999 178.554 176.600 -0.075 0.000 1.049 28 K CA 1.753 57.956 56.287 -0.139 0.000 0.927 28 K CB -0.469 31.991 32.500 -0.067 0.000 0.713 28 K HN 0.296 nan 8.250 nan 0.000 0.443 29 L N 0.388 121.545 121.223 -0.110 0.000 2.156 29 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 29 L C 2.714 179.566 176.870 -0.031 0.000 1.095 29 L CA 0.936 55.741 54.840 -0.058 0.000 0.770 29 L CB -0.356 41.659 42.059 -0.073 0.000 0.914 29 L HN 0.283 nan 8.230 nan 0.000 0.439 30 S N -0.966 114.694 115.700 -0.067 0.000 2.357 30 S HA -0.149 4.319 4.470 -0.002 0.000 0.221 30 S C 2.116 176.832 174.600 0.192 0.000 1.031 30 S CA 0.892 59.103 58.200 0.019 0.000 0.982 30 S CB -0.194 62.987 63.200 -0.031 0.000 0.853 30 S HN 0.314 nan 8.310 nan 0.000 0.458 31 Y N 2.585 122.903 120.300 0.029 0.000 2.274 31 Y HA 0.018 4.566 4.550 -0.002 0.000 0.290 31 Y C 2.388 178.319 175.900 0.050 0.000 1.145 31 Y CA 0.474 58.628 58.100 0.090 0.000 1.203 31 Y CB -1.384 37.085 38.460 0.016 0.000 0.984 31 Y HN 0.302 nan 8.280 nan 0.000 0.533 32 N N 0.822 119.618 118.700 0.159 0.000 2.132 32 N HA -0.195 4.544 4.740 -0.002 0.000 0.191 32 N C 1.823 177.327 175.510 -0.010 0.000 1.015 32 N CA 1.846 54.922 53.050 0.042 0.000 0.864 32 N CB -0.667 37.835 38.487 0.025 0.000 1.006 32 N HN 0.624 nan 8.380 nan 0.000 0.430 33 I N -2.646 117.929 120.570 0.009 0.000 3.578 33 I HA 0.088 4.256 4.170 -0.002 0.000 0.295 33 I C 1.305 177.366 176.117 -0.092 0.000 1.280 33 I CA 0.560 61.839 61.300 -0.035 0.000 1.347 33 I CB -0.029 37.959 38.000 -0.020 0.000 1.051 33 I HN -0.074 nan 8.210 nan 0.000 0.460 34 L N 0.503 121.666 121.223 -0.100 0.000 2.354 34 L HA 0.258 4.597 4.340 -0.002 0.000 0.212 34 L C 1.097 177.719 176.870 -0.414 0.000 1.091 34 L CA 0.078 54.723 54.840 -0.325 0.000 0.828 34 L CB -0.277 41.591 42.059 -0.319 0.000 0.973 34 L HN 0.088 nan 8.230 nan 0.000 0.461 35 R N 1.714 122.018 120.500 -0.326 0.000 2.347 35 R HA 0.242 4.581 4.340 -0.002 0.000 0.304 35 R C -0.299 175.822 176.300 -0.299 0.000 1.072 35 R CA -0.129 55.572 56.100 -0.665 0.000 0.980 35 R CB 0.574 30.027 30.300 -1.411 0.000 0.986 35 R HN 0.172 nan 8.270 nan 0.000 0.448 36 R N 1.515 122.050 120.500 0.058 0.000 2.457 36 R HA 0.219 4.558 4.340 -0.002 0.000 0.284 36 R C 0.944 177.439 176.300 0.324 0.000 1.024 36 R CA -0.269 55.923 56.100 0.154 0.000 1.025 36 R CB 1.216 31.613 30.300 0.162 0.000 1.063 36 R HN 0.691 nan 8.270 nan 0.000 0.493 37 A N 1.922 124.858 122.820 0.193 0.000 2.024 37 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 37 A C 1.290 179.002 177.584 0.213 0.000 1.164 37 A CA 1.959 54.122 52.037 0.210 0.000 0.643 37 A CB -0.426 18.641 19.000 0.112 0.000 0.806 37 A HN 0.858 nan 8.150 nan 0.000 0.451 38 D N -2.283 118.221 120.400 0.172 0.000 2.349 38 D HA 0.278 4.916 4.640 -0.002 0.000 0.224 38 D C 1.126 177.474 176.300 0.081 0.000 1.029 38 D CA 0.887 54.950 54.000 0.105 0.000 0.879 38 D CB -0.590 40.252 40.800 0.070 0.000 0.906 38 D HN 0.790 nan 8.370 nan 0.000 0.528 39 G N -0.124 108.778 108.800 0.169 0.000 2.175 39 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.244 39 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.244 39 G C 0.496 175.400 174.900 0.008 0.000 0.982 39 G CA 0.545 45.582 45.100 -0.105 0.000 0.641 39 G HN 0.797 nan 8.290 nan 0.000 0.527 40 T N -2.091 112.594 114.554 0.218 0.000 2.862 40 T HA 0.755 5.103 4.350 -0.002 0.000 0.276 40 T C -0.389 174.603 174.700 0.486 0.000 0.974 40 T CA -0.556 61.694 62.100 0.251 0.000 0.966 40 T CB 2.471 71.424 68.868 0.142 0.000 1.072 40 T HN 1.071 nan 8.240 nan 0.000 0.538 41 F N 0.113 120.186 119.950 0.205 0.000 2.565 41 F HA 0.407 4.933 4.527 -0.002 0.000 0.313 41 F C -0.200 175.653 175.800 0.087 0.000 1.091 41 F CA -1.187 56.927 58.000 0.191 0.000 0.915 41 F CB 2.046 41.170 39.000 0.206 0.000 1.208 41 F HN 0.566 nan 8.300 nan 0.000 0.453 42 E N 4.695 124.457 120.200 -0.731 0.000 2.053 42 E HA -0.006 4.342 4.350 -0.002 0.000 0.297 42 E C 1.076 177.380 176.600 -0.493 0.000 1.173 42 E CA 0.032 56.125 56.400 -0.511 0.000 1.219 42 E CB 0.156 29.595 29.700 -0.434 0.000 1.103 42 E HN 0.556 nan 8.360 nan 0.000 0.476 43 R N 1.764 122.217 120.500 -0.079 0.000 2.066 43 R HA -0.127 4.212 4.340 -0.002 0.000 0.232 43 R C 1.041 177.412 176.300 0.118 0.000 1.131 43 R CA 1.639 57.869 56.100 0.215 0.000 0.955 43 R CB -0.039 30.438 30.300 0.294 0.000 0.851 43 R HN 0.149 nan 8.270 nan 0.000 0.432 44 D N -0.056 120.377 120.400 0.055 0.000 2.117 44 D HA -0.143 4.496 4.640 -0.002 0.000 0.197 44 D C 1.737 178.079 176.300 0.071 0.000 0.987 44 D CA 1.175 55.210 54.000 0.059 0.000 0.829 44 D CB -0.253 40.560 40.800 0.021 0.000 0.961 44 D HN 0.187 nan 8.370 nan 0.000 0.460 45 L N 0.545 121.775 121.223 0.011 0.000 2.056 45 L HA 0.069 4.408 4.340 -0.002 0.000 0.207 45 L C 2.170 179.110 176.870 0.117 0.000 1.078 45 L CA 1.881 56.744 54.840 0.037 0.000 0.749 45 L CB -0.946 41.086 42.059 -0.044 0.000 0.901 45 L HN 0.067 nan 8.230 nan 0.000 0.433 46 G N -0.898 107.943 108.800 0.068 0.000 2.491 46 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.218 46 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.218 46 G C 1.435 176.470 174.900 0.225 0.000 1.180 46 G CA 0.803 46.021 45.100 0.196 0.000 0.774 46 G HN 0.442 nan 8.290 nan 0.000 0.562 47 E N -0.271 120.049 120.200 0.199 0.000 2.085 47 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 47 E C 2.109 178.797 176.600 0.147 0.000 0.994 47 E CA 1.098 57.593 56.400 0.158 0.000 0.801 47 E CB -0.385 29.398 29.700 0.138 0.000 0.743 47 E HN 0.625 nan 8.360 nan 0.000 0.453 48 Y N 1.021 121.350 120.300 0.047 0.000 2.242 48 Y HA -0.102 4.447 4.550 -0.002 0.000 0.291 48 Y C 2.088 178.003 175.900 0.025 0.000 1.137 48 Y CA 1.189 59.305 58.100 0.026 0.000 1.181 48 Y CB -0.075 38.393 38.460 0.013 0.000 0.989 48 Y HN -0.076 nan 8.280 nan 0.000 0.527 49 L N -0.084 121.219 121.223 0.133 0.000 2.558 49 L HA 0.038 4.377 4.340 -0.002 0.000 0.225 49 L C 0.306 177.173 176.870 -0.004 0.000 1.128 49 L CA 0.065 54.929 54.840 0.041 0.000 0.868 49 L CB -0.356 41.775 42.059 0.121 0.000 1.006 49 L HN 0.078 nan 8.230 nan 0.000 0.454 50 D N 1.038 121.464 120.400 0.044 0.000 2.372 50 D HA 0.021 4.659 4.640 -0.002 0.000 0.243 50 D C 0.206 176.493 176.300 -0.021 0.000 1.121 50 D CA -0.097 53.943 54.000 0.068 0.000 0.898 50 D CB 0.752 41.627 40.800 0.125 0.000 1.202 50 D HN -0.089 nan 8.370 nan 0.000 0.428 51 R N 3.141 123.624 120.500 -0.028 0.000 2.202 51 R HA 0.409 4.748 4.340 -0.002 0.000 0.334 51 R C -0.352 175.938 176.300 -0.018 0.000 1.036 51 R CA -0.403 55.662 56.100 -0.059 0.000 0.878 51 R CB 0.334 30.576 30.300 -0.098 0.000 1.067 51 R HN 0.441 nan 8.270 nan 0.000 0.457 52 R N 2.502 122.985 120.500 -0.029 0.000 2.837 52 R HA 0.498 4.836 4.340 -0.002 0.000 0.271 52 R C -1.005 175.283 176.300 -0.021 0.000 0.993 52 R CA -1.059 55.035 56.100 -0.010 0.000 0.931 52 R CB 2.314 32.609 30.300 -0.007 0.000 1.206 52 R HN 0.458 nan 8.270 nan 0.000 0.474 53 V N -1.343 118.566 119.914 -0.008 0.000 2.914 53 V HA 0.669 4.788 4.120 -0.002 0.000 0.314 53 V C -2.456 173.627 176.094 -0.019 0.000 1.084 53 V CA -2.339 59.951 62.300 -0.016 0.000 0.963 53 V CB 1.786 33.601 31.823 -0.013 0.000 1.025 53 V HN 0.669 nan 8.190 nan 0.000 0.432 54 P HA 0.414 nan 4.420 nan 0.000 0.274 54 P C -0.164 177.090 177.300 -0.077 0.000 1.246 54 P CA -0.037 63.034 63.100 -0.048 0.000 0.795 54 P CB 1.061 32.732 31.700 -0.049 0.000 1.006 55 A N 1.837 124.593 122.820 -0.106 0.000 2.425 55 A HA 0.287 4.606 4.320 -0.002 0.000 0.242 55 A C 0.339 177.801 177.584 -0.203 0.000 1.077 55 A CA 0.081 52.004 52.037 -0.190 0.000 0.781 55 A CB -0.478 18.402 19.000 -0.199 0.000 1.020 55 A HN 0.660 nan 8.150 nan 0.000 0.494 56 N N -0.029 118.492 118.700 -0.298 0.000 2.519 56 N HA 0.406 5.145 4.740 -0.002 0.000 0.291 56 N C 0.355 175.608 175.510 -0.428 0.000 1.107 56 N CA 0.198 53.086 53.050 -0.269 0.000 0.904 56 N CB 1.852 40.240 38.487 -0.165 0.000 1.500 56 N HN 0.589 nan 8.380 nan 0.000 0.510 57 A N 1.973 124.548 122.820 -0.408 0.000 2.019 57 A HA -0.071 4.248 4.320 -0.002 0.000 0.219 57 A C 1.266 178.744 177.584 -0.176 0.000 1.164 57 A CA 0.849 52.643 52.037 -0.406 0.000 0.644 57 A CB -0.143 18.851 19.000 -0.011 0.000 0.805 57 A HN 0.469 nan 8.150 nan 0.000 0.449 58 R N 0.875 121.299 120.500 -0.126 0.000 2.316 58 R HA 0.348 4.686 4.340 -0.002 0.000 0.314 58 R C -3.113 173.141 176.300 -0.077 0.000 1.069 58 R CA -1.644 54.415 56.100 -0.068 0.000 0.959 58 R CB -0.362 29.908 30.300 -0.049 0.000 0.987 58 R HN 0.274 nan 8.270 nan 0.000 0.446 59 P HA 0.120 nan 4.420 nan 0.000 0.267 59 P C -0.926 176.361 177.300 -0.022 0.000 1.205 59 P CA -0.310 62.774 63.100 -0.027 0.000 0.765 59 P CB 0.506 32.208 31.700 0.003 0.000 0.828 60 L N 2.791 124.002 121.223 -0.020 0.000 2.307 60 L HA 0.268 4.607 4.340 -0.002 0.000 0.284 60 L C 0.429 177.300 176.870 0.002 0.000 1.023 60 L CA 0.004 54.837 54.840 -0.012 0.000 0.810 60 L CB 0.835 42.884 42.059 -0.018 0.000 1.231 60 L HN 0.362 nan 8.230 nan 0.000 0.423 61 E N 3.433 123.634 120.200 0.003 0.000 2.365 61 E HA -0.184 4.165 4.350 -0.002 0.000 0.237 61 E C 1.175 177.785 176.600 0.018 0.000 1.238 61 E CA 1.526 57.932 56.400 0.010 0.000 0.718 61 E CB -2.018 27.687 29.700 0.009 0.000 1.218 61 E HN 1.835 nan 8.360 nan 0.000 0.387 62 G N -3.008 105.803 108.800 0.018 0.000 2.157 62 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.248 62 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.248 62 G C 0.282 175.207 174.900 0.041 0.000 0.979 62 G CA 0.046 45.162 45.100 0.027 0.000 0.650 62 G HN 1.170 nan 8.290 nan 0.000 0.529 63 V N 0.587 120.527 119.914 0.042 0.000 2.656 63 V HA 0.769 4.888 4.120 -0.002 0.000 0.307 63 V C 0.258 176.375 176.094 0.037 0.000 1.051 63 V CA -0.376 61.967 62.300 0.072 0.000 0.893 63 V CB 1.949 33.833 31.823 0.102 0.000 0.999 63 V HN 0.308 nan 8.190 nan 0.000 0.426 64 S N 2.311 118.030 115.700 0.032 0.000 2.638 64 S HA 0.857 5.326 4.470 -0.002 0.000 0.298 64 S C -0.204 174.233 174.600 -0.271 0.000 1.111 64 S CA -0.596 57.515 58.200 -0.148 0.000 1.027 64 S CB 1.874 65.017 63.200 -0.095 0.000 1.064 64 S HN 1.026 nan 8.310 nan 0.000 0.525 65 S N 0.813 116.097 115.700 -0.692 0.000 2.564 65 S HA 0.861 5.330 4.470 -0.002 0.000 0.274 65 S C -1.575 172.365 174.600 -1.100 0.000 1.124 65 S CA -0.794 56.952 58.200 -0.757 0.000 0.869 65 S CB 0.826 63.607 63.200 -0.697 0.000 1.105 65 S HN 0.451 nan 8.310 nan 0.000 0.472 66 F N 0.179 119.992 119.950 -0.229 0.000 2.588 66 F HA 0.450 4.977 4.527 -0.000 0.000 0.314 66 F C -0.697 175.036 175.800 -0.112 0.000 1.134 66 F CA -0.739 57.181 58.000 -0.133 0.000 0.961 66 F CB 1.782 40.722 39.000 -0.100 0.000 1.239 66 F HN 0.452 nan 8.300 nan 0.000 0.448 67 D N 1.080 121.526 120.400 0.077 0.000 2.210 67 D HA 0.364 5.003 4.640 -0.002 0.000 0.249 67 D C -1.013 175.369 176.300 0.136 0.000 1.078 67 D CA 0.088 54.122 54.000 0.057 0.000 0.875 67 D CB 1.262 42.067 40.800 0.008 0.000 1.175 67 D HN 0.572 nan 8.370 nan 0.000 0.440 68 H N 0.990 120.031 119.070 -0.050 0.000 3.042 68 H HA 0.357 4.912 4.556 -0.002 0.000 0.345 68 H C -1.076 174.155 175.328 -0.160 0.000 1.052 68 H CA -0.552 55.447 56.048 -0.082 0.000 1.311 68 H CB 0.609 30.329 29.762 -0.070 0.000 1.810 68 H HN 0.222 nan 8.280 nan 0.000 0.505 69 I N 7.298 127.519 120.570 -0.582 0.000 2.416 69 I HA 0.096 4.265 4.170 -0.002 0.000 0.288 69 I C 1.351 176.997 176.117 -0.786 0.000 1.051 69 I CA 0.030 61.021 61.300 -0.514 0.000 1.375 69 I CB 0.929 38.760 38.000 -0.282 0.000 1.407 69 I HN 0.717 nan 8.210 nan 0.000 0.516 70 I N 0.870 121.074 120.570 -0.609 0.000 4.181 70 I HA 0.374 4.543 4.170 -0.002 0.000 0.331 70 I C -0.094 175.846 176.117 -0.294 0.000 1.312 70 I CA 0.220 61.129 61.300 -0.652 0.000 1.146 70 I CB 0.610 37.964 38.000 -1.075 0.000 1.074 70 I HN 0.394 nan 8.210 nan 0.000 0.402 71 D N 1.017 121.291 120.400 -0.210 0.000 2.319 71 D HA 0.125 4.764 4.640 -0.002 0.000 0.237 71 D C 0.599 176.850 176.300 -0.082 0.000 1.353 71 D CA -0.224 53.718 54.000 -0.097 0.000 0.992 71 D CB 1.540 42.305 40.800 -0.059 0.000 1.368 71 D HN -0.029 nan 8.370 nan 0.000 0.564 72 Q N 1.308 121.070 119.800 -0.063 0.000 2.135 72 Q HA -0.144 4.195 4.340 -0.002 0.000 0.204 72 Q C 1.835 177.819 176.000 -0.027 0.000 0.981 72 Q CA 2.160 57.935 55.803 -0.046 0.000 0.856 72 Q CB -0.088 28.633 28.738 -0.028 0.000 0.902 72 Q HN 0.536 nan 8.270 nan 0.000 0.425 73 S N -1.335 114.356 115.700 -0.014 0.000 2.420 73 S HA -0.149 4.320 4.470 -0.002 0.000 0.237 73 S C 1.465 176.061 174.600 -0.007 0.000 1.023 73 S CA 1.372 59.570 58.200 -0.003 0.000 0.991 73 S CB -0.428 62.776 63.200 0.007 0.000 0.792 73 S HN 0.362 nan 8.310 nan 0.000 0.488 74 V N -3.736 116.165 119.914 -0.022 0.000 3.252 74 V HA 0.732 4.851 4.120 -0.002 0.000 0.320 74 V C 1.154 177.217 176.094 -0.051 0.000 1.459 74 V CA -0.117 62.163 62.300 -0.034 0.000 1.095 74 V CB -0.664 31.132 31.823 -0.044 0.000 0.997 74 V HN 0.780 nan 8.190 nan 0.000 0.469 75 G N 1.414 110.185 108.800 -0.048 0.000 2.249 75 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.273 75 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.273 75 G C -0.230 174.623 174.900 -0.078 0.000 1.036 75 G CA 0.558 45.624 45.100 -0.057 0.000 0.824 75 G HN 0.891 nan 8.290 nan 0.000 0.504 76 L N 0.637 121.805 121.223 -0.092 0.000 2.369 76 L HA 0.646 4.985 4.340 -0.002 0.000 0.279 76 L C 0.375 177.153 176.870 -0.153 0.000 1.108 76 L CA -0.239 54.542 54.840 -0.098 0.000 0.852 76 L CB 0.751 42.765 42.059 -0.074 0.000 1.169 76 L HN 0.329 nan 8.230 nan 0.000 0.452 77 E N 3.822 123.949 120.200 -0.122 0.000 2.207 77 E HA 0.648 4.997 4.350 -0.002 0.000 0.270 77 E C -1.324 175.207 176.600 -0.116 0.000 0.927 77 E CA -0.869 55.444 56.400 -0.144 0.000 0.799 77 E CB 1.841 31.488 29.700 -0.090 0.000 1.172 77 E HN 0.539 nan 8.360 nan 0.000 0.404 78 V N 0.894 120.722 119.914 -0.143 0.000 2.960 78 V HA 0.692 4.811 4.120 -0.002 0.000 0.315 78 V C -0.787 175.302 176.094 -0.009 0.000 1.087 78 V CA -1.063 61.195 62.300 -0.071 0.000 0.982 78 V CB 1.833 33.579 31.823 -0.129 0.000 1.039 78 V HN 0.727 nan 8.190 nan 0.000 0.437 79 R N 2.088 122.619 120.500 0.050 0.000 2.437 79 R HA 0.739 5.078 4.340 -0.002 0.000 0.310 79 R C -1.366 174.956 176.300 0.036 0.000 0.955 79 R CA -0.698 55.395 56.100 -0.011 0.000 0.851 79 R CB 1.463 31.720 30.300 -0.072 0.000 1.161 79 R HN 0.876 nan 8.270 nan 0.000 0.446 80 I N 4.995 125.580 120.570 0.025 0.000 2.336 80 I HA 0.285 4.454 4.170 -0.002 0.000 0.292 80 I C -0.944 175.231 176.117 0.096 0.000 0.991 80 I CA -0.684 60.733 61.300 0.195 0.000 1.227 80 I CB 1.030 39.204 38.000 0.291 0.000 1.366 80 I HN 0.542 nan 8.210 nan 0.000 0.466 81 Y N 5.598 126.046 120.300 0.247 0.000 2.393 81 Y HA 0.727 5.276 4.550 -0.002 0.000 0.341 81 Y C -0.021 176.016 175.900 0.227 0.000 0.988 81 Y CA -0.922 57.296 58.100 0.197 0.000 1.078 81 Y CB 1.622 40.153 38.460 0.117 0.000 1.203 81 Y HN 0.513 nan 8.280 nan 0.000 0.453 82 R N 0.688 121.403 120.500 0.357 0.000 2.680 82 R HA 0.905 5.244 4.340 -0.002 0.000 0.269 82 R C -1.435 174.984 176.300 0.198 0.000 1.026 82 R CA -1.324 54.941 56.100 0.275 0.000 0.889 82 R CB 1.287 31.775 30.300 0.313 0.000 1.241 82 R HN 0.686 nan 8.270 nan 0.000 0.463 83 A N 1.155 124.052 122.820 0.128 0.000 2.498 83 A HA 0.574 4.892 4.320 -0.002 0.000 0.239 83 A C -0.066 177.573 177.584 0.091 0.000 1.068 83 A CA 0.570 52.659 52.037 0.087 0.000 0.766 83 A CB 0.139 19.167 19.000 0.046 0.000 1.003 83 A HN 0.993 nan 8.150 nan 0.000 0.497 104 L N 0.615 121.606 121.223 -0.387 0.000 2.362 104 L HA 0.313 4.651 4.340 -0.002 0.000 0.219 104 L C 2.331 179.173 176.870 -0.046 0.000 1.134 104 L CA 3.348 58.072 54.840 -0.194 0.000 0.807 104 L CB -2.335 39.639 42.059 -0.141 0.000 0.927 104 L HN 1.259 nan 8.230 nan 0.000 0.447 105 T N -2.157 112.353 114.554 -0.073 0.000 3.043 105 T HA 0.117 4.466 4.350 -0.002 0.000 0.263 105 T C 0.943 175.652 174.700 0.016 0.000 1.094 105 T CA 0.281 62.363 62.100 -0.029 0.000 1.127 105 T CB -0.484 68.357 68.868 -0.045 0.000 0.905 105 T HN 0.543 nan 8.240 nan 0.000 0.490 106 D N 1.662 122.089 120.400 0.045 0.000 2.474 106 D HA 0.375 5.014 4.640 -0.002 0.000 0.232 106 D C 0.607 176.975 176.300 0.114 0.000 1.177 106 D CA 0.397 54.457 54.000 0.099 0.000 0.876 106 D CB 0.566 41.480 40.800 0.190 0.000 1.208 106 D HN 0.548 nan 8.370 nan 0.000 0.464 107 A N 2.527 125.393 122.820 0.076 0.000 2.445 107 A HA 0.334 4.653 4.320 -0.002 0.000 0.242 107 A C -2.025 175.593 177.584 0.056 0.000 1.075 107 A CA -0.969 51.097 52.037 0.049 0.000 0.777 107 A CB -0.371 18.648 19.000 0.031 0.000 1.013 107 A HN 0.347 nan 8.150 nan 0.000 0.493 108 P HA 0.149 nan 4.420 nan 0.000 0.263 108 P C -0.054 177.267 177.300 0.035 0.000 1.175 108 P CA 0.756 63.862 63.100 0.011 0.000 0.761 108 P CB 0.343 32.030 31.700 -0.022 0.000 0.794 109 A N 3.476 126.346 122.820 0.084 0.000 2.462 109 A HA 0.387 4.706 4.320 -0.002 0.000 0.243 109 A C 1.615 179.235 177.584 0.061 0.000 1.076 109 A CA 0.392 52.490 52.037 0.102 0.000 0.773 109 A CB -0.073 19.066 19.000 0.231 0.000 1.010 109 A HN 0.599 nan 8.150 nan 0.000 0.493 110 A N 1.928 124.774 122.820 0.043 0.000 1.873 110 A HA 0.353 4.672 4.320 -0.002 0.000 0.215 110 A C 1.323 178.922 177.584 0.026 0.000 1.186 110 A CA 1.830 53.881 52.037 0.024 0.000 0.616 110 A CB -0.903 18.108 19.000 0.017 0.000 0.823 110 A HN 1.362 nan 8.150 nan 0.000 0.442 111 E N 1.038 121.267 120.200 0.049 0.000 2.259 111 E HA 0.519 4.868 4.350 -0.002 0.000 0.281 111 E C -2.802 173.850 176.600 0.086 0.000 1.027 111 E CA -2.496 53.935 56.400 0.052 0.000 0.838 111 E CB -0.391 29.339 29.700 0.051 0.000 1.066 111 E HN 0.344 nan 8.360 nan 0.000 0.401 112 P HA 0.234 nan 4.420 nan 0.000 0.264 112 P C -0.684 176.673 177.300 0.094 0.000 1.183 112 P CA 0.303 63.398 63.100 -0.009 0.000 0.763 112 P CB -0.078 31.605 31.700 -0.028 0.000 0.807 113 F N 2.010 121.936 119.950 -0.039 0.000 2.601 113 F HA 0.772 5.297 4.527 -0.003 0.000 0.309 113 F C -3.060 172.740 175.800 0.000 0.000 1.089 113 F CA -3.346 54.634 58.000 -0.032 0.000 0.940 113 F CB 1.059 40.024 39.000 -0.058 0.000 1.273 113 F HN 0.083 nan 8.300 nan 0.000 0.450 114 P HA 0.292 nan 4.420 nan 0.000 0.279 114 P C -1.049 176.363 177.300 0.188 0.000 1.239 114 P CA -0.336 62.840 63.100 0.126 0.000 0.789 114 P CB 2.011 33.703 31.700 -0.014 0.000 0.933 115 V N 4.972 124.978 119.914 0.153 0.000 2.357 115 V HA 0.324 4.443 4.120 -0.002 0.000 0.284 115 V C 0.512 176.754 176.094 0.247 0.000 1.018 115 V CA -0.526 61.895 62.300 0.202 0.000 0.841 115 V CB 1.100 32.998 31.823 0.126 0.000 0.991 115 V HN 0.397 nan 8.190 nan 0.000 0.437 116 I N 6.041 126.746 120.570 0.224 0.000 2.304 116 I HA 0.394 4.563 4.170 -0.002 0.000 0.291 116 I C -0.158 176.092 176.117 0.222 0.000 1.018 116 I CA -0.171 61.261 61.300 0.220 0.000 1.260 116 I CB 1.163 39.241 38.000 0.131 0.000 1.390 116 I HN 0.445 nan 8.210 nan 0.000 0.475 117 I N 6.882 127.562 120.570 0.185 0.000 2.301 117 I HA 0.185 4.354 4.170 -0.002 0.000 0.292 117 I C -0.444 175.633 176.117 -0.066 0.000 1.046 117 I CA -0.200 61.130 61.300 0.049 0.000 1.282 117 I CB 0.454 38.470 38.000 0.028 0.000 1.409 117 I HN 0.414 nan 8.210 nan 0.000 0.484 118 F N 7.936 127.722 119.950 -0.273 0.000 2.469 118 F HA 0.585 5.110 4.527 -0.003 0.000 0.332 118 F C -1.210 174.300 175.800 -0.484 0.000 1.103 118 F CA -0.858 57.016 58.000 -0.210 0.000 0.979 118 F CB 1.026 40.036 39.000 0.017 0.000 1.137 118 F HN 0.129 nan 8.300 nan 0.000 0.463 119 F N 4.985 124.384 119.950 -0.918 0.000 2.427 119 F HA 0.302 4.827 4.527 -0.002 0.000 0.348 119 F C -0.142 174.923 175.800 -1.225 0.000 1.125 119 F CA -0.895 56.666 58.000 -0.732 0.000 0.989 119 F CB 0.642 39.332 39.000 -0.517 0.000 1.165 119 F HN 0.563 nan 8.300 nan 0.000 0.442 120 H N 0.586 119.278 119.070 -0.630 0.000 2.771 120 H HA 0.555 5.110 4.556 -0.002 0.000 0.364 120 H C 0.576 175.583 175.328 -0.534 0.000 1.133 120 H CA -0.537 54.971 56.048 -0.899 0.000 1.423 120 H CB 0.288 29.515 29.762 -0.892 0.000 1.425 120 H HN 0.700 nan 8.280 nan 0.000 0.606 121 G N -0.642 107.929 108.800 -0.381 0.000 2.516 121 G HA2 0.410 4.369 3.960 -0.002 0.000 0.276 121 G HA3 0.410 4.369 3.960 -0.002 0.000 0.276 121 G C 0.695 175.659 174.900 0.106 0.000 1.390 121 G CA -0.761 44.297 45.100 -0.069 0.000 1.050 121 G HN 1.585 nan 8.290 nan 0.000 0.519 122 G N -2.691 106.111 108.800 0.002 0.000 2.164 122 G HA2 0.089 4.048 3.960 -0.002 0.000 0.154 122 G HA3 0.089 4.048 3.960 -0.002 0.000 0.154 122 G C 0.575 175.348 174.900 -0.212 0.000 1.014 122 G CA 0.528 45.628 45.100 0.001 0.000 0.683 122 G HN 1.796 nan 8.290 nan 0.000 0.500 123 S N -1.706 113.753 115.700 -0.402 0.000 3.635 123 S HA -0.281 4.187 4.470 -0.002 0.000 0.328 123 S C 1.218 175.624 174.600 -0.323 0.000 1.135 123 S CA 1.362 59.223 58.200 -0.566 0.000 0.942 123 S CB -1.809 60.797 63.200 -0.989 0.000 0.930 123 S HN 1.805 nan 8.310 nan 0.000 0.512 124 F N -4.462 115.325 119.950 -0.271 0.000 2.619 124 F HA -0.313 4.212 4.527 -0.002 0.000 0.425 124 F C 1.344 177.087 175.800 -0.095 0.000 0.575 124 F CA 1.085 58.964 58.000 -0.201 0.000 1.289 124 F CB -1.565 37.185 39.000 -0.417 0.000 1.859 124 F HN 0.349 nan 8.300 nan 0.000 0.280 125 V N -2.019 117.853 119.914 -0.069 0.000 3.013 125 V HA 0.160 4.279 4.120 -0.002 0.000 0.238 125 V C 1.067 176.839 176.094 -0.537 0.000 1.161 125 V CA 0.896 62.988 62.300 -0.347 0.000 1.170 125 V CB 0.075 31.657 31.823 -0.402 0.000 0.917 125 V HN 0.229 nan 8.190 nan 0.000 0.478 126 H N -0.279 118.639 119.070 -0.253 0.000 2.615 126 H HA 0.676 5.230 4.556 -0.002 0.000 0.346 126 H C 0.292 175.562 175.328 -0.098 0.000 1.200 126 H CA 0.304 56.224 56.048 -0.214 0.000 1.264 126 H CB 1.746 31.286 29.762 -0.369 0.000 1.699 126 H HN 0.284 nan 8.280 nan 0.000 0.567 127 S N -0.133 115.616 115.700 0.081 0.000 3.849 127 S HA -0.144 4.325 4.470 -0.002 0.000 0.654 127 S C -0.199 174.073 174.600 -0.545 0.000 1.808 127 S CA 0.631 58.768 58.200 -0.106 0.000 1.951 127 S CB -0.646 62.571 63.200 0.028 0.000 0.330 127 S HN 0.967 nan 8.310 nan 0.000 1.627 128 S N -0.841 114.440 115.700 -0.699 0.000 2.611 128 S HA 0.742 5.211 4.470 -0.002 0.000 0.268 128 S C 0.601 175.016 174.600 -0.309 0.000 1.156 128 S CA 0.504 58.385 58.200 -0.532 0.000 0.817 128 S CB 1.031 64.132 63.200 -0.165 0.000 1.122 128 S HN 1.980 nan 8.310 nan 0.000 0.466 129 A N 1.519 124.314 122.820 -0.042 0.000 2.070 129 A HA 0.058 4.377 4.320 -0.002 0.000 0.220 129 A C 2.018 179.687 177.584 0.140 0.000 1.159 129 A CA 2.076 54.195 52.037 0.137 0.000 0.656 129 A CB -1.114 17.985 19.000 0.165 0.000 0.800 129 A HN 1.545 nan 8.150 nan 0.000 0.453 130 S N -0.712 115.025 115.700 0.061 0.000 2.558 130 S HA 0.124 4.593 4.470 -0.002 0.000 0.217 130 S C 0.745 175.385 174.600 0.067 0.000 0.975 130 S CA 0.256 58.492 58.200 0.061 0.000 0.912 130 S CB -0.342 62.869 63.200 0.019 0.000 0.776 130 S HN 0.265 nan 8.310 nan 0.000 0.526 131 S N 2.727 118.477 115.700 0.083 0.000 2.546 131 S HA 0.120 4.589 4.470 -0.002 0.000 0.290 131 S C 1.222 175.870 174.600 0.081 0.000 1.290 131 S CA -0.069 58.190 58.200 0.098 0.000 1.069 131 S CB 0.803 64.107 63.200 0.173 0.000 0.846 131 S HN 0.505 nan 8.310 nan 0.000 0.495 132 T N 3.759 118.329 114.554 0.027 0.000 2.720 132 T HA -0.157 4.192 4.350 -0.002 0.000 0.268 132 T C 1.883 176.541 174.700 -0.071 0.000 1.037 132 T CA 1.724 63.816 62.100 -0.014 0.000 1.144 132 T CB -0.546 68.302 68.868 -0.034 0.000 0.864 132 T HN 0.804 nan 8.240 nan 0.000 0.444 133 I N -1.641 118.849 120.570 -0.133 0.000 2.335 133 I HA -0.175 3.994 4.170 -0.002 0.000 0.251 133 I C 2.049 177.923 176.117 -0.406 0.000 1.129 133 I CA 1.679 62.791 61.300 -0.313 0.000 1.402 133 I CB -0.648 37.077 38.000 -0.457 0.000 1.069 133 I HN 0.132 nan 8.210 nan 0.000 0.424 134 Y N 1.167 121.448 120.300 -0.032 0.000 2.436 134 Y HA -0.015 4.533 4.550 -0.002 0.000 0.288 134 Y C 2.255 178.061 175.900 -0.158 0.000 1.112 134 Y CA 1.002 59.066 58.100 -0.061 0.000 1.220 134 Y CB -0.637 37.910 38.460 0.145 0.000 1.073 134 Y HN 0.223 nan 8.280 nan 0.000 0.552 135 D N -0.727 119.723 120.400 0.082 0.000 2.123 135 D HA -0.207 4.431 4.640 -0.002 0.000 0.196 135 D C 2.438 178.675 176.300 -0.105 0.000 0.992 135 D CA 1.691 55.734 54.000 0.071 0.000 0.833 135 D CB -0.026 40.859 40.800 0.142 0.000 0.954 135 D HN 0.139 nan 8.370 nan 0.000 0.455 136 S N -1.022 114.603 115.700 -0.125 0.000 2.356 136 S HA -0.153 4.316 4.470 -0.002 0.000 0.223 136 S C 1.908 176.342 174.600 -0.276 0.000 1.032 136 S CA 1.028 59.130 58.200 -0.164 0.000 1.005 136 S CB -0.501 62.610 63.200 -0.149 0.000 0.867 136 S HN 0.342 nan 8.310 nan 0.000 0.449 137 L N 1.522 122.524 121.223 -0.369 0.000 2.046 137 L HA -0.045 4.293 4.340 -0.002 0.000 0.208 137 L C 2.498 178.809 176.870 -0.932 0.000 1.077 137 L CA 1.971 56.436 54.840 -0.625 0.000 0.747 137 L CB -1.088 40.583 42.059 -0.647 0.000 0.896 137 L HN 0.479 nan 8.230 nan 0.000 0.432 138 C N -0.378 118.405 119.300 -0.861 0.000 2.429 138 C HA -0.121 4.338 4.460 -0.002 0.000 0.277 138 C C 2.732 177.328 174.990 -0.656 0.000 1.262 138 C CA 0.842 59.316 59.018 -0.908 0.000 1.733 138 C CB -1.106 25.867 27.740 -1.278 0.000 2.010 138 C HN 0.524 nan 8.230 nan 0.000 0.483 139 R N 0.682 120.860 120.500 -0.536 0.000 2.096 139 R HA -0.207 4.132 4.340 -0.002 0.000 0.240 139 R C 2.347 178.581 176.300 -0.109 0.000 1.139 139 R CA 1.934 57.915 56.100 -0.198 0.000 0.952 139 R CB -0.414 29.834 30.300 -0.086 0.000 0.854 139 R HN 0.441 nan 8.270 nan 0.000 0.436 140 R N 0.426 120.836 120.500 -0.151 0.000 2.081 140 R HA -0.117 4.222 4.340 -0.002 0.000 0.235 140 R C 1.921 178.280 176.300 0.098 0.000 1.131 140 R CA 1.473 57.551 56.100 -0.037 0.000 0.960 140 R CB -0.456 29.804 30.300 -0.067 0.000 0.856 140 R HN 0.080 nan 8.270 nan 0.000 0.436 141 F N 0.002 119.853 119.950 -0.164 0.000 2.126 141 F HA -0.143 4.383 4.527 -0.002 0.000 0.299 141 F C 2.322 178.068 175.800 -0.090 0.000 1.096 141 F CA 0.860 58.771 58.000 -0.149 0.000 1.255 141 F CB -1.012 37.863 39.000 -0.209 0.000 0.997 141 F HN -0.103 nan 8.300 nan 0.000 0.479 142 V N 0.078 120.062 119.914 0.117 0.000 2.295 142 V HA -0.301 3.818 4.120 -0.002 0.000 0.246 142 V C 2.365 178.500 176.094 0.069 0.000 1.049 142 V CA 1.842 64.198 62.300 0.094 0.000 1.024 142 V CB -0.596 31.290 31.823 0.106 0.000 0.648 142 V HN 0.263 nan 8.190 nan 0.000 0.447 143 K N -0.595 119.841 120.400 0.061 0.000 2.057 143 K HA -0.176 4.143 4.320 -0.002 0.000 0.207 143 K C 2.101 178.727 176.600 0.043 0.000 1.049 143 K CA 1.297 57.613 56.287 0.049 0.000 0.931 143 K CB -0.387 32.142 32.500 0.048 0.000 0.714 143 K HN 0.223 nan 8.250 nan 0.000 0.440 144 L N 1.279 122.532 121.223 0.051 0.000 2.046 144 L HA -0.163 4.175 4.340 -0.002 0.000 0.208 144 L C 2.255 179.117 176.870 -0.013 0.000 1.077 144 L CA 2.003 56.858 54.840 0.025 0.000 0.747 144 L CB -0.572 41.508 42.059 0.035 0.000 0.896 144 L HN 0.187 nan 8.230 nan 0.000 0.432 145 S N -2.560 113.128 115.700 -0.019 0.000 2.503 145 S HA -0.043 4.426 4.470 -0.002 0.000 0.217 145 S C 0.922 175.521 174.600 -0.001 0.000 0.999 145 S CA 0.366 58.536 58.200 -0.050 0.000 0.914 145 S CB -0.115 63.040 63.200 -0.074 0.000 0.782 145 S HN 0.239 nan 8.310 nan 0.000 0.520 146 K N 0.725 121.136 120.400 0.019 0.000 3.071 146 K HA -0.091 4.227 4.320 -0.002 0.000 0.262 146 K C 0.453 177.076 176.600 0.038 0.000 0.977 146 K CA 0.790 57.091 56.287 0.024 0.000 0.721 146 K CB -2.566 29.944 32.500 0.016 0.000 1.293 146 K HN 1.041 nan 8.250 nan 0.000 0.475 147 G N -1.904 106.939 108.800 0.072 0.000 3.183 147 G HA2 0.715 4.673 3.960 -0.002 0.000 0.247 147 G HA3 0.715 4.673 3.960 -0.002 0.000 0.247 147 G C -0.787 174.206 174.900 0.155 0.000 1.211 147 G CA -0.112 45.088 45.100 0.167 0.000 0.835 147 G HN 0.405 nan 8.290 nan 0.000 0.604 148 V N -0.038 120.048 119.914 0.286 0.000 2.555 148 V HA 0.597 4.715 4.120 -0.002 0.000 0.302 148 V C -0.468 175.807 176.094 0.302 0.000 1.038 148 V CA -0.614 61.870 62.300 0.307 0.000 0.887 148 V CB 1.698 33.759 31.823 0.396 0.000 0.991 148 V HN 0.469 nan 8.190 nan 0.000 0.434 149 V N 4.766 124.877 119.914 0.328 0.000 2.459 149 V HA 0.493 4.612 4.120 -0.002 0.000 0.295 149 V C -0.343 175.997 176.094 0.409 0.000 1.029 149 V CA -0.580 61.912 62.300 0.319 0.000 0.874 149 V CB 1.938 33.879 31.823 0.197 0.000 0.985 149 V HN 0.596 nan 8.190 nan 0.000 0.438 150 V N 3.770 123.883 119.914 0.332 0.000 2.326 150 V HA 0.379 4.498 4.120 -0.002 0.000 0.281 150 V C 0.216 176.440 176.094 0.217 0.000 1.015 150 V CA -0.204 62.276 62.300 0.301 0.000 0.823 150 V CB 1.592 33.590 31.823 0.292 0.000 1.009 150 V HN 0.854 nan 8.190 nan 0.000 0.436 151 S N 4.514 120.385 115.700 0.285 0.000 2.438 151 S HA 0.602 5.071 4.470 -0.002 0.000 0.293 151 S C -0.419 174.254 174.600 0.122 0.000 1.141 151 S CA -0.438 57.921 58.200 0.266 0.000 1.080 151 S CB 1.089 64.563 63.200 0.456 0.000 0.978 151 S HN 0.468 nan 8.310 nan 0.000 0.479 152 V N 5.781 125.690 119.914 -0.008 0.000 2.383 152 V HA 0.305 4.424 4.120 -0.002 0.000 0.275 152 V C 0.438 176.615 176.094 0.139 0.000 1.036 152 V CA -0.868 61.448 62.300 0.026 0.000 0.889 152 V CB 1.131 32.936 31.823 -0.030 0.000 0.985 152 V HN 0.855 nan 8.190 nan 0.000 0.459 153 N N 4.413 123.165 118.700 0.086 0.000 3.245 153 N HA 0.164 4.903 4.740 -0.002 0.000 0.296 153 N C -0.293 175.228 175.510 0.017 0.000 1.254 153 N CA -0.366 52.707 53.050 0.039 0.000 1.190 153 N CB -0.384 38.104 38.487 0.001 0.000 1.460 153 N HN 0.653 nan 8.380 nan 0.000 0.538 154 Y N -0.710 119.636 120.300 0.076 0.000 2.457 154 Y HA 0.261 4.810 4.550 -0.002 0.000 0.341 154 Y C 0.653 176.559 175.900 0.010 0.000 1.240 154 Y CA -1.026 57.094 58.100 0.034 0.000 1.437 154 Y CB 0.485 38.960 38.460 0.025 0.000 1.328 154 Y HN 0.019 nan 8.280 nan 0.000 0.588 155 R N 3.019 123.583 120.500 0.107 0.000 2.570 155 R HA 0.219 4.558 4.340 -0.002 0.000 0.277 155 R C -0.384 176.031 176.300 0.192 0.000 1.039 155 R CA -0.072 56.006 56.100 -0.036 0.000 1.065 155 R CB 0.370 30.443 30.300 -0.379 0.000 0.964 155 R HN 0.743 nan 8.270 nan 0.000 0.428 156 R N 1.169 121.791 120.500 0.203 0.000 2.668 156 R HA 0.448 4.787 4.340 -0.002 0.000 0.279 156 R C -0.340 176.093 176.300 0.223 0.000 0.976 156 R CA -0.720 55.501 56.100 0.203 0.000 0.978 156 R CB 1.760 32.079 30.300 0.033 0.000 1.133 156 R HN 0.610 nan 8.270 nan 0.000 0.484 157 A N 2.698 125.633 122.820 0.191 0.000 2.313 157 A HA 0.278 4.597 4.320 -0.002 0.000 0.261 157 A C -1.694 175.869 177.584 -0.035 0.000 1.090 157 A CA -1.203 50.899 52.037 0.109 0.000 0.807 157 A CB -0.065 19.040 19.000 0.174 0.000 1.055 157 A HN 0.598 nan 8.150 nan 0.000 0.492 158 P HA 0.017 nan 4.420 nan 0.000 0.245 158 P C 0.314 177.575 177.300 -0.065 0.000 1.206 158 P CA 0.706 63.774 63.100 -0.053 0.000 0.781 158 P CB 0.236 31.889 31.700 -0.079 0.000 0.994 159 E N -0.376 119.776 120.200 -0.079 0.000 2.106 159 E HA -0.129 4.219 4.350 -0.002 0.000 0.192 159 E C 0.098 176.460 176.600 -0.397 0.000 0.984 159 E CA 1.140 57.396 56.400 -0.239 0.000 0.806 159 E CB -0.738 28.760 29.700 -0.337 0.000 0.750 159 E HN 0.555 nan 8.360 nan 0.000 0.458 160 H N -0.038 119.039 119.070 0.013 0.000 2.762 160 H HA 0.389 4.944 4.556 -0.002 0.000 0.310 160 H C -0.345 174.983 175.328 0.001 0.000 1.004 160 H CA -0.614 55.438 56.048 0.007 0.000 1.267 160 H CB 0.936 30.721 29.762 0.038 0.000 1.437 160 H HN -0.115 nan 8.280 nan 0.000 0.498 161 R N 0.990 121.483 120.500 -0.013 0.000 2.541 161 R HA 0.153 4.492 4.340 -0.002 0.000 0.263 161 R C -0.349 175.729 176.300 -0.370 0.000 1.112 161 R CA -1.029 54.953 56.100 -0.197 0.000 1.170 161 R CB 0.827 31.001 30.300 -0.210 0.000 1.167 161 R HN 0.572 nan 8.270 nan 0.000 0.582 162 Y N 2.854 122.508 120.300 -1.076 0.000 2.987 162 Y HA -0.073 4.476 4.550 -0.002 0.000 0.339 162 Y C -1.656 173.990 175.900 -0.423 0.000 1.272 162 Y CA -0.589 56.903 58.100 -1.014 0.000 1.562 162 Y CB 0.557 38.341 38.460 -1.127 0.000 1.253 162 Y HN 0.391 nan 8.280 nan 0.000 0.604 163 P HA 0.202 nan 4.420 nan 0.000 0.262 163 P C 0.517 177.572 177.300 -0.408 0.000 1.651 163 P CA 0.083 62.563 63.100 -1.033 0.000 1.119 163 P CB -0.315 30.745 31.700 -1.067 0.000 1.552 164 C N 0.350 119.514 119.300 -0.227 0.000 2.413 164 C HA -0.100 4.359 4.460 -0.002 0.000 0.276 164 C C 2.950 177.936 174.990 -0.007 0.000 1.236 164 C CA 1.581 60.561 59.018 -0.063 0.000 1.735 164 C CB -1.650 26.098 27.740 0.013 0.000 2.031 164 C HN 0.352 nan 8.230 nan 0.000 0.474 165 A N -0.555 122.268 122.820 0.006 0.000 1.902 165 A HA -0.168 4.150 4.320 -0.002 0.000 0.217 165 A C 1.903 179.466 177.584 -0.035 0.000 1.181 165 A CA 1.537 53.553 52.037 -0.036 0.000 0.623 165 A CB -0.962 17.921 19.000 -0.195 0.000 0.818 165 A HN 0.757 nan 8.150 nan 0.000 0.443 166 Y N 0.024 120.311 120.300 -0.023 0.000 2.181 166 Y HA -0.232 4.317 4.550 -0.002 0.000 0.288 166 Y C 2.395 178.309 175.900 0.024 0.000 1.146 166 Y CA 0.463 58.536 58.100 -0.045 0.000 1.164 166 Y CB -0.272 38.165 38.460 -0.039 0.000 0.982 166 Y HN 0.269 nan 8.280 nan 0.000 0.515 167 D N 0.395 120.893 120.400 0.163 0.000 2.104 167 D HA -0.173 4.466 4.640 -0.002 0.000 0.194 167 D C 1.573 177.999 176.300 0.210 0.000 0.994 167 D CA 1.530 55.632 54.000 0.170 0.000 0.830 167 D CB -0.459 40.387 40.800 0.076 0.000 0.959 167 D HN 0.354 nan 8.370 nan 0.000 0.452 168 D N -0.127 120.368 120.400 0.158 0.000 2.144 168 D HA -0.081 4.557 4.640 -0.002 0.000 0.199 168 D C 2.148 178.604 176.300 0.261 0.000 0.984 168 D CA 1.267 55.373 54.000 0.176 0.000 0.834 168 D CB -0.608 40.295 40.800 0.172 0.000 0.955 168 D HN 0.280 nan 8.370 nan 0.000 0.465 169 G N 0.121 109.085 108.800 0.274 0.000 2.408 169 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 169 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 169 G C 1.499 176.640 174.900 0.402 0.000 1.150 169 G CA 0.370 45.704 45.100 0.391 0.000 0.776 169 G HN 0.330 nan 8.290 nan 0.000 0.542 170 W N 1.531 122.912 121.300 0.135 0.000 2.355 170 W HA -0.158 4.501 4.660 -0.002 0.000 0.309 170 W C 2.308 178.911 176.519 0.139 0.000 1.206 170 W CA 1.688 59.104 57.345 0.118 0.000 1.284 170 W CB -0.409 29.099 29.460 0.079 0.000 1.145 170 W HN 0.221 nan 8.180 nan 0.000 0.502 171 T N 1.427 116.053 114.554 0.121 0.000 2.653 171 T HA -0.257 4.092 4.350 -0.002 0.000 0.268 171 T C 1.935 176.657 174.700 0.037 0.000 1.035 171 T CA 2.435 64.544 62.100 0.014 0.000 1.154 171 T CB -0.743 68.170 68.868 0.076 0.000 0.862 171 T HN 0.281 nan 8.240 nan 0.000 0.441 172 A N 0.908 123.801 122.820 0.122 0.000 1.929 172 A HA 0.067 4.386 4.320 -0.002 0.000 0.216 172 A C 2.227 179.924 177.584 0.187 0.000 1.176 172 A CA 1.115 53.254 52.037 0.170 0.000 0.628 172 A CB -0.709 18.397 19.000 0.177 0.000 0.816 172 A HN 0.406 nan 8.150 nan 0.000 0.444 173 L N 0.101 121.387 121.223 0.105 0.000 2.012 173 L HA -0.159 4.180 4.340 -0.002 0.000 0.210 173 L C 2.150 178.946 176.870 -0.123 0.000 1.073 173 L CA 2.336 57.183 54.840 0.011 0.000 0.748 173 L CB -0.579 41.475 42.059 -0.008 0.000 0.891 173 L HN 0.347 nan 8.230 nan 0.000 0.431 174 K N -1.677 118.535 120.400 -0.313 0.000 2.097 174 K HA -0.233 4.085 4.320 -0.002 0.000 0.205 174 K C 1.932 178.485 176.600 -0.078 0.000 1.050 174 K CA 1.802 57.901 56.287 -0.313 0.000 0.938 174 K CB -0.530 31.693 32.500 -0.461 0.000 0.718 174 K HN 0.518 nan 8.250 nan 0.000 0.442 175 W N 1.318 122.538 121.300 -0.134 0.000 2.355 175 W HA -0.215 4.445 4.660 0.001 0.000 0.309 175 W C 1.679 178.189 176.519 -0.015 0.000 1.206 175 W CA 1.069 58.385 57.345 -0.049 0.000 1.284 175 W CB -0.273 29.181 29.460 -0.010 0.000 1.145 175 W HN -0.268 nan 8.180 nan 0.000 0.502 176 V N 1.429 121.424 119.914 0.134 0.000 2.295 176 V HA -0.382 3.737 4.120 -0.002 0.000 0.246 176 V C 2.394 178.370 176.094 -0.196 0.000 1.049 176 V CA 2.209 64.479 62.300 -0.050 0.000 1.024 176 V CB -0.840 31.076 31.823 0.156 0.000 0.648 176 V HN 0.205 nan 8.190 nan 0.000 0.447 177 M N 0.532 120.047 119.600 -0.142 0.000 2.279 177 M HA -0.107 4.372 4.480 -0.002 0.000 0.264 177 M C 2.366 178.558 176.300 -0.180 0.000 1.062 177 M CA 2.116 57.326 55.300 -0.150 0.000 1.099 177 M CB -1.350 31.171 32.600 -0.132 0.000 1.394 177 M HN 0.643 nan 8.290 nan 0.000 0.426 178 S N -0.641 114.919 115.700 -0.234 0.000 2.527 178 S HA 0.013 4.482 4.470 -0.002 0.000 0.222 178 S C 0.780 175.218 174.600 -0.271 0.000 0.985 178 S CA -0.046 58.019 58.200 -0.226 0.000 0.921 178 S CB 0.001 63.076 63.200 -0.208 0.000 0.772 178 S HN 0.355 nan 8.310 nan 0.000 0.529 179 Q N 1.873 121.451 119.800 -0.369 0.000 2.294 179 Q HA 0.377 4.716 4.340 -0.002 0.000 0.257 179 Q C -2.045 173.868 176.000 -0.145 0.000 0.955 179 Q CA -2.567 53.046 55.803 -0.316 0.000 0.936 179 Q CB 0.994 29.457 28.738 -0.458 0.000 1.188 179 Q HN 0.157 nan 8.270 nan 0.000 0.420 180 P HA -0.177 nan 4.420 nan 0.000 0.216 180 P C 1.117 178.438 177.300 0.036 0.000 1.153 180 P CA 0.966 64.052 63.100 -0.023 0.000 0.858 180 P CB -0.030 31.668 31.700 -0.004 0.000 0.789 181 F N -0.155 119.762 119.950 -0.054 0.000 2.161 181 F HA -0.200 4.325 4.527 -0.004 0.000 0.300 181 F C 1.849 177.729 175.800 0.134 0.000 1.089 181 F CA 1.594 59.602 58.000 0.013 0.000 1.282 181 F CB -0.586 38.397 39.000 -0.029 0.000 1.010 181 F HN -0.206 nan 8.300 nan 0.000 0.485 182 M N 0.240 119.807 119.600 -0.055 0.000 2.557 182 M HA 0.008 4.487 4.480 -0.002 0.000 0.259 182 M C 0.610 176.756 176.300 -0.256 0.000 1.086 182 M CA 0.799 56.039 55.300 -0.101 0.000 1.096 182 M CB -1.028 31.536 32.600 -0.060 0.000 1.424 182 M HN -0.036 nan 8.290 nan 0.000 0.488 183 R N 0.819 121.199 120.500 -0.200 0.000 2.500 183 R HA 0.408 4.747 4.340 -0.002 0.000 0.275 183 R C 0.252 176.413 176.300 -0.230 0.000 1.051 183 R CA -0.086 55.878 56.100 -0.227 0.000 1.088 183 R CB 1.049 31.269 30.300 -0.134 0.000 1.063 183 R HN 0.230 nan 8.270 nan 0.000 0.511 184 S N -0.203 115.341 115.700 -0.260 0.000 2.611 184 S HA 0.756 5.225 4.470 -0.002 0.000 0.268 184 S C -0.200 174.321 174.600 -0.132 0.000 1.156 184 S CA -0.375 57.717 58.200 -0.180 0.000 0.817 184 S CB 1.616 64.625 63.200 -0.318 0.000 1.122 184 S HN 1.049 nan 8.310 nan 0.000 0.466 185 G N 0.271 109.032 108.800 -0.065 0.000 2.725 185 G HA2 0.246 4.205 3.960 -0.002 0.000 0.220 185 G HA3 0.246 4.205 3.960 -0.002 0.000 0.220 185 G C 0.793 175.666 174.900 -0.044 0.000 1.357 185 G CA 0.157 45.226 45.100 -0.052 0.000 0.866 185 G HN 1.934 nan 8.290 nan 0.000 0.548 186 G N -0.012 108.765 108.800 -0.039 0.000 2.459 186 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.217 186 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.217 186 G C 1.388 176.265 174.900 -0.039 0.000 1.183 186 G CA 1.926 47.007 45.100 -0.033 0.000 0.776 186 G HN 1.496 nan 8.290 nan 0.000 0.552 187 D N 0.803 121.174 120.400 -0.048 0.000 2.371 187 D HA 0.229 4.868 4.640 -0.002 0.000 0.234 187 D C 1.319 177.583 176.300 -0.061 0.000 1.049 187 D CA 0.607 54.576 54.000 -0.051 0.000 0.907 187 D CB -0.729 40.038 40.800 -0.055 0.000 0.891 187 D HN 0.657 nan 8.370 nan 0.000 0.531 188 A N -1.092 121.689 122.820 -0.065 0.000 2.154 188 A HA 0.108 4.427 4.320 -0.002 0.000 0.274 188 A C 0.492 178.019 177.584 -0.094 0.000 1.373 188 A CA 1.402 53.394 52.037 -0.075 0.000 0.751 188 A CB -2.305 16.662 19.000 -0.055 0.000 1.149 188 A HN 0.998 nan 8.150 nan 0.000 0.337 189 Q N -0.596 119.130 119.800 -0.123 0.000 2.423 189 Q HA 0.890 5.228 4.340 -0.002 0.000 0.278 189 Q C -0.067 175.817 176.000 -0.194 0.000 1.097 189 Q CA 0.102 55.823 55.803 -0.136 0.000 0.809 189 Q CB 1.303 29.971 28.738 -0.117 0.000 1.391 189 Q HN 2.497 nan 8.270 nan 0.000 0.428 190 A N 1.379 124.084 122.820 -0.192 0.000 2.522 190 A HA 0.476 4.795 4.320 -0.002 0.000 0.256 190 A C 0.005 177.456 177.584 -0.221 0.000 1.086 190 A CA -0.079 51.818 52.037 -0.233 0.000 0.763 190 A CB -0.192 18.707 19.000 -0.170 0.000 1.024 190 A HN 0.651 nan 8.150 nan 0.000 0.502 191 R N 2.523 122.859 120.500 -0.274 0.000 2.608 191 R HA 0.326 4.664 4.340 -0.002 0.000 0.277 191 R C -0.806 175.425 176.300 -0.115 0.000 1.341 191 R CA -0.150 55.828 56.100 -0.203 0.000 1.199 191 R CB 0.450 30.647 30.300 -0.171 0.000 1.156 191 R HN 0.495 nan 8.270 nan 0.000 0.558 192 V N 4.360 124.175 119.914 -0.165 0.000 2.465 192 V HA 0.317 4.436 4.120 -0.002 0.000 0.279 192 V C -0.135 175.844 176.094 -0.192 0.000 1.045 192 V CA -0.219 62.042 62.300 -0.065 0.000 0.938 192 V CB 0.735 32.526 31.823 -0.053 0.000 0.986 192 V HN 0.444 nan 8.190 nan 0.000 0.467 193 F N 4.479 124.438 119.950 0.015 0.000 2.495 193 F HA 0.605 5.130 4.527 -0.002 0.000 0.327 193 F C -0.005 175.852 175.800 0.095 0.000 1.103 193 F CA -0.667 57.366 58.000 0.054 0.000 0.949 193 F CB 1.616 40.655 39.000 0.065 0.000 1.142 193 F HN 0.196 nan 8.300 nan 0.000 0.457 194 L N 2.652 124.027 121.223 0.253 0.000 2.289 194 L HA 0.617 4.955 4.340 -0.002 0.000 0.285 194 L C -0.030 177.012 176.870 0.287 0.000 1.049 194 L CA -0.357 54.650 54.840 0.279 0.000 0.804 194 L CB 1.679 43.891 42.059 0.255 0.000 1.195 194 L HN 0.602 nan 8.230 nan 0.000 0.428 195 S N 1.373 117.257 115.700 0.307 0.000 2.564 195 S HA 0.946 5.415 4.470 -0.002 0.000 0.274 195 S C -0.743 173.983 174.600 0.210 0.000 1.124 195 S CA -0.201 58.167 58.200 0.280 0.000 0.869 195 S CB 2.074 65.486 63.200 0.353 0.000 1.105 195 S HN 0.871 nan 8.310 nan 0.000 0.472 196 G N 2.131 110.988 108.800 0.094 0.000 2.519 196 G HA2 0.472 4.431 3.960 -0.002 0.000 0.292 196 G HA3 0.472 4.431 3.960 -0.002 0.000 0.292 196 G C -2.235 172.597 174.900 -0.114 0.000 1.507 196 G CA -0.641 44.330 45.100 -0.215 0.000 0.806 196 G HN 0.756 nan 8.290 nan 0.000 0.523 197 D N -0.446 119.861 120.400 -0.155 0.000 2.272 197 D HA 0.734 5.372 4.640 -0.002 0.000 0.247 197 D C 0.837 177.047 176.300 -0.151 0.000 0.990 197 D CA 0.347 54.279 54.000 -0.112 0.000 0.931 197 D CB 1.652 42.429 40.800 -0.038 0.000 1.195 197 D HN 1.263 nan 8.370 nan 0.000 0.477 198 S N 1.422 117.049 115.700 -0.121 0.000 3.736 198 S HA -0.352 4.117 4.470 -0.002 0.000 0.627 198 S C 1.655 176.006 174.600 -0.416 0.000 2.426 198 S CA 2.861 60.941 58.200 -0.199 0.000 4.022 198 S CB -1.883 61.238 63.200 -0.132 0.000 0.237 198 S HN 1.309 nan 8.310 nan 0.000 0.967 199 S N 1.346 116.666 115.700 -0.633 0.000 2.392 199 S HA -0.056 4.413 4.470 -0.002 0.000 0.232 199 S C 2.247 176.311 174.600 -0.894 0.000 1.041 199 S CA 2.249 59.751 58.200 -1.164 0.000 1.026 199 S CB -1.853 60.226 63.200 -1.868 0.000 0.845 199 S HN 1.806 nan 8.310 nan 0.000 0.465 200 G N 1.328 109.752 108.800 -0.627 0.000 2.450 200 G HA2 0.083 4.042 3.960 -0.002 0.000 0.220 200 G HA3 0.083 4.042 3.960 -0.002 0.000 0.220 200 G C 1.390 176.075 174.900 -0.359 0.000 1.130 200 G CA 0.678 45.475 45.100 -0.505 0.000 0.760 200 G HN 0.687 nan 8.290 nan 0.000 0.557 201 G N 0.715 109.326 108.800 -0.315 0.000 2.402 201 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.216 201 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.216 201 G C 1.703 176.459 174.900 -0.241 0.000 1.162 201 G CA 1.037 46.006 45.100 -0.217 0.000 0.777 201 G HN 0.460 nan 8.290 nan 0.000 0.539 202 N N 1.007 119.484 118.700 -0.372 0.000 2.069 202 N HA -0.120 4.618 4.740 -0.002 0.000 0.191 202 N C 2.329 177.878 175.510 0.066 0.000 1.031 202 N CA 1.383 54.317 53.050 -0.193 0.000 0.852 202 N CB -0.244 38.212 38.487 -0.051 0.000 1.018 202 N HN 0.387 nan 8.380 nan 0.000 0.423 203 I N 1.270 121.772 120.570 -0.112 0.000 2.163 203 I HA -0.252 3.917 4.170 -0.002 0.000 0.243 203 I C 2.592 178.471 176.117 -0.397 0.000 1.085 203 I CA 1.198 62.355 61.300 -0.238 0.000 1.347 203 I CB -0.454 37.091 38.000 -0.757 0.000 1.044 203 I HN 0.137 nan 8.210 nan 0.000 0.408 204 A N 0.399 123.003 122.820 -0.359 0.000 1.917 204 A HA -0.345 3.974 4.320 -0.002 0.000 0.219 204 A C 2.203 179.787 177.584 -0.001 0.000 1.182 204 A CA 2.446 54.418 52.037 -0.108 0.000 0.633 204 A CB -1.175 17.887 19.000 0.103 0.000 0.819 204 A HN 0.620 nan 8.150 nan 0.000 0.448 205 H N -1.169 117.883 119.070 -0.029 0.000 2.319 205 H HA -0.189 4.366 4.556 -0.002 0.000 0.299 205 H C 2.031 177.318 175.328 -0.067 0.000 1.092 205 H CA 2.302 58.383 56.048 0.055 0.000 1.302 205 H CB -0.272 29.538 29.762 0.080 0.000 1.373 205 H HN 0.609 nan 8.280 nan 0.000 0.497 206 H N -0.800 118.138 119.070 -0.220 0.000 2.395 206 H HA -0.039 4.515 4.556 -0.002 0.000 0.299 206 H C 2.560 177.709 175.328 -0.299 0.000 1.070 206 H CA 1.317 57.112 56.048 -0.422 0.000 1.356 206 H CB -0.029 29.218 29.762 -0.858 0.000 1.401 206 H HN 0.297 nan 8.280 nan 0.000 0.524 207 V N 1.181 121.039 119.914 -0.095 0.000 2.343 207 V HA -0.223 3.896 4.120 -0.002 0.000 0.247 207 V C 2.813 178.949 176.094 0.069 0.000 1.051 207 V CA 1.464 63.792 62.300 0.047 0.000 1.036 207 V CB -0.943 30.940 31.823 0.100 0.000 0.654 207 V HN 0.432 nan 8.190 nan 0.000 0.451 208 A N -0.185 122.631 122.820 -0.007 0.000 1.902 208 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 208 A C 2.397 180.014 177.584 0.055 0.000 1.181 208 A CA 2.047 54.052 52.037 -0.053 0.000 0.623 208 A CB -0.644 18.218 19.000 -0.230 0.000 0.818 208 A HN 0.337 nan 8.150 nan 0.000 0.443 209 V N -0.031 119.921 119.914 0.064 0.000 2.295 209 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 209 V C 2.646 178.719 176.094 -0.036 0.000 1.049 209 V CA 2.351 64.673 62.300 0.037 0.000 1.024 209 V CB -0.807 30.901 31.823 -0.192 0.000 0.648 209 V HN 0.690 nan 8.190 nan 0.000 0.447 210 R N 0.242 120.663 120.500 -0.131 0.000 2.105 210 R HA -0.175 4.164 4.340 -0.002 0.000 0.239 210 R C 2.270 178.416 176.300 -0.256 0.000 1.135 210 R CA 1.691 57.602 56.100 -0.314 0.000 0.967 210 R CB -0.492 29.457 30.300 -0.586 0.000 0.861 210 R HN 0.490 nan 8.270 nan 0.000 0.442 211 A N 0.572 123.406 122.820 0.023 0.000 1.908 211 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 211 A C 2.360 180.009 177.584 0.108 0.000 1.181 211 A CA 1.766 53.940 52.037 0.228 0.000 0.627 211 A CB -0.862 18.275 19.000 0.229 0.000 0.818 211 A HN 0.548 nan 8.150 nan 0.000 0.445 212 A N -0.263 122.602 122.820 0.076 0.000 1.898 212 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 212 A C 1.765 179.383 177.584 0.057 0.000 1.181 212 A CA 1.760 53.850 52.037 0.088 0.000 0.620 212 A CB -0.553 18.555 19.000 0.180 0.000 0.819 212 A HN 0.440 nan 8.150 nan 0.000 0.442 213 D N 0.115 120.525 120.400 0.016 0.000 2.182 213 D HA -0.112 4.527 4.640 -0.002 0.000 0.201 213 D C 1.398 177.697 176.300 -0.003 0.000 0.986 213 D CA 1.249 55.242 54.000 -0.013 0.000 0.847 213 D CB -0.189 40.571 40.800 -0.066 0.000 0.942 213 D HN 0.657 nan 8.370 nan 0.000 0.467 214 E N -0.593 119.616 120.200 0.015 0.000 2.463 214 E HA 0.250 4.598 4.350 -0.002 0.000 0.193 214 E C 1.035 177.695 176.600 0.101 0.000 1.041 214 E CA 0.210 56.654 56.400 0.073 0.000 0.879 214 E CB 0.747 30.535 29.700 0.147 0.000 0.997 214 E HN 0.180 nan 8.360 nan 0.000 0.478 215 G N 1.804 110.651 108.800 0.078 0.000 2.179 215 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.257 215 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.257 215 G C 0.370 175.309 174.900 0.065 0.000 1.010 215 G CA 0.275 45.412 45.100 0.062 0.000 0.736 215 G HN 0.192 nan 8.290 nan 0.000 0.513 216 V N 0.764 120.740 119.914 0.104 0.000 2.488 216 V HA 0.462 4.580 4.120 -0.002 0.000 0.277 216 V C 0.942 177.054 176.094 0.031 0.000 1.046 216 V CA 0.054 62.406 62.300 0.087 0.000 0.986 216 V CB 1.440 33.370 31.823 0.178 0.000 0.989 216 V HN 0.468 nan 8.190 nan 0.000 0.475 217 K N 5.330 125.717 120.400 -0.021 0.000 2.312 217 K HA 0.412 4.731 4.320 -0.002 0.000 0.287 217 K C -0.796 175.738 176.600 -0.110 0.000 1.062 217 K CA -0.327 55.919 56.287 -0.068 0.000 0.934 217 K CB 0.864 33.313 32.500 -0.085 0.000 1.027 217 K HN 0.538 nan 8.250 nan 0.000 0.478 218 V N 5.598 125.422 119.914 -0.150 0.000 2.417 218 V HA 0.222 4.341 4.120 -0.002 0.000 0.291 218 V C 1.271 177.159 176.094 -0.344 0.000 1.024 218 V CA -0.829 61.337 62.300 -0.223 0.000 0.861 218 V CB 1.184 32.892 31.823 -0.191 0.000 0.985 218 V HN 1.126 nan 8.190 nan 0.000 0.436 219 C N 3.327 122.295 119.300 -0.552 0.000 2.450 219 C HA 0.401 4.860 4.460 -0.002 0.000 0.279 219 C C 1.280 175.804 174.990 -0.776 0.000 1.335 219 C CA 0.687 59.244 59.018 -0.768 0.000 1.749 219 C CB -0.997 26.037 27.740 -1.177 0.000 1.963 219 C HN 1.044 nan 8.230 nan 0.000 0.501 220 G N -0.262 108.134 108.800 -0.673 0.000 2.556 220 G HA2 0.403 4.362 3.960 -0.002 0.000 0.294 220 G HA3 0.403 4.362 3.960 -0.002 0.000 0.294 220 G C -1.986 173.047 174.900 0.221 0.000 1.516 220 G CA -0.496 44.596 45.100 -0.013 0.000 0.824 220 G HN 0.070 nan 8.290 nan 0.000 0.535 221 N N -0.326 118.547 118.700 0.288 0.000 2.405 221 N HA 0.657 5.396 4.740 -0.002 0.000 0.299 221 N C -0.713 174.908 175.510 0.184 0.000 1.075 221 N CA -0.437 52.741 53.050 0.214 0.000 0.884 221 N CB 2.082 40.642 38.487 0.122 0.000 1.194 221 N HN 0.417 nan 8.380 nan 0.000 0.491 222 I N 2.433 123.091 120.570 0.148 0.000 2.420 222 I HA 0.303 4.472 4.170 -0.002 0.000 0.282 222 I C -0.669 175.470 176.117 0.036 0.000 1.019 222 I CA -0.398 60.902 61.300 -0.000 0.000 1.130 222 I CB 1.146 39.129 38.000 -0.029 0.000 1.262 222 I HN 0.163 nan 8.210 nan 0.000 0.454 223 L N 7.233 128.465 121.223 0.016 0.000 2.305 223 L HA 0.548 4.887 4.340 -0.002 0.000 0.284 223 L C -0.907 175.958 176.870 -0.008 0.000 1.013 223 L CA -0.764 54.093 54.840 0.028 0.000 0.819 223 L CB 1.610 43.719 42.059 0.083 0.000 1.227 223 L HN 0.442 nan 8.230 nan 0.000 0.417 224 L N 4.560 125.744 121.223 -0.065 0.000 2.294 224 L HA 0.401 4.740 4.340 -0.002 0.000 0.283 224 L C 0.210 177.054 176.870 -0.043 0.000 1.015 224 L CA -0.347 54.422 54.840 -0.119 0.000 0.831 224 L CB 0.905 42.679 42.059 -0.474 0.000 1.217 224 L HN 0.507 nan 8.230 nan 0.000 0.420 225 N N 1.812 120.563 118.700 0.083 0.000 2.714 225 N HA -0.204 4.535 4.740 -0.002 0.000 0.252 225 N C 0.172 175.676 175.510 -0.009 0.000 1.014 225 N CA 0.962 54.078 53.050 0.109 0.000 0.735 225 N CB -0.532 38.084 38.487 0.215 0.000 0.924 225 N HN 0.817 nan 8.380 nan 0.000 0.540 226 A N 0.297 123.071 122.820 -0.078 0.000 2.565 226 A HA 0.120 4.439 4.320 -0.002 0.000 0.237 226 A C 1.011 178.334 177.584 -0.435 0.000 1.053 226 A CA 0.190 52.042 52.037 -0.308 0.000 0.755 226 A CB 0.216 19.010 19.000 -0.343 0.000 0.980 226 A HN 0.477 nan 8.150 nan 0.000 0.506 227 M N 3.517 122.784 119.600 -0.556 0.000 2.077 227 M HA 0.601 5.080 4.480 -0.002 0.000 0.348 227 M C -1.716 174.407 176.300 -0.295 0.000 1.252 227 M CA 0.207 55.337 55.300 -0.283 0.000 1.096 227 M CB -0.356 32.086 32.600 -0.264 0.000 1.568 227 M HN 0.600 nan 8.290 nan 0.000 0.456 228 F N 2.297 122.488 119.950 0.402 0.000 2.620 228 F HA 0.908 5.434 4.527 -0.002 0.000 0.320 228 F C 0.479 176.439 175.800 0.267 0.000 1.069 228 F CA -0.737 57.452 58.000 0.315 0.000 0.953 228 F CB 2.271 41.307 39.000 0.060 0.000 1.322 228 F HN 0.608 nan 8.300 nan 0.000 0.479 229 G N -0.741 108.105 108.800 0.076 0.000 2.721 229 G HA2 0.695 4.653 3.960 -0.002 0.000 0.296 229 G HA3 0.695 4.653 3.960 -0.002 0.000 0.296 229 G C -1.463 173.318 174.900 -0.197 0.000 1.383 229 G CA -0.511 44.492 45.100 -0.161 0.000 0.788 229 G HN 1.045 nan 8.290 nan 0.000 0.500 230 G N -2.170 106.526 108.800 -0.173 0.000 2.489 230 G HA2 0.567 4.525 3.960 -0.002 0.000 0.291 230 G HA3 0.567 4.525 3.960 -0.002 0.000 0.291 230 G C 0.668 175.527 174.900 -0.069 0.000 1.487 230 G CA 1.077 46.112 45.100 -0.109 0.000 0.795 230 G HN 1.350 nan 8.290 nan 0.000 0.513 231 T N -1.560 112.963 114.554 -0.052 0.000 2.777 231 T HA 0.047 4.396 4.350 -0.002 0.000 0.266 231 T C 0.706 175.409 174.700 0.004 0.000 1.040 231 T CA 1.176 63.262 62.100 -0.024 0.000 1.141 231 T CB -0.112 68.742 68.868 -0.023 0.000 0.868 231 T HN 0.392 nan 8.240 nan 0.000 0.444 232 E N 1.712 121.916 120.200 0.007 0.000 2.349 232 E HA 0.349 4.697 4.350 -0.002 0.000 0.262 232 E C 0.041 176.665 176.600 0.038 0.000 1.088 232 E CA -0.497 55.916 56.400 0.022 0.000 0.899 232 E CB 0.620 30.331 29.700 0.019 0.000 1.044 232 E HN 0.264 nan 8.360 nan 0.000 0.420 233 R N 0.685 121.214 120.500 0.049 0.000 2.459 233 R HA 0.266 4.605 4.340 -0.002 0.000 0.281 233 R C 0.471 176.807 176.300 0.060 0.000 1.050 233 R CA -0.366 55.772 56.100 0.064 0.000 1.055 233 R CB 0.057 30.399 30.300 0.069 0.000 1.045 233 R HN 0.619 nan 8.270 nan 0.000 0.495 234 T N -2.503 112.095 114.554 0.073 0.000 2.881 234 T HA 0.129 4.478 4.350 -0.002 0.000 0.278 234 T C 1.168 175.908 174.700 0.068 0.000 0.982 234 T CA -0.781 61.360 62.100 0.068 0.000 0.989 234 T CB 1.475 70.391 68.868 0.080 0.000 1.058 234 T HN 0.506 nan 8.240 nan 0.000 0.529 235 E N 0.671 120.907 120.200 0.060 0.000 2.070 235 E HA -0.213 4.135 4.350 -0.002 0.000 0.197 235 E C 2.268 178.911 176.600 0.070 0.000 1.004 235 E CA 2.140 58.575 56.400 0.059 0.000 0.805 235 E CB -0.562 29.168 29.700 0.050 0.000 0.744 235 E HN 0.826 nan 8.360 nan 0.000 0.451 236 S N 0.196 115.943 115.700 0.079 0.000 2.382 236 S HA -0.166 4.303 4.470 -0.002 0.000 0.228 236 S C 1.883 176.547 174.600 0.105 0.000 1.027 236 S CA 1.311 59.566 58.200 0.092 0.000 0.991 236 S CB -0.362 62.895 63.200 0.096 0.000 0.823 236 S HN 0.286 nan 8.310 nan 0.000 0.469 237 E N 1.396 121.660 120.200 0.108 0.000 2.051 237 E HA -0.117 4.231 4.350 -0.002 0.000 0.192 237 E C 2.567 179.230 176.600 0.104 0.000 0.991 237 E CA 1.284 57.755 56.400 0.119 0.000 0.799 237 E CB -0.144 29.630 29.700 0.124 0.000 0.748 237 E HN 0.559 nan 8.360 nan 0.000 0.449 238 R N 0.346 120.899 120.500 0.087 0.000 2.075 238 R HA -0.101 4.238 4.340 -0.002 0.000 0.232 238 R C 2.529 178.871 176.300 0.071 0.000 1.126 238 R CA 1.315 57.459 56.100 0.074 0.000 0.963 238 R CB -0.300 30.036 30.300 0.061 0.000 0.858 238 R HN 0.069 nan 8.270 nan 0.000 0.435 239 R N 1.068 121.613 120.500 0.074 0.000 2.075 239 R HA -0.068 4.271 4.340 -0.002 0.000 0.232 239 R C 1.730 178.082 176.300 0.087 0.000 1.126 239 R CA 1.294 57.438 56.100 0.074 0.000 0.963 239 R CB -0.043 30.302 30.300 0.075 0.000 0.858 239 R HN 0.189 nan 8.270 nan 0.000 0.435 240 L N 0.695 121.985 121.223 0.110 0.000 2.585 240 L HA 0.117 4.456 4.340 -0.002 0.000 0.226 240 L C 0.170 177.110 176.870 0.117 0.000 1.113 240 L CA -0.434 54.493 54.840 0.145 0.000 0.876 240 L CB -0.001 42.174 42.059 0.194 0.000 1.072 240 L HN 0.163 nan 8.230 nan 0.000 0.468 241 D N 1.156 121.616 120.400 0.100 0.000 2.581 241 D HA 0.060 4.699 4.640 -0.002 0.000 0.238 241 D C 1.361 177.694 176.300 0.055 0.000 1.145 241 D CA 1.473 55.528 54.000 0.092 0.000 0.866 241 D CB 0.648 41.501 40.800 0.088 0.000 1.151 241 D HN 0.337 nan 8.370 nan 0.000 0.500 242 G N 4.273 113.106 108.800 0.056 0.000 2.205 242 G HA2 -0.351 3.607 3.960 -0.002 0.000 0.261 242 G HA3 -0.351 3.607 3.960 -0.002 0.000 0.261 242 G C 1.268 176.123 174.900 -0.076 0.000 0.980 242 G CA 0.675 45.782 45.100 0.013 0.000 0.632 242 G HN 0.578 nan 8.290 nan 0.000 0.533 243 K N -0.998 119.320 120.400 -0.138 0.000 2.262 243 K HA 0.185 4.504 4.320 -0.002 0.000 0.200 243 K C 0.186 176.277 176.600 -0.847 0.000 1.049 243 K CA 0.860 56.885 56.287 -0.436 0.000 0.979 243 K CB 0.403 32.638 32.500 -0.442 0.000 0.773 243 K HN 0.510 nan 8.250 nan 0.000 0.474 244 Y N -0.011 120.189 120.300 -0.166 0.000 2.490 244 Y HA 0.172 4.721 4.550 -0.002 0.000 0.346 244 Y C -0.217 175.479 175.900 -0.340 0.000 1.023 244 Y CA -0.796 57.046 58.100 -0.430 0.000 1.142 244 Y CB -0.056 38.288 38.460 -0.194 0.000 1.126 244 Y HN 0.015 nan 8.280 nan 0.000 0.647 245 F N -2.811 117.199 119.950 0.100 0.000 2.528 245 F HA -0.355 4.171 4.527 -0.002 0.000 0.684 245 F C 0.323 176.160 175.800 0.062 0.000 0.489 245 F CA 0.468 58.487 58.000 0.032 0.000 0.863 245 F CB -1.148 37.852 39.000 -0.000 0.000 1.704 245 F HN -0.063 nan 8.300 nan 0.000 0.265 246 V N 1.742 121.819 119.914 0.272 0.000 2.546 246 V HA 0.520 4.638 4.120 -0.002 0.000 0.284 246 V C 0.474 176.676 176.094 0.180 0.000 1.050 246 V CA 0.270 62.706 62.300 0.226 0.000 0.981 246 V CB 1.450 33.410 31.823 0.228 0.000 0.990 246 V HN 0.363 nan 8.190 nan 0.000 0.474 247 T N 1.579 116.244 114.554 0.185 0.000 2.912 247 T HA 0.589 4.938 4.350 -0.002 0.000 0.288 247 T C 0.781 175.592 174.700 0.186 0.000 1.030 247 T CA -0.758 61.438 62.100 0.159 0.000 1.020 247 T CB 1.485 70.434 68.868 0.134 0.000 1.056 247 T HN 0.275 nan 8.240 nan 0.000 0.480 248 L N 0.959 122.283 121.223 0.167 0.000 2.131 248 L HA -0.101 4.238 4.340 -0.002 0.000 0.210 248 L C 3.103 180.092 176.870 0.199 0.000 1.092 248 L CA 1.454 56.407 54.840 0.187 0.000 0.759 248 L CB -0.431 41.720 42.059 0.154 0.000 0.903 248 L HN 0.865 nan 8.230 nan 0.000 0.435 249 Q N 0.688 120.589 119.800 0.168 0.000 2.084 249 Q HA -0.266 4.072 4.340 -0.002 0.000 0.202 249 Q C 1.740 177.861 176.000 0.203 0.000 0.978 249 Q CA 2.217 58.120 55.803 0.167 0.000 0.844 249 Q CB 0.005 28.818 28.738 0.126 0.000 0.898 249 Q HN 0.707 nan 8.270 nan 0.000 0.426 250 D N -0.627 119.895 120.400 0.202 0.000 2.149 250 D HA -0.192 4.447 4.640 -0.002 0.000 0.201 250 D C 1.696 178.219 176.300 0.371 0.000 0.972 250 D CA 0.746 54.883 54.000 0.227 0.000 0.835 250 D CB -0.144 40.818 40.800 0.270 0.000 0.966 250 D HN 0.092 nan 8.370 nan 0.000 0.476 251 R N 0.743 121.473 120.500 0.384 0.000 2.083 251 R HA -0.113 4.226 4.340 -0.002 0.000 0.237 251 R C 1.651 178.225 176.300 0.456 0.000 1.137 251 R CA 1.503 57.859 56.100 0.427 0.000 0.951 251 R CB -0.980 29.559 30.300 0.398 0.000 0.851 251 R HN 0.382 nan 8.270 nan 0.000 0.434 252 D N -0.427 120.204 120.400 0.385 0.000 2.123 252 D HA -0.192 4.447 4.640 -0.002 0.000 0.196 252 D C 1.675 178.150 176.300 0.291 0.000 0.992 252 D CA 0.837 55.045 54.000 0.346 0.000 0.833 252 D CB -0.439 40.504 40.800 0.238 0.000 0.954 252 D HN 0.291 nan 8.370 nan 0.000 0.455 253 W N 0.444 121.771 121.300 0.045 0.000 2.335 253 W HA -0.258 4.401 4.660 -0.002 0.000 0.311 253 W C 2.109 178.543 176.519 -0.141 0.000 1.213 253 W CA 1.506 58.789 57.345 -0.103 0.000 1.274 253 W CB -0.544 28.757 29.460 -0.265 0.000 1.148 253 W HN 0.030 nan 8.180 nan 0.000 0.498 254 Y N -1.609 118.936 120.300 0.409 0.000 2.200 254 Y HA -0.244 4.305 4.550 -0.002 0.000 0.290 254 Y C 2.218 178.112 175.900 -0.010 0.000 1.137 254 Y CA 1.688 59.903 58.100 0.191 0.000 1.163 254 Y CB -1.109 37.402 38.460 0.085 0.000 0.988 254 Y HN -0.072 nan 8.280 nan 0.000 0.518 255 W N 0.516 121.970 121.300 0.258 0.000 2.358 255 W HA -0.193 4.466 4.660 -0.002 0.000 0.303 255 W C 2.559 179.055 176.519 -0.039 0.000 1.208 255 W CA 1.287 58.699 57.345 0.113 0.000 1.274 255 W CB -0.239 29.288 29.460 0.112 0.000 1.138 255 W HN -0.096 nan 8.180 nan 0.000 0.515 256 K N 0.466 120.934 120.400 0.114 0.000 2.097 256 K HA -0.180 4.138 4.320 -0.002 0.000 0.206 256 K C 2.126 178.592 176.600 -0.224 0.000 1.049 256 K CA 1.583 57.811 56.287 -0.098 0.000 0.933 256 K CB -0.336 32.044 32.500 -0.199 0.000 0.717 256 K HN 0.087 nan 8.250 nan 0.000 0.442 257 A N -0.226 122.402 122.820 -0.319 0.000 1.969 257 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 257 A C 1.954 179.458 177.584 -0.132 0.000 1.169 257 A CA 1.208 53.036 52.037 -0.348 0.000 0.635 257 A CB -0.553 18.168 19.000 -0.465 0.000 0.810 257 A HN 0.568 nan 8.150 nan 0.000 0.445 258 Y N -0.203 119.970 120.300 -0.213 0.000 2.389 258 Y HA 0.373 4.921 4.550 -0.002 0.000 0.292 258 Y C 0.688 176.432 175.900 -0.260 0.000 1.117 258 Y CA -0.370 57.554 58.100 -0.293 0.000 1.195 258 Y CB -0.097 37.979 38.460 -0.640 0.000 1.076 258 Y HN 0.115 nan 8.280 nan 0.000 0.548 259 L N 2.354 123.389 121.223 -0.313 0.000 2.464 259 L HA 0.217 4.555 4.340 -0.002 0.000 0.264 259 L C -1.974 174.666 176.870 -0.384 0.000 1.199 259 L CA -2.006 52.554 54.840 -0.467 0.000 0.818 259 L CB 0.021 41.907 42.059 -0.288 0.000 1.102 259 L HN 0.006 nan 8.230 nan 0.000 0.473 260 P HA -0.030 nan 4.420 nan 0.000 0.267 260 P C 0.047 177.251 177.300 -0.161 0.000 1.201 260 P CA 0.109 63.080 63.100 -0.216 0.000 0.775 260 P CB 0.521 32.130 31.700 -0.151 0.000 0.854 261 E N 1.182 121.311 120.200 -0.119 0.000 2.160 261 E HA -0.225 4.124 4.350 -0.002 0.000 0.195 261 E C 1.061 177.615 176.600 -0.076 0.000 0.991 261 E CA 1.651 57.992 56.400 -0.098 0.000 0.810 261 E CB -0.247 29.405 29.700 -0.080 0.000 0.742 261 E HN 0.597 nan 8.360 nan 0.000 0.466 262 D N -0.495 119.867 120.400 -0.062 0.000 2.328 262 D HA 0.078 4.717 4.640 -0.002 0.000 0.226 262 D C 0.224 176.501 176.300 -0.039 0.000 1.066 262 D CA 0.085 54.059 54.000 -0.044 0.000 0.861 262 D CB 0.011 40.793 40.800 -0.030 0.000 0.912 262 D HN 0.089 nan 8.370 nan 0.000 0.521 263 A N 0.398 123.184 122.820 -0.056 0.000 2.269 263 A HA 0.617 4.936 4.320 -0.002 0.000 0.327 263 A C -0.222 177.336 177.584 -0.044 0.000 1.112 263 A CA -0.455 51.561 52.037 -0.035 0.000 0.865 263 A CB 1.024 19.993 19.000 -0.051 0.000 1.227 263 A HN 0.266 nan 8.150 nan 0.000 0.498 264 D N -1.575 118.808 120.400 -0.029 0.000 2.727 264 D HA 0.331 4.970 4.640 -0.002 0.000 0.264 264 D C 0.305 176.567 176.300 -0.063 0.000 1.101 264 D CA -0.713 53.263 54.000 -0.039 0.000 1.122 264 D CB 0.489 41.270 40.800 -0.032 0.000 1.390 264 D HN 0.320 nan 8.370 nan 0.000 0.606 265 R N -0.826 119.619 120.500 -0.092 0.000 2.316 265 R HA 0.043 4.382 4.340 -0.002 0.000 0.202 265 R C -0.097 176.088 176.300 -0.192 0.000 1.029 265 R CA 0.492 56.468 56.100 -0.206 0.000 1.018 265 R CB -0.082 30.084 30.300 -0.223 0.000 0.888 265 R HN 0.397 nan 8.270 nan 0.000 0.471 266 D N -0.328 120.008 120.400 -0.106 0.000 2.328 266 D HA -0.049 4.589 4.640 -0.002 0.000 0.226 266 D C 0.272 176.522 176.300 -0.083 0.000 1.066 266 D CA 0.308 54.253 54.000 -0.091 0.000 0.861 266 D CB -0.159 40.600 40.800 -0.068 0.000 0.912 266 D HN 0.169 nan 8.370 nan 0.000 0.521 267 H N 2.127 121.091 119.070 -0.176 0.000 3.001 267 H HA -0.019 4.536 4.556 -0.002 0.000 0.334 267 H C -1.448 173.776 175.328 -0.174 0.000 1.034 267 H CA -0.751 55.180 56.048 -0.195 0.000 1.420 267 H CB 1.535 31.142 29.762 -0.259 0.000 1.405 267 H HN -0.077 nan 8.280 nan 0.000 0.593 268 P HA -0.101 nan 4.420 nan 0.000 0.225 268 P C 1.041 178.440 177.300 0.164 0.000 1.148 268 P CA 1.355 64.419 63.100 -0.060 0.000 0.779 268 P CB 0.012 31.634 31.700 -0.131 0.000 0.780 269 A N -0.289 122.727 122.820 0.328 0.000 1.902 269 A HA -0.206 4.112 4.320 -0.002 0.000 0.217 269 A C 2.566 180.406 177.584 0.426 0.000 1.181 269 A CA 1.876 54.103 52.037 0.317 0.000 0.623 269 A CB -1.717 17.401 19.000 0.197 0.000 0.818 269 A HN 0.357 nan 8.150 nan 0.000 0.443 270 C N -1.022 118.344 119.300 0.111 0.000 2.505 270 C HA 0.168 4.626 4.460 -0.002 0.000 0.279 270 C C 1.047 175.961 174.990 -0.128 0.000 1.316 270 C CA 1.047 59.857 59.018 -0.347 0.000 1.720 270 C CB -0.811 26.396 27.740 -0.888 0.000 2.050 270 C HN 0.564 nan 8.230 nan 0.000 0.493 271 N N 0.209 118.862 118.700 -0.077 0.000 2.844 271 N HA 0.334 5.073 4.740 -0.002 0.000 0.268 271 N C -1.828 173.613 175.510 -0.115 0.000 1.574 271 N CA -1.803 51.195 53.050 -0.086 0.000 0.838 271 N CB 0.930 39.354 38.487 -0.105 0.000 1.177 271 N HN 0.321 nan 8.380 nan 0.000 0.495 272 P HA -0.012 nan 4.420 nan 0.000 0.222 272 P C 0.104 177.054 177.300 -0.583 0.000 1.147 272 P CA 0.925 63.784 63.100 -0.402 0.000 0.790 272 P CB 0.027 31.338 31.700 -0.648 0.000 0.780 273 F N -0.729 119.164 119.950 -0.095 0.000 2.735 273 F HA 0.437 4.963 4.527 -0.002 0.000 0.304 273 F C 1.704 177.457 175.800 -0.080 0.000 1.119 273 F CA -0.847 57.094 58.000 -0.098 0.000 1.280 273 F CB -0.296 38.621 39.000 -0.138 0.000 0.994 273 F HN -0.155 nan 8.300 nan 0.000 0.520 274 G N 1.050 109.872 108.800 0.037 0.000 2.509 274 G HA2 0.254 4.213 3.960 -0.002 0.000 0.269 274 G HA3 0.254 4.213 3.960 -0.002 0.000 0.269 274 G C -1.260 173.637 174.900 -0.004 0.000 1.416 274 G CA -0.783 44.323 45.100 0.009 0.000 1.052 274 G HN -0.063 nan 8.290 nan 0.000 0.542 275 P HA -0.079 nan 4.420 nan 0.000 0.219 275 P C 0.677 177.954 177.300 -0.038 0.000 1.146 275 P CA 0.979 64.064 63.100 -0.026 0.000 0.808 275 P CB 0.206 31.888 31.700 -0.030 0.000 0.779 276 N N -0.526 118.138 118.700 -0.059 0.000 2.238 276 N HA 0.111 4.850 4.740 -0.002 0.000 0.222 276 N C 1.113 176.576 175.510 -0.078 0.000 1.133 276 N CA 0.133 53.134 53.050 -0.082 0.000 0.854 276 N CB 0.513 38.922 38.487 -0.131 0.000 1.041 276 N HN 0.125 nan 8.380 nan 0.000 0.510 277 G N 0.442 109.216 108.800 -0.043 0.000 2.553 277 G HA2 0.327 4.286 3.960 -0.002 0.000 0.278 277 G HA3 0.327 4.286 3.960 -0.002 0.000 0.278 277 G C -0.201 174.701 174.900 0.003 0.000 1.349 277 G CA -0.359 44.722 45.100 -0.031 0.000 1.037 277 G HN 0.179 nan 8.290 nan 0.000 0.508 278 R N -0.268 120.252 120.500 0.034 0.000 2.515 278 R HA 0.280 4.619 4.340 -0.002 0.000 0.291 278 R C -0.529 175.870 176.300 0.164 0.000 1.046 278 R CA -0.808 55.327 56.100 0.058 0.000 0.914 278 R CB 1.153 31.463 30.300 0.016 0.000 1.191 278 R HN 0.421 nan 8.270 nan 0.000 0.435 279 R N 3.777 124.355 120.500 0.130 0.000 2.615 279 R HA 0.223 4.562 4.340 -0.002 0.000 0.270 279 R C 0.640 176.992 176.300 0.087 0.000 1.081 279 R CA -0.348 55.824 56.100 0.121 0.000 1.154 279 R CB 0.448 30.749 30.300 0.003 0.000 1.063 279 R HN 0.663 nan 8.270 nan 0.000 0.519 280 L N 0.693 121.960 121.223 0.074 0.000 2.857 280 L HA 0.253 4.592 4.340 -0.002 0.000 0.249 280 L C 1.090 178.054 176.870 0.157 0.000 1.172 280 L CA -0.289 54.599 54.840 0.080 0.000 0.980 280 L CB 0.496 42.529 42.059 -0.044 0.000 1.299 280 L HN 0.693 nan 8.230 nan 0.000 0.535 281 G N -0.098 108.708 108.800 0.011 0.000 2.224 281 G HA2 0.271 4.229 3.960 -0.002 0.000 0.239 281 G HA3 0.271 4.229 3.960 -0.002 0.000 0.239 281 G C 1.152 176.055 174.900 0.004 0.000 1.240 281 G CA 0.662 45.722 45.100 -0.066 0.000 0.896 281 G HN 0.472 nan 8.290 nan 0.000 0.496 282 G N 1.173 109.974 108.800 0.002 0.000 2.217 282 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.246 282 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.246 282 G C 0.503 175.468 174.900 0.108 0.000 0.990 282 G CA 0.352 45.478 45.100 0.042 0.000 0.627 282 G HN 0.783 nan 8.290 nan 0.000 0.522 283 L N 1.889 123.227 121.223 0.190 0.000 2.375 283 L HA 0.401 4.739 4.340 -0.002 0.000 0.271 283 L C -1.366 175.648 176.870 0.239 0.000 1.107 283 L CA -1.866 53.083 54.840 0.181 0.000 0.806 283 L CB 0.963 43.112 42.059 0.151 0.000 1.146 283 L HN -0.071 nan 8.230 nan 0.000 0.447 284 P HA 0.028 nan 4.420 nan 0.000 0.225 284 P C -0.478 176.894 177.300 0.120 0.000 1.768 284 P CA -0.054 63.124 63.100 0.131 0.000 0.943 284 P CB -0.475 31.267 31.700 0.070 0.000 1.936 285 F N 2.036 121.939 119.950 -0.078 0.000 2.429 285 F HA 0.403 4.929 4.527 -0.002 0.000 0.348 285 F C 0.778 176.497 175.800 -0.135 0.000 1.109 285 F CA -0.621 57.239 58.000 -0.233 0.000 1.232 285 F CB 0.749 39.334 39.000 -0.692 0.000 1.157 285 F HN 0.192 nan 8.300 nan 0.000 0.564 286 A N 5.958 128.347 122.820 -0.718 0.000 2.555 286 A HA 0.117 4.435 4.320 -0.002 0.000 0.233 286 A C 0.272 177.736 177.584 -0.201 0.000 1.060 286 A CA -0.314 51.439 52.037 -0.474 0.000 0.759 286 A CB -0.098 18.562 19.000 -0.567 0.000 0.995 286 A HN 0.805 nan 8.150 nan 0.000 0.506 287 K N 1.045 121.446 120.400 0.002 0.000 2.319 287 K HA 0.314 4.633 4.320 -0.002 0.000 0.265 287 K C -0.278 176.551 176.600 0.383 0.000 1.000 287 K CA 0.310 56.735 56.287 0.230 0.000 0.943 287 K CB 0.486 33.084 32.500 0.164 0.000 0.950 287 K HN 0.630 nan 8.250 nan 0.000 0.485 288 S N 1.604 117.559 115.700 0.425 0.000 2.521 288 S HA 0.383 4.851 4.470 -0.002 0.000 0.295 288 S C -1.294 173.308 174.600 0.004 0.000 1.098 288 S CA -0.822 57.533 58.200 0.259 0.000 0.999 288 S CB 1.263 64.639 63.200 0.294 0.000 1.034 288 S HN 0.391 nan 8.310 nan 0.000 0.483 289 L N 4.025 124.973 121.223 -0.459 0.000 2.298 289 L HA 0.644 4.983 4.340 -0.002 0.000 0.284 289 L C -1.464 175.284 176.870 -0.202 0.000 1.013 289 L CA -0.248 54.241 54.840 -0.585 0.000 0.824 289 L CB 0.383 41.663 42.059 -1.300 0.000 1.221 289 L HN 0.656 nan 8.230 nan 0.000 0.418 290 I N 6.729 127.275 120.570 -0.041 0.000 2.390 290 I HA 0.369 4.538 4.170 -0.002 0.000 0.283 290 I C -0.657 175.497 176.117 0.062 0.000 1.016 290 I CA -0.347 60.994 61.300 0.069 0.000 1.151 290 I CB 1.382 39.489 38.000 0.178 0.000 1.293 290 I HN 0.511 nan 8.210 nan 0.000 0.458 291 I N 7.160 127.769 120.570 0.065 0.000 2.336 291 I HA 0.377 4.546 4.170 -0.002 0.000 0.292 291 I C -0.481 175.724 176.117 0.146 0.000 0.991 291 I CA -0.606 60.756 61.300 0.104 0.000 1.227 291 I CB 1.609 39.685 38.000 0.127 0.000 1.366 291 I HN 0.169 nan 8.210 nan 0.000 0.466 292 V N 4.636 124.623 119.914 0.122 0.000 2.525 292 V HA 0.316 4.434 4.120 -0.002 0.000 0.299 292 V C -0.060 176.059 176.094 0.041 0.000 1.034 292 V CA -0.712 61.656 62.300 0.112 0.000 0.863 292 V CB 1.680 33.557 31.823 0.090 0.000 0.999 292 V HN 0.704 nan 8.190 nan 0.000 0.423 293 S N 3.258 119.011 115.700 0.088 0.000 2.481 293 S HA 0.263 4.732 4.470 -0.002 0.000 0.276 293 S C 1.443 176.020 174.600 -0.037 0.000 1.247 293 S CA 0.235 58.415 58.200 -0.033 0.000 1.053 293 S CB 1.385 64.650 63.200 0.107 0.000 0.925 293 S HN 1.060 nan 8.310 nan 0.000 0.491 294 G N 2.481 111.215 108.800 -0.111 0.000 2.470 294 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.220 294 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.220 294 G C 0.749 175.617 174.900 -0.053 0.000 1.121 294 G CA 0.447 45.509 45.100 -0.062 0.000 0.766 294 G HN 0.671 nan 8.290 nan 0.000 0.553 295 L N 0.584 121.742 121.223 -0.108 0.000 2.741 295 L HA 0.242 4.581 4.340 -0.002 0.000 0.237 295 L C 0.039 176.922 176.870 0.023 0.000 1.178 295 L CA -0.404 54.341 54.840 -0.157 0.000 0.973 295 L CB 0.291 42.001 42.059 -0.582 0.000 1.255 295 L HN 0.001 nan 8.230 nan 0.000 0.498 296 D N 1.427 121.875 120.400 0.080 0.000 2.280 296 D HA 0.087 4.725 4.640 -0.002 0.000 0.243 296 D C 1.286 177.675 176.300 0.148 0.000 1.129 296 D CA -0.367 53.722 54.000 0.148 0.000 0.848 296 D CB 1.516 42.411 40.800 0.158 0.000 1.107 296 D HN 0.196 nan 8.370 nan 0.000 0.471 297 L N 2.403 123.730 121.223 0.173 0.000 2.349 297 L HA -0.064 4.275 4.340 -0.002 0.000 0.220 297 L C 1.287 178.254 176.870 0.161 0.000 1.130 297 L CA 1.628 56.567 54.840 0.164 0.000 0.791 297 L CB -0.812 41.349 42.059 0.171 0.000 0.918 297 L HN 0.399 nan 8.230 nan 0.000 0.444 298 T N -3.718 110.942 114.554 0.176 0.000 3.188 298 T HA 0.057 4.406 4.350 -0.002 0.000 0.250 298 T C 1.824 176.629 174.700 0.175 0.000 1.077 298 T CA 0.156 62.370 62.100 0.190 0.000 0.967 298 T CB -1.091 67.915 68.868 0.230 0.000 1.006 298 T HN 0.671 nan 8.240 nan 0.000 0.552 299 C N 0.724 120.111 119.300 0.145 0.000 2.401 299 C HA -0.124 4.335 4.460 -0.002 0.000 0.276 299 C C 2.188 177.254 174.990 0.127 0.000 1.233 299 C CA 0.821 59.916 59.018 0.128 0.000 1.753 299 C CB -1.277 26.518 27.740 0.092 0.000 2.029 299 C HN 0.412 nan 8.230 nan 0.000 0.478 300 D N 1.110 121.580 120.400 0.116 0.000 2.116 300 D HA -0.125 4.513 4.640 -0.002 0.000 0.193 300 D C 2.535 178.906 176.300 0.120 0.000 0.998 300 D CA 1.467 55.529 54.000 0.102 0.000 0.836 300 D CB -0.452 40.402 40.800 0.090 0.000 0.951 300 D HN 0.633 nan 8.370 nan 0.000 0.449 301 R N 0.281 120.873 120.500 0.152 0.000 2.092 301 R HA -0.072 4.266 4.340 -0.002 0.000 0.231 301 R C 2.389 178.823 176.300 0.223 0.000 1.119 301 R CA 0.876 57.084 56.100 0.179 0.000 0.970 301 R CB -0.235 30.203 30.300 0.231 0.000 0.864 301 R HN 0.383 nan 8.270 nan 0.000 0.440 302 Q N 0.586 120.539 119.800 0.256 0.000 2.079 302 Q HA -0.092 4.247 4.340 -0.002 0.000 0.200 302 Q C 2.226 178.378 176.000 0.254 0.000 0.974 302 Q CA 1.162 57.142 55.803 0.295 0.000 0.840 302 Q CB -0.068 28.818 28.738 0.246 0.000 0.898 302 Q HN 0.347 nan 8.270 nan 0.000 0.430 303 L N -0.005 121.319 121.223 0.169 0.000 2.109 303 L HA -0.097 4.242 4.340 -0.002 0.000 0.207 303 L C 2.475 179.395 176.870 0.083 0.000 1.086 303 L CA 0.756 55.666 54.840 0.117 0.000 0.760 303 L CB -0.500 41.607 42.059 0.080 0.000 0.910 303 L HN 0.194 nan 8.230 nan 0.000 0.437 304 A N -0.574 122.297 122.820 0.084 0.000 1.930 304 A HA -0.272 4.046 4.320 -0.002 0.000 0.217 304 A C 2.185 179.784 177.584 0.025 0.000 1.175 304 A CA 1.329 53.388 52.037 0.037 0.000 0.627 304 A CB -0.818 18.211 19.000 0.048 0.000 0.815 304 A HN 0.471 nan 8.150 nan 0.000 0.443 305 Y N 0.830 121.110 120.300 -0.034 0.000 2.097 305 Y HA -0.196 4.353 4.550 -0.002 0.000 0.282 305 Y C 2.627 178.511 175.900 -0.026 0.000 1.152 305 Y CA 1.721 59.791 58.100 -0.050 0.000 1.136 305 Y CB -0.605 37.690 38.460 -0.274 0.000 0.975 305 Y HN 0.304 nan 8.280 nan 0.000 0.498 306 A N 0.247 123.077 122.820 0.017 0.000 1.908 306 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 306 A C 1.965 179.457 177.584 -0.153 0.000 1.181 306 A CA 2.097 54.100 52.037 -0.056 0.000 0.627 306 A CB -0.985 18.065 19.000 0.083 0.000 0.818 306 A HN 0.591 nan 8.150 nan 0.000 0.445 307 D N -0.001 120.323 120.400 -0.126 0.000 2.123 307 D HA -0.084 4.555 4.640 -0.002 0.000 0.196 307 D C 2.259 178.400 176.300 -0.266 0.000 0.992 307 D CA 1.598 55.507 54.000 -0.151 0.000 0.833 307 D CB -0.467 40.268 40.800 -0.107 0.000 0.954 307 D HN 0.429 nan 8.370 nan 0.000 0.455 308 A N 0.725 123.296 122.820 -0.415 0.000 1.877 308 A HA -0.135 4.183 4.320 -0.002 0.000 0.216 308 A C 2.437 179.601 177.584 -0.700 0.000 1.186 308 A CA 0.942 52.552 52.037 -0.711 0.000 0.620 308 A CB -0.828 17.386 19.000 -1.309 0.000 0.822 308 A HN 0.215 nan 8.150 nan 0.000 0.443 309 L N -1.056 119.804 121.223 -0.605 0.000 2.042 309 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 309 L C 2.945 179.721 176.870 -0.156 0.000 1.076 309 L CA 1.679 56.336 54.840 -0.306 0.000 0.749 309 L CB -0.533 41.409 42.059 -0.194 0.000 0.893 309 L HN 0.388 nan 8.230 nan 0.000 0.432 310 R N 0.008 120.406 120.500 -0.171 0.000 2.073 310 R HA -0.175 4.164 4.340 -0.002 0.000 0.234 310 R C 2.168 178.366 176.300 -0.171 0.000 1.134 310 R CA 1.462 57.481 56.100 -0.135 0.000 0.952 310 R CB -0.353 29.873 30.300 -0.123 0.000 0.850 310 R HN 0.424 nan 8.270 nan 0.000 0.433 311 E N 0.464 120.540 120.200 -0.207 0.000 2.147 311 E HA -0.199 4.149 4.350 -0.002 0.000 0.199 311 E C 0.931 177.397 176.600 -0.223 0.000 1.005 311 E CA 1.416 57.693 56.400 -0.206 0.000 0.810 311 E CB -0.013 29.548 29.700 -0.232 0.000 0.736 311 E HN 0.291 nan 8.360 nan 0.000 0.460 312 D N -1.358 118.878 120.400 -0.273 0.000 2.336 312 D HA 0.062 4.701 4.640 -0.002 0.000 0.229 312 D C 0.928 176.941 176.300 -0.478 0.000 1.061 312 D CA 0.821 54.637 54.000 -0.308 0.000 0.875 312 D CB 0.648 41.299 40.800 -0.248 0.000 0.904 312 D HN 0.314 nan 8.370 nan 0.000 0.525 313 G N 0.700 109.282 108.800 -0.363 0.000 2.141 313 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.231 313 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.231 313 G C 0.164 174.886 174.900 -0.297 0.000 0.984 313 G CA -0.331 44.578 45.100 -0.318 0.000 0.660 313 G HN 0.374 nan 8.290 nan 0.000 0.525 314 H N -0.239 118.837 119.070 0.010 0.000 2.496 314 H HA 0.441 4.995 4.556 -0.002 0.000 0.342 314 H C 0.005 175.401 175.328 0.114 0.000 1.170 314 H CA -0.457 55.655 56.048 0.107 0.000 1.274 314 H CB 1.011 30.882 29.762 0.181 0.000 1.538 314 H HN 0.259 nan 8.280 nan 0.000 0.542 315 H N 1.557 120.775 119.070 0.246 0.000 2.620 315 H HA 0.284 4.839 4.556 -0.002 0.000 0.313 315 H C -1.107 174.339 175.328 0.196 0.000 1.075 315 H CA -0.210 55.942 56.048 0.174 0.000 1.397 315 H CB 0.227 30.081 29.762 0.153 0.000 1.446 315 H HN 0.163 nan 8.280 nan 0.000 0.493 316 V N 6.077 125.981 119.914 -0.017 0.000 2.709 316 V HA 0.229 4.348 4.120 -0.002 0.000 0.308 316 V C -0.261 175.867 176.094 0.057 0.000 1.062 316 V CA -0.932 61.435 62.300 0.112 0.000 0.901 316 V CB 2.151 34.005 31.823 0.053 0.000 1.003 316 V HN 0.676 nan 8.190 nan 0.000 0.425 317 K N 3.340 123.836 120.400 0.159 0.000 2.358 317 K HA 0.755 5.074 4.320 -0.002 0.000 0.260 317 K C -1.538 175.099 176.600 0.060 0.000 0.956 317 K CA -0.430 55.928 56.287 0.118 0.000 0.834 317 K CB 1.919 34.534 32.500 0.192 0.000 1.102 317 K HN 0.483 nan 8.250 nan 0.000 0.431 318 V N 4.594 124.539 119.914 0.052 0.000 2.435 318 V HA 0.350 4.469 4.120 -0.002 0.000 0.290 318 V C -0.618 175.502 176.094 0.043 0.000 1.030 318 V CA -0.856 61.474 62.300 0.050 0.000 0.881 318 V CB 1.712 33.566 31.823 0.051 0.000 0.983 318 V HN 0.527 nan 8.190 nan 0.000 0.445 319 V N 5.495 125.433 119.914 0.039 0.000 2.304 319 V HA 0.346 4.465 4.120 -0.002 0.000 0.278 319 V C -0.089 176.011 176.094 0.010 0.000 1.018 319 V CA -0.579 61.741 62.300 0.034 0.000 0.814 319 V CB 1.224 33.074 31.823 0.046 0.000 1.021 319 V HN 0.908 nan 8.190 nan 0.000 0.440 320 Q N 3.354 123.148 119.800 -0.010 0.000 2.296 320 Q HA 0.351 4.690 4.340 -0.002 0.000 0.257 320 Q C -0.748 175.151 176.000 -0.167 0.000 0.942 320 Q CA -0.382 55.388 55.803 -0.055 0.000 0.939 320 Q CB 1.503 30.228 28.738 -0.022 0.000 1.198 320 Q HN 0.739 nan 8.270 nan 0.000 0.429 321 C N 4.011 123.093 119.300 -0.363 0.000 2.184 321 C HA 0.097 4.555 4.460 -0.002 0.000 0.328 321 C C 1.654 176.259 174.990 -0.642 0.000 1.081 321 C CA -0.695 57.751 59.018 -0.952 0.000 1.533 321 C CB -0.677 26.202 27.740 -1.435 0.000 1.905 321 C HN 0.891 nan 8.230 nan 0.000 0.439 322 E N 1.640 121.704 120.200 -0.227 0.000 2.110 322 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 322 E C 0.750 177.330 176.600 -0.033 0.000 0.988 322 E CA 1.470 57.834 56.400 -0.060 0.000 0.804 322 E CB -0.195 29.519 29.700 0.023 0.000 0.745 322 E HN 0.636 nan 8.360 nan 0.000 0.458 323 N N 1.115 119.890 118.700 0.125 0.000 2.336 323 N HA 0.158 4.896 4.740 -0.002 0.000 0.189 323 N C -0.055 175.458 175.510 0.006 0.000 1.113 323 N CA 0.571 53.664 53.050 0.070 0.000 0.858 323 N CB 0.671 39.223 38.487 0.110 0.000 0.970 323 N HN 0.220 nan 8.380 nan 0.000 0.471 324 A N 0.661 123.407 122.820 -0.123 0.000 2.306 324 A HA 0.526 4.845 4.320 -0.002 0.000 0.314 324 A C 0.796 178.312 177.584 -0.113 0.000 1.164 324 A CA -0.473 51.447 52.037 -0.195 0.000 0.822 324 A CB 0.590 19.131 19.000 -0.764 0.000 1.130 324 A HN 0.199 nan 8.150 nan 0.000 0.496 325 T N -0.969 113.620 114.554 0.059 0.000 2.884 325 T HA 0.581 4.929 4.350 -0.002 0.000 0.277 325 T C 0.579 175.445 174.700 0.277 0.000 0.976 325 T CA -0.062 62.137 62.100 0.165 0.000 0.956 325 T CB 0.341 69.442 68.868 0.390 0.000 1.113 325 T HN 1.661 nan 8.240 nan 0.000 0.554 326 V N -1.043 119.042 119.914 0.284 0.000 3.178 326 V HA 0.481 4.600 4.120 -0.002 0.000 0.306 326 V C 1.692 177.817 176.094 0.051 0.000 1.107 326 V CA 0.257 62.685 62.300 0.214 0.000 1.195 326 V CB -0.639 31.282 31.823 0.164 0.000 0.993 326 V HN 1.883 nan 8.190 nan 0.000 0.493 327 G N 2.781 111.457 108.800 -0.208 0.000 2.184 327 G HA2 -0.355 3.603 3.960 -0.002 0.000 0.264 327 G HA3 -0.355 3.603 3.960 -0.002 0.000 0.264 327 G C 0.347 174.788 174.900 -0.765 0.000 0.975 327 G CA 1.092 45.791 45.100 -0.668 0.000 0.642 327 G HN 2.008 nan 8.290 nan 0.000 0.536 328 F N 0.925 120.624 119.950 -0.418 0.000 2.250 328 F HA 0.006 4.532 4.527 -0.002 0.000 0.301 328 F C 2.173 177.910 175.800 -0.105 0.000 1.077 328 F CA 1.267 59.170 58.000 -0.161 0.000 1.348 328 F CB -0.885 38.141 39.000 0.042 0.000 1.040 328 F HN 0.389 nan 8.300 nan 0.000 0.509 329 Y N -0.210 119.573 120.300 -0.862 0.000 2.632 329 Y HA 0.269 4.818 4.550 -0.002 0.000 0.301 329 Y C 1.404 177.222 175.900 -0.137 0.000 1.172 329 Y CA -0.010 57.765 58.100 -0.542 0.000 1.328 329 Y CB -1.249 36.793 38.460 -0.697 0.000 1.016 329 Y HN 0.210 nan 8.280 nan 0.000 0.529 330 L N 0.075 121.042 121.223 -0.427 0.000 2.477 330 L HA 0.232 4.571 4.340 -0.002 0.000 0.220 330 L C 0.151 176.871 176.870 -0.250 0.000 1.106 330 L CA 0.235 54.891 54.840 -0.307 0.000 0.851 330 L CB 0.217 42.007 42.059 -0.448 0.000 0.994 330 L HN 0.169 nan 8.230 nan 0.000 0.462 331 L N 1.102 122.164 121.223 -0.270 0.000 2.385 331 L HA 0.375 4.714 4.340 -0.002 0.000 0.273 331 L C -2.263 174.214 176.870 -0.654 0.000 0.990 331 L CA -1.551 53.062 54.840 -0.377 0.000 0.821 331 L CB 2.529 44.403 42.059 -0.309 0.000 1.279 331 L HN -0.260 nan 8.230 nan 0.000 0.412 332 P HA 0.111 nan 4.420 nan 0.000 0.220 332 P C -0.590 176.340 177.300 -0.616 0.000 1.806 332 P CA -0.060 62.164 63.100 -1.459 0.000 0.976 332 P CB -0.238 30.929 31.700 -0.888 0.000 1.952 333 N N -0.196 118.277 118.700 -0.378 0.000 2.232 333 N HA 0.054 4.793 4.740 -0.002 0.000 0.240 333 N C -0.498 175.031 175.510 0.031 0.000 1.307 333 N CA -0.295 52.697 53.050 -0.097 0.000 0.859 333 N CB 0.166 38.607 38.487 -0.077 0.000 1.260 333 N HN 0.095 nan 8.380 nan 0.000 0.501 334 T N -4.262 110.346 114.554 0.089 0.000 2.864 334 T HA 0.416 4.765 4.350 -0.002 0.000 0.299 334 T C 0.835 175.686 174.700 0.253 0.000 1.166 334 T CA -0.522 61.671 62.100 0.155 0.000 1.007 334 T CB 1.377 70.347 68.868 0.170 0.000 1.219 334 T HN -0.253 nan 8.240 nan 0.000 0.506 335 V N 0.923 120.924 119.914 0.145 0.000 2.407 335 V HA -0.172 3.947 4.120 -0.002 0.000 0.248 335 V C 2.595 178.808 176.094 0.198 0.000 1.055 335 V CA 1.767 64.161 62.300 0.155 0.000 1.049 335 V CB -1.159 30.639 31.823 -0.042 0.000 0.662 335 V HN 0.880 nan 8.190 nan 0.000 0.455 336 H N -1.322 117.846 119.070 0.163 0.000 2.387 336 H HA -0.178 4.377 4.556 -0.002 0.000 0.299 336 H C 2.111 177.653 175.328 0.356 0.000 1.090 336 H CA 1.937 58.055 56.048 0.117 0.000 1.332 336 H CB -0.514 29.126 29.762 -0.204 0.000 1.386 336 H HN 0.610 nan 8.280 nan 0.000 0.516 337 Y N 1.439 121.982 120.300 0.405 0.000 2.081 337 Y HA -0.308 4.241 4.550 -0.002 0.000 0.280 337 Y C 2.737 178.684 175.900 0.079 0.000 1.163 337 Y CA 1.964 60.206 58.100 0.236 0.000 1.135 337 Y CB -0.343 38.096 38.460 -0.035 0.000 0.970 337 Y HN 0.249 nan 8.280 nan 0.000 0.498 338 H N -0.004 119.269 119.070 0.339 0.000 2.353 338 H HA -0.167 4.387 4.556 -0.002 0.000 0.300 338 H C 2.247 177.627 175.328 0.087 0.000 1.090 338 H CA 1.748 57.903 56.048 0.178 0.000 1.327 338 H CB -0.537 29.353 29.762 0.214 0.000 1.383 338 H HN 0.607 nan 8.280 nan 0.000 0.508 339 E N 0.950 121.302 120.200 0.254 0.000 2.058 339 E HA -0.129 4.219 4.350 -0.002 0.000 0.194 339 E C 2.271 178.954 176.600 0.137 0.000 0.997 339 E CA 1.376 57.888 56.400 0.187 0.000 0.801 339 E CB 0.095 29.927 29.700 0.221 0.000 0.746 339 E HN 0.113 nan 8.360 nan 0.000 0.450 340 V N 1.096 121.102 119.914 0.154 0.000 2.453 340 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 340 V C 2.458 178.553 176.094 0.002 0.000 1.048 340 V CA 1.416 63.785 62.300 0.116 0.000 1.049 340 V CB -0.317 31.662 31.823 0.260 0.000 0.672 340 V HN 0.404 nan 8.190 nan 0.000 0.457 341 M N -0.350 119.190 119.600 -0.099 0.000 2.159 341 M HA -0.187 4.292 4.480 -0.002 0.000 0.263 341 M C 2.141 178.425 176.300 -0.027 0.000 1.063 341 M CA 1.723 56.957 55.300 -0.110 0.000 1.110 341 M CB -1.148 31.326 32.600 -0.211 0.000 1.374 341 M HN 0.531 nan 8.290 nan 0.000 0.411 342 E N 0.352 120.563 120.200 0.019 0.000 2.072 342 E HA -0.164 4.185 4.350 -0.002 0.000 0.190 342 E C 1.805 178.426 176.600 0.036 0.000 0.982 342 E CA 0.869 57.292 56.400 0.039 0.000 0.803 342 E CB 0.225 29.965 29.700 0.066 0.000 0.755 342 E HN 0.379 nan 8.360 nan 0.000 0.453 343 E N 0.553 120.780 120.200 0.044 0.000 2.110 343 E HA -0.180 4.168 4.350 -0.002 0.000 0.193 343 E C 2.243 178.868 176.600 0.041 0.000 0.988 343 E CA 0.930 57.361 56.400 0.053 0.000 0.804 343 E CB -0.126 29.604 29.700 0.051 0.000 0.745 343 E HN 0.473 nan 8.360 nan 0.000 0.458 344 I N 0.713 121.273 120.570 -0.017 0.000 2.179 344 I HA -0.252 3.916 4.170 -0.002 0.000 0.242 344 I C 2.728 178.807 176.117 -0.063 0.000 1.088 344 I CA 0.955 62.209 61.300 -0.076 0.000 1.357 344 I CB -0.305 37.570 38.000 -0.208 0.000 1.051 344 I HN 0.033 nan 8.210 nan 0.000 0.409 345 S N 0.602 116.267 115.700 -0.059 0.000 2.370 345 S HA -0.228 4.241 4.470 -0.002 0.000 0.226 345 S C 1.715 176.301 174.600 -0.023 0.000 1.033 345 S CA 1.895 60.060 58.200 -0.058 0.000 1.011 345 S CB -0.297 62.885 63.200 -0.029 0.000 0.852 345 S HN 0.362 nan 8.310 nan 0.000 0.457 346 D N 0.227 120.643 120.400 0.027 0.000 2.117 346 D HA -0.067 4.572 4.640 -0.002 0.000 0.197 346 D C 1.544 177.890 176.300 0.076 0.000 0.987 346 D CA 0.950 54.979 54.000 0.049 0.000 0.829 346 D CB -0.547 40.298 40.800 0.075 0.000 0.961 346 D HN 0.504 nan 8.370 nan 0.000 0.460 347 F N 1.234 121.157 119.950 -0.045 0.000 2.134 347 F HA -0.118 4.408 4.527 -0.002 0.000 0.299 347 F C 2.121 177.892 175.800 -0.048 0.000 1.097 347 F CA 1.078 59.067 58.000 -0.019 0.000 1.264 347 F CB -0.278 38.717 39.000 -0.007 0.000 1.001 347 F HN -0.112 nan 8.300 nan 0.000 0.479 348 L N 0.104 121.229 121.223 -0.163 0.000 2.017 348 L HA -0.282 4.057 4.340 -0.002 0.000 0.208 348 L C 2.293 179.031 176.870 -0.221 0.000 1.073 348 L CA 1.465 56.015 54.840 -0.484 0.000 0.745 348 L CB -0.922 40.827 42.059 -0.517 0.000 0.894 348 L HN 0.149 nan 8.230 nan 0.000 0.432 349 N N 0.200 118.823 118.700 -0.128 0.000 2.166 349 N HA -0.144 4.595 4.740 -0.002 0.000 0.186 349 N C 1.767 177.241 175.510 -0.061 0.000 1.019 349 N CA 1.550 54.560 53.050 -0.067 0.000 0.856 349 N CB -0.272 38.192 38.487 -0.039 0.000 0.993 349 N HN 0.321 nan 8.380 nan 0.000 0.426 350 A N 0.192 122.961 122.820 -0.085 0.000 2.066 350 A HA 0.040 4.359 4.320 -0.002 0.000 0.218 350 A C 1.554 179.057 177.584 -0.134 0.000 1.157 350 A CA 0.892 52.872 52.037 -0.095 0.000 0.670 350 A CB -0.001 18.947 19.000 -0.086 0.000 0.804 350 A HN 0.220 nan 8.150 nan 0.000 0.453 351 N N -0.986 117.628 118.700 -0.142 0.000 2.177 351 N HA 0.092 4.831 4.740 -0.002 0.000 0.218 351 N C 0.858 176.364 175.510 -0.007 0.000 1.182 351 N CA -0.053 52.911 53.050 -0.143 0.000 0.882 351 N CB 0.737 39.030 38.487 -0.322 0.000 1.052 351 N HN 0.310 nan 8.380 nan 0.000 0.519 352 L N 0.733 121.987 121.223 0.052 0.000 2.217 352 L HA 0.067 4.406 4.340 -0.002 0.000 0.211 352 L C 0.913 177.765 176.870 -0.029 0.000 1.107 352 L CA 1.125 56.000 54.840 0.059 0.000 0.783 352 L CB -0.744 41.342 42.059 0.045 0.000 0.919 352 L HN 0.154 nan 8.230 nan 0.000 0.442 353 Y N 0.000 120.271 120.300 -0.048 0.000 2.660 353 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 353 Y CA 0.000 58.066 58.100 -0.056 0.000 1.940 353 Y CB 0.000 38.435 38.460 -0.041 0.000 1.050 353 Y HN 0.000 nan 8.280 nan 0.000 0.758