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 2qum_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNKVGMFYTY WSTEWMVDFP ATAKRIAGLG FDLMEISLGE FHNLSDAKKR DATA SEQUENCE ELKAVADDLG LTVMCCIGLK SEYDFASPDK SVRDAGTEYV KRLLDDCHLL DATA SEQUENCE GAPVFAGLTF CAWPQSPPLD MKDKRPYVDR AIESVRRVIK VAEDYGIIYA DATA SEQUENCE LEVVNRFEQW LCNDAKEAIA FADAVDSPAC KVQLDTFHMN IEETSFRDAI DATA SEQUENCE LACKGKMGHF HLGEANRLPP GEGRLPWDEI FGALKEIGYD GTIVMEPFMR DATA SEQUENCE KGGSVSRAVG VWRDMSNGAT DEEMDERARR SLQFVRDKLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 N N 1.519 120.201 118.700 -0.031 0.000 2.400 2 N HA 0.365 5.137 4.740 0.053 0.000 0.288 2 N C -1.512 174.015 175.510 0.027 0.000 1.024 2 N CA -0.613 52.423 53.050 -0.023 0.000 0.894 2 N CB 2.007 40.510 38.487 0.026 0.000 1.173 2 N HN 0.383 nan 8.380 nan 0.000 0.487 3 K N 1.477 121.902 120.400 0.042 0.000 2.349 3 K HA 0.205 4.557 4.320 0.053 0.000 0.289 3 K C -0.408 176.278 176.600 0.143 0.000 1.064 3 K CA -0.221 56.113 56.287 0.079 0.000 0.947 3 K CB 0.796 33.343 32.500 0.077 0.000 1.007 3 K HN 0.232 nan 8.250 nan 0.000 0.478 4 V N 3.056 123.061 119.914 0.151 0.000 2.383 4 V HA 0.343 4.495 4.120 0.053 0.000 0.275 4 V C 0.767 177.067 176.094 0.344 0.000 1.036 4 V CA -0.530 61.904 62.300 0.224 0.000 0.889 4 V CB 1.225 33.141 31.823 0.155 0.000 0.985 4 V HN 0.941 nan 8.190 nan 0.000 0.459 5 G N 3.766 112.774 108.800 0.347 0.000 2.788 5 G HA2 0.753 4.745 3.960 0.053 0.000 0.293 5 G HA3 0.753 4.745 3.960 0.053 0.000 0.293 5 G C -1.190 173.706 174.900 -0.006 0.000 1.305 5 G CA -0.829 44.434 45.100 0.272 0.000 1.005 5 G HN 0.577 nan 8.290 nan 0.000 0.496 6 M N 0.042 119.401 119.600 -0.402 0.000 2.395 6 M HA 0.671 5.183 4.480 0.053 0.000 0.307 6 M C -1.641 174.525 176.300 -0.223 0.000 1.091 6 M CA -1.155 53.762 55.300 -0.638 0.000 0.919 6 M CB 1.777 33.517 32.600 -1.432 0.000 1.662 6 M HN 0.322 nan 8.290 nan 0.000 0.440 7 F N 5.288 125.067 119.950 -0.285 0.000 2.495 7 F HA 0.168 4.726 4.527 0.052 0.000 0.365 7 F C 0.676 176.483 175.800 0.012 0.000 1.090 7 F CA 0.423 58.372 58.000 -0.085 0.000 1.235 7 F CB 0.625 39.503 39.000 -0.204 0.000 1.119 7 F HN 0.753 nan 8.300 nan 0.000 0.562 8 Y N 1.955 121.997 120.300 -0.429 0.000 2.446 8 Y HA -0.147 4.434 4.550 0.053 0.000 0.287 8 Y C 1.643 177.549 175.900 0.010 0.000 1.159 8 Y CA 1.361 59.364 58.100 -0.162 0.000 1.297 8 Y CB -1.955 36.401 38.460 -0.174 0.000 0.974 8 Y HN 0.503 nan 8.280 nan 0.000 0.557 9 T N -3.382 110.876 114.554 -0.494 0.000 3.235 9 T HA 0.007 4.389 4.350 0.053 0.000 0.251 9 T C 1.357 175.987 174.700 -0.117 0.000 1.060 9 T CA -0.013 61.849 62.100 -0.398 0.000 0.949 9 T CB -1.135 67.536 68.868 -0.329 0.000 1.020 9 T HN 0.632 nan 8.240 nan 0.000 0.564 10 Y N 1.095 121.237 120.300 -0.264 0.000 2.069 10 Y HA -0.265 4.317 4.550 0.053 0.000 0.278 10 Y C 1.950 177.575 175.900 -0.459 0.000 1.175 10 Y CA 1.696 59.483 58.100 -0.523 0.000 1.134 10 Y CB -0.134 37.745 38.460 -0.970 0.000 0.965 10 Y HN 0.297 nan 8.280 nan 0.000 0.498 11 W N -0.728 120.423 121.300 -0.248 0.000 2.576 11 W HA 0.110 4.801 4.660 0.052 0.000 0.275 11 W C 1.305 177.686 176.519 -0.229 0.000 1.241 11 W CA 0.724 57.888 57.345 -0.302 0.000 1.328 11 W CB -0.702 28.642 29.460 -0.193 0.000 1.092 11 W HN -0.049 nan 8.180 nan 0.000 0.586 12 S N 0.602 116.317 115.700 0.026 0.000 2.586 12 S HA 0.172 4.674 4.470 0.053 0.000 0.274 12 S C 1.102 175.615 174.600 -0.145 0.000 1.281 12 S CA 0.111 58.267 58.200 -0.073 0.000 1.035 12 S CB 1.463 64.591 63.200 -0.119 0.000 0.962 12 S HN 0.149 nan 8.310 nan 0.000 0.512 13 T N 0.481 114.951 114.554 -0.140 0.000 3.069 13 T HA 0.361 4.743 4.350 0.053 0.000 0.252 13 T C 0.065 174.623 174.700 -0.236 0.000 1.053 13 T CA -0.273 61.721 62.100 -0.175 0.000 0.964 13 T CB 0.033 68.832 68.868 -0.116 0.000 1.005 13 T HN 0.455 nan 8.240 nan 0.000 0.532 14 E N -0.094 119.978 120.200 -0.213 0.000 2.263 14 E HA 0.335 4.717 4.350 0.053 0.000 0.264 14 E C -0.438 176.052 176.600 -0.183 0.000 0.923 14 E CA -0.914 55.381 56.400 -0.174 0.000 0.802 14 E CB 1.185 30.873 29.700 -0.019 0.000 1.228 14 E HN 0.363 nan 8.360 nan 0.000 0.417 15 W N 0.385 121.767 121.300 0.136 0.000 2.519 15 W HA 0.020 4.715 4.660 0.059 0.000 0.266 15 W C 1.068 177.780 176.519 0.322 0.000 1.253 15 W CA -0.119 57.377 57.345 0.252 0.000 1.274 15 W CB 0.215 29.869 29.460 0.323 0.000 1.114 15 W HN 0.286 nan 8.180 nan 0.000 0.596 16 M N 1.192 121.035 119.600 0.404 0.000 2.318 16 M HA 0.458 4.970 4.480 0.053 0.000 0.347 16 M C -0.291 176.056 176.300 0.078 0.000 1.175 16 M CA -1.134 54.360 55.300 0.322 0.000 1.075 16 M CB 0.676 33.446 32.600 0.284 0.000 1.614 16 M HN -0.125 nan 8.290 nan 0.000 0.456 17 V N 0.687 120.512 119.914 -0.148 0.000 3.181 17 V HA 0.628 4.779 4.120 0.053 0.000 0.307 17 V C -1.118 174.803 176.094 -0.288 0.000 1.310 17 V CA -1.003 61.145 62.300 -0.255 0.000 1.067 17 V CB 1.775 33.401 31.823 -0.329 0.000 1.081 17 V HN 0.770 nan 8.190 nan 0.000 0.453 18 D N 0.083 120.379 120.400 -0.172 0.000 2.453 18 D HA 0.319 4.991 4.640 0.053 0.000 0.223 18 D C 0.687 176.952 176.300 -0.057 0.000 1.183 18 D CA -0.163 53.807 54.000 -0.049 0.000 0.933 18 D CB 0.128 40.910 40.800 -0.031 0.000 1.038 18 D HN 0.460 nan 8.370 nan 0.000 0.513 19 F N 3.180 123.212 119.950 0.136 0.000 2.043 19 F HA -0.135 4.424 4.527 0.054 0.000 0.297 19 F C -0.463 175.384 175.800 0.078 0.000 1.121 19 F CA 1.209 59.290 58.000 0.135 0.000 1.199 19 F CB -1.552 37.561 39.000 0.189 0.000 0.968 19 F HN 0.382 nan 8.300 nan 0.000 0.478 20 P HA -0.264 nan 4.420 nan 0.000 0.215 20 P C 1.509 178.850 177.300 0.068 0.000 1.163 20 P CA 2.575 65.756 63.100 0.134 0.000 0.894 20 P CB -0.268 31.495 31.700 0.106 0.000 0.791 21 A N -1.356 121.483 122.820 0.032 0.000 1.933 21 A HA -0.196 4.156 4.320 0.053 0.000 0.218 21 A C 2.249 179.794 177.584 -0.066 0.000 1.175 21 A CA 2.462 54.483 52.037 -0.028 0.000 0.628 21 A CB -1.862 17.106 19.000 -0.054 0.000 0.814 21 A HN 0.177 nan 8.150 nan 0.000 0.444 22 T N 0.045 114.569 114.554 -0.050 0.000 2.821 22 T HA 0.063 4.445 4.350 0.053 0.000 0.267 22 T C 2.207 176.917 174.700 0.015 0.000 1.046 22 T CA 1.313 63.376 62.100 -0.063 0.000 1.139 22 T CB -0.357 68.500 68.868 -0.017 0.000 0.871 22 T HN 0.591 nan 8.240 nan 0.000 0.454 23 A N 1.964 124.822 122.820 0.063 0.000 1.877 23 A HA -0.121 4.231 4.320 0.053 0.000 0.216 23 A C 2.255 179.871 177.584 0.054 0.000 1.186 23 A CA 1.499 53.582 52.037 0.077 0.000 0.620 23 A CB -0.403 18.649 19.000 0.087 0.000 0.822 23 A HN 0.440 nan 8.150 nan 0.000 0.443 24 K N -0.853 119.563 120.400 0.026 0.000 2.057 24 K HA -0.150 4.202 4.320 0.053 0.000 0.207 24 K C 2.395 178.997 176.600 0.004 0.000 1.049 24 K CA 1.458 57.753 56.287 0.014 0.000 0.931 24 K CB -0.193 32.305 32.500 -0.004 0.000 0.714 24 K HN 0.434 nan 8.250 nan 0.000 0.440 25 R N 1.158 121.625 120.500 -0.055 0.000 2.073 25 R HA -0.098 4.274 4.340 0.053 0.000 0.234 25 R C 2.254 178.596 176.300 0.069 0.000 1.134 25 R CA 1.301 57.340 56.100 -0.101 0.000 0.952 25 R CB -0.215 29.845 30.300 -0.399 0.000 0.850 25 R HN 0.143 nan 8.270 nan 0.000 0.433 26 I N 0.504 121.156 120.570 0.136 0.000 2.179 26 I HA -0.258 3.944 4.170 0.053 0.000 0.242 26 I C 2.534 178.836 176.117 0.308 0.000 1.088 26 I CA 1.346 62.816 61.300 0.283 0.000 1.357 26 I CB -0.340 37.764 38.000 0.173 0.000 1.051 26 I HN 0.286 nan 8.210 nan 0.000 0.409 27 A N 0.742 123.674 122.820 0.186 0.000 1.933 27 A HA -0.146 4.206 4.320 0.053 0.000 0.218 27 A C 2.409 180.071 177.584 0.130 0.000 1.175 27 A CA 1.854 53.983 52.037 0.154 0.000 0.628 27 A CB -1.424 17.633 19.000 0.093 0.000 0.814 27 A HN 0.482 nan 8.150 nan 0.000 0.444 28 G N -0.375 108.492 108.800 0.113 0.000 2.448 28 G HA2 -0.111 3.881 3.960 0.053 0.000 0.219 28 G HA3 -0.111 3.881 3.960 0.053 0.000 0.219 28 G C 1.373 176.333 174.900 0.100 0.000 1.127 28 G CA 0.931 46.081 45.100 0.083 0.000 0.766 28 G HN 0.464 nan 8.290 nan 0.000 0.552 29 L N -0.102 121.227 121.223 0.178 0.000 2.554 29 L HA 0.244 4.616 4.340 0.053 0.000 0.226 29 L C 2.039 178.897 176.870 -0.020 0.000 1.137 29 L CA 0.593 55.525 54.840 0.153 0.000 0.863 29 L CB 0.067 42.337 42.059 0.352 0.000 0.985 29 L HN 0.405 nan 8.230 nan 0.000 0.451 30 G N -0.886 107.913 108.800 -0.002 0.000 2.184 30 G HA2 -0.238 3.754 3.960 0.053 0.000 0.206 30 G HA3 -0.238 3.754 3.960 0.053 0.000 0.206 30 G C 0.074 174.875 174.900 -0.164 0.000 0.995 30 G CA -0.685 44.347 45.100 -0.113 0.000 0.651 30 G HN 0.096 nan 8.290 nan 0.000 0.511 31 F N 1.533 121.502 119.950 0.031 0.000 2.459 31 F HA 0.402 4.961 4.527 0.054 0.000 0.346 31 F C 1.412 177.232 175.800 0.033 0.000 1.128 31 F CA 0.171 58.190 58.000 0.031 0.000 1.268 31 F CB 0.734 39.760 39.000 0.043 0.000 1.161 31 F HN -0.036 nan 8.300 nan 0.000 0.583 32 D N 1.245 121.780 120.400 0.225 0.000 2.367 32 D HA 0.108 4.780 4.640 0.053 0.000 0.207 32 D C -0.091 176.292 176.300 0.138 0.000 1.034 32 D CA 0.656 54.737 54.000 0.136 0.000 0.861 32 D CB 0.731 41.587 40.800 0.094 0.000 0.943 32 D HN 0.174 nan 8.370 nan 0.000 0.515 33 L N 0.179 121.513 121.223 0.184 0.000 2.465 33 L HA 0.490 4.861 4.340 0.053 0.000 0.257 33 L C -1.836 175.087 176.870 0.088 0.000 0.988 33 L CA -0.691 54.224 54.840 0.124 0.000 0.827 33 L CB 2.815 44.954 42.059 0.134 0.000 1.397 33 L HN -0.218 nan 8.230 nan 0.000 0.410 34 M N 3.224 122.849 119.600 0.040 0.000 2.204 34 M HA 0.479 4.991 4.480 0.053 0.000 0.293 34 M C -1.562 174.717 176.300 -0.034 0.000 0.994 34 M CA -0.359 54.941 55.300 -0.001 0.000 0.925 34 M CB 1.632 34.242 32.600 0.016 0.000 1.577 34 M HN 0.764 nan 8.290 nan 0.000 0.439 35 E N 6.100 126.273 120.200 -0.046 0.000 2.156 35 E HA 0.600 4.982 4.350 0.053 0.000 0.279 35 E C -1.388 174.996 176.600 -0.359 0.000 0.965 35 E CA -0.708 55.635 56.400 -0.095 0.000 0.789 35 E CB 1.201 30.997 29.700 0.160 0.000 1.098 35 E HN 0.749 nan 8.360 nan 0.000 0.397 36 I N 0.697 121.008 120.570 -0.433 0.000 2.646 36 I HA 0.517 4.719 4.170 0.053 0.000 0.299 36 I C -0.251 175.542 176.117 -0.539 0.000 1.036 36 I CA -0.971 59.822 61.300 -0.845 0.000 1.074 36 I CB 2.082 39.608 38.000 -0.788 0.000 1.258 36 I HN 0.321 nan 8.210 nan 0.000 0.430 37 S N 4.234 119.642 115.700 -0.487 0.000 2.565 37 S HA 0.466 4.968 4.470 0.053 0.000 0.274 37 S C 0.458 175.040 174.600 -0.030 0.000 1.309 37 S CA -0.635 57.578 58.200 0.022 0.000 1.043 37 S CB 0.847 64.286 63.200 0.399 0.000 0.939 37 S HN 0.721 nan 8.310 nan 0.000 0.504 38 L N 4.487 125.740 121.223 0.049 0.000 2.628 38 L HA 0.270 4.642 4.340 0.053 0.000 0.229 38 L C 2.254 179.270 176.870 0.243 0.000 1.137 38 L CA 0.114 55.035 54.840 0.135 0.000 0.909 38 L CB -0.660 41.455 42.059 0.093 0.000 1.137 38 L HN 0.948 nan 8.230 nan 0.000 0.470 39 G N 0.558 109.482 108.800 0.208 0.000 2.545 39 G HA2 -0.244 3.747 3.960 0.053 0.000 0.217 39 G HA3 -0.244 3.747 3.960 0.053 0.000 0.217 39 G C 1.368 176.441 174.900 0.289 0.000 1.218 39 G CA 0.709 45.942 45.100 0.222 0.000 0.787 39 G HN 0.408 nan 8.290 nan 0.000 0.571 40 E N -0.591 119.801 120.200 0.320 0.000 2.190 40 E HA 0.068 4.450 4.350 0.053 0.000 0.191 40 E C 2.100 178.893 176.600 0.321 0.000 0.978 40 E CA -0.081 56.516 56.400 0.329 0.000 0.839 40 E CB -0.116 29.814 29.700 0.383 0.000 0.787 40 E HN 0.407 nan 8.360 nan 0.000 0.473 41 F N 1.945 122.009 119.950 0.191 0.000 2.154 41 F HA -0.282 4.277 4.527 0.053 0.000 0.301 41 F C 2.301 178.094 175.800 -0.011 0.000 1.087 41 F CA 1.970 59.955 58.000 -0.025 0.000 1.274 41 F CB -0.211 38.615 39.000 -0.290 0.000 1.009 41 F HN 0.073 nan 8.300 nan 0.000 0.485 42 H N 0.287 119.408 119.070 0.085 0.000 2.457 42 H HA -0.113 4.471 4.556 0.047 0.000 0.297 42 H C 1.485 176.770 175.328 -0.071 0.000 1.092 42 H CA 2.045 58.088 56.048 -0.009 0.000 1.309 42 H CB -0.402 29.418 29.762 0.098 0.000 1.382 42 H HN 0.206 nan 8.280 nan 0.000 0.535 43 N N 0.069 118.715 118.700 -0.090 0.000 2.322 43 N HA 0.025 4.797 4.740 0.053 0.000 0.194 43 N C -0.410 175.008 175.510 -0.154 0.000 1.126 43 N CA -0.027 52.950 53.050 -0.121 0.000 0.845 43 N CB 0.232 38.737 38.487 0.031 0.000 0.976 43 N HN 0.184 nan 8.380 nan 0.000 0.475 44 L N 1.015 122.087 121.223 -0.252 0.000 2.464 44 L HA 0.113 4.485 4.340 0.053 0.000 0.264 44 L C 1.238 177.949 176.870 -0.265 0.000 1.199 44 L CA -0.237 54.455 54.840 -0.247 0.000 0.818 44 L CB 0.459 42.283 42.059 -0.393 0.000 1.102 44 L HN 0.088 nan 8.230 nan 0.000 0.473 45 S N 0.216 115.810 115.700 -0.178 0.000 2.580 45 S HA 0.033 4.535 4.470 0.053 0.000 0.266 45 S C 0.714 175.202 174.600 -0.187 0.000 1.354 45 S CA -0.367 57.743 58.200 -0.149 0.000 1.008 45 S CB 0.390 63.536 63.200 -0.090 0.000 0.898 45 S HN 0.588 nan 8.310 nan 0.000 0.555 46 D N 1.476 121.790 120.400 -0.143 0.000 2.144 46 D HA -0.033 4.639 4.640 0.053 0.000 0.199 46 D C 2.250 178.489 176.300 -0.102 0.000 0.984 46 D CA 1.680 55.602 54.000 -0.129 0.000 0.834 46 D CB -0.940 39.808 40.800 -0.087 0.000 0.955 46 D HN 0.709 nan 8.370 nan 0.000 0.465 47 A N 1.355 124.129 122.820 -0.077 0.000 1.908 47 A HA -0.240 4.112 4.320 0.053 0.000 0.218 47 A C 2.079 179.633 177.584 -0.050 0.000 1.181 47 A CA 1.607 53.613 52.037 -0.051 0.000 0.627 47 A CB -0.405 18.573 19.000 -0.036 0.000 0.818 47 A HN 0.170 nan 8.150 nan 0.000 0.445 48 K N -0.209 120.147 120.400 -0.073 0.000 2.057 48 K HA -0.122 4.229 4.320 0.053 0.000 0.206 48 K C 2.087 178.647 176.600 -0.066 0.000 1.050 48 K CA 1.542 57.795 56.287 -0.056 0.000 0.935 48 K CB -0.179 32.276 32.500 -0.076 0.000 0.715 48 K HN 0.435 nan 8.250 nan 0.000 0.439 49 K N 0.790 121.092 120.400 -0.164 0.000 2.032 49 K HA -0.144 4.208 4.320 0.053 0.000 0.209 49 K C 2.189 178.801 176.600 0.020 0.000 1.048 49 K CA 1.447 57.679 56.287 -0.091 0.000 0.927 49 K CB -0.112 32.276 32.500 -0.187 0.000 0.712 49 K HN 0.115 nan 8.250 nan 0.000 0.441 50 R N 0.821 121.308 120.500 -0.022 0.000 2.096 50 R HA -0.139 4.232 4.340 0.053 0.000 0.235 50 R C 2.354 178.656 176.300 0.003 0.000 1.127 50 R CA 1.222 57.314 56.100 -0.013 0.000 0.968 50 R CB -0.167 30.118 30.300 -0.025 0.000 0.861 50 R HN 0.369 nan 8.270 nan 0.000 0.440 51 E N 1.063 121.269 120.200 0.010 0.000 2.077 51 E HA -0.215 4.167 4.350 0.053 0.000 0.193 51 E C 1.927 178.555 176.600 0.047 0.000 0.989 51 E CA 0.951 57.367 56.400 0.026 0.000 0.800 51 E CB 0.023 29.742 29.700 0.031 0.000 0.746 51 E HN 0.130 nan 8.360 nan 0.000 0.452 52 L N 1.788 123.056 121.223 0.075 0.000 2.046 52 L HA -0.181 4.191 4.340 0.053 0.000 0.208 52 L C 2.338 179.234 176.870 0.043 0.000 1.077 52 L CA 2.006 56.902 54.840 0.093 0.000 0.747 52 L CB -0.524 41.617 42.059 0.138 0.000 0.896 52 L HN 0.016 nan 8.230 nan 0.000 0.432 53 K N -0.677 119.737 120.400 0.023 0.000 2.026 53 K HA -0.155 4.197 4.320 0.053 0.000 0.208 53 K C 1.990 178.587 176.600 -0.005 0.000 1.048 53 K CA 1.330 57.612 56.287 -0.008 0.000 0.929 53 K CB -0.248 32.236 32.500 -0.027 0.000 0.713 53 K HN 0.436 nan 8.250 nan 0.000 0.439 54 A N 0.846 123.666 122.820 0.001 0.000 1.877 54 A HA -0.122 4.230 4.320 0.053 0.000 0.216 54 A C 2.273 179.863 177.584 0.009 0.000 1.186 54 A CA 1.757 53.794 52.037 0.001 0.000 0.620 54 A CB -0.760 18.241 19.000 0.003 0.000 0.822 54 A HN 0.184 nan 8.150 nan 0.000 0.443 55 V N -0.153 119.773 119.914 0.021 0.000 2.295 55 V HA -0.265 3.887 4.120 0.053 0.000 0.246 55 V C 3.072 179.181 176.094 0.025 0.000 1.049 55 V CA 2.077 64.393 62.300 0.027 0.000 1.024 55 V CB -1.277 30.572 31.823 0.043 0.000 0.648 55 V HN 0.636 nan 8.190 nan 0.000 0.447 56 A N -0.141 122.693 122.820 0.024 0.000 1.877 56 A HA -0.255 4.097 4.320 0.053 0.000 0.216 56 A C 1.994 179.585 177.584 0.012 0.000 1.186 56 A CA 2.041 54.090 52.037 0.020 0.000 0.620 56 A CB -0.728 18.277 19.000 0.009 0.000 0.822 56 A HN 0.531 nan 8.150 nan 0.000 0.443 57 D N -0.304 120.098 120.400 0.002 0.000 2.123 57 D HA -0.171 4.501 4.640 0.053 0.000 0.196 57 D C 1.599 177.901 176.300 0.004 0.000 0.992 57 D CA 1.759 55.757 54.000 -0.002 0.000 0.833 57 D CB -0.470 40.324 40.800 -0.010 0.000 0.954 57 D HN 0.678 nan 8.370 nan 0.000 0.455 58 D N -0.739 119.665 120.400 0.007 0.000 2.144 58 D HA -0.124 4.547 4.640 0.053 0.000 0.200 58 D C 1.584 177.892 176.300 0.012 0.000 0.978 58 D CA 0.531 54.536 54.000 0.008 0.000 0.833 58 D CB 0.066 40.871 40.800 0.009 0.000 0.961 58 D HN -0.045 nan 8.370 nan 0.000 0.470 59 L N 0.095 121.329 121.223 0.018 0.000 2.552 59 L HA 0.284 4.656 4.340 0.053 0.000 0.227 59 L C 1.875 178.760 176.870 0.025 0.000 1.146 59 L CA 1.289 56.143 54.840 0.024 0.000 0.858 59 L CB -0.885 41.194 42.059 0.033 0.000 0.969 59 L HN 0.382 nan 8.230 nan 0.000 0.451 60 G N 0.154 108.965 108.800 0.019 0.000 2.179 60 G HA2 -0.290 3.702 3.960 0.053 0.000 0.257 60 G HA3 -0.290 3.702 3.960 0.053 0.000 0.257 60 G C 0.097 175.013 174.900 0.028 0.000 1.010 60 G CA 0.539 45.651 45.100 0.018 0.000 0.736 60 G HN 0.301 nan 8.290 nan 0.000 0.513 61 L N 1.544 122.786 121.223 0.031 0.000 2.275 61 L HA 0.744 5.116 4.340 0.053 0.000 0.288 61 L C 0.503 177.389 176.870 0.027 0.000 1.046 61 L CA -0.297 54.569 54.840 0.043 0.000 0.805 61 L CB 1.411 43.503 42.059 0.055 0.000 1.193 61 L HN 0.078 nan 8.230 nan 0.000 0.426 62 T N 4.567 119.140 114.554 0.032 0.000 2.817 62 T HA 0.487 4.869 4.350 0.053 0.000 0.293 62 T C -0.331 174.370 174.700 0.003 0.000 0.964 62 T CA -0.296 61.812 62.100 0.014 0.000 1.085 62 T CB 1.027 69.909 68.868 0.023 0.000 0.921 62 T HN 0.390 nan 8.240 nan 0.000 0.502 63 V N 5.645 125.540 119.914 -0.031 0.000 2.459 63 V HA 0.603 4.755 4.120 0.053 0.000 0.295 63 V C 0.098 176.141 176.094 -0.085 0.000 1.029 63 V CA -0.834 61.426 62.300 -0.067 0.000 0.874 63 V CB 1.278 33.036 31.823 -0.109 0.000 0.985 63 V HN 0.934 nan 8.190 nan 0.000 0.438 64 M N 3.928 123.473 119.600 -0.092 0.000 2.761 64 M HA 0.883 5.395 4.480 0.053 0.000 0.305 64 M C -1.161 175.062 176.300 -0.129 0.000 1.235 64 M CA -0.331 54.911 55.300 -0.097 0.000 0.850 64 M CB 2.263 34.805 32.600 -0.097 0.000 1.744 64 M HN 0.470 nan 8.290 nan 0.000 0.480 65 C N 0.575 119.821 119.300 -0.090 0.000 2.848 65 C HA 0.971 5.463 4.460 0.053 0.000 0.317 65 C C -0.150 174.828 174.990 -0.021 0.000 1.260 65 C CA -0.704 58.272 59.018 -0.070 0.000 1.656 65 C CB 1.341 29.061 27.740 -0.033 0.000 2.174 65 C HN 1.181 nan 8.230 nan 0.000 0.479 66 C N 0.929 120.220 119.300 -0.016 0.000 3.291 66 C HA 0.957 5.449 4.460 0.053 0.000 0.316 66 C C -1.209 173.747 174.990 -0.056 0.000 1.391 66 C CA -0.487 58.477 59.018 -0.090 0.000 1.394 66 C CB 0.607 28.400 27.740 0.089 0.000 1.744 66 C HN 0.990 nan 8.230 nan 0.000 0.461 67 I N -0.223 120.234 120.570 -0.188 0.000 3.066 67 I HA 0.767 4.969 4.170 0.053 0.000 0.307 67 I C -0.337 175.672 176.117 -0.180 0.000 1.366 67 I CA 0.010 61.256 61.300 -0.090 0.000 0.972 67 I CB 2.339 40.355 38.000 0.026 0.000 1.307 67 I HN 1.358 nan 8.210 nan 0.000 0.470 68 G N 5.976 114.745 108.800 -0.052 0.000 2.990 68 G HA2 0.509 4.501 3.960 0.053 0.000 0.300 68 G HA3 0.509 4.501 3.960 0.053 0.000 0.300 68 G C -0.981 174.033 174.900 0.189 0.000 1.498 68 G CA -0.493 44.624 45.100 0.029 0.000 1.074 68 G HN 0.617 nan 8.290 nan 0.000 0.542 69 L N 1.851 123.133 121.223 0.098 0.000 2.578 69 L HA 0.072 4.444 4.340 0.053 0.000 0.279 69 L C 0.940 177.908 176.870 0.163 0.000 1.227 69 L CA 0.293 55.232 54.840 0.165 0.000 0.900 69 L CB 0.424 42.518 42.059 0.057 0.000 1.144 69 L HN 0.359 nan 8.230 nan 0.000 0.496 70 K N 1.430 121.920 120.400 0.150 0.000 2.219 70 K HA 0.045 4.397 4.320 0.053 0.000 0.258 70 K C 1.124 177.705 176.600 -0.032 0.000 1.008 70 K CA -0.273 56.012 56.287 -0.003 0.000 0.928 70 K CB 0.999 33.407 32.500 -0.154 0.000 0.983 70 K HN 0.545 nan 8.250 nan 0.000 0.484 71 S N 1.675 117.343 115.700 -0.052 0.000 2.387 71 S HA -0.186 4.316 4.470 0.053 0.000 0.230 71 S C 1.363 175.935 174.600 -0.048 0.000 1.035 71 S CA 1.951 60.141 58.200 -0.017 0.000 1.014 71 S CB -0.245 62.944 63.200 -0.018 0.000 0.836 71 S HN 0.670 nan 8.310 nan 0.000 0.466 72 E N -1.095 118.976 120.200 -0.214 0.000 2.472 72 E HA -0.109 4.273 4.350 0.053 0.000 0.200 72 E C 0.448 176.947 176.600 -0.169 0.000 1.046 72 E CA 0.848 57.085 56.400 -0.272 0.000 0.871 72 E CB -0.325 29.080 29.700 -0.492 0.000 0.806 72 E HN 0.805 nan 8.360 nan 0.000 0.533 73 Y N 0.723 121.051 120.300 0.048 0.000 2.696 73 Y HA 0.156 4.723 4.550 0.028 0.000 0.260 73 Y C 0.287 176.326 175.900 0.232 0.000 1.165 73 Y CA -1.162 57.014 58.100 0.128 0.000 1.189 73 Y CB 0.654 39.158 38.460 0.073 0.000 1.180 73 Y HN -0.064 nan 8.280 nan 0.000 0.538 74 D N 0.862 121.445 120.400 0.306 0.000 2.402 74 D HA -0.097 4.575 4.640 0.053 0.000 0.268 74 D C 0.790 177.342 176.300 0.420 0.000 1.294 74 D CA 0.518 54.694 54.000 0.294 0.000 0.945 74 D CB 0.175 41.110 40.800 0.224 0.000 1.112 74 D HN 0.145 nan 8.370 nan 0.000 0.517 75 F N 2.523 122.577 119.950 0.174 0.000 2.307 75 F HA -0.101 4.454 4.527 0.048 0.000 0.301 75 F C 2.322 178.220 175.800 0.163 0.000 1.076 75 F CA 0.900 59.008 58.000 0.180 0.000 1.383 75 F CB -0.515 38.620 39.000 0.226 0.000 1.055 75 F HN 0.525 nan 8.300 nan 0.000 0.526 76 A N -1.449 121.584 122.820 0.356 0.000 2.308 76 A HA 0.150 4.502 4.320 0.053 0.000 0.217 76 A C 1.246 178.965 177.584 0.224 0.000 1.216 76 A CA 0.136 52.339 52.037 0.277 0.000 0.864 76 A CB -0.502 18.684 19.000 0.310 0.000 0.902 76 A HN 0.094 nan 8.150 nan 0.000 0.499 77 S N 1.389 117.218 115.700 0.214 0.000 2.549 77 S HA 0.188 4.690 4.470 0.053 0.000 0.286 77 S C -0.962 173.663 174.600 0.041 0.000 1.314 77 S CA -0.761 57.536 58.200 0.161 0.000 1.062 77 S CB 0.726 64.022 63.200 0.159 0.000 0.865 77 S HN 0.345 nan 8.310 nan 0.000 0.498 78 P HA 0.003 nan 4.420 nan 0.000 0.234 78 P C -0.109 177.182 177.300 -0.014 0.000 1.167 78 P CA 0.405 63.460 63.100 -0.075 0.000 0.763 78 P CB -0.071 31.570 31.700 -0.097 0.000 0.835 79 D N 0.551 120.965 120.400 0.024 0.000 2.313 79 D HA 0.061 4.733 4.640 0.053 0.000 0.239 79 D C 1.286 177.606 176.300 0.033 0.000 1.142 79 D CA -0.423 53.595 54.000 0.031 0.000 0.847 79 D CB 0.871 41.698 40.800 0.046 0.000 1.082 79 D HN -0.321 nan 8.370 nan 0.000 0.480 80 K N 1.993 122.404 120.400 0.019 0.000 2.032 80 K HA -0.152 4.200 4.320 0.053 0.000 0.209 80 K C 1.760 178.379 176.600 0.031 0.000 1.048 80 K CA 1.427 57.723 56.287 0.015 0.000 0.927 80 K CB -0.407 32.096 32.500 0.005 0.000 0.712 80 K HN 0.599 nan 8.250 nan 0.000 0.441 81 S N 0.064 115.787 115.700 0.038 0.000 2.400 81 S HA -0.110 4.392 4.470 0.053 0.000 0.232 81 S C 2.164 176.811 174.600 0.079 0.000 1.025 81 S CA 1.493 59.724 58.200 0.051 0.000 0.993 81 S CB -0.582 62.644 63.200 0.045 0.000 0.808 81 S HN 0.048 nan 8.310 nan 0.000 0.478 82 V N 2.163 122.128 119.914 0.086 0.000 2.407 82 V HA -0.037 4.115 4.120 0.053 0.000 0.245 82 V C 2.907 179.101 176.094 0.167 0.000 1.041 82 V CA 1.677 64.052 62.300 0.126 0.000 1.040 82 V CB -0.697 31.195 31.823 0.116 0.000 0.671 82 V HN 0.456 nan 8.190 nan 0.000 0.455 83 R N 0.117 120.687 120.500 0.117 0.000 2.075 83 R HA -0.142 4.230 4.340 0.053 0.000 0.232 83 R C 2.045 178.372 176.300 0.044 0.000 1.126 83 R CA 1.673 57.823 56.100 0.084 0.000 0.963 83 R CB -0.469 29.836 30.300 0.008 0.000 0.858 83 R HN 0.487 nan 8.270 nan 0.000 0.435 84 D N 0.845 121.272 120.400 0.045 0.000 2.117 84 D HA -0.116 4.556 4.640 0.053 0.000 0.197 84 D C 1.842 178.195 176.300 0.089 0.000 0.987 84 D CA 1.555 55.577 54.000 0.036 0.000 0.829 84 D CB -0.278 40.542 40.800 0.033 0.000 0.961 84 D HN 0.219 nan 8.370 nan 0.000 0.460 85 A N 0.628 123.538 122.820 0.150 0.000 1.933 85 A HA -0.020 4.332 4.320 0.053 0.000 0.218 85 A C 2.344 180.075 177.584 0.245 0.000 1.175 85 A CA 2.079 54.248 52.037 0.220 0.000 0.628 85 A CB -1.013 18.164 19.000 0.295 0.000 0.814 85 A HN 0.309 nan 8.150 nan 0.000 0.444 86 G N -0.329 108.671 108.800 0.333 0.000 2.404 86 G HA2 -0.183 3.809 3.960 0.053 0.000 0.215 86 G HA3 -0.183 3.809 3.960 0.053 0.000 0.215 86 G C 1.778 176.937 174.900 0.431 0.000 1.174 86 G CA 2.079 47.442 45.100 0.438 0.000 0.780 86 G HN 0.645 nan 8.290 nan 0.000 0.537 87 T N -0.279 114.397 114.554 0.203 0.000 2.720 87 T HA -0.101 4.280 4.350 0.053 0.000 0.268 87 T C 2.002 176.765 174.700 0.106 0.000 1.037 87 T CA 1.626 63.774 62.100 0.080 0.000 1.144 87 T CB -0.240 68.548 68.868 -0.134 0.000 0.864 87 T HN 0.200 nan 8.240 nan 0.000 0.444 88 E N 0.414 120.659 120.200 0.074 0.000 2.110 88 E HA -0.077 4.305 4.350 0.053 0.000 0.193 88 E C 1.814 178.435 176.600 0.034 0.000 0.988 88 E CA 1.069 57.498 56.400 0.049 0.000 0.804 88 E CB -0.515 29.219 29.700 0.057 0.000 0.745 88 E HN 0.809 nan 8.360 nan 0.000 0.458 89 Y N 1.180 121.386 120.300 -0.157 0.000 2.145 89 Y HA -0.236 4.346 4.550 0.053 0.000 0.286 89 Y C 2.324 178.092 175.900 -0.219 0.000 1.145 89 Y CA 1.279 59.183 58.100 -0.326 0.000 1.148 89 Y CB -0.092 37.848 38.460 -0.866 0.000 0.981 89 Y HN -0.197 nan 8.280 nan 0.000 0.507 90 V N 1.072 120.931 119.914 -0.093 0.000 2.392 90 V HA -0.336 3.815 4.120 0.053 0.000 0.249 90 V C 2.203 178.184 176.094 -0.188 0.000 1.059 90 V CA 2.294 64.531 62.300 -0.104 0.000 1.051 90 V CB -0.579 31.451 31.823 0.345 0.000 0.658 90 V HN 0.386 nan 8.190 nan 0.000 0.455 91 K N -0.516 119.843 120.400 -0.068 0.000 2.103 91 K HA -0.157 4.195 4.320 0.053 0.000 0.207 91 K C 2.396 178.930 176.600 -0.110 0.000 1.048 91 K CA 1.084 57.336 56.287 -0.059 0.000 0.930 91 K CB -0.197 32.294 32.500 -0.015 0.000 0.716 91 K HN 0.294 nan 8.250 nan 0.000 0.444 92 R N 0.841 121.237 120.500 -0.173 0.000 2.092 92 R HA -0.034 4.338 4.340 0.053 0.000 0.231 92 R C 2.268 178.398 176.300 -0.283 0.000 1.119 92 R CA 0.972 56.977 56.100 -0.159 0.000 0.970 92 R CB -0.657 29.553 30.300 -0.149 0.000 0.864 92 R HN 0.270 nan 8.270 nan 0.000 0.440 93 L N 0.438 121.339 121.223 -0.537 0.000 2.141 93 L HA -0.104 4.268 4.340 0.053 0.000 0.209 93 L C 2.371 178.958 176.870 -0.473 0.000 1.094 93 L CA 0.920 55.430 54.840 -0.551 0.000 0.763 93 L CB -0.445 41.213 42.059 -0.668 0.000 0.908 93 L HN 0.109 nan 8.230 nan 0.000 0.437 94 L N -0.546 120.402 121.223 -0.458 0.000 2.141 94 L HA -0.185 4.187 4.340 0.053 0.000 0.209 94 L C 2.132 178.927 176.870 -0.125 0.000 1.094 94 L CA 0.794 55.441 54.840 -0.321 0.000 0.763 94 L CB -0.508 41.480 42.059 -0.119 0.000 0.908 94 L HN 0.242 nan 8.230 nan 0.000 0.437 95 D N 0.056 120.435 120.400 -0.036 0.000 2.144 95 D HA -0.182 4.490 4.640 0.053 0.000 0.199 95 D C 1.755 178.018 176.300 -0.061 0.000 0.984 95 D CA 1.124 55.124 54.000 0.000 0.000 0.834 95 D CB -0.143 40.697 40.800 0.067 0.000 0.955 95 D HN 0.251 nan 8.370 nan 0.000 0.465 96 D N -0.263 120.109 120.400 -0.047 0.000 2.117 96 D HA -0.099 4.573 4.640 0.053 0.000 0.197 96 D C 2.218 178.477 176.300 -0.068 0.000 0.987 96 D CA 0.525 54.531 54.000 0.010 0.000 0.829 96 D CB -0.449 40.418 40.800 0.111 0.000 0.961 96 D HN 0.204 nan 8.370 nan 0.000 0.460 97 C N 0.041 119.255 119.300 -0.143 0.000 2.413 97 C HA -0.156 4.336 4.460 0.053 0.000 0.276 97 C C 2.589 177.474 174.990 -0.175 0.000 1.236 97 C CA 0.683 59.608 59.018 -0.154 0.000 1.735 97 C CB -1.177 26.464 27.740 -0.165 0.000 2.031 97 C HN 0.459 nan 8.230 nan 0.000 0.474 98 H N 0.437 119.258 119.070 -0.414 0.000 2.353 98 H HA -0.108 4.479 4.556 0.053 0.000 0.300 98 H C 1.997 177.143 175.328 -0.303 0.000 1.090 98 H CA 1.774 57.495 56.048 -0.545 0.000 1.327 98 H CB -0.457 28.575 29.762 -1.216 0.000 1.383 98 H HN 0.459 nan 8.280 nan 0.000 0.508 99 L N -0.385 120.686 121.223 -0.254 0.000 2.083 99 L HA -0.107 4.264 4.340 0.053 0.000 0.209 99 L C 1.576 178.338 176.870 -0.180 0.000 1.083 99 L CA 1.323 56.039 54.840 -0.206 0.000 0.752 99 L CB -0.109 41.901 42.059 -0.082 0.000 0.899 99 L HN 0.312 nan 8.230 nan 0.000 0.433 100 L N -0.107 121.029 121.223 -0.145 0.000 2.591 100 L HA 0.181 4.553 4.340 0.053 0.000 0.228 100 L C 1.363 178.151 176.870 -0.136 0.000 1.133 100 L CA 0.463 55.230 54.840 -0.122 0.000 0.880 100 L CB -0.507 41.474 42.059 -0.130 0.000 1.033 100 L HN 0.516 nan 8.230 nan 0.000 0.450 101 G N 0.904 109.596 108.800 -0.181 0.000 2.249 101 G HA2 -0.303 3.689 3.960 0.053 0.000 0.273 101 G HA3 -0.303 3.689 3.960 0.053 0.000 0.273 101 G C 0.396 175.242 174.900 -0.089 0.000 1.036 101 G CA 0.222 45.235 45.100 -0.145 0.000 0.824 101 G HN 0.511 nan 8.290 nan 0.000 0.504 102 A N 0.505 123.269 122.820 -0.094 0.000 2.454 102 A HA 0.661 5.013 4.320 0.053 0.000 0.260 102 A C 0.047 177.616 177.584 -0.026 0.000 1.106 102 A CA -0.481 51.516 52.037 -0.066 0.000 0.780 102 A CB 0.722 19.672 19.000 -0.083 0.000 1.044 102 A HN 0.222 nan 8.150 nan 0.000 0.498 103 P HA 0.060 nan 4.420 nan 0.000 0.227 103 P C -0.007 177.313 177.300 0.034 0.000 1.161 103 P CA 0.707 63.818 63.100 0.019 0.000 0.788 103 P CB 0.211 31.922 31.700 0.018 0.000 0.822 104 V N 0.304 120.222 119.914 0.006 0.000 2.925 104 V HA 0.430 4.582 4.120 0.053 0.000 0.311 104 V C -1.171 174.941 176.094 0.031 0.000 1.104 104 V CA -0.707 61.595 62.300 0.003 0.000 0.954 104 V CB 2.542 34.306 31.823 -0.098 0.000 1.022 104 V HN -0.110 nan 8.190 nan 0.000 0.427 105 F N 3.767 123.625 119.950 -0.153 0.000 2.513 105 F HA 0.858 5.416 4.527 0.052 0.000 0.358 105 F C 0.022 175.675 175.800 -0.245 0.000 1.118 105 F CA -0.579 57.290 58.000 -0.219 0.000 1.037 105 F CB 0.701 39.539 39.000 -0.270 0.000 1.276 105 F HN 0.671 nan 8.300 nan 0.000 0.446 106 A N 3.283 125.816 122.820 -0.478 0.000 2.468 106 A HA 1.008 5.360 4.320 0.053 0.000 0.277 106 A C 0.504 177.807 177.584 -0.470 0.000 1.203 106 A CA -0.275 51.511 52.037 -0.418 0.000 0.932 106 A CB 0.457 19.341 19.000 -0.194 0.000 1.438 106 A HN 1.958 nan 8.150 nan 0.000 0.468 107 G N -2.035 106.586 108.800 -0.299 0.000 2.548 107 G HA2 0.088 4.080 3.960 0.053 0.000 0.208 107 G HA3 0.088 4.080 3.960 0.053 0.000 0.208 107 G C -0.683 174.024 174.900 -0.321 0.000 1.308 107 G CA -0.314 44.603 45.100 -0.305 0.000 0.924 107 G HN 1.143 nan 8.290 nan 0.000 0.540 108 L N 2.435 123.411 121.223 -0.411 0.000 2.384 108 L HA 0.295 4.667 4.340 0.053 0.000 0.258 108 L C 2.169 178.798 176.870 -0.402 0.000 1.266 108 L CA 1.489 56.065 54.840 -0.439 0.000 1.162 108 L CB -0.936 40.847 42.059 -0.460 0.000 1.375 108 L HN 0.957 nan 8.230 nan 0.000 0.420 109 T N -2.494 111.888 114.554 -0.285 0.000 3.144 109 T HA 0.060 4.442 4.350 0.053 0.000 0.249 109 T C 0.764 175.399 174.700 -0.107 0.000 1.089 109 T CA -0.111 61.804 62.100 -0.308 0.000 0.989 109 T CB -0.374 68.150 68.868 -0.574 0.000 0.992 109 T HN 0.357 nan 8.240 nan 0.000 0.540 110 F N -0.066 119.687 119.950 -0.329 0.000 2.880 110 F HA 0.643 5.202 4.527 0.053 0.000 0.328 110 F C -0.023 175.701 175.800 -0.127 0.000 1.146 110 F CA -2.042 55.825 58.000 -0.221 0.000 1.135 110 F CB -0.367 38.574 39.000 -0.099 0.000 1.151 110 F HN 0.424 nan 8.300 nan 0.000 0.523 111 C N -0.510 118.406 119.300 -0.641 0.000 3.259 111 C HA 0.880 5.372 4.460 0.053 0.000 0.344 111 C C -0.206 174.644 174.990 -0.234 0.000 1.401 111 C CA -0.932 57.854 59.018 -0.387 0.000 1.219 111 C CB 0.929 28.302 27.740 -0.612 0.000 1.521 111 C HN 0.705 nan 8.230 nan 0.000 0.455 112 A N 0.032 122.820 122.820 -0.052 0.000 2.363 112 A HA 0.663 5.015 4.320 0.053 0.000 0.270 112 A C -1.129 176.524 177.584 0.116 0.000 1.121 112 A CA 0.070 52.140 52.037 0.054 0.000 0.800 112 A CB 0.232 19.294 19.000 0.102 0.000 1.052 112 A HN 1.527 nan 8.150 nan 0.000 0.493 113 W N 5.788 127.045 121.300 -0.071 0.000 2.538 113 W HA 0.626 5.316 4.660 0.050 0.000 0.322 113 W C -2.416 174.101 176.519 -0.004 0.000 1.028 113 W CA -1.972 55.342 57.345 -0.051 0.000 1.228 113 W CB 1.542 30.951 29.460 -0.085 0.000 1.356 113 W HN 0.597 nan 8.180 nan 0.000 0.452 114 P HA 0.480 nan 4.420 nan 0.000 0.287 114 P C -1.733 175.566 177.300 -0.002 0.000 1.296 114 P CA -0.364 62.580 63.100 -0.259 0.000 0.811 114 P CB 2.549 34.027 31.700 -0.370 0.000 1.211 115 Q N -0.834 119.038 119.800 0.120 0.000 2.666 115 Q HA 0.430 4.802 4.340 0.053 0.000 0.276 115 Q C -1.787 174.354 176.000 0.236 0.000 0.952 115 Q CA -0.470 55.443 55.803 0.184 0.000 0.850 115 Q CB 1.375 30.285 28.738 0.287 0.000 1.512 115 Q HN 0.457 nan 8.270 nan 0.000 0.395 116 S N 2.305 118.002 115.700 -0.007 0.000 2.600 116 S HA 0.708 5.210 4.470 0.053 0.000 0.300 116 S C -2.674 171.402 174.600 -0.872 0.000 1.087 116 S CA -1.092 56.910 58.200 -0.330 0.000 0.965 116 S CB 1.807 64.886 63.200 -0.201 0.000 1.089 116 S HN 0.493 nan 8.310 nan 0.000 0.496 117 P HA 0.254 nan 4.420 nan 0.000 0.270 117 P C -2.583 174.234 177.300 -0.805 0.000 1.223 117 P CA -0.901 61.121 63.100 -1.797 0.000 0.785 117 P CB -0.524 30.288 31.700 -1.479 0.000 0.923 118 P HA 0.117 nan 4.420 nan 0.000 0.271 118 P C 1.029 178.187 177.300 -0.237 0.000 1.216 118 P CA -0.013 62.920 63.100 -0.278 0.000 0.776 118 P CB 0.306 31.928 31.700 -0.131 0.000 0.881 119 L N 1.230 122.363 121.223 -0.149 0.000 2.103 119 L HA -0.219 4.153 4.340 0.053 0.000 0.215 119 L C 0.854 177.666 176.870 -0.096 0.000 1.080 119 L CA 1.627 56.398 54.840 -0.115 0.000 0.764 119 L CB -0.739 41.277 42.059 -0.071 0.000 0.890 119 L HN 0.519 nan 8.230 nan 0.000 0.435 120 D N -0.922 119.436 120.400 -0.070 0.000 2.973 120 D HA 0.130 4.802 4.640 0.053 0.000 0.263 120 D C 0.051 176.331 176.300 -0.033 0.000 1.266 120 D CA 0.070 54.048 54.000 -0.036 0.000 0.975 120 D CB 0.422 41.221 40.800 -0.002 0.000 1.032 120 D HN -0.030 nan 8.370 nan 0.000 0.510 121 M N 1.477 121.022 119.600 -0.092 0.000 2.023 121 M HA 0.257 4.769 4.480 0.053 0.000 0.325 121 M C -0.394 175.875 176.300 -0.051 0.000 0.963 121 M CA -0.411 54.832 55.300 -0.095 0.000 0.928 121 M CB 1.617 34.032 32.600 -0.308 0.000 1.429 121 M HN -0.143 nan 8.290 nan 0.000 0.404 122 K N 1.442 121.851 120.400 0.014 0.000 2.276 122 K HA 0.164 4.516 4.320 0.053 0.000 0.198 122 K C -0.228 176.405 176.600 0.055 0.000 1.052 122 K CA 0.471 56.772 56.287 0.023 0.000 0.984 122 K CB 0.353 32.869 32.500 0.027 0.000 0.836 122 K HN 0.474 nan 8.250 nan 0.000 0.490 123 D N 0.387 120.845 120.400 0.097 0.000 2.549 123 D HA 0.100 4.772 4.640 0.053 0.000 0.251 123 D C -0.106 176.324 176.300 0.216 0.000 1.153 123 D CA -0.417 53.660 54.000 0.129 0.000 0.861 123 D CB 1.044 41.910 40.800 0.111 0.000 1.207 123 D HN 0.068 nan 8.370 nan 0.000 0.543 124 K N 2.936 123.480 120.400 0.240 0.000 2.444 124 K HA 0.066 4.417 4.320 0.053 0.000 0.193 124 K C 1.534 178.327 176.600 0.322 0.000 1.024 124 K CA -0.264 56.247 56.287 0.374 0.000 1.077 124 K CB 0.492 33.252 32.500 0.433 0.000 0.833 124 K HN 0.061 nan 8.250 nan 0.000 0.517 125 R N 2.277 122.905 120.500 0.213 0.000 2.094 125 R HA -0.080 4.292 4.340 0.053 0.000 0.239 125 R C -0.952 175.433 176.300 0.141 0.000 1.137 125 R CA 1.597 57.780 56.100 0.140 0.000 0.943 125 R CB -1.383 28.971 30.300 0.091 0.000 0.850 125 R HN 0.207 nan 8.270 nan 0.000 0.433 126 P HA -0.150 nan 4.420 nan 0.000 0.216 126 P C 0.673 177.990 177.300 0.028 0.000 1.153 126 P CA 1.457 64.594 63.100 0.062 0.000 0.858 126 P CB -0.157 31.562 31.700 0.032 0.000 0.789 127 Y N -1.206 119.165 120.300 0.119 0.000 2.220 127 Y HA -0.127 4.454 4.550 0.052 0.000 0.291 127 Y C 2.397 178.337 175.900 0.067 0.000 1.129 127 Y CA 0.807 58.979 58.100 0.120 0.000 1.161 127 Y CB -1.464 37.113 38.460 0.194 0.000 0.997 127 Y HN -0.260 nan 8.280 nan 0.000 0.522 128 V N 0.144 120.181 119.914 0.206 0.000 2.343 128 V HA -0.287 3.865 4.120 0.053 0.000 0.247 128 V C 1.804 177.901 176.094 0.004 0.000 1.051 128 V CA 2.131 64.514 62.300 0.138 0.000 1.036 128 V CB -0.560 31.326 31.823 0.104 0.000 0.654 128 V HN 0.339 nan 8.190 nan 0.000 0.451 129 D N -0.200 120.191 120.400 -0.015 0.000 2.117 129 D HA -0.127 4.545 4.640 0.053 0.000 0.197 129 D C 2.444 178.705 176.300 -0.065 0.000 0.987 129 D CA 1.158 55.110 54.000 -0.080 0.000 0.829 129 D CB -0.249 40.520 40.800 -0.051 0.000 0.961 129 D HN 0.372 nan 8.370 nan 0.000 0.460 130 R N 0.436 120.927 120.500 -0.014 0.000 2.075 130 R HA 0.015 4.386 4.340 0.053 0.000 0.232 130 R C 2.251 178.589 176.300 0.063 0.000 1.126 130 R CA 1.095 57.194 56.100 -0.002 0.000 0.963 130 R CB -0.228 30.064 30.300 -0.013 0.000 0.858 130 R HN 0.092 nan 8.270 nan 0.000 0.435 131 A N 1.241 124.163 122.820 0.170 0.000 1.933 131 A HA -0.141 4.211 4.320 0.053 0.000 0.218 131 A C 2.125 179.913 177.584 0.340 0.000 1.175 131 A CA 1.190 53.465 52.037 0.397 0.000 0.628 131 A CB -0.439 18.931 19.000 0.618 0.000 0.814 131 A HN 0.176 nan 8.150 nan 0.000 0.444 132 I N -0.601 119.910 120.570 -0.099 0.000 2.226 132 I HA -0.202 4.000 4.170 0.053 0.000 0.245 132 I C 2.509 178.547 176.117 -0.131 0.000 1.100 132 I CA 1.192 62.255 61.300 -0.395 0.000 1.374 132 I CB -0.296 37.332 38.000 -0.621 0.000 1.057 132 I HN 0.252 nan 8.210 nan 0.000 0.413 133 E N 0.657 120.795 120.200 -0.103 0.000 2.077 133 E HA -0.159 4.223 4.350 0.053 0.000 0.193 133 E C 2.402 178.938 176.600 -0.107 0.000 0.989 133 E CA 1.327 57.671 56.400 -0.094 0.000 0.800 133 E CB -0.252 29.398 29.700 -0.084 0.000 0.746 133 E HN 0.358 nan 8.360 nan 0.000 0.452 134 S N 0.360 115.986 115.700 -0.123 0.000 2.382 134 S HA -0.104 4.397 4.470 0.053 0.000 0.228 134 S C 2.213 176.625 174.600 -0.314 0.000 1.027 134 S CA 0.988 58.972 58.200 -0.360 0.000 0.991 134 S CB -0.161 62.646 63.200 -0.655 0.000 0.823 134 S HN 0.059 nan 8.310 nan 0.000 0.469 135 V N 1.804 121.735 119.914 0.029 0.000 2.427 135 V HA -0.122 4.030 4.120 0.053 0.000 0.248 135 V C 2.322 178.374 176.094 -0.070 0.000 1.051 135 V CA 1.538 63.910 62.300 0.120 0.000 1.048 135 V CB -0.578 31.407 31.823 0.269 0.000 0.666 135 V HN 0.369 nan 8.190 nan 0.000 0.456 136 R N -0.281 120.174 120.500 -0.075 0.000 2.189 136 R HA -0.048 4.324 4.340 0.053 0.000 0.223 136 R C 2.364 178.607 176.300 -0.094 0.000 1.092 136 R CA 0.895 56.940 56.100 -0.092 0.000 0.989 136 R CB -0.217 30.031 30.300 -0.087 0.000 0.876 136 R HN 0.487 nan 8.270 nan 0.000 0.457 137 R N 0.054 120.488 120.500 -0.110 0.000 2.236 137 R HA -0.028 4.344 4.340 0.053 0.000 0.208 137 R C 1.787 178.037 176.300 -0.083 0.000 1.036 137 R CA 1.140 57.177 56.100 -0.105 0.000 1.001 137 R CB 0.343 30.561 30.300 -0.136 0.000 0.896 137 R HN 0.201 nan 8.270 nan 0.000 0.464 138 V N -3.399 116.475 119.914 -0.067 0.000 3.502 138 V HA 0.146 4.298 4.120 0.053 0.000 0.288 138 V C 1.543 177.628 176.094 -0.014 0.000 1.461 138 V CA -0.067 62.232 62.300 -0.002 0.000 1.029 138 V CB 0.120 32.022 31.823 0.131 0.000 0.843 138 V HN -0.014 nan 8.190 nan 0.000 0.438 139 I N 1.694 122.202 120.570 -0.103 0.000 2.361 139 I HA -0.138 4.063 4.170 0.053 0.000 0.251 139 I C 2.363 178.450 176.117 -0.049 0.000 1.133 139 I CA 2.210 63.428 61.300 -0.136 0.000 1.413 139 I CB -0.285 37.608 38.000 -0.179 0.000 1.073 139 I HN 0.411 nan 8.210 nan 0.000 0.424 140 K N -0.263 120.101 120.400 -0.060 0.000 2.211 140 K HA -0.112 4.240 4.320 0.053 0.000 0.203 140 K C 1.934 178.475 176.600 -0.099 0.000 1.050 140 K CA 1.401 57.648 56.287 -0.067 0.000 0.945 140 K CB 0.014 32.468 32.500 -0.076 0.000 0.732 140 K HN 0.270 nan 8.250 nan 0.000 0.451 141 V N 1.263 121.113 119.914 -0.106 0.000 2.407 141 V HA -0.233 3.919 4.120 0.053 0.000 0.248 141 V C 2.405 178.410 176.094 -0.149 0.000 1.055 141 V CA 1.928 64.097 62.300 -0.217 0.000 1.049 141 V CB -0.544 31.190 31.823 -0.148 0.000 0.662 141 V HN 0.489 nan 8.190 nan 0.000 0.455 142 A N -0.266 122.585 122.820 0.051 0.000 1.898 142 A HA -0.202 4.150 4.320 0.053 0.000 0.216 142 A C 2.156 179.807 177.584 0.113 0.000 1.181 142 A CA 1.649 53.790 52.037 0.174 0.000 0.620 142 A CB -0.404 18.784 19.000 0.314 0.000 0.819 142 A HN 0.610 nan 8.150 nan 0.000 0.442 143 E N 0.150 120.377 120.200 0.046 0.000 2.038 143 E HA -0.206 4.176 4.350 0.053 0.000 0.195 143 E C 1.403 178.005 176.600 0.004 0.000 1.000 143 E CA 1.327 57.743 56.400 0.027 0.000 0.803 143 E CB -0.268 29.430 29.700 -0.004 0.000 0.750 143 E HN 0.520 nan 8.360 nan 0.000 0.448 144 D N -0.210 120.144 120.400 -0.077 0.000 2.218 144 D HA -0.132 4.539 4.640 0.053 0.000 0.204 144 D C 1.464 177.734 176.300 -0.050 0.000 0.976 144 D CA 1.052 54.982 54.000 -0.116 0.000 0.853 144 D CB -0.144 40.512 40.800 -0.240 0.000 0.939 144 D HN 0.367 nan 8.370 nan 0.000 0.481 145 Y N 0.005 120.264 120.300 -0.067 0.000 2.523 145 Y HA 0.140 4.720 4.550 0.051 0.000 0.279 145 Y C 1.554 177.472 175.900 0.031 0.000 1.139 145 Y CA -0.089 57.965 58.100 -0.077 0.000 1.296 145 Y CB 0.615 39.020 38.460 -0.092 0.000 1.045 145 Y HN -0.016 nan 8.280 nan 0.000 0.538 146 G N 1.668 110.577 108.800 0.182 0.000 2.272 146 G HA2 -0.262 3.730 3.960 0.053 0.000 0.280 146 G HA3 -0.262 3.730 3.960 0.053 0.000 0.280 146 G C -0.619 174.366 174.900 0.141 0.000 1.067 146 G CA -0.084 45.097 45.100 0.135 0.000 0.902 146 G HN 0.119 nan 8.290 nan 0.000 0.500 147 I N 0.120 120.792 120.570 0.168 0.000 2.433 147 I HA 0.511 4.713 4.170 0.053 0.000 0.292 147 I C 0.538 176.762 176.117 0.177 0.000 1.001 147 I CA -2.615 58.779 61.300 0.157 0.000 1.119 147 I CB 1.451 39.550 38.000 0.165 0.000 1.289 147 I HN -0.004 nan 8.210 nan 0.000 0.438 148 I N 6.502 127.165 120.570 0.155 0.000 2.471 148 I HA -0.012 4.190 4.170 0.053 0.000 0.286 148 I C -0.351 175.906 176.117 0.234 0.000 1.079 148 I CA 0.001 61.408 61.300 0.177 0.000 1.398 148 I CB -0.128 37.955 38.000 0.138 0.000 1.403 148 I HN 0.305 nan 8.210 nan 0.000 0.530 149 Y N 7.136 127.524 120.300 0.147 0.000 2.700 149 Y HA 0.663 5.244 4.550 0.050 0.000 0.333 149 Y C 0.270 176.217 175.900 0.079 0.000 1.036 149 Y CA -0.934 57.278 58.100 0.186 0.000 1.287 149 Y CB 0.293 38.878 38.460 0.209 0.000 1.132 149 Y HN 0.661 nan 8.280 nan 0.000 0.510 150 A N 6.199 129.067 122.820 0.080 0.000 2.327 150 A HA 0.641 4.993 4.320 0.053 0.000 0.283 150 A C -1.094 176.464 177.584 -0.044 0.000 1.127 150 A CA -0.654 51.403 52.037 0.032 0.000 0.810 150 A CB 0.341 19.351 19.000 0.016 0.000 1.066 150 A HN 0.779 nan 8.150 nan 0.000 0.492 151 L N 2.263 123.434 121.223 -0.085 0.000 2.294 151 L HA 0.389 4.761 4.340 0.053 0.000 0.283 151 L C 0.357 177.141 176.870 -0.144 0.000 1.015 151 L CA -0.267 54.433 54.840 -0.232 0.000 0.831 151 L CB 1.214 42.839 42.059 -0.723 0.000 1.217 151 L HN 0.877 nan 8.230 nan 0.000 0.420 152 E N 2.731 122.927 120.200 -0.006 0.000 2.313 152 E HA 0.318 4.700 4.350 0.053 0.000 0.276 152 E C -1.069 175.514 176.600 -0.028 0.000 1.031 152 E CA -0.656 55.706 56.400 -0.063 0.000 0.857 152 E CB 1.546 31.164 29.700 -0.136 0.000 1.040 152 E HN 0.328 nan 8.360 nan 0.000 0.408 153 V N 6.408 126.270 119.914 -0.086 0.000 2.348 153 V HA 0.205 4.357 4.120 0.053 0.000 0.270 153 V C 0.255 176.238 176.094 -0.185 0.000 1.037 153 V CA -0.441 61.806 62.300 -0.089 0.000 0.872 153 V CB 0.522 32.300 31.823 -0.074 0.000 1.002 153 V HN 0.547 nan 8.190 nan 0.000 0.464 154 V N 2.789 122.533 119.914 -0.283 0.000 3.096 154 V HA 0.727 4.879 4.120 0.053 0.000 0.319 154 V C 0.045 175.988 176.094 -0.252 0.000 1.103 154 V CA -1.139 60.784 62.300 -0.630 0.000 1.016 154 V CB 1.929 33.352 31.823 -0.667 0.000 1.090 154 V HN 0.872 nan 8.190 nan 0.000 0.449 155 N N 1.253 119.892 118.700 -0.102 0.000 2.354 155 N HA 0.160 4.932 4.740 0.053 0.000 0.246 155 N C 1.030 176.520 175.510 -0.033 0.000 1.285 155 N CA 0.029 53.090 53.050 0.018 0.000 0.925 155 N CB 0.224 38.803 38.487 0.153 0.000 1.174 155 N HN 0.855 nan 8.380 nan 0.000 0.478 156 R N -0.751 119.636 120.500 -0.189 0.000 2.170 156 R HA -0.142 4.230 4.340 0.053 0.000 0.242 156 R C 0.563 176.682 176.300 -0.302 0.000 1.145 156 R CA 1.465 57.386 56.100 -0.298 0.000 0.984 156 R CB -0.803 29.189 30.300 -0.512 0.000 0.869 156 R HN 0.538 nan 8.270 nan 0.000 0.455 157 F N 1.153 121.162 119.950 0.098 0.000 2.710 157 F HA 0.166 4.724 4.527 0.052 0.000 0.298 157 F C 1.766 177.639 175.800 0.123 0.000 1.137 157 F CA 0.535 58.596 58.000 0.102 0.000 1.444 157 F CB 0.127 39.192 39.000 0.107 0.000 1.111 157 F HN 0.072 nan 8.300 nan 0.000 0.580 158 E N -1.610 118.758 120.200 0.279 0.000 2.372 158 E HA 0.092 4.473 4.350 0.053 0.000 0.201 158 E C 0.842 177.598 176.600 0.260 0.000 0.938 158 E CA 0.188 56.758 56.400 0.283 0.000 0.944 158 E CB 0.647 30.602 29.700 0.425 0.000 0.937 158 E HN 0.081 nan 8.360 nan 0.000 0.495 159 Q N -1.288 118.632 119.800 0.200 0.000 2.737 159 Q HA 0.162 4.534 4.340 0.053 0.000 0.307 159 Q C -1.224 174.920 176.000 0.240 0.000 0.905 159 Q CA -0.515 55.407 55.803 0.198 0.000 0.753 159 Q CB 1.354 30.104 28.738 0.021 0.000 1.463 159 Q HN 0.294 nan 8.270 nan 0.000 0.455 160 W N 0.455 121.739 121.300 -0.027 0.000 1.583 160 W HA 0.228 4.918 4.660 0.050 0.000 0.214 160 W C 0.197 176.725 176.519 0.013 0.000 0.808 160 W CA 0.014 57.340 57.345 -0.032 0.000 0.964 160 W CB -0.300 29.126 29.460 -0.057 0.000 0.909 160 W HN 0.410 nan 8.180 nan 0.000 0.503 161 L N 1.837 122.734 121.223 -0.543 0.000 2.023 161 L HA 0.029 4.401 4.340 0.053 0.000 0.205 161 L C 0.466 177.317 176.870 -0.031 0.000 1.073 161 L CA 1.529 56.151 54.840 -0.362 0.000 0.745 161 L CB -0.469 41.419 42.059 -0.284 0.000 0.900 161 L HN -0.167 nan 8.230 nan 0.000 0.435 162 C N 0.088 119.399 119.300 0.019 0.000 2.407 162 C HA 0.242 4.734 4.460 0.053 0.000 0.328 162 C C 0.926 175.917 174.990 0.001 0.000 1.137 162 C CA -0.824 58.216 59.018 0.036 0.000 1.390 162 C CB 0.266 28.021 27.740 0.025 0.000 1.989 162 C HN 0.361 nan 8.230 nan 0.000 0.432 163 N N 0.998 119.692 118.700 -0.011 0.000 2.220 163 N HA 0.072 4.844 4.740 0.053 0.000 0.195 163 N C -0.336 175.143 175.510 -0.051 0.000 1.123 163 N CA 0.169 53.196 53.050 -0.037 0.000 0.874 163 N CB 0.477 38.942 38.487 -0.036 0.000 0.995 163 N HN 0.845 nan 8.380 nan 0.000 0.498 164 D N -1.258 119.117 120.400 -0.043 0.000 2.552 164 D HA 0.364 5.036 4.640 0.053 0.000 0.239 164 D C 0.588 176.861 176.300 -0.045 0.000 1.139 164 D CA -0.889 53.079 54.000 -0.053 0.000 0.914 164 D CB 0.757 41.523 40.800 -0.056 0.000 1.461 164 D HN -0.126 nan 8.370 nan 0.000 0.462 165 A N 0.877 123.669 122.820 -0.047 0.000 1.892 165 A HA -0.274 4.078 4.320 0.053 0.000 0.218 165 A C 1.927 179.495 177.584 -0.026 0.000 1.188 165 A CA 2.373 54.388 52.037 -0.037 0.000 0.631 165 A CB -0.845 18.138 19.000 -0.028 0.000 0.822 165 A HN 0.686 nan 8.150 nan 0.000 0.447 166 K N -0.310 120.076 120.400 -0.022 0.000 2.001 166 K HA -0.245 4.107 4.320 0.053 0.000 0.214 166 K C 1.998 178.599 176.600 0.001 0.000 1.050 166 K CA 1.968 58.249 56.287 -0.010 0.000 0.934 166 K CB -0.291 32.203 32.500 -0.011 0.000 0.718 166 K HN 0.649 nan 8.250 nan 0.000 0.443 167 E N -0.222 119.980 120.200 0.003 0.000 2.070 167 E HA -0.233 4.149 4.350 0.053 0.000 0.197 167 E C 1.992 178.614 176.600 0.037 0.000 1.004 167 E CA 1.261 57.678 56.400 0.027 0.000 0.805 167 E CB -0.183 29.534 29.700 0.029 0.000 0.744 167 E HN 0.479 nan 8.360 nan 0.000 0.451 168 A N 1.300 124.110 122.820 -0.016 0.000 1.930 168 A HA -0.161 4.191 4.320 0.053 0.000 0.217 168 A C 2.134 179.707 177.584 -0.018 0.000 1.175 168 A CA 0.958 52.950 52.037 -0.075 0.000 0.627 168 A CB -0.349 18.571 19.000 -0.134 0.000 0.815 168 A HN 0.115 nan 8.150 nan 0.000 0.443 169 I N 0.027 120.593 120.570 -0.005 0.000 2.286 169 I HA -0.227 3.975 4.170 0.053 0.000 0.248 169 I C 2.891 179.026 176.117 0.030 0.000 1.115 169 I CA 1.420 62.725 61.300 0.008 0.000 1.392 169 I CB -1.573 36.428 38.000 0.002 0.000 1.065 169 I HN 0.367 nan 8.210 nan 0.000 0.418 170 A N 0.336 123.178 122.820 0.037 0.000 1.933 170 A HA -0.241 4.110 4.320 0.053 0.000 0.218 170 A C 2.270 179.882 177.584 0.047 0.000 1.175 170 A CA 1.187 53.243 52.037 0.031 0.000 0.628 170 A CB -0.935 18.081 19.000 0.027 0.000 0.814 170 A HN 0.347 nan 8.150 nan 0.000 0.444 171 F N 0.934 120.834 119.950 -0.084 0.000 2.113 171 F HA -0.039 4.519 4.527 0.051 0.000 0.297 171 F C 2.567 178.299 175.800 -0.113 0.000 1.103 171 F CA 1.067 59.001 58.000 -0.110 0.000 1.248 171 F CB -0.588 38.295 39.000 -0.195 0.000 0.999 171 F HN 0.243 nan 8.300 nan 0.000 0.475 172 A N -0.050 122.904 122.820 0.223 0.000 1.902 172 A HA -0.201 4.150 4.320 0.053 0.000 0.217 172 A C 1.977 179.588 177.584 0.045 0.000 1.181 172 A CA 1.997 54.107 52.037 0.122 0.000 0.623 172 A CB -1.037 17.993 19.000 0.050 0.000 0.818 172 A HN 0.436 nan 8.150 nan 0.000 0.443 173 D N 0.066 120.478 120.400 0.021 0.000 2.178 173 D HA -0.044 4.628 4.640 0.053 0.000 0.201 173 D C 2.128 178.409 176.300 -0.033 0.000 0.980 173 D CA 1.381 55.379 54.000 -0.004 0.000 0.842 173 D CB -0.329 40.467 40.800 -0.005 0.000 0.948 173 D HN 0.458 nan 8.370 nan 0.000 0.472 174 A N 0.458 123.238 122.820 -0.066 0.000 1.929 174 A HA -0.079 4.273 4.320 0.053 0.000 0.216 174 A C 2.499 180.014 177.584 -0.115 0.000 1.176 174 A CA 0.805 52.772 52.037 -0.117 0.000 0.628 174 A CB -0.549 18.326 19.000 -0.209 0.000 0.816 174 A HN 0.132 nan 8.150 nan 0.000 0.444 175 V N 0.270 120.125 119.914 -0.099 0.000 2.358 175 V HA -0.168 3.984 4.120 0.053 0.000 0.246 175 V C 1.005 177.071 176.094 -0.047 0.000 1.047 175 V CA 1.538 63.796 62.300 -0.069 0.000 1.035 175 V CB -1.002 30.817 31.823 -0.006 0.000 0.658 175 V HN 0.744 nan 8.190 nan 0.000 0.452 176 D N 0.683 121.067 120.400 -0.027 0.000 2.904 176 D HA -0.176 4.495 4.640 0.053 0.000 0.231 176 D C -0.199 176.092 176.300 -0.015 0.000 1.185 176 D CA 1.017 55.007 54.000 -0.018 0.000 0.783 176 D CB -0.886 39.899 40.800 -0.025 0.000 0.961 176 D HN 0.525 nan 8.370 nan 0.000 0.409 177 S N 1.374 117.072 115.700 -0.004 0.000 2.547 177 S HA 0.690 5.192 4.470 0.053 0.000 0.281 177 S C -1.962 172.650 174.600 0.020 0.000 1.118 177 S CA -1.229 56.971 58.200 -0.001 0.000 0.947 177 S CB 2.017 65.207 63.200 -0.017 0.000 1.053 177 S HN -0.060 nan 8.310 nan 0.000 0.482 178 P HA 0.025 nan 4.420 nan 0.000 0.221 178 P C 0.900 178.236 177.300 0.060 0.000 1.145 178 P CA 1.176 64.299 63.100 0.038 0.000 0.795 178 P CB 0.149 31.867 31.700 0.031 0.000 0.775 179 A N -2.078 120.782 122.820 0.068 0.000 2.095 179 A HA 0.033 4.385 4.320 0.053 0.000 0.212 179 A C 1.043 178.716 177.584 0.149 0.000 1.162 179 A CA 0.125 52.229 52.037 0.112 0.000 0.753 179 A CB -0.840 18.234 19.000 0.123 0.000 0.840 179 A HN 0.308 nan 8.150 nan 0.000 0.468 180 C N 2.227 121.588 119.300 0.101 0.000 2.394 180 C HA 0.601 5.093 4.460 0.053 0.000 0.362 180 C C -0.120 174.929 174.990 0.099 0.000 1.268 180 C CA -0.653 58.431 59.018 0.111 0.000 1.828 180 C CB -0.795 26.966 27.740 0.035 0.000 2.442 180 C HN 0.420 nan 8.230 nan 0.000 0.549 181 K N 4.016 124.485 120.400 0.114 0.000 2.399 181 K HA 0.647 4.999 4.320 0.053 0.000 0.260 181 K C -1.031 175.586 176.600 0.028 0.000 1.049 181 K CA -0.592 55.742 56.287 0.078 0.000 0.890 181 K CB 1.492 34.058 32.500 0.110 0.000 1.430 181 K HN 0.422 nan 8.250 nan 0.000 0.459 182 V N 1.062 120.982 119.914 0.009 0.000 2.713 182 V HA 0.348 4.499 4.120 0.053 0.000 0.307 182 V C -0.264 175.820 176.094 -0.017 0.000 1.052 182 V CA -0.651 61.624 62.300 -0.040 0.000 0.967 182 V CB 1.562 33.359 31.823 -0.044 0.000 1.019 182 V HN 0.642 nan 8.190 nan 0.000 0.459 183 Q N 3.271 123.039 119.800 -0.053 0.000 2.290 183 Q HA 0.574 4.946 4.340 0.053 0.000 0.269 183 Q C -1.819 174.119 176.000 -0.102 0.000 1.016 183 Q CA -0.493 55.274 55.803 -0.059 0.000 0.754 183 Q CB 1.646 30.340 28.738 -0.073 0.000 1.247 183 Q HN 0.702 nan 8.270 nan 0.000 0.451 184 L N 1.979 123.142 121.223 -0.099 0.000 2.400 184 L HA 0.622 4.994 4.340 0.053 0.000 0.264 184 L C -0.353 176.277 176.870 -0.400 0.000 1.061 184 L CA -0.756 53.991 54.840 -0.155 0.000 0.799 184 L CB 1.428 43.483 42.059 -0.007 0.000 1.240 184 L HN 0.678 nan 8.230 nan 0.000 0.461 185 D N -0.726 119.507 120.400 -0.278 0.000 2.763 185 D HA 0.076 4.748 4.640 0.053 0.000 0.235 185 D C 0.743 176.977 176.300 -0.110 0.000 1.334 185 D CA -0.219 53.657 54.000 -0.207 0.000 0.950 185 D CB 1.873 42.780 40.800 0.178 0.000 1.433 185 D HN 0.663 nan 8.370 nan 0.000 0.580 186 T N 1.371 115.834 114.554 -0.152 0.000 2.778 186 T HA -0.217 4.164 4.350 0.053 0.000 0.269 186 T C 1.831 176.605 174.700 0.123 0.000 1.050 186 T CA 0.875 63.012 62.100 0.062 0.000 1.137 186 T CB -0.476 68.424 68.868 0.053 0.000 0.860 186 T HN 0.389 nan 8.240 nan 0.000 0.468 187 F N 2.466 122.376 119.950 -0.067 0.000 2.102 187 F HA -0.079 4.479 4.527 0.052 0.000 0.298 187 F C 2.491 178.194 175.800 -0.162 0.000 1.105 187 F CA 1.432 59.350 58.000 -0.137 0.000 1.239 187 F CB -0.551 38.289 39.000 -0.266 0.000 0.991 187 F HN 0.214 nan 8.300 nan 0.000 0.474 188 H N -0.257 118.699 119.070 -0.191 0.000 2.436 188 H HA -0.010 4.578 4.556 0.054 0.000 0.294 188 H C 2.310 177.496 175.328 -0.237 0.000 1.048 188 H CA 1.652 57.520 56.048 -0.300 0.000 1.353 188 H CB -0.475 29.234 29.762 -0.089 0.000 1.414 188 H HN 0.366 nan 8.280 nan 0.000 0.536 189 M N 0.540 120.103 119.600 -0.062 0.000 2.117 189 M HA -0.161 4.351 4.480 0.053 0.000 0.262 189 M C 2.129 178.223 176.300 -0.343 0.000 1.065 189 M CA 1.396 56.594 55.300 -0.170 0.000 1.114 189 M CB -0.306 32.244 32.600 -0.084 0.000 1.361 189 M HN 0.109 nan 8.290 nan 0.000 0.408 190 N N 0.762 119.361 118.700 -0.168 0.000 2.430 190 N HA -0.108 4.664 4.740 0.053 0.000 0.186 190 N C 1.148 176.551 175.510 -0.177 0.000 1.032 190 N CA 1.191 54.179 53.050 -0.104 0.000 0.893 190 N CB -0.036 38.527 38.487 0.126 0.000 0.957 190 N HN 0.368 nan 8.380 nan 0.000 0.442 191 I N -0.663 119.779 120.570 -0.214 0.000 2.685 191 I HA 0.005 4.207 4.170 0.053 0.000 0.251 191 I C 1.803 177.836 176.117 -0.140 0.000 1.102 191 I CA 0.434 61.642 61.300 -0.155 0.000 1.442 191 I CB -0.041 37.867 38.000 -0.152 0.000 1.194 191 I HN 0.033 nan 8.210 nan 0.000 0.448 192 E N 0.677 120.784 120.200 -0.155 0.000 2.190 192 E HA 0.043 4.425 4.350 0.053 0.000 0.191 192 E C 0.334 176.835 176.600 -0.166 0.000 0.978 192 E CA 0.467 56.784 56.400 -0.138 0.000 0.839 192 E CB 0.028 29.662 29.700 -0.111 0.000 0.787 192 E HN 0.367 nan 8.360 nan 0.000 0.473 193 E N 1.004 121.056 120.200 -0.246 0.000 2.259 193 E HA 0.028 4.410 4.350 0.053 0.000 0.281 193 E C 0.801 177.219 176.600 -0.303 0.000 1.037 193 E CA 0.016 56.246 56.400 -0.284 0.000 0.854 193 E CB 1.583 31.052 29.700 -0.385 0.000 1.051 193 E HN -0.061 nan 8.360 nan 0.000 0.409 194 T N 1.402 115.839 114.554 -0.195 0.000 2.904 194 T HA -0.093 4.289 4.350 0.053 0.000 0.267 194 T C 0.703 175.310 174.700 -0.156 0.000 1.059 194 T CA 1.003 63.014 62.100 -0.148 0.000 1.137 194 T CB 0.209 69.025 68.868 -0.086 0.000 0.879 194 T HN 0.285 nan 8.240 nan 0.000 0.467 195 S N -0.755 114.843 115.700 -0.170 0.000 2.672 195 S HA 0.480 4.982 4.470 0.053 0.000 0.291 195 S C 0.159 174.689 174.600 -0.116 0.000 1.145 195 S CA -0.799 57.340 58.200 -0.101 0.000 1.013 195 S CB 0.314 63.497 63.200 -0.027 0.000 1.017 195 S HN 0.235 nan 8.310 nan 0.000 0.487 196 F N 3.420 123.347 119.950 -0.038 0.000 2.075 196 F HA 0.014 4.573 4.527 0.053 0.000 0.297 196 F C 2.645 178.433 175.800 -0.020 0.000 1.113 196 F CA 1.775 59.753 58.000 -0.036 0.000 1.218 196 F CB -0.246 38.717 39.000 -0.060 0.000 0.984 196 F HN 0.599 nan 8.300 nan 0.000 0.472 197 R N 0.692 121.305 120.500 0.189 0.000 2.094 197 R HA -0.205 4.167 4.340 0.053 0.000 0.239 197 R C 1.894 178.225 176.300 0.052 0.000 1.137 197 R CA 2.312 58.470 56.100 0.095 0.000 0.943 197 R CB -0.513 29.831 30.300 0.073 0.000 0.850 197 R HN 0.186 nan 8.270 nan 0.000 0.433 198 D N 0.048 120.468 120.400 0.033 0.000 2.144 198 D HA -0.144 4.528 4.640 0.053 0.000 0.199 198 D C 1.749 178.050 176.300 0.003 0.000 0.984 198 D CA 1.487 55.493 54.000 0.010 0.000 0.834 198 D CB -0.309 40.489 40.800 -0.003 0.000 0.955 198 D HN 0.448 nan 8.370 nan 0.000 0.465 199 A N 1.131 123.949 122.820 -0.002 0.000 1.902 199 A HA -0.149 4.203 4.320 0.053 0.000 0.217 199 A C 2.182 179.774 177.584 0.015 0.000 1.181 199 A CA 0.869 52.902 52.037 -0.006 0.000 0.623 199 A CB -0.438 18.546 19.000 -0.026 0.000 0.818 199 A HN 0.114 nan 8.150 nan 0.000 0.443 200 I N -0.058 120.533 120.570 0.035 0.000 2.315 200 I HA -0.163 4.039 4.170 0.053 0.000 0.248 200 I C 2.364 178.474 176.117 -0.013 0.000 1.117 200 I CA 1.047 62.353 61.300 0.011 0.000 1.404 200 I CB -1.211 36.787 38.000 -0.002 0.000 1.071 200 I HN 0.297 nan 8.210 nan 0.000 0.419 201 L N 0.526 121.750 121.223 0.001 0.000 2.141 201 L HA -0.114 4.258 4.340 0.053 0.000 0.209 201 L C 2.600 179.471 176.870 0.001 0.000 1.094 201 L CA 1.043 55.884 54.840 0.002 0.000 0.763 201 L CB -0.589 41.475 42.059 0.008 0.000 0.908 201 L HN 0.162 nan 8.230 nan 0.000 0.437 202 A N -1.330 121.490 122.820 -0.000 0.000 2.119 202 A HA -0.140 4.212 4.320 0.053 0.000 0.217 202 A C 2.023 179.606 177.584 -0.001 0.000 1.153 202 A CA 0.977 53.014 52.037 -0.001 0.000 0.692 202 A CB -0.711 18.286 19.000 -0.004 0.000 0.799 202 A HN 0.552 nan 8.150 nan 0.000 0.458 203 C N -0.019 119.277 119.300 -0.006 0.000 2.673 203 C HA 0.216 4.708 4.460 0.053 0.000 0.274 203 C C 1.106 176.096 174.990 -0.001 0.000 1.276 203 C CA -0.728 58.284 59.018 -0.009 0.000 1.701 203 C CB -1.808 25.917 27.740 -0.026 0.000 1.836 203 C HN 0.557 nan 8.230 nan 0.000 0.596 204 K N 1.225 121.629 120.400 0.007 0.000 2.491 204 K HA 0.237 4.589 4.320 0.053 0.000 0.279 204 K C 1.323 177.947 176.600 0.040 0.000 1.026 204 K CA 1.296 57.598 56.287 0.025 0.000 1.070 204 K CB -0.113 32.401 32.500 0.023 0.000 0.887 204 K HN 0.519 nan 8.250 nan 0.000 0.481 205 G N 3.742 112.581 108.800 0.065 0.000 2.189 205 G HA2 -0.316 3.676 3.960 0.053 0.000 0.267 205 G HA3 -0.316 3.676 3.960 0.053 0.000 0.267 205 G C 0.396 175.338 174.900 0.070 0.000 0.975 205 G CA 0.913 46.055 45.100 0.069 0.000 0.644 205 G HN 0.735 nan 8.290 nan 0.000 0.537 206 K N -1.332 119.106 120.400 0.064 0.000 2.483 206 K HA 0.378 4.730 4.320 0.053 0.000 0.206 206 K C 0.473 177.111 176.600 0.062 0.000 1.086 206 K CA -0.393 55.928 56.287 0.057 0.000 1.052 206 K CB 0.763 33.283 32.500 0.033 0.000 0.904 206 K HN 0.313 nan 8.250 nan 0.000 0.557 207 M N 0.902 120.547 119.600 0.075 0.000 2.105 207 M HA 0.189 4.700 4.480 0.053 0.000 0.350 207 M C 0.814 177.239 176.300 0.209 0.000 1.308 207 M CA 0.177 55.501 55.300 0.040 0.000 1.108 207 M CB 1.227 33.705 32.600 -0.203 0.000 1.622 207 M HN 0.167 nan 8.290 nan 0.000 0.468 208 G N 2.413 111.323 108.800 0.183 0.000 2.796 208 G HA2 0.080 4.072 3.960 0.053 0.000 0.210 208 G HA3 0.080 4.072 3.960 0.053 0.000 0.210 208 G C -0.195 174.920 174.900 0.358 0.000 1.146 208 G CA 0.201 45.450 45.100 0.248 0.000 0.779 208 G HN 0.687 nan 8.290 nan 0.000 0.535 209 H N -1.880 117.302 119.070 0.186 0.000 2.987 209 H HA 0.569 5.157 4.556 0.053 0.000 0.316 209 H C -2.455 172.989 175.328 0.194 0.000 1.380 209 H CA -1.817 54.358 56.048 0.212 0.000 1.160 209 H CB 1.330 31.122 29.762 0.051 0.000 1.865 209 H HN -0.081 nan 8.280 nan 0.000 0.521 210 F N 2.466 122.064 119.950 -0.587 0.000 2.605 210 F HA 0.388 4.947 4.527 0.053 0.000 0.320 210 F C -1.292 174.308 175.800 -0.334 0.000 1.159 210 F CA -0.260 57.504 58.000 -0.394 0.000 0.999 210 F CB 1.292 40.168 39.000 -0.207 0.000 1.258 210 F HN 0.660 nan 8.300 nan 0.000 0.464 211 H N 5.689 124.385 119.070 -0.624 0.000 2.472 211 H HA 0.652 5.239 4.556 0.053 0.000 0.338 211 H C -0.977 174.161 175.328 -0.317 0.000 1.133 211 H CA -1.027 54.812 56.048 -0.348 0.000 1.216 211 H CB 1.906 31.533 29.762 -0.224 0.000 1.497 211 H HN 0.423 nan 8.280 nan 0.000 0.500 212 L N 2.362 123.612 121.223 0.044 0.000 2.341 212 L HA 0.628 5.000 4.340 0.053 0.000 0.278 212 L C 0.156 177.091 176.870 0.109 0.000 1.005 212 L CA -0.579 54.352 54.840 0.151 0.000 0.818 212 L CB 1.959 44.147 42.059 0.215 0.000 1.259 212 L HN 0.775 nan 8.230 nan 0.000 0.418 213 G N 1.542 110.501 108.800 0.264 0.000 2.733 213 G HA2 0.348 4.340 3.960 0.053 0.000 0.297 213 G HA3 0.348 4.340 3.960 0.053 0.000 0.297 213 G C -1.179 173.914 174.900 0.322 0.000 1.452 213 G CA -0.522 44.688 45.100 0.183 0.000 0.940 213 G HN 0.329 nan 8.290 nan 0.000 0.547 214 E N 0.394 120.757 120.200 0.272 0.000 2.585 214 E HA 0.371 4.753 4.350 0.053 0.000 0.256 214 E C 1.879 178.613 176.600 0.224 0.000 1.383 214 E CA 0.249 56.807 56.400 0.263 0.000 1.029 214 E CB 0.746 30.561 29.700 0.193 0.000 1.044 214 E HN 0.563 nan 8.360 nan 0.000 0.595 215 A N 1.451 124.371 122.820 0.166 0.000 1.908 215 A HA -0.243 4.108 4.320 0.053 0.000 0.218 215 A C 1.167 178.933 177.584 0.303 0.000 1.181 215 A CA 2.260 54.413 52.037 0.194 0.000 0.627 215 A CB -0.626 18.438 19.000 0.106 0.000 0.818 215 A HN 0.592 nan 8.150 nan 0.000 0.445 216 N N -1.759 117.050 118.700 0.181 0.000 2.321 216 N HA 0.158 4.930 4.740 0.053 0.000 0.242 216 N C 0.066 175.568 175.510 -0.014 0.000 1.141 216 N CA 0.030 53.153 53.050 0.121 0.000 0.864 216 N CB 0.058 38.584 38.487 0.066 0.000 1.100 216 N HN 0.459 nan 8.380 nan 0.000 0.510 217 R N -1.046 119.429 120.500 -0.042 0.000 3.776 217 R HA -0.140 4.232 4.340 0.053 0.000 0.312 217 R C -0.646 175.602 176.300 -0.087 0.000 1.181 217 R CA 0.423 56.426 56.100 -0.162 0.000 0.836 217 R CB -2.519 27.584 30.300 -0.329 0.000 1.324 217 R HN 0.379 nan 8.270 nan 0.000 0.501 218 L N 0.840 122.049 121.223 -0.022 0.000 2.468 218 L HA 0.379 4.751 4.340 0.053 0.000 0.254 218 L C -1.675 175.179 176.870 -0.027 0.000 1.171 218 L CA -2.125 52.700 54.840 -0.026 0.000 0.809 218 L CB 0.246 42.300 42.059 -0.007 0.000 1.155 218 L HN -0.298 nan 8.230 nan 0.000 0.473 219 P HA 0.024 nan 4.420 nan 0.000 0.264 219 P C -2.376 174.861 177.300 -0.105 0.000 1.193 219 P CA -0.695 62.350 63.100 -0.092 0.000 0.763 219 P CB -0.111 31.534 31.700 -0.092 0.000 0.810 220 P HA -0.058 nan 4.420 nan 0.000 0.262 220 P C 0.832 177.744 177.300 -0.646 0.000 1.182 220 P CA 1.088 64.003 63.100 -0.308 0.000 0.761 220 P CB 0.295 31.661 31.700 -0.558 0.000 0.795 221 G N 2.977 111.291 108.800 -0.810 0.000 2.195 221 G HA2 -0.210 3.782 3.960 0.053 0.000 0.224 221 G HA3 -0.210 3.782 3.960 0.053 0.000 0.224 221 G C 0.733 175.256 174.900 -0.629 0.000 0.990 221 G CA -0.075 44.128 45.100 -1.496 0.000 0.639 221 G HN 0.541 nan 8.290 nan 0.000 0.514 222 E N 0.062 120.095 120.200 -0.277 0.000 2.460 222 E HA 0.348 4.730 4.350 0.053 0.000 0.200 222 E C 1.634 178.217 176.600 -0.029 0.000 1.011 222 E CA 0.411 56.730 56.400 -0.135 0.000 0.912 222 E CB 0.657 30.301 29.700 -0.093 0.000 0.953 222 E HN 0.527 nan 8.360 nan 0.000 0.494 223 G N 0.783 109.618 108.800 0.058 0.000 3.122 223 G HA2 0.159 4.151 3.960 0.053 0.000 0.180 223 G HA3 0.159 4.151 3.960 0.053 0.000 0.180 223 G C 0.427 175.397 174.900 0.117 0.000 1.279 223 G CA -0.520 44.638 45.100 0.097 0.000 0.987 223 G HN 0.061 nan 8.290 nan 0.000 0.589 224 R N -0.760 119.779 120.500 0.065 0.000 2.362 224 R HA 0.329 4.701 4.340 0.053 0.000 0.227 224 R C 0.407 176.634 176.300 -0.122 0.000 0.905 224 R CA -0.380 55.724 56.100 0.008 0.000 1.067 224 R CB -0.268 30.034 30.300 0.004 0.000 1.078 224 R HN 0.220 nan 8.270 nan 0.000 0.516 225 L N 3.639 124.699 121.223 -0.272 0.000 2.506 225 L HA 0.097 4.469 4.340 0.053 0.000 0.281 225 L C -1.585 174.765 176.870 -0.866 0.000 1.228 225 L CA -1.293 53.129 54.840 -0.697 0.000 0.850 225 L CB 0.219 41.608 42.059 -1.117 0.000 1.110 225 L HN 0.000 nan 8.230 nan 0.000 0.496 226 P HA -0.042 nan 4.420 nan 0.000 0.241 226 P C 0.300 177.344 177.300 -0.426 0.000 1.760 226 P CA 0.010 62.819 63.100 -0.485 0.000 1.081 226 P CB -0.226 31.234 31.700 -0.400 0.000 1.975 227 W N 1.019 122.338 121.300 0.031 0.000 2.342 227 W HA -0.146 4.546 4.660 0.053 0.000 0.297 227 W C 1.815 178.468 176.519 0.222 0.000 1.213 227 W CA 0.531 57.992 57.345 0.193 0.000 1.251 227 W CB -0.687 29.048 29.460 0.457 0.000 1.136 227 W HN 0.188 nan 8.180 nan 0.000 0.526 228 D N 0.033 120.624 120.400 0.318 0.000 2.117 228 D HA -0.211 4.461 4.640 0.053 0.000 0.197 228 D C 1.840 178.231 176.300 0.152 0.000 0.987 228 D CA 1.593 55.722 54.000 0.215 0.000 0.829 228 D CB -0.591 40.286 40.800 0.129 0.000 0.961 228 D HN 0.329 nan 8.370 nan 0.000 0.460 229 E N 0.213 120.452 120.200 0.065 0.000 2.051 229 E HA -0.158 4.224 4.350 0.053 0.000 0.192 229 E C 2.141 178.750 176.600 0.015 0.000 0.991 229 E CA 0.644 57.058 56.400 0.023 0.000 0.799 229 E CB 0.114 29.799 29.700 -0.025 0.000 0.748 229 E HN 0.066 nan 8.360 nan 0.000 0.449 230 I N 0.533 121.072 120.570 -0.051 0.000 2.099 230 I HA -0.268 3.934 4.170 0.053 0.000 0.239 230 I C 2.306 178.341 176.117 -0.137 0.000 1.066 230 I CA 1.508 62.743 61.300 -0.109 0.000 1.324 230 I CB -1.517 36.361 38.000 -0.204 0.000 1.037 230 I HN 0.162 nan 8.210 nan 0.000 0.401 231 F N 1.084 121.098 119.950 0.107 0.000 2.365 231 F HA -0.022 4.537 4.527 0.053 0.000 0.300 231 F C 2.587 178.392 175.800 0.009 0.000 1.090 231 F CA 1.014 59.039 58.000 0.042 0.000 1.408 231 F CB -0.924 38.099 39.000 0.038 0.000 1.060 231 F HN 0.090 nan 8.300 nan 0.000 0.534 232 G N -0.281 108.620 108.800 0.168 0.000 2.408 232 G HA2 -0.142 3.850 3.960 0.053 0.000 0.217 232 G HA3 -0.142 3.850 3.960 0.053 0.000 0.217 232 G C 1.886 176.820 174.900 0.056 0.000 1.150 232 G CA 0.715 45.874 45.100 0.098 0.000 0.776 232 G HN 0.409 nan 8.290 nan 0.000 0.542 233 A N 0.549 123.387 122.820 0.030 0.000 1.930 233 A HA 0.163 4.515 4.320 0.053 0.000 0.217 233 A C 2.401 179.970 177.584 -0.024 0.000 1.175 233 A CA 1.018 53.057 52.037 0.004 0.000 0.627 233 A CB -0.342 18.659 19.000 0.001 0.000 0.815 233 A HN 0.342 nan 8.150 nan 0.000 0.443 234 L N -0.732 120.454 121.223 -0.061 0.000 2.093 234 L HA -0.185 4.187 4.340 0.053 0.000 0.208 234 L C 2.532 179.428 176.870 0.042 0.000 1.085 234 L CA 1.583 56.382 54.840 -0.068 0.000 0.755 234 L CB -0.404 41.572 42.059 -0.139 0.000 0.904 234 L HN 0.351 nan 8.230 nan 0.000 0.435 235 K N -0.115 120.321 120.400 0.060 0.000 2.097 235 K HA -0.197 4.155 4.320 0.053 0.000 0.205 235 K C 2.003 178.628 176.600 0.042 0.000 1.050 235 K CA 1.111 57.434 56.287 0.059 0.000 0.938 235 K CB -0.074 32.459 32.500 0.056 0.000 0.718 235 K HN 0.271 nan 8.250 nan 0.000 0.442 236 E N 1.074 121.295 120.200 0.035 0.000 2.160 236 E HA -0.177 4.205 4.350 0.053 0.000 0.195 236 E C 1.749 178.366 176.600 0.028 0.000 0.991 236 E CA 1.152 57.568 56.400 0.027 0.000 0.810 236 E CB -0.002 29.712 29.700 0.023 0.000 0.742 236 E HN 0.442 nan 8.360 nan 0.000 0.466 237 I N -4.238 116.351 120.570 0.031 0.000 3.883 237 I HA 0.356 4.558 4.170 0.053 0.000 0.326 237 I C 1.127 177.281 176.117 0.063 0.000 1.283 237 I CA 0.464 61.788 61.300 0.039 0.000 1.161 237 I CB 0.407 38.424 38.000 0.028 0.000 1.012 237 I HN 0.085 nan 8.210 nan 0.000 0.421 238 G N 1.646 110.485 108.800 0.064 0.000 2.198 238 G HA2 -0.367 3.624 3.960 0.053 0.000 0.260 238 G HA3 -0.367 3.624 3.960 0.053 0.000 0.260 238 G C 0.071 175.026 174.900 0.093 0.000 1.025 238 G CA 0.318 45.455 45.100 0.062 0.000 0.769 238 G HN 0.722 nan 8.290 nan 0.000 0.507 239 Y N 0.654 120.941 120.300 -0.022 0.000 2.677 239 Y HA 0.345 4.927 4.550 0.053 0.000 0.335 239 Y C 1.099 176.997 175.900 -0.004 0.000 1.162 239 Y CA 0.576 58.662 58.100 -0.024 0.000 1.483 239 Y CB 0.730 39.143 38.460 -0.078 0.000 1.209 239 Y HN 0.149 nan 8.280 nan 0.000 0.528 240 D N 3.735 123.860 120.400 -0.458 0.000 2.479 240 D HA 0.207 4.879 4.640 0.053 0.000 0.218 240 D C 0.774 176.741 176.300 -0.554 0.000 1.177 240 D CA 0.235 54.003 54.000 -0.386 0.000 0.830 240 D CB 0.097 40.795 40.800 -0.170 0.000 1.014 240 D HN 0.722 nan 8.370 nan 0.000 0.503 241 G N -0.452 107.621 108.800 -1.211 0.000 2.553 241 G HA2 0.323 4.315 3.960 0.053 0.000 0.278 241 G HA3 0.323 4.315 3.960 0.053 0.000 0.278 241 G C 0.237 174.956 174.900 -0.302 0.000 1.349 241 G CA -0.173 44.498 45.100 -0.715 0.000 1.037 241 G HN 0.239 nan 8.290 nan 0.000 0.508 242 T N -2.133 112.491 114.554 0.117 0.000 2.918 242 T HA 0.462 4.843 4.350 0.053 0.000 0.302 242 T C -0.369 174.627 174.700 0.493 0.000 1.045 242 T CA -0.079 62.199 62.100 0.296 0.000 1.114 242 T CB 0.999 70.065 68.868 0.330 0.000 0.965 242 T HN 0.198 nan 8.240 nan 0.000 0.540 243 I N 2.384 123.203 120.570 0.416 0.000 2.500 243 I HA 0.431 4.633 4.170 0.053 0.000 0.286 243 I C -0.671 175.680 176.117 0.389 0.000 1.063 243 I CA -0.703 60.854 61.300 0.429 0.000 1.062 243 I CB 2.211 40.462 38.000 0.420 0.000 1.223 243 I HN 0.536 nan 8.210 nan 0.000 0.435 244 V N 6.490 126.636 119.914 0.386 0.000 2.540 244 V HA 0.540 4.692 4.120 0.053 0.000 0.302 244 V C 0.104 176.298 176.094 0.167 0.000 1.035 244 V CA -0.780 61.721 62.300 0.336 0.000 0.873 244 V CB 1.922 34.053 31.823 0.513 0.000 0.992 244 V HN 0.761 nan 8.190 nan 0.000 0.428 245 M N 2.536 122.167 119.600 0.052 0.000 2.249 245 M HA 0.653 5.165 4.480 0.053 0.000 0.351 245 M C -0.182 175.964 176.300 -0.258 0.000 1.180 245 M CA 0.139 55.393 55.300 -0.077 0.000 1.127 245 M CB 1.073 33.634 32.600 -0.066 0.000 1.546 245 M HN 0.675 nan 8.290 nan 0.000 0.461 246 E N 3.730 123.696 120.200 -0.389 0.000 3.374 246 E HA 0.441 4.823 4.350 0.053 0.000 0.223 246 E C -2.706 173.426 176.600 -0.779 0.000 1.210 246 E CA -1.906 54.096 56.400 -0.664 0.000 0.987 246 E CB 1.055 30.221 29.700 -0.890 0.000 1.322 246 E HN 0.484 nan 8.360 nan 0.000 0.404 247 P HA 0.265 nan 4.420 nan 0.000 0.292 247 P C -1.174 175.742 177.300 -0.640 0.000 1.287 247 P CA -0.260 62.562 63.100 -0.463 0.000 0.800 247 P CB 0.329 31.916 31.700 -0.189 0.000 0.945 248 F N 2.637 122.467 119.950 -0.199 0.000 2.434 248 F HA 0.437 4.995 4.527 0.053 0.000 0.355 248 F C 1.145 176.813 175.800 -0.219 0.000 1.115 248 F CA -0.228 57.635 58.000 -0.228 0.000 1.010 248 F CB 1.334 40.159 39.000 -0.290 0.000 1.234 248 F HN 0.165 nan 8.300 nan 0.000 0.439 249 M N 1.314 120.871 119.600 -0.071 0.000 2.279 249 M HA 0.284 4.796 4.480 0.053 0.000 0.306 249 M C 0.159 176.395 176.300 -0.107 0.000 0.965 249 M CA 0.139 55.379 55.300 -0.100 0.000 1.038 249 M CB 0.847 33.369 32.600 -0.129 0.000 1.636 249 M HN 0.278 nan 8.290 nan 0.000 0.574 250 R N 2.221 122.653 120.500 -0.114 0.000 2.393 250 R HA 0.378 4.750 4.340 0.053 0.000 0.310 250 R C -0.271 175.969 176.300 -0.099 0.000 0.968 250 R CA -0.497 55.540 56.100 -0.105 0.000 0.867 250 R CB 1.653 31.882 30.300 -0.118 0.000 1.124 250 R HN 0.114 nan 8.270 nan 0.000 0.450 251 K N 0.274 120.631 120.400 -0.072 0.000 2.177 251 K HA 0.614 4.966 4.320 0.053 0.000 0.238 251 K C 0.546 177.127 176.600 -0.031 0.000 1.015 251 K CA -0.142 56.112 56.287 -0.054 0.000 0.922 251 K CB 1.216 33.715 32.500 -0.001 0.000 1.127 251 K HN 0.539 nan 8.250 nan 0.000 0.469 252 G N -0.832 107.971 108.800 0.005 0.000 2.254 252 G HA2 -0.182 3.810 3.960 0.053 0.000 0.225 252 G HA3 -0.182 3.810 3.960 0.053 0.000 0.225 252 G C 0.322 175.222 174.900 0.001 0.000 1.003 252 G CA -0.150 44.958 45.100 0.013 0.000 0.622 252 G HN 1.004 nan 8.290 nan 0.000 0.507 253 G N -0.527 108.248 108.800 -0.041 0.000 2.705 253 G HA2 0.586 4.578 3.960 0.053 0.000 0.299 253 G HA3 0.586 4.578 3.960 0.053 0.000 0.299 253 G C 1.043 175.911 174.900 -0.054 0.000 1.315 253 G CA 1.044 46.112 45.100 -0.053 0.000 1.045 253 G HN 0.558 nan 8.290 nan 0.000 0.517 254 S N -1.165 114.512 115.700 -0.039 0.000 2.382 254 S HA -0.138 4.364 4.470 0.053 0.000 0.228 254 S C 2.618 177.170 174.600 -0.080 0.000 1.027 254 S CA 1.153 59.381 58.200 0.046 0.000 0.991 254 S CB -0.227 63.116 63.200 0.237 0.000 0.823 254 S HN 0.329 nan 8.310 nan 0.000 0.469 255 V N 1.969 121.612 119.914 -0.452 0.000 2.287 255 V HA -0.201 3.951 4.120 0.053 0.000 0.248 255 V C 2.438 178.285 176.094 -0.411 0.000 1.053 255 V CA 2.056 63.932 62.300 -0.706 0.000 1.027 255 V CB -1.108 30.221 31.823 -0.823 0.000 0.646 255 V HN 0.445 nan 8.190 nan 0.000 0.447 256 S N -0.275 115.237 115.700 -0.313 0.000 2.359 256 S HA -0.307 4.195 4.470 0.053 0.000 0.223 256 S C 2.081 176.437 174.600 -0.407 0.000 1.039 256 S CA 2.117 60.125 58.200 -0.320 0.000 1.042 256 S CB -0.504 62.578 63.200 -0.197 0.000 0.915 256 S HN 0.579 nan 8.310 nan 0.000 0.439 257 R N 1.393 121.769 120.500 -0.207 0.000 2.091 257 R HA -0.125 4.247 4.340 0.053 0.000 0.238 257 R C 2.358 178.560 176.300 -0.164 0.000 1.136 257 R CA 1.451 57.491 56.100 -0.100 0.000 0.959 257 R CB -0.532 29.859 30.300 0.153 0.000 0.856 257 R HN 0.400 nan 8.270 nan 0.000 0.437 258 A N 0.419 123.176 122.820 -0.106 0.000 1.933 258 A HA -0.095 4.257 4.320 0.053 0.000 0.218 258 A C 1.966 179.468 177.584 -0.137 0.000 1.175 258 A CA 1.583 53.569 52.037 -0.086 0.000 0.628 258 A CB -0.291 18.830 19.000 0.201 0.000 0.814 258 A HN 0.356 nan 8.150 nan 0.000 0.444 259 V N -3.870 115.847 119.914 -0.329 0.000 3.514 259 V HA 0.544 4.696 4.120 0.053 0.000 0.301 259 V C 1.141 176.952 176.094 -0.472 0.000 1.346 259 V CA 0.359 62.401 62.300 -0.430 0.000 1.156 259 V CB -0.937 30.322 31.823 -0.940 0.000 1.029 259 V HN 1.449 nan 8.190 nan 0.000 0.428 260 G N 0.603 109.013 108.800 -0.650 0.000 2.246 260 G HA2 -0.203 3.789 3.960 0.053 0.000 0.273 260 G HA3 -0.203 3.789 3.960 0.053 0.000 0.273 260 G C 0.004 174.135 174.900 -1.283 0.000 1.055 260 G CA 0.227 44.682 45.100 -1.075 0.000 0.851 260 G HN 0.917 nan 8.290 nan 0.000 0.500 261 V N 0.066 119.356 119.914 -1.040 0.000 2.322 261 V HA 0.332 4.484 4.120 0.053 0.000 0.258 261 V C 1.090 176.899 176.094 -0.476 0.000 1.074 261 V CA -0.007 61.931 62.300 -0.603 0.000 0.909 261 V CB -0.143 31.472 31.823 -0.347 0.000 1.090 261 V HN 0.515 nan 8.190 nan 0.000 0.486 262 W N 4.370 125.642 121.300 -0.047 0.000 3.211 262 W HA 0.266 4.957 4.660 0.052 0.000 0.292 262 W C 1.098 177.595 176.519 -0.035 0.000 1.268 262 W CA -0.828 56.492 57.345 -0.041 0.000 1.702 262 W CB 0.456 29.892 29.460 -0.040 0.000 1.092 262 W HN 0.481 nan 8.180 nan 0.000 0.643 263 R N 0.344 120.919 120.500 0.124 0.000 2.740 263 R HA 0.324 4.696 4.340 0.053 0.000 0.273 263 R C -1.365 174.942 176.300 0.013 0.000 0.998 263 R CA -0.959 55.182 56.100 0.070 0.000 0.900 263 R CB 1.088 31.427 30.300 0.066 0.000 1.223 263 R HN -0.273 nan 8.270 nan 0.000 0.466 264 D N 1.797 122.199 120.400 0.004 0.000 2.450 264 D HA 0.025 4.697 4.640 0.053 0.000 0.247 264 D C 0.425 176.709 176.300 -0.026 0.000 1.162 264 D CA 0.135 54.123 54.000 -0.020 0.000 0.879 264 D CB 0.804 41.594 40.800 -0.018 0.000 1.163 264 D HN 0.519 nan 8.370 nan 0.000 0.472 265 M N 2.064 121.637 119.600 -0.045 0.000 2.308 265 M HA 0.001 4.513 4.480 0.053 0.000 0.269 265 M C 1.560 177.830 176.300 -0.050 0.000 1.040 265 M CA 0.181 55.455 55.300 -0.044 0.000 1.024 265 M CB -0.369 32.199 32.600 -0.055 0.000 1.465 265 M HN 0.486 nan 8.290 nan 0.000 0.517 266 S N -0.097 115.566 115.700 -0.062 0.000 2.558 266 S HA 0.030 4.531 4.470 0.053 0.000 0.217 266 S C 0.840 175.411 174.600 -0.049 0.000 0.975 266 S CA 0.257 58.414 58.200 -0.071 0.000 0.912 266 S CB -0.596 62.542 63.200 -0.103 0.000 0.776 266 S HN 0.677 nan 8.310 nan 0.000 0.526 267 N N 0.575 119.254 118.700 -0.035 0.000 2.747 267 N HA -0.192 4.580 4.740 0.053 0.000 0.249 267 N C 0.642 176.138 175.510 -0.024 0.000 1.107 267 N CA 0.234 53.270 53.050 -0.024 0.000 0.707 267 N CB -1.592 36.882 38.487 -0.020 0.000 1.054 267 N HN 1.084 nan 8.380 nan 0.000 0.555 268 G N -1.193 107.590 108.800 -0.029 0.000 2.198 268 G HA2 -0.169 3.823 3.960 0.053 0.000 0.260 268 G HA3 -0.169 3.823 3.960 0.053 0.000 0.260 268 G C 0.289 175.173 174.900 -0.026 0.000 1.025 268 G CA 0.689 45.774 45.100 -0.025 0.000 0.769 268 G HN 1.146 nan 8.290 nan 0.000 0.507 269 A N 0.217 123.015 122.820 -0.037 0.000 2.531 269 A HA 0.615 4.967 4.320 0.053 0.000 0.236 269 A C 1.220 178.789 177.584 -0.024 0.000 1.062 269 A CA 1.243 53.260 52.037 -0.034 0.000 0.760 269 A CB 0.151 19.118 19.000 -0.056 0.000 0.995 269 A HN 1.850 nan 8.150 nan 0.000 0.501 270 T N -0.314 114.239 114.554 -0.002 0.000 2.824 270 T HA 0.307 4.689 4.350 0.053 0.000 0.277 270 T C 0.410 175.140 174.700 0.050 0.000 0.975 270 T CA 0.024 62.134 62.100 0.016 0.000 0.966 270 T CB 0.599 69.479 68.868 0.019 0.000 1.054 270 T HN 0.495 nan 8.240 nan 0.000 0.533 271 D N -0.080 120.369 120.400 0.083 0.000 2.178 271 D HA -0.062 4.609 4.640 0.053 0.000 0.201 271 D C 2.076 178.503 176.300 0.211 0.000 0.980 271 D CA 0.830 54.947 54.000 0.194 0.000 0.842 271 D CB -0.064 40.799 40.800 0.105 0.000 0.948 271 D HN 0.551 nan 8.370 nan 0.000 0.472 272 E N 0.851 121.119 120.200 0.114 0.000 2.051 272 E HA -0.151 4.231 4.350 0.053 0.000 0.192 272 E C 1.994 178.663 176.600 0.114 0.000 0.991 272 E CA 0.697 57.161 56.400 0.107 0.000 0.799 272 E CB -0.121 29.614 29.700 0.059 0.000 0.748 272 E HN 0.507 nan 8.360 nan 0.000 0.449 273 E N -0.027 120.220 120.200 0.078 0.000 2.077 273 E HA -0.159 4.223 4.350 0.053 0.000 0.193 273 E C 2.104 178.747 176.600 0.072 0.000 0.989 273 E CA 0.865 57.299 56.400 0.056 0.000 0.800 273 E CB -0.061 29.652 29.700 0.022 0.000 0.746 273 E HN 0.181 nan 8.360 nan 0.000 0.452 274 M N 1.009 120.653 119.600 0.073 0.000 2.117 274 M HA -0.152 4.360 4.480 0.053 0.000 0.262 274 M C 1.612 178.069 176.300 0.262 0.000 1.065 274 M CA 1.323 56.634 55.300 0.019 0.000 1.114 274 M CB -0.801 31.636 32.600 -0.272 0.000 1.361 274 M HN 0.015 nan 8.290 nan 0.000 0.408 275 D N 0.268 120.895 120.400 0.378 0.000 2.092 275 D HA -0.188 4.484 4.640 0.053 0.000 0.193 275 D C 1.939 178.383 176.300 0.240 0.000 0.994 275 D CA 1.400 55.649 54.000 0.414 0.000 0.828 275 D CB -0.340 40.667 40.800 0.344 0.000 0.963 275 D HN 0.294 nan 8.370 nan 0.000 0.450 276 E N 1.016 121.311 120.200 0.158 0.000 2.058 276 E HA -0.153 4.229 4.350 0.053 0.000 0.194 276 E C 2.070 178.712 176.600 0.070 0.000 0.997 276 E CA 1.206 57.661 56.400 0.092 0.000 0.801 276 E CB -0.036 29.701 29.700 0.063 0.000 0.746 276 E HN 0.173 nan 8.360 nan 0.000 0.450 277 R N -0.405 120.143 120.500 0.079 0.000 2.115 277 R HA 0.001 4.372 4.340 0.053 0.000 0.230 277 R C 2.337 178.658 176.300 0.035 0.000 1.111 277 R CA 1.109 57.236 56.100 0.046 0.000 0.976 277 R CB -0.334 29.996 30.300 0.051 0.000 0.870 277 R HN 0.212 nan 8.270 nan 0.000 0.445 278 A N 1.162 124.031 122.820 0.081 0.000 1.930 278 A HA -0.128 4.224 4.320 0.053 0.000 0.217 278 A C 2.015 179.625 177.584 0.043 0.000 1.175 278 A CA 1.003 53.050 52.037 0.018 0.000 0.627 278 A CB -0.245 18.751 19.000 -0.007 0.000 0.815 278 A HN 0.192 nan 8.150 nan 0.000 0.443 279 R N -0.931 119.592 120.500 0.038 0.000 2.075 279 R HA -0.088 4.284 4.340 0.053 0.000 0.232 279 R C 2.509 178.772 176.300 -0.061 0.000 1.126 279 R CA 1.448 57.524 56.100 -0.041 0.000 0.963 279 R CB -0.306 29.992 30.300 -0.003 0.000 0.858 279 R HN 0.571 nan 8.270 nan 0.000 0.435 280 R N 0.350 120.833 120.500 -0.028 0.000 2.081 280 R HA -0.104 4.268 4.340 0.053 0.000 0.235 280 R C 2.389 178.673 176.300 -0.027 0.000 1.131 280 R CA 1.819 57.903 56.100 -0.028 0.000 0.960 280 R CB -0.250 30.033 30.300 -0.028 0.000 0.856 280 R HN 0.066 nan 8.270 nan 0.000 0.436 281 S N 0.266 115.936 115.700 -0.049 0.000 2.383 281 S HA -0.114 4.388 4.470 0.053 0.000 0.227 281 S C 1.856 176.451 174.600 -0.008 0.000 1.026 281 S CA 1.063 59.233 58.200 -0.051 0.000 0.981 281 S CB -0.259 62.886 63.200 -0.090 0.000 0.818 281 S HN 0.362 nan 8.310 nan 0.000 0.472 282 L N 2.086 123.258 121.223 -0.085 0.000 2.017 282 L HA -0.057 4.315 4.340 0.053 0.000 0.208 282 L C 2.498 179.271 176.870 -0.161 0.000 1.073 282 L CA 2.466 57.183 54.840 -0.204 0.000 0.745 282 L CB -1.178 40.543 42.059 -0.563 0.000 0.894 282 L HN 0.477 nan 8.230 nan 0.000 0.432 283 Q N -1.417 118.309 119.800 -0.124 0.000 2.084 283 Q HA -0.286 4.086 4.340 0.053 0.000 0.202 283 Q C 2.305 178.251 176.000 -0.090 0.000 0.978 283 Q CA 2.235 57.976 55.803 -0.103 0.000 0.844 283 Q CB -0.478 28.220 28.738 -0.067 0.000 0.898 283 Q HN 0.549 nan 8.270 nan 0.000 0.426 284 F N 0.471 120.306 119.950 -0.192 0.000 2.095 284 F HA -0.238 4.321 4.527 0.053 0.000 0.298 284 F C 1.924 177.537 175.800 -0.313 0.000 1.104 284 F CA 1.642 59.508 58.000 -0.224 0.000 1.232 284 F CB -0.474 38.388 39.000 -0.230 0.000 0.987 284 F HN -0.069 nan 8.300 nan 0.000 0.475 285 V N 1.213 120.977 119.914 -0.250 0.000 2.261 285 V HA -0.312 3.840 4.120 0.053 0.000 0.246 285 V C 2.556 178.343 176.094 -0.512 0.000 1.047 285 V CA 2.353 64.388 62.300 -0.442 0.000 1.015 285 V CB -0.722 31.043 31.823 -0.096 0.000 0.642 285 V HN 0.300 nan 8.190 nan 0.000 0.446 286 R N -0.110 120.207 120.500 -0.305 0.000 2.091 286 R HA -0.196 4.176 4.340 0.053 0.000 0.238 286 R C 2.062 178.178 176.300 -0.307 0.000 1.136 286 R CA 1.845 57.793 56.100 -0.253 0.000 0.959 286 R CB -0.573 29.619 30.300 -0.179 0.000 0.856 286 R HN 0.536 nan 8.270 nan 0.000 0.437 287 D N 0.474 120.665 120.400 -0.348 0.000 2.123 287 D HA -0.137 4.535 4.640 0.053 0.000 0.196 287 D C 1.802 177.855 176.300 -0.413 0.000 0.992 287 D CA 1.138 54.938 54.000 -0.333 0.000 0.833 287 D CB -0.030 40.579 40.800 -0.319 0.000 0.954 287 D HN 0.048 nan 8.370 nan 0.000 0.455 288 K N 0.142 120.142 120.400 -0.667 0.000 2.097 288 K HA -0.045 4.307 4.320 0.053 0.000 0.205 288 K C 1.948 178.239 176.600 -0.516 0.000 1.050 288 K CA 0.199 56.056 56.287 -0.717 0.000 0.938 288 K CB -0.401 31.274 32.500 -1.376 0.000 0.718 288 K HN 0.157 nan 8.250 nan 0.000 0.442 289 L N 0.910 121.825 121.223 -0.513 0.000 2.376 289 L HA 0.044 4.416 4.340 0.053 0.000 0.219 289 L C 1.180 177.960 176.870 -0.150 0.000 1.133 289 L CA 0.474 55.174 54.840 -0.233 0.000 0.816 289 L CB -1.079 40.877 42.059 -0.171 0.000 0.933 289 L HN -0.012 nan 8.230 nan 0.000 0.449 290 A N 0.000 122.709 122.820 -0.185 0.000 2.254 290 A HA 0.000 4.352 4.320 0.053 0.000 0.244 290 A CA 0.000 51.960 52.037 -0.128 0.000 0.836 290 A CB 0.000 18.917 19.000 -0.139 0.000 0.831 290 A HN 0.000 nan 8.150 nan 0.000 0.486