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 3oxo_1_A DATA FIRST_RESID 1 DATA SEQUENCE TKFYTDAVEA VKDIPNGATV LVGGFGLCGI PENLIGALLK TGVKELTAVS DATA SEQUENCE NNAGVDNFGL GLLLQSKQIK RMISSYVGEN AEFERQYLAG ELEVELTPQG DATA SEQUENCE TLAERIRAGG AGVPAFYTST GYGTLVQEGG SPIKYNKDGS IAIASKPREV DATA SEQUENCE REFNGQHFIL EEAIRGDFAL VKAWKADQAG NVTFRKSARN FNLPMCKAAE DATA SEQUENCE TTVVEVEEIV DIGSFAPEDI HIPKIYVHRL VKGEKYEKRI ERLSVRKXXX DATA SEQUENCE XXXXXXXXGD NVRERIIKRA ALEFEDGMYA NLGIGIPLLA SNFISPNMTV DATA SEQUENCE HLQSENGILG LGPYPLQNEV DADLINAGKE TVTVLPGASY FSSDESFAMI DATA SEQUENCE RGGHVNLTML GAMQVSKYGD LANWMIPGKL VKGMGGAMDL VSSAKTKVVV DATA SEQUENCE TMEHSAKGNA HKIMEKCTLP LTGKQCVNRI ITEKAVFDVD RKKGLTLIEL DATA SEQUENCE WEGLTVDDIK KSTGCDFAVS PKLIPMQQLE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.003 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.788 68.868 -0.133 0.000 0.612 2 K N 2.992 123.405 120.400 0.022 0.000 2.248 2 K HA 0.592 4.910 4.320 -0.004 0.000 0.281 2 K C -0.894 175.706 176.600 0.000 0.000 1.054 2 K CA -0.557 55.762 56.287 0.053 0.000 0.903 2 K CB 0.437 32.977 32.500 0.065 0.000 1.077 2 K HN 0.368 nan 8.250 nan 0.000 0.474 3 F N 3.635 123.572 119.950 -0.021 0.000 2.384 3 F HA 0.283 4.809 4.527 -0.003 0.000 0.338 3 F C -0.257 175.475 175.800 -0.114 0.000 1.103 3 F CA -0.018 58.003 58.000 0.035 0.000 1.157 3 F CB 0.622 39.630 39.000 0.014 0.000 1.167 3 F HN 0.411 nan 8.300 nan 0.000 0.529 4 Y N -0.376 120.033 120.300 0.182 0.000 2.485 4 Y HA 0.308 4.856 4.550 -0.004 0.000 0.345 4 Y C 1.049 177.021 175.900 0.121 0.000 0.998 4 Y CA -0.941 57.233 58.100 0.123 0.000 1.059 4 Y CB 1.976 40.483 38.460 0.077 0.000 1.234 4 Y HN 0.605 nan 8.280 nan 0.000 0.461 5 T N -3.530 111.160 114.554 0.226 0.000 3.015 5 T HA 0.108 4.455 4.350 -0.004 0.000 0.250 5 T C -0.112 174.670 174.700 0.137 0.000 1.057 5 T CA 0.307 62.499 62.100 0.153 0.000 1.066 5 T CB 0.153 69.078 68.868 0.096 0.000 0.959 5 T HN 0.438 nan 8.240 nan 0.000 0.488 6 D N 0.342 120.841 120.400 0.166 0.000 2.502 6 D HA 0.689 5.326 4.640 -0.004 0.000 0.249 6 D C 0.966 177.321 176.300 0.092 0.000 1.092 6 D CA -0.408 53.659 54.000 0.112 0.000 0.839 6 D CB 1.765 42.625 40.800 0.099 0.000 1.264 6 D HN 0.053 nan 8.370 nan 0.000 0.511 7 A N 2.965 125.806 122.820 0.034 0.000 1.930 7 A HA -0.063 4.255 4.320 -0.004 0.000 0.217 7 A C 2.046 179.599 177.584 -0.051 0.000 1.175 7 A CA 1.229 53.254 52.037 -0.020 0.000 0.627 7 A CB -0.473 18.511 19.000 -0.026 0.000 0.815 7 A HN 0.504 nan 8.150 nan 0.000 0.443 8 V N -0.055 119.845 119.914 -0.023 0.000 2.407 8 V HA -0.234 3.884 4.120 -0.004 0.000 0.248 8 V C 2.529 178.608 176.094 -0.025 0.000 1.055 8 V CA 2.334 64.616 62.300 -0.030 0.000 1.049 8 V CB -0.695 31.121 31.823 -0.012 0.000 0.662 8 V HN 0.649 nan 8.190 nan 0.000 0.455 9 E N 0.583 120.797 120.200 0.023 0.000 2.153 9 E HA -0.148 4.199 4.350 -0.004 0.000 0.194 9 E C 2.123 178.709 176.600 -0.023 0.000 0.988 9 E CA 1.359 57.809 56.400 0.084 0.000 0.811 9 E CB -0.406 29.428 29.700 0.223 0.000 0.746 9 E HN 0.559 nan 8.360 nan 0.000 0.466 10 A N -0.259 122.398 122.820 -0.271 0.000 2.066 10 A HA -0.047 4.271 4.320 -0.004 0.000 0.218 10 A C 1.935 179.333 177.584 -0.310 0.000 1.157 10 A CA 1.470 53.090 52.037 -0.696 0.000 0.670 10 A CB -0.104 18.467 19.000 -0.714 0.000 0.804 10 A HN 0.299 nan 8.150 nan 0.000 0.453 11 V N -2.945 116.858 119.914 -0.186 0.000 3.432 11 V HA 0.169 4.287 4.120 -0.004 0.000 0.298 11 V C 1.412 177.396 176.094 -0.184 0.000 1.464 11 V CA 0.625 62.813 62.300 -0.187 0.000 1.046 11 V CB -0.476 31.240 31.823 -0.178 0.000 0.887 11 V HN 0.583 nan 8.190 nan 0.000 0.441 12 K N 2.110 122.448 120.400 -0.103 0.000 2.362 12 K HA -0.108 4.210 4.320 -0.004 0.000 0.200 12 K C 1.138 177.694 176.600 -0.073 0.000 1.046 12 K CA 1.685 57.929 56.287 -0.073 0.000 0.952 12 K CB -0.329 32.159 32.500 -0.021 0.000 0.753 12 K HN 0.628 nan 8.250 nan 0.000 0.466 13 D N 1.165 121.522 120.400 -0.071 0.000 2.342 13 D HA 0.032 4.669 4.640 -0.004 0.000 0.221 13 D C 0.333 176.574 176.300 -0.099 0.000 1.101 13 D CA -0.344 53.646 54.000 -0.017 0.000 0.837 13 D CB -0.144 40.716 40.800 0.101 0.000 0.938 13 D HN 0.248 nan 8.370 nan 0.000 0.508 14 I N 2.926 123.277 120.570 -0.366 0.000 2.517 14 I HA 0.098 4.265 4.170 -0.004 0.000 0.285 14 I C -1.821 174.179 176.117 -0.195 0.000 1.106 14 I CA -1.436 59.531 61.300 -0.555 0.000 1.402 14 I CB 0.614 38.163 38.000 -0.750 0.000 1.399 14 I HN -0.172 nan 8.210 nan 0.000 0.535 15 P HA 0.135 nan 4.420 nan 0.000 0.276 15 P C -0.931 176.357 177.300 -0.019 0.000 1.244 15 P CA -0.590 62.505 63.100 -0.008 0.000 0.801 15 P CB 0.543 32.273 31.700 0.050 0.000 1.006 16 N N 0.344 119.037 118.700 -0.012 0.000 2.454 16 N HA 0.180 4.918 4.740 -0.004 0.000 0.254 16 N C 1.593 177.107 175.510 0.006 0.000 1.228 16 N CA 1.396 54.441 53.050 -0.009 0.000 0.900 16 N CB -0.390 38.093 38.487 -0.006 0.000 1.089 16 N HN 0.808 nan 8.380 nan 0.000 0.449 17 G N -0.585 108.218 108.800 0.006 0.000 2.179 17 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.260 17 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.260 17 G C 0.333 175.251 174.900 0.031 0.000 0.977 17 G CA 0.382 45.492 45.100 0.017 0.000 0.641 17 G HN 0.937 nan 8.290 nan 0.000 0.533 18 A N -0.096 122.746 122.820 0.037 0.000 2.425 18 A HA 0.617 4.935 4.320 -0.004 0.000 0.242 18 A C 0.747 178.372 177.584 0.069 0.000 1.077 18 A CA 1.246 53.328 52.037 0.075 0.000 0.781 18 A CB 0.336 19.394 19.000 0.097 0.000 1.020 18 A HN 0.778 nan 8.150 nan 0.000 0.494 19 T N 1.688 116.297 114.554 0.092 0.000 2.744 19 T HA 0.484 4.832 4.350 -0.004 0.000 0.291 19 T C -0.462 174.302 174.700 0.107 0.000 0.957 19 T CA -0.133 62.013 62.100 0.076 0.000 1.002 19 T CB 0.536 69.441 68.868 0.063 0.000 0.919 19 T HN 0.428 nan 8.240 nan 0.000 0.468 20 V N 5.732 125.694 119.914 0.080 0.000 2.407 20 V HA 0.380 4.498 4.120 -0.004 0.000 0.291 20 V C -0.006 176.124 176.094 0.061 0.000 1.018 20 V CA -0.963 61.394 62.300 0.095 0.000 0.842 20 V CB 1.411 33.268 31.823 0.056 0.000 0.996 20 V HN 0.759 nan 8.190 nan 0.000 0.426 21 L N 5.197 126.464 121.223 0.073 0.000 2.380 21 L HA 0.566 4.903 4.340 -0.004 0.000 0.273 21 L C -0.468 176.428 176.870 0.043 0.000 1.138 21 L CA -0.433 54.437 54.840 0.049 0.000 0.832 21 L CB 1.128 43.223 42.059 0.061 0.000 1.124 21 L HN 0.356 nan 8.230 nan 0.000 0.454 22 V N 1.916 121.839 119.914 0.015 0.000 2.443 22 V HA 0.429 4.547 4.120 -0.004 0.000 0.293 22 V C 0.692 176.797 176.094 0.017 0.000 1.021 22 V CA -0.704 61.603 62.300 0.011 0.000 0.848 22 V CB 1.421 33.233 31.823 -0.019 0.000 0.998 22 V HN 0.905 nan 8.190 nan 0.000 0.424 23 G N 2.433 111.269 108.800 0.062 0.000 2.554 23 G HA2 0.562 4.519 3.960 -0.004 0.000 0.238 23 G HA3 0.562 4.519 3.960 -0.004 0.000 0.238 23 G C 0.282 175.235 174.900 0.088 0.000 1.259 23 G CA 0.513 45.676 45.100 0.105 0.000 0.843 23 G HN 1.644 nan 8.290 nan 0.000 0.582 24 G N -0.935 107.950 108.800 0.143 0.000 2.326 24 G HA2 0.358 4.316 3.960 -0.004 0.000 0.478 24 G HA3 0.358 4.316 3.960 -0.004 0.000 0.478 24 G C -1.309 173.717 174.900 0.209 0.000 1.551 24 G CA -0.846 44.342 45.100 0.147 0.000 0.946 24 G HN 0.992 nan 8.290 nan 0.000 0.671 25 F N 3.007 123.011 119.950 0.090 0.000 2.403 25 F HA 0.562 5.087 4.527 -0.004 0.000 0.355 25 F C 1.202 177.043 175.800 0.069 0.000 1.119 25 F CA 1.360 59.418 58.000 0.096 0.000 1.007 25 F CB 1.143 40.217 39.000 0.122 0.000 1.194 25 F HN 1.909 nan 8.300 nan 0.000 0.443 26 G N 5.127 113.743 108.800 -0.308 0.000 2.634 26 G HA2 -0.352 3.605 3.960 -0.004 0.000 0.318 26 G HA3 -0.352 3.605 3.960 -0.004 0.000 0.318 26 G C 0.577 175.475 174.900 -0.002 0.000 1.207 26 G CA 0.681 45.688 45.100 -0.155 0.000 0.987 26 G HN 0.692 nan 8.290 nan 0.000 0.547 27 L N 0.379 121.645 121.223 0.070 0.000 2.728 27 L HA 0.339 4.677 4.340 -0.004 0.000 0.238 27 L C 1.131 178.086 176.870 0.143 0.000 1.143 27 L CA -0.328 54.589 54.840 0.130 0.000 0.937 27 L CB 0.799 42.964 42.059 0.177 0.000 1.225 27 L HN 0.523 nan 8.230 nan 0.000 0.507 28 C N 1.568 120.957 119.300 0.147 0.000 2.303 28 C HA 0.579 5.036 4.460 -0.004 0.000 0.341 28 C C 1.580 176.655 174.990 0.142 0.000 1.244 28 C CA 0.205 59.308 59.018 0.142 0.000 1.765 28 C CB -0.927 26.914 27.740 0.168 0.000 2.379 28 C HN 0.828 nan 8.230 nan 0.000 0.530 29 G N 6.077 114.946 108.800 0.116 0.000 2.256 29 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.272 29 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.272 29 G C -0.190 174.794 174.900 0.139 0.000 1.076 29 G CA 0.483 45.660 45.100 0.129 0.000 0.882 29 G HN 1.402 nan 8.290 nan 0.000 0.497 30 I N -1.934 118.713 120.570 0.128 0.000 2.428 30 I HA 0.654 4.822 4.170 -0.004 0.000 0.296 30 I C -1.913 174.267 176.117 0.105 0.000 0.985 30 I CA -3.188 58.166 61.300 0.090 0.000 1.260 30 I CB 1.759 39.781 38.000 0.036 0.000 1.389 30 I HN -0.078 nan 8.210 nan 0.000 0.484 31 P HA 0.091 nan 4.420 nan 0.000 0.238 31 P C 0.240 177.547 177.300 0.012 0.000 1.794 31 P CA -0.116 63.034 63.100 0.083 0.000 1.088 31 P CB 0.114 31.852 31.700 0.064 0.000 1.923 32 E N 1.805 122.015 120.200 0.016 0.000 2.150 32 E HA -0.182 4.165 4.350 -0.004 0.000 0.193 32 E C 0.969 177.502 176.600 -0.111 0.000 0.985 32 E CA 0.772 57.103 56.400 -0.115 0.000 0.814 32 E CB -0.449 29.204 29.700 -0.078 0.000 0.752 32 E HN 0.291 nan 8.360 nan 0.000 0.466 33 N N 0.870 119.517 118.700 -0.088 0.000 2.250 33 N HA -0.030 4.708 4.740 -0.004 0.000 0.181 33 N C 2.086 177.555 175.510 -0.068 0.000 1.017 33 N CA 0.897 53.885 53.050 -0.104 0.000 0.866 33 N CB 0.022 38.423 38.487 -0.143 0.000 0.985 33 N HN 0.253 nan 8.380 nan 0.000 0.429 34 L N 1.000 122.196 121.223 -0.045 0.000 2.072 34 L HA -0.026 4.312 4.340 -0.004 0.000 0.205 34 L C 2.282 179.112 176.870 -0.066 0.000 1.079 34 L CA 0.703 55.515 54.840 -0.047 0.000 0.752 34 L CB -0.340 41.705 42.059 -0.023 0.000 0.906 34 L HN 0.050 nan 8.230 nan 0.000 0.436 35 I N 0.118 120.641 120.570 -0.077 0.000 2.208 35 I HA -0.231 3.937 4.170 -0.004 0.000 0.245 35 I C 2.607 178.667 176.117 -0.094 0.000 1.097 35 I CA 1.512 62.754 61.300 -0.097 0.000 1.363 35 I CB -0.791 37.124 38.000 -0.142 0.000 1.051 35 I HN 0.285 nan 8.210 nan 0.000 0.413 36 G N 0.365 109.108 108.800 -0.095 0.000 2.422 36 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.218 36 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.218 36 G C 1.849 176.716 174.900 -0.055 0.000 1.146 36 G CA 0.776 45.834 45.100 -0.070 0.000 0.769 36 G HN 0.497 nan 8.290 nan 0.000 0.547 37 A N 0.427 123.212 122.820 -0.059 0.000 1.972 37 A HA 0.145 4.463 4.320 -0.004 0.000 0.219 37 A C 2.369 179.915 177.584 -0.062 0.000 1.169 37 A CA 1.005 53.009 52.037 -0.055 0.000 0.635 37 A CB -0.312 18.651 19.000 -0.061 0.000 0.810 37 A HN 0.361 nan 8.150 nan 0.000 0.446 38 L N -0.686 120.494 121.223 -0.071 0.000 2.217 38 L HA -0.108 4.230 4.340 -0.004 0.000 0.211 38 L C 2.368 179.203 176.870 -0.058 0.000 1.107 38 L CA 0.559 55.354 54.840 -0.076 0.000 0.783 38 L CB -0.413 41.597 42.059 -0.082 0.000 0.919 38 L HN 0.401 nan 8.230 nan 0.000 0.442 39 L N -0.373 120.820 121.223 -0.050 0.000 2.046 39 L HA -0.224 4.114 4.340 -0.004 0.000 0.208 39 L C 2.579 179.431 176.870 -0.031 0.000 1.077 39 L CA 1.425 56.244 54.840 -0.036 0.000 0.747 39 L CB -0.416 41.625 42.059 -0.030 0.000 0.896 39 L HN 0.210 nan 8.230 nan 0.000 0.432 40 K N -0.397 119.984 120.400 -0.032 0.000 2.057 40 K HA -0.132 4.185 4.320 -0.004 0.000 0.206 40 K C 2.194 178.778 176.600 -0.028 0.000 1.050 40 K CA 1.874 58.146 56.287 -0.025 0.000 0.935 40 K CB -0.381 32.105 32.500 -0.022 0.000 0.715 40 K HN 0.449 nan 8.250 nan 0.000 0.439 41 T N -1.989 112.542 114.554 -0.039 0.000 2.821 41 T HA -0.041 4.307 4.350 -0.004 0.000 0.267 41 T C 1.616 176.293 174.700 -0.039 0.000 1.046 41 T CA 1.175 63.249 62.100 -0.043 0.000 1.139 41 T CB -0.468 68.361 68.868 -0.064 0.000 0.871 41 T HN 0.397 nan 8.240 nan 0.000 0.454 42 G N 0.689 109.465 108.800 -0.040 0.000 2.147 42 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.244 42 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.244 42 G C 0.207 175.085 174.900 -0.037 0.000 1.005 42 G CA 0.151 45.231 45.100 -0.033 0.000 0.713 42 G HN 1.020 nan 8.290 nan 0.000 0.515 43 V N 0.721 120.604 119.914 -0.052 0.000 2.788 43 V HA 0.521 4.639 4.120 -0.004 0.000 0.307 43 V C 0.757 176.826 176.094 -0.043 0.000 1.069 43 V CA 1.221 63.488 62.300 -0.056 0.000 1.173 43 V CB 0.680 32.450 31.823 -0.089 0.000 0.925 43 V HN 0.751 nan 8.190 nan 0.000 0.492 44 K N 3.369 123.750 120.400 -0.032 0.000 2.409 44 K HA 0.638 4.956 4.320 -0.004 0.000 0.252 44 K C -0.057 176.535 176.600 -0.014 0.000 1.036 44 K CA -0.705 55.569 56.287 -0.021 0.000 0.871 44 K CB 1.389 33.880 32.500 -0.015 0.000 1.374 44 K HN 0.490 nan 8.250 nan 0.000 0.459 45 E N 0.278 120.473 120.200 -0.007 0.000 2.791 45 E HA -0.195 4.153 4.350 -0.004 0.000 0.271 45 E C -0.697 175.904 176.600 0.002 0.000 1.044 45 E CA 0.376 56.775 56.400 -0.001 0.000 0.814 45 E CB -1.469 28.232 29.700 0.001 0.000 1.400 45 E HN 0.377 nan 8.360 nan 0.000 0.423 46 L N 0.760 121.981 121.223 -0.003 0.000 2.456 46 L HA 0.109 4.447 4.340 -0.004 0.000 0.272 46 L C 0.848 177.723 176.870 0.009 0.000 1.189 46 L CA 0.449 55.289 54.840 0.001 0.000 0.846 46 L CB 0.528 42.581 42.059 -0.010 0.000 1.111 46 L HN -0.065 nan 8.230 nan 0.000 0.475 47 T N 2.795 117.359 114.554 0.016 0.000 2.762 47 T HA 0.429 4.776 4.350 -0.004 0.000 0.303 47 T C 0.191 174.900 174.700 0.015 0.000 0.977 47 T CA -0.454 61.656 62.100 0.017 0.000 0.961 47 T CB 0.798 69.679 68.868 0.020 0.000 0.944 47 T HN 0.647 nan 8.240 nan 0.000 0.481 48 A N 4.015 126.840 122.820 0.007 0.000 2.260 48 A HA 0.572 4.890 4.320 -0.004 0.000 0.312 48 A C 0.170 177.744 177.584 -0.017 0.000 1.321 48 A CA -0.610 51.426 52.037 -0.002 0.000 0.928 48 A CB 0.230 19.224 19.000 -0.009 0.000 1.158 48 A HN 0.667 nan 8.150 nan 0.000 0.542 49 V N 2.934 122.839 119.914 -0.015 0.000 2.389 49 V HA 0.539 4.656 4.120 -0.004 0.000 0.264 49 V C 0.524 176.573 176.094 -0.075 0.000 1.049 49 V CA 0.221 62.499 62.300 -0.036 0.000 0.932 49 V CB 0.448 32.267 31.823 -0.006 0.000 1.011 49 V HN 0.884 nan 8.190 nan 0.000 0.475 50 S N 3.338 118.955 115.700 -0.139 0.000 2.537 50 S HA 0.346 4.814 4.470 -0.004 0.000 0.270 50 S C 0.605 175.014 174.600 -0.318 0.000 1.142 50 S CA -0.609 57.469 58.200 -0.203 0.000 0.870 50 S CB 1.779 64.895 63.200 -0.140 0.000 1.112 50 S HN 0.737 nan 8.310 nan 0.000 0.466 51 N N 3.328 121.733 118.700 -0.491 0.000 2.084 51 N HA 0.031 4.768 4.740 -0.004 0.000 0.190 51 N C 0.212 175.538 175.510 -0.308 0.000 1.030 51 N CA 1.762 54.485 53.050 -0.545 0.000 0.849 51 N CB -0.083 37.978 38.487 -0.709 0.000 1.012 51 N HN 0.707 nan 8.380 nan 0.000 0.423 52 N N -2.113 116.422 118.700 -0.274 0.000 2.701 52 N HA 0.578 5.316 4.740 -0.004 0.000 0.290 52 N C -1.108 174.255 175.510 -0.245 0.000 1.338 52 N CA -0.442 52.451 53.050 -0.260 0.000 0.799 52 N CB 1.530 39.872 38.487 -0.242 0.000 1.491 52 N HN 0.075 nan 8.380 nan 0.000 0.540 53 A N 0.137 122.791 122.820 -0.276 0.000 2.577 53 A HA 0.617 4.935 4.320 -0.004 0.000 0.280 53 A C 1.071 178.589 177.584 -0.111 0.000 1.331 53 A CA 0.261 52.176 52.037 -0.202 0.000 0.935 53 A CB -1.307 17.521 19.000 -0.287 0.000 1.082 53 A HN 0.932 nan 8.150 nan 0.000 0.525 54 G N -0.427 108.313 108.800 -0.101 0.000 2.596 54 G HA2 -0.136 3.822 3.960 -0.004 0.000 0.295 54 G HA3 -0.136 3.822 3.960 -0.004 0.000 0.295 54 G C 0.505 175.399 174.900 -0.011 0.000 1.240 54 G CA 1.136 46.213 45.100 -0.038 0.000 0.985 54 G HN 1.821 nan 8.290 nan 0.000 0.555 55 V N -3.039 116.905 119.914 0.050 0.000 3.204 55 V HA 0.780 4.897 4.120 -0.004 0.000 0.316 55 V C 1.233 177.368 176.094 0.069 0.000 1.160 55 V CA 0.764 63.099 62.300 0.058 0.000 1.044 55 V CB 1.302 33.176 31.823 0.085 0.000 1.136 55 V HN 0.676 nan 8.190 nan 0.000 0.455 56 D N 1.566 122.005 120.400 0.064 0.000 2.133 56 D HA -0.185 4.453 4.640 -0.004 0.000 0.192 56 D C 1.202 177.548 176.300 0.077 0.000 1.001 56 D CA 2.432 56.471 54.000 0.065 0.000 0.844 56 D CB -0.199 40.632 40.800 0.053 0.000 0.944 56 D HN 0.915 nan 8.370 nan 0.000 0.447 57 N N -0.914 117.848 118.700 0.103 0.000 2.338 57 N HA 0.110 4.847 4.740 -0.004 0.000 0.251 57 N C -0.822 174.848 175.510 0.268 0.000 1.199 57 N CA -0.310 52.819 53.050 0.132 0.000 0.879 57 N CB 0.079 38.623 38.487 0.095 0.000 1.159 57 N HN 0.093 nan 8.380 nan 0.000 0.514 58 F N -0.702 119.253 119.950 0.007 0.000 2.741 58 F HA 0.574 5.098 4.527 -0.004 0.000 0.311 58 F C 0.814 176.618 175.800 0.006 0.000 1.149 58 F CA 0.504 58.509 58.000 0.008 0.000 0.930 58 F CB 1.075 40.082 39.000 0.012 0.000 1.312 58 F HN 0.246 nan 8.300 nan 0.000 0.450 59 G N 2.175 110.640 108.800 -0.558 0.000 2.550 59 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.277 59 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.277 59 G C 0.441 175.222 174.900 -0.199 0.000 1.190 59 G CA 0.307 45.203 45.100 -0.339 0.000 0.971 59 G HN 1.196 nan 8.290 nan 0.000 0.559 60 L N 2.321 123.476 121.223 -0.114 0.000 2.275 60 L HA 0.257 4.595 4.340 -0.004 0.000 0.215 60 L C 3.016 179.863 176.870 -0.038 0.000 1.119 60 L CA 2.903 57.698 54.840 -0.076 0.000 0.790 60 L CB -0.844 41.175 42.059 -0.068 0.000 0.919 60 L HN 0.981 nan 8.230 nan 0.000 0.443 61 G N -0.647 108.141 108.800 -0.020 0.000 2.450 61 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.220 61 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.220 61 G C 1.587 176.498 174.900 0.018 0.000 1.130 61 G CA 0.971 46.085 45.100 0.022 0.000 0.760 61 G HN 0.420 nan 8.290 nan 0.000 0.557 62 L N -0.250 120.968 121.223 -0.009 0.000 2.079 62 L HA -0.045 4.293 4.340 -0.004 0.000 0.210 62 L C 2.783 179.646 176.870 -0.013 0.000 1.081 62 L CA 0.726 55.560 54.840 -0.009 0.000 0.752 62 L CB -0.303 41.729 42.059 -0.045 0.000 0.896 62 L HN 0.205 nan 8.230 nan 0.000 0.433 63 L N -0.967 120.241 121.223 -0.024 0.000 2.313 63 L HA -0.135 4.202 4.340 -0.004 0.000 0.214 63 L C 2.327 179.197 176.870 -0.000 0.000 1.119 63 L CA 0.538 55.367 54.840 -0.019 0.000 0.809 63 L CB -0.219 41.822 42.059 -0.030 0.000 0.933 63 L HN 0.276 nan 8.230 nan 0.000 0.449 64 L N -0.839 120.394 121.223 0.016 0.000 2.109 64 L HA -0.168 4.169 4.340 -0.004 0.000 0.207 64 L C 2.565 179.447 176.870 0.021 0.000 1.086 64 L CA 0.780 55.638 54.840 0.031 0.000 0.760 64 L CB -0.232 41.869 42.059 0.070 0.000 0.910 64 L HN 0.236 nan 8.230 nan 0.000 0.437 65 Q N 0.110 119.922 119.800 0.021 0.000 2.124 65 Q HA -0.166 4.172 4.340 -0.004 0.000 0.202 65 Q C 2.178 178.183 176.000 0.009 0.000 0.977 65 Q CA 1.844 57.658 55.803 0.018 0.000 0.850 65 Q CB 0.016 28.768 28.738 0.023 0.000 0.901 65 Q HN 0.511 nan 8.270 nan 0.000 0.429 66 S N -1.083 114.619 115.700 0.004 0.000 2.575 66 S HA 0.148 4.616 4.470 -0.004 0.000 0.215 66 S C 0.181 174.779 174.600 -0.004 0.000 0.966 66 S CA 0.027 58.226 58.200 -0.002 0.000 0.911 66 S CB 0.045 63.241 63.200 -0.007 0.000 0.780 66 S HN 0.331 nan 8.310 nan 0.000 0.514 67 K N 0.521 120.921 120.400 -0.001 0.000 3.069 67 K HA -0.234 4.083 4.320 -0.004 0.000 0.267 67 K C 0.576 177.173 176.600 -0.005 0.000 1.082 67 K CA 0.951 57.237 56.287 -0.002 0.000 0.782 67 K CB -1.648 30.850 32.500 -0.004 0.000 1.230 67 K HN 0.596 nan 8.250 nan 0.000 0.488 68 Q N -0.211 119.585 119.800 -0.007 0.000 2.425 68 Q HA 0.139 4.477 4.340 -0.004 0.000 0.204 68 Q C 0.336 176.330 176.000 -0.009 0.000 0.933 68 Q CA 0.466 56.262 55.803 -0.013 0.000 0.939 68 Q CB 0.354 29.079 28.738 -0.022 0.000 1.044 68 Q HN 0.437 nan 8.270 nan 0.000 0.513 69 I N 0.895 121.464 120.570 -0.001 0.000 2.354 69 I HA 0.101 4.268 4.170 -0.004 0.000 0.292 69 I C 0.889 177.011 176.117 0.009 0.000 0.989 69 I CA -0.237 61.066 61.300 0.005 0.000 1.188 69 I CB 1.521 39.530 38.000 0.016 0.000 1.342 69 I HN -0.033 nan 8.210 nan 0.000 0.457 70 K N 5.923 126.328 120.400 0.009 0.000 2.141 70 K HA 0.158 4.476 4.320 -0.004 0.000 0.202 70 K C 0.808 177.418 176.600 0.016 0.000 1.045 70 K CA 0.520 56.813 56.287 0.010 0.000 0.971 70 K CB 0.524 33.029 32.500 0.009 0.000 0.795 70 K HN 0.527 nan 8.250 nan 0.000 0.459 71 R N 0.569 121.080 120.500 0.018 0.000 2.686 71 R HA 0.283 4.621 4.340 -0.004 0.000 0.286 71 R C -1.195 175.120 176.300 0.026 0.000 0.969 71 R CA -0.614 55.499 56.100 0.021 0.000 0.898 71 R CB 1.326 31.636 30.300 0.016 0.000 1.183 71 R HN 0.038 nan 8.270 nan 0.000 0.456 72 M N 5.511 125.134 119.600 0.038 0.000 2.294 72 M HA 0.403 4.881 4.480 -0.004 0.000 0.335 72 M C -0.715 175.582 176.300 -0.005 0.000 1.079 72 M CA -0.545 54.775 55.300 0.035 0.000 0.982 72 M CB 1.632 34.306 32.600 0.123 0.000 1.651 72 M HN 0.547 nan 8.290 nan 0.000 0.437 73 I N 2.325 122.876 120.570 -0.032 0.000 2.359 73 I HA 0.404 4.572 4.170 -0.004 0.000 0.284 73 I C -0.211 175.850 176.117 -0.093 0.000 1.018 73 I CA -0.078 61.193 61.300 -0.049 0.000 1.173 73 I CB 1.148 39.130 38.000 -0.030 0.000 1.326 73 I HN 0.597 nan 8.210 nan 0.000 0.462 74 S N 2.071 117.703 115.700 -0.113 0.000 2.625 74 S HA 0.318 4.785 4.470 -0.004 0.000 0.271 74 S C 0.452 174.972 174.600 -0.133 0.000 1.161 74 S CA -0.535 57.566 58.200 -0.165 0.000 0.820 74 S CB 2.073 65.136 63.200 -0.227 0.000 1.137 74 S HN 0.700 nan 8.310 nan 0.000 0.470 75 S N -0.101 115.526 115.700 -0.121 0.000 2.527 75 S HA 0.297 4.764 4.470 -0.004 0.000 0.227 75 S C -0.221 174.407 174.600 0.047 0.000 1.059 75 S CA 0.070 58.242 58.200 -0.046 0.000 0.919 75 S CB 0.015 63.211 63.200 -0.007 0.000 0.805 75 S HN 0.709 nan 8.310 nan 0.000 0.500 76 Y N 0.497 120.697 120.300 -0.166 0.000 2.401 76 Y HA 0.545 5.093 4.550 -0.004 0.000 0.330 76 Y C 0.317 176.061 175.900 -0.260 0.000 1.071 76 Y CA -1.142 56.869 58.100 -0.148 0.000 1.049 76 Y CB 1.590 39.990 38.460 -0.099 0.000 1.239 76 Y HN -0.135 nan 8.280 nan 0.000 0.437 77 V N 4.840 124.271 119.914 -0.805 0.000 2.346 77 V HA 0.152 4.270 4.120 -0.004 0.000 0.244 77 V C 1.553 177.198 176.094 -0.748 0.000 1.037 77 V CA 1.879 63.678 62.300 -0.835 0.000 1.029 77 V CB -1.100 30.330 31.823 -0.654 0.000 0.663 77 V HN 1.259 nan 8.190 nan 0.000 0.454 78 G N 0.830 108.975 108.800 -1.090 0.000 2.527 78 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.268 78 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.268 78 G C -0.087 174.682 174.900 -0.218 0.000 1.175 78 G CA 0.192 44.925 45.100 -0.613 0.000 0.962 78 G HN 0.429 nan 8.290 nan 0.000 0.560 79 E N 2.081 122.234 120.200 -0.080 0.000 2.341 79 E HA 0.279 4.627 4.350 -0.004 0.000 0.279 79 E C 0.144 176.736 176.600 -0.013 0.000 1.395 79 E CA -0.296 56.093 56.400 -0.019 0.000 1.648 79 E CB -0.037 29.675 29.700 0.019 0.000 1.524 79 E HN 0.404 nan 8.360 nan 0.000 0.462 80 N N 0.735 119.422 118.700 -0.021 0.000 2.664 80 N HA 0.221 4.958 4.740 -0.004 0.000 0.257 80 N C 0.389 175.955 175.510 0.093 0.000 1.108 80 N CA -0.145 52.925 53.050 0.033 0.000 0.822 80 N CB 1.276 39.775 38.487 0.020 0.000 1.199 80 N HN 0.085 nan 8.380 nan 0.000 0.529 81 A N 2.354 125.217 122.820 0.071 0.000 1.933 81 A HA -0.154 4.163 4.320 -0.004 0.000 0.218 81 A C 1.844 179.477 177.584 0.082 0.000 1.175 81 A CA 1.537 53.617 52.037 0.071 0.000 0.628 81 A CB -0.242 18.783 19.000 0.042 0.000 0.814 81 A HN 0.661 nan 8.150 nan 0.000 0.444 82 E N -0.616 119.634 120.200 0.082 0.000 2.077 82 E HA -0.173 4.175 4.350 -0.004 0.000 0.193 82 E C 1.590 178.243 176.600 0.087 0.000 0.989 82 E CA 1.452 57.893 56.400 0.068 0.000 0.800 82 E CB -0.495 29.242 29.700 0.061 0.000 0.746 82 E HN 0.581 nan 8.360 nan 0.000 0.452 83 F N 1.417 121.372 119.950 0.009 0.000 2.046 83 F HA -0.182 4.342 4.527 -0.004 0.000 0.297 83 F C 2.287 178.128 175.800 0.069 0.000 1.123 83 F CA 2.343 60.353 58.000 0.017 0.000 1.199 83 F CB -0.513 38.471 39.000 -0.025 0.000 0.972 83 F HN 0.123 nan 8.300 nan 0.000 0.474 84 E N 0.186 120.560 120.200 0.290 0.000 2.097 84 E HA -0.317 4.030 4.350 -0.004 0.000 0.196 84 E C 2.530 179.141 176.600 0.019 0.000 1.000 84 E CA 1.548 58.077 56.400 0.215 0.000 0.804 84 E CB -0.306 29.517 29.700 0.206 0.000 0.740 84 E HN 0.427 nan 8.360 nan 0.000 0.454 85 R N 0.149 120.647 120.500 -0.004 0.000 2.070 85 R HA -0.188 4.149 4.340 -0.004 0.000 0.232 85 R C 2.453 178.705 176.300 -0.081 0.000 1.138 85 R CA 2.036 58.111 56.100 -0.041 0.000 0.936 85 R CB -0.165 30.123 30.300 -0.021 0.000 0.839 85 R HN 0.292 nan 8.270 nan 0.000 0.429 86 Q N -0.912 118.826 119.800 -0.104 0.000 2.135 86 Q HA -0.239 4.099 4.340 -0.004 0.000 0.204 86 Q C 1.925 177.858 176.000 -0.110 0.000 0.981 86 Q CA 1.812 57.548 55.803 -0.111 0.000 0.856 86 Q CB -0.269 28.396 28.738 -0.122 0.000 0.902 86 Q HN 0.408 nan 8.270 nan 0.000 0.425 87 Y N 1.162 121.225 120.300 -0.394 0.000 2.133 87 Y HA -0.178 4.370 4.550 -0.004 0.000 0.287 87 Y C 1.788 177.669 175.900 -0.032 0.000 1.134 87 Y CA 1.300 59.213 58.100 -0.312 0.000 1.133 87 Y CB -0.435 37.681 38.460 -0.573 0.000 0.987 87 Y HN -0.000 nan 8.280 nan 0.000 0.502 88 L N -0.219 120.868 121.223 -0.227 0.000 2.141 88 L HA -0.159 4.178 4.340 -0.004 0.000 0.209 88 L C 2.624 179.327 176.870 -0.278 0.000 1.094 88 L CA 1.104 55.713 54.840 -0.384 0.000 0.763 88 L CB -0.824 41.056 42.059 -0.299 0.000 0.908 88 L HN 0.316 nan 8.230 nan 0.000 0.437 89 A N -0.541 122.189 122.820 -0.150 0.000 2.119 89 A HA 0.157 4.475 4.320 -0.004 0.000 0.217 89 A C 1.815 179.366 177.584 -0.055 0.000 1.153 89 A CA 1.025 53.002 52.037 -0.101 0.000 0.692 89 A CB -0.433 18.524 19.000 -0.072 0.000 0.799 89 A HN 0.534 nan 8.150 nan 0.000 0.458 90 G N -1.112 107.677 108.800 -0.017 0.000 2.141 90 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.231 90 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.231 90 G C 0.435 175.344 174.900 0.015 0.000 0.984 90 G CA 0.593 45.711 45.100 0.031 0.000 0.660 90 G HN 0.565 nan 8.290 nan 0.000 0.525 91 E N -1.329 118.870 120.200 -0.002 0.000 2.276 91 E HA 0.328 4.675 4.350 -0.004 0.000 0.193 91 E C 0.678 177.276 176.600 -0.003 0.000 0.983 91 E CA 0.312 56.708 56.400 -0.008 0.000 0.861 91 E CB 0.560 30.246 29.700 -0.022 0.000 0.817 91 E HN 0.396 nan 8.360 nan 0.000 0.485 92 L N 1.399 122.623 121.223 0.001 0.000 2.385 92 L HA 0.302 4.639 4.340 -0.004 0.000 0.273 92 L C -1.066 175.842 176.870 0.063 0.000 0.990 92 L CA -0.557 54.281 54.840 -0.003 0.000 0.821 92 L CB 1.838 43.838 42.059 -0.098 0.000 1.279 92 L HN -0.206 nan 8.230 nan 0.000 0.412 93 E N 3.335 123.563 120.200 0.047 0.000 2.283 93 E HA 0.569 4.917 4.350 -0.004 0.000 0.278 93 E C -1.283 175.337 176.600 0.032 0.000 1.027 93 E CA -0.518 55.919 56.400 0.063 0.000 0.843 93 E CB 1.894 31.615 29.700 0.035 0.000 1.062 93 E HN 0.397 nan 8.360 nan 0.000 0.401 94 V N 3.244 123.164 119.914 0.010 0.000 2.532 94 V HA 0.104 4.221 4.120 -0.004 0.000 0.294 94 V C -0.712 175.346 176.094 -0.059 0.000 1.036 94 V CA -0.733 61.514 62.300 -0.088 0.000 0.876 94 V CB 1.666 33.248 31.823 -0.402 0.000 1.012 94 V HN 0.668 nan 8.190 nan 0.000 0.432 95 E N 5.063 125.243 120.200 -0.032 0.000 1.963 95 E HA 0.360 4.707 4.350 -0.004 0.000 0.274 95 E C -0.672 175.905 176.600 -0.040 0.000 1.061 95 E CA -0.341 56.046 56.400 -0.022 0.000 0.847 95 E CB 1.059 30.749 29.700 -0.017 0.000 1.083 95 E HN 0.540 nan 8.360 nan 0.000 0.402 96 L N 3.505 124.712 121.223 -0.025 0.000 2.433 96 L HA 0.112 4.450 4.340 -0.004 0.000 0.275 96 L C 0.126 176.956 176.870 -0.067 0.000 1.128 96 L CA 0.352 55.172 54.840 -0.034 0.000 0.875 96 L CB 0.142 42.232 42.059 0.051 0.000 1.171 96 L HN 0.376 nan 8.230 nan 0.000 0.463 97 T N 4.113 118.615 114.554 -0.087 0.000 2.824 97 T HA 0.363 4.710 4.350 -0.004 0.000 0.282 97 T C -2.508 172.121 174.700 -0.118 0.000 0.993 97 T CA -1.651 60.394 62.100 -0.091 0.000 0.967 97 T CB 1.873 70.707 68.868 -0.057 0.000 0.960 97 T HN 0.211 nan 8.240 nan 0.000 0.441 98 P HA 0.056 nan 4.420 nan 0.000 0.262 98 P C 0.840 178.033 177.300 -0.178 0.000 1.182 98 P CA 0.125 63.114 63.100 -0.184 0.000 0.761 98 P CB 0.596 32.187 31.700 -0.183 0.000 0.795 99 Q N 3.328 123.004 119.800 -0.208 0.000 2.045 99 Q HA -0.196 4.142 4.340 -0.004 0.000 0.206 99 Q C 2.133 177.897 176.000 -0.392 0.000 0.991 99 Q CA 2.399 58.118 55.803 -0.140 0.000 0.851 99 Q CB -0.841 27.906 28.738 0.016 0.000 0.911 99 Q HN 0.673 nan 8.270 nan 0.000 0.418 100 G N -0.800 107.280 108.800 -1.200 0.000 2.450 100 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.220 100 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.220 100 G C 1.321 176.089 174.900 -0.220 0.000 1.130 100 G CA 1.289 45.807 45.100 -0.969 0.000 0.760 100 G HN 0.383 nan 8.290 nan 0.000 0.557 101 T N 0.950 115.424 114.554 -0.132 0.000 2.777 101 T HA -0.083 4.264 4.350 -0.004 0.000 0.266 101 T C 2.235 177.001 174.700 0.110 0.000 1.040 101 T CA 1.024 63.160 62.100 0.060 0.000 1.141 101 T CB -0.215 68.666 68.868 0.022 0.000 0.868 101 T HN 0.126 nan 8.240 nan 0.000 0.444 102 L N 1.515 122.781 121.223 0.072 0.000 2.042 102 L HA -0.021 4.316 4.340 -0.004 0.000 0.210 102 L C 2.564 179.584 176.870 0.250 0.000 1.076 102 L CA 1.899 56.828 54.840 0.148 0.000 0.749 102 L CB -0.970 41.170 42.059 0.134 0.000 0.893 102 L HN 0.236 nan 8.230 nan 0.000 0.432 103 A N -1.147 121.823 122.820 0.250 0.000 1.898 103 A HA -0.202 4.116 4.320 -0.004 0.000 0.216 103 A C 2.261 179.863 177.584 0.030 0.000 1.181 103 A CA 1.589 53.699 52.037 0.120 0.000 0.620 103 A CB -0.590 18.384 19.000 -0.044 0.000 0.819 103 A HN 0.491 nan 8.150 nan 0.000 0.442 104 E N 0.014 120.225 120.200 0.018 0.000 2.152 104 E HA -0.062 4.286 4.350 -0.004 0.000 0.192 104 E C 2.132 178.698 176.600 -0.056 0.000 0.983 104 E CA 1.019 57.342 56.400 -0.129 0.000 0.818 104 E CB -0.180 29.360 29.700 -0.266 0.000 0.758 104 E HN 0.583 nan 8.360 nan 0.000 0.467 105 R N -0.255 120.368 120.500 0.205 0.000 2.090 105 R HA 0.031 4.369 4.340 -0.004 0.000 0.228 105 R C 2.410 178.792 176.300 0.135 0.000 1.110 105 R CA 1.357 57.625 56.100 0.279 0.000 0.973 105 R CB -0.303 30.136 30.300 0.232 0.000 0.869 105 R HN 0.249 nan 8.270 nan 0.000 0.440 106 I N 0.394 121.027 120.570 0.104 0.000 2.226 106 I HA -0.296 3.872 4.170 -0.004 0.000 0.245 106 I C 2.796 178.926 176.117 0.021 0.000 1.100 106 I CA 1.221 62.565 61.300 0.073 0.000 1.374 106 I CB -0.262 37.804 38.000 0.110 0.000 1.057 106 I HN 0.157 nan 8.210 nan 0.000 0.413 107 R N 1.204 121.692 120.500 -0.020 0.000 2.070 107 R HA -0.196 4.142 4.340 -0.004 0.000 0.233 107 R C 2.421 178.688 176.300 -0.054 0.000 1.137 107 R CA 1.721 57.779 56.100 -0.070 0.000 0.945 107 R CB -0.339 29.887 30.300 -0.124 0.000 0.845 107 R HN 0.349 nan 8.270 nan 0.000 0.430 108 A N 0.316 123.107 122.820 -0.049 0.000 1.917 108 A HA -0.146 4.172 4.320 -0.004 0.000 0.219 108 A C 2.330 179.935 177.584 0.035 0.000 1.182 108 A CA 1.937 53.973 52.037 -0.001 0.000 0.633 108 A CB -1.289 17.774 19.000 0.105 0.000 0.819 108 A HN 0.614 nan 8.150 nan 0.000 0.448 109 G N -1.255 107.572 108.800 0.046 0.000 2.470 109 G HA2 0.106 4.063 3.960 -0.004 0.000 0.220 109 G HA3 0.106 4.063 3.960 -0.004 0.000 0.220 109 G C 1.291 176.212 174.900 0.034 0.000 1.121 109 G CA 1.204 46.331 45.100 0.044 0.000 0.766 109 G HN 0.758 nan 8.290 nan 0.000 0.553 110 G N -0.139 108.672 108.800 0.018 0.000 2.719 110 G HA2 0.331 4.288 3.960 -0.004 0.000 0.211 110 G HA3 0.331 4.288 3.960 -0.004 0.000 0.211 110 G C 1.383 176.311 174.900 0.045 0.000 1.140 110 G CA 0.975 46.091 45.100 0.026 0.000 0.790 110 G HN 0.538 nan 8.290 nan 0.000 0.529 111 A N -0.214 122.619 122.820 0.022 0.000 2.387 111 A HA 0.521 4.839 4.320 -0.004 0.000 0.234 111 A C 1.780 179.380 177.584 0.027 0.000 1.253 111 A CA 0.996 53.047 52.037 0.024 0.000 0.894 111 A CB -0.336 18.657 19.000 -0.011 0.000 0.963 111 A HN 1.404 nan 8.150 nan 0.000 0.508 112 G N -1.165 107.655 108.800 0.034 0.000 2.143 112 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.248 112 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.248 112 G C 0.072 174.991 174.900 0.032 0.000 0.991 112 G CA 0.269 45.389 45.100 0.033 0.000 0.689 112 G HN 0.823 nan 8.290 nan 0.000 0.522 113 V N 1.871 121.807 119.914 0.035 0.000 2.350 113 V HA 0.378 4.495 4.120 -0.004 0.000 0.276 113 V C -0.157 175.981 176.094 0.074 0.000 1.028 113 V CA -0.683 61.647 62.300 0.051 0.000 0.860 113 V CB 1.718 33.568 31.823 0.046 0.000 0.990 113 V HN 0.164 nan 8.190 nan 0.000 0.453 114 P HA 0.161 nan 4.420 nan 0.000 0.224 114 P C 0.203 177.528 177.300 0.043 0.000 1.157 114 P CA 0.768 63.896 63.100 0.046 0.000 0.799 114 P CB 0.862 32.577 31.700 0.026 0.000 0.809 115 A N -0.936 121.917 122.820 0.055 0.000 2.601 115 A HA 0.694 5.011 4.320 -0.004 0.000 0.291 115 A C -1.500 176.118 177.584 0.058 0.000 1.075 115 A CA -0.621 51.398 52.037 -0.031 0.000 0.671 115 A CB 0.632 19.538 19.000 -0.158 0.000 1.277 115 A HN 0.121 nan 8.150 nan 0.000 0.417 116 F N -2.254 117.581 119.950 -0.191 0.000 2.817 116 F HA 0.811 5.336 4.527 -0.004 0.000 0.317 116 F C -1.878 173.758 175.800 -0.274 0.000 1.168 116 F CA -1.336 56.562 58.000 -0.170 0.000 0.911 116 F CB 0.699 39.653 39.000 -0.078 0.000 1.337 116 F HN 0.511 nan 8.300 nan 0.000 0.464 117 Y N 0.041 120.406 120.300 0.109 0.000 2.446 117 Y HA 0.695 5.243 4.550 -0.004 0.000 0.338 117 Y C 0.242 176.271 175.900 0.216 0.000 1.055 117 Y CA -0.625 57.502 58.100 0.044 0.000 1.101 117 Y CB 2.219 40.646 38.460 -0.056 0.000 1.221 117 Y HN 0.896 nan 8.280 nan 0.000 0.460 118 T N -0.404 114.423 114.554 0.453 0.000 2.932 118 T HA 0.258 4.606 4.350 -0.004 0.000 0.318 118 T C 0.382 175.373 174.700 0.485 0.000 1.265 118 T CA -0.167 62.225 62.100 0.486 0.000 1.036 118 T CB 0.890 69.976 68.868 0.362 0.000 1.209 118 T HN 0.660 nan 8.240 nan 0.000 0.484 119 S N 1.557 117.473 115.700 0.360 0.000 2.496 119 S HA 0.114 4.582 4.470 -0.004 0.000 0.224 119 S C 0.862 175.517 174.600 0.092 0.000 0.996 119 S CA 0.069 58.285 58.200 0.026 0.000 0.927 119 S CB -0.423 62.620 63.200 -0.262 0.000 0.774 119 S HN 0.759 nan 8.310 nan 0.000 0.524 120 T N 2.800 117.421 114.554 0.112 0.000 2.831 120 T HA 0.442 4.790 4.350 -0.004 0.000 0.291 120 T C 1.317 176.048 174.700 0.051 0.000 0.981 120 T CA 0.893 63.029 62.100 0.061 0.000 1.174 120 T CB 0.149 69.037 68.868 0.033 0.000 0.929 120 T HN 0.909 nan 8.240 nan 0.000 0.532 121 G N 2.782 111.597 108.800 0.024 0.000 2.175 121 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.244 121 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.244 121 G C 0.005 174.936 174.900 0.051 0.000 0.982 121 G CA -0.118 44.981 45.100 -0.001 0.000 0.641 121 G HN 0.813 nan 8.290 nan 0.000 0.527 122 Y N 1.193 121.489 120.300 -0.008 0.000 2.511 122 Y HA 0.366 4.914 4.550 -0.004 0.000 0.332 122 Y C 1.478 177.373 175.900 -0.008 0.000 1.177 122 Y CA 1.094 59.191 58.100 -0.004 0.000 1.422 122 Y CB 0.835 39.286 38.460 -0.015 0.000 1.271 122 Y HN 1.406 nan 8.280 nan 0.000 0.550 123 G N 3.252 111.538 108.800 -0.856 0.000 2.153 123 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.252 123 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.252 123 G C 0.079 174.854 174.900 -0.210 0.000 0.994 123 G CA 0.619 45.372 45.100 -0.577 0.000 0.698 123 G HN 1.218 nan 8.290 nan 0.000 0.521 124 T N -3.524 110.954 114.554 -0.128 0.000 2.742 124 T HA 0.697 5.044 4.350 -0.004 0.000 0.282 124 T C 1.460 176.172 174.700 0.020 0.000 1.025 124 T CA -0.231 61.872 62.100 0.005 0.000 1.020 124 T CB 1.207 70.103 68.868 0.047 0.000 1.317 124 T HN 0.234 nan 8.240 nan 0.000 0.538 125 L N 0.758 122.046 121.223 0.109 0.000 2.265 125 L HA -0.040 4.298 4.340 -0.004 0.000 0.215 125 L C 2.737 179.642 176.870 0.058 0.000 1.117 125 L CA 0.619 55.520 54.840 0.102 0.000 0.782 125 L CB -0.671 41.504 42.059 0.193 0.000 0.914 125 L HN 0.547 nan 8.230 nan 0.000 0.441 126 V N -0.317 119.614 119.914 0.028 0.000 2.295 126 V HA -0.303 3.815 4.120 -0.004 0.000 0.246 126 V C 2.497 178.591 176.094 0.000 0.000 1.049 126 V CA 1.984 64.280 62.300 -0.006 0.000 1.024 126 V CB -0.521 31.274 31.823 -0.047 0.000 0.648 126 V HN 0.546 nan 8.190 nan 0.000 0.447 127 Q N 0.198 119.997 119.800 -0.002 0.000 2.020 127 Q HA -0.201 4.136 4.340 -0.004 0.000 0.198 127 Q C 2.112 178.110 176.000 -0.004 0.000 0.974 127 Q CA 1.883 57.692 55.803 0.010 0.000 0.829 127 Q CB -0.041 28.696 28.738 -0.002 0.000 0.894 127 Q HN 0.705 nan 8.270 nan 0.000 0.433 128 E N -0.492 119.692 120.200 -0.027 0.000 2.435 128 E HA 0.139 4.487 4.350 -0.004 0.000 0.195 128 E C 0.398 176.997 176.600 -0.002 0.000 1.029 128 E CA 0.383 56.769 56.400 -0.023 0.000 0.865 128 E CB 0.206 29.880 29.700 -0.043 0.000 0.833 128 E HN 0.558 nan 8.360 nan 0.000 0.510 129 G N -0.995 107.810 108.800 0.009 0.000 2.796 129 G HA2 -0.041 3.917 3.960 -0.004 0.000 0.571 129 G HA3 -0.041 3.917 3.960 -0.004 0.000 0.571 129 G C 0.609 175.522 174.900 0.022 0.000 1.370 129 G CA -0.570 44.539 45.100 0.014 0.000 0.856 129 G HN 0.667 nan 8.290 nan 0.000 0.538 130 G N -1.898 106.913 108.800 0.019 0.000 2.157 130 G HA2 0.090 4.047 3.960 -0.004 0.000 0.239 130 G HA3 0.090 4.047 3.960 -0.004 0.000 0.239 130 G C 0.800 175.720 174.900 0.034 0.000 0.982 130 G CA 1.496 46.608 45.100 0.019 0.000 0.650 130 G HN 2.305 nan 8.290 nan 0.000 0.527 131 S N 1.763 117.496 115.700 0.055 0.000 2.510 131 S HA 0.525 4.993 4.470 -0.004 0.000 0.279 131 S C -2.024 172.603 174.600 0.046 0.000 1.284 131 S CA -0.816 57.440 58.200 0.094 0.000 1.059 131 S CB 0.771 64.049 63.200 0.130 0.000 0.901 131 S HN 0.169 nan 8.310 nan 0.000 0.491 132 P HA 0.160 nan 4.420 nan 0.000 0.265 132 P C 0.253 177.548 177.300 -0.008 0.000 1.222 132 P CA 0.128 63.145 63.100 -0.138 0.000 0.767 132 P CB 0.275 31.730 31.700 -0.407 0.000 0.801 133 I N 2.072 122.620 120.570 -0.037 0.000 2.628 133 I HA 0.063 4.231 4.170 -0.004 0.000 0.255 133 I C 1.178 177.333 176.117 0.063 0.000 1.119 133 I CA 0.866 62.189 61.300 0.038 0.000 1.448 133 I CB 0.126 38.131 38.000 0.008 0.000 1.133 133 I HN 0.260 nan 8.210 nan 0.000 0.438 134 K N 0.046 120.406 120.400 -0.067 0.000 2.464 134 K HA 0.392 4.710 4.320 -0.004 0.000 0.253 134 K C -1.713 174.757 176.600 -0.217 0.000 0.933 134 K CA -0.572 55.677 56.287 -0.064 0.000 0.801 134 K CB 1.994 34.488 32.500 -0.010 0.000 1.271 134 K HN -0.246 nan 8.250 nan 0.000 0.430 135 Y N 1.290 121.551 120.300 -0.065 0.000 2.387 135 Y HA 0.303 4.851 4.550 -0.004 0.000 0.330 135 Y C 0.772 176.630 175.900 -0.070 0.000 1.133 135 Y CA -0.555 57.482 58.100 -0.105 0.000 1.152 135 Y CB 1.182 39.522 38.460 -0.201 0.000 1.215 135 Y HN 0.557 nan 8.280 nan 0.000 0.466 136 N N 1.584 120.362 118.700 0.131 0.000 2.381 136 N HA 0.093 4.831 4.740 -0.004 0.000 0.254 136 N C 0.871 176.399 175.510 0.030 0.000 1.264 136 N CA -0.184 52.900 53.050 0.057 0.000 0.942 136 N CB 0.819 39.328 38.487 0.037 0.000 1.190 136 N HN 0.602 nan 8.380 nan 0.000 0.495 137 K N 0.495 120.899 120.400 0.006 0.000 2.103 137 K HA -0.146 4.172 4.320 -0.004 0.000 0.207 137 K C 0.892 177.476 176.600 -0.026 0.000 1.048 137 K CA 1.318 57.597 56.287 -0.014 0.000 0.930 137 K CB -0.117 32.376 32.500 -0.012 0.000 0.716 137 K HN 0.629 nan 8.250 nan 0.000 0.444 138 D N -0.428 119.962 120.400 -0.017 0.000 2.312 138 D HA -0.083 4.555 4.640 -0.004 0.000 0.211 138 D C 1.290 177.566 176.300 -0.040 0.000 0.964 138 D CA 1.228 55.213 54.000 -0.025 0.000 0.877 138 D CB 0.109 40.900 40.800 -0.014 0.000 0.924 138 D HN 0.392 nan 8.370 nan 0.000 0.515 139 G N 0.699 109.476 108.800 -0.039 0.000 2.179 139 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.220 139 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.220 139 G C 0.445 175.348 174.900 0.006 0.000 0.990 139 G CA 0.323 45.372 45.100 -0.085 0.000 0.646 139 G HN 0.702 nan 8.290 nan 0.000 0.517 140 S N -0.111 115.620 115.700 0.052 0.000 2.617 140 S HA 0.677 5.144 4.470 -0.004 0.000 0.259 140 S C 0.570 175.269 174.600 0.165 0.000 1.301 140 S CA -0.585 57.667 58.200 0.087 0.000 0.984 140 S CB 1.281 64.505 63.200 0.040 0.000 0.954 140 S HN 0.534 nan 8.310 nan 0.000 0.572 141 I N 1.796 122.425 120.570 0.099 0.000 2.337 141 I HA 0.231 4.398 4.170 -0.004 0.000 0.291 141 I C 1.245 177.350 176.117 -0.019 0.000 1.046 141 I CA -0.454 60.844 61.300 -0.004 0.000 1.324 141 I CB 0.947 38.908 38.000 -0.066 0.000 1.409 141 I HN 0.920 nan 8.210 nan 0.000 0.494 142 A N 7.901 130.699 122.820 -0.035 0.000 1.861 142 A HA 0.247 4.565 4.320 -0.004 0.000 0.212 142 A C 0.933 178.497 177.584 -0.033 0.000 1.199 142 A CA 0.953 52.977 52.037 -0.021 0.000 0.613 142 A CB 0.112 19.108 19.000 -0.007 0.000 0.846 142 A HN 0.632 nan 8.150 nan 0.000 0.446 143 I N -0.642 119.894 120.570 -0.057 0.000 2.498 143 I HA 0.588 4.755 4.170 -0.004 0.000 0.290 143 I C -0.176 175.903 176.117 -0.063 0.000 1.032 143 I CA -0.662 60.612 61.300 -0.044 0.000 1.073 143 I CB 2.066 40.050 38.000 -0.026 0.000 1.251 143 I HN 0.228 nan 8.210 nan 0.000 0.426 144 A N 3.799 126.594 122.820 -0.040 0.000 2.354 144 A HA 0.760 5.077 4.320 -0.004 0.000 0.321 144 A C -0.063 177.514 177.584 -0.013 0.000 1.125 144 A CA -0.578 51.439 52.037 -0.033 0.000 0.799 144 A CB 1.486 20.471 19.000 -0.025 0.000 1.293 144 A HN 0.755 nan 8.150 nan 0.000 0.452 145 S N 1.141 116.840 115.700 -0.001 0.000 2.564 145 S HA 0.344 4.811 4.470 -0.004 0.000 0.278 145 S C -0.142 174.460 174.600 0.003 0.000 1.333 145 S CA -0.289 57.914 58.200 0.005 0.000 1.048 145 S CB 0.290 63.499 63.200 0.016 0.000 0.900 145 S HN 0.590 nan 8.310 nan 0.000 0.505 146 K N 2.290 122.690 120.400 0.000 0.000 2.154 146 K HA 0.401 4.719 4.320 -0.004 0.000 0.264 146 K C -2.482 174.119 176.600 0.002 0.000 1.008 146 K CA -1.867 54.420 56.287 0.000 0.000 0.937 146 K CB 0.117 32.616 32.500 -0.002 0.000 1.002 146 K HN 0.463 nan 8.250 nan 0.000 0.469 147 P HA 0.106 nan 4.420 nan 0.000 0.272 147 P C -0.810 176.495 177.300 0.010 0.000 1.230 147 P CA -0.248 62.858 63.100 0.009 0.000 0.788 147 P CB 0.597 32.305 31.700 0.013 0.000 0.949 148 R N 1.421 121.932 120.500 0.019 0.000 2.474 148 R HA 0.296 4.634 4.340 -0.004 0.000 0.295 148 R C 0.123 176.460 176.300 0.062 0.000 0.980 148 R CA -0.645 55.468 56.100 0.021 0.000 0.934 148 R CB 0.562 30.870 30.300 0.014 0.000 1.101 148 R HN 0.544 nan 8.270 nan 0.000 0.469 149 E N 1.321 121.558 120.200 0.062 0.000 2.415 149 E HA 0.086 4.434 4.350 -0.004 0.000 0.263 149 E C -0.271 176.450 176.600 0.202 0.000 0.995 149 E CA -0.024 56.443 56.400 0.113 0.000 0.915 149 E CB 0.894 30.657 29.700 0.105 0.000 0.951 149 E HN 0.132 nan 8.360 nan 0.000 0.449 150 V N 3.860 123.903 119.914 0.215 0.000 2.539 150 V HA 0.461 4.579 4.120 -0.004 0.000 0.292 150 V C 0.143 176.381 176.094 0.239 0.000 1.045 150 V CA -0.443 62.025 62.300 0.280 0.000 0.945 150 V CB 1.451 33.453 31.823 0.300 0.000 0.993 150 V HN 0.639 nan 8.190 nan 0.000 0.464 151 R N 2.399 123.033 120.500 0.223 0.000 2.626 151 R HA 0.406 4.744 4.340 -0.004 0.000 0.274 151 R C -1.038 175.186 176.300 -0.127 0.000 1.031 151 R CA -0.599 55.484 56.100 -0.028 0.000 0.898 151 R CB 1.940 32.113 30.300 -0.211 0.000 1.222 151 R HN 0.833 nan 8.270 nan 0.000 0.455 152 E N 3.890 123.885 120.200 -0.342 0.000 2.227 152 E HA 0.270 4.618 4.350 -0.004 0.000 0.282 152 E C -1.490 174.796 176.600 -0.524 0.000 1.015 152 E CA -0.388 55.779 56.400 -0.388 0.000 0.823 152 E CB 0.712 30.136 29.700 -0.460 0.000 1.081 152 E HN 0.355 nan 8.360 nan 0.000 0.396 153 F N 3.322 123.255 119.950 -0.029 0.000 2.518 153 F HA 0.279 4.804 4.527 -0.004 0.000 0.323 153 F C 0.235 176.040 175.800 0.008 0.000 1.129 153 F CA -0.962 56.980 58.000 -0.097 0.000 0.920 153 F CB 1.522 40.319 39.000 -0.339 0.000 1.160 153 F HN 0.497 nan 8.300 nan 0.000 0.440 154 N N 2.436 121.202 118.700 0.111 0.000 2.725 154 N HA -0.205 4.533 4.740 -0.004 0.000 0.251 154 N C 0.954 176.488 175.510 0.040 0.000 1.031 154 N CA 1.165 54.257 53.050 0.069 0.000 0.720 154 N CB -0.978 37.562 38.487 0.089 0.000 0.930 154 N HN 1.195 nan 8.380 nan 0.000 0.543 155 G N -0.684 108.101 108.800 -0.025 0.000 2.153 155 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.252 155 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.252 155 G C -0.232 174.604 174.900 -0.105 0.000 0.994 155 G CA 0.880 45.938 45.100 -0.069 0.000 0.698 155 G HN 0.729 nan 8.290 nan 0.000 0.521 156 Q N -0.604 119.128 119.800 -0.113 0.000 2.416 156 Q HA 0.476 4.814 4.340 -0.004 0.000 0.281 156 Q C -0.985 174.778 176.000 -0.395 0.000 1.067 156 Q CA -0.925 54.747 55.803 -0.220 0.000 0.809 156 Q CB 1.368 30.020 28.738 -0.143 0.000 1.418 156 Q HN 0.430 nan 8.270 nan 0.000 0.411 157 H N 2.499 121.251 119.070 -0.530 0.000 2.489 157 H HA 0.387 4.941 4.556 -0.004 0.000 0.322 157 H C -0.982 173.843 175.328 -0.840 0.000 1.091 157 H CA 0.267 55.916 56.048 -0.665 0.000 1.291 157 H CB 0.488 29.533 29.762 -1.194 0.000 1.436 157 H HN 0.398 nan 8.280 nan 0.000 0.480 158 F N 1.977 121.893 119.950 -0.056 0.000 2.603 158 F HA 0.409 4.933 4.527 -0.004 0.000 0.317 158 F C 0.451 176.415 175.800 0.272 0.000 1.066 158 F CA -1.085 56.993 58.000 0.131 0.000 0.941 158 F CB 1.653 40.797 39.000 0.241 0.000 1.291 158 F HN 0.349 nan 8.300 nan 0.000 0.472 159 I N 0.575 121.432 120.570 0.479 0.000 2.693 159 I HA 0.665 4.833 4.170 -0.004 0.000 0.303 159 I C -1.453 174.772 176.117 0.179 0.000 1.025 159 I CA -1.214 60.293 61.300 0.345 0.000 1.086 159 I CB 1.975 40.105 38.000 0.216 0.000 1.268 159 I HN 0.421 nan 8.210 nan 0.000 0.440 160 L N 4.515 125.711 121.223 -0.045 0.000 2.290 160 L HA 0.455 4.792 4.340 -0.004 0.000 0.284 160 L C -0.347 176.272 176.870 -0.417 0.000 1.078 160 L CA 0.592 55.128 54.840 -0.506 0.000 0.815 160 L CB 0.331 42.099 42.059 -0.485 0.000 1.162 160 L HN 0.595 nan 8.230 nan 0.000 0.435 161 E N 4.516 124.309 120.200 -0.678 0.000 2.199 161 E HA 0.371 4.719 4.350 -0.004 0.000 0.269 161 E C -0.950 175.298 176.600 -0.586 0.000 0.899 161 E CA -0.542 55.480 56.400 -0.630 0.000 0.772 161 E CB 1.832 31.069 29.700 -0.771 0.000 1.155 161 E HN 0.594 nan 8.360 nan 0.000 0.408 162 E N 0.696 120.732 120.200 -0.274 0.000 2.248 162 E HA 0.508 4.855 4.350 -0.004 0.000 0.272 162 E C -0.404 176.191 176.600 -0.008 0.000 1.008 162 E CA -0.803 55.520 56.400 -0.128 0.000 0.856 162 E CB 1.657 31.309 29.700 -0.080 0.000 1.120 162 E HN 0.526 nan 8.360 nan 0.000 0.397 163 A N 2.754 125.609 122.820 0.058 0.000 2.520 163 A HA 0.145 4.462 4.320 -0.004 0.000 0.235 163 A C -0.065 177.558 177.584 0.065 0.000 1.065 163 A CA 0.304 52.402 52.037 0.102 0.000 0.764 163 A CB 0.003 19.053 19.000 0.085 0.000 1.002 163 A HN 0.537 nan 8.150 nan 0.000 0.502 164 I N 1.666 122.281 120.570 0.075 0.000 2.378 164 I HA 0.449 4.617 4.170 -0.004 0.000 0.291 164 I C 0.418 176.566 176.117 0.051 0.000 0.992 164 I CA -0.159 61.174 61.300 0.055 0.000 1.154 164 I CB 1.464 39.501 38.000 0.061 0.000 1.315 164 I HN 0.759 nan 8.210 nan 0.000 0.448 165 R N 3.709 124.234 120.500 0.042 0.000 2.686 165 R HA 0.680 5.018 4.340 -0.004 0.000 0.283 165 R C -0.526 175.798 176.300 0.040 0.000 0.978 165 R CA -0.573 55.550 56.100 0.039 0.000 0.897 165 R CB 2.176 32.497 30.300 0.035 0.000 1.192 165 R HN 0.767 nan 8.270 nan 0.000 0.457 166 G N 0.723 109.548 108.800 0.041 0.000 2.434 166 G HA2 0.138 4.096 3.960 -0.004 0.000 0.330 166 G HA3 0.138 4.096 3.960 -0.004 0.000 0.330 166 G C -0.105 174.818 174.900 0.038 0.000 1.155 166 G CA -0.486 44.646 45.100 0.054 0.000 0.917 166 G HN 0.686 nan 8.290 nan 0.000 0.493 167 D N -0.430 120.015 120.400 0.076 0.000 2.162 167 D HA 0.025 4.663 4.640 -0.004 0.000 0.203 167 D C -0.062 176.155 176.300 -0.139 0.000 0.967 167 D CA 1.301 55.322 54.000 0.035 0.000 0.840 167 D CB 0.173 41.097 40.800 0.208 0.000 0.972 167 D HN 0.199 nan 8.370 nan 0.000 0.482 168 F N -0.515 119.454 119.950 0.033 0.000 2.599 168 F HA 0.564 5.089 4.527 -0.004 0.000 0.311 168 F C -0.434 175.380 175.800 0.022 0.000 1.076 168 F CA -1.246 56.773 58.000 0.030 0.000 0.937 168 F CB 2.007 41.016 39.000 0.015 0.000 1.282 168 F HN -0.297 nan 8.300 nan 0.000 0.460 169 A N 2.967 125.901 122.820 0.190 0.000 2.343 169 A HA 0.824 5.142 4.320 -0.004 0.000 0.308 169 A C -1.569 176.085 177.584 0.117 0.000 1.092 169 A CA -0.591 51.517 52.037 0.118 0.000 0.751 169 A CB 0.867 19.902 19.000 0.059 0.000 1.203 169 A HN 0.727 nan 8.150 nan 0.000 0.452 170 L N 3.238 124.516 121.223 0.091 0.000 2.280 170 L HA 0.592 4.930 4.340 -0.004 0.000 0.287 170 L C -0.876 176.040 176.870 0.077 0.000 1.023 170 L CA -0.744 54.138 54.840 0.070 0.000 0.819 170 L CB 1.324 43.406 42.059 0.038 0.000 1.212 170 L HN 0.417 nan 8.230 nan 0.000 0.420 171 V N 2.815 122.784 119.914 0.091 0.000 2.656 171 V HA 0.443 4.561 4.120 -0.004 0.000 0.307 171 V C -0.304 175.882 176.094 0.154 0.000 1.051 171 V CA -0.834 61.545 62.300 0.133 0.000 0.893 171 V CB 2.396 34.304 31.823 0.142 0.000 0.999 171 V HN 0.592 nan 8.190 nan 0.000 0.426 172 K N 3.332 123.852 120.400 0.201 0.000 2.182 172 K HA 0.890 5.208 4.320 -0.004 0.000 0.262 172 K C -0.661 176.098 176.600 0.265 0.000 0.957 172 K CA 0.001 56.413 56.287 0.207 0.000 0.842 172 K CB 1.679 34.298 32.500 0.198 0.000 1.099 172 K HN 0.973 nan 8.250 nan 0.000 0.438 173 A N 3.196 126.094 122.820 0.130 0.000 2.566 173 A HA 0.460 4.777 4.320 -0.004 0.000 0.292 173 A C -0.671 176.933 177.584 0.032 0.000 1.112 173 A CA -0.807 51.205 52.037 -0.043 0.000 0.707 173 A CB 0.242 18.979 19.000 -0.438 0.000 1.302 173 A HN 0.904 nan 8.150 nan 0.000 0.409 174 W N 1.166 122.347 121.300 -0.200 0.000 2.474 174 W HA 0.248 4.906 4.660 -0.003 0.000 0.319 174 W C 0.147 176.613 176.519 -0.088 0.000 1.165 174 W CA 1.341 58.610 57.345 -0.127 0.000 1.356 174 W CB 0.001 29.415 29.460 -0.076 0.000 1.172 174 W HN 0.546 nan 8.180 nan 0.000 0.478 175 K N -0.300 120.006 120.400 -0.158 0.000 2.385 175 K HA 0.634 4.951 4.320 -0.004 0.000 0.248 175 K C -1.218 175.393 176.600 0.018 0.000 0.955 175 K CA -0.739 55.434 56.287 -0.190 0.000 0.816 175 K CB 2.201 34.484 32.500 -0.361 0.000 1.250 175 K HN -0.111 nan 8.250 nan 0.000 0.434 176 A N 1.738 124.613 122.820 0.092 0.000 2.414 176 A HA 0.458 4.776 4.320 -0.004 0.000 0.306 176 A C -1.185 176.497 177.584 0.163 0.000 1.054 176 A CA -0.827 51.318 52.037 0.180 0.000 0.724 176 A CB 1.032 20.096 19.000 0.108 0.000 1.267 176 A HN 0.812 nan 8.150 nan 0.000 0.418 177 D N 0.617 121.147 120.400 0.217 0.000 2.423 177 D HA 0.174 4.812 4.640 -0.004 0.000 0.255 177 D C 0.629 177.018 176.300 0.149 0.000 1.174 177 D CA -0.382 53.620 54.000 0.004 0.000 1.008 177 D CB 0.499 41.232 40.800 -0.113 0.000 1.101 177 D HN 0.356 nan 8.370 nan 0.000 0.516 178 Q N -0.593 119.230 119.800 0.039 0.000 2.437 178 Q HA -0.032 4.305 4.340 -0.004 0.000 0.210 178 Q C 1.627 177.740 176.000 0.188 0.000 0.972 178 Q CA 1.096 56.898 55.803 -0.002 0.000 0.903 178 Q CB -0.069 28.564 28.738 -0.174 0.000 0.967 178 Q HN 0.687 nan 8.270 nan 0.000 0.486 179 A N -0.432 122.500 122.820 0.187 0.000 2.072 179 A HA 0.236 4.553 4.320 -0.004 0.000 0.216 179 A C 1.600 179.327 177.584 0.239 0.000 1.156 179 A CA 1.277 53.428 52.037 0.190 0.000 0.701 179 A CB 0.067 19.133 19.000 0.109 0.000 0.816 179 A HN 0.426 nan 8.150 nan 0.000 0.458 180 G N -1.214 107.747 108.800 0.268 0.000 2.184 180 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.206 180 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.206 180 G C -0.071 174.881 174.900 0.087 0.000 0.995 180 G CA -0.050 45.116 45.100 0.110 0.000 0.651 180 G HN 0.420 nan 8.290 nan 0.000 0.511 181 N N 0.163 118.946 118.700 0.139 0.000 2.479 181 N HA 0.460 5.197 4.740 -0.004 0.000 0.257 181 N C -0.085 175.465 175.510 0.068 0.000 1.232 181 N CA 0.530 53.645 53.050 0.107 0.000 0.920 181 N CB 1.890 40.475 38.487 0.163 0.000 1.105 181 N HN 0.204 nan 8.380 nan 0.000 0.444 182 V N 0.086 119.923 119.914 -0.128 0.000 3.007 182 V HA 0.561 4.679 4.120 -0.004 0.000 0.311 182 V C 0.096 175.850 176.094 -0.566 0.000 1.120 182 V CA -0.704 61.423 62.300 -0.288 0.000 0.980 182 V CB 2.224 33.895 31.823 -0.253 0.000 1.033 182 V HN 0.929 nan 8.190 nan 0.000 0.429 183 T N -0.052 114.095 114.554 -0.678 0.000 2.865 183 T HA 0.849 5.197 4.350 -0.004 0.000 0.294 183 T C -1.210 173.245 174.700 -0.409 0.000 1.119 183 T CA -0.574 61.171 62.100 -0.592 0.000 1.007 183 T CB 1.953 70.367 68.868 -0.757 0.000 1.225 183 T HN 0.205 nan 8.240 nan 0.000 0.515 184 F N -0.273 119.939 119.950 0.436 0.000 2.577 184 F HA 0.722 5.247 4.527 -0.003 0.000 0.318 184 F C 0.363 176.297 175.800 0.223 0.000 1.065 184 F CA -1.228 56.943 58.000 0.285 0.000 0.929 184 F CB 2.224 41.295 39.000 0.118 0.000 1.237 184 F HN 0.601 nan 8.300 nan 0.000 0.468 185 R N 2.546 123.132 120.500 0.142 0.000 2.310 185 R HA 0.456 4.793 4.340 -0.004 0.000 0.324 185 R C -0.192 175.843 176.300 -0.441 0.000 0.955 185 R CA -0.253 55.659 56.100 -0.312 0.000 0.830 185 R CB 0.595 30.354 30.300 -0.901 0.000 1.154 185 R HN 0.803 nan 8.270 nan 0.000 0.458 186 K N 0.727 120.689 120.400 -0.729 0.000 1.844 186 K HA -0.284 4.034 4.320 -0.004 0.000 0.160 186 K C 0.614 176.647 176.600 -0.944 0.000 1.448 186 K CA 1.725 57.158 56.287 -1.423 0.000 0.446 186 K CB -1.500 30.465 32.500 -0.891 0.000 0.635 186 K HN 0.737 nan 8.250 nan 0.000 0.848 187 S N 0.506 115.873 115.700 -0.553 0.000 2.650 187 S HA 0.230 4.698 4.470 -0.004 0.000 0.219 187 S C 1.495 175.984 174.600 -0.185 0.000 0.960 187 S CA 0.591 58.623 58.200 -0.279 0.000 0.925 187 S CB 0.413 63.516 63.200 -0.161 0.000 0.775 187 S HN 0.606 nan 8.310 nan 0.000 0.525 188 A N 1.621 124.343 122.820 -0.164 0.000 2.239 188 A HA 0.143 4.461 4.320 -0.004 0.000 0.209 188 A C 2.161 179.738 177.584 -0.012 0.000 1.171 188 A CA 0.591 52.605 52.037 -0.039 0.000 0.768 188 A CB -0.545 18.442 19.000 -0.022 0.000 0.790 188 A HN 0.585 nan 8.150 nan 0.000 0.478 189 R N 0.627 121.042 120.500 -0.143 0.000 2.055 189 R HA -0.176 4.161 4.340 -0.004 0.000 0.228 189 R C 1.711 177.801 176.300 -0.350 0.000 1.143 189 R CA 1.667 57.534 56.100 -0.389 0.000 0.945 189 R CB -0.454 29.565 30.300 -0.468 0.000 0.841 189 R HN 0.703 nan 8.270 nan 0.000 0.429 190 N N -0.610 117.936 118.700 -0.258 0.000 1.109 190 N HA -0.354 4.383 4.740 -0.004 0.000 0.142 190 N C 0.897 176.281 175.510 -0.209 0.000 0.434 190 N CA 2.627 55.569 53.050 -0.180 0.000 0.976 190 N CB -1.473 37.052 38.487 0.064 0.000 1.494 190 N HN 0.232 nan 8.380 nan 0.000 0.474 191 F N 0.207 120.124 119.950 -0.055 0.000 2.789 191 F HA 0.277 4.801 4.527 -0.004 0.000 0.300 191 F C 2.072 177.824 175.800 -0.079 0.000 1.132 191 F CA 0.001 57.980 58.000 -0.035 0.000 1.404 191 F CB -0.217 38.805 39.000 0.036 0.000 1.114 191 F HN 0.263 nan 8.300 nan 0.000 0.584 192 N N 0.563 119.275 118.700 0.020 0.000 2.166 192 N HA -0.184 4.553 4.740 -0.004 0.000 0.186 192 N C 2.068 177.514 175.510 -0.108 0.000 1.019 192 N CA 1.117 54.167 53.050 0.000 0.000 0.856 192 N CB -0.343 38.189 38.487 0.074 0.000 0.993 192 N HN 0.348 nan 8.380 nan 0.000 0.426 193 L N 2.038 123.029 121.223 -0.387 0.000 1.973 193 L HA -0.043 4.295 4.340 -0.004 0.000 0.208 193 L C -0.768 175.994 176.870 -0.181 0.000 1.073 193 L CA 1.485 56.132 54.840 -0.322 0.000 0.746 193 L CB -1.237 40.542 42.059 -0.467 0.000 0.891 193 L HN 0.064 nan 8.230 nan 0.000 0.433 194 P HA -0.223 nan 4.420 nan 0.000 0.215 194 P C 1.837 179.087 177.300 -0.084 0.000 1.153 194 P CA 1.909 64.925 63.100 -0.140 0.000 0.853 194 P CB -0.182 31.447 31.700 -0.120 0.000 0.788 195 M N -1.135 118.461 119.600 -0.006 0.000 2.267 195 M HA -0.157 4.321 4.480 -0.004 0.000 0.263 195 M C 2.353 178.649 176.300 -0.007 0.000 1.063 195 M CA 1.261 56.579 55.300 0.031 0.000 1.090 195 M CB -1.004 31.649 32.600 0.088 0.000 1.392 195 M HN 0.024 nan 8.290 nan 0.000 0.422 196 C N 0.740 120.019 119.300 -0.035 0.000 2.437 196 C HA -0.093 4.364 4.460 -0.004 0.000 0.283 196 C C 2.207 177.116 174.990 -0.136 0.000 1.424 196 C CA 1.039 60.026 59.018 -0.052 0.000 1.782 196 C CB -0.891 26.849 27.740 0.001 0.000 1.833 196 C HN 0.448 nan 8.230 nan 0.000 0.532 197 K N -0.396 119.878 120.400 -0.209 0.000 2.360 197 K HA 0.241 4.559 4.320 -0.004 0.000 0.196 197 K C 1.153 177.730 176.600 -0.039 0.000 1.049 197 K CA 0.597 56.741 56.287 -0.238 0.000 1.049 197 K CB 0.286 32.480 32.500 -0.510 0.000 0.881 197 K HN 0.270 nan 8.250 nan 0.000 0.542 198 A N 1.176 123.980 122.820 -0.027 0.000 2.545 198 A HA 0.572 4.890 4.320 -0.004 0.000 0.277 198 A C 0.069 177.669 177.584 0.026 0.000 1.301 198 A CA -0.272 51.772 52.037 0.011 0.000 0.935 198 A CB 0.249 19.257 19.000 0.013 0.000 1.093 198 A HN 0.173 nan 8.150 nan 0.000 0.519 199 A N -0.888 121.947 122.820 0.026 0.000 2.454 199 A HA 0.652 4.969 4.320 -0.004 0.000 0.302 199 A C 0.575 178.176 177.584 0.028 0.000 1.079 199 A CA -0.057 51.990 52.037 0.016 0.000 0.731 199 A CB 0.942 19.948 19.000 0.010 0.000 1.299 199 A HN 0.103 nan 8.150 nan 0.000 0.413 200 E N 0.607 120.787 120.200 -0.034 0.000 2.051 200 E HA -0.051 4.297 4.350 -0.004 0.000 0.192 200 E C 0.301 176.884 176.600 -0.028 0.000 0.991 200 E CA 2.276 58.644 56.400 -0.054 0.000 0.799 200 E CB 0.044 29.658 29.700 -0.143 0.000 0.748 200 E HN 0.602 nan 8.360 nan 0.000 0.449 201 T N 0.678 115.104 114.554 -0.212 0.000 2.809 201 T HA 0.419 4.767 4.350 -0.004 0.000 0.284 201 T C -0.840 173.850 174.700 -0.016 0.000 0.992 201 T CA -0.376 61.680 62.100 -0.074 0.000 0.957 201 T CB 1.441 69.992 68.868 -0.529 0.000 0.942 201 T HN 0.190 nan 8.240 nan 0.000 0.439 202 T N 0.263 114.831 114.554 0.023 0.000 2.771 202 T HA 0.680 5.027 4.350 -0.004 0.000 0.281 202 T C -0.351 174.352 174.700 0.006 0.000 0.982 202 T CA -0.727 61.330 62.100 -0.071 0.000 0.978 202 T CB 0.857 69.572 68.868 -0.255 0.000 0.930 202 T HN 0.287 nan 8.240 nan 0.000 0.447 203 V N 4.090 124.037 119.914 0.056 0.000 2.378 203 V HA 0.510 4.628 4.120 -0.004 0.000 0.288 203 V C -0.204 175.907 176.094 0.029 0.000 1.016 203 V CA -0.822 61.500 62.300 0.036 0.000 0.840 203 V CB 1.454 33.301 31.823 0.041 0.000 0.994 203 V HN 0.893 nan 8.190 nan 0.000 0.431 204 V N 5.177 125.100 119.914 0.014 0.000 2.459 204 V HA 0.495 4.613 4.120 -0.004 0.000 0.295 204 V C 0.007 176.128 176.094 0.046 0.000 1.029 204 V CA -0.644 61.676 62.300 0.034 0.000 0.874 204 V CB 1.868 33.698 31.823 0.012 0.000 0.985 204 V HN 1.052 nan 8.190 nan 0.000 0.438 205 E N 4.471 124.724 120.200 0.088 0.000 2.191 205 E HA 0.770 5.117 4.350 -0.004 0.000 0.274 205 E C -0.947 175.752 176.600 0.165 0.000 0.948 205 E CA -0.766 55.716 56.400 0.137 0.000 0.802 205 E CB 2.308 32.109 29.700 0.168 0.000 1.137 205 E HN 0.505 nan 8.360 nan 0.000 0.397 206 V N -0.149 119.875 119.914 0.184 0.000 2.962 206 V HA 0.352 4.470 4.120 -0.004 0.000 0.313 206 V C 0.455 176.654 176.094 0.176 0.000 1.099 206 V CA -0.798 61.579 62.300 0.128 0.000 0.971 206 V CB 1.742 33.604 31.823 0.064 0.000 1.028 206 V HN 0.883 nan 8.190 nan 0.000 0.430 207 E N 0.838 121.053 120.200 0.025 0.000 2.158 207 E HA 0.103 4.451 4.350 -0.004 0.000 0.191 207 E C 0.414 177.075 176.600 0.100 0.000 0.982 207 E CA 1.015 57.416 56.400 0.002 0.000 0.823 207 E CB 0.509 30.143 29.700 -0.110 0.000 0.766 207 E HN 0.830 nan 8.360 nan 0.000 0.468 208 E N 0.286 120.506 120.200 0.033 0.000 2.343 208 E HA 0.358 4.705 4.350 -0.004 0.000 0.278 208 E C -1.508 175.078 176.600 -0.023 0.000 0.910 208 E CA -0.428 55.968 56.400 -0.007 0.000 0.757 208 E CB 1.663 31.313 29.700 -0.083 0.000 1.218 208 E HN -0.070 nan 8.360 nan 0.000 0.435 209 I N 4.746 125.313 120.570 -0.005 0.000 2.355 209 I HA 0.293 4.461 4.170 -0.004 0.000 0.288 209 I C 0.148 176.216 176.117 -0.082 0.000 0.999 209 I CA -0.883 60.416 61.300 -0.002 0.000 1.163 209 I CB 1.355 39.394 38.000 0.065 0.000 1.316 209 I HN 0.331 nan 8.210 nan 0.000 0.454 210 V N 1.881 121.700 119.914 -0.158 0.000 3.193 210 V HA 0.574 4.692 4.120 -0.004 0.000 0.320 210 V C -0.333 175.623 176.094 -0.231 0.000 1.112 210 V CA -0.666 61.491 62.300 -0.239 0.000 1.026 210 V CB 1.920 33.503 31.823 -0.401 0.000 1.128 210 V HN 0.567 nan 8.190 nan 0.000 0.452 211 D N 0.035 120.299 120.400 -0.227 0.000 2.329 211 D HA 0.383 5.021 4.640 -0.004 0.000 0.246 211 D C 0.098 176.267 176.300 -0.218 0.000 1.111 211 D CA -0.359 53.530 54.000 -0.185 0.000 0.941 211 D CB 0.911 41.624 40.800 -0.144 0.000 1.169 211 D HN 0.633 nan 8.370 nan 0.000 0.441 212 I N 1.542 122.024 120.570 -0.147 0.000 2.683 212 I HA 0.179 4.347 4.170 -0.004 0.000 0.286 212 I C 1.681 177.728 176.117 -0.117 0.000 1.175 212 I CA 0.940 62.172 61.300 -0.114 0.000 1.429 212 I CB 0.494 38.461 38.000 -0.055 0.000 1.371 212 I HN 0.761 nan 8.210 nan 0.000 0.569 213 G N 3.397 112.131 108.800 -0.110 0.000 2.213 213 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.226 213 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.226 213 G C 1.008 175.830 174.900 -0.129 0.000 0.992 213 G CA 0.359 45.407 45.100 -0.086 0.000 0.632 213 G HN 0.560 nan 8.290 nan 0.000 0.511 214 S N 0.080 115.620 115.700 -0.268 0.000 2.382 214 S HA 0.212 4.679 4.470 -0.004 0.000 0.228 214 S C 0.817 175.262 174.600 -0.259 0.000 1.027 214 S CA 0.833 58.829 58.200 -0.340 0.000 0.991 214 S CB -0.145 62.718 63.200 -0.562 0.000 0.823 214 S HN 0.383 nan 8.310 nan 0.000 0.469 215 F N 1.732 121.633 119.950 -0.082 0.000 2.396 215 F HA 0.569 5.095 4.527 -0.002 0.000 0.343 215 F C 0.717 176.488 175.800 -0.049 0.000 1.104 215 F CA -2.056 55.895 58.000 -0.082 0.000 1.161 215 F CB 0.060 38.999 39.000 -0.102 0.000 1.146 215 F HN -0.029 nan 8.300 nan 0.000 0.522 216 A N 5.571 128.491 122.820 0.166 0.000 2.488 216 A HA 0.290 4.607 4.320 -0.004 0.000 0.249 216 A C -1.370 176.268 177.584 0.091 0.000 1.083 216 A CA -1.041 51.053 52.037 0.095 0.000 0.768 216 A CB -0.220 18.823 19.000 0.072 0.000 1.017 216 A HN 0.593 nan 8.150 nan 0.000 0.496 217 P HA -0.150 nan 4.420 nan 0.000 0.220 217 P C 0.616 177.940 177.300 0.040 0.000 1.148 217 P CA 1.259 64.394 63.100 0.058 0.000 0.803 217 P CB 0.261 31.988 31.700 0.045 0.000 0.782 218 E N -0.041 120.183 120.200 0.040 0.000 2.204 218 E HA -0.102 4.246 4.350 -0.004 0.000 0.194 218 E C 0.914 177.541 176.600 0.045 0.000 0.989 218 E CA 0.927 57.351 56.400 0.040 0.000 0.824 218 E CB -0.476 29.248 29.700 0.040 0.000 0.756 218 E HN 0.305 nan 8.360 nan 0.000 0.477 219 D N -0.193 120.223 120.400 0.026 0.000 2.463 219 D HA 0.121 4.759 4.640 -0.004 0.000 0.224 219 D C -0.198 175.981 176.300 -0.201 0.000 1.174 219 D CA -0.024 53.977 54.000 0.002 0.000 0.829 219 D CB 0.256 41.071 40.800 0.024 0.000 0.993 219 D HN 0.177 nan 8.370 nan 0.000 0.497 220 I N 0.992 121.466 120.570 -0.160 0.000 2.379 220 I HA 0.050 4.217 4.170 -0.004 0.000 0.290 220 I C 1.437 177.504 176.117 -0.084 0.000 1.063 220 I CA -0.167 60.962 61.300 -0.286 0.000 1.351 220 I CB 0.732 38.654 38.000 -0.131 0.000 1.410 220 I HN -0.018 nan 8.210 nan 0.000 0.505 221 H N 5.957 124.992 119.070 -0.058 0.000 2.372 221 H HA 0.185 4.739 4.556 -0.004 0.000 0.301 221 H C 0.099 175.518 175.328 0.152 0.000 1.065 221 H CA 0.434 56.542 56.048 0.101 0.000 1.364 221 H CB 0.529 30.465 29.762 0.290 0.000 1.406 221 H HN 0.330 nan 8.280 nan 0.000 0.521 222 I N 2.084 122.800 120.570 0.242 0.000 2.420 222 I HA 0.231 4.399 4.170 -0.004 0.000 0.282 222 I C -2.524 173.694 176.117 0.168 0.000 1.019 222 I CA -2.779 58.663 61.300 0.238 0.000 1.130 222 I CB 1.568 39.728 38.000 0.266 0.000 1.262 222 I HN -0.152 nan 8.210 nan 0.000 0.454 223 P HA 0.103 nan 4.420 nan 0.000 0.269 223 P C 0.817 178.174 177.300 0.094 0.000 1.209 223 P CA -0.313 62.857 63.100 0.117 0.000 0.776 223 P CB 0.577 32.324 31.700 0.078 0.000 0.876 224 K N 2.897 123.326 120.400 0.049 0.000 2.218 224 K HA -0.189 4.129 4.320 -0.004 0.000 0.205 224 K C 1.707 178.315 176.600 0.012 0.000 1.046 224 K CA 1.552 57.864 56.287 0.042 0.000 0.933 224 K CB -0.962 31.570 32.500 0.052 0.000 0.728 224 K HN 0.334 nan 8.250 nan 0.000 0.454 225 I N 0.664 121.186 120.570 -0.079 0.000 2.315 225 I HA -0.308 3.860 4.170 -0.004 0.000 0.251 225 I C 1.454 177.497 176.117 -0.124 0.000 1.125 225 I CA 1.429 62.634 61.300 -0.159 0.000 1.392 225 I CB 0.013 37.811 38.000 -0.335 0.000 1.065 225 I HN 0.124 nan 8.210 nan 0.000 0.424 226 Y N -0.085 120.232 120.300 0.028 0.000 2.475 226 Y HA 0.128 4.676 4.550 -0.004 0.000 0.289 226 Y C 0.916 176.682 175.900 -0.224 0.000 1.121 226 Y CA 0.018 58.081 58.100 -0.061 0.000 1.257 226 Y CB -0.354 38.084 38.460 -0.035 0.000 1.026 226 Y HN -0.163 nan 8.280 nan 0.000 0.555 227 V N 1.190 121.124 119.914 0.034 0.000 2.353 227 V HA 0.073 4.190 4.120 -0.004 0.000 0.264 227 V C 0.310 176.428 176.094 0.040 0.000 1.049 227 V CA -0.196 62.084 62.300 -0.034 0.000 0.896 227 V CB 0.376 32.193 31.823 -0.010 0.000 1.025 227 V HN 0.449 nan 8.190 nan 0.000 0.475 228 H N 3.425 122.508 119.070 0.021 0.000 2.418 228 H HA 0.303 4.856 4.556 -0.004 0.000 0.300 228 H C 0.635 175.981 175.328 0.031 0.000 1.041 228 H CA 0.109 56.168 56.048 0.018 0.000 1.364 228 H CB 0.552 30.325 29.762 0.018 0.000 1.439 228 H HN 0.414 nan 8.280 nan 0.000 0.540 229 R N 1.016 121.597 120.500 0.135 0.000 2.575 229 R HA 0.421 4.758 4.340 -0.004 0.000 0.293 229 R C -1.893 174.410 176.300 0.006 0.000 0.983 229 R CA -0.892 55.284 56.100 0.128 0.000 0.887 229 R CB 2.772 33.113 30.300 0.069 0.000 1.184 229 R HN -0.034 nan 8.270 nan 0.000 0.445 230 L N 2.801 124.005 121.223 -0.032 0.000 2.385 230 L HA 0.629 4.967 4.340 -0.004 0.000 0.273 230 L C -1.398 175.508 176.870 0.061 0.000 0.990 230 L CA -0.806 53.966 54.840 -0.113 0.000 0.821 230 L CB 2.156 43.941 42.059 -0.456 0.000 1.279 230 L HN 0.443 nan 8.230 nan 0.000 0.412 231 V N 4.869 124.836 119.914 0.088 0.000 2.789 231 V HA 0.521 4.639 4.120 -0.004 0.000 0.311 231 V C -0.826 175.361 176.094 0.156 0.000 1.073 231 V CA -0.820 61.571 62.300 0.153 0.000 0.921 231 V CB 2.117 34.001 31.823 0.102 0.000 1.009 231 V HN 0.870 nan 8.190 nan 0.000 0.426 232 K N 4.511 125.016 120.400 0.176 0.000 2.276 232 K HA 0.571 4.888 4.320 -0.004 0.000 0.285 232 K C 0.304 177.003 176.600 0.164 0.000 1.062 232 K CA 0.033 56.429 56.287 0.180 0.000 0.918 232 K CB 0.844 33.442 32.500 0.162 0.000 1.055 232 K HN 0.974 nan 8.250 nan 0.000 0.477 233 G N 2.859 111.802 108.800 0.238 0.000 2.398 233 G HA2 -0.055 3.903 3.960 -0.004 0.000 0.246 233 G HA3 -0.055 3.903 3.960 -0.004 0.000 0.246 233 G C 0.408 175.282 174.900 -0.044 0.000 1.289 233 G CA -0.291 44.838 45.100 0.048 0.000 0.869 233 G HN 0.945 nan 8.290 nan 0.000 0.543 234 E N 1.404 121.528 120.200 -0.127 0.000 2.046 234 E HA -0.024 4.323 4.350 -0.004 0.000 0.190 234 E C 0.867 177.398 176.600 -0.115 0.000 0.982 234 E CA 0.737 57.095 56.400 -0.071 0.000 0.800 234 E CB 0.107 29.778 29.700 -0.049 0.000 0.756 234 E HN 0.443 nan 8.360 nan 0.000 0.449 235 K N -0.308 119.932 120.400 -0.267 0.000 2.397 235 K HA 0.230 4.547 4.320 -0.004 0.000 0.253 235 K C -1.999 174.354 176.600 -0.411 0.000 0.932 235 K CA -0.569 55.599 56.287 -0.199 0.000 0.795 235 K CB 1.112 33.559 32.500 -0.088 0.000 1.159 235 K HN -0.091 nan 8.250 nan 0.000 0.424 236 Y N 2.320 122.674 120.300 0.090 0.000 2.363 236 Y HA 0.198 4.746 4.550 -0.004 0.000 0.325 236 Y C 0.309 176.264 175.900 0.091 0.000 0.984 236 Y CA -0.660 57.503 58.100 0.104 0.000 1.248 236 Y CB 2.015 40.535 38.460 0.099 0.000 1.116 236 Y HN 0.695 nan 8.280 nan 0.000 0.470 237 E N 2.184 122.526 120.200 0.238 0.000 2.481 237 E HA -0.021 4.326 4.350 -0.004 0.000 0.195 237 E C 0.139 176.791 176.600 0.086 0.000 1.047 237 E CA 0.067 56.539 56.400 0.119 0.000 0.867 237 E CB 0.189 29.915 29.700 0.043 0.000 0.858 237 E HN 0.435 nan 8.360 nan 0.000 0.513 238 K N 1.429 121.916 120.400 0.146 0.000 3.071 238 K HA -0.210 4.108 4.320 -0.004 0.000 0.262 238 K C -0.494 176.132 176.600 0.043 0.000 0.977 238 K CA 0.618 56.959 56.287 0.090 0.000 0.721 238 K CB -1.481 31.055 32.500 0.059 0.000 1.293 238 K HN 0.278 nan 8.250 nan 0.000 0.475 239 R N 0.208 120.732 120.500 0.041 0.000 2.491 239 R HA 0.307 4.645 4.340 -0.004 0.000 0.283 239 R C 0.763 177.071 176.300 0.014 0.000 1.072 239 R CA -0.016 56.061 56.100 -0.039 0.000 1.048 239 R CB 0.481 30.672 30.300 -0.182 0.000 0.983 239 R HN 0.167 nan 8.270 nan 0.000 0.450 240 I N 1.918 122.482 120.570 -0.010 0.000 2.389 240 I HA 0.063 4.231 4.170 -0.004 0.000 0.288 240 I C 1.373 177.493 176.117 0.006 0.000 0.999 240 I CA -0.208 61.099 61.300 0.010 0.000 1.129 240 I CB 1.951 39.953 38.000 0.002 0.000 1.288 240 I HN 0.723 nan 8.210 nan 0.000 0.444 241 E N 6.041 126.259 120.200 0.029 0.000 2.028 241 E HA 0.038 4.386 4.350 -0.004 0.000 0.190 241 E C 0.393 177.003 176.600 0.016 0.000 0.984 241 E CA 0.963 57.379 56.400 0.027 0.000 0.800 241 E CB 0.487 30.214 29.700 0.046 0.000 0.758 241 E HN 0.467 nan 8.360 nan 0.000 0.448 242 R N 1.105 121.616 120.500 0.018 0.000 2.412 242 R HA 0.241 4.578 4.340 -0.004 0.000 0.304 242 R C -1.294 174.996 176.300 -0.017 0.000 1.066 242 R CA -0.684 55.417 56.100 0.002 0.000 0.923 242 R CB 1.380 31.687 30.300 0.012 0.000 1.156 242 R HN 0.101 nan 8.270 nan 0.000 0.513 243 L N 2.330 123.535 121.223 -0.031 0.000 2.418 243 L HA 0.222 4.559 4.340 -0.004 0.000 0.274 243 L C -0.710 176.105 176.870 -0.092 0.000 1.135 243 L CA 0.758 55.571 54.840 -0.045 0.000 0.870 243 L CB 1.078 43.115 42.059 -0.037 0.000 1.154 243 L HN 0.425 nan 8.230 nan 0.000 0.462 244 S N 4.175 119.796 115.700 -0.132 0.000 2.733 244 S HA 0.767 5.234 4.470 -0.004 0.000 0.294 244 S C -0.913 173.541 174.600 -0.244 0.000 1.149 244 S CA -0.604 57.421 58.200 -0.293 0.000 1.034 244 S CB 1.578 64.464 63.200 -0.524 0.000 1.015 244 S HN 0.415 nan 8.310 nan 0.000 0.486 245 V N 2.909 122.710 119.914 -0.188 0.000 3.007 245 V HA 0.583 4.700 4.120 -0.004 0.000 0.311 245 V C -0.107 175.981 176.094 -0.010 0.000 1.120 245 V CA -1.068 61.201 62.300 -0.052 0.000 0.980 245 V CB 2.276 34.081 31.823 -0.031 0.000 1.033 245 V HN 0.807 nan 8.190 nan 0.000 0.429 246 R N 2.149 122.684 120.500 0.058 0.000 2.486 246 R HA 0.611 4.948 4.340 -0.004 0.000 0.286 246 R C -0.457 175.863 176.300 0.032 0.000 0.999 246 R CA -0.562 55.580 56.100 0.071 0.000 0.993 246 R CB 1.372 31.732 30.300 0.101 0.000 1.084 246 R HN 0.740 nan 8.270 nan 0.000 0.487 260 D N -0.772 119.634 120.400 0.010 0.000 2.433 260 D HA 0.114 4.752 4.640 -0.004 0.000 0.255 260 D C 1.076 177.369 176.300 -0.012 0.000 1.226 260 D CA -0.902 53.099 54.000 0.001 0.000 1.015 260 D CB 0.936 41.733 40.800 -0.004 0.000 1.091 260 D HN 0.008 nan 8.370 nan 0.000 0.527 261 N N -0.647 118.043 118.700 -0.018 0.000 2.244 261 N HA -0.120 4.617 4.740 -0.004 0.000 0.183 261 N C 1.699 177.152 175.510 -0.094 0.000 1.016 261 N CA 0.537 53.564 53.050 -0.037 0.000 0.866 261 N CB 0.180 38.655 38.487 -0.019 0.000 0.980 261 N HN 0.241 nan 8.380 nan 0.000 0.430 262 V N 1.554 121.411 119.914 -0.096 0.000 2.358 262 V HA -0.125 3.992 4.120 -0.004 0.000 0.246 262 V C 2.559 178.572 176.094 -0.134 0.000 1.047 262 V CA 1.260 63.474 62.300 -0.144 0.000 1.035 262 V CB -0.408 31.353 31.823 -0.103 0.000 0.658 262 V HN 0.294 nan 8.190 nan 0.000 0.452 263 R N -0.226 120.226 120.500 -0.081 0.000 2.073 263 R HA -0.209 4.128 4.340 -0.004 0.000 0.234 263 R C 2.351 178.600 176.300 -0.085 0.000 1.134 263 R CA 1.776 57.838 56.100 -0.064 0.000 0.952 263 R CB -0.404 29.882 30.300 -0.024 0.000 0.850 263 R HN 0.607 nan 8.270 nan 0.000 0.433 264 E N 0.610 120.764 120.200 -0.077 0.000 2.160 264 E HA -0.241 4.106 4.350 -0.004 0.000 0.195 264 E C 2.065 178.559 176.600 -0.177 0.000 0.991 264 E CA 1.083 57.428 56.400 -0.092 0.000 0.810 264 E CB 0.065 29.744 29.700 -0.035 0.000 0.742 264 E HN 0.152 nan 8.360 nan 0.000 0.466 265 R N 0.241 120.616 120.500 -0.209 0.000 2.066 265 R HA -0.101 4.236 4.340 -0.004 0.000 0.232 265 R C 2.373 178.519 176.300 -0.255 0.000 1.131 265 R CA 1.518 57.438 56.100 -0.300 0.000 0.955 265 R CB -0.162 29.846 30.300 -0.487 0.000 0.851 265 R HN 0.204 nan 8.270 nan 0.000 0.432 266 I N 0.258 120.704 120.570 -0.206 0.000 2.226 266 I HA -0.289 3.879 4.170 -0.004 0.000 0.245 266 I C 2.155 178.182 176.117 -0.150 0.000 1.100 266 I CA 1.278 62.486 61.300 -0.152 0.000 1.374 266 I CB -0.269 37.669 38.000 -0.104 0.000 1.057 266 I HN 0.208 nan 8.210 nan 0.000 0.413 267 I N 0.837 121.307 120.570 -0.166 0.000 2.163 267 I HA -0.309 3.859 4.170 -0.004 0.000 0.243 267 I C 2.453 178.369 176.117 -0.334 0.000 1.085 267 I CA 1.652 62.834 61.300 -0.197 0.000 1.347 267 I CB -0.348 37.541 38.000 -0.186 0.000 1.044 267 I HN 0.140 nan 8.210 nan 0.000 0.408 268 K N -0.065 120.076 120.400 -0.432 0.000 2.211 268 K HA -0.185 4.133 4.320 -0.004 0.000 0.203 268 K C 2.203 178.674 176.600 -0.214 0.000 1.050 268 K CA 0.879 56.895 56.287 -0.451 0.000 0.945 268 K CB -0.059 32.224 32.500 -0.361 0.000 0.732 268 K HN 0.061 nan 8.250 nan 0.000 0.451 269 R N 1.140 121.543 120.500 -0.162 0.000 2.080 269 R HA 0.084 4.421 4.340 -0.004 0.000 0.222 269 R C 1.922 178.159 176.300 -0.106 0.000 1.107 269 R CA 1.399 57.439 56.100 -0.100 0.000 0.980 269 R CB -0.628 29.622 30.300 -0.084 0.000 0.879 269 R HN 0.108 nan 8.270 nan 0.000 0.439 270 A N 0.735 123.482 122.820 -0.123 0.000 1.917 270 A HA -0.120 4.198 4.320 -0.004 0.000 0.219 270 A C 2.334 179.817 177.584 -0.168 0.000 1.182 270 A CA 1.954 53.906 52.037 -0.141 0.000 0.633 270 A CB -1.148 17.789 19.000 -0.104 0.000 0.819 270 A HN 0.469 nan 8.150 nan 0.000 0.448 271 A N -0.672 122.123 122.820 -0.042 0.000 2.076 271 A HA 0.011 4.328 4.320 -0.004 0.000 0.220 271 A C 1.952 179.617 177.584 0.134 0.000 1.160 271 A CA 1.352 53.495 52.037 0.177 0.000 0.653 271 A CB -0.540 18.559 19.000 0.166 0.000 0.801 271 A HN 0.496 nan 8.150 nan 0.000 0.455 272 L N -0.502 120.718 121.223 -0.006 0.000 2.552 272 L HA -0.036 4.302 4.340 -0.004 0.000 0.227 272 L C 1.906 178.739 176.870 -0.061 0.000 1.146 272 L CA 0.287 55.126 54.840 -0.002 0.000 0.858 272 L CB -0.189 41.862 42.059 -0.014 0.000 0.969 272 L HN 0.282 nan 8.230 nan 0.000 0.451 273 E N 0.105 120.182 120.200 -0.205 0.000 2.274 273 E HA -0.027 4.320 4.350 -0.004 0.000 0.194 273 E C 0.213 176.660 176.600 -0.255 0.000 0.996 273 E CA 0.418 56.653 56.400 -0.274 0.000 0.840 273 E CB 0.001 29.460 29.700 -0.401 0.000 0.772 273 E HN 0.235 nan 8.360 nan 0.000 0.491 274 F N 1.887 121.832 119.950 -0.008 0.000 2.495 274 F HA 0.137 4.662 4.527 -0.004 0.000 0.365 274 F C 1.067 176.852 175.800 -0.025 0.000 1.090 274 F CA 0.098 58.087 58.000 -0.018 0.000 1.235 274 F CB 0.524 39.512 39.000 -0.021 0.000 1.119 274 F HN -0.253 nan 8.300 nan 0.000 0.562 275 E N 0.475 120.765 120.200 0.149 0.000 2.281 275 E HA 0.213 4.561 4.350 -0.004 0.000 0.262 275 E C -1.407 175.204 176.600 0.019 0.000 0.933 275 E CA -1.176 55.262 56.400 0.063 0.000 0.809 275 E CB 1.435 31.156 29.700 0.034 0.000 1.242 275 E HN 0.425 nan 8.360 nan 0.000 0.418 276 D N -0.370 120.023 120.400 -0.012 0.000 2.383 276 D HA 0.255 4.892 4.640 -0.004 0.000 0.252 276 D C 0.677 176.930 176.300 -0.077 0.000 1.166 276 D CA 1.430 55.396 54.000 -0.057 0.000 0.879 276 D CB 0.491 41.266 40.800 -0.041 0.000 1.164 276 D HN 0.602 nan 8.370 nan 0.000 0.462 277 G N 3.435 112.143 108.800 -0.152 0.000 2.143 277 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.249 277 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.249 277 G C 0.425 175.180 174.900 -0.242 0.000 0.981 277 G CA 0.352 45.349 45.100 -0.170 0.000 0.665 277 G HN 0.599 nan 8.290 nan 0.000 0.528 278 M N 0.358 119.835 119.600 -0.204 0.000 2.233 278 M HA 0.636 5.113 4.480 -0.004 0.000 0.350 278 M C -0.378 175.775 176.300 -0.245 0.000 1.176 278 M CA -0.545 54.681 55.300 -0.124 0.000 1.150 278 M CB 0.454 33.069 32.600 0.024 0.000 1.530 278 M HN 0.101 nan 8.290 nan 0.000 0.459 279 Y N 3.218 123.592 120.300 0.124 0.000 2.335 279 Y HA 0.640 5.187 4.550 -0.004 0.000 0.339 279 Y C 0.027 175.994 175.900 0.112 0.000 0.987 279 Y CA -0.576 57.600 58.100 0.126 0.000 1.140 279 Y CB 1.283 39.801 38.460 0.098 0.000 1.173 279 Y HN 0.729 nan 8.280 nan 0.000 0.486 280 A N 3.515 126.483 122.820 0.246 0.000 2.414 280 A HA 0.538 4.856 4.320 -0.004 0.000 0.306 280 A C -1.171 176.515 177.584 0.169 0.000 1.054 280 A CA -0.903 51.258 52.037 0.206 0.000 0.724 280 A CB 1.371 20.538 19.000 0.278 0.000 1.267 280 A HN 0.691 nan 8.150 nan 0.000 0.418 281 N N 2.534 121.315 118.700 0.135 0.000 2.443 281 N HA 0.488 5.226 4.740 -0.004 0.000 0.269 281 N C -1.548 174.025 175.510 0.105 0.000 0.985 281 N CA -0.181 52.931 53.050 0.103 0.000 0.921 281 N CB 0.807 39.342 38.487 0.079 0.000 1.195 281 N HN 0.618 nan 8.380 nan 0.000 0.492 282 L N 2.125 123.412 121.223 0.108 0.000 2.307 282 L HA 0.534 4.871 4.340 -0.004 0.000 0.284 282 L C 1.297 178.219 176.870 0.088 0.000 1.023 282 L CA -1.011 53.898 54.840 0.114 0.000 0.810 282 L CB 1.715 43.867 42.059 0.156 0.000 1.231 282 L HN 0.442 nan 8.230 nan 0.000 0.423 283 G N 2.207 111.056 108.800 0.081 0.000 2.537 283 G HA2 0.480 4.438 3.960 -0.004 0.000 0.273 283 G HA3 0.480 4.438 3.960 -0.004 0.000 0.273 283 G C 0.015 174.961 174.900 0.078 0.000 1.189 283 G CA -0.800 44.345 45.100 0.074 0.000 0.881 283 G HN 0.685 nan 8.290 nan 0.000 0.535 284 I N -0.443 120.172 120.570 0.074 0.000 2.815 284 I HA 0.442 4.610 4.170 -0.004 0.000 0.291 284 I C 1.099 177.265 176.117 0.080 0.000 1.209 284 I CA 0.525 61.875 61.300 0.082 0.000 1.431 284 I CB -0.043 38.003 38.000 0.076 0.000 1.351 284 I HN 1.223 nan 8.210 nan 0.000 0.585 285 G N 4.313 113.166 108.800 0.089 0.000 2.603 285 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.245 285 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.245 285 G C 0.419 175.367 174.900 0.081 0.000 1.195 285 G CA 0.063 45.211 45.100 0.080 0.000 0.953 285 G HN 0.720 nan 8.290 nan 0.000 0.566 286 I N 2.762 123.369 120.570 0.062 0.000 2.208 286 I HA -0.116 4.052 4.170 -0.004 0.000 0.245 286 I C 0.042 176.201 176.117 0.070 0.000 1.097 286 I CA 2.319 63.650 61.300 0.053 0.000 1.363 286 I CB -0.977 37.036 38.000 0.020 0.000 1.051 286 I HN 0.327 nan 8.210 nan 0.000 0.413 287 P HA -0.174 nan 4.420 nan 0.000 0.216 287 P C 1.817 179.213 177.300 0.160 0.000 1.153 287 P CA 1.141 64.299 63.100 0.097 0.000 0.848 287 P CB 0.020 31.767 31.700 0.078 0.000 0.787 288 L N -0.974 120.324 121.223 0.126 0.000 2.093 288 L HA -0.073 4.264 4.340 -0.004 0.000 0.208 288 L C 2.140 179.076 176.870 0.109 0.000 1.085 288 L CA 1.640 56.545 54.840 0.109 0.000 0.755 288 L CB -1.384 40.725 42.059 0.083 0.000 0.904 288 L HN -0.135 nan 8.230 nan 0.000 0.435 289 L N -0.654 120.648 121.223 0.132 0.000 2.131 289 L HA -0.152 4.186 4.340 -0.004 0.000 0.210 289 L C 2.581 179.606 176.870 0.259 0.000 1.092 289 L CA 0.996 55.937 54.840 0.168 0.000 0.759 289 L CB -0.857 41.300 42.059 0.164 0.000 0.903 289 L HN 0.354 nan 8.230 nan 0.000 0.435 290 A N 0.061 123.029 122.820 0.246 0.000 2.070 290 A HA -0.192 4.126 4.320 -0.004 0.000 0.220 290 A C 2.489 180.319 177.584 0.411 0.000 1.159 290 A CA 1.689 53.924 52.037 0.329 0.000 0.656 290 A CB -0.547 18.619 19.000 0.277 0.000 0.800 290 A HN 0.534 nan 8.150 nan 0.000 0.453 291 S N 0.516 116.336 115.700 0.200 0.000 2.447 291 S HA -0.149 4.319 4.470 -0.004 0.000 0.233 291 S C 1.512 176.042 174.600 -0.116 0.000 1.006 291 S CA 1.080 59.177 58.200 -0.172 0.000 0.957 291 S CB -0.585 62.487 63.200 -0.212 0.000 0.773 291 S HN 0.588 nan 8.310 nan 0.000 0.507 292 N N 1.360 120.069 118.700 0.016 0.000 2.289 292 N HA 0.028 4.765 4.740 -0.004 0.000 0.184 292 N C 0.820 176.224 175.510 -0.176 0.000 1.016 292 N CA 1.070 54.056 53.050 -0.106 0.000 0.872 292 N CB -0.555 37.841 38.487 -0.151 0.000 0.973 292 N HN 0.573 nan 8.380 nan 0.000 0.433 293 F N 0.875 120.805 119.950 -0.032 0.000 2.797 293 F HA 0.275 4.800 4.527 -0.004 0.000 0.302 293 F C 0.927 176.714 175.800 -0.022 0.000 1.130 293 F CA -0.350 57.647 58.000 -0.005 0.000 1.387 293 F CB -0.001 39.024 39.000 0.042 0.000 1.107 293 F HN -0.170 nan 8.300 nan 0.000 0.577 294 I N 0.238 120.830 120.570 0.036 0.000 2.710 294 I HA -0.090 4.077 4.170 -0.004 0.000 0.286 294 I C 1.065 177.150 176.117 -0.054 0.000 1.181 294 I CA 0.022 61.286 61.300 -0.060 0.000 1.430 294 I CB 0.517 38.344 38.000 -0.289 0.000 1.367 294 I HN -0.066 nan 8.210 nan 0.000 0.577 295 S N 7.112 122.797 115.700 -0.025 0.000 2.572 295 S HA 0.156 4.624 4.470 -0.004 0.000 0.279 295 S C -1.372 173.190 174.600 -0.062 0.000 1.341 295 S CA -1.114 57.069 58.200 -0.030 0.000 1.043 295 S CB 0.911 64.106 63.200 -0.009 0.000 0.887 295 S HN 0.378 nan 8.310 nan 0.000 0.516 296 P HA -0.036 nan 4.420 nan 0.000 0.218 296 P C 0.765 178.028 177.300 -0.061 0.000 1.149 296 P CA 0.901 63.961 63.100 -0.066 0.000 0.817 296 P CB 0.031 31.699 31.700 -0.053 0.000 0.785 297 N N -1.104 117.568 118.700 -0.047 0.000 2.459 297 N HA -0.033 4.705 4.740 -0.004 0.000 0.181 297 N C 0.823 176.302 175.510 -0.052 0.000 1.046 297 N CA 0.459 53.485 53.050 -0.041 0.000 0.904 297 N CB -0.211 38.260 38.487 -0.027 0.000 0.964 297 N HN 0.292 nan 8.380 nan 0.000 0.444 298 M N 1.065 120.626 119.600 -0.065 0.000 2.188 298 M HA 0.128 4.605 4.480 -0.004 0.000 0.357 298 M C -0.839 175.378 176.300 -0.137 0.000 1.204 298 M CA -0.072 55.178 55.300 -0.082 0.000 1.095 298 M CB 0.940 33.503 32.600 -0.062 0.000 1.604 298 M HN -0.204 nan 8.290 nan 0.000 0.464 299 T N 4.619 119.069 114.554 -0.173 0.000 2.753 299 T HA 0.505 4.853 4.350 -0.004 0.000 0.297 299 T C -0.753 173.695 174.700 -0.421 0.000 0.981 299 T CA -0.544 61.382 62.100 -0.290 0.000 0.956 299 T CB 0.595 69.300 68.868 -0.272 0.000 0.936 299 T HN 0.475 nan 8.240 nan 0.000 0.463 300 V N 5.111 124.752 119.914 -0.456 0.000 2.444 300 V HA 0.310 4.428 4.120 -0.004 0.000 0.294 300 V C -0.431 175.387 176.094 -0.461 0.000 1.022 300 V CA -1.018 61.023 62.300 -0.431 0.000 0.850 300 V CB 1.281 32.915 31.823 -0.316 0.000 0.992 300 V HN 0.833 nan 8.190 nan 0.000 0.426 301 H N 5.531 124.491 119.070 -0.184 0.000 2.652 301 H HA 0.462 5.016 4.556 -0.004 0.000 0.298 301 H C -0.453 174.885 175.328 0.018 0.000 1.076 301 H CA -0.295 55.701 56.048 -0.087 0.000 1.360 301 H CB 1.422 31.138 29.762 -0.075 0.000 1.421 301 H HN 0.430 nan 8.280 nan 0.000 0.464 302 L N 3.153 124.436 121.223 0.101 0.000 2.275 302 L HA 0.214 4.552 4.340 -0.004 0.000 0.288 302 L C 0.666 177.590 176.870 0.089 0.000 1.046 302 L CA -0.430 54.457 54.840 0.078 0.000 0.805 302 L CB 1.321 43.380 42.059 0.001 0.000 1.193 302 L HN 0.410 nan 8.230 nan 0.000 0.426 303 Q N 2.214 122.077 119.800 0.104 0.000 2.245 303 Q HA 0.378 4.716 4.340 -0.004 0.000 0.256 303 Q C -1.213 174.795 176.000 0.014 0.000 0.942 303 Q CA -0.118 55.734 55.803 0.081 0.000 0.896 303 Q CB 2.203 31.002 28.738 0.103 0.000 1.272 303 Q HN 0.596 nan 8.270 nan 0.000 0.442 304 S N 1.572 117.243 115.700 -0.048 0.000 2.502 304 S HA 0.154 4.622 4.470 -0.004 0.000 0.304 304 S C 0.769 175.243 174.600 -0.210 0.000 1.097 304 S CA -0.524 57.608 58.200 -0.114 0.000 1.045 304 S CB 0.958 64.075 63.200 -0.139 0.000 1.019 304 S HN 0.696 nan 8.310 nan 0.000 0.481 305 E N 3.554 123.612 120.200 -0.236 0.000 2.204 305 E HA -0.178 4.169 4.350 -0.004 0.000 0.194 305 E C 0.983 177.273 176.600 -0.516 0.000 0.989 305 E CA 1.106 57.254 56.400 -0.420 0.000 0.824 305 E CB -0.447 29.096 29.700 -0.261 0.000 0.756 305 E HN 0.721 nan 8.360 nan 0.000 0.477 306 N N 1.432 119.770 118.700 -0.603 0.000 2.609 306 N HA -0.055 4.683 4.740 -0.004 0.000 0.190 306 N C 0.871 176.040 175.510 -0.568 0.000 1.157 306 N CA 1.164 53.709 53.050 -0.841 0.000 0.918 306 N CB 0.313 37.921 38.487 -1.464 0.000 0.978 306 N HN 0.354 nan 8.380 nan 0.000 0.448 307 G N 0.135 108.606 108.800 -0.547 0.000 2.468 307 G HA2 -0.048 3.910 3.960 -0.004 0.000 0.143 307 G HA3 -0.048 3.910 3.960 -0.004 0.000 0.143 307 G C -0.718 173.454 174.900 -1.214 0.000 1.065 307 G CA -0.372 44.238 45.100 -0.817 0.000 0.776 307 G HN 0.301 nan 8.290 nan 0.000 0.486 308 I N -0.191 119.849 120.570 -0.884 0.000 2.582 308 I HA 0.659 4.827 4.170 -0.004 0.000 0.292 308 I C -0.642 175.293 176.117 -0.303 0.000 1.066 308 I CA -1.325 59.594 61.300 -0.636 0.000 1.053 308 I CB 2.174 39.998 38.000 -0.293 0.000 1.241 308 I HN 0.096 nan 8.210 nan 0.000 0.421 309 L N 4.977 126.116 121.223 -0.141 0.000 2.356 309 L HA 0.836 5.173 4.340 -0.004 0.000 0.277 309 L C 0.312 177.152 176.870 -0.050 0.000 0.996 309 L CA 0.276 55.152 54.840 0.059 0.000 0.822 309 L CB 1.579 43.760 42.059 0.204 0.000 1.256 309 L HN 0.832 nan 8.230 nan 0.000 0.413 310 G N 4.470 113.272 108.800 0.003 0.000 2.237 310 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.153 310 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.153 310 G C -0.166 174.705 174.900 -0.049 0.000 1.039 310 G CA -0.236 44.865 45.100 0.001 0.000 0.719 310 G HN 0.612 nan 8.290 nan 0.000 0.491 311 L N 0.543 121.736 121.223 -0.050 0.000 2.525 311 L HA 0.422 4.760 4.340 -0.004 0.000 0.278 311 L C 1.504 178.327 176.870 -0.078 0.000 1.218 311 L CA 0.955 55.755 54.840 -0.067 0.000 0.878 311 L CB 0.533 42.555 42.059 -0.062 0.000 1.127 311 L HN 0.369 nan 8.230 nan 0.000 0.492 312 G N 3.702 112.453 108.800 -0.082 0.000 2.971 312 G HA2 0.630 4.588 3.960 -0.004 0.000 0.235 312 G HA3 0.630 4.588 3.960 -0.004 0.000 0.235 312 G C -2.617 172.198 174.900 -0.141 0.000 1.351 312 G CA -0.738 44.303 45.100 -0.097 0.000 1.039 312 G HN 0.431 nan 8.290 nan 0.000 0.563 313 P HA 0.224 nan 4.420 nan 0.000 0.277 313 P C -0.994 176.219 177.300 -0.146 0.000 1.276 313 P CA -0.479 62.499 63.100 -0.203 0.000 0.788 313 P CB 0.439 32.066 31.700 -0.121 0.000 1.114 314 Y N -0.132 120.160 120.300 -0.012 0.000 2.480 314 Y HA 0.149 4.697 4.550 -0.004 0.000 0.338 314 Y C -1.353 174.543 175.900 -0.007 0.000 1.220 314 Y CA -1.884 56.213 58.100 -0.005 0.000 1.430 314 Y CB -1.151 37.308 38.460 -0.001 0.000 1.311 314 Y HN 0.279 nan 8.280 nan 0.000 0.575 315 P HA 0.149 nan 4.420 nan 0.000 0.277 315 P C -0.512 176.828 177.300 0.066 0.000 1.240 315 P CA -0.269 62.882 63.100 0.086 0.000 0.798 315 P CB 1.052 32.792 31.700 0.066 0.000 0.979 316 L N 1.550 122.797 121.223 0.041 0.000 2.476 316 L HA 0.011 4.348 4.340 -0.004 0.000 0.264 316 L C 2.415 179.297 176.870 0.020 0.000 1.224 316 L CA -0.071 54.785 54.840 0.027 0.000 0.821 316 L CB -0.169 41.901 42.059 0.018 0.000 1.101 316 L HN 0.387 nan 8.230 nan 0.000 0.488 317 Q N 1.662 121.469 119.800 0.012 0.000 2.133 317 Q HA -0.251 4.087 4.340 -0.004 0.000 0.208 317 Q C 1.588 177.592 176.000 0.007 0.000 0.991 317 Q CA 2.556 58.363 55.803 0.007 0.000 0.867 317 Q CB -0.139 28.601 28.738 0.003 0.000 0.911 317 Q HN 0.774 nan 8.270 nan 0.000 0.417 318 N N -0.655 118.050 118.700 0.008 0.000 2.494 318 N HA -0.084 4.653 4.740 -0.004 0.000 0.182 318 N C 0.654 176.170 175.510 0.009 0.000 1.076 318 N CA 0.958 54.013 53.050 0.008 0.000 0.908 318 N CB -0.136 38.356 38.487 0.008 0.000 0.967 318 N HN 0.394 nan 8.380 nan 0.000 0.449 319 E N 0.018 120.226 120.200 0.012 0.000 2.478 319 E HA 0.110 4.458 4.350 -0.004 0.000 0.194 319 E C -0.295 176.313 176.600 0.014 0.000 1.045 319 E CA -0.164 56.245 56.400 0.014 0.000 0.868 319 E CB 0.522 30.234 29.700 0.020 0.000 0.885 319 E HN 0.075 nan 8.360 nan 0.000 0.505 320 V N 2.219 122.140 119.914 0.013 0.000 2.763 320 V HA -0.004 4.114 4.120 -0.004 0.000 0.306 320 V C 0.112 176.206 176.094 0.001 0.000 1.059 320 V CA 0.503 62.810 62.300 0.011 0.000 1.138 320 V CB 0.829 32.657 31.823 0.007 0.000 0.940 320 V HN 0.121 nan 8.190 nan 0.000 0.489 321 D N 2.446 122.845 120.400 -0.002 0.000 2.970 321 D HA 0.477 5.114 4.640 -0.004 0.000 0.230 321 D C 0.410 176.699 176.300 -0.019 0.000 1.276 321 D CA -0.045 53.942 54.000 -0.022 0.000 0.910 321 D CB 2.275 43.050 40.800 -0.042 0.000 1.590 321 D HN 0.475 nan 8.370 nan 0.000 0.551 322 A N 2.943 125.749 122.820 -0.023 0.000 2.067 322 A HA -0.096 4.222 4.320 -0.004 0.000 0.219 322 A C 1.217 178.789 177.584 -0.019 0.000 1.158 322 A CA 1.132 53.165 52.037 -0.006 0.000 0.661 322 A CB 0.049 19.054 19.000 0.007 0.000 0.801 322 A HN 0.479 nan 8.150 nan 0.000 0.452 323 D N -1.445 118.911 120.400 -0.074 0.000 2.340 323 D HA 0.156 4.793 4.640 -0.004 0.000 0.220 323 D C -0.256 175.969 176.300 -0.126 0.000 1.039 323 D CA 0.370 54.297 54.000 -0.122 0.000 0.866 323 D CB 0.413 41.073 40.800 -0.233 0.000 0.913 323 D HN 0.287 nan 8.370 nan 0.000 0.523 324 L N 1.768 122.952 121.223 -0.065 0.000 2.417 324 L HA 0.394 4.731 4.340 -0.004 0.000 0.259 324 L C -0.813 176.073 176.870 0.026 0.000 1.023 324 L CA -0.777 54.047 54.840 -0.027 0.000 0.901 324 L CB 0.356 42.413 42.059 -0.005 0.000 1.227 324 L HN -0.075 nan 8.230 nan 0.000 0.454 325 I N 1.131 121.724 120.570 0.038 0.000 2.892 325 I HA 0.723 4.890 4.170 -0.004 0.000 0.306 325 I C -0.528 175.631 176.117 0.069 0.000 1.078 325 I CA -0.867 60.481 61.300 0.081 0.000 1.032 325 I CB 2.111 40.185 38.000 0.123 0.000 1.229 325 I HN 0.547 nan 8.210 nan 0.000 0.435 326 N N 3.184 121.945 118.700 0.102 0.000 2.448 326 N HA 0.374 5.111 4.740 -0.004 0.000 0.274 326 N C 0.776 176.367 175.510 0.135 0.000 1.239 326 N CA -0.113 52.981 53.050 0.074 0.000 0.982 326 N CB 0.764 39.303 38.487 0.086 0.000 1.199 326 N HN 0.834 nan 8.380 nan 0.000 0.576 327 A N -0.889 121.991 122.820 0.099 0.000 2.070 327 A HA 0.044 4.362 4.320 -0.004 0.000 0.220 327 A C 1.762 179.501 177.584 0.259 0.000 1.159 327 A CA 1.571 53.730 52.037 0.204 0.000 0.656 327 A CB -1.463 17.603 19.000 0.109 0.000 0.800 327 A HN 0.820 nan 8.150 nan 0.000 0.453 328 G N -1.598 107.303 108.800 0.169 0.000 3.026 328 G HA2 0.236 4.194 3.960 -0.004 0.000 0.208 328 G HA3 0.236 4.194 3.960 -0.004 0.000 0.208 328 G C 0.650 175.632 174.900 0.137 0.000 1.169 328 G CA 0.509 45.686 45.100 0.127 0.000 0.788 328 G HN 0.348 nan 8.290 nan 0.000 0.533 329 K N -0.500 120.016 120.400 0.194 0.000 3.446 329 K HA -0.167 4.151 4.320 -0.004 0.000 0.312 329 K C -0.034 176.639 176.600 0.122 0.000 1.329 329 K CA 0.973 57.358 56.287 0.164 0.000 0.935 329 K CB -1.795 30.764 32.500 0.097 0.000 1.281 329 K HN 0.644 nan 8.250 nan 0.000 0.457 330 E N 1.544 121.821 120.200 0.129 0.000 2.301 330 E HA 0.196 4.543 4.350 -0.004 0.000 0.275 330 E C 0.382 177.056 176.600 0.122 0.000 1.030 330 E CA -0.195 56.266 56.400 0.101 0.000 0.852 330 E CB 0.687 30.467 29.700 0.133 0.000 1.060 330 E HN 0.227 nan 8.360 nan 0.000 0.401 331 T N -0.671 113.931 114.554 0.079 0.000 2.928 331 T HA 0.302 4.650 4.350 -0.004 0.000 0.305 331 T C 0.367 175.177 174.700 0.182 0.000 1.035 331 T CA -0.790 61.365 62.100 0.092 0.000 1.145 331 T CB 0.280 69.176 68.868 0.047 0.000 0.963 331 T HN 0.317 nan 8.240 nan 0.000 0.545 332 V N -0.248 119.755 119.914 0.149 0.000 3.105 332 V HA 0.972 5.089 4.120 -0.004 0.000 0.311 332 V C 0.073 176.215 176.094 0.080 0.000 1.287 332 V CA -0.642 61.747 62.300 0.148 0.000 1.066 332 V CB 1.471 33.348 31.823 0.090 0.000 1.105 332 V HN 1.265 nan 8.190 nan 0.000 0.462 333 T N -1.061 113.517 114.554 0.040 0.000 2.883 333 T HA 0.881 5.229 4.350 -0.004 0.000 0.284 333 T C -0.361 174.337 174.700 -0.003 0.000 1.041 333 T CA -0.149 61.965 62.100 0.023 0.000 1.007 333 T CB 1.543 70.418 68.868 0.012 0.000 1.220 333 T HN 2.120 nan 8.240 nan 0.000 0.552 334 V N -0.757 119.153 119.914 -0.007 0.000 2.914 334 V HA 0.735 4.852 4.120 -0.004 0.000 0.314 334 V C -0.312 175.757 176.094 -0.042 0.000 1.084 334 V CA -1.301 60.972 62.300 -0.045 0.000 0.963 334 V CB 1.100 32.870 31.823 -0.088 0.000 1.025 334 V HN 1.001 nan 8.190 nan 0.000 0.432 335 L N 1.941 123.134 121.223 -0.049 0.000 2.479 335 L HA 0.528 4.866 4.340 -0.004 0.000 0.249 335 L C -2.058 174.794 176.870 -0.029 0.000 1.178 335 L CA -1.734 53.086 54.840 -0.033 0.000 0.811 335 L CB 0.759 42.802 42.059 -0.026 0.000 1.187 335 L HN 0.466 nan 8.230 nan 0.000 0.480 336 P HA 0.124 nan 4.420 nan 0.000 0.268 336 P C 0.435 177.729 177.300 -0.010 0.000 1.205 336 P CA 0.383 63.477 63.100 -0.011 0.000 0.771 336 P CB 0.677 32.376 31.700 -0.002 0.000 0.858 337 G N 0.924 109.710 108.800 -0.022 0.000 2.143 337 G HA2 -0.111 3.847 3.960 -0.004 0.000 0.249 337 G HA3 -0.111 3.847 3.960 -0.004 0.000 0.249 337 G C 0.441 175.301 174.900 -0.067 0.000 0.981 337 G CA -0.030 45.050 45.100 -0.033 0.000 0.665 337 G HN 0.848 nan 8.290 nan 0.000 0.528 338 A N -0.252 122.510 122.820 -0.097 0.000 2.346 338 A HA 0.838 5.156 4.320 -0.004 0.000 0.252 338 A C 0.817 178.258 177.584 -0.238 0.000 1.089 338 A CA 0.986 52.916 52.037 -0.178 0.000 0.797 338 A CB 0.617 19.465 19.000 -0.254 0.000 1.047 338 A HN 1.988 nan 8.150 nan 0.000 0.494 339 S N -0.913 114.610 115.700 -0.296 0.000 2.627 339 S HA 0.772 5.240 4.470 -0.004 0.000 0.283 339 S C -1.339 172.980 174.600 -0.467 0.000 1.127 339 S CA -0.640 57.414 58.200 -0.243 0.000 0.863 339 S CB 0.931 64.133 63.200 0.004 0.000 1.121 339 S HN 0.532 nan 8.310 nan 0.000 0.479 340 Y N 0.621 120.856 120.300 -0.107 0.000 2.485 340 Y HA 0.808 5.356 4.550 -0.004 0.000 0.345 340 Y C -0.340 175.410 175.900 -0.249 0.000 0.998 340 Y CA -1.099 56.781 58.100 -0.366 0.000 1.059 340 Y CB 1.629 39.931 38.460 -0.265 0.000 1.234 340 Y HN 0.875 nan 8.280 nan 0.000 0.461 341 F N -1.945 117.967 119.950 -0.063 0.000 2.741 341 F HA 0.712 5.237 4.527 -0.004 0.000 0.313 341 F C -0.320 175.336 175.800 -0.240 0.000 1.153 341 F CA -1.661 56.233 58.000 -0.176 0.000 0.931 341 F CB 0.478 39.367 39.000 -0.185 0.000 1.335 341 F HN 0.360 nan 8.300 nan 0.000 0.460 342 S N -0.043 115.624 115.700 -0.055 0.000 2.617 342 S HA 0.297 4.765 4.470 -0.004 0.000 0.259 342 S C 0.651 175.139 174.600 -0.186 0.000 1.301 342 S CA 0.096 58.167 58.200 -0.215 0.000 0.984 342 S CB 1.124 64.175 63.200 -0.248 0.000 0.954 342 S HN 0.687 nan 8.310 nan 0.000 0.572 343 S N 1.470 116.964 115.700 -0.344 0.000 2.345 343 S HA -0.116 4.352 4.470 -0.004 0.000 0.219 343 S C 1.807 176.268 174.600 -0.232 0.000 1.031 343 S CA 1.162 59.115 58.200 -0.412 0.000 0.984 343 S CB -0.780 61.842 63.200 -0.962 0.000 0.874 343 S HN 0.934 nan 8.310 nan 0.000 0.451 344 D N 1.616 121.866 120.400 -0.251 0.000 2.149 344 D HA -0.225 4.413 4.640 -0.004 0.000 0.194 344 D C 1.732 177.980 176.300 -0.087 0.000 1.001 344 D CA 1.519 55.442 54.000 -0.127 0.000 0.849 344 D CB -0.471 40.237 40.800 -0.154 0.000 0.939 344 D HN 0.402 nan 8.370 nan 0.000 0.449 345 E N 0.853 120.984 120.200 -0.116 0.000 2.107 345 E HA -0.115 4.233 4.350 -0.004 0.000 0.191 345 E C 2.074 178.565 176.600 -0.182 0.000 0.982 345 E CA 1.337 57.651 56.400 -0.145 0.000 0.809 345 E CB -0.431 29.185 29.700 -0.141 0.000 0.756 345 E HN 0.163 nan 8.360 nan 0.000 0.459 346 S N -1.217 114.431 115.700 -0.087 0.000 2.368 346 S HA -0.109 4.358 4.470 -0.004 0.000 0.225 346 S C 1.495 175.907 174.600 -0.313 0.000 1.030 346 S CA 1.209 59.321 58.200 -0.148 0.000 0.999 346 S CB -0.401 62.657 63.200 -0.237 0.000 0.844 346 S HN 0.359 nan 8.310 nan 0.000 0.459 347 F N 1.399 121.318 119.950 -0.051 0.000 2.664 347 F HA 0.400 4.925 4.527 -0.004 0.000 0.296 347 F C 2.328 178.104 175.800 -0.040 0.000 1.125 347 F CA 0.205 58.185 58.000 -0.033 0.000 1.444 347 F CB -0.734 38.250 39.000 -0.026 0.000 1.114 347 F HN 0.245 nan 8.300 nan 0.000 0.576 348 A N 0.032 122.885 122.820 0.055 0.000 1.877 348 A HA -0.228 4.090 4.320 -0.004 0.000 0.216 348 A C 2.299 179.909 177.584 0.043 0.000 1.186 348 A CA 1.680 53.722 52.037 0.010 0.000 0.620 348 A CB -0.759 18.201 19.000 -0.066 0.000 0.822 348 A HN 0.354 nan 8.150 nan 0.000 0.443 349 M N -0.589 118.984 119.600 -0.046 0.000 2.082 349 M HA -0.186 4.292 4.480 -0.004 0.000 0.258 349 M C 2.062 178.413 176.300 0.086 0.000 1.071 349 M CA 2.091 57.376 55.300 -0.024 0.000 1.103 349 M CB -0.334 32.111 32.600 -0.258 0.000 1.307 349 M HN 0.469 nan 8.290 nan 0.000 0.409 350 I N -0.952 119.643 120.570 0.042 0.000 2.163 350 I HA -0.308 3.860 4.170 -0.004 0.000 0.240 350 I C 2.617 178.796 176.117 0.104 0.000 1.081 350 I CA 1.307 62.659 61.300 0.087 0.000 1.353 350 I CB -0.517 37.573 38.000 0.150 0.000 1.054 350 I HN 0.329 nan 8.210 nan 0.000 0.407 351 R N 0.988 121.572 120.500 0.139 0.000 2.152 351 R HA -0.129 4.209 4.340 -0.004 0.000 0.232 351 R C 2.021 178.348 176.300 0.045 0.000 1.117 351 R CA 1.409 57.575 56.100 0.111 0.000 0.981 351 R CB -0.332 30.046 30.300 0.131 0.000 0.870 351 R HN 0.439 nan 8.270 nan 0.000 0.451 352 G N -1.125 107.677 108.800 0.004 0.000 2.920 352 G HA2 0.079 4.037 3.960 -0.004 0.000 0.208 352 G HA3 0.079 4.037 3.960 -0.004 0.000 0.208 352 G C 0.763 175.453 174.900 -0.349 0.000 1.159 352 G CA 0.388 45.399 45.100 -0.148 0.000 0.784 352 G HN 0.512 nan 8.290 nan 0.000 0.535 353 G N -0.188 108.494 108.800 -0.197 0.000 2.160 353 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.244 353 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.244 353 G C 0.817 175.593 174.900 -0.208 0.000 1.022 353 G CA 0.486 45.487 45.100 -0.165 0.000 0.741 353 G HN 0.550 nan 8.290 nan 0.000 0.508 354 H N -1.006 118.037 119.070 -0.045 0.000 2.482 354 H HA 0.138 4.691 4.556 -0.004 0.000 0.286 354 H C 1.588 176.875 175.328 -0.069 0.000 1.017 354 H CA 1.081 57.075 56.048 -0.090 0.000 1.322 354 H CB 0.303 29.964 29.762 -0.168 0.000 1.426 354 H HN 0.337 nan 8.280 nan 0.000 0.546 355 V N 2.631 122.594 119.914 0.081 0.000 2.488 355 V HA -0.022 4.096 4.120 -0.004 0.000 0.277 355 V C 0.853 177.018 176.094 0.117 0.000 1.046 355 V CA 0.052 62.418 62.300 0.110 0.000 0.986 355 V CB 1.116 32.995 31.823 0.094 0.000 0.989 355 V HN 0.375 nan 8.190 nan 0.000 0.475 356 N N 3.091 121.894 118.700 0.172 0.000 2.216 356 N HA 0.034 4.772 4.740 -0.004 0.000 0.183 356 N C 0.088 175.650 175.510 0.086 0.000 1.017 356 N CA 0.556 53.684 53.050 0.130 0.000 0.861 356 N CB 0.169 38.749 38.487 0.155 0.000 0.986 356 N HN 0.515 nan 8.380 nan 0.000 0.428 357 L N 0.473 121.752 121.223 0.093 0.000 2.439 357 L HA 0.392 4.729 4.340 -0.004 0.000 0.270 357 L C -1.325 175.583 176.870 0.064 0.000 0.972 357 L CA -0.326 54.546 54.840 0.053 0.000 0.836 357 L CB 2.100 44.172 42.059 0.021 0.000 1.255 357 L HN -0.211 nan 8.230 nan 0.000 0.404 358 T N 5.988 120.570 114.554 0.047 0.000 2.794 358 T HA 0.586 4.934 4.350 -0.004 0.000 0.280 358 T C -0.528 174.189 174.700 0.029 0.000 0.987 358 T CA -0.124 62.008 62.100 0.053 0.000 0.993 358 T CB 1.013 69.917 68.868 0.061 0.000 0.939 358 T HN 0.652 nan 8.240 nan 0.000 0.449 359 M N 5.352 124.971 119.600 0.032 0.000 2.151 359 M HA 0.557 5.035 4.480 -0.004 0.000 0.290 359 M C -1.960 174.360 176.300 0.034 0.000 0.965 359 M CA -0.862 54.443 55.300 0.008 0.000 0.930 359 M CB 0.511 33.089 32.600 -0.037 0.000 1.560 359 M HN 0.518 nan 8.290 nan 0.000 0.438 360 L N 2.904 124.146 121.223 0.032 0.000 2.341 360 L HA 1.051 5.389 4.340 -0.004 0.000 0.254 360 L C 0.059 176.952 176.870 0.038 0.000 1.040 360 L CA -0.754 54.114 54.840 0.046 0.000 0.837 360 L CB 0.476 42.571 42.059 0.059 0.000 1.425 360 L HN 0.551 nan 8.230 nan 0.000 0.414 361 G N -0.864 107.963 108.800 0.046 0.000 2.599 361 G HA2 0.714 4.671 3.960 -0.004 0.000 0.264 361 G HA3 0.714 4.671 3.960 -0.004 0.000 0.264 361 G C -0.926 174.000 174.900 0.044 0.000 1.200 361 G CA 0.012 45.135 45.100 0.040 0.000 0.896 361 G HN 1.133 nan 8.290 nan 0.000 0.536 362 A N -0.075 122.766 122.820 0.034 0.000 2.587 362 A HA 0.624 4.942 4.320 -0.004 0.000 0.293 362 A C 0.499 178.098 177.584 0.024 0.000 1.087 362 A CA -0.617 51.441 52.037 0.035 0.000 0.692 362 A CB 1.356 20.369 19.000 0.022 0.000 1.291 362 A HN 0.567 nan 8.150 nan 0.000 0.407 363 M N -0.283 119.332 119.600 0.025 0.000 2.429 363 M HA 0.152 4.630 4.480 -0.004 0.000 0.265 363 M C 0.279 176.578 176.300 -0.001 0.000 1.120 363 M CA 1.235 56.542 55.300 0.011 0.000 1.173 363 M CB 0.226 32.830 32.600 0.007 0.000 1.343 363 M HN 0.710 nan 8.290 nan 0.000 0.464 364 Q N 0.296 120.095 119.800 -0.001 0.000 2.315 364 Q HA 0.568 4.905 4.340 -0.004 0.000 0.273 364 Q C -1.573 174.415 176.000 -0.020 0.000 1.053 364 Q CA -0.564 55.230 55.803 -0.015 0.000 0.817 364 Q CB 3.670 32.401 28.738 -0.010 0.000 1.326 364 Q HN -0.017 nan 8.270 nan 0.000 0.423 365 V N 1.267 121.150 119.914 -0.052 0.000 2.680 365 V HA 0.559 4.677 4.120 -0.004 0.000 0.309 365 V C -0.061 175.978 176.094 -0.091 0.000 1.052 365 V CA -0.641 61.622 62.300 -0.061 0.000 0.908 365 V CB 1.842 33.616 31.823 -0.082 0.000 1.001 365 V HN 0.910 nan 8.190 nan 0.000 0.431 366 S N 3.111 118.769 115.700 -0.070 0.000 2.730 366 S HA 0.394 4.861 4.470 -0.004 0.000 0.284 366 S C 1.065 175.570 174.600 -0.158 0.000 1.153 366 S CA -0.263 57.880 58.200 -0.095 0.000 0.995 366 S CB 1.356 64.534 63.200 -0.037 0.000 1.058 366 S HN 0.737 nan 8.310 nan 0.000 0.552 367 K N -0.400 119.850 120.400 -0.249 0.000 2.113 367 K HA -0.149 4.168 4.320 -0.004 0.000 0.208 367 K C 0.546 176.895 176.600 -0.420 0.000 1.047 367 K CA 1.747 57.777 56.287 -0.427 0.000 0.928 367 K CB -0.329 31.777 32.500 -0.658 0.000 0.716 367 K HN 0.776 nan 8.250 nan 0.000 0.446 368 Y N -1.060 119.221 120.300 -0.032 0.000 2.507 368 Y HA 0.275 4.823 4.550 -0.004 0.000 0.254 368 Y C 1.072 176.967 175.900 -0.009 0.000 1.171 368 Y CA 0.078 58.170 58.100 -0.013 0.000 1.238 368 Y CB 1.220 39.679 38.460 -0.002 0.000 1.148 368 Y HN 0.290 nan 8.280 nan 0.000 0.525 369 G N -0.260 108.585 108.800 0.076 0.000 2.148 369 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.203 369 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.203 369 G C -0.456 174.475 174.900 0.052 0.000 0.993 369 G CA -0.330 44.800 45.100 0.050 0.000 0.661 369 G HN 0.209 nan 8.290 nan 0.000 0.518 370 D N -0.142 120.292 120.400 0.057 0.000 2.423 370 D HA 0.464 5.102 4.640 -0.004 0.000 0.238 370 D C 0.351 176.674 176.300 0.038 0.000 1.142 370 D CA 0.304 54.334 54.000 0.051 0.000 0.884 370 D CB 1.654 42.483 40.800 0.047 0.000 1.199 370 D HN 0.383 nan 8.370 nan 0.000 0.438 371 L N 0.855 122.111 121.223 0.054 0.000 2.385 371 L HA 0.649 4.987 4.340 -0.004 0.000 0.273 371 L C -1.409 175.518 176.870 0.095 0.000 0.990 371 L CA -0.705 54.172 54.840 0.061 0.000 0.821 371 L CB 1.871 43.971 42.059 0.068 0.000 1.279 371 L HN 0.391 nan 8.230 nan 0.000 0.412 372 A N 3.666 126.536 122.820 0.083 0.000 2.332 372 A HA 0.706 5.024 4.320 -0.004 0.000 0.300 372 A C -0.513 177.133 177.584 0.102 0.000 1.153 372 A CA -0.243 51.856 52.037 0.104 0.000 0.764 372 A CB 0.368 19.391 19.000 0.037 0.000 1.174 372 A HN 0.834 nan 8.150 nan 0.000 0.467 373 N N 1.150 119.962 118.700 0.186 0.000 2.361 373 N HA -0.009 4.728 4.740 -0.004 0.000 0.253 373 N C 0.063 175.727 175.510 0.258 0.000 1.413 373 N CA 0.076 53.225 53.050 0.166 0.000 0.821 373 N CB -0.212 38.360 38.487 0.141 0.000 1.380 373 N HN 0.825 nan 8.380 nan 0.000 0.493 374 W N -0.357 120.979 121.300 0.060 0.000 2.520 374 W HA 0.552 5.210 4.660 -0.004 0.000 0.272 374 W C -0.938 175.633 176.519 0.087 0.000 0.984 374 W CA -0.288 57.105 57.345 0.082 0.000 1.314 374 W CB 0.419 29.928 29.460 0.082 0.000 0.945 374 W HN -0.042 nan 8.180 nan 0.000 0.596 375 M N 1.922 121.139 119.600 -0.638 0.000 2.322 375 M HA 0.468 4.945 4.480 -0.004 0.000 0.286 375 M C -2.207 173.863 176.300 -0.384 0.000 1.111 375 M CA -0.495 54.389 55.300 -0.693 0.000 0.941 375 M CB 2.528 34.253 32.600 -1.457 0.000 1.671 375 M HN -0.086 nan 8.290 nan 0.000 0.470 376 I N 6.335 126.774 120.570 -0.219 0.000 2.464 376 I HA 0.369 4.537 4.170 -0.004 0.000 0.277 376 I C -2.260 173.789 176.117 -0.113 0.000 1.040 376 I CA -1.866 59.351 61.300 -0.139 0.000 1.153 376 I CB 1.560 39.513 38.000 -0.079 0.000 1.274 376 I HN 0.392 nan 8.210 nan 0.000 0.469 377 P HA 0.018 nan 4.420 nan 0.000 0.262 377 P C 0.899 178.165 177.300 -0.057 0.000 1.182 377 P CA 0.676 63.732 63.100 -0.074 0.000 0.761 377 P CB 0.510 32.174 31.700 -0.060 0.000 0.795 378 G N 2.071 110.838 108.800 -0.055 0.000 2.198 378 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.260 378 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.260 378 G C 0.554 175.414 174.900 -0.066 0.000 1.025 378 G CA 0.866 45.916 45.100 -0.082 0.000 0.769 378 G HN 0.673 nan 8.290 nan 0.000 0.507 379 K N -2.231 118.141 120.400 -0.048 0.000 3.164 379 K HA 0.282 4.599 4.320 -0.004 0.000 0.214 379 K C -0.260 176.332 176.600 -0.013 0.000 1.957 379 K CA -0.146 56.121 56.287 -0.033 0.000 1.446 379 K CB 0.095 32.574 32.500 -0.035 0.000 2.272 379 K HN 0.432 nan 8.250 nan 0.000 0.592 380 L N 2.744 123.956 121.223 -0.018 0.000 2.324 380 L HA 0.442 4.780 4.340 -0.004 0.000 0.274 380 L C -1.438 175.436 176.870 0.007 0.000 1.012 380 L CA -0.301 54.541 54.840 0.005 0.000 0.859 380 L CB 1.667 43.724 42.059 -0.003 0.000 1.224 380 L HN 0.000 nan 8.230 nan 0.000 0.429 381 V N 5.379 125.342 119.914 0.081 0.000 2.575 381 V HA 0.298 4.415 4.120 -0.004 0.000 0.281 381 V C 0.822 177.046 176.094 0.218 0.000 1.087 381 V CA -0.479 61.921 62.300 0.167 0.000 1.193 381 V CB 0.269 32.247 31.823 0.258 0.000 1.426 381 V HN 0.603 nan 8.190 nan 0.000 0.623 382 K N 1.748 122.235 120.400 0.145 0.000 2.444 382 K HA 0.406 4.723 4.320 -0.004 0.000 0.193 382 K C 1.090 177.690 176.600 0.000 0.000 1.024 382 K CA 0.743 57.020 56.287 -0.017 0.000 1.077 382 K CB 0.843 33.280 32.500 -0.104 0.000 0.833 382 K HN 0.828 nan 8.250 nan 0.000 0.517 383 G N 1.767 110.747 108.800 0.299 0.000 2.661 383 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.685 383 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.685 383 G C 0.368 175.565 174.900 0.495 0.000 1.298 383 G CA -0.082 45.238 45.100 0.367 0.000 0.855 383 G HN 0.059 nan 8.290 nan 0.000 0.560 384 M N 0.378 120.061 119.600 0.139 0.000 2.492 384 M HA 0.393 4.871 4.480 -0.004 0.000 0.255 384 M C 1.559 177.871 176.300 0.021 0.000 1.139 384 M CA 2.051 57.325 55.300 -0.044 0.000 1.096 384 M CB -1.198 30.964 32.600 -0.730 0.000 1.360 384 M HN 2.806 nan 8.290 nan 0.000 0.480 385 G N 1.492 110.334 108.800 0.069 0.000 2.574 385 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.286 385 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.286 385 G C 0.633 175.544 174.900 0.018 0.000 1.212 385 G CA 0.406 45.537 45.100 0.052 0.000 0.979 385 G HN 0.824 nan 8.290 nan 0.000 0.557 386 G N 0.088 108.951 108.800 0.105 0.000 3.088 386 G HA2 0.541 4.499 3.960 -0.004 0.000 0.217 386 G HA3 0.541 4.499 3.960 -0.004 0.000 0.217 386 G C 1.701 176.663 174.900 0.103 0.000 1.159 386 G CA 1.770 46.954 45.100 0.141 0.000 0.760 386 G HN 1.703 nan 8.290 nan 0.000 0.550 387 A N 0.965 123.814 122.820 0.048 0.000 1.940 387 A HA -0.063 4.255 4.320 -0.004 0.000 0.219 387 A C 2.320 179.912 177.584 0.012 0.000 1.176 387 A CA 1.508 53.573 52.037 0.048 0.000 0.631 387 A CB -0.296 18.738 19.000 0.057 0.000 0.814 387 A HN 0.409 nan 8.150 nan 0.000 0.446 388 M N -1.049 118.510 119.600 -0.067 0.000 2.254 388 M HA -0.118 4.360 4.480 -0.004 0.000 0.265 388 M C 1.354 177.639 176.300 -0.025 0.000 1.066 388 M CA 1.688 56.941 55.300 -0.079 0.000 1.123 388 M CB -0.529 31.966 32.600 -0.175 0.000 1.388 388 M HN 0.392 nan 8.290 nan 0.000 0.425 389 D N 0.690 121.074 120.400 -0.026 0.000 2.149 389 D HA -0.055 4.582 4.640 -0.004 0.000 0.201 389 D C 1.895 178.263 176.300 0.113 0.000 0.972 389 D CA 0.910 54.930 54.000 0.033 0.000 0.835 389 D CB -0.044 40.737 40.800 -0.031 0.000 0.966 389 D HN 0.244 nan 8.370 nan 0.000 0.476 390 L N 0.508 121.810 121.223 0.132 0.000 2.275 390 L HA -0.063 4.275 4.340 -0.004 0.000 0.215 390 L C 1.762 178.684 176.870 0.086 0.000 1.119 390 L CA 0.611 55.529 54.840 0.129 0.000 0.790 390 L CB -0.063 42.074 42.059 0.130 0.000 0.919 390 L HN 0.159 nan 8.230 nan 0.000 0.443 391 V N -5.284 114.671 119.914 0.068 0.000 3.427 391 V HA 0.137 4.254 4.120 -0.004 0.000 0.305 391 V C 1.928 178.050 176.094 0.047 0.000 1.412 391 V CA 0.534 62.867 62.300 0.055 0.000 1.086 391 V CB 0.271 32.126 31.823 0.053 0.000 0.964 391 V HN 0.342 nan 8.190 nan 0.000 0.439 392 S N -0.124 115.607 115.700 0.050 0.000 2.436 392 S HA 0.066 4.534 4.470 -0.004 0.000 0.228 392 S C 1.271 175.888 174.600 0.028 0.000 1.014 392 S CA 0.925 59.150 58.200 0.041 0.000 0.950 392 S CB -0.268 62.965 63.200 0.056 0.000 0.784 392 S HN 0.638 nan 8.310 nan 0.000 0.504 393 S N 0.338 116.059 115.700 0.035 0.000 2.537 393 S HA 0.680 5.148 4.470 -0.004 0.000 0.275 393 S C 1.003 175.611 174.600 0.013 0.000 1.272 393 S CA -0.179 58.034 58.200 0.022 0.000 1.050 393 S CB 1.165 64.373 63.200 0.014 0.000 0.961 393 S HN 0.534 nan 8.310 nan 0.000 0.496 394 A N 4.427 127.250 122.820 0.005 0.000 2.072 394 A HA 0.117 4.435 4.320 -0.004 0.000 0.216 394 A C 1.963 179.551 177.584 0.006 0.000 1.156 394 A CA 0.807 52.847 52.037 0.006 0.000 0.701 394 A CB -0.306 18.695 19.000 0.002 0.000 0.816 394 A HN 0.864 nan 8.150 nan 0.000 0.458 395 K N -0.357 120.041 120.400 -0.004 0.000 2.217 395 K HA -0.017 4.301 4.320 -0.004 0.000 0.202 395 K C -0.228 176.374 176.600 0.003 0.000 1.051 395 K CA 0.964 57.245 56.287 -0.009 0.000 0.952 395 K CB -0.016 32.461 32.500 -0.038 0.000 0.736 395 K HN 0.352 nan 8.250 nan 0.000 0.453 396 T N 1.867 116.427 114.554 0.009 0.000 2.780 396 T HA 0.083 4.430 4.350 -0.004 0.000 0.294 396 T C -0.578 174.138 174.700 0.026 0.000 0.949 396 T CA -0.324 61.790 62.100 0.025 0.000 1.074 396 T CB 1.339 70.226 68.868 0.032 0.000 0.910 396 T HN 0.075 nan 8.240 nan 0.000 0.501 397 K N 3.667 124.084 120.400 0.027 0.000 2.378 397 K HA 0.243 4.561 4.320 -0.004 0.000 0.288 397 K C -0.750 175.861 176.600 0.018 0.000 1.057 397 K CA -0.323 55.976 56.287 0.019 0.000 0.971 397 K CB 0.207 32.714 32.500 0.011 0.000 0.975 397 K HN 0.315 nan 8.250 nan 0.000 0.475 398 V N 5.753 125.679 119.914 0.020 0.000 2.364 398 V HA 0.212 4.330 4.120 -0.004 0.000 0.272 398 V C -0.373 175.728 176.094 0.010 0.000 1.036 398 V CA -0.814 61.498 62.300 0.021 0.000 0.880 398 V CB 1.359 33.201 31.823 0.031 0.000 0.991 398 V HN 0.487 nan 8.190 nan 0.000 0.460 399 V N 6.139 126.052 119.914 -0.003 0.000 2.409 399 V HA 0.412 4.530 4.120 -0.004 0.000 0.291 399 V C -0.018 176.070 176.094 -0.010 0.000 1.020 399 V CA -0.583 61.707 62.300 -0.016 0.000 0.848 399 V CB 1.989 33.781 31.823 -0.053 0.000 0.990 399 V HN 0.601 nan 8.190 nan 0.000 0.430 400 V N 4.513 124.426 119.914 -0.002 0.000 2.509 400 V HA 0.554 4.672 4.120 -0.004 0.000 0.284 400 V C 0.467 176.556 176.094 -0.008 0.000 1.047 400 V CA -0.238 62.063 62.300 0.002 0.000 0.952 400 V CB 2.024 33.850 31.823 0.004 0.000 0.988 400 V HN 1.023 nan 8.190 nan 0.000 0.469 401 T N 3.878 118.428 114.554 -0.006 0.000 2.815 401 T HA 0.826 5.174 4.350 -0.004 0.000 0.289 401 T C -0.752 173.944 174.700 -0.007 0.000 1.000 401 T CA -0.695 61.397 62.100 -0.014 0.000 0.958 401 T CB 1.189 70.046 68.868 -0.019 0.000 0.944 401 T HN 0.785 nan 8.240 nan 0.000 0.442 402 M N 0.337 119.930 119.600 -0.012 0.000 2.682 402 M HA 0.618 5.095 4.480 -0.004 0.000 0.272 402 M C -1.289 175.008 176.300 -0.006 0.000 1.232 402 M CA -1.010 54.285 55.300 -0.008 0.000 0.849 402 M CB 1.599 34.192 32.600 -0.011 0.000 1.695 402 M HN 0.347 nan 8.290 nan 0.000 0.481 403 E N 0.820 121.022 120.200 0.003 0.000 2.413 403 E HA -0.017 4.331 4.350 -0.004 0.000 0.263 403 E C 0.054 176.684 176.600 0.051 0.000 1.015 403 E CA 0.427 56.842 56.400 0.025 0.000 0.916 403 E CB 0.808 30.522 29.700 0.023 0.000 0.947 403 E HN 0.759 nan 8.360 nan 0.000 0.440 404 H N 1.319 120.394 119.070 0.009 0.000 2.326 404 H HA -0.020 4.534 4.556 -0.004 0.000 0.301 404 H C 0.096 175.455 175.328 0.052 0.000 1.081 404 H CA 1.400 57.472 56.048 0.039 0.000 1.334 404 H CB 0.510 30.300 29.762 0.047 0.000 1.385 404 H HN 0.179 nan 8.280 nan 0.000 0.504 405 S N -1.221 114.602 115.700 0.204 0.000 2.638 405 S HA 0.720 5.188 4.470 -0.004 0.000 0.302 405 S C -0.639 174.004 174.600 0.071 0.000 1.096 405 S CA -0.507 57.782 58.200 0.148 0.000 0.953 405 S CB 2.028 65.326 63.200 0.163 0.000 1.107 405 S HN 0.554 nan 8.310 nan 0.000 0.503 406 A N 1.161 124.008 122.820 0.046 0.000 2.420 406 A HA 0.647 4.964 4.320 -0.004 0.000 0.291 406 A C -0.521 177.068 177.584 0.008 0.000 1.228 406 A CA -0.689 51.360 52.037 0.021 0.000 0.933 406 A CB 0.131 19.138 19.000 0.011 0.000 1.428 406 A HN 0.737 nan 8.150 nan 0.000 0.493 407 K N -0.223 120.177 120.400 0.000 0.000 2.484 407 K HA 0.333 4.651 4.320 -0.004 0.000 0.280 407 K C 0.863 177.454 176.600 -0.015 0.000 1.013 407 K CA 1.236 57.520 56.287 -0.005 0.000 1.029 407 K CB -0.013 32.483 32.500 -0.006 0.000 0.902 407 K HN 1.476 nan 8.250 nan 0.000 0.481 408 G N 2.957 111.748 108.800 -0.014 0.000 2.176 408 G HA2 -0.351 3.606 3.960 -0.004 0.000 0.252 408 G HA3 -0.351 3.606 3.960 -0.004 0.000 0.252 408 G C 0.209 175.088 174.900 -0.036 0.000 1.024 408 G CA 0.342 45.428 45.100 -0.023 0.000 0.755 408 G HN 0.902 nan 8.290 nan 0.000 0.507 409 N N -1.934 116.752 118.700 -0.023 0.000 2.710 409 N HA -0.091 4.647 4.740 -0.004 0.000 0.249 409 N C 0.780 176.238 175.510 -0.087 0.000 1.059 409 N CA 1.895 54.931 53.050 -0.025 0.000 0.720 409 N CB -1.014 37.462 38.487 -0.018 0.000 0.983 409 N HN 1.898 nan 8.380 nan 0.000 0.544 410 A N 0.294 123.067 122.820 -0.078 0.000 2.371 410 A HA 0.349 4.667 4.320 -0.004 0.000 0.257 410 A C 0.076 177.623 177.584 -0.062 0.000 1.089 410 A CA -0.221 51.739 52.037 -0.127 0.000 0.794 410 A CB 0.246 19.209 19.000 -0.063 0.000 1.029 410 A HN 0.456 nan 8.150 nan 0.000 0.488 411 H N 1.051 120.133 119.070 0.020 0.000 2.764 411 H HA 0.157 4.710 4.556 -0.004 0.000 0.341 411 H C 0.531 175.851 175.328 -0.013 0.000 1.072 411 H CA 0.396 56.453 56.048 0.014 0.000 1.444 411 H CB 1.123 30.889 29.762 0.007 0.000 1.458 411 H HN 0.738 nan 8.280 nan 0.000 0.572 412 K N 2.251 122.713 120.400 0.102 0.000 2.387 412 K HA 0.267 4.584 4.320 -0.004 0.000 0.197 412 K C 0.390 176.951 176.600 -0.066 0.000 1.127 412 K CA 0.307 56.596 56.287 0.004 0.000 0.950 412 K CB 0.873 33.360 32.500 -0.021 0.000 1.017 412 K HN 0.387 nan 8.250 nan 0.000 0.519 413 I N 3.798 124.287 120.570 -0.135 0.000 2.325 413 I HA 0.251 4.419 4.170 -0.004 0.000 0.291 413 I C -0.039 175.954 176.117 -0.206 0.000 1.019 413 I CA -0.322 60.842 61.300 -0.227 0.000 1.302 413 I CB 0.789 38.552 38.000 -0.396 0.000 1.401 413 I HN 0.121 nan 8.210 nan 0.000 0.485 414 M N 3.062 122.555 119.600 -0.178 0.000 2.880 414 M HA 0.472 4.950 4.480 -0.004 0.000 0.269 414 M C -0.249 175.968 176.300 -0.139 0.000 1.248 414 M CA -0.814 54.398 55.300 -0.147 0.000 0.821 414 M CB 1.947 34.514 32.600 -0.056 0.000 1.650 414 M HN 0.193 nan 8.290 nan 0.000 0.479 415 E N 1.275 121.410 120.200 -0.108 0.000 2.031 415 E HA 0.048 4.396 4.350 -0.004 0.000 0.193 415 E C -0.151 176.411 176.600 -0.063 0.000 0.994 415 E CA 1.463 57.804 56.400 -0.099 0.000 0.800 415 E CB 0.192 29.858 29.700 -0.057 0.000 0.752 415 E HN 0.379 nan 8.360 nan 0.000 0.447 416 K N 0.011 120.392 120.400 -0.032 0.000 2.468 416 K HA 0.279 4.597 4.320 -0.004 0.000 0.252 416 K C -0.724 175.870 176.600 -0.010 0.000 0.932 416 K CA -0.566 55.715 56.287 -0.010 0.000 0.794 416 K CB 2.218 34.722 32.500 0.006 0.000 1.241 416 K HN 0.018 nan 8.250 nan 0.000 0.428 417 C N 1.764 121.061 119.300 -0.006 0.000 2.662 417 C HA 0.079 4.537 4.460 -0.004 0.000 0.420 417 C C 2.113 177.101 174.990 -0.003 0.000 1.314 417 C CA 0.008 59.024 59.018 -0.004 0.000 1.963 417 C CB -0.202 27.540 27.740 0.004 0.000 2.686 417 C HN 0.888 nan 8.230 nan 0.000 0.609 418 T N -0.107 114.443 114.554 -0.007 0.000 3.015 418 T HA 0.208 4.555 4.350 -0.004 0.000 0.250 418 T C 0.399 175.085 174.700 -0.024 0.000 1.057 418 T CA 0.165 62.258 62.100 -0.011 0.000 1.066 418 T CB -0.060 68.803 68.868 -0.008 0.000 0.959 418 T HN 0.522 nan 8.240 nan 0.000 0.488 419 L N 1.799 123.003 121.223 -0.031 0.000 2.421 419 L HA 0.459 4.796 4.340 -0.004 0.000 0.263 419 L C -2.331 174.504 176.870 -0.057 0.000 1.122 419 L CA -2.705 52.098 54.840 -0.061 0.000 0.804 419 L CB 0.294 42.310 42.059 -0.073 0.000 1.150 419 L HN -0.088 nan 8.230 nan 0.000 0.457 420 P HA 0.055 nan 4.420 nan 0.000 0.264 420 P C -0.723 176.626 177.300 0.081 0.000 1.193 420 P CA 0.135 63.200 63.100 -0.058 0.000 0.763 420 P CB 0.332 31.887 31.700 -0.242 0.000 0.810 421 L N 2.682 124.020 121.223 0.191 0.000 2.397 421 L HA 0.123 4.461 4.340 -0.004 0.000 0.271 421 L C 1.560 178.662 176.870 0.386 0.000 1.148 421 L CA 0.091 55.061 54.840 0.217 0.000 0.825 421 L CB 0.423 42.548 42.059 0.110 0.000 1.117 421 L HN 0.429 nan 8.230 nan 0.000 0.456 422 T N 0.646 115.388 114.554 0.313 0.000 2.978 422 T HA 0.161 4.508 4.350 -0.004 0.000 0.262 422 T C 0.596 175.343 174.700 0.078 0.000 1.063 422 T CA 0.671 62.888 62.100 0.196 0.000 1.140 422 T CB 0.299 69.287 68.868 0.199 0.000 0.886 422 T HN 0.811 nan 8.240 nan 0.000 0.470 423 G N 0.271 109.123 108.800 0.087 0.000 2.632 423 G HA2 0.544 4.502 3.960 -0.004 0.000 0.292 423 G HA3 0.544 4.502 3.960 -0.004 0.000 0.292 423 G C -1.965 172.973 174.900 0.063 0.000 1.465 423 G CA -0.913 44.225 45.100 0.064 0.000 0.824 423 G HN 0.006 nan 8.290 nan 0.000 0.509 424 K N 1.053 121.492 120.400 0.066 0.000 2.213 424 K HA 0.387 4.705 4.320 -0.004 0.000 0.270 424 K C -0.153 176.497 176.600 0.083 0.000 1.002 424 K CA -0.409 55.919 56.287 0.068 0.000 0.868 424 K CB 1.256 33.791 32.500 0.058 0.000 1.093 424 K HN 0.657 nan 8.250 nan 0.000 0.454 425 Q N 0.622 120.471 119.800 0.081 0.000 2.454 425 Q HA -0.223 4.114 4.340 -0.004 0.000 0.341 425 Q C 0.283 176.322 176.000 0.064 0.000 1.437 425 Q CA 0.518 56.370 55.803 0.082 0.000 0.935 425 Q CB -1.902 26.882 28.738 0.076 0.000 1.164 425 Q HN 0.936 nan 8.270 nan 0.000 0.373 426 C N -4.355 114.980 119.300 0.058 0.000 3.882 426 C HA 0.474 4.931 4.460 -0.004 0.000 0.340 426 C C 0.746 175.761 174.990 0.042 0.000 1.563 426 C CA -0.312 58.735 59.018 0.048 0.000 1.870 426 C CB 0.045 27.816 27.740 0.051 0.000 2.795 426 C HN 0.300 nan 8.230 nan 0.000 0.692 427 V N 3.423 123.361 119.914 0.041 0.000 2.439 427 V HA 0.315 4.433 4.120 -0.004 0.000 0.282 427 V C 0.285 176.399 176.094 0.034 0.000 1.039 427 V CA 0.436 62.755 62.300 0.032 0.000 0.913 427 V CB 1.244 33.080 31.823 0.022 0.000 0.983 427 V HN 0.439 nan 8.190 nan 0.000 0.460 428 N N 2.625 121.342 118.700 0.030 0.000 2.414 428 N HA 0.209 4.946 4.740 -0.004 0.000 0.177 428 N C 0.470 176.001 175.510 0.035 0.000 1.062 428 N CA -0.029 53.040 53.050 0.032 0.000 0.890 428 N CB 0.545 39.048 38.487 0.026 0.000 1.070 428 N HN 0.623 nan 8.380 nan 0.000 0.454 429 R N 0.544 121.062 120.500 0.029 0.000 2.604 429 R HA 0.461 4.799 4.340 -0.004 0.000 0.270 429 R C -2.061 174.261 176.300 0.037 0.000 1.052 429 R CA -0.478 55.644 56.100 0.037 0.000 0.902 429 R CB 1.212 31.520 30.300 0.013 0.000 1.233 429 R HN -0.082 nan 8.270 nan 0.000 0.455 430 I N 5.490 126.106 120.570 0.075 0.000 2.410 430 I HA 0.386 4.554 4.170 -0.004 0.000 0.286 430 I C -0.373 175.789 176.117 0.075 0.000 1.009 430 I CA -0.687 60.658 61.300 0.075 0.000 1.111 430 I CB 1.910 39.970 38.000 0.100 0.000 1.262 430 I HN 0.430 nan 8.210 nan 0.000 0.443 431 I N 5.913 126.495 120.570 0.018 0.000 2.339 431 I HA 0.370 4.538 4.170 -0.004 0.000 0.290 431 I C 0.489 176.604 176.117 -0.003 0.000 0.994 431 I CA -0.167 61.128 61.300 -0.010 0.000 1.191 431 I CB 1.772 39.746 38.000 -0.044 0.000 1.343 431 I HN 0.639 nan 8.210 nan 0.000 0.458 432 T N 1.384 115.946 114.554 0.014 0.000 2.807 432 T HA 0.262 4.609 4.350 -0.004 0.000 0.277 432 T C 0.868 175.552 174.700 -0.027 0.000 1.006 432 T CA -0.624 61.495 62.100 0.032 0.000 1.006 432 T CB 1.769 70.733 68.868 0.160 0.000 1.274 432 T HN 0.626 nan 8.240 nan 0.000 0.569 433 E N 0.486 120.653 120.200 -0.055 0.000 2.358 433 E HA -0.033 4.315 4.350 -0.004 0.000 0.195 433 E C 1.218 177.682 176.600 -0.228 0.000 1.010 433 E CA 0.870 57.146 56.400 -0.207 0.000 0.856 433 E CB -0.090 29.475 29.700 -0.225 0.000 0.795 433 E HN 0.753 nan 8.360 nan 0.000 0.504 434 K N 0.157 120.525 120.400 -0.053 0.000 2.214 434 K HA 0.332 4.650 4.320 -0.004 0.000 0.201 434 K C 0.812 177.421 176.600 0.015 0.000 1.049 434 K CA 0.805 57.081 56.287 -0.018 0.000 0.978 434 K CB 0.718 33.125 32.500 -0.156 0.000 0.842 434 K HN 0.141 nan 8.250 nan 0.000 0.474 435 A N 0.624 123.436 122.820 -0.013 0.000 2.593 435 A HA 0.618 4.935 4.320 -0.004 0.000 0.290 435 A C -1.438 176.009 177.584 -0.229 0.000 1.126 435 A CA -0.642 51.278 52.037 -0.196 0.000 0.695 435 A CB 1.771 20.493 19.000 -0.462 0.000 1.290 435 A HN -0.099 nan 8.150 nan 0.000 0.414 436 V N 0.684 120.388 119.914 -0.350 0.000 2.487 436 V HA 0.594 4.712 4.120 -0.004 0.000 0.298 436 V C -1.377 174.472 176.094 -0.409 0.000 1.028 436 V CA -0.219 61.927 62.300 -0.257 0.000 0.860 436 V CB 1.038 32.785 31.823 -0.127 0.000 0.991 436 V HN 0.657 nan 8.190 nan 0.000 0.427 437 F N 1.814 121.728 119.950 -0.061 0.000 2.495 437 F HA 0.533 5.057 4.527 -0.004 0.000 0.327 437 F C 0.358 176.134 175.800 -0.040 0.000 1.103 437 F CA -0.784 57.175 58.000 -0.069 0.000 0.949 437 F CB 1.548 40.485 39.000 -0.106 0.000 1.142 437 F HN 0.402 nan 8.300 nan 0.000 0.457 438 D N 2.208 122.711 120.400 0.171 0.000 2.256 438 D HA 0.428 5.066 4.640 -0.004 0.000 0.250 438 D C -0.605 175.767 176.300 0.119 0.000 1.093 438 D CA 0.063 54.131 54.000 0.113 0.000 0.882 438 D CB 1.940 42.788 40.800 0.080 0.000 1.185 438 D HN 0.089 nan 8.370 nan 0.000 0.437 439 V N 2.143 122.106 119.914 0.081 0.000 2.495 439 V HA 0.324 4.441 4.120 -0.004 0.000 0.298 439 V C -0.219 175.921 176.094 0.076 0.000 1.031 439 V CA -0.782 61.556 62.300 0.062 0.000 0.871 439 V CB 2.027 33.872 31.823 0.036 0.000 0.988 439 V HN 0.435 nan 8.190 nan 0.000 0.432 440 D N 1.886 122.347 120.400 0.101 0.000 2.481 440 D HA 0.417 5.055 4.640 -0.004 0.000 0.244 440 D C 1.175 177.579 176.300 0.173 0.000 1.057 440 D CA -0.756 53.312 54.000 0.113 0.000 0.848 440 D CB 1.755 42.618 40.800 0.106 0.000 1.388 440 D HN 0.540 nan 8.370 nan 0.000 0.475 441 R N 2.239 122.808 120.500 0.114 0.000 2.189 441 R HA -0.007 4.331 4.340 -0.004 0.000 0.223 441 R C 0.698 176.979 176.300 -0.032 0.000 1.092 441 R CA 1.056 57.207 56.100 0.084 0.000 0.989 441 R CB 0.104 30.420 30.300 0.027 0.000 0.876 441 R HN 0.261 nan 8.270 nan 0.000 0.457 442 K N 0.233 120.637 120.400 0.006 0.000 2.262 442 K HA 0.160 4.478 4.320 -0.004 0.000 0.200 442 K C 1.723 178.374 176.600 0.086 0.000 1.058 442 K CA 0.445 56.691 56.287 -0.069 0.000 0.974 442 K CB 0.473 32.955 32.500 -0.031 0.000 0.910 442 K HN 0.039 nan 8.250 nan 0.000 0.484 443 K N 0.122 120.629 120.400 0.177 0.000 2.352 443 K HA 0.154 4.472 4.320 -0.004 0.000 0.194 443 K C 0.734 177.482 176.600 0.246 0.000 1.038 443 K CA 0.580 56.986 56.287 0.198 0.000 1.023 443 K CB 1.107 33.677 32.500 0.117 0.000 0.840 443 K HN 0.294 nan 8.250 nan 0.000 0.519 444 G N 1.667 110.637 108.800 0.283 0.000 2.481 444 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.230 444 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.230 444 G C -0.690 174.232 174.900 0.037 0.000 1.210 444 G CA -0.763 44.374 45.100 0.061 0.000 0.936 444 G HN 0.062 nan 8.290 nan 0.000 0.583 445 L N 0.745 121.959 121.223 -0.015 0.000 2.375 445 L HA 0.647 4.985 4.340 -0.004 0.000 0.271 445 L C 0.238 177.227 176.870 0.198 0.000 1.107 445 L CA -0.367 54.494 54.840 0.036 0.000 0.806 445 L CB 1.632 43.595 42.059 -0.161 0.000 1.146 445 L HN 0.625 nan 8.230 nan 0.000 0.447 446 T N 3.213 117.927 114.554 0.267 0.000 2.949 446 T HA 0.270 4.617 4.350 -0.004 0.000 0.300 446 T C -0.560 174.299 174.700 0.264 0.000 0.988 446 T CA -0.457 61.804 62.100 0.269 0.000 0.993 446 T CB 1.415 70.379 68.868 0.160 0.000 0.984 446 T HN 0.246 nan 8.240 nan 0.000 0.442 447 L N 5.916 127.275 121.223 0.227 0.000 2.456 447 L HA 0.374 4.712 4.340 -0.004 0.000 0.277 447 L C 0.930 177.758 176.870 -0.071 0.000 1.124 447 L CA 0.290 55.053 54.840 -0.128 0.000 0.880 447 L CB -0.279 41.693 42.059 -0.146 0.000 1.192 447 L HN 0.780 nan 8.230 nan 0.000 0.463 448 I N 0.161 120.657 120.570 -0.124 0.000 3.939 448 I HA 0.403 4.571 4.170 -0.004 0.000 0.313 448 I C 0.022 176.092 176.117 -0.078 0.000 1.274 448 I CA -0.059 61.205 61.300 -0.061 0.000 1.301 448 I CB 0.183 38.166 38.000 -0.028 0.000 1.105 448 I HN 0.479 nan 8.210 nan 0.000 0.427 449 E N 1.760 121.881 120.200 -0.133 0.000 2.340 449 E HA 0.614 4.961 4.350 -0.004 0.000 0.273 449 E C -1.816 174.712 176.600 -0.121 0.000 0.891 449 E CA -0.889 55.454 56.400 -0.094 0.000 0.757 449 E CB 3.348 33.013 29.700 -0.059 0.000 1.231 449 E HN 0.045 nan 8.360 nan 0.000 0.439 450 L N 2.444 123.633 121.223 -0.055 0.000 2.409 450 L HA 0.370 4.707 4.340 -0.004 0.000 0.272 450 L C -1.145 175.756 176.870 0.051 0.000 0.980 450 L CA -0.453 54.369 54.840 -0.031 0.000 0.826 450 L CB 1.340 43.372 42.059 -0.044 0.000 1.268 450 L HN 0.696 nan 8.230 nan 0.000 0.407 451 W N 5.728 126.973 121.300 -0.092 0.000 2.193 451 W HA 0.177 4.835 4.660 -0.004 0.000 0.338 451 W C 0.085 176.573 176.519 -0.052 0.000 1.310 451 W CA -0.242 57.063 57.345 -0.067 0.000 1.243 451 W CB 0.787 30.209 29.460 -0.063 0.000 1.165 451 W HN 0.832 nan 8.180 nan 0.000 0.566 452 E N 3.320 122.916 120.200 -1.008 0.000 2.442 452 E HA 0.286 4.634 4.350 -0.004 0.000 0.262 452 E C 0.955 177.160 176.600 -0.658 0.000 1.004 452 E CA 0.578 56.492 56.400 -0.809 0.000 0.928 452 E CB 0.543 29.720 29.700 -0.872 0.000 0.937 452 E HN 0.743 nan 8.360 nan 0.000 0.446 453 G N 2.521 111.133 108.800 -0.314 0.000 2.253 453 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.251 453 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.251 453 G C 0.143 175.003 174.900 -0.065 0.000 0.998 453 G CA 0.253 45.258 45.100 -0.158 0.000 0.621 453 G HN 0.440 nan 8.290 nan 0.000 0.524 454 L N 1.253 122.445 121.223 -0.052 0.000 2.387 454 L HA 0.759 5.097 4.340 -0.004 0.000 0.266 454 L C 1.002 177.868 176.870 -0.006 0.000 1.059 454 L CA -0.239 54.607 54.840 0.010 0.000 0.801 454 L CB 1.777 43.876 42.059 0.067 0.000 1.223 454 L HN 0.401 nan 8.230 nan 0.000 0.456 455 T N -2.879 111.683 114.554 0.014 0.000 2.926 455 T HA 0.351 4.699 4.350 -0.004 0.000 0.289 455 T C 0.840 175.573 174.700 0.054 0.000 1.054 455 T CA -0.785 61.329 62.100 0.022 0.000 1.015 455 T CB 1.678 70.559 68.868 0.021 0.000 1.167 455 T HN 0.157 nan 8.240 nan 0.000 0.526 456 V N 1.096 121.057 119.914 0.077 0.000 2.490 456 V HA -0.133 3.984 4.120 -0.004 0.000 0.250 456 V C 2.288 178.487 176.094 0.176 0.000 1.061 456 V CA 1.975 64.369 62.300 0.156 0.000 1.064 456 V CB -0.767 31.147 31.823 0.151 0.000 0.670 456 V HN 0.868 nan 8.190 nan 0.000 0.461 457 D N 0.020 120.480 120.400 0.101 0.000 2.144 457 D HA -0.141 4.496 4.640 -0.004 0.000 0.200 457 D C 1.864 178.222 176.300 0.096 0.000 0.978 457 D CA 1.285 55.337 54.000 0.086 0.000 0.833 457 D CB -0.215 40.614 40.800 0.049 0.000 0.961 457 D HN 0.432 nan 8.370 nan 0.000 0.470 458 D N 0.644 121.089 120.400 0.075 0.000 2.123 458 D HA -0.122 4.515 4.640 -0.004 0.000 0.196 458 D C 2.120 178.454 176.300 0.057 0.000 0.992 458 D CA 0.432 54.464 54.000 0.054 0.000 0.833 458 D CB -0.094 40.723 40.800 0.029 0.000 0.954 458 D HN 0.214 nan 8.370 nan 0.000 0.455 459 I N 0.927 121.552 120.570 0.091 0.000 2.353 459 I HA -0.144 4.024 4.170 -0.004 0.000 0.248 459 I C 2.112 178.411 176.117 0.303 0.000 1.119 459 I CA 0.868 62.231 61.300 0.105 0.000 1.417 459 I CB -0.743 37.314 38.000 0.096 0.000 1.078 459 I HN 0.010 nan 8.210 nan 0.000 0.421 460 K N 1.364 121.995 120.400 0.384 0.000 2.057 460 K HA -0.176 4.141 4.320 -0.004 0.000 0.207 460 K C 1.803 178.541 176.600 0.230 0.000 1.049 460 K CA 1.463 57.963 56.287 0.355 0.000 0.931 460 K CB -0.102 32.492 32.500 0.157 0.000 0.714 460 K HN 0.432 nan 8.250 nan 0.000 0.440 461 K N -0.435 120.074 120.400 0.183 0.000 2.444 461 K HA 0.125 4.442 4.320 -0.004 0.000 0.193 461 K C 0.845 177.597 176.600 0.253 0.000 1.024 461 K CA 0.636 57.033 56.287 0.183 0.000 1.077 461 K CB 0.656 33.226 32.500 0.117 0.000 0.833 461 K HN -0.176 nan 8.250 nan 0.000 0.517 462 S N 0.541 116.392 115.700 0.251 0.000 2.554 462 S HA 0.105 4.572 4.470 -0.004 0.000 0.226 462 S C -0.409 174.458 174.600 0.445 0.000 0.980 462 S CA -0.347 58.048 58.200 0.325 0.000 0.939 462 S CB 0.829 64.090 63.200 0.102 0.000 0.832 462 S HN 0.268 nan 8.310 nan 0.000 0.486 463 T N 0.592 115.272 114.554 0.210 0.000 2.841 463 T HA 0.436 4.784 4.350 -0.004 0.000 0.285 463 T C 1.007 175.338 174.700 -0.615 0.000 0.991 463 T CA -0.629 61.417 62.100 -0.089 0.000 0.966 463 T CB 1.705 70.656 68.868 0.140 0.000 0.962 463 T HN 0.154 nan 8.240 nan 0.000 0.438 464 G N 0.942 109.166 108.800 -0.960 0.000 2.920 464 G HA2 0.267 4.225 3.960 -0.004 0.000 0.208 464 G HA3 0.267 4.225 3.960 -0.004 0.000 0.208 464 G C 0.622 175.355 174.900 -0.279 0.000 1.159 464 G CA 0.056 44.675 45.100 -0.801 0.000 0.784 464 G HN 0.955 nan 8.290 nan 0.000 0.535 465 C N -0.449 118.729 119.300 -0.204 0.000 3.171 465 C HA 0.724 5.182 4.460 -0.004 0.000 0.308 465 C C -0.430 174.545 174.990 -0.025 0.000 1.334 465 C CA -1.417 57.530 59.018 -0.118 0.000 1.473 465 C CB 1.573 29.216 27.740 -0.162 0.000 1.866 465 C HN 0.312 nan 8.230 nan 0.000 0.465 466 D N 0.297 120.666 120.400 -0.052 0.000 2.377 466 D HA 0.679 5.317 4.640 -0.004 0.000 0.245 466 D C -0.476 175.840 176.300 0.027 0.000 1.196 466 D CA -0.114 53.830 54.000 -0.093 0.000 0.962 466 D CB 0.301 41.014 40.800 -0.146 0.000 1.127 466 D HN 0.887 nan 8.370 nan 0.000 0.471 467 F N -3.886 116.049 119.950 -0.025 0.000 2.665 467 F HA 0.695 5.220 4.527 -0.004 0.000 0.308 467 F C -0.841 174.991 175.800 0.053 0.000 1.112 467 F CA -1.693 56.313 58.000 0.010 0.000 0.972 467 F CB 0.765 39.806 39.000 0.069 0.000 1.295 467 F HN 0.523 nan 8.300 nan 0.000 0.440 468 A N 1.583 124.545 122.820 0.236 0.000 2.386 468 A HA 0.685 5.002 4.320 -0.004 0.000 0.248 468 A C -0.684 177.084 177.584 0.307 0.000 1.082 468 A CA -0.541 51.600 52.037 0.173 0.000 0.789 468 A CB 0.637 19.714 19.000 0.129 0.000 1.025 468 A HN 0.829 nan 8.150 nan 0.000 0.490 469 V N 1.493 121.525 119.914 0.197 0.000 2.483 469 V HA 0.409 4.527 4.120 -0.004 0.000 0.295 469 V C 0.751 176.913 176.094 0.113 0.000 1.035 469 V CA -0.521 61.896 62.300 0.194 0.000 0.896 469 V CB 1.527 33.443 31.823 0.155 0.000 0.986 469 V HN 0.959 nan 8.190 nan 0.000 0.447 470 S N 5.646 121.401 115.700 0.091 0.000 2.549 470 S HA 0.237 4.704 4.470 -0.004 0.000 0.279 470 S C -0.856 173.768 174.600 0.041 0.000 1.321 470 S CA -0.947 57.288 58.200 0.058 0.000 1.054 470 S CB 0.959 64.183 63.200 0.039 0.000 0.899 470 S HN 0.723 nan 8.310 nan 0.000 0.497 471 P HA 0.006 nan 4.420 nan 0.000 0.230 471 P C -0.071 177.238 177.300 0.016 0.000 1.158 471 P CA 0.913 64.027 63.100 0.023 0.000 0.769 471 P CB 0.078 31.791 31.700 0.021 0.000 0.807 472 K N 0.019 120.427 120.400 0.014 0.000 2.832 472 K HA 0.190 4.507 4.320 -0.004 0.000 0.211 472 K C 0.087 176.688 176.600 0.002 0.000 1.112 472 K CA -0.831 55.460 56.287 0.007 0.000 1.108 472 K CB -0.093 32.411 32.500 0.007 0.000 0.899 472 K HN 0.018 nan 8.250 nan 0.000 0.464 473 L N 2.839 124.064 121.223 0.003 0.000 2.615 473 L HA 0.064 4.402 4.340 -0.004 0.000 0.271 473 L C -0.063 176.797 176.870 -0.016 0.000 1.183 473 L CA 0.399 55.235 54.840 -0.007 0.000 0.933 473 L CB -0.092 41.967 42.059 0.001 0.000 1.199 473 L HN 0.218 nan 8.230 nan 0.000 0.487 474 I N 4.040 124.597 120.570 -0.022 0.000 2.822 474 I HA 0.695 4.863 4.170 -0.004 0.000 0.312 474 I C -2.288 173.809 176.117 -0.033 0.000 1.011 474 I CA -2.547 58.738 61.300 -0.025 0.000 1.105 474 I CB 1.466 39.455 38.000 -0.019 0.000 1.291 474 I HN 0.421 nan 8.210 nan 0.000 0.474 475 P HA 0.079 nan 4.420 nan 0.000 0.271 475 P C -0.601 176.692 177.300 -0.012 0.000 1.218 475 P CA -0.253 62.813 63.100 -0.058 0.000 0.780 475 P CB 0.725 32.364 31.700 -0.101 0.000 0.901 476 M N 2.412 122.039 119.600 0.045 0.000 2.239 476 M HA 0.012 4.489 4.480 -0.004 0.000 0.348 476 M C 0.309 176.687 176.300 0.131 0.000 1.239 476 M CA 0.395 55.766 55.300 0.117 0.000 1.114 476 M CB 0.127 32.877 32.600 0.250 0.000 1.641 476 M HN 0.332 nan 8.290 nan 0.000 0.453 477 Q N 3.164 123.010 119.800 0.076 0.000 2.312 477 Q HA 0.311 4.649 4.340 -0.004 0.000 0.236 477 Q C -1.040 175.002 176.000 0.071 0.000 0.965 477 Q CA -0.453 55.386 55.803 0.060 0.000 0.894 477 Q CB 1.155 29.908 28.738 0.025 0.000 1.225 477 Q HN 0.556 nan 8.270 nan 0.000 0.478 478 Q N 1.374 121.212 119.800 0.063 0.000 2.289 478 Q HA 0.374 4.711 4.340 -0.004 0.000 0.270 478 Q C -1.639 174.379 176.000 0.030 0.000 1.038 478 Q CA -0.775 55.050 55.803 0.038 0.000 0.812 478 Q CB 2.332 31.120 28.738 0.084 0.000 1.300 478 Q HN 0.444 nan 8.270 nan 0.000 0.427 479 L N 2.653 123.879 121.223 0.005 0.000 2.265 479 L HA 0.389 4.727 4.340 -0.004 0.000 0.289 479 L C -0.119 176.820 176.870 0.117 0.000 1.033 479 L CA 0.158 55.033 54.840 0.059 0.000 0.814 479 L CB 0.716 42.822 42.059 0.078 0.000 1.203 479 L HN 0.420 nan 8.230 nan 0.000 0.423 480 E N 0.000 120.288 120.200 0.147 0.000 2.725 480 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 480 E CA 0.000 56.519 56.400 0.199 0.000 0.976 480 E CB 0.000 29.775 29.700 0.125 0.000 0.812 480 E HN 0.000 nan 8.360 nan 0.000 0.440