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_H 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 ERLSVRXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXRA 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 62.097 62.100 -0.005 0.000 1.349 1 T CB 0.000 68.790 68.868 -0.130 0.000 0.612 2 K N 2.992 123.405 120.400 0.023 0.000 2.248 2 K HA 0.586 4.906 4.320 0.000 0.000 0.281 2 K C -0.902 175.698 176.600 -0.001 0.000 1.054 2 K CA -0.546 55.773 56.287 0.054 0.000 0.903 2 K CB 0.427 32.968 32.500 0.067 0.000 1.077 2 K HN 0.368 nan 8.250 nan 0.000 0.474 3 F N 3.694 123.632 119.950 -0.021 0.000 2.384 3 F HA 0.283 4.810 4.527 0.000 0.000 0.338 3 F C -0.272 175.462 175.800 -0.110 0.000 1.103 3 F CA -0.042 57.979 58.000 0.036 0.000 1.157 3 F CB 0.629 39.638 39.000 0.014 0.000 1.167 3 F HN 0.411 nan 8.300 nan 0.000 0.529 4 Y N -0.280 120.128 120.300 0.180 0.000 2.485 4 Y HA 0.308 4.858 4.550 0.000 0.000 0.345 4 Y C 1.073 177.045 175.900 0.120 0.000 0.998 4 Y CA -0.935 57.238 58.100 0.122 0.000 1.059 4 Y CB 1.967 40.473 38.460 0.077 0.000 1.234 4 Y HN 0.609 nan 8.280 nan 0.000 0.461 5 T N -3.485 111.204 114.554 0.226 0.000 3.037 5 T HA 0.103 4.453 4.350 0.000 0.000 0.252 5 T C -0.105 174.678 174.700 0.138 0.000 1.073 5 T CA 0.307 62.499 62.100 0.153 0.000 1.091 5 T CB 0.150 69.075 68.868 0.096 0.000 0.935 5 T HN 0.440 nan 8.240 nan 0.000 0.488 6 D N 0.332 120.832 120.400 0.167 0.000 2.502 6 D HA 0.687 5.327 4.640 0.000 0.000 0.249 6 D C 0.952 177.308 176.300 0.094 0.000 1.092 6 D CA -0.420 53.648 54.000 0.113 0.000 0.839 6 D CB 1.766 42.626 40.800 0.100 0.000 1.264 6 D HN 0.050 nan 8.370 nan 0.000 0.511 7 A N 2.959 125.799 122.820 0.035 0.000 1.930 7 A HA -0.055 4.265 4.320 0.000 0.000 0.217 7 A C 2.038 179.591 177.584 -0.050 0.000 1.175 7 A CA 1.198 53.224 52.037 -0.019 0.000 0.627 7 A CB -0.457 18.528 19.000 -0.025 0.000 0.815 7 A HN 0.502 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 -0.235 3.885 4.120 0.000 0.000 0.248 8 V C 2.532 178.611 176.094 -0.026 0.000 1.055 8 V CA 2.336 64.618 62.300 -0.030 0.000 1.049 8 V CB -0.699 31.117 31.823 -0.012 0.000 0.662 8 V HN 0.650 nan 8.190 nan 0.000 0.455 9 E N 0.610 120.824 120.200 0.023 0.000 2.110 9 E HA -0.162 4.188 4.350 0.000 0.000 0.193 9 E C 2.122 178.708 176.600 -0.024 0.000 0.988 9 E CA 1.408 57.858 56.400 0.084 0.000 0.804 9 E CB -0.419 29.415 29.700 0.223 0.000 0.745 9 E HN 0.559 nan 8.360 nan 0.000 0.458 10 A N -0.266 122.392 122.820 -0.271 0.000 2.066 10 A HA -0.049 4.271 4.320 0.000 0.000 0.218 10 A C 1.924 179.323 177.584 -0.307 0.000 1.157 10 A CA 1.476 53.095 52.037 -0.696 0.000 0.670 10 A CB -0.107 18.458 19.000 -0.726 0.000 0.804 10 A HN 0.304 nan 8.150 nan 0.000 0.453 11 V N -2.939 116.865 119.914 -0.184 0.000 3.346 11 V HA 0.174 4.294 4.120 0.000 0.000 0.309 11 V C 1.387 177.372 176.094 -0.182 0.000 1.457 11 V CA 0.597 62.786 62.300 -0.184 0.000 1.069 11 V CB -0.485 31.232 31.823 -0.177 0.000 0.944 11 V HN 0.585 nan 8.190 nan 0.000 0.449 12 K N 2.061 122.399 120.400 -0.102 0.000 2.362 12 K HA -0.105 4.215 4.320 0.000 0.000 0.200 12 K C 1.146 177.702 176.600 -0.073 0.000 1.046 12 K CA 1.677 57.920 56.287 -0.072 0.000 0.952 12 K CB -0.320 32.168 32.500 -0.021 0.000 0.753 12 K HN 0.627 nan 8.250 nan 0.000 0.466 13 D N 1.196 121.554 120.400 -0.070 0.000 2.342 13 D HA 0.028 4.669 4.640 0.000 0.000 0.221 13 D C 0.329 176.570 176.300 -0.097 0.000 1.101 13 D CA -0.329 53.661 54.000 -0.015 0.000 0.837 13 D CB -0.133 40.728 40.800 0.102 0.000 0.938 13 D HN 0.250 nan 8.370 nan 0.000 0.508 14 I N 2.968 123.321 120.570 -0.362 0.000 2.517 14 I HA 0.101 4.271 4.170 0.000 0.000 0.285 14 I C -1.820 174.179 176.117 -0.197 0.000 1.106 14 I CA -1.465 59.503 61.300 -0.554 0.000 1.402 14 I CB 0.629 38.176 38.000 -0.754 0.000 1.399 14 I HN -0.177 nan 8.210 nan 0.000 0.535 15 P HA 0.129 nan 4.420 nan 0.000 0.276 15 P C -0.905 176.381 177.300 -0.024 0.000 1.244 15 P CA -0.572 62.521 63.100 -0.012 0.000 0.801 15 P CB 0.538 32.265 31.700 0.046 0.000 1.006 16 N N 0.271 118.960 118.700 -0.017 0.000 2.454 16 N HA 0.189 4.929 4.740 0.000 0.000 0.254 16 N C 1.597 177.107 175.510 -0.000 0.000 1.228 16 N CA 1.385 54.426 53.050 -0.015 0.000 0.900 16 N CB -0.389 38.090 38.487 -0.012 0.000 1.089 16 N HN 0.805 nan 8.380 nan 0.000 0.449 17 G N -0.599 108.200 108.800 -0.001 0.000 2.179 17 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 17 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 17 G C 0.337 175.251 174.900 0.024 0.000 0.977 17 G CA 0.386 45.492 45.100 0.009 0.000 0.641 17 G HN 0.937 nan 8.290 nan 0.000 0.533 18 A N -0.074 122.764 122.820 0.030 0.000 2.425 18 A HA 0.606 4.926 4.320 0.000 0.000 0.242 18 A C 0.753 178.375 177.584 0.063 0.000 1.077 18 A CA 1.277 53.355 52.037 0.069 0.000 0.781 18 A CB 0.318 19.374 19.000 0.092 0.000 1.020 18 A HN 0.785 nan 8.150 nan 0.000 0.494 19 T N 1.765 116.371 114.554 0.087 0.000 2.743 19 T HA 0.479 4.829 4.350 0.000 0.000 0.293 19 T C -0.432 174.331 174.700 0.105 0.000 0.945 19 T CA -0.133 62.010 62.100 0.072 0.000 1.030 19 T CB 0.485 69.389 68.868 0.060 0.000 0.912 19 T HN 0.425 nan 8.240 nan 0.000 0.483 20 V N 5.756 125.717 119.914 0.078 0.000 2.444 20 V HA 0.390 4.510 4.120 0.000 0.000 0.294 20 V C 0.016 176.147 176.094 0.061 0.000 1.022 20 V CA -0.974 61.383 62.300 0.094 0.000 0.850 20 V CB 1.424 33.279 31.823 0.054 0.000 0.992 20 V HN 0.756 nan 8.190 nan 0.000 0.426 21 L N 5.219 126.486 121.223 0.074 0.000 2.331 21 L HA 0.573 4.913 4.340 0.000 0.000 0.278 21 L C -0.483 176.415 176.870 0.047 0.000 1.106 21 L CA -0.455 54.415 54.840 0.051 0.000 0.824 21 L CB 1.160 43.256 42.059 0.061 0.000 1.142 21 L HN 0.358 nan 8.230 nan 0.000 0.443 22 V N 1.899 121.825 119.914 0.020 0.000 2.483 22 V HA 0.444 4.564 4.120 0.000 0.000 0.297 22 V C 0.687 176.796 176.094 0.024 0.000 1.027 22 V CA -0.696 61.615 62.300 0.018 0.000 0.855 22 V CB 1.432 33.250 31.823 -0.008 0.000 0.995 22 V HN 0.901 nan 8.190 nan 0.000 0.424 23 G N 2.385 111.225 108.800 0.067 0.000 2.544 23 G HA2 0.574 4.534 3.960 0.000 0.000 0.242 23 G HA3 0.574 4.534 3.960 0.000 0.000 0.242 23 G C 0.269 175.226 174.900 0.095 0.000 1.247 23 G CA 0.463 45.629 45.100 0.110 0.000 0.840 23 G HN 1.649 nan 8.290 nan 0.000 0.578 24 G N -0.969 107.920 108.800 0.149 0.000 2.435 24 G HA2 0.350 4.310 3.960 0.000 0.000 0.603 24 G HA3 0.350 4.310 3.960 0.000 0.000 0.603 24 G C -1.282 173.748 174.900 0.217 0.000 1.496 24 G CA -0.834 44.359 45.100 0.155 0.000 0.896 24 G HN 1.002 nan 8.290 nan 0.000 0.657 25 F N 3.085 123.094 119.950 0.098 0.000 2.403 25 F HA 0.563 5.090 4.527 0.000 0.000 0.355 25 F C 1.210 177.055 175.800 0.076 0.000 1.119 25 F CA 1.369 59.432 58.000 0.105 0.000 1.007 25 F CB 1.134 40.212 39.000 0.130 0.000 1.194 25 F HN 1.922 nan 8.300 nan 0.000 0.443 26 G N 5.154 113.767 108.800 -0.311 0.000 2.646 26 G HA2 -0.352 3.608 3.960 0.000 0.000 0.324 26 G HA3 -0.352 3.608 3.960 0.000 0.000 0.324 26 G C 0.578 175.478 174.900 -0.001 0.000 1.195 26 G CA 0.676 45.682 45.100 -0.156 0.000 0.976 26 G HN 0.693 nan 8.290 nan 0.000 0.546 27 L N 0.363 121.628 121.223 0.071 0.000 2.728 27 L HA 0.337 4.678 4.340 0.000 0.000 0.238 27 L C 1.130 178.086 176.870 0.144 0.000 1.143 27 L CA -0.345 54.574 54.840 0.132 0.000 0.937 27 L CB 0.807 42.974 42.059 0.180 0.000 1.225 27 L HN 0.515 nan 8.230 nan 0.000 0.507 28 C N 1.617 121.006 119.300 0.149 0.000 2.303 28 C HA 0.570 5.030 4.460 0.000 0.000 0.341 28 C C 1.580 176.657 174.990 0.146 0.000 1.244 28 C CA 0.214 59.318 59.018 0.144 0.000 1.765 28 C CB -0.947 26.895 27.740 0.169 0.000 2.379 28 C HN 0.827 nan 8.230 nan 0.000 0.530 29 G N 6.121 114.992 108.800 0.119 0.000 2.256 29 G HA2 -0.203 3.757 3.960 0.000 0.000 0.272 29 G HA3 -0.203 3.757 3.960 0.000 0.000 0.272 29 G C -0.191 174.795 174.900 0.144 0.000 1.076 29 G CA 0.485 45.664 45.100 0.133 0.000 0.882 29 G HN 1.370 nan 8.290 nan 0.000 0.497 30 I N -1.941 118.709 120.570 0.132 0.000 2.428 30 I HA 0.666 4.837 4.170 0.000 0.000 0.296 30 I C -1.944 174.239 176.117 0.110 0.000 0.985 30 I CA -3.193 58.163 61.300 0.095 0.000 1.260 30 I CB 1.807 39.831 38.000 0.040 0.000 1.389 30 I HN -0.076 nan 8.210 nan 0.000 0.484 31 P HA 0.106 nan 4.420 nan 0.000 0.238 31 P C 0.195 177.504 177.300 0.015 0.000 1.794 31 P CA -0.144 63.008 63.100 0.087 0.000 1.088 31 P CB 0.170 31.910 31.700 0.068 0.000 1.923 32 E N 1.910 122.122 120.200 0.020 0.000 2.150 32 E HA -0.180 4.171 4.350 0.000 0.000 0.193 32 E C 0.975 177.510 176.600 -0.109 0.000 0.985 32 E CA 0.771 57.104 56.400 -0.112 0.000 0.814 32 E CB -0.464 29.191 29.700 -0.075 0.000 0.752 32 E HN 0.290 nan 8.360 nan 0.000 0.466 33 N N 0.880 119.528 118.700 -0.087 0.000 2.270 33 N HA -0.035 4.706 4.740 0.000 0.000 0.181 33 N C 2.082 177.553 175.510 -0.066 0.000 1.016 33 N CA 0.914 53.903 53.050 -0.102 0.000 0.870 33 N CB 0.025 38.427 38.487 -0.143 0.000 0.979 33 N HN 0.256 nan 8.380 nan 0.000 0.431 34 L N 0.954 122.150 121.223 -0.044 0.000 2.072 34 L HA -0.016 4.324 4.340 0.000 0.000 0.205 34 L C 2.265 179.097 176.870 -0.064 0.000 1.079 34 L CA 0.679 55.491 54.840 -0.046 0.000 0.752 34 L CB -0.321 41.725 42.059 -0.022 0.000 0.906 34 L HN 0.049 nan 8.230 nan 0.000 0.436 35 I N 0.112 120.637 120.570 -0.075 0.000 2.286 35 I HA -0.218 3.952 4.170 0.000 0.000 0.248 35 I C 2.605 178.666 176.117 -0.093 0.000 1.115 35 I CA 1.460 62.703 61.300 -0.095 0.000 1.392 35 I CB -0.770 37.148 38.000 -0.138 0.000 1.065 35 I HN 0.277 nan 8.210 nan 0.000 0.418 36 G N 0.412 109.156 108.800 -0.094 0.000 2.418 36 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 36 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 36 G C 1.843 176.710 174.900 -0.055 0.000 1.158 36 G CA 0.774 45.832 45.100 -0.070 0.000 0.771 36 G HN 0.494 nan 8.290 nan 0.000 0.545 37 A N 0.352 123.137 122.820 -0.059 0.000 1.969 37 A HA 0.180 4.500 4.320 0.000 0.000 0.218 37 A C 2.357 179.903 177.584 -0.063 0.000 1.169 37 A CA 0.911 52.915 52.037 -0.056 0.000 0.635 37 A CB -0.283 18.681 19.000 -0.060 0.000 0.810 37 A HN 0.360 nan 8.150 nan 0.000 0.445 38 L N -0.704 120.476 121.223 -0.072 0.000 2.217 38 L HA -0.098 4.242 4.340 0.000 0.000 0.211 38 L C 2.346 179.179 176.870 -0.061 0.000 1.107 38 L CA 0.551 55.345 54.840 -0.077 0.000 0.783 38 L CB -0.401 41.608 42.059 -0.083 0.000 0.919 38 L HN 0.397 nan 8.230 nan 0.000 0.442 39 L N -0.387 120.805 121.223 -0.052 0.000 2.056 39 L HA -0.215 4.125 4.340 0.000 0.000 0.207 39 L C 2.573 179.424 176.870 -0.033 0.000 1.078 39 L CA 1.391 56.207 54.840 -0.039 0.000 0.749 39 L CB -0.403 41.636 42.059 -0.032 0.000 0.901 39 L HN 0.203 nan 8.230 nan 0.000 0.433 40 K N -0.376 120.004 120.400 -0.033 0.000 2.057 40 K HA -0.134 4.186 4.320 0.000 0.000 0.206 40 K C 2.199 178.781 176.600 -0.030 0.000 1.050 40 K CA 1.885 58.156 56.287 -0.026 0.000 0.935 40 K CB -0.392 32.094 32.500 -0.023 0.000 0.715 40 K HN 0.447 nan 8.250 nan 0.000 0.439 41 T N -1.992 112.538 114.554 -0.041 0.000 2.821 41 T HA -0.043 4.307 4.350 0.000 0.000 0.267 41 T C 1.623 176.298 174.700 -0.042 0.000 1.046 41 T CA 1.199 63.272 62.100 -0.045 0.000 1.139 41 T CB -0.475 68.353 68.868 -0.067 0.000 0.871 41 T HN 0.401 nan 8.240 nan 0.000 0.454 42 G N 0.678 109.452 108.800 -0.043 0.000 2.143 42 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 42 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 42 G C 0.214 175.089 174.900 -0.042 0.000 0.991 42 G CA 0.150 45.228 45.100 -0.037 0.000 0.689 42 G HN 1.027 nan 8.290 nan 0.000 0.522 43 V N 0.723 120.603 119.914 -0.057 0.000 2.788 43 V HA 0.517 4.637 4.120 0.000 0.000 0.307 43 V C 0.748 176.812 176.094 -0.050 0.000 1.069 43 V CA 1.262 63.526 62.300 -0.061 0.000 1.173 43 V CB 0.695 32.461 31.823 -0.094 0.000 0.925 43 V HN 0.766 nan 8.190 nan 0.000 0.492 44 K N 3.303 123.679 120.400 -0.039 0.000 2.439 44 K HA 0.636 4.956 4.320 0.000 0.000 0.260 44 K C -0.054 176.532 176.600 -0.025 0.000 1.032 44 K CA -0.679 55.590 56.287 -0.030 0.000 0.882 44 K CB 1.419 33.905 32.500 -0.024 0.000 1.420 44 K HN 0.492 nan 8.250 nan 0.000 0.455 45 E N 0.237 120.425 120.200 -0.021 0.000 2.971 45 E HA -0.194 4.156 4.350 0.000 0.000 0.278 45 E C -0.679 175.913 176.600 -0.013 0.000 1.009 45 E CA 0.400 56.791 56.400 -0.015 0.000 0.862 45 E CB -1.452 28.241 29.700 -0.010 0.000 1.436 45 E HN 0.383 nan 8.360 nan 0.000 0.434 46 L N 0.811 122.024 121.223 -0.018 0.000 2.456 46 L HA 0.096 4.436 4.340 0.000 0.000 0.272 46 L C 0.846 177.712 176.870 -0.007 0.000 1.189 46 L CA 0.517 55.349 54.840 -0.013 0.000 0.846 46 L CB 0.488 42.534 42.059 -0.022 0.000 1.111 46 L HN -0.066 nan 8.230 nan 0.000 0.475 47 T N 2.839 117.395 114.554 0.004 0.000 2.811 47 T HA 0.427 4.778 4.350 0.000 0.000 0.309 47 T C 0.191 174.896 174.700 0.009 0.000 1.005 47 T CA -0.454 61.649 62.100 0.005 0.000 0.955 47 T CB 0.774 69.649 68.868 0.011 0.000 0.970 47 T HN 0.646 nan 8.240 nan 0.000 0.496 48 A N 4.014 126.835 122.820 0.001 0.000 2.260 48 A HA 0.576 4.896 4.320 0.000 0.000 0.312 48 A C 0.159 177.740 177.584 -0.005 0.000 1.321 48 A CA -0.602 51.436 52.037 0.001 0.000 0.928 48 A CB 0.248 19.246 19.000 -0.003 0.000 1.158 48 A HN 0.663 nan 8.150 nan 0.000 0.542 49 V N 2.920 122.831 119.914 -0.005 0.000 2.368 49 V HA 0.553 4.673 4.120 0.000 0.000 0.266 49 V C 0.504 176.561 176.094 -0.061 0.000 1.045 49 V CA 0.203 62.487 62.300 -0.025 0.000 0.899 49 V CB 0.501 32.322 31.823 -0.003 0.000 1.006 49 V HN 0.887 nan 8.190 nan 0.000 0.470 50 S N 3.327 118.957 115.700 -0.115 0.000 2.535 50 S HA 0.337 4.807 4.470 0.000 0.000 0.272 50 S C 0.609 175.036 174.600 -0.288 0.000 1.149 50 S CA -0.608 57.484 58.200 -0.180 0.000 0.888 50 S CB 1.748 64.885 63.200 -0.104 0.000 1.110 50 S HN 0.748 nan 8.310 nan 0.000 0.463 51 N N 3.399 121.814 118.700 -0.475 0.000 2.084 51 N HA 0.016 4.756 4.740 0.000 0.000 0.190 51 N C 0.221 175.565 175.510 -0.276 0.000 1.030 51 N CA 1.806 54.543 53.050 -0.521 0.000 0.849 51 N CB -0.089 37.997 38.487 -0.668 0.000 1.012 51 N HN 0.708 nan 8.380 nan 0.000 0.423 52 N N -2.152 116.402 118.700 -0.244 0.000 2.701 52 N HA 0.579 5.319 4.740 0.000 0.000 0.290 52 N C -1.094 174.299 175.510 -0.195 0.000 1.338 52 N CA -0.427 52.482 53.050 -0.235 0.000 0.799 52 N CB 1.520 39.867 38.487 -0.233 0.000 1.491 52 N HN 0.076 nan 8.380 nan 0.000 0.540 53 A N 0.120 122.802 122.820 -0.230 0.000 2.577 53 A HA 0.617 4.937 4.320 0.000 0.000 0.280 53 A C 1.071 178.623 177.584 -0.054 0.000 1.331 53 A CA 0.270 52.247 52.037 -0.100 0.000 0.935 53 A CB -1.301 17.657 19.000 -0.070 0.000 1.082 53 A HN 0.933 nan 8.150 nan 0.000 0.525 54 G N -0.429 108.328 108.800 -0.071 0.000 2.596 54 G HA2 -0.131 3.829 3.960 0.000 0.000 0.295 54 G HA3 -0.131 3.829 3.960 0.000 0.000 0.295 54 G C 0.494 175.393 174.900 -0.001 0.000 1.240 54 G CA 1.110 46.197 45.100 -0.021 0.000 0.985 54 G HN 1.824 nan 8.290 nan 0.000 0.555 55 V N -2.983 116.966 119.914 0.059 0.000 3.166 55 V HA 0.778 4.898 4.120 0.000 0.000 0.317 55 V C 1.229 177.369 176.094 0.076 0.000 1.136 55 V CA 0.753 63.090 62.300 0.062 0.000 1.035 55 V CB 1.339 33.214 31.823 0.086 0.000 1.110 55 V HN 0.683 nan 8.190 nan 0.000 0.450 56 D N 0.662 121.102 120.400 0.066 0.000 2.133 56 D HA -0.162 4.478 4.640 0.000 0.000 0.192 56 D C 0.988 177.336 176.300 0.080 0.000 1.001 56 D CA 2.720 56.760 54.000 0.068 0.000 0.844 56 D CB -0.217 40.615 40.800 0.052 0.000 0.944 56 D HN 0.851 nan 8.370 nan 0.000 0.447 57 N N -1.533 117.231 118.700 0.107 0.000 2.338 57 N HA 0.269 5.009 4.740 0.000 0.000 0.251 57 N C -0.958 174.714 175.510 0.271 0.000 1.199 57 N CA -0.263 52.867 53.050 0.134 0.000 0.879 57 N CB 0.843 39.387 38.487 0.095 0.000 1.159 57 N HN -0.008 nan 8.380 nan 0.000 0.514 58 F N -0.328 119.629 119.950 0.011 0.000 2.741 58 F HA 0.582 5.110 4.527 0.001 0.000 0.311 58 F C 0.777 176.585 175.800 0.013 0.000 1.149 58 F CA 0.161 58.168 58.000 0.013 0.000 0.930 58 F CB 0.801 39.810 39.000 0.015 0.000 1.312 58 F HN 0.085 nan 8.300 nan 0.000 0.450 59 G N 2.183 110.649 108.800 -0.556 0.000 2.550 59 G HA2 -0.336 3.624 3.960 0.000 0.000 0.277 59 G HA3 -0.336 3.624 3.960 0.000 0.000 0.277 59 G C 0.446 175.233 174.900 -0.187 0.000 1.190 59 G CA 0.327 45.226 45.100 -0.335 0.000 0.971 59 G HN 1.181 nan 8.290 nan 0.000 0.559 60 L N 2.344 123.510 121.223 -0.094 0.000 2.275 60 L HA 0.266 4.606 4.340 0.000 0.000 0.215 60 L C 3.019 179.881 176.870 -0.013 0.000 1.119 60 L CA 2.892 57.702 54.840 -0.051 0.000 0.790 60 L CB -0.847 41.196 42.059 -0.027 0.000 0.919 60 L HN 0.973 nan 8.230 nan 0.000 0.443 61 G N -0.631 108.173 108.800 0.006 0.000 2.450 61 G HA2 -0.255 3.706 3.960 0.000 0.000 0.220 61 G HA3 -0.255 3.706 3.960 0.000 0.000 0.220 61 G C 1.589 176.504 174.900 0.024 0.000 1.130 61 G CA 0.971 46.097 45.100 0.042 0.000 0.760 61 G HN 0.417 nan 8.290 nan 0.000 0.557 62 L N -0.247 120.975 121.223 -0.003 0.000 2.079 62 L HA -0.050 4.290 4.340 0.000 0.000 0.210 62 L C 2.789 179.650 176.870 -0.015 0.000 1.081 62 L CA 0.735 55.570 54.840 -0.007 0.000 0.752 62 L CB -0.303 41.731 42.059 -0.041 0.000 0.896 62 L HN 0.207 nan 8.230 nan 0.000 0.433 63 L N -0.971 120.236 121.223 -0.026 0.000 2.313 63 L HA -0.134 4.206 4.340 0.000 0.000 0.214 63 L C 2.325 179.185 176.870 -0.017 0.000 1.119 63 L CA 0.538 55.362 54.840 -0.026 0.000 0.809 63 L CB -0.211 41.827 42.059 -0.035 0.000 0.933 63 L HN 0.278 nan 8.230 nan 0.000 0.449 64 L N -0.840 120.381 121.223 -0.004 0.000 2.156 64 L HA -0.165 4.175 4.340 0.000 0.000 0.208 64 L C 2.555 179.421 176.870 -0.006 0.000 1.095 64 L CA 0.745 55.581 54.840 -0.006 0.000 0.770 64 L CB -0.227 41.843 42.059 0.017 0.000 0.914 64 L HN 0.238 nan 8.230 nan 0.000 0.439 65 Q N 0.130 119.933 119.800 0.005 0.000 2.124 65 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 65 Q C 2.191 178.190 176.000 -0.002 0.000 0.977 65 Q CA 1.855 57.662 55.803 0.007 0.000 0.850 65 Q CB 0.018 28.766 28.738 0.016 0.000 0.901 65 Q HN 0.509 nan 8.270 nan 0.000 0.429 66 S N -1.098 114.597 115.700 -0.007 0.000 2.575 66 S HA 0.150 4.620 4.470 0.000 0.000 0.215 66 S C 0.196 174.787 174.600 -0.016 0.000 0.966 66 S CA 0.042 58.235 58.200 -0.012 0.000 0.911 66 S CB 0.053 63.244 63.200 -0.015 0.000 0.780 66 S HN 0.335 nan 8.310 nan 0.000 0.514 67 K N 0.493 120.882 120.400 -0.019 0.000 3.069 67 K HA -0.234 4.086 4.320 0.000 0.000 0.267 67 K C 0.588 177.172 176.600 -0.025 0.000 1.082 67 K CA 0.962 57.235 56.287 -0.024 0.000 0.782 67 K CB -1.649 30.838 32.500 -0.021 0.000 1.230 67 K HN 0.594 nan 8.250 nan 0.000 0.488 68 Q N -0.205 119.579 119.800 -0.027 0.000 2.451 68 Q HA 0.133 4.474 4.340 0.000 0.000 0.206 68 Q C 0.339 176.321 176.000 -0.030 0.000 0.947 68 Q CA 0.483 56.269 55.803 -0.029 0.000 0.937 68 Q CB 0.337 29.054 28.738 -0.034 0.000 1.025 68 Q HN 0.437 nan 8.270 nan 0.000 0.511 69 I N 0.837 121.388 120.570 -0.031 0.000 2.354 69 I HA 0.104 4.275 4.170 0.000 0.000 0.292 69 I C 0.876 176.971 176.117 -0.037 0.000 0.989 69 I CA -0.249 61.032 61.300 -0.031 0.000 1.188 69 I CB 1.550 39.533 38.000 -0.029 0.000 1.342 69 I HN -0.041 nan 8.210 nan 0.000 0.457 70 K N 5.873 126.255 120.400 -0.029 0.000 2.141 70 K HA 0.167 4.488 4.320 0.000 0.000 0.202 70 K C 0.798 177.378 176.600 -0.032 0.000 1.045 70 K CA 0.490 56.760 56.287 -0.028 0.000 0.971 70 K CB 0.537 33.027 32.500 -0.017 0.000 0.795 70 K HN 0.530 nan 8.250 nan 0.000 0.459 71 R N 0.587 121.071 120.500 -0.026 0.000 2.686 71 R HA 0.284 4.624 4.340 0.000 0.000 0.286 71 R C -1.187 175.100 176.300 -0.022 0.000 0.969 71 R CA -0.617 55.467 56.100 -0.027 0.000 0.898 71 R CB 1.325 31.617 30.300 -0.014 0.000 1.183 71 R HN 0.035 nan 8.270 nan 0.000 0.456 72 M N 5.474 125.060 119.600 -0.023 0.000 2.294 72 M HA 0.405 4.885 4.480 0.000 0.000 0.335 72 M C -0.714 175.592 176.300 0.010 0.000 1.079 72 M CA -0.551 54.762 55.300 0.021 0.000 0.982 72 M CB 1.626 34.299 32.600 0.122 0.000 1.651 72 M HN 0.547 nan 8.290 nan 0.000 0.437 73 I N 2.294 122.862 120.570 -0.003 0.000 2.359 73 I HA 0.410 4.580 4.170 0.000 0.000 0.284 73 I C -0.219 175.868 176.117 -0.050 0.000 1.018 73 I CA -0.086 61.201 61.300 -0.021 0.000 1.173 73 I CB 1.172 39.161 38.000 -0.018 0.000 1.326 73 I HN 0.593 nan 8.210 nan 0.000 0.462 74 S N 2.057 117.722 115.700 -0.059 0.000 2.625 74 S HA 0.315 4.785 4.470 0.000 0.000 0.271 74 S C 0.456 175.002 174.600 -0.089 0.000 1.161 74 S CA -0.540 57.597 58.200 -0.105 0.000 0.820 74 S CB 2.071 65.201 63.200 -0.117 0.000 1.137 74 S HN 0.703 nan 8.310 nan 0.000 0.470 75 S N -0.075 115.573 115.700 -0.087 0.000 2.527 75 S HA 0.290 4.760 4.470 0.000 0.000 0.227 75 S C -0.205 174.441 174.600 0.076 0.000 1.059 75 S CA 0.087 58.276 58.200 -0.018 0.000 0.919 75 S CB -0.001 63.206 63.200 0.012 0.000 0.805 75 S HN 0.710 nan 8.310 nan 0.000 0.500 76 Y N 0.574 120.784 120.300 -0.149 0.000 2.401 76 Y HA 0.543 5.093 4.550 0.000 0.000 0.330 76 Y C 0.355 176.079 175.900 -0.293 0.000 1.071 76 Y CA -1.161 56.848 58.100 -0.151 0.000 1.049 76 Y CB 1.577 39.977 38.460 -0.100 0.000 1.239 76 Y HN -0.131 nan 8.280 nan 0.000 0.437 77 V N 4.922 124.319 119.914 -0.862 0.000 2.302 77 V HA 0.127 4.247 4.120 0.000 0.000 0.243 77 V C 1.572 177.152 176.094 -0.857 0.000 1.036 77 V CA 1.979 63.687 62.300 -0.987 0.000 1.020 77 V CB -1.157 30.172 31.823 -0.825 0.000 0.657 77 V HN 1.259 nan 8.190 nan 0.000 0.453 78 G N 0.729 108.836 108.800 -1.154 0.000 2.527 78 G HA2 -0.247 3.713 3.960 0.000 0.000 0.268 78 G HA3 -0.247 3.713 3.960 0.000 0.000 0.268 78 G C -0.093 174.648 174.900 -0.266 0.000 1.175 78 G CA 0.187 44.889 45.100 -0.663 0.000 0.962 78 G HN 0.433 nan 8.290 nan 0.000 0.560 79 E N 2.091 122.222 120.200 -0.115 0.000 2.341 79 E HA 0.284 4.634 4.350 0.000 0.000 0.279 79 E C 0.116 176.693 176.600 -0.038 0.000 1.395 79 E CA -0.308 56.064 56.400 -0.047 0.000 1.648 79 E CB -0.016 29.684 29.700 0.001 0.000 1.524 79 E HN 0.401 nan 8.360 nan 0.000 0.462 80 N N 0.742 119.409 118.700 -0.056 0.000 2.623 80 N HA 0.226 4.966 4.740 0.000 0.000 0.256 80 N C 0.384 175.934 175.510 0.067 0.000 1.045 80 N CA -0.144 52.913 53.050 0.012 0.000 0.863 80 N CB 1.317 39.812 38.487 0.014 0.000 1.182 80 N HN 0.088 nan 8.380 nan 0.000 0.523 81 A N 2.427 125.281 122.820 0.056 0.000 1.933 81 A HA -0.151 4.170 4.320 0.000 0.000 0.218 81 A C 1.838 179.474 177.584 0.086 0.000 1.175 81 A CA 1.508 53.583 52.037 0.062 0.000 0.628 81 A CB -0.251 18.771 19.000 0.037 0.000 0.814 81 A HN 0.662 nan 8.150 nan 0.000 0.444 82 E N -0.617 119.635 120.200 0.086 0.000 2.110 82 E HA -0.176 4.174 4.350 0.000 0.000 0.193 82 E C 1.603 178.265 176.600 0.105 0.000 0.988 82 E CA 1.422 57.868 56.400 0.076 0.000 0.804 82 E CB -0.501 29.236 29.700 0.061 0.000 0.745 82 E HN 0.594 nan 8.360 nan 0.000 0.458 83 F N 1.188 121.142 119.950 0.006 0.000 2.069 83 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 83 F C 2.341 178.180 175.800 0.064 0.000 1.113 83 F CA 2.222 60.229 58.000 0.012 0.000 1.214 83 F CB -0.238 38.743 39.000 -0.031 0.000 0.978 83 F HN 0.115 nan 8.300 nan 0.000 0.474 84 E N 0.148 120.604 120.200 0.427 0.000 2.085 84 E HA -0.290 4.060 4.350 0.000 0.000 0.194 84 E C 2.494 179.194 176.600 0.167 0.000 0.994 84 E CA 1.289 57.893 56.400 0.340 0.000 0.801 84 E CB -0.253 29.568 29.700 0.203 0.000 0.743 84 E HN 0.375 nan 8.360 nan 0.000 0.453 85 R N 0.226 120.780 120.500 0.090 0.000 2.070 85 R HA -0.191 4.149 4.340 0.000 0.000 0.232 85 R C 2.433 178.734 176.300 0.001 0.000 1.138 85 R CA 2.045 58.160 56.100 0.025 0.000 0.936 85 R CB -0.162 30.147 30.300 0.015 0.000 0.839 85 R HN 0.281 nan 8.270 nan 0.000 0.429 86 Q N -0.928 118.863 119.800 -0.015 0.000 2.135 86 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 86 Q C 1.928 177.922 176.000 -0.010 0.000 0.981 86 Q CA 1.819 57.595 55.803 -0.045 0.000 0.856 86 Q CB -0.267 28.410 28.738 -0.102 0.000 0.902 86 Q HN 0.412 nan 8.270 nan 0.000 0.425 87 Y N 1.120 121.317 120.300 -0.172 0.000 2.133 87 Y HA -0.168 4.381 4.550 0.000 0.000 0.287 87 Y C 1.772 177.729 175.900 0.095 0.000 1.134 87 Y CA 1.273 59.322 58.100 -0.086 0.000 1.133 87 Y CB -0.396 38.005 38.460 -0.098 0.000 0.987 87 Y HN -0.000 nan 8.280 nan 0.000 0.502 88 L N -0.253 120.897 121.223 -0.121 0.000 2.141 88 L HA -0.144 4.196 4.340 0.000 0.000 0.209 88 L C 2.626 179.354 176.870 -0.238 0.000 1.094 88 L CA 1.065 55.709 54.840 -0.327 0.000 0.763 88 L CB -0.812 41.095 42.059 -0.253 0.000 0.908 88 L HN 0.307 nan 8.230 nan 0.000 0.437 89 A N -0.503 122.253 122.820 -0.106 0.000 2.066 89 A HA 0.153 4.473 4.320 0.000 0.000 0.218 89 A C 1.819 179.383 177.584 -0.034 0.000 1.157 89 A CA 1.046 53.039 52.037 -0.073 0.000 0.670 89 A CB -0.436 18.537 19.000 -0.046 0.000 0.804 89 A HN 0.530 nan 8.150 nan 0.000 0.453 90 G N -1.139 107.665 108.800 0.007 0.000 2.141 90 G HA2 -0.230 3.730 3.960 0.000 0.000 0.231 90 G HA3 -0.230 3.730 3.960 0.000 0.000 0.231 90 G C 0.435 175.349 174.900 0.023 0.000 0.984 90 G CA 0.593 45.720 45.100 0.045 0.000 0.660 90 G HN 0.562 nan 8.290 nan 0.000 0.525 91 E N -1.326 118.878 120.200 0.007 0.000 2.276 91 E HA 0.328 4.678 4.350 0.000 0.000 0.193 91 E C 0.689 177.279 176.600 -0.018 0.000 0.983 91 E CA 0.327 56.721 56.400 -0.010 0.000 0.861 91 E CB 0.559 30.245 29.700 -0.023 0.000 0.817 91 E HN 0.396 nan 8.360 nan 0.000 0.485 92 L N 1.395 122.611 121.223 -0.012 0.000 2.362 92 L HA 0.302 4.642 4.340 0.000 0.000 0.275 92 L C -1.056 175.826 176.870 0.019 0.000 0.998 92 L CA -0.556 54.252 54.840 -0.052 0.000 0.820 92 L CB 1.837 43.784 42.059 -0.188 0.000 1.270 92 L HN -0.204 nan 8.230 nan 0.000 0.415 93 E N 3.308 123.502 120.200 -0.010 0.000 2.301 93 E HA 0.567 4.917 4.350 0.000 0.000 0.275 93 E C -1.283 175.291 176.600 -0.042 0.000 1.030 93 E CA -0.517 55.893 56.400 0.017 0.000 0.852 93 E CB 1.881 31.582 29.700 0.002 0.000 1.060 93 E HN 0.398 nan 8.360 nan 0.000 0.401 94 V N 3.242 123.130 119.914 -0.043 0.000 2.532 94 V HA 0.102 4.222 4.120 0.000 0.000 0.294 94 V C -0.718 175.332 176.094 -0.073 0.000 1.036 94 V CA -0.729 61.484 62.300 -0.146 0.000 0.876 94 V CB 1.630 33.141 31.823 -0.521 0.000 1.012 94 V HN 0.667 nan 8.190 nan 0.000 0.432 95 E N 5.040 125.221 120.200 -0.032 0.000 1.963 95 E HA 0.359 4.710 4.350 0.000 0.000 0.274 95 E C -0.671 175.918 176.600 -0.019 0.000 1.061 95 E CA -0.338 56.054 56.400 -0.013 0.000 0.847 95 E CB 1.068 30.761 29.700 -0.012 0.000 1.083 95 E HN 0.540 nan 8.360 nan 0.000 0.402 96 L N 3.565 124.790 121.223 0.003 0.000 2.433 96 L HA 0.118 4.458 4.340 0.000 0.000 0.275 96 L C 0.116 176.943 176.870 -0.071 0.000 1.128 96 L CA 0.323 55.162 54.840 -0.002 0.000 0.875 96 L CB 0.168 42.302 42.059 0.124 0.000 1.171 96 L HN 0.380 nan 8.230 nan 0.000 0.463 97 T N 4.139 118.643 114.554 -0.084 0.000 2.824 97 T HA 0.361 4.711 4.350 0.000 0.000 0.282 97 T C -2.501 172.128 174.700 -0.118 0.000 0.993 97 T CA -1.644 60.398 62.100 -0.097 0.000 0.967 97 T CB 1.863 70.697 68.868 -0.057 0.000 0.960 97 T HN 0.210 nan 8.240 nan 0.000 0.441 98 P HA 0.043 nan 4.420 nan 0.000 0.262 98 P C 0.843 178.039 177.300 -0.173 0.000 1.182 98 P CA 0.145 63.144 63.100 -0.167 0.000 0.761 98 P CB 0.601 32.205 31.700 -0.161 0.000 0.795 99 Q N 3.230 122.908 119.800 -0.202 0.000 2.045 99 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 99 Q C 2.130 177.831 176.000 -0.498 0.000 0.991 99 Q CA 2.399 58.091 55.803 -0.184 0.000 0.851 99 Q CB -0.834 27.894 28.738 -0.017 0.000 0.911 99 Q HN 0.679 nan 8.270 nan 0.000 0.418 100 G N -0.847 107.190 108.800 -1.272 0.000 2.422 100 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 100 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 100 G C 1.327 176.061 174.900 -0.277 0.000 1.146 100 G CA 1.246 45.686 45.100 -1.100 0.000 0.769 100 G HN 0.373 nan 8.290 nan 0.000 0.547 101 T N 1.001 115.462 114.554 -0.155 0.000 2.777 101 T HA -0.098 4.252 4.350 0.000 0.000 0.266 101 T C 2.240 176.993 174.700 0.089 0.000 1.040 101 T CA 1.076 63.204 62.100 0.047 0.000 1.141 101 T CB -0.229 68.651 68.868 0.019 0.000 0.868 101 T HN 0.126 nan 8.240 nan 0.000 0.444 102 L N 1.466 122.715 121.223 0.044 0.000 2.042 102 L HA -0.026 4.314 4.340 0.000 0.000 0.210 102 L C 2.560 179.560 176.870 0.216 0.000 1.076 102 L CA 1.941 56.854 54.840 0.121 0.000 0.749 102 L CB -0.970 41.154 42.059 0.109 0.000 0.893 102 L HN 0.235 nan 8.230 nan 0.000 0.432 103 A N -1.178 121.759 122.820 0.195 0.000 1.898 103 A HA -0.196 4.124 4.320 0.000 0.000 0.216 103 A C 2.257 179.841 177.584 -0.000 0.000 1.181 103 A CA 1.557 53.640 52.037 0.077 0.000 0.620 103 A CB -0.586 18.328 19.000 -0.142 0.000 0.819 103 A HN 0.493 nan 8.150 nan 0.000 0.442 104 E N 0.068 120.260 120.200 -0.013 0.000 2.152 104 E HA -0.070 4.280 4.350 0.000 0.000 0.192 104 E C 2.134 178.693 176.600 -0.068 0.000 0.983 104 E CA 1.067 57.377 56.400 -0.150 0.000 0.818 104 E CB -0.190 29.338 29.700 -0.287 0.000 0.758 104 E HN 0.581 nan 8.360 nan 0.000 0.467 105 R N -0.255 120.360 120.500 0.192 0.000 2.092 105 R HA 0.023 4.363 4.340 0.000 0.000 0.231 105 R C 2.412 178.790 176.300 0.129 0.000 1.119 105 R CA 1.365 57.628 56.100 0.272 0.000 0.970 105 R CB -0.300 30.136 30.300 0.226 0.000 0.864 105 R HN 0.255 nan 8.270 nan 0.000 0.440 106 I N 0.337 120.964 120.570 0.096 0.000 2.226 106 I HA -0.283 3.887 4.170 0.000 0.000 0.245 106 I C 2.786 178.912 176.117 0.015 0.000 1.100 106 I CA 1.167 62.507 61.300 0.067 0.000 1.374 106 I CB -0.253 37.809 38.000 0.103 0.000 1.057 106 I HN 0.153 nan 8.210 nan 0.000 0.413 107 R N 1.228 121.712 120.500 -0.027 0.000 2.073 107 R HA -0.195 4.146 4.340 0.000 0.000 0.234 107 R C 2.417 178.682 176.300 -0.059 0.000 1.134 107 R CA 1.709 57.763 56.100 -0.076 0.000 0.952 107 R CB -0.325 29.897 30.300 -0.130 0.000 0.850 107 R HN 0.346 nan 8.270 nan 0.000 0.433 108 A N 0.323 123.109 122.820 -0.055 0.000 1.917 108 A HA -0.144 4.176 4.320 0.000 0.000 0.219 108 A C 2.336 179.940 177.584 0.032 0.000 1.182 108 A CA 1.936 53.970 52.037 -0.006 0.000 0.633 108 A CB -1.305 17.754 19.000 0.099 0.000 0.819 108 A HN 0.609 nan 8.150 nan 0.000 0.448 109 G N -1.281 107.545 108.800 0.043 0.000 2.470 109 G HA2 0.111 4.071 3.960 0.000 0.000 0.220 109 G HA3 0.111 4.071 3.960 0.000 0.000 0.220 109 G C 1.273 176.194 174.900 0.033 0.000 1.121 109 G CA 1.199 46.325 45.100 0.042 0.000 0.766 109 G HN 0.769 nan 8.290 nan 0.000 0.553 110 G N -0.253 108.557 108.800 0.017 0.000 2.796 110 G HA2 0.345 4.306 3.960 0.000 0.000 0.210 110 G HA3 0.345 4.306 3.960 0.000 0.000 0.210 110 G C 1.295 176.222 174.900 0.046 0.000 1.146 110 G CA 0.951 46.067 45.100 0.026 0.000 0.779 110 G HN 0.539 nan 8.290 nan 0.000 0.535 111 A N -0.182 122.651 122.820 0.022 0.000 2.423 111 A HA 0.529 4.849 4.320 0.000 0.000 0.246 111 A C 1.748 179.348 177.584 0.026 0.000 1.278 111 A CA 0.928 52.979 52.037 0.024 0.000 0.903 111 A CB -0.355 18.638 19.000 -0.012 0.000 0.997 111 A HN 1.381 nan 8.150 nan 0.000 0.510 112 G N -1.071 107.749 108.800 0.034 0.000 2.153 112 G HA2 -0.194 3.766 3.960 0.000 0.000 0.252 112 G HA3 -0.194 3.766 3.960 0.000 0.000 0.252 112 G C 0.075 174.993 174.900 0.031 0.000 0.994 112 G CA 0.323 45.443 45.100 0.032 0.000 0.698 112 G HN 0.852 nan 8.290 nan 0.000 0.521 113 V N 1.760 121.695 119.914 0.035 0.000 2.350 113 V HA 0.374 4.494 4.120 0.000 0.000 0.276 113 V C -0.168 175.970 176.094 0.074 0.000 1.028 113 V CA -0.690 61.641 62.300 0.051 0.000 0.860 113 V CB 1.720 33.570 31.823 0.045 0.000 0.990 113 V HN 0.165 nan 8.190 nan 0.000 0.453 114 P HA 0.158 nan 4.420 nan 0.000 0.224 114 P C 0.211 177.537 177.300 0.043 0.000 1.157 114 P CA 0.765 63.893 63.100 0.046 0.000 0.799 114 P CB 0.858 32.574 31.700 0.025 0.000 0.809 115 A N -0.880 121.973 122.820 0.054 0.000 2.612 115 A HA 0.682 5.002 4.320 0.000 0.000 0.293 115 A C -1.484 176.132 177.584 0.052 0.000 1.075 115 A CA -0.623 51.394 52.037 -0.032 0.000 0.680 115 A CB 0.652 19.561 19.000 -0.152 0.000 1.279 115 A HN 0.119 nan 8.150 nan 0.000 0.411 116 F N -1.924 117.913 119.950 -0.188 0.000 2.741 116 F HA 0.826 5.353 4.527 0.000 0.000 0.313 116 F C -1.827 173.810 175.800 -0.272 0.000 1.153 116 F CA -1.344 56.556 58.000 -0.167 0.000 0.931 116 F CB 0.744 39.699 39.000 -0.076 0.000 1.335 116 F HN 0.502 nan 8.300 nan 0.000 0.460 117 Y N 0.073 120.437 120.300 0.108 0.000 2.420 117 Y HA 0.687 5.237 4.550 0.000 0.000 0.334 117 Y C 0.279 176.315 175.900 0.226 0.000 1.094 117 Y CA -0.600 57.531 58.100 0.052 0.000 1.126 117 Y CB 2.182 40.619 38.460 -0.039 0.000 1.217 117 Y HN 0.897 nan 8.280 nan 0.000 0.462 118 T N -0.328 114.501 114.554 0.458 0.000 2.932 118 T HA 0.259 4.610 4.350 0.000 0.000 0.318 118 T C 0.360 175.351 174.700 0.485 0.000 1.265 118 T CA -0.194 62.201 62.100 0.492 0.000 1.036 118 T CB 0.865 69.957 68.868 0.374 0.000 1.209 118 T HN 0.656 nan 8.240 nan 0.000 0.484 119 S N 1.520 117.438 115.700 0.363 0.000 2.528 119 S HA 0.119 4.589 4.470 0.000 0.000 0.219 119 S C 0.856 175.518 174.600 0.104 0.000 0.985 119 S CA 0.020 58.239 58.200 0.032 0.000 0.914 119 S CB -0.395 62.651 63.200 -0.257 0.000 0.776 119 S HN 0.754 nan 8.310 nan 0.000 0.526 120 T N 2.809 117.441 114.554 0.130 0.000 2.831 120 T HA 0.443 4.793 4.350 0.000 0.000 0.291 120 T C 1.329 176.068 174.700 0.065 0.000 0.981 120 T CA 0.888 63.038 62.100 0.084 0.000 1.174 120 T CB 0.175 69.082 68.868 0.066 0.000 0.929 120 T HN 0.895 nan 8.240 nan 0.000 0.532 121 G N 2.739 111.561 108.800 0.037 0.000 2.175 121 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 121 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 121 G C 0.011 174.941 174.900 0.050 0.000 0.982 121 G CA -0.100 45.000 45.100 0.000 0.000 0.641 121 G HN 0.814 nan 8.290 nan 0.000 0.527 122 Y N 1.202 121.497 120.300 -0.009 0.000 2.511 122 Y HA 0.364 4.914 4.550 0.000 0.000 0.332 122 Y C 1.487 177.380 175.900 -0.012 0.000 1.177 122 Y CA 1.107 59.204 58.100 -0.006 0.000 1.422 122 Y CB 0.834 39.286 38.460 -0.013 0.000 1.271 122 Y HN 1.411 nan 8.280 nan 0.000 0.550 123 G N 3.244 111.540 108.800 -0.841 0.000 2.153 123 G HA2 -0.263 3.697 3.960 0.000 0.000 0.252 123 G HA3 -0.263 3.697 3.960 0.000 0.000 0.252 123 G C 0.091 174.862 174.900 -0.215 0.000 0.994 123 G CA 0.646 45.401 45.100 -0.574 0.000 0.698 123 G HN 1.213 nan 8.290 nan 0.000 0.521 124 T N -3.481 110.991 114.554 -0.137 0.000 2.773 124 T HA 0.699 5.049 4.350 0.000 0.000 0.278 124 T C 1.483 176.187 174.700 0.007 0.000 1.011 124 T CA -0.237 61.853 62.100 -0.017 0.000 1.014 124 T CB 1.237 70.104 68.868 -0.001 0.000 1.293 124 T HN 0.226 nan 8.240 nan 0.000 0.554 125 L N 0.766 122.050 121.223 0.102 0.000 2.265 125 L HA -0.042 4.298 4.340 0.000 0.000 0.215 125 L C 2.744 179.645 176.870 0.053 0.000 1.117 125 L CA 0.629 55.538 54.840 0.116 0.000 0.782 125 L CB -0.667 41.550 42.059 0.263 0.000 0.914 125 L HN 0.549 nan 8.230 nan 0.000 0.441 126 V N -0.321 119.590 119.914 -0.005 0.000 2.295 126 V HA -0.303 3.817 4.120 0.000 0.000 0.246 126 V C 2.493 178.579 176.094 -0.013 0.000 1.049 126 V CA 1.983 64.261 62.300 -0.036 0.000 1.024 126 V CB -0.521 31.248 31.823 -0.089 0.000 0.648 126 V HN 0.547 nan 8.190 nan 0.000 0.447 127 Q N 0.074 119.867 119.800 -0.012 0.000 2.062 127 Q HA -0.173 4.167 4.340 0.000 0.000 0.196 127 Q C 2.098 178.095 176.000 -0.005 0.000 0.967 127 Q CA 1.653 57.460 55.803 0.006 0.000 0.832 127 Q CB -0.058 28.679 28.738 -0.002 0.000 0.899 127 Q HN 0.703 nan 8.270 nan 0.000 0.442 128 E N -0.132 120.052 120.200 -0.026 0.000 2.435 128 E HA 0.120 4.471 4.350 0.000 0.000 0.195 128 E C 0.683 177.284 176.600 0.002 0.000 1.029 128 E CA 0.433 56.821 56.400 -0.021 0.000 0.865 128 E CB 0.279 29.956 29.700 -0.039 0.000 0.833 128 E HN 0.504 nan 8.360 nan 0.000 0.510 129 G N -0.272 108.536 108.800 0.014 0.000 2.796 129 G HA2 -0.085 3.875 3.960 0.000 0.000 0.571 129 G HA3 -0.085 3.875 3.960 0.000 0.000 0.571 129 G C 0.577 175.497 174.900 0.033 0.000 1.370 129 G CA -0.385 44.727 45.100 0.021 0.000 0.856 129 G HN 0.558 nan 8.290 nan 0.000 0.538 130 G N -1.898 106.921 108.800 0.031 0.000 2.157 130 G HA2 0.095 4.055 3.960 0.000 0.000 0.239 130 G HA3 0.095 4.055 3.960 0.000 0.000 0.239 130 G C 0.780 175.712 174.900 0.055 0.000 0.982 130 G CA 1.494 46.613 45.100 0.032 0.000 0.650 130 G HN 2.299 nan 8.290 nan 0.000 0.527 131 S N 1.682 117.434 115.700 0.086 0.000 2.510 131 S HA 0.529 4.999 4.470 0.000 0.000 0.279 131 S C -2.009 172.637 174.600 0.077 0.000 1.284 131 S CA -0.846 57.442 58.200 0.146 0.000 1.059 131 S CB 0.772 64.095 63.200 0.205 0.000 0.901 131 S HN 0.168 nan 8.310 nan 0.000 0.491 132 P HA 0.156 nan 4.420 nan 0.000 0.265 132 P C 0.258 177.561 177.300 0.006 0.000 1.222 132 P CA 0.134 63.159 63.100 -0.125 0.000 0.767 132 P CB 0.276 31.736 31.700 -0.399 0.000 0.801 133 I N 2.077 122.629 120.570 -0.029 0.000 2.628 133 I HA 0.063 4.233 4.170 0.000 0.000 0.255 133 I C 1.178 177.331 176.117 0.061 0.000 1.119 133 I CA 0.867 62.191 61.300 0.039 0.000 1.448 133 I CB 0.125 38.130 38.000 0.008 0.000 1.133 133 I HN 0.262 nan 8.210 nan 0.000 0.438 134 K N 0.045 120.404 120.400 -0.068 0.000 2.464 134 K HA 0.392 4.713 4.320 0.000 0.000 0.253 134 K C -1.722 174.748 176.600 -0.218 0.000 0.933 134 K CA -0.571 55.676 56.287 -0.065 0.000 0.801 134 K CB 2.000 34.492 32.500 -0.014 0.000 1.271 134 K HN -0.247 nan 8.250 nan 0.000 0.430 135 Y N 1.297 121.563 120.300 -0.056 0.000 2.387 135 Y HA 0.305 4.855 4.550 0.000 0.000 0.330 135 Y C 0.725 176.586 175.900 -0.064 0.000 1.133 135 Y CA -0.584 57.458 58.100 -0.096 0.000 1.152 135 Y CB 1.202 39.550 38.460 -0.187 0.000 1.215 135 Y HN 0.550 nan 8.280 nan 0.000 0.466 136 N N 1.442 120.223 118.700 0.136 0.000 2.424 136 N HA 0.096 4.837 4.740 0.000 0.000 0.257 136 N C 0.707 176.239 175.510 0.036 0.000 1.250 136 N CA -0.138 52.948 53.050 0.061 0.000 0.946 136 N CB 0.858 39.369 38.487 0.040 0.000 1.175 136 N HN 0.614 nan 8.380 nan 0.000 0.477 137 K N 0.278 120.683 120.400 0.009 0.000 2.147 137 K HA -0.145 4.175 4.320 0.000 0.000 0.205 137 K C 1.104 177.686 176.600 -0.030 0.000 1.049 137 K CA 1.249 57.528 56.287 -0.014 0.000 0.936 137 K CB 0.041 32.534 32.500 -0.013 0.000 0.722 137 K HN 0.579 nan 8.250 nan 0.000 0.446 138 D N -0.851 119.537 120.400 -0.021 0.000 2.117 138 D HA -0.110 4.530 4.640 0.000 0.000 0.198 138 D C 1.413 177.682 176.300 -0.052 0.000 0.982 138 D CA 1.833 55.815 54.000 -0.031 0.000 0.828 138 D CB -0.099 40.690 40.800 -0.018 0.000 0.967 138 D HN 0.308 nan 8.370 nan 0.000 0.464 139 G N -0.429 108.344 108.800 -0.045 0.000 2.977 139 G HA2 -0.124 3.836 3.960 0.000 0.000 0.211 139 G HA3 -0.124 3.836 3.960 0.000 0.000 0.211 139 G C 0.333 175.240 174.900 0.010 0.000 0.994 139 G CA 0.328 45.374 45.100 -0.091 0.000 0.795 139 G HN 0.721 nan 8.290 nan 0.000 0.518 140 S N 0.299 116.032 115.700 0.056 0.000 2.608 140 S HA 0.660 5.130 4.470 0.000 0.000 0.261 140 S C 0.409 175.109 174.600 0.167 0.000 1.314 140 S CA -0.432 57.824 58.200 0.093 0.000 0.992 140 S CB 1.114 64.339 63.200 0.043 0.000 0.935 140 S HN 0.496 nan 8.310 nan 0.000 0.564 141 I N 1.989 122.618 120.570 0.099 0.000 2.322 141 I HA 0.288 4.458 4.170 0.000 0.000 0.292 141 I C 1.259 177.362 176.117 -0.025 0.000 1.060 141 I CA -0.506 60.789 61.300 -0.009 0.000 1.309 141 I CB 0.742 38.700 38.000 -0.070 0.000 1.415 141 I HN 0.895 nan 8.210 nan 0.000 0.492 142 A N 7.765 130.563 122.820 -0.037 0.000 1.855 142 A HA 0.205 4.525 4.320 0.000 0.000 0.213 142 A C 0.966 178.529 177.584 -0.034 0.000 1.195 142 A CA 1.054 53.079 52.037 -0.021 0.000 0.610 142 A CB 0.001 18.997 19.000 -0.007 0.000 0.837 142 A HN 0.638 nan 8.150 nan 0.000 0.444 143 I N -0.725 119.810 120.570 -0.058 0.000 2.465 143 I HA 0.582 4.752 4.170 0.000 0.000 0.291 143 I C -0.136 175.944 176.117 -0.062 0.000 1.014 143 I CA -0.640 60.634 61.300 -0.045 0.000 1.093 143 I CB 2.040 40.024 38.000 -0.028 0.000 1.267 143 I HN 0.239 nan 8.210 nan 0.000 0.431 144 A N 3.864 126.662 122.820 -0.038 0.000 2.330 144 A HA 0.755 5.075 4.320 0.000 0.000 0.329 144 A C -0.046 177.534 177.584 -0.007 0.000 1.135 144 A CA -0.574 51.446 52.037 -0.028 0.000 0.817 144 A CB 1.452 20.440 19.000 -0.020 0.000 1.269 144 A HN 0.753 nan 8.150 nan 0.000 0.469 145 S N 1.143 116.847 115.700 0.008 0.000 2.564 145 S HA 0.350 4.820 4.470 0.000 0.000 0.278 145 S C -0.153 174.452 174.600 0.008 0.000 1.333 145 S CA -0.307 57.900 58.200 0.011 0.000 1.048 145 S CB 0.301 63.516 63.200 0.025 0.000 0.900 145 S HN 0.589 nan 8.310 nan 0.000 0.505 146 K N 2.305 122.706 120.400 0.003 0.000 2.154 146 K HA 0.406 4.726 4.320 0.000 0.000 0.264 146 K C -2.483 174.118 176.600 0.003 0.000 1.008 146 K CA -1.874 54.414 56.287 0.002 0.000 0.937 146 K CB 0.128 32.627 32.500 -0.002 0.000 1.002 146 K HN 0.463 nan 8.250 nan 0.000 0.469 147 P HA 0.107 nan 4.420 nan 0.000 0.272 147 P C -0.814 176.492 177.300 0.010 0.000 1.230 147 P CA -0.249 62.857 63.100 0.010 0.000 0.788 147 P CB 0.597 32.305 31.700 0.014 0.000 0.949 148 R N 1.434 121.945 120.500 0.018 0.000 2.474 148 R HA 0.297 4.637 4.340 0.000 0.000 0.295 148 R C 0.112 176.449 176.300 0.061 0.000 0.980 148 R CA -0.645 55.466 56.100 0.020 0.000 0.934 148 R CB 0.586 30.894 30.300 0.012 0.000 1.101 148 R HN 0.544 nan 8.270 nan 0.000 0.469 149 E N 1.323 121.559 120.200 0.061 0.000 2.415 149 E HA 0.089 4.439 4.350 0.000 0.000 0.263 149 E C -0.273 176.448 176.600 0.201 0.000 0.995 149 E CA -0.024 56.444 56.400 0.112 0.000 0.915 149 E CB 0.909 30.672 29.700 0.104 0.000 0.951 149 E HN 0.130 nan 8.360 nan 0.000 0.449 150 V N 3.837 123.880 119.914 0.215 0.000 2.539 150 V HA 0.466 4.586 4.120 0.000 0.000 0.292 150 V C 0.125 176.362 176.094 0.239 0.000 1.045 150 V CA -0.453 62.016 62.300 0.281 0.000 0.945 150 V CB 1.482 33.485 31.823 0.301 0.000 0.993 150 V HN 0.638 nan 8.190 nan 0.000 0.464 151 R N 2.415 123.048 120.500 0.221 0.000 2.626 151 R HA 0.402 4.742 4.340 0.000 0.000 0.274 151 R C -1.030 175.187 176.300 -0.138 0.000 1.031 151 R CA -0.597 55.483 56.100 -0.034 0.000 0.898 151 R CB 1.924 32.091 30.300 -0.222 0.000 1.222 151 R HN 0.832 nan 8.270 nan 0.000 0.455 152 E N 3.927 123.920 120.200 -0.347 0.000 2.200 152 E HA 0.264 4.615 4.350 0.000 0.000 0.283 152 E C -1.487 174.790 176.600 -0.539 0.000 1.015 152 E CA -0.381 55.784 56.400 -0.392 0.000 0.819 152 E CB 0.700 30.124 29.700 -0.459 0.000 1.081 152 E HN 0.356 nan 8.360 nan 0.000 0.397 153 F N 3.407 123.342 119.950 -0.025 0.000 2.507 153 F HA 0.280 4.807 4.527 0.000 0.000 0.328 153 F C 0.208 176.016 175.800 0.013 0.000 1.136 153 F CA -0.965 56.979 58.000 -0.094 0.000 0.930 153 F CB 1.496 40.292 39.000 -0.339 0.000 1.166 153 F HN 0.498 nan 8.300 nan 0.000 0.436 154 N N 2.446 121.216 118.700 0.117 0.000 2.725 154 N HA -0.203 4.537 4.740 0.000 0.000 0.251 154 N C 0.958 176.496 175.510 0.047 0.000 1.031 154 N CA 1.145 54.240 53.050 0.074 0.000 0.720 154 N CB -0.985 37.557 38.487 0.092 0.000 0.930 154 N HN 1.195 nan 8.380 nan 0.000 0.543 155 G N -0.663 108.126 108.800 -0.019 0.000 2.153 155 G HA2 -0.337 3.623 3.960 0.000 0.000 0.252 155 G HA3 -0.337 3.623 3.960 0.000 0.000 0.252 155 G C -0.231 174.612 174.900 -0.095 0.000 0.994 155 G CA 0.890 45.954 45.100 -0.061 0.000 0.698 155 G HN 0.730 nan 8.290 nan 0.000 0.521 156 Q N -0.590 119.150 119.800 -0.101 0.000 2.379 156 Q HA 0.471 4.812 4.340 0.000 0.000 0.278 156 Q C -0.985 174.791 176.000 -0.373 0.000 1.068 156 Q CA -0.920 54.760 55.803 -0.205 0.000 0.816 156 Q CB 1.364 30.024 28.738 -0.129 0.000 1.387 156 Q HN 0.430 nan 8.270 nan 0.000 0.413 157 H N 2.567 121.323 119.070 -0.523 0.000 2.527 157 H HA 0.388 4.944 4.556 0.000 0.000 0.321 157 H C -0.978 173.843 175.328 -0.844 0.000 1.087 157 H CA 0.283 55.936 56.048 -0.660 0.000 1.337 157 H CB 0.487 29.536 29.762 -1.187 0.000 1.440 157 H HN 0.399 nan 8.280 nan 0.000 0.490 158 F N 1.950 121.866 119.950 -0.057 0.000 2.603 158 F HA 0.405 4.932 4.527 0.000 0.000 0.317 158 F C 0.431 176.394 175.800 0.270 0.000 1.066 158 F CA -1.090 56.989 58.000 0.132 0.000 0.941 158 F CB 1.645 40.795 39.000 0.250 0.000 1.291 158 F HN 0.349 nan 8.300 nan 0.000 0.472 159 I N 0.603 121.461 120.570 0.480 0.000 2.603 159 I HA 0.665 4.835 4.170 0.000 0.000 0.300 159 I C -1.448 174.772 176.117 0.173 0.000 1.017 159 I CA -1.204 60.303 61.300 0.344 0.000 1.098 159 I CB 1.967 40.095 38.000 0.214 0.000 1.279 159 I HN 0.423 nan 8.210 nan 0.000 0.437 160 L N 4.661 125.857 121.223 -0.046 0.000 2.281 160 L HA 0.456 4.796 4.340 0.000 0.000 0.285 160 L C -0.320 176.301 176.870 -0.415 0.000 1.074 160 L CA 0.602 55.141 54.840 -0.503 0.000 0.817 160 L CB 0.300 42.070 42.059 -0.483 0.000 1.168 160 L HN 0.600 nan 8.230 nan 0.000 0.434 161 E N 4.447 124.243 120.200 -0.672 0.000 2.212 161 E HA 0.386 4.736 4.350 0.000 0.000 0.268 161 E C -0.948 175.299 176.600 -0.587 0.000 0.902 161 E CA -0.553 55.474 56.400 -0.622 0.000 0.779 161 E CB 1.863 31.099 29.700 -0.773 0.000 1.172 161 E HN 0.592 nan 8.360 nan 0.000 0.409 162 E N 0.606 120.639 120.200 -0.277 0.000 2.222 162 E HA 0.526 4.876 4.350 0.000 0.000 0.272 162 E C -0.461 176.133 176.600 -0.010 0.000 0.982 162 E CA -0.844 55.478 56.400 -0.129 0.000 0.842 162 E CB 1.737 31.388 29.700 -0.081 0.000 1.144 162 E HN 0.527 nan 8.360 nan 0.000 0.397 163 A N 2.600 125.453 122.820 0.056 0.000 2.520 163 A HA 0.170 4.490 4.320 0.000 0.000 0.235 163 A C -0.077 177.545 177.584 0.063 0.000 1.065 163 A CA 0.272 52.369 52.037 0.100 0.000 0.764 163 A CB 0.022 19.073 19.000 0.084 0.000 1.002 163 A HN 0.535 nan 8.150 nan 0.000 0.502 164 I N 1.582 122.195 120.570 0.072 0.000 2.362 164 I HA 0.444 4.614 4.170 0.000 0.000 0.289 164 I C 0.402 176.548 176.117 0.049 0.000 0.994 164 I CA -0.153 61.178 61.300 0.053 0.000 1.158 164 I CB 1.456 39.491 38.000 0.058 0.000 1.315 164 I HN 0.755 nan 8.210 nan 0.000 0.451 165 R N 3.736 124.261 120.500 0.041 0.000 2.686 165 R HA 0.693 5.033 4.340 0.000 0.000 0.283 165 R C -0.540 175.783 176.300 0.039 0.000 0.978 165 R CA -0.576 55.547 56.100 0.038 0.000 0.897 165 R CB 2.191 32.511 30.300 0.034 0.000 1.192 165 R HN 0.765 nan 8.270 nan 0.000 0.457 166 G N 0.733 109.558 108.800 0.041 0.000 2.434 166 G HA2 0.145 4.105 3.960 0.000 0.000 0.330 166 G HA3 0.145 4.105 3.960 0.000 0.000 0.330 166 G C -0.125 174.798 174.900 0.038 0.000 1.155 166 G CA -0.491 44.641 45.100 0.054 0.000 0.917 166 G HN 0.683 nan 8.290 nan 0.000 0.493 167 D N -0.385 120.061 120.400 0.077 0.000 2.149 167 D HA 0.024 4.664 4.640 0.000 0.000 0.201 167 D C -0.054 176.168 176.300 -0.130 0.000 0.972 167 D CA 1.311 55.334 54.000 0.039 0.000 0.835 167 D CB 0.167 41.093 40.800 0.211 0.000 0.966 167 D HN 0.202 nan 8.370 nan 0.000 0.476 168 F N -0.542 119.427 119.950 0.031 0.000 2.599 168 F HA 0.567 5.094 4.527 0.000 0.000 0.311 168 F C -0.428 175.385 175.800 0.022 0.000 1.076 168 F CA -1.249 56.768 58.000 0.029 0.000 0.937 168 F CB 1.997 41.005 39.000 0.014 0.000 1.282 168 F HN -0.299 nan 8.300 nan 0.000 0.460 169 A N 2.894 125.828 122.820 0.191 0.000 2.343 169 A HA 0.820 5.140 4.320 0.000 0.000 0.308 169 A C -1.578 176.077 177.584 0.117 0.000 1.092 169 A CA -0.584 51.524 52.037 0.119 0.000 0.751 169 A CB 0.849 19.885 19.000 0.059 0.000 1.203 169 A HN 0.725 nan 8.150 nan 0.000 0.452 170 L N 3.224 124.502 121.223 0.093 0.000 2.280 170 L HA 0.598 4.938 4.340 0.000 0.000 0.287 170 L C -0.869 176.049 176.870 0.080 0.000 1.023 170 L CA -0.751 54.132 54.840 0.071 0.000 0.819 170 L CB 1.343 43.426 42.059 0.040 0.000 1.212 170 L HN 0.416 nan 8.230 nan 0.000 0.420 171 V N 2.806 122.776 119.914 0.093 0.000 2.656 171 V HA 0.439 4.560 4.120 0.000 0.000 0.307 171 V C -0.299 175.888 176.094 0.156 0.000 1.051 171 V CA -0.835 61.546 62.300 0.135 0.000 0.893 171 V CB 2.377 34.286 31.823 0.144 0.000 0.999 171 V HN 0.590 nan 8.190 nan 0.000 0.426 172 K N 3.358 123.879 120.400 0.203 0.000 2.182 172 K HA 0.890 5.211 4.320 0.000 0.000 0.262 172 K C -0.637 176.126 176.600 0.271 0.000 0.957 172 K CA 0.010 56.424 56.287 0.212 0.000 0.842 172 K CB 1.669 34.291 32.500 0.202 0.000 1.099 172 K HN 0.969 nan 8.250 nan 0.000 0.438 173 A N 3.166 126.069 122.820 0.137 0.000 2.566 173 A HA 0.464 4.784 4.320 0.000 0.000 0.292 173 A C -0.670 176.940 177.584 0.044 0.000 1.112 173 A CA -0.799 51.220 52.037 -0.030 0.000 0.707 173 A CB 0.233 18.975 19.000 -0.430 0.000 1.302 173 A HN 0.905 nan 8.150 nan 0.000 0.409 174 W N 1.085 122.273 121.300 -0.188 0.000 2.463 174 W HA 0.258 4.918 4.660 0.000 0.000 0.316 174 W C 0.139 176.609 176.519 -0.081 0.000 1.170 174 W CA 1.318 58.593 57.345 -0.118 0.000 1.355 174 W CB 0.009 29.429 29.460 -0.066 0.000 1.159 174 W HN 0.545 nan 8.180 nan 0.000 0.487 175 K N -0.306 119.997 120.400 -0.162 0.000 2.385 175 K HA 0.634 4.954 4.320 0.000 0.000 0.248 175 K C -1.225 175.387 176.600 0.020 0.000 0.955 175 K CA -0.741 55.429 56.287 -0.194 0.000 0.816 175 K CB 2.213 34.490 32.500 -0.371 0.000 1.250 175 K HN -0.118 nan 8.250 nan 0.000 0.434 176 A N 1.717 124.592 122.820 0.092 0.000 2.414 176 A HA 0.461 4.781 4.320 0.000 0.000 0.306 176 A C -1.178 176.502 177.584 0.161 0.000 1.054 176 A CA -0.821 51.324 52.037 0.181 0.000 0.724 176 A CB 1.033 20.099 19.000 0.110 0.000 1.267 176 A HN 0.811 nan 8.150 nan 0.000 0.418 177 D N 0.385 120.915 120.400 0.215 0.000 2.423 177 D HA 0.148 4.788 4.640 0.000 0.000 0.255 177 D C 0.594 176.984 176.300 0.150 0.000 1.174 177 D CA -0.336 53.665 54.000 0.002 0.000 1.008 177 D CB 0.560 41.290 40.800 -0.117 0.000 1.101 177 D HN 0.483 nan 8.370 nan 0.000 0.516 178 Q N -1.008 118.818 119.800 0.043 0.000 2.482 178 Q HA 0.046 4.386 4.340 0.000 0.000 0.209 178 Q C 1.418 177.524 176.000 0.176 0.000 0.961 178 Q CA 0.493 56.302 55.803 0.009 0.000 0.945 178 Q CB -0.062 28.551 28.738 -0.209 0.000 1.012 178 Q HN 0.629 nan 8.270 nan 0.000 0.515 179 A N -0.809 122.124 122.820 0.187 0.000 2.072 179 A HA 0.204 4.524 4.320 0.000 0.000 0.216 179 A C 1.509 179.238 177.584 0.243 0.000 1.156 179 A CA 1.106 53.258 52.037 0.192 0.000 0.701 179 A CB 0.030 19.096 19.000 0.110 0.000 0.816 179 A HN 0.476 nan 8.150 nan 0.000 0.458 180 G N -1.196 107.766 108.800 0.270 0.000 2.192 180 G HA2 -0.186 3.774 3.960 0.000 0.000 0.193 180 G HA3 -0.186 3.774 3.960 0.000 0.000 0.193 180 G C -0.099 174.853 174.900 0.088 0.000 0.999 180 G CA -0.053 45.115 45.100 0.113 0.000 0.659 180 G HN 0.412 nan 8.290 nan 0.000 0.503 181 N N 0.150 118.934 118.700 0.140 0.000 2.479 181 N HA 0.474 5.214 4.740 0.000 0.000 0.257 181 N C -0.077 175.476 175.510 0.071 0.000 1.232 181 N CA 0.474 53.589 53.050 0.108 0.000 0.920 181 N CB 1.891 40.477 38.487 0.165 0.000 1.105 181 N HN 0.201 nan 8.380 nan 0.000 0.444 182 V N 0.106 119.946 119.914 -0.125 0.000 3.007 182 V HA 0.564 4.685 4.120 0.000 0.000 0.311 182 V C 0.083 175.838 176.094 -0.564 0.000 1.120 182 V CA -0.706 61.423 62.300 -0.283 0.000 0.980 182 V CB 2.217 33.889 31.823 -0.251 0.000 1.033 182 V HN 0.925 nan 8.190 nan 0.000 0.429 183 T N -0.011 114.140 114.554 -0.671 0.000 2.901 183 T HA 0.850 5.200 4.350 0.000 0.000 0.293 183 T C -1.184 173.279 174.700 -0.395 0.000 1.084 183 T CA -0.577 61.172 62.100 -0.584 0.000 1.008 183 T CB 1.949 70.370 68.868 -0.746 0.000 1.170 183 T HN 0.202 nan 8.240 nan 0.000 0.509 184 F N -0.279 119.938 119.950 0.444 0.000 2.577 184 F HA 0.723 5.250 4.527 0.000 0.000 0.318 184 F C 0.378 176.328 175.800 0.250 0.000 1.065 184 F CA -1.240 56.938 58.000 0.298 0.000 0.929 184 F CB 2.208 41.286 39.000 0.130 0.000 1.237 184 F HN 0.591 nan 8.300 nan 0.000 0.468 185 R N 2.500 123.103 120.500 0.172 0.000 2.343 185 R HA 0.451 4.791 4.340 0.000 0.000 0.320 185 R C -0.195 175.862 176.300 -0.405 0.000 0.956 185 R CA -0.267 55.665 56.100 -0.280 0.000 0.836 185 R CB 0.613 30.392 30.300 -0.868 0.000 1.151 185 R HN 0.797 nan 8.270 nan 0.000 0.450 186 K N 0.718 120.726 120.400 -0.653 0.000 1.939 186 K HA -0.284 4.036 4.320 0.000 0.000 0.165 186 K C 0.619 176.637 176.600 -0.970 0.000 1.508 186 K CA 1.720 57.178 56.287 -1.382 0.000 0.525 186 K CB -1.456 30.474 32.500 -0.951 0.000 0.615 186 K HN 0.748 nan 8.250 nan 0.000 0.888 187 S N 0.468 115.779 115.700 -0.648 0.000 2.650 187 S HA 0.211 4.681 4.470 0.000 0.000 0.219 187 S C 1.488 175.971 174.600 -0.195 0.000 0.960 187 S CA 0.608 58.620 58.200 -0.313 0.000 0.925 187 S CB 0.348 63.442 63.200 -0.177 0.000 0.775 187 S HN 0.606 nan 8.310 nan 0.000 0.525 188 A N 1.585 124.302 122.820 -0.171 0.000 2.239 188 A HA 0.148 4.468 4.320 0.000 0.000 0.209 188 A C 2.162 179.741 177.584 -0.007 0.000 1.171 188 A CA 0.566 52.580 52.037 -0.038 0.000 0.768 188 A CB -0.537 18.452 19.000 -0.018 0.000 0.790 188 A HN 0.583 nan 8.150 nan 0.000 0.478 189 R N 0.638 121.056 120.500 -0.137 0.000 2.055 189 R HA -0.177 4.164 4.340 0.000 0.000 0.228 189 R C 1.708 177.800 176.300 -0.348 0.000 1.143 189 R CA 1.667 57.534 56.100 -0.388 0.000 0.945 189 R CB -0.455 29.569 30.300 -0.460 0.000 0.841 189 R HN 0.706 nan 8.270 nan 0.000 0.429 190 N N -0.606 117.945 118.700 -0.248 0.000 1.109 190 N HA -0.354 4.386 4.740 0.000 0.000 0.142 190 N C 0.898 176.290 175.510 -0.198 0.000 0.434 190 N CA 2.623 55.571 53.050 -0.169 0.000 0.976 190 N CB -1.472 37.055 38.487 0.066 0.000 1.494 190 N HN 0.230 nan 8.380 nan 0.000 0.474 191 F N 0.228 120.149 119.950 -0.047 0.000 2.789 191 F HA 0.273 4.800 4.527 0.000 0.000 0.300 191 F C 2.072 177.826 175.800 -0.077 0.000 1.132 191 F CA 0.008 57.988 58.000 -0.033 0.000 1.404 191 F CB -0.222 38.798 39.000 0.035 0.000 1.114 191 F HN 0.266 nan 8.300 nan 0.000 0.584 192 N N 0.547 119.260 118.700 0.022 0.000 2.166 192 N HA -0.184 4.556 4.740 0.000 0.000 0.186 192 N C 2.062 177.513 175.510 -0.099 0.000 1.019 192 N CA 1.107 54.160 53.050 0.005 0.000 0.856 192 N CB -0.319 38.216 38.487 0.080 0.000 0.993 192 N HN 0.348 nan 8.380 nan 0.000 0.426 193 L N 2.036 123.037 121.223 -0.370 0.000 1.973 193 L HA -0.046 4.294 4.340 0.000 0.000 0.208 193 L C -0.763 176.001 176.870 -0.178 0.000 1.073 193 L CA 1.502 56.158 54.840 -0.307 0.000 0.746 193 L CB -1.212 40.581 42.059 -0.443 0.000 0.891 193 L HN 0.066 nan 8.230 nan 0.000 0.433 194 P HA -0.218 nan 4.420 nan 0.000 0.215 194 P C 1.838 179.087 177.300 -0.084 0.000 1.153 194 P CA 1.889 64.905 63.100 -0.140 0.000 0.853 194 P CB -0.174 31.456 31.700 -0.118 0.000 0.788 195 M N -1.097 118.500 119.600 -0.005 0.000 2.267 195 M HA -0.157 4.323 4.480 0.000 0.000 0.263 195 M C 2.364 178.659 176.300 -0.009 0.000 1.063 195 M CA 1.274 56.592 55.300 0.030 0.000 1.090 195 M CB -1.007 31.645 32.600 0.088 0.000 1.392 195 M HN 0.026 nan 8.290 nan 0.000 0.422 196 C N 0.752 120.030 119.300 -0.037 0.000 2.437 196 C HA -0.095 4.365 4.460 0.000 0.000 0.283 196 C C 2.205 177.113 174.990 -0.136 0.000 1.424 196 C CA 1.046 60.032 59.018 -0.052 0.000 1.782 196 C CB -0.893 26.847 27.740 0.000 0.000 1.833 196 C HN 0.447 nan 8.230 nan 0.000 0.532 197 K N -0.381 119.893 120.400 -0.211 0.000 2.360 197 K HA 0.243 4.564 4.320 0.000 0.000 0.196 197 K C 1.155 177.732 176.600 -0.038 0.000 1.049 197 K CA 0.605 56.749 56.287 -0.237 0.000 1.049 197 K CB 0.276 32.468 32.500 -0.513 0.000 0.881 197 K HN 0.269 nan 8.250 nan 0.000 0.542 198 A N 1.205 124.008 122.820 -0.027 0.000 2.545 198 A HA 0.573 4.893 4.320 0.000 0.000 0.277 198 A C 0.060 177.660 177.584 0.026 0.000 1.301 198 A CA -0.270 51.774 52.037 0.011 0.000 0.935 198 A CB 0.220 19.228 19.000 0.012 0.000 1.093 198 A HN 0.174 nan 8.150 nan 0.000 0.519 199 A N -0.895 121.941 122.820 0.026 0.000 2.498 199 A HA 0.649 4.969 4.320 0.000 0.000 0.298 199 A C 0.563 178.164 177.584 0.028 0.000 1.075 199 A CA -0.062 51.985 52.037 0.017 0.000 0.714 199 A CB 0.944 19.950 19.000 0.011 0.000 1.299 199 A HN 0.109 nan 8.150 nan 0.000 0.407 200 E N 0.637 120.817 120.200 -0.033 0.000 2.051 200 E HA -0.049 4.301 4.350 0.000 0.000 0.192 200 E C 0.321 176.904 176.600 -0.028 0.000 0.991 200 E CA 2.276 58.644 56.400 -0.053 0.000 0.799 200 E CB 0.045 29.661 29.700 -0.141 0.000 0.748 200 E HN 0.607 nan 8.360 nan 0.000 0.449 201 T N 0.640 115.065 114.554 -0.215 0.000 2.809 201 T HA 0.426 4.776 4.350 0.000 0.000 0.284 201 T C -0.813 173.875 174.700 -0.019 0.000 0.992 201 T CA -0.370 61.684 62.100 -0.077 0.000 0.957 201 T CB 1.457 70.011 68.868 -0.524 0.000 0.942 201 T HN 0.192 nan 8.240 nan 0.000 0.439 202 T N 0.236 114.801 114.554 0.020 0.000 2.771 202 T HA 0.678 5.028 4.350 0.000 0.000 0.281 202 T C -0.372 174.330 174.700 0.003 0.000 0.982 202 T CA -0.722 61.334 62.100 -0.074 0.000 0.978 202 T CB 0.817 69.529 68.868 -0.261 0.000 0.930 202 T HN 0.291 nan 8.240 nan 0.000 0.447 203 V N 4.102 124.049 119.914 0.055 0.000 2.378 203 V HA 0.528 4.648 4.120 0.000 0.000 0.288 203 V C -0.208 175.904 176.094 0.030 0.000 1.016 203 V CA -0.820 61.501 62.300 0.036 0.000 0.840 203 V CB 1.468 33.315 31.823 0.041 0.000 0.994 203 V HN 0.892 nan 8.190 nan 0.000 0.431 204 V N 5.126 125.049 119.914 0.015 0.000 2.459 204 V HA 0.497 4.617 4.120 0.000 0.000 0.295 204 V C -0.020 176.102 176.094 0.047 0.000 1.029 204 V CA -0.651 61.671 62.300 0.036 0.000 0.874 204 V CB 1.890 33.722 31.823 0.014 0.000 0.985 204 V HN 1.054 nan 8.190 nan 0.000 0.438 205 E N 4.441 124.695 120.200 0.090 0.000 2.179 205 E HA 0.765 5.116 4.350 0.000 0.000 0.275 205 E C -0.943 175.758 176.600 0.169 0.000 0.945 205 E CA -0.765 55.719 56.400 0.139 0.000 0.792 205 E CB 2.300 32.102 29.700 0.170 0.000 1.125 205 E HN 0.505 nan 8.360 nan 0.000 0.397 206 V N -0.091 119.934 119.914 0.186 0.000 2.962 206 V HA 0.351 4.471 4.120 0.000 0.000 0.313 206 V C 0.472 176.675 176.094 0.181 0.000 1.099 206 V CA -0.796 61.583 62.300 0.132 0.000 0.971 206 V CB 1.738 33.602 31.823 0.067 0.000 1.028 206 V HN 0.882 nan 8.190 nan 0.000 0.430 207 E N 0.890 121.108 120.200 0.031 0.000 2.158 207 E HA 0.096 4.446 4.350 0.000 0.000 0.191 207 E C 0.423 177.085 176.600 0.104 0.000 0.982 207 E CA 1.023 57.426 56.400 0.005 0.000 0.823 207 E CB 0.506 30.140 29.700 -0.109 0.000 0.766 207 E HN 0.832 nan 8.360 nan 0.000 0.468 208 E N 0.257 120.479 120.200 0.036 0.000 2.366 208 E HA 0.364 4.714 4.350 0.000 0.000 0.278 208 E C -1.506 175.082 176.600 -0.020 0.000 0.923 208 E CA -0.438 55.960 56.400 -0.004 0.000 0.761 208 E CB 1.678 31.330 29.700 -0.081 0.000 1.231 208 E HN -0.073 nan 8.360 nan 0.000 0.443 209 I N 4.718 125.285 120.570 -0.005 0.000 2.355 209 I HA 0.288 4.458 4.170 0.000 0.000 0.288 209 I C 0.160 176.228 176.117 -0.082 0.000 0.999 209 I CA -0.870 60.429 61.300 -0.001 0.000 1.163 209 I CB 1.356 39.396 38.000 0.066 0.000 1.316 209 I HN 0.336 nan 8.210 nan 0.000 0.454 210 V N 1.830 121.648 119.914 -0.159 0.000 3.211 210 V HA 0.554 4.674 4.120 0.000 0.000 0.319 210 V C -0.271 175.683 176.094 -0.233 0.000 1.096 210 V CA -0.718 61.438 62.300 -0.240 0.000 1.029 210 V CB 1.604 33.185 31.823 -0.403 0.000 1.137 210 V HN 0.561 nan 8.190 nan 0.000 0.453 211 D N 0.651 120.912 120.400 -0.232 0.000 2.339 211 D HA 0.420 5.060 4.640 0.000 0.000 0.245 211 D C 0.068 176.235 176.300 -0.222 0.000 1.115 211 D CA -0.104 53.783 54.000 -0.189 0.000 0.917 211 D CB 0.746 41.456 40.800 -0.149 0.000 1.192 211 D HN 0.596 nan 8.370 nan 0.000 0.428 212 I N 1.481 121.962 120.570 -0.148 0.000 2.683 212 I HA 0.137 4.308 4.170 0.000 0.000 0.286 212 I C 1.634 177.683 176.117 -0.115 0.000 1.175 212 I CA 0.710 61.943 61.300 -0.113 0.000 1.429 212 I CB 0.270 38.238 38.000 -0.054 0.000 1.371 212 I HN 0.774 nan 8.210 nan 0.000 0.569 213 G N 3.423 112.158 108.800 -0.108 0.000 2.213 213 G HA2 -0.289 3.671 3.960 0.000 0.000 0.226 213 G HA3 -0.289 3.671 3.960 0.000 0.000 0.226 213 G C 1.002 175.825 174.900 -0.127 0.000 0.992 213 G CA 0.357 45.407 45.100 -0.084 0.000 0.632 213 G HN 0.560 nan 8.290 nan 0.000 0.511 214 S N 0.074 115.616 115.700 -0.263 0.000 2.382 214 S HA 0.218 4.688 4.470 0.000 0.000 0.228 214 S C 0.827 175.273 174.600 -0.257 0.000 1.027 214 S CA 0.815 58.813 58.200 -0.336 0.000 0.991 214 S CB -0.142 62.723 63.200 -0.559 0.000 0.823 214 S HN 0.382 nan 8.310 nan 0.000 0.469 215 F N 1.732 121.633 119.950 -0.081 0.000 2.384 215 F HA 0.562 5.089 4.527 0.000 0.000 0.338 215 F C 0.722 176.492 175.800 -0.049 0.000 1.103 215 F CA -2.055 55.896 58.000 -0.082 0.000 1.157 215 F CB 0.063 39.002 39.000 -0.101 0.000 1.167 215 F HN -0.030 nan 8.300 nan 0.000 0.529 216 A N 5.583 128.504 122.820 0.168 0.000 2.492 216 A HA 0.286 4.606 4.320 0.000 0.000 0.254 216 A C -1.356 176.281 177.584 0.089 0.000 1.091 216 A CA -1.061 51.034 52.037 0.096 0.000 0.768 216 A CB -0.244 18.799 19.000 0.072 0.000 1.028 216 A HN 0.591 nan 8.150 nan 0.000 0.498 217 P HA -0.167 nan 4.420 nan 0.000 0.219 217 P C 0.630 177.954 177.300 0.040 0.000 1.146 217 P CA 1.310 64.444 63.100 0.058 0.000 0.808 217 P CB 0.266 31.994 31.700 0.046 0.000 0.779 218 E N -0.067 120.157 120.200 0.040 0.000 2.204 218 E HA -0.107 4.243 4.350 0.000 0.000 0.194 218 E C 1.010 177.638 176.600 0.045 0.000 0.989 218 E CA 0.944 57.368 56.400 0.040 0.000 0.824 218 E CB -0.489 29.235 29.700 0.040 0.000 0.756 218 E HN 0.315 nan 8.360 nan 0.000 0.477 219 D N -0.175 120.240 120.400 0.026 0.000 2.388 219 D HA 0.111 4.751 4.640 0.000 0.000 0.221 219 D C -0.159 176.019 176.300 -0.204 0.000 1.133 219 D CA -0.008 53.993 54.000 0.001 0.000 0.831 219 D CB 0.264 41.078 40.800 0.023 0.000 0.962 219 D HN 0.185 nan 8.370 nan 0.000 0.502 220 I N 1.048 121.520 120.570 -0.164 0.000 2.379 220 I HA 0.035 4.205 4.170 0.000 0.000 0.290 220 I C 1.443 177.510 176.117 -0.084 0.000 1.063 220 I CA -0.127 60.999 61.300 -0.289 0.000 1.351 220 I CB 0.684 38.604 38.000 -0.133 0.000 1.410 220 I HN -0.025 nan 8.210 nan 0.000 0.505 221 H N 5.974 125.008 119.070 -0.059 0.000 2.372 221 H HA 0.191 4.747 4.556 0.000 0.000 0.301 221 H C 0.106 175.526 175.328 0.153 0.000 1.065 221 H CA 0.416 56.524 56.048 0.101 0.000 1.364 221 H CB 0.537 30.473 29.762 0.289 0.000 1.406 221 H HN 0.334 nan 8.280 nan 0.000 0.521 222 I N 2.074 122.789 120.570 0.241 0.000 2.411 222 I HA 0.232 4.402 4.170 0.000 0.000 0.284 222 I C -2.532 173.687 176.117 0.171 0.000 1.012 222 I CA -2.717 58.727 61.300 0.239 0.000 1.119 222 I CB 1.633 39.792 38.000 0.264 0.000 1.261 222 I HN -0.154 nan 8.210 nan 0.000 0.448 223 P HA 0.104 nan 4.420 nan 0.000 0.269 223 P C 0.808 178.166 177.300 0.096 0.000 1.215 223 P CA -0.319 62.852 63.100 0.118 0.000 0.780 223 P CB 0.577 32.323 31.700 0.078 0.000 0.898 224 K N 2.897 123.327 120.400 0.051 0.000 2.218 224 K HA -0.190 4.130 4.320 0.000 0.000 0.205 224 K C 1.706 178.315 176.600 0.015 0.000 1.046 224 K CA 1.564 57.877 56.287 0.044 0.000 0.933 224 K CB -0.970 31.562 32.500 0.054 0.000 0.728 224 K HN 0.339 nan 8.250 nan 0.000 0.454 225 I N 0.628 121.153 120.570 -0.075 0.000 2.315 225 I HA -0.304 3.866 4.170 0.000 0.000 0.251 225 I C 1.417 177.458 176.117 -0.127 0.000 1.125 225 I CA 1.417 62.623 61.300 -0.157 0.000 1.392 225 I CB 0.020 37.821 38.000 -0.332 0.000 1.065 225 I HN 0.125 nan 8.210 nan 0.000 0.424 226 Y N -0.106 120.211 120.300 0.028 0.000 2.475 226 Y HA 0.140 4.690 4.550 0.000 0.000 0.289 226 Y C 0.913 176.681 175.900 -0.220 0.000 1.121 226 Y CA 0.014 58.079 58.100 -0.058 0.000 1.257 226 Y CB -0.293 38.147 38.460 -0.034 0.000 1.026 226 Y HN -0.167 nan 8.280 nan 0.000 0.555 227 V N 1.232 121.168 119.914 0.037 0.000 2.353 227 V HA 0.070 4.190 4.120 0.000 0.000 0.264 227 V C 0.324 176.442 176.094 0.040 0.000 1.049 227 V CA -0.186 62.095 62.300 -0.032 0.000 0.896 227 V CB 0.317 32.136 31.823 -0.007 0.000 1.025 227 V HN 0.454 nan 8.190 nan 0.000 0.475 228 H N 3.425 122.509 119.070 0.023 0.000 2.418 228 H HA 0.290 4.847 4.556 0.000 0.000 0.300 228 H C 0.645 175.992 175.328 0.031 0.000 1.041 228 H CA 0.161 56.221 56.048 0.019 0.000 1.364 228 H CB 0.525 30.297 29.762 0.018 0.000 1.439 228 H HN 0.414 nan 8.280 nan 0.000 0.540 229 R N 1.012 121.594 120.500 0.136 0.000 2.575 229 R HA 0.415 4.755 4.340 0.000 0.000 0.293 229 R C -1.882 174.422 176.300 0.006 0.000 0.983 229 R CA -0.883 55.293 56.100 0.128 0.000 0.887 229 R CB 2.741 33.081 30.300 0.066 0.000 1.184 229 R HN -0.032 nan 8.270 nan 0.000 0.445 230 L N 2.875 124.077 121.223 -0.034 0.000 2.385 230 L HA 0.621 4.962 4.340 0.000 0.000 0.273 230 L C -1.384 175.522 176.870 0.059 0.000 0.990 230 L CA -0.802 53.969 54.840 -0.115 0.000 0.821 230 L CB 2.140 43.923 42.059 -0.459 0.000 1.279 230 L HN 0.441 nan 8.230 nan 0.000 0.412 231 V N 4.999 124.966 119.914 0.088 0.000 2.789 231 V HA 0.511 4.631 4.120 0.000 0.000 0.311 231 V C -0.773 175.414 176.094 0.156 0.000 1.073 231 V CA -0.821 61.571 62.300 0.152 0.000 0.921 231 V CB 2.084 33.968 31.823 0.102 0.000 1.009 231 V HN 0.867 nan 8.190 nan 0.000 0.426 232 K N 4.644 125.150 120.400 0.177 0.000 2.276 232 K HA 0.557 4.877 4.320 0.000 0.000 0.285 232 K C 0.324 177.023 176.600 0.165 0.000 1.062 232 K CA 0.047 56.443 56.287 0.181 0.000 0.918 232 K CB 0.808 33.406 32.500 0.163 0.000 1.055 232 K HN 0.966 nan 8.250 nan 0.000 0.477 233 G N 2.924 111.866 108.800 0.238 0.000 2.365 233 G HA2 -0.057 3.903 3.960 0.000 0.000 0.249 233 G HA3 -0.057 3.903 3.960 0.000 0.000 0.249 233 G C 0.417 175.287 174.900 -0.050 0.000 1.288 233 G CA -0.296 44.830 45.100 0.043 0.000 0.887 233 G HN 0.947 nan 8.290 nan 0.000 0.524 234 E N 1.480 121.603 120.200 -0.129 0.000 2.046 234 E HA -0.031 4.319 4.350 0.000 0.000 0.190 234 E C 0.876 177.406 176.600 -0.117 0.000 0.982 234 E CA 0.758 57.115 56.400 -0.072 0.000 0.800 234 E CB 0.103 29.773 29.700 -0.049 0.000 0.756 234 E HN 0.443 nan 8.360 nan 0.000 0.449 235 K N -0.300 119.938 120.400 -0.270 0.000 2.397 235 K HA 0.227 4.547 4.320 0.000 0.000 0.253 235 K C -1.992 174.364 176.600 -0.406 0.000 0.932 235 K CA -0.559 55.609 56.287 -0.198 0.000 0.795 235 K CB 1.086 33.534 32.500 -0.087 0.000 1.159 235 K HN -0.082 nan 8.250 nan 0.000 0.424 236 Y N 2.352 122.707 120.300 0.092 0.000 2.363 236 Y HA 0.197 4.747 4.550 0.000 0.000 0.325 236 Y C 0.318 176.273 175.900 0.092 0.000 0.984 236 Y CA -0.663 57.500 58.100 0.106 0.000 1.248 236 Y CB 2.000 40.520 38.460 0.101 0.000 1.116 236 Y HN 0.696 nan 8.280 nan 0.000 0.470 237 E N 2.165 122.509 120.200 0.240 0.000 2.481 237 E HA -0.023 4.327 4.350 0.000 0.000 0.195 237 E C 0.151 176.803 176.600 0.087 0.000 1.047 237 E CA 0.075 56.547 56.400 0.119 0.000 0.867 237 E CB 0.189 29.915 29.700 0.042 0.000 0.858 237 E HN 0.435 nan 8.360 nan 0.000 0.513 238 K N 1.386 121.873 120.400 0.146 0.000 3.071 238 K HA -0.209 4.111 4.320 0.000 0.000 0.262 238 K C -0.505 176.121 176.600 0.043 0.000 0.977 238 K CA 0.612 56.953 56.287 0.090 0.000 0.721 238 K CB -1.491 31.044 32.500 0.059 0.000 1.293 238 K HN 0.275 nan 8.250 nan 0.000 0.475 239 R N 0.223 120.748 120.500 0.042 0.000 2.491 239 R HA 0.305 4.645 4.340 0.000 0.000 0.283 239 R C 0.760 177.068 176.300 0.014 0.000 1.072 239 R CA -0.012 56.065 56.100 -0.038 0.000 1.048 239 R CB 0.475 30.667 30.300 -0.179 0.000 0.983 239 R HN 0.165 nan 8.270 nan 0.000 0.450 240 I N 1.941 122.505 120.570 -0.011 0.000 2.389 240 I HA 0.064 4.234 4.170 0.000 0.000 0.288 240 I C 1.383 177.501 176.117 0.002 0.000 0.999 240 I CA -0.207 61.098 61.300 0.008 0.000 1.129 240 I CB 1.952 39.951 38.000 -0.002 0.000 1.288 240 I HN 0.721 nan 8.210 nan 0.000 0.444 241 E N 6.018 126.233 120.200 0.025 0.000 2.028 241 E HA 0.042 4.393 4.350 0.000 0.000 0.190 241 E C 0.385 176.990 176.600 0.009 0.000 0.984 241 E CA 0.947 57.360 56.400 0.023 0.000 0.800 241 E CB 0.492 30.217 29.700 0.041 0.000 0.758 241 E HN 0.467 nan 8.360 nan 0.000 0.448 242 R N 1.092 121.598 120.500 0.010 0.000 2.412 242 R HA 0.250 4.590 4.340 0.000 0.000 0.304 242 R C -1.203 175.077 176.300 -0.033 0.000 1.066 242 R CA -0.669 55.424 56.100 -0.011 0.000 0.923 242 R CB 1.431 31.729 30.300 -0.002 0.000 1.156 242 R HN 0.112 nan 8.270 nan 0.000 0.513 243 L N 1.984 123.179 121.223 -0.046 0.000 2.455 243 L HA 0.186 4.526 4.340 0.000 0.000 0.272 243 L C -0.624 176.167 176.870 -0.131 0.000 1.174 243 L CA 1.019 55.819 54.840 -0.067 0.000 0.869 243 L CB 1.094 43.122 42.059 -0.052 0.000 1.130 243 L HN 0.452 nan 8.230 nan 0.000 0.474 244 S N 3.970 119.552 115.700 -0.196 0.000 2.776 244 S HA 0.671 5.142 4.470 0.000 0.000 0.284 244 S C -0.938 173.477 174.600 -0.308 0.000 1.160 244 S CA -0.604 57.348 58.200 -0.414 0.000 1.051 244 S CB 1.429 64.118 63.200 -0.852 0.000 1.037 244 S HN 0.447 nan 8.310 nan 0.000 0.485 245 V N 3.792 123.599 119.914 -0.178 0.000 3.001 245 V HA 0.662 4.782 4.120 0.000 0.000 0.314 245 V C 0.106 176.215 176.094 0.026 0.000 1.099 245 V CA -1.194 61.089 62.300 -0.028 0.000 0.989 245 V CB 2.251 34.066 31.823 -0.014 0.000 1.040 245 V HN 0.904 nan 8.190 nan 0.000 0.434 270 A N 1.241 123.913 122.820 -0.246 0.000 1.902 270 A HA 0.150 4.470 4.320 0.000 0.000 0.217 270 A C 2.182 179.463 177.584 -0.506 0.000 1.181 270 A CA 2.036 53.891 52.037 -0.303 0.000 0.623 270 A CB -0.967 17.877 19.000 -0.261 0.000 0.818 270 A HN 0.519 nan 8.150 nan 0.000 0.443 271 A N -0.328 122.206 122.820 -0.476 0.000 2.076 271 A HA -0.008 4.312 4.320 0.000 0.000 0.220 271 A C 1.956 179.280 177.584 -0.433 0.000 1.160 271 A CA 1.331 53.029 52.037 -0.565 0.000 0.653 271 A CB -0.579 18.360 19.000 -0.102 0.000 0.801 271 A HN 0.500 nan 8.150 nan 0.000 0.455 272 L N -0.510 120.552 121.223 -0.268 0.000 2.465 272 L HA -0.059 4.282 4.340 0.000 0.000 0.224 272 L C 1.928 178.707 176.870 -0.151 0.000 1.145 272 L CA 0.410 55.165 54.840 -0.141 0.000 0.834 272 L CB -0.355 41.652 42.059 -0.087 0.000 0.944 272 L HN 0.331 nan 8.230 nan 0.000 0.451 273 E N 0.179 120.211 120.200 -0.280 0.000 2.358 273 E HA -0.022 4.329 4.350 0.000 0.000 0.195 273 E C 0.254 176.816 176.600 -0.064 0.000 1.010 273 E CA 0.296 56.584 56.400 -0.186 0.000 0.856 273 E CB 0.055 29.623 29.700 -0.220 0.000 0.795 273 E HN 0.208 nan 8.360 nan 0.000 0.504 274 F N 2.040 121.982 119.950 -0.014 0.000 2.529 274 F HA 0.106 4.633 4.527 0.000 0.000 0.365 274 F C 1.148 176.931 175.800 -0.028 0.000 1.102 274 F CA -0.180 57.806 58.000 -0.023 0.000 1.271 274 F CB 0.250 39.232 39.000 -0.031 0.000 1.120 274 F HN -0.223 nan 8.300 nan 0.000 0.579 275 E N 0.348 120.649 120.200 0.168 0.000 2.249 275 E HA 0.216 4.566 4.350 0.000 0.000 0.263 275 E C -1.337 175.267 176.600 0.005 0.000 0.950 275 E CA -1.128 55.312 56.400 0.067 0.000 0.827 275 E CB 1.421 31.149 29.700 0.046 0.000 1.220 275 E HN 0.427 nan 8.360 nan 0.000 0.411 276 D N -0.572 119.817 120.400 -0.019 0.000 2.425 276 D HA 0.240 4.881 4.640 0.000 0.000 0.247 276 D C 0.773 177.021 176.300 -0.088 0.000 1.147 276 D CA 1.607 55.568 54.000 -0.066 0.000 0.879 276 D CB 0.487 41.260 40.800 -0.046 0.000 1.179 276 D HN 0.602 nan 8.370 nan 0.000 0.456 277 G N 3.305 112.009 108.800 -0.160 0.000 2.162 277 G HA2 -0.322 3.639 3.960 0.000 0.000 0.260 277 G HA3 -0.322 3.639 3.960 0.000 0.000 0.260 277 G C 0.473 175.230 174.900 -0.239 0.000 0.976 277 G CA 0.401 45.404 45.100 -0.163 0.000 0.655 277 G HN 0.592 nan 8.290 nan 0.000 0.533 278 M N 0.439 119.908 119.600 -0.218 0.000 2.233 278 M HA 0.590 5.070 4.480 0.000 0.000 0.350 278 M C -0.399 175.736 176.300 -0.275 0.000 1.176 278 M CA -0.453 54.755 55.300 -0.154 0.000 1.150 278 M CB 0.384 32.965 32.600 -0.032 0.000 1.530 278 M HN 0.101 nan 8.290 nan 0.000 0.459 279 Y N 3.542 123.877 120.300 0.058 0.000 2.385 279 Y HA 0.599 5.149 4.550 0.000 0.000 0.341 279 Y C 0.081 176.000 175.900 0.032 0.000 0.965 279 Y CA -0.523 57.606 58.100 0.048 0.000 1.180 279 Y CB 1.017 39.499 38.460 0.036 0.000 1.139 279 Y HN 0.719 nan 8.280 nan 0.000 0.502 280 A N 3.759 126.650 122.820 0.119 0.000 2.386 280 A HA 0.546 4.866 4.320 0.000 0.000 0.311 280 A C -1.020 176.615 177.584 0.084 0.000 1.068 280 A CA -0.888 51.211 52.037 0.103 0.000 0.743 280 A CB 1.285 20.339 19.000 0.091 0.000 1.258 280 A HN 0.674 nan 8.150 nan 0.000 0.429 281 N N 2.146 120.904 118.700 0.098 0.000 2.372 281 N HA 0.508 5.249 4.740 0.000 0.000 0.291 281 N C -1.591 173.971 175.510 0.088 0.000 1.024 281 N CA -0.290 52.801 53.050 0.068 0.000 0.873 281 N CB 1.102 39.617 38.487 0.047 0.000 1.206 281 N HN 0.603 nan 8.380 nan 0.000 0.486 282 L N 2.648 123.914 121.223 0.072 0.000 2.280 282 L HA 0.460 4.800 4.340 0.000 0.000 0.287 282 L C 1.330 178.239 176.870 0.065 0.000 1.023 282 L CA -0.878 54.012 54.840 0.084 0.000 0.819 282 L CB 1.480 43.594 42.059 0.091 0.000 1.212 282 L HN 0.524 nan 8.230 nan 0.000 0.420 283 G N 3.425 112.264 108.800 0.065 0.000 2.621 283 G HA2 0.453 4.413 3.960 0.000 0.000 0.271 283 G HA3 0.453 4.413 3.960 0.000 0.000 0.271 283 G C 0.040 174.969 174.900 0.050 0.000 1.236 283 G CA -0.721 44.413 45.100 0.056 0.000 0.958 283 G HN 0.455 nan 8.290 nan 0.000 0.512 284 I N 0.836 121.419 120.570 0.021 0.000 2.634 284 I HA 0.402 4.572 4.170 0.000 0.000 0.284 284 I C 1.252 177.392 176.117 0.037 0.000 1.124 284 I CA 1.470 62.776 61.300 0.010 0.000 1.417 284 I CB 0.699 38.637 38.000 -0.103 0.000 1.396 284 I HN 0.957 nan 8.210 nan 0.000 0.571 285 G N 5.028 113.864 108.800 0.059 0.000 2.715 285 G HA2 -0.222 3.738 3.960 0.000 0.000 0.221 285 G HA3 -0.222 3.738 3.960 0.000 0.000 0.221 285 G C 0.493 175.433 174.900 0.067 0.000 1.204 285 G CA -0.051 45.088 45.100 0.064 0.000 1.063 285 G HN 0.494 nan 8.290 nan 0.000 0.586 286 I N 2.686 123.285 120.570 0.048 0.000 2.179 286 I HA -0.054 4.116 4.170 0.000 0.000 0.242 286 I C -0.011 176.128 176.117 0.037 0.000 1.088 286 I CA 1.990 63.309 61.300 0.033 0.000 1.357 286 I CB -0.936 37.066 38.000 0.002 0.000 1.051 286 I HN 0.309 nan 8.210 nan 0.000 0.409 287 P HA -0.183 nan 4.420 nan 0.000 0.217 287 P C 1.889 179.237 177.300 0.081 0.000 1.148 287 P CA 1.414 64.545 63.100 0.051 0.000 0.828 287 P CB -0.074 31.661 31.700 0.059 0.000 0.783 288 L N -1.981 119.299 121.223 0.095 0.000 2.129 288 L HA -0.210 4.130 4.340 0.000 0.000 0.212 288 L C 2.113 179.047 176.870 0.107 0.000 1.087 288 L CA 1.174 56.085 54.840 0.118 0.000 0.757 288 L CB -0.996 41.162 42.059 0.165 0.000 0.896 288 L HN -0.004 nan 8.230 nan 0.000 0.434 289 L N -0.235 121.069 121.223 0.134 0.000 2.201 289 L HA -0.108 4.232 4.340 0.000 0.000 0.212 289 L C 2.594 179.577 176.870 0.188 0.000 1.105 289 L CA 1.447 56.379 54.840 0.153 0.000 0.775 289 L CB -0.871 41.309 42.059 0.202 0.000 0.913 289 L HN 0.155 nan 8.230 nan 0.000 0.440 290 A N -0.871 122.047 122.820 0.162 0.000 2.248 290 A HA -0.117 4.203 4.320 0.000 0.000 0.210 290 A C 2.422 180.171 177.584 0.274 0.000 1.174 290 A CA 1.199 53.400 52.037 0.272 0.000 0.750 290 A CB -0.674 18.471 19.000 0.242 0.000 0.780 290 A HN 0.489 nan 8.150 nan 0.000 0.478 291 S N 0.107 115.855 115.700 0.080 0.000 2.489 291 S HA -0.064 4.406 4.470 0.000 0.000 0.228 291 S C 1.257 175.798 174.600 -0.099 0.000 0.995 291 S CA 0.877 59.051 58.200 -0.044 0.000 0.934 291 S CB -0.473 62.655 63.200 -0.120 0.000 0.771 291 S HN 0.643 nan 8.310 nan 0.000 0.522 292 N N 0.267 118.905 118.700 -0.104 0.000 2.412 292 N HA 0.152 4.892 4.740 0.000 0.000 0.184 292 N C -0.535 174.749 175.510 -0.375 0.000 1.101 292 N CA 0.454 53.343 53.050 -0.270 0.000 0.881 292 N CB 0.015 38.265 38.487 -0.396 0.000 0.969 292 N HN 0.495 nan 8.380 nan 0.000 0.459 293 F N 1.103 121.047 119.950 -0.010 0.000 2.928 293 F HA 0.428 4.955 4.527 -0.000 0.000 0.337 293 F C 0.349 176.202 175.800 0.089 0.000 1.259 293 F CA -0.488 57.535 58.000 0.038 0.000 1.267 293 F CB 0.216 39.245 39.000 0.048 0.000 0.986 293 F HN -0.226 nan 8.300 nan 0.000 0.507 294 I N 0.445 121.080 120.570 0.109 0.000 2.396 294 I HA 0.056 4.226 4.170 0.000 0.000 0.289 294 I C 0.954 177.090 176.117 0.031 0.000 1.056 294 I CA -0.322 61.006 61.300 0.048 0.000 1.365 294 I CB 0.927 38.878 38.000 -0.081 0.000 1.407 294 I HN 0.091 nan 8.210 nan 0.000 0.509 295 S N 7.760 123.496 115.700 0.061 0.000 2.560 295 S HA 0.126 4.596 4.470 0.000 0.000 0.284 295 S C -1.329 173.264 174.600 -0.011 0.000 1.327 295 S CA -0.967 57.253 58.200 0.033 0.000 1.055 295 S CB 0.861 64.089 63.200 0.047 0.000 0.868 295 S HN 0.400 nan 8.310 nan 0.000 0.506 296 P HA -0.025 nan 4.420 nan 0.000 0.218 296 P C 0.846 178.128 177.300 -0.031 0.000 1.149 296 P CA 0.886 63.968 63.100 -0.030 0.000 0.817 296 P CB 0.051 31.737 31.700 -0.024 0.000 0.785 297 N N -1.114 117.574 118.700 -0.020 0.000 2.331 297 N HA -0.029 4.711 4.740 0.000 0.000 0.180 297 N C 0.899 176.390 175.510 -0.032 0.000 1.019 297 N CA 0.588 53.625 53.050 -0.021 0.000 0.881 297 N CB -0.285 38.197 38.487 -0.009 0.000 0.972 297 N HN 0.270 nan 8.380 nan 0.000 0.435 298 M N 0.428 120.006 119.600 -0.036 0.000 2.367 298 M HA 0.167 4.648 4.480 0.000 0.000 0.339 298 M C -0.823 175.408 176.300 -0.114 0.000 1.177 298 M CA -0.124 55.141 55.300 -0.057 0.000 1.068 298 M CB 1.273 33.859 32.600 -0.024 0.000 1.602 298 M HN -0.213 nan 8.290 nan 0.000 0.457 299 T N 3.804 118.260 114.554 -0.164 0.000 2.788 299 T HA 0.546 4.896 4.350 0.000 0.000 0.296 299 T C -0.959 173.484 174.700 -0.428 0.000 1.009 299 T CA -0.517 61.411 62.100 -0.286 0.000 0.949 299 T CB 0.574 69.284 68.868 -0.263 0.000 0.946 299 T HN 0.445 nan 8.240 nan 0.000 0.453 300 V N 4.633 124.246 119.914 -0.502 0.000 2.540 300 V HA 0.398 4.518 4.120 0.000 0.000 0.302 300 V C -0.471 175.243 176.094 -0.634 0.000 1.035 300 V CA -1.053 60.907 62.300 -0.568 0.000 0.873 300 V CB 1.646 33.107 31.823 -0.604 0.000 0.992 300 V HN 0.801 nan 8.190 nan 0.000 0.428 301 H N 5.200 124.063 119.070 -0.345 0.000 2.597 301 H HA 0.496 5.052 4.556 0.000 0.000 0.303 301 H C -0.667 174.584 175.328 -0.128 0.000 1.057 301 H CA -0.321 55.595 56.048 -0.220 0.000 1.261 301 H CB 1.583 31.195 29.762 -0.252 0.000 1.397 301 H HN 0.430 nan 8.280 nan 0.000 0.461 302 L N 3.245 124.454 121.223 -0.022 0.000 2.272 302 L HA 0.221 4.562 4.340 0.000 0.000 0.289 302 L C 0.579 177.461 176.870 0.020 0.000 1.032 302 L CA -0.436 54.378 54.840 -0.043 0.000 0.810 302 L CB 1.409 43.402 42.059 -0.110 0.000 1.205 302 L HN 0.390 nan 8.230 nan 0.000 0.422 303 Q N 2.405 122.230 119.800 0.042 0.000 2.257 303 Q HA 0.320 4.661 4.340 0.000 0.000 0.255 303 Q C -1.086 174.902 176.000 -0.020 0.000 0.920 303 Q CA -0.100 55.726 55.803 0.039 0.000 0.927 303 Q CB 2.110 30.881 28.738 0.055 0.000 1.229 303 Q HN 0.571 nan 8.270 nan 0.000 0.433 304 S N 2.177 117.834 115.700 -0.071 0.000 2.449 304 S HA 0.127 4.597 4.470 0.000 0.000 0.310 304 S C 0.909 175.377 174.600 -0.220 0.000 1.096 304 S CA -0.497 57.627 58.200 -0.127 0.000 1.095 304 S CB 0.828 63.944 63.200 -0.139 0.000 1.007 304 S HN 0.699 nan 8.310 nan 0.000 0.474 305 E N 3.793 123.853 120.200 -0.234 0.000 2.209 305 E HA -0.210 4.140 4.350 0.000 0.000 0.196 305 E C 1.064 177.408 176.600 -0.428 0.000 0.993 305 E CA 1.282 57.458 56.400 -0.373 0.000 0.819 305 E CB -0.408 29.151 29.700 -0.234 0.000 0.745 305 E HN 0.727 nan 8.360 nan 0.000 0.477 306 N N 1.198 119.534 118.700 -0.606 0.000 2.571 306 N HA -0.041 4.699 4.740 0.000 0.000 0.189 306 N C 0.862 176.041 175.510 -0.551 0.000 1.154 306 N CA 1.076 53.603 53.050 -0.872 0.000 0.907 306 N CB 0.511 38.034 38.487 -1.607 0.000 0.977 306 N HN 0.359 nan 8.380 nan 0.000 0.449 307 G N 0.250 108.732 108.800 -0.530 0.000 2.462 307 G HA2 -0.030 3.930 3.960 0.000 0.000 0.124 307 G HA3 -0.030 3.930 3.960 0.000 0.000 0.124 307 G C -0.753 173.445 174.900 -1.170 0.000 1.062 307 G CA -0.471 44.139 45.100 -0.817 0.000 0.764 307 G HN 0.280 nan 8.290 nan 0.000 0.485 308 I N 0.007 120.064 120.570 -0.855 0.000 2.533 308 I HA 0.595 4.766 4.170 0.000 0.000 0.290 308 I C -0.718 175.237 176.117 -0.269 0.000 1.056 308 I CA -1.268 59.668 61.300 -0.606 0.000 1.057 308 I CB 2.129 39.967 38.000 -0.270 0.000 1.240 308 I HN 0.088 nan 8.210 nan 0.000 0.423 309 L N 5.440 126.599 121.223 -0.107 0.000 2.325 309 L HA 0.826 5.166 4.340 0.000 0.000 0.281 309 L C 0.346 177.190 176.870 -0.042 0.000 1.004 309 L CA 0.193 55.074 54.840 0.069 0.000 0.823 309 L CB 1.378 43.558 42.059 0.202 0.000 1.236 309 L HN 0.828 nan 8.230 nan 0.000 0.415 310 G N 4.640 113.435 108.800 -0.008 0.000 2.327 310 G HA2 -0.138 3.823 3.960 0.000 0.000 0.159 310 G HA3 -0.138 3.823 3.960 0.000 0.000 0.159 310 G C -0.242 174.617 174.900 -0.068 0.000 1.056 310 G CA -0.321 44.768 45.100 -0.019 0.000 0.751 310 G HN 0.589 nan 8.290 nan 0.000 0.488 311 L N 0.942 122.125 121.223 -0.067 0.000 2.513 311 L HA 0.435 4.775 4.340 0.000 0.000 0.272 311 L C 1.536 178.359 176.870 -0.079 0.000 1.187 311 L CA 0.755 55.554 54.840 -0.068 0.000 0.895 311 L CB 0.565 42.590 42.059 -0.057 0.000 1.147 311 L HN 0.368 nan 8.230 nan 0.000 0.483 312 G N 4.607 113.367 108.800 -0.067 0.000 2.583 312 G HA2 0.549 4.509 3.960 0.000 0.000 0.280 312 G HA3 0.549 4.509 3.960 0.000 0.000 0.280 312 G C -2.622 172.216 174.900 -0.104 0.000 1.376 312 G CA -0.862 44.191 45.100 -0.079 0.000 1.043 312 G HN 0.395 nan 8.290 nan 0.000 0.538 313 P HA 0.192 nan 4.420 nan 0.000 0.277 313 P C -0.933 176.309 177.300 -0.097 0.000 1.271 313 P CA -0.553 62.436 63.100 -0.186 0.000 0.795 313 P CB 0.461 32.071 31.700 -0.152 0.000 1.101 314 Y N -0.086 120.211 120.300 -0.006 0.000 2.578 314 Y HA 0.105 4.655 4.550 0.001 0.000 0.339 314 Y C -1.272 174.624 175.900 -0.007 0.000 1.231 314 Y CA -1.760 56.341 58.100 0.002 0.000 1.461 314 Y CB -1.382 37.083 38.460 0.008 0.000 1.323 314 Y HN 0.309 nan 8.280 nan 0.000 0.590 315 P HA 0.163 nan 4.420 nan 0.000 0.276 315 P C -0.414 176.924 177.300 0.064 0.000 1.252 315 P CA -0.296 62.855 63.100 0.085 0.000 0.802 315 P CB 1.123 32.861 31.700 0.064 0.000 1.035 316 L N 0.494 121.739 121.223 0.037 0.000 2.479 316 L HA 0.105 4.446 4.340 0.000 0.000 0.248 316 L C 2.398 179.279 176.870 0.018 0.000 1.205 316 L CA -0.254 54.600 54.840 0.024 0.000 0.817 316 L CB -0.183 41.885 42.059 0.015 0.000 1.162 316 L HN 0.368 nan 8.230 nan 0.000 0.486 317 Q N 1.486 121.292 119.800 0.011 0.000 2.061 317 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 317 Q C 1.685 177.689 176.000 0.006 0.000 0.984 317 Q CA 2.416 58.222 55.803 0.006 0.000 0.846 317 Q CB -0.219 28.521 28.738 0.003 0.000 0.902 317 Q HN 0.735 nan 8.270 nan 0.000 0.421 318 N N -0.347 118.358 118.700 0.007 0.000 2.459 318 N HA -0.149 4.591 4.740 0.000 0.000 0.181 318 N C 1.008 176.522 175.510 0.008 0.000 1.046 318 N CA 1.256 54.310 53.050 0.007 0.000 0.904 318 N CB -0.184 38.307 38.487 0.007 0.000 0.964 318 N HN 0.466 nan 8.380 nan 0.000 0.444 319 E N 0.308 120.514 120.200 0.011 0.000 2.371 319 E HA 0.073 4.423 4.350 0.000 0.000 0.194 319 E C -0.036 176.571 176.600 0.012 0.000 1.012 319 E CA -0.099 56.308 56.400 0.013 0.000 0.860 319 E CB 0.427 30.138 29.700 0.019 0.000 0.811 319 E HN 0.079 nan 8.360 nan 0.000 0.502 320 V N 2.623 122.543 119.914 0.011 0.000 2.644 320 V HA -0.074 4.046 4.120 0.000 0.000 0.305 320 V C 0.021 176.114 176.094 -0.001 0.000 1.053 320 V CA 0.755 63.060 62.300 0.009 0.000 1.186 320 V CB 0.464 32.289 31.823 0.003 0.000 0.895 320 V HN 0.126 nan 8.190 nan 0.000 0.490 321 D N 3.136 123.535 120.400 -0.003 0.000 2.936 321 D HA 0.544 5.184 4.640 0.000 0.000 0.238 321 D C 0.419 176.708 176.300 -0.019 0.000 1.248 321 D CA -0.024 53.963 54.000 -0.022 0.000 0.903 321 D CB 2.211 42.988 40.800 -0.039 0.000 1.544 321 D HN 0.450 nan 8.370 nan 0.000 0.543 322 A N 2.955 125.761 122.820 -0.022 0.000 2.066 322 A HA -0.076 4.244 4.320 0.000 0.000 0.218 322 A C 1.197 178.771 177.584 -0.016 0.000 1.157 322 A CA 0.982 53.017 52.037 -0.005 0.000 0.670 322 A CB 0.022 19.027 19.000 0.009 0.000 0.804 322 A HN 0.497 nan 8.150 nan 0.000 0.453 323 D N -1.202 119.157 120.400 -0.070 0.000 2.336 323 D HA 0.175 4.815 4.640 0.000 0.000 0.229 323 D C -0.403 175.820 176.300 -0.129 0.000 1.061 323 D CA 0.422 54.351 54.000 -0.118 0.000 0.875 323 D CB 0.360 41.027 40.800 -0.222 0.000 0.904 323 D HN 0.276 nan 8.370 nan 0.000 0.525 324 L N 1.619 122.805 121.223 -0.062 0.000 2.427 324 L HA 0.402 4.742 4.340 0.000 0.000 0.264 324 L C -0.944 175.945 176.870 0.031 0.000 0.989 324 L CA -0.770 54.055 54.840 -0.024 0.000 0.865 324 L CB 0.790 42.848 42.059 -0.003 0.000 1.209 324 L HN -0.060 nan 8.230 nan 0.000 0.430 325 I N 1.475 122.073 120.570 0.047 0.000 2.865 325 I HA 0.688 4.858 4.170 0.000 0.000 0.302 325 I C -0.692 175.476 176.117 0.086 0.000 1.140 325 I CA -0.860 60.495 61.300 0.092 0.000 1.021 325 I CB 2.178 40.258 38.000 0.134 0.000 1.233 325 I HN 0.564 nan 8.210 nan 0.000 0.427 326 N N 3.691 122.463 118.700 0.119 0.000 2.366 326 N HA 0.349 5.089 4.740 0.000 0.000 0.277 326 N C 0.947 176.557 175.510 0.166 0.000 1.275 326 N CA 0.052 53.161 53.050 0.099 0.000 0.964 326 N CB 0.353 38.912 38.487 0.120 0.000 1.167 326 N HN 0.845 nan 8.380 nan 0.000 0.568 327 A N -0.729 122.176 122.820 0.141 0.000 1.908 327 A HA 0.002 4.322 4.320 0.000 0.000 0.218 327 A C 1.873 179.631 177.584 0.289 0.000 1.181 327 A CA 1.894 54.089 52.037 0.263 0.000 0.627 327 A CB -1.591 17.496 19.000 0.145 0.000 0.818 327 A HN 0.817 nan 8.150 nan 0.000 0.445 328 G N -1.678 107.221 108.800 0.166 0.000 2.956 328 G HA2 0.239 4.199 3.960 0.000 0.000 0.207 328 G HA3 0.239 4.199 3.960 0.000 0.000 0.207 328 G C 0.624 175.600 174.900 0.126 0.000 1.162 328 G CA 0.569 45.736 45.100 0.113 0.000 0.796 328 G HN 0.578 nan 8.290 nan 0.000 0.527 329 K N -0.908 119.601 120.400 0.181 0.000 3.423 329 K HA -0.146 4.174 4.320 0.000 0.000 0.306 329 K C -0.182 176.484 176.600 0.110 0.000 1.331 329 K CA 0.790 57.170 56.287 0.155 0.000 0.905 329 K CB -1.373 31.180 32.500 0.088 0.000 1.332 329 K HN 0.560 nan 8.250 nan 0.000 0.473 330 E N 1.564 121.834 120.200 0.117 0.000 2.301 330 E HA 0.140 4.490 4.350 0.000 0.000 0.275 330 E C 0.343 177.002 176.600 0.099 0.000 1.030 330 E CA -0.244 56.201 56.400 0.075 0.000 0.852 330 E CB 0.811 30.565 29.700 0.090 0.000 1.060 330 E HN 0.200 nan 8.360 nan 0.000 0.401 331 T N -0.534 114.049 114.554 0.048 0.000 2.902 331 T HA 0.283 4.633 4.350 0.000 0.000 0.301 331 T C 0.343 175.137 174.700 0.156 0.000 1.012 331 T CA -0.782 61.360 62.100 0.070 0.000 1.151 331 T CB 0.213 69.098 68.868 0.028 0.000 0.946 331 T HN 0.315 nan 8.240 nan 0.000 0.542 332 V N -0.325 119.674 119.914 0.142 0.000 3.156 332 V HA 0.961 5.081 4.120 0.000 0.000 0.310 332 V C -0.010 176.139 176.094 0.091 0.000 1.234 332 V CA -0.768 61.628 62.300 0.160 0.000 1.065 332 V CB 1.625 33.525 31.823 0.127 0.000 1.088 332 V HN 1.246 nan 8.190 nan 0.000 0.451 333 T N -0.762 113.828 114.554 0.060 0.000 2.940 333 T HA 0.866 5.216 4.350 0.000 0.000 0.288 333 T C -0.286 174.422 174.700 0.012 0.000 1.045 333 T CA -0.229 61.892 62.100 0.035 0.000 1.018 333 T CB 1.568 70.448 68.868 0.020 0.000 1.151 333 T HN 2.043 nan 8.240 nan 0.000 0.529 334 V N -0.369 119.549 119.914 0.007 0.000 2.628 334 V HA 0.711 4.831 4.120 0.000 0.000 0.306 334 V C -0.221 175.850 176.094 -0.038 0.000 1.045 334 V CA -1.268 61.011 62.300 -0.035 0.000 0.905 334 V CB 0.890 32.669 31.823 -0.072 0.000 0.997 334 V HN 0.963 nan 8.190 nan 0.000 0.436 335 L N 3.075 124.267 121.223 -0.051 0.000 2.475 335 L HA 0.477 4.817 4.340 0.000 0.000 0.253 335 L C -1.997 174.853 176.870 -0.034 0.000 1.198 335 L CA -1.637 53.178 54.840 -0.042 0.000 0.814 335 L CB 0.460 42.489 42.059 -0.050 0.000 1.134 335 L HN 0.454 nan 8.230 nan 0.000 0.478 336 P HA 0.086 nan 4.420 nan 0.000 0.266 336 P C 0.458 177.753 177.300 -0.008 0.000 1.195 336 P CA 0.462 63.554 63.100 -0.013 0.000 0.768 336 P CB 0.597 32.293 31.700 -0.007 0.000 0.838 337 G N 0.760 109.552 108.800 -0.013 0.000 2.143 337 G HA2 -0.081 3.879 3.960 0.000 0.000 0.248 337 G HA3 -0.081 3.879 3.960 0.000 0.000 0.248 337 G C 0.398 175.275 174.900 -0.039 0.000 0.991 337 G CA -0.033 45.059 45.100 -0.014 0.000 0.689 337 G HN 0.837 nan 8.290 nan 0.000 0.522 338 A N -0.411 122.362 122.820 -0.079 0.000 2.287 338 A HA 0.930 5.250 4.320 0.000 0.000 0.273 338 A C 0.715 178.162 177.584 -0.228 0.000 1.091 338 A CA 0.757 52.700 52.037 -0.156 0.000 0.817 338 A CB 0.958 19.821 19.000 -0.228 0.000 1.069 338 A HN 2.035 nan 8.150 nan 0.000 0.492 339 S N -0.910 114.615 115.700 -0.292 0.000 2.564 339 S HA 0.740 5.210 4.470 0.000 0.000 0.274 339 S C -1.421 172.911 174.600 -0.447 0.000 1.124 339 S CA -0.609 57.445 58.200 -0.244 0.000 0.869 339 S CB 0.867 64.071 63.200 0.006 0.000 1.105 339 S HN 0.517 nan 8.310 nan 0.000 0.472 340 Y N 1.122 121.370 120.300 -0.086 0.000 2.446 340 Y HA 0.806 5.356 4.550 0.000 0.000 0.338 340 Y C -0.231 175.542 175.900 -0.212 0.000 1.055 340 Y CA -1.088 56.809 58.100 -0.338 0.000 1.101 340 Y CB 1.561 39.873 38.460 -0.248 0.000 1.221 340 Y HN 0.862 nan 8.280 nan 0.000 0.460 341 F N -1.824 118.097 119.950 -0.049 0.000 2.713 341 F HA 0.687 5.214 4.527 0.001 0.000 0.311 341 F C -0.344 175.326 175.800 -0.217 0.000 1.141 341 F CA -1.664 56.239 58.000 -0.161 0.000 0.939 341 F CB 0.492 39.387 39.000 -0.175 0.000 1.325 341 F HN 0.363 nan 8.300 nan 0.000 0.453 342 S N -0.038 115.638 115.700 -0.040 0.000 2.617 342 S HA 0.263 4.733 4.470 0.000 0.000 0.259 342 S C 0.648 175.156 174.600 -0.154 0.000 1.301 342 S CA 0.080 58.163 58.200 -0.194 0.000 0.984 342 S CB 1.114 64.170 63.200 -0.241 0.000 0.954 342 S HN 0.692 nan 8.310 nan 0.000 0.572 343 S N 1.170 116.683 115.700 -0.311 0.000 2.406 343 S HA -0.084 4.386 4.470 0.000 0.000 0.228 343 S C 1.694 176.185 174.600 -0.182 0.000 1.020 343 S CA 0.959 58.948 58.200 -0.351 0.000 0.965 343 S CB -0.595 62.041 63.200 -0.940 0.000 0.798 343 S HN 0.911 nan 8.310 nan 0.000 0.488 344 D N 1.500 121.764 120.400 -0.225 0.000 2.144 344 D HA -0.152 4.488 4.640 0.000 0.000 0.200 344 D C 1.736 177.989 176.300 -0.078 0.000 0.978 344 D CA 1.026 54.951 54.000 -0.125 0.000 0.833 344 D CB -0.378 40.328 40.800 -0.156 0.000 0.961 344 D HN 0.317 nan 8.370 nan 0.000 0.470 345 E N 0.955 121.097 120.200 -0.098 0.000 2.107 345 E HA -0.111 4.239 4.350 0.000 0.000 0.191 345 E C 2.044 178.548 176.600 -0.160 0.000 0.982 345 E CA 1.130 57.450 56.400 -0.134 0.000 0.809 345 E CB -0.395 29.226 29.700 -0.132 0.000 0.756 345 E HN 0.147 nan 8.360 nan 0.000 0.459 346 S N -1.241 114.447 115.700 -0.021 0.000 2.382 346 S HA -0.112 4.359 4.470 0.000 0.000 0.228 346 S C 1.467 175.891 174.600 -0.293 0.000 1.027 346 S CA 1.161 59.321 58.200 -0.067 0.000 0.991 346 S CB -0.363 62.774 63.200 -0.105 0.000 0.823 346 S HN 0.356 nan 8.310 nan 0.000 0.469 347 F N 1.107 121.020 119.950 -0.061 0.000 2.754 347 F HA 0.452 4.979 4.527 0.000 0.000 0.297 347 F C 2.257 178.028 175.800 -0.047 0.000 1.122 347 F CA 0.209 58.186 58.000 -0.039 0.000 1.400 347 F CB -0.477 38.507 39.000 -0.027 0.000 1.117 347 F HN 0.245 nan 8.300 nan 0.000 0.587 348 A N 0.130 122.976 122.820 0.044 0.000 1.877 348 A HA -0.231 4.089 4.320 0.000 0.000 0.216 348 A C 2.274 179.852 177.584 -0.011 0.000 1.186 348 A CA 1.725 53.753 52.037 -0.015 0.000 0.620 348 A CB -0.715 18.227 19.000 -0.096 0.000 0.822 348 A HN 0.371 nan 8.150 nan 0.000 0.443 349 M N -0.572 118.955 119.600 -0.122 0.000 2.065 349 M HA -0.159 4.321 4.480 0.000 0.000 0.259 349 M C 2.030 178.345 176.300 0.024 0.000 1.069 349 M CA 1.995 57.209 55.300 -0.144 0.000 1.110 349 M CB -0.320 32.076 32.600 -0.340 0.000 1.328 349 M HN 0.459 nan 8.290 nan 0.000 0.405 350 I N -0.820 119.737 120.570 -0.021 0.000 2.163 350 I HA -0.305 3.865 4.170 0.000 0.000 0.240 350 I C 2.630 178.808 176.117 0.101 0.000 1.081 350 I CA 1.316 62.635 61.300 0.032 0.000 1.353 350 I CB -0.542 37.464 38.000 0.010 0.000 1.054 350 I HN 0.324 nan 8.210 nan 0.000 0.407 351 R N 0.983 121.572 120.500 0.148 0.000 2.152 351 R HA -0.129 4.211 4.340 0.000 0.000 0.232 351 R C 2.081 178.437 176.300 0.094 0.000 1.117 351 R CA 1.403 57.587 56.100 0.142 0.000 0.981 351 R CB -0.353 30.045 30.300 0.162 0.000 0.870 351 R HN 0.447 nan 8.270 nan 0.000 0.451 352 G N -1.207 107.648 108.800 0.092 0.000 2.744 352 G HA2 0.053 4.013 3.960 0.000 0.000 0.211 352 G HA3 0.053 4.013 3.960 0.000 0.000 0.211 352 G C 0.815 175.591 174.900 -0.208 0.000 1.143 352 G CA 0.469 45.579 45.100 0.016 0.000 0.788 352 G HN 0.524 nan 8.290 nan 0.000 0.534 353 G N -0.384 108.348 108.800 -0.115 0.000 2.132 353 G HA2 -0.259 3.701 3.960 0.000 0.000 0.234 353 G HA3 -0.259 3.701 3.960 0.000 0.000 0.234 353 G C 0.837 175.611 174.900 -0.210 0.000 0.989 353 G CA 0.481 45.495 45.100 -0.144 0.000 0.676 353 G HN 0.577 nan 8.290 nan 0.000 0.522 354 H N -0.877 118.152 119.070 -0.068 0.000 2.502 354 H HA 0.155 4.711 4.556 0.000 0.000 0.283 354 H C 1.388 176.650 175.328 -0.109 0.000 1.015 354 H CA 1.162 57.137 56.048 -0.122 0.000 1.298 354 H CB 0.402 30.041 29.762 -0.206 0.000 1.411 354 H HN 0.345 nan 8.280 nan 0.000 0.556 355 V N 2.241 122.181 119.914 0.044 0.000 2.498 355 V HA 0.007 4.128 4.120 0.000 0.000 0.279 355 V C 0.734 176.884 176.094 0.093 0.000 1.048 355 V CA -0.123 62.222 62.300 0.075 0.000 0.967 355 V CB 1.460 33.318 31.823 0.058 0.000 0.988 355 V HN 0.342 nan 8.190 nan 0.000 0.473 356 N N 2.854 121.641 118.700 0.145 0.000 2.250 356 N HA 0.117 4.857 4.740 0.000 0.000 0.181 356 N C -0.117 175.454 175.510 0.101 0.000 1.017 356 N CA 0.433 53.555 53.050 0.120 0.000 0.866 356 N CB 0.223 38.796 38.487 0.143 0.000 0.985 356 N HN 0.474 nan 8.380 nan 0.000 0.429 357 L N -0.333 120.960 121.223 0.116 0.000 2.482 357 L HA 0.410 4.750 4.340 0.000 0.000 0.263 357 L C -1.258 175.681 176.870 0.115 0.000 0.957 357 L CA -0.399 54.508 54.840 0.113 0.000 0.836 357 L CB 2.267 44.410 42.059 0.140 0.000 1.324 357 L HN -0.279 nan 8.230 nan 0.000 0.406 358 T N 4.764 119.375 114.554 0.095 0.000 2.807 358 T HA 0.613 4.963 4.350 0.000 0.000 0.279 358 T C -0.744 174.006 174.700 0.084 0.000 0.993 358 T CA -0.379 61.776 62.100 0.091 0.000 0.970 358 T CB 0.711 69.627 68.868 0.079 0.000 0.950 358 T HN 0.653 nan 8.240 nan 0.000 0.441 359 M N 5.951 125.606 119.600 0.092 0.000 2.066 359 M HA 0.554 5.034 4.480 0.000 0.000 0.340 359 M C -1.594 174.742 176.300 0.059 0.000 1.053 359 M CA -0.383 54.959 55.300 0.069 0.000 0.983 359 M CB 0.372 33.025 32.600 0.087 0.000 1.520 359 M HN 0.476 nan 8.290 nan 0.000 0.428 360 L N 3.962 125.213 121.223 0.047 0.000 2.362 360 L HA 0.722 5.062 4.340 0.000 0.000 0.275 360 L C 0.643 177.536 176.870 0.038 0.000 0.998 360 L CA -1.110 53.760 54.840 0.049 0.000 0.820 360 L CB 1.890 43.983 42.059 0.057 0.000 1.270 360 L HN 0.769 nan 8.230 nan 0.000 0.415 361 G N 1.699 110.524 108.800 0.042 0.000 2.594 361 G HA2 0.567 4.527 3.960 0.000 0.000 0.243 361 G HA3 0.567 4.527 3.960 0.000 0.000 0.243 361 G C -0.553 174.374 174.900 0.046 0.000 1.229 361 G CA 0.182 45.305 45.100 0.038 0.000 0.843 361 G HN 0.785 nan 8.290 nan 0.000 0.578 362 A N 0.832 123.674 122.820 0.035 0.000 2.594 362 A HA 0.681 5.001 4.320 0.000 0.000 0.291 362 A C 0.422 178.023 177.584 0.027 0.000 1.105 362 A CA -0.644 51.415 52.037 0.036 0.000 0.694 362 A CB 1.370 20.378 19.000 0.014 0.000 1.291 362 A HN 0.588 nan 8.150 nan 0.000 0.410 363 M N -0.527 119.090 119.600 0.029 0.000 2.730 363 M HA 0.216 4.696 4.480 0.000 0.000 0.258 363 M C 0.366 176.662 176.300 -0.008 0.000 1.279 363 M CA 0.946 56.253 55.300 0.012 0.000 1.183 363 M CB 0.494 33.103 32.600 0.014 0.000 1.291 363 M HN 0.727 nan 8.290 nan 0.000 0.518 364 Q N 0.036 119.831 119.800 -0.008 0.000 2.456 364 Q HA 0.663 5.004 4.340 0.000 0.000 0.284 364 Q C -1.548 174.432 176.000 -0.033 0.000 1.061 364 Q CA -0.691 55.094 55.803 -0.029 0.000 0.799 364 Q CB 3.931 32.656 28.738 -0.021 0.000 1.445 364 Q HN -0.039 nan 8.270 nan 0.000 0.411 365 V N 0.553 120.426 119.914 -0.070 0.000 2.888 365 V HA 0.477 4.597 4.120 0.000 0.000 0.309 365 V C -0.450 175.588 176.094 -0.094 0.000 1.114 365 V CA -0.717 61.538 62.300 -0.074 0.000 0.940 365 V CB 1.965 33.722 31.823 -0.109 0.000 1.021 365 V HN 0.833 nan 8.190 nan 0.000 0.426 366 S N 2.444 118.107 115.700 -0.063 0.000 2.681 366 S HA 0.343 4.813 4.470 0.000 0.000 0.270 366 S C 1.126 175.648 174.600 -0.130 0.000 1.209 366 S CA -0.050 58.107 58.200 -0.071 0.000 0.988 366 S CB 1.360 64.555 63.200 -0.007 0.000 1.006 366 S HN 0.805 nan 8.310 nan 0.000 0.558 367 K N 0.314 120.590 120.400 -0.206 0.000 2.063 367 K HA -0.107 4.213 4.320 0.000 0.000 0.208 367 K C 0.538 176.924 176.600 -0.356 0.000 1.048 367 K CA 1.677 57.746 56.287 -0.363 0.000 0.928 367 K CB -0.305 31.837 32.500 -0.598 0.000 0.713 367 K HN 0.779 nan 8.250 nan 0.000 0.442 368 Y N -0.564 119.736 120.300 -0.000 0.000 2.532 368 Y HA 0.267 4.817 4.550 0.000 0.000 0.283 368 Y C 1.038 176.944 175.900 0.010 0.000 1.181 368 Y CA 0.126 58.232 58.100 0.011 0.000 1.256 368 Y CB 0.859 39.328 38.460 0.014 0.000 1.112 368 Y HN 0.337 nan 8.280 nan 0.000 0.521 369 G N -0.346 108.507 108.800 0.088 0.000 2.141 369 G HA2 -0.240 3.720 3.960 0.000 0.000 0.231 369 G HA3 -0.240 3.720 3.960 0.000 0.000 0.231 369 G C -0.461 174.474 174.900 0.058 0.000 0.984 369 G CA -0.264 44.872 45.100 0.059 0.000 0.660 369 G HN 0.243 nan 8.290 nan 0.000 0.525 370 D N 0.067 120.505 120.400 0.065 0.000 2.455 370 D HA 0.425 5.065 4.640 0.000 0.000 0.241 370 D C 0.505 176.831 176.300 0.045 0.000 1.138 370 D CA 0.075 54.110 54.000 0.059 0.000 0.877 370 D CB 1.756 42.593 40.800 0.061 0.000 1.187 370 D HN 0.310 nan 8.370 nan 0.000 0.451 371 L N 1.175 122.435 121.223 0.061 0.000 2.331 371 L HA 0.671 5.011 4.340 0.000 0.000 0.275 371 L C -1.068 175.864 176.870 0.104 0.000 1.022 371 L CA -0.750 54.131 54.840 0.067 0.000 0.812 371 L CB 1.647 43.750 42.059 0.074 0.000 1.257 371 L HN 0.432 nan 8.230 nan 0.000 0.435 372 A N 3.527 126.407 122.820 0.100 0.000 2.442 372 A HA 0.633 4.954 4.320 0.000 0.000 0.284 372 A C -0.695 176.963 177.584 0.123 0.000 1.058 372 A CA -0.294 51.823 52.037 0.132 0.000 0.738 372 A CB 0.610 19.645 19.000 0.059 0.000 1.242 372 A HN 0.817 nan 8.150 nan 0.000 0.421 373 N N 1.289 120.120 118.700 0.218 0.000 2.261 373 N HA -0.019 4.721 4.740 0.000 0.000 0.241 373 N C 0.268 175.944 175.510 0.277 0.000 1.374 373 N CA 0.227 53.388 53.050 0.185 0.000 0.802 373 N CB -0.125 38.456 38.487 0.156 0.000 1.339 373 N HN 0.845 nan 8.380 nan 0.000 0.498 374 W N 0.086 121.433 121.300 0.078 0.000 2.904 374 W HA 0.563 5.224 4.660 0.000 0.000 0.265 374 W C -0.458 176.120 176.519 0.097 0.000 1.138 374 W CA -0.243 57.163 57.345 0.103 0.000 1.455 374 W CB 0.425 29.944 29.460 0.098 0.000 0.924 374 W HN -0.049 nan 8.180 nan 0.000 0.619 375 M N 1.434 120.769 119.600 -0.441 0.000 2.322 375 M HA 0.431 4.912 4.480 0.000 0.000 0.285 375 M C -2.153 173.960 176.300 -0.311 0.000 1.119 375 M CA -0.477 54.578 55.300 -0.409 0.000 0.953 375 M CB 2.500 34.665 32.600 -0.724 0.000 1.701 375 M HN -0.112 nan 8.290 nan 0.000 0.479 376 I N 6.230 126.705 120.570 -0.158 0.000 2.307 376 I HA 0.359 4.529 4.170 0.000 0.000 0.287 376 I C -2.146 173.908 176.117 -0.104 0.000 1.054 376 I CA -1.895 59.333 61.300 -0.120 0.000 1.218 376 I CB 1.031 38.989 38.000 -0.071 0.000 1.398 376 I HN 0.408 nan 8.210 nan 0.000 0.475 377 P HA -0.013 nan 4.420 nan 0.000 0.260 377 P C 0.988 178.239 177.300 -0.081 0.000 1.185 377 P CA 0.837 63.895 63.100 -0.070 0.000 0.763 377 P CB 0.487 32.153 31.700 -0.056 0.000 0.776 378 G N 2.937 111.667 108.800 -0.117 0.000 2.184 378 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 378 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 378 G C 0.846 175.647 174.900 -0.163 0.000 0.975 378 G CA 0.716 45.681 45.100 -0.227 0.000 0.642 378 G HN 0.538 nan 8.290 nan 0.000 0.536 379 K N -1.883 118.457 120.400 -0.100 0.000 2.524 379 K HA 0.494 4.815 4.320 0.000 0.000 0.210 379 K C -0.146 176.431 176.600 -0.039 0.000 1.340 379 K CA 0.089 56.334 56.287 -0.070 0.000 0.880 379 K CB 0.547 33.011 32.500 -0.060 0.000 1.616 379 K HN 0.209 nan 8.250 nan 0.000 0.457 380 L N 1.860 123.067 121.223 -0.027 0.000 2.404 380 L HA 0.364 4.704 4.340 0.000 0.000 0.272 380 L C -1.573 175.309 176.870 0.019 0.000 0.980 380 L CA -0.607 54.232 54.840 -0.001 0.000 0.836 380 L CB 2.043 44.099 42.059 -0.004 0.000 1.238 380 L HN -0.176 nan 8.230 nan 0.000 0.408 381 V N 6.615 126.569 119.914 0.067 0.000 2.293 381 V HA 0.411 4.531 4.120 0.000 0.000 0.275 381 V C 0.794 176.907 176.094 0.032 0.000 1.021 381 V CA -0.545 61.827 62.300 0.120 0.000 0.815 381 V CB 0.825 32.835 31.823 0.312 0.000 1.025 381 V HN 0.721 nan 8.190 nan 0.000 0.448 382 K N 2.869 123.298 120.400 0.048 0.000 2.141 382 K HA 0.364 4.684 4.320 0.000 0.000 0.202 382 K C 1.013 177.618 176.600 0.009 0.000 1.045 382 K CA 0.964 57.245 56.287 -0.010 0.000 0.971 382 K CB 0.300 32.941 32.500 0.234 0.000 0.795 382 K HN 0.960 nan 8.250 nan 0.000 0.459 383 G N 1.910 110.900 108.800 0.318 0.000 2.692 383 G HA2 -0.181 3.779 3.960 0.000 0.000 0.686 383 G HA3 -0.181 3.779 3.960 0.000 0.000 0.686 383 G C 0.452 175.645 174.900 0.489 0.000 1.243 383 G CA 0.048 45.400 45.100 0.420 0.000 0.782 383 G HN 0.090 nan 8.290 nan 0.000 0.625 384 M N 1.101 120.844 119.600 0.239 0.000 2.419 384 M HA 0.284 4.764 4.480 0.000 0.000 0.264 384 M C 1.739 178.088 176.300 0.081 0.000 1.082 384 M CA 2.395 57.735 55.300 0.067 0.000 1.119 384 M CB -1.809 30.566 32.600 -0.376 0.000 1.398 384 M HN 2.782 nan 8.290 nan 0.000 0.453 385 G N 1.254 110.120 108.800 0.110 0.000 2.596 385 G HA2 -0.328 3.632 3.960 0.000 0.000 0.295 385 G HA3 -0.328 3.632 3.960 0.000 0.000 0.295 385 G C 0.707 175.656 174.900 0.081 0.000 1.240 385 G CA 0.640 45.796 45.100 0.094 0.000 0.985 385 G HN 0.827 nan 8.290 nan 0.000 0.555 386 G N 0.152 109.071 108.800 0.198 0.000 2.985 386 G HA2 0.490 4.450 3.960 0.000 0.000 0.209 386 G HA3 0.490 4.450 3.960 0.000 0.000 0.209 386 G C 1.734 176.765 174.900 0.218 0.000 1.165 386 G CA 1.780 47.068 45.100 0.313 0.000 0.776 386 G HN 1.674 nan 8.290 nan 0.000 0.541 387 A N 0.785 123.675 122.820 0.116 0.000 1.972 387 A HA 0.019 4.339 4.320 0.000 0.000 0.219 387 A C 2.322 179.944 177.584 0.063 0.000 1.169 387 A CA 1.268 53.361 52.037 0.093 0.000 0.635 387 A CB -0.274 18.776 19.000 0.083 0.000 0.810 387 A HN 0.401 nan 8.150 nan 0.000 0.446 388 M N -0.698 118.905 119.600 0.005 0.000 2.254 388 M HA -0.108 4.372 4.480 0.000 0.000 0.265 388 M C 1.231 177.553 176.300 0.037 0.000 1.066 388 M CA 1.261 56.550 55.300 -0.018 0.000 1.123 388 M CB -0.474 32.060 32.600 -0.109 0.000 1.388 388 M HN 0.395 nan 8.290 nan 0.000 0.425 389 D N 0.588 121.031 120.400 0.071 0.000 2.123 389 D HA -0.061 4.579 4.640 0.000 0.000 0.200 389 D C 2.086 178.490 176.300 0.174 0.000 0.976 389 D CA 1.181 55.267 54.000 0.143 0.000 0.831 389 D CB -0.050 40.886 40.800 0.226 0.000 0.974 389 D HN 0.347 nan 8.370 nan 0.000 0.469 390 L N 1.057 122.387 121.223 0.178 0.000 2.141 390 L HA -0.118 4.222 4.340 0.000 0.000 0.209 390 L C 2.465 179.393 176.870 0.096 0.000 1.094 390 L CA 0.682 55.603 54.840 0.135 0.000 0.763 390 L CB -0.233 41.901 42.059 0.125 0.000 0.908 390 L HN 0.003 nan 8.230 nan 0.000 0.437 391 V N -4.486 115.479 119.914 0.086 0.000 3.623 391 V HA 0.013 4.133 4.120 0.000 0.000 0.271 391 V C 2.292 178.425 176.094 0.064 0.000 1.248 391 V CA 0.913 63.255 62.300 0.070 0.000 1.156 391 V CB -0.190 31.672 31.823 0.066 0.000 0.870 391 V HN 0.449 nan 8.190 nan 0.000 0.453 392 S N 0.158 115.900 115.700 0.070 0.000 2.436 392 S HA 0.014 4.484 4.470 0.000 0.000 0.228 392 S C 1.370 175.997 174.600 0.046 0.000 1.014 392 S CA 0.920 59.156 58.200 0.060 0.000 0.950 392 S CB -0.457 62.789 63.200 0.077 0.000 0.784 392 S HN 0.626 nan 8.310 nan 0.000 0.504 393 S N 0.881 116.614 115.700 0.055 0.000 2.474 393 S HA 0.629 5.099 4.470 0.000 0.000 0.276 393 S C 1.155 175.772 174.600 0.028 0.000 1.227 393 S CA -0.137 58.087 58.200 0.041 0.000 1.050 393 S CB 0.808 64.032 63.200 0.041 0.000 0.939 393 S HN 0.565 nan 8.310 nan 0.000 0.490 394 A N 5.671 128.502 122.820 0.017 0.000 2.019 394 A HA -0.035 4.285 4.320 0.000 0.000 0.219 394 A C 1.936 179.529 177.584 0.014 0.000 1.164 394 A CA 1.196 53.241 52.037 0.014 0.000 0.644 394 A CB -0.288 18.716 19.000 0.007 0.000 0.805 394 A HN 0.892 nan 8.150 nan 0.000 0.449 395 K N -0.316 120.087 120.400 0.005 0.000 2.486 395 K HA 0.021 4.341 4.320 0.000 0.000 0.194 395 K C -0.358 176.251 176.600 0.016 0.000 1.033 395 K CA 0.612 56.899 56.287 -0.000 0.000 1.004 395 K CB 0.049 32.531 32.500 -0.031 0.000 0.798 395 K HN 0.343 nan 8.250 nan 0.000 0.495 396 T N 1.610 116.180 114.554 0.027 0.000 2.771 396 T HA 0.151 4.502 4.350 0.000 0.000 0.281 396 T C -0.440 174.289 174.700 0.048 0.000 0.982 396 T CA -0.669 61.457 62.100 0.043 0.000 0.978 396 T CB 1.846 70.743 68.868 0.049 0.000 0.930 396 T HN 0.010 nan 8.240 nan 0.000 0.447 397 K N 2.771 123.203 120.400 0.053 0.000 2.270 397 K HA 0.439 4.759 4.320 0.000 0.000 0.276 397 K C -0.945 175.689 176.600 0.055 0.000 1.023 397 K CA -0.454 55.864 56.287 0.051 0.000 0.955 397 K CB 0.555 33.085 32.500 0.051 0.000 0.975 397 K HN 0.331 nan 8.250 nan 0.000 0.471 398 V N 4.711 124.655 119.914 0.050 0.000 2.409 398 V HA 0.291 4.411 4.120 0.000 0.000 0.291 398 V C -0.622 175.496 176.094 0.039 0.000 1.020 398 V CA -0.921 61.409 62.300 0.049 0.000 0.848 398 V CB 1.589 33.442 31.823 0.050 0.000 0.990 398 V HN 0.502 nan 8.190 nan 0.000 0.430 399 V N 5.670 125.604 119.914 0.034 0.000 2.409 399 V HA 0.437 4.557 4.120 0.000 0.000 0.291 399 V C -0.161 175.941 176.094 0.012 0.000 1.020 399 V CA -0.638 61.671 62.300 0.016 0.000 0.848 399 V CB 2.084 33.905 31.823 -0.004 0.000 0.990 399 V HN 0.605 nan 8.190 nan 0.000 0.430 400 V N 4.459 124.377 119.914 0.006 0.000 2.383 400 V HA 0.403 4.523 4.120 0.000 0.000 0.275 400 V C 0.551 176.637 176.094 -0.013 0.000 1.036 400 V CA -0.295 62.005 62.300 0.001 0.000 0.889 400 V CB 1.767 33.586 31.823 -0.006 0.000 0.985 400 V HN 1.014 nan 8.190 nan 0.000 0.459 401 T N 4.015 118.559 114.554 -0.016 0.000 2.947 401 T HA 0.742 5.092 4.350 0.000 0.000 0.337 401 T C -0.574 174.113 174.700 -0.023 0.000 1.139 401 T CA -0.654 61.428 62.100 -0.031 0.000 0.992 401 T CB 0.370 69.210 68.868 -0.047 0.000 1.043 401 T HN 0.655 nan 8.240 nan 0.000 0.498 402 M N 0.230 119.814 119.600 -0.026 0.000 2.593 402 M HA 0.690 5.170 4.480 0.000 0.000 0.290 402 M C -0.802 175.488 176.300 -0.018 0.000 1.244 402 M CA -1.066 54.222 55.300 -0.021 0.000 0.857 402 M CB 1.771 34.354 32.600 -0.027 0.000 1.738 402 M HN 0.146 nan 8.290 nan 0.000 0.461 403 E N 0.589 120.786 120.200 -0.005 0.000 2.415 403 E HA -0.021 4.329 4.350 0.000 0.000 0.262 403 E C 0.028 176.651 176.600 0.039 0.000 1.038 403 E CA 0.291 56.702 56.400 0.019 0.000 0.921 403 E CB 0.754 30.467 29.700 0.021 0.000 0.950 403 E HN 0.774 nan 8.360 nan 0.000 0.438 404 H N 1.070 120.137 119.070 -0.006 0.000 2.363 404 H HA 0.020 4.576 4.556 0.000 0.000 0.301 404 H C -0.101 175.236 175.328 0.016 0.000 1.074 404 H CA 1.082 57.133 56.048 0.005 0.000 1.354 404 H CB 0.546 30.325 29.762 0.027 0.000 1.397 404 H HN 0.180 nan 8.280 nan 0.000 0.516 405 S N -0.524 115.292 115.700 0.193 0.000 2.542 405 S HA 0.670 5.140 4.470 0.000 0.000 0.293 405 S C -0.563 174.084 174.600 0.079 0.000 1.089 405 S CA -0.504 57.788 58.200 0.153 0.000 0.961 405 S CB 2.010 65.323 63.200 0.190 0.000 1.062 405 S HN 0.566 nan 8.310 nan 0.000 0.483 406 A N 2.229 125.082 122.820 0.056 0.000 2.275 406 A HA 0.541 4.862 4.320 0.000 0.000 0.282 406 A C 0.004 177.600 177.584 0.021 0.000 1.275 406 A CA -0.453 51.600 52.037 0.027 0.000 0.842 406 A CB -0.037 18.971 19.000 0.013 0.000 1.280 406 A HN 0.769 nan 8.150 nan 0.000 0.508 407 K N -0.613 119.792 120.400 0.009 0.000 2.527 407 K HA 0.307 4.627 4.320 0.000 0.000 0.278 407 K C 1.004 177.601 176.600 -0.004 0.000 0.981 407 K CA 1.319 57.607 56.287 0.003 0.000 1.009 407 K CB -0.059 32.440 32.500 -0.002 0.000 0.895 407 K HN 1.469 nan 8.250 nan 0.000 0.493 408 G N 2.680 111.478 108.800 -0.003 0.000 2.221 408 G HA2 -0.350 3.610 3.960 0.000 0.000 0.265 408 G HA3 -0.350 3.610 3.960 0.000 0.000 0.265 408 G C 0.165 175.057 174.900 -0.014 0.000 1.041 408 G CA 0.391 45.484 45.100 -0.011 0.000 0.807 408 G HN 0.848 nan 8.290 nan 0.000 0.502 409 N N -2.112 116.591 118.700 0.005 0.000 2.727 409 N HA -0.092 4.648 4.740 0.000 0.000 0.249 409 N C 0.597 176.098 175.510 -0.015 0.000 1.048 409 N CA 2.006 55.068 53.050 0.020 0.000 0.714 409 N CB -1.183 37.318 38.487 0.023 0.000 0.959 409 N HN 1.913 nan 8.380 nan 0.000 0.544 410 A N 0.569 123.373 122.820 -0.026 0.000 2.327 410 A HA 0.469 4.789 4.320 0.000 0.000 0.283 410 A C 0.088 177.683 177.584 0.019 0.000 1.127 410 A CA -0.378 51.608 52.037 -0.085 0.000 0.810 410 A CB 0.323 19.289 19.000 -0.058 0.000 1.066 410 A HN 0.438 nan 8.150 nan 0.000 0.492 411 H N 1.062 120.141 119.070 0.016 0.000 2.790 411 H HA 0.170 4.726 4.556 0.000 0.000 0.358 411 H C 0.556 175.868 175.328 -0.026 0.000 1.103 411 H CA 0.292 56.345 56.048 0.008 0.000 1.426 411 H CB 0.912 30.677 29.762 0.004 0.000 1.424 411 H HN 0.759 nan 8.280 nan 0.000 0.599 412 K N 1.524 121.964 120.400 0.066 0.000 2.403 412 K HA 0.252 4.573 4.320 0.000 0.000 0.199 412 K C 0.353 176.890 176.600 -0.104 0.000 1.199 412 K CA 0.136 56.405 56.287 -0.030 0.000 0.924 412 K CB 0.823 33.288 32.500 -0.059 0.000 1.137 412 K HN 0.321 nan 8.250 nan 0.000 0.510 413 I N 3.551 123.999 120.570 -0.204 0.000 2.395 413 I HA 0.199 4.369 4.170 0.000 0.000 0.289 413 I C 0.035 176.037 176.117 -0.192 0.000 1.023 413 I CA -0.053 61.078 61.300 -0.281 0.000 1.350 413 I CB 0.783 38.471 38.000 -0.520 0.000 1.409 413 I HN 0.143 nan 8.210 nan 0.000 0.507 414 M N 2.689 122.194 119.600 -0.158 0.000 3.012 414 M HA 0.406 4.886 4.480 0.000 0.000 0.272 414 M C -0.256 175.982 176.300 -0.103 0.000 1.187 414 M CA -0.823 54.418 55.300 -0.098 0.000 0.813 414 M CB 1.513 34.095 32.600 -0.030 0.000 1.626 414 M HN 0.229 nan 8.290 nan 0.000 0.507 415 E N 1.174 121.329 120.200 -0.074 0.000 2.051 415 E HA 0.010 4.360 4.350 0.000 0.000 0.192 415 E C 0.016 176.579 176.600 -0.061 0.000 0.991 415 E CA 1.575 57.924 56.400 -0.085 0.000 0.799 415 E CB 0.228 29.903 29.700 -0.042 0.000 0.748 415 E HN 0.477 nan 8.360 nan 0.000 0.449 416 K N -0.614 119.772 120.400 -0.024 0.000 2.508 416 K HA 0.271 4.591 4.320 0.000 0.000 0.260 416 K C -1.407 175.191 176.600 -0.003 0.000 0.949 416 K CA -0.592 55.695 56.287 -0.000 0.000 0.834 416 K CB 2.134 34.646 32.500 0.020 0.000 1.365 416 K HN -0.044 nan 8.250 nan 0.000 0.437 417 C N 2.303 121.605 119.300 0.004 0.000 2.514 417 C HA 0.151 4.612 4.460 0.000 0.000 0.392 417 C C 1.913 176.902 174.990 -0.000 0.000 1.294 417 C CA -0.313 58.705 59.018 0.000 0.000 1.957 417 C CB 0.349 28.095 27.740 0.010 0.000 2.541 417 C HN 0.936 nan 8.230 nan 0.000 0.569 418 T N 0.695 115.244 114.554 -0.009 0.000 3.044 418 T HA 0.143 4.493 4.350 0.000 0.000 0.255 418 T C 0.563 175.245 174.700 -0.030 0.000 1.073 418 T CA 0.392 62.483 62.100 -0.015 0.000 1.125 418 T CB -0.078 68.781 68.868 -0.016 0.000 0.908 418 T HN 0.535 nan 8.240 nan 0.000 0.480 419 L N 1.712 122.910 121.223 -0.041 0.000 2.456 419 L HA 0.423 4.763 4.340 0.000 0.000 0.257 419 L C -2.268 174.559 176.870 -0.072 0.000 1.162 419 L CA -2.599 52.192 54.840 -0.081 0.000 0.808 419 L CB 0.005 42.006 42.059 -0.097 0.000 1.136 419 L HN -0.044 nan 8.230 nan 0.000 0.466 420 P HA 0.101 nan 4.420 nan 0.000 0.268 420 P C -0.708 176.673 177.300 0.137 0.000 1.204 420 P CA -0.044 63.027 63.100 -0.050 0.000 0.768 420 P CB 0.372 31.908 31.700 -0.274 0.000 0.842 421 L N 2.387 123.756 121.223 0.244 0.000 2.397 421 L HA 0.102 4.442 4.340 0.000 0.000 0.271 421 L C 1.593 178.709 176.870 0.409 0.000 1.148 421 L CA 0.131 55.122 54.840 0.252 0.000 0.825 421 L CB 0.239 42.379 42.059 0.135 0.000 1.117 421 L HN 0.443 nan 8.230 nan 0.000 0.456 422 T N 0.753 115.493 114.554 0.309 0.000 2.894 422 T HA 0.134 4.485 4.350 0.000 0.000 0.258 422 T C 0.598 175.343 174.700 0.076 0.000 1.043 422 T CA 0.782 62.987 62.100 0.175 0.000 1.141 422 T CB 0.246 69.222 68.868 0.180 0.000 0.873 422 T HN 0.811 nan 8.240 nan 0.000 0.449 423 G N 0.311 109.163 108.800 0.087 0.000 2.673 423 G HA2 0.557 4.517 3.960 0.000 0.000 0.292 423 G HA3 0.557 4.517 3.960 0.000 0.000 0.292 423 G C -1.893 173.043 174.900 0.061 0.000 1.450 423 G CA -0.890 44.246 45.100 0.061 0.000 0.837 423 G HN 0.025 nan 8.290 nan 0.000 0.505 424 K N 1.071 121.501 120.400 0.049 0.000 2.211 424 K HA 0.362 4.682 4.320 0.000 0.000 0.275 424 K C -0.064 176.573 176.600 0.062 0.000 1.024 424 K CA -0.360 55.956 56.287 0.049 0.000 0.887 424 K CB 1.194 33.707 32.500 0.021 0.000 1.084 424 K HN 0.648 nan 8.250 nan 0.000 0.463 425 Q N 0.614 120.457 119.800 0.072 0.000 2.447 425 Q HA -0.246 4.094 4.340 0.000 0.000 0.348 425 Q C 0.414 176.454 176.000 0.067 0.000 1.421 425 Q CA 0.481 56.331 55.803 0.079 0.000 0.978 425 Q CB -1.841 26.939 28.738 0.070 0.000 1.191 425 Q HN 0.931 nan 8.270 nan 0.000 0.371 426 C N -4.667 114.671 119.300 0.063 0.000 3.449 426 C HA 0.417 4.877 4.460 0.000 0.000 0.404 426 C C 0.924 175.946 174.990 0.053 0.000 1.383 426 C CA -0.246 58.806 59.018 0.057 0.000 1.936 426 C CB -0.035 27.740 27.740 0.059 0.000 2.738 426 C HN 0.318 nan 8.230 nan 0.000 0.663 427 V N 3.719 123.663 119.914 0.051 0.000 2.530 427 V HA 0.214 4.334 4.120 0.000 0.000 0.282 427 V C 0.463 176.585 176.094 0.045 0.000 1.048 427 V CA 0.730 63.056 62.300 0.042 0.000 0.997 427 V CB 0.833 32.673 31.823 0.028 0.000 0.987 427 V HN 0.510 nan 8.190 nan 0.000 0.477 428 N N 2.727 121.453 118.700 0.043 0.000 2.454 428 N HA 0.197 4.937 4.740 0.000 0.000 0.177 428 N C 0.609 176.147 175.510 0.047 0.000 1.049 428 N CA -0.037 53.041 53.050 0.046 0.000 0.887 428 N CB 0.507 39.020 38.487 0.043 0.000 1.095 428 N HN 0.596 nan 8.380 nan 0.000 0.446 429 R N 0.495 121.019 120.500 0.040 0.000 2.740 429 R HA 0.537 4.877 4.340 0.000 0.000 0.273 429 R C -1.939 174.385 176.300 0.040 0.000 0.998 429 R CA -0.516 55.611 56.100 0.046 0.000 0.900 429 R CB 1.457 31.775 30.300 0.029 0.000 1.223 429 R HN -0.080 nan 8.270 nan 0.000 0.466 430 I N 5.049 125.662 120.570 0.073 0.000 2.439 430 I HA 0.377 4.548 4.170 0.000 0.000 0.285 430 I C -0.548 175.633 176.117 0.107 0.000 1.021 430 I CA -0.597 60.740 61.300 0.061 0.000 1.091 430 I CB 1.912 39.917 38.000 0.008 0.000 1.242 430 I HN 0.423 nan 8.210 nan 0.000 0.439 431 I N 6.011 126.605 120.570 0.040 0.000 2.362 431 I HA 0.390 4.560 4.170 0.000 0.000 0.289 431 I C 0.400 176.526 176.117 0.016 0.000 0.994 431 I CA -0.217 61.096 61.300 0.021 0.000 1.158 431 I CB 1.828 39.804 38.000 -0.040 0.000 1.315 431 I HN 0.616 nan 8.210 nan 0.000 0.451 432 T N 0.889 115.477 114.554 0.056 0.000 2.807 432 T HA 0.270 4.620 4.350 0.000 0.000 0.277 432 T C 0.835 175.524 174.700 -0.019 0.000 1.006 432 T CA -0.645 61.487 62.100 0.053 0.000 1.006 432 T CB 1.736 70.718 68.868 0.191 0.000 1.274 432 T HN 0.612 nan 8.240 nan 0.000 0.569 433 E N 0.348 120.517 120.200 -0.052 0.000 2.427 433 E HA -0.010 4.340 4.350 0.000 0.000 0.196 433 E C 1.139 177.606 176.600 -0.222 0.000 1.028 433 E CA 0.834 57.110 56.400 -0.208 0.000 0.864 433 E CB -0.083 29.496 29.700 -0.202 0.000 0.813 433 E HN 0.731 nan 8.360 nan 0.000 0.514 434 K N -0.014 120.377 120.400 -0.016 0.000 2.287 434 K HA 0.365 4.685 4.320 0.000 0.000 0.199 434 K C 0.706 177.363 176.600 0.095 0.000 1.061 434 K CA 0.764 57.071 56.287 0.033 0.000 0.976 434 K CB 0.825 33.244 32.500 -0.134 0.000 0.898 434 K HN 0.159 nan 8.250 nan 0.000 0.492 435 A N 0.365 123.251 122.820 0.111 0.000 2.564 435 A HA 0.593 4.913 4.320 0.000 0.000 0.291 435 A C -1.651 175.906 177.584 -0.045 0.000 1.102 435 A CA -0.667 51.351 52.037 -0.032 0.000 0.660 435 A CB 1.481 20.341 19.000 -0.233 0.000 1.283 435 A HN -0.120 nan 8.150 nan 0.000 0.430 436 V N 0.241 120.001 119.914 -0.257 0.000 2.638 436 V HA 0.644 4.764 4.120 0.000 0.000 0.306 436 V C -1.389 174.499 176.094 -0.343 0.000 1.052 436 V CA -0.242 61.972 62.300 -0.144 0.000 0.885 436 V CB 1.215 32.987 31.823 -0.085 0.000 0.999 436 V HN 0.671 nan 8.190 nan 0.000 0.424 437 F N 1.462 121.374 119.950 -0.064 0.000 2.507 437 F HA 0.515 5.042 4.527 0.000 0.000 0.325 437 F C 0.219 175.999 175.800 -0.034 0.000 1.116 437 F CA -0.680 57.280 58.000 -0.065 0.000 0.930 437 F CB 1.721 40.664 39.000 -0.096 0.000 1.146 437 F HN 0.375 nan 8.300 nan 0.000 0.447 438 D N 2.514 122.996 120.400 0.137 0.000 2.277 438 D HA 0.337 4.977 4.640 0.000 0.000 0.249 438 D C -0.689 175.684 176.300 0.122 0.000 1.134 438 D CA 0.131 54.191 54.000 0.101 0.000 0.863 438 D CB 1.821 42.661 40.800 0.066 0.000 1.143 438 D HN 0.097 nan 8.370 nan 0.000 0.458 439 V N 3.431 123.402 119.914 0.096 0.000 2.328 439 V HA 0.192 4.312 4.120 0.000 0.000 0.278 439 V C 0.059 176.207 176.094 0.090 0.000 1.021 439 V CA -0.798 61.554 62.300 0.086 0.000 0.838 439 V CB 1.568 33.427 31.823 0.060 0.000 0.999 439 V HN 0.396 nan 8.190 nan 0.000 0.447 440 D N 3.175 123.640 120.400 0.109 0.000 2.163 440 D HA 0.356 4.997 4.640 0.000 0.000 0.248 440 D C 1.360 177.759 176.300 0.165 0.000 1.035 440 D CA -0.722 53.346 54.000 0.115 0.000 0.872 440 D CB 1.559 42.423 40.800 0.107 0.000 1.183 440 D HN 0.532 nan 8.370 nan 0.000 0.445 441 R N 2.380 122.955 120.500 0.126 0.000 2.115 441 R HA -0.027 4.313 4.340 0.000 0.000 0.230 441 R C 0.977 177.314 176.300 0.062 0.000 1.111 441 R CA 0.991 57.164 56.100 0.122 0.000 0.976 441 R CB 0.075 30.407 30.300 0.054 0.000 0.870 441 R HN 0.249 nan 8.270 nan 0.000 0.445 442 K N 0.556 120.987 120.400 0.051 0.000 2.240 442 K HA 0.140 4.460 4.320 0.000 0.000 0.202 442 K C 1.741 178.413 176.600 0.121 0.000 1.053 442 K CA 0.575 56.845 56.287 -0.028 0.000 0.973 442 K CB 0.411 32.899 32.500 -0.021 0.000 0.924 442 K HN 0.026 nan 8.250 nan 0.000 0.477 443 K N 0.398 120.898 120.400 0.167 0.000 2.418 443 K HA 0.108 4.428 4.320 0.000 0.000 0.195 443 K C 0.662 177.401 176.600 0.232 0.000 1.035 443 K CA 0.424 56.820 56.287 0.181 0.000 1.003 443 K CB 0.604 33.173 32.500 0.115 0.000 0.793 443 K HN 0.322 nan 8.250 nan 0.000 0.494 444 G N 1.569 110.552 108.800 0.306 0.000 2.593 444 G HA2 -0.288 3.672 3.960 0.000 0.000 0.237 444 G HA3 -0.288 3.672 3.960 0.000 0.000 0.237 444 G C -0.447 174.508 174.900 0.090 0.000 1.312 444 G CA -0.754 44.418 45.100 0.121 0.000 0.896 444 G HN 0.098 nan 8.290 nan 0.000 0.574 445 L N 0.400 121.655 121.223 0.053 0.000 2.452 445 L HA 0.583 4.923 4.340 0.000 0.000 0.267 445 L C 0.607 177.605 176.870 0.214 0.000 1.188 445 L CA 0.130 55.054 54.840 0.139 0.000 0.821 445 L CB 1.139 43.282 42.059 0.140 0.000 1.102 445 L HN 0.700 nan 8.230 nan 0.000 0.470 446 T N 2.877 117.575 114.554 0.240 0.000 3.143 446 T HA 0.262 4.612 4.350 0.000 0.000 0.312 446 T C -0.746 174.022 174.700 0.114 0.000 0.986 446 T CA -0.502 61.713 62.100 0.191 0.000 1.024 446 T CB 1.377 70.315 68.868 0.117 0.000 1.030 446 T HN 0.212 nan 8.240 nan 0.000 0.448 447 L N 5.850 127.100 121.223 0.045 0.000 2.456 447 L HA 0.428 4.768 4.340 0.000 0.000 0.277 447 L C 0.999 177.781 176.870 -0.147 0.000 1.124 447 L CA 0.222 54.895 54.840 -0.279 0.000 0.880 447 L CB -0.180 41.676 42.059 -0.339 0.000 1.192 447 L HN 0.781 nan 8.230 nan 0.000 0.463 448 I N 0.138 120.605 120.570 -0.173 0.000 3.616 448 I HA 0.364 4.535 4.170 0.000 0.000 0.296 448 I C 0.351 176.411 176.117 -0.095 0.000 1.226 448 I CA -0.036 61.211 61.300 -0.088 0.000 1.394 448 I CB 0.139 38.110 38.000 -0.048 0.000 1.171 448 I HN 0.462 nan 8.210 nan 0.000 0.442 449 E N 1.268 121.385 120.200 -0.139 0.000 2.393 449 E HA 0.718 5.068 4.350 0.000 0.000 0.265 449 E C -1.669 174.848 176.600 -0.138 0.000 0.941 449 E CA -0.969 55.370 56.400 -0.101 0.000 0.801 449 E CB 3.158 32.823 29.700 -0.059 0.000 1.313 449 E HN 0.047 nan 8.360 nan 0.000 0.435 450 L N 0.974 122.159 121.223 -0.063 0.000 2.676 450 L HA 0.245 4.585 4.340 0.000 0.000 0.262 450 L C -1.526 175.379 176.870 0.059 0.000 0.932 450 L CA -0.255 54.559 54.840 -0.043 0.000 0.932 450 L CB 1.319 43.333 42.059 -0.074 0.000 1.355 450 L HN 0.680 nan 8.230 nan 0.000 0.421 451 W N 5.585 126.831 121.300 -0.091 0.000 2.170 451 W HA 0.194 4.854 4.660 0.000 0.000 0.342 451 W C 0.186 176.673 176.519 -0.053 0.000 1.294 451 W CA -0.048 57.259 57.345 -0.063 0.000 1.246 451 W CB 0.851 30.278 29.460 -0.055 0.000 1.156 451 W HN 0.811 nan 8.180 nan 0.000 0.572 452 E N 3.404 123.050 120.200 -0.923 0.000 2.392 452 E HA 0.356 4.706 4.350 0.000 0.000 0.264 452 E C 0.746 177.022 176.600 -0.540 0.000 1.024 452 E CA 0.548 56.520 56.400 -0.713 0.000 0.903 452 E CB 1.068 30.286 29.700 -0.803 0.000 0.963 452 E HN 0.738 nan 8.360 nan 0.000 0.432 453 G N 2.807 111.449 108.800 -0.264 0.000 3.400 453 G HA2 -0.288 3.672 3.960 0.000 0.000 0.209 453 G HA3 -0.288 3.672 3.960 0.000 0.000 0.209 453 G C 0.007 174.871 174.900 -0.060 0.000 1.411 453 G CA -0.084 44.935 45.100 -0.135 0.000 0.917 453 G HN 0.464 nan 8.290 nan 0.000 0.570 454 L N 3.706 124.916 121.223 -0.023 0.000 2.485 454 L HA 0.475 4.815 4.340 0.000 0.000 0.279 454 L C 1.611 178.478 176.870 -0.005 0.000 1.124 454 L CA 0.792 55.638 54.840 0.009 0.000 0.888 454 L CB 0.590 42.674 42.059 0.042 0.000 1.217 454 L HN 0.691 nan 8.230 nan 0.000 0.464 455 T N -0.703 113.854 114.554 0.004 0.000 2.771 455 T HA 0.216 4.566 4.350 0.000 0.000 0.290 455 T C 1.390 176.124 174.700 0.057 0.000 1.005 455 T CA -0.769 61.339 62.100 0.014 0.000 0.944 455 T CB 0.706 69.581 68.868 0.011 0.000 1.147 455 T HN 0.151 nan 8.240 nan 0.000 0.534 456 V N 1.302 121.267 119.914 0.084 0.000 2.867 456 V HA -0.099 4.021 4.120 0.000 0.000 0.260 456 V C 2.107 178.313 176.094 0.187 0.000 1.099 456 V CA 1.814 64.224 62.300 0.184 0.000 1.122 456 V CB -1.000 30.915 31.823 0.153 0.000 0.708 456 V HN 0.776 nan 8.190 nan 0.000 0.490 457 D N 0.068 120.527 120.400 0.099 0.000 2.137 457 D HA -0.093 4.547 4.640 0.000 0.000 0.202 457 D C 1.826 178.180 176.300 0.091 0.000 0.970 457 D CA 1.101 55.148 54.000 0.078 0.000 0.837 457 D CB -0.213 40.611 40.800 0.041 0.000 0.981 457 D HN 0.424 nan 8.370 nan 0.000 0.475 458 D N 0.380 120.824 120.400 0.073 0.000 2.144 458 D HA -0.085 4.556 4.640 0.000 0.000 0.199 458 D C 1.999 178.332 176.300 0.056 0.000 0.984 458 D CA 0.419 54.450 54.000 0.052 0.000 0.834 458 D CB 0.027 40.842 40.800 0.026 0.000 0.955 458 D HN 0.139 nan 8.370 nan 0.000 0.465 459 I N 0.427 121.055 120.570 0.097 0.000 2.439 459 I HA -0.141 4.030 4.170 0.000 0.000 0.251 459 I C 2.097 178.411 176.117 0.328 0.000 1.139 459 I CA 0.865 62.239 61.300 0.123 0.000 1.438 459 I CB -0.601 37.446 38.000 0.078 0.000 1.085 459 I HN -0.060 nan 8.210 nan 0.000 0.427 460 K N 2.021 122.651 120.400 0.383 0.000 2.063 460 K HA -0.177 4.143 4.320 0.000 0.000 0.208 460 K C 1.793 178.486 176.600 0.155 0.000 1.048 460 K CA 1.440 57.904 56.287 0.295 0.000 0.928 460 K CB -0.078 32.484 32.500 0.103 0.000 0.713 460 K HN 0.426 nan 8.250 nan 0.000 0.442 461 K N -1.520 118.954 120.400 0.124 0.000 2.387 461 K HA 0.198 4.518 4.320 0.000 0.000 0.198 461 K C 0.695 177.394 176.600 0.164 0.000 1.022 461 K CA 0.404 56.764 56.287 0.121 0.000 1.128 461 K CB 0.814 33.378 32.500 0.107 0.000 0.853 461 K HN -0.142 nan 8.250 nan 0.000 0.523 462 S N 0.380 116.145 115.700 0.108 0.000 2.540 462 S HA 0.092 4.562 4.470 0.000 0.000 0.222 462 S C -0.136 174.495 174.600 0.052 0.000 1.008 462 S CA -0.230 58.056 58.200 0.144 0.000 0.939 462 S CB 0.839 64.053 63.200 0.023 0.000 0.865 462 S HN 0.264 nan 8.310 nan 0.000 0.499 463 T N 1.108 115.613 114.554 -0.082 0.000 2.786 463 T HA 0.421 4.771 4.350 0.000 0.000 0.283 463 T C 1.056 175.495 174.700 -0.435 0.000 0.992 463 T CA -0.527 61.464 62.100 -0.181 0.000 0.954 463 T CB 1.592 70.506 68.868 0.076 0.000 0.934 463 T HN 0.196 nan 8.240 nan 0.000 0.440 464 G N 1.337 109.807 108.800 -0.550 0.000 2.882 464 G HA2 0.190 4.150 3.960 0.000 0.000 0.206 464 G HA3 0.190 4.150 3.960 0.000 0.000 0.206 464 G C 0.652 175.503 174.900 -0.083 0.000 1.155 464 G CA 0.006 44.947 45.100 -0.264 0.000 0.800 464 G HN 0.919 nan 8.290 nan 0.000 0.524 465 C N -0.280 118.974 119.300 -0.076 0.000 2.994 465 C HA 0.705 5.166 4.460 0.000 0.000 0.304 465 C C -0.301 174.716 174.990 0.045 0.000 1.273 465 C CA -1.516 57.483 59.018 -0.032 0.000 1.537 465 C CB 1.921 29.616 27.740 -0.075 0.000 2.001 465 C HN 0.349 nan 8.230 nan 0.000 0.471 466 D N 0.570 120.970 120.400 0.000 0.000 2.357 466 D HA 0.533 5.174 4.640 0.000 0.000 0.242 466 D C -0.504 175.832 176.300 0.061 0.000 1.153 466 D CA 0.041 54.008 54.000 -0.056 0.000 0.918 466 D CB 0.838 41.575 40.800 -0.106 0.000 1.181 466 D HN 0.799 nan 8.370 nan 0.000 0.435 467 F N -2.327 117.648 119.950 0.041 0.000 2.591 467 F HA 0.679 5.207 4.527 0.000 0.000 0.309 467 F C -0.770 175.073 175.800 0.072 0.000 1.098 467 F CA -1.567 56.483 58.000 0.084 0.000 0.937 467 F CB 1.121 40.251 39.000 0.217 0.000 1.250 467 F HN 0.472 nan 8.300 nan 0.000 0.447 468 A N 2.115 125.075 122.820 0.233 0.000 2.388 468 A HA 0.635 4.955 4.320 0.000 0.000 0.257 468 A C -0.619 177.108 177.584 0.239 0.000 1.095 468 A CA -0.579 51.546 52.037 0.147 0.000 0.791 468 A CB 0.514 19.579 19.000 0.109 0.000 1.029 468 A HN 0.770 nan 8.150 nan 0.000 0.489 469 V N 2.568 122.573 119.914 0.153 0.000 2.394 469 V HA 0.344 4.464 4.120 0.000 0.000 0.282 469 V C 0.845 176.984 176.094 0.075 0.000 1.031 469 V CA -0.428 61.958 62.300 0.144 0.000 0.881 469 V CB 1.255 33.151 31.823 0.120 0.000 0.982 469 V HN 0.938 nan 8.190 nan 0.000 0.451 470 S N 5.501 121.233 115.700 0.054 0.000 2.549 470 S HA 0.266 4.736 4.470 0.000 0.000 0.279 470 S C -1.169 173.444 174.600 0.020 0.000 1.321 470 S CA -0.997 57.223 58.200 0.033 0.000 1.054 470 S CB 1.179 64.390 63.200 0.019 0.000 0.899 470 S HN 0.641 nan 8.310 nan 0.000 0.497 471 P HA -0.047 nan 4.420 nan 0.000 0.216 471 P C 0.380 177.682 177.300 0.004 0.000 1.150 471 P CA 1.162 64.268 63.100 0.010 0.000 0.843 471 P CB 0.121 31.827 31.700 0.010 0.000 0.787 472 K N -1.017 119.385 120.400 0.004 0.000 2.505 472 K HA 0.074 4.394 4.320 0.000 0.000 0.192 472 K C 0.471 177.066 176.600 -0.009 0.000 1.025 472 K CA -0.255 56.031 56.287 -0.002 0.000 1.086 472 K CB -0.929 31.571 32.500 -0.000 0.000 0.840 472 K HN 0.057 nan 8.250 nan 0.000 0.514 473 L N 1.748 122.965 121.223 -0.010 0.000 2.573 473 L HA -0.000 4.340 4.340 0.000 0.000 0.290 473 L C 0.000 176.855 176.870 -0.024 0.000 1.247 473 L CA 0.842 55.670 54.840 -0.021 0.000 0.876 473 L CB 0.051 42.100 42.059 -0.016 0.000 1.123 473 L HN 0.287 nan 8.230 nan 0.000 0.505 474 I N 1.191 121.741 120.570 -0.033 0.000 3.279 474 I HA 0.692 4.863 4.170 0.000 0.000 0.315 474 I C -2.656 173.440 176.117 -0.035 0.000 1.187 474 I CA -2.603 58.679 61.300 -0.030 0.000 0.953 474 I CB 1.726 39.712 38.000 -0.022 0.000 1.279 474 I HN 0.360 nan 8.210 nan 0.000 0.465 475 P HA 0.228 nan 4.420 nan 0.000 0.274 475 P C -0.755 176.553 177.300 0.014 0.000 1.246 475 P CA -0.455 62.625 63.100 -0.033 0.000 0.795 475 P CB 0.523 32.186 31.700 -0.061 0.000 1.006 476 M N 1.776 121.426 119.600 0.083 0.000 2.228 476 M HA 0.071 4.551 4.480 0.000 0.000 0.351 476 M C 0.035 176.423 176.300 0.147 0.000 1.233 476 M CA 0.255 55.637 55.300 0.137 0.000 1.129 476 M CB 0.201 32.957 32.600 0.261 0.000 1.604 476 M HN 0.323 nan 8.290 nan 0.000 0.457 477 Q N 2.916 122.760 119.800 0.075 0.000 2.256 477 Q HA 0.352 4.692 4.340 0.000 0.000 0.232 477 Q C -1.052 174.982 176.000 0.056 0.000 0.965 477 Q CA -0.660 55.177 55.803 0.057 0.000 0.908 477 Q CB 1.186 29.934 28.738 0.016 0.000 1.209 477 Q HN 0.561 nan 8.270 nan 0.000 0.489 478 Q N 1.187 121.018 119.800 0.052 0.000 2.315 478 Q HA 0.315 4.655 4.340 0.000 0.000 0.273 478 Q C -1.440 174.578 176.000 0.029 0.000 1.053 478 Q CA -0.832 54.991 55.803 0.034 0.000 0.817 478 Q CB 2.176 30.962 28.738 0.080 0.000 1.326 478 Q HN 0.488 nan 8.270 nan 0.000 0.423 479 L N 2.884 124.117 121.223 0.018 0.000 2.369 479 L HA 0.355 4.695 4.340 0.000 0.000 0.279 479 L C -0.341 176.581 176.870 0.086 0.000 1.108 479 L CA 1.153 56.025 54.840 0.052 0.000 0.852 479 L CB -0.006 42.096 42.059 0.071 0.000 1.169 479 L HN 0.514 nan 8.230 nan 0.000 0.452 480 E N 0.000 120.242 120.200 0.070 0.000 2.725 480 E HA 0.000 4.350 4.350 0.000 0.000 0.291 480 E CA 0.000 56.440 56.400 0.067 0.000 0.976 480 E CB 0.000 29.745 29.700 0.075 0.000 0.812 480 E HN 0.000 nan 8.360 nan 0.000 0.440