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 1m3e_1_B DATA FIRST_RESID 1 DATA SEQUENCE TKFYTDAVEA VKDIPNGATV LVGGFGLCGI PENLIGALLK TGVKELTAVS DATA SEQUENCE NNAGVDNFGL GLLLQSKQIK RXISSYVGEN AEFERQYLAG ELEVELTPQG DATA SEQUENCE TLAERIRAGG AGVPAFYTST GYGTLVQEGG SPIKYNKDGS IAIASKPREV DATA SEQUENCE REFNGQHFIL EEAIRGDFAL VKAWKADQAG NVTFRKSARN FNLPXCKAAE DATA SEQUENCE TTVVEVEEIV DIGSFAPEDI HIPKIYVHRL VKGEKYEKRI ERLSVRKEED DATA SEQUENCE XXXXXXXXGD NVRERIIKRA ALEFEDGXYA NLGIGIPLLA SNFISPNXTV DATA SEQUENCE HLQSENGILG LGPYPLQNEV DADLINAGKE TVTVLPGASY FSSDESFAXI DATA SEQUENCE RGGHVNLTXL GAXQVSKYGD LANWXIPGKL VKGXGGAXDL VSSAKTKVVV DATA SEQUENCE TXEHSAKGNA HKIXEKCTLP LTGKQCVNRI ITEKAVFDVD RKKGLTLIEL DATA SEQUENCE WEGLTVDDIK KSTGCDFAVS PKLIPXQQVT T 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 0.000 174.824 174.700 0.206 0.000 1.109 1 T CA 0.000 62.182 62.100 0.137 0.000 1.349 1 T CB 0.000 68.896 68.868 0.047 0.000 0.612 2 K N 2.800 123.303 120.400 0.171 0.000 2.234 2 K HA 0.610 4.931 4.320 0.000 0.000 0.277 2 K C -1.015 175.703 176.600 0.196 0.000 1.038 2 K CA -0.587 55.822 56.287 0.203 0.000 0.888 2 K CB 0.450 33.047 32.500 0.162 0.000 1.091 2 K HN 0.351 nan 8.250 nan 0.000 0.467 3 F N 3.605 123.570 119.950 0.024 0.000 2.385 3 F HA 0.318 4.845 4.527 0.000 0.000 0.336 3 F C -0.218 175.560 175.800 -0.036 0.000 1.100 3 F CA -0.146 57.905 58.000 0.085 0.000 1.116 3 F CB 0.593 39.617 39.000 0.040 0.000 1.166 3 F HN 0.411 nan 8.300 nan 0.000 0.511 4 Y N 0.008 120.408 120.300 0.166 0.000 2.562 4 Y HA 0.378 4.928 4.550 0.000 0.000 0.343 4 Y C 0.979 176.945 175.900 0.109 0.000 1.025 4 Y CA -0.886 57.282 58.100 0.114 0.000 1.082 4 Y CB 1.850 40.351 38.460 0.070 0.000 1.264 4 Y HN 0.507 nan 8.280 nan 0.000 0.478 5 T N -0.945 113.748 114.554 0.231 0.000 3.000 5 T HA 0.013 4.363 4.350 0.000 0.000 0.248 5 T C -0.388 174.391 174.700 0.132 0.000 1.034 5 T CA 0.445 62.635 62.100 0.150 0.000 1.060 5 T CB 0.116 69.042 68.868 0.097 0.000 0.983 5 T HN 0.498 nan 8.240 nan 0.000 0.482 6 D N 0.495 120.990 120.400 0.157 0.000 2.308 6 D HA 0.535 5.175 4.640 0.000 0.000 0.242 6 D C 0.891 177.241 176.300 0.082 0.000 1.059 6 D CA -0.281 53.781 54.000 0.103 0.000 0.830 6 D CB 2.055 42.911 40.800 0.093 0.000 1.161 6 D HN 0.099 nan 8.370 nan 0.000 0.494 7 A N 3.517 126.353 122.820 0.025 0.000 1.902 7 A HA -0.109 4.211 4.320 0.000 0.000 0.217 7 A C 2.202 179.754 177.584 -0.053 0.000 1.181 7 A CA 1.287 53.309 52.037 -0.026 0.000 0.623 7 A CB -0.526 18.454 19.000 -0.034 0.000 0.818 7 A HN 0.515 nan 8.150 nan 0.000 0.443 8 V N 0.048 119.946 119.914 -0.027 0.000 2.287 8 V HA -0.279 3.841 4.120 0.000 0.000 0.248 8 V C 2.579 178.659 176.094 -0.024 0.000 1.053 8 V CA 2.483 64.763 62.300 -0.033 0.000 1.027 8 V CB -0.786 31.029 31.823 -0.013 0.000 0.646 8 V HN 0.695 nan 8.190 nan 0.000 0.447 9 E N 0.403 120.622 120.200 0.032 0.000 2.160 9 E HA -0.205 4.146 4.350 0.000 0.000 0.195 9 E C 2.052 178.670 176.600 0.030 0.000 0.991 9 E CA 1.549 58.012 56.400 0.106 0.000 0.810 9 E CB -0.391 29.448 29.700 0.232 0.000 0.742 9 E HN 0.585 nan 8.360 nan 0.000 0.466 10 A N -0.358 122.334 122.820 -0.215 0.000 2.016 10 A HA -0.015 4.305 4.320 0.000 0.000 0.217 10 A C 2.017 179.428 177.584 -0.289 0.000 1.162 10 A CA 1.277 52.944 52.037 -0.616 0.000 0.662 10 A CB -0.067 18.501 19.000 -0.720 0.000 0.812 10 A HN 0.303 nan 8.150 nan 0.000 0.450 11 V N -3.072 116.727 119.914 -0.192 0.000 3.528 11 V HA 0.224 4.345 4.120 0.000 0.000 0.294 11 V C 1.603 177.569 176.094 -0.214 0.000 1.404 11 V CA 0.791 62.958 62.300 -0.222 0.000 1.065 11 V CB -0.427 31.271 31.823 -0.207 0.000 0.904 11 V HN 0.463 nan 8.190 nan 0.000 0.435 12 K N 2.659 122.989 120.400 -0.116 0.000 2.173 12 K HA -0.256 4.064 4.320 0.000 0.000 0.207 12 K C 1.439 177.993 176.600 -0.076 0.000 1.046 12 K CA 2.358 58.603 56.287 -0.070 0.000 0.929 12 K CB -0.153 32.344 32.500 -0.005 0.000 0.720 12 K HN 0.792 nan 8.250 nan 0.000 0.453 13 D N 0.141 120.493 120.400 -0.079 0.000 2.368 13 D HA 0.011 4.652 4.640 0.000 0.000 0.218 13 D C 0.347 176.569 176.300 -0.129 0.000 1.112 13 D CA -0.247 53.734 54.000 -0.032 0.000 0.834 13 D CB -0.259 40.601 40.800 0.100 0.000 0.953 13 D HN 0.211 nan 8.370 nan 0.000 0.505 14 I N 3.031 123.349 120.570 -0.420 0.000 2.587 14 I HA 0.073 4.244 4.170 0.000 0.000 0.284 14 I C -1.736 174.267 176.117 -0.190 0.000 1.134 14 I CA -1.303 59.645 61.300 -0.587 0.000 1.410 14 I CB 0.545 38.105 38.000 -0.732 0.000 1.392 14 I HN -0.142 nan 8.210 nan 0.000 0.545 15 P HA 0.133 nan 4.420 nan 0.000 0.276 15 P C -0.898 176.394 177.300 -0.013 0.000 1.244 15 P CA -0.600 62.499 63.100 -0.001 0.000 0.801 15 P CB 0.660 32.394 31.700 0.056 0.000 1.006 16 N N 0.154 118.848 118.700 -0.010 0.000 2.441 16 N HA 0.151 4.891 4.740 0.000 0.000 0.251 16 N C 1.568 177.080 175.510 0.004 0.000 1.242 16 N CA 1.401 54.445 53.050 -0.010 0.000 0.898 16 N CB -0.325 38.157 38.487 -0.008 0.000 1.100 16 N HN 0.799 nan 8.380 nan 0.000 0.443 17 G N -0.596 108.205 108.800 0.003 0.000 2.168 17 G HA2 -0.258 3.702 3.960 0.000 0.000 0.263 17 G HA3 -0.258 3.702 3.960 0.000 0.000 0.263 17 G C 0.331 175.246 174.900 0.025 0.000 0.977 17 G CA 0.524 45.631 45.100 0.012 0.000 0.659 17 G HN 0.915 nan 8.290 nan 0.000 0.533 18 A N -0.353 122.486 122.820 0.033 0.000 2.366 18 A HA 0.672 4.992 4.320 0.000 0.000 0.249 18 A C 0.711 178.333 177.584 0.063 0.000 1.084 18 A CA 1.030 53.109 52.037 0.069 0.000 0.794 18 A CB 0.444 19.509 19.000 0.109 0.000 1.034 18 A HN 0.732 nan 8.150 nan 0.000 0.491 19 T N 1.536 116.139 114.554 0.082 0.000 2.733 19 T HA 0.482 4.832 4.350 0.000 0.000 0.294 19 T C -0.478 174.281 174.700 0.097 0.000 0.956 19 T CA -0.113 62.026 62.100 0.065 0.000 0.987 19 T CB 0.459 69.359 68.868 0.052 0.000 0.920 19 T HN 0.409 nan 8.240 nan 0.000 0.470 20 V N 5.707 125.664 119.914 0.073 0.000 2.487 20 V HA 0.424 4.545 4.120 0.000 0.000 0.298 20 V C -0.064 176.063 176.094 0.054 0.000 1.028 20 V CA -0.968 61.385 62.300 0.089 0.000 0.860 20 V CB 1.580 33.435 31.823 0.053 0.000 0.991 20 V HN 0.744 nan 8.190 nan 0.000 0.427 21 L N 5.176 126.440 121.223 0.068 0.000 2.305 21 L HA 0.614 4.954 4.340 0.000 0.000 0.281 21 L C -0.561 176.331 176.870 0.036 0.000 1.085 21 L CA -0.564 54.301 54.840 0.043 0.000 0.813 21 L CB 1.348 43.440 42.059 0.054 0.000 1.157 21 L HN 0.338 nan 8.230 nan 0.000 0.436 22 V N 2.463 122.380 119.914 0.006 0.000 2.409 22 V HA 0.416 4.537 4.120 0.000 0.000 0.290 22 V C 0.766 176.862 176.094 0.003 0.000 1.017 22 V CA -0.587 61.713 62.300 0.001 0.000 0.841 22 V CB 1.366 33.172 31.823 -0.029 0.000 1.003 22 V HN 0.926 nan 8.190 nan 0.000 0.426 23 G N 2.673 111.502 108.800 0.047 0.000 2.683 23 G HA2 0.560 4.520 3.960 0.000 0.000 0.260 23 G HA3 0.560 4.520 3.960 0.000 0.000 0.260 23 G C 0.359 175.302 174.900 0.072 0.000 1.238 23 G CA 0.434 45.584 45.100 0.084 0.000 0.934 23 G HN 1.764 nan 8.290 nan 0.000 0.534 24 G N -2.194 106.684 108.800 0.129 0.000 2.770 24 G HA2 0.312 4.273 3.960 0.000 0.000 0.686 24 G HA3 0.312 4.273 3.960 0.000 0.000 0.686 24 G C -0.985 174.031 174.900 0.193 0.000 1.180 24 G CA -0.255 44.928 45.100 0.138 0.000 0.767 24 G HN 1.321 nan 8.290 nan 0.000 0.646 25 F N 3.256 123.253 119.950 0.077 0.000 2.427 25 F HA 0.626 5.153 4.527 0.000 0.000 0.348 25 F C 1.170 177.008 175.800 0.063 0.000 1.125 25 F CA 1.330 59.385 58.000 0.091 0.000 0.989 25 F CB 1.220 40.294 39.000 0.123 0.000 1.165 25 F HN 2.180 nan 8.300 nan 0.000 0.442 26 G N 5.246 113.791 108.800 -0.425 0.000 2.602 26 G HA2 -0.323 3.637 3.960 0.000 0.000 0.310 26 G HA3 -0.323 3.637 3.960 0.000 0.000 0.310 26 G C 0.381 175.260 174.900 -0.034 0.000 1.183 26 G CA 0.481 45.436 45.100 -0.243 0.000 0.979 26 G HN 0.769 nan 8.290 nan 0.000 0.545 27 L N 0.318 121.573 121.223 0.053 0.000 2.959 27 L HA 0.346 4.686 4.340 0.000 0.000 0.259 27 L C 1.049 178.009 176.870 0.150 0.000 1.185 27 L CA -0.378 54.546 54.840 0.139 0.000 0.998 27 L CB 0.833 42.997 42.059 0.175 0.000 1.337 27 L HN 0.549 nan 8.230 nan 0.000 0.555 28 C N 1.327 120.710 119.300 0.139 0.000 2.325 28 C HA 0.570 5.031 4.460 0.000 0.000 0.347 28 C C 1.673 176.739 174.990 0.126 0.000 1.263 28 C CA 0.272 59.368 59.018 0.131 0.000 1.806 28 C CB -0.588 27.247 27.740 0.159 0.000 2.405 28 C HN 0.842 nan 8.230 nan 0.000 0.537 29 G N 6.102 114.959 108.800 0.095 0.000 2.273 29 G HA2 -0.217 3.744 3.960 0.000 0.000 0.280 29 G HA3 -0.217 3.744 3.960 0.000 0.000 0.280 29 G C -0.092 174.881 174.900 0.120 0.000 1.047 29 G CA 0.625 45.784 45.100 0.099 0.000 0.869 29 G HN 1.423 nan 8.290 nan 0.000 0.502 30 I N -2.092 118.553 120.570 0.127 0.000 2.488 30 I HA 0.659 4.829 4.170 0.000 0.000 0.299 30 I C -1.912 174.269 176.117 0.107 0.000 0.984 30 I CA -3.117 58.238 61.300 0.091 0.000 1.250 30 I CB 1.906 39.935 38.000 0.048 0.000 1.389 30 I HN -0.068 nan 8.210 nan 0.000 0.488 31 P HA 0.119 nan 4.420 nan 0.000 0.231 31 P C 0.174 177.484 177.300 0.017 0.000 1.811 31 P CA -0.181 62.972 63.100 0.089 0.000 1.051 31 P CB 0.079 31.819 31.700 0.066 0.000 1.951 32 E N 1.357 121.573 120.200 0.027 0.000 2.160 32 E HA -0.212 4.138 4.350 0.000 0.000 0.195 32 E C 1.117 177.658 176.600 -0.099 0.000 0.991 32 E CA 0.887 57.221 56.400 -0.111 0.000 0.810 32 E CB -0.516 29.156 29.700 -0.046 0.000 0.742 32 E HN 0.288 nan 8.360 nan 0.000 0.466 33 N N 1.028 119.686 118.700 -0.070 0.000 2.171 33 N HA -0.047 4.693 4.740 0.000 0.000 0.184 33 N C 2.102 177.571 175.510 -0.068 0.000 1.021 33 N CA 0.961 53.951 53.050 -0.101 0.000 0.854 33 N CB -0.086 38.318 38.487 -0.138 0.000 0.994 33 N HN 0.244 nan 8.380 nan 0.000 0.426 34 L N 0.982 122.180 121.223 -0.042 0.000 2.141 34 L HA -0.044 4.296 4.340 0.000 0.000 0.209 34 L C 2.230 179.059 176.870 -0.069 0.000 1.094 34 L CA 0.714 55.525 54.840 -0.049 0.000 0.763 34 L CB -0.306 41.737 42.059 -0.026 0.000 0.908 34 L HN 0.093 nan 8.230 nan 0.000 0.437 35 I N -0.158 120.364 120.570 -0.081 0.000 2.315 35 I HA -0.166 4.004 4.170 0.000 0.000 0.248 35 I C 2.596 178.654 176.117 -0.098 0.000 1.117 35 I CA 1.292 62.531 61.300 -0.101 0.000 1.404 35 I CB -0.701 37.213 38.000 -0.144 0.000 1.071 35 I HN 0.249 nan 8.210 nan 0.000 0.419 36 G N 0.506 109.247 108.800 -0.098 0.000 2.432 36 G HA2 -0.208 3.753 3.960 0.000 0.000 0.219 36 G HA3 -0.208 3.753 3.960 0.000 0.000 0.219 36 G C 1.846 176.708 174.900 -0.063 0.000 1.135 36 G CA 0.762 45.816 45.100 -0.077 0.000 0.767 36 G HN 0.480 nan 8.290 nan 0.000 0.550 37 A N 0.543 123.323 122.820 -0.066 0.000 1.969 37 A HA 0.155 4.476 4.320 0.000 0.000 0.218 37 A C 2.344 179.886 177.584 -0.070 0.000 1.169 37 A CA 0.921 52.921 52.037 -0.063 0.000 0.635 37 A CB -0.285 18.674 19.000 -0.068 0.000 0.810 37 A HN 0.353 nan 8.150 nan 0.000 0.445 38 L N -0.680 120.495 121.223 -0.079 0.000 2.217 38 L HA -0.103 4.237 4.340 0.000 0.000 0.211 38 L C 2.386 179.218 176.870 -0.064 0.000 1.107 38 L CA 0.588 55.379 54.840 -0.083 0.000 0.783 38 L CB -0.509 41.496 42.059 -0.088 0.000 0.919 38 L HN 0.395 nan 8.230 nan 0.000 0.442 39 L N -0.208 120.981 121.223 -0.057 0.000 2.056 39 L HA -0.213 4.127 4.340 0.000 0.000 0.207 39 L C 2.621 179.469 176.870 -0.036 0.000 1.078 39 L CA 1.444 56.258 54.840 -0.043 0.000 0.749 39 L CB -0.364 41.672 42.059 -0.039 0.000 0.901 39 L HN 0.229 nan 8.230 nan 0.000 0.433 40 K N -0.944 119.434 120.400 -0.037 0.000 2.057 40 K HA -0.122 4.198 4.320 0.000 0.000 0.206 40 K C 2.130 178.710 176.600 -0.033 0.000 1.050 40 K CA 1.587 57.856 56.287 -0.030 0.000 0.935 40 K CB -0.321 32.163 32.500 -0.027 0.000 0.715 40 K HN 0.140 nan 8.250 nan 0.000 0.439 41 T N -0.369 114.158 114.554 -0.045 0.000 2.720 41 T HA -0.113 4.237 4.350 0.000 0.000 0.268 41 T C 1.304 175.977 174.700 -0.045 0.000 1.037 41 T CA 1.696 63.766 62.100 -0.051 0.000 1.144 41 T CB -0.457 68.366 68.868 -0.076 0.000 0.864 41 T HN 0.625 nan 8.240 nan 0.000 0.444 42 G N 0.426 109.199 108.800 -0.045 0.000 2.148 42 G HA2 -0.240 3.720 3.960 0.000 0.000 0.254 42 G HA3 -0.240 3.720 3.960 0.000 0.000 0.254 42 G C 0.413 175.288 174.900 -0.041 0.000 0.981 42 G CA 0.395 45.472 45.100 -0.037 0.000 0.670 42 G HN 0.774 nan 8.290 nan 0.000 0.528 43 V N 1.129 121.010 119.914 -0.055 0.000 2.694 43 V HA 0.478 4.598 4.120 0.000 0.000 0.306 43 V C 0.851 176.918 176.094 -0.045 0.000 1.054 43 V CA 1.252 63.518 62.300 -0.058 0.000 1.161 43 V CB 0.583 32.353 31.823 -0.089 0.000 0.916 43 V HN 0.784 nan 8.190 nan 0.000 0.490 44 K N 3.645 124.025 120.400 -0.033 0.000 2.279 44 K HA 0.583 4.904 4.320 0.000 0.000 0.238 44 K C 0.043 176.632 176.600 -0.019 0.000 1.084 44 K CA -0.587 55.685 56.287 -0.025 0.000 0.885 44 K CB 0.930 33.419 32.500 -0.019 0.000 1.319 44 K HN 0.547 nan 8.250 nan 0.000 0.494 45 E N 0.545 120.736 120.200 -0.014 0.000 2.328 45 E HA -0.211 4.140 4.350 0.000 0.000 0.233 45 E C -0.697 175.899 176.600 -0.006 0.000 1.219 45 E CA 0.299 56.694 56.400 -0.008 0.000 0.717 45 E CB -1.523 28.174 29.700 -0.005 0.000 1.210 45 E HN 0.342 nan 8.360 nan 0.000 0.381 46 L N 0.048 121.265 121.223 -0.010 0.000 2.436 46 L HA 0.221 4.561 4.340 0.000 0.000 0.265 46 L C 0.899 177.768 176.870 -0.002 0.000 1.168 46 L CA 0.019 54.855 54.840 -0.007 0.000 0.815 46 L CB 0.910 42.959 42.059 -0.017 0.000 1.109 46 L HN -0.080 nan 8.230 nan 0.000 0.462 47 T N 2.175 116.732 114.554 0.005 0.000 2.929 47 T HA 0.468 4.818 4.350 0.000 0.000 0.331 47 T C -0.006 174.696 174.700 0.003 0.000 1.120 47 T CA -0.437 61.665 62.100 0.004 0.000 0.973 47 T CB 0.863 69.737 68.868 0.010 0.000 1.036 47 T HN 0.631 nan 8.240 nan 0.000 0.502 48 A N 3.247 126.062 122.820 -0.008 0.000 2.269 48 A HA 0.599 4.919 4.320 0.000 0.000 0.302 48 A C 0.442 178.007 177.584 -0.032 0.000 1.266 48 A CA -0.684 51.343 52.037 -0.017 0.000 0.894 48 A CB 0.259 19.244 19.000 -0.025 0.000 1.147 48 A HN 0.766 nan 8.150 nan 0.000 0.537 49 V N 3.042 122.938 119.914 -0.030 0.000 2.348 49 V HA 0.715 4.835 4.120 0.000 0.000 0.270 49 V C -0.136 175.902 176.094 -0.093 0.000 1.037 49 V CA 0.425 62.693 62.300 -0.053 0.000 0.872 49 V CB 0.548 32.357 31.823 -0.024 0.000 1.002 49 V HN 0.985 nan 8.190 nan 0.000 0.464 50 S N 4.071 119.679 115.700 -0.153 0.000 2.546 50 S HA 0.393 4.863 4.470 0.000 0.000 0.274 50 S C 0.561 174.960 174.600 -0.335 0.000 1.121 50 S CA -0.315 57.753 58.200 -0.220 0.000 0.887 50 S CB 1.981 65.088 63.200 -0.155 0.000 1.094 50 S HN 0.965 nan 8.310 nan 0.000 0.474 51 N N 3.321 121.706 118.700 -0.524 0.000 2.120 51 N HA 0.004 4.744 4.740 0.000 0.000 0.188 51 N C 0.109 175.432 175.510 -0.313 0.000 1.024 51 N CA 1.732 54.444 53.050 -0.564 0.000 0.852 51 N CB -0.076 37.976 38.487 -0.725 0.000 1.003 51 N HN 0.715 nan 8.380 nan 0.000 0.424 52 N N -2.401 116.132 118.700 -0.278 0.000 2.629 52 N HA 0.555 5.295 4.740 0.000 0.000 0.279 52 N C -1.202 174.158 175.510 -0.250 0.000 1.344 52 N CA -0.433 52.462 53.050 -0.258 0.000 0.789 52 N CB 1.499 39.846 38.487 -0.233 0.000 1.508 52 N HN 0.028 nan 8.380 nan 0.000 0.516 53 A N 0.235 122.877 122.820 -0.296 0.000 2.532 53 A HA 0.591 4.911 4.320 0.000 0.000 0.273 53 A C 1.160 178.665 177.584 -0.131 0.000 1.342 53 A CA 0.316 52.212 52.037 -0.234 0.000 0.929 53 A CB -1.393 17.382 19.000 -0.374 0.000 1.051 53 A HN 0.926 nan 8.150 nan 0.000 0.521 54 G N -0.338 108.396 108.800 -0.111 0.000 2.627 54 G HA2 -0.182 3.779 3.960 0.000 0.000 0.312 54 G HA3 -0.182 3.779 3.960 0.000 0.000 0.312 54 G C 0.575 175.469 174.900 -0.010 0.000 1.299 54 G CA 1.544 46.622 45.100 -0.037 0.000 0.989 54 G HN 1.840 nan 8.290 nan 0.000 0.547 55 V N -3.466 116.480 119.914 0.052 0.000 3.145 55 V HA 0.715 4.836 4.120 0.000 0.000 0.311 55 V C 1.199 177.335 176.094 0.070 0.000 1.238 55 V CA 0.560 62.895 62.300 0.059 0.000 1.066 55 V CB 1.306 33.179 31.823 0.083 0.000 1.144 55 V HN 0.640 nan 8.190 nan 0.000 0.465 56 D N 1.707 122.148 120.400 0.068 0.000 2.092 56 D HA -0.167 4.473 4.640 0.000 0.000 0.193 56 D C 1.288 177.635 176.300 0.078 0.000 0.994 56 D CA 2.394 56.435 54.000 0.068 0.000 0.828 56 D CB -0.078 40.756 40.800 0.058 0.000 0.963 56 D HN 0.878 nan 8.370 nan 0.000 0.450 57 N N -0.550 118.212 118.700 0.102 0.000 2.251 57 N HA 0.002 4.742 4.740 0.000 0.000 0.217 57 N C -0.472 175.185 175.510 0.245 0.000 1.124 57 N CA -0.196 52.930 53.050 0.127 0.000 0.843 57 N CB 0.169 38.715 38.487 0.098 0.000 1.024 57 N HN 0.093 nan 8.380 nan 0.000 0.501 58 F N -0.683 119.270 119.950 0.006 0.000 2.719 58 F HA 0.532 5.059 4.527 0.000 0.000 0.309 58 F C 0.630 176.431 175.800 0.002 0.000 1.138 58 F CA 0.585 58.589 58.000 0.006 0.000 0.943 58 F CB 1.120 40.126 39.000 0.010 0.000 1.304 58 F HN 0.217 nan 8.300 nan 0.000 0.445 59 G N 2.634 111.058 108.800 -0.625 0.000 2.512 59 G HA2 -0.325 3.635 3.960 0.000 0.000 0.254 59 G HA3 -0.325 3.635 3.960 0.000 0.000 0.254 59 G C 0.263 175.038 174.900 -0.208 0.000 1.199 59 G CA 0.122 44.998 45.100 -0.372 0.000 0.941 59 G HN 1.242 nan 8.290 nan 0.000 0.569 60 L N 2.432 123.582 121.223 -0.122 0.000 2.362 60 L HA 0.250 4.590 4.340 0.000 0.000 0.219 60 L C 2.950 179.792 176.870 -0.048 0.000 1.134 60 L CA 2.845 57.634 54.840 -0.085 0.000 0.807 60 L CB -0.746 41.267 42.059 -0.077 0.000 0.927 60 L HN 0.984 nan 8.230 nan 0.000 0.447 61 G N -0.582 108.200 108.800 -0.030 0.000 2.442 61 G HA2 -0.256 3.705 3.960 0.000 0.000 0.219 61 G HA3 -0.256 3.705 3.960 0.000 0.000 0.219 61 G C 1.553 176.456 174.900 0.006 0.000 1.141 61 G CA 1.000 46.108 45.100 0.013 0.000 0.763 61 G HN 0.415 nan 8.290 nan 0.000 0.554 62 L N -0.477 120.731 121.223 -0.025 0.000 2.042 62 L HA -0.087 4.254 4.340 0.000 0.000 0.210 62 L C 2.670 179.524 176.870 -0.026 0.000 1.076 62 L CA 0.469 55.294 54.840 -0.026 0.000 0.749 62 L CB -0.427 41.593 42.059 -0.065 0.000 0.893 62 L HN 0.137 nan 8.230 nan 0.000 0.432 63 L N -0.830 120.370 121.223 -0.037 0.000 2.376 63 L HA -0.118 4.222 4.340 0.000 0.000 0.219 63 L C 2.176 179.039 176.870 -0.012 0.000 1.133 63 L CA 1.393 56.215 54.840 -0.031 0.000 0.816 63 L CB -0.423 41.612 42.059 -0.040 0.000 0.933 63 L HN 0.181 nan 8.230 nan 0.000 0.449 64 L N -1.984 119.242 121.223 0.003 0.000 2.162 64 L HA -0.112 4.228 4.340 0.000 0.000 0.205 64 L C 2.439 179.315 176.870 0.011 0.000 1.086 64 L CA 0.628 55.479 54.840 0.018 0.000 0.778 64 L CB -0.345 41.748 42.059 0.057 0.000 0.928 64 L HN 0.258 nan 8.230 nan 0.000 0.446 65 Q N -0.008 119.800 119.800 0.012 0.000 2.135 65 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 65 Q C 2.110 178.110 176.000 0.001 0.000 0.981 65 Q CA 1.965 57.774 55.803 0.010 0.000 0.856 65 Q CB -0.086 28.661 28.738 0.014 0.000 0.902 65 Q HN 0.544 nan 8.270 nan 0.000 0.425 66 S N -0.473 115.224 115.700 -0.004 0.000 2.631 66 S HA 0.099 4.569 4.470 0.000 0.000 0.217 66 S C 0.260 174.854 174.600 -0.011 0.000 0.958 66 S CA -0.025 58.169 58.200 -0.009 0.000 0.920 66 S CB 0.223 63.414 63.200 -0.015 0.000 0.776 66 S HN 0.150 nan 8.310 nan 0.000 0.517 67 K N 0.824 121.219 120.400 -0.009 0.000 3.016 67 K HA -0.215 4.105 4.320 0.000 0.000 0.262 67 K C 0.593 177.185 176.600 -0.014 0.000 1.043 67 K CA 1.151 57.431 56.287 -0.011 0.000 0.761 67 K CB -2.432 30.062 32.500 -0.011 0.000 1.230 67 K HN 0.694 nan 8.250 nan 0.000 0.485 68 Q N -0.538 119.252 119.800 -0.016 0.000 2.444 68 Q HA 0.164 4.504 4.340 0.000 0.000 0.206 68 Q C 0.238 176.227 176.000 -0.019 0.000 0.948 68 Q CA 0.481 56.272 55.803 -0.021 0.000 0.946 68 Q CB 0.322 29.043 28.738 -0.029 0.000 1.027 68 Q HN 0.455 nan 8.270 nan 0.000 0.513 69 I N 0.826 121.388 120.570 -0.014 0.000 2.474 69 I HA 0.117 4.287 4.170 0.000 0.000 0.294 69 I C 0.723 176.835 176.117 -0.009 0.000 1.005 69 I CA -0.417 60.877 61.300 -0.010 0.000 1.113 69 I CB 1.813 39.811 38.000 -0.004 0.000 1.289 69 I HN -0.001 nan 8.210 nan 0.000 0.436 70 K N 4.340 124.735 120.400 -0.007 0.000 2.365 70 K HA 0.373 4.693 4.320 0.000 0.000 0.195 70 K C 0.806 177.402 176.600 -0.006 0.000 1.079 70 K CA -0.140 56.143 56.287 -0.007 0.000 0.979 70 K CB 0.795 33.293 32.500 -0.004 0.000 0.929 70 K HN 0.349 nan 8.250 nan 0.000 0.523 74 S N 1.402 117.029 115.700 -0.121 0.000 2.697 74 S HA 0.521 4.991 4.470 0.000 0.000 0.289 74 S C 0.556 175.081 174.600 -0.126 0.000 1.149 74 S CA -0.217 57.883 58.200 -0.168 0.000 0.850 74 S CB 2.037 65.105 63.200 -0.220 0.000 1.151 74 S HN 0.653 nan 8.310 nan 0.000 0.491 75 S N -0.463 115.169 115.700 -0.113 0.000 2.499 75 S HA 0.233 4.704 4.470 0.000 0.000 0.225 75 S C -0.150 174.489 174.600 0.065 0.000 1.050 75 S CA 0.045 58.227 58.200 -0.029 0.000 0.928 75 S CB -0.184 63.015 63.200 -0.002 0.000 0.803 75 S HN 0.745 nan 8.310 nan 0.000 0.506 76 Y N 1.724 121.945 120.300 -0.132 0.000 2.332 76 Y HA 0.510 5.060 4.550 0.000 0.000 0.325 76 Y C -0.295 175.459 175.900 -0.242 0.000 1.054 76 Y CA -1.159 56.867 58.100 -0.123 0.000 1.119 76 Y CB 2.071 40.485 38.460 -0.076 0.000 1.168 76 Y HN 0.083 nan 8.280 nan 0.000 0.439 77 V N 3.158 122.564 119.914 -0.847 0.000 3.043 77 V HA 0.628 4.749 4.120 0.000 0.000 0.357 77 V C 0.805 176.346 176.094 -0.922 0.000 1.372 77 V CA 0.339 62.046 62.300 -0.989 0.000 1.214 77 V CB -0.327 30.638 31.823 -1.430 0.000 1.224 77 V HN 0.853 nan 8.190 nan 0.000 0.507 78 G N 0.135 108.214 108.800 -1.202 0.000 2.621 78 G HA2 0.468 4.428 3.960 0.000 0.000 0.271 78 G HA3 0.468 4.428 3.960 0.000 0.000 0.271 78 G C 0.250 175.028 174.900 -0.204 0.000 1.236 78 G CA 0.010 44.760 45.100 -0.584 0.000 0.958 78 G HN 0.524 nan 8.290 nan 0.000 0.512 79 E N -1.412 118.768 120.200 -0.034 0.000 2.722 79 E HA -0.177 4.174 4.350 0.000 0.000 0.265 79 E C -0.006 176.597 176.600 0.004 0.000 1.081 79 E CA 1.147 57.557 56.400 0.016 0.000 0.781 79 E CB -1.309 28.420 29.700 0.047 0.000 1.372 79 E HN 0.442 nan 8.360 nan 0.000 0.423 80 N N -1.161 117.545 118.700 0.009 0.000 2.640 80 N HA 0.462 5.202 4.740 0.000 0.000 0.262 80 N C 0.583 176.174 175.510 0.136 0.000 1.174 80 N CA 0.564 53.651 53.050 0.062 0.000 0.791 80 N CB 0.805 39.314 38.487 0.037 0.000 1.279 80 N HN 0.060 nan 8.380 nan 0.000 0.535 81 A N 2.256 125.133 122.820 0.094 0.000 1.865 81 A HA -0.191 4.129 4.320 0.000 0.000 0.217 81 A C 1.808 179.445 177.584 0.088 0.000 1.191 81 A CA 1.860 53.948 52.037 0.085 0.000 0.623 81 A CB -0.431 18.600 19.000 0.051 0.000 0.826 81 A HN 0.669 nan 8.150 nan 0.000 0.444 82 E N -0.625 119.624 120.200 0.081 0.000 2.118 82 E HA -0.210 4.141 4.350 0.000 0.000 0.195 82 E C 1.589 178.225 176.600 0.059 0.000 0.992 82 E CA 1.624 58.058 56.400 0.057 0.000 0.804 82 E CB -0.550 29.182 29.700 0.053 0.000 0.741 82 E HN 0.593 nan 8.360 nan 0.000 0.458 83 F N 1.812 121.763 119.950 0.002 0.000 2.046 83 F HA -0.192 4.335 4.527 0.000 0.000 0.297 83 F C 2.138 177.970 175.800 0.053 0.000 1.123 83 F CA 2.441 60.440 58.000 -0.002 0.000 1.199 83 F CB -0.557 38.417 39.000 -0.042 0.000 0.972 83 F HN 0.231 nan 8.300 nan 0.000 0.474 84 E N 0.372 120.618 120.200 0.076 0.000 2.150 84 E HA -0.236 4.114 4.350 0.000 0.000 0.193 84 E C 2.442 179.012 176.600 -0.050 0.000 0.985 84 E CA 0.960 57.379 56.400 0.031 0.000 0.814 84 E CB -0.727 29.108 29.700 0.226 0.000 0.752 84 E HN 0.536 nan 8.360 nan 0.000 0.466 85 R N 1.035 121.514 120.500 -0.035 0.000 2.083 85 R HA -0.226 4.114 4.340 0.000 0.000 0.237 85 R C 2.373 178.630 176.300 -0.072 0.000 1.137 85 R CA 2.219 58.292 56.100 -0.046 0.000 0.951 85 R CB -0.180 30.105 30.300 -0.025 0.000 0.851 85 R HN 0.328 nan 8.270 nan 0.000 0.434 86 Q N -0.915 118.821 119.800 -0.106 0.000 2.084 86 Q HA -0.224 4.117 4.340 0.000 0.000 0.202 86 Q C 1.962 177.915 176.000 -0.078 0.000 0.978 86 Q CA 1.644 57.383 55.803 -0.106 0.000 0.844 86 Q CB -0.271 28.385 28.738 -0.137 0.000 0.898 86 Q HN 0.410 nan 8.270 nan 0.000 0.426 87 Y N 1.260 121.341 120.300 -0.365 0.000 2.163 87 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 87 Y C 1.774 177.651 175.900 -0.039 0.000 1.136 87 Y CA 1.209 59.144 58.100 -0.274 0.000 1.147 87 Y CB -0.341 37.825 38.460 -0.492 0.000 0.987 87 Y HN 0.009 nan 8.280 nan 0.000 0.509 88 L N -0.613 120.549 121.223 -0.103 0.000 2.156 88 L HA -0.088 4.252 4.340 0.000 0.000 0.208 88 L C 2.646 179.423 176.870 -0.156 0.000 1.095 88 L CA 0.962 55.644 54.840 -0.262 0.000 0.770 88 L CB -0.850 41.063 42.059 -0.244 0.000 0.914 88 L HN 0.227 nan 8.230 nan 0.000 0.439 89 A N -0.233 122.539 122.820 -0.080 0.000 2.014 89 A HA 0.132 4.452 4.320 0.000 0.000 0.218 89 A C 1.793 179.367 177.584 -0.017 0.000 1.163 89 A CA 1.125 53.131 52.037 -0.052 0.000 0.652 89 A CB -0.490 18.486 19.000 -0.041 0.000 0.808 89 A HN 0.533 nan 8.150 nan 0.000 0.449 90 G N -1.049 107.763 108.800 0.020 0.000 2.130 90 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 90 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 90 G C 0.294 175.215 174.900 0.035 0.000 0.999 90 G CA 0.515 45.650 45.100 0.058 0.000 0.686 90 G HN 0.576 nan 8.290 nan 0.000 0.515 91 E N -1.344 118.865 120.200 0.015 0.000 2.415 91 E HA 0.321 4.672 4.350 0.000 0.000 0.197 91 E C 0.618 177.215 176.600 -0.006 0.000 1.007 91 E CA 0.097 56.496 56.400 -0.001 0.000 0.890 91 E CB 0.695 30.385 29.700 -0.017 0.000 0.891 91 E HN 0.400 nan 8.360 nan 0.000 0.496 92 L N 1.462 122.685 121.223 -0.000 0.000 2.385 92 L HA 0.315 4.655 4.340 0.000 0.000 0.273 92 L C -1.097 175.787 176.870 0.023 0.000 0.990 92 L CA -0.626 54.199 54.840 -0.026 0.000 0.821 92 L CB 1.786 43.767 42.059 -0.131 0.000 1.279 92 L HN -0.210 nan 8.230 nan 0.000 0.412 93 E N 3.701 123.904 120.200 0.005 0.000 2.227 93 E HA 0.585 4.935 4.350 0.000 0.000 0.282 93 E C -1.259 175.323 176.600 -0.031 0.000 1.015 93 E CA -0.616 55.794 56.400 0.017 0.000 0.823 93 E CB 2.068 31.773 29.700 0.009 0.000 1.081 93 E HN 0.414 nan 8.360 nan 0.000 0.396 94 V N 2.778 122.662 119.914 -0.049 0.000 2.709 94 V HA 0.206 4.326 4.120 0.000 0.000 0.308 94 V C -0.465 175.602 176.094 -0.046 0.000 1.062 94 V CA -0.749 61.479 62.300 -0.121 0.000 0.901 94 V CB 1.993 33.554 31.823 -0.436 0.000 1.003 94 V HN 0.693 nan 8.190 nan 0.000 0.425 95 E N 4.006 124.185 120.200 -0.036 0.000 2.376 95 E HA 0.406 4.756 4.350 0.000 0.000 0.236 95 E C -0.826 175.765 176.600 -0.016 0.000 0.962 95 E CA -0.422 55.971 56.400 -0.012 0.000 0.768 95 E CB 1.036 30.727 29.700 -0.015 0.000 1.236 95 E HN 0.570 nan 8.360 nan 0.000 0.431 96 L N 3.122 124.357 121.223 0.020 0.000 2.654 96 L HA 0.047 4.387 4.340 0.000 0.000 0.271 96 L C 0.111 176.965 176.870 -0.028 0.000 1.169 96 L CA 0.651 55.505 54.840 0.023 0.000 0.947 96 L CB -0.216 41.931 42.059 0.146 0.000 1.232 96 L HN 0.321 nan 8.230 nan 0.000 0.486 97 T N 4.830 119.351 114.554 -0.056 0.000 2.807 97 T HA 0.356 4.706 4.350 0.000 0.000 0.279 97 T C -2.409 172.235 174.700 -0.093 0.000 0.993 97 T CA -1.425 60.632 62.100 -0.071 0.000 0.970 97 T CB 1.752 70.591 68.868 -0.050 0.000 0.950 97 T HN 0.331 nan 8.240 nan 0.000 0.441 98 P HA 0.003 nan 4.420 nan 0.000 0.264 98 P C 0.720 177.927 177.300 -0.155 0.000 1.193 98 P CA 0.160 63.174 63.100 -0.145 0.000 0.763 98 P CB 0.918 32.530 31.700 -0.147 0.000 0.810 99 Q N 3.400 123.091 119.800 -0.182 0.000 2.096 99 Q HA -0.214 4.127 4.340 0.000 0.000 0.208 99 Q C 2.207 177.850 176.000 -0.594 0.000 0.993 99 Q CA 2.627 58.290 55.803 -0.233 0.000 0.862 99 Q CB -0.858 27.801 28.738 -0.132 0.000 0.915 99 Q HN 0.697 nan 8.270 nan 0.000 0.416 100 G N -0.505 107.603 108.800 -1.152 0.000 2.446 100 G HA2 -0.333 3.628 3.960 0.000 0.000 0.217 100 G HA3 -0.333 3.628 3.960 0.000 0.000 0.217 100 G C 1.474 176.224 174.900 -0.249 0.000 1.168 100 G CA 1.563 46.047 45.100 -1.027 0.000 0.771 100 G HN 0.593 nan 8.290 nan 0.000 0.551 101 T N -0.693 113.799 114.554 -0.103 0.000 2.951 101 T HA -0.009 4.341 4.350 0.000 0.000 0.268 101 T C 2.331 177.091 174.700 0.100 0.000 1.073 101 T CA 1.248 63.400 62.100 0.086 0.000 1.134 101 T CB -0.188 68.725 68.868 0.075 0.000 0.884 101 T HN 0.074 nan 8.240 nan 0.000 0.479 102 L N 1.821 123.069 121.223 0.042 0.000 2.017 102 L HA 0.205 4.545 4.340 0.000 0.000 0.208 102 L C 2.870 179.866 176.870 0.211 0.000 1.073 102 L CA 1.910 56.822 54.840 0.120 0.000 0.745 102 L CB -1.279 40.849 42.059 0.115 0.000 0.894 102 L HN 0.368 nan 8.230 nan 0.000 0.432 103 A N -1.113 121.812 122.820 0.175 0.000 1.877 103 A HA -0.174 4.146 4.320 0.000 0.000 0.216 103 A C 2.232 179.796 177.584 -0.034 0.000 1.186 103 A CA 1.594 53.642 52.037 0.018 0.000 0.620 103 A CB -0.627 18.246 19.000 -0.212 0.000 0.822 103 A HN 0.487 nan 8.150 nan 0.000 0.443 104 E N 0.040 120.212 120.200 -0.047 0.000 2.051 104 E HA -0.163 4.187 4.350 0.000 0.000 0.192 104 E C 2.273 178.775 176.600 -0.162 0.000 0.991 104 E CA 1.046 57.317 56.400 -0.214 0.000 0.799 104 E CB -0.336 29.157 29.700 -0.345 0.000 0.748 104 E HN 0.602 nan 8.360 nan 0.000 0.449 105 R N 0.152 120.744 120.500 0.153 0.000 2.083 105 R HA -0.105 4.235 4.340 0.000 0.000 0.237 105 R C 2.612 178.972 176.300 0.100 0.000 1.137 105 R CA 1.422 57.676 56.100 0.257 0.000 0.951 105 R CB -0.437 29.999 30.300 0.227 0.000 0.851 105 R HN 0.212 nan 8.270 nan 0.000 0.434 106 I N 0.353 120.965 120.570 0.069 0.000 2.179 106 I HA -0.320 3.850 4.170 0.000 0.000 0.242 106 I C 2.804 178.912 176.117 -0.015 0.000 1.088 106 I CA 1.411 62.736 61.300 0.043 0.000 1.357 106 I CB -0.343 37.706 38.000 0.082 0.000 1.051 106 I HN 0.200 nan 8.210 nan 0.000 0.409 107 R N 1.709 122.171 120.500 -0.064 0.000 2.081 107 R HA -0.178 4.162 4.340 0.000 0.000 0.235 107 R C 2.330 178.572 176.300 -0.097 0.000 1.131 107 R CA 1.695 57.730 56.100 -0.108 0.000 0.960 107 R CB -0.383 29.824 30.300 -0.155 0.000 0.856 107 R HN 0.310 nan 8.270 nan 0.000 0.436 108 A N 0.570 123.329 122.820 -0.103 0.000 1.940 108 A HA -0.075 4.245 4.320 0.000 0.000 0.219 108 A C 2.427 180.009 177.584 -0.003 0.000 1.176 108 A CA 1.635 53.638 52.037 -0.057 0.000 0.631 108 A CB -1.311 17.702 19.000 0.021 0.000 0.814 108 A HN 0.623 nan 8.150 nan 0.000 0.446 109 G N -1.049 107.756 108.800 0.009 0.000 2.448 109 G HA2 0.087 4.047 3.960 0.000 0.000 0.219 109 G HA3 0.087 4.047 3.960 0.000 0.000 0.219 109 G C 1.227 176.132 174.900 0.007 0.000 1.127 109 G CA 1.201 46.311 45.100 0.017 0.000 0.766 109 G HN 0.789 nan 8.290 nan 0.000 0.552 110 G N -0.648 108.143 108.800 -0.015 0.000 3.044 110 G HA2 0.396 4.356 3.960 0.000 0.000 0.223 110 G HA3 0.396 4.356 3.960 0.000 0.000 0.223 110 G C 1.124 176.031 174.900 0.011 0.000 1.123 110 G CA 0.939 46.033 45.100 -0.010 0.000 0.765 110 G HN 0.539 nan 8.290 nan 0.000 0.546 111 A N -0.215 122.602 122.820 -0.005 0.000 2.465 111 A HA 0.540 4.860 4.320 0.000 0.000 0.255 111 A C 1.675 179.266 177.584 0.011 0.000 1.274 111 A CA 0.863 52.903 52.037 0.005 0.000 0.920 111 A CB -0.263 18.720 19.000 -0.028 0.000 1.033 111 A HN 1.381 nan 8.150 nan 0.000 0.516 112 G N -0.979 107.832 108.800 0.018 0.000 2.160 112 G HA2 -0.164 3.796 3.960 0.000 0.000 0.244 112 G HA3 -0.164 3.796 3.960 0.000 0.000 0.244 112 G C -0.042 174.868 174.900 0.017 0.000 1.022 112 G CA 0.274 45.386 45.100 0.020 0.000 0.741 112 G HN 0.898 nan 8.290 nan 0.000 0.508 113 V N 1.607 121.531 119.914 0.017 0.000 2.350 113 V HA 0.374 4.494 4.120 0.000 0.000 0.285 113 V C -0.208 175.918 176.094 0.054 0.000 1.014 113 V CA -0.720 61.598 62.300 0.030 0.000 0.831 113 V CB 1.811 33.645 31.823 0.017 0.000 1.000 113 V HN 0.157 nan 8.190 nan 0.000 0.433 114 P HA 0.070 nan 4.420 nan 0.000 0.219 114 P C 0.287 177.613 177.300 0.043 0.000 1.150 114 P CA 0.952 64.074 63.100 0.037 0.000 0.814 114 P CB 0.840 32.551 31.700 0.017 0.000 0.787 115 A N -1.045 121.804 122.820 0.048 0.000 2.612 115 A HA 0.664 4.984 4.320 0.000 0.000 0.293 115 A C -1.400 176.208 177.584 0.040 0.000 1.075 115 A CA -0.633 51.394 52.037 -0.016 0.000 0.680 115 A CB 0.709 19.616 19.000 -0.156 0.000 1.279 115 A HN 0.116 nan 8.150 nan 0.000 0.411 116 F N -1.768 118.050 119.950 -0.220 0.000 2.711 116 F HA 0.838 5.366 4.527 0.000 0.000 0.313 116 F C -1.749 173.853 175.800 -0.330 0.000 1.141 116 F CA -1.495 56.368 58.000 -0.228 0.000 0.941 116 F CB 0.748 39.674 39.000 -0.123 0.000 1.349 116 F HN 0.469 nan 8.300 nan 0.000 0.464 117 Y N 0.250 120.517 120.300 -0.055 0.000 2.360 117 Y HA 0.650 5.200 4.550 0.000 0.000 0.337 117 Y C 0.358 176.271 175.900 0.022 0.000 1.039 117 Y CA -0.516 57.508 58.100 -0.127 0.000 1.109 117 Y CB 2.015 40.311 38.460 -0.272 0.000 1.201 117 Y HN 0.906 nan 8.280 nan 0.000 0.458 118 T N -0.119 114.624 114.554 0.314 0.000 2.894 118 T HA 0.303 4.653 4.350 0.000 0.000 0.309 118 T C 0.414 175.441 174.700 0.545 0.000 1.208 118 T CA -0.209 62.142 62.100 0.418 0.000 1.016 118 T CB 0.934 70.000 68.868 0.329 0.000 1.192 118 T HN 0.622 nan 8.240 nan 0.000 0.491 119 S N 1.471 117.484 115.700 0.521 0.000 2.524 119 S HA 0.152 4.622 4.470 0.000 0.000 0.216 119 S C 0.821 175.525 174.600 0.172 0.000 0.987 119 S CA -0.094 58.226 58.200 0.200 0.000 0.909 119 S CB -0.305 62.855 63.200 -0.066 0.000 0.781 119 S HN 0.723 nan 8.310 nan 0.000 0.521 120 T N 2.683 117.345 114.554 0.181 0.000 2.829 120 T HA 0.465 4.815 4.350 0.000 0.000 0.293 120 T C 1.339 176.089 174.700 0.083 0.000 0.970 120 T CA 0.923 63.091 62.100 0.114 0.000 1.168 120 T CB 0.346 69.272 68.868 0.096 0.000 0.911 120 T HN 0.859 nan 8.240 nan 0.000 0.535 121 G N 2.898 111.725 108.800 0.045 0.000 2.213 121 G HA2 -0.265 3.695 3.960 0.000 0.000 0.236 121 G HA3 -0.265 3.695 3.960 0.000 0.000 0.236 121 G C 0.067 174.998 174.900 0.051 0.000 0.991 121 G CA -0.111 44.992 45.100 0.006 0.000 0.629 121 G HN 0.796 nan 8.290 nan 0.000 0.517 122 Y N 1.528 121.834 120.300 0.009 0.000 2.702 122 Y HA 0.330 4.880 4.550 0.000 0.000 0.336 122 Y C 1.578 177.479 175.900 0.002 0.000 1.235 122 Y CA 1.358 59.467 58.100 0.014 0.000 1.492 122 Y CB 0.661 39.122 38.460 0.001 0.000 1.308 122 Y HN 1.510 nan 8.280 nan 0.000 0.589 123 G N 3.059 111.249 108.800 -1.016 0.000 2.166 123 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 123 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 123 G C 0.251 174.998 174.900 -0.254 0.000 0.986 123 G CA 0.612 45.289 45.100 -0.704 0.000 0.683 123 G HN 0.894 nan 8.290 nan 0.000 0.527 124 T N -0.967 113.496 114.554 -0.152 0.000 2.940 124 T HA 0.572 4.922 4.350 0.000 0.000 0.288 124 T C 1.871 176.588 174.700 0.027 0.000 1.045 124 T CA -0.343 61.750 62.100 -0.012 0.000 1.018 124 T CB 1.270 70.122 68.868 -0.027 0.000 1.151 124 T HN 0.064 nan 8.240 nan 0.000 0.529 125 L N 1.455 122.761 121.223 0.139 0.000 2.127 125 L HA -0.131 4.210 4.340 0.000 0.000 0.211 125 L C 2.540 179.456 176.870 0.077 0.000 1.089 125 L CA 1.064 55.992 54.840 0.145 0.000 0.757 125 L CB -0.515 41.722 42.059 0.297 0.000 0.899 125 L HN 0.483 nan 8.230 nan 0.000 0.434 126 V N -0.370 119.560 119.914 0.028 0.000 2.287 126 V HA -0.330 3.790 4.120 0.000 0.000 0.248 126 V C 2.487 178.585 176.094 0.007 0.000 1.053 126 V CA 2.144 64.438 62.300 -0.010 0.000 1.027 126 V CB -0.585 31.196 31.823 -0.070 0.000 0.646 126 V HN 0.571 nan 8.190 nan 0.000 0.447 127 Q N 0.584 120.389 119.800 0.008 0.000 2.137 127 Q HA -0.183 4.157 4.340 0.000 0.000 0.198 127 Q C 2.070 178.085 176.000 0.025 0.000 0.960 127 Q CA 1.915 57.736 55.803 0.031 0.000 0.847 127 Q CB 0.046 28.807 28.738 0.039 0.000 0.915 127 Q HN 0.913 nan 8.270 nan 0.000 0.448 128 E N -0.869 119.334 120.200 0.005 0.000 2.472 128 E HA 0.292 4.642 4.350 0.000 0.000 0.196 128 E C 0.597 177.209 176.600 0.021 0.000 1.033 128 E CA 0.357 56.763 56.400 0.009 0.000 0.886 128 E CB 0.259 29.952 29.700 -0.012 0.000 0.944 128 E HN 0.299 nan 8.360 nan 0.000 0.492 129 G N 0.045 108.862 108.800 0.029 0.000 2.814 129 G HA2 0.011 3.971 3.960 0.000 0.000 0.677 129 G HA3 0.011 3.971 3.960 0.000 0.000 0.677 129 G C 0.644 175.567 174.900 0.038 0.000 1.429 129 G CA -0.259 44.859 45.100 0.031 0.000 0.868 129 G HN 0.977 nan 8.290 nan 0.000 0.553 130 G N -1.725 107.095 108.800 0.034 0.000 2.184 130 G HA2 0.137 4.097 3.960 0.000 0.000 0.206 130 G HA3 0.137 4.097 3.960 0.000 0.000 0.206 130 G C 0.827 175.754 174.900 0.045 0.000 0.995 130 G CA 1.387 46.506 45.100 0.032 0.000 0.651 130 G HN 2.360 nan 8.290 nan 0.000 0.511 131 S N 2.747 118.490 115.700 0.073 0.000 2.533 131 S HA 0.503 4.974 4.470 0.000 0.000 0.282 131 S C -1.758 172.864 174.600 0.036 0.000 1.304 131 S CA -0.432 57.836 58.200 0.114 0.000 1.063 131 S CB 0.871 64.170 63.200 0.164 0.000 0.881 131 S HN 0.310 nan 8.310 nan 0.000 0.493 132 P HA 0.124 nan 4.420 nan 0.000 0.269 132 P C 0.323 177.564 177.300 -0.097 0.000 1.252 132 P CA 0.099 63.069 63.100 -0.217 0.000 0.780 132 P CB 0.325 31.697 31.700 -0.547 0.000 0.829 133 I N 2.520 123.039 120.570 -0.084 0.000 2.731 133 I HA 0.082 4.252 4.170 0.000 0.000 0.260 133 I C 1.283 177.415 176.117 0.026 0.000 1.138 133 I CA 0.898 62.200 61.300 0.004 0.000 1.461 133 I CB 0.188 38.185 38.000 -0.006 0.000 1.128 133 I HN 0.307 nan 8.210 nan 0.000 0.438 134 K N 0.311 120.663 120.400 -0.080 0.000 2.581 134 K HA 0.326 4.646 4.320 0.000 0.000 0.249 134 K C -1.607 174.918 176.600 -0.125 0.000 0.966 134 K CA -0.524 55.740 56.287 -0.038 0.000 0.811 134 K CB 1.571 34.074 32.500 0.006 0.000 1.223 134 K HN -0.220 nan 8.250 nan 0.000 0.438 135 Y N 1.316 121.599 120.300 -0.028 0.000 2.408 135 Y HA 0.316 4.866 4.550 0.001 0.000 0.324 135 Y C 0.532 176.398 175.900 -0.057 0.000 1.302 135 Y CA -0.205 57.845 58.100 -0.083 0.000 1.384 135 Y CB 0.961 39.311 38.460 -0.183 0.000 1.367 135 Y HN 0.700 nan 8.280 nan 0.000 0.525 136 N N -1.549 117.239 118.700 0.147 0.000 2.265 136 N HA 0.354 5.095 4.740 0.000 0.000 0.300 136 N C -0.249 175.271 175.510 0.017 0.000 1.148 136 N CA -1.002 52.083 53.050 0.057 0.000 0.772 136 N CB 1.602 40.111 38.487 0.036 0.000 1.434 136 N HN 0.213 nan 8.380 nan 0.000 0.481 137 K N 0.670 121.065 120.400 -0.009 0.000 2.008 137 K HA -0.360 3.960 4.320 0.000 0.000 0.231 137 K C 0.915 177.481 176.600 -0.057 0.000 1.031 137 K CA 2.611 58.876 56.287 -0.037 0.000 0.995 137 K CB -1.234 31.249 32.500 -0.028 0.000 0.747 137 K HN 0.942 nan 8.250 nan 0.000 0.447 138 D N -1.316 119.060 120.400 -0.039 0.000 2.362 138 D HA -0.109 4.531 4.640 0.000 0.000 0.215 138 D C 1.150 177.411 176.300 -0.065 0.000 0.978 138 D CA 1.411 55.384 54.000 -0.045 0.000 0.921 138 D CB -0.226 40.559 40.800 -0.026 0.000 0.895 138 D HN 0.515 nan 8.370 nan 0.000 0.494 139 G N -0.947 107.803 108.800 -0.083 0.000 2.179 139 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 139 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 139 G C 0.545 175.436 174.900 -0.015 0.000 0.990 139 G CA 0.348 45.366 45.100 -0.138 0.000 0.646 139 G HN 0.849 nan 8.290 nan 0.000 0.517 140 S N -0.313 115.416 115.700 0.049 0.000 2.632 140 S HA 0.761 5.231 4.470 0.000 0.000 0.267 140 S C 0.352 175.056 174.600 0.174 0.000 1.193 140 S CA -0.528 57.726 58.200 0.090 0.000 1.003 140 S CB 1.238 64.462 63.200 0.040 0.000 1.073 140 S HN 0.616 nan 8.310 nan 0.000 0.553 141 I N 0.945 121.565 120.570 0.084 0.000 2.339 141 I HA 0.420 4.590 4.170 0.000 0.000 0.290 141 I C 0.956 177.069 176.117 -0.006 0.000 0.994 141 I CA -0.766 60.540 61.300 0.010 0.000 1.191 141 I CB 1.561 39.532 38.000 -0.048 0.000 1.343 141 I HN 0.852 nan 8.210 nan 0.000 0.458 142 A N 7.338 130.149 122.820 -0.015 0.000 1.878 142 A HA 0.313 4.633 4.320 0.000 0.000 0.213 142 A C 0.908 178.480 177.584 -0.020 0.000 1.192 142 A CA 0.997 53.030 52.037 -0.007 0.000 0.619 142 A CB 0.120 19.123 19.000 0.005 0.000 0.837 142 A HN 0.626 nan 8.150 nan 0.000 0.446 143 I N -0.054 120.492 120.570 -0.041 0.000 2.439 143 I HA 0.523 4.693 4.170 0.000 0.000 0.285 143 I C -0.292 175.795 176.117 -0.050 0.000 1.021 143 I CA -0.533 60.748 61.300 -0.033 0.000 1.091 143 I CB 1.876 39.864 38.000 -0.021 0.000 1.242 143 I HN 0.198 nan 8.210 nan 0.000 0.439 144 A N 4.517 127.318 122.820 -0.032 0.000 2.324 144 A HA 0.700 5.020 4.320 0.000 0.000 0.330 144 A C 0.319 177.898 177.584 -0.007 0.000 1.165 144 A CA -0.518 51.502 52.037 -0.027 0.000 0.813 144 A CB 1.075 20.065 19.000 -0.017 0.000 1.197 144 A HN 0.778 nan 8.150 nan 0.000 0.484 145 S N 2.083 117.785 115.700 0.004 0.000 2.566 145 S HA 0.241 4.711 4.470 0.000 0.000 0.280 145 S C -0.074 174.533 174.600 0.012 0.000 1.343 145 S CA 0.132 58.339 58.200 0.012 0.000 1.036 145 S CB 0.224 63.440 63.200 0.026 0.000 0.866 145 S HN 0.634 nan 8.310 nan 0.000 0.526 146 K N 1.789 122.194 120.400 0.009 0.000 2.118 146 K HA 0.492 4.813 4.320 0.000 0.000 0.254 146 K C -2.451 174.157 176.600 0.013 0.000 0.961 146 K CA -2.411 53.882 56.287 0.010 0.000 0.876 146 K CB 0.931 33.435 32.500 0.006 0.000 1.077 146 K HN 0.549 nan 8.250 nan 0.000 0.440 147 P HA -0.000 nan 4.420 nan 0.000 0.266 147 P C -0.867 176.448 177.300 0.026 0.000 1.195 147 P CA 0.077 63.192 63.100 0.026 0.000 0.768 147 P CB 0.655 32.374 31.700 0.031 0.000 0.838 148 R N 2.045 122.566 120.500 0.036 0.000 2.486 148 R HA 0.303 4.643 4.340 0.000 0.000 0.286 148 R C 0.496 176.843 176.300 0.078 0.000 0.999 148 R CA -0.760 55.360 56.100 0.033 0.000 0.993 148 R CB 0.851 31.166 30.300 0.025 0.000 1.084 148 R HN 0.545 nan 8.270 nan 0.000 0.487 149 E N 0.979 121.226 120.200 0.078 0.000 2.392 149 E HA 0.130 4.480 4.350 0.000 0.000 0.264 149 E C -0.418 176.317 176.600 0.226 0.000 1.024 149 E CA -0.124 56.356 56.400 0.134 0.000 0.903 149 E CB 0.985 30.762 29.700 0.127 0.000 0.963 149 E HN 0.119 nan 8.360 nan 0.000 0.432 150 V N 3.338 123.387 119.914 0.225 0.000 2.459 150 V HA 0.488 4.608 4.120 0.000 0.000 0.295 150 V C -0.049 176.142 176.094 0.163 0.000 1.029 150 V CA -0.571 61.883 62.300 0.256 0.000 0.874 150 V CB 1.532 33.534 31.823 0.298 0.000 0.985 150 V HN 0.611 nan 8.190 nan 0.000 0.438 151 R N 3.099 123.658 120.500 0.099 0.000 2.626 151 R HA 0.511 4.851 4.340 0.000 0.000 0.274 151 R C -1.026 175.134 176.300 -0.234 0.000 1.031 151 R CA -0.616 55.396 56.100 -0.147 0.000 0.898 151 R CB 2.284 32.424 30.300 -0.267 0.000 1.222 151 R HN 0.935 nan 8.270 nan 0.000 0.455 152 E N 3.702 123.618 120.200 -0.472 0.000 2.191 152 E HA 0.395 4.746 4.350 0.000 0.000 0.274 152 E C -1.483 174.825 176.600 -0.488 0.000 0.948 152 E CA -0.605 55.542 56.400 -0.422 0.000 0.802 152 E CB 1.313 30.613 29.700 -0.667 0.000 1.137 152 E HN 0.289 nan 8.360 nan 0.000 0.397 153 F N 1.527 121.491 119.950 0.023 0.000 2.547 153 F HA 0.285 4.812 4.527 0.000 0.000 0.316 153 F C -0.323 175.522 175.800 0.075 0.000 1.121 153 F CA -1.100 56.900 58.000 -0.001 0.000 0.911 153 F CB 1.741 40.672 39.000 -0.116 0.000 1.179 153 F HN 0.661 nan 8.300 nan 0.000 0.443 154 N N 1.364 120.149 118.700 0.141 0.000 2.725 154 N HA -0.157 4.583 4.740 0.000 0.000 0.251 154 N C 0.925 176.478 175.510 0.072 0.000 1.031 154 N CA 0.847 53.956 53.050 0.098 0.000 0.720 154 N CB -1.120 37.443 38.487 0.126 0.000 0.930 154 N HN 1.235 nan 8.380 nan 0.000 0.543 155 G N -1.524 107.284 108.800 0.013 0.000 2.184 155 G HA2 -0.413 3.547 3.960 0.000 0.000 0.264 155 G HA3 -0.413 3.547 3.960 0.000 0.000 0.264 155 G C -0.057 174.835 174.900 -0.012 0.000 0.975 155 G CA 0.819 45.914 45.100 -0.009 0.000 0.642 155 G HN 0.715 nan 8.290 nan 0.000 0.536 156 Q N -0.422 119.371 119.800 -0.012 0.000 2.297 156 Q HA 0.613 4.953 4.340 0.000 0.000 0.268 156 Q C -0.776 175.010 176.000 -0.357 0.000 1.045 156 Q CA -0.922 54.792 55.803 -0.149 0.000 0.861 156 Q CB 1.017 29.618 28.738 -0.229 0.000 1.344 156 Q HN 0.477 nan 8.270 nan 0.000 0.452 157 H N 1.071 119.730 119.070 -0.685 0.000 2.489 157 H HA 0.440 4.996 4.556 0.001 0.000 0.322 157 H C -1.229 173.543 175.328 -0.928 0.000 1.091 157 H CA 0.190 55.764 56.048 -0.790 0.000 1.291 157 H CB 0.569 29.512 29.762 -1.365 0.000 1.436 157 H HN 0.360 nan 8.280 nan 0.000 0.480 158 F N 1.873 121.776 119.950 -0.078 0.000 2.603 158 F HA 0.471 4.998 4.527 0.000 0.000 0.317 158 F C -0.047 175.898 175.800 0.241 0.000 1.066 158 F CA -1.179 56.884 58.000 0.105 0.000 0.941 158 F CB 1.496 40.591 39.000 0.158 0.000 1.291 158 F HN 0.370 nan 8.300 nan 0.000 0.472 159 I N 0.468 121.327 120.570 0.482 0.000 2.740 159 I HA 0.669 4.839 4.170 0.000 0.000 0.303 159 I C -1.523 174.717 176.117 0.206 0.000 1.044 159 I CA -1.224 60.291 61.300 0.358 0.000 1.064 159 I CB 2.038 40.175 38.000 0.229 0.000 1.249 159 I HN 0.431 nan 8.210 nan 0.000 0.433 160 L N 4.400 125.629 121.223 0.010 0.000 2.290 160 L HA 0.454 4.795 4.340 0.000 0.000 0.284 160 L C -0.371 176.264 176.870 -0.392 0.000 1.078 160 L CA 0.626 55.200 54.840 -0.443 0.000 0.815 160 L CB 0.366 42.163 42.059 -0.436 0.000 1.162 160 L HN 0.583 nan 8.230 nan 0.000 0.435 161 E N 4.516 124.323 120.200 -0.656 0.000 2.222 161 E HA 0.372 4.722 4.350 0.000 0.000 0.267 161 E C -0.993 175.295 176.600 -0.520 0.000 0.884 161 E CA -0.537 55.515 56.400 -0.580 0.000 0.764 161 E CB 1.783 31.038 29.700 -0.740 0.000 1.169 161 E HN 0.595 nan 8.360 nan 0.000 0.413 162 E N 0.739 120.803 120.200 -0.226 0.000 2.248 162 E HA 0.537 4.887 4.350 0.000 0.000 0.272 162 E C -0.370 176.248 176.600 0.029 0.000 1.008 162 E CA -0.861 55.485 56.400 -0.091 0.000 0.856 162 E CB 1.585 31.247 29.700 -0.062 0.000 1.120 162 E HN 0.513 nan 8.360 nan 0.000 0.397 163 A N 2.776 125.648 122.820 0.086 0.000 2.520 163 A HA 0.189 4.509 4.320 0.000 0.000 0.235 163 A C -0.086 177.537 177.584 0.066 0.000 1.065 163 A CA 0.244 52.348 52.037 0.112 0.000 0.764 163 A CB 0.017 19.067 19.000 0.085 0.000 1.002 163 A HN 0.545 nan 8.150 nan 0.000 0.502 164 I N 1.866 122.477 120.570 0.068 0.000 2.433 164 I HA 0.536 4.706 4.170 0.000 0.000 0.292 164 I C 0.208 176.348 176.117 0.039 0.000 1.001 164 I CA -0.452 60.877 61.300 0.047 0.000 1.119 164 I CB 1.622 39.653 38.000 0.052 0.000 1.289 164 I HN 0.904 nan 8.210 nan 0.000 0.438 165 R N 4.515 125.034 120.500 0.031 0.000 2.515 165 R HA 0.690 5.030 4.340 0.000 0.000 0.278 165 R C -1.033 175.283 176.300 0.028 0.000 1.107 165 R CA -0.727 55.389 56.100 0.027 0.000 0.945 165 R CB 1.459 31.772 30.300 0.022 0.000 1.219 165 R HN 0.631 nan 8.270 nan 0.000 0.434 166 G N 0.578 109.398 108.800 0.034 0.000 2.531 166 G HA2 0.194 4.154 3.960 0.000 0.000 0.313 166 G HA3 0.194 4.154 3.960 0.000 0.000 0.313 166 G C -0.141 174.776 174.900 0.029 0.000 1.238 166 G CA -0.614 44.514 45.100 0.046 0.000 0.994 166 G HN 0.712 nan 8.290 nan 0.000 0.493 167 D N -1.015 119.422 120.400 0.063 0.000 2.194 167 D HA 0.055 4.696 4.640 0.000 0.000 0.204 167 D C -0.138 176.036 176.300 -0.210 0.000 0.964 167 D CA 1.227 55.224 54.000 -0.006 0.000 0.846 167 D CB 0.271 41.174 40.800 0.172 0.000 0.962 167 D HN 0.142 nan 8.370 nan 0.000 0.490 168 F N -0.497 119.470 119.950 0.030 0.000 2.626 168 F HA 0.552 5.079 4.527 0.001 0.000 0.311 168 F C -0.629 175.187 175.800 0.026 0.000 1.088 168 F CA -1.164 56.856 58.000 0.032 0.000 0.949 168 F CB 2.030 41.038 39.000 0.014 0.000 1.322 168 F HN -0.305 nan 8.300 nan 0.000 0.461 169 A N 2.236 125.190 122.820 0.224 0.000 2.398 169 A HA 0.823 5.143 4.320 0.000 0.000 0.301 169 A C -1.800 175.858 177.584 0.124 0.000 1.041 169 A CA -0.561 51.555 52.037 0.131 0.000 0.711 169 A CB 1.083 20.128 19.000 0.075 0.000 1.240 169 A HN 0.715 nan 8.150 nan 0.000 0.420 170 L N 3.778 125.055 121.223 0.089 0.000 2.313 170 L HA 0.549 4.889 4.340 0.000 0.000 0.273 170 L C -0.104 176.810 176.870 0.074 0.000 1.028 170 L CA -0.857 54.024 54.840 0.068 0.000 0.871 170 L CB 1.122 43.200 42.059 0.033 0.000 1.242 170 L HN 0.615 nan 8.230 nan 0.000 0.434 171 V N 0.740 120.710 119.914 0.094 0.000 2.667 171 V HA 0.701 4.821 4.120 0.000 0.000 0.308 171 V C -0.445 175.748 176.094 0.165 0.000 1.048 171 V CA -0.712 61.669 62.300 0.134 0.000 0.928 171 V CB 2.095 34.018 31.823 0.167 0.000 1.004 171 V HN 0.644 nan 8.190 nan 0.000 0.444 172 K N 3.675 124.198 120.400 0.205 0.000 2.182 172 K HA 0.915 5.235 4.320 0.000 0.000 0.262 172 K C -0.517 176.280 176.600 0.328 0.000 0.957 172 K CA 0.310 56.730 56.287 0.221 0.000 0.842 172 K CB 1.302 33.916 32.500 0.189 0.000 1.099 172 K HN 1.407 nan 8.250 nan 0.000 0.438 173 A N 3.046 126.004 122.820 0.230 0.000 2.564 173 A HA 0.529 4.849 4.320 0.000 0.000 0.288 173 A C -0.652 177.015 177.584 0.140 0.000 1.164 173 A CA -0.739 51.390 52.037 0.154 0.000 0.712 173 A CB 0.183 19.057 19.000 -0.210 0.000 1.303 173 A HN 0.876 nan 8.150 nan 0.000 0.418 174 W N 0.762 121.987 121.300 -0.126 0.000 2.539 174 W HA 0.319 4.979 4.660 0.000 0.000 0.315 174 W C 0.184 176.667 176.519 -0.060 0.000 1.148 174 W CA 1.212 58.503 57.345 -0.090 0.000 1.403 174 W CB -0.092 29.332 29.460 -0.060 0.000 1.168 174 W HN 0.564 nan 8.180 nan 0.000 0.489 175 K N -0.464 119.862 120.400 -0.124 0.000 2.400 175 K HA 0.665 4.986 4.320 0.000 0.000 0.246 175 K C -1.335 175.280 176.600 0.025 0.000 0.995 175 K CA -0.814 55.378 56.287 -0.160 0.000 0.840 175 K CB 2.155 34.474 32.500 -0.302 0.000 1.293 175 K HN -0.129 nan 8.250 nan 0.000 0.445 176 A N 1.658 124.551 122.820 0.122 0.000 2.459 176 A HA 0.404 4.724 4.320 0.000 0.000 0.296 176 A C -1.520 176.159 177.584 0.159 0.000 1.039 176 A CA -0.911 51.234 52.037 0.180 0.000 0.698 176 A CB 0.927 19.971 19.000 0.073 0.000 1.261 176 A HN 0.799 nan 8.150 nan 0.000 0.405 177 D N 1.097 121.611 120.400 0.191 0.000 2.383 177 D HA 0.228 4.868 4.640 0.000 0.000 0.248 177 D C 0.656 177.034 176.300 0.130 0.000 1.170 177 D CA -0.393 53.577 54.000 -0.051 0.000 0.977 177 D CB 0.460 41.142 40.800 -0.196 0.000 1.120 177 D HN 0.489 nan 8.370 nan 0.000 0.481 178 Q N -0.446 119.376 119.800 0.036 0.000 2.541 178 Q HA -0.019 4.321 4.340 0.000 0.000 0.215 178 Q C 1.300 177.369 176.000 0.114 0.000 0.977 178 Q CA 0.927 56.741 55.803 0.018 0.000 0.934 178 Q CB -0.097 28.541 28.738 -0.166 0.000 0.988 178 Q HN 0.624 nan 8.270 nan 0.000 0.521 179 A N -0.406 122.509 122.820 0.158 0.000 2.147 179 A HA 0.338 4.658 4.320 0.000 0.000 0.211 179 A C 1.564 179.295 177.584 0.246 0.000 1.160 179 A CA 0.885 53.017 52.037 0.159 0.000 0.781 179 A CB 0.282 19.333 19.000 0.084 0.000 0.842 179 A HN 0.414 nan 8.150 nan 0.000 0.475 180 G N -0.877 108.092 108.800 0.281 0.000 2.192 180 G HA2 -0.177 3.783 3.960 0.000 0.000 0.193 180 G HA3 -0.177 3.783 3.960 0.000 0.000 0.193 180 G C -0.238 174.718 174.900 0.093 0.000 0.999 180 G CA -0.124 45.066 45.100 0.150 0.000 0.659 180 G HN 0.368 nan 8.290 nan 0.000 0.503 181 N N 0.687 119.472 118.700 0.143 0.000 2.483 181 N HA 0.393 5.133 4.740 0.000 0.000 0.264 181 N C -0.042 175.509 175.510 0.068 0.000 1.197 181 N CA 0.413 53.532 53.050 0.115 0.000 0.927 181 N CB 1.988 40.595 38.487 0.200 0.000 1.065 181 N HN 0.161 nan 8.380 nan 0.000 0.461 182 V N 1.367 121.200 119.914 -0.135 0.000 2.628 182 V HA 0.533 4.654 4.120 0.000 0.000 0.306 182 V C 0.400 176.114 176.094 -0.633 0.000 1.045 182 V CA -0.630 61.472 62.300 -0.330 0.000 0.905 182 V CB 1.973 33.621 31.823 -0.293 0.000 0.997 182 V HN 0.846 nan 8.190 nan 0.000 0.436 183 T N 0.756 114.840 114.554 -0.784 0.000 2.906 183 T HA 0.816 5.166 4.350 0.000 0.000 0.295 183 T C -1.068 173.350 174.700 -0.469 0.000 1.075 183 T CA -0.554 61.091 62.100 -0.759 0.000 1.005 183 T CB 1.773 70.046 68.868 -0.992 0.000 1.136 183 T HN 0.162 nan 8.240 nan 0.000 0.498 184 F N 0.029 120.281 119.950 0.502 0.000 2.561 184 F HA 0.695 5.223 4.527 0.000 0.000 0.321 184 F C 0.588 176.532 175.800 0.241 0.000 1.065 184 F CA -1.234 56.947 58.000 0.302 0.000 0.934 184 F CB 2.023 41.098 39.000 0.125 0.000 1.215 184 F HN 0.546 nan 8.300 nan 0.000 0.471 185 R N 2.386 122.974 120.500 0.146 0.000 2.460 185 R HA 0.360 4.700 4.340 0.000 0.000 0.303 185 R C -0.039 175.997 176.300 -0.439 0.000 0.968 185 R CA -0.419 55.493 56.100 -0.314 0.000 0.889 185 R CB 0.781 30.528 30.300 -0.922 0.000 1.123 185 R HN 0.685 nan 8.270 nan 0.000 0.455 186 K N 0.514 120.490 120.400 -0.706 0.000 2.004 186 K HA -0.270 4.050 4.320 0.000 0.000 0.116 186 K C 0.844 176.736 176.600 -1.180 0.000 1.340 186 K CA 1.985 57.423 56.287 -1.414 0.000 0.509 186 K CB -1.689 30.329 32.500 -0.804 0.000 0.538 186 K HN 0.819 nan 8.250 nan 0.000 0.955 187 S N 0.517 115.770 115.700 -0.745 0.000 2.671 187 S HA 0.287 4.757 4.470 0.000 0.000 0.220 187 S C 1.469 175.932 174.600 -0.228 0.000 0.951 187 S CA 0.693 58.667 58.200 -0.377 0.000 0.932 187 S CB 0.183 63.257 63.200 -0.210 0.000 0.777 187 S HN 0.641 nan 8.310 nan 0.000 0.508 188 A N 1.613 124.305 122.820 -0.213 0.000 2.209 188 A HA 0.149 4.469 4.320 0.000 0.000 0.212 188 A C 2.174 179.715 177.584 -0.071 0.000 1.158 188 A CA 0.536 52.526 52.037 -0.078 0.000 0.742 188 A CB -0.500 18.468 19.000 -0.054 0.000 0.790 188 A HN 0.571 nan 8.150 nan 0.000 0.472 189 R N 0.646 121.037 120.500 -0.183 0.000 2.064 189 R HA -0.188 4.152 4.340 0.000 0.000 0.228 189 R C 1.701 177.781 176.300 -0.366 0.000 1.144 189 R CA 1.745 57.597 56.100 -0.413 0.000 0.932 189 R CB -0.474 29.592 30.300 -0.390 0.000 0.833 189 R HN 0.734 nan 8.270 nan 0.000 0.429 190 N N -0.871 117.680 118.700 -0.248 0.000 1.109 190 N HA -0.356 4.384 4.740 0.000 0.000 0.142 190 N C 0.958 176.337 175.510 -0.217 0.000 0.434 190 N CA 2.592 55.543 53.050 -0.164 0.000 0.976 190 N CB -1.494 37.045 38.487 0.087 0.000 1.494 190 N HN 0.208 nan 8.380 nan 0.000 0.474 191 F N 0.140 120.050 119.950 -0.066 0.000 2.558 191 F HA 0.190 4.718 4.527 0.000 0.000 0.298 191 F C 2.232 177.953 175.800 -0.132 0.000 1.119 191 F CA 0.346 58.307 58.000 -0.066 0.000 1.451 191 F CB -0.405 38.597 39.000 0.002 0.000 1.091 191 F HN 0.264 nan 8.300 nan 0.000 0.563 192 N N 0.713 119.380 118.700 -0.055 0.000 2.094 192 N HA -0.218 4.523 4.740 0.000 0.000 0.191 192 N C 2.104 177.477 175.510 -0.229 0.000 1.023 192 N CA 1.288 54.264 53.050 -0.124 0.000 0.857 192 N CB -0.627 37.764 38.487 -0.161 0.000 1.013 192 N HN 0.340 nan 8.380 nan 0.000 0.426 193 L N 1.767 122.670 121.223 -0.533 0.000 1.976 193 L HA -0.007 4.333 4.340 0.000 0.000 0.209 193 L C -1.371 175.398 176.870 -0.169 0.000 1.071 193 L CA 0.966 55.600 54.840 -0.344 0.000 0.746 193 L CB -1.175 40.638 42.059 -0.410 0.000 0.890 193 L HN 0.100 nan 8.230 nan 0.000 0.432 197 K N 0.502 120.744 120.400 -0.264 0.000 2.402 197 K HA 0.464 4.784 4.320 0.000 0.000 0.203 197 K C 0.809 177.331 176.600 -0.129 0.000 1.077 197 K CA 0.777 56.839 56.287 -0.375 0.000 1.051 197 K CB 0.852 32.953 32.500 -0.665 0.000 0.907 197 K HN 0.250 nan 8.250 nan 0.000 0.554 198 A N 1.355 124.133 122.820 -0.070 0.000 2.713 198 A HA 0.632 4.952 4.320 0.000 0.000 0.296 198 A C -0.184 177.407 177.584 0.012 0.000 1.255 198 A CA -0.325 51.703 52.037 -0.016 0.000 0.955 198 A CB 0.243 19.236 19.000 -0.012 0.000 1.149 198 A HN 0.154 nan 8.150 nan 0.000 0.538 199 A N -0.876 121.959 122.820 0.025 0.000 2.475 199 A HA 0.638 4.959 4.320 0.000 0.000 0.301 199 A C 0.746 178.348 177.584 0.031 0.000 1.059 199 A CA -0.310 51.739 52.037 0.020 0.000 0.710 199 A CB 0.825 19.839 19.000 0.024 0.000 1.288 199 A HN 0.062 nan 8.150 nan 0.000 0.408 200 E N 0.662 120.828 120.200 -0.058 0.000 2.070 200 E HA -0.109 4.242 4.350 0.000 0.000 0.197 200 E C 0.007 176.520 176.600 -0.145 0.000 1.004 200 E CA 1.736 58.068 56.400 -0.114 0.000 0.805 200 E CB 0.080 29.660 29.700 -0.200 0.000 0.744 200 E HN 0.664 nan 8.360 nan 0.000 0.451 201 T N 0.802 115.194 114.554 -0.269 0.000 2.847 201 T HA 0.302 4.652 4.350 0.000 0.000 0.291 201 T C -0.614 174.132 174.700 0.077 0.000 0.998 201 T CA -0.420 61.591 62.100 -0.148 0.000 0.967 201 T CB 1.916 70.385 68.868 -0.665 0.000 0.954 201 T HN -0.185 nan 8.240 nan 0.000 0.441 202 T N 3.126 117.875 114.554 0.324 0.000 2.767 202 T HA 0.531 4.881 4.350 0.000 0.000 0.284 202 T C -0.169 174.577 174.700 0.076 0.000 0.973 202 T CA -0.503 61.632 62.100 0.058 0.000 0.996 202 T CB 0.878 69.613 68.868 -0.221 0.000 0.927 202 T HN 0.339 nan 8.240 nan 0.000 0.456 203 V N 4.415 124.381 119.914 0.086 0.000 2.376 203 V HA 0.438 4.559 4.120 0.000 0.000 0.287 203 V C -0.254 175.860 176.094 0.033 0.000 1.015 203 V CA -0.800 61.528 62.300 0.047 0.000 0.834 203 V CB 1.562 33.414 31.823 0.050 0.000 1.001 203 V HN 0.684 nan 8.190 nan 0.000 0.428 204 V N 5.167 125.087 119.914 0.011 0.000 2.417 204 V HA 0.483 4.603 4.120 0.000 0.000 0.291 204 V C 0.011 176.126 176.094 0.035 0.000 1.024 204 V CA -0.621 61.699 62.300 0.034 0.000 0.861 204 V CB 1.834 33.664 31.823 0.013 0.000 0.985 204 V HN 1.052 nan 8.190 nan 0.000 0.436 205 E N 4.738 124.990 120.200 0.086 0.000 2.166 205 E HA 0.717 5.067 4.350 0.000 0.000 0.275 205 E C -0.844 175.861 176.600 0.174 0.000 0.941 205 E CA -0.744 55.733 56.400 0.128 0.000 0.784 205 E CB 2.165 31.959 29.700 0.157 0.000 1.115 205 E HN 0.487 nan 8.360 nan 0.000 0.399 206 V N 0.287 120.305 119.914 0.173 0.000 2.919 206 V HA 0.357 4.477 4.120 0.000 0.000 0.316 206 V C 0.638 176.861 176.094 0.216 0.000 1.077 206 V CA -0.795 61.595 62.300 0.150 0.000 0.977 206 V CB 1.682 33.552 31.823 0.077 0.000 1.039 206 V HN 0.867 nan 8.190 nan 0.000 0.441 207 E N 0.602 120.868 120.200 0.110 0.000 2.216 207 E HA 0.103 4.453 4.350 0.000 0.000 0.192 207 E C 0.347 177.045 176.600 0.164 0.000 0.988 207 E CA 1.061 57.523 56.400 0.105 0.000 0.834 207 E CB 0.406 30.101 29.700 -0.009 0.000 0.772 207 E HN 0.833 nan 8.360 nan 0.000 0.479 208 E N -0.107 120.151 120.200 0.097 0.000 2.363 208 E HA 0.299 4.649 4.350 0.000 0.000 0.281 208 E C -1.580 175.029 176.600 0.014 0.000 0.953 208 E CA -0.372 56.059 56.400 0.052 0.000 0.778 208 E CB 1.570 31.277 29.700 0.012 0.000 1.220 208 E HN -0.074 nan 8.360 nan 0.000 0.431 209 I N 4.508 125.099 120.570 0.035 0.000 2.330 209 I HA 0.309 4.479 4.170 0.000 0.000 0.289 209 I C 0.139 176.234 176.117 -0.036 0.000 1.001 209 I CA -0.837 60.490 61.300 0.044 0.000 1.193 209 I CB 1.178 39.257 38.000 0.132 0.000 1.345 209 I HN 0.294 nan 8.210 nan 0.000 0.461 210 V N 2.782 122.626 119.914 -0.116 0.000 3.093 210 V HA 0.619 4.739 4.120 0.000 0.000 0.320 210 V C -0.565 175.402 176.094 -0.211 0.000 1.093 210 V CA -0.764 61.411 62.300 -0.208 0.000 1.016 210 V CB 1.809 33.410 31.823 -0.371 0.000 1.096 210 V HN 0.680 nan 8.190 nan 0.000 0.452 211 D N 0.731 121.004 120.400 -0.212 0.000 2.294 211 D HA 0.410 5.051 4.640 0.000 0.000 0.250 211 D C 0.353 176.516 176.300 -0.229 0.000 1.058 211 D CA -0.874 53.017 54.000 -0.183 0.000 0.950 211 D CB 0.732 41.450 40.800 -0.137 0.000 1.158 211 D HN 0.660 nan 8.370 nan 0.000 0.453 212 I N 0.440 120.911 120.570 -0.164 0.000 2.919 212 I HA 0.138 4.308 4.170 0.000 0.000 0.303 212 I C 1.731 177.759 176.117 -0.149 0.000 1.221 212 I CA 1.314 62.528 61.300 -0.142 0.000 1.444 212 I CB -0.182 37.772 38.000 -0.077 0.000 1.331 212 I HN 0.851 nan 8.210 nan 0.000 0.572 213 G N 3.476 112.186 108.800 -0.150 0.000 2.179 213 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 213 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 213 G C 0.897 175.699 174.900 -0.162 0.000 0.990 213 G CA 0.336 45.367 45.100 -0.114 0.000 0.646 213 G HN 0.575 nan 8.290 nan 0.000 0.517 214 S N -0.237 115.267 115.700 -0.327 0.000 2.428 214 S HA 0.317 4.787 4.470 0.000 0.000 0.230 214 S C 0.646 175.076 174.600 -0.284 0.000 1.014 214 S CA 0.671 58.631 58.200 -0.401 0.000 0.957 214 S CB -0.075 62.719 63.200 -0.676 0.000 0.784 214 S HN 0.386 nan 8.310 nan 0.000 0.499 215 F N 1.265 121.158 119.950 -0.095 0.000 2.422 215 F HA 0.655 5.182 4.527 0.000 0.000 0.333 215 F C 0.464 176.228 175.800 -0.060 0.000 1.095 215 F CA -2.346 55.595 58.000 -0.098 0.000 1.038 215 F CB 0.422 39.347 39.000 -0.125 0.000 1.156 215 F HN -0.106 nan 8.300 nan 0.000 0.483 216 A N 4.938 127.855 122.820 0.163 0.000 2.409 216 A HA 0.371 4.691 4.320 0.000 0.000 0.267 216 A C -1.376 176.256 177.584 0.080 0.000 1.127 216 A CA -1.213 50.876 52.037 0.087 0.000 0.795 216 A CB -0.141 18.899 19.000 0.067 0.000 1.061 216 A HN 0.585 nan 8.150 nan 0.000 0.502 217 P HA -0.262 nan 4.420 nan 0.000 0.218 217 P C 0.778 178.102 177.300 0.040 0.000 1.154 217 P CA 1.710 64.841 63.100 0.052 0.000 0.872 217 P CB 0.104 31.827 31.700 0.038 0.000 0.790 218 E N -0.570 119.654 120.200 0.039 0.000 2.511 218 E HA -0.068 4.282 4.350 0.000 0.000 0.196 218 E C 0.326 176.957 176.600 0.051 0.000 1.066 218 E CA 0.597 57.021 56.400 0.040 0.000 0.871 218 E CB -0.609 29.112 29.700 0.036 0.000 0.863 218 E HN 0.336 nan 8.360 nan 0.000 0.520 219 D N 0.816 121.239 120.400 0.039 0.000 2.501 219 D HA 0.244 4.884 4.640 0.000 0.000 0.224 219 D C 0.110 176.344 176.300 -0.110 0.000 1.202 219 D CA -0.259 53.763 54.000 0.036 0.000 0.829 219 D CB 0.626 41.454 40.800 0.047 0.000 1.023 219 D HN 0.185 nan 8.370 nan 0.000 0.499 220 I N 1.207 121.713 120.570 -0.108 0.000 2.396 220 I HA 0.034 4.205 4.170 0.000 0.000 0.289 220 I C 1.563 177.646 176.117 -0.056 0.000 1.056 220 I CA -0.093 61.054 61.300 -0.254 0.000 1.365 220 I CB 0.769 38.701 38.000 -0.113 0.000 1.407 220 I HN -0.015 nan 8.210 nan 0.000 0.509 221 H N 6.236 125.245 119.070 -0.103 0.000 2.395 221 H HA 0.144 4.700 4.556 0.000 0.000 0.299 221 H C -0.024 175.384 175.328 0.134 0.000 1.070 221 H CA 0.449 56.535 56.048 0.062 0.000 1.356 221 H CB 0.509 30.384 29.762 0.188 0.000 1.401 221 H HN 0.320 nan 8.280 nan 0.000 0.524 222 I N 2.246 122.922 120.570 0.176 0.000 2.517 222 I HA 0.175 4.345 4.170 0.000 0.000 0.280 222 I C -2.541 173.664 176.117 0.146 0.000 1.061 222 I CA -2.553 58.881 61.300 0.223 0.000 1.091 222 I CB 1.778 39.924 38.000 0.242 0.000 1.205 222 I HN -0.124 nan 8.210 nan 0.000 0.459 223 P HA 0.050 nan 4.420 nan 0.000 0.266 223 P C 0.790 178.109 177.300 0.031 0.000 1.195 223 P CA -0.159 62.974 63.100 0.055 0.000 0.768 223 P CB 0.661 32.357 31.700 -0.007 0.000 0.838 224 K N 3.195 123.606 120.400 0.019 0.000 2.189 224 K HA -0.206 4.115 4.320 0.000 0.000 0.207 224 K C 1.802 178.398 176.600 -0.007 0.000 1.046 224 K CA 1.520 57.822 56.287 0.025 0.000 0.928 224 K CB -0.921 31.608 32.500 0.049 0.000 0.720 224 K HN 0.339 nan 8.250 nan 0.000 0.458 225 I N 0.438 120.951 120.570 -0.096 0.000 2.623 225 I HA -0.271 3.899 4.170 0.000 0.000 0.261 225 I C 1.134 177.168 176.117 -0.139 0.000 1.204 225 I CA 1.288 62.495 61.300 -0.156 0.000 1.444 225 I CB 0.057 37.876 38.000 -0.303 0.000 1.094 225 I HN 0.169 nan 8.210 nan 0.000 0.451 226 Y N -0.500 119.784 120.300 -0.027 0.000 2.497 226 Y HA 0.196 4.746 4.550 0.000 0.000 0.265 226 Y C 0.958 176.661 175.900 -0.329 0.000 1.111 226 Y CA -0.163 57.858 58.100 -0.132 0.000 1.288 226 Y CB -0.097 38.321 38.460 -0.071 0.000 1.082 226 Y HN -0.212 nan 8.280 nan 0.000 0.536 227 V N 2.623 122.514 119.914 -0.038 0.000 2.313 227 V HA 0.029 4.150 4.120 0.000 0.000 0.252 227 V C 0.798 176.869 176.094 -0.039 0.000 1.112 227 V CA -0.297 61.948 62.300 -0.092 0.000 0.984 227 V CB -0.161 31.639 31.823 -0.039 0.000 1.157 227 V HN 0.381 nan 8.190 nan 0.000 0.493 228 H N 3.708 122.809 119.070 0.051 0.000 2.333 228 H HA 0.156 4.713 4.556 0.000 0.000 0.302 228 H C 0.875 176.244 175.328 0.068 0.000 1.075 228 H CA 0.941 57.020 56.048 0.052 0.000 1.348 228 H CB 0.286 30.073 29.762 0.042 0.000 1.393 228 H HN 0.447 nan 8.280 nan 0.000 0.509 229 R N 0.458 121.054 120.500 0.160 0.000 2.513 229 R HA 0.435 4.775 4.340 0.000 0.000 0.301 229 R C -1.331 174.961 176.300 -0.012 0.000 0.968 229 R CA -0.835 55.346 56.100 0.136 0.000 0.872 229 R CB 2.474 32.802 30.300 0.046 0.000 1.177 229 R HN -0.049 nan 8.270 nan 0.000 0.444 230 L N 3.154 124.332 121.223 -0.075 0.000 2.362 230 L HA 0.671 5.011 4.340 0.000 0.000 0.275 230 L C -1.378 175.456 176.870 -0.059 0.000 0.998 230 L CA -0.812 53.903 54.840 -0.210 0.000 0.820 230 L CB 2.131 43.820 42.059 -0.618 0.000 1.270 230 L HN 0.448 nan 8.230 nan 0.000 0.415 231 V N 4.835 124.754 119.914 0.008 0.000 2.888 231 V HA 0.497 4.617 4.120 0.000 0.000 0.309 231 V C -1.039 175.120 176.094 0.109 0.000 1.114 231 V CA -0.836 61.524 62.300 0.100 0.000 0.940 231 V CB 2.152 34.026 31.823 0.086 0.000 1.021 231 V HN 0.898 nan 8.190 nan 0.000 0.426 232 K N 4.539 125.024 120.400 0.141 0.000 2.258 232 K HA 0.582 4.902 4.320 0.000 0.000 0.284 232 K C 0.348 177.033 176.600 0.143 0.000 1.051 232 K CA 0.149 56.533 56.287 0.161 0.000 0.923 232 K CB 0.928 33.522 32.500 0.157 0.000 1.046 232 K HN 1.032 nan 8.250 nan 0.000 0.474 233 G N 3.354 112.282 108.800 0.213 0.000 2.380 233 G HA2 -0.042 3.918 3.960 0.000 0.000 0.242 233 G HA3 -0.042 3.918 3.960 0.000 0.000 0.242 233 G C 0.173 175.008 174.900 -0.107 0.000 1.298 233 G CA -0.274 44.816 45.100 -0.016 0.000 0.878 233 G HN 0.892 nan 8.290 nan 0.000 0.542 234 E N 0.643 120.739 120.200 -0.174 0.000 2.190 234 E HA 0.017 4.368 4.350 0.000 0.000 0.191 234 E C 0.931 177.441 176.600 -0.150 0.000 0.978 234 E CA 0.621 56.961 56.400 -0.100 0.000 0.839 234 E CB 0.310 29.976 29.700 -0.056 0.000 0.787 234 E HN 0.489 nan 8.360 nan 0.000 0.473 235 K N 0.308 120.521 120.400 -0.312 0.000 2.541 235 K HA 0.252 4.572 4.320 0.000 0.000 0.250 235 K C -1.994 174.374 176.600 -0.386 0.000 0.950 235 K CA -0.463 55.688 56.287 -0.226 0.000 0.805 235 K CB 1.089 33.532 32.500 -0.094 0.000 1.166 235 K HN -0.177 nan 8.250 nan 0.000 0.430 236 Y N 2.626 122.981 120.300 0.091 0.000 2.332 236 Y HA 0.160 4.710 4.550 0.000 0.000 0.326 236 Y C 0.385 176.337 175.900 0.086 0.000 0.978 236 Y CA -0.799 57.366 58.100 0.108 0.000 1.205 236 Y CB 1.904 40.423 38.460 0.099 0.000 1.131 236 Y HN 0.644 nan 8.280 nan 0.000 0.462 237 E N 1.720 122.059 120.200 0.231 0.000 2.444 237 E HA 0.076 4.426 4.350 0.000 0.000 0.191 237 E C -0.101 176.524 176.600 0.040 0.000 1.041 237 E CA -0.237 56.220 56.400 0.095 0.000 0.883 237 E CB 0.132 29.840 29.700 0.014 0.000 1.024 237 E HN 0.268 nan 8.360 nan 0.000 0.470 238 K N 1.458 121.923 120.400 0.108 0.000 3.100 238 K HA -0.230 4.091 4.320 0.000 0.000 0.261 238 K C -0.045 176.538 176.600 -0.028 0.000 0.920 238 K CA 0.662 56.979 56.287 0.050 0.000 0.683 238 K CB -1.573 30.944 32.500 0.028 0.000 1.349 238 K HN 0.278 nan 8.250 nan 0.000 0.473 239 R N 0.970 121.402 120.500 -0.113 0.000 2.502 239 R HA 0.118 4.459 4.340 0.000 0.000 0.292 239 R C 0.162 176.396 176.300 -0.110 0.000 0.998 239 R CA 0.449 56.396 56.100 -0.255 0.000 1.056 239 R CB 0.179 30.039 30.300 -0.733 0.000 0.939 239 R HN 0.295 nan 8.270 nan 0.000 0.411 240 I N 4.591 125.105 120.570 -0.093 0.000 2.355 240 I HA 0.120 4.290 4.170 0.000 0.000 0.288 240 I C 1.153 177.246 176.117 -0.040 0.000 0.999 240 I CA -0.376 60.899 61.300 -0.042 0.000 1.163 240 I CB 1.822 39.803 38.000 -0.033 0.000 1.316 240 I HN 0.812 nan 8.210 nan 0.000 0.454 241 E N 6.104 126.297 120.200 -0.011 0.000 2.047 241 E HA -0.020 4.330 4.350 0.000 0.000 0.191 241 E C 0.256 176.851 176.600 -0.008 0.000 0.987 241 E CA 1.122 57.519 56.400 -0.004 0.000 0.799 241 E CB 0.463 30.174 29.700 0.018 0.000 0.752 241 E HN 0.488 nan 8.360 nan 0.000 0.449 242 R N 0.747 121.243 120.500 -0.007 0.000 2.521 242 R HA 0.252 4.592 4.340 0.000 0.000 0.295 242 R C -1.520 174.756 176.300 -0.041 0.000 1.183 242 R CA -0.676 55.411 56.100 -0.022 0.000 0.957 242 R CB 1.472 31.764 30.300 -0.013 0.000 1.171 242 R HN 0.053 nan 8.270 nan 0.000 0.494 243 L N 2.191 123.382 121.223 -0.053 0.000 2.369 243 L HA 0.264 4.604 4.340 0.000 0.000 0.279 243 L C -0.588 176.211 176.870 -0.118 0.000 1.108 243 L CA 0.690 55.491 54.840 -0.065 0.000 0.852 243 L CB 1.221 43.249 42.059 -0.052 0.000 1.169 243 L HN 0.453 nan 8.230 nan 0.000 0.452 244 S N 4.328 119.932 115.700 -0.160 0.000 2.718 244 S HA 0.626 5.096 4.470 0.000 0.000 0.294 244 S C -0.545 173.930 174.600 -0.209 0.000 1.157 244 S CA -0.565 57.433 58.200 -0.336 0.000 1.121 244 S CB 1.092 63.861 63.200 -0.718 0.000 1.015 244 S HN 0.388 nan 8.310 nan 0.000 0.479 245 V N 3.746 123.582 119.914 -0.130 0.000 2.994 245 V HA 0.704 4.824 4.120 0.000 0.000 0.318 245 V C 0.048 176.146 176.094 0.007 0.000 1.085 245 V CA -1.166 61.119 62.300 -0.025 0.000 0.998 245 V CB 2.050 33.862 31.823 -0.019 0.000 1.063 245 V HN 0.853 nan 8.190 nan 0.000 0.447 246 R N 1.118 121.651 120.500 0.056 0.000 2.795 246 R HA 0.716 5.056 4.340 0.000 0.000 0.275 246 R C -1.287 175.033 176.300 0.033 0.000 0.981 246 R CA -1.011 55.127 56.100 0.063 0.000 0.917 246 R CB 2.089 32.455 30.300 0.109 0.000 1.202 246 R HN 0.570 nan 8.270 nan 0.000 0.469 247 K N 1.086 121.500 120.400 0.023 0.000 2.130 247 K HA 0.111 4.431 4.320 0.000 0.000 0.268 247 K C -0.556 176.049 176.600 0.008 0.000 0.983 247 K CA -0.606 55.688 56.287 0.012 0.000 0.893 247 K CB 1.788 34.292 32.500 0.007 0.000 1.066 247 K HN 0.609 nan 8.250 nan 0.000 0.450 248 E N 3.252 123.454 120.200 0.004 0.000 2.346 248 E HA -0.055 4.295 4.350 0.000 0.000 0.317 248 E C -0.490 176.108 176.600 -0.004 0.000 1.404 248 E CA 0.141 56.540 56.400 -0.001 0.000 1.534 248 E CB -0.187 29.512 29.700 -0.001 0.000 1.309 248 E HN 0.661 nan 8.360 nan 0.000 0.499 249 E N 0.825 121.022 120.200 -0.005 0.000 2.524 249 E HA 0.062 4.413 4.350 0.000 0.000 0.136 249 E C -0.632 175.963 176.600 -0.008 0.000 0.846 249 E CA -0.444 55.953 56.400 -0.006 0.000 1.374 249 E CB 0.024 29.722 29.700 -0.003 0.000 1.087 249 E HN 0.069 nan 8.360 nan 0.000 0.513 260 D N -0.257 120.147 120.400 0.006 0.000 2.142 260 D HA 0.046 4.686 4.640 0.000 0.000 0.293 260 D C 1.174 177.464 176.300 -0.016 0.000 1.133 260 D CA 0.342 54.340 54.000 -0.002 0.000 1.023 260 D CB 0.086 40.879 40.800 -0.011 0.000 1.111 260 D HN 0.437 nan 8.370 nan 0.000 0.424 261 N N -0.437 118.242 118.700 -0.035 0.000 2.414 261 N HA -0.124 4.617 4.740 0.000 0.000 0.189 261 N C 2.242 177.682 175.510 -0.117 0.000 1.039 261 N CA 1.045 54.059 53.050 -0.060 0.000 0.889 261 N CB 0.352 38.805 38.487 -0.057 0.000 1.085 261 N HN 0.208 nan 8.380 nan 0.000 0.442 262 V N -0.082 119.754 119.914 -0.130 0.000 2.759 262 V HA -0.013 4.108 4.120 0.000 0.000 0.256 262 V C 2.228 178.244 176.094 -0.130 0.000 1.080 262 V CA 1.303 63.498 62.300 -0.175 0.000 1.101 262 V CB -0.704 31.032 31.823 -0.144 0.000 0.698 262 V HN 0.240 nan 8.190 nan 0.000 0.477 263 R N 0.003 120.454 120.500 -0.082 0.000 2.100 263 R HA -0.010 4.330 4.340 0.000 0.000 0.220 263 R C 2.491 178.754 176.300 -0.062 0.000 1.091 263 R CA 1.285 57.352 56.100 -0.055 0.000 0.986 263 R CB -0.279 30.008 30.300 -0.022 0.000 0.888 263 R HN 0.748 nan 8.270 nan 0.000 0.444 264 E N 0.310 120.471 120.200 -0.065 0.000 2.077 264 E HA -0.232 4.118 4.350 0.000 0.000 0.193 264 E C 1.899 178.423 176.600 -0.126 0.000 0.989 264 E CA 1.109 57.464 56.400 -0.075 0.000 0.800 264 E CB 0.146 29.821 29.700 -0.043 0.000 0.746 264 E HN 0.215 nan 8.360 nan 0.000 0.452 265 R N 0.202 120.622 120.500 -0.135 0.000 2.070 265 R HA -0.110 4.230 4.340 0.000 0.000 0.233 265 R C 2.523 178.739 176.300 -0.140 0.000 1.137 265 R CA 1.779 57.787 56.100 -0.153 0.000 0.945 265 R CB -0.263 29.869 30.300 -0.280 0.000 0.845 265 R HN 0.263 nan 8.270 nan 0.000 0.430 266 I N 0.360 120.851 120.570 -0.132 0.000 2.208 266 I HA -0.308 3.862 4.170 0.000 0.000 0.245 266 I C 2.182 178.242 176.117 -0.095 0.000 1.097 266 I CA 1.383 62.624 61.300 -0.098 0.000 1.363 266 I CB -0.332 37.624 38.000 -0.073 0.000 1.051 266 I HN 0.184 nan 8.210 nan 0.000 0.413 267 I N 0.775 121.281 120.570 -0.106 0.000 2.179 267 I HA -0.300 3.870 4.170 0.000 0.000 0.242 267 I C 2.455 178.439 176.117 -0.221 0.000 1.088 267 I CA 1.606 62.835 61.300 -0.117 0.000 1.357 267 I CB -0.401 37.537 38.000 -0.103 0.000 1.051 267 I HN 0.175 nan 8.210 nan 0.000 0.409 268 K N 0.117 120.328 120.400 -0.314 0.000 2.283 268 K HA -0.185 4.135 4.320 0.000 0.000 0.202 268 K C 2.189 178.687 176.600 -0.169 0.000 1.048 268 K CA 0.856 56.926 56.287 -0.362 0.000 0.948 268 K CB -0.075 32.226 32.500 -0.330 0.000 0.742 268 K HN 0.104 nan 8.250 nan 0.000 0.458 269 R N 1.219 121.649 120.500 -0.117 0.000 2.100 269 R HA 0.081 4.421 4.340 0.000 0.000 0.220 269 R C 1.853 178.104 176.300 -0.082 0.000 1.091 269 R CA 1.405 57.462 56.100 -0.072 0.000 0.986 269 R CB -0.567 29.703 30.300 -0.051 0.000 0.888 269 R HN 0.064 nan 8.270 nan 0.000 0.444 270 A N 0.602 123.365 122.820 -0.095 0.000 2.015 270 A HA 0.071 4.391 4.320 0.000 0.000 0.219 270 A C 2.263 179.743 177.584 -0.173 0.000 1.163 270 A CA 1.419 53.379 52.037 -0.128 0.000 0.646 270 A CB -0.851 18.090 19.000 -0.098 0.000 0.806 270 A HN 0.469 nan 8.150 nan 0.000 0.448 271 A N -0.470 122.321 122.820 -0.048 0.000 2.070 271 A HA 0.053 4.373 4.320 0.000 0.000 0.220 271 A C 1.873 179.523 177.584 0.110 0.000 1.159 271 A CA 1.116 53.237 52.037 0.140 0.000 0.656 271 A CB -0.462 18.638 19.000 0.167 0.000 0.800 271 A HN 0.474 nan 8.150 nan 0.000 0.453 272 L N -0.451 120.763 121.223 -0.015 0.000 2.599 272 L HA 0.006 4.347 4.340 0.000 0.000 0.230 272 L C 1.672 178.505 176.870 -0.062 0.000 1.141 272 L CA 0.192 55.028 54.840 -0.005 0.000 0.877 272 L CB -0.093 41.958 42.059 -0.015 0.000 1.009 272 L HN 0.296 nan 8.230 nan 0.000 0.447 273 E N -0.110 119.966 120.200 -0.207 0.000 2.435 273 E HA 0.032 4.382 4.350 0.000 0.000 0.195 273 E C 0.100 176.556 176.600 -0.239 0.000 1.029 273 E CA 0.220 56.468 56.400 -0.253 0.000 0.865 273 E CB 0.133 29.618 29.700 -0.358 0.000 0.833 273 E HN 0.192 nan 8.360 nan 0.000 0.510 274 F N 1.831 121.779 119.950 -0.003 0.000 2.443 274 F HA 0.163 4.690 4.527 0.000 0.000 0.353 274 F C 1.005 176.790 175.800 -0.024 0.000 1.101 274 F CA 0.008 57.998 58.000 -0.016 0.000 1.226 274 F CB 0.610 39.599 39.000 -0.018 0.000 1.140 274 F HN -0.255 nan 8.300 nan 0.000 0.557 275 E N 0.395 120.694 120.200 0.166 0.000 2.336 275 E HA 0.203 4.553 4.350 0.000 0.000 0.267 275 E C -1.537 175.074 176.600 0.018 0.000 0.906 275 E CA -1.191 55.250 56.400 0.069 0.000 0.781 275 E CB 1.813 31.539 29.700 0.043 0.000 1.261 275 E HN 0.410 nan 8.360 nan 0.000 0.436 276 D N 0.577 120.969 120.400 -0.013 0.000 2.425 276 D HA 0.339 4.979 4.640 0.000 0.000 0.247 276 D C 0.341 176.588 176.300 -0.088 0.000 1.147 276 D CA 1.732 55.694 54.000 -0.063 0.000 0.879 276 D CB 0.438 41.210 40.800 -0.045 0.000 1.179 276 D HN 0.649 nan 8.370 nan 0.000 0.456 280 A N 2.663 125.616 122.820 0.222 0.000 2.454 280 A HA 0.767 5.088 4.320 0.000 0.000 0.302 280 A C -1.487 176.193 177.584 0.159 0.000 1.079 280 A CA -0.848 51.303 52.037 0.191 0.000 0.731 280 A CB 1.918 21.071 19.000 0.255 0.000 1.299 280 A HN 0.598 nan 8.150 nan 0.000 0.413 281 N N 1.784 120.560 118.700 0.126 0.000 2.442 281 N HA 0.455 5.195 4.740 0.000 0.000 0.274 281 N C -1.666 173.904 175.510 0.100 0.000 1.002 281 N CA -0.217 52.891 53.050 0.095 0.000 0.910 281 N CB 0.874 39.400 38.487 0.065 0.000 1.244 281 N HN 0.594 nan 8.380 nan 0.000 0.492 282 L N 2.438 123.725 121.223 0.106 0.000 2.272 282 L HA 0.495 4.835 4.340 0.000 0.000 0.289 282 L C 1.449 178.372 176.870 0.088 0.000 1.032 282 L CA -1.014 53.893 54.840 0.111 0.000 0.810 282 L CB 1.443 43.592 42.059 0.149 0.000 1.205 282 L HN 0.444 nan 8.230 nan 0.000 0.422 283 G N 3.132 111.980 108.800 0.081 0.000 2.667 283 G HA2 0.341 4.301 3.960 0.000 0.000 0.250 283 G HA3 0.341 4.301 3.960 0.000 0.000 0.250 283 G C 0.156 175.102 174.900 0.076 0.000 1.212 283 G CA -0.708 44.436 45.100 0.074 0.000 0.874 283 G HN 0.724 nan 8.290 nan 0.000 0.561 284 I N -0.615 119.997 120.570 0.070 0.000 2.692 284 I HA 0.521 4.691 4.170 0.000 0.000 0.284 284 I C 0.965 177.126 176.117 0.074 0.000 1.159 284 I CA 0.405 61.749 61.300 0.074 0.000 1.423 284 I CB 0.366 38.402 38.000 0.060 0.000 1.380 284 I HN 1.171 nan 8.210 nan 0.000 0.580 285 G N 4.600 113.451 108.800 0.085 0.000 2.826 285 G HA2 -0.253 3.707 3.960 0.000 0.000 0.233 285 G HA3 -0.253 3.707 3.960 0.000 0.000 0.233 285 G C 0.382 175.332 174.900 0.083 0.000 1.296 285 G CA 0.041 45.188 45.100 0.079 0.000 1.001 285 G HN 0.682 nan 8.290 nan 0.000 0.576 286 I N 3.376 123.986 120.570 0.066 0.000 2.099 286 I HA -0.122 4.049 4.170 0.000 0.000 0.239 286 I C 0.607 176.771 176.117 0.079 0.000 1.066 286 I CA 2.440 63.776 61.300 0.060 0.000 1.324 286 I CB -1.138 36.880 38.000 0.030 0.000 1.037 286 I HN 0.444 nan 8.210 nan 0.000 0.401 287 P HA -0.212 nan 4.420 nan 0.000 0.216 287 P C 1.867 179.260 177.300 0.155 0.000 1.150 287 P CA 1.543 64.698 63.100 0.091 0.000 0.843 287 P CB -0.092 31.649 31.700 0.069 0.000 0.787 288 L N -0.618 120.682 121.223 0.128 0.000 2.072 288 L HA -0.036 4.304 4.340 0.000 0.000 0.205 288 L C 2.580 179.526 176.870 0.127 0.000 1.079 288 L CA 1.466 56.378 54.840 0.120 0.000 0.752 288 L CB -1.509 40.606 42.059 0.094 0.000 0.906 288 L HN -0.186 nan 8.230 nan 0.000 0.436 289 L N -0.575 120.734 121.223 0.143 0.000 2.131 289 L HA -0.163 4.178 4.340 0.000 0.000 0.210 289 L C 2.631 179.666 176.870 0.275 0.000 1.092 289 L CA 1.001 55.948 54.840 0.179 0.000 0.759 289 L CB -0.887 41.278 42.059 0.177 0.000 0.903 289 L HN 0.369 nan 8.230 nan 0.000 0.435 290 A N 0.268 123.250 122.820 0.270 0.000 1.978 290 A HA -0.242 4.078 4.320 0.000 0.000 0.220 290 A C 2.508 180.385 177.584 0.490 0.000 1.170 290 A CA 1.954 54.210 52.037 0.365 0.000 0.636 290 A CB -0.685 18.480 19.000 0.276 0.000 0.810 290 A HN 0.541 nan 8.150 nan 0.000 0.448 291 S N 0.329 116.218 115.700 0.315 0.000 2.442 291 S HA -0.166 4.305 4.470 0.000 0.000 0.236 291 S C 1.526 176.074 174.600 -0.088 0.000 1.007 291 S CA 1.211 59.369 58.200 -0.071 0.000 0.965 291 S CB -0.682 62.428 63.200 -0.150 0.000 0.773 291 S HN 0.609 nan 8.310 nan 0.000 0.504 292 N N 0.814 119.532 118.700 0.029 0.000 2.381 292 N HA 0.045 4.785 4.740 0.000 0.000 0.182 292 N C 0.340 175.685 175.510 -0.275 0.000 1.025 292 N CA 0.943 53.905 53.050 -0.148 0.000 0.888 292 N CB -0.339 38.029 38.487 -0.199 0.000 0.965 292 N HN 0.535 nan 8.380 nan 0.000 0.438 293 F N 0.863 120.809 119.950 -0.008 0.000 2.693 293 F HA 0.331 4.858 4.527 0.000 0.000 0.303 293 F C 0.876 176.672 175.800 -0.006 0.000 1.097 293 F CA -0.422 57.584 58.000 0.010 0.000 1.330 293 F CB -0.066 38.965 39.000 0.052 0.000 1.067 293 F HN -0.181 nan 8.300 nan 0.000 0.565 294 I N 0.591 121.180 120.570 0.032 0.000 2.662 294 I HA -0.093 4.077 4.170 0.000 0.000 0.285 294 I C 1.110 177.197 176.117 -0.051 0.000 1.161 294 I CA -0.052 61.212 61.300 -0.061 0.000 1.415 294 I CB 0.316 38.125 38.000 -0.319 0.000 1.385 294 I HN -0.020 nan 8.210 nan 0.000 0.552 295 S N 9.319 125.016 115.700 -0.006 0.000 2.593 295 S HA 0.031 4.501 4.470 0.000 0.000 0.300 295 S C -0.633 173.934 174.600 -0.054 0.000 1.267 295 S CA -1.010 57.181 58.200 -0.015 0.000 1.065 295 S CB 0.572 63.773 63.200 0.001 0.000 0.807 295 S HN 0.536 nan 8.310 nan 0.000 0.499 296 P HA -0.064 nan 4.420 nan 0.000 0.225 296 P C 0.015 177.280 177.300 -0.058 0.000 1.148 296 P CA 0.689 63.749 63.100 -0.065 0.000 0.779 296 P CB -0.317 31.349 31.700 -0.056 0.000 0.780 300 V N 3.346 122.988 119.914 -0.453 0.000 2.604 300 V HA 0.767 4.888 4.120 0.000 0.000 0.305 300 V C -0.784 175.000 176.094 -0.517 0.000 1.043 300 V CA -0.751 61.259 62.300 -0.482 0.000 0.888 300 V CB 1.799 33.425 31.823 -0.328 0.000 0.995 300 V HN 0.918 nan 8.190 nan 0.000 0.429 301 H N 5.064 123.980 119.070 -0.258 0.000 2.552 301 H HA 0.547 5.103 4.556 0.000 0.000 0.311 301 H C -0.512 174.790 175.328 -0.043 0.000 1.071 301 H CA -0.483 55.460 56.048 -0.176 0.000 1.307 301 H CB 1.697 31.297 29.762 -0.271 0.000 1.416 301 H HN 0.627 nan 8.280 nan 0.000 0.464 302 L N 3.097 124.369 121.223 0.081 0.000 2.275 302 L HA 0.201 4.541 4.340 0.000 0.000 0.288 302 L C 0.704 177.628 176.870 0.090 0.000 1.046 302 L CA -0.476 54.405 54.840 0.068 0.000 0.805 302 L CB 1.200 43.259 42.059 0.001 0.000 1.193 302 L HN 0.383 nan 8.230 nan 0.000 0.426 303 Q N 2.089 121.954 119.800 0.108 0.000 2.235 303 Q HA 0.320 4.660 4.340 0.000 0.000 0.250 303 Q C -1.074 174.943 176.000 0.029 0.000 0.909 303 Q CA -0.049 55.811 55.803 0.095 0.000 0.910 303 Q CB 2.068 30.869 28.738 0.104 0.000 1.223 303 Q HN 0.564 nan 8.270 nan 0.000 0.432 304 S N 2.551 118.240 115.700 -0.018 0.000 2.596 304 S HA 0.195 4.665 4.470 0.000 0.000 0.318 304 S C 0.227 174.730 174.600 -0.161 0.000 1.097 304 S CA -0.492 57.658 58.200 -0.083 0.000 1.080 304 S CB 0.804 63.938 63.200 -0.110 0.000 0.991 304 S HN 0.543 nan 8.310 nan 0.000 0.471 305 E N 2.572 122.670 120.200 -0.171 0.000 2.169 305 E HA -0.209 4.141 4.350 0.000 0.000 0.202 305 E C 1.503 177.912 176.600 -0.319 0.000 1.016 305 E CA 1.629 57.864 56.400 -0.275 0.000 0.817 305 E CB -0.143 29.526 29.700 -0.052 0.000 0.736 305 E HN 0.749 nan 8.360 nan 0.000 0.462 306 N N 0.206 118.594 118.700 -0.521 0.000 2.567 306 N HA -0.014 4.726 4.740 0.000 0.000 0.195 306 N C 0.519 175.734 175.510 -0.493 0.000 1.242 306 N CA 0.958 53.525 53.050 -0.806 0.000 0.884 306 N CB 0.304 37.795 38.487 -1.661 0.000 1.007 306 N HN 0.198 nan 8.380 nan 0.000 0.450 307 G N 0.225 108.771 108.800 -0.422 0.000 2.392 307 G HA2 -0.127 3.833 3.960 0.000 0.000 0.215 307 G HA3 -0.127 3.833 3.960 0.000 0.000 0.215 307 G C -0.616 173.652 174.900 -1.054 0.000 1.097 307 G CA -0.243 44.458 45.100 -0.665 0.000 0.840 307 G HN 0.384 nan 8.290 nan 0.000 0.492 308 I N -0.690 119.387 120.570 -0.821 0.000 2.802 308 I HA 0.664 4.835 4.170 0.000 0.000 0.298 308 I C -0.872 175.098 176.117 -0.244 0.000 1.176 308 I CA -1.355 59.590 61.300 -0.592 0.000 1.025 308 I CB 2.234 40.094 38.000 -0.232 0.000 1.243 308 I HN 0.086 nan 8.210 nan 0.000 0.424 309 L N 4.461 125.598 121.223 -0.144 0.000 2.406 309 L HA 0.810 5.150 4.340 0.000 0.000 0.270 309 L C 0.131 176.979 176.870 -0.037 0.000 0.982 309 L CA 0.179 55.062 54.840 0.072 0.000 0.843 309 L CB 1.389 43.598 42.059 0.250 0.000 1.225 309 L HN 0.839 nan 8.230 nan 0.000 0.412 310 G N 4.566 113.368 108.800 0.003 0.000 2.327 310 G HA2 -0.129 3.832 3.960 0.000 0.000 0.159 310 G HA3 -0.129 3.832 3.960 0.000 0.000 0.159 310 G C -0.191 174.681 174.900 -0.047 0.000 1.056 310 G CA -0.224 44.873 45.100 -0.006 0.000 0.751 310 G HN 0.616 nan 8.290 nan 0.000 0.488 311 L N 0.131 121.328 121.223 -0.044 0.000 2.506 311 L HA 0.448 4.788 4.340 0.000 0.000 0.281 311 L C 1.515 178.342 176.870 -0.073 0.000 1.228 311 L CA 0.933 55.739 54.840 -0.058 0.000 0.850 311 L CB 0.469 42.496 42.059 -0.052 0.000 1.110 311 L HN 0.383 nan 8.230 nan 0.000 0.496 312 G N 2.014 110.766 108.800 -0.079 0.000 3.119 312 G HA2 0.642 4.602 3.960 0.000 0.000 0.206 312 G HA3 0.642 4.602 3.960 0.000 0.000 0.206 312 G C -2.687 172.127 174.900 -0.145 0.000 1.313 312 G CA -0.672 44.370 45.100 -0.096 0.000 1.010 312 G HN 0.443 nan 8.290 nan 0.000 0.578 313 P HA 0.266 nan 4.420 nan 0.000 0.277 313 P C -1.008 176.201 177.300 -0.152 0.000 1.271 313 P CA -0.491 62.480 63.100 -0.215 0.000 0.795 313 P CB 0.639 32.259 31.700 -0.134 0.000 1.101 314 Y N 0.170 120.460 120.300 -0.016 0.000 2.578 314 Y HA 0.099 4.649 4.550 0.000 0.000 0.339 314 Y C -1.248 174.645 175.900 -0.011 0.000 1.231 314 Y CA -1.677 56.418 58.100 -0.009 0.000 1.461 314 Y CB -1.199 37.257 38.460 -0.006 0.000 1.323 314 Y HN 0.300 nan 8.280 nan 0.000 0.590 315 P HA 0.111 nan 4.420 nan 0.000 0.274 315 P C -0.471 176.867 177.300 0.065 0.000 1.231 315 P CA -0.129 63.022 63.100 0.085 0.000 0.790 315 P CB 1.098 32.836 31.700 0.064 0.000 0.951 316 L N 1.283 122.529 121.223 0.038 0.000 2.475 316 L HA 0.082 4.423 4.340 0.000 0.000 0.253 316 L C 2.400 179.281 176.870 0.018 0.000 1.198 316 L CA -0.275 54.581 54.840 0.026 0.000 0.814 316 L CB 0.028 42.097 42.059 0.016 0.000 1.134 316 L HN 0.376 nan 8.230 nan 0.000 0.478 317 Q N 1.732 121.539 119.800 0.011 0.000 2.082 317 Q HA -0.259 4.081 4.340 0.000 0.000 0.211 317 Q C 1.354 177.357 176.000 0.005 0.000 1.002 317 Q CA 2.439 58.245 55.803 0.005 0.000 0.868 317 Q CB -0.243 28.496 28.738 0.002 0.000 0.931 317 Q HN 0.721 nan 8.270 nan 0.000 0.414 318 N N -0.565 118.139 118.700 0.007 0.000 2.421 318 N HA -0.058 4.682 4.740 0.000 0.000 0.201 318 N C 0.202 175.717 175.510 0.007 0.000 1.198 318 N CA 0.492 53.546 53.050 0.006 0.000 0.838 318 N CB 0.237 38.728 38.487 0.007 0.000 1.011 318 N HN 0.455 nan 8.380 nan 0.000 0.463 319 E N -0.144 120.061 120.200 0.010 0.000 2.514 319 E HA 0.082 4.432 4.350 0.000 0.000 0.215 319 E C -0.075 176.531 176.600 0.011 0.000 0.946 319 E CA -0.258 56.148 56.400 0.012 0.000 1.038 319 E CB 1.196 30.906 29.700 0.018 0.000 1.069 319 E HN 0.091 nan 8.360 nan 0.000 0.503 320 V N 2.267 122.187 119.914 0.010 0.000 2.617 320 V HA 0.002 4.122 4.120 0.000 0.000 0.304 320 V C -0.744 175.347 176.094 -0.005 0.000 1.040 320 V CA 0.717 63.021 62.300 0.007 0.000 1.149 320 V CB 0.858 32.682 31.823 0.001 0.000 0.914 320 V HN 0.091 nan 8.190 nan 0.000 0.487 321 D N 4.684 125.079 120.400 -0.009 0.000 2.763 321 D HA 0.485 5.125 4.640 0.000 0.000 0.235 321 D C 0.471 176.752 176.300 -0.031 0.000 1.334 321 D CA 0.112 54.093 54.000 -0.031 0.000 0.950 321 D CB 2.010 42.781 40.800 -0.049 0.000 1.433 321 D HN 0.622 nan 8.370 nan 0.000 0.580 322 A N 3.324 126.125 122.820 -0.032 0.000 2.131 322 A HA -0.145 4.175 4.320 0.000 0.000 0.220 322 A C 1.270 178.837 177.584 -0.029 0.000 1.158 322 A CA 1.195 53.221 52.037 -0.018 0.000 0.665 322 A CB -0.026 18.968 19.000 -0.009 0.000 0.795 322 A HN 0.551 nan 8.150 nan 0.000 0.460 323 D N -1.109 119.243 120.400 -0.081 0.000 2.340 323 D HA 0.130 4.770 4.640 0.000 0.000 0.220 323 D C 0.090 176.307 176.300 -0.140 0.000 1.039 323 D CA 0.375 54.297 54.000 -0.129 0.000 0.866 323 D CB 0.244 40.906 40.800 -0.231 0.000 0.913 323 D HN 0.346 nan 8.370 nan 0.000 0.523 324 L N 2.034 123.211 121.223 -0.076 0.000 2.388 324 L HA 0.396 4.736 4.340 0.000 0.000 0.267 324 L C -0.870 176.014 176.870 0.023 0.000 0.995 324 L CA -0.473 54.345 54.840 -0.037 0.000 0.864 324 L CB 0.780 42.834 42.059 -0.007 0.000 1.216 324 L HN -0.150 nan 8.230 nan 0.000 0.430 325 I N 0.654 121.249 120.570 0.041 0.000 2.969 325 I HA 0.580 4.751 4.170 0.000 0.000 0.307 325 I C -0.801 175.367 176.117 0.086 0.000 1.149 325 I CA -0.982 60.372 61.300 0.089 0.000 1.008 325 I CB 2.182 40.261 38.000 0.132 0.000 1.232 325 I HN 0.430 nan 8.210 nan 0.000 0.435 326 N N 2.910 121.680 118.700 0.116 0.000 2.418 326 N HA 0.444 5.184 4.740 0.000 0.000 0.283 326 N C 0.879 176.486 175.510 0.161 0.000 1.267 326 N CA -0.078 53.026 53.050 0.090 0.000 0.975 326 N CB 0.503 39.048 38.487 0.098 0.000 1.167 326 N HN 0.805 nan 8.380 nan 0.000 0.581 327 A N -1.167 121.730 122.820 0.128 0.000 2.019 327 A HA 0.054 4.375 4.320 0.000 0.000 0.219 327 A C 1.817 179.570 177.584 0.282 0.000 1.164 327 A CA 1.483 53.676 52.037 0.259 0.000 0.644 327 A CB -1.527 17.566 19.000 0.155 0.000 0.805 327 A HN 0.802 nan 8.150 nan 0.000 0.449 328 G N -1.543 107.357 108.800 0.168 0.000 3.026 328 G HA2 0.243 4.203 3.960 0.000 0.000 0.208 328 G HA3 0.243 4.203 3.960 0.000 0.000 0.208 328 G C 0.683 175.646 174.900 0.104 0.000 1.169 328 G CA 0.451 45.612 45.100 0.101 0.000 0.788 328 G HN 0.512 nan 8.290 nan 0.000 0.533 329 K N -0.988 119.516 120.400 0.174 0.000 3.407 329 K HA -0.179 4.141 4.320 0.000 0.000 0.312 329 K C 0.180 176.843 176.600 0.106 0.000 1.302 329 K CA 1.057 57.430 56.287 0.143 0.000 0.931 329 K CB -1.114 31.417 32.500 0.051 0.000 1.257 329 K HN 0.566 nan 8.250 nan 0.000 0.454 330 E N 1.099 121.369 120.200 0.116 0.000 2.313 330 E HA 0.139 4.489 4.350 0.000 0.000 0.272 330 E C 0.249 176.916 176.600 0.112 0.000 1.038 330 E CA -0.129 56.324 56.400 0.088 0.000 0.863 330 E CB 0.815 30.589 29.700 0.123 0.000 1.060 330 E HN 0.218 nan 8.360 nan 0.000 0.402 331 T N -0.634 113.960 114.554 0.068 0.000 2.888 331 T HA 0.268 4.618 4.350 0.000 0.000 0.301 331 T C 0.187 174.984 174.700 0.162 0.000 1.001 331 T CA -0.705 61.443 62.100 0.080 0.000 1.147 331 T CB 0.400 69.290 68.868 0.037 0.000 0.931 331 T HN 0.122 nan 8.240 nan 0.000 0.541 332 V N 1.939 121.932 119.914 0.131 0.000 3.164 332 V HA 0.733 4.853 4.120 0.000 0.000 0.313 332 V C 0.518 176.658 176.094 0.077 0.000 1.188 332 V CA -0.984 61.397 62.300 0.135 0.000 1.058 332 V CB 2.395 34.273 31.823 0.093 0.000 1.110 332 V HN 1.105 nan 8.190 nan 0.000 0.453 333 T N -0.026 114.553 114.554 0.042 0.000 2.926 333 T HA 0.727 5.078 4.350 0.000 0.000 0.289 333 T C -1.514 173.186 174.700 0.000 0.000 1.054 333 T CA -0.312 61.801 62.100 0.021 0.000 1.015 333 T CB 2.004 70.875 68.868 0.005 0.000 1.167 333 T HN 0.414 nan 8.240 nan 0.000 0.526 334 V N 2.299 122.210 119.914 -0.005 0.000 2.709 334 V HA 0.566 4.687 4.120 0.000 0.000 0.308 334 V C -0.692 175.376 176.094 -0.043 0.000 1.062 334 V CA -0.771 61.507 62.300 -0.037 0.000 0.901 334 V CB 1.843 33.637 31.823 -0.049 0.000 1.003 334 V HN 0.694 nan 8.190 nan 0.000 0.425 335 L N 6.556 127.747 121.223 -0.053 0.000 2.454 335 L HA 0.506 4.847 4.340 0.000 0.000 0.256 335 L C -1.886 174.959 176.870 -0.042 0.000 1.136 335 L CA -1.722 53.094 54.840 -0.040 0.000 0.804 335 L CB 0.792 42.832 42.059 -0.031 0.000 1.181 335 L HN 0.467 nan 8.230 nan 0.000 0.469 336 P HA 0.005 nan 4.420 nan 0.000 0.268 336 P C 0.509 177.788 177.300 -0.035 0.000 1.208 336 P CA 0.356 63.440 63.100 -0.026 0.000 0.777 336 P CB 0.580 32.272 31.700 -0.014 0.000 0.875 337 G N 0.228 109.002 108.800 -0.043 0.000 2.179 337 G HA2 -0.115 3.845 3.960 0.000 0.000 0.257 337 G HA3 -0.115 3.845 3.960 0.000 0.000 0.257 337 G C 0.432 175.275 174.900 -0.095 0.000 1.010 337 G CA 0.192 45.258 45.100 -0.057 0.000 0.736 337 G HN 0.896 nan 8.290 nan 0.000 0.513 338 A N -0.600 122.145 122.820 -0.125 0.000 2.259 338 A HA 0.941 5.261 4.320 0.000 0.000 0.278 338 A C 0.761 178.190 177.584 -0.257 0.000 1.107 338 A CA 0.778 52.697 52.037 -0.196 0.000 0.828 338 A CB 0.924 19.770 19.000 -0.257 0.000 1.111 338 A HN 2.074 nan 8.150 nan 0.000 0.498 339 S N -1.572 113.925 115.700 -0.339 0.000 2.579 339 S HA 0.729 5.199 4.470 0.000 0.000 0.272 339 S C -1.526 172.749 174.600 -0.541 0.000 1.141 339 S CA -0.626 57.395 58.200 -0.299 0.000 0.843 339 S CB 0.838 64.036 63.200 -0.005 0.000 1.122 339 S HN 0.547 nan 8.310 nan 0.000 0.468 340 Y N 0.882 121.092 120.300 -0.150 0.000 2.485 340 Y HA 0.825 5.375 4.550 0.000 0.000 0.345 340 Y C -0.345 175.374 175.900 -0.301 0.000 0.998 340 Y CA -1.193 56.655 58.100 -0.420 0.000 1.059 340 Y CB 1.675 39.969 38.460 -0.277 0.000 1.234 340 Y HN 0.875 nan 8.280 nan 0.000 0.461 341 F N -1.860 118.080 119.950 -0.017 0.000 2.713 341 F HA 0.680 5.207 4.527 0.000 0.000 0.311 341 F C -0.344 175.350 175.800 -0.177 0.000 1.141 341 F CA -1.726 56.200 58.000 -0.123 0.000 0.939 341 F CB 0.463 39.378 39.000 -0.143 0.000 1.325 341 F HN 0.359 nan 8.300 nan 0.000 0.453 342 S N 0.018 115.720 115.700 0.004 0.000 2.596 342 S HA 0.212 4.682 4.470 0.000 0.000 0.260 342 S C 0.715 175.243 174.600 -0.120 0.000 1.336 342 S CA 0.068 58.179 58.200 -0.148 0.000 0.993 342 S CB 1.079 64.167 63.200 -0.187 0.000 0.923 342 S HN 0.705 nan 8.310 nan 0.000 0.567 343 S N 1.344 116.869 115.700 -0.292 0.000 2.402 343 S HA -0.116 4.354 4.470 0.000 0.000 0.229 343 S C 1.718 176.228 174.600 -0.150 0.000 1.021 343 S CA 1.204 59.209 58.200 -0.326 0.000 0.974 343 S CB -0.633 61.962 63.200 -1.008 0.000 0.800 343 S HN 0.920 nan 8.310 nan 0.000 0.484 344 D N 1.116 121.388 120.400 -0.213 0.000 2.144 344 D HA -0.133 4.508 4.640 0.000 0.000 0.200 344 D C 1.675 177.938 176.300 -0.062 0.000 0.978 344 D CA 0.752 54.684 54.000 -0.114 0.000 0.833 344 D CB -0.329 40.379 40.800 -0.154 0.000 0.961 344 D HN 0.181 nan 8.370 nan 0.000 0.470 345 E N 0.897 121.047 120.200 -0.084 0.000 2.047 345 E HA -0.136 4.215 4.350 0.000 0.000 0.191 345 E C 2.124 178.622 176.600 -0.171 0.000 0.987 345 E CA 0.692 57.014 56.400 -0.131 0.000 0.799 345 E CB -0.436 29.190 29.700 -0.122 0.000 0.752 345 E HN 0.246 nan 8.360 nan 0.000 0.449 346 S N -0.429 115.250 115.700 -0.036 0.000 2.380 346 S HA -0.173 4.297 4.470 0.000 0.000 0.229 346 S C 1.759 176.156 174.600 -0.339 0.000 1.043 346 S CA 1.253 59.392 58.200 -0.102 0.000 1.038 346 S CB -0.307 62.856 63.200 -0.062 0.000 0.872 346 S HN 0.204 nan 8.310 nan 0.000 0.456 347 F N 1.630 121.548 119.950 -0.054 0.000 2.710 347 F HA 0.440 4.967 4.527 0.000 0.000 0.298 347 F C 1.411 177.190 175.800 -0.036 0.000 1.137 347 F CA 0.108 58.090 58.000 -0.030 0.000 1.444 347 F CB -0.493 38.496 39.000 -0.018 0.000 1.111 347 F HN 0.214 nan 8.300 nan 0.000 0.580 351 R N 1.667 122.240 120.500 0.122 0.000 2.120 351 R HA -0.079 4.262 4.340 0.000 0.000 0.234 351 R C 1.808 178.162 176.300 0.090 0.000 1.123 351 R CA 1.800 57.983 56.100 0.138 0.000 0.975 351 R CB -0.213 30.190 30.300 0.172 0.000 0.866 351 R HN 0.470 nan 8.270 nan 0.000 0.446 352 G N -1.104 107.747 108.800 0.085 0.000 2.848 352 G HA2 0.053 4.014 3.960 0.000 0.000 0.208 352 G HA3 0.053 4.014 3.960 0.000 0.000 0.208 352 G C 0.759 175.512 174.900 -0.246 0.000 1.152 352 G CA 0.403 45.496 45.100 -0.011 0.000 0.789 352 G HN 0.510 nan 8.290 nan 0.000 0.531 353 G N -0.010 108.721 108.800 -0.115 0.000 2.198 353 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 353 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 353 G C 0.843 175.615 174.900 -0.213 0.000 1.025 353 G CA 0.521 45.541 45.100 -0.132 0.000 0.769 353 G HN 0.601 nan 8.290 nan 0.000 0.507 354 H N -1.222 117.808 119.070 -0.065 0.000 2.529 354 H HA 0.129 4.685 4.556 0.000 0.000 0.277 354 H C 1.525 176.792 175.328 -0.102 0.000 0.999 354 H CA 1.064 57.043 56.048 -0.115 0.000 1.256 354 H CB 0.375 30.024 29.762 -0.189 0.000 1.402 354 H HN 0.344 nan 8.280 nan 0.000 0.566 355 V N 2.221 122.162 119.914 0.045 0.000 2.583 355 V HA -0.020 4.100 4.120 0.000 0.000 0.287 355 V C 0.870 177.021 176.094 0.094 0.000 1.051 355 V CA 0.040 62.389 62.300 0.083 0.000 1.010 355 V CB 1.411 33.277 31.823 0.072 0.000 0.988 355 V HN 0.390 nan 8.190 nan 0.000 0.478 356 N N 2.857 121.651 118.700 0.156 0.000 2.207 356 N HA 0.062 4.802 4.740 0.000 0.000 0.182 356 N C -0.018 175.543 175.510 0.086 0.000 1.020 356 N CA 0.442 53.566 53.050 0.123 0.000 0.858 356 N CB 0.190 38.774 38.487 0.162 0.000 0.991 356 N HN 0.453 nan 8.380 nan 0.000 0.427 357 L N 0.320 121.601 121.223 0.096 0.000 2.410 357 L HA 0.456 4.796 4.340 0.000 0.000 0.270 357 L C -0.842 176.066 176.870 0.065 0.000 0.983 357 L CA -0.222 54.654 54.840 0.060 0.000 0.822 357 L CB 2.200 44.280 42.059 0.035 0.000 1.285 357 L HN -0.186 nan 8.230 nan 0.000 0.409 361 G N -0.303 108.526 108.800 0.048 0.000 2.588 361 G HA2 0.844 4.805 3.960 0.000 0.000 0.281 361 G HA3 0.844 4.805 3.960 0.000 0.000 0.281 361 G C -0.483 174.446 174.900 0.047 0.000 1.236 361 G CA 0.050 45.175 45.100 0.041 0.000 0.969 361 G HN 1.459 nan 8.290 nan 0.000 0.504 365 V N 1.108 120.989 119.914 -0.055 0.000 2.638 365 V HA 0.534 4.655 4.120 0.000 0.000 0.306 365 V C -0.147 175.894 176.094 -0.089 0.000 1.052 365 V CA -0.628 61.636 62.300 -0.060 0.000 0.885 365 V CB 1.826 33.601 31.823 -0.081 0.000 0.999 365 V HN 0.805 nan 8.190 nan 0.000 0.424 366 S N 3.323 118.987 115.700 -0.060 0.000 2.614 366 S HA 0.234 4.704 4.470 0.000 0.000 0.265 366 S C 1.271 175.788 174.600 -0.138 0.000 1.303 366 S CA 0.001 58.160 58.200 -0.069 0.000 1.000 366 S CB 1.034 64.235 63.200 0.002 0.000 0.935 366 S HN 0.843 nan 8.310 nan 0.000 0.551 367 K N 1.355 121.629 120.400 -0.211 0.000 2.113 367 K HA -0.155 4.165 4.320 0.000 0.000 0.208 367 K C 0.484 176.770 176.600 -0.523 0.000 1.047 367 K CA 1.793 57.828 56.287 -0.421 0.000 0.928 367 K CB -0.282 31.882 32.500 -0.560 0.000 0.716 367 K HN 0.818 nan 8.250 nan 0.000 0.446 368 Y N -0.969 119.307 120.300 -0.040 0.000 2.524 368 Y HA 0.265 4.815 4.550 0.001 0.000 0.266 368 Y C 1.142 177.031 175.900 -0.017 0.000 1.180 368 Y CA 0.221 58.308 58.100 -0.022 0.000 1.244 368 Y CB 1.292 39.743 38.460 -0.015 0.000 1.125 368 Y HN 0.324 nan 8.280 nan 0.000 0.524 369 G N -0.617 108.211 108.800 0.047 0.000 2.184 369 G HA2 -0.221 3.740 3.960 0.000 0.000 0.206 369 G HA3 -0.221 3.740 3.960 0.000 0.000 0.206 369 G C -0.421 174.504 174.900 0.041 0.000 0.995 369 G CA -0.430 44.693 45.100 0.038 0.000 0.651 369 G HN 0.197 nan 8.290 nan 0.000 0.511 370 D N 0.185 120.613 120.400 0.046 0.000 2.414 370 D HA 0.487 5.127 4.640 0.000 0.000 0.242 370 D C 0.322 176.642 176.300 0.034 0.000 1.129 370 D CA 0.197 54.223 54.000 0.043 0.000 0.885 370 D CB 1.772 42.597 40.800 0.041 0.000 1.198 370 D HN 0.320 nan 8.370 nan 0.000 0.437 371 L N 1.040 122.295 121.223 0.053 0.000 2.354 371 L HA 0.702 5.042 4.340 0.000 0.000 0.269 371 L C -1.291 175.639 176.870 0.100 0.000 1.005 371 L CA -0.797 54.081 54.840 0.064 0.000 0.819 371 L CB 1.856 43.957 42.059 0.071 0.000 1.311 371 L HN 0.400 nan 8.230 nan 0.000 0.423 372 A N 3.438 126.317 122.820 0.097 0.000 2.446 372 A HA 0.648 4.968 4.320 0.000 0.000 0.282 372 A C -0.687 176.968 177.584 0.119 0.000 1.102 372 A CA -0.262 51.849 52.037 0.123 0.000 0.737 372 A CB 0.402 19.434 19.000 0.053 0.000 1.212 372 A HN 0.807 nan 8.150 nan 0.000 0.434 373 N N 1.597 120.422 118.700 0.209 0.000 2.228 373 N HA 0.046 4.786 4.740 0.000 0.000 0.237 373 N C -0.392 175.281 175.510 0.272 0.000 1.382 373 N CA -0.155 53.002 53.050 0.178 0.000 0.787 373 N CB -0.125 38.454 38.487 0.153 0.000 1.320 373 N HN 0.799 nan 8.380 nan 0.000 0.507 377 P HA 0.041 nan 4.420 nan 0.000 0.256 377 P C 1.013 178.266 177.300 -0.079 0.000 1.173 377 P CA 1.306 64.355 63.100 -0.085 0.000 0.768 377 P CB 0.358 32.017 31.700 -0.069 0.000 0.758 378 G N 3.138 111.882 108.800 -0.093 0.000 2.162 378 G HA2 -0.315 3.646 3.960 0.000 0.000 0.260 378 G HA3 -0.315 3.646 3.960 0.000 0.000 0.260 378 G C 0.744 175.574 174.900 -0.117 0.000 0.976 378 G CA 0.606 45.622 45.100 -0.139 0.000 0.655 378 G HN 0.560 nan 8.290 nan 0.000 0.533 379 K N -1.910 118.438 120.400 -0.085 0.000 2.620 379 K HA 0.405 4.725 4.320 0.000 0.000 0.208 379 K C -0.113 176.467 176.600 -0.034 0.000 1.582 379 K CA 0.106 56.357 56.287 -0.060 0.000 1.083 379 K CB 0.989 33.458 32.500 -0.051 0.000 1.420 379 K HN 0.351 nan 8.250 nan 0.000 0.582 380 L N 1.615 122.819 121.223 -0.033 0.000 2.529 380 L HA 0.334 4.674 4.340 0.000 0.000 0.258 380 L C -1.686 175.192 176.870 0.013 0.000 1.032 380 L CA -0.423 54.418 54.840 0.002 0.000 0.899 380 L CB 1.974 44.032 42.059 -0.002 0.000 1.174 380 L HN -0.186 nan 8.230 nan 0.000 0.458 381 V N 5.096 125.062 119.914 0.086 0.000 2.384 381 V HA 0.416 4.536 4.120 0.000 0.000 0.257 381 V C 0.403 176.661 176.094 0.274 0.000 0.969 381 V CA -0.458 61.951 62.300 0.181 0.000 0.910 381 V CB 0.522 32.493 31.823 0.248 0.000 1.150 381 V HN 0.557 nan 8.190 nan 0.000 0.481 382 K N 1.808 122.319 120.400 0.185 0.000 2.387 382 K HA 0.502 4.822 4.320 0.000 0.000 0.203 382 K C 0.952 177.572 176.600 0.032 0.000 1.030 382 K CA 0.530 56.829 56.287 0.021 0.000 1.099 382 K CB 1.351 33.781 32.500 -0.118 0.000 0.863 382 K HN 0.848 nan 8.250 nan 0.000 0.529 386 G N 0.629 109.541 108.800 0.186 0.000 3.189 386 G HA2 0.594 4.554 3.960 0.000 0.000 0.225 386 G HA3 0.594 4.554 3.960 0.000 0.000 0.225 386 G C 0.898 175.924 174.900 0.209 0.000 1.159 386 G CA 1.590 46.843 45.100 0.255 0.000 0.763 386 G HN 1.256 nan 8.290 nan 0.000 0.549 390 L N 2.225 123.567 121.223 0.199 0.000 2.261 390 L HA -0.101 4.239 4.340 0.000 0.000 0.216 390 L C 2.119 179.048 176.870 0.099 0.000 1.114 390 L CA 1.406 56.329 54.840 0.139 0.000 0.777 390 L CB -0.091 42.046 42.059 0.130 0.000 0.910 390 L HN 0.099 nan 8.230 nan 0.000 0.440 391 V N -5.000 114.970 119.914 0.092 0.000 3.214 391 V HA 0.185 4.305 4.120 0.000 0.000 0.330 391 V C 1.659 177.795 176.094 0.071 0.000 1.403 391 V CA 0.430 62.774 62.300 0.073 0.000 1.143 391 V CB 0.215 32.078 31.823 0.066 0.000 1.098 391 V HN 0.331 nan 8.190 nan 0.000 0.463 392 S N 0.534 116.285 115.700 0.085 0.000 2.528 392 S HA 0.143 4.613 4.470 0.000 0.000 0.219 392 S C 1.050 175.694 174.600 0.073 0.000 0.985 392 S CA 0.458 58.709 58.200 0.084 0.000 0.914 392 S CB -0.339 62.929 63.200 0.114 0.000 0.776 392 S HN 1.061 nan 8.310 nan 0.000 0.526 393 S N 0.291 116.031 115.700 0.066 0.000 2.451 393 S HA 0.814 5.284 4.470 0.000 0.000 0.301 393 S C 0.977 175.597 174.600 0.032 0.000 1.116 393 S CA -0.364 57.866 58.200 0.051 0.000 1.093 393 S CB 1.601 64.825 63.200 0.040 0.000 1.017 393 S HN 0.378 nan 8.310 nan 0.000 0.482 394 A N 3.001 125.836 122.820 0.025 0.000 1.978 394 A HA -0.089 4.231 4.320 0.000 0.000 0.220 394 A C 2.047 179.640 177.584 0.015 0.000 1.170 394 A CA 1.667 53.715 52.037 0.019 0.000 0.636 394 A CB -0.705 18.304 19.000 0.017 0.000 0.810 394 A HN 0.904 nan 8.150 nan 0.000 0.448 395 K N -0.636 119.767 120.400 0.005 0.000 2.283 395 K HA -0.053 4.267 4.320 0.000 0.000 0.202 395 K C -0.260 176.342 176.600 0.002 0.000 1.048 395 K CA 1.094 57.376 56.287 -0.007 0.000 0.948 395 K CB -0.114 32.362 32.500 -0.040 0.000 0.742 395 K HN 0.406 nan 8.250 nan 0.000 0.458 396 T N 1.726 116.287 114.554 0.012 0.000 2.743 396 T HA 0.088 4.438 4.350 0.000 0.000 0.293 396 T C -0.587 174.130 174.700 0.028 0.000 0.945 396 T CA -0.412 61.702 62.100 0.024 0.000 1.030 396 T CB 1.390 70.278 68.868 0.032 0.000 0.912 396 T HN 0.076 nan 8.240 nan 0.000 0.483 397 K N 3.465 123.882 120.400 0.028 0.000 2.378 397 K HA 0.300 4.620 4.320 0.000 0.000 0.288 397 K C -0.316 176.297 176.600 0.021 0.000 1.057 397 K CA -0.426 55.874 56.287 0.022 0.000 0.971 397 K CB 0.261 32.770 32.500 0.016 0.000 0.975 397 K HN 0.443 nan 8.250 nan 0.000 0.475 398 V N 5.511 125.438 119.914 0.022 0.000 2.384 398 V HA 0.527 4.648 4.120 0.000 0.000 0.287 398 V C -1.052 175.050 176.094 0.013 0.000 1.020 398 V CA -0.620 61.693 62.300 0.023 0.000 0.850 398 V CB 1.448 33.292 31.823 0.035 0.000 0.987 398 V HN 0.557 nan 8.190 nan 0.000 0.436 399 V N 7.691 127.606 119.914 0.000 0.000 2.540 399 V HA 0.853 4.973 4.120 0.000 0.000 0.302 399 V C -0.372 175.720 176.094 -0.004 0.000 1.035 399 V CA 0.042 62.337 62.300 -0.008 0.000 0.873 399 V CB 1.951 33.754 31.823 -0.034 0.000 0.992 399 V HN 1.576 nan 8.190 nan 0.000 0.428 400 V N 3.892 123.807 119.914 0.002 0.000 2.532 400 V HA 0.945 5.065 4.120 0.000 0.000 0.295 400 V C 0.231 176.324 176.094 -0.002 0.000 1.041 400 V CA 0.518 62.822 62.300 0.006 0.000 0.926 400 V CB 1.094 32.922 31.823 0.009 0.000 0.992 400 V HN 1.247 nan 8.190 nan 0.000 0.457 404 H N 1.154 120.216 119.070 -0.013 0.000 2.319 404 H HA -0.032 4.524 4.556 0.000 0.000 0.297 404 H C 0.275 175.621 175.328 0.031 0.000 1.097 404 H CA 2.421 58.480 56.048 0.019 0.000 1.285 404 H CB 0.472 30.248 29.762 0.023 0.000 1.368 404 H HN 0.220 nan 8.280 nan 0.000 0.495 405 S N -1.829 113.954 115.700 0.139 0.000 2.704 405 S HA 0.732 5.202 4.470 0.000 0.000 0.296 405 S C -0.755 173.865 174.600 0.034 0.000 1.138 405 S CA -0.540 57.711 58.200 0.085 0.000 0.875 405 S CB 2.073 65.346 63.200 0.122 0.000 1.151 405 S HN 0.536 nan 8.310 nan 0.000 0.500 406 A N 0.861 123.689 122.820 0.014 0.000 2.298 406 A HA 0.765 5.085 4.320 0.000 0.000 0.302 406 A C -0.199 177.380 177.584 -0.009 0.000 1.177 406 A CA -0.486 51.551 52.037 -0.000 0.000 0.912 406 A CB 0.009 19.006 19.000 -0.005 0.000 1.331 406 A HN 0.618 nan 8.150 nan 0.000 0.504 407 K N -0.427 119.966 120.400 -0.012 0.000 2.561 407 K HA 0.327 4.648 4.320 0.000 0.000 0.280 407 K C 1.151 177.736 176.600 -0.024 0.000 0.975 407 K CA 1.831 58.109 56.287 -0.015 0.000 1.024 407 K CB -0.246 32.245 32.500 -0.014 0.000 0.883 407 K HN 1.763 nan 8.250 nan 0.000 0.496 408 G N 2.993 111.779 108.800 -0.024 0.000 2.203 408 G HA2 -0.393 3.568 3.960 0.000 0.000 0.263 408 G HA3 -0.393 3.568 3.960 0.000 0.000 0.263 408 G C 0.279 175.148 174.900 -0.051 0.000 1.012 408 G CA 0.755 45.836 45.100 -0.032 0.000 0.749 408 G HN 0.955 nan 8.290 nan 0.000 0.512 409 N N -2.224 116.449 118.700 -0.045 0.000 2.725 409 N HA -0.092 4.649 4.740 0.000 0.000 0.249 409 N C 0.715 176.139 175.510 -0.143 0.000 1.103 409 N CA 1.849 54.862 53.050 -0.062 0.000 0.707 409 N CB -1.173 37.279 38.487 -0.058 0.000 1.043 409 N HN 1.902 nan 8.380 nan 0.000 0.553 410 A N 0.512 123.268 122.820 -0.107 0.000 2.440 410 A HA 0.270 4.591 4.320 0.000 0.000 0.251 410 A C 0.172 177.704 177.584 -0.087 0.000 1.089 410 A CA -0.094 51.865 52.037 -0.130 0.000 0.779 410 A CB 0.183 19.150 19.000 -0.055 0.000 1.022 410 A HN 0.431 nan 8.150 nan 0.000 0.492 411 H N 1.581 120.658 119.070 0.012 0.000 2.928 411 H HA 0.090 4.646 4.556 0.000 0.000 0.338 411 H C 0.668 175.977 175.328 -0.031 0.000 1.047 411 H CA 0.596 56.643 56.048 -0.000 0.000 1.435 411 H CB 0.994 30.754 29.762 -0.003 0.000 1.428 411 H HN 0.757 nan 8.280 nan 0.000 0.590 412 K N 2.205 122.649 120.400 0.074 0.000 2.387 412 K HA 0.242 4.562 4.320 0.000 0.000 0.197 412 K C 0.751 177.307 176.600 -0.074 0.000 1.127 412 K CA 0.227 56.503 56.287 -0.018 0.000 0.950 412 K CB 0.907 33.373 32.500 -0.056 0.000 1.017 412 K HN 0.385 nan 8.250 nan 0.000 0.519 416 K N 0.940 121.334 120.400 -0.011 0.000 2.464 416 K HA 0.504 4.825 4.320 0.000 0.000 0.253 416 K C -0.291 176.306 176.600 -0.005 0.000 0.933 416 K CA -0.529 55.762 56.287 0.006 0.000 0.801 416 K CB 2.173 34.682 32.500 0.015 0.000 1.271 416 K HN 0.079 nan 8.250 nan 0.000 0.430 417 C N 1.110 120.409 119.300 -0.001 0.000 2.657 417 C HA 0.168 4.629 4.460 0.000 0.000 0.404 417 C C 2.144 177.132 174.990 -0.003 0.000 1.291 417 C CA -0.088 58.928 59.018 -0.003 0.000 2.218 417 C CB 0.242 27.985 27.740 0.006 0.000 2.687 417 C HN 0.786 nan 8.230 nan 0.000 0.634 418 T N 1.260 115.809 114.554 -0.007 0.000 2.953 418 T HA 0.106 4.456 4.350 0.000 0.000 0.247 418 T C 0.725 175.411 174.700 -0.024 0.000 1.029 418 T CA 0.530 62.623 62.100 -0.012 0.000 1.144 418 T CB -0.064 68.798 68.868 -0.011 0.000 0.870 418 T HN 0.433 nan 8.240 nan 0.000 0.446 419 L N 3.132 124.334 121.223 -0.034 0.000 2.464 419 L HA 0.267 4.607 4.340 0.000 0.000 0.264 419 L C -1.915 174.921 176.870 -0.056 0.000 1.199 419 L CA -2.046 52.754 54.840 -0.066 0.000 0.818 419 L CB -0.232 41.779 42.059 -0.081 0.000 1.102 419 L HN 0.078 nan 8.230 nan 0.000 0.473 420 P HA 0.032 nan 4.420 nan 0.000 0.265 420 P C -0.568 176.806 177.300 0.123 0.000 1.193 420 P CA 0.041 63.125 63.100 -0.026 0.000 0.765 420 P CB 0.477 32.090 31.700 -0.145 0.000 0.823 421 L N 2.755 124.103 121.223 0.208 0.000 2.467 421 L HA 0.072 4.413 4.340 0.000 0.000 0.270 421 L C 1.801 178.925 176.870 0.422 0.000 1.205 421 L CA 0.213 55.197 54.840 0.241 0.000 0.828 421 L CB -0.196 41.931 42.059 0.114 0.000 1.101 421 L HN 0.410 nan 8.230 nan 0.000 0.479 422 T N -0.101 114.623 114.554 0.284 0.000 3.015 422 T HA 0.260 4.611 4.350 0.000 0.000 0.250 422 T C 0.404 175.134 174.700 0.050 0.000 1.057 422 T CA 0.445 62.640 62.100 0.158 0.000 1.066 422 T CB 0.616 69.599 68.868 0.191 0.000 0.959 422 T HN 0.843 nan 8.240 nan 0.000 0.488 423 G N 0.702 109.544 108.800 0.070 0.000 2.473 423 G HA2 0.450 4.411 3.960 0.000 0.000 0.298 423 G HA3 0.450 4.411 3.960 0.000 0.000 0.298 423 G C -1.891 173.036 174.900 0.044 0.000 1.575 423 G CA -0.939 44.189 45.100 0.046 0.000 0.846 423 G HN 0.018 nan 8.290 nan 0.000 0.585 424 K N 1.062 121.484 120.400 0.036 0.000 2.172 424 K HA 0.372 4.692 4.320 0.000 0.000 0.276 424 K C 0.225 176.860 176.600 0.059 0.000 1.013 424 K CA -0.452 55.856 56.287 0.034 0.000 0.913 424 K CB 1.022 33.524 32.500 0.003 0.000 1.055 424 K HN 0.669 nan 8.250 nan 0.000 0.461 425 Q N 0.450 120.287 119.800 0.061 0.000 2.426 425 Q HA -0.246 4.094 4.340 0.000 0.000 0.359 425 Q C 0.373 176.408 176.000 0.058 0.000 1.381 425 Q CA 0.456 56.301 55.803 0.070 0.000 1.060 425 Q CB -1.858 26.919 28.738 0.064 0.000 1.253 425 Q HN 0.864 nan 8.270 nan 0.000 0.363 426 C N -4.312 115.020 119.300 0.054 0.000 3.724 426 C HA 0.440 4.901 4.460 0.000 0.000 0.327 426 C C 0.827 175.842 174.990 0.043 0.000 1.490 426 C CA -0.421 58.626 59.018 0.048 0.000 1.825 426 C CB -0.109 27.662 27.740 0.052 0.000 2.613 426 C HN 0.344 nan 8.230 nan 0.000 0.692 427 V N 3.673 123.611 119.914 0.039 0.000 2.498 427 V HA 0.238 4.358 4.120 0.000 0.000 0.279 427 V C 0.421 176.533 176.094 0.029 0.000 1.048 427 V CA 0.589 62.906 62.300 0.029 0.000 0.967 427 V CB 0.907 32.740 31.823 0.017 0.000 0.988 427 V HN 0.478 nan 8.190 nan 0.000 0.473 428 N N 2.837 121.553 118.700 0.028 0.000 2.388 428 N HA 0.181 4.922 4.740 0.000 0.000 0.176 428 N C 0.515 176.044 175.510 0.031 0.000 1.062 428 N CA -0.003 53.065 53.050 0.030 0.000 0.895 428 N CB 0.479 38.982 38.487 0.026 0.000 1.018 428 N HN 0.641 nan 8.380 nan 0.000 0.456 429 R N 0.579 121.095 120.500 0.026 0.000 2.594 429 R HA 0.425 4.765 4.340 0.000 0.000 0.265 429 R C -2.067 174.254 176.300 0.035 0.000 1.070 429 R CA -0.461 55.661 56.100 0.036 0.000 0.909 429 R CB 1.160 31.471 30.300 0.019 0.000 1.243 429 R HN -0.081 nan 8.270 nan 0.000 0.455 430 I N 5.242 125.855 120.570 0.072 0.000 2.433 430 I HA 0.428 4.599 4.170 0.000 0.000 0.292 430 I C -0.356 175.811 176.117 0.083 0.000 1.001 430 I CA -0.867 60.476 61.300 0.072 0.000 1.119 430 I CB 2.043 40.097 38.000 0.089 0.000 1.289 430 I HN 0.463 nan 8.210 nan 0.000 0.438 431 I N 5.589 126.182 120.570 0.037 0.000 2.448 431 I HA 0.268 4.438 4.170 0.000 0.000 0.281 431 I C 0.312 176.439 176.117 0.018 0.000 1.027 431 I CA -0.226 61.084 61.300 0.017 0.000 1.111 431 I CB 1.849 39.836 38.000 -0.020 0.000 1.236 431 I HN 0.646 nan 8.210 nan 0.000 0.452 432 T N 1.056 115.639 114.554 0.049 0.000 2.889 432 T HA 0.285 4.636 4.350 0.000 0.000 0.278 432 T C 0.998 175.693 174.700 -0.009 0.000 0.995 432 T CA -0.531 61.604 62.100 0.057 0.000 0.966 432 T CB 1.543 70.536 68.868 0.209 0.000 1.237 432 T HN 0.592 nan 8.240 nan 0.000 0.591 433 E N 0.248 120.416 120.200 -0.054 0.000 2.435 433 E HA 0.006 4.356 4.350 0.000 0.000 0.195 433 E C 1.212 177.646 176.600 -0.277 0.000 1.029 433 E CA 0.703 56.976 56.400 -0.212 0.000 0.865 433 E CB -0.081 29.458 29.700 -0.268 0.000 0.833 433 E HN 0.759 nan 8.360 nan 0.000 0.510 434 K N 0.135 120.470 120.400 -0.108 0.000 2.262 434 K HA 0.363 4.683 4.320 0.000 0.000 0.200 434 K C 0.845 177.426 176.600 -0.033 0.000 1.058 434 K CA 0.765 57.001 56.287 -0.085 0.000 0.974 434 K CB 0.837 33.203 32.500 -0.223 0.000 0.910 434 K HN 0.134 nan 8.250 nan 0.000 0.484 435 A N 0.604 123.402 122.820 -0.037 0.000 2.583 435 A HA 0.652 4.972 4.320 0.000 0.000 0.289 435 A C -1.526 175.954 177.584 -0.173 0.000 1.151 435 A CA -0.592 51.335 52.037 -0.183 0.000 0.695 435 A CB 1.836 20.559 19.000 -0.462 0.000 1.290 435 A HN -0.101 nan 8.150 nan 0.000 0.419 436 V N 0.694 120.422 119.914 -0.311 0.000 2.525 436 V HA 0.540 4.660 4.120 0.000 0.000 0.299 436 V C -1.484 174.430 176.094 -0.299 0.000 1.034 436 V CA -0.148 62.043 62.300 -0.182 0.000 0.863 436 V CB 0.969 32.730 31.823 -0.102 0.000 0.999 436 V HN 0.662 nan 8.190 nan 0.000 0.423 437 F N 2.016 121.929 119.950 -0.062 0.000 2.480 437 F HA 0.579 5.106 4.527 0.000 0.000 0.329 437 F C 0.342 176.117 175.800 -0.042 0.000 1.091 437 F CA -0.612 57.346 58.000 -0.071 0.000 0.972 437 F CB 1.609 40.547 39.000 -0.104 0.000 1.150 437 F HN 0.355 nan 8.300 nan 0.000 0.467 438 D N 1.534 122.042 120.400 0.180 0.000 2.168 438 D HA 0.416 5.056 4.640 0.000 0.000 0.246 438 D C -1.096 175.270 176.300 0.109 0.000 1.050 438 D CA -0.036 54.027 54.000 0.105 0.000 0.857 438 D CB 2.164 43.008 40.800 0.074 0.000 1.169 438 D HN 0.318 nan 8.370 nan 0.000 0.453 439 V N 1.721 121.676 119.914 0.069 0.000 2.604 439 V HA 0.569 4.689 4.120 0.000 0.000 0.305 439 V C -1.329 174.798 176.094 0.055 0.000 1.043 439 V CA -0.614 61.711 62.300 0.042 0.000 0.888 439 V CB 2.178 34.001 31.823 0.001 0.000 0.995 439 V HN 0.486 nan 8.190 nan 0.000 0.429 440 D N 3.465 123.908 120.400 0.071 0.000 2.646 440 D HA 0.466 5.106 4.640 0.000 0.000 0.245 440 D C 0.965 177.361 176.300 0.160 0.000 1.099 440 D CA -0.617 53.441 54.000 0.096 0.000 0.849 440 D CB 2.211 43.067 40.800 0.093 0.000 1.448 440 D HN 0.541 nan 8.370 nan 0.000 0.489 441 R N 1.582 122.160 120.500 0.129 0.000 2.170 441 R HA -0.108 4.233 4.340 0.000 0.000 0.242 441 R C 1.144 177.518 176.300 0.124 0.000 1.145 441 R CA 1.165 57.342 56.100 0.129 0.000 0.984 441 R CB 0.128 30.462 30.300 0.057 0.000 0.869 441 R HN 0.341 nan 8.270 nan 0.000 0.455 442 K N 0.273 120.749 120.400 0.127 0.000 2.312 442 K HA 0.022 4.342 4.320 0.000 0.000 0.206 442 K C 1.449 178.181 176.600 0.221 0.000 1.121 442 K CA 0.796 57.128 56.287 0.075 0.000 0.923 442 K CB 0.120 32.638 32.500 0.030 0.000 1.162 442 K HN 0.159 nan 8.250 nan 0.000 0.478 443 K N 1.047 121.563 120.400 0.193 0.000 2.546 443 K HA 0.169 4.489 4.320 0.000 0.000 0.198 443 K C 0.793 177.493 176.600 0.167 0.000 1.028 443 K CA 0.551 56.945 56.287 0.179 0.000 1.150 443 K CB -0.119 32.445 32.500 0.106 0.000 0.876 443 K HN 0.160 nan 8.250 nan 0.000 0.508 444 G N 1.589 110.510 108.800 0.202 0.000 2.564 444 G HA2 -0.316 3.644 3.960 0.000 0.000 0.273 444 G HA3 -0.316 3.644 3.960 0.000 0.000 0.273 444 G C -0.272 174.592 174.900 -0.059 0.000 1.242 444 G CA 0.062 45.074 45.100 -0.147 0.000 0.951 444 G HN 0.215 nan 8.290 nan 0.000 0.564 445 L N -0.254 120.922 121.223 -0.078 0.000 2.431 445 L HA 0.715 5.055 4.340 0.000 0.000 0.260 445 L C 0.480 177.463 176.870 0.189 0.000 1.098 445 L CA -0.386 54.474 54.840 0.033 0.000 0.800 445 L CB 1.632 43.632 42.059 -0.098 0.000 1.210 445 L HN 0.645 nan 8.230 nan 0.000 0.465 446 T N 1.927 116.652 114.554 0.285 0.000 3.355 446 T HA 0.237 4.587 4.350 0.000 0.000 0.324 446 T C -0.802 174.042 174.700 0.239 0.000 0.932 446 T CA -0.470 61.789 62.100 0.266 0.000 1.032 446 T CB 1.126 70.084 68.868 0.150 0.000 1.027 446 T HN 0.262 nan 8.240 nan 0.000 0.456 447 L N 5.916 127.267 121.223 0.214 0.000 2.513 447 L HA 0.416 4.756 4.340 0.000 0.000 0.272 447 L C 0.925 177.743 176.870 -0.087 0.000 1.187 447 L CA 0.484 55.207 54.840 -0.196 0.000 0.895 447 L CB -0.032 41.877 42.059 -0.251 0.000 1.147 447 L HN 0.787 nan 8.230 nan 0.000 0.483 448 I N -0.130 120.352 120.570 -0.147 0.000 4.403 448 I HA 0.452 4.623 4.170 0.000 0.000 0.331 448 I C -0.240 175.826 176.117 -0.085 0.000 1.327 448 I CA -0.200 61.057 61.300 -0.070 0.000 1.175 448 I CB 0.295 38.275 38.000 -0.033 0.000 1.165 448 I HN 0.512 nan 8.210 nan 0.000 0.413 449 E N 2.290 122.405 120.200 -0.141 0.000 2.304 449 E HA 0.551 4.901 4.350 0.000 0.000 0.277 449 E C -1.748 174.774 176.600 -0.131 0.000 0.898 449 E CA -0.601 55.737 56.400 -0.103 0.000 0.764 449 E CB 3.534 33.192 29.700 -0.070 0.000 1.216 449 E HN 0.136 nan 8.360 nan 0.000 0.419 450 L N 2.825 124.004 121.223 -0.074 0.000 2.365 450 L HA 0.487 4.828 4.340 0.000 0.000 0.273 450 L C -1.139 175.749 176.870 0.029 0.000 1.000 450 L CA -0.940 53.871 54.840 -0.048 0.000 0.819 450 L CB 1.340 43.367 42.059 -0.053 0.000 1.284 450 L HN 0.666 nan 8.230 nan 0.000 0.418 451 W N 4.582 125.820 121.300 -0.103 0.000 2.216 451 W HA 0.112 4.772 4.660 0.000 0.000 0.326 451 W C 0.561 177.044 176.519 -0.060 0.000 1.319 451 W CA 0.000 57.299 57.345 -0.077 0.000 1.213 451 W CB 0.479 29.895 29.460 -0.074 0.000 1.171 451 W HN 0.484 nan 8.180 nan 0.000 0.557 452 E N 3.626 123.292 120.200 -0.891 0.000 2.606 452 E HA 0.183 4.533 4.350 0.000 0.000 0.248 452 E C 1.044 177.148 176.600 -0.827 0.000 1.005 452 E CA 1.577 57.504 56.400 -0.788 0.000 0.946 452 E CB -0.223 29.000 29.700 -0.794 0.000 0.928 452 E HN 0.862 nan 8.360 nan 0.000 0.494 453 G N 3.708 112.282 108.800 -0.376 0.000 2.307 453 G HA2 -0.227 3.733 3.960 0.000 0.000 0.210 453 G HA3 -0.227 3.733 3.960 0.000 0.000 0.210 453 G C 0.137 175.007 174.900 -0.050 0.000 1.005 453 G CA -0.040 44.931 45.100 -0.215 0.000 0.634 453 G HN 0.468 nan 8.290 nan 0.000 0.496 454 L N 1.634 122.862 121.223 0.008 0.000 2.416 454 L HA 0.746 5.087 4.340 0.000 0.000 0.262 454 L C 1.061 177.940 176.870 0.015 0.000 1.093 454 L CA -0.160 54.713 54.840 0.055 0.000 0.801 454 L CB 1.601 43.728 42.059 0.114 0.000 1.191 454 L HN 0.428 nan 8.230 nan 0.000 0.459 455 T N -3.109 111.460 114.554 0.026 0.000 2.926 455 T HA 0.334 4.685 4.350 0.000 0.000 0.289 455 T C 0.835 175.569 174.700 0.058 0.000 1.054 455 T CA -0.787 61.330 62.100 0.028 0.000 1.015 455 T CB 1.642 70.526 68.868 0.027 0.000 1.167 455 T HN 0.159 nan 8.240 nan 0.000 0.526 456 V N 1.022 120.984 119.914 0.081 0.000 2.568 456 V HA -0.150 3.970 4.120 0.000 0.000 0.253 456 V C 2.478 178.684 176.094 0.186 0.000 1.072 456 V CA 2.129 64.528 62.300 0.165 0.000 1.084 456 V CB -0.752 31.166 31.823 0.158 0.000 0.676 456 V HN 0.949 nan 8.190 nan 0.000 0.469 457 D N -0.222 120.243 120.400 0.108 0.000 2.117 457 D HA -0.153 4.487 4.640 0.000 0.000 0.198 457 D C 1.810 178.172 176.300 0.103 0.000 0.982 457 D CA 1.258 55.315 54.000 0.095 0.000 0.828 457 D CB 0.009 40.843 40.800 0.057 0.000 0.967 457 D HN 0.427 nan 8.370 nan 0.000 0.464 458 D N 0.563 121.009 120.400 0.078 0.000 2.123 458 D HA -0.138 4.502 4.640 0.000 0.000 0.196 458 D C 2.102 178.437 176.300 0.058 0.000 0.992 458 D CA 0.468 54.501 54.000 0.055 0.000 0.833 458 D CB -0.136 40.684 40.800 0.032 0.000 0.954 458 D HN 0.273 nan 8.370 nan 0.000 0.455 459 I N 0.685 121.302 120.570 0.077 0.000 2.353 459 I HA -0.167 4.003 4.170 0.000 0.000 0.248 459 I C 2.229 178.523 176.117 0.295 0.000 1.119 459 I CA 0.735 62.084 61.300 0.081 0.000 1.417 459 I CB -0.846 37.170 38.000 0.028 0.000 1.078 459 I HN -0.021 nan 8.210 nan 0.000 0.421 460 K N 2.643 123.260 120.400 0.362 0.000 2.063 460 K HA -0.192 4.128 4.320 0.000 0.000 0.208 460 K C 1.759 178.516 176.600 0.262 0.000 1.048 460 K CA 1.671 58.175 56.287 0.362 0.000 0.928 460 K CB -0.181 32.435 32.500 0.192 0.000 0.713 460 K HN 0.439 nan 8.250 nan 0.000 0.442 461 K N -0.976 119.546 120.400 0.203 0.000 2.476 461 K HA 0.160 4.480 4.320 0.000 0.000 0.196 461 K C 0.264 177.015 176.600 0.252 0.000 1.025 461 K CA 0.447 56.853 56.287 0.197 0.000 1.138 461 K CB 0.588 33.159 32.500 0.119 0.000 0.860 461 K HN -0.099 nan 8.250 nan 0.000 0.515 462 S N 0.455 116.336 115.700 0.301 0.000 2.846 462 S HA 0.130 4.600 4.470 0.000 0.000 0.249 462 S C -0.711 174.227 174.600 0.564 0.000 1.028 462 S CA -0.435 57.984 58.200 0.364 0.000 1.043 462 S CB 1.091 64.401 63.200 0.183 0.000 0.990 462 S HN 0.261 nan 8.310 nan 0.000 0.564 463 T N 0.408 115.208 114.554 0.410 0.000 2.879 463 T HA 0.416 4.766 4.350 0.000 0.000 0.290 463 T C 0.981 175.443 174.700 -0.397 0.000 0.993 463 T CA -0.614 61.548 62.100 0.104 0.000 0.975 463 T CB 1.694 70.687 68.868 0.209 0.000 0.981 463 T HN 0.149 nan 8.240 nan 0.000 0.439 464 G N 0.913 109.282 108.800 -0.718 0.000 2.920 464 G HA2 0.254 4.214 3.960 0.000 0.000 0.208 464 G HA3 0.254 4.214 3.960 0.000 0.000 0.208 464 G C 0.667 175.389 174.900 -0.297 0.000 1.159 464 G CA 0.144 44.805 45.100 -0.731 0.000 0.784 464 G HN 0.962 nan 8.290 nan 0.000 0.535 465 C N -1.432 117.751 119.300 -0.195 0.000 3.080 465 C HA 0.667 5.127 4.460 0.000 0.000 0.307 465 C C -0.495 174.477 174.990 -0.030 0.000 1.311 465 C CA -1.604 57.339 59.018 -0.125 0.000 1.533 465 C CB 1.713 29.345 27.740 -0.181 0.000 1.970 465 C HN 0.113 nan 8.230 nan 0.000 0.467 466 D N 0.662 121.033 120.400 -0.047 0.000 2.363 466 D HA 0.594 5.234 4.640 0.000 0.000 0.240 466 D C -0.436 175.900 176.300 0.061 0.000 1.236 466 D CA 0.635 54.604 54.000 -0.051 0.000 0.927 466 D CB 0.617 41.368 40.800 -0.082 0.000 1.150 466 D HN 0.776 nan 8.370 nan 0.000 0.458 467 F N -2.287 117.656 119.950 -0.013 0.000 2.672 467 F HA 0.609 5.136 4.527 0.000 0.000 0.311 467 F C -1.214 174.630 175.800 0.074 0.000 1.113 467 F CA -1.372 56.650 58.000 0.036 0.000 0.996 467 F CB 0.498 39.584 39.000 0.143 0.000 1.286 467 F HN 0.326 nan 8.300 nan 0.000 0.441 468 A N 1.675 124.656 122.820 0.268 0.000 2.271 468 A HA 0.788 5.108 4.320 0.000 0.000 0.288 468 A C -1.041 176.735 177.584 0.319 0.000 1.094 468 A CA -0.713 51.420 52.037 0.161 0.000 0.828 468 A CB 1.096 20.170 19.000 0.123 0.000 1.091 468 A HN 0.964 nan 8.150 nan 0.000 0.493 469 V N 1.462 121.483 119.914 0.178 0.000 2.378 469 V HA 0.343 4.463 4.120 0.000 0.000 0.288 469 V C 0.637 176.794 176.094 0.105 0.000 1.016 469 V CA -0.448 61.964 62.300 0.187 0.000 0.840 469 V CB 1.251 33.159 31.823 0.142 0.000 0.994 469 V HN 0.983 nan 8.190 nan 0.000 0.431 470 S N 7.287 123.040 115.700 0.089 0.000 2.549 470 S HA 0.170 4.640 4.470 0.000 0.000 0.286 470 S C -0.642 173.980 174.600 0.036 0.000 1.314 470 S CA -0.688 57.544 58.200 0.054 0.000 1.062 470 S CB 0.897 64.119 63.200 0.038 0.000 0.865 470 S HN 0.712 nan 8.310 nan 0.000 0.498 471 P HA 0.012 nan 4.420 nan 0.000 0.230 471 P C -0.001 177.306 177.300 0.012 0.000 1.158 471 P CA 0.755 63.867 63.100 0.019 0.000 0.769 471 P CB 0.150 31.860 31.700 0.017 0.000 0.807 472 K N 0.231 120.638 120.400 0.011 0.000 2.832 472 K HA 0.213 4.533 4.320 0.000 0.000 0.211 472 K C 0.267 176.866 176.600 -0.002 0.000 1.112 472 K CA -1.064 55.226 56.287 0.004 0.000 1.108 472 K CB -0.380 32.123 32.500 0.004 0.000 0.899 472 K HN 0.127 nan 8.250 nan 0.000 0.464 473 L N 2.584 123.806 121.223 -0.001 0.000 2.534 473 L HA 0.152 4.492 4.340 0.000 0.000 0.271 473 L C 0.050 176.907 176.870 -0.022 0.000 1.178 473 L CA 0.178 55.011 54.840 -0.013 0.000 0.907 473 L CB -0.137 41.920 42.059 -0.004 0.000 1.164 473 L HN 0.250 nan 8.230 nan 0.000 0.482 474 I N 4.102 124.654 120.570 -0.030 0.000 2.910 474 I HA 0.732 4.903 4.170 0.000 0.000 0.310 474 I C -2.339 173.752 176.117 -0.043 0.000 1.043 474 I CA -2.347 58.934 61.300 -0.033 0.000 1.053 474 I CB 1.765 39.749 38.000 -0.027 0.000 1.242 474 I HN 0.434 nan 8.210 nan 0.000 0.452 478 Q N 0.335 120.147 119.800 0.020 0.000 2.553 478 Q HA 0.735 5.075 4.340 0.000 0.000 0.293 478 Q C -1.254 174.744 176.000 -0.003 0.000 1.038 478 Q CA -0.756 55.049 55.803 0.003 0.000 0.777 478 Q CB 3.078 31.832 28.738 0.028 0.000 1.487 478 Q HN 0.581 nan 8.270 nan 0.000 0.426 479 V N -1.988 117.910 119.914 -0.026 0.000 2.757 479 V HA 0.364 4.484 4.120 0.000 0.000 0.262 479 V C -0.012 176.115 176.094 0.056 0.000 0.971 479 V CA -0.534 61.777 62.300 0.019 0.000 0.906 479 V CB 0.936 32.784 31.823 0.043 0.000 1.056 479 V HN 0.759 nan 8.190 nan 0.000 0.489 480 T N 1.957 116.563 114.554 0.087 0.000 3.081 480 T HA 0.289 4.639 4.350 0.000 0.000 0.250 480 T C 0.672 175.470 174.700 0.164 0.000 1.100 480 T CA 1.444 63.652 62.100 0.181 0.000 1.038 480 T CB 0.158 69.107 68.868 0.134 0.000 0.962 480 T HN 0.864 nan 8.240 nan 0.000 0.516 481 T N 0.000 114.619 114.554 0.109 0.000 3.816 481 T HA 0.000 4.350 4.350 0.000 0.000 0.228 481 T CA 0.000 62.148 62.100 0.079 0.000 1.349 481 T CB 0.000 68.902 68.868 0.056 0.000 0.612 481 T HN 0.000 nan 8.240 nan 0.000 0.658