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 3k6m_1_B DATA FIRST_RESID 1 DATA SEQUENCE TKFYTDAVEA VKDIPNGATV LVGGFGLCGI PENLIGALLK TGVKELTAVS DATA SEQUENCE NNAGVDNFGL GLLLQSKQIK RMISSYVGEN AEFERQYLAG ELEVELTPQG DATA SEQUENCE TLAERIRAGG AGVPAFYTST GYGTLVQEGG SPIKYNKDGS IAIASKPREV DATA SEQUENCE REFNGQHFIL EEAIRGDFAL VKAWKADQAG NVTFRKSARN FNLPMCKAAE DATA SEQUENCE TTVVEVEEIV DIGSFAPEDI HIPKIYVHRL VKGEKYEKRI ERLSVRXXXX DATA SEQUENCE XXXXXXXXXX NVRERIIKRA ALEFEDGMYA NLGIGIPLLA SNFIXXXMTV DATA SEQUENCE HLQSENGILG LGPYPLQNEV DADLINAGKE TVTVLPGASY FSSDESFAMI DATA SEQUENCE RGGHVNLTML GAMQVSKYGD LANWMIPGXX VKGMGGAMDL VSSAKTKVVV DATA SEQUENCE TMEHSAKGNA HKIMEKCTLP LTGKQCVNRI ITEKAVFDVD RKKGLTLIEL DATA SEQUENCE WEGLTVDDIK KSTGCDFAVS PKLIPMQQVT 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 0.000 174.765 174.700 0.109 0.000 1.109 1 T CA 0.000 62.139 62.100 0.066 0.000 1.349 1 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 2 K N 2.513 122.960 120.400 0.078 0.000 2.213 2 K HA 0.657 4.977 4.320 0.001 0.000 0.270 2 K C -1.128 175.490 176.600 0.031 0.000 1.002 2 K CA -0.649 55.691 56.287 0.089 0.000 0.868 2 K CB 0.589 33.126 32.500 0.062 0.000 1.093 2 K HN 0.377 nan 8.250 nan 0.000 0.454 3 F N 3.455 123.365 119.950 -0.066 0.000 2.385 3 F HA 0.345 4.872 4.527 0.001 0.000 0.336 3 F C -0.384 175.324 175.800 -0.153 0.000 1.100 3 F CA -0.171 57.831 58.000 0.002 0.000 1.116 3 F CB 0.761 39.761 39.000 -0.001 0.000 1.166 3 F HN 0.403 nan 8.300 nan 0.000 0.511 4 Y N 0.281 120.685 120.300 0.172 0.000 2.499 4 Y HA 0.333 4.883 4.550 0.001 0.000 0.347 4 Y C 0.964 176.931 175.900 0.112 0.000 0.987 4 Y CA -0.819 57.350 58.100 0.116 0.000 1.044 4 Y CB 2.005 40.508 38.460 0.072 0.000 1.245 4 Y HN 0.523 nan 8.280 nan 0.000 0.461 5 T N -0.643 114.046 114.554 0.225 0.000 3.031 5 T HA -0.034 4.316 4.350 0.001 0.000 0.254 5 T C -0.201 174.579 174.700 0.134 0.000 1.060 5 T CA 0.726 62.917 62.100 0.153 0.000 1.135 5 T CB -0.015 68.913 68.868 0.100 0.000 0.896 5 T HN 0.449 nan 8.240 nan 0.000 0.472 6 D N 0.786 121.277 120.400 0.151 0.000 2.373 6 D HA 0.541 5.181 4.640 0.001 0.000 0.227 6 D C 0.970 177.315 176.300 0.073 0.000 1.091 6 D CA -0.358 53.701 54.000 0.097 0.000 0.840 6 D CB 1.384 42.239 40.800 0.091 0.000 1.060 6 D HN 0.087 nan 8.370 nan 0.000 0.502 7 A N 3.414 126.249 122.820 0.025 0.000 1.940 7 A HA -0.143 4.177 4.320 0.001 0.000 0.219 7 A C 2.174 179.719 177.584 -0.064 0.000 1.176 7 A CA 1.430 53.450 52.037 -0.028 0.000 0.631 7 A CB -0.469 18.513 19.000 -0.031 0.000 0.814 7 A HN 0.519 nan 8.150 nan 0.000 0.446 8 V N 0.259 120.151 119.914 -0.036 0.000 2.343 8 V HA -0.218 3.902 4.120 0.001 0.000 0.247 8 V C 2.499 178.563 176.094 -0.048 0.000 1.051 8 V CA 2.059 64.332 62.300 -0.045 0.000 1.036 8 V CB -0.706 31.103 31.823 -0.023 0.000 0.654 8 V HN 0.523 nan 8.190 nan 0.000 0.451 9 E N 0.406 120.605 120.200 -0.002 0.000 2.153 9 E HA -0.171 4.179 4.350 0.001 0.000 0.194 9 E C 2.310 178.839 176.600 -0.118 0.000 0.988 9 E CA 1.453 57.881 56.400 0.046 0.000 0.811 9 E CB -0.392 29.437 29.700 0.216 0.000 0.746 9 E HN 0.600 nan 8.360 nan 0.000 0.466 10 A N 0.865 123.454 122.820 -0.384 0.000 2.066 10 A HA -0.074 4.247 4.320 0.001 0.000 0.218 10 A C 2.161 179.534 177.584 -0.352 0.000 1.157 10 A CA 1.394 52.944 52.037 -0.811 0.000 0.670 10 A CB -0.055 18.495 19.000 -0.750 0.000 0.804 10 A HN 0.179 nan 8.150 nan 0.000 0.453 11 V N -2.695 117.086 119.914 -0.220 0.000 3.380 11 V HA 0.163 4.283 4.120 0.001 0.000 0.307 11 V C 1.415 177.390 176.094 -0.198 0.000 1.434 11 V CA 0.621 62.794 62.300 -0.212 0.000 1.075 11 V CB -0.499 31.203 31.823 -0.202 0.000 0.954 11 V HN 0.601 nan 8.190 nan 0.000 0.444 12 K N 2.084 122.414 120.400 -0.117 0.000 2.362 12 K HA -0.108 4.212 4.320 0.001 0.000 0.200 12 K C 1.149 177.706 176.600 -0.071 0.000 1.046 12 K CA 1.714 57.955 56.287 -0.078 0.000 0.952 12 K CB -0.330 32.154 32.500 -0.026 0.000 0.753 12 K HN 0.605 nan 8.250 nan 0.000 0.466 13 D N 1.146 121.510 120.400 -0.059 0.000 2.342 13 D HA 0.039 4.680 4.640 0.001 0.000 0.221 13 D C 0.322 176.588 176.300 -0.056 0.000 1.101 13 D CA -0.359 53.642 54.000 0.002 0.000 0.837 13 D CB -0.215 40.649 40.800 0.107 0.000 0.938 13 D HN 0.250 nan 8.370 nan 0.000 0.508 14 I N 2.829 123.197 120.570 -0.337 0.000 2.517 14 I HA 0.094 4.265 4.170 0.001 0.000 0.285 14 I C -1.812 174.204 176.117 -0.168 0.000 1.106 14 I CA -1.380 59.603 61.300 -0.527 0.000 1.402 14 I CB 0.525 38.070 38.000 -0.758 0.000 1.399 14 I HN -0.140 nan 8.210 nan 0.000 0.535 15 P HA 0.151 nan 4.420 nan 0.000 0.279 15 P C -0.924 176.370 177.300 -0.011 0.000 1.252 15 P CA -0.646 62.456 63.100 0.003 0.000 0.811 15 P CB 0.588 32.321 31.700 0.054 0.000 1.035 16 N N 0.346 119.040 118.700 -0.009 0.000 2.407 16 N HA 0.150 4.890 4.740 0.001 0.000 0.250 16 N C 1.602 177.117 175.510 0.009 0.000 1.236 16 N CA 1.675 54.721 53.050 -0.007 0.000 0.879 16 N CB -0.415 38.070 38.487 -0.004 0.000 1.088 16 N HN 0.819 nan 8.380 nan 0.000 0.450 17 G N -0.466 108.340 108.800 0.009 0.000 2.176 17 G HA2 -0.242 3.719 3.960 0.001 0.000 0.253 17 G HA3 -0.242 3.719 3.960 0.001 0.000 0.253 17 G C 0.330 175.251 174.900 0.034 0.000 0.979 17 G CA 0.292 45.404 45.100 0.020 0.000 0.641 17 G HN 0.941 nan 8.290 nan 0.000 0.530 18 A N 0.066 122.912 122.820 0.042 0.000 2.507 18 A HA 0.556 4.877 4.320 0.001 0.000 0.235 18 A C 0.785 178.413 177.584 0.074 0.000 1.070 18 A CA 1.476 53.563 52.037 0.083 0.000 0.768 18 A CB 0.243 19.308 19.000 0.109 0.000 1.011 18 A HN 0.833 nan 8.150 nan 0.000 0.502 19 T N 1.861 116.473 114.554 0.096 0.000 2.744 19 T HA 0.494 4.844 4.350 0.001 0.000 0.291 19 T C -0.425 174.345 174.700 0.116 0.000 0.957 19 T CA -0.163 61.986 62.100 0.081 0.000 1.002 19 T CB 0.602 69.508 68.868 0.063 0.000 0.919 19 T HN 0.454 nan 8.240 nan 0.000 0.468 20 V N 5.544 125.511 119.914 0.088 0.000 2.483 20 V HA 0.414 4.535 4.120 0.001 0.000 0.297 20 V C -0.171 175.961 176.094 0.064 0.000 1.027 20 V CA -0.976 61.386 62.300 0.103 0.000 0.855 20 V CB 1.594 33.453 31.823 0.060 0.000 0.995 20 V HN 0.745 nan 8.190 nan 0.000 0.424 21 L N 5.100 126.369 121.223 0.077 0.000 2.305 21 L HA 0.632 4.972 4.340 0.001 0.000 0.281 21 L C -0.539 176.359 176.870 0.046 0.000 1.085 21 L CA -0.604 54.267 54.840 0.051 0.000 0.813 21 L CB 1.332 43.429 42.059 0.063 0.000 1.157 21 L HN 0.350 nan 8.230 nan 0.000 0.436 22 V N 2.152 122.076 119.914 0.016 0.000 2.407 22 V HA 0.462 4.583 4.120 0.001 0.000 0.291 22 V C 0.747 176.851 176.094 0.017 0.000 1.018 22 V CA -0.625 61.682 62.300 0.011 0.000 0.842 22 V CB 1.375 33.187 31.823 -0.018 0.000 0.996 22 V HN 0.906 nan 8.190 nan 0.000 0.426 23 G N 2.513 111.350 108.800 0.061 0.000 2.667 23 G HA2 0.597 4.557 3.960 0.001 0.000 0.250 23 G HA3 0.597 4.557 3.960 0.001 0.000 0.250 23 G C 0.281 175.236 174.900 0.092 0.000 1.212 23 G CA 0.409 45.571 45.100 0.103 0.000 0.874 23 G HN 1.673 nan 8.290 nan 0.000 0.561 24 G N -1.664 107.229 108.800 0.154 0.000 2.465 24 G HA2 0.379 4.339 3.960 0.001 0.000 0.681 24 G HA3 0.379 4.339 3.960 0.001 0.000 0.681 24 G C -1.201 173.839 174.900 0.234 0.000 1.340 24 G CA -0.434 44.765 45.100 0.165 0.000 0.884 24 G HN 1.347 nan 8.290 nan 0.000 0.650 25 F N 2.492 122.504 119.950 0.104 0.000 2.499 25 F HA 0.607 5.134 4.527 0.001 0.000 0.333 25 F C 1.048 176.896 175.800 0.080 0.000 1.138 25 F CA 1.380 59.447 58.000 0.113 0.000 0.945 25 F CB 1.284 40.373 39.000 0.149 0.000 1.181 25 F HN 2.229 nan 8.300 nan 0.000 0.435 26 G N 5.091 113.693 108.800 -0.330 0.000 2.622 26 G HA2 -0.329 3.631 3.960 0.001 0.000 0.307 26 G HA3 -0.329 3.631 3.960 0.001 0.000 0.307 26 G C 0.381 175.296 174.900 0.026 0.000 1.226 26 G CA 0.415 45.429 45.100 -0.144 0.000 0.997 26 G HN 0.798 nan 8.290 nan 0.000 0.551 27 L N 0.355 121.638 121.223 0.100 0.000 2.700 27 L HA 0.328 4.668 4.340 0.001 0.000 0.234 27 L C 1.126 178.099 176.870 0.172 0.000 1.156 27 L CA -0.343 54.596 54.840 0.165 0.000 0.946 27 L CB 0.540 42.721 42.059 0.205 0.000 1.216 27 L HN 0.509 nan 8.230 nan 0.000 0.493 28 C N 1.524 120.926 119.300 0.169 0.000 2.303 28 C HA 0.571 5.031 4.460 0.001 0.000 0.341 28 C C 1.589 176.667 174.990 0.146 0.000 1.244 28 C CA 0.194 59.304 59.018 0.154 0.000 1.765 28 C CB -0.830 27.015 27.740 0.175 0.000 2.379 28 C HN 0.843 nan 8.230 nan 0.000 0.530 29 G N 6.084 114.954 108.800 0.116 0.000 2.246 29 G HA2 -0.211 3.749 3.960 0.001 0.000 0.273 29 G HA3 -0.211 3.749 3.960 0.001 0.000 0.273 29 G C -0.126 174.856 174.900 0.137 0.000 1.055 29 G CA 0.507 45.682 45.100 0.124 0.000 0.851 29 G HN 1.382 nan 8.290 nan 0.000 0.500 30 I N -1.866 118.782 120.570 0.130 0.000 2.396 30 I HA 0.615 4.785 4.170 0.001 0.000 0.292 30 I C -1.843 174.329 176.117 0.092 0.000 0.999 30 I CA -3.110 58.241 61.300 0.085 0.000 1.310 30 I CB 1.634 39.653 38.000 0.031 0.000 1.404 30 I HN -0.076 nan 8.210 nan 0.000 0.496 31 P HA 0.079 nan 4.420 nan 0.000 0.244 31 P C 0.249 177.547 177.300 -0.004 0.000 1.769 31 P CA -0.078 63.065 63.100 0.072 0.000 1.102 31 P CB 0.074 31.809 31.700 0.059 0.000 1.937 32 E N 1.845 122.044 120.200 -0.002 0.000 2.106 32 E HA -0.186 4.165 4.350 0.001 0.000 0.192 32 E C 1.035 177.560 176.600 -0.125 0.000 0.984 32 E CA 0.762 57.073 56.400 -0.147 0.000 0.806 32 E CB -0.518 29.105 29.700 -0.128 0.000 0.750 32 E HN 0.256 nan 8.360 nan 0.000 0.458 33 N N 1.006 119.649 118.700 -0.096 0.000 2.216 33 N HA -0.055 4.685 4.740 0.001 0.000 0.183 33 N C 2.093 177.561 175.510 -0.069 0.000 1.017 33 N CA 0.973 53.959 53.050 -0.106 0.000 0.861 33 N CB -0.029 38.374 38.487 -0.140 0.000 0.986 33 N HN 0.271 nan 8.380 nan 0.000 0.428 34 L N 0.844 122.040 121.223 -0.045 0.000 2.109 34 L HA -0.007 4.333 4.340 0.001 0.000 0.207 34 L C 2.260 179.089 176.870 -0.068 0.000 1.086 34 L CA 0.579 55.391 54.840 -0.048 0.000 0.760 34 L CB -0.314 41.731 42.059 -0.023 0.000 0.910 34 L HN 0.041 nan 8.230 nan 0.000 0.437 35 I N 0.175 120.697 120.570 -0.080 0.000 2.208 35 I HA -0.232 3.938 4.170 0.001 0.000 0.245 35 I C 2.633 178.695 176.117 -0.092 0.000 1.097 35 I CA 1.553 62.794 61.300 -0.097 0.000 1.363 35 I CB -0.799 37.117 38.000 -0.141 0.000 1.051 35 I HN 0.273 nan 8.210 nan 0.000 0.413 36 G N 0.356 109.100 108.800 -0.094 0.000 2.442 36 G HA2 -0.259 3.701 3.960 0.001 0.000 0.219 36 G HA3 -0.259 3.701 3.960 0.001 0.000 0.219 36 G C 1.835 176.699 174.900 -0.059 0.000 1.141 36 G CA 0.861 45.919 45.100 -0.070 0.000 0.763 36 G HN 0.508 nan 8.290 nan 0.000 0.554 37 A N 0.549 123.331 122.820 -0.064 0.000 1.898 37 A HA 0.144 4.464 4.320 0.001 0.000 0.216 37 A C 2.412 179.955 177.584 -0.068 0.000 1.181 37 A CA 1.112 53.111 52.037 -0.062 0.000 0.620 37 A CB -0.353 18.606 19.000 -0.069 0.000 0.819 37 A HN 0.350 nan 8.150 nan 0.000 0.442 38 L N -0.547 120.629 121.223 -0.078 0.000 2.131 38 L HA -0.173 4.167 4.340 0.001 0.000 0.210 38 L C 2.453 179.286 176.870 -0.061 0.000 1.092 38 L CA 0.889 55.681 54.840 -0.081 0.000 0.759 38 L CB -0.595 41.413 42.059 -0.084 0.000 0.903 38 L HN 0.385 nan 8.230 nan 0.000 0.435 39 L N -0.382 120.810 121.223 -0.053 0.000 2.083 39 L HA -0.210 4.130 4.340 0.001 0.000 0.209 39 L C 2.660 179.510 176.870 -0.033 0.000 1.083 39 L CA 1.289 56.106 54.840 -0.038 0.000 0.752 39 L CB -0.466 41.573 42.059 -0.033 0.000 0.899 39 L HN 0.254 nan 8.230 nan 0.000 0.433 40 K N -0.361 120.018 120.400 -0.036 0.000 2.062 40 K HA -0.107 4.213 4.320 0.001 0.000 0.205 40 K C 2.169 178.750 176.600 -0.032 0.000 1.051 40 K CA 1.856 58.126 56.287 -0.029 0.000 0.941 40 K CB -0.329 32.155 32.500 -0.027 0.000 0.719 40 K HN 0.449 nan 8.250 nan 0.000 0.440 41 T N -2.192 112.335 114.554 -0.044 0.000 2.951 41 T HA 0.020 4.371 4.350 0.001 0.000 0.268 41 T C 1.589 176.264 174.700 -0.041 0.000 1.073 41 T CA 1.028 63.099 62.100 -0.047 0.000 1.134 41 T CB -0.214 68.613 68.868 -0.069 0.000 0.884 41 T HN 0.384 nan 8.240 nan 0.000 0.479 42 G N 0.792 109.567 108.800 -0.041 0.000 2.155 42 G HA2 -0.247 3.714 3.960 0.001 0.000 0.257 42 G HA3 -0.247 3.714 3.960 0.001 0.000 0.257 42 G C 0.266 175.144 174.900 -0.037 0.000 0.983 42 G CA 0.190 45.269 45.100 -0.034 0.000 0.676 42 G HN 1.030 nan 8.290 nan 0.000 0.528 43 V N 1.147 121.030 119.914 -0.052 0.000 2.720 43 V HA 0.478 4.599 4.120 0.001 0.000 0.307 43 V C 0.795 176.864 176.094 -0.042 0.000 1.071 43 V CA 1.347 63.614 62.300 -0.056 0.000 1.199 43 V CB 0.697 32.466 31.823 -0.090 0.000 0.900 43 V HN 0.805 nan 8.190 nan 0.000 0.494 44 K N 3.388 123.770 120.400 -0.030 0.000 2.283 44 K HA 0.577 4.897 4.320 0.001 0.000 0.257 44 K C -0.048 176.545 176.600 -0.012 0.000 1.066 44 K CA -0.509 55.766 56.287 -0.019 0.000 0.891 44 K CB 1.238 33.729 32.500 -0.014 0.000 1.438 44 K HN 0.494 nan 8.250 nan 0.000 0.464 45 E N 0.498 120.695 120.200 -0.005 0.000 2.586 45 E HA -0.189 4.162 4.350 0.001 0.000 0.259 45 E C -0.680 175.923 176.600 0.005 0.000 1.107 45 E CA 0.375 56.776 56.400 0.002 0.000 0.754 45 E CB -1.521 28.181 29.700 0.003 0.000 1.335 45 E HN 0.352 nan 8.360 nan 0.000 0.411 46 L N 0.645 121.869 121.223 0.002 0.000 2.426 46 L HA 0.143 4.483 4.340 0.001 0.000 0.271 46 L C 0.867 177.746 176.870 0.015 0.000 1.169 46 L CA 0.300 55.144 54.840 0.006 0.000 0.836 46 L CB 0.639 42.695 42.059 -0.005 0.000 1.112 46 L HN -0.054 nan 8.230 nan 0.000 0.465 47 T N 2.637 117.204 114.554 0.022 0.000 2.738 47 T HA 0.465 4.815 4.350 0.001 0.000 0.298 47 T C 0.110 174.823 174.700 0.022 0.000 0.962 47 T CA -0.463 61.651 62.100 0.024 0.000 0.972 47 T CB 0.995 69.879 68.868 0.026 0.000 0.928 47 T HN 0.650 nan 8.240 nan 0.000 0.474 48 A N 3.817 126.645 122.820 0.014 0.000 2.249 48 A HA 0.620 4.941 4.320 0.001 0.000 0.314 48 A C -0.025 177.552 177.584 -0.013 0.000 1.290 48 A CA -0.631 51.408 52.037 0.002 0.000 0.893 48 A CB 0.459 19.456 19.000 -0.004 0.000 1.165 48 A HN 0.673 nan 8.150 nan 0.000 0.530 49 V N 2.851 122.756 119.914 -0.016 0.000 2.334 49 V HA 0.576 4.696 4.120 0.001 0.000 0.267 49 V C 0.388 176.432 176.094 -0.085 0.000 1.040 49 V CA 0.038 62.313 62.300 -0.042 0.000 0.866 49 V CB 0.620 32.434 31.823 -0.015 0.000 1.019 49 V HN 0.879 nan 8.190 nan 0.000 0.468 50 S N 3.508 119.122 115.700 -0.144 0.000 2.603 50 S HA 0.317 4.788 4.470 0.001 0.000 0.274 50 S C 0.670 175.089 174.600 -0.300 0.000 1.168 50 S CA -0.648 57.434 58.200 -0.195 0.000 0.963 50 S CB 1.503 64.627 63.200 -0.127 0.000 1.078 50 S HN 0.734 nan 8.310 nan 0.000 0.477 51 N N 4.401 122.812 118.700 -0.483 0.000 2.104 51 N HA -0.044 4.697 4.740 0.001 0.000 0.190 51 N C 0.243 175.573 175.510 -0.301 0.000 1.024 51 N CA 1.901 54.624 53.050 -0.544 0.000 0.853 51 N CB -0.040 37.979 38.487 -0.781 0.000 1.008 51 N HN 0.741 nan 8.380 nan 0.000 0.424 52 N N -2.331 116.215 118.700 -0.257 0.000 2.701 52 N HA 0.571 5.312 4.740 0.001 0.000 0.290 52 N C -1.001 174.379 175.510 -0.217 0.000 1.338 52 N CA -0.360 52.555 53.050 -0.225 0.000 0.799 52 N CB 1.378 39.744 38.487 -0.201 0.000 1.491 52 N HN 0.045 nan 8.380 nan 0.000 0.540 53 A N -0.023 122.648 122.820 -0.248 0.000 2.507 53 A HA 0.614 4.934 4.320 0.001 0.000 0.270 53 A C 1.074 178.597 177.584 -0.102 0.000 1.318 53 A CA 0.326 52.241 52.037 -0.205 0.000 0.924 53 A CB -1.297 17.489 19.000 -0.356 0.000 1.061 53 A HN 0.927 nan 8.150 nan 0.000 0.516 54 G N -0.473 108.280 108.800 -0.078 0.000 2.596 54 G HA2 -0.104 3.856 3.960 0.001 0.000 0.295 54 G HA3 -0.104 3.856 3.960 0.001 0.000 0.295 54 G C 0.450 175.360 174.900 0.016 0.000 1.240 54 G CA 1.220 46.315 45.100 -0.008 0.000 0.985 54 G HN 1.861 nan 8.290 nan 0.000 0.555 55 V N -3.501 116.455 119.914 0.071 0.000 3.156 55 V HA 0.798 4.918 4.120 0.001 0.000 0.311 55 V C 1.113 177.256 176.094 0.082 0.000 1.208 55 V CA 0.702 63.043 62.300 0.068 0.000 1.063 55 V CB 1.339 33.211 31.823 0.081 0.000 1.098 55 V HN 0.637 nan 8.190 nan 0.000 0.452 56 D N 1.600 122.044 120.400 0.072 0.000 2.133 56 D HA -0.163 4.477 4.640 0.001 0.000 0.195 56 D C 1.233 177.584 176.300 0.084 0.000 0.997 56 D CA 2.445 56.489 54.000 0.073 0.000 0.840 56 D CB -0.220 40.616 40.800 0.059 0.000 0.947 56 D HN 0.904 nan 8.370 nan 0.000 0.452 57 N N -0.852 117.914 118.700 0.110 0.000 2.338 57 N HA 0.096 4.836 4.740 0.001 0.000 0.251 57 N C -0.817 174.863 175.510 0.284 0.000 1.199 57 N CA -0.314 52.821 53.050 0.141 0.000 0.879 57 N CB 0.028 38.577 38.487 0.105 0.000 1.159 57 N HN 0.070 nan 8.380 nan 0.000 0.514 58 F N -0.563 119.394 119.950 0.012 0.000 2.693 58 F HA 0.575 5.102 4.527 0.001 0.000 0.309 58 F C 0.865 176.672 175.800 0.011 0.000 1.129 58 F CA 0.472 58.480 58.000 0.013 0.000 0.948 58 F CB 1.224 40.234 39.000 0.017 0.000 1.315 58 F HN 0.241 nan 8.300 nan 0.000 0.447 59 G N 2.654 111.187 108.800 -0.444 0.000 2.566 59 G HA2 -0.350 3.611 3.960 0.001 0.000 0.280 59 G HA3 -0.350 3.611 3.960 0.001 0.000 0.280 59 G C 0.672 175.487 174.900 -0.141 0.000 1.225 59 G CA 0.362 45.306 45.100 -0.260 0.000 0.966 59 G HN 1.117 nan 8.290 nan 0.000 0.560 60 L N 2.060 123.235 121.223 -0.080 0.000 2.187 60 L HA 0.134 4.474 4.340 0.001 0.000 0.213 60 L C 3.125 179.985 176.870 -0.018 0.000 1.100 60 L CA 3.129 57.938 54.840 -0.051 0.000 0.765 60 L CB -0.868 41.161 42.059 -0.049 0.000 0.904 60 L HN 0.994 nan 8.230 nan 0.000 0.437 61 G N -0.690 108.111 108.800 0.001 0.000 2.469 61 G HA2 -0.285 3.675 3.960 0.001 0.000 0.220 61 G HA3 -0.285 3.675 3.960 0.001 0.000 0.220 61 G C 1.596 176.514 174.900 0.030 0.000 1.136 61 G CA 1.119 46.241 45.100 0.037 0.000 0.759 61 G HN 0.429 nan 8.290 nan 0.000 0.562 62 L N -0.363 120.863 121.223 0.004 0.000 2.131 62 L HA -0.006 4.334 4.340 0.001 0.000 0.210 62 L C 2.733 179.600 176.870 -0.006 0.000 1.092 62 L CA 0.587 55.427 54.840 -0.000 0.000 0.759 62 L CB -0.249 41.789 42.059 -0.034 0.000 0.903 62 L HN 0.200 nan 8.230 nan 0.000 0.435 63 L N -1.023 120.192 121.223 -0.014 0.000 2.418 63 L HA -0.098 4.243 4.340 0.001 0.000 0.218 63 L C 2.230 179.104 176.870 0.006 0.000 1.125 63 L CA 0.376 55.209 54.840 -0.012 0.000 0.835 63 L CB -0.126 41.920 42.059 -0.022 0.000 0.953 63 L HN 0.257 nan 8.230 nan 0.000 0.454 64 L N -1.057 120.180 121.223 0.023 0.000 2.131 64 L HA -0.136 4.204 4.340 0.001 0.000 0.206 64 L C 2.506 179.391 176.870 0.025 0.000 1.087 64 L CA 0.969 55.830 54.840 0.036 0.000 0.767 64 L CB -0.420 41.681 42.059 0.071 0.000 0.917 64 L HN 0.280 nan 8.230 nan 0.000 0.441 65 Q N 0.002 119.817 119.800 0.025 0.000 2.170 65 Q HA -0.170 4.170 4.340 0.001 0.000 0.203 65 Q C 2.175 178.181 176.000 0.011 0.000 0.976 65 Q CA 1.877 57.692 55.803 0.020 0.000 0.858 65 Q CB -0.067 28.686 28.738 0.026 0.000 0.907 65 Q HN 0.569 nan 8.270 nan 0.000 0.433 66 S N -0.393 115.311 115.700 0.006 0.000 2.593 66 S HA 0.077 4.547 4.470 0.001 0.000 0.217 66 S C 0.265 174.863 174.600 -0.002 0.000 0.966 66 S CA -0.189 58.011 58.200 -0.000 0.000 0.914 66 S CB 0.303 63.499 63.200 -0.006 0.000 0.776 66 S HN 0.130 nan 8.310 nan 0.000 0.523 67 K N 0.626 121.026 120.400 0.001 0.000 3.071 67 K HA -0.217 4.103 4.320 0.001 0.000 0.265 67 K C 0.176 176.775 176.600 -0.002 0.000 1.060 67 K CA 0.867 57.154 56.287 -0.000 0.000 0.767 67 K CB -2.252 30.247 32.500 -0.003 0.000 1.241 67 K HN 0.675 nan 8.250 nan 0.000 0.486 68 Q N -0.482 119.315 119.800 -0.004 0.000 2.392 68 Q HA 0.230 4.570 4.340 0.001 0.000 0.203 68 Q C 0.589 176.586 176.000 -0.005 0.000 0.917 68 Q CA 0.360 56.158 55.803 -0.009 0.000 0.939 68 Q CB 0.429 29.156 28.738 -0.019 0.000 1.063 68 Q HN 0.407 nan 8.270 nan 0.000 0.516 69 I N 1.013 121.586 120.570 0.005 0.000 2.377 69 I HA 0.110 4.281 4.170 0.001 0.000 0.293 69 I C 0.889 177.017 176.117 0.018 0.000 0.987 69 I CA -0.245 61.063 61.300 0.014 0.000 1.185 69 I CB 1.565 39.581 38.000 0.025 0.000 1.341 69 I HN -0.038 nan 8.210 nan 0.000 0.455 70 K N 6.654 127.065 120.400 0.019 0.000 2.287 70 K HA 0.212 4.532 4.320 0.001 0.000 0.199 70 K C 0.637 177.256 176.600 0.032 0.000 1.061 70 K CA 0.301 56.600 56.287 0.020 0.000 0.976 70 K CB 0.677 33.186 32.500 0.015 0.000 0.898 70 K HN 0.626 nan 8.250 nan 0.000 0.492 71 R N 0.636 121.157 120.500 0.036 0.000 2.673 71 R HA 0.376 4.716 4.340 0.001 0.000 0.281 71 R C -1.572 174.756 176.300 0.046 0.000 0.991 71 R CA -0.550 55.576 56.100 0.044 0.000 0.896 71 R CB 1.544 31.864 30.300 0.033 0.000 1.201 71 R HN 0.033 nan 8.270 nan 0.000 0.457 72 M N 4.227 123.862 119.600 0.059 0.000 2.602 72 M HA 0.523 5.004 4.480 0.001 0.000 0.312 72 M C -0.860 175.447 176.300 0.012 0.000 1.181 72 M CA -0.830 54.493 55.300 0.038 0.000 0.910 72 M CB 2.635 35.278 32.600 0.071 0.000 1.723 72 M HN 0.444 nan 8.290 nan 0.000 0.459 73 I N 1.093 121.649 120.570 -0.022 0.000 2.439 73 I HA 0.549 4.720 4.170 0.001 0.000 0.285 73 I C -0.861 175.201 176.117 -0.091 0.000 1.021 73 I CA -0.233 61.042 61.300 -0.042 0.000 1.091 73 I CB 1.785 39.768 38.000 -0.029 0.000 1.242 73 I HN 0.604 nan 8.210 nan 0.000 0.439 74 S N 1.874 117.508 115.700 -0.110 0.000 2.596 74 S HA 0.300 4.770 4.470 0.001 0.000 0.270 74 S C 0.363 174.878 174.600 -0.142 0.000 1.155 74 S CA -0.527 57.575 58.200 -0.164 0.000 0.827 74 S CB 2.075 65.155 63.200 -0.201 0.000 1.130 74 S HN 0.740 nan 8.310 nan 0.000 0.467 75 S N 0.013 115.631 115.700 -0.136 0.000 2.497 75 S HA 0.288 4.759 4.470 0.001 0.000 0.221 75 S C -0.143 174.467 174.600 0.017 0.000 1.037 75 S CA 0.029 58.188 58.200 -0.069 0.000 0.920 75 S CB 0.026 63.201 63.200 -0.041 0.000 0.800 75 S HN 0.761 nan 8.310 nan 0.000 0.505 76 Y N 1.010 121.204 120.300 -0.177 0.000 2.399 76 Y HA 0.493 5.044 4.550 0.001 0.000 0.327 76 Y C -0.531 175.210 175.900 -0.265 0.000 1.111 76 Y CA -0.960 57.041 58.100 -0.166 0.000 1.047 76 Y CB 1.987 40.377 38.460 -0.117 0.000 1.259 76 Y HN 0.097 nan 8.280 nan 0.000 0.434 77 V N 2.688 122.038 119.914 -0.941 0.000 3.078 77 V HA 0.633 4.754 4.120 0.001 0.000 0.344 77 V C 0.707 176.262 176.094 -0.899 0.000 1.409 77 V CA 0.297 62.029 62.300 -0.946 0.000 1.146 77 V CB 0.021 31.057 31.823 -1.312 0.000 1.126 77 V HN 0.924 nan 8.190 nan 0.000 0.513 78 G N 0.204 108.298 108.800 -1.177 0.000 2.651 78 G HA2 0.468 4.429 3.960 0.001 0.000 0.260 78 G HA3 0.468 4.429 3.960 0.001 0.000 0.260 78 G C 0.286 175.055 174.900 -0.217 0.000 1.216 78 G CA 0.242 44.990 45.100 -0.586 0.000 0.913 78 G HN 0.586 nan 8.290 nan 0.000 0.535 79 E N -1.573 118.596 120.200 -0.051 0.000 2.791 79 E HA -0.179 4.171 4.350 0.001 0.000 0.271 79 E C -0.045 176.556 176.600 0.002 0.000 1.044 79 E CA 1.129 57.536 56.400 0.012 0.000 0.814 79 E CB -1.281 28.451 29.700 0.055 0.000 1.400 79 E HN 0.452 nan 8.360 nan 0.000 0.423 80 N N -1.001 117.698 118.700 -0.002 0.000 2.607 80 N HA 0.500 5.240 4.740 0.001 0.000 0.271 80 N C 0.389 175.967 175.510 0.113 0.000 1.142 80 N CA 0.476 53.556 53.050 0.050 0.000 0.810 80 N CB 0.925 39.432 38.487 0.034 0.000 1.306 80 N HN 0.045 nan 8.380 nan 0.000 0.536 81 A N 2.422 125.293 122.820 0.085 0.000 1.969 81 A HA -0.120 4.200 4.320 0.001 0.000 0.218 81 A C 1.796 179.431 177.584 0.085 0.000 1.169 81 A CA 1.538 53.624 52.037 0.081 0.000 0.635 81 A CB -0.252 18.778 19.000 0.051 0.000 0.810 81 A HN 0.682 nan 8.150 nan 0.000 0.445 82 E N -0.498 119.754 120.200 0.086 0.000 2.077 82 E HA -0.192 4.158 4.350 0.001 0.000 0.193 82 E C 1.608 178.254 176.600 0.077 0.000 0.989 82 E CA 1.525 57.966 56.400 0.068 0.000 0.800 82 E CB -0.514 29.225 29.700 0.064 0.000 0.746 82 E HN 0.561 nan 8.360 nan 0.000 0.452 83 F N 1.526 121.481 119.950 0.009 0.000 2.065 83 F HA -0.235 4.293 4.527 0.001 0.000 0.298 83 F C 2.253 178.085 175.800 0.055 0.000 1.112 83 F CA 2.416 60.424 58.000 0.012 0.000 1.212 83 F CB -0.465 38.515 39.000 -0.033 0.000 0.975 83 F HN 0.177 nan 8.300 nan 0.000 0.476 84 E N 0.203 120.484 120.200 0.135 0.000 2.058 84 E HA -0.304 4.046 4.350 0.001 0.000 0.194 84 E C 2.536 179.124 176.600 -0.020 0.000 0.997 84 E CA 1.454 57.906 56.400 0.086 0.000 0.801 84 E CB -0.377 29.412 29.700 0.149 0.000 0.746 84 E HN 0.472 nan 8.360 nan 0.000 0.450 85 R N 0.125 120.613 120.500 -0.021 0.000 2.083 85 R HA -0.198 4.142 4.340 0.001 0.000 0.237 85 R C 2.447 178.699 176.300 -0.081 0.000 1.137 85 R CA 2.076 58.150 56.100 -0.044 0.000 0.951 85 R CB -0.091 30.194 30.300 -0.024 0.000 0.851 85 R HN 0.311 nan 8.270 nan 0.000 0.434 86 Q N -0.997 118.740 119.800 -0.106 0.000 2.079 86 Q HA -0.224 4.116 4.340 0.001 0.000 0.200 86 Q C 1.913 177.837 176.000 -0.127 0.000 0.974 86 Q CA 1.722 57.457 55.803 -0.112 0.000 0.840 86 Q CB -0.258 28.413 28.738 -0.110 0.000 0.898 86 Q HN 0.423 nan 8.270 nan 0.000 0.430 87 Y N 1.369 121.449 120.300 -0.367 0.000 2.145 87 Y HA -0.183 4.368 4.550 0.001 0.000 0.286 87 Y C 1.821 177.675 175.900 -0.078 0.000 1.145 87 Y CA 1.295 59.217 58.100 -0.296 0.000 1.148 87 Y CB -0.281 37.849 38.460 -0.551 0.000 0.981 87 Y HN -0.005 nan 8.280 nan 0.000 0.507 88 L N -0.258 120.829 121.223 -0.226 0.000 2.191 88 L HA -0.168 4.172 4.340 0.001 0.000 0.212 88 L C 2.503 179.192 176.870 -0.302 0.000 1.103 88 L CA 1.080 55.714 54.840 -0.343 0.000 0.769 88 L CB -0.803 41.131 42.059 -0.209 0.000 0.908 88 L HN 0.356 nan 8.230 nan 0.000 0.438 89 A N -0.537 122.172 122.820 -0.185 0.000 2.208 89 A HA 0.253 4.574 4.320 0.001 0.000 0.209 89 A C 1.724 179.249 177.584 -0.098 0.000 1.161 89 A CA 0.765 52.724 52.037 -0.130 0.000 0.782 89 A CB -0.328 18.618 19.000 -0.089 0.000 0.816 89 A HN 0.508 nan 8.150 nan 0.000 0.477 90 G N -0.822 107.918 108.800 -0.100 0.000 2.137 90 G HA2 -0.204 3.757 3.960 0.001 0.000 0.237 90 G HA3 -0.204 3.757 3.960 0.001 0.000 0.237 90 G C 0.417 175.295 174.900 -0.037 0.000 1.002 90 G CA 0.498 45.570 45.100 -0.048 0.000 0.702 90 G HN 0.405 nan 8.290 nan 0.000 0.515 91 E N -1.388 118.785 120.200 -0.045 0.000 2.472 91 E HA 0.286 4.637 4.350 0.001 0.000 0.196 91 E C 0.503 177.095 176.600 -0.014 0.000 1.033 91 E CA 0.137 56.519 56.400 -0.029 0.000 0.886 91 E CB 0.626 30.305 29.700 -0.035 0.000 0.944 91 E HN 0.515 nan 8.360 nan 0.000 0.492 92 L N 0.937 122.158 121.223 -0.003 0.000 2.436 92 L HA 0.324 4.665 4.340 0.001 0.000 0.268 92 L C -0.727 176.208 176.870 0.109 0.000 0.974 92 L CA -0.550 54.307 54.840 0.029 0.000 0.826 92 L CB 2.144 44.182 42.059 -0.035 0.000 1.291 92 L HN -0.236 nan 8.230 nan 0.000 0.406 93 E N 3.307 123.564 120.200 0.094 0.000 2.249 93 E HA 0.644 4.994 4.350 0.001 0.000 0.280 93 E C -1.674 175.002 176.600 0.126 0.000 1.016 93 E CA -0.546 55.920 56.400 0.111 0.000 0.830 93 E CB 1.344 31.079 29.700 0.058 0.000 1.081 93 E HN 0.509 nan 8.360 nan 0.000 0.395 94 V N 4.361 124.358 119.914 0.138 0.000 2.612 94 V HA 0.207 4.327 4.120 0.001 0.000 0.301 94 V C -0.999 175.118 176.094 0.039 0.000 1.059 94 V CA -0.821 61.525 62.300 0.078 0.000 0.886 94 V CB 1.865 33.700 31.823 0.021 0.000 1.007 94 V HN 0.719 nan 8.190 nan 0.000 0.426 95 E N 4.930 125.140 120.200 0.016 0.000 2.073 95 E HA 0.489 4.839 4.350 0.001 0.000 0.269 95 E C -0.991 175.594 176.600 -0.026 0.000 0.917 95 E CA -0.478 55.922 56.400 0.000 0.000 0.757 95 E CB 1.717 31.415 29.700 -0.003 0.000 1.111 95 E HN 0.534 nan 8.360 nan 0.000 0.410 96 L N 3.284 124.492 121.223 -0.024 0.000 2.361 96 L HA 0.248 4.589 4.340 0.001 0.000 0.278 96 L C 0.050 176.874 176.870 -0.075 0.000 1.113 96 L CA 0.105 54.914 54.840 -0.051 0.000 0.849 96 L CB 0.515 42.567 42.059 -0.012 0.000 1.155 96 L HN 0.443 nan 8.230 nan 0.000 0.452 97 T N 3.571 118.068 114.554 -0.094 0.000 2.861 97 T HA 0.383 4.733 4.350 0.001 0.000 0.287 97 T C -2.549 172.077 174.700 -0.124 0.000 1.003 97 T CA -1.588 60.455 62.100 -0.095 0.000 0.977 97 T CB 2.029 70.859 68.868 -0.063 0.000 0.996 97 T HN 0.226 nan 8.240 nan 0.000 0.448 98 P HA 0.077 nan 4.420 nan 0.000 0.266 98 P C 0.797 177.989 177.300 -0.180 0.000 1.195 98 P CA 0.021 63.017 63.100 -0.174 0.000 0.768 98 P CB 0.636 32.242 31.700 -0.157 0.000 0.838 99 Q N 2.539 122.199 119.800 -0.233 0.000 2.096 99 Q HA -0.164 4.176 4.340 0.001 0.000 0.204 99 Q C 2.073 177.727 176.000 -0.576 0.000 0.982 99 Q CA 2.256 57.905 55.803 -0.257 0.000 0.850 99 Q CB -0.769 27.868 28.738 -0.168 0.000 0.901 99 Q HN 0.700 nan 8.270 nan 0.000 0.422 100 G N -0.714 107.405 108.800 -1.136 0.000 2.408 100 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 100 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 100 G C 1.339 176.103 174.900 -0.227 0.000 1.150 100 G CA 1.193 45.735 45.100 -0.930 0.000 0.776 100 G HN 0.352 nan 8.290 nan 0.000 0.542 101 T N 1.165 115.651 114.554 -0.114 0.000 2.746 101 T HA -0.129 4.221 4.350 0.001 0.000 0.267 101 T C 2.245 177.001 174.700 0.093 0.000 1.039 101 T CA 1.179 63.319 62.100 0.068 0.000 1.142 101 T CB -0.251 68.644 68.868 0.046 0.000 0.866 101 T HN 0.128 nan 8.240 nan 0.000 0.444 102 L N 1.532 122.779 121.223 0.041 0.000 2.012 102 L HA -0.037 4.304 4.340 0.001 0.000 0.210 102 L C 2.616 179.614 176.870 0.214 0.000 1.073 102 L CA 2.080 56.986 54.840 0.110 0.000 0.748 102 L CB -1.086 41.018 42.059 0.075 0.000 0.891 102 L HN 0.236 nan 8.230 nan 0.000 0.431 103 A N -1.070 121.885 122.820 0.224 0.000 1.902 103 A HA -0.237 4.083 4.320 0.001 0.000 0.217 103 A C 2.270 179.859 177.584 0.008 0.000 1.181 103 A CA 1.760 53.865 52.037 0.113 0.000 0.623 103 A CB -0.680 18.249 19.000 -0.117 0.000 0.818 103 A HN 0.531 nan 8.150 nan 0.000 0.443 104 E N -0.098 120.086 120.200 -0.027 0.000 2.152 104 E HA -0.073 4.277 4.350 0.001 0.000 0.192 104 E C 2.146 178.680 176.600 -0.109 0.000 0.983 104 E CA 1.040 57.327 56.400 -0.189 0.000 0.818 104 E CB -0.186 29.279 29.700 -0.391 0.000 0.758 104 E HN 0.583 nan 8.360 nan 0.000 0.467 105 R N -0.255 120.344 120.500 0.164 0.000 2.092 105 R HA -0.014 4.327 4.340 0.001 0.000 0.231 105 R C 2.394 178.771 176.300 0.128 0.000 1.119 105 R CA 1.448 57.708 56.100 0.267 0.000 0.970 105 R CB -0.320 30.113 30.300 0.221 0.000 0.864 105 R HN 0.258 nan 8.270 nan 0.000 0.440 106 I N 0.270 120.896 120.570 0.094 0.000 2.179 106 I HA -0.291 3.880 4.170 0.001 0.000 0.242 106 I C 2.767 178.893 176.117 0.015 0.000 1.088 106 I CA 1.190 62.530 61.300 0.067 0.000 1.357 106 I CB -0.281 37.785 38.000 0.109 0.000 1.051 106 I HN 0.147 nan 8.210 nan 0.000 0.409 107 R N 1.326 121.810 120.500 -0.027 0.000 2.083 107 R HA -0.229 4.112 4.340 0.001 0.000 0.237 107 R C 2.350 178.615 176.300 -0.058 0.000 1.137 107 R CA 1.843 57.898 56.100 -0.074 0.000 0.951 107 R CB -0.325 29.901 30.300 -0.123 0.000 0.851 107 R HN 0.371 nan 8.270 nan 0.000 0.434 108 A N 0.197 122.988 122.820 -0.048 0.000 1.940 108 A HA -0.091 4.230 4.320 0.001 0.000 0.219 108 A C 2.349 179.954 177.584 0.035 0.000 1.176 108 A CA 1.726 53.766 52.037 0.003 0.000 0.631 108 A CB -1.167 17.895 19.000 0.104 0.000 0.814 108 A HN 0.608 nan 8.150 nan 0.000 0.446 109 G N -0.966 107.860 108.800 0.042 0.000 2.443 109 G HA2 0.097 4.058 3.960 0.001 0.000 0.219 109 G HA3 0.097 4.058 3.960 0.001 0.000 0.219 109 G C 1.306 176.225 174.900 0.031 0.000 1.131 109 G CA 1.124 46.249 45.100 0.041 0.000 0.775 109 G HN 0.726 nan 8.290 nan 0.000 0.547 110 G N -0.135 108.672 108.800 0.012 0.000 2.777 110 G HA2 0.326 4.287 3.960 0.001 0.000 0.211 110 G HA3 0.326 4.287 3.960 0.001 0.000 0.211 110 G C 1.281 176.206 174.900 0.042 0.000 1.149 110 G CA 0.996 46.105 45.100 0.014 0.000 0.785 110 G HN 0.572 nan 8.290 nan 0.000 0.536 111 A N -0.467 122.369 122.820 0.026 0.000 2.470 111 A HA 0.535 4.856 4.320 0.001 0.000 0.251 111 A C 1.725 179.330 177.584 0.034 0.000 1.245 111 A CA 0.944 52.999 52.037 0.031 0.000 0.932 111 A CB -0.181 18.818 19.000 -0.001 0.000 1.037 111 A HN 1.367 nan 8.150 nan 0.000 0.522 112 G N -0.892 107.931 108.800 0.039 0.000 2.160 112 G HA2 -0.184 3.777 3.960 0.001 0.000 0.251 112 G HA3 -0.184 3.777 3.960 0.001 0.000 0.251 112 G C 0.035 174.956 174.900 0.036 0.000 1.008 112 G CA 0.351 45.473 45.100 0.037 0.000 0.724 112 G HN 0.890 nan 8.290 nan 0.000 0.514 113 V N 1.612 121.551 119.914 0.041 0.000 2.334 113 V HA 0.377 4.497 4.120 0.001 0.000 0.281 113 V C -0.298 175.840 176.094 0.075 0.000 1.016 113 V CA -0.706 61.627 62.300 0.056 0.000 0.832 113 V CB 1.772 33.630 31.823 0.059 0.000 0.999 113 V HN 0.159 nan 8.190 nan 0.000 0.439 114 P HA 0.167 nan 4.420 nan 0.000 0.227 114 P C 0.193 177.511 177.300 0.030 0.000 1.161 114 P CA 0.702 63.827 63.100 0.041 0.000 0.788 114 P CB 0.820 32.532 31.700 0.020 0.000 0.822 115 A N -0.649 122.194 122.820 0.038 0.000 2.599 115 A HA 0.632 4.952 4.320 0.001 0.000 0.294 115 A C -1.466 176.113 177.584 -0.009 0.000 1.055 115 A CA -0.658 51.337 52.037 -0.070 0.000 0.683 115 A CB 0.513 19.410 19.000 -0.171 0.000 1.278 115 A HN 0.093 nan 8.150 nan 0.000 0.412 116 F N -1.260 118.585 119.950 -0.176 0.000 2.685 116 F HA 0.860 5.387 4.527 0.001 0.000 0.315 116 F C -1.614 174.021 175.800 -0.275 0.000 1.126 116 F CA -1.388 56.513 58.000 -0.166 0.000 0.950 116 F CB 0.855 39.809 39.000 -0.076 0.000 1.360 116 F HN 0.496 nan 8.300 nan 0.000 0.469 117 Y N 0.163 120.491 120.300 0.046 0.000 2.361 117 Y HA 0.638 5.188 4.550 0.001 0.000 0.332 117 Y C 0.344 176.376 175.900 0.219 0.000 1.101 117 Y CA -0.518 57.597 58.100 0.026 0.000 1.137 117 Y CB 2.118 40.533 38.460 -0.075 0.000 1.207 117 Y HN 0.889 nan 8.280 nan 0.000 0.463 118 T N -0.055 114.777 114.554 0.463 0.000 2.923 118 T HA 0.181 4.531 4.350 0.001 0.000 0.311 118 T C 0.523 175.524 174.700 0.502 0.000 1.183 118 T CA -0.401 62.002 62.100 0.505 0.000 1.020 118 T CB 1.599 70.705 68.868 0.397 0.000 1.165 118 T HN 0.619 nan 8.240 nan 0.000 0.482 119 S N 1.813 117.750 115.700 0.395 0.000 2.436 119 S HA 0.073 4.544 4.470 0.001 0.000 0.228 119 S C 0.877 175.556 174.600 0.131 0.000 1.014 119 S CA 0.820 59.065 58.200 0.074 0.000 0.950 119 S CB -0.325 62.851 63.200 -0.040 0.000 0.784 119 S HN 0.839 nan 8.310 nan 0.000 0.504 120 T N 1.873 116.518 114.554 0.153 0.000 2.829 120 T HA 0.431 4.782 4.350 0.001 0.000 0.293 120 T C 1.199 175.946 174.700 0.079 0.000 0.970 120 T CA 0.709 62.869 62.100 0.100 0.000 1.168 120 T CB 0.422 69.340 68.868 0.084 0.000 0.911 120 T HN 0.670 nan 8.240 nan 0.000 0.535 121 G N 2.839 111.665 108.800 0.043 0.000 2.217 121 G HA2 -0.282 3.678 3.960 0.001 0.000 0.246 121 G HA3 -0.282 3.678 3.960 0.001 0.000 0.246 121 G C 0.076 175.005 174.900 0.050 0.000 0.990 121 G CA -0.026 45.082 45.100 0.013 0.000 0.627 121 G HN 0.837 nan 8.290 nan 0.000 0.522 122 Y N 1.532 121.838 120.300 0.011 0.000 2.712 122 Y HA 0.328 4.878 4.550 0.001 0.000 0.333 122 Y C 1.544 177.444 175.900 0.001 0.000 1.225 122 Y CA 1.382 59.487 58.100 0.009 0.000 1.499 122 Y CB 0.605 39.063 38.460 -0.004 0.000 1.288 122 Y HN 1.533 nan 8.280 nan 0.000 0.575 123 G N 3.191 111.416 108.800 -0.958 0.000 2.162 123 G HA2 -0.272 3.689 3.960 0.001 0.000 0.260 123 G HA3 -0.272 3.689 3.960 0.001 0.000 0.260 123 G C 0.179 174.918 174.900 -0.267 0.000 0.976 123 G CA 0.646 45.306 45.100 -0.733 0.000 0.655 123 G HN 1.241 nan 8.290 nan 0.000 0.533 124 T N -2.966 111.500 114.554 -0.148 0.000 2.883 124 T HA 0.701 5.051 4.350 0.001 0.000 0.284 124 T C 1.542 176.255 174.700 0.021 0.000 1.041 124 T CA -0.184 61.913 62.100 -0.005 0.000 1.007 124 T CB 1.309 70.196 68.868 0.031 0.000 1.220 124 T HN 0.242 nan 8.240 nan 0.000 0.552 125 L N 0.747 122.040 121.223 0.117 0.000 2.261 125 L HA -0.089 4.252 4.340 0.001 0.000 0.216 125 L C 2.743 179.653 176.870 0.067 0.000 1.114 125 L CA 0.732 55.643 54.840 0.119 0.000 0.777 125 L CB -0.689 41.511 42.059 0.235 0.000 0.910 125 L HN 0.566 nan 8.230 nan 0.000 0.440 126 V N -0.489 119.441 119.914 0.027 0.000 2.295 126 V HA -0.320 3.800 4.120 0.001 0.000 0.246 126 V C 2.467 178.563 176.094 0.003 0.000 1.049 126 V CA 2.019 64.314 62.300 -0.008 0.000 1.024 126 V CB -0.547 31.244 31.823 -0.052 0.000 0.648 126 V HN 0.563 nan 8.190 nan 0.000 0.447 127 Q N 0.061 119.862 119.800 0.002 0.000 2.083 127 Q HA -0.217 4.123 4.340 0.001 0.000 0.198 127 Q C 2.196 178.200 176.000 0.007 0.000 0.969 127 Q CA 1.883 57.694 55.803 0.013 0.000 0.838 127 Q CB -0.018 28.717 28.738 -0.004 0.000 0.900 127 Q HN 0.748 nan 8.270 nan 0.000 0.436 128 E N -0.264 119.934 120.200 -0.003 0.000 2.152 128 E HA 0.048 4.398 4.350 0.001 0.000 0.192 128 E C 0.907 177.513 176.600 0.011 0.000 0.983 128 E CA 0.417 56.816 56.400 -0.000 0.000 0.818 128 E CB -0.053 29.645 29.700 -0.003 0.000 0.758 128 E HN 0.529 nan 8.360 nan 0.000 0.467 129 G N -0.635 108.176 108.800 0.019 0.000 2.782 129 G HA2 -0.106 3.854 3.960 0.001 0.000 0.228 129 G HA3 -0.106 3.854 3.960 0.001 0.000 0.228 129 G C 0.668 175.582 174.900 0.023 0.000 1.372 129 G CA -0.363 44.749 45.100 0.020 0.000 0.862 129 G HN 0.764 nan 8.290 nan 0.000 0.547 130 G N -2.188 106.622 108.800 0.016 0.000 2.175 130 G HA2 0.028 3.989 3.960 0.001 0.000 0.244 130 G HA3 0.028 3.989 3.960 0.001 0.000 0.244 130 G C 0.650 175.559 174.900 0.015 0.000 0.982 130 G CA 1.076 46.184 45.100 0.012 0.000 0.641 130 G HN 1.989 nan 8.290 nan 0.000 0.527 131 S N 2.058 117.777 115.700 0.031 0.000 2.580 131 S HA 0.517 4.987 4.470 0.001 0.000 0.274 131 S C -2.162 172.439 174.600 0.002 0.000 1.329 131 S CA -0.710 57.515 58.200 0.043 0.000 1.036 131 S CB 1.394 64.651 63.200 0.094 0.000 0.919 131 S HN 0.191 nan 8.310 nan 0.000 0.515 132 P HA 0.192 nan 4.420 nan 0.000 0.266 132 P C 0.111 177.380 177.300 -0.052 0.000 1.215 132 P CA 0.210 63.205 63.100 -0.176 0.000 0.763 132 P CB 0.235 31.651 31.700 -0.472 0.000 0.806 133 I N 2.177 122.720 120.570 -0.045 0.000 2.867 133 I HA 0.054 4.224 4.170 0.001 0.000 0.265 133 I C 1.145 177.314 176.117 0.086 0.000 1.162 133 I CA 0.873 62.205 61.300 0.054 0.000 1.471 133 I CB 0.179 38.192 38.000 0.022 0.000 1.123 133 I HN 0.269 nan 8.210 nan 0.000 0.440 134 K N -0.018 120.326 120.400 -0.095 0.000 2.525 134 K HA 0.365 4.686 4.320 0.001 0.000 0.254 134 K C -1.655 174.760 176.600 -0.307 0.000 0.934 134 K CA -0.588 55.625 56.287 -0.124 0.000 0.802 134 K CB 1.907 34.382 32.500 -0.043 0.000 1.295 134 K HN -0.251 nan 8.250 nan 0.000 0.433 135 Y N 0.941 121.124 120.300 -0.195 0.000 2.432 135 Y HA 0.319 4.869 4.550 0.001 0.000 0.322 135 Y C 0.913 176.737 175.900 -0.126 0.000 1.246 135 Y CA -0.449 57.541 58.100 -0.183 0.000 1.268 135 Y CB 0.942 39.236 38.460 -0.277 0.000 1.276 135 Y HN 0.522 nan 8.280 nan 0.000 0.499 136 N N 0.401 119.159 118.700 0.097 0.000 2.458 136 N HA 0.102 4.842 4.740 0.001 0.000 0.271 136 N C 0.809 176.323 175.510 0.005 0.000 1.210 136 N CA -0.424 52.645 53.050 0.030 0.000 0.978 136 N CB 1.159 39.657 38.487 0.019 0.000 1.206 136 N HN 0.484 nan 8.380 nan 0.000 0.536 137 K N 0.700 121.088 120.400 -0.019 0.000 2.209 137 K HA -0.119 4.202 4.320 0.001 0.000 0.204 137 K C 0.669 177.238 176.600 -0.053 0.000 1.048 137 K CA 1.361 57.623 56.287 -0.042 0.000 0.940 137 K CB -0.145 32.334 32.500 -0.035 0.000 0.729 137 K HN 0.578 nan 8.250 nan 0.000 0.451 138 D N -1.789 118.589 120.400 -0.037 0.000 2.349 138 D HA 0.067 4.707 4.640 0.001 0.000 0.224 138 D C 1.077 177.344 176.300 -0.055 0.000 1.029 138 D CA 0.772 54.748 54.000 -0.041 0.000 0.879 138 D CB -0.003 40.783 40.800 -0.024 0.000 0.906 138 D HN 0.293 nan 8.370 nan 0.000 0.528 139 G N 0.241 109.000 108.800 -0.067 0.000 2.194 139 G HA2 -0.285 3.676 3.960 0.001 0.000 0.236 139 G HA3 -0.285 3.676 3.960 0.001 0.000 0.236 139 G C 0.451 175.372 174.900 0.035 0.000 0.987 139 G CA 0.376 45.406 45.100 -0.116 0.000 0.635 139 G HN 0.802 nan 8.290 nan 0.000 0.520 140 S N -0.076 115.663 115.700 0.065 0.000 2.600 140 S HA 0.644 5.114 4.470 0.001 0.000 0.265 140 S C 0.524 175.219 174.600 0.158 0.000 1.325 140 S CA -0.430 57.827 58.200 0.095 0.000 1.002 140 S CB 1.236 64.459 63.200 0.038 0.000 0.921 140 S HN 0.605 nan 8.310 nan 0.000 0.554 141 I N 1.789 122.403 120.570 0.073 0.000 2.371 141 I HA 0.313 4.483 4.170 0.001 0.000 0.290 141 I C 1.145 177.234 176.117 -0.046 0.000 1.028 141 I CA -0.486 60.788 61.300 -0.044 0.000 1.345 141 I CB 1.157 39.112 38.000 -0.076 0.000 1.407 141 I HN 0.915 nan 8.210 nan 0.000 0.501 142 A N 7.529 130.304 122.820 -0.075 0.000 1.924 142 A HA 0.368 4.688 4.320 0.001 0.000 0.211 142 A C 0.843 178.396 177.584 -0.052 0.000 1.198 142 A CA 0.867 52.876 52.037 -0.048 0.000 0.657 142 A CB 0.221 19.199 19.000 -0.036 0.000 0.852 142 A HN 0.625 nan 8.150 nan 0.000 0.454 143 I N -0.693 119.830 120.570 -0.078 0.000 2.569 143 I HA 0.563 4.733 4.170 0.001 0.000 0.290 143 I C -0.382 175.694 176.117 -0.068 0.000 1.088 143 I CA -0.641 60.627 61.300 -0.054 0.000 1.047 143 I CB 2.184 40.164 38.000 -0.033 0.000 1.237 143 I HN 0.184 nan 8.210 nan 0.000 0.421 144 A N 3.822 126.615 122.820 -0.044 0.000 2.337 144 A HA 0.781 5.101 4.320 0.001 0.000 0.331 144 A C 0.028 177.604 177.584 -0.014 0.000 1.137 144 A CA -0.567 51.449 52.037 -0.035 0.000 0.807 144 A CB 1.364 20.348 19.000 -0.027 0.000 1.250 144 A HN 0.761 nan 8.150 nan 0.000 0.468 145 S N 1.239 116.938 115.700 -0.003 0.000 2.572 145 S HA 0.312 4.782 4.470 0.001 0.000 0.279 145 S C -0.128 174.474 174.600 0.003 0.000 1.341 145 S CA -0.119 58.084 58.200 0.005 0.000 1.043 145 S CB 0.213 63.423 63.200 0.016 0.000 0.887 145 S HN 0.592 nan 8.310 nan 0.000 0.516 146 K N 2.090 122.490 120.400 0.001 0.000 2.144 146 K HA 0.457 4.778 4.320 0.001 0.000 0.270 146 K C -2.471 174.130 176.600 0.002 0.000 1.005 146 K CA -1.983 54.305 56.287 0.000 0.000 0.932 146 K CB 0.333 32.832 32.500 -0.003 0.000 1.021 146 K HN 0.447 nan 8.250 nan 0.000 0.462 147 P HA 0.087 nan 4.420 nan 0.000 0.271 147 P C -0.884 176.421 177.300 0.009 0.000 1.233 147 P CA -0.254 62.852 63.100 0.010 0.000 0.789 147 P CB 0.596 32.305 31.700 0.014 0.000 0.951 148 R N 1.171 121.681 120.500 0.018 0.000 2.532 148 R HA 0.331 4.671 4.340 0.001 0.000 0.295 148 R C 0.104 176.438 176.300 0.057 0.000 0.968 148 R CA -0.717 55.395 56.100 0.020 0.000 0.916 148 R CB 0.663 30.973 30.300 0.017 0.000 1.124 148 R HN 0.540 nan 8.270 nan 0.000 0.463 149 E N 1.335 121.571 120.200 0.060 0.000 2.392 149 E HA 0.124 4.474 4.350 0.001 0.000 0.264 149 E C 0.096 176.813 176.600 0.195 0.000 1.024 149 E CA -0.206 56.260 56.400 0.110 0.000 0.903 149 E CB 0.857 30.622 29.700 0.109 0.000 0.963 149 E HN 0.323 nan 8.360 nan 0.000 0.432 150 V N 0.917 120.954 119.914 0.204 0.000 2.630 150 V HA 0.726 4.846 4.120 0.001 0.000 0.305 150 V C -0.178 176.052 176.094 0.228 0.000 1.046 150 V CA -0.943 61.511 62.300 0.256 0.000 0.934 150 V CB 1.639 33.596 31.823 0.223 0.000 1.003 150 V HN 0.712 nan 8.190 nan 0.000 0.451 151 R N 1.412 122.041 120.500 0.215 0.000 2.594 151 R HA 0.443 4.783 4.340 0.001 0.000 0.265 151 R C -1.207 175.055 176.300 -0.064 0.000 1.070 151 R CA -0.483 55.602 56.100 -0.025 0.000 0.909 151 R CB 2.362 32.513 30.300 -0.249 0.000 1.243 151 R HN 1.019 nan 8.270 nan 0.000 0.455 152 E N 3.586 123.638 120.200 -0.245 0.000 2.197 152 E HA 0.340 4.691 4.350 0.001 0.000 0.281 152 E C -1.501 174.806 176.600 -0.489 0.000 0.995 152 E CA -0.396 55.833 56.400 -0.285 0.000 0.808 152 E CB 0.743 30.227 29.700 -0.360 0.000 1.093 152 E HN 0.346 nan 8.360 nan 0.000 0.394 153 F N 3.078 123.022 119.950 -0.010 0.000 2.547 153 F HA 0.289 4.817 4.527 0.001 0.000 0.316 153 F C 0.173 175.980 175.800 0.011 0.000 1.121 153 F CA -1.058 56.895 58.000 -0.079 0.000 0.911 153 F CB 1.709 40.535 39.000 -0.291 0.000 1.179 153 F HN 0.498 nan 8.300 nan 0.000 0.443 154 N N 1.931 120.705 118.700 0.124 0.000 2.716 154 N HA -0.214 4.526 4.740 0.001 0.000 0.250 154 N C 1.001 176.535 175.510 0.039 0.000 1.033 154 N CA 1.229 54.324 53.050 0.075 0.000 0.727 154 N CB -1.154 37.390 38.487 0.096 0.000 0.950 154 N HN 1.211 nan 8.380 nan 0.000 0.541 155 G N -0.746 108.037 108.800 -0.029 0.000 2.153 155 G HA2 -0.352 3.608 3.960 0.001 0.000 0.252 155 G HA3 -0.352 3.608 3.960 0.001 0.000 0.252 155 G C -0.211 174.601 174.900 -0.147 0.000 0.994 155 G CA 0.945 45.991 45.100 -0.091 0.000 0.698 155 G HN 0.758 nan 8.290 nan 0.000 0.521 156 Q N -0.456 119.266 119.800 -0.130 0.000 2.423 156 Q HA 0.544 4.885 4.340 0.001 0.000 0.278 156 Q C -0.846 174.887 176.000 -0.445 0.000 1.097 156 Q CA -0.976 54.665 55.803 -0.270 0.000 0.809 156 Q CB 1.372 30.003 28.738 -0.178 0.000 1.391 156 Q HN 0.419 nan 8.270 nan 0.000 0.428 157 H N 2.216 120.947 119.070 -0.565 0.000 2.467 157 H HA 0.423 4.979 4.556 0.001 0.000 0.331 157 H C -1.001 173.804 175.328 -0.872 0.000 1.120 157 H CA 0.155 55.797 56.048 -0.677 0.000 1.270 157 H CB 0.609 29.628 29.762 -1.239 0.000 1.466 157 H HN 0.435 nan 8.280 nan 0.000 0.504 158 F N 1.515 121.465 119.950 -0.001 0.000 2.603 158 F HA 0.411 4.938 4.527 0.001 0.000 0.317 158 F C 0.353 176.338 175.800 0.308 0.000 1.066 158 F CA -1.067 57.040 58.000 0.178 0.000 0.941 158 F CB 1.691 40.850 39.000 0.266 0.000 1.291 158 F HN 0.346 nan 8.300 nan 0.000 0.472 159 I N 0.516 121.388 120.570 0.503 0.000 2.603 159 I HA 0.672 4.843 4.170 0.001 0.000 0.300 159 I C -1.485 174.750 176.117 0.198 0.000 1.017 159 I CA -1.217 60.300 61.300 0.361 0.000 1.098 159 I CB 2.027 40.161 38.000 0.225 0.000 1.279 159 I HN 0.441 nan 8.210 nan 0.000 0.437 160 L N 4.617 125.824 121.223 -0.028 0.000 2.281 160 L HA 0.450 4.790 4.340 0.001 0.000 0.285 160 L C -0.304 176.329 176.870 -0.396 0.000 1.074 160 L CA 0.661 55.209 54.840 -0.486 0.000 0.817 160 L CB 0.263 42.047 42.059 -0.457 0.000 1.168 160 L HN 0.602 nan 8.230 nan 0.000 0.434 161 E N 4.333 124.144 120.200 -0.648 0.000 2.256 161 E HA 0.416 4.766 4.350 0.001 0.000 0.267 161 E C -1.016 175.239 176.600 -0.574 0.000 0.892 161 E CA -0.608 55.448 56.400 -0.573 0.000 0.775 161 E CB 1.959 31.270 29.700 -0.649 0.000 1.207 161 E HN 0.588 nan 8.360 nan 0.000 0.420 162 E N 0.454 120.494 120.200 -0.267 0.000 2.212 162 E HA 0.555 4.906 4.350 0.001 0.000 0.270 162 E C -0.563 176.037 176.600 0.000 0.000 0.956 162 E CA -0.912 55.411 56.400 -0.127 0.000 0.825 162 E CB 1.838 31.490 29.700 -0.081 0.000 1.167 162 E HN 0.534 nan 8.360 nan 0.000 0.400 163 A N 2.393 125.249 122.820 0.059 0.000 2.520 163 A HA 0.181 4.502 4.320 0.001 0.000 0.235 163 A C -0.116 177.506 177.584 0.064 0.000 1.065 163 A CA 0.278 52.376 52.037 0.101 0.000 0.764 163 A CB 0.003 19.053 19.000 0.083 0.000 1.002 163 A HN 0.527 nan 8.150 nan 0.000 0.502 164 I N 1.791 122.404 120.570 0.071 0.000 2.378 164 I HA 0.413 4.584 4.170 0.001 0.000 0.291 164 I C 0.436 176.581 176.117 0.047 0.000 0.992 164 I CA -0.169 61.162 61.300 0.051 0.000 1.154 164 I CB 1.503 39.536 38.000 0.054 0.000 1.315 164 I HN 0.719 nan 8.210 nan 0.000 0.448 165 R N 3.281 123.805 120.500 0.039 0.000 2.854 165 R HA 0.736 5.076 4.340 0.001 0.000 0.271 165 R C -0.385 175.938 176.300 0.039 0.000 0.994 165 R CA -0.889 55.233 56.100 0.037 0.000 0.945 165 R CB 2.370 32.689 30.300 0.031 0.000 1.194 165 R HN 0.752 nan 8.270 nan 0.000 0.476 166 G N -0.458 108.367 108.800 0.042 0.000 2.511 166 G HA2 0.168 4.128 3.960 0.001 0.000 0.318 166 G HA3 0.168 4.128 3.960 0.001 0.000 0.318 166 G C -0.149 174.772 174.900 0.036 0.000 1.210 166 G CA -0.490 44.643 45.100 0.055 0.000 0.969 166 G HN 0.536 nan 8.290 nan 0.000 0.484 167 D N -0.518 119.924 120.400 0.068 0.000 2.144 167 D HA -0.001 4.639 4.640 0.001 0.000 0.200 167 D C -0.080 176.115 176.300 -0.176 0.000 0.978 167 D CA 1.431 55.440 54.000 0.014 0.000 0.833 167 D CB 0.142 41.052 40.800 0.183 0.000 0.961 167 D HN 0.186 nan 8.370 nan 0.000 0.470 168 F N -0.669 119.302 119.950 0.036 0.000 2.599 168 F HA 0.554 5.081 4.527 0.001 0.000 0.311 168 F C -0.341 175.482 175.800 0.038 0.000 1.076 168 F CA -1.188 56.837 58.000 0.041 0.000 0.937 168 F CB 1.968 40.981 39.000 0.022 0.000 1.282 168 F HN -0.293 nan 8.300 nan 0.000 0.460 169 A N 2.588 125.542 122.820 0.223 0.000 2.355 169 A HA 0.854 5.174 4.320 0.001 0.000 0.317 169 A C -1.585 176.083 177.584 0.140 0.000 1.094 169 A CA -0.623 51.501 52.037 0.145 0.000 0.764 169 A CB 1.006 20.063 19.000 0.095 0.000 1.230 169 A HN 0.736 nan 8.150 nan 0.000 0.448 170 L N 3.141 124.425 121.223 0.102 0.000 2.295 170 L HA 0.534 4.875 4.340 0.001 0.000 0.281 170 L C -0.935 175.985 176.870 0.083 0.000 1.018 170 L CA -0.698 54.188 54.840 0.076 0.000 0.841 170 L CB 1.282 43.364 42.059 0.039 0.000 1.218 170 L HN 0.415 nan 8.230 nan 0.000 0.424 171 V N 2.804 122.777 119.914 0.099 0.000 2.604 171 V HA 0.410 4.531 4.120 0.001 0.000 0.305 171 V C -0.146 176.042 176.094 0.156 0.000 1.043 171 V CA -0.828 61.555 62.300 0.140 0.000 0.888 171 V CB 2.336 34.252 31.823 0.155 0.000 0.995 171 V HN 0.552 nan 8.190 nan 0.000 0.429 172 K N 3.654 124.172 120.400 0.196 0.000 2.185 172 K HA 0.844 5.164 4.320 0.001 0.000 0.269 172 K C -0.456 176.303 176.600 0.266 0.000 0.987 172 K CA 0.096 56.505 56.287 0.204 0.000 0.865 172 K CB 1.403 34.017 32.500 0.191 0.000 1.090 172 K HN 0.905 nan 8.250 nan 0.000 0.450 173 A N 3.233 126.136 122.820 0.137 0.000 2.524 173 A HA 0.528 4.849 4.320 0.001 0.000 0.286 173 A C -0.623 176.999 177.584 0.064 0.000 1.203 173 A CA -0.739 51.292 52.037 -0.011 0.000 0.736 173 A CB 0.125 18.874 19.000 -0.419 0.000 1.322 173 A HN 0.912 nan 8.150 nan 0.000 0.424 174 W N 0.541 121.728 121.300 -0.188 0.000 2.587 174 W HA 0.353 5.013 4.660 0.001 0.000 0.307 174 W C -0.012 176.459 176.519 -0.080 0.000 1.138 174 W CA 1.061 58.334 57.345 -0.120 0.000 1.450 174 W CB 0.002 29.415 29.460 -0.080 0.000 1.149 174 W HN 0.517 nan 8.180 nan 0.000 0.512 175 K N -0.117 120.183 120.400 -0.167 0.000 2.426 175 K HA 0.640 4.961 4.320 0.001 0.000 0.251 175 K C -1.142 175.465 176.600 0.013 0.000 0.941 175 K CA -0.756 55.419 56.287 -0.186 0.000 0.808 175 K CB 2.240 34.537 32.500 -0.338 0.000 1.265 175 K HN -0.118 nan 8.250 nan 0.000 0.432 176 A N 1.653 124.515 122.820 0.069 0.000 2.374 176 A HA 0.475 4.796 4.320 0.001 0.000 0.317 176 A C -1.077 176.569 177.584 0.103 0.000 1.094 176 A CA -0.778 51.350 52.037 0.152 0.000 0.765 176 A CB 0.882 19.944 19.000 0.104 0.000 1.268 176 A HN 0.820 nan 8.150 nan 0.000 0.438 177 D N 0.458 120.923 120.400 0.107 0.000 2.423 177 D HA 0.166 4.806 4.640 0.001 0.000 0.255 177 D C 0.540 176.894 176.300 0.090 0.000 1.174 177 D CA -0.344 53.593 54.000 -0.104 0.000 1.008 177 D CB 0.411 41.043 40.800 -0.280 0.000 1.101 177 D HN 0.489 nan 8.370 nan 0.000 0.516 178 Q N -0.593 119.192 119.800 -0.024 0.000 2.541 178 Q HA 0.017 4.357 4.340 0.001 0.000 0.215 178 Q C 1.307 177.338 176.000 0.051 0.000 0.977 178 Q CA 0.860 56.614 55.803 -0.082 0.000 0.934 178 Q CB -0.046 28.562 28.738 -0.218 0.000 0.988 178 Q HN 0.623 nan 8.270 nan 0.000 0.521 179 A N -0.151 122.750 122.820 0.134 0.000 2.178 179 A HA 0.312 4.632 4.320 0.001 0.000 0.211 179 A C 1.542 179.279 177.584 0.255 0.000 1.157 179 A CA 0.822 52.959 52.037 0.165 0.000 0.780 179 A CB 0.118 19.170 19.000 0.086 0.000 0.828 179 A HN 0.417 nan 8.150 nan 0.000 0.476 180 G N -0.662 108.328 108.800 0.317 0.000 2.159 180 G HA2 -0.204 3.757 3.960 0.001 0.000 0.227 180 G HA3 -0.204 3.757 3.960 0.001 0.000 0.227 180 G C -0.160 174.797 174.900 0.094 0.000 0.986 180 G CA -0.036 45.149 45.100 0.143 0.000 0.651 180 G HN 0.440 nan 8.290 nan 0.000 0.523 181 N N 0.018 118.809 118.700 0.151 0.000 2.508 181 N HA 0.462 5.203 4.740 0.001 0.000 0.264 181 N C -0.084 175.510 175.510 0.140 0.000 1.216 181 N CA 0.335 53.471 53.050 0.144 0.000 0.943 181 N CB 2.011 40.626 38.487 0.214 0.000 1.113 181 N HN 0.161 nan 8.380 nan 0.000 0.447 182 V N 0.516 120.397 119.914 -0.055 0.000 2.876 182 V HA 0.521 4.642 4.120 0.001 0.000 0.312 182 V C 0.139 175.922 176.094 -0.519 0.000 1.085 182 V CA -0.697 61.467 62.300 -0.227 0.000 0.945 182 V CB 2.173 33.857 31.823 -0.232 0.000 1.017 182 V HN 0.890 nan 8.190 nan 0.000 0.428 183 T N 0.383 114.545 114.554 -0.653 0.000 2.916 183 T HA 0.837 5.188 4.350 0.001 0.000 0.292 183 T C -1.092 173.394 174.700 -0.356 0.000 1.055 183 T CA -0.550 61.167 62.100 -0.637 0.000 1.009 183 T CB 1.825 70.194 68.868 -0.831 0.000 1.118 183 T HN 0.189 nan 8.240 nan 0.000 0.497 184 F N -0.106 120.116 119.950 0.453 0.000 2.561 184 F HA 0.681 5.208 4.527 0.001 0.000 0.321 184 F C 0.490 176.433 175.800 0.238 0.000 1.065 184 F CA -1.238 56.944 58.000 0.304 0.000 0.934 184 F CB 2.227 41.311 39.000 0.140 0.000 1.215 184 F HN 0.538 nan 8.300 nan 0.000 0.471 185 R N 2.715 123.300 120.500 0.142 0.000 2.294 185 R HA 0.418 4.759 4.340 0.001 0.000 0.319 185 R C -0.022 176.004 176.300 -0.457 0.000 0.984 185 R CA -0.248 55.644 56.100 -0.348 0.000 0.861 185 R CB 0.656 30.397 30.300 -0.931 0.000 1.104 185 R HN 0.798 nan 8.270 nan 0.000 0.451 186 K N 0.618 120.574 120.400 -0.741 0.000 1.931 186 K HA -0.302 4.018 4.320 0.001 0.000 0.126 186 K C 0.693 176.634 176.600 -1.098 0.000 1.372 186 K CA 1.870 57.276 56.287 -1.468 0.000 0.483 186 K CB -1.392 30.564 32.500 -0.908 0.000 0.562 186 K HN 0.753 nan 8.250 nan 0.000 0.923 187 S N 0.424 115.732 115.700 -0.654 0.000 2.631 187 S HA 0.240 4.710 4.470 0.001 0.000 0.217 187 S C 1.472 175.948 174.600 -0.207 0.000 0.958 187 S CA 0.555 58.568 58.200 -0.312 0.000 0.920 187 S CB 0.455 63.552 63.200 -0.171 0.000 0.776 187 S HN 0.597 nan 8.310 nan 0.000 0.517 188 A N 1.653 124.361 122.820 -0.186 0.000 2.209 188 A HA 0.146 4.466 4.320 0.001 0.000 0.212 188 A C 2.145 179.710 177.584 -0.032 0.000 1.158 188 A CA 0.619 52.622 52.037 -0.056 0.000 0.742 188 A CB -0.557 18.422 19.000 -0.035 0.000 0.790 188 A HN 0.599 nan 8.150 nan 0.000 0.472 189 R N 0.734 121.139 120.500 -0.158 0.000 2.064 189 R HA -0.199 4.142 4.340 0.001 0.000 0.228 189 R C 1.693 177.774 176.300 -0.364 0.000 1.144 189 R CA 1.860 57.720 56.100 -0.401 0.000 0.932 189 R CB -0.472 29.575 30.300 -0.422 0.000 0.833 189 R HN 0.703 nan 8.270 nan 0.000 0.429 190 N N -0.976 117.568 118.700 -0.259 0.000 1.104 190 N HA -0.359 4.381 4.740 0.001 0.000 0.137 190 N C 0.876 176.250 175.510 -0.227 0.000 0.520 190 N CA 2.587 55.531 53.050 -0.176 0.000 0.935 190 N CB -1.531 36.989 38.487 0.054 0.000 1.411 190 N HN 0.241 nan 8.380 nan 0.000 0.508 191 F N 0.133 120.059 119.950 -0.041 0.000 2.615 191 F HA 0.248 4.776 4.527 0.001 0.000 0.297 191 F C 2.184 177.936 175.800 -0.080 0.000 1.124 191 F CA 0.190 58.170 58.000 -0.034 0.000 1.451 191 F CB -0.295 38.721 39.000 0.027 0.000 1.103 191 F HN 0.271 nan 8.300 nan 0.000 0.569 192 N N 0.718 119.435 118.700 0.028 0.000 2.094 192 N HA -0.218 4.523 4.740 0.001 0.000 0.191 192 N C 2.088 177.539 175.510 -0.099 0.000 1.023 192 N CA 1.334 54.388 53.050 0.006 0.000 0.857 192 N CB -0.548 37.977 38.487 0.062 0.000 1.013 192 N HN 0.346 nan 8.380 nan 0.000 0.426 193 L N 1.826 122.812 121.223 -0.396 0.000 1.988 193 L HA -0.052 4.289 4.340 0.001 0.000 0.207 193 L C -0.803 175.969 176.870 -0.164 0.000 1.071 193 L CA 1.498 56.145 54.840 -0.321 0.000 0.744 193 L CB -1.206 40.558 42.059 -0.491 0.000 0.893 193 L HN 0.096 nan 8.230 nan 0.000 0.433 194 P HA -0.187 nan 4.420 nan 0.000 0.217 194 P C 1.809 179.061 177.300 -0.080 0.000 1.150 194 P CA 1.742 64.762 63.100 -0.133 0.000 0.832 194 P CB -0.148 31.482 31.700 -0.116 0.000 0.787 195 M N -1.099 118.499 119.600 -0.003 0.000 2.279 195 M HA -0.136 4.344 4.480 0.001 0.000 0.264 195 M C 2.256 178.554 176.300 -0.004 0.000 1.062 195 M CA 1.202 56.521 55.300 0.032 0.000 1.099 195 M CB -0.985 31.668 32.600 0.088 0.000 1.394 195 M HN 0.011 nan 8.290 nan 0.000 0.426 196 C N 0.887 120.168 119.300 -0.032 0.000 2.449 196 C HA -0.079 4.381 4.460 0.001 0.000 0.283 196 C C 2.063 176.956 174.990 -0.163 0.000 1.453 196 C CA 1.001 59.987 59.018 -0.053 0.000 1.779 196 C CB -1.012 26.732 27.740 0.006 0.000 1.779 196 C HN 0.422 nan 8.230 nan 0.000 0.546 197 K N -0.455 119.795 120.400 -0.249 0.000 2.358 197 K HA 0.262 4.582 4.320 0.001 0.000 0.200 197 K C 1.023 177.582 176.600 -0.069 0.000 1.030 197 K CA 0.517 56.610 56.287 -0.324 0.000 1.097 197 K CB 0.411 32.554 32.500 -0.594 0.000 0.862 197 K HN 0.289 nan 8.250 nan 0.000 0.534 198 A N 0.981 123.785 122.820 -0.027 0.000 2.589 198 A HA 0.570 4.890 4.320 0.001 0.000 0.283 198 A C 0.057 177.664 177.584 0.038 0.000 1.187 198 A CA -0.276 51.769 52.037 0.014 0.000 0.957 198 A CB 0.467 19.474 19.000 0.012 0.000 1.175 198 A HN 0.158 nan 8.150 nan 0.000 0.532 199 A N -0.673 122.179 122.820 0.053 0.000 2.454 199 A HA 0.649 4.969 4.320 0.001 0.000 0.302 199 A C 0.611 178.223 177.584 0.047 0.000 1.079 199 A CA 0.017 52.079 52.037 0.041 0.000 0.731 199 A CB 1.005 20.034 19.000 0.047 0.000 1.299 199 A HN 0.095 nan 8.150 nan 0.000 0.413 200 E N 0.759 120.929 120.200 -0.050 0.000 2.085 200 E HA -0.073 4.277 4.350 0.001 0.000 0.194 200 E C 0.278 176.783 176.600 -0.159 0.000 0.994 200 E CA 2.329 58.661 56.400 -0.114 0.000 0.801 200 E CB 0.042 29.629 29.700 -0.188 0.000 0.743 200 E HN 0.560 nan 8.360 nan 0.000 0.453 201 T N 0.750 115.153 114.554 -0.251 0.000 2.847 201 T HA 0.372 4.723 4.350 0.001 0.000 0.291 201 T C -0.938 173.829 174.700 0.113 0.000 0.998 201 T CA -0.310 61.716 62.100 -0.124 0.000 0.967 201 T CB 1.370 69.897 68.868 -0.568 0.000 0.954 201 T HN 0.198 nan 8.240 nan 0.000 0.441 202 T N 0.516 115.278 114.554 0.347 0.000 2.795 202 T HA 0.697 5.048 4.350 0.001 0.000 0.282 202 T C -0.293 174.470 174.700 0.105 0.000 0.980 202 T CA -0.700 61.464 62.100 0.107 0.000 1.012 202 T CB 0.831 69.625 68.868 -0.123 0.000 0.936 202 T HN 0.276 nan 8.240 nan 0.000 0.457 203 V N 3.936 123.915 119.914 0.107 0.000 2.407 203 V HA 0.533 4.653 4.120 0.001 0.000 0.291 203 V C -0.264 175.859 176.094 0.049 0.000 1.018 203 V CA -0.864 61.477 62.300 0.068 0.000 0.842 203 V CB 1.521 33.383 31.823 0.065 0.000 0.996 203 V HN 0.900 nan 8.190 nan 0.000 0.426 204 V N 4.922 124.851 119.914 0.025 0.000 2.495 204 V HA 0.518 4.639 4.120 0.001 0.000 0.298 204 V C -0.069 176.050 176.094 0.042 0.000 1.031 204 V CA -0.658 61.664 62.300 0.036 0.000 0.871 204 V CB 1.923 33.749 31.823 0.005 0.000 0.988 204 V HN 1.056 nan 8.190 nan 0.000 0.432 205 E N 4.240 124.491 120.200 0.085 0.000 2.179 205 E HA 0.758 5.108 4.350 0.001 0.000 0.275 205 E C -0.873 175.819 176.600 0.153 0.000 0.945 205 E CA -0.775 55.704 56.400 0.131 0.000 0.792 205 E CB 2.298 32.100 29.700 0.171 0.000 1.125 205 E HN 0.498 nan 8.360 nan 0.000 0.397 206 V N -0.180 119.831 119.914 0.161 0.000 3.074 206 V HA 0.355 4.476 4.120 0.001 0.000 0.314 206 V C 0.514 176.709 176.094 0.168 0.000 1.117 206 V CA -0.812 61.559 62.300 0.118 0.000 1.014 206 V CB 1.737 33.594 31.823 0.057 0.000 1.057 206 V HN 0.853 nan 8.190 nan 0.000 0.438 207 E N 0.546 120.772 120.200 0.043 0.000 2.230 207 E HA 0.118 4.469 4.350 0.001 0.000 0.192 207 E C 0.389 177.054 176.600 0.107 0.000 0.987 207 E CA 0.932 57.350 56.400 0.031 0.000 0.841 207 E CB 0.517 30.176 29.700 -0.068 0.000 0.783 207 E HN 0.826 nan 8.360 nan 0.000 0.481 208 E N 0.432 120.659 120.200 0.045 0.000 2.343 208 E HA 0.334 4.684 4.350 0.001 0.000 0.278 208 E C -1.512 175.079 176.600 -0.014 0.000 0.910 208 E CA -0.416 55.987 56.400 0.006 0.000 0.757 208 E CB 1.590 31.255 29.700 -0.058 0.000 1.218 208 E HN -0.070 nan 8.360 nan 0.000 0.435 209 I N 4.349 124.922 120.570 0.006 0.000 2.354 209 I HA 0.364 4.534 4.170 0.001 0.000 0.292 209 I C -0.006 176.063 176.117 -0.079 0.000 0.989 209 I CA -0.898 60.405 61.300 0.005 0.000 1.188 209 I CB 1.473 39.520 38.000 0.077 0.000 1.342 209 I HN 0.335 nan 8.210 nan 0.000 0.457 210 V N 1.665 121.486 119.914 -0.155 0.000 3.019 210 V HA 0.574 4.695 4.120 0.001 0.000 0.317 210 V C -0.409 175.536 176.094 -0.249 0.000 1.094 210 V CA -0.952 61.206 62.300 -0.236 0.000 1.000 210 V CB 1.825 33.429 31.823 -0.365 0.000 1.060 210 V HN 0.469 nan 8.190 nan 0.000 0.443 211 D N 1.329 121.591 120.400 -0.230 0.000 2.399 211 D HA 0.335 4.975 4.640 0.001 0.000 0.241 211 D C 0.424 176.577 176.300 -0.246 0.000 1.133 211 D CA 0.291 54.172 54.000 -0.198 0.000 0.890 211 D CB 0.746 41.452 40.800 -0.156 0.000 1.201 211 D HN 0.603 nan 8.370 nan 0.000 0.432 212 I N 0.995 121.457 120.570 -0.180 0.000 2.845 212 I HA 0.035 4.206 4.170 0.001 0.000 0.296 212 I C 1.724 177.753 176.117 -0.147 0.000 1.216 212 I CA 0.919 62.128 61.300 -0.152 0.000 1.438 212 I CB 0.185 38.132 38.000 -0.088 0.000 1.342 212 I HN 0.708 nan 8.210 nan 0.000 0.577 213 G N 3.462 112.177 108.800 -0.142 0.000 2.194 213 G HA2 -0.290 3.670 3.960 0.001 0.000 0.236 213 G HA3 -0.290 3.670 3.960 0.001 0.000 0.236 213 G C 0.959 175.773 174.900 -0.143 0.000 0.987 213 G CA 0.395 45.432 45.100 -0.106 0.000 0.635 213 G HN 0.576 nan 8.290 nan 0.000 0.520 214 S N -0.215 115.314 115.700 -0.286 0.000 2.428 214 S HA 0.269 4.740 4.470 0.001 0.000 0.230 214 S C 0.833 175.311 174.600 -0.205 0.000 1.014 214 S CA 0.447 58.454 58.200 -0.321 0.000 0.957 214 S CB -0.113 62.780 63.200 -0.512 0.000 0.784 214 S HN 0.492 nan 8.310 nan 0.000 0.499 215 F N 1.252 121.152 119.950 -0.085 0.000 2.399 215 F HA 0.585 5.113 4.527 0.001 0.000 0.334 215 F C 0.646 176.415 175.800 -0.051 0.000 1.097 215 F CA -1.410 56.539 58.000 -0.084 0.000 1.076 215 F CB 0.721 39.658 39.000 -0.105 0.000 1.162 215 F HN -0.040 nan 8.300 nan 0.000 0.495 216 A N 4.275 127.193 122.820 0.163 0.000 2.488 216 A HA 0.207 4.527 4.320 0.001 0.000 0.249 216 A C -1.528 176.109 177.584 0.089 0.000 1.083 216 A CA -1.204 50.888 52.037 0.092 0.000 0.768 216 A CB -0.143 18.898 19.000 0.067 0.000 1.017 216 A HN 0.562 nan 8.150 nan 0.000 0.496 217 P HA -0.131 nan 4.420 nan 0.000 0.220 217 P C 0.579 177.905 177.300 0.043 0.000 1.148 217 P CA 1.208 64.344 63.100 0.059 0.000 0.803 217 P CB 0.239 31.966 31.700 0.045 0.000 0.782 218 E N -0.236 119.988 120.200 0.041 0.000 2.347 218 E HA -0.082 4.269 4.350 0.001 0.000 0.196 218 E C 0.765 177.393 176.600 0.047 0.000 1.008 218 E CA 0.803 57.227 56.400 0.040 0.000 0.852 218 E CB -0.417 29.306 29.700 0.039 0.000 0.783 218 E HN 0.277 nan 8.360 nan 0.000 0.505 219 D N -0.270 120.146 120.400 0.025 0.000 2.538 219 D HA 0.146 4.786 4.640 0.001 0.000 0.231 219 D C -0.297 175.888 176.300 -0.192 0.000 1.229 219 D CA -0.085 53.919 54.000 0.006 0.000 0.828 219 D CB 0.368 41.183 40.800 0.024 0.000 1.035 219 D HN 0.154 nan 8.370 nan 0.000 0.495 220 I N 1.039 121.521 120.570 -0.147 0.000 2.379 220 I HA 0.058 4.228 4.170 0.001 0.000 0.290 220 I C 1.479 177.560 176.117 -0.060 0.000 1.063 220 I CA -0.131 61.010 61.300 -0.265 0.000 1.351 220 I CB 0.733 38.674 38.000 -0.099 0.000 1.410 220 I HN 0.005 nan 8.210 nan 0.000 0.505 221 H N 6.025 125.054 119.070 -0.067 0.000 2.403 221 H HA 0.183 4.739 4.556 0.001 0.000 0.298 221 H C 0.106 175.535 175.328 0.169 0.000 1.059 221 H CA 0.406 56.516 56.048 0.105 0.000 1.363 221 H CB 0.564 30.496 29.762 0.284 0.000 1.410 221 H HN 0.328 nan 8.280 nan 0.000 0.528 222 I N 1.917 122.632 120.570 0.240 0.000 2.448 222 I HA 0.229 4.400 4.170 0.001 0.000 0.281 222 I C -2.558 173.661 176.117 0.170 0.000 1.027 222 I CA -2.651 58.802 61.300 0.254 0.000 1.111 222 I CB 1.727 39.895 38.000 0.279 0.000 1.236 222 I HN -0.156 nan 8.210 nan 0.000 0.452 223 P HA 0.107 nan 4.420 nan 0.000 0.269 223 P C 0.755 178.089 177.300 0.057 0.000 1.215 223 P CA -0.308 62.845 63.100 0.088 0.000 0.780 223 P CB 0.566 32.283 31.700 0.028 0.000 0.898 224 K N 2.588 123.004 120.400 0.026 0.000 2.281 224 K HA -0.160 4.160 4.320 0.001 0.000 0.203 224 K C 1.653 178.242 176.600 -0.017 0.000 1.046 224 K CA 1.429 57.729 56.287 0.022 0.000 0.938 224 K CB -0.856 31.671 32.500 0.046 0.000 0.737 224 K HN 0.341 nan 8.250 nan 0.000 0.458 225 I N 0.545 121.051 120.570 -0.107 0.000 2.454 225 I HA -0.260 3.911 4.170 0.001 0.000 0.254 225 I C 1.157 177.185 176.117 -0.148 0.000 1.156 225 I CA 1.255 62.454 61.300 -0.168 0.000 1.433 225 I CB 0.080 37.883 38.000 -0.329 0.000 1.082 225 I HN 0.188 nan 8.210 nan 0.000 0.432 226 Y N -0.751 119.521 120.300 -0.047 0.000 2.482 226 Y HA 0.185 4.736 4.550 0.001 0.000 0.270 226 Y C 0.656 176.331 175.900 -0.376 0.000 1.152 226 Y CA -0.499 57.506 58.100 -0.158 0.000 1.292 226 Y CB 0.593 39.012 38.460 -0.070 0.000 1.070 226 Y HN -0.178 nan 8.280 nan 0.000 0.528 227 V N 0.931 120.778 119.914 -0.113 0.000 2.259 227 V HA 0.075 4.195 4.120 0.001 0.000 0.267 227 V C 0.015 176.046 176.094 -0.105 0.000 1.051 227 V CA -0.284 61.937 62.300 -0.133 0.000 0.830 227 V CB 0.097 31.888 31.823 -0.054 0.000 1.080 227 V HN 0.449 nan 8.190 nan 0.000 0.467 228 H N 2.948 122.045 119.070 0.045 0.000 2.415 228 H HA 0.243 4.800 4.556 0.001 0.000 0.297 228 H C 0.768 176.130 175.328 0.057 0.000 1.048 228 H CA 0.526 56.600 56.048 0.043 0.000 1.365 228 H CB 0.385 30.172 29.762 0.042 0.000 1.421 228 H HN 0.407 nan 8.280 nan 0.000 0.533 229 R N 0.935 121.524 120.500 0.149 0.000 2.621 229 R HA 0.401 4.742 4.340 0.001 0.000 0.284 229 R C -1.781 174.530 176.300 0.019 0.000 0.998 229 R CA -0.766 55.432 56.100 0.164 0.000 0.895 229 R CB 2.886 33.275 30.300 0.148 0.000 1.195 229 R HN 0.004 nan 8.270 nan 0.000 0.450 230 L N 3.370 124.579 121.223 -0.024 0.000 2.410 230 L HA 0.623 4.964 4.340 0.001 0.000 0.270 230 L C -1.542 175.340 176.870 0.020 0.000 0.983 230 L CA -0.758 53.990 54.840 -0.154 0.000 0.822 230 L CB 2.117 43.822 42.059 -0.591 0.000 1.285 230 L HN 0.511 nan 8.230 nan 0.000 0.409 231 V N 5.366 125.317 119.914 0.062 0.000 2.760 231 V HA 0.439 4.559 4.120 0.001 0.000 0.309 231 V C -0.594 175.583 176.094 0.137 0.000 1.077 231 V CA -0.837 61.544 62.300 0.134 0.000 0.910 231 V CB 2.329 34.217 31.823 0.108 0.000 1.008 231 V HN 0.898 nan 8.190 nan 0.000 0.424 232 K N 4.762 125.260 120.400 0.164 0.000 2.312 232 K HA 0.516 4.837 4.320 0.001 0.000 0.287 232 K C 0.347 177.045 176.600 0.162 0.000 1.062 232 K CA 0.137 56.527 56.287 0.172 0.000 0.934 232 K CB 0.803 33.399 32.500 0.161 0.000 1.027 232 K HN 0.980 nan 8.250 nan 0.000 0.478 233 G N 2.799 111.740 108.800 0.235 0.000 2.398 233 G HA2 -0.069 3.891 3.960 0.001 0.000 0.246 233 G HA3 -0.069 3.891 3.960 0.001 0.000 0.246 233 G C 0.483 175.360 174.900 -0.038 0.000 1.289 233 G CA -0.298 44.840 45.100 0.063 0.000 0.869 233 G HN 0.966 nan 8.290 nan 0.000 0.543 234 E N 1.201 121.331 120.200 -0.118 0.000 2.107 234 E HA -0.028 4.322 4.350 0.001 0.000 0.191 234 E C 0.907 177.439 176.600 -0.113 0.000 0.982 234 E CA 0.772 57.131 56.400 -0.070 0.000 0.809 234 E CB 0.083 29.753 29.700 -0.051 0.000 0.756 234 E HN 0.426 nan 8.360 nan 0.000 0.459 235 K N -0.450 119.775 120.400 -0.291 0.000 2.501 235 K HA 0.244 4.564 4.320 0.001 0.000 0.252 235 K C -2.077 174.228 176.600 -0.492 0.000 0.934 235 K CA -0.629 55.522 56.287 -0.227 0.000 0.797 235 K CB 1.284 33.719 32.500 -0.108 0.000 1.270 235 K HN -0.032 nan 8.250 nan 0.000 0.431 236 Y N 2.277 122.632 120.300 0.091 0.000 2.327 236 Y HA 0.199 4.749 4.550 0.001 0.000 0.325 236 Y C 0.437 176.397 175.900 0.100 0.000 0.999 236 Y CA -0.583 57.582 58.100 0.108 0.000 1.195 236 Y CB 2.147 40.667 38.460 0.101 0.000 1.132 236 Y HN 0.685 nan 8.280 nan 0.000 0.455 237 E N 2.069 122.420 120.200 0.251 0.000 2.371 237 E HA -0.037 4.313 4.350 0.001 0.000 0.194 237 E C 0.070 176.725 176.600 0.092 0.000 1.012 237 E CA 0.191 56.674 56.400 0.138 0.000 0.860 237 E CB 0.121 29.876 29.700 0.092 0.000 0.811 237 E HN 0.567 nan 8.360 nan 0.000 0.502 238 K N 1.269 121.759 120.400 0.150 0.000 3.096 238 K HA -0.202 4.118 4.320 0.001 0.000 0.266 238 K C -0.544 176.070 176.600 0.025 0.000 1.043 238 K CA 0.314 56.654 56.287 0.088 0.000 0.758 238 K CB -1.179 31.358 32.500 0.062 0.000 1.260 238 K HN 0.165 nan 8.250 nan 0.000 0.481 239 R N 0.407 120.900 120.500 -0.011 0.000 2.590 239 R HA 0.257 4.598 4.340 0.001 0.000 0.274 239 R C 0.493 176.770 176.300 -0.038 0.000 1.061 239 R CA 0.187 56.211 56.100 -0.127 0.000 1.081 239 R CB 0.426 30.469 30.300 -0.428 0.000 0.984 239 R HN 0.192 nan 8.270 nan 0.000 0.448 240 I N 1.738 122.278 120.570 -0.049 0.000 2.410 240 I HA 0.062 4.232 4.170 0.001 0.000 0.286 240 I C 1.346 177.454 176.117 -0.016 0.000 1.009 240 I CA -0.198 61.095 61.300 -0.011 0.000 1.111 240 I CB 1.954 39.948 38.000 -0.010 0.000 1.262 240 I HN 0.715 nan 8.210 nan 0.000 0.443 241 E N 5.863 126.070 120.200 0.013 0.000 2.072 241 E HA 0.034 4.384 4.350 0.001 0.000 0.190 241 E C 0.233 176.837 176.600 0.007 0.000 0.982 241 E CA 0.966 57.374 56.400 0.014 0.000 0.803 241 E CB 0.501 30.225 29.700 0.040 0.000 0.755 241 E HN 0.480 nan 8.360 nan 0.000 0.453 242 R N 0.793 121.300 120.500 0.011 0.000 2.507 242 R HA 0.262 4.602 4.340 0.001 0.000 0.298 242 R C -1.469 174.821 176.300 -0.016 0.000 1.087 242 R CA -0.628 55.470 56.100 -0.003 0.000 0.917 242 R CB 1.542 31.847 30.300 0.008 0.000 1.173 242 R HN 0.025 nan 8.270 nan 0.000 0.472 243 L N 2.552 123.755 121.223 -0.033 0.000 2.312 243 L HA 0.283 4.623 4.340 0.001 0.000 0.287 243 L C -0.735 176.084 176.870 -0.085 0.000 1.091 243 L CA 0.485 55.299 54.840 -0.043 0.000 0.846 243 L CB 1.036 43.073 42.059 -0.036 0.000 1.219 243 L HN 0.441 nan 8.230 nan 0.000 0.439 244 S N 4.783 120.416 115.700 -0.112 0.000 2.566 244 S HA 0.685 5.156 4.470 0.001 0.000 0.324 244 S C -0.621 173.864 174.600 -0.191 0.000 1.081 244 S CA -0.597 57.443 58.200 -0.267 0.000 1.105 244 S CB 1.155 64.076 63.200 -0.467 0.000 0.981 244 S HN 0.565 nan 8.310 nan 0.000 0.464 245 V N 2.234 122.052 119.914 -0.160 0.000 2.823 245 V HA 0.770 4.891 4.120 0.001 0.000 0.312 245 V C -0.244 175.836 176.094 -0.023 0.000 1.072 245 V CA -1.406 60.869 62.300 -0.042 0.000 0.937 245 V CB 1.728 33.535 31.823 -0.026 0.000 1.013 245 V HN 0.887 nan 8.190 nan 0.000 0.430 262 V N 4.354 124.193 119.914 -0.125 0.000 2.237 262 V HA -0.180 3.941 4.120 0.001 0.000 0.245 262 V C 2.471 178.482 176.094 -0.138 0.000 1.046 262 V CA 1.719 63.926 62.300 -0.154 0.000 1.007 262 V CB -0.421 31.342 31.823 -0.100 0.000 0.638 262 V HN 0.651 nan 8.190 nan 0.000 0.445 263 R N -0.181 120.269 120.500 -0.082 0.000 2.081 263 R HA -0.180 4.160 4.340 0.001 0.000 0.235 263 R C 2.317 178.573 176.300 -0.074 0.000 1.131 263 R CA 1.742 57.807 56.100 -0.058 0.000 0.960 263 R CB -0.361 29.928 30.300 -0.019 0.000 0.856 263 R HN 0.609 nan 8.270 nan 0.000 0.436 264 E N 0.206 120.360 120.200 -0.076 0.000 2.110 264 E HA -0.176 4.174 4.350 0.001 0.000 0.193 264 E C 2.122 178.623 176.600 -0.165 0.000 0.988 264 E CA 0.867 57.213 56.400 -0.090 0.000 0.804 264 E CB 0.012 29.681 29.700 -0.051 0.000 0.745 264 E HN 0.246 nan 8.360 nan 0.000 0.458 265 R N 0.309 120.680 120.500 -0.216 0.000 2.073 265 R HA -0.135 4.206 4.340 0.001 0.000 0.234 265 R C 2.381 178.546 176.300 -0.225 0.000 1.134 265 R CA 1.223 57.139 56.100 -0.307 0.000 0.952 265 R CB -0.244 29.713 30.300 -0.570 0.000 0.850 265 R HN 0.206 nan 8.270 nan 0.000 0.433 266 I N 0.402 120.864 120.570 -0.180 0.000 2.202 266 I HA -0.289 3.882 4.170 0.001 0.000 0.242 266 I C 2.253 178.307 176.117 -0.106 0.000 1.091 266 I CA 1.314 62.543 61.300 -0.120 0.000 1.368 266 I CB -0.289 37.662 38.000 -0.082 0.000 1.058 266 I HN 0.132 nan 8.210 nan 0.000 0.410 267 I N 0.801 121.307 120.570 -0.107 0.000 2.163 267 I HA -0.321 3.850 4.170 0.001 0.000 0.243 267 I C 2.435 178.416 176.117 -0.227 0.000 1.085 267 I CA 1.646 62.884 61.300 -0.104 0.000 1.347 267 I CB -0.414 37.550 38.000 -0.061 0.000 1.044 267 I HN 0.163 nan 8.210 nan 0.000 0.408 268 K N -0.056 120.147 120.400 -0.329 0.000 2.283 268 K HA -0.172 4.148 4.320 0.001 0.000 0.202 268 K C 2.200 178.694 176.600 -0.178 0.000 1.048 268 K CA 0.753 56.813 56.287 -0.379 0.000 0.948 268 K CB -0.047 32.249 32.500 -0.340 0.000 0.742 268 K HN 0.070 nan 8.250 nan 0.000 0.458 269 R N 1.238 121.666 120.500 -0.119 0.000 2.080 269 R HA 0.079 4.420 4.340 0.001 0.000 0.222 269 R C 1.917 178.170 176.300 -0.079 0.000 1.107 269 R CA 1.421 57.481 56.100 -0.068 0.000 0.980 269 R CB -0.688 29.586 30.300 -0.044 0.000 0.879 269 R HN 0.098 nan 8.270 nan 0.000 0.439 270 A N 0.706 123.473 122.820 -0.090 0.000 1.948 270 A HA -0.110 4.210 4.320 0.001 0.000 0.220 270 A C 2.327 179.824 177.584 -0.145 0.000 1.177 270 A CA 1.919 53.887 52.037 -0.115 0.000 0.636 270 A CB -1.085 17.869 19.000 -0.077 0.000 0.815 270 A HN 0.462 nan 8.150 nan 0.000 0.449 271 A N -0.412 122.400 122.820 -0.014 0.000 2.024 271 A HA -0.043 4.278 4.320 0.001 0.000 0.220 271 A C 1.938 179.599 177.584 0.129 0.000 1.164 271 A CA 1.445 53.588 52.037 0.177 0.000 0.643 271 A CB -0.553 18.552 19.000 0.175 0.000 0.806 271 A HN 0.509 nan 8.150 nan 0.000 0.451 272 L N -0.454 120.769 121.223 0.001 0.000 2.610 272 L HA -0.011 4.329 4.340 0.001 0.000 0.232 272 L C 1.758 178.594 176.870 -0.057 0.000 1.149 272 L CA 0.195 55.035 54.840 0.000 0.000 0.872 272 L CB -0.239 41.814 42.059 -0.009 0.000 0.992 272 L HN 0.297 nan 8.230 nan 0.000 0.447 273 E N 0.206 120.292 120.200 -0.190 0.000 2.371 273 E HA 0.025 4.375 4.350 0.001 0.000 0.194 273 E C 0.306 176.757 176.600 -0.248 0.000 1.012 273 E CA 0.259 56.506 56.400 -0.254 0.000 0.860 273 E CB 0.079 29.557 29.700 -0.370 0.000 0.811 273 E HN 0.314 nan 8.360 nan 0.000 0.502 274 F N 1.861 121.808 119.950 -0.006 0.000 2.495 274 F HA 0.101 4.628 4.527 0.001 0.000 0.365 274 F C 1.027 176.810 175.800 -0.028 0.000 1.090 274 F CA 0.010 57.997 58.000 -0.020 0.000 1.235 274 F CB 0.667 39.652 39.000 -0.024 0.000 1.119 274 F HN -0.270 nan 8.300 nan 0.000 0.562 275 E N 1.008 121.299 120.200 0.151 0.000 2.244 275 E HA 0.168 4.518 4.350 0.001 0.000 0.266 275 E C -1.376 175.233 176.600 0.015 0.000 0.914 275 E CA -1.169 55.269 56.400 0.063 0.000 0.794 275 E CB 1.538 31.260 29.700 0.038 0.000 1.210 275 E HN 0.454 nan 8.360 nan 0.000 0.414 276 D N 0.085 120.477 120.400 -0.013 0.000 2.417 276 D HA 0.223 4.863 4.640 0.001 0.000 0.250 276 D C 0.836 177.089 176.300 -0.077 0.000 1.166 276 D CA 1.657 55.621 54.000 -0.060 0.000 0.881 276 D CB 0.426 41.202 40.800 -0.041 0.000 1.164 276 D HN 0.595 nan 8.370 nan 0.000 0.467 277 G N 3.344 112.048 108.800 -0.159 0.000 2.176 277 G HA2 -0.302 3.658 3.960 0.001 0.000 0.253 277 G HA3 -0.302 3.658 3.960 0.001 0.000 0.253 277 G C 0.487 175.236 174.900 -0.251 0.000 0.979 277 G CA 0.276 45.276 45.100 -0.167 0.000 0.641 277 G HN 0.634 nan 8.290 nan 0.000 0.530 278 M N 0.702 120.173 119.600 -0.214 0.000 2.238 278 M HA 0.596 5.077 4.480 0.001 0.000 0.347 278 M C -0.298 175.837 176.300 -0.274 0.000 1.173 278 M CA -0.374 54.855 55.300 -0.120 0.000 1.147 278 M CB 0.342 32.955 32.600 0.021 0.000 1.547 278 M HN 0.125 nan 8.290 nan 0.000 0.455 279 Y N 3.519 123.884 120.300 0.109 0.000 2.341 279 Y HA 0.632 5.182 4.550 0.001 0.000 0.340 279 Y C 0.130 176.092 175.900 0.103 0.000 0.997 279 Y CA -0.510 57.660 58.100 0.116 0.000 1.149 279 Y CB 1.231 39.748 38.460 0.094 0.000 1.171 279 Y HN 0.761 nan 8.280 nan 0.000 0.494 280 A N 3.329 126.280 122.820 0.219 0.000 2.454 280 A HA 0.566 4.886 4.320 0.001 0.000 0.302 280 A C -1.304 176.372 177.584 0.153 0.000 1.079 280 A CA -0.902 51.251 52.037 0.193 0.000 0.731 280 A CB 1.555 20.723 19.000 0.279 0.000 1.299 280 A HN 0.673 nan 8.150 nan 0.000 0.413 281 N N 1.827 120.600 118.700 0.123 0.000 2.407 281 N HA 0.510 5.251 4.740 0.001 0.000 0.277 281 N C -1.712 173.856 175.510 0.096 0.000 0.995 281 N CA -0.218 52.886 53.050 0.089 0.000 0.903 281 N CB 0.967 39.489 38.487 0.059 0.000 1.218 281 N HN 0.597 nan 8.380 nan 0.000 0.487 282 L N 2.306 123.586 121.223 0.096 0.000 2.313 282 L HA 0.526 4.866 4.340 0.001 0.000 0.283 282 L C 1.314 178.233 176.870 0.082 0.000 1.013 282 L CA -1.034 53.869 54.840 0.106 0.000 0.816 282 L CB 1.721 43.866 42.059 0.142 0.000 1.236 282 L HN 0.472 nan 8.230 nan 0.000 0.419 283 G N 2.433 111.280 108.800 0.078 0.000 2.634 283 G HA2 0.430 4.391 3.960 0.001 0.000 0.255 283 G HA3 0.430 4.391 3.960 0.001 0.000 0.255 283 G C 0.039 174.983 174.900 0.074 0.000 1.205 283 G CA -0.736 44.407 45.100 0.073 0.000 0.884 283 G HN 0.681 nan 8.290 nan 0.000 0.549 284 I N -0.730 119.882 120.570 0.070 0.000 2.752 284 I HA 0.485 4.656 4.170 0.001 0.000 0.287 284 I C 1.081 177.242 176.117 0.074 0.000 1.188 284 I CA 0.600 61.945 61.300 0.074 0.000 1.427 284 I CB 0.153 38.190 38.000 0.062 0.000 1.365 284 I HN 1.274 nan 8.210 nan 0.000 0.585 285 G N 4.244 113.094 108.800 0.082 0.000 2.603 285 G HA2 -0.276 3.685 3.960 0.001 0.000 0.245 285 G HA3 -0.276 3.685 3.960 0.001 0.000 0.245 285 G C 0.463 175.413 174.900 0.083 0.000 1.195 285 G CA 0.053 45.199 45.100 0.077 0.000 0.953 285 G HN 0.742 nan 8.290 nan 0.000 0.566 286 I N 2.752 123.363 120.570 0.068 0.000 2.151 286 I HA -0.136 4.034 4.170 0.001 0.000 0.243 286 I C 0.097 176.266 176.117 0.088 0.000 1.080 286 I CA 2.454 63.794 61.300 0.067 0.000 1.339 286 I CB -1.050 36.971 38.000 0.036 0.000 1.039 286 I HN 0.339 nan 8.210 nan 0.000 0.409 287 P HA -0.180 nan 4.420 nan 0.000 0.215 287 P C 1.836 179.234 177.300 0.163 0.000 1.157 287 P CA 1.183 64.347 63.100 0.107 0.000 0.863 287 P CB 0.011 31.761 31.700 0.084 0.000 0.787 288 L N -0.877 120.421 121.223 0.126 0.000 2.056 288 L HA -0.108 4.232 4.340 0.001 0.000 0.207 288 L C 2.214 179.150 176.870 0.110 0.000 1.078 288 L CA 1.686 56.589 54.840 0.104 0.000 0.749 288 L CB -1.407 40.698 42.059 0.076 0.000 0.901 288 L HN -0.140 nan 8.230 nan 0.000 0.433 289 L N -0.627 120.677 121.223 0.135 0.000 2.127 289 L HA -0.212 4.128 4.340 0.001 0.000 0.211 289 L C 2.619 179.652 176.870 0.271 0.000 1.089 289 L CA 1.126 56.068 54.840 0.170 0.000 0.757 289 L CB -0.939 41.223 42.059 0.172 0.000 0.899 289 L HN 0.384 nan 8.230 nan 0.000 0.434 290 A N 0.153 123.141 122.820 0.280 0.000 2.019 290 A HA -0.212 4.109 4.320 0.001 0.000 0.219 290 A C 2.498 180.348 177.584 0.444 0.000 1.164 290 A CA 1.840 54.112 52.037 0.392 0.000 0.644 290 A CB -0.590 18.595 19.000 0.309 0.000 0.805 290 A HN 0.551 nan 8.150 nan 0.000 0.449 291 S N 0.490 116.329 115.700 0.231 0.000 2.447 291 S HA -0.147 4.324 4.470 0.001 0.000 0.233 291 S C 1.428 175.964 174.600 -0.107 0.000 1.006 291 S CA 1.109 59.250 58.200 -0.098 0.000 0.957 291 S CB -0.615 62.472 63.200 -0.189 0.000 0.773 291 S HN 0.571 nan 8.310 nan 0.000 0.507 292 N N 0.996 119.667 118.700 -0.049 0.000 2.519 292 N HA 0.049 4.789 4.740 0.001 0.000 0.186 292 N C 0.191 175.479 175.510 -0.371 0.000 1.062 292 N CA 0.814 53.722 53.050 -0.235 0.000 0.910 292 N CB -0.437 37.852 38.487 -0.331 0.000 0.958 292 N HN 0.566 nan 8.380 nan 0.000 0.445 293 F N 0.011 119.952 119.950 -0.015 0.000 2.661 293 F HA 0.374 4.901 4.527 0.001 0.000 0.306 293 F C 1.118 176.916 175.800 -0.003 0.000 1.094 293 F CA -0.533 57.472 58.000 0.008 0.000 1.254 293 F CB 0.180 39.211 39.000 0.051 0.000 1.040 293 F HN -0.172 nan 8.300 nan 0.000 0.562 299 T N 2.861 117.306 114.554 -0.181 0.000 2.733 299 T HA 0.592 4.942 4.350 0.001 0.000 0.294 299 T C -0.507 173.912 174.700 -0.467 0.000 0.956 299 T CA -0.463 61.453 62.100 -0.307 0.000 0.987 299 T CB 0.706 69.410 68.868 -0.274 0.000 0.920 299 T HN 0.353 nan 8.240 nan 0.000 0.470 300 V N 4.928 124.523 119.914 -0.531 0.000 2.483 300 V HA 0.316 4.436 4.120 0.001 0.000 0.297 300 V C -0.581 175.184 176.094 -0.548 0.000 1.027 300 V CA -1.025 60.961 62.300 -0.523 0.000 0.855 300 V CB 1.456 33.044 31.823 -0.392 0.000 0.995 300 V HN 0.830 nan 8.190 nan 0.000 0.424 301 H N 5.366 124.290 119.070 -0.244 0.000 2.597 301 H HA 0.485 5.042 4.556 0.001 0.000 0.303 301 H C -0.466 174.840 175.328 -0.037 0.000 1.057 301 H CA -0.371 55.584 56.048 -0.156 0.000 1.261 301 H CB 1.504 31.144 29.762 -0.203 0.000 1.397 301 H HN 0.448 nan 8.280 nan 0.000 0.461 302 L N 3.065 124.323 121.223 0.060 0.000 2.276 302 L HA 0.211 4.551 4.340 0.001 0.000 0.286 302 L C 0.735 177.644 176.870 0.064 0.000 1.061 302 L CA -0.348 54.519 54.840 0.045 0.000 0.807 302 L CB 1.127 43.170 42.059 -0.026 0.000 1.177 302 L HN 0.398 nan 8.230 nan 0.000 0.429 303 Q N 2.086 121.935 119.800 0.083 0.000 2.230 303 Q HA 0.359 4.700 4.340 0.001 0.000 0.253 303 Q C -1.165 174.835 176.000 0.000 0.000 0.919 303 Q CA -0.152 55.690 55.803 0.064 0.000 0.908 303 Q CB 2.181 30.970 28.738 0.085 0.000 1.245 303 Q HN 0.581 nan 8.270 nan 0.000 0.437 304 S N 1.556 117.225 115.700 -0.053 0.000 2.552 304 S HA 0.131 4.602 4.470 0.001 0.000 0.314 304 S C 0.729 175.213 174.600 -0.193 0.000 1.099 304 S CA -0.517 57.615 58.200 -0.114 0.000 1.070 304 S CB 0.839 63.954 63.200 -0.141 0.000 0.998 304 S HN 0.687 nan 8.310 nan 0.000 0.474 305 E N 3.435 123.513 120.200 -0.205 0.000 2.267 305 E HA -0.195 4.156 4.350 0.001 0.000 0.197 305 E C 0.948 177.334 176.600 -0.358 0.000 0.998 305 E CA 1.273 57.472 56.400 -0.336 0.000 0.830 305 E CB -0.344 29.254 29.700 -0.170 0.000 0.751 305 E HN 0.667 nan 8.360 nan 0.000 0.491 306 N N 0.904 119.315 118.700 -0.483 0.000 2.461 306 N HA 0.010 4.751 4.740 0.001 0.000 0.188 306 N C 0.831 176.049 175.510 -0.486 0.000 1.134 306 N CA 0.848 53.477 53.050 -0.702 0.000 0.878 306 N CB 0.735 38.357 38.487 -1.442 0.000 0.972 306 N HN 0.345 nan 8.380 nan 0.000 0.456 307 G N 0.294 108.820 108.800 -0.457 0.000 2.337 307 G HA2 -0.079 3.881 3.960 0.001 0.000 0.134 307 G HA3 -0.079 3.881 3.960 0.001 0.000 0.134 307 G C -0.694 173.547 174.900 -1.098 0.000 1.052 307 G CA -0.437 44.236 45.100 -0.712 0.000 0.737 307 G HN 0.299 nan 8.290 nan 0.000 0.485 308 I N -0.170 119.945 120.570 -0.758 0.000 2.582 308 I HA 0.687 4.858 4.170 0.001 0.000 0.292 308 I C -0.590 175.373 176.117 -0.256 0.000 1.066 308 I CA -1.358 59.599 61.300 -0.572 0.000 1.053 308 I CB 2.120 39.954 38.000 -0.276 0.000 1.241 308 I HN 0.080 nan 8.210 nan 0.000 0.421 309 L N 5.084 126.219 121.223 -0.147 0.000 2.356 309 L HA 0.834 5.175 4.340 0.001 0.000 0.277 309 L C 0.286 177.116 176.870 -0.066 0.000 0.996 309 L CA 0.173 55.041 54.840 0.046 0.000 0.822 309 L CB 1.568 43.742 42.059 0.191 0.000 1.256 309 L HN 0.817 nan 8.230 nan 0.000 0.413 310 G N 4.540 113.330 108.800 -0.016 0.000 2.226 310 G HA2 -0.149 3.811 3.960 0.001 0.000 0.176 310 G HA3 -0.149 3.811 3.960 0.001 0.000 0.176 310 G C -0.134 174.724 174.900 -0.070 0.000 1.042 310 G CA -0.163 44.922 45.100 -0.024 0.000 0.732 310 G HN 0.638 nan 8.290 nan 0.000 0.494 311 L N 0.170 121.351 121.223 -0.070 0.000 2.543 311 L HA 0.405 4.746 4.340 0.001 0.000 0.285 311 L C 1.471 178.283 176.870 -0.097 0.000 1.236 311 L CA 1.057 55.846 54.840 -0.086 0.000 0.871 311 L CB 0.422 42.431 42.059 -0.085 0.000 1.121 311 L HN 0.398 nan 8.230 nan 0.000 0.501 312 G N 2.979 111.717 108.800 -0.104 0.000 3.209 312 G HA2 0.665 4.626 3.960 0.001 0.000 0.236 312 G HA3 0.665 4.626 3.960 0.001 0.000 0.236 312 G C -2.744 172.056 174.900 -0.166 0.000 1.329 312 G CA -0.809 44.221 45.100 -0.117 0.000 1.015 312 G HN 0.406 nan 8.290 nan 0.000 0.571 313 P HA 0.194 nan 4.420 nan 0.000 0.275 313 P C -0.834 176.369 177.300 -0.162 0.000 1.266 313 P CA -0.374 62.599 63.100 -0.212 0.000 0.793 313 P CB 0.464 32.092 31.700 -0.120 0.000 1.074 314 Y N 0.214 120.500 120.300 -0.024 0.000 2.578 314 Y HA 0.084 4.635 4.550 0.001 0.000 0.339 314 Y C -1.168 174.722 175.900 -0.016 0.000 1.231 314 Y CA -1.614 56.477 58.100 -0.016 0.000 1.461 314 Y CB -0.539 37.913 38.460 -0.013 0.000 1.323 314 Y HN 0.298 nan 8.280 nan 0.000 0.590 315 P HA 0.086 nan 4.420 nan 0.000 0.274 315 P C -0.628 176.709 177.300 0.061 0.000 1.231 315 P CA -0.188 62.960 63.100 0.080 0.000 0.790 315 P CB 0.953 32.690 31.700 0.061 0.000 0.951 316 L N 1.360 122.604 121.223 0.036 0.000 2.464 316 L HA 0.042 4.383 4.340 0.001 0.000 0.264 316 L C 2.388 179.267 176.870 0.016 0.000 1.199 316 L CA -0.096 54.757 54.840 0.022 0.000 0.818 316 L CB -0.078 41.989 42.059 0.014 0.000 1.102 316 L HN 0.390 nan 8.230 nan 0.000 0.473 317 Q N 1.304 121.110 119.800 0.009 0.000 2.112 317 Q HA -0.225 4.115 4.340 0.001 0.000 0.206 317 Q C 1.352 177.355 176.000 0.005 0.000 0.987 317 Q CA 2.009 57.815 55.803 0.004 0.000 0.858 317 Q CB -0.033 28.705 28.738 -0.000 0.000 0.905 317 Q HN 0.553 nan 8.270 nan 0.000 0.420 318 N N -0.111 118.593 118.700 0.006 0.000 2.461 318 N HA -0.020 4.721 4.740 0.001 0.000 0.188 318 N C 0.217 175.731 175.510 0.006 0.000 1.134 318 N CA 0.537 53.590 53.050 0.006 0.000 0.878 318 N CB 0.268 38.758 38.487 0.006 0.000 0.972 318 N HN 0.463 nan 8.380 nan 0.000 0.456 319 E N -0.461 119.745 120.200 0.009 0.000 2.472 319 E HA 0.104 4.454 4.350 0.001 0.000 0.196 319 E C -0.147 176.459 176.600 0.010 0.000 1.033 319 E CA -0.094 56.312 56.400 0.010 0.000 0.886 319 E CB 0.783 30.491 29.700 0.015 0.000 0.944 319 E HN -0.039 nan 8.360 nan 0.000 0.492 320 V N 2.556 122.476 119.914 0.010 0.000 2.599 320 V HA -0.011 4.110 4.120 0.001 0.000 0.300 320 V C 0.001 176.094 176.094 -0.002 0.000 1.034 320 V CA 0.532 62.837 62.300 0.009 0.000 1.115 320 V CB 0.685 32.511 31.823 0.006 0.000 0.934 320 V HN 0.128 nan 8.190 nan 0.000 0.485 321 D N 3.510 123.906 120.400 -0.006 0.000 2.855 321 D HA 0.466 5.107 4.640 0.001 0.000 0.241 321 D C 0.548 176.833 176.300 -0.025 0.000 1.277 321 D CA -0.075 53.908 54.000 -0.027 0.000 0.918 321 D CB 2.210 42.981 40.800 -0.050 0.000 1.462 321 D HN 0.472 nan 8.370 nan 0.000 0.559 322 A N 3.304 126.111 122.820 -0.023 0.000 2.076 322 A HA -0.155 4.165 4.320 0.001 0.000 0.220 322 A C 1.290 178.863 177.584 -0.017 0.000 1.160 322 A CA 1.229 53.263 52.037 -0.005 0.000 0.653 322 A CB -0.009 18.998 19.000 0.010 0.000 0.801 322 A HN 0.520 nan 8.150 nan 0.000 0.455 323 D N -1.529 118.827 120.400 -0.073 0.000 2.340 323 D HA 0.165 4.806 4.640 0.001 0.000 0.220 323 D C -0.263 175.958 176.300 -0.132 0.000 1.039 323 D CA 0.394 54.320 54.000 -0.123 0.000 0.866 323 D CB 0.408 41.070 40.800 -0.231 0.000 0.913 323 D HN 0.314 nan 8.370 nan 0.000 0.523 324 L N 1.636 122.817 121.223 -0.071 0.000 2.442 324 L HA 0.377 4.717 4.340 0.001 0.000 0.261 324 L C -0.828 176.052 176.870 0.015 0.000 1.000 324 L CA -0.740 54.077 54.840 -0.039 0.000 0.882 324 L CB 0.605 42.650 42.059 -0.023 0.000 1.207 324 L HN -0.099 nan 8.230 nan 0.000 0.443 325 I N 1.087 121.673 120.570 0.026 0.000 3.002 325 I HA 0.743 4.914 4.170 0.001 0.000 0.310 325 I C -0.480 175.663 176.117 0.044 0.000 1.087 325 I CA -0.897 60.444 61.300 0.068 0.000 1.017 325 I CB 2.074 40.148 38.000 0.122 0.000 1.226 325 I HN 0.568 nan 8.210 nan 0.000 0.443 326 N N 2.639 121.386 118.700 0.079 0.000 2.476 326 N HA 0.411 5.152 4.740 0.001 0.000 0.287 326 N C 0.669 176.239 175.510 0.101 0.000 1.262 326 N CA -0.149 52.929 53.050 0.046 0.000 0.980 326 N CB 0.656 39.178 38.487 0.058 0.000 1.163 326 N HN 0.818 nan 8.380 nan 0.000 0.592 327 A N -1.265 121.599 122.820 0.074 0.000 2.067 327 A HA 0.132 4.452 4.320 0.001 0.000 0.219 327 A C 1.736 179.472 177.584 0.255 0.000 1.158 327 A CA 1.235 53.395 52.037 0.204 0.000 0.661 327 A CB -1.361 17.713 19.000 0.123 0.000 0.801 327 A HN 0.800 nan 8.150 nan 0.000 0.452 328 G N -1.106 107.784 108.800 0.150 0.000 3.026 328 G HA2 0.218 4.179 3.960 0.001 0.000 0.208 328 G HA3 0.218 4.179 3.960 0.001 0.000 0.208 328 G C 0.643 175.606 174.900 0.106 0.000 1.169 328 G CA 0.381 45.538 45.100 0.095 0.000 0.788 328 G HN 0.520 nan 8.290 nan 0.000 0.533 329 K N -0.568 119.939 120.400 0.178 0.000 3.281 329 K HA -0.161 4.159 4.320 0.001 0.000 0.295 329 K C -0.309 176.362 176.600 0.119 0.000 1.233 329 K CA 0.852 57.237 56.287 0.164 0.000 0.866 329 K CB -1.333 31.219 32.500 0.087 0.000 1.265 329 K HN 0.554 nan 8.250 nan 0.000 0.482 330 E N 1.352 121.630 120.200 0.130 0.000 2.231 330 E HA 0.148 4.498 4.350 0.001 0.000 0.277 330 E C 0.330 177.009 176.600 0.133 0.000 0.999 330 E CA -0.437 56.032 56.400 0.116 0.000 0.827 330 E CB 0.987 30.793 29.700 0.177 0.000 1.101 330 E HN 0.199 nan 8.360 nan 0.000 0.393 331 T N -0.624 113.987 114.554 0.094 0.000 2.934 331 T HA 0.268 4.619 4.350 0.001 0.000 0.306 331 T C 0.388 175.198 174.700 0.184 0.000 1.042 331 T CA -0.726 61.434 62.100 0.100 0.000 1.145 331 T CB 0.133 69.035 68.868 0.056 0.000 0.982 331 T HN 0.304 nan 8.240 nan 0.000 0.544 332 V N -0.370 119.621 119.914 0.129 0.000 3.156 332 V HA 0.971 5.091 4.120 0.001 0.000 0.310 332 V C 0.047 176.173 176.094 0.053 0.000 1.234 332 V CA -0.695 61.669 62.300 0.108 0.000 1.065 332 V CB 1.524 33.375 31.823 0.048 0.000 1.088 332 V HN 1.268 nan 8.190 nan 0.000 0.451 333 T N -1.024 113.537 114.554 0.013 0.000 2.910 333 T HA 0.883 5.233 4.350 0.001 0.000 0.287 333 T C -0.352 174.337 174.700 -0.019 0.000 1.050 333 T CA -0.160 61.943 62.100 0.004 0.000 1.011 333 T CB 1.587 70.452 68.868 -0.005 0.000 1.195 333 T HN 2.131 nan 8.240 nan 0.000 0.540 334 V N -0.692 119.212 119.914 -0.017 0.000 2.864 334 V HA 0.769 4.890 4.120 0.001 0.000 0.314 334 V C -0.422 175.642 176.094 -0.050 0.000 1.073 334 V CA -1.308 60.959 62.300 -0.055 0.000 0.956 334 V CB 1.105 32.870 31.823 -0.098 0.000 1.023 334 V HN 1.001 nan 8.190 nan 0.000 0.435 335 L N 1.621 122.809 121.223 -0.059 0.000 2.431 335 L HA 0.559 4.899 4.340 0.001 0.000 0.260 335 L C -2.097 174.750 176.870 -0.038 0.000 1.098 335 L CA -1.860 52.955 54.840 -0.042 0.000 0.800 335 L CB 0.791 42.829 42.059 -0.035 0.000 1.210 335 L HN 0.453 nan 8.230 nan 0.000 0.465 336 P HA 0.060 nan 4.420 nan 0.000 0.266 336 P C 0.479 177.763 177.300 -0.027 0.000 1.195 336 P CA 0.593 63.681 63.100 -0.020 0.000 0.768 336 P CB 0.483 32.177 31.700 -0.010 0.000 0.838 337 G N 1.128 109.906 108.800 -0.036 0.000 2.153 337 G HA2 -0.134 3.826 3.960 0.001 0.000 0.252 337 G HA3 -0.134 3.826 3.960 0.001 0.000 0.252 337 G C 0.487 175.334 174.900 -0.088 0.000 0.994 337 G CA -0.006 45.063 45.100 -0.052 0.000 0.698 337 G HN 0.847 nan 8.290 nan 0.000 0.521 338 A N -0.391 122.362 122.820 -0.112 0.000 2.346 338 A HA 0.826 5.147 4.320 0.001 0.000 0.252 338 A C 0.862 178.300 177.584 -0.244 0.000 1.089 338 A CA 1.001 52.921 52.037 -0.195 0.000 0.797 338 A CB 0.575 19.412 19.000 -0.271 0.000 1.047 338 A HN 2.078 nan 8.150 nan 0.000 0.494 339 S N -1.003 114.505 115.700 -0.320 0.000 2.588 339 S HA 0.741 5.212 4.470 0.001 0.000 0.275 339 S C -1.222 173.048 174.600 -0.550 0.000 1.130 339 S CA -0.648 57.393 58.200 -0.265 0.000 0.855 339 S CB 0.897 64.100 63.200 0.003 0.000 1.116 339 S HN 0.561 nan 8.310 nan 0.000 0.472 340 Y N 0.858 121.060 120.300 -0.164 0.000 2.485 340 Y HA 0.806 5.356 4.550 0.001 0.000 0.345 340 Y C -0.330 175.362 175.900 -0.345 0.000 0.998 340 Y CA -0.954 56.874 58.100 -0.454 0.000 1.059 340 Y CB 1.744 40.024 38.460 -0.300 0.000 1.234 340 Y HN 0.866 nan 8.280 nan 0.000 0.461 341 F N -1.805 118.117 119.950 -0.046 0.000 2.741 341 F HA 0.667 5.194 4.527 0.001 0.000 0.313 341 F C -0.528 175.149 175.800 -0.205 0.000 1.153 341 F CA -1.635 56.273 58.000 -0.153 0.000 0.931 341 F CB 0.486 39.385 39.000 -0.168 0.000 1.335 341 F HN 0.340 nan 8.300 nan 0.000 0.460 342 S N -0.194 115.488 115.700 -0.030 0.000 2.624 342 S HA 0.334 4.804 4.470 0.001 0.000 0.263 342 S C 0.604 175.116 174.600 -0.147 0.000 1.287 342 S CA 0.054 58.142 58.200 -0.186 0.000 0.990 342 S CB 1.273 64.337 63.200 -0.226 0.000 0.950 342 S HN 0.684 nan 8.310 nan 0.000 0.561 343 S N 1.415 116.930 115.700 -0.307 0.000 2.383 343 S HA -0.126 4.345 4.470 0.001 0.000 0.227 343 S C 1.748 176.261 174.600 -0.144 0.000 1.026 343 S CA 1.322 59.320 58.200 -0.336 0.000 0.981 343 S CB -0.682 61.922 63.200 -0.993 0.000 0.818 343 S HN 0.927 nan 8.310 nan 0.000 0.472 344 D N 1.329 121.607 120.400 -0.204 0.000 2.117 344 D HA -0.159 4.481 4.640 0.001 0.000 0.197 344 D C 1.551 177.812 176.300 -0.065 0.000 0.987 344 D CA 0.917 54.854 54.000 -0.105 0.000 0.829 344 D CB -0.398 40.319 40.800 -0.139 0.000 0.961 344 D HN 0.240 nan 8.370 nan 0.000 0.460 345 E N 0.657 120.806 120.200 -0.085 0.000 2.072 345 E HA -0.109 4.242 4.350 0.001 0.000 0.191 345 E C 2.131 178.636 176.600 -0.158 0.000 0.985 345 E CA 0.604 56.932 56.400 -0.120 0.000 0.801 345 E CB -0.419 29.213 29.700 -0.112 0.000 0.750 345 E HN 0.294 nan 8.360 nan 0.000 0.452 346 S N -0.207 115.480 115.700 -0.022 0.000 2.370 346 S HA -0.135 4.336 4.470 0.001 0.000 0.226 346 S C 1.767 176.174 174.600 -0.322 0.000 1.033 346 S CA 1.028 59.171 58.200 -0.096 0.000 1.011 346 S CB -0.235 62.884 63.200 -0.134 0.000 0.852 346 S HN 0.178 nan 8.310 nan 0.000 0.457 347 F N 1.340 121.260 119.950 -0.049 0.000 2.512 347 F HA 0.300 4.827 4.527 0.001 0.000 0.296 347 F C 2.394 178.171 175.800 -0.039 0.000 1.110 347 F CA 0.442 58.424 58.000 -0.030 0.000 1.446 347 F CB -0.432 38.557 39.000 -0.019 0.000 1.092 347 F HN 0.262 nan 8.300 nan 0.000 0.554 348 A N 0.149 122.993 122.820 0.039 0.000 1.902 348 A HA -0.242 4.078 4.320 0.001 0.000 0.217 348 A C 2.248 179.825 177.584 -0.013 0.000 1.181 348 A CA 1.705 53.735 52.037 -0.012 0.000 0.623 348 A CB -0.742 18.206 19.000 -0.086 0.000 0.818 348 A HN 0.416 nan 8.150 nan 0.000 0.443 349 M N -0.657 118.866 119.600 -0.127 0.000 2.117 349 M HA -0.128 4.353 4.480 0.001 0.000 0.262 349 M C 1.896 178.215 176.300 0.031 0.000 1.065 349 M CA 1.857 57.073 55.300 -0.139 0.000 1.114 349 M CB -0.279 32.105 32.600 -0.359 0.000 1.361 349 M HN 0.445 nan 8.290 nan 0.000 0.408 350 I N -0.610 119.948 120.570 -0.019 0.000 2.193 350 I HA -0.243 3.928 4.170 0.001 0.000 0.240 350 I C 2.475 178.648 176.117 0.093 0.000 1.084 350 I CA 1.096 62.411 61.300 0.025 0.000 1.365 350 I CB -0.412 37.579 38.000 -0.014 0.000 1.064 350 I HN 0.236 nan 8.210 nan 0.000 0.410 351 R N 0.606 121.186 120.500 0.134 0.000 2.115 351 R HA -0.072 4.269 4.340 0.001 0.000 0.230 351 R C 2.120 178.475 176.300 0.092 0.000 1.111 351 R CA 1.266 57.448 56.100 0.137 0.000 0.976 351 R CB -0.498 29.899 30.300 0.162 0.000 0.870 351 R HN 0.414 nan 8.270 nan 0.000 0.445 352 G N -0.624 108.230 108.800 0.090 0.000 2.848 352 G HA2 0.078 4.039 3.960 0.001 0.000 0.208 352 G HA3 0.078 4.039 3.960 0.001 0.000 0.208 352 G C 0.803 175.575 174.900 -0.213 0.000 1.152 352 G CA 0.436 45.540 45.100 0.006 0.000 0.789 352 G HN 0.461 nan 8.290 nan 0.000 0.531 353 G N -0.188 108.548 108.800 -0.107 0.000 2.147 353 G HA2 -0.276 3.685 3.960 0.001 0.000 0.244 353 G HA3 -0.276 3.685 3.960 0.001 0.000 0.244 353 G C 0.844 175.623 174.900 -0.201 0.000 1.005 353 G CA 0.499 45.520 45.100 -0.133 0.000 0.713 353 G HN 0.596 nan 8.290 nan 0.000 0.515 354 H N -1.032 118.002 119.070 -0.061 0.000 2.502 354 H HA 0.125 4.681 4.556 0.001 0.000 0.283 354 H C 1.545 176.819 175.328 -0.091 0.000 1.015 354 H CA 1.077 57.060 56.048 -0.108 0.000 1.298 354 H CB 0.325 29.977 29.762 -0.183 0.000 1.411 354 H HN 0.343 nan 8.280 nan 0.000 0.556 355 V N 2.542 122.492 119.914 0.061 0.000 2.555 355 V HA -0.041 4.079 4.120 0.001 0.000 0.286 355 V C 0.828 176.983 176.094 0.100 0.000 1.044 355 V CA 0.129 62.484 62.300 0.092 0.000 1.026 355 V CB 1.178 33.047 31.823 0.078 0.000 0.981 355 V HN 0.391 nan 8.190 nan 0.000 0.480 356 N N 3.009 121.803 118.700 0.157 0.000 2.250 356 N HA 0.069 4.809 4.740 0.001 0.000 0.181 356 N C 0.067 175.627 175.510 0.082 0.000 1.017 356 N CA 0.434 53.555 53.050 0.119 0.000 0.866 356 N CB 0.191 38.770 38.487 0.153 0.000 0.985 356 N HN 0.522 nan 8.380 nan 0.000 0.429 357 L N 0.406 121.685 121.223 0.092 0.000 2.406 357 L HA 0.419 4.760 4.340 0.001 0.000 0.272 357 L C -1.371 175.538 176.870 0.065 0.000 0.980 357 L CA -0.305 54.570 54.840 0.057 0.000 0.831 357 L CB 2.147 44.226 42.059 0.033 0.000 1.253 357 L HN -0.229 nan 8.230 nan 0.000 0.406 358 T N 6.224 120.806 114.554 0.046 0.000 2.758 358 T HA 0.557 4.907 4.350 0.001 0.000 0.285 358 T C -0.479 174.240 174.700 0.030 0.000 0.981 358 T CA -0.101 62.029 62.100 0.051 0.000 0.965 358 T CB 0.853 69.755 68.868 0.056 0.000 0.927 358 T HN 0.645 nan 8.240 nan 0.000 0.448 359 M N 5.267 124.887 119.600 0.033 0.000 2.383 359 M HA 0.703 5.183 4.480 0.001 0.000 0.325 359 M C -1.823 174.500 176.300 0.038 0.000 1.092 359 M CA -0.813 54.494 55.300 0.011 0.000 0.961 359 M CB 0.875 33.464 32.600 -0.019 0.000 1.672 359 M HN 0.532 nan 8.290 nan 0.000 0.438 360 L N 2.490 123.733 121.223 0.033 0.000 2.622 360 L HA 0.955 5.296 4.340 0.001 0.000 0.258 360 L C -0.376 176.518 176.870 0.040 0.000 0.996 360 L CA -0.817 54.051 54.840 0.047 0.000 0.858 360 L CB 0.512 42.607 42.059 0.061 0.000 1.449 360 L HN 0.624 nan 8.230 nan 0.000 0.411 361 G N -0.621 108.207 108.800 0.047 0.000 2.537 361 G HA2 0.801 4.761 3.960 0.001 0.000 0.273 361 G HA3 0.801 4.761 3.960 0.001 0.000 0.273 361 G C -0.863 174.064 174.900 0.045 0.000 1.189 361 G CA -0.004 45.121 45.100 0.041 0.000 0.881 361 G HN 1.263 nan 8.290 nan 0.000 0.535 362 A N 0.200 123.040 122.820 0.034 0.000 2.594 362 A HA 0.625 4.946 4.320 0.001 0.000 0.295 362 A C 0.266 177.862 177.584 0.021 0.000 1.071 362 A CA -0.638 51.420 52.037 0.034 0.000 0.685 362 A CB 1.610 20.624 19.000 0.022 0.000 1.285 362 A HN 0.499 nan 8.150 nan 0.000 0.405 363 M N -0.064 119.548 119.600 0.020 0.000 2.447 363 M HA 0.208 4.689 4.480 0.001 0.000 0.266 363 M C 0.569 176.866 176.300 -0.004 0.000 1.120 363 M CA 1.560 56.863 55.300 0.006 0.000 1.166 363 M CB 0.195 32.795 32.600 0.000 0.000 1.349 363 M HN 0.705 nan 8.290 nan 0.000 0.463 364 Q N -0.734 119.064 119.800 -0.003 0.000 2.416 364 Q HA 0.681 5.021 4.340 0.001 0.000 0.281 364 Q C -1.585 174.404 176.000 -0.018 0.000 1.067 364 Q CA -0.759 55.035 55.803 -0.015 0.000 0.809 364 Q CB 3.491 32.223 28.738 -0.010 0.000 1.418 364 Q HN -0.093 nan 8.270 nan 0.000 0.411 365 V N 1.086 120.972 119.914 -0.047 0.000 2.709 365 V HA 0.496 4.616 4.120 0.001 0.000 0.308 365 V C -0.252 175.794 176.094 -0.081 0.000 1.062 365 V CA -0.708 61.559 62.300 -0.054 0.000 0.901 365 V CB 1.923 33.701 31.823 -0.075 0.000 1.003 365 V HN 0.923 nan 8.190 nan 0.000 0.425 366 S N 3.128 118.793 115.700 -0.058 0.000 2.693 366 S HA 0.363 4.834 4.470 0.001 0.000 0.276 366 S C 1.066 175.574 174.600 -0.152 0.000 1.192 366 S CA -0.223 57.932 58.200 -0.076 0.000 0.994 366 S CB 1.276 64.471 63.200 -0.007 0.000 1.012 366 S HN 0.770 nan 8.310 nan 0.000 0.550 367 K N -0.020 120.234 120.400 -0.243 0.000 2.160 367 K HA -0.160 4.161 4.320 0.001 0.000 0.206 367 K C 0.656 176.923 176.600 -0.555 0.000 1.047 367 K CA 1.727 57.735 56.287 -0.465 0.000 0.930 367 K CB -0.322 31.783 32.500 -0.659 0.000 0.720 367 K HN 0.823 nan 8.250 nan 0.000 0.450 368 Y N -1.222 119.061 120.300 -0.029 0.000 2.507 368 Y HA 0.245 4.796 4.550 0.001 0.000 0.254 368 Y C 1.031 176.928 175.900 -0.004 0.000 1.171 368 Y CA 0.031 58.126 58.100 -0.010 0.000 1.238 368 Y CB 1.485 39.946 38.460 0.002 0.000 1.148 368 Y HN 0.265 nan 8.280 nan 0.000 0.525 369 G N 0.142 108.976 108.800 0.057 0.000 2.131 369 G HA2 -0.224 3.736 3.960 0.001 0.000 0.201 369 G HA3 -0.224 3.736 3.960 0.001 0.000 0.201 369 G C -0.590 174.341 174.900 0.053 0.000 1.000 369 G CA -0.415 44.710 45.100 0.041 0.000 0.680 369 G HN 0.197 nan 8.290 nan 0.000 0.514 370 D N -0.297 120.138 120.400 0.058 0.000 2.382 370 D HA 0.498 5.138 4.640 0.001 0.000 0.240 370 D C 0.349 176.672 176.300 0.039 0.000 1.146 370 D CA 0.182 54.214 54.000 0.053 0.000 0.897 370 D CB 1.681 42.512 40.800 0.051 0.000 1.197 370 D HN 0.342 nan 8.370 nan 0.000 0.432 371 L N 0.856 122.112 121.223 0.055 0.000 2.385 371 L HA 0.636 4.976 4.340 0.001 0.000 0.273 371 L C -1.324 175.600 176.870 0.090 0.000 0.990 371 L CA -0.773 54.104 54.840 0.062 0.000 0.821 371 L CB 1.724 43.827 42.059 0.073 0.000 1.279 371 L HN 0.370 nan 8.230 nan 0.000 0.412 372 A N 3.890 126.755 122.820 0.075 0.000 2.310 372 A HA 0.674 4.994 4.320 0.001 0.000 0.304 372 A C -0.353 177.284 177.584 0.088 0.000 1.231 372 A CA -0.300 51.788 52.037 0.086 0.000 0.799 372 A CB 0.145 19.158 19.000 0.022 0.000 1.162 372 A HN 0.806 nan 8.150 nan 0.000 0.486 373 N N 1.419 120.220 118.700 0.167 0.000 2.286 373 N HA -0.008 4.733 4.740 0.001 0.000 0.245 373 N C 0.133 175.787 175.510 0.241 0.000 1.363 373 N CA -0.023 53.118 53.050 0.153 0.000 0.822 373 N CB -0.123 38.443 38.487 0.132 0.000 1.345 373 N HN 0.825 nan 8.380 nan 0.000 0.494 374 W N -0.075 121.252 121.300 0.046 0.000 2.661 374 W HA 0.541 5.201 4.660 0.001 0.000 0.288 374 W C -0.737 175.819 176.519 0.061 0.000 1.014 374 W CA -0.382 56.999 57.345 0.060 0.000 1.396 374 W CB 0.274 29.772 29.460 0.063 0.000 0.963 374 W HN -0.018 nan 8.180 nan 0.000 0.584 375 M N 2.893 122.142 119.600 -0.585 0.000 2.277 375 M HA 0.453 4.933 4.480 0.001 0.000 0.282 375 M C -2.042 174.032 176.300 -0.375 0.000 1.074 375 M CA -0.652 54.254 55.300 -0.656 0.000 0.954 375 M CB 2.128 33.876 32.600 -1.420 0.000 1.672 375 M HN 0.064 nan 8.290 nan 0.000 0.471 376 I N 3.232 123.679 120.570 -0.206 0.000 2.382 376 I HA 0.542 4.712 4.170 0.001 0.000 0.286 376 I C -2.294 173.759 176.117 -0.106 0.000 1.002 376 I CA -1.923 59.298 61.300 -0.130 0.000 1.135 376 I CB 1.197 39.155 38.000 -0.069 0.000 1.288 376 I HN 0.499 nan 8.210 nan 0.000 0.448 377 P HA -0.122 nan 4.420 nan 0.000 0.219 377 P C 0.913 178.193 177.300 -0.033 0.000 1.145 377 P CA 1.072 64.133 63.100 -0.066 0.000 0.813 377 P CB 0.074 31.741 31.700 -0.055 0.000 0.771 382 K N 2.438 122.865 120.400 0.044 0.000 2.511 382 K HA 0.643 4.963 4.320 0.001 0.000 0.206 382 K C 0.623 177.170 176.600 -0.088 0.000 1.333 382 K CA 0.426 56.642 56.287 -0.118 0.000 0.957 382 K CB 1.812 34.247 32.500 -0.108 0.000 1.172 382 K HN 1.275 nan 8.250 nan 0.000 0.547 383 G N 1.654 110.589 108.800 0.224 0.000 2.497 383 G HA2 -0.151 3.810 3.960 0.001 0.000 0.686 383 G HA3 -0.151 3.810 3.960 0.001 0.000 0.686 383 G C 0.084 175.203 174.900 0.364 0.000 1.288 383 G CA -0.204 45.057 45.100 0.267 0.000 0.899 383 G HN 0.009 nan 8.290 nan 0.000 0.608 384 M N 0.531 120.151 119.600 0.033 0.000 2.509 384 M HA 0.386 4.866 4.480 0.001 0.000 0.250 384 M C 1.512 177.815 176.300 0.005 0.000 1.132 384 M CA 1.925 57.154 55.300 -0.119 0.000 1.080 384 M CB -1.226 30.899 32.600 -0.791 0.000 1.408 384 M HN 2.749 nan 8.290 nan 0.000 0.484 385 G N 1.663 110.505 108.800 0.069 0.000 2.596 385 G HA2 -0.327 3.633 3.960 0.001 0.000 0.295 385 G HA3 -0.327 3.633 3.960 0.001 0.000 0.295 385 G C 0.646 175.575 174.900 0.048 0.000 1.240 385 G CA 0.459 45.610 45.100 0.084 0.000 0.985 385 G HN 0.818 nan 8.290 nan 0.000 0.555 386 G N 0.015 108.904 108.800 0.149 0.000 3.189 386 G HA2 0.548 4.508 3.960 0.001 0.000 0.225 386 G HA3 0.548 4.508 3.960 0.001 0.000 0.225 386 G C 1.630 176.637 174.900 0.177 0.000 1.159 386 G CA 1.721 46.960 45.100 0.232 0.000 0.763 386 G HN 1.621 nan 8.290 nan 0.000 0.549 387 A N 0.993 123.867 122.820 0.089 0.000 1.902 387 A HA -0.012 4.308 4.320 0.001 0.000 0.217 387 A C 2.334 179.946 177.584 0.047 0.000 1.181 387 A CA 1.396 53.481 52.037 0.079 0.000 0.623 387 A CB -0.302 18.747 19.000 0.081 0.000 0.818 387 A HN 0.393 nan 8.150 nan 0.000 0.443 388 M N -0.594 118.986 119.600 -0.033 0.000 2.175 388 M HA -0.132 4.349 4.480 0.001 0.000 0.264 388 M C 1.367 177.688 176.300 0.036 0.000 1.063 388 M CA 1.432 56.709 55.300 -0.038 0.000 1.119 388 M CB -0.572 31.946 32.600 -0.137 0.000 1.377 388 M HN 0.394 nan 8.290 nan 0.000 0.415 389 D N 0.623 121.067 120.400 0.072 0.000 2.144 389 D HA -0.080 4.560 4.640 0.001 0.000 0.200 389 D C 2.051 178.461 176.300 0.183 0.000 0.978 389 D CA 1.201 55.296 54.000 0.158 0.000 0.833 389 D CB -0.053 40.911 40.800 0.274 0.000 0.961 389 D HN 0.364 nan 8.370 nan 0.000 0.470 390 L N 0.871 122.200 121.223 0.177 0.000 2.201 390 L HA -0.102 4.238 4.340 0.001 0.000 0.212 390 L C 2.154 179.083 176.870 0.098 0.000 1.105 390 L CA 0.613 55.536 54.840 0.138 0.000 0.775 390 L CB 0.026 42.162 42.059 0.128 0.000 0.913 390 L HN -0.001 nan 8.230 nan 0.000 0.440 391 V N -4.836 115.131 119.914 0.089 0.000 3.376 391 V HA 0.147 4.268 4.120 0.001 0.000 0.313 391 V C 1.803 177.938 176.094 0.069 0.000 1.393 391 V CA 0.525 62.869 62.300 0.072 0.000 1.125 391 V CB 0.074 31.939 31.823 0.069 0.000 1.037 391 V HN 0.358 nan 8.190 nan 0.000 0.440 392 S N -0.378 115.369 115.700 0.079 0.000 2.496 392 S HA 0.135 4.606 4.470 0.001 0.000 0.224 392 S C 1.113 175.746 174.600 0.056 0.000 0.996 392 S CA 0.659 58.903 58.200 0.073 0.000 0.927 392 S CB -0.107 63.151 63.200 0.097 0.000 0.774 392 S HN 0.714 nan 8.310 nan 0.000 0.524 393 S N 0.276 116.009 115.700 0.055 0.000 2.437 393 S HA 0.712 5.182 4.470 0.001 0.000 0.305 393 S C 0.869 175.484 174.600 0.026 0.000 1.109 393 S CA -0.269 57.955 58.200 0.039 0.000 1.099 393 S CB 1.300 64.520 63.200 0.033 0.000 1.004 393 S HN 0.452 nan 8.310 nan 0.000 0.475 394 A N 4.905 127.735 122.820 0.017 0.000 2.172 394 A HA 0.046 4.367 4.320 0.001 0.000 0.216 394 A C 1.871 179.461 177.584 0.010 0.000 1.154 394 A CA 0.981 53.027 52.037 0.015 0.000 0.701 394 A CB -0.294 18.712 19.000 0.010 0.000 0.789 394 A HN 0.891 nan 8.150 nan 0.000 0.465 395 K N -0.462 119.938 120.400 -0.000 0.000 2.296 395 K HA 0.007 4.328 4.320 0.001 0.000 0.200 395 K C -0.130 176.469 176.600 -0.002 0.000 1.048 395 K CA 0.704 56.984 56.287 -0.012 0.000 0.966 395 K CB 0.032 32.503 32.500 -0.047 0.000 0.754 395 K HN 0.329 nan 8.250 nan 0.000 0.466 396 T N 1.746 116.306 114.554 0.010 0.000 2.799 396 T HA 0.117 4.468 4.350 0.001 0.000 0.286 396 T C -0.350 174.366 174.700 0.027 0.000 0.973 396 T CA -0.503 61.611 62.100 0.023 0.000 1.035 396 T CB 1.601 70.488 68.868 0.032 0.000 0.932 396 T HN 0.001 nan 8.240 nan 0.000 0.469 397 K N 3.057 123.473 120.400 0.026 0.000 2.383 397 K HA 0.322 4.642 4.320 0.001 0.000 0.286 397 K C -0.935 175.676 176.600 0.020 0.000 1.051 397 K CA -0.333 55.966 56.287 0.020 0.000 0.974 397 K CB 0.308 32.815 32.500 0.012 0.000 0.968 397 K HN 0.313 nan 8.250 nan 0.000 0.475 398 V N 5.631 125.558 119.914 0.021 0.000 2.347 398 V HA 0.252 4.372 4.120 0.001 0.000 0.280 398 V C -0.532 175.569 176.094 0.012 0.000 1.021 398 V CA -0.846 61.467 62.300 0.023 0.000 0.847 398 V CB 1.546 33.390 31.823 0.034 0.000 0.990 398 V HN 0.499 nan 8.190 nan 0.000 0.444 399 V N 5.978 125.891 119.914 -0.001 0.000 2.409 399 V HA 0.439 4.559 4.120 0.001 0.000 0.291 399 V C -0.078 176.012 176.094 -0.006 0.000 1.020 399 V CA -0.655 61.637 62.300 -0.014 0.000 0.848 399 V CB 1.991 33.783 31.823 -0.051 0.000 0.990 399 V HN 0.570 nan 8.190 nan 0.000 0.430 400 V N 4.573 124.487 119.914 0.001 0.000 2.439 400 V HA 0.524 4.644 4.120 0.001 0.000 0.282 400 V C 0.446 176.538 176.094 -0.004 0.000 1.039 400 V CA -0.204 62.098 62.300 0.005 0.000 0.913 400 V CB 2.104 33.930 31.823 0.006 0.000 0.983 400 V HN 1.038 nan 8.190 nan 0.000 0.460 401 T N 4.232 118.784 114.554 -0.002 0.000 2.791 401 T HA 0.815 5.165 4.350 0.001 0.000 0.288 401 T C -0.712 173.986 174.700 -0.003 0.000 0.999 401 T CA -0.689 61.406 62.100 -0.009 0.000 0.952 401 T CB 1.065 69.927 68.868 -0.011 0.000 0.938 401 T HN 0.746 nan 8.240 nan 0.000 0.444 402 M N 0.475 120.070 119.600 -0.008 0.000 2.603 402 M HA 0.616 5.097 4.480 0.001 0.000 0.275 402 M C -0.900 175.396 176.300 -0.007 0.000 1.226 402 M CA -0.992 54.304 55.300 -0.007 0.000 0.870 402 M CB 2.008 34.601 32.600 -0.011 0.000 1.716 402 M HN 0.526 nan 8.290 nan 0.000 0.482 403 E N 0.861 121.061 120.200 0.001 0.000 2.413 403 E HA -0.009 4.342 4.350 0.001 0.000 0.263 403 E C 0.120 176.744 176.600 0.039 0.000 1.015 403 E CA 0.379 56.790 56.400 0.018 0.000 0.916 403 E CB 0.660 30.369 29.700 0.015 0.000 0.947 403 E HN 0.846 nan 8.360 nan 0.000 0.440 404 H N 1.965 121.037 119.070 0.003 0.000 2.321 404 H HA -0.009 4.547 4.556 0.001 0.000 0.300 404 H C -0.147 175.211 175.328 0.049 0.000 1.087 404 H CA 1.747 57.815 56.048 0.033 0.000 1.319 404 H CB 0.424 30.207 29.762 0.035 0.000 1.379 404 H HN 0.244 nan 8.280 nan 0.000 0.501 405 S N -1.237 114.576 115.700 0.188 0.000 2.599 405 S HA 0.700 5.170 4.470 0.001 0.000 0.287 405 S C -0.606 174.036 174.600 0.069 0.000 1.105 405 S CA -0.538 57.748 58.200 0.143 0.000 0.899 405 S CB 2.110 65.415 63.200 0.176 0.000 1.100 405 S HN 0.555 nan 8.310 nan 0.000 0.482 406 A N 1.590 124.436 122.820 0.044 0.000 2.450 406 A HA 0.598 4.918 4.320 0.001 0.000 0.281 406 A C -0.026 177.565 177.584 0.011 0.000 1.372 406 A CA -0.724 51.325 52.037 0.020 0.000 0.886 406 A CB -0.091 18.915 19.000 0.010 0.000 1.462 406 A HN 0.839 nan 8.150 nan 0.000 0.514 407 K N -0.498 119.904 120.400 0.002 0.000 2.530 407 K HA 0.237 4.557 4.320 0.001 0.000 0.280 407 K C 0.682 177.275 176.600 -0.012 0.000 1.004 407 K CA 0.748 57.033 56.287 -0.003 0.000 1.071 407 K CB -0.578 31.919 32.500 -0.005 0.000 0.876 407 K HN 2.053 nan 8.250 nan 0.000 0.487 408 G N 2.740 111.533 108.800 -0.011 0.000 2.160 408 G HA2 -0.399 3.561 3.960 0.001 0.000 0.251 408 G HA3 -0.399 3.561 3.960 0.001 0.000 0.251 408 G C 0.314 175.196 174.900 -0.030 0.000 1.008 408 G CA 0.497 45.585 45.100 -0.020 0.000 0.724 408 G HN 1.165 nan 8.290 nan 0.000 0.514 409 N N -2.106 116.584 118.700 -0.015 0.000 2.725 409 N HA -0.086 4.655 4.740 0.001 0.000 0.249 409 N C 0.716 176.178 175.510 -0.080 0.000 1.103 409 N CA 1.905 54.948 53.050 -0.012 0.000 0.707 409 N CB -1.148 37.337 38.487 -0.005 0.000 1.043 409 N HN 2.006 nan 8.380 nan 0.000 0.553 410 A N 0.420 123.194 122.820 -0.076 0.000 2.488 410 A HA 0.262 4.583 4.320 0.001 0.000 0.249 410 A C -0.023 177.529 177.584 -0.055 0.000 1.083 410 A CA 0.036 52.000 52.037 -0.122 0.000 0.768 410 A CB 0.020 18.984 19.000 -0.059 0.000 1.017 410 A HN 0.570 nan 8.150 nan 0.000 0.496 411 H N 1.148 120.235 119.070 0.029 0.000 2.815 411 H HA 0.132 4.689 4.556 0.001 0.000 0.350 411 H C 0.795 176.121 175.328 -0.004 0.000 1.080 411 H CA 0.281 56.345 56.048 0.027 0.000 1.433 411 H CB 0.955 30.730 29.762 0.022 0.000 1.432 411 H HN 0.752 nan 8.280 nan 0.000 0.592 412 K N 1.981 122.448 120.400 0.112 0.000 2.387 412 K HA 0.221 4.541 4.320 0.001 0.000 0.197 412 K C -0.054 176.518 176.600 -0.047 0.000 1.127 412 K CA 0.242 56.536 56.287 0.013 0.000 0.950 412 K CB 0.841 33.329 32.500 -0.020 0.000 1.017 412 K HN 0.435 nan 8.250 nan 0.000 0.519 413 I N 3.719 124.226 120.570 -0.106 0.000 2.315 413 I HA 0.256 4.427 4.170 0.001 0.000 0.291 413 I C -0.012 176.009 176.117 -0.160 0.000 1.006 413 I CA -0.307 60.881 61.300 -0.187 0.000 1.265 413 I CB 0.810 38.610 38.000 -0.334 0.000 1.387 413 I HN 0.137 nan 8.210 nan 0.000 0.475 414 M N 2.774 122.290 119.600 -0.139 0.000 3.419 414 M HA 0.455 4.935 4.480 0.001 0.000 0.287 414 M C 0.032 176.268 176.300 -0.106 0.000 1.333 414 M CA -0.662 54.567 55.300 -0.118 0.000 0.843 414 M CB 1.603 34.182 32.600 -0.035 0.000 1.686 414 M HN 0.174 nan 8.290 nan 0.000 0.491 415 E N 1.377 121.533 120.200 -0.073 0.000 2.058 415 E HA 0.031 4.381 4.350 0.001 0.000 0.194 415 E C -0.130 176.460 176.600 -0.017 0.000 0.997 415 E CA 1.823 58.190 56.400 -0.055 0.000 0.801 415 E CB 0.362 30.051 29.700 -0.018 0.000 0.746 415 E HN 0.457 nan 8.360 nan 0.000 0.450 416 K N -0.906 119.493 120.400 -0.002 0.000 2.501 416 K HA 0.326 4.646 4.320 0.001 0.000 0.252 416 K C -1.362 175.242 176.600 0.006 0.000 0.934 416 K CA -0.783 55.513 56.287 0.015 0.000 0.797 416 K CB 1.244 33.758 32.500 0.025 0.000 1.270 416 K HN 0.070 nan 8.250 nan 0.000 0.431 417 C N 2.355 121.659 119.300 0.007 0.000 2.676 417 C HA 0.107 4.567 4.460 0.001 0.000 0.416 417 C C 1.954 176.946 174.990 0.003 0.000 1.299 417 C CA -0.128 58.892 59.018 0.004 0.000 2.048 417 C CB 0.390 28.135 27.740 0.008 0.000 2.713 417 C HN 0.943 nan 8.230 nan 0.000 0.624 418 T N -0.521 114.031 114.554 -0.003 0.000 3.014 418 T HA 0.235 4.586 4.350 0.001 0.000 0.250 418 T C 0.320 175.006 174.700 -0.023 0.000 1.060 418 T CA 0.185 62.280 62.100 -0.008 0.000 1.040 418 T CB -0.067 68.797 68.868 -0.005 0.000 0.971 418 T HN 0.518 nan 8.240 nan 0.000 0.497 419 L N 1.603 122.807 121.223 -0.032 0.000 2.399 419 L HA 0.509 4.850 4.340 0.001 0.000 0.265 419 L C -2.401 174.428 176.870 -0.067 0.000 1.089 419 L CA -2.891 51.909 54.840 -0.066 0.000 0.802 419 L CB 0.624 42.637 42.059 -0.077 0.000 1.180 419 L HN -0.118 nan 8.230 nan 0.000 0.454 420 P HA 0.041 nan 4.420 nan 0.000 0.265 420 P C -0.730 176.605 177.300 0.058 0.000 1.193 420 P CA 0.108 63.160 63.100 -0.080 0.000 0.765 420 P CB 0.309 31.833 31.700 -0.293 0.000 0.823 421 L N 2.648 123.973 121.223 0.170 0.000 2.397 421 L HA 0.091 4.431 4.340 0.001 0.000 0.271 421 L C 1.556 178.663 176.870 0.395 0.000 1.148 421 L CA 0.171 55.135 54.840 0.207 0.000 0.825 421 L CB 0.303 42.426 42.059 0.106 0.000 1.117 421 L HN 0.443 nan 8.230 nan 0.000 0.456 422 T N 0.731 115.477 114.554 0.320 0.000 3.009 422 T HA 0.146 4.497 4.350 0.001 0.000 0.258 422 T C 0.597 175.349 174.700 0.088 0.000 1.063 422 T CA 0.707 62.934 62.100 0.212 0.000 1.139 422 T CB 0.325 69.321 68.868 0.214 0.000 0.890 422 T HN 0.818 nan 8.240 nan 0.000 0.471 423 G N 0.433 109.287 108.800 0.091 0.000 2.632 423 G HA2 0.538 4.499 3.960 0.001 0.000 0.292 423 G HA3 0.538 4.499 3.960 0.001 0.000 0.292 423 G C -1.915 173.021 174.900 0.059 0.000 1.465 423 G CA -0.847 44.292 45.100 0.065 0.000 0.824 423 G HN 0.110 nan 8.290 nan 0.000 0.509 424 K N 0.593 121.026 120.400 0.056 0.000 2.185 424 K HA 0.447 4.767 4.320 0.001 0.000 0.269 424 K C 0.252 176.904 176.600 0.088 0.000 0.987 424 K CA -0.328 55.995 56.287 0.059 0.000 0.865 424 K CB 0.569 33.089 32.500 0.034 0.000 1.090 424 K HN 0.596 nan 8.250 nan 0.000 0.450 425 Q N 2.045 121.898 119.800 0.088 0.000 2.439 425 Q HA -0.257 4.083 4.340 0.001 0.000 0.325 425 Q C 0.326 176.373 176.000 0.078 0.000 1.372 425 Q CA 0.622 56.483 55.803 0.096 0.000 0.909 425 Q CB -2.143 26.654 28.738 0.098 0.000 1.167 425 Q HN 0.865 nan 8.270 nan 0.000 0.418 426 C N -5.033 114.308 119.300 0.069 0.000 3.364 426 C HA 0.427 4.888 4.460 0.001 0.000 0.340 426 C C 0.952 175.972 174.990 0.050 0.000 1.336 426 C CA -0.342 58.712 59.018 0.059 0.000 1.778 426 C CB -0.083 27.695 27.740 0.062 0.000 2.398 426 C HN 0.272 nan 8.230 nan 0.000 0.667 427 V N 3.764 123.705 119.914 0.046 0.000 2.498 427 V HA 0.221 4.341 4.120 0.001 0.000 0.279 427 V C 0.384 176.498 176.094 0.034 0.000 1.048 427 V CA 0.599 62.919 62.300 0.034 0.000 0.967 427 V CB 0.889 32.725 31.823 0.022 0.000 0.988 427 V HN 0.488 nan 8.190 nan 0.000 0.473 428 N N 2.907 121.625 118.700 0.030 0.000 2.368 428 N HA 0.192 4.932 4.740 0.001 0.000 0.178 428 N C 0.505 176.035 175.510 0.033 0.000 1.076 428 N CA -0.017 53.053 53.050 0.032 0.000 0.889 428 N CB 0.494 38.997 38.487 0.027 0.000 1.040 428 N HN 0.626 nan 8.380 nan 0.000 0.463 429 R N 0.493 121.009 120.500 0.027 0.000 2.604 429 R HA 0.470 4.811 4.340 0.001 0.000 0.270 429 R C -2.031 174.291 176.300 0.036 0.000 1.052 429 R CA -0.496 55.626 56.100 0.036 0.000 0.902 429 R CB 1.269 31.578 30.300 0.014 0.000 1.233 429 R HN -0.083 nan 8.270 nan 0.000 0.455 430 I N 5.113 125.727 120.570 0.074 0.000 2.436 430 I HA 0.409 4.580 4.170 0.001 0.000 0.289 430 I C -0.455 175.705 176.117 0.072 0.000 1.010 430 I CA -0.750 60.594 61.300 0.074 0.000 1.098 430 I CB 2.001 40.063 38.000 0.103 0.000 1.266 430 I HN 0.440 nan 8.210 nan 0.000 0.434 431 I N 5.700 126.284 120.570 0.023 0.000 2.389 431 I HA 0.375 4.546 4.170 0.001 0.000 0.288 431 I C 0.376 176.496 176.117 0.005 0.000 0.999 431 I CA -0.193 61.107 61.300 0.000 0.000 1.129 431 I CB 1.927 39.909 38.000 -0.030 0.000 1.288 431 I HN 0.650 nan 8.210 nan 0.000 0.444 432 T N 1.045 115.613 114.554 0.025 0.000 2.807 432 T HA 0.274 4.625 4.350 0.001 0.000 0.277 432 T C 0.901 175.595 174.700 -0.011 0.000 1.006 432 T CA -0.601 61.524 62.100 0.041 0.000 1.006 432 T CB 1.593 70.563 68.868 0.169 0.000 1.274 432 T HN 0.626 nan 8.240 nan 0.000 0.569 433 E N 0.386 120.561 120.200 -0.041 0.000 2.418 433 E HA -0.048 4.302 4.350 0.001 0.000 0.197 433 E C 1.185 177.663 176.600 -0.203 0.000 1.026 433 E CA 0.899 57.184 56.400 -0.192 0.000 0.862 433 E CB -0.080 29.485 29.700 -0.225 0.000 0.799 433 E HN 0.745 nan 8.360 nan 0.000 0.518 434 K N -0.052 120.323 120.400 -0.041 0.000 2.365 434 K HA 0.364 4.685 4.320 0.001 0.000 0.195 434 K C 0.497 177.101 176.600 0.006 0.000 1.079 434 K CA 0.643 56.917 56.287 -0.022 0.000 0.979 434 K CB 1.105 33.497 32.500 -0.180 0.000 0.929 434 K HN 0.139 nan 8.250 nan 0.000 0.523 435 A N 0.672 123.484 122.820 -0.014 0.000 2.604 435 A HA 0.554 4.874 4.320 0.001 0.000 0.295 435 A C -1.487 175.975 177.584 -0.202 0.000 1.067 435 A CA -0.648 51.273 52.037 -0.193 0.000 0.683 435 A CB 1.626 20.375 19.000 -0.419 0.000 1.281 435 A HN -0.106 nan 8.150 nan 0.000 0.407 436 V N 1.116 120.846 119.914 -0.308 0.000 2.448 436 V HA 0.612 4.732 4.120 0.001 0.000 0.295 436 V C -1.103 174.756 176.094 -0.392 0.000 1.025 436 V CA -0.216 61.948 62.300 -0.227 0.000 0.859 436 V CB 0.997 32.751 31.823 -0.114 0.000 0.988 436 V HN 0.677 nan 8.190 nan 0.000 0.431 437 F N 1.709 121.618 119.950 -0.068 0.000 2.495 437 F HA 0.510 5.038 4.527 0.001 0.000 0.327 437 F C 0.382 176.156 175.800 -0.044 0.000 1.103 437 F CA -0.721 57.234 58.000 -0.074 0.000 0.949 437 F CB 1.615 40.553 39.000 -0.103 0.000 1.142 437 F HN 0.401 nan 8.300 nan 0.000 0.457 438 D N 1.996 122.496 120.400 0.166 0.000 2.302 438 D HA 0.448 5.089 4.640 0.001 0.000 0.248 438 D C -0.665 175.701 176.300 0.111 0.000 1.094 438 D CA 0.118 54.183 54.000 0.108 0.000 0.897 438 D CB 1.896 42.742 40.800 0.077 0.000 1.200 438 D HN 0.082 nan 8.370 nan 0.000 0.429 439 V N 2.406 122.362 119.914 0.069 0.000 2.540 439 V HA 0.335 4.455 4.120 0.001 0.000 0.302 439 V C -0.183 175.946 176.094 0.059 0.000 1.035 439 V CA -0.805 61.521 62.300 0.042 0.000 0.873 439 V CB 2.182 34.014 31.823 0.016 0.000 0.992 439 V HN 0.463 nan 8.190 nan 0.000 0.428 440 D N 3.247 123.694 120.400 0.079 0.000 2.646 440 D HA 0.324 4.964 4.640 0.001 0.000 0.245 440 D C 1.060 177.466 176.300 0.176 0.000 1.099 440 D CA -0.654 53.409 54.000 0.105 0.000 0.849 440 D CB 2.429 43.287 40.800 0.097 0.000 1.448 440 D HN 0.632 nan 8.370 nan 0.000 0.489 441 R N 2.886 123.475 120.500 0.147 0.000 2.091 441 R HA -0.128 4.212 4.340 0.001 0.000 0.238 441 R C 1.453 177.838 176.300 0.141 0.000 1.136 441 R CA 0.961 57.159 56.100 0.164 0.000 0.959 441 R CB 0.043 30.390 30.300 0.078 0.000 0.856 441 R HN 0.246 nan 8.270 nan 0.000 0.437 442 K N 0.477 120.936 120.400 0.098 0.000 2.202 442 K HA 0.088 4.408 4.320 0.001 0.000 0.201 442 K C 1.762 178.458 176.600 0.161 0.000 1.051 442 K CA 0.640 56.943 56.287 0.027 0.000 0.977 442 K CB 0.381 32.887 32.500 0.010 0.000 0.792 442 K HN 0.125 nan 8.250 nan 0.000 0.469 443 K N -0.142 120.374 120.400 0.193 0.000 2.356 443 K HA 0.108 4.429 4.320 0.001 0.000 0.195 443 K C 0.805 177.527 176.600 0.203 0.000 1.037 443 K CA 0.502 56.897 56.287 0.180 0.000 1.014 443 K CB 0.846 33.411 32.500 0.109 0.000 0.815 443 K HN 0.290 nan 8.250 nan 0.000 0.507 444 G N 1.632 110.565 108.800 0.220 0.000 2.499 444 G HA2 -0.257 3.703 3.960 0.001 0.000 0.232 444 G HA3 -0.257 3.703 3.960 0.001 0.000 0.232 444 G C -0.729 174.149 174.900 -0.036 0.000 1.251 444 G CA -0.744 44.314 45.100 -0.070 0.000 0.917 444 G HN 0.074 nan 8.290 nan 0.000 0.580 445 L N 0.601 121.786 121.223 -0.063 0.000 2.343 445 L HA 0.691 5.032 4.340 0.001 0.000 0.275 445 L C 0.155 177.137 176.870 0.187 0.000 1.056 445 L CA -0.610 54.239 54.840 0.016 0.000 0.804 445 L CB 1.972 43.941 42.059 -0.151 0.000 1.203 445 L HN 0.637 nan 8.230 nan 0.000 0.440 446 T N 3.011 117.722 114.554 0.261 0.000 2.881 446 T HA 0.320 4.671 4.350 0.001 0.000 0.291 446 T C -0.588 174.279 174.700 0.277 0.000 0.990 446 T CA -0.443 61.817 62.100 0.267 0.000 0.976 446 T CB 1.618 70.577 68.868 0.152 0.000 0.970 446 T HN 0.261 nan 8.240 nan 0.000 0.438 447 L N 5.749 127.099 121.223 0.212 0.000 2.433 447 L HA 0.417 4.757 4.340 0.001 0.000 0.275 447 L C 0.864 177.672 176.870 -0.102 0.000 1.128 447 L CA 0.249 54.973 54.840 -0.194 0.000 0.875 447 L CB -0.159 41.728 42.059 -0.288 0.000 1.171 447 L HN 0.787 nan 8.230 nan 0.000 0.463 448 I N 0.103 120.583 120.570 -0.150 0.000 4.187 448 I HA 0.437 4.608 4.170 0.001 0.000 0.326 448 I C -0.049 176.012 176.117 -0.093 0.000 1.302 448 I CA -0.126 61.127 61.300 -0.077 0.000 1.196 448 I CB 0.200 38.177 38.000 -0.038 0.000 1.095 448 I HN 0.487 nan 8.210 nan 0.000 0.411 449 E N 1.597 121.707 120.200 -0.149 0.000 2.366 449 E HA 0.622 4.972 4.350 0.001 0.000 0.278 449 E C -1.898 174.618 176.600 -0.140 0.000 0.923 449 E CA -0.854 55.479 56.400 -0.111 0.000 0.761 449 E CB 3.350 33.008 29.700 -0.071 0.000 1.231 449 E HN 0.037 nan 8.360 nan 0.000 0.443 450 L N 2.078 123.254 121.223 -0.079 0.000 2.438 450 L HA 0.360 4.701 4.340 0.001 0.000 0.270 450 L C -1.310 175.571 176.870 0.019 0.000 0.972 450 L CA -0.423 54.383 54.840 -0.056 0.000 0.831 450 L CB 1.427 43.444 42.059 -0.071 0.000 1.273 450 L HN 0.716 nan 8.230 nan 0.000 0.405 451 W N 4.628 125.865 121.300 -0.104 0.000 2.347 451 W HA 0.086 4.746 4.660 0.001 0.000 0.333 451 W C 0.342 176.824 176.519 -0.062 0.000 1.383 451 W CA -0.088 57.211 57.345 -0.077 0.000 1.283 451 W CB 0.778 30.195 29.460 -0.072 0.000 1.253 451 W HN 0.807 nan 8.180 nan 0.000 0.563 452 E N 3.669 123.335 120.200 -0.890 0.000 2.452 452 E HA 0.220 4.571 4.350 0.001 0.000 0.261 452 E C 1.010 177.307 176.600 -0.506 0.000 0.987 452 E CA 2.048 58.067 56.400 -0.636 0.000 0.926 452 E CB 0.452 29.763 29.700 -0.649 0.000 0.934 452 E HN 0.697 nan 8.360 nan 0.000 0.452 453 G N 3.470 112.127 108.800 -0.238 0.000 2.317 453 G HA2 -0.264 3.697 3.960 0.001 0.000 0.227 453 G HA3 -0.264 3.697 3.960 0.001 0.000 0.227 453 G C 0.175 175.055 174.900 -0.034 0.000 1.042 453 G CA 0.085 45.120 45.100 -0.109 0.000 0.623 453 G HN 0.489 nan 8.290 nan 0.000 0.509 454 L N 2.036 123.253 121.223 -0.010 0.000 2.453 454 L HA 0.596 4.937 4.340 0.001 0.000 0.261 454 L C 1.360 178.230 176.870 0.001 0.000 1.179 454 L CA 0.156 55.012 54.840 0.026 0.000 0.813 454 L CB 1.152 43.252 42.059 0.068 0.000 1.110 454 L HN 0.497 nan 8.230 nan 0.000 0.466 455 T N -2.287 112.275 114.554 0.014 0.000 2.950 455 T HA 0.325 4.676 4.350 0.001 0.000 0.288 455 T C 0.980 175.707 174.700 0.045 0.000 1.035 455 T CA -0.892 61.221 62.100 0.021 0.000 1.028 455 T CB 1.698 70.581 68.868 0.024 0.000 1.109 455 T HN 0.190 nan 8.240 nan 0.000 0.514 456 V N 0.872 120.827 119.914 0.069 0.000 2.407 456 V HA -0.127 3.993 4.120 0.001 0.000 0.248 456 V C 2.475 178.673 176.094 0.173 0.000 1.055 456 V CA 2.423 64.810 62.300 0.146 0.000 1.049 456 V CB -0.954 30.961 31.823 0.154 0.000 0.662 456 V HN 1.084 nan 8.190 nan 0.000 0.455 457 D N -0.252 120.209 120.400 0.102 0.000 2.178 457 D HA -0.178 4.463 4.640 0.001 0.000 0.202 457 D C 1.789 178.145 176.300 0.093 0.000 0.974 457 D CA 1.093 55.147 54.000 0.089 0.000 0.841 457 D CB -0.066 40.765 40.800 0.052 0.000 0.953 457 D HN 0.411 nan 8.370 nan 0.000 0.478 458 D N 0.063 120.505 120.400 0.070 0.000 2.104 458 D HA -0.142 4.498 4.640 0.001 0.000 0.194 458 D C 2.089 178.418 176.300 0.047 0.000 0.994 458 D CA 0.660 54.688 54.000 0.047 0.000 0.830 458 D CB -0.066 40.746 40.800 0.020 0.000 0.959 458 D HN 0.300 nan 8.370 nan 0.000 0.452 459 I N 1.402 122.014 120.570 0.069 0.000 2.226 459 I HA -0.193 3.977 4.170 0.001 0.000 0.245 459 I C 2.224 178.516 176.117 0.293 0.000 1.100 459 I CA 0.985 62.334 61.300 0.083 0.000 1.374 459 I CB -0.910 37.106 38.000 0.028 0.000 1.057 459 I HN 0.005 nan 8.210 nan 0.000 0.413 460 K N 0.974 121.605 120.400 0.385 0.000 2.063 460 K HA -0.185 4.135 4.320 0.001 0.000 0.208 460 K C 1.990 178.711 176.600 0.202 0.000 1.048 460 K CA 1.361 57.844 56.287 0.327 0.000 0.928 460 K CB -0.134 32.457 32.500 0.151 0.000 0.713 460 K HN 0.364 nan 8.250 nan 0.000 0.442 461 K N 0.018 120.517 120.400 0.164 0.000 2.288 461 K HA 0.012 4.333 4.320 0.001 0.000 0.201 461 K C 1.344 178.090 176.600 0.243 0.000 1.048 461 K CA 0.735 57.120 56.287 0.164 0.000 0.956 461 K CB 0.263 32.828 32.500 0.110 0.000 0.746 461 K HN -0.065 nan 8.250 nan 0.000 0.461 462 S N 0.508 116.339 115.700 0.219 0.000 2.568 462 S HA 0.088 4.559 4.470 0.001 0.000 0.232 462 S C -0.251 174.587 174.600 0.396 0.000 0.975 462 S CA -0.142 58.242 58.200 0.307 0.000 0.949 462 S CB 0.775 64.041 63.200 0.110 0.000 0.829 462 S HN 0.110 nan 8.310 nan 0.000 0.479 463 T N 0.564 115.199 114.554 0.135 0.000 2.881 463 T HA 0.450 4.800 4.350 0.001 0.000 0.290 463 T C 0.746 175.124 174.700 -0.536 0.000 1.000 463 T CA -0.697 61.359 62.100 -0.074 0.000 0.978 463 T CB 1.735 70.726 68.868 0.206 0.000 0.997 463 T HN 0.122 nan 8.240 nan 0.000 0.443 464 G N 0.999 109.352 108.800 -0.745 0.000 3.383 464 G HA2 0.419 4.379 3.960 0.001 0.000 0.251 464 G HA3 0.419 4.379 3.960 0.001 0.000 0.251 464 G C 0.491 175.259 174.900 -0.220 0.000 1.203 464 G CA -0.193 44.539 45.100 -0.612 0.000 0.852 464 G HN 1.039 nan 8.290 nan 0.000 0.531 465 C N -2.228 116.973 119.300 -0.165 0.000 3.321 465 C HA 0.642 5.102 4.460 0.001 0.000 0.329 465 C C -0.885 174.072 174.990 -0.054 0.000 1.394 465 C CA -1.388 57.566 59.018 -0.108 0.000 1.291 465 C CB 1.340 28.992 27.740 -0.146 0.000 1.606 465 C HN 0.077 nan 8.230 nan 0.000 0.463 466 D N 0.589 120.936 120.400 -0.088 0.000 2.358 466 D HA 0.730 5.370 4.640 0.001 0.000 0.244 466 D C -0.387 175.890 176.300 -0.039 0.000 1.163 466 D CA 0.378 54.287 54.000 -0.153 0.000 0.945 466 D CB 0.640 41.351 40.800 -0.149 0.000 1.152 466 D HN 0.671 nan 8.370 nan 0.000 0.451 467 F N -1.715 118.225 119.950 -0.018 0.000 2.654 467 F HA 0.722 5.249 4.527 0.001 0.000 0.308 467 F C -0.739 175.099 175.800 0.062 0.000 1.108 467 F CA -1.595 56.420 58.000 0.025 0.000 0.957 467 F CB 0.595 39.678 39.000 0.139 0.000 1.309 467 F HN 0.273 nan 8.300 nan 0.000 0.446 468 A N 1.239 124.225 122.820 0.277 0.000 2.322 468 A HA 0.707 5.027 4.320 0.001 0.000 0.269 468 A C -0.878 176.902 177.584 0.327 0.000 1.094 468 A CA -0.632 51.523 52.037 0.196 0.000 0.807 468 A CB 0.792 19.875 19.000 0.138 0.000 1.047 468 A HN 0.801 nan 8.150 nan 0.000 0.487 469 V N 1.783 121.824 119.914 0.212 0.000 2.417 469 V HA 0.352 4.473 4.120 0.001 0.000 0.291 469 V C 0.745 176.904 176.094 0.108 0.000 1.024 469 V CA -0.487 61.932 62.300 0.198 0.000 0.861 469 V CB 1.417 33.343 31.823 0.171 0.000 0.985 469 V HN 0.992 nan 8.190 nan 0.000 0.436 470 S N 5.921 121.670 115.700 0.081 0.000 2.549 470 S HA 0.163 4.633 4.470 0.001 0.000 0.286 470 S C -1.125 173.495 174.600 0.034 0.000 1.314 470 S CA -0.690 57.539 58.200 0.049 0.000 1.062 470 S CB 0.955 64.172 63.200 0.029 0.000 0.865 470 S HN 0.657 nan 8.310 nan 0.000 0.498 471 P HA -0.032 nan 4.420 nan 0.000 0.221 471 P C 0.466 177.772 177.300 0.010 0.000 1.145 471 P CA 0.997 64.108 63.100 0.018 0.000 0.795 471 P CB 0.125 31.835 31.700 0.016 0.000 0.775 472 K N -0.208 120.197 120.400 0.008 0.000 2.570 472 K HA 0.119 4.439 4.320 0.001 0.000 0.210 472 K C 0.042 176.637 176.600 -0.008 0.000 1.048 472 K CA -0.654 55.633 56.287 -0.001 0.000 1.167 472 K CB -0.473 32.028 32.500 0.000 0.000 0.892 472 K HN -0.040 nan 8.250 nan 0.000 0.480 473 L N 2.556 123.775 121.223 -0.007 0.000 2.559 473 L HA 0.095 4.436 4.340 0.001 0.000 0.282 473 L C -0.290 176.561 176.870 -0.031 0.000 1.232 473 L CA 0.724 55.551 54.840 -0.020 0.000 0.885 473 L CB 0.259 42.309 42.059 -0.014 0.000 1.131 473 L HN 0.289 nan 8.230 nan 0.000 0.498 474 I N 2.075 122.620 120.570 -0.043 0.000 3.042 474 I HA 0.670 4.841 4.170 0.001 0.000 0.310 474 I C -2.578 173.500 176.117 -0.066 0.000 1.117 474 I CA -2.752 58.518 61.300 -0.050 0.000 1.003 474 I CB 1.835 39.810 38.000 -0.042 0.000 1.228 474 I HN 0.392 nan 8.210 nan 0.000 0.443 475 P HA 0.112 nan 4.420 nan 0.000 0.269 475 P C -0.438 176.816 177.300 -0.076 0.000 1.209 475 P CA -0.194 62.834 63.100 -0.121 0.000 0.776 475 P CB 0.461 32.056 31.700 -0.176 0.000 0.876 476 M N 2.800 122.384 119.600 -0.027 0.000 2.269 476 M HA -0.027 4.454 4.480 0.001 0.000 0.350 476 M C 0.164 176.512 176.300 0.079 0.000 1.429 476 M CA 0.547 55.895 55.300 0.080 0.000 1.063 476 M CB 0.015 32.778 32.600 0.272 0.000 1.841 476 M HN 0.340 nan 8.290 nan 0.000 0.455 477 Q N 3.625 123.453 119.800 0.048 0.000 2.394 477 Q HA 0.208 4.549 4.340 0.001 0.000 0.248 477 Q C -0.932 175.107 176.000 0.066 0.000 0.992 477 Q CA -0.154 55.671 55.803 0.036 0.000 0.888 477 Q CB 0.873 29.616 28.738 0.008 0.000 1.257 477 Q HN 0.557 nan 8.270 nan 0.000 0.462 478 Q N 0.981 120.811 119.800 0.050 0.000 2.305 478 Q HA 0.275 4.615 4.340 0.001 0.000 0.271 478 Q C -1.144 174.856 176.000 0.001 0.000 1.046 478 Q CA -0.577 55.248 55.803 0.035 0.000 0.798 478 Q CB 2.572 31.366 28.738 0.093 0.000 1.286 478 Q HN 0.503 nan 8.270 nan 0.000 0.435 479 V N 3.435 123.325 119.914 -0.040 0.000 2.599 479 V HA 0.037 4.157 4.120 0.001 0.000 0.300 479 V C 0.570 176.677 176.094 0.021 0.000 1.034 479 V CA 0.674 62.967 62.300 -0.010 0.000 1.115 479 V CB 0.666 32.473 31.823 -0.026 0.000 0.934 479 V HN 0.961 nan 8.190 nan 0.000 0.485 480 T N 0.000 114.587 114.554 0.055 0.000 3.816 480 T HA 0.000 4.350 4.350 0.001 0.000 0.228 480 T CA 0.000 62.140 62.100 0.067 0.000 1.349 480 T CB 0.000 68.899 68.868 0.051 0.000 0.612 480 T HN 0.000 nan 8.240 nan 0.000 0.658