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 1ope_1_A DATA FIRST_RESID 1 DATA SEQUENCE TKFYTDAVEA VKDIPNGATV LVGGFGLCGI PENLIGALLK TGVKELTAVS DATA SEQUENCE NNAGVDNFGL GLLLQSKQIK RMISSYVGEN AEFERQYLAG ELEVELTPQG DATA SEQUENCE TLAERIRAGG AGVPAFYTST GYGTLVQEGG SPIKYXXXXX IAIASKPREV DATA SEQUENCE REFNGQHFIL EEAIRGDFAL VKAWKADQAG NVTFRKSARN FNLPMCKAAE DATA SEQUENCE TTVVEVEEIV DIGSFAPEDI HIPKIYVHRL VKGEKYEKRI ERLSVRXXXX DATA SEQUENCE XXXXXXXXXX XVRERIIKRA ALEFEDGMYA NLGIGIPLLA SNFISPNMTV DATA SEQUENCE HLQSENGILG LGPYPLQNEV DADLINAGKE TVTVLPGASY FSSDESFAMI DATA SEQUENCE RGGHVNLTML GAMQVSKYGD LANWMIXXXX VKGMGGAMDL VSSAKTKVVV DATA SEQUENCE TMEHSXXXXA HKIMEKCTLP LTGKQCVNRI ITEKAVFDVD RKKGLTLIEL DATA SEQUENCE WEGLTVDDIK KSTGCDFAVS PKLIPMQQVT T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.741 174.700 0.068 0.000 1.109 1 T CA 0.000 62.134 62.100 0.057 0.000 1.349 1 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 2 K N 2.830 123.263 120.400 0.055 0.000 2.227 2 K HA 0.591 4.979 4.320 0.114 0.000 0.280 2 K C -0.956 175.638 176.600 -0.011 0.000 1.041 2 K CA -0.567 55.763 56.287 0.072 0.000 0.905 2 K CB 0.473 33.021 32.500 0.079 0.000 1.068 2 K HN 0.366 nan 8.250 nan 0.000 0.470 3 F N 3.703 123.656 119.950 0.004 0.000 2.394 3 F HA 0.298 4.894 4.527 0.114 0.000 0.340 3 F C -0.288 175.489 175.800 -0.039 0.000 1.105 3 F CA -0.172 57.869 58.000 0.069 0.000 1.124 3 F CB 0.625 39.641 39.000 0.028 0.000 1.145 3 F HN 0.399 nan 8.300 nan 0.000 0.505 4 Y N -0.300 120.083 120.300 0.137 0.000 2.524 4 Y HA 0.332 4.950 4.550 0.114 0.000 0.344 4 Y C 1.110 177.076 175.900 0.109 0.000 1.012 4 Y CA -1.084 57.079 58.100 0.104 0.000 1.068 4 Y CB 1.880 40.376 38.460 0.061 0.000 1.249 4 Y HN 0.597 nan 8.280 nan 0.000 0.468 5 T N -3.644 111.046 114.554 0.227 0.000 3.014 5 T HA 0.130 4.548 4.350 0.114 0.000 0.250 5 T C -0.162 174.620 174.700 0.137 0.000 1.060 5 T CA 0.254 62.448 62.100 0.156 0.000 1.040 5 T CB 0.072 69.000 68.868 0.100 0.000 0.971 5 T HN 0.461 nan 8.240 nan 0.000 0.497 6 D N 0.142 120.641 120.400 0.165 0.000 2.505 6 D HA 0.698 5.406 4.640 0.114 0.000 0.249 6 D C 1.092 177.447 176.300 0.091 0.000 1.082 6 D CA -0.340 53.726 54.000 0.111 0.000 0.839 6 D CB 1.807 42.664 40.800 0.095 0.000 1.317 6 D HN 0.029 nan 8.370 nan 0.000 0.497 7 A N 2.856 125.696 122.820 0.033 0.000 1.877 7 A HA -0.103 4.285 4.320 0.114 0.000 0.216 7 A C 2.113 179.668 177.584 -0.049 0.000 1.186 7 A CA 1.509 53.535 52.037 -0.019 0.000 0.620 7 A CB -0.738 18.246 19.000 -0.027 0.000 0.822 7 A HN 0.510 nan 8.150 nan 0.000 0.443 8 V N 0.380 120.281 119.914 -0.021 0.000 2.332 8 V HA -0.234 3.954 4.120 0.114 0.000 0.248 8 V C 2.537 178.618 176.094 -0.022 0.000 1.055 8 V CA 2.181 64.464 62.300 -0.029 0.000 1.038 8 V CB -0.701 31.116 31.823 -0.011 0.000 0.651 8 V HN 0.517 nan 8.190 nan 0.000 0.450 9 E N 0.083 120.303 120.200 0.033 0.000 2.204 9 E HA -0.141 4.277 4.350 0.114 0.000 0.195 9 E C 2.277 178.865 176.600 -0.020 0.000 0.990 9 E CA 1.350 57.810 56.400 0.100 0.000 0.821 9 E CB -0.352 29.510 29.700 0.270 0.000 0.750 9 E HN 0.606 nan 8.360 nan 0.000 0.477 10 A N 0.741 123.396 122.820 -0.275 0.000 2.014 10 A HA -0.068 4.320 4.320 0.114 0.000 0.218 10 A C 2.095 179.491 177.584 -0.313 0.000 1.163 10 A CA 1.349 52.966 52.037 -0.701 0.000 0.652 10 A CB 0.024 18.593 19.000 -0.720 0.000 0.808 10 A HN 0.168 nan 8.150 nan 0.000 0.449 11 V N -2.495 117.307 119.914 -0.185 0.000 3.253 11 V HA 0.188 4.376 4.120 0.114 0.000 0.320 11 V C 1.376 177.366 176.094 -0.173 0.000 1.442 11 V CA 0.551 62.744 62.300 -0.179 0.000 1.097 11 V CB -0.498 31.215 31.823 -0.183 0.000 1.008 11 V HN 0.596 nan 8.190 nan 0.000 0.463 12 K N 1.967 122.311 120.400 -0.094 0.000 2.280 12 K HA -0.140 4.248 4.320 0.114 0.000 0.202 12 K C 1.050 177.609 176.600 -0.068 0.000 1.047 12 K CA 1.830 58.077 56.287 -0.066 0.000 0.942 12 K CB -0.326 32.166 32.500 -0.013 0.000 0.739 12 K HN 0.619 nan 8.250 nan 0.000 0.457 13 D N 1.085 121.453 120.400 -0.052 0.000 2.342 13 D HA 0.061 4.769 4.640 0.114 0.000 0.221 13 D C 0.455 176.691 176.300 -0.107 0.000 1.101 13 D CA -0.364 53.629 54.000 -0.011 0.000 0.837 13 D CB -0.298 40.565 40.800 0.105 0.000 0.938 13 D HN 0.237 nan 8.370 nan 0.000 0.508 14 I N 2.463 122.789 120.570 -0.407 0.000 2.618 14 I HA 0.070 4.308 4.170 0.114 0.000 0.284 14 I C -1.795 174.185 176.117 -0.228 0.000 1.146 14 I CA -1.218 59.685 61.300 -0.662 0.000 1.425 14 I CB 0.627 38.132 38.000 -0.824 0.000 1.383 14 I HN -0.112 nan 8.210 nan 0.000 0.562 15 P HA 0.205 nan 4.420 nan 0.000 0.282 15 P C -1.111 176.171 177.300 -0.030 0.000 1.259 15 P CA -0.746 62.339 63.100 -0.024 0.000 0.826 15 P CB 0.691 32.415 31.700 0.039 0.000 1.064 16 N N 0.113 118.801 118.700 -0.021 0.000 2.454 16 N HA 0.186 4.994 4.740 0.114 0.000 0.254 16 N C 1.600 177.108 175.510 -0.004 0.000 1.228 16 N CA 1.532 54.571 53.050 -0.019 0.000 0.900 16 N CB -0.413 38.066 38.487 -0.013 0.000 1.089 16 N HN 0.809 nan 8.380 nan 0.000 0.449 17 G N -0.574 108.223 108.800 -0.005 0.000 2.184 17 G HA2 -0.256 3.773 3.960 0.114 0.000 0.264 17 G HA3 -0.256 3.773 3.960 0.114 0.000 0.264 17 G C 0.339 175.251 174.900 0.019 0.000 0.975 17 G CA 0.453 45.557 45.100 0.006 0.000 0.642 17 G HN 0.928 nan 8.290 nan 0.000 0.536 18 A N -0.183 122.651 122.820 0.023 0.000 2.406 18 A HA 0.634 5.023 4.320 0.114 0.000 0.243 18 A C 0.689 178.307 177.584 0.057 0.000 1.082 18 A CA 1.214 53.287 52.037 0.060 0.000 0.786 18 A CB 0.383 19.433 19.000 0.084 0.000 1.029 18 A HN 0.745 nan 8.150 nan 0.000 0.495 19 T N 1.625 116.230 114.554 0.084 0.000 2.733 19 T HA 0.493 4.911 4.350 0.114 0.000 0.294 19 T C -0.473 174.288 174.700 0.102 0.000 0.956 19 T CA -0.143 61.998 62.100 0.068 0.000 0.987 19 T CB 0.483 69.385 68.868 0.057 0.000 0.920 19 T HN 0.432 nan 8.240 nan 0.000 0.470 20 V N 5.609 125.567 119.914 0.074 0.000 2.487 20 V HA 0.442 4.631 4.120 0.114 0.000 0.298 20 V C -0.103 176.025 176.094 0.058 0.000 1.028 20 V CA -0.986 61.369 62.300 0.092 0.000 0.860 20 V CB 1.616 33.468 31.823 0.048 0.000 0.991 20 V HN 0.744 nan 8.190 nan 0.000 0.427 21 L N 5.069 126.336 121.223 0.073 0.000 2.276 21 L HA 0.600 5.009 4.340 0.114 0.000 0.286 21 L C -0.593 176.301 176.870 0.040 0.000 1.061 21 L CA -0.573 54.295 54.840 0.047 0.000 0.807 21 L CB 1.457 43.553 42.059 0.061 0.000 1.177 21 L HN 0.372 nan 8.230 nan 0.000 0.429 22 V N 2.504 122.422 119.914 0.007 0.000 2.376 22 V HA 0.439 4.627 4.120 0.114 0.000 0.287 22 V C 0.762 176.855 176.094 -0.000 0.000 1.015 22 V CA -0.632 61.670 62.300 0.003 0.000 0.834 22 V CB 1.319 33.128 31.823 -0.024 0.000 1.001 22 V HN 0.897 nan 8.190 nan 0.000 0.428 23 G N 2.588 111.417 108.800 0.049 0.000 2.667 23 G HA2 0.595 4.623 3.960 0.114 0.000 0.250 23 G HA3 0.595 4.623 3.960 0.114 0.000 0.250 23 G C 0.291 175.237 174.900 0.076 0.000 1.212 23 G CA 0.385 45.537 45.100 0.087 0.000 0.874 23 G HN 1.675 nan 8.290 nan 0.000 0.561 24 G N -1.842 107.039 108.800 0.136 0.000 2.592 24 G HA2 0.377 4.405 3.960 0.114 0.000 0.685 24 G HA3 0.377 4.405 3.960 0.114 0.000 0.685 24 G C -1.206 173.818 174.900 0.208 0.000 1.278 24 G CA -0.440 44.747 45.100 0.146 0.000 0.822 24 G HN 1.316 nan 8.290 nan 0.000 0.652 25 F N 2.745 122.749 119.950 0.090 0.000 2.499 25 F HA 0.628 5.223 4.527 0.113 0.000 0.333 25 F C 1.054 176.899 175.800 0.074 0.000 1.138 25 F CA 1.341 59.404 58.000 0.105 0.000 0.945 25 F CB 1.273 40.357 39.000 0.140 0.000 1.181 25 F HN 2.216 nan 8.300 nan 0.000 0.435 26 G N 5.143 113.693 108.800 -0.417 0.000 2.622 26 G HA2 -0.321 3.707 3.960 0.114 0.000 0.307 26 G HA3 -0.321 3.707 3.960 0.114 0.000 0.307 26 G C 0.384 175.276 174.900 -0.013 0.000 1.226 26 G CA 0.389 45.363 45.100 -0.210 0.000 0.997 26 G HN 0.793 nan 8.290 nan 0.000 0.551 27 L N 0.354 121.618 121.223 0.068 0.000 2.769 27 L HA 0.326 4.735 4.340 0.114 0.000 0.240 27 L C 1.151 178.111 176.870 0.150 0.000 1.163 27 L CA -0.292 54.632 54.840 0.140 0.000 0.962 27 L CB 0.541 42.700 42.059 0.167 0.000 1.258 27 L HN 0.532 nan 8.230 nan 0.000 0.513 28 C N 1.394 120.784 119.300 0.150 0.000 2.325 28 C HA 0.586 5.115 4.460 0.114 0.000 0.347 28 C C 1.584 176.661 174.990 0.145 0.000 1.263 28 C CA 0.214 59.319 59.018 0.146 0.000 1.806 28 C CB -0.708 27.134 27.740 0.170 0.000 2.405 28 C HN 0.838 nan 8.230 nan 0.000 0.537 29 G N 6.062 114.932 108.800 0.116 0.000 2.246 29 G HA2 -0.207 3.822 3.960 0.114 0.000 0.273 29 G HA3 -0.207 3.822 3.960 0.114 0.000 0.273 29 G C -0.135 174.849 174.900 0.141 0.000 1.055 29 G CA 0.517 45.692 45.100 0.126 0.000 0.851 29 G HN 1.411 nan 8.290 nan 0.000 0.500 30 I N -1.911 118.742 120.570 0.138 0.000 2.499 30 I HA 0.669 4.907 4.170 0.114 0.000 0.296 30 I C -1.966 174.222 176.117 0.118 0.000 0.992 30 I CA -3.096 58.265 61.300 0.101 0.000 1.297 30 I CB 1.793 39.827 38.000 0.056 0.000 1.410 30 I HN -0.068 nan 8.210 nan 0.000 0.507 31 P HA 0.130 nan 4.420 nan 0.000 0.232 31 P C 0.222 177.536 177.300 0.023 0.000 1.814 31 P CA -0.232 62.927 63.100 0.098 0.000 1.085 31 P CB 0.244 31.989 31.700 0.076 0.000 1.901 32 E N 1.828 122.045 120.200 0.029 0.000 2.153 32 E HA -0.208 4.210 4.350 0.114 0.000 0.194 32 E C 0.896 177.426 176.600 -0.117 0.000 0.988 32 E CA 0.910 57.240 56.400 -0.116 0.000 0.811 32 E CB -0.437 29.216 29.700 -0.080 0.000 0.746 32 E HN 0.274 nan 8.360 nan 0.000 0.466 33 N N 1.095 119.745 118.700 -0.082 0.000 2.173 33 N HA -0.036 4.772 4.740 0.114 0.000 0.184 33 N C 2.186 177.656 175.510 -0.067 0.000 1.025 33 N CA 1.008 53.997 53.050 -0.101 0.000 0.852 33 N CB -0.113 38.301 38.487 -0.121 0.000 0.998 33 N HN 0.240 nan 8.380 nan 0.000 0.427 34 L N 1.200 122.398 121.223 -0.040 0.000 2.131 34 L HA -0.079 4.329 4.340 0.114 0.000 0.210 34 L C 2.263 179.093 176.870 -0.067 0.000 1.092 34 L CA 0.831 55.643 54.840 -0.046 0.000 0.759 34 L CB -0.378 41.668 42.059 -0.021 0.000 0.903 34 L HN 0.115 nan 8.230 nan 0.000 0.435 35 I N -0.079 120.443 120.570 -0.080 0.000 2.394 35 I HA -0.162 4.076 4.170 0.114 0.000 0.251 35 I C 2.542 178.598 176.117 -0.103 0.000 1.136 35 I CA 1.282 62.520 61.300 -0.102 0.000 1.425 35 I CB -0.678 37.232 38.000 -0.150 0.000 1.079 35 I HN 0.270 nan 8.210 nan 0.000 0.425 36 G N 0.382 109.121 108.800 -0.102 0.000 2.448 36 G HA2 -0.123 3.905 3.960 0.114 0.000 0.218 36 G HA3 -0.123 3.905 3.960 0.114 0.000 0.218 36 G C 1.826 176.688 174.900 -0.064 0.000 1.135 36 G CA 0.710 45.761 45.100 -0.082 0.000 0.784 36 G HN 0.467 nan 8.290 nan 0.000 0.543 37 A N 0.311 123.092 122.820 -0.066 0.000 1.929 37 A HA 0.204 4.592 4.320 0.114 0.000 0.216 37 A C 2.260 179.803 177.584 -0.067 0.000 1.176 37 A CA 0.918 52.919 52.037 -0.060 0.000 0.628 37 A CB -0.286 18.675 19.000 -0.064 0.000 0.816 37 A HN 0.283 nan 8.150 nan 0.000 0.444 38 L N -0.306 120.871 121.223 -0.078 0.000 2.141 38 L HA -0.091 4.317 4.340 0.114 0.000 0.209 38 L C 2.372 179.202 176.870 -0.066 0.000 1.094 38 L CA 1.101 55.891 54.840 -0.083 0.000 0.763 38 L CB -0.400 41.605 42.059 -0.089 0.000 0.908 38 L HN 0.371 nan 8.230 nan 0.000 0.437 39 L N -1.156 120.032 121.223 -0.059 0.000 2.056 39 L HA -0.242 4.166 4.340 0.114 0.000 0.207 39 L C 2.511 179.359 176.870 -0.038 0.000 1.078 39 L CA 1.315 56.128 54.840 -0.045 0.000 0.749 39 L CB -0.435 41.600 42.059 -0.040 0.000 0.901 39 L HN 0.231 nan 8.230 nan 0.000 0.433 40 K N -0.425 119.952 120.400 -0.038 0.000 2.025 40 K HA -0.150 4.239 4.320 0.114 0.000 0.207 40 K C 2.120 178.700 176.600 -0.033 0.000 1.049 40 K CA 1.947 58.215 56.287 -0.031 0.000 0.933 40 K CB -0.357 32.127 32.500 -0.027 0.000 0.714 40 K HN 0.426 nan 8.250 nan 0.000 0.438 41 T N -2.161 112.366 114.554 -0.044 0.000 2.915 41 T HA -0.028 4.391 4.350 0.114 0.000 0.269 41 T C 1.585 176.259 174.700 -0.044 0.000 1.071 41 T CA 1.116 63.188 62.100 -0.047 0.000 1.132 41 T CB -0.370 68.458 68.868 -0.067 0.000 0.878 41 T HN 0.416 nan 8.240 nan 0.000 0.479 42 G N 0.658 109.431 108.800 -0.045 0.000 2.155 42 G HA2 -0.257 3.771 3.960 0.114 0.000 0.257 42 G HA3 -0.257 3.771 3.960 0.114 0.000 0.257 42 G C 0.292 175.166 174.900 -0.043 0.000 0.983 42 G CA 0.233 45.310 45.100 -0.038 0.000 0.676 42 G HN 0.995 nan 8.290 nan 0.000 0.528 43 V N 0.766 120.645 119.914 -0.058 0.000 2.814 43 V HA 0.448 4.637 4.120 0.114 0.000 0.307 43 V C 0.802 176.865 176.094 -0.052 0.000 1.089 43 V CA 1.560 63.822 62.300 -0.063 0.000 1.212 43 V CB 0.611 32.375 31.823 -0.099 0.000 0.912 43 V HN 0.875 nan 8.190 nan 0.000 0.497 44 K N 3.199 123.575 120.400 -0.041 0.000 2.283 44 K HA 0.629 5.018 4.320 0.114 0.000 0.257 44 K C -0.057 176.528 176.600 -0.024 0.000 1.066 44 K CA -0.678 55.590 56.287 -0.032 0.000 0.891 44 K CB 0.998 33.483 32.500 -0.025 0.000 1.438 44 K HN 0.416 nan 8.250 nan 0.000 0.464 45 E N 0.443 120.632 120.200 -0.019 0.000 2.476 45 E HA -0.187 4.231 4.350 0.114 0.000 0.251 45 E C -0.838 175.755 176.600 -0.012 0.000 1.130 45 E CA 0.326 56.718 56.400 -0.013 0.000 0.736 45 E CB -1.414 28.280 29.700 -0.009 0.000 1.298 45 E HN 0.340 nan 8.360 nan 0.000 0.400 46 L N 0.320 121.533 121.223 -0.017 0.000 2.417 46 L HA 0.197 4.605 4.340 0.114 0.000 0.268 46 L C 0.877 177.743 176.870 -0.007 0.000 1.158 46 L CA 0.170 55.001 54.840 -0.014 0.000 0.819 46 L CB 0.880 42.924 42.059 -0.024 0.000 1.112 46 L HN -0.075 nan 8.230 nan 0.000 0.458 47 T N 2.503 117.058 114.554 0.002 0.000 2.753 47 T HA 0.465 4.883 4.350 0.114 0.000 0.297 47 T C 0.039 174.740 174.700 0.002 0.000 0.981 47 T CA -0.442 61.659 62.100 0.002 0.000 0.956 47 T CB 0.979 69.852 68.868 0.009 0.000 0.936 47 T HN 0.642 nan 8.240 nan 0.000 0.463 48 A N 4.018 126.834 122.820 -0.007 0.000 2.260 48 A HA 0.589 4.977 4.320 0.114 0.000 0.312 48 A C 0.072 177.640 177.584 -0.026 0.000 1.321 48 A CA -0.579 51.450 52.037 -0.014 0.000 0.928 48 A CB 0.281 19.269 19.000 -0.019 0.000 1.158 48 A HN 0.671 nan 8.150 nan 0.000 0.542 49 V N 3.076 122.976 119.914 -0.024 0.000 2.353 49 V HA 0.542 4.730 4.120 0.114 0.000 0.264 49 V C 0.450 176.491 176.094 -0.088 0.000 1.049 49 V CA 0.111 62.384 62.300 -0.044 0.000 0.896 49 V CB 0.463 32.278 31.823 -0.014 0.000 1.025 49 V HN 0.882 nan 8.190 nan 0.000 0.475 50 S N 3.515 119.128 115.700 -0.146 0.000 2.566 50 S HA 0.327 4.865 4.470 0.114 0.000 0.273 50 S C 0.662 175.074 174.600 -0.314 0.000 1.157 50 S CA -0.644 57.430 58.200 -0.211 0.000 0.938 50 S CB 1.611 64.731 63.200 -0.134 0.000 1.087 50 S HN 0.698 nan 8.310 nan 0.000 0.474 51 N N 4.274 122.660 118.700 -0.523 0.000 2.104 51 N HA -0.037 4.771 4.740 0.114 0.000 0.190 51 N C 0.218 175.555 175.510 -0.287 0.000 1.024 51 N CA 1.876 54.598 53.050 -0.547 0.000 0.853 51 N CB -0.075 37.959 38.487 -0.756 0.000 1.008 51 N HN 0.739 nan 8.380 nan 0.000 0.424 52 N N -2.427 116.117 118.700 -0.260 0.000 2.701 52 N HA 0.557 5.366 4.740 0.114 0.000 0.290 52 N C -0.892 174.488 175.510 -0.217 0.000 1.338 52 N CA -0.315 52.599 53.050 -0.227 0.000 0.799 52 N CB 1.399 39.756 38.487 -0.217 0.000 1.491 52 N HN 0.044 nan 8.380 nan 0.000 0.540 53 A N 0.003 122.667 122.820 -0.261 0.000 2.379 53 A HA 0.575 4.964 4.320 0.114 0.000 0.236 53 A C 1.109 178.629 177.584 -0.106 0.000 1.272 53 A CA 0.494 52.403 52.037 -0.213 0.000 0.886 53 A CB -1.289 17.451 19.000 -0.433 0.000 0.962 53 A HN 0.934 nan 8.150 nan 0.000 0.504 54 G N -0.662 108.086 108.800 -0.086 0.000 2.566 54 G HA2 -0.085 3.943 3.960 0.114 0.000 0.280 54 G HA3 -0.085 3.943 3.960 0.114 0.000 0.280 54 G C 0.389 175.293 174.900 0.007 0.000 1.225 54 G CA 1.065 46.157 45.100 -0.014 0.000 0.966 54 G HN 1.830 nan 8.290 nan 0.000 0.560 55 V N -3.604 116.350 119.914 0.068 0.000 3.164 55 V HA 0.752 4.940 4.120 0.114 0.000 0.313 55 V C 1.262 177.407 176.094 0.085 0.000 1.188 55 V CA 0.622 62.962 62.300 0.067 0.000 1.058 55 V CB 1.366 33.238 31.823 0.081 0.000 1.110 55 V HN 0.713 nan 8.190 nan 0.000 0.453 56 D N 0.900 121.345 120.400 0.076 0.000 2.154 56 D HA -0.182 4.527 4.640 0.114 0.000 0.190 56 D C 0.516 176.871 176.300 0.091 0.000 1.003 56 D CA 2.379 56.425 54.000 0.077 0.000 0.849 56 D CB 0.033 40.870 40.800 0.062 0.000 0.942 56 D HN 0.707 nan 8.370 nan 0.000 0.446 57 N N -0.616 118.156 118.700 0.120 0.000 2.644 57 N HA 0.181 4.990 4.740 0.114 0.000 0.313 57 N C -1.046 174.643 175.510 0.299 0.000 1.863 57 N CA -0.165 52.975 53.050 0.149 0.000 0.918 57 N CB 0.985 39.538 38.487 0.110 0.000 1.320 57 N HN 0.014 nan 8.380 nan 0.000 0.490 58 F N -0.512 119.444 119.950 0.010 0.000 2.725 58 F HA 0.474 5.069 4.527 0.114 0.000 0.309 58 F C 0.683 176.488 175.800 0.007 0.000 1.132 58 F CA 0.300 58.306 58.000 0.010 0.000 0.957 58 F CB 0.826 39.834 39.000 0.013 0.000 1.286 58 F HN 0.274 nan 8.300 nan 0.000 0.440 59 G N 2.673 111.160 108.800 -0.520 0.000 2.547 59 G HA2 -0.310 3.718 3.960 0.114 0.000 0.271 59 G HA3 -0.310 3.718 3.960 0.114 0.000 0.271 59 G C 0.399 175.204 174.900 -0.158 0.000 1.209 59 G CA 0.138 45.070 45.100 -0.279 0.000 0.959 59 G HN 1.023 nan 8.290 nan 0.000 0.563 60 L N 2.755 123.926 121.223 -0.086 0.000 2.353 60 L HA 0.145 4.553 4.340 0.114 0.000 0.220 60 L C 3.114 179.971 176.870 -0.021 0.000 1.133 60 L CA 2.802 57.609 54.840 -0.056 0.000 0.798 60 L CB -1.103 40.929 42.059 -0.044 0.000 0.922 60 L HN 0.923 nan 8.230 nan 0.000 0.445 61 G N -0.777 108.020 108.800 -0.004 0.000 2.446 61 G HA2 -0.260 3.769 3.960 0.114 0.000 0.217 61 G HA3 -0.260 3.769 3.960 0.114 0.000 0.217 61 G C 1.649 176.560 174.900 0.019 0.000 1.168 61 G CA 0.881 46.002 45.100 0.035 0.000 0.771 61 G HN 0.390 nan 8.290 nan 0.000 0.551 62 L N -0.148 121.069 121.223 -0.011 0.000 2.081 62 L HA -0.076 4.332 4.340 0.114 0.000 0.212 62 L C 2.789 179.647 176.870 -0.020 0.000 1.080 62 L CA 0.761 55.591 54.840 -0.017 0.000 0.754 62 L CB -0.340 41.682 42.059 -0.062 0.000 0.893 62 L HN 0.196 nan 8.230 nan 0.000 0.433 63 L N -1.042 120.162 121.223 -0.031 0.000 2.395 63 L HA -0.105 4.304 4.340 0.114 0.000 0.218 63 L C 2.246 179.109 176.870 -0.011 0.000 1.130 63 L CA 0.389 55.212 54.840 -0.028 0.000 0.826 63 L CB -0.128 41.908 42.059 -0.039 0.000 0.941 63 L HN 0.281 nan 8.230 nan 0.000 0.451 64 L N -1.090 120.137 121.223 0.007 0.000 2.127 64 L HA -0.115 4.293 4.340 0.114 0.000 0.203 64 L C 2.561 179.436 176.870 0.008 0.000 1.080 64 L CA 0.525 55.375 54.840 0.016 0.000 0.768 64 L CB -0.240 41.852 42.059 0.056 0.000 0.924 64 L HN 0.195 nan 8.230 nan 0.000 0.444 65 Q N 0.609 120.418 119.800 0.015 0.000 2.096 65 Q HA -0.188 4.221 4.340 0.114 0.000 0.204 65 Q C 2.220 178.221 176.000 0.001 0.000 0.982 65 Q CA 2.115 57.925 55.803 0.012 0.000 0.850 65 Q CB -0.198 28.552 28.738 0.020 0.000 0.901 65 Q HN 0.518 nan 8.270 nan 0.000 0.422 66 S N -0.663 115.034 115.700 -0.005 0.000 2.607 66 S HA 0.055 4.593 4.470 0.114 0.000 0.224 66 S C 0.083 174.676 174.600 -0.013 0.000 0.969 66 S CA 0.231 58.426 58.200 -0.010 0.000 0.927 66 S CB 0.063 63.253 63.200 -0.016 0.000 0.772 66 S HN 0.245 nan 8.310 nan 0.000 0.533 67 K N 0.280 120.673 120.400 -0.012 0.000 3.129 67 K HA -0.210 4.178 4.320 0.114 0.000 0.273 67 K C 0.242 176.831 176.600 -0.018 0.000 1.123 67 K CA 0.974 57.252 56.287 -0.015 0.000 0.800 67 K CB -2.534 29.958 32.500 -0.014 0.000 1.238 67 K HN 0.689 nan 8.250 nan 0.000 0.492 68 Q N -0.336 119.451 119.800 -0.020 0.000 2.360 68 Q HA 0.169 4.577 4.340 0.114 0.000 0.202 68 Q C 0.428 176.414 176.000 -0.024 0.000 0.915 68 Q CA 0.274 56.062 55.803 -0.025 0.000 0.943 68 Q CB 0.487 29.206 28.738 -0.032 0.000 1.064 68 Q HN 0.252 nan 8.270 nan 0.000 0.511 69 I N 0.560 121.118 120.570 -0.020 0.000 2.412 69 I HA 0.142 4.380 4.170 0.114 0.000 0.296 69 I C 0.768 176.874 176.117 -0.019 0.000 0.987 69 I CA -0.040 61.249 61.300 -0.018 0.000 1.180 69 I CB 1.632 39.626 38.000 -0.011 0.000 1.340 69 I HN 0.009 nan 8.210 nan 0.000 0.455 70 K N 5.399 125.790 120.400 -0.016 0.000 2.214 70 K HA 0.179 4.568 4.320 0.114 0.000 0.201 70 K C 0.680 177.269 176.600 -0.018 0.000 1.049 70 K CA 0.375 56.653 56.287 -0.015 0.000 0.978 70 K CB 0.962 33.456 32.500 -0.010 0.000 0.842 70 K HN 0.631 nan 8.250 nan 0.000 0.474 71 R N 0.437 120.928 120.500 -0.015 0.000 2.698 71 R HA 0.359 4.767 4.340 0.114 0.000 0.275 71 R C -1.530 174.762 176.300 -0.015 0.000 1.001 71 R CA -0.593 55.496 56.100 -0.018 0.000 0.896 71 R CB 1.548 31.841 30.300 -0.012 0.000 1.218 71 R HN 0.032 nan 8.270 nan 0.000 0.462 72 M N 4.647 124.237 119.600 -0.017 0.000 2.465 72 M HA 0.459 5.008 4.480 0.114 0.000 0.316 72 M C -0.772 175.511 176.300 -0.028 0.000 1.121 72 M CA -0.773 54.521 55.300 -0.009 0.000 0.934 72 M CB 2.350 34.974 32.600 0.040 0.000 1.692 72 M HN 0.449 nan 8.290 nan 0.000 0.444 73 I N 1.961 122.508 120.570 -0.039 0.000 2.405 73 I HA 0.388 4.627 4.170 0.114 0.000 0.280 73 I C -0.612 175.457 176.117 -0.081 0.000 1.027 73 I CA -0.094 61.178 61.300 -0.046 0.000 1.161 73 I CB 1.253 39.235 38.000 -0.030 0.000 1.300 73 I HN 0.611 nan 8.210 nan 0.000 0.463 74 S N 1.926 117.573 115.700 -0.090 0.000 2.627 74 S HA 0.378 4.917 4.470 0.114 0.000 0.283 74 S C 0.576 175.117 174.600 -0.099 0.000 1.127 74 S CA -0.570 57.551 58.200 -0.131 0.000 0.863 74 S CB 2.119 65.222 63.200 -0.162 0.000 1.121 74 S HN 0.686 nan 8.310 nan 0.000 0.479 75 S N -0.023 115.625 115.700 -0.088 0.000 2.527 75 S HA 0.257 4.795 4.470 0.114 0.000 0.227 75 S C -0.185 174.458 174.600 0.072 0.000 1.059 75 S CA 0.001 58.193 58.200 -0.014 0.000 0.919 75 S CB -0.063 63.145 63.200 0.014 0.000 0.805 75 S HN 0.706 nan 8.310 nan 0.000 0.500 76 Y N 1.592 121.822 120.300 -0.117 0.000 2.396 76 Y HA 0.536 5.154 4.550 0.113 0.000 0.332 76 Y C -0.258 175.498 175.900 -0.240 0.000 1.034 76 Y CA -1.039 56.991 58.100 -0.117 0.000 1.057 76 Y CB 2.206 40.617 38.460 -0.082 0.000 1.220 76 Y HN 0.071 nan 8.280 nan 0.000 0.440 77 V N 2.741 122.127 119.914 -0.880 0.000 3.159 77 V HA 0.603 4.791 4.120 0.114 0.000 0.333 77 V C 0.786 176.296 176.094 -0.973 0.000 1.424 77 V CA 0.271 61.982 62.300 -0.983 0.000 1.125 77 V CB -0.092 30.901 31.823 -1.382 0.000 1.075 77 V HN 0.877 nan 8.190 nan 0.000 0.482 78 G N 0.205 108.264 108.800 -1.234 0.000 2.653 78 G HA2 0.449 4.477 3.960 0.114 0.000 0.265 78 G HA3 0.449 4.477 3.960 0.114 0.000 0.265 78 G C 0.298 175.072 174.900 -0.210 0.000 1.237 78 G CA 0.202 44.950 45.100 -0.586 0.000 0.946 78 G HN 0.523 nan 8.290 nan 0.000 0.522 79 E N -1.573 118.603 120.200 -0.040 0.000 2.791 79 E HA -0.181 4.237 4.350 0.114 0.000 0.271 79 E C -0.007 176.593 176.600 -0.001 0.000 1.044 79 E CA 1.175 57.584 56.400 0.015 0.000 0.814 79 E CB -1.226 28.509 29.700 0.058 0.000 1.400 79 E HN 0.451 nan 8.360 nan 0.000 0.423 80 N N -1.156 117.539 118.700 -0.010 0.000 2.607 80 N HA 0.478 5.286 4.740 0.114 0.000 0.271 80 N C 0.463 176.049 175.510 0.127 0.000 1.142 80 N CA 0.524 53.602 53.050 0.047 0.000 0.810 80 N CB 0.796 39.295 38.487 0.020 0.000 1.306 80 N HN 0.044 nan 8.380 nan 0.000 0.536 81 A N 2.325 125.203 122.820 0.097 0.000 1.877 81 A HA -0.154 4.234 4.320 0.114 0.000 0.216 81 A C 1.780 179.428 177.584 0.107 0.000 1.186 81 A CA 1.752 53.847 52.037 0.096 0.000 0.620 81 A CB -0.390 18.645 19.000 0.058 0.000 0.822 81 A HN 0.667 nan 8.150 nan 0.000 0.443 82 E N -0.590 119.668 120.200 0.096 0.000 2.160 82 E HA -0.195 4.223 4.350 0.114 0.000 0.195 82 E C 1.563 178.211 176.600 0.080 0.000 0.991 82 E CA 1.502 57.944 56.400 0.070 0.000 0.810 82 E CB -0.531 29.204 29.700 0.057 0.000 0.742 82 E HN 0.576 nan 8.360 nan 0.000 0.466 83 F N 1.536 121.491 119.950 0.009 0.000 2.026 83 F HA -0.180 4.414 4.527 0.113 0.000 0.296 83 F C 2.249 178.085 175.800 0.059 0.000 1.133 83 F CA 2.391 60.396 58.000 0.008 0.000 1.188 83 F CB -0.712 38.271 39.000 -0.028 0.000 0.968 83 F HN 0.141 nan 8.300 nan 0.000 0.476 84 E N 0.175 120.589 120.200 0.358 0.000 2.114 84 E HA -0.326 4.092 4.350 0.114 0.000 0.199 84 E C 2.544 179.169 176.600 0.042 0.000 1.008 84 E CA 1.553 58.113 56.400 0.266 0.000 0.810 84 E CB -0.320 29.528 29.700 0.246 0.000 0.739 84 E HN 0.456 nan 8.360 nan 0.000 0.456 85 R N 0.096 120.603 120.500 0.011 0.000 2.070 85 R HA -0.173 4.235 4.340 0.114 0.000 0.233 85 R C 2.470 178.732 176.300 -0.064 0.000 1.137 85 R CA 1.942 58.024 56.100 -0.029 0.000 0.945 85 R CB -0.095 30.197 30.300 -0.014 0.000 0.845 85 R HN 0.278 nan 8.270 nan 0.000 0.430 86 Q N -0.984 118.761 119.800 -0.092 0.000 2.084 86 Q HA -0.229 4.180 4.340 0.114 0.000 0.202 86 Q C 1.853 177.816 176.000 -0.062 0.000 0.978 86 Q CA 1.753 57.500 55.803 -0.094 0.000 0.844 86 Q CB -0.241 28.419 28.738 -0.128 0.000 0.898 86 Q HN 0.370 nan 8.270 nan 0.000 0.426 87 Y N 1.177 121.288 120.300 -0.316 0.000 2.070 87 Y HA -0.176 4.442 4.550 0.113 0.000 0.279 87 Y C 1.714 177.581 175.900 -0.055 0.000 1.134 87 Y CA 1.341 59.300 58.100 -0.234 0.000 1.113 87 Y CB -0.529 37.673 38.460 -0.430 0.000 0.981 87 Y HN 0.013 nan 8.280 nan 0.000 0.487 88 L N 0.065 121.175 121.223 -0.188 0.000 2.549 88 L HA -0.124 4.284 4.340 0.114 0.000 0.230 88 L C 2.112 178.782 176.870 -0.334 0.000 1.162 88 L CA 0.934 55.548 54.840 -0.377 0.000 0.834 88 L CB -0.661 41.228 42.059 -0.284 0.000 0.947 88 L HN 0.364 nan 8.230 nan 0.000 0.452 89 A N -0.966 121.757 122.820 -0.161 0.000 2.348 89 A HA 0.423 4.811 4.320 0.114 0.000 0.224 89 A C 1.689 179.244 177.584 -0.048 0.000 1.227 89 A CA 0.553 52.517 52.037 -0.122 0.000 0.885 89 A CB 0.113 19.065 19.000 -0.080 0.000 0.933 89 A HN 0.423 nan 8.150 nan 0.000 0.506 90 G N -0.373 108.451 108.800 0.039 0.000 2.159 90 G HA2 -0.275 3.754 3.960 0.114 0.000 0.256 90 G HA3 -0.275 3.754 3.960 0.114 0.000 0.256 90 G C 0.554 175.489 174.900 0.058 0.000 0.977 90 G CA 0.686 45.854 45.100 0.112 0.000 0.652 90 G HN 0.555 nan 8.290 nan 0.000 0.531 91 E N -1.357 118.858 120.200 0.025 0.000 2.250 91 E HA 0.302 4.720 4.350 0.114 0.000 0.192 91 E C 0.744 177.342 176.600 -0.004 0.000 0.986 91 E CA 0.463 56.864 56.400 0.001 0.000 0.849 91 E CB 0.364 30.051 29.700 -0.021 0.000 0.797 91 E HN 0.453 nan 8.360 nan 0.000 0.482 92 L N 1.001 122.225 121.223 0.001 0.000 2.408 92 L HA 0.329 4.737 4.340 0.114 0.000 0.268 92 L C -1.237 175.641 176.870 0.014 0.000 0.986 92 L CA -0.561 54.258 54.840 -0.035 0.000 0.820 92 L CB 2.011 43.981 42.059 -0.147 0.000 1.303 92 L HN -0.232 nan 8.230 nan 0.000 0.411 93 E N 3.239 123.434 120.200 -0.009 0.000 2.231 93 E HA 0.661 5.079 4.350 0.114 0.000 0.277 93 E C -1.367 175.198 176.600 -0.059 0.000 0.999 93 E CA -0.757 55.648 56.400 0.008 0.000 0.827 93 E CB 2.233 31.935 29.700 0.003 0.000 1.101 93 E HN 0.423 nan 8.360 nan 0.000 0.393 94 V N 2.658 122.528 119.914 -0.073 0.000 2.612 94 V HA 0.154 4.342 4.120 0.114 0.000 0.301 94 V C -0.840 175.218 176.094 -0.061 0.000 1.059 94 V CA -0.826 61.378 62.300 -0.160 0.000 0.886 94 V CB 1.798 33.283 31.823 -0.563 0.000 1.007 94 V HN 0.657 nan 8.190 nan 0.000 0.426 95 E N 5.013 125.192 120.200 -0.035 0.000 2.055 95 E HA 0.460 4.878 4.350 0.114 0.000 0.274 95 E C -0.910 175.685 176.600 -0.008 0.000 0.949 95 E CA -0.468 55.929 56.400 -0.004 0.000 0.775 95 E CB 1.706 31.401 29.700 -0.008 0.000 1.097 95 E HN 0.531 nan 8.360 nan 0.000 0.404 96 L N 3.301 124.543 121.223 0.031 0.000 2.361 96 L HA 0.200 4.608 4.340 0.114 0.000 0.278 96 L C 0.073 176.935 176.870 -0.014 0.000 1.113 96 L CA 0.215 55.074 54.840 0.032 0.000 0.849 96 L CB 0.419 42.569 42.059 0.152 0.000 1.155 96 L HN 0.441 nan 8.230 nan 0.000 0.452 97 T N 3.836 118.362 114.554 -0.046 0.000 2.848 97 T HA 0.369 4.787 4.350 0.114 0.000 0.285 97 T C -2.526 172.119 174.700 -0.092 0.000 0.995 97 T CA -1.603 60.459 62.100 -0.063 0.000 0.970 97 T CB 1.975 70.820 68.868 -0.038 0.000 0.976 97 T HN 0.236 nan 8.240 nan 0.000 0.441 98 P HA 0.064 nan 4.420 nan 0.000 0.265 98 P C 0.864 178.068 177.300 -0.160 0.000 1.193 98 P CA 0.071 63.078 63.100 -0.155 0.000 0.765 98 P CB 0.603 32.216 31.700 -0.145 0.000 0.823 99 Q N 3.007 122.686 119.800 -0.201 0.000 2.077 99 Q HA -0.204 4.204 4.340 0.114 0.000 0.206 99 Q C 2.083 177.696 176.000 -0.645 0.000 0.989 99 Q CA 2.421 58.072 55.803 -0.254 0.000 0.853 99 Q CB -0.823 27.839 28.738 -0.127 0.000 0.907 99 Q HN 0.693 nan 8.270 nan 0.000 0.418 100 G N -0.946 107.106 108.800 -1.246 0.000 2.422 100 G HA2 -0.221 3.807 3.960 0.114 0.000 0.218 100 G HA3 -0.221 3.807 3.960 0.114 0.000 0.218 100 G C 1.313 176.060 174.900 -0.256 0.000 1.146 100 G CA 1.216 45.686 45.100 -1.051 0.000 0.769 100 G HN 0.365 nan 8.290 nan 0.000 0.547 101 T N 0.935 115.410 114.554 -0.131 0.000 2.812 101 T HA -0.064 4.355 4.350 0.114 0.000 0.264 101 T C 2.226 176.982 174.700 0.092 0.000 1.042 101 T CA 0.961 63.099 62.100 0.063 0.000 1.140 101 T CB -0.180 68.714 68.868 0.044 0.000 0.870 101 T HN 0.123 nan 8.240 nan 0.000 0.445 102 L N 1.681 122.930 121.223 0.043 0.000 2.012 102 L HA 0.001 4.409 4.340 0.114 0.000 0.210 102 L C 2.601 179.602 176.870 0.217 0.000 1.073 102 L CA 2.043 56.961 54.840 0.130 0.000 0.748 102 L CB -1.129 41.016 42.059 0.144 0.000 0.891 102 L HN 0.226 nan 8.230 nan 0.000 0.431 103 A N -1.002 121.931 122.820 0.187 0.000 1.877 103 A HA -0.238 4.150 4.320 0.114 0.000 0.216 103 A C 2.270 179.848 177.584 -0.010 0.000 1.186 103 A CA 1.707 53.766 52.037 0.035 0.000 0.620 103 A CB -0.736 18.115 19.000 -0.248 0.000 0.822 103 A HN 0.522 nan 8.150 nan 0.000 0.443 104 E N 0.051 120.237 120.200 -0.023 0.000 2.106 104 E HA -0.132 4.286 4.350 0.114 0.000 0.192 104 E C 2.149 178.740 176.600 -0.016 0.000 0.984 104 E CA 1.320 57.638 56.400 -0.137 0.000 0.806 104 E CB -0.215 29.317 29.700 -0.280 0.000 0.750 104 E HN 0.590 nan 8.360 nan 0.000 0.458 105 R N -0.353 120.279 120.500 0.220 0.000 2.092 105 R HA -0.028 4.380 4.340 0.114 0.000 0.231 105 R C 2.417 178.805 176.300 0.145 0.000 1.119 105 R CA 1.430 57.705 56.100 0.291 0.000 0.970 105 R CB -0.307 30.122 30.300 0.216 0.000 0.864 105 R HN 0.269 nan 8.270 nan 0.000 0.440 106 I N 0.211 120.843 120.570 0.104 0.000 2.202 106 I HA -0.255 3.983 4.170 0.114 0.000 0.242 106 I C 2.758 178.889 176.117 0.023 0.000 1.091 106 I CA 1.068 62.413 61.300 0.075 0.000 1.368 106 I CB -0.247 37.821 38.000 0.114 0.000 1.058 106 I HN 0.118 nan 8.210 nan 0.000 0.410 107 R N 1.436 121.924 120.500 -0.020 0.000 2.091 107 R HA -0.222 4.186 4.340 0.114 0.000 0.238 107 R C 2.291 178.565 176.300 -0.044 0.000 1.136 107 R CA 1.807 57.867 56.100 -0.066 0.000 0.959 107 R CB -0.306 29.922 30.300 -0.120 0.000 0.856 107 R HN 0.365 nan 8.270 nan 0.000 0.437 108 A N 0.319 123.126 122.820 -0.022 0.000 1.933 108 A HA -0.048 4.340 4.320 0.114 0.000 0.218 108 A C 2.364 179.979 177.584 0.051 0.000 1.175 108 A CA 1.523 53.576 52.037 0.027 0.000 0.628 108 A CB -1.130 17.956 19.000 0.143 0.000 0.814 108 A HN 0.597 nan 8.150 nan 0.000 0.444 109 G N -0.991 107.843 108.800 0.058 0.000 2.479 109 G HA2 0.088 4.117 3.960 0.114 0.000 0.220 109 G HA3 0.088 4.117 3.960 0.114 0.000 0.220 109 G C 1.174 176.100 174.900 0.043 0.000 1.115 109 G CA 1.207 46.338 45.100 0.052 0.000 0.757 109 G HN 0.792 nan 8.290 nan 0.000 0.560 110 G N -0.804 108.013 108.800 0.030 0.000 3.192 110 G HA2 0.404 4.432 3.960 0.114 0.000 0.239 110 G HA3 0.404 4.432 3.960 0.114 0.000 0.239 110 G C 1.104 176.040 174.900 0.061 0.000 1.084 110 G CA 0.938 46.065 45.100 0.044 0.000 0.784 110 G HN 0.515 nan 8.290 nan 0.000 0.540 111 A N -0.204 122.639 122.820 0.037 0.000 2.430 111 A HA 0.535 4.923 4.320 0.114 0.000 0.243 111 A C 1.732 179.338 177.584 0.037 0.000 1.254 111 A CA 0.910 52.969 52.037 0.036 0.000 0.914 111 A CB -0.245 18.754 19.000 -0.001 0.000 0.998 111 A HN 1.384 nan 8.150 nan 0.000 0.515 112 G N -0.908 107.918 108.800 0.043 0.000 2.176 112 G HA2 -0.178 3.850 3.960 0.114 0.000 0.252 112 G HA3 -0.178 3.850 3.960 0.114 0.000 0.252 112 G C 0.009 174.932 174.900 0.038 0.000 1.024 112 G CA 0.313 45.437 45.100 0.039 0.000 0.755 112 G HN 0.873 nan 8.290 nan 0.000 0.507 113 V N 1.747 121.689 119.914 0.046 0.000 2.313 113 V HA 0.354 4.542 4.120 0.114 0.000 0.278 113 V C -0.201 175.943 176.094 0.082 0.000 1.017 113 V CA -0.700 61.638 62.300 0.063 0.000 0.823 113 V CB 1.723 33.587 31.823 0.069 0.000 1.010 113 V HN 0.182 nan 8.190 nan 0.000 0.443 114 P HA 0.118 nan 4.420 nan 0.000 0.225 114 P C 0.234 177.548 177.300 0.023 0.000 1.156 114 P CA 0.802 63.925 63.100 0.038 0.000 0.787 114 P CB 0.820 32.531 31.700 0.018 0.000 0.802 115 A N -0.835 122.008 122.820 0.038 0.000 2.590 115 A HA 0.617 5.005 4.320 0.114 0.000 0.294 115 A C -1.439 176.137 177.584 -0.013 0.000 1.046 115 A CA -0.684 51.304 52.037 -0.081 0.000 0.684 115 A CB 0.353 19.245 19.000 -0.179 0.000 1.279 115 A HN 0.109 nan 8.150 nan 0.000 0.415 116 F N -1.422 118.413 119.950 -0.191 0.000 2.745 116 F HA 0.858 5.462 4.527 0.129 0.000 0.316 116 F C -1.706 173.926 175.800 -0.279 0.000 1.155 116 F CA -1.403 56.488 58.000 -0.182 0.000 0.937 116 F CB 0.766 39.714 39.000 -0.086 0.000 1.361 116 F HN 0.492 nan 8.300 nan 0.000 0.472 117 Y N 0.180 120.541 120.300 0.101 0.000 2.387 117 Y HA 0.654 5.218 4.550 0.024 0.000 0.336 117 Y C 0.321 176.365 175.900 0.240 0.000 1.067 117 Y CA -0.529 57.599 58.100 0.046 0.000 1.114 117 Y CB 2.086 40.507 38.460 -0.065 0.000 1.208 117 Y HN 0.887 nan 8.280 nan 0.000 0.458 118 T N -0.167 114.669 114.554 0.469 0.000 2.894 118 T HA 0.210 4.628 4.350 0.114 0.000 0.309 118 T C 0.561 175.605 174.700 0.573 0.000 1.208 118 T CA -0.383 62.029 62.100 0.520 0.000 1.016 118 T CB 1.651 70.792 68.868 0.455 0.000 1.192 118 T HN 0.596 nan 8.240 nan 0.000 0.491 119 S N 1.499 117.524 115.700 0.542 0.000 2.406 119 S HA 0.077 4.615 4.470 0.114 0.000 0.228 119 S C 0.871 175.592 174.600 0.202 0.000 1.020 119 S CA 0.929 59.268 58.200 0.232 0.000 0.965 119 S CB -0.388 62.888 63.200 0.127 0.000 0.798 119 S HN 0.868 nan 8.310 nan 0.000 0.488 120 T N 1.913 116.586 114.554 0.199 0.000 2.822 120 T HA 0.390 4.808 4.350 0.114 0.000 0.288 120 T C 1.166 175.924 174.700 0.098 0.000 0.991 120 T CA 0.804 62.981 62.100 0.128 0.000 1.176 120 T CB 0.286 69.218 68.868 0.107 0.000 0.951 120 T HN 0.667 nan 8.240 nan 0.000 0.526 121 G N 2.591 111.420 108.800 0.047 0.000 2.176 121 G HA2 -0.282 3.747 3.960 0.114 0.000 0.253 121 G HA3 -0.282 3.747 3.960 0.114 0.000 0.253 121 G C 0.025 174.947 174.900 0.036 0.000 0.979 121 G CA 0.038 45.138 45.100 0.000 0.000 0.641 121 G HN 0.853 nan 8.290 nan 0.000 0.530 122 Y N 1.215 121.525 120.300 0.016 0.000 2.511 122 Y HA 0.363 4.978 4.550 0.109 0.000 0.332 122 Y C 1.482 177.381 175.900 -0.003 0.000 1.177 122 Y CA 0.885 58.992 58.100 0.011 0.000 1.422 122 Y CB 0.789 39.251 38.460 0.003 0.000 1.271 122 Y HN 1.454 nan 8.280 nan 0.000 0.550 123 G N 3.181 111.303 108.800 -1.129 0.000 2.148 123 G HA2 -0.263 3.765 3.960 0.114 0.000 0.254 123 G HA3 -0.263 3.765 3.960 0.114 0.000 0.254 123 G C 0.158 174.882 174.900 -0.293 0.000 0.981 123 G CA 0.735 45.354 45.100 -0.801 0.000 0.670 123 G HN 1.250 nan 8.290 nan 0.000 0.528 124 T N -3.340 111.116 114.554 -0.163 0.000 2.724 124 T HA 0.682 5.100 4.350 0.114 0.000 0.274 124 T C 1.473 176.189 174.700 0.026 0.000 0.984 124 T CA -0.199 61.897 62.100 -0.006 0.000 1.024 124 T CB 0.950 69.843 68.868 0.042 0.000 1.320 124 T HN 0.310 nan 8.240 nan 0.000 0.555 125 L N 0.912 122.216 121.223 0.134 0.000 2.549 125 L HA 0.016 4.424 4.340 0.114 0.000 0.229 125 L C 2.520 179.438 176.870 0.079 0.000 1.158 125 L CA 0.280 55.196 54.840 0.127 0.000 0.842 125 L CB -0.704 41.492 42.059 0.228 0.000 0.952 125 L HN 0.499 nan 8.230 nan 0.000 0.452 126 V N -0.423 119.511 119.914 0.033 0.000 2.323 126 V HA -0.251 3.937 4.120 0.114 0.000 0.244 126 V C 2.480 178.579 176.094 0.008 0.000 1.041 126 V CA 1.754 64.054 62.300 -0.001 0.000 1.025 126 V CB -0.445 31.349 31.823 -0.050 0.000 0.656 126 V HN 0.528 nan 8.190 nan 0.000 0.451 127 Q N 0.284 120.087 119.800 0.004 0.000 2.049 127 Q HA -0.199 4.209 4.340 0.114 0.000 0.198 127 Q C 2.147 178.154 176.000 0.013 0.000 0.971 127 Q CA 1.776 57.591 55.803 0.021 0.000 0.833 127 Q CB -0.042 28.703 28.738 0.012 0.000 0.896 127 Q HN 0.731 nan 8.270 nan 0.000 0.434 128 E N -0.111 120.086 120.200 -0.005 0.000 2.204 128 E HA 0.040 4.459 4.350 0.114 0.000 0.194 128 E C 0.913 177.520 176.600 0.012 0.000 0.989 128 E CA 0.405 56.805 56.400 -0.001 0.000 0.824 128 E CB -0.037 29.657 29.700 -0.010 0.000 0.756 128 E HN 0.526 nan 8.360 nan 0.000 0.477 129 G N -0.501 108.312 108.800 0.021 0.000 2.782 129 G HA2 -0.105 3.923 3.960 0.114 0.000 0.228 129 G HA3 -0.105 3.923 3.960 0.114 0.000 0.228 129 G C 0.632 175.548 174.900 0.027 0.000 1.372 129 G CA -0.360 44.754 45.100 0.023 0.000 0.862 129 G HN 0.707 nan 8.290 nan 0.000 0.547 130 G N -2.271 106.540 108.800 0.018 0.000 2.176 130 G HA2 0.069 4.097 3.960 0.114 0.000 0.232 130 G HA3 0.069 4.097 3.960 0.114 0.000 0.232 130 G C 0.581 175.488 174.900 0.013 0.000 0.986 130 G CA 1.049 46.155 45.100 0.010 0.000 0.643 130 G HN 2.059 nan 8.290 nan 0.000 0.522 131 S N 1.872 117.595 115.700 0.038 0.000 2.584 131 S HA 0.581 5.119 4.470 0.114 0.000 0.273 131 S C -2.271 172.330 174.600 0.002 0.000 1.311 131 S CA -0.875 57.358 58.200 0.056 0.000 1.034 131 S CB 1.693 64.976 63.200 0.139 0.000 0.939 131 S HN 0.236 nan 8.310 nan 0.000 0.513 132 P HA 0.369 nan 4.420 nan 0.000 0.280 132 P C 0.070 177.356 177.300 -0.023 0.000 1.244 132 P CA -0.300 62.683 63.100 -0.196 0.000 0.784 132 P CB 0.557 31.890 31.700 -0.611 0.000 0.913 133 I N 1.146 121.692 120.570 -0.039 0.000 3.339 133 I HA 0.153 4.391 4.170 0.114 0.000 0.285 133 I C 0.974 177.123 176.117 0.054 0.000 1.201 133 I CA 0.615 61.942 61.300 0.044 0.000 1.434 133 I CB 0.307 38.311 38.000 0.008 0.000 1.152 133 I HN 0.308 nan 8.210 nan 0.000 0.443 134 K N 0.086 120.444 120.400 -0.071 0.000 2.543 134 K HA 0.342 4.731 4.320 0.114 0.000 0.255 134 K C -1.664 174.829 176.600 -0.178 0.000 0.934 134 K CA -0.548 55.711 56.287 -0.047 0.000 0.810 134 K CB 1.999 34.502 32.500 0.005 0.000 1.315 134 K HN -0.238 nan 8.250 nan 0.000 0.433 142 A N 5.738 128.514 122.820 -0.074 0.000 2.141 142 A HA 0.634 5.023 4.320 0.114 0.000 0.201 142 A C 0.295 177.853 177.584 -0.044 0.000 1.344 142 A CA 0.483 52.500 52.037 -0.033 0.000 0.971 142 A CB 0.724 19.718 19.000 -0.009 0.000 1.035 142 A HN 0.497 nan 8.150 nan 0.000 0.480 143 I N -0.315 120.211 120.570 -0.073 0.000 2.644 143 I HA 0.604 4.842 4.170 0.114 0.000 0.291 143 I C -0.379 175.692 176.117 -0.078 0.000 1.180 143 I CA -0.743 60.523 61.300 -0.056 0.000 1.040 143 I CB 2.122 40.102 38.000 -0.034 0.000 1.255 143 I HN 0.132 nan 8.210 nan 0.000 0.422 144 A N 3.523 126.311 122.820 -0.053 0.000 2.354 144 A HA 0.830 5.218 4.320 0.114 0.000 0.321 144 A C -0.073 177.500 177.584 -0.018 0.000 1.125 144 A CA -0.592 51.418 52.037 -0.046 0.000 0.799 144 A CB 1.581 20.556 19.000 -0.041 0.000 1.293 144 A HN 0.773 nan 8.150 nan 0.000 0.452 145 S N 0.788 116.487 115.700 -0.002 0.000 2.565 145 S HA 0.415 4.953 4.470 0.114 0.000 0.276 145 S C -0.199 174.404 174.600 0.005 0.000 1.326 145 S CA -0.297 57.908 58.200 0.008 0.000 1.045 145 S CB 0.408 63.624 63.200 0.026 0.000 0.918 145 S HN 0.589 nan 8.310 nan 0.000 0.505 146 K N 2.232 122.633 120.400 0.002 0.000 2.118 146 K HA 0.463 4.851 4.320 0.114 0.000 0.264 146 K C -2.392 174.211 176.600 0.004 0.000 1.000 146 K CA -2.059 54.229 56.287 0.001 0.000 0.929 146 K CB 0.386 32.884 32.500 -0.003 0.000 1.021 146 K HN 0.460 nan 8.250 nan 0.000 0.463 147 P HA 0.071 nan 4.420 nan 0.000 0.271 147 P C -0.903 176.404 177.300 0.012 0.000 1.244 147 P CA -0.215 62.893 63.100 0.013 0.000 0.793 147 P CB 0.581 32.292 31.700 0.017 0.000 0.984 148 R N 0.841 121.355 120.500 0.023 0.000 2.562 148 R HA 0.340 4.748 4.340 0.114 0.000 0.298 148 R C 0.073 176.411 176.300 0.063 0.000 0.961 148 R CA -0.761 55.352 56.100 0.022 0.000 0.881 148 R CB 0.820 31.132 30.300 0.020 0.000 1.159 148 R HN 0.543 nan 8.270 nan 0.000 0.450 149 E N 1.039 121.277 120.200 0.065 0.000 2.415 149 E HA 0.131 4.550 4.350 0.114 0.000 0.262 149 E C -0.335 176.387 176.600 0.203 0.000 1.038 149 E CA -0.042 56.427 56.400 0.115 0.000 0.921 149 E CB 0.969 30.737 29.700 0.112 0.000 0.950 149 E HN 0.118 nan 8.360 nan 0.000 0.438 150 V N 3.217 123.255 119.914 0.207 0.000 2.581 150 V HA 0.549 4.738 4.120 0.114 0.000 0.303 150 V C -0.045 176.173 176.094 0.206 0.000 1.041 150 V CA -0.599 61.850 62.300 0.249 0.000 0.907 150 V CB 1.639 33.597 31.823 0.225 0.000 0.994 150 V HN 0.637 nan 8.190 nan 0.000 0.442 151 R N 2.237 122.844 120.500 0.178 0.000 2.643 151 R HA 0.599 5.008 4.340 0.114 0.000 0.269 151 R C -1.598 174.617 176.300 -0.142 0.000 1.037 151 R CA -0.604 55.461 56.100 -0.058 0.000 0.894 151 R CB 2.213 32.391 30.300 -0.202 0.000 1.238 151 R HN 0.718 nan 8.270 nan 0.000 0.459 152 E N 2.057 122.052 120.200 -0.341 0.000 2.214 152 E HA 0.491 4.909 4.350 0.114 0.000 0.274 152 E C -1.329 174.927 176.600 -0.574 0.000 0.977 152 E CA -0.185 56.030 56.400 -0.309 0.000 0.827 152 E CB 1.138 30.638 29.700 -0.334 0.000 1.130 152 E HN 0.315 nan 8.360 nan 0.000 0.394 153 F N 0.676 120.655 119.950 0.048 0.000 2.574 153 F HA 0.280 4.867 4.527 0.101 0.000 0.313 153 F C -0.046 175.790 175.800 0.061 0.000 1.130 153 F CA -1.149 56.851 58.000 -0.000 0.000 0.936 153 F CB 1.504 40.418 39.000 -0.144 0.000 1.219 153 F HN 0.470 nan 8.300 nan 0.000 0.445 154 N N 1.416 120.205 118.700 0.147 0.000 2.716 154 N HA -0.171 4.637 4.740 0.114 0.000 0.250 154 N C 0.849 176.381 175.510 0.037 0.000 1.033 154 N CA 0.672 53.774 53.050 0.087 0.000 0.727 154 N CB -0.883 37.672 38.487 0.114 0.000 0.950 154 N HN 1.270 nan 8.380 nan 0.000 0.541 155 G N -0.872 107.907 108.800 -0.034 0.000 2.179 155 G HA2 -0.379 3.649 3.960 0.114 0.000 0.257 155 G HA3 -0.379 3.649 3.960 0.114 0.000 0.257 155 G C -0.196 174.597 174.900 -0.178 0.000 1.010 155 G CA 0.812 45.849 45.100 -0.105 0.000 0.736 155 G HN 0.683 nan 8.290 nan 0.000 0.513 156 Q N -0.563 119.128 119.800 -0.182 0.000 2.421 156 Q HA 0.478 4.886 4.340 0.114 0.000 0.280 156 Q C -0.679 174.985 176.000 -0.561 0.000 1.085 156 Q CA -0.965 54.621 55.803 -0.363 0.000 0.807 156 Q CB 1.333 29.914 28.738 -0.262 0.000 1.405 156 Q HN 0.458 nan 8.270 nan 0.000 0.419 157 H N 2.414 121.101 119.070 -0.638 0.000 2.548 157 H HA 0.368 4.986 4.556 0.105 0.000 0.331 157 H C -0.906 173.933 175.328 -0.815 0.000 1.093 157 H CA 0.380 55.983 56.048 -0.742 0.000 1.367 157 H CB 0.425 29.336 29.762 -1.417 0.000 1.455 157 H HN 0.403 nan 8.280 nan 0.000 0.519 158 F N 1.512 121.468 119.950 0.010 0.000 2.613 158 F HA 0.398 4.986 4.527 0.102 0.000 0.314 158 F C 0.421 176.412 175.800 0.318 0.000 1.075 158 F CA -1.094 57.016 58.000 0.182 0.000 0.945 158 F CB 1.707 40.862 39.000 0.258 0.000 1.310 158 F HN 0.356 nan 8.300 nan 0.000 0.467 159 I N 0.575 121.465 120.570 0.534 0.000 2.693 159 I HA 0.693 4.931 4.170 0.114 0.000 0.303 159 I C -1.507 174.743 176.117 0.221 0.000 1.025 159 I CA -1.199 60.334 61.300 0.387 0.000 1.086 159 I CB 2.050 40.197 38.000 0.244 0.000 1.268 159 I HN 0.461 nan 8.210 nan 0.000 0.440 160 L N 4.194 125.401 121.223 -0.027 0.000 2.276 160 L HA 0.483 4.891 4.340 0.114 0.000 0.286 160 L C -0.408 176.220 176.870 -0.404 0.000 1.061 160 L CA 0.521 55.065 54.840 -0.493 0.000 0.807 160 L CB 0.514 42.282 42.059 -0.486 0.000 1.177 160 L HN 0.593 nan 8.230 nan 0.000 0.429 161 E N 4.309 124.111 120.200 -0.662 0.000 2.238 161 E HA 0.385 4.803 4.350 0.114 0.000 0.267 161 E C -1.028 175.213 176.600 -0.599 0.000 0.887 161 E CA -0.566 55.480 56.400 -0.590 0.000 0.769 161 E CB 1.912 31.189 29.700 -0.705 0.000 1.187 161 E HN 0.608 nan 8.360 nan 0.000 0.416 162 E N 0.651 120.678 120.200 -0.289 0.000 2.248 162 E HA 0.523 4.941 4.350 0.114 0.000 0.272 162 E C -0.405 176.177 176.600 -0.030 0.000 1.008 162 E CA -0.819 55.487 56.400 -0.155 0.000 0.856 162 E CB 1.667 31.311 29.700 -0.094 0.000 1.120 162 E HN 0.530 nan 8.360 nan 0.000 0.397 163 A N 2.645 125.488 122.820 0.039 0.000 2.507 163 A HA 0.145 4.533 4.320 0.114 0.000 0.235 163 A C -0.098 177.524 177.584 0.062 0.000 1.070 163 A CA 0.325 52.421 52.037 0.099 0.000 0.768 163 A CB 0.030 19.082 19.000 0.088 0.000 1.011 163 A HN 0.551 nan 8.150 nan 0.000 0.502 164 I N 1.864 122.478 120.570 0.074 0.000 2.406 164 I HA 0.379 4.617 4.170 0.114 0.000 0.290 164 I C 0.291 176.439 176.117 0.052 0.000 0.999 164 I CA -0.179 61.154 61.300 0.055 0.000 1.124 164 I CB 1.389 39.424 38.000 0.058 0.000 1.289 164 I HN 0.669 nan 8.210 nan 0.000 0.441 165 R N 3.828 124.355 120.500 0.044 0.000 2.750 165 R HA 0.698 5.106 4.340 0.114 0.000 0.281 165 R C -0.329 175.998 176.300 0.044 0.000 0.972 165 R CA -0.824 55.301 56.100 0.043 0.000 0.912 165 R CB 2.447 32.770 30.300 0.038 0.000 1.187 165 R HN 0.757 nan 8.270 nan 0.000 0.464 166 G N -0.166 108.663 108.800 0.048 0.000 2.568 166 G HA2 0.173 4.201 3.960 0.114 0.000 0.313 166 G HA3 0.173 4.201 3.960 0.114 0.000 0.313 166 G C -0.086 174.847 174.900 0.054 0.000 1.227 166 G CA -0.437 44.700 45.100 0.062 0.000 0.979 166 G HN 0.500 nan 8.290 nan 0.000 0.486 167 D N -0.890 119.569 120.400 0.099 0.000 2.162 167 D HA 0.067 4.775 4.640 0.114 0.000 0.203 167 D C -0.218 176.032 176.300 -0.084 0.000 0.967 167 D CA 1.305 55.347 54.000 0.070 0.000 0.840 167 D CB 0.274 41.226 40.800 0.253 0.000 0.972 167 D HN 0.145 nan 8.370 nan 0.000 0.482 168 F N -0.505 119.467 119.950 0.037 0.000 2.626 168 F HA 0.544 5.139 4.527 0.114 0.000 0.311 168 F C -0.507 175.311 175.800 0.030 0.000 1.088 168 F CA -1.209 56.814 58.000 0.038 0.000 0.949 168 F CB 1.951 40.961 39.000 0.017 0.000 1.322 168 F HN -0.310 nan 8.300 nan 0.000 0.461 169 A N 2.534 125.472 122.820 0.197 0.000 2.371 169 A HA 0.852 5.240 4.320 0.114 0.000 0.311 169 A C -1.711 175.945 177.584 0.120 0.000 1.068 169 A CA -0.593 51.516 52.037 0.121 0.000 0.744 169 A CB 1.115 20.157 19.000 0.070 0.000 1.239 169 A HN 0.722 nan 8.150 nan 0.000 0.435 170 L N 3.249 124.527 121.223 0.091 0.000 2.316 170 L HA 0.534 4.942 4.340 0.114 0.000 0.280 170 L C -0.981 175.937 176.870 0.081 0.000 1.006 170 L CA -0.730 54.153 54.840 0.072 0.000 0.836 170 L CB 1.462 43.545 42.059 0.040 0.000 1.221 170 L HN 0.448 nan 8.230 nan 0.000 0.418 171 V N 2.831 122.803 119.914 0.097 0.000 2.604 171 V HA 0.423 4.611 4.120 0.114 0.000 0.305 171 V C -0.168 176.028 176.094 0.170 0.000 1.043 171 V CA -0.858 61.529 62.300 0.144 0.000 0.888 171 V CB 2.364 34.288 31.823 0.169 0.000 0.995 171 V HN 0.558 nan 8.190 nan 0.000 0.429 172 K N 3.415 123.944 120.400 0.216 0.000 2.185 172 K HA 0.856 5.244 4.320 0.114 0.000 0.269 172 K C -0.543 176.239 176.600 0.304 0.000 0.987 172 K CA 0.080 56.501 56.287 0.223 0.000 0.865 172 K CB 1.476 34.098 32.500 0.203 0.000 1.090 172 K HN 0.941 nan 8.250 nan 0.000 0.450 173 A N 3.206 126.132 122.820 0.176 0.000 2.564 173 A HA 0.494 4.882 4.320 0.114 0.000 0.288 173 A C -0.715 176.916 177.584 0.078 0.000 1.164 173 A CA -0.773 51.284 52.037 0.034 0.000 0.712 173 A CB 0.164 18.939 19.000 -0.375 0.000 1.303 173 A HN 0.895 nan 8.150 nan 0.000 0.418 174 W N 0.731 121.920 121.300 -0.185 0.000 2.587 174 W HA 0.325 5.053 4.660 0.113 0.000 0.307 174 W C 0.121 176.592 176.519 -0.080 0.000 1.138 174 W CA 1.176 58.449 57.345 -0.119 0.000 1.450 174 W CB -0.015 29.398 29.460 -0.079 0.000 1.149 174 W HN 0.560 nan 8.180 nan 0.000 0.512 175 K N -0.385 119.900 120.400 -0.193 0.000 2.443 175 K HA 0.660 5.049 4.320 0.114 0.000 0.251 175 K C -1.294 175.302 176.600 -0.006 0.000 0.972 175 K CA -0.809 55.352 56.287 -0.209 0.000 0.833 175 K CB 2.204 34.480 32.500 -0.373 0.000 1.317 175 K HN -0.147 nan 8.250 nan 0.000 0.441 176 A N 1.614 124.479 122.820 0.075 0.000 2.422 176 A HA 0.453 4.841 4.320 0.114 0.000 0.302 176 A C -1.317 176.345 177.584 0.131 0.000 1.041 176 A CA -0.840 51.294 52.037 0.162 0.000 0.708 176 A CB 0.965 20.041 19.000 0.126 0.000 1.257 176 A HN 0.812 nan 8.150 nan 0.000 0.414 177 D N 0.844 121.332 120.400 0.147 0.000 2.451 177 D HA 0.191 4.900 4.640 0.114 0.000 0.259 177 D C 0.654 177.001 176.300 0.078 0.000 1.201 177 D CA -0.413 53.537 54.000 -0.083 0.000 1.028 177 D CB 0.458 41.125 40.800 -0.222 0.000 1.095 177 D HN 0.403 nan 8.370 nan 0.000 0.539 178 Q N -0.663 119.113 119.800 -0.041 0.000 2.500 178 Q HA 0.003 4.411 4.340 0.114 0.000 0.213 178 Q C 1.196 177.227 176.000 0.052 0.000 0.974 178 Q CA 0.989 56.724 55.803 -0.114 0.000 0.918 178 Q CB -0.008 28.593 28.738 -0.229 0.000 0.980 178 Q HN 0.646 nan 8.270 nan 0.000 0.505 179 A N -0.182 122.725 122.820 0.145 0.000 2.267 179 A HA 0.391 4.779 4.320 0.114 0.000 0.213 179 A C 1.470 179.212 177.584 0.264 0.000 1.192 179 A CA 0.785 52.929 52.037 0.177 0.000 0.851 179 A CB 0.290 19.349 19.000 0.098 0.000 0.881 179 A HN 0.394 nan 8.150 nan 0.000 0.494 180 G N -0.544 108.453 108.800 0.328 0.000 2.163 180 G HA2 -0.215 3.814 3.960 0.114 0.000 0.213 180 G HA3 -0.215 3.814 3.960 0.114 0.000 0.213 180 G C -0.117 174.853 174.900 0.117 0.000 0.991 180 G CA -0.008 45.197 45.100 0.175 0.000 0.653 180 G HN 0.565 nan 8.290 nan 0.000 0.518 181 N N -0.574 118.226 118.700 0.168 0.000 2.525 181 N HA 0.547 5.356 4.740 0.114 0.000 0.271 181 N C -0.223 175.349 175.510 0.105 0.000 1.194 181 N CA 0.141 53.274 53.050 0.138 0.000 0.964 181 N CB 1.816 40.432 38.487 0.215 0.000 1.126 181 N HN 0.141 nan 8.380 nan 0.000 0.452 182 V N 0.219 120.070 119.914 -0.105 0.000 2.925 182 V HA 0.614 4.802 4.120 0.114 0.000 0.311 182 V C -0.181 175.579 176.094 -0.556 0.000 1.104 182 V CA -0.669 61.461 62.300 -0.285 0.000 0.954 182 V CB 2.106 33.773 31.823 -0.260 0.000 1.022 182 V HN 0.919 nan 8.190 nan 0.000 0.427 183 T N 0.081 114.225 114.554 -0.683 0.000 2.901 183 T HA 0.842 5.261 4.350 0.114 0.000 0.293 183 T C -1.199 173.269 174.700 -0.387 0.000 1.084 183 T CA -0.588 61.133 62.100 -0.631 0.000 1.008 183 T CB 1.947 70.288 68.868 -0.877 0.000 1.170 183 T HN 0.196 nan 8.240 nan 0.000 0.509 184 F N -0.152 120.120 119.950 0.538 0.000 2.563 184 F HA 0.678 5.274 4.527 0.115 0.000 0.316 184 F C 0.456 176.404 175.800 0.247 0.000 1.076 184 F CA -1.191 57.001 58.000 0.320 0.000 0.921 184 F CB 2.247 41.330 39.000 0.139 0.000 1.209 184 F HN 0.547 nan 8.300 nan 0.000 0.462 185 R N 2.951 123.543 120.500 0.154 0.000 2.265 185 R HA 0.384 4.792 4.340 0.114 0.000 0.319 185 R C 0.126 176.157 176.300 -0.450 0.000 1.006 185 R CA -0.223 55.674 56.100 -0.338 0.000 0.880 185 R CB 0.578 30.312 30.300 -0.942 0.000 1.077 185 R HN 0.796 nan 8.270 nan 0.000 0.454 186 K N 0.697 120.656 120.400 -0.735 0.000 2.004 186 K HA -0.317 4.071 4.320 0.114 0.000 0.116 186 K C 0.735 176.722 176.600 -1.021 0.000 1.340 186 K CA 1.986 57.377 56.287 -1.494 0.000 0.509 186 K CB -1.343 30.547 32.500 -1.016 0.000 0.538 186 K HN 0.749 nan 8.250 nan 0.000 0.955 187 S N 0.444 115.766 115.700 -0.630 0.000 2.631 187 S HA 0.250 4.789 4.470 0.114 0.000 0.217 187 S C 1.420 175.913 174.600 -0.179 0.000 0.958 187 S CA 0.528 58.559 58.200 -0.282 0.000 0.920 187 S CB 0.435 63.564 63.200 -0.119 0.000 0.776 187 S HN 0.585 nan 8.310 nan 0.000 0.517 188 A N 1.554 124.271 122.820 -0.172 0.000 2.206 188 A HA 0.201 4.590 4.320 0.114 0.000 0.211 188 A C 2.162 179.730 177.584 -0.028 0.000 1.158 188 A CA 0.395 52.405 52.037 -0.046 0.000 0.761 188 A CB -0.503 18.475 19.000 -0.037 0.000 0.801 188 A HN 0.568 nan 8.150 nan 0.000 0.473 189 R N 0.776 121.193 120.500 -0.138 0.000 2.070 189 R HA -0.228 4.180 4.340 0.114 0.000 0.232 189 R C 1.764 177.866 176.300 -0.331 0.000 1.138 189 R CA 1.878 57.771 56.100 -0.344 0.000 0.936 189 R CB -0.494 29.587 30.300 -0.364 0.000 0.839 189 R HN 0.742 nan 8.270 nan 0.000 0.429 190 N N -0.720 117.848 118.700 -0.220 0.000 1.060 190 N HA -0.348 4.460 4.740 0.114 0.000 0.145 190 N C 0.917 176.314 175.510 -0.188 0.000 0.398 190 N CA 2.699 55.665 53.050 -0.141 0.000 0.963 190 N CB -1.494 37.064 38.487 0.118 0.000 1.550 190 N HN 0.229 nan 8.380 nan 0.000 0.474 191 F N 0.132 120.051 119.950 -0.052 0.000 2.789 191 F HA 0.272 4.866 4.527 0.112 0.000 0.300 191 F C 2.112 177.841 175.800 -0.118 0.000 1.132 191 F CA 0.001 57.968 58.000 -0.054 0.000 1.404 191 F CB -0.316 38.694 39.000 0.016 0.000 1.114 191 F HN 0.258 nan 8.300 nan 0.000 0.584 192 N N 0.644 119.321 118.700 -0.037 0.000 2.120 192 N HA -0.186 4.623 4.740 0.114 0.000 0.188 192 N C 2.116 177.493 175.510 -0.222 0.000 1.024 192 N CA 1.177 54.175 53.050 -0.087 0.000 0.852 192 N CB -0.448 38.006 38.487 -0.054 0.000 1.003 192 N HN 0.344 nan 8.380 nan 0.000 0.424 193 L N 2.099 122.977 121.223 -0.575 0.000 1.976 193 L HA -0.061 4.348 4.340 0.114 0.000 0.209 193 L C -0.767 175.988 176.870 -0.192 0.000 1.071 193 L CA 1.613 56.212 54.840 -0.402 0.000 0.746 193 L CB -1.188 40.570 42.059 -0.502 0.000 0.890 193 L HN 0.100 nan 8.230 nan 0.000 0.432 194 P HA -0.180 nan 4.420 nan 0.000 0.219 194 P C 1.825 179.074 177.300 -0.084 0.000 1.150 194 P CA 1.681 64.694 63.100 -0.145 0.000 0.814 194 P CB -0.125 31.499 31.700 -0.128 0.000 0.787 195 M N -0.916 118.678 119.600 -0.010 0.000 2.202 195 M HA -0.154 4.394 4.480 0.114 0.000 0.262 195 M C 2.265 178.564 176.300 -0.002 0.000 1.063 195 M CA 1.347 56.666 55.300 0.032 0.000 1.097 195 M CB -1.013 31.637 32.600 0.084 0.000 1.382 195 M HN 0.009 nan 8.290 nan 0.000 0.413 196 C N 0.844 120.127 119.300 -0.028 0.000 2.419 196 C HA -0.137 4.391 4.460 0.114 0.000 0.283 196 C C 2.163 177.078 174.990 -0.125 0.000 1.373 196 C CA 1.121 60.112 59.018 -0.044 0.000 1.781 196 C CB -0.927 26.812 27.740 -0.002 0.000 1.886 196 C HN 0.472 nan 8.230 nan 0.000 0.520 197 K N -0.212 120.058 120.400 -0.217 0.000 2.358 197 K HA 0.278 4.666 4.320 0.114 0.000 0.200 197 K C 1.048 177.636 176.600 -0.021 0.000 1.030 197 K CA 0.479 56.627 56.287 -0.233 0.000 1.097 197 K CB 0.311 32.439 32.500 -0.619 0.000 0.862 197 K HN 0.265 nan 8.250 nan 0.000 0.534 198 A N 1.206 124.020 122.820 -0.010 0.000 2.500 198 A HA 0.570 4.958 4.320 0.114 0.000 0.267 198 A C 0.222 177.834 177.584 0.047 0.000 1.290 198 A CA -0.255 51.800 52.037 0.029 0.000 0.928 198 A CB 0.242 19.257 19.000 0.025 0.000 1.066 198 A HN 0.209 nan 8.150 nan 0.000 0.516 199 A N -0.762 122.093 122.820 0.058 0.000 2.469 199 A HA 0.625 5.013 4.320 0.114 0.000 0.299 199 A C 0.558 178.185 177.584 0.071 0.000 1.098 199 A CA 0.188 52.252 52.037 0.045 0.000 0.737 199 A CB 0.869 19.890 19.000 0.034 0.000 1.312 199 A HN 0.259 nan 8.150 nan 0.000 0.414 200 E N 0.538 120.732 120.200 -0.011 0.000 2.051 200 E HA -0.069 4.349 4.350 0.114 0.000 0.192 200 E C 0.074 176.639 176.600 -0.059 0.000 0.991 200 E CA 1.974 58.341 56.400 -0.054 0.000 0.799 200 E CB 0.078 29.697 29.700 -0.134 0.000 0.748 200 E HN 0.542 nan 8.360 nan 0.000 0.449 201 T N 1.291 115.727 114.554 -0.196 0.000 2.864 201 T HA 0.280 4.698 4.350 0.114 0.000 0.299 201 T C -0.948 173.770 174.700 0.031 0.000 1.011 201 T CA -0.452 61.619 62.100 -0.047 0.000 0.975 201 T CB 1.411 69.946 68.868 -0.555 0.000 0.962 201 T HN 0.194 nan 8.240 nan 0.000 0.448 202 T N 0.631 115.256 114.554 0.117 0.000 2.799 202 T HA 0.692 5.110 4.350 0.114 0.000 0.286 202 T C -0.154 174.534 174.700 -0.019 0.000 0.973 202 T CA -0.732 61.328 62.100 -0.066 0.000 1.035 202 T CB 0.996 69.701 68.868 -0.272 0.000 0.932 202 T HN 0.265 nan 8.240 nan 0.000 0.469 203 V N 3.705 123.644 119.914 0.042 0.000 2.448 203 V HA 0.532 4.721 4.120 0.114 0.000 0.295 203 V C -0.286 175.819 176.094 0.017 0.000 1.025 203 V CA -0.821 61.492 62.300 0.021 0.000 0.859 203 V CB 1.734 33.580 31.823 0.038 0.000 0.988 203 V HN 0.895 nan 8.190 nan 0.000 0.431 204 V N 4.949 124.860 119.914 -0.005 0.000 2.495 204 V HA 0.523 4.711 4.120 0.114 0.000 0.298 204 V C -0.194 175.919 176.094 0.032 0.000 1.031 204 V CA -0.663 61.650 62.300 0.022 0.000 0.871 204 V CB 1.908 33.727 31.823 -0.006 0.000 0.988 204 V HN 1.062 nan 8.190 nan 0.000 0.432 205 E N 4.301 124.551 120.200 0.083 0.000 2.171 205 E HA 0.753 5.171 4.350 0.114 0.000 0.271 205 E C -0.859 175.840 176.600 0.164 0.000 0.916 205 E CA -0.784 55.694 56.400 0.129 0.000 0.774 205 E CB 2.287 32.083 29.700 0.160 0.000 1.128 205 E HN 0.511 nan 8.360 nan 0.000 0.403 206 V N -0.005 120.010 119.914 0.168 0.000 3.074 206 V HA 0.392 4.580 4.120 0.114 0.000 0.314 206 V C 0.434 176.639 176.094 0.184 0.000 1.117 206 V CA -0.798 61.580 62.300 0.130 0.000 1.014 206 V CB 1.775 33.637 31.823 0.065 0.000 1.057 206 V HN 0.843 nan 8.190 nan 0.000 0.438 207 E N 0.378 120.625 120.200 0.078 0.000 2.299 207 E HA 0.199 4.617 4.350 0.114 0.000 0.193 207 E C 0.324 177.003 176.600 0.131 0.000 0.998 207 E CA 0.675 57.130 56.400 0.092 0.000 0.851 207 E CB 0.474 30.162 29.700 -0.020 0.000 0.795 207 E HN 0.798 nan 8.360 nan 0.000 0.492 208 E N 0.328 120.567 120.200 0.064 0.000 2.363 208 E HA 0.326 4.744 4.350 0.114 0.000 0.281 208 E C -1.523 175.073 176.600 -0.007 0.000 0.953 208 E CA -0.397 56.015 56.400 0.021 0.000 0.778 208 E CB 1.710 31.386 29.700 -0.040 0.000 1.220 208 E HN -0.058 nan 8.360 nan 0.000 0.431 209 I N 3.936 124.510 120.570 0.008 0.000 2.378 209 I HA 0.391 4.629 4.170 0.114 0.000 0.291 209 I C 0.053 176.124 176.117 -0.077 0.000 0.992 209 I CA -0.928 60.377 61.300 0.010 0.000 1.154 209 I CB 1.527 39.573 38.000 0.077 0.000 1.315 209 I HN 0.289 nan 8.210 nan 0.000 0.448 210 V N 1.598 121.422 119.914 -0.150 0.000 3.113 210 V HA 0.576 4.765 4.120 0.114 0.000 0.316 210 V C -0.364 175.580 176.094 -0.249 0.000 1.125 210 V CA -0.954 61.206 62.300 -0.232 0.000 1.026 210 V CB 1.873 33.473 31.823 -0.370 0.000 1.080 210 V HN 0.485 nan 8.190 nan 0.000 0.444 211 D N 1.163 121.420 120.400 -0.238 0.000 2.419 211 D HA 0.290 4.999 4.640 0.114 0.000 0.236 211 D C 0.309 176.460 176.300 -0.248 0.000 1.165 211 D CA 0.425 54.300 54.000 -0.209 0.000 0.882 211 D CB 0.693 41.392 40.800 -0.168 0.000 1.201 211 D HN 0.581 nan 8.370 nan 0.000 0.443 212 I N 0.757 121.222 120.570 -0.174 0.000 2.648 212 I HA 0.167 4.405 4.170 0.114 0.000 0.284 212 I C 1.640 177.670 176.117 -0.145 0.000 1.153 212 I CA 0.591 61.805 61.300 -0.144 0.000 1.426 212 I CB 0.597 38.548 38.000 -0.082 0.000 1.381 212 I HN 0.689 nan 8.210 nan 0.000 0.571 213 G N 3.456 112.168 108.800 -0.146 0.000 2.218 213 G HA2 -0.267 3.761 3.960 0.114 0.000 0.216 213 G HA3 -0.267 3.761 3.960 0.114 0.000 0.216 213 G C 0.888 175.692 174.900 -0.160 0.000 0.994 213 G CA 0.265 45.299 45.100 -0.109 0.000 0.637 213 G HN 0.566 nan 8.290 nan 0.000 0.505 214 S N -0.051 115.451 115.700 -0.330 0.000 2.481 214 S HA 0.309 4.847 4.470 0.114 0.000 0.231 214 S C 0.474 174.911 174.600 -0.272 0.000 0.996 214 S CA 0.636 58.603 58.200 -0.388 0.000 0.942 214 S CB -0.059 62.770 63.200 -0.619 0.000 0.768 214 S HN 0.391 nan 8.310 nan 0.000 0.520 215 F N 1.439 121.335 119.950 -0.089 0.000 2.469 215 F HA 0.674 5.269 4.527 0.114 0.000 0.332 215 F C 0.471 176.240 175.800 -0.053 0.000 1.103 215 F CA -2.355 55.590 58.000 -0.090 0.000 0.979 215 F CB 0.529 39.462 39.000 -0.113 0.000 1.137 215 F HN -0.090 nan 8.300 nan 0.000 0.463 216 A N 4.797 127.713 122.820 0.159 0.000 2.477 216 A HA 0.334 4.722 4.320 0.114 0.000 0.246 216 A C -1.450 176.187 177.584 0.088 0.000 1.078 216 A CA -0.982 51.108 52.037 0.089 0.000 0.770 216 A CB -0.186 18.854 19.000 0.066 0.000 1.011 216 A HN 0.599 nan 8.150 nan 0.000 0.494 217 P HA -0.129 nan 4.420 nan 0.000 0.222 217 P C 0.597 177.923 177.300 0.045 0.000 1.147 217 P CA 1.182 64.318 63.100 0.059 0.000 0.790 217 P CB 0.274 32.002 31.700 0.047 0.000 0.780 218 E N -0.058 120.168 120.200 0.044 0.000 2.274 218 E HA -0.087 4.332 4.350 0.114 0.000 0.194 218 E C 0.775 177.406 176.600 0.052 0.000 0.996 218 E CA 0.837 57.264 56.400 0.044 0.000 0.840 218 E CB -0.405 29.320 29.700 0.042 0.000 0.772 218 E HN 0.285 nan 8.360 nan 0.000 0.491 219 D N -0.128 120.293 120.400 0.036 0.000 2.525 219 D HA 0.125 4.834 4.640 0.114 0.000 0.229 219 D C -0.299 175.919 176.300 -0.136 0.000 1.202 219 D CA -0.026 53.985 54.000 0.018 0.000 0.828 219 D CB 0.206 41.024 40.800 0.030 0.000 1.008 219 D HN 0.165 nan 8.370 nan 0.000 0.493 220 I N 0.928 121.439 120.570 -0.097 0.000 2.337 220 I HA 0.047 4.286 4.170 0.114 0.000 0.291 220 I C 1.583 177.687 176.117 -0.022 0.000 1.046 220 I CA -0.236 60.928 61.300 -0.227 0.000 1.324 220 I CB 0.779 38.721 38.000 -0.096 0.000 1.409 220 I HN 0.022 nan 8.210 nan 0.000 0.494 221 H N 6.103 125.122 119.070 -0.084 0.000 2.326 221 H HA 0.076 4.701 4.556 0.114 0.000 0.301 221 H C 0.154 175.568 175.328 0.145 0.000 1.081 221 H CA 0.540 56.640 56.048 0.087 0.000 1.334 221 H CB 0.402 30.316 29.762 0.253 0.000 1.385 221 H HN 0.323 nan 8.280 nan 0.000 0.504 222 I N 1.669 122.372 120.570 0.221 0.000 2.448 222 I HA 0.232 4.470 4.170 0.114 0.000 0.281 222 I C -2.514 173.705 176.117 0.171 0.000 1.027 222 I CA -2.611 58.827 61.300 0.230 0.000 1.111 222 I CB 1.731 39.882 38.000 0.253 0.000 1.236 222 I HN -0.168 nan 8.210 nan 0.000 0.452 223 P HA 0.109 nan 4.420 nan 0.000 0.269 223 P C 0.765 178.130 177.300 0.109 0.000 1.209 223 P CA -0.284 62.894 63.100 0.130 0.000 0.776 223 P CB 0.598 32.357 31.700 0.098 0.000 0.876 224 K N 3.027 123.466 120.400 0.064 0.000 2.218 224 K HA -0.193 4.195 4.320 0.114 0.000 0.205 224 K C 1.698 178.315 176.600 0.028 0.000 1.046 224 K CA 1.557 57.878 56.287 0.056 0.000 0.933 224 K CB -0.944 31.597 32.500 0.068 0.000 0.728 224 K HN 0.337 nan 8.250 nan 0.000 0.454 225 I N 0.589 121.128 120.570 -0.052 0.000 2.335 225 I HA -0.288 3.950 4.170 0.114 0.000 0.251 225 I C 1.221 177.278 176.117 -0.101 0.000 1.129 225 I CA 1.375 62.595 61.300 -0.133 0.000 1.402 225 I CB 0.052 37.866 38.000 -0.310 0.000 1.069 225 I HN 0.140 nan 8.210 nan 0.000 0.424 226 Y N -0.217 120.098 120.300 0.025 0.000 2.511 226 Y HA 0.197 4.815 4.550 0.113 0.000 0.279 226 Y C 0.611 176.361 175.900 -0.250 0.000 1.157 226 Y CA -0.115 57.954 58.100 -0.052 0.000 1.300 226 Y CB -0.061 38.385 38.460 -0.024 0.000 1.052 226 Y HN -0.161 nan 8.280 nan 0.000 0.529 227 V N 1.884 121.786 119.914 -0.019 0.000 2.304 227 V HA 0.107 4.295 4.120 0.114 0.000 0.269 227 V C 0.444 176.504 176.094 -0.057 0.000 1.036 227 V CA -0.582 61.654 62.300 -0.106 0.000 0.840 227 V CB 0.263 32.066 31.823 -0.033 0.000 1.036 227 V HN 0.356 nan 8.190 nan 0.000 0.466 228 H N 3.532 122.618 119.070 0.027 0.000 2.431 228 H HA 0.263 4.887 4.556 0.113 0.000 0.295 228 H C 0.723 176.071 175.328 0.034 0.000 1.038 228 H CA 0.553 56.614 56.048 0.022 0.000 1.360 228 H CB 0.413 30.185 29.762 0.016 0.000 1.433 228 H HN 0.448 nan 8.280 nan 0.000 0.536 229 R N 0.606 121.168 120.500 0.104 0.000 2.574 229 R HA 0.446 4.854 4.340 0.114 0.000 0.288 229 R C -1.291 174.984 176.300 -0.041 0.000 1.004 229 R CA -0.667 55.493 56.100 0.099 0.000 0.895 229 R CB 2.861 33.172 30.300 0.020 0.000 1.191 229 R HN -0.039 nan 8.270 nan 0.000 0.444 230 L N 3.713 124.882 121.223 -0.091 0.000 2.410 230 L HA 0.631 5.039 4.340 0.114 0.000 0.270 230 L C -1.480 175.375 176.870 -0.025 0.000 0.983 230 L CA -0.738 53.985 54.840 -0.195 0.000 0.822 230 L CB 2.009 43.699 42.059 -0.615 0.000 1.285 230 L HN 0.512 nan 8.230 nan 0.000 0.409 231 V N 5.257 125.194 119.914 0.039 0.000 2.925 231 V HA 0.453 4.642 4.120 0.114 0.000 0.311 231 V C -0.656 175.521 176.094 0.137 0.000 1.104 231 V CA -0.885 61.490 62.300 0.124 0.000 0.954 231 V CB 2.543 34.425 31.823 0.098 0.000 1.022 231 V HN 0.885 nan 8.190 nan 0.000 0.427 232 K N 4.357 124.857 120.400 0.166 0.000 2.285 232 K HA 0.548 4.936 4.320 0.114 0.000 0.286 232 K C 0.312 177.011 176.600 0.165 0.000 1.072 232 K CA 0.087 56.480 56.287 0.176 0.000 0.913 232 K CB 0.729 33.327 32.500 0.162 0.000 1.067 232 K HN 0.978 nan 8.250 nan 0.000 0.479 233 G N 3.383 112.325 108.800 0.236 0.000 2.340 233 G HA2 -0.051 3.977 3.960 0.114 0.000 0.245 233 G HA3 -0.051 3.977 3.960 0.114 0.000 0.245 233 G C 0.289 175.167 174.900 -0.037 0.000 1.294 233 G CA -0.280 44.863 45.100 0.071 0.000 0.896 233 G HN 0.912 nan 8.290 nan 0.000 0.522 234 E N 0.749 120.884 120.200 -0.109 0.000 2.072 234 E HA -0.028 4.391 4.350 0.114 0.000 0.191 234 E C 0.987 177.507 176.600 -0.134 0.000 0.985 234 E CA 0.920 57.275 56.400 -0.076 0.000 0.801 234 E CB 0.164 29.833 29.700 -0.052 0.000 0.750 234 E HN 0.352 nan 8.360 nan 0.000 0.452 235 K N -0.107 120.115 120.400 -0.296 0.000 2.443 235 K HA 0.227 4.616 4.320 0.114 0.000 0.252 235 K C -1.927 174.375 176.600 -0.497 0.000 0.933 235 K CA -0.519 55.618 56.287 -0.250 0.000 0.792 235 K CB 1.218 33.653 32.500 -0.110 0.000 1.185 235 K HN -0.096 nan 8.250 nan 0.000 0.425 236 Y N 2.269 122.625 120.300 0.093 0.000 2.447 236 Y HA 0.193 4.812 4.550 0.114 0.000 0.325 236 Y C 0.835 176.795 175.900 0.099 0.000 0.976 236 Y CA -0.628 57.538 58.100 0.109 0.000 1.280 236 Y CB 1.709 40.228 38.460 0.099 0.000 1.104 236 Y HN 0.660 nan 8.280 nan 0.000 0.486 237 E N 2.051 122.388 120.200 0.229 0.000 2.409 237 E HA -0.119 4.299 4.350 0.114 0.000 0.198 237 E C 0.212 176.861 176.600 0.082 0.000 1.024 237 E CA 0.359 56.832 56.400 0.122 0.000 0.861 237 E CB 0.053 29.789 29.700 0.061 0.000 0.788 237 E HN 0.543 nan 8.360 nan 0.000 0.521 238 K N 1.187 121.678 120.400 0.151 0.000 3.071 238 K HA -0.224 4.164 4.320 0.114 0.000 0.262 238 K C -0.521 176.092 176.600 0.022 0.000 0.977 238 K CA 0.327 56.669 56.287 0.092 0.000 0.721 238 K CB -1.130 31.411 32.500 0.069 0.000 1.293 238 K HN 0.203 nan 8.250 nan 0.000 0.475 239 R N 0.331 120.821 120.500 -0.017 0.000 2.590 239 R HA 0.233 4.641 4.340 0.114 0.000 0.274 239 R C 0.549 176.824 176.300 -0.042 0.000 1.061 239 R CA 0.222 56.251 56.100 -0.119 0.000 1.081 239 R CB 0.439 30.518 30.300 -0.369 0.000 0.984 239 R HN 0.200 nan 8.270 nan 0.000 0.448 240 I N 1.848 122.387 120.570 -0.053 0.000 2.389 240 I HA 0.058 4.296 4.170 0.114 0.000 0.288 240 I C 1.310 177.412 176.117 -0.025 0.000 0.999 240 I CA -0.204 61.084 61.300 -0.019 0.000 1.129 240 I CB 1.960 39.949 38.000 -0.018 0.000 1.288 240 I HN 0.739 nan 8.210 nan 0.000 0.444 241 E N 5.558 125.758 120.200 0.000 0.000 2.051 241 E HA 0.031 4.450 4.350 0.114 0.000 0.189 241 E C 0.444 177.041 176.600 -0.003 0.000 0.979 241 E CA 0.925 57.326 56.400 0.002 0.000 0.803 241 E CB 0.505 30.220 29.700 0.025 0.000 0.761 241 E HN 0.456 nan 8.360 nan 0.000 0.451 242 R N 0.855 121.355 120.500 -0.000 0.000 2.371 242 R HA 0.270 4.678 4.340 0.114 0.000 0.312 242 R C -1.467 174.813 176.300 -0.033 0.000 0.980 242 R CA -0.616 55.475 56.100 -0.015 0.000 0.867 242 R CB 1.426 31.724 30.300 -0.004 0.000 1.163 242 R HN 0.059 nan 8.270 nan 0.000 0.492 243 L N 2.484 123.678 121.223 -0.049 0.000 2.278 243 L HA 0.342 4.750 4.340 0.114 0.000 0.287 243 L C -0.829 175.974 176.870 -0.112 0.000 1.072 243 L CA 0.528 55.331 54.840 -0.060 0.000 0.819 243 L CB 1.322 43.352 42.059 -0.049 0.000 1.176 243 L HN 0.445 nan 8.230 nan 0.000 0.435 244 S N 4.321 119.926 115.700 -0.157 0.000 2.707 244 S HA 0.639 5.178 4.470 0.114 0.000 0.312 244 S C -0.599 173.840 174.600 -0.268 0.000 1.116 244 S CA -0.576 57.417 58.200 -0.343 0.000 1.078 244 S CB 1.391 64.211 63.200 -0.634 0.000 0.997 244 S HN 0.371 nan 8.310 nan 0.000 0.477 245 V N 3.446 123.243 119.914 -0.195 0.000 2.667 245 V HA 0.488 4.676 4.120 0.114 0.000 0.308 245 V C 0.733 176.815 176.094 -0.019 0.000 1.048 245 V CA -1.045 61.216 62.300 -0.066 0.000 0.928 245 V CB 1.872 33.670 31.823 -0.042 0.000 1.004 245 V HN 0.749 nan 8.190 nan 0.000 0.444 263 R N 0.336 120.793 120.500 -0.072 0.000 2.090 263 R HA -0.152 4.257 4.340 0.114 0.000 0.228 263 R C 1.956 178.230 176.300 -0.044 0.000 1.110 263 R CA 2.064 58.139 56.100 -0.042 0.000 0.973 263 R CB 0.119 30.414 30.300 -0.009 0.000 0.869 263 R HN 0.573 nan 8.270 nan 0.000 0.440 264 E N 0.301 120.471 120.200 -0.049 0.000 2.204 264 E HA -0.171 4.247 4.350 0.114 0.000 0.194 264 E C 1.882 178.418 176.600 -0.108 0.000 0.989 264 E CA 1.161 57.532 56.400 -0.049 0.000 0.824 264 E CB 0.061 29.747 29.700 -0.023 0.000 0.756 264 E HN 0.144 nan 8.360 nan 0.000 0.477 265 R N -0.256 120.156 120.500 -0.147 0.000 2.062 265 R HA -0.031 4.377 4.340 0.114 0.000 0.231 265 R C 2.304 178.526 176.300 -0.131 0.000 1.136 265 R CA 1.706 57.691 56.100 -0.191 0.000 0.948 265 R CB -0.303 29.756 30.300 -0.402 0.000 0.845 265 R HN 0.234 nan 8.270 nan 0.000 0.430 266 I N 0.382 120.883 120.570 -0.114 0.000 2.163 266 I HA -0.328 3.911 4.170 0.114 0.000 0.243 266 I C 2.159 178.241 176.117 -0.059 0.000 1.085 266 I CA 1.434 62.693 61.300 -0.068 0.000 1.347 266 I CB -0.299 37.675 38.000 -0.044 0.000 1.044 266 I HN 0.211 nan 8.210 nan 0.000 0.408 267 I N 0.621 121.158 120.570 -0.055 0.000 2.163 267 I HA -0.327 3.911 4.170 0.114 0.000 0.243 267 I C 2.425 178.464 176.117 -0.131 0.000 1.085 267 I CA 1.669 62.946 61.300 -0.039 0.000 1.347 267 I CB -0.383 37.625 38.000 0.014 0.000 1.044 267 I HN 0.157 nan 8.210 nan 0.000 0.408 268 K N -0.114 120.150 120.400 -0.227 0.000 2.283 268 K HA -0.165 4.224 4.320 0.114 0.000 0.202 268 K C 2.167 178.670 176.600 -0.161 0.000 1.048 268 K CA 0.690 56.783 56.287 -0.323 0.000 0.948 268 K CB 0.005 32.309 32.500 -0.325 0.000 0.742 268 K HN 0.049 nan 8.250 nan 0.000 0.458 269 R N 0.904 121.346 120.500 -0.096 0.000 2.112 269 R HA 0.121 4.529 4.340 0.114 0.000 0.216 269 R C 1.760 178.007 176.300 -0.088 0.000 1.080 269 R CA 1.276 57.340 56.100 -0.062 0.000 0.996 269 R CB -0.544 29.741 30.300 -0.024 0.000 0.902 269 R HN 0.078 nan 8.270 nan 0.000 0.449 270 A N 0.480 123.244 122.820 -0.093 0.000 2.070 270 A HA 0.022 4.410 4.320 0.114 0.000 0.220 270 A C 2.201 179.652 177.584 -0.222 0.000 1.159 270 A CA 1.514 53.468 52.037 -0.138 0.000 0.656 270 A CB -0.798 18.150 19.000 -0.086 0.000 0.800 270 A HN 0.431 nan 8.150 nan 0.000 0.453 271 A N -0.559 122.205 122.820 -0.095 0.000 2.067 271 A HA 0.111 4.499 4.320 0.114 0.000 0.219 271 A C 1.847 179.426 177.584 -0.008 0.000 1.158 271 A CA 1.059 53.125 52.037 0.047 0.000 0.661 271 A CB -0.410 18.671 19.000 0.134 0.000 0.801 271 A HN 0.471 nan 8.150 nan 0.000 0.452 272 L N -0.470 120.700 121.223 -0.088 0.000 2.591 272 L HA 0.034 4.443 4.340 0.114 0.000 0.228 272 L C 1.681 178.479 176.870 -0.121 0.000 1.133 272 L CA 0.072 54.879 54.840 -0.056 0.000 0.880 272 L CB -0.104 41.932 42.059 -0.039 0.000 1.033 272 L HN 0.268 nan 8.230 nan 0.000 0.450 273 E N 0.249 120.272 120.200 -0.294 0.000 2.347 273 E HA -0.023 4.396 4.350 0.114 0.000 0.196 273 E C 0.147 176.582 176.600 -0.276 0.000 1.008 273 E CA 0.416 56.630 56.400 -0.311 0.000 0.852 273 E CB 0.041 29.498 29.700 -0.405 0.000 0.783 273 E HN 0.212 nan 8.360 nan 0.000 0.505 274 F N 1.623 121.573 119.950 -0.000 0.000 2.443 274 F HA 0.186 4.781 4.527 0.113 0.000 0.353 274 F C 0.865 176.651 175.800 -0.023 0.000 1.101 274 F CA -0.067 57.924 58.000 -0.015 0.000 1.226 274 F CB 0.551 39.539 39.000 -0.019 0.000 1.140 274 F HN -0.273 nan 8.300 nan 0.000 0.557 275 E N 0.644 120.945 120.200 0.168 0.000 2.293 275 E HA 0.166 4.585 4.350 0.114 0.000 0.270 275 E C -1.471 175.143 176.600 0.023 0.000 0.879 275 E CA -1.146 55.297 56.400 0.072 0.000 0.756 275 E CB 1.903 31.631 29.700 0.047 0.000 1.208 275 E HN 0.471 nan 8.360 nan 0.000 0.428 276 D N 0.721 121.117 120.400 -0.007 0.000 2.533 276 D HA 0.119 4.828 4.640 0.114 0.000 0.236 276 D C 0.960 177.218 176.300 -0.070 0.000 1.137 276 D CA 2.192 56.160 54.000 -0.054 0.000 0.867 276 D CB 0.354 41.132 40.800 -0.038 0.000 1.170 276 D HN 0.641 nan 8.370 nan 0.000 0.474 277 G N 3.192 111.905 108.800 -0.146 0.000 2.148 277 G HA2 -0.309 3.720 3.960 0.114 0.000 0.254 277 G HA3 -0.309 3.720 3.960 0.114 0.000 0.254 277 G C 0.426 175.210 174.900 -0.193 0.000 0.981 277 G CA 0.406 45.421 45.100 -0.142 0.000 0.670 277 G HN 0.651 nan 8.290 nan 0.000 0.528 278 M N 0.119 119.608 119.600 -0.186 0.000 2.250 278 M HA 0.692 5.240 4.480 0.114 0.000 0.344 278 M C -0.546 175.610 176.300 -0.240 0.000 1.150 278 M CA -0.671 54.565 55.300 -0.106 0.000 1.147 278 M CB 0.613 33.228 32.600 0.025 0.000 1.498 278 M HN 0.077 nan 8.290 nan 0.000 0.461 279 Y N 3.101 123.467 120.300 0.111 0.000 2.331 279 Y HA 0.681 5.300 4.550 0.115 0.000 0.338 279 Y C -0.002 175.955 175.900 0.096 0.000 0.976 279 Y CA -0.460 57.708 58.100 0.112 0.000 1.137 279 Y CB 1.547 40.058 38.460 0.084 0.000 1.172 279 Y HN 0.798 nan 8.280 nan 0.000 0.478 280 A N 3.317 126.256 122.820 0.200 0.000 2.454 280 A HA 0.608 4.996 4.320 0.114 0.000 0.302 280 A C -1.317 176.353 177.584 0.143 0.000 1.079 280 A CA -0.872 51.273 52.037 0.181 0.000 0.731 280 A CB 1.601 20.754 19.000 0.255 0.000 1.299 280 A HN 0.658 nan 8.150 nan 0.000 0.413 281 N N 1.752 120.525 118.700 0.122 0.000 2.399 281 N HA 0.493 5.302 4.740 0.114 0.000 0.280 281 N C -1.767 173.802 175.510 0.099 0.000 1.008 281 N CA -0.253 52.848 53.050 0.086 0.000 0.894 281 N CB 1.052 39.572 38.487 0.055 0.000 1.273 281 N HN 0.591 nan 8.380 nan 0.000 0.486 282 L N 2.479 123.759 121.223 0.095 0.000 2.298 282 L HA 0.502 4.910 4.340 0.114 0.000 0.284 282 L C 1.381 178.302 176.870 0.085 0.000 1.013 282 L CA -1.040 53.864 54.840 0.107 0.000 0.824 282 L CB 1.558 43.697 42.059 0.133 0.000 1.221 282 L HN 0.478 nan 8.230 nan 0.000 0.418 283 G N 3.210 112.060 108.800 0.085 0.000 2.636 283 G HA2 0.323 4.352 3.960 0.114 0.000 0.246 283 G HA3 0.323 4.352 3.960 0.114 0.000 0.246 283 G C 0.262 175.210 174.900 0.081 0.000 1.216 283 G CA -0.702 44.447 45.100 0.080 0.000 0.854 283 G HN 0.720 nan 8.290 nan 0.000 0.572 284 I N -0.612 120.004 120.570 0.077 0.000 2.872 284 I HA 0.448 4.687 4.170 0.114 0.000 0.291 284 I C 1.022 177.188 176.117 0.083 0.000 1.216 284 I CA 0.433 61.782 61.300 0.081 0.000 1.424 284 I CB 0.064 38.105 38.000 0.068 0.000 1.351 284 I HN 1.234 nan 8.210 nan 0.000 0.592 285 G N 4.592 113.446 108.800 0.091 0.000 2.554 285 G HA2 -0.286 3.742 3.960 0.114 0.000 0.253 285 G HA3 -0.286 3.742 3.960 0.114 0.000 0.253 285 G C 0.441 175.395 174.900 0.090 0.000 1.172 285 G CA 0.160 45.311 45.100 0.086 0.000 0.950 285 G HN 0.731 nan 8.290 nan 0.000 0.557 286 I N 2.597 123.213 120.570 0.076 0.000 2.248 286 I HA -0.141 4.097 4.170 0.114 0.000 0.248 286 I C -0.039 176.134 176.117 0.093 0.000 1.107 286 I CA 2.333 63.679 61.300 0.077 0.000 1.373 286 I CB -0.995 37.036 38.000 0.052 0.000 1.055 286 I HN 0.292 nan 8.210 nan 0.000 0.418 287 P HA -0.151 nan 4.420 nan 0.000 0.217 287 P C 1.781 179.178 177.300 0.162 0.000 1.151 287 P CA 1.001 64.168 63.100 0.113 0.000 0.828 287 P CB 0.068 31.825 31.700 0.095 0.000 0.788 288 L N -0.888 120.410 121.223 0.125 0.000 2.056 288 L HA -0.091 4.317 4.340 0.114 0.000 0.207 288 L C 2.108 179.042 176.870 0.106 0.000 1.078 288 L CA 1.687 56.587 54.840 0.100 0.000 0.749 288 L CB -1.409 40.695 42.059 0.075 0.000 0.901 288 L HN -0.136 nan 8.230 nan 0.000 0.433 289 L N -0.333 120.967 121.223 0.129 0.000 2.043 289 L HA -0.259 4.149 4.340 0.114 0.000 0.212 289 L C 2.709 179.719 176.870 0.234 0.000 1.075 289 L CA 1.366 56.299 54.840 0.154 0.000 0.752 289 L CB -1.041 41.118 42.059 0.167 0.000 0.891 289 L HN 0.414 nan 8.230 nan 0.000 0.432 290 A N 0.336 123.315 122.820 0.265 0.000 1.958 290 A HA -0.290 4.098 4.320 0.114 0.000 0.221 290 A C 2.476 180.341 177.584 0.468 0.000 1.178 290 A CA 2.280 54.543 52.037 0.378 0.000 0.642 290 A CB -0.847 18.321 19.000 0.279 0.000 0.816 290 A HN 0.590 nan 8.150 nan 0.000 0.453 291 S N 0.291 116.168 115.700 0.295 0.000 2.440 291 S HA -0.172 4.367 4.470 0.114 0.000 0.238 291 S C 1.411 175.969 174.600 -0.070 0.000 1.010 291 S CA 1.270 59.458 58.200 -0.020 0.000 0.972 291 S CB -0.666 62.441 63.200 -0.155 0.000 0.774 291 S HN 0.588 nan 8.310 nan 0.000 0.501 292 N N 0.781 119.466 118.700 -0.026 0.000 2.573 292 N HA 0.089 4.897 4.740 0.114 0.000 0.187 292 N C 0.057 175.370 175.510 -0.329 0.000 1.107 292 N CA 0.686 53.609 53.050 -0.211 0.000 0.918 292 N CB -0.406 37.897 38.487 -0.307 0.000 0.966 292 N HN 0.551 nan 8.380 nan 0.000 0.448 293 F N 0.240 120.203 119.950 0.022 0.000 2.647 293 F HA 0.375 4.970 4.527 0.114 0.000 0.300 293 F C 0.581 176.401 175.800 0.034 0.000 1.106 293 F CA -0.461 57.562 58.000 0.039 0.000 1.313 293 F CB 0.218 39.263 39.000 0.074 0.000 1.007 293 F HN -0.185 nan 8.300 nan 0.000 0.536 294 I N 0.448 121.065 120.570 0.080 0.000 2.471 294 I HA 0.013 4.251 4.170 0.114 0.000 0.286 294 I C 0.969 177.076 176.117 -0.016 0.000 1.079 294 I CA -0.321 60.978 61.300 -0.001 0.000 1.398 294 I CB 0.756 38.623 38.000 -0.220 0.000 1.403 294 I HN -0.003 nan 8.210 nan 0.000 0.530 295 S N 9.101 124.811 115.700 0.016 0.000 2.549 295 S HA 0.140 4.679 4.470 0.114 0.000 0.286 295 S C -1.071 173.505 174.600 -0.040 0.000 1.314 295 S CA -1.031 57.170 58.200 0.002 0.000 1.062 295 S CB 0.706 63.916 63.200 0.017 0.000 0.865 295 S HN 0.518 nan 8.310 nan 0.000 0.498 296 P HA -0.014 nan 4.420 nan 0.000 0.239 296 P C 0.129 177.397 177.300 -0.052 0.000 1.184 296 P CA 0.769 63.834 63.100 -0.057 0.000 0.760 296 P CB -0.322 31.349 31.700 -0.048 0.000 0.884 297 N N -0.881 117.795 118.700 -0.040 0.000 2.280 297 N HA 0.137 4.945 4.740 0.114 0.000 0.192 297 N C 0.710 176.193 175.510 -0.045 0.000 1.109 297 N CA -0.178 52.851 53.050 -0.035 0.000 0.855 297 N CB 0.123 38.598 38.487 -0.020 0.000 0.974 297 N HN 0.212 nan 8.380 nan 0.000 0.482 298 M N 1.590 121.153 119.600 -0.062 0.000 2.383 298 M HA 0.227 4.775 4.480 0.114 0.000 0.325 298 M C -0.920 175.296 176.300 -0.140 0.000 1.092 298 M CA -0.547 54.706 55.300 -0.079 0.000 0.961 298 M CB 1.487 34.056 32.600 -0.051 0.000 1.672 298 M HN -0.120 nan 8.290 nan 0.000 0.438 299 T N 2.217 116.664 114.554 -0.180 0.000 2.756 299 T HA 0.652 5.070 4.350 0.114 0.000 0.290 299 T C -0.715 173.717 174.700 -0.447 0.000 0.985 299 T CA -0.721 61.197 62.100 -0.302 0.000 0.955 299 T CB 0.757 69.460 68.868 -0.276 0.000 0.930 299 T HN 0.440 nan 8.240 nan 0.000 0.451 300 V N 4.715 124.326 119.914 -0.504 0.000 2.487 300 V HA 0.381 4.570 4.120 0.114 0.000 0.298 300 V C -0.436 175.306 176.094 -0.586 0.000 1.028 300 V CA -0.947 61.048 62.300 -0.507 0.000 0.860 300 V CB 1.338 32.899 31.823 -0.437 0.000 0.991 300 V HN 0.889 nan 8.190 nan 0.000 0.427 301 H N 5.418 124.318 119.070 -0.284 0.000 2.556 301 H HA 0.491 5.115 4.556 0.114 0.000 0.310 301 H C -0.562 174.721 175.328 -0.074 0.000 1.057 301 H CA -0.358 55.574 56.048 -0.194 0.000 1.264 301 H CB 1.582 31.183 29.762 -0.267 0.000 1.404 301 H HN 0.434 nan 8.280 nan 0.000 0.462 302 L N 3.056 124.302 121.223 0.038 0.000 2.275 302 L HA 0.230 4.638 4.340 0.114 0.000 0.288 302 L C 0.658 177.564 176.870 0.061 0.000 1.046 302 L CA -0.472 54.385 54.840 0.028 0.000 0.805 302 L CB 1.384 43.414 42.059 -0.049 0.000 1.193 302 L HN 0.393 nan 8.230 nan 0.000 0.426 303 Q N 2.103 121.952 119.800 0.083 0.000 2.230 303 Q HA 0.315 4.723 4.340 0.114 0.000 0.253 303 Q C -1.041 174.960 176.000 0.003 0.000 0.919 303 Q CA -0.094 55.750 55.803 0.068 0.000 0.908 303 Q CB 2.121 30.908 28.738 0.083 0.000 1.245 303 Q HN 0.584 nan 8.270 nan 0.000 0.437 304 S N 2.209 117.884 115.700 -0.041 0.000 2.498 304 S HA 0.123 4.661 4.470 0.114 0.000 0.317 304 S C 0.860 175.357 174.600 -0.171 0.000 1.090 304 S CA -0.607 57.534 58.200 -0.099 0.000 1.089 304 S CB 0.717 63.844 63.200 -0.122 0.000 0.997 304 S HN 0.664 nan 8.310 nan 0.000 0.470 305 E N 3.986 124.063 120.200 -0.205 0.000 2.331 305 E HA -0.185 4.233 4.350 0.114 0.000 0.199 305 E C 0.639 177.014 176.600 -0.375 0.000 1.008 305 E CA 0.950 57.130 56.400 -0.367 0.000 0.843 305 E CB -0.502 28.983 29.700 -0.358 0.000 0.761 305 E HN 0.755 nan 8.360 nan 0.000 0.507 306 N N 0.937 119.341 118.700 -0.494 0.000 2.434 306 N HA 0.034 4.842 4.740 0.114 0.000 0.196 306 N C 0.834 176.061 175.510 -0.472 0.000 1.183 306 N CA 0.771 53.374 53.050 -0.745 0.000 0.849 306 N CB 0.373 37.947 38.487 -1.522 0.000 0.992 306 N HN 0.306 nan 8.380 nan 0.000 0.460 307 G N 0.156 108.715 108.800 -0.403 0.000 2.181 307 G HA2 -0.108 3.920 3.960 0.114 0.000 0.152 307 G HA3 -0.108 3.920 3.960 0.114 0.000 0.152 307 G C -0.593 173.661 174.900 -1.077 0.000 1.026 307 G CA -0.349 44.364 45.100 -0.646 0.000 0.699 307 G HN 0.333 nan 8.290 nan 0.000 0.497 308 I N -0.381 119.765 120.570 -0.707 0.000 2.647 308 I HA 0.685 4.924 4.170 0.114 0.000 0.295 308 I C -0.753 175.232 176.117 -0.220 0.000 1.078 308 I CA -1.368 59.591 61.300 -0.569 0.000 1.048 308 I CB 2.194 40.028 38.000 -0.276 0.000 1.239 308 I HN 0.048 nan 8.210 nan 0.000 0.421 309 L N 4.770 125.909 121.223 -0.140 0.000 2.372 309 L HA 0.818 5.226 4.340 0.114 0.000 0.274 309 L C 0.194 177.031 176.870 -0.055 0.000 0.988 309 L CA 0.151 55.032 54.840 0.069 0.000 0.833 309 L CB 1.422 43.609 42.059 0.214 0.000 1.236 309 L HN 0.812 nan 8.230 nan 0.000 0.410 310 G N 4.576 113.371 108.800 -0.009 0.000 2.327 310 G HA2 -0.132 3.896 3.960 0.114 0.000 0.159 310 G HA3 -0.132 3.896 3.960 0.114 0.000 0.159 310 G C -0.250 174.607 174.900 -0.071 0.000 1.056 310 G CA -0.253 44.836 45.100 -0.017 0.000 0.751 310 G HN 0.609 nan 8.290 nan 0.000 0.488 311 L N 0.434 121.614 121.223 -0.072 0.000 2.514 311 L HA 0.460 4.868 4.340 0.114 0.000 0.280 311 L C 1.479 178.287 176.870 -0.102 0.000 1.223 311 L CA 0.820 55.607 54.840 -0.088 0.000 0.864 311 L CB 0.478 42.486 42.059 -0.086 0.000 1.118 311 L HN 0.362 nan 8.230 nan 0.000 0.494 312 G N 2.724 111.463 108.800 -0.102 0.000 2.887 312 G HA2 0.660 4.688 3.960 0.114 0.000 0.277 312 G HA3 0.660 4.688 3.960 0.114 0.000 0.277 312 G C -2.631 172.176 174.900 -0.155 0.000 1.346 312 G CA -0.911 44.122 45.100 -0.112 0.000 1.058 312 G HN 0.427 nan 8.290 nan 0.000 0.535 313 P HA 0.187 nan 4.420 nan 0.000 0.277 313 P C -0.914 176.297 177.300 -0.149 0.000 1.276 313 P CA -0.421 62.547 63.100 -0.220 0.000 0.788 313 P CB 0.512 32.127 31.700 -0.141 0.000 1.114 314 Y N 0.127 120.412 120.300 -0.026 0.000 2.578 314 Y HA 0.097 4.715 4.550 0.114 0.000 0.339 314 Y C -1.214 174.676 175.900 -0.017 0.000 1.231 314 Y CA -1.637 56.453 58.100 -0.017 0.000 1.461 314 Y CB -1.197 37.255 38.460 -0.014 0.000 1.323 314 Y HN 0.306 nan 8.280 nan 0.000 0.590 315 P HA 0.138 nan 4.420 nan 0.000 0.274 315 P C -0.667 176.670 177.300 0.061 0.000 1.237 315 P CA -0.305 62.845 63.100 0.084 0.000 0.793 315 P CB 1.124 32.862 31.700 0.064 0.000 0.977 316 L N 1.585 122.830 121.223 0.036 0.000 2.439 316 L HA 0.049 4.457 4.340 0.114 0.000 0.269 316 L C 2.445 179.323 176.870 0.014 0.000 1.179 316 L CA -0.027 54.826 54.840 0.022 0.000 0.828 316 L CB 0.035 42.103 42.059 0.014 0.000 1.106 316 L HN 0.464 nan 8.230 nan 0.000 0.467 317 Q N 2.587 122.391 119.800 0.006 0.000 2.242 317 Q HA -0.274 4.135 4.340 0.114 0.000 0.211 317 Q C 1.406 177.407 176.000 0.001 0.000 0.992 317 Q CA 2.577 58.380 55.803 -0.001 0.000 0.889 317 Q CB -0.139 28.596 28.738 -0.005 0.000 0.913 317 Q HN 0.796 nan 8.270 nan 0.000 0.422 318 N N -1.615 117.088 118.700 0.004 0.000 2.398 318 N HA -0.055 4.753 4.740 0.114 0.000 0.188 318 N C 0.634 176.147 175.510 0.005 0.000 1.122 318 N CA 0.371 53.423 53.050 0.004 0.000 0.866 318 N CB 0.103 38.592 38.487 0.004 0.000 0.970 318 N HN 0.340 nan 8.380 nan 0.000 0.462 319 E N 0.753 120.958 120.200 0.009 0.000 2.479 319 E HA 0.100 4.518 4.350 0.114 0.000 0.193 319 E C -0.158 176.447 176.600 0.009 0.000 1.049 319 E CA -0.232 56.174 56.400 0.010 0.000 0.870 319 E CB 0.744 30.454 29.700 0.016 0.000 0.944 319 E HN 0.093 nan 8.360 nan 0.000 0.492 320 V N 2.801 122.720 119.914 0.008 0.000 2.509 320 V HA -0.077 4.111 4.120 0.114 0.000 0.297 320 V C 0.036 176.128 176.094 -0.003 0.000 1.014 320 V CA 0.773 63.077 62.300 0.007 0.000 1.127 320 V CB 0.367 32.191 31.823 0.001 0.000 0.925 320 V HN 0.131 nan 8.190 nan 0.000 0.480 321 D N 4.142 124.540 120.400 -0.004 0.000 2.696 321 D HA 0.487 5.195 4.640 0.114 0.000 0.251 321 D C 0.600 176.888 176.300 -0.021 0.000 1.188 321 D CA -0.127 53.858 54.000 -0.024 0.000 0.876 321 D CB 2.146 42.919 40.800 -0.043 0.000 1.334 321 D HN 0.481 nan 8.370 nan 0.000 0.540 322 A N 3.400 126.208 122.820 -0.020 0.000 2.178 322 A HA -0.136 4.252 4.320 0.114 0.000 0.218 322 A C 1.228 178.803 177.584 -0.014 0.000 1.157 322 A CA 1.094 53.129 52.037 -0.003 0.000 0.689 322 A CB 0.025 19.031 19.000 0.010 0.000 0.787 322 A HN 0.504 nan 8.150 nan 0.000 0.465 323 D N -1.107 119.253 120.400 -0.067 0.000 2.339 323 D HA 0.155 4.863 4.640 0.114 0.000 0.217 323 D C 0.026 176.260 176.300 -0.111 0.000 1.050 323 D CA 0.323 54.257 54.000 -0.110 0.000 0.856 323 D CB 0.296 40.963 40.800 -0.222 0.000 0.922 323 D HN 0.313 nan 8.370 nan 0.000 0.518 324 L N 2.106 123.297 121.223 -0.053 0.000 2.388 324 L HA 0.410 4.818 4.340 0.114 0.000 0.267 324 L C -0.793 176.099 176.870 0.037 0.000 0.995 324 L CA -0.468 54.365 54.840 -0.011 0.000 0.864 324 L CB 0.767 42.832 42.059 0.011 0.000 1.216 324 L HN -0.140 nan 8.230 nan 0.000 0.430 325 I N 0.746 121.348 120.570 0.053 0.000 3.042 325 I HA 0.611 4.849 4.170 0.114 0.000 0.310 325 I C -0.695 175.470 176.117 0.079 0.000 1.117 325 I CA -0.977 60.378 61.300 0.092 0.000 1.003 325 I CB 2.140 40.221 38.000 0.135 0.000 1.228 325 I HN 0.414 nan 8.210 nan 0.000 0.443 326 N N 2.431 121.194 118.700 0.107 0.000 2.495 326 N HA 0.463 5.271 4.740 0.114 0.000 0.294 326 N C 0.704 176.288 175.510 0.122 0.000 1.276 326 N CA -0.173 52.919 53.050 0.071 0.000 0.973 326 N CB 0.414 38.950 38.487 0.081 0.000 1.143 326 N HN 0.800 nan 8.380 nan 0.000 0.589 327 A N -1.355 121.520 122.820 0.093 0.000 2.066 327 A HA 0.140 4.528 4.320 0.114 0.000 0.218 327 A C 1.763 179.500 177.584 0.255 0.000 1.157 327 A CA 1.250 53.409 52.037 0.203 0.000 0.670 327 A CB -1.403 17.667 19.000 0.117 0.000 0.804 327 A HN 0.782 nan 8.150 nan 0.000 0.453 328 G N -1.038 107.850 108.800 0.147 0.000 3.026 328 G HA2 0.212 4.240 3.960 0.114 0.000 0.208 328 G HA3 0.212 4.240 3.960 0.114 0.000 0.208 328 G C 0.608 175.563 174.900 0.091 0.000 1.169 328 G CA 0.359 45.509 45.100 0.083 0.000 0.788 328 G HN 0.523 nan 8.290 nan 0.000 0.533 329 K N -0.453 120.050 120.400 0.171 0.000 3.192 329 K HA -0.165 4.224 4.320 0.114 0.000 0.278 329 K C -0.391 176.272 176.600 0.105 0.000 1.164 329 K CA 0.846 57.222 56.287 0.149 0.000 0.816 329 K CB -1.342 31.193 32.500 0.058 0.000 1.256 329 K HN 0.564 nan 8.250 nan 0.000 0.497 330 E N 1.081 121.353 120.200 0.120 0.000 2.204 330 E HA 0.173 4.591 4.350 0.114 0.000 0.276 330 E C 0.248 176.920 176.600 0.120 0.000 0.974 330 E CA -0.616 55.842 56.400 0.097 0.000 0.815 330 E CB 1.130 30.915 29.700 0.141 0.000 1.119 330 E HN 0.206 nan 8.360 nan 0.000 0.393 331 T N -0.578 114.021 114.554 0.075 0.000 2.928 331 T HA 0.301 4.719 4.350 0.114 0.000 0.305 331 T C 0.441 175.251 174.700 0.182 0.000 1.035 331 T CA -0.718 61.435 62.100 0.088 0.000 1.145 331 T CB 0.252 69.146 68.868 0.043 0.000 0.963 331 T HN 0.324 nan 8.240 nan 0.000 0.545 332 V N -0.480 119.521 119.914 0.146 0.000 3.076 332 V HA 0.982 5.171 4.120 0.114 0.000 0.311 332 V C -0.049 176.089 176.094 0.072 0.000 1.346 332 V CA -0.610 61.775 62.300 0.142 0.000 1.056 332 V CB 1.473 33.343 31.823 0.078 0.000 1.093 332 V HN 1.298 nan 8.190 nan 0.000 0.468 333 T N -1.328 113.244 114.554 0.029 0.000 2.804 333 T HA 0.885 5.304 4.350 0.114 0.000 0.290 333 T C -0.537 174.155 174.700 -0.014 0.000 1.099 333 T CA -0.148 61.961 62.100 0.015 0.000 1.011 333 T CB 1.433 70.303 68.868 0.003 0.000 1.291 333 T HN 2.186 nan 8.240 nan 0.000 0.523 334 V N -1.000 118.902 119.914 -0.019 0.000 2.914 334 V HA 0.791 4.979 4.120 0.114 0.000 0.314 334 V C -0.555 175.507 176.094 -0.053 0.000 1.084 334 V CA -1.323 60.940 62.300 -0.061 0.000 0.963 334 V CB 1.196 32.950 31.823 -0.116 0.000 1.025 334 V HN 1.015 nan 8.190 nan 0.000 0.432 335 L N 1.679 122.866 121.223 -0.060 0.000 2.431 335 L HA 0.573 4.981 4.340 0.114 0.000 0.260 335 L C -2.094 174.755 176.870 -0.035 0.000 1.098 335 L CA -1.834 52.980 54.840 -0.043 0.000 0.800 335 L CB 0.926 42.960 42.059 -0.041 0.000 1.210 335 L HN 0.466 nan 8.230 nan 0.000 0.465 336 P HA 0.070 nan 4.420 nan 0.000 0.267 336 P C 0.439 177.732 177.300 -0.012 0.000 1.200 336 P CA 0.488 63.581 63.100 -0.012 0.000 0.772 336 P CB 0.470 32.167 31.700 -0.005 0.000 0.855 337 G N 0.455 109.244 108.800 -0.018 0.000 2.153 337 G HA2 -0.108 3.921 3.960 0.114 0.000 0.252 337 G HA3 -0.108 3.921 3.960 0.114 0.000 0.252 337 G C 0.452 175.318 174.900 -0.057 0.000 0.994 337 G CA 0.019 45.103 45.100 -0.025 0.000 0.698 337 G HN 0.836 nan 8.290 nan 0.000 0.521 338 A N -0.494 122.270 122.820 -0.094 0.000 2.296 338 A HA 0.897 5.286 4.320 0.114 0.000 0.264 338 A C 0.779 178.227 177.584 -0.226 0.000 1.097 338 A CA 0.819 52.751 52.037 -0.175 0.000 0.811 338 A CB 0.767 19.606 19.000 -0.268 0.000 1.072 338 A HN 1.937 nan 8.150 nan 0.000 0.495 339 S N -1.375 114.147 115.700 -0.297 0.000 2.588 339 S HA 0.749 5.287 4.470 0.114 0.000 0.275 339 S C -1.423 172.855 174.600 -0.535 0.000 1.130 339 S CA -0.614 57.444 58.200 -0.237 0.000 0.855 339 S CB 0.921 64.145 63.200 0.039 0.000 1.116 339 S HN 0.521 nan 8.310 nan 0.000 0.472 340 Y N 0.778 120.948 120.300 -0.217 0.000 2.485 340 Y HA 0.821 5.439 4.550 0.113 0.000 0.345 340 Y C -0.343 175.275 175.900 -0.470 0.000 0.998 340 Y CA -1.033 56.749 58.100 -0.530 0.000 1.059 340 Y CB 1.584 39.848 38.460 -0.326 0.000 1.234 340 Y HN 0.879 nan 8.280 nan 0.000 0.461 341 F N -2.049 117.880 119.950 -0.034 0.000 2.779 341 F HA 0.713 5.309 4.527 0.114 0.000 0.316 341 F C -0.473 175.212 175.800 -0.193 0.000 1.164 341 F CA -1.752 56.163 58.000 -0.141 0.000 0.924 341 F CB 0.335 39.242 39.000 -0.155 0.000 1.348 341 F HN 0.326 nan 8.300 nan 0.000 0.467 342 S N -0.245 115.459 115.700 0.006 0.000 2.645 342 S HA 0.339 4.878 4.470 0.114 0.000 0.266 342 S C 0.678 175.208 174.600 -0.117 0.000 1.258 342 S CA 0.093 58.202 58.200 -0.152 0.000 0.990 342 S CB 1.240 64.313 63.200 -0.212 0.000 0.967 342 S HN 0.692 nan 8.310 nan 0.000 0.556 343 S N 1.547 117.073 115.700 -0.290 0.000 2.370 343 S HA -0.148 4.390 4.470 0.114 0.000 0.226 343 S C 1.745 176.250 174.600 -0.159 0.000 1.033 343 S CA 1.565 59.560 58.200 -0.341 0.000 1.011 343 S CB -0.754 61.823 63.200 -1.038 0.000 0.852 343 S HN 0.928 nan 8.310 nan 0.000 0.457 344 D N 1.355 121.624 120.400 -0.217 0.000 2.117 344 D HA -0.174 4.534 4.640 0.114 0.000 0.197 344 D C 1.806 178.060 176.300 -0.076 0.000 0.987 344 D CA 1.253 55.183 54.000 -0.117 0.000 0.829 344 D CB -0.656 40.054 40.800 -0.150 0.000 0.961 344 D HN 0.376 nan 8.370 nan 0.000 0.460 345 E N 1.082 121.226 120.200 -0.094 0.000 2.077 345 E HA -0.175 4.243 4.350 0.114 0.000 0.193 345 E C 2.078 178.560 176.600 -0.196 0.000 0.989 345 E CA 1.560 57.878 56.400 -0.136 0.000 0.800 345 E CB -0.478 29.160 29.700 -0.105 0.000 0.746 345 E HN 0.167 nan 8.360 nan 0.000 0.452 346 S N -1.352 114.310 115.700 -0.062 0.000 2.356 346 S HA -0.118 4.420 4.470 0.114 0.000 0.223 346 S C 1.585 176.004 174.600 -0.301 0.000 1.032 346 S CA 1.270 59.394 58.200 -0.127 0.000 1.005 346 S CB -0.447 62.711 63.200 -0.070 0.000 0.867 346 S HN 0.389 nan 8.310 nan 0.000 0.449 347 F N 1.293 121.198 119.950 -0.075 0.000 2.710 347 F HA 0.361 4.957 4.527 0.115 0.000 0.298 347 F C 2.265 178.030 175.800 -0.058 0.000 1.137 347 F CA 0.411 58.381 58.000 -0.049 0.000 1.444 347 F CB -0.375 38.604 39.000 -0.035 0.000 1.111 347 F HN 0.269 nan 8.300 nan 0.000 0.580 348 A N -0.219 122.608 122.820 0.012 0.000 1.929 348 A HA -0.154 4.234 4.320 0.114 0.000 0.216 348 A C 2.228 179.793 177.584 -0.031 0.000 1.176 348 A CA 1.205 53.223 52.037 -0.031 0.000 0.628 348 A CB -0.600 18.335 19.000 -0.107 0.000 0.816 348 A HN 0.380 nan 8.150 nan 0.000 0.444 349 M N -0.627 118.888 119.600 -0.142 0.000 2.175 349 M HA -0.079 4.469 4.480 0.114 0.000 0.264 349 M C 1.792 178.097 176.300 0.010 0.000 1.063 349 M CA 1.702 56.908 55.300 -0.157 0.000 1.119 349 M CB -0.240 32.124 32.600 -0.392 0.000 1.377 349 M HN 0.429 nan 8.290 nan 0.000 0.415 350 I N -0.776 119.768 120.570 -0.042 0.000 2.235 350 I HA -0.226 4.012 4.170 0.114 0.000 0.241 350 I C 2.556 178.719 176.117 0.077 0.000 1.085 350 I CA 0.931 62.232 61.300 0.003 0.000 1.378 350 I CB -0.441 37.522 38.000 -0.061 0.000 1.076 350 I HN 0.255 nan 8.210 nan 0.000 0.415 351 R N 1.049 121.622 120.500 0.122 0.000 2.105 351 R HA -0.143 4.265 4.340 0.114 0.000 0.239 351 R C 2.054 178.406 176.300 0.087 0.000 1.135 351 R CA 1.596 57.776 56.100 0.133 0.000 0.967 351 R CB -0.494 29.898 30.300 0.152 0.000 0.861 351 R HN 0.426 nan 8.270 nan 0.000 0.442 352 G N -1.360 107.487 108.800 0.079 0.000 2.776 352 G HA2 0.070 4.099 3.960 0.114 0.000 0.209 352 G HA3 0.070 4.099 3.960 0.114 0.000 0.209 352 G C 0.803 175.578 174.900 -0.207 0.000 1.145 352 G CA 0.398 45.502 45.100 0.008 0.000 0.791 352 G HN 0.563 nan 8.290 nan 0.000 0.530 353 G N -0.141 108.595 108.800 -0.107 0.000 2.168 353 G HA2 -0.308 3.720 3.960 0.114 0.000 0.257 353 G HA3 -0.308 3.720 3.960 0.114 0.000 0.257 353 G C 0.925 175.681 174.900 -0.239 0.000 0.997 353 G CA 0.598 45.610 45.100 -0.146 0.000 0.708 353 G HN 0.613 nan 8.290 nan 0.000 0.520 354 H N -1.017 118.008 119.070 -0.076 0.000 2.495 354 H HA 0.098 4.722 4.556 0.113 0.000 0.287 354 H C 1.510 176.775 175.328 -0.105 0.000 1.033 354 H CA 1.180 57.152 56.048 -0.127 0.000 1.307 354 H CB 0.244 29.879 29.762 -0.212 0.000 1.401 354 H HN 0.343 nan 8.280 nan 0.000 0.555 355 V N 2.590 122.526 119.914 0.037 0.000 2.488 355 V HA -0.034 4.154 4.120 0.114 0.000 0.277 355 V C 0.710 176.861 176.094 0.095 0.000 1.046 355 V CA 0.057 62.407 62.300 0.085 0.000 0.986 355 V CB 1.268 33.130 31.823 0.065 0.000 0.989 355 V HN 0.390 nan 8.190 nan 0.000 0.475 356 N N 3.411 122.205 118.700 0.157 0.000 2.300 356 N HA 0.095 4.903 4.740 0.114 0.000 0.179 356 N C -0.028 175.536 175.510 0.091 0.000 1.016 356 N CA 0.344 53.465 53.050 0.119 0.000 0.876 356 N CB 0.212 38.788 38.487 0.148 0.000 0.979 356 N HN 0.521 nan 8.380 nan 0.000 0.432 357 L N 0.096 121.383 121.223 0.106 0.000 2.438 357 L HA 0.458 4.867 4.340 0.114 0.000 0.270 357 L C -1.381 175.541 176.870 0.087 0.000 0.972 357 L CA -0.314 54.576 54.840 0.082 0.000 0.831 357 L CB 2.275 44.384 42.059 0.083 0.000 1.273 357 L HN -0.230 nan 8.230 nan 0.000 0.405 358 T N 6.154 120.748 114.554 0.066 0.000 2.792 358 T HA 0.605 5.024 4.350 0.114 0.000 0.280 358 T C -0.755 173.978 174.700 0.055 0.000 0.990 358 T CA -0.177 61.964 62.100 0.069 0.000 0.960 358 T CB 0.984 69.892 68.868 0.066 0.000 0.939 358 T HN 0.677 nan 8.240 nan 0.000 0.439 359 M N 5.633 125.269 119.600 0.061 0.000 2.259 359 M HA 0.708 5.256 4.480 0.114 0.000 0.304 359 M C -2.020 174.314 176.300 0.057 0.000 1.019 359 M CA -0.785 54.539 55.300 0.040 0.000 0.922 359 M CB 0.794 33.401 32.600 0.012 0.000 1.600 359 M HN 0.555 nan 8.290 nan 0.000 0.433 360 L N 2.849 124.102 121.223 0.051 0.000 2.600 360 L HA 1.023 5.432 4.340 0.114 0.000 0.257 360 L C -0.170 176.732 176.870 0.054 0.000 1.048 360 L CA -0.770 54.107 54.840 0.062 0.000 0.869 360 L CB 0.599 42.703 42.059 0.075 0.000 1.482 360 L HN 0.623 nan 8.230 nan 0.000 0.408 361 G N -0.878 107.959 108.800 0.061 0.000 2.599 361 G HA2 0.771 4.799 3.960 0.114 0.000 0.264 361 G HA3 0.771 4.799 3.960 0.114 0.000 0.264 361 G C -0.904 174.031 174.900 0.058 0.000 1.200 361 G CA -0.013 45.120 45.100 0.053 0.000 0.896 361 G HN 1.219 nan 8.290 nan 0.000 0.536 362 A N 0.233 123.081 122.820 0.046 0.000 2.589 362 A HA 0.565 4.953 4.320 0.114 0.000 0.296 362 A C 0.497 178.098 177.584 0.028 0.000 1.062 362 A CA -0.530 51.535 52.037 0.047 0.000 0.686 362 A CB 1.075 20.097 19.000 0.036 0.000 1.282 362 A HN 0.565 nan 8.150 nan 0.000 0.404 363 M N 0.007 119.625 119.600 0.030 0.000 2.299 363 M HA 0.098 4.646 4.480 0.114 0.000 0.264 363 M C 0.482 176.779 176.300 -0.006 0.000 1.095 363 M CA 1.393 56.699 55.300 0.011 0.000 1.165 363 M CB 0.034 32.638 32.600 0.007 0.000 1.349 363 M HN 0.731 nan 8.290 nan 0.000 0.446 364 Q N -0.222 119.576 119.800 -0.003 0.000 2.379 364 Q HA 0.646 5.055 4.340 0.114 0.000 0.278 364 Q C -1.510 174.479 176.000 -0.018 0.000 1.068 364 Q CA -0.702 55.089 55.803 -0.020 0.000 0.816 364 Q CB 3.541 32.270 28.738 -0.015 0.000 1.387 364 Q HN -0.016 nan 8.270 nan 0.000 0.413 365 V N 0.837 120.721 119.914 -0.050 0.000 2.876 365 V HA 0.596 4.784 4.120 0.114 0.000 0.312 365 V C -0.450 175.600 176.094 -0.074 0.000 1.085 365 V CA -0.704 61.566 62.300 -0.050 0.000 0.945 365 V CB 2.081 33.860 31.823 -0.073 0.000 1.017 365 V HN 0.899 nan 8.190 nan 0.000 0.428 366 S N 2.353 118.023 115.700 -0.050 0.000 2.651 366 S HA 0.390 4.928 4.470 0.114 0.000 0.291 366 S C 1.058 175.583 174.600 -0.125 0.000 1.141 366 S CA -0.056 58.105 58.200 -0.065 0.000 1.027 366 S CB 1.521 64.722 63.200 0.002 0.000 1.043 366 S HN 0.832 nan 8.310 nan 0.000 0.530 367 K N 0.643 120.916 120.400 -0.212 0.000 2.127 367 K HA -0.204 4.184 4.320 0.114 0.000 0.208 367 K C 0.532 176.867 176.600 -0.443 0.000 1.047 367 K CA 2.043 58.098 56.287 -0.386 0.000 0.927 367 K CB -0.444 31.730 32.500 -0.542 0.000 0.716 367 K HN 0.784 nan 8.250 nan 0.000 0.450 368 Y N -0.938 119.355 120.300 -0.011 0.000 2.485 368 Y HA 0.293 4.912 4.550 0.115 0.000 0.260 368 Y C 1.217 177.122 175.900 0.008 0.000 1.173 368 Y CA 0.098 58.201 58.100 0.005 0.000 1.252 368 Y CB 1.237 39.706 38.460 0.014 0.000 1.123 368 Y HN 0.343 nan 8.280 nan 0.000 0.524 369 G N -0.466 108.385 108.800 0.084 0.000 2.154 369 G HA2 -0.213 3.815 3.960 0.114 0.000 0.186 369 G HA3 -0.213 3.815 3.960 0.114 0.000 0.186 369 G C -0.445 174.493 174.900 0.063 0.000 1.000 369 G CA -0.399 44.739 45.100 0.064 0.000 0.664 369 G HN 0.183 nan 8.290 nan 0.000 0.513 370 D N 0.039 120.477 120.400 0.065 0.000 2.399 370 D HA 0.492 5.201 4.640 0.114 0.000 0.241 370 D C 0.281 176.608 176.300 0.045 0.000 1.133 370 D CA 0.157 54.192 54.000 0.059 0.000 0.890 370 D CB 1.848 42.682 40.800 0.056 0.000 1.201 370 D HN 0.328 nan 8.370 nan 0.000 0.432 371 L N 0.987 122.248 121.223 0.062 0.000 2.362 371 L HA 0.636 5.044 4.340 0.114 0.000 0.275 371 L C -1.236 175.696 176.870 0.104 0.000 0.998 371 L CA -0.819 54.063 54.840 0.070 0.000 0.820 371 L CB 1.714 43.820 42.059 0.079 0.000 1.270 371 L HN 0.358 nan 8.230 nan 0.000 0.415 372 A N 4.250 127.125 122.820 0.092 0.000 2.360 372 A HA 0.622 5.010 4.320 0.114 0.000 0.309 372 A C -0.340 177.314 177.584 0.116 0.000 1.311 372 A CA -0.346 51.758 52.037 0.112 0.000 0.805 372 A CB 0.028 19.055 19.000 0.045 0.000 1.144 372 A HN 0.792 nan 8.150 nan 0.000 0.486 373 N N 1.841 120.673 118.700 0.220 0.000 2.471 373 N HA 0.011 4.819 4.740 0.114 0.000 0.270 373 N C -0.088 175.597 175.510 0.290 0.000 1.490 373 N CA -0.097 53.067 53.050 0.190 0.000 0.850 373 N CB 0.106 38.688 38.487 0.159 0.000 1.411 373 N HN 0.857 nan 8.380 nan 0.000 0.488 374 W N -0.243 121.095 121.300 0.064 0.000 1.807 374 W HA 0.536 5.264 4.660 0.115 0.000 0.251 374 W C -0.992 175.575 176.519 0.080 0.000 0.848 374 W CA -0.367 57.028 57.345 0.084 0.000 1.157 374 W CB 0.145 29.660 29.460 0.091 0.000 0.992 374 W HN -0.060 nan 8.180 nan 0.000 0.506 375 M N 1.726 120.905 119.600 -0.702 0.000 2.413 375 M HA 0.522 5.070 4.480 0.114 0.000 0.287 375 M C -1.995 174.069 176.300 -0.394 0.000 1.186 375 M CA -0.331 54.550 55.300 -0.699 0.000 0.927 375 M CB 2.885 34.667 32.600 -1.365 0.000 1.715 375 M HN -0.080 nan 8.290 nan 0.000 0.478 382 K N 1.853 122.315 120.400 0.103 0.000 2.400 382 K HA 0.626 5.014 4.320 0.114 0.000 0.194 382 K C 1.045 177.611 176.600 -0.057 0.000 1.033 382 K CA 0.725 56.952 56.287 -0.100 0.000 1.021 382 K CB 0.679 33.013 32.500 -0.277 0.000 0.808 382 K HN 1.333 nan 8.250 nan 0.000 0.505 383 G N 1.625 110.580 108.800 0.259 0.000 2.570 383 G HA2 -0.176 3.852 3.960 0.114 0.000 0.686 383 G HA3 -0.176 3.852 3.960 0.114 0.000 0.686 383 G C 0.180 175.368 174.900 0.479 0.000 1.257 383 G CA -0.290 45.028 45.100 0.363 0.000 0.846 383 G HN 0.037 nan 8.290 nan 0.000 0.627 384 M N 0.755 120.477 119.600 0.203 0.000 2.595 384 M HA 0.355 4.903 4.480 0.114 0.000 0.248 384 M C 1.533 177.890 176.300 0.095 0.000 1.119 384 M CA 1.979 57.294 55.300 0.025 0.000 1.079 384 M CB -1.509 30.702 32.600 -0.648 0.000 1.472 384 M HN 2.757 nan 8.290 nan 0.000 0.501 385 G N 1.505 110.401 108.800 0.160 0.000 2.596 385 G HA2 -0.316 3.712 3.960 0.114 0.000 0.295 385 G HA3 -0.316 3.712 3.960 0.114 0.000 0.295 385 G C 0.627 175.597 174.900 0.117 0.000 1.240 385 G CA 0.417 45.622 45.100 0.174 0.000 0.985 385 G HN 0.794 nan 8.290 nan 0.000 0.555 386 G N -0.039 108.892 108.800 0.218 0.000 3.088 386 G HA2 0.545 4.573 3.960 0.114 0.000 0.217 386 G HA3 0.545 4.573 3.960 0.114 0.000 0.217 386 G C 1.745 176.786 174.900 0.234 0.000 1.159 386 G CA 1.778 47.067 45.100 0.315 0.000 0.760 386 G HN 1.702 nan 8.290 nan 0.000 0.550 387 A N 1.298 124.201 122.820 0.139 0.000 1.903 387 A HA -0.154 4.234 4.320 0.114 0.000 0.219 387 A C 2.344 179.968 177.584 0.066 0.000 1.191 387 A CA 1.817 53.917 52.037 0.105 0.000 0.638 387 A CB -0.375 18.685 19.000 0.100 0.000 0.823 387 A HN 0.402 nan 8.150 nan 0.000 0.451 388 M N -0.799 118.793 119.600 -0.014 0.000 2.229 388 M HA -0.127 4.421 4.480 0.114 0.000 0.264 388 M C 1.293 177.624 176.300 0.052 0.000 1.063 388 M CA 1.458 56.740 55.300 -0.031 0.000 1.114 388 M CB -0.514 32.000 32.600 -0.144 0.000 1.387 388 M HN 0.421 nan 8.290 nan 0.000 0.420 389 D N 0.434 120.898 120.400 0.107 0.000 2.194 389 D HA -0.034 4.674 4.640 0.114 0.000 0.204 389 D C 2.037 178.457 176.300 0.200 0.000 0.964 389 D CA 1.068 55.185 54.000 0.195 0.000 0.846 389 D CB 0.034 41.049 40.800 0.358 0.000 0.962 389 D HN 0.362 nan 8.370 nan 0.000 0.490 390 L N 0.992 122.328 121.223 0.188 0.000 2.201 390 L HA -0.100 4.308 4.340 0.114 0.000 0.212 390 L C 2.142 179.072 176.870 0.101 0.000 1.105 390 L CA 0.664 55.585 54.840 0.135 0.000 0.775 390 L CB -0.022 42.112 42.059 0.124 0.000 0.913 390 L HN -0.001 nan 8.230 nan 0.000 0.440 391 V N -4.763 115.208 119.914 0.094 0.000 3.271 391 V HA 0.158 4.346 4.120 0.114 0.000 0.327 391 V C 1.790 177.931 176.094 0.078 0.000 1.389 391 V CA 0.486 62.834 62.300 0.079 0.000 1.156 391 V CB 0.066 31.933 31.823 0.074 0.000 1.103 391 V HN 0.352 nan 8.190 nan 0.000 0.453 392 S N -0.583 115.172 115.700 0.091 0.000 2.527 392 S HA 0.137 4.675 4.470 0.114 0.000 0.222 392 S C 1.084 175.731 174.600 0.079 0.000 0.985 392 S CA 0.684 58.939 58.200 0.092 0.000 0.921 392 S CB -0.095 63.177 63.200 0.120 0.000 0.772 392 S HN 0.642 nan 8.310 nan 0.000 0.529 393 S N -0.001 115.741 115.700 0.071 0.000 2.489 393 S HA 0.731 5.269 4.470 0.114 0.000 0.291 393 S C 0.911 175.532 174.600 0.036 0.000 1.151 393 S CA -0.238 57.994 58.200 0.053 0.000 1.082 393 S CB 1.364 64.589 63.200 0.041 0.000 1.019 393 S HN 0.457 nan 8.310 nan 0.000 0.492 394 A N 4.407 127.243 122.820 0.026 0.000 2.067 394 A HA 0.116 4.505 4.320 0.114 0.000 0.217 394 A C 1.729 179.321 177.584 0.014 0.000 1.156 394 A CA 0.796 52.845 52.037 0.020 0.000 0.683 394 A CB -0.258 18.750 19.000 0.014 0.000 0.808 394 A HN 0.872 nan 8.150 nan 0.000 0.455 395 K N -0.116 120.285 120.400 0.002 0.000 2.525 395 K HA 0.026 4.414 4.320 0.114 0.000 0.192 395 K C -0.415 176.183 176.600 -0.003 0.000 1.029 395 K CA 0.559 56.838 56.287 -0.014 0.000 1.029 395 K CB 0.047 32.515 32.500 -0.054 0.000 0.814 395 K HN 0.287 nan 8.250 nan 0.000 0.503 396 T N 1.361 115.923 114.554 0.013 0.000 2.786 396 T HA 0.147 4.565 4.350 0.114 0.000 0.283 396 T C -0.632 174.089 174.700 0.035 0.000 0.992 396 T CA -0.662 61.454 62.100 0.027 0.000 0.954 396 T CB 1.748 70.636 68.868 0.034 0.000 0.934 396 T HN -0.018 nan 8.240 nan 0.000 0.440 397 K N 3.284 123.705 120.400 0.037 0.000 2.349 397 K HA 0.366 4.755 4.320 0.114 0.000 0.288 397 K C -0.787 175.834 176.600 0.035 0.000 1.058 397 K CA -0.326 55.981 56.287 0.033 0.000 0.953 397 K CB 0.386 32.902 32.500 0.028 0.000 0.997 397 K HN 0.322 nan 8.250 nan 0.000 0.477 398 V N 5.477 125.413 119.914 0.035 0.000 2.370 398 V HA 0.257 4.446 4.120 0.114 0.000 0.283 398 V C -0.408 175.703 176.094 0.028 0.000 1.023 398 V CA -0.836 61.487 62.300 0.038 0.000 0.857 398 V CB 1.528 33.379 31.823 0.046 0.000 0.985 398 V HN 0.480 nan 8.190 nan 0.000 0.443 399 V N 5.873 125.798 119.914 0.019 0.000 2.448 399 V HA 0.473 4.661 4.120 0.114 0.000 0.295 399 V C -0.138 175.964 176.094 0.013 0.000 1.025 399 V CA -0.627 61.677 62.300 0.006 0.000 0.859 399 V CB 2.103 33.910 31.823 -0.026 0.000 0.988 399 V HN 0.578 nan 8.190 nan 0.000 0.431 400 V N 4.304 124.228 119.914 0.016 0.000 2.472 400 V HA 0.606 4.795 4.120 0.114 0.000 0.290 400 V C 0.334 176.437 176.094 0.014 0.000 1.037 400 V CA -0.261 62.051 62.300 0.019 0.000 0.908 400 V CB 2.279 34.112 31.823 0.018 0.000 0.985 400 V HN 1.043 nan 8.190 nan 0.000 0.454 401 T N 4.137 118.700 114.554 0.016 0.000 2.792 401 T HA 0.856 5.275 4.350 0.114 0.000 0.280 401 T C -0.730 173.979 174.700 0.015 0.000 0.990 401 T CA -0.693 61.414 62.100 0.012 0.000 0.960 401 T CB 1.392 70.267 68.868 0.011 0.000 0.939 401 T HN 0.811 nan 8.240 nan 0.000 0.439 402 M N 0.304 119.910 119.600 0.010 0.000 2.643 402 M HA 0.571 5.119 4.480 0.114 0.000 0.276 402 M C -1.443 174.861 176.300 0.007 0.000 1.200 402 M CA -0.939 54.365 55.300 0.006 0.000 0.863 402 M CB 1.706 34.302 32.600 -0.007 0.000 1.711 402 M HN 0.429 nan 8.290 nan 0.000 0.492 403 E N 1.035 121.241 120.200 0.010 0.000 2.392 403 E HA 0.015 4.433 4.350 0.114 0.000 0.264 403 E C 0.108 176.732 176.600 0.040 0.000 1.024 403 E CA 0.302 56.717 56.400 0.026 0.000 0.903 403 E CB 0.942 30.654 29.700 0.020 0.000 0.963 403 E HN 0.756 nan 8.360 nan 0.000 0.432 404 H N 1.492 120.567 119.070 0.008 0.000 2.290 404 H HA -0.081 4.543 4.556 0.114 0.000 0.298 404 H C 0.260 175.619 175.328 0.051 0.000 1.087 404 H CA 1.805 57.872 56.048 0.032 0.000 1.291 404 H CB 0.452 30.237 29.762 0.039 0.000 1.369 404 H HN 0.202 nan 8.280 nan 0.000 0.492 411 H N 2.291 121.360 119.070 -0.001 0.000 2.899 411 H HA 0.206 4.830 4.556 0.114 0.000 0.303 411 H C 0.847 176.143 175.328 -0.053 0.000 1.042 411 H CA 0.435 56.471 56.048 -0.020 0.000 1.479 411 H CB 1.119 30.872 29.762 -0.014 0.000 1.493 411 H HN 0.701 nan 8.280 nan 0.000 0.534 412 K N 2.803 123.229 120.400 0.042 0.000 2.361 412 K HA 0.251 4.639 4.320 0.114 0.000 0.194 412 K C 0.173 176.711 176.600 -0.102 0.000 1.032 412 K CA 0.518 56.782 56.287 -0.040 0.000 1.048 412 K CB 0.828 33.290 32.500 -0.064 0.000 0.842 412 K HN 0.406 nan 8.250 nan 0.000 0.526 413 I N 2.055 122.529 120.570 -0.160 0.000 2.420 413 I HA 0.289 4.527 4.170 0.114 0.000 0.282 413 I C -0.412 175.591 176.117 -0.190 0.000 1.019 413 I CA -0.450 60.709 61.300 -0.235 0.000 1.130 413 I CB 1.190 38.943 38.000 -0.412 0.000 1.262 413 I HN -0.051 nan 8.210 nan 0.000 0.454 414 M N 3.130 122.651 119.600 -0.132 0.000 2.828 414 M HA 0.489 5.038 4.480 0.114 0.000 0.284 414 M C 0.617 176.857 176.300 -0.100 0.000 1.166 414 M CA -0.784 54.462 55.300 -0.089 0.000 0.770 414 M CB 0.933 33.523 32.600 -0.018 0.000 1.741 414 M HN 0.161 nan 8.290 nan 0.000 0.443 415 E N 0.842 121.006 120.200 -0.060 0.000 2.033 415 E HA 0.144 4.562 4.350 0.114 0.000 0.189 415 E C -0.053 176.534 176.600 -0.022 0.000 0.979 415 E CA 1.157 57.523 56.400 -0.057 0.000 0.802 415 E CB 0.330 30.021 29.700 -0.016 0.000 0.763 415 E HN 0.244 nan 8.360 nan 0.000 0.449 416 K N 0.173 120.573 120.400 -0.000 0.000 2.426 416 K HA 0.330 4.718 4.320 0.114 0.000 0.251 416 K C -0.539 176.065 176.600 0.006 0.000 0.941 416 K CA -0.652 55.646 56.287 0.017 0.000 0.808 416 K CB 2.251 34.767 32.500 0.027 0.000 1.265 416 K HN 0.024 nan 8.250 nan 0.000 0.432 417 C N 0.895 120.201 119.300 0.010 0.000 2.595 417 C HA 0.254 4.782 4.460 0.114 0.000 0.384 417 C C 1.958 176.950 174.990 0.002 0.000 1.289 417 C CA -0.107 58.913 59.018 0.004 0.000 2.372 417 C CB 0.406 28.154 27.740 0.013 0.000 2.593 417 C HN 0.915 nan 8.230 nan 0.000 0.639 418 T N -1.569 112.982 114.554 -0.006 0.000 2.959 418 T HA 0.281 4.700 4.350 0.114 0.000 0.254 418 T C 0.197 174.881 174.700 -0.026 0.000 1.003 418 T CA 0.069 62.162 62.100 -0.012 0.000 0.950 418 T CB -0.092 68.768 68.868 -0.013 0.000 1.090 418 T HN 0.489 nan 8.240 nan 0.000 0.503 419 L N 1.804 123.008 121.223 -0.031 0.000 2.375 419 L HA 0.525 4.933 4.340 0.114 0.000 0.268 419 L C -2.425 174.412 176.870 -0.054 0.000 1.058 419 L CA -2.831 51.970 54.840 -0.064 0.000 0.803 419 L CB 0.891 42.906 42.059 -0.073 0.000 1.212 419 L HN -0.112 nan 8.230 nan 0.000 0.451 420 P HA 0.002 nan 4.420 nan 0.000 0.262 420 P C -0.603 176.777 177.300 0.133 0.000 1.182 420 P CA 0.240 63.321 63.100 -0.032 0.000 0.761 420 P CB 0.298 31.862 31.700 -0.226 0.000 0.795 421 L N 2.667 124.015 121.223 0.209 0.000 2.439 421 L HA 0.079 4.488 4.340 0.114 0.000 0.269 421 L C 1.586 178.685 176.870 0.382 0.000 1.179 421 L CA 0.336 55.312 54.840 0.226 0.000 0.828 421 L CB 0.254 42.376 42.059 0.105 0.000 1.106 421 L HN 0.438 nan 8.230 nan 0.000 0.467 422 T N 0.355 115.074 114.554 0.274 0.000 3.039 422 T HA 0.206 4.625 4.350 0.114 0.000 0.250 422 T C 0.469 175.204 174.700 0.058 0.000 1.052 422 T CA 0.546 62.740 62.100 0.157 0.000 1.125 422 T CB 0.573 69.555 68.868 0.190 0.000 0.908 422 T HN 0.810 nan 8.240 nan 0.000 0.473 423 G N 0.294 109.139 108.800 0.076 0.000 2.660 423 G HA2 0.609 4.637 3.960 0.114 0.000 0.290 423 G HA3 0.609 4.637 3.960 0.114 0.000 0.290 423 G C -1.945 172.987 174.900 0.054 0.000 1.432 423 G CA -0.724 44.410 45.100 0.056 0.000 0.807 423 G HN -0.003 nan 8.290 nan 0.000 0.485 424 K N 0.707 121.141 120.400 0.057 0.000 2.207 424 K HA 0.347 4.736 4.320 0.114 0.000 0.255 424 K C -0.149 176.506 176.600 0.092 0.000 0.941 424 K CA -0.575 55.748 56.287 0.060 0.000 0.825 424 K CB 1.659 34.178 32.500 0.031 0.000 1.119 424 K HN 0.687 nan 8.250 nan 0.000 0.430 425 Q N 0.292 120.148 119.800 0.093 0.000 2.417 425 Q HA -0.243 4.165 4.340 0.114 0.000 0.350 425 Q C 0.450 176.501 176.000 0.084 0.000 1.364 425 Q CA 0.610 56.473 55.803 0.101 0.000 1.024 425 Q CB -1.991 26.807 28.738 0.099 0.000 1.235 425 Q HN 0.845 nan 8.270 nan 0.000 0.388 426 C N -4.487 114.859 119.300 0.075 0.000 3.724 426 C HA 0.483 5.011 4.460 0.114 0.000 0.327 426 C C 0.795 175.819 174.990 0.058 0.000 1.490 426 C CA -0.436 58.622 59.018 0.066 0.000 1.825 426 C CB 0.018 27.799 27.740 0.069 0.000 2.613 426 C HN 0.321 nan 8.230 nan 0.000 0.692 427 V N 3.533 123.479 119.914 0.054 0.000 2.465 427 V HA 0.287 4.475 4.120 0.114 0.000 0.279 427 V C 0.303 176.423 176.094 0.043 0.000 1.045 427 V CA 0.469 62.795 62.300 0.043 0.000 0.938 427 V CB 1.207 33.049 31.823 0.031 0.000 0.986 427 V HN 0.471 nan 8.190 nan 0.000 0.467 428 N N 2.974 121.698 118.700 0.040 0.000 2.368 428 N HA 0.206 5.014 4.740 0.114 0.000 0.178 428 N C 0.477 176.013 175.510 0.044 0.000 1.076 428 N CA -0.021 53.055 53.050 0.042 0.000 0.889 428 N CB 0.531 39.041 38.487 0.037 0.000 1.040 428 N HN 0.600 nan 8.380 nan 0.000 0.463 429 R N 0.502 121.026 120.500 0.039 0.000 2.604 429 R HA 0.472 4.880 4.340 0.114 0.000 0.270 429 R C -2.030 174.299 176.300 0.049 0.000 1.052 429 R CA -0.480 55.650 56.100 0.049 0.000 0.902 429 R CB 1.263 31.580 30.300 0.029 0.000 1.233 429 R HN -0.080 nan 8.270 nan 0.000 0.455 430 I N 4.966 125.589 120.570 0.089 0.000 2.465 430 I HA 0.440 4.678 4.170 0.114 0.000 0.291 430 I C -0.478 175.710 176.117 0.119 0.000 1.014 430 I CA -0.843 60.511 61.300 0.090 0.000 1.093 430 I CB 2.181 40.232 38.000 0.086 0.000 1.267 430 I HN 0.442 nan 8.210 nan 0.000 0.431 431 I N 5.263 125.873 120.570 0.067 0.000 2.439 431 I HA 0.337 4.575 4.170 0.114 0.000 0.283 431 I C 0.199 176.349 176.117 0.055 0.000 1.023 431 I CA -0.276 61.053 61.300 0.050 0.000 1.100 431 I CB 1.948 39.950 38.000 0.004 0.000 1.238 431 I HN 0.638 nan 8.210 nan 0.000 0.445 432 T N 0.861 115.472 114.554 0.095 0.000 2.905 432 T HA 0.295 4.713 4.350 0.114 0.000 0.283 432 T C 0.864 175.589 174.700 0.041 0.000 1.031 432 T CA -0.584 61.581 62.100 0.107 0.000 1.002 432 T CB 1.745 70.787 68.868 0.291 0.000 1.200 432 T HN 0.612 nan 8.240 nan 0.000 0.560 433 E N 0.212 120.408 120.200 -0.008 0.000 2.481 433 E HA 0.027 4.446 4.350 0.114 0.000 0.195 433 E C 1.077 177.564 176.600 -0.188 0.000 1.047 433 E CA 0.629 56.937 56.400 -0.154 0.000 0.867 433 E CB -0.066 29.502 29.700 -0.219 0.000 0.858 433 E HN 0.753 nan 8.360 nan 0.000 0.513 434 K N 0.054 120.422 120.400 -0.052 0.000 2.287 434 K HA 0.361 4.750 4.320 0.114 0.000 0.199 434 K C 0.781 177.380 176.600 -0.003 0.000 1.061 434 K CA 0.777 57.033 56.287 -0.050 0.000 0.976 434 K CB 0.834 33.210 32.500 -0.207 0.000 0.898 434 K HN 0.138 nan 8.250 nan 0.000 0.492 435 A N 0.577 123.390 122.820 -0.011 0.000 2.583 435 A HA 0.641 5.030 4.320 0.114 0.000 0.289 435 A C -1.528 175.963 177.584 -0.155 0.000 1.151 435 A CA -0.612 51.320 52.037 -0.176 0.000 0.695 435 A CB 1.751 20.460 19.000 -0.484 0.000 1.290 435 A HN -0.106 nan 8.150 nan 0.000 0.419 436 V N 0.550 120.273 119.914 -0.319 0.000 2.531 436 V HA 0.609 4.797 4.120 0.114 0.000 0.301 436 V C -1.489 174.415 176.094 -0.317 0.000 1.034 436 V CA -0.188 62.007 62.300 -0.175 0.000 0.865 436 V CB 1.005 32.769 31.823 -0.097 0.000 0.995 436 V HN 0.653 nan 8.190 nan 0.000 0.424 437 F N 1.688 121.601 119.950 -0.062 0.000 2.532 437 F HA 0.582 5.177 4.527 0.114 0.000 0.321 437 F C 0.252 176.027 175.800 -0.042 0.000 1.089 437 F CA -0.749 57.206 58.000 -0.074 0.000 0.926 437 F CB 1.652 40.587 39.000 -0.108 0.000 1.168 437 F HN 0.359 nan 8.300 nan 0.000 0.459 438 D N 1.583 122.081 120.400 0.164 0.000 2.210 438 D HA 0.520 5.228 4.640 0.114 0.000 0.249 438 D C -0.765 175.603 176.300 0.114 0.000 1.062 438 D CA -0.036 54.026 54.000 0.103 0.000 0.891 438 D CB 2.194 43.035 40.800 0.069 0.000 1.186 438 D HN 0.115 nan 8.370 nan 0.000 0.432 439 V N 1.831 121.793 119.914 0.079 0.000 2.513 439 V HA 0.351 4.539 4.120 0.114 0.000 0.299 439 V C -0.330 175.810 176.094 0.076 0.000 1.035 439 V CA -0.790 61.549 62.300 0.064 0.000 0.889 439 V CB 1.979 33.826 31.823 0.040 0.000 0.988 439 V HN 0.491 nan 8.190 nan 0.000 0.440 440 D N 2.168 122.626 120.400 0.096 0.000 2.649 440 D HA 0.404 5.113 4.640 0.114 0.000 0.249 440 D C 1.236 177.637 176.300 0.168 0.000 1.112 440 D CA -0.761 53.306 54.000 0.111 0.000 0.850 440 D CB 1.587 42.451 40.800 0.106 0.000 1.399 440 D HN 0.521 nan 8.370 nan 0.000 0.503 441 R N 2.562 123.142 120.500 0.133 0.000 2.200 441 R HA -0.081 4.327 4.340 0.114 0.000 0.234 441 R C 0.811 177.178 176.300 0.111 0.000 1.127 441 R CA 0.733 56.917 56.100 0.140 0.000 0.989 441 R CB -0.120 30.221 30.300 0.068 0.000 0.869 441 R HN 0.247 nan 8.270 nan 0.000 0.459 442 K N 1.461 121.926 120.400 0.108 0.000 2.266 442 K HA 0.032 4.420 4.320 0.114 0.000 0.209 442 K C 1.801 178.528 176.600 0.212 0.000 1.065 442 K CA 1.223 57.536 56.287 0.044 0.000 0.946 442 K CB 0.006 32.510 32.500 0.008 0.000 1.069 442 K HN 0.297 nan 8.250 nan 0.000 0.472 443 K N 0.564 121.080 120.400 0.193 0.000 2.525 443 K HA 0.117 4.506 4.320 0.114 0.000 0.192 443 K C 0.850 177.574 176.600 0.207 0.000 1.029 443 K CA 0.765 57.169 56.287 0.194 0.000 1.029 443 K CB 0.009 32.580 32.500 0.117 0.000 0.814 443 K HN 0.155 nan 8.250 nan 0.000 0.503 444 G N 1.258 110.202 108.800 0.241 0.000 2.499 444 G HA2 -0.259 3.769 3.960 0.114 0.000 0.232 444 G HA3 -0.259 3.769 3.960 0.114 0.000 0.232 444 G C -0.737 174.180 174.900 0.028 0.000 1.251 444 G CA -0.272 44.827 45.100 -0.001 0.000 0.917 444 G HN 0.151 nan 8.290 nan 0.000 0.580 445 L N 0.671 121.897 121.223 0.005 0.000 2.350 445 L HA 0.632 5.041 4.340 0.114 0.000 0.275 445 L C 0.333 177.342 176.870 0.232 0.000 1.099 445 L CA -0.365 54.527 54.840 0.087 0.000 0.808 445 L CB 1.651 43.697 42.059 -0.022 0.000 1.149 445 L HN 0.627 nan 8.230 nan 0.000 0.442 446 T N 3.349 118.060 114.554 0.262 0.000 2.881 446 T HA 0.315 4.733 4.350 0.114 0.000 0.291 446 T C -0.602 174.210 174.700 0.186 0.000 0.990 446 T CA -0.461 61.782 62.100 0.238 0.000 0.976 446 T CB 1.516 70.468 68.868 0.139 0.000 0.970 446 T HN 0.280 nan 8.240 nan 0.000 0.438 447 L N 5.928 127.214 121.223 0.105 0.000 2.418 447 L HA 0.433 4.841 4.340 0.114 0.000 0.274 447 L C 0.845 177.621 176.870 -0.157 0.000 1.135 447 L CA 0.283 54.945 54.840 -0.297 0.000 0.870 447 L CB -0.098 41.743 42.059 -0.363 0.000 1.154 447 L HN 0.785 nan 8.230 nan 0.000 0.462 448 I N 0.104 120.558 120.570 -0.193 0.000 4.187 448 I HA 0.440 4.678 4.170 0.114 0.000 0.326 448 I C 0.021 176.068 176.117 -0.117 0.000 1.302 448 I CA -0.108 61.130 61.300 -0.103 0.000 1.196 448 I CB 0.150 38.117 38.000 -0.055 0.000 1.095 448 I HN 0.513 nan 8.210 nan 0.000 0.411 449 E N 1.567 121.661 120.200 -0.176 0.000 2.331 449 E HA 0.624 5.042 4.350 0.114 0.000 0.275 449 E C -1.880 174.623 176.600 -0.161 0.000 0.895 449 E CA -0.825 55.497 56.400 -0.131 0.000 0.753 449 E CB 3.403 33.050 29.700 -0.088 0.000 1.216 449 E HN 0.019 nan 8.360 nan 0.000 0.434 450 L N 2.286 123.449 121.223 -0.099 0.000 2.408 450 L HA 0.419 4.827 4.340 0.114 0.000 0.268 450 L C -1.333 175.536 176.870 -0.001 0.000 0.986 450 L CA -0.488 54.311 54.840 -0.067 0.000 0.820 450 L CB 1.504 43.516 42.059 -0.078 0.000 1.303 450 L HN 0.644 nan 8.230 nan 0.000 0.411 451 W N 4.986 126.222 121.300 -0.106 0.000 2.216 451 W HA 0.199 4.927 4.660 0.114 0.000 0.326 451 W C -0.255 176.226 176.519 -0.063 0.000 1.319 451 W CA -0.323 56.975 57.345 -0.078 0.000 1.213 451 W CB 0.765 30.182 29.460 -0.073 0.000 1.171 451 W HN 0.680 nan 8.180 nan 0.000 0.557 452 E N 2.816 122.437 120.200 -0.965 0.000 2.558 452 E HA 0.186 4.604 4.350 0.114 0.000 0.255 452 E C 0.985 177.335 176.600 -0.417 0.000 0.968 452 E CA 1.373 57.367 56.400 -0.677 0.000 0.939 452 E CB 0.168 29.389 29.700 -0.800 0.000 0.921 452 E HN 0.756 nan 8.360 nan 0.000 0.477 453 G N 2.753 111.457 108.800 -0.160 0.000 2.313 453 G HA2 -0.245 3.783 3.960 0.114 0.000 0.215 453 G HA3 -0.245 3.783 3.960 0.114 0.000 0.215 453 G C 0.145 175.069 174.900 0.040 0.000 1.023 453 G CA -0.402 44.687 45.100 -0.017 0.000 0.626 453 G HN 0.372 nan 8.290 nan 0.000 0.503 454 L N 1.756 123.017 121.223 0.062 0.000 2.387 454 L HA 0.737 5.145 4.340 0.114 0.000 0.266 454 L C 1.025 177.907 176.870 0.020 0.000 1.059 454 L CA -0.222 54.654 54.840 0.059 0.000 0.801 454 L CB 1.767 43.876 42.059 0.083 0.000 1.223 454 L HN 0.443 nan 8.230 nan 0.000 0.456 455 T N -2.830 111.738 114.554 0.024 0.000 2.926 455 T HA 0.340 4.758 4.350 0.114 0.000 0.289 455 T C 0.965 175.691 174.700 0.044 0.000 1.054 455 T CA -0.804 61.309 62.100 0.021 0.000 1.015 455 T CB 1.690 70.571 68.868 0.022 0.000 1.167 455 T HN 0.162 nan 8.240 nan 0.000 0.526 456 V N 1.232 121.181 119.914 0.059 0.000 2.324 456 V HA -0.200 3.988 4.120 0.114 0.000 0.250 456 V C 2.371 178.556 176.094 0.151 0.000 1.060 456 V CA 2.280 64.654 62.300 0.123 0.000 1.042 456 V CB -0.749 31.147 31.823 0.122 0.000 0.650 456 V HN 0.905 nan 8.190 nan 0.000 0.450 457 D N -0.238 120.216 120.400 0.090 0.000 2.178 457 D HA -0.160 4.548 4.640 0.114 0.000 0.201 457 D C 1.773 178.126 176.300 0.088 0.000 0.980 457 D CA 1.360 55.409 54.000 0.081 0.000 0.842 457 D CB -0.195 40.633 40.800 0.046 0.000 0.948 457 D HN 0.503 nan 8.370 nan 0.000 0.472 458 D N 0.953 121.394 120.400 0.070 0.000 2.117 458 D HA -0.113 4.595 4.640 0.114 0.000 0.197 458 D C 2.253 178.585 176.300 0.055 0.000 0.987 458 D CA 0.415 54.445 54.000 0.050 0.000 0.829 458 D CB -0.057 40.760 40.800 0.028 0.000 0.961 458 D HN 0.209 nan 8.370 nan 0.000 0.460 459 I N 1.257 121.873 120.570 0.076 0.000 2.202 459 I HA -0.188 4.050 4.170 0.114 0.000 0.242 459 I C 2.252 178.529 176.117 0.267 0.000 1.091 459 I CA 0.959 62.310 61.300 0.083 0.000 1.368 459 I CB -0.902 37.127 38.000 0.050 0.000 1.058 459 I HN -0.012 nan 8.210 nan 0.000 0.410 460 K N 1.138 121.762 120.400 0.372 0.000 2.020 460 K HA -0.205 4.184 4.320 0.114 0.000 0.212 460 K C 2.058 178.776 176.600 0.198 0.000 1.050 460 K CA 1.687 58.180 56.287 0.343 0.000 0.929 460 K CB -0.127 32.458 32.500 0.141 0.000 0.714 460 K HN 0.284 nan 8.250 nan 0.000 0.443 461 K N 0.118 120.604 120.400 0.143 0.000 2.209 461 K HA -0.055 4.333 4.320 0.114 0.000 0.204 461 K C 1.699 178.410 176.600 0.185 0.000 1.048 461 K CA 1.209 57.577 56.287 0.134 0.000 0.940 461 K CB 0.087 32.648 32.500 0.102 0.000 0.729 461 K HN 0.032 nan 8.250 nan 0.000 0.451 462 S N 0.233 116.035 115.700 0.169 0.000 2.575 462 S HA 0.045 4.583 4.470 0.114 0.000 0.215 462 S C 0.302 175.005 174.600 0.171 0.000 0.966 462 S CA 0.092 58.440 58.200 0.246 0.000 0.911 462 S CB 0.564 63.811 63.200 0.079 0.000 0.780 462 S HN 0.130 nan 8.310 nan 0.000 0.514 463 T N 1.066 115.597 114.554 -0.038 0.000 2.841 463 T HA 0.495 4.913 4.350 0.114 0.000 0.283 463 T C 0.653 175.058 174.700 -0.492 0.000 1.000 463 T CA -0.669 61.288 62.100 -0.238 0.000 0.977 463 T CB 1.715 70.637 68.868 0.089 0.000 0.979 463 T HN 0.145 nan 8.240 nan 0.000 0.446 464 G N 1.307 109.744 108.800 -0.606 0.000 3.639 464 G HA2 0.457 4.485 3.960 0.114 0.000 0.279 464 G HA3 0.457 4.485 3.960 0.114 0.000 0.279 464 G C 0.275 175.112 174.900 -0.106 0.000 1.312 464 G CA -0.338 44.591 45.100 -0.284 0.000 1.355 464 G HN 1.118 nan 8.290 nan 0.000 0.595 465 C N -1.855 117.401 119.300 -0.072 0.000 2.998 465 C HA 0.305 4.833 4.460 0.114 0.000 0.351 465 C C -0.495 174.503 174.990 0.015 0.000 1.169 465 C CA -1.661 57.330 59.018 -0.046 0.000 1.116 465 C CB 0.627 28.309 27.740 -0.096 0.000 1.392 465 C HN 0.257 nan 8.230 nan 0.000 0.511 466 D N 1.017 121.395 120.400 -0.036 0.000 2.335 466 D HA 0.551 5.259 4.640 0.114 0.000 0.236 466 D C -0.164 176.154 176.300 0.030 0.000 1.297 466 D CA 0.952 54.889 54.000 -0.104 0.000 0.906 466 D CB 0.227 40.958 40.800 -0.115 0.000 1.164 466 D HN 0.942 nan 8.370 nan 0.000 0.469 467 F N -3.129 116.826 119.950 0.008 0.000 2.708 467 F HA 0.578 5.173 4.527 0.113 0.000 0.309 467 F C -1.087 174.753 175.800 0.066 0.000 1.120 467 F CA -1.459 56.568 58.000 0.045 0.000 0.978 467 F CB 0.492 39.575 39.000 0.138 0.000 1.283 467 F HN 0.350 nan 8.300 nan 0.000 0.439 468 A N 1.261 124.257 122.820 0.293 0.000 2.287 468 A HA 0.772 5.161 4.320 0.114 0.000 0.273 468 A C -0.910 176.872 177.584 0.331 0.000 1.091 468 A CA -0.624 51.530 52.037 0.195 0.000 0.817 468 A CB 0.874 19.959 19.000 0.143 0.000 1.069 468 A HN 0.968 nan 8.150 nan 0.000 0.492 469 V N 1.173 121.205 119.914 0.195 0.000 2.448 469 V HA 0.394 4.582 4.120 0.114 0.000 0.295 469 V C 0.627 176.778 176.094 0.096 0.000 1.025 469 V CA -0.489 61.919 62.300 0.180 0.000 0.859 469 V CB 1.408 33.317 31.823 0.144 0.000 0.988 469 V HN 0.994 nan 8.190 nan 0.000 0.431 470 S N 5.770 121.510 115.700 0.067 0.000 2.549 470 S HA 0.212 4.750 4.470 0.114 0.000 0.283 470 S C -1.406 173.209 174.600 0.025 0.000 1.320 470 S CA -0.688 57.534 58.200 0.038 0.000 1.058 470 S CB 1.034 64.244 63.200 0.016 0.000 0.882 470 S HN 0.641 nan 8.310 nan 0.000 0.498 471 P HA 0.112 nan 4.420 nan 0.000 0.237 471 P C 0.068 177.370 177.300 0.003 0.000 1.178 471 P CA 0.681 63.789 63.100 0.012 0.000 0.766 471 P CB 0.177 31.885 31.700 0.012 0.000 0.876 472 K N -0.353 120.047 120.400 0.001 0.000 2.758 472 K HA 0.208 4.596 4.320 0.114 0.000 0.208 472 K C -0.033 176.556 176.600 -0.018 0.000 1.091 472 K CA -0.965 55.317 56.287 -0.008 0.000 1.059 472 K CB -0.139 32.357 32.500 -0.007 0.000 0.801 472 K HN 0.078 nan 8.250 nan 0.000 0.470 473 L N 3.125 124.337 121.223 -0.018 0.000 2.700 473 L HA 0.012 4.420 4.340 0.114 0.000 0.272 473 L C 0.154 176.997 176.870 -0.045 0.000 1.176 473 L CA 0.480 55.300 54.840 -0.034 0.000 0.961 473 L CB -0.454 41.590 42.059 -0.025 0.000 1.249 473 L HN 0.215 nan 8.230 nan 0.000 0.487 474 I N 3.344 123.881 120.570 -0.056 0.000 2.947 474 I HA 0.679 4.917 4.170 0.114 0.000 0.314 474 I C -2.373 173.696 176.117 -0.081 0.000 1.028 474 I CA -2.837 58.425 61.300 -0.062 0.000 1.077 474 I CB 1.280 39.246 38.000 -0.055 0.000 1.274 474 I HN 0.363 nan 8.210 nan 0.000 0.485 475 P HA 0.128 nan 4.420 nan 0.000 0.271 475 P C -0.469 176.767 177.300 -0.106 0.000 1.218 475 P CA -0.306 62.710 63.100 -0.140 0.000 0.780 475 P CB 0.514 32.103 31.700 -0.184 0.000 0.901 476 M N 3.092 122.646 119.600 -0.077 0.000 2.303 476 M HA -0.025 4.523 4.480 0.114 0.000 0.350 476 M C 0.110 176.414 176.300 0.006 0.000 1.518 476 M CA 0.528 55.837 55.300 0.015 0.000 1.070 476 M CB -0.019 32.698 32.600 0.194 0.000 1.910 476 M HN 0.356 nan 8.290 nan 0.000 0.458 477 Q N 3.252 123.050 119.800 -0.003 0.000 2.492 477 Q HA 0.192 4.601 4.340 0.114 0.000 0.238 477 Q C -0.865 175.150 176.000 0.025 0.000 1.045 477 Q CA -0.098 55.700 55.803 -0.008 0.000 0.934 477 Q CB 0.695 29.421 28.738 -0.020 0.000 1.276 477 Q HN 0.573 nan 8.270 nan 0.000 0.521 478 Q N 0.591 120.394 119.800 0.006 0.000 2.289 478 Q HA 0.289 4.698 4.340 0.114 0.000 0.270 478 Q C -1.175 174.804 176.000 -0.036 0.000 1.038 478 Q CA -0.503 55.296 55.803 -0.007 0.000 0.812 478 Q CB 2.393 31.151 28.738 0.033 0.000 1.300 478 Q HN 0.531 nan 8.270 nan 0.000 0.427 479 V N 2.598 122.466 119.914 -0.076 0.000 2.999 479 V HA 0.006 4.194 4.120 0.114 0.000 0.307 479 V C 1.293 177.374 176.094 -0.021 0.000 1.084 479 V CA 1.530 63.806 62.300 -0.040 0.000 1.155 479 V CB 1.037 32.833 31.823 -0.046 0.000 0.975 479 V HN 1.045 nan 8.190 nan 0.000 0.490 480 T N 1.234 115.807 114.554 0.031 0.000 3.057 480 T HA 0.073 4.492 4.350 0.114 0.000 0.254 480 T C 0.872 175.634 174.700 0.102 0.000 1.094 480 T CA 0.625 62.754 62.100 0.048 0.000 1.088 480 T CB -0.490 68.400 68.868 0.038 0.000 0.934 480 T HN 0.745 nan 8.240 nan 0.000 0.497 481 T N 0.000 114.656 114.554 0.170 0.000 3.816 481 T HA 0.000 4.418 4.350 0.114 0.000 0.228 481 T CA 0.000 62.259 62.100 0.264 0.000 1.349 481 T CB 0.000 69.072 68.868 0.339 0.000 0.612 481 T HN 0.000 nan 8.240 nan 0.000 0.658