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 3fux_1_C DATA FIRST_RESID 4 DATA SEQUENCE LASPQSVRAL LERHGLFADK RFGQNFLVSE AHLRRIVEAA RPFTGPVFEV DATA SEQUENCE GPGLGALTRA LLEAGAEVTA IEKDLRLRPV LEETLSGLPV RLVFQDALLY DATA SEQUENCE PWEEVPQGSL LVANLPYHIA TPLVTRLLKT GRFARLVFLV QKEVAERMTA DATA SEQUENCE RPKTPAYGVL TLRVAHHAVA ERLFDLPPGA FFPPPKVWSS LVRLTPTGAL DATA SEQUENCE DDPGLFRLVE AAFGKRRKTL LNALAAAGYP KARVEEALRA LGLPPRVRAE DATA SEQUENCE ELDLEAFRRL REGLE 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.867 176.870 -0.005 0.000 1.165 4 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 4 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 5 A N 1.254 124.075 122.820 0.001 0.000 2.492 5 A HA 0.555 4.875 4.320 -0.000 0.000 0.254 5 A C 0.140 177.725 177.584 0.003 0.000 1.091 5 A CA 0.877 52.918 52.037 0.006 0.000 0.768 5 A CB -0.251 18.760 19.000 0.019 0.000 1.028 5 A HN 0.513 nan 8.150 nan 0.000 0.498 6 S N 1.793 117.491 115.700 -0.003 0.000 2.565 6 S HA 0.661 5.130 4.470 -0.000 0.000 0.269 6 S C -2.696 171.890 174.600 -0.024 0.000 1.153 6 S CA -1.014 57.179 58.200 -0.011 0.000 0.835 6 S CB 1.429 64.618 63.200 -0.018 0.000 1.122 6 S HN 0.192 nan 8.310 nan 0.000 0.462 7 P HA -0.094 nan 4.420 nan 0.000 0.216 7 P C 1.778 178.988 177.300 -0.149 0.000 1.153 7 P CA 1.325 64.381 63.100 -0.074 0.000 0.858 7 P CB -0.004 31.669 31.700 -0.045 0.000 0.789 8 Q N -0.621 119.120 119.800 -0.099 0.000 2.079 8 Q HA -0.130 4.209 4.340 -0.000 0.000 0.200 8 Q C 2.586 178.529 176.000 -0.095 0.000 0.974 8 Q CA 1.862 57.604 55.803 -0.102 0.000 0.840 8 Q CB -1.597 27.103 28.738 -0.063 0.000 0.898 8 Q HN 0.566 nan 8.270 nan 0.000 0.430 9 S N -0.330 115.330 115.700 -0.066 0.000 2.387 9 S HA -0.082 4.388 4.470 -0.000 0.000 0.226 9 S C 2.016 176.585 174.600 -0.052 0.000 1.026 9 S CA 1.235 59.406 58.200 -0.049 0.000 0.972 9 S CB -0.441 62.741 63.200 -0.029 0.000 0.814 9 S HN 0.318 nan 8.310 nan 0.000 0.477 10 V N 2.405 122.283 119.914 -0.060 0.000 2.307 10 V HA -0.078 4.041 4.120 -0.000 0.000 0.245 10 V C 2.929 178.974 176.094 -0.081 0.000 1.045 10 V CA 2.039 64.319 62.300 -0.035 0.000 1.024 10 V CB -0.852 30.998 31.823 0.046 0.000 0.651 10 V HN 0.538 nan 8.190 nan 0.000 0.449 11 R N 0.372 120.723 120.500 -0.249 0.000 2.091 11 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 11 R C 2.213 178.457 176.300 -0.093 0.000 1.136 11 R CA 1.907 57.835 56.100 -0.287 0.000 0.959 11 R CB -0.429 29.611 30.300 -0.434 0.000 0.856 11 R HN 0.486 nan 8.270 nan 0.000 0.437 12 A N 0.765 123.537 122.820 -0.080 0.000 1.929 12 A HA -0.110 4.209 4.320 -0.000 0.000 0.216 12 A C 1.995 179.568 177.584 -0.019 0.000 1.176 12 A CA 0.918 52.929 52.037 -0.044 0.000 0.628 12 A CB -0.450 18.522 19.000 -0.047 0.000 0.816 12 A HN 0.375 nan 8.150 nan 0.000 0.444 13 L N -0.175 121.044 121.223 -0.006 0.000 2.027 13 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 13 L C 2.303 179.231 176.870 0.097 0.000 1.074 13 L CA 1.586 56.454 54.840 0.046 0.000 0.745 13 L CB -0.536 41.542 42.059 0.031 0.000 0.898 13 L HN 0.398 nan 8.230 nan 0.000 0.433 14 L N -0.259 121.004 121.223 0.065 0.000 2.012 14 L HA -0.254 4.085 4.340 -0.000 0.000 0.210 14 L C 2.662 179.600 176.870 0.112 0.000 1.073 14 L CA 1.996 56.898 54.840 0.103 0.000 0.748 14 L CB -0.890 41.272 42.059 0.172 0.000 0.891 14 L HN 0.477 nan 8.230 nan 0.000 0.431 15 E N 0.435 120.683 120.200 0.079 0.000 2.077 15 E HA -0.313 4.037 4.350 -0.000 0.000 0.193 15 E C 2.259 178.869 176.600 0.018 0.000 0.989 15 E CA 1.315 57.751 56.400 0.060 0.000 0.800 15 E CB -0.422 29.301 29.700 0.039 0.000 0.746 15 E HN 0.405 nan 8.360 nan 0.000 0.452 16 R N 0.196 120.675 120.500 -0.035 0.000 2.120 16 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 16 R C 1.713 177.879 176.300 -0.224 0.000 1.123 16 R CA 1.416 57.428 56.100 -0.146 0.000 0.975 16 R CB -0.073 30.089 30.300 -0.229 0.000 0.866 16 R HN 0.330 nan 8.270 nan 0.000 0.446 17 H N -1.070 117.996 119.070 -0.007 0.000 2.526 17 H HA 0.161 4.717 4.556 -0.000 0.000 0.274 17 H C 0.725 176.056 175.328 0.005 0.000 0.999 17 H CA 0.757 56.797 56.048 -0.013 0.000 1.157 17 H CB 0.779 30.519 29.762 -0.037 0.000 1.407 17 H HN 0.543 nan 8.280 nan 0.000 0.568 18 G N 1.382 110.243 108.800 0.103 0.000 2.198 18 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 18 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 18 G C 0.085 175.072 174.900 0.145 0.000 1.025 18 G CA 0.224 45.391 45.100 0.110 0.000 0.769 18 G HN 0.280 nan 8.290 nan 0.000 0.507 19 L N -0.624 120.683 121.223 0.139 0.000 2.344 19 L HA 0.888 5.228 4.340 -0.000 0.000 0.272 19 L C 0.497 177.494 176.870 0.212 0.000 1.035 19 L CA -1.443 53.450 54.840 0.088 0.000 0.807 19 L CB 1.278 43.344 42.059 0.011 0.000 1.237 19 L HN 0.261 nan 8.230 nan 0.000 0.442 20 F N -0.122 119.913 119.950 0.141 0.000 2.576 20 F HA 0.834 5.361 4.527 -0.001 0.000 0.313 20 F C -0.115 175.803 175.800 0.196 0.000 1.078 20 F CA -1.351 56.750 58.000 0.168 0.000 0.921 20 F CB 1.200 40.273 39.000 0.121 0.000 1.232 20 F HN 0.418 nan 8.300 nan 0.000 0.459 21 A N 2.091 125.084 122.820 0.288 0.000 2.491 21 A HA 0.281 4.600 4.320 -0.000 0.000 0.261 21 A C -0.588 177.097 177.584 0.168 0.000 1.101 21 A CA -0.078 52.052 52.037 0.155 0.000 0.772 21 A CB -0.267 18.750 19.000 0.028 0.000 1.043 21 A HN 0.739 nan 8.150 nan 0.000 0.501 22 D N 2.408 122.836 120.400 0.047 0.000 2.329 22 D HA 0.231 4.870 4.640 -0.000 0.000 0.232 22 D C 0.936 177.346 176.300 0.183 0.000 1.088 22 D CA -0.276 53.856 54.000 0.220 0.000 0.835 22 D CB 1.022 41.921 40.800 0.165 0.000 1.078 22 D HN 0.517 nan 8.370 nan 0.000 0.495 23 K N 2.210 122.705 120.400 0.158 0.000 2.211 23 K HA -0.076 4.243 4.320 -0.000 0.000 0.204 23 K C 1.649 178.258 176.600 0.014 0.000 1.047 23 K CA 0.797 57.129 56.287 0.075 0.000 0.935 23 K CB 0.295 32.828 32.500 0.056 0.000 0.728 23 K HN 0.316 nan 8.250 nan 0.000 0.452 24 R N -0.605 119.900 120.500 0.008 0.000 2.280 24 R HA -0.037 4.303 4.340 -0.000 0.000 0.207 24 R C 0.853 176.905 176.300 -0.414 0.000 1.043 24 R CA 0.747 56.727 56.100 -0.199 0.000 1.006 24 R CB 0.128 30.309 30.300 -0.198 0.000 0.885 24 R HN 0.164 nan 8.270 nan 0.000 0.467 25 F N -0.709 119.168 119.950 -0.121 0.000 2.653 25 F HA 0.260 4.786 4.527 -0.001 0.000 0.304 25 F C 1.328 177.095 175.800 -0.056 0.000 1.092 25 F CA 0.164 58.111 58.000 -0.089 0.000 1.279 25 F CB 0.913 39.907 39.000 -0.010 0.000 1.044 25 F HN 0.060 nan 8.300 nan 0.000 0.564 26 G N 1.422 110.236 108.800 0.024 0.000 2.305 26 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.287 26 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.287 26 G C 0.056 174.969 174.900 0.023 0.000 1.036 26 G CA -0.224 44.934 45.100 0.098 0.000 0.887 26 G HN 0.420 nan 8.290 nan 0.000 0.505 27 Q N -0.102 119.652 119.800 -0.077 0.000 2.307 27 Q HA 0.389 4.729 4.340 -0.000 0.000 0.261 27 Q C -0.202 175.450 176.000 -0.580 0.000 1.051 27 Q CA 0.102 55.661 55.803 -0.407 0.000 0.911 27 Q CB 0.272 28.767 28.738 -0.404 0.000 1.227 27 Q HN 0.552 nan 8.270 nan 0.000 0.418 28 N N 2.775 121.117 118.700 -0.597 0.000 2.549 28 N HA 0.323 5.063 4.740 -0.000 0.000 0.281 28 N C -1.551 173.843 175.510 -0.192 0.000 1.084 28 N CA -0.357 52.447 53.050 -0.411 0.000 0.862 28 N CB 0.980 39.274 38.487 -0.321 0.000 1.333 28 N HN 0.257 nan 8.380 nan 0.000 0.523 29 F N 0.998 121.097 119.950 0.247 0.000 2.397 29 F HA 0.445 4.972 4.527 -0.001 0.000 0.331 29 F C 0.723 176.682 175.800 0.264 0.000 1.090 29 F CA -0.950 57.198 58.000 0.247 0.000 1.065 29 F CB 0.734 39.846 39.000 0.186 0.000 1.184 29 F HN 0.107 nan 8.300 nan 0.000 0.499 30 L N 2.581 124.019 121.223 0.358 0.000 2.453 30 L HA 0.192 4.531 4.340 -0.000 0.000 0.272 30 L C 0.797 177.720 176.870 0.088 0.000 1.182 30 L CA -0.243 54.650 54.840 0.088 0.000 0.858 30 L CB 0.774 42.863 42.059 0.050 0.000 1.120 30 L HN 0.689 nan 8.230 nan 0.000 0.474 31 V N -0.873 119.037 119.914 -0.006 0.000 3.159 31 V HA 0.273 4.393 4.120 -0.000 0.000 0.333 31 V C 0.246 176.337 176.094 -0.005 0.000 1.424 31 V CA -0.195 62.120 62.300 0.024 0.000 1.125 31 V CB 0.787 32.646 31.823 0.060 0.000 1.075 31 V HN 0.628 nan 8.190 nan 0.000 0.482 32 S N 0.611 116.303 115.700 -0.012 0.000 2.733 32 S HA 0.413 4.883 4.470 -0.000 0.000 0.307 32 S C 0.790 175.421 174.600 0.052 0.000 1.127 32 S CA -0.426 57.800 58.200 0.043 0.000 1.097 32 S CB 1.428 64.721 63.200 0.155 0.000 1.003 32 S HN 0.412 nan 8.310 nan 0.000 0.477 33 E N 3.356 123.571 120.200 0.026 0.000 2.118 33 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 33 E C 2.188 178.789 176.600 0.002 0.000 0.992 33 E CA 1.438 57.847 56.400 0.015 0.000 0.804 33 E CB -0.362 29.340 29.700 0.002 0.000 0.741 33 E HN 0.792 nan 8.360 nan 0.000 0.458 34 A N 0.948 123.752 122.820 -0.026 0.000 1.873 34 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 34 A C 1.928 179.418 177.584 -0.157 0.000 1.193 34 A CA 2.101 54.070 52.037 -0.113 0.000 0.629 34 A CB -0.976 17.915 19.000 -0.181 0.000 0.826 34 A HN 0.306 nan 8.150 nan 0.000 0.447 35 H N -0.517 118.514 119.070 -0.066 0.000 2.389 35 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 35 H C 1.949 177.300 175.328 0.039 0.000 1.081 35 H CA 1.582 57.609 56.048 -0.035 0.000 1.345 35 H CB -0.209 29.526 29.762 -0.044 0.000 1.393 35 H HN 0.388 nan 8.280 nan 0.000 0.520 36 L N -0.004 121.298 121.223 0.131 0.000 2.013 36 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 36 L C 2.588 179.514 176.870 0.093 0.000 1.073 36 L CA 1.229 56.132 54.840 0.104 0.000 0.753 36 L CB -0.299 41.800 42.059 0.068 0.000 0.890 36 L HN 0.263 nan 8.230 nan 0.000 0.432 37 R N 0.121 120.651 120.500 0.050 0.000 2.081 37 R HA -0.139 4.200 4.340 -0.000 0.000 0.235 37 R C 2.386 178.721 176.300 0.058 0.000 1.131 37 R CA 1.431 57.555 56.100 0.039 0.000 0.960 37 R CB -0.477 29.820 30.300 -0.004 0.000 0.856 37 R HN 0.414 nan 8.270 nan 0.000 0.436 38 R N 0.126 120.647 120.500 0.034 0.000 2.096 38 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 38 R C 2.386 178.834 176.300 0.246 0.000 1.127 38 R CA 1.150 57.293 56.100 0.071 0.000 0.968 38 R CB -0.295 29.911 30.300 -0.155 0.000 0.861 38 R HN 0.216 nan 8.270 nan 0.000 0.440 39 I N -0.078 120.653 120.570 0.268 0.000 2.202 39 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 39 I C 2.179 178.415 176.117 0.199 0.000 1.091 39 I CA 1.058 62.504 61.300 0.243 0.000 1.368 39 I CB -0.259 37.868 38.000 0.211 0.000 1.058 39 I HN -0.040 nan 8.210 nan 0.000 0.410 40 V N 0.851 120.882 119.914 0.195 0.000 2.332 40 V HA -0.301 3.818 4.120 -0.000 0.000 0.248 40 V C 2.319 178.565 176.094 0.253 0.000 1.055 40 V CA 1.995 64.456 62.300 0.269 0.000 1.038 40 V CB -0.732 31.219 31.823 0.214 0.000 0.651 40 V HN 0.452 nan 8.190 nan 0.000 0.450 41 E N 0.087 120.381 120.200 0.158 0.000 2.204 41 E HA -0.141 4.208 4.350 -0.000 0.000 0.194 41 E C 2.245 178.879 176.600 0.057 0.000 0.989 41 E CA 1.109 57.564 56.400 0.091 0.000 0.824 41 E CB -0.272 29.469 29.700 0.068 0.000 0.756 41 E HN 0.627 nan 8.360 nan 0.000 0.477 42 A N 1.033 123.910 122.820 0.095 0.000 2.014 42 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 42 A C 2.222 179.810 177.584 0.008 0.000 1.163 42 A CA 1.311 53.384 52.037 0.060 0.000 0.652 42 A CB -0.136 18.913 19.000 0.082 0.000 0.808 42 A HN 0.261 nan 8.150 nan 0.000 0.449 43 A N 0.138 122.974 122.820 0.026 0.000 2.147 43 A HA 0.204 4.524 4.320 -0.000 0.000 0.211 43 A C 1.370 178.734 177.584 -0.366 0.000 1.160 43 A CA 0.321 52.348 52.037 -0.017 0.000 0.781 43 A CB -0.254 18.884 19.000 0.230 0.000 0.842 43 A HN 0.683 nan 8.150 nan 0.000 0.475 44 R N 0.875 121.063 120.500 -0.519 0.000 2.738 44 R HA 0.378 4.717 4.340 -0.000 0.000 0.268 44 R C -2.520 173.524 176.300 -0.425 0.000 1.062 44 R CA -0.915 54.681 56.100 -0.838 0.000 1.158 44 R CB -0.424 29.602 30.300 -0.456 0.000 1.046 44 R HN 0.078 nan 8.270 nan 0.000 0.493 45 P HA 0.117 nan 4.420 nan 0.000 0.279 45 P C -1.063 175.921 177.300 -0.527 0.000 1.252 45 P CA -0.458 62.386 63.100 -0.427 0.000 0.811 45 P CB 0.438 32.043 31.700 -0.158 0.000 1.035 46 F N 0.527 120.491 119.950 0.025 0.000 2.541 46 F HA 0.146 4.673 4.527 -0.000 0.000 0.351 46 F C 1.797 177.608 175.800 0.019 0.000 1.209 46 F CA -0.123 57.892 58.000 0.024 0.000 1.277 46 F CB -0.512 38.498 39.000 0.017 0.000 1.632 46 F HN 0.245 nan 8.300 nan 0.000 0.619 47 T N -2.167 112.441 114.554 0.091 0.000 3.081 47 T HA 0.440 4.790 4.350 -0.000 0.000 0.250 47 T C 0.851 175.594 174.700 0.071 0.000 1.100 47 T CA 0.279 62.416 62.100 0.062 0.000 1.038 47 T CB 0.135 69.017 68.868 0.023 0.000 0.962 47 T HN 0.482 nan 8.240 nan 0.000 0.516 48 G N 1.514 110.375 108.800 0.102 0.000 2.708 48 G HA2 0.627 4.587 3.960 -0.000 0.000 0.289 48 G HA3 0.627 4.587 3.960 -0.000 0.000 0.289 48 G C -3.272 171.685 174.900 0.094 0.000 1.416 48 G CA -1.703 43.447 45.100 0.083 0.000 0.829 48 G HN -0.041 nan 8.290 nan 0.000 0.480 49 P HA 0.284 nan 4.420 nan 0.000 0.268 49 P C -0.267 177.018 177.300 -0.025 0.000 1.205 49 P CA -0.136 62.941 63.100 -0.038 0.000 0.771 49 P CB 1.389 33.039 31.700 -0.083 0.000 0.858 50 V N 4.276 124.113 119.914 -0.129 0.000 2.481 50 V HA 0.317 4.437 4.120 -0.000 0.000 0.286 50 V C 0.094 176.017 176.094 -0.286 0.000 1.042 50 V CA -0.194 62.086 62.300 -0.033 0.000 0.928 50 V CB 0.223 32.038 31.823 -0.013 0.000 0.986 50 V HN 0.340 nan 8.190 nan 0.000 0.462 51 F N 2.656 122.720 119.950 0.190 0.000 2.458 51 F HA 0.513 5.040 4.527 -0.001 0.000 0.336 51 F C 0.316 176.202 175.800 0.144 0.000 1.114 51 F CA -0.454 57.656 58.000 0.184 0.000 0.987 51 F CB 1.563 40.799 39.000 0.394 0.000 1.130 51 F HN 0.455 nan 8.300 nan 0.000 0.458 52 E N 2.996 123.315 120.200 0.197 0.000 2.165 52 E HA 0.539 4.888 4.350 -0.000 0.000 0.266 52 E C -1.708 174.962 176.600 0.116 0.000 0.889 52 E CA -0.613 55.865 56.400 0.130 0.000 0.756 52 E CB 1.822 31.554 29.700 0.053 0.000 1.131 52 E HN 0.438 nan 8.360 nan 0.000 0.411 53 V N 3.731 123.709 119.914 0.106 0.000 2.394 53 V HA 0.500 4.620 4.120 -0.000 0.000 0.282 53 V C 0.674 176.800 176.094 0.053 0.000 1.031 53 V CA 0.364 62.710 62.300 0.077 0.000 0.881 53 V CB 1.154 33.009 31.823 0.054 0.000 0.982 53 V HN 0.993 nan 8.190 nan 0.000 0.451 54 G N 7.091 115.919 108.800 0.047 0.000 2.401 54 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.283 54 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.283 54 G C -1.113 173.842 174.900 0.092 0.000 1.117 54 G CA -0.019 45.124 45.100 0.072 0.000 1.051 54 G HN 0.658 nan 8.290 nan 0.000 0.510 55 P HA 0.029 nan 4.420 nan 0.000 0.223 55 P C 1.943 179.295 177.300 0.088 0.000 1.151 55 P CA 1.900 65.028 63.100 0.047 0.000 0.787 55 P CB 0.032 31.718 31.700 -0.024 0.000 0.788 56 G N 1.225 110.103 108.800 0.129 0.000 2.620 56 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.315 56 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.315 56 G C 0.795 175.625 174.900 -0.115 0.000 1.179 56 G CA 0.508 45.728 45.100 0.200 0.000 0.971 56 G HN 0.337 nan 8.290 nan 0.000 0.544 57 L N 2.147 123.200 121.223 -0.282 0.000 2.592 57 L HA 0.447 4.786 4.340 -0.000 0.000 0.227 57 L C 2.156 178.943 176.870 -0.138 0.000 1.127 57 L CA 0.861 55.519 54.840 -0.304 0.000 0.884 57 L CB -0.092 41.717 42.059 -0.416 0.000 1.065 57 L HN 1.915 nan 8.230 nan 0.000 0.457 58 G N -0.167 108.594 108.800 -0.065 0.000 2.141 58 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.231 58 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.231 58 G C 1.005 175.894 174.900 -0.018 0.000 0.984 58 G CA 0.401 45.479 45.100 -0.036 0.000 0.660 58 G HN 0.375 nan 8.290 nan 0.000 0.525 59 A N -0.427 122.393 122.820 0.000 0.000 1.873 59 A HA 0.290 4.610 4.320 -0.000 0.000 0.215 59 A C 2.332 179.930 177.584 0.024 0.000 1.186 59 A CA 2.203 54.248 52.037 0.014 0.000 0.616 59 A CB -0.254 18.766 19.000 0.033 0.000 0.823 59 A HN 1.249 nan 8.150 nan 0.000 0.442 60 L N 0.065 121.314 121.223 0.045 0.000 2.093 60 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 60 L C 2.455 179.330 176.870 0.008 0.000 1.085 60 L CA 2.659 57.526 54.840 0.045 0.000 0.755 60 L CB -0.985 41.121 42.059 0.078 0.000 0.904 60 L HN 0.429 nan 8.230 nan 0.000 0.435 61 T N -0.870 113.682 114.554 -0.004 0.000 2.684 61 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 61 T C 2.043 176.711 174.700 -0.054 0.000 1.036 61 T CA 1.743 63.821 62.100 -0.038 0.000 1.148 61 T CB -0.332 68.510 68.868 -0.042 0.000 0.863 61 T HN 0.307 nan 8.240 nan 0.000 0.436 62 R N 0.812 121.290 120.500 -0.038 0.000 2.081 62 R HA 0.002 4.342 4.340 -0.000 0.000 0.235 62 R C 2.697 178.970 176.300 -0.045 0.000 1.131 62 R CA 1.260 57.335 56.100 -0.041 0.000 0.960 62 R CB -0.446 29.838 30.300 -0.027 0.000 0.856 62 R HN 0.418 nan 8.270 nan 0.000 0.436 63 A N 0.755 123.557 122.820 -0.030 0.000 1.902 63 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 63 A C 2.122 179.666 177.584 -0.067 0.000 1.181 63 A CA 1.073 53.096 52.037 -0.023 0.000 0.623 63 A CB -0.474 18.532 19.000 0.011 0.000 0.818 63 A HN 0.290 nan 8.150 nan 0.000 0.443 64 L N -0.771 120.386 121.223 -0.111 0.000 2.017 64 L HA -0.196 4.143 4.340 -0.000 0.000 0.208 64 L C 2.564 179.260 176.870 -0.289 0.000 1.073 64 L CA 1.241 55.922 54.840 -0.265 0.000 0.745 64 L CB -0.530 41.378 42.059 -0.251 0.000 0.894 64 L HN 0.361 nan 8.230 nan 0.000 0.432 65 L N -0.652 120.464 121.223 -0.179 0.000 2.083 65 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 65 L C 2.450 179.253 176.870 -0.111 0.000 1.083 65 L CA 1.273 56.026 54.840 -0.145 0.000 0.752 65 L CB -0.430 41.568 42.059 -0.101 0.000 0.899 65 L HN 0.275 nan 8.230 nan 0.000 0.433 66 E N -0.054 120.096 120.200 -0.085 0.000 2.208 66 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 66 E C 2.013 178.591 176.600 -0.037 0.000 0.988 66 E CA 0.802 57.173 56.400 -0.049 0.000 0.828 66 E CB -0.087 29.595 29.700 -0.030 0.000 0.763 66 E HN 0.466 nan 8.360 nan 0.000 0.478 67 A N 0.425 123.208 122.820 -0.062 0.000 2.235 67 A HA 0.225 4.545 4.320 -0.000 0.000 0.208 67 A C 1.679 179.256 177.584 -0.011 0.000 1.172 67 A CA 0.780 52.815 52.037 -0.003 0.000 0.786 67 A CB -0.442 18.592 19.000 0.056 0.000 0.804 67 A HN 0.324 nan 8.150 nan 0.000 0.479 68 G N -2.022 106.731 108.800 -0.077 0.000 2.141 68 G HA2 0.078 4.038 3.960 -0.000 0.000 0.242 68 G HA3 0.078 4.038 3.960 -0.000 0.000 0.242 68 G C 0.444 175.284 174.900 -0.100 0.000 0.982 68 G CA 0.281 45.351 45.100 -0.051 0.000 0.662 68 G HN 1.606 nan 8.290 nan 0.000 0.527 69 A N -0.005 122.641 122.820 -0.290 0.000 2.445 69 A HA 0.535 4.855 4.320 -0.000 0.000 0.242 69 A C 0.607 178.076 177.584 -0.192 0.000 1.075 69 A CA 0.716 52.546 52.037 -0.346 0.000 0.777 69 A CB 0.356 18.920 19.000 -0.726 0.000 1.013 69 A HN 0.717 nan 8.150 nan 0.000 0.493 70 E N 2.173 122.294 120.200 -0.133 0.000 2.044 70 E HA 0.447 4.797 4.350 -0.000 0.000 0.282 70 E C -1.283 175.202 176.600 -0.191 0.000 1.031 70 E CA -0.325 55.999 56.400 -0.127 0.000 0.824 70 E CB 0.508 30.156 29.700 -0.087 0.000 1.076 70 E HN 0.377 nan 8.360 nan 0.000 0.395 71 V N 3.989 123.785 119.914 -0.197 0.000 2.513 71 V HA 0.336 4.456 4.120 -0.000 0.000 0.299 71 V C 0.030 175.968 176.094 -0.261 0.000 1.035 71 V CA -0.716 61.443 62.300 -0.235 0.000 0.889 71 V CB 2.008 33.724 31.823 -0.178 0.000 0.988 71 V HN 0.659 nan 8.190 nan 0.000 0.440 72 T N 3.929 118.259 114.554 -0.374 0.000 2.779 72 T HA 0.711 5.061 4.350 -0.000 0.000 0.280 72 T C -0.160 174.436 174.700 -0.172 0.000 0.987 72 T CA -0.283 61.645 62.100 -0.286 0.000 0.966 72 T CB 1.468 70.105 68.868 -0.385 0.000 0.933 72 T HN 0.937 nan 8.240 nan 0.000 0.442 73 A N 4.003 126.738 122.820 -0.142 0.000 2.318 73 A HA 0.799 5.119 4.320 -0.000 0.000 0.317 73 A C -0.542 176.933 177.584 -0.182 0.000 1.159 73 A CA -0.691 51.273 52.037 -0.122 0.000 0.799 73 A CB 0.349 19.274 19.000 -0.125 0.000 1.194 73 A HN 0.862 nan 8.150 nan 0.000 0.479 74 I N 1.919 122.409 120.570 -0.133 0.000 2.355 74 I HA 0.448 4.618 4.170 -0.000 0.000 0.288 74 I C -0.310 175.734 176.117 -0.121 0.000 0.999 74 I CA -0.307 60.898 61.300 -0.158 0.000 1.163 74 I CB 1.808 39.732 38.000 -0.126 0.000 1.316 74 I HN 0.694 nan 8.210 nan 0.000 0.454 75 E N 6.056 126.125 120.200 -0.218 0.000 2.246 75 E HA 0.269 4.618 4.350 -0.000 0.000 0.266 75 E C 0.009 176.637 176.600 0.046 0.000 0.880 75 E CA -0.601 55.733 56.400 -0.109 0.000 0.762 75 E CB 1.763 31.345 29.700 -0.197 0.000 1.180 75 E HN 0.449 nan 8.360 nan 0.000 0.416 76 K N 2.835 123.318 120.400 0.139 0.000 2.186 76 K HA -0.004 4.315 4.320 -0.000 0.000 0.202 76 K C -0.052 176.683 176.600 0.225 0.000 1.052 76 K CA 0.444 56.880 56.287 0.248 0.000 0.965 76 K CB 0.273 32.995 32.500 0.371 0.000 0.746 76 K HN 0.459 nan 8.250 nan 0.000 0.457 77 D N 1.290 121.655 120.400 -0.059 0.000 2.374 77 D HA 0.015 4.655 4.640 -0.000 0.000 0.240 77 D C 1.025 177.270 176.300 -0.091 0.000 1.229 77 D CA 0.038 53.779 54.000 -0.431 0.000 0.895 77 D CB 0.674 40.842 40.800 -1.054 0.000 1.046 77 D HN 0.117 nan 8.370 nan 0.000 0.498 78 L N 3.361 124.558 121.223 -0.043 0.000 2.187 78 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 78 L C 2.336 179.061 176.870 -0.241 0.000 1.100 78 L CA 0.915 55.653 54.840 -0.170 0.000 0.765 78 L CB -0.195 41.786 42.059 -0.130 0.000 0.904 78 L HN 0.325 nan 8.230 nan 0.000 0.437 79 R N -0.049 120.341 120.500 -0.183 0.000 2.241 79 R HA -0.079 4.261 4.340 -0.000 0.000 0.224 79 R C 1.874 178.070 176.300 -0.173 0.000 1.101 79 R CA 0.829 56.828 56.100 -0.168 0.000 0.995 79 R CB -0.216 29.987 30.300 -0.163 0.000 0.870 79 R HN 0.389 nan 8.270 nan 0.000 0.463 80 L N 0.089 121.223 121.223 -0.148 0.000 2.599 80 L HA 0.058 4.398 4.340 -0.000 0.000 0.230 80 L C 2.415 179.247 176.870 -0.063 0.000 1.141 80 L CA 0.167 54.947 54.840 -0.100 0.000 0.877 80 L CB -0.260 41.783 42.059 -0.025 0.000 1.009 80 L HN 0.147 nan 8.230 nan 0.000 0.447 81 R N 1.234 121.614 120.500 -0.201 0.000 2.080 81 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 81 R C -0.412 175.806 176.300 -0.136 0.000 1.137 81 R CA 1.765 57.711 56.100 -0.256 0.000 0.943 81 R CB -0.973 28.924 30.300 -0.671 0.000 0.846 81 R HN 0.204 nan 8.270 nan 0.000 0.431 82 P HA -0.166 nan 4.420 nan 0.000 0.215 82 P C 1.487 178.621 177.300 -0.277 0.000 1.157 82 P CA 1.036 64.046 63.100 -0.149 0.000 0.868 82 P CB -0.096 31.552 31.700 -0.087 0.000 0.788 83 V N -0.868 118.747 119.914 -0.498 0.000 2.515 83 V HA -0.186 3.934 4.120 -0.000 0.000 0.250 83 V C 2.145 178.086 176.094 -0.254 0.000 1.058 83 V CA 1.567 63.483 62.300 -0.639 0.000 1.064 83 V CB -1.030 30.378 31.823 -0.692 0.000 0.675 83 V HN -0.018 nan 8.190 nan 0.000 0.461 84 L N -0.346 120.796 121.223 -0.135 0.000 2.056 84 L HA -0.133 4.206 4.340 -0.000 0.000 0.207 84 L C 2.591 179.451 176.870 -0.017 0.000 1.078 84 L CA 1.929 56.746 54.840 -0.039 0.000 0.749 84 L CB -0.523 41.577 42.059 0.068 0.000 0.901 84 L HN 0.366 nan 8.230 nan 0.000 0.433 85 E N -0.342 119.855 120.200 -0.005 0.000 2.153 85 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 85 E C 1.977 178.571 176.600 -0.010 0.000 0.988 85 E CA 1.129 57.531 56.400 0.004 0.000 0.811 85 E CB 0.023 29.727 29.700 0.007 0.000 0.746 85 E HN 0.472 nan 8.360 nan 0.000 0.466 86 E N 0.456 120.641 120.200 -0.025 0.000 2.028 86 E HA -0.147 4.202 4.350 -0.000 0.000 0.191 86 E C 1.858 178.455 176.600 -0.005 0.000 0.988 86 E CA 1.535 57.936 56.400 0.002 0.000 0.799 86 E CB 0.107 29.833 29.700 0.044 0.000 0.755 86 E HN 0.069 nan 8.360 nan 0.000 0.447 87 T N 1.206 115.744 114.554 -0.026 0.000 2.759 87 T HA -0.099 4.250 4.350 -0.000 0.000 0.269 87 T C 1.568 176.254 174.700 -0.022 0.000 1.042 87 T CA 1.079 63.163 62.100 -0.026 0.000 1.140 87 T CB -0.034 68.807 68.868 -0.045 0.000 0.864 87 T HN 0.173 nan 8.240 nan 0.000 0.455 88 L N 0.923 122.132 121.223 -0.023 0.000 2.769 88 L HA 0.298 4.638 4.340 -0.000 0.000 0.240 88 L C 0.995 177.855 176.870 -0.017 0.000 1.163 88 L CA -0.375 54.451 54.840 -0.023 0.000 0.962 88 L CB 0.110 42.153 42.059 -0.027 0.000 1.258 88 L HN 0.060 nan 8.230 nan 0.000 0.513 89 S N 0.632 116.326 115.700 -0.011 0.000 2.575 89 S HA 0.192 4.662 4.470 -0.000 0.000 0.295 89 S C 1.456 176.049 174.600 -0.010 0.000 1.267 89 S CA 0.980 59.176 58.200 -0.007 0.000 1.074 89 S CB 0.276 63.475 63.200 -0.002 0.000 0.829 89 S HN 0.705 nan 8.310 nan 0.000 0.497 90 G N 3.355 112.149 108.800 -0.010 0.000 2.205 90 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.261 90 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.261 90 G C -0.015 174.874 174.900 -0.018 0.000 0.980 90 G CA 0.467 45.560 45.100 -0.012 0.000 0.632 90 G HN 0.756 nan 8.290 nan 0.000 0.533 91 L N 1.357 122.567 121.223 -0.023 0.000 2.334 91 L HA 0.514 4.854 4.340 -0.000 0.000 0.275 91 L C -1.735 175.113 176.870 -0.037 0.000 1.036 91 L CA -2.242 52.578 54.840 -0.032 0.000 0.807 91 L CB 1.611 43.647 42.059 -0.038 0.000 1.231 91 L HN -0.087 nan 8.230 nan 0.000 0.438 92 P HA 0.107 nan 4.420 nan 0.000 0.238 92 P C -0.697 176.563 177.300 -0.067 0.000 1.794 92 P CA 0.074 63.145 63.100 -0.048 0.000 1.088 92 P CB 0.717 32.388 31.700 -0.047 0.000 1.923 93 V N 3.471 123.347 119.914 -0.064 0.000 2.555 93 V HA 0.423 4.543 4.120 -0.000 0.000 0.302 93 V C 0.033 176.086 176.094 -0.069 0.000 1.038 93 V CA -1.328 60.923 62.300 -0.082 0.000 0.887 93 V CB 2.111 33.883 31.823 -0.085 0.000 0.991 93 V HN 0.306 nan 8.190 nan 0.000 0.434 94 R N 6.457 126.907 120.500 -0.084 0.000 2.220 94 R HA 0.432 4.772 4.340 -0.000 0.000 0.340 94 R C -1.106 175.141 176.300 -0.089 0.000 1.076 94 R CA -0.437 55.626 56.100 -0.062 0.000 0.920 94 R CB 0.306 30.576 30.300 -0.050 0.000 1.062 94 R HN 0.806 nan 8.270 nan 0.000 0.469 95 L N 5.478 126.652 121.223 -0.082 0.000 2.281 95 L HA 0.283 4.623 4.340 -0.000 0.000 0.285 95 L C -0.573 176.172 176.870 -0.208 0.000 1.074 95 L CA -0.695 54.028 54.840 -0.194 0.000 0.817 95 L CB 1.581 43.569 42.059 -0.119 0.000 1.168 95 L HN 0.393 nan 8.230 nan 0.000 0.434 96 V N 4.471 124.194 119.914 -0.319 0.000 2.350 96 V HA 0.281 4.400 4.120 -0.000 0.000 0.285 96 V C -0.344 175.550 176.094 -0.335 0.000 1.014 96 V CA -0.379 61.819 62.300 -0.171 0.000 0.831 96 V CB 1.217 33.021 31.823 -0.032 0.000 1.000 96 V HN 0.379 nan 8.190 nan 0.000 0.433 97 F N 4.607 124.577 119.950 0.034 0.000 2.406 97 F HA 0.582 5.109 4.527 -0.001 0.000 0.358 97 F C 0.440 176.271 175.800 0.051 0.000 1.161 97 F CA 0.157 58.176 58.000 0.031 0.000 1.185 97 F CB 0.465 39.472 39.000 0.011 0.000 1.421 97 F HN 0.538 nan 8.300 nan 0.000 0.576 98 Q N 1.401 121.286 119.800 0.142 0.000 2.575 98 Q HA 0.177 4.517 4.340 -0.000 0.000 0.290 98 Q C -1.797 174.283 176.000 0.132 0.000 0.963 98 Q CA -0.954 54.931 55.803 0.136 0.000 0.783 98 Q CB 2.186 30.995 28.738 0.117 0.000 1.467 98 Q HN 0.324 nan 8.270 nan 0.000 0.402 99 D N 0.963 121.443 120.400 0.134 0.000 2.371 99 D HA 0.198 4.838 4.640 -0.000 0.000 0.256 99 D C 0.549 176.932 176.300 0.138 0.000 1.193 99 D CA 0.795 54.875 54.000 0.133 0.000 0.881 99 D CB 1.528 42.394 40.800 0.109 0.000 1.143 99 D HN 0.646 nan 8.370 nan 0.000 0.473 100 A N 4.489 127.399 122.820 0.150 0.000 2.070 100 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 100 A C 2.274 180.069 177.584 0.352 0.000 1.159 100 A CA 0.776 52.959 52.037 0.243 0.000 0.656 100 A CB -0.398 18.748 19.000 0.243 0.000 0.800 100 A HN 0.746 nan 8.150 nan 0.000 0.453 101 L N -1.167 120.177 121.223 0.203 0.000 2.456 101 L HA -0.088 4.252 4.340 -0.000 0.000 0.224 101 L C 1.443 178.418 176.870 0.175 0.000 1.148 101 L CA 0.215 55.163 54.840 0.180 0.000 0.825 101 L CB -0.256 41.844 42.059 0.067 0.000 0.937 101 L HN 0.260 nan 8.230 nan 0.000 0.450 102 L N -1.883 119.425 121.223 0.141 0.000 2.616 102 L HA 0.112 4.452 4.340 -0.000 0.000 0.229 102 L C 0.513 177.384 176.870 0.001 0.000 1.110 102 L CA 0.155 55.035 54.840 0.066 0.000 0.884 102 L CB -0.768 41.319 42.059 0.046 0.000 1.115 102 L HN 0.056 nan 8.230 nan 0.000 0.481 103 Y N 3.197 123.396 120.300 -0.169 0.000 2.411 103 Y HA 0.203 4.753 4.550 -0.000 0.000 0.333 103 Y C -1.633 173.928 175.900 -0.565 0.000 1.186 103 Y CA -2.156 55.651 58.100 -0.489 0.000 1.381 103 Y CB 0.668 38.584 38.460 -0.908 0.000 1.273 103 Y HN -0.003 nan 8.280 nan 0.000 0.546 104 P HA 0.005 nan 4.420 nan 0.000 0.244 104 P C -0.354 176.732 177.300 -0.357 0.000 1.769 104 P CA 0.395 63.195 63.100 -0.500 0.000 1.102 104 P CB -0.554 30.852 31.700 -0.490 0.000 1.937 105 W N 1.137 122.441 121.300 0.007 0.000 2.425 105 W HA -0.101 4.559 4.660 0.000 0.000 0.277 105 W C 1.524 178.045 176.519 0.003 0.000 1.231 105 W CA 0.583 57.961 57.345 0.054 0.000 1.248 105 W CB -0.466 29.028 29.460 0.057 0.000 1.117 105 W HN 0.226 nan 8.180 nan 0.000 0.568 106 E N 0.041 120.346 120.200 0.174 0.000 2.511 106 E HA -0.091 4.258 4.350 -0.000 0.000 0.196 106 E C 0.883 177.505 176.600 0.038 0.000 1.066 106 E CA 0.755 57.216 56.400 0.102 0.000 0.871 106 E CB -0.125 29.614 29.700 0.066 0.000 0.863 106 E HN 0.219 nan 8.360 nan 0.000 0.520 107 E N -0.796 119.404 120.200 -0.001 0.000 2.562 107 E HA 0.054 4.404 4.350 -0.000 0.000 0.214 107 E C -0.086 176.501 176.600 -0.023 0.000 0.979 107 E CA -0.125 56.257 56.400 -0.029 0.000 1.002 107 E CB 0.761 30.418 29.700 -0.071 0.000 1.048 107 E HN 0.133 nan 8.360 nan 0.000 0.488 108 V N -0.726 119.172 119.914 -0.026 0.000 2.963 108 V HA 0.267 4.387 4.120 -0.000 0.000 0.306 108 V C -2.266 173.814 176.094 -0.023 0.000 1.077 108 V CA -2.100 60.179 62.300 -0.034 0.000 1.124 108 V CB 0.200 31.862 31.823 -0.268 0.000 0.987 108 V HN -0.111 nan 8.190 nan 0.000 0.487 109 P HA 0.137 nan 4.420 nan 0.000 0.266 109 P C -0.564 176.708 177.300 -0.047 0.000 1.195 109 P CA 0.101 63.211 63.100 0.016 0.000 0.768 109 P CB 0.272 32.007 31.700 0.058 0.000 0.838 110 Q N 2.095 121.877 119.800 -0.030 0.000 2.300 110 Q HA 0.331 4.670 4.340 -0.000 0.000 0.280 110 Q C 1.198 177.181 176.000 -0.028 0.000 1.033 110 Q CA 1.677 57.459 55.803 -0.036 0.000 0.903 110 Q CB -0.618 28.117 28.738 -0.005 0.000 1.195 110 Q HN 0.768 nan 8.270 nan 0.000 0.386 111 G N 2.343 111.119 108.800 -0.040 0.000 2.159 111 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.227 111 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.227 111 G C 0.123 175.022 174.900 -0.002 0.000 0.986 111 G CA 0.087 45.185 45.100 -0.002 0.000 0.651 111 G HN 0.690 nan 8.290 nan 0.000 0.523 112 S N -0.122 115.514 115.700 -0.106 0.000 2.580 112 S HA 0.617 5.087 4.470 -0.000 0.000 0.266 112 S C 0.473 175.126 174.600 0.089 0.000 1.354 112 S CA 0.127 58.284 58.200 -0.072 0.000 1.008 112 S CB 0.848 63.881 63.200 -0.279 0.000 0.898 112 S HN 0.439 nan 8.310 nan 0.000 0.555 113 L N 1.788 123.219 121.223 0.347 0.000 2.381 113 L HA 0.566 4.906 4.340 -0.000 0.000 0.268 113 L C -0.942 176.335 176.870 0.679 0.000 0.997 113 L CA -0.877 54.266 54.840 0.506 0.000 0.818 113 L CB 1.674 43.948 42.059 0.358 0.000 1.310 113 L HN 0.436 nan 8.230 nan 0.000 0.416 114 L N 3.363 124.916 121.223 0.549 0.000 2.307 114 L HA 0.661 5.001 4.340 -0.000 0.000 0.284 114 L C -0.916 176.105 176.870 0.252 0.000 1.023 114 L CA -0.193 54.840 54.840 0.323 0.000 0.810 114 L CB 1.696 43.718 42.059 -0.061 0.000 1.231 114 L HN 0.285 nan 8.230 nan 0.000 0.423 115 V N 4.796 124.848 119.914 0.230 0.000 2.524 115 V HA 0.934 5.053 4.120 -0.000 0.000 0.297 115 V C -0.436 175.756 176.094 0.164 0.000 1.035 115 V CA -0.091 62.328 62.300 0.199 0.000 0.867 115 V CB 1.100 33.050 31.823 0.211 0.000 1.004 115 V HN 1.024 nan 8.190 nan 0.000 0.426 116 A N 3.574 126.497 122.820 0.171 0.000 2.566 116 A HA 0.712 5.031 4.320 -0.000 0.000 0.297 116 A C -0.992 176.693 177.584 0.170 0.000 1.059 116 A CA -0.666 51.458 52.037 0.145 0.000 0.691 116 A CB 1.635 20.694 19.000 0.097 0.000 1.282 116 A HN 0.707 nan 8.150 nan 0.000 0.401 117 N N 2.164 120.960 118.700 0.160 0.000 2.719 117 N HA 0.363 5.102 4.740 -0.000 0.000 0.243 117 N C -0.738 174.851 175.510 0.131 0.000 1.104 117 N CA -0.068 53.095 53.050 0.189 0.000 0.981 117 N CB -0.455 38.174 38.487 0.237 0.000 1.290 117 N HN 0.568 nan 8.380 nan 0.000 0.513 118 L N 3.181 124.463 121.223 0.098 0.000 2.426 118 L HA 0.366 4.706 4.340 -0.000 0.000 0.271 118 L C -1.577 175.289 176.870 -0.007 0.000 1.169 118 L CA -1.723 53.122 54.840 0.008 0.000 0.836 118 L CB 0.451 42.469 42.059 -0.068 0.000 1.112 118 L HN 0.364 nan 8.230 nan 0.000 0.465 119 P HA -0.023 nan 4.420 nan 0.000 0.271 119 P C 0.012 177.225 177.300 -0.144 0.000 1.220 119 P CA -0.201 62.861 63.100 -0.063 0.000 0.768 119 P CB 0.335 31.976 31.700 -0.099 0.000 0.848 120 Y N 3.339 123.622 120.300 -0.029 0.000 2.193 120 Y HA -0.297 4.253 4.550 0.000 0.000 0.285 120 Y C 2.233 178.102 175.900 -0.052 0.000 1.166 120 Y CA 1.876 59.950 58.100 -0.043 0.000 1.181 120 Y CB -1.717 36.725 38.460 -0.029 0.000 0.976 120 Y HN 0.509 nan 8.280 nan 0.000 0.520 121 H N 1.198 119.794 119.070 -0.790 0.000 2.546 121 H HA -0.001 4.555 4.556 -0.001 0.000 0.277 121 H C 1.499 176.669 175.328 -0.265 0.000 1.004 121 H CA 1.406 57.118 56.048 -0.560 0.000 1.231 121 H CB -0.504 28.819 29.762 -0.732 0.000 1.382 121 H HN 0.733 nan 8.280 nan 0.000 0.580 122 I N -3.429 116.755 120.570 -0.643 0.000 4.327 122 I HA 0.503 4.672 4.170 -0.000 0.000 0.331 122 I C 2.137 178.061 176.117 -0.321 0.000 1.348 122 I CA 0.089 61.124 61.300 -0.441 0.000 1.152 122 I CB 0.276 37.989 38.000 -0.478 0.000 1.151 122 I HN 0.053 nan 8.210 nan 0.000 0.410 123 A N 2.095 124.743 122.820 -0.286 0.000 1.873 123 A HA -0.161 4.158 4.320 -0.000 0.000 0.218 123 A C 2.301 179.693 177.584 -0.321 0.000 1.193 123 A CA 2.951 54.815 52.037 -0.288 0.000 0.629 123 A CB -1.325 17.566 19.000 -0.181 0.000 0.826 123 A HN 0.499 nan 8.150 nan 0.000 0.447 124 T N 0.237 114.656 114.554 -0.226 0.000 2.701 124 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 124 T C -0.202 174.358 174.700 -0.234 0.000 1.040 124 T CA 1.574 63.547 62.100 -0.211 0.000 1.147 124 T CB -1.091 67.697 68.868 -0.135 0.000 0.865 124 T HN 0.492 nan 8.240 nan 0.000 0.426 125 P HA -0.017 nan 4.420 nan 0.000 0.218 125 P C 1.721 178.866 177.300 -0.258 0.000 1.149 125 P CA 0.760 63.741 63.100 -0.199 0.000 0.817 125 P CB -0.138 31.472 31.700 -0.150 0.000 0.785 126 L N 0.044 121.080 121.223 -0.312 0.000 1.994 126 L HA -0.107 4.232 4.340 -0.000 0.000 0.208 126 L C 2.493 179.042 176.870 -0.534 0.000 1.071 126 L CA 1.724 56.316 54.840 -0.412 0.000 0.745 126 L CB -1.230 40.574 42.059 -0.424 0.000 0.892 126 L HN -0.246 nan 8.230 nan 0.000 0.431 127 V N -0.590 118.994 119.914 -0.550 0.000 2.343 127 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 127 V C 2.487 178.304 176.094 -0.461 0.000 1.051 127 V CA 2.192 64.126 62.300 -0.609 0.000 1.036 127 V CB -0.975 30.429 31.823 -0.697 0.000 0.654 127 V HN 0.574 nan 8.190 nan 0.000 0.451 128 T N -0.333 114.003 114.554 -0.364 0.000 2.684 128 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 128 T C 2.031 176.534 174.700 -0.328 0.000 1.036 128 T CA 2.030 63.945 62.100 -0.309 0.000 1.148 128 T CB -0.282 68.436 68.868 -0.249 0.000 0.863 128 T HN 0.440 nan 8.240 nan 0.000 0.436 129 R N 0.669 120.980 120.500 -0.315 0.000 2.073 129 R HA -0.017 4.323 4.340 -0.000 0.000 0.234 129 R C 2.390 178.504 176.300 -0.310 0.000 1.134 129 R CA 1.221 57.163 56.100 -0.263 0.000 0.952 129 R CB -0.428 29.740 30.300 -0.221 0.000 0.850 129 R HN 0.353 nan 8.270 nan 0.000 0.433 130 L N 0.654 121.582 121.223 -0.491 0.000 2.083 130 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 130 L C 2.481 179.118 176.870 -0.389 0.000 1.083 130 L CA 1.170 55.677 54.840 -0.555 0.000 0.752 130 L CB -0.542 40.897 42.059 -1.033 0.000 0.899 130 L HN 0.324 nan 8.230 nan 0.000 0.433 131 L N -0.143 120.815 121.223 -0.443 0.000 2.083 131 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 131 L C 2.585 179.082 176.870 -0.623 0.000 1.083 131 L CA 1.349 55.893 54.840 -0.494 0.000 0.752 131 L CB -0.388 41.330 42.059 -0.568 0.000 0.899 131 L HN 0.230 nan 8.230 nan 0.000 0.433 132 K N -0.520 119.580 120.400 -0.500 0.000 2.283 132 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 132 K C 2.097 178.653 176.600 -0.072 0.000 1.048 132 K CA 1.636 57.756 56.287 -0.277 0.000 0.948 132 K CB -0.206 32.203 32.500 -0.152 0.000 0.742 132 K HN 0.474 nan 8.250 nan 0.000 0.458 133 T N -2.064 112.467 114.554 -0.038 0.000 2.833 133 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 133 T C 1.680 176.430 174.700 0.083 0.000 1.054 133 T CA 1.167 63.308 62.100 0.068 0.000 1.135 133 T CB -0.491 68.478 68.868 0.168 0.000 0.869 133 T HN 0.364 nan 8.240 nan 0.000 0.466 134 G N 1.434 110.281 108.800 0.079 0.000 2.166 134 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 134 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 134 G C 1.058 176.025 174.900 0.112 0.000 0.986 134 G CA 0.412 45.573 45.100 0.102 0.000 0.683 134 G HN 0.509 nan 8.290 nan 0.000 0.527 135 R N -1.052 119.536 120.500 0.148 0.000 2.280 135 R HA 0.262 4.601 4.340 -0.000 0.000 0.195 135 R C 0.512 176.766 176.300 -0.076 0.000 0.935 135 R CA 0.149 56.257 56.100 0.012 0.000 1.033 135 R CB 0.010 30.261 30.300 -0.080 0.000 0.964 135 R HN 0.436 nan 8.270 nan 0.000 0.489 136 F N -0.492 119.475 119.950 0.028 0.000 2.404 136 F HA 0.287 4.814 4.527 -0.001 0.000 0.339 136 F C 1.421 177.250 175.800 0.048 0.000 1.105 136 F CA -0.484 57.544 58.000 0.047 0.000 1.087 136 F CB 1.506 40.518 39.000 0.020 0.000 1.143 136 F HN -0.108 nan 8.300 nan 0.000 0.491 137 A N 3.826 126.764 122.820 0.197 0.000 1.935 137 A HA 0.219 4.539 4.320 -0.000 0.000 0.214 137 A C 0.748 178.420 177.584 0.147 0.000 1.178 137 A CA 0.838 52.956 52.037 0.135 0.000 0.640 137 A CB 0.100 19.155 19.000 0.092 0.000 0.825 137 A HN 0.734 nan 8.150 nan 0.000 0.447 138 R N -1.729 118.894 120.500 0.205 0.000 2.643 138 R HA 0.561 4.901 4.340 -0.000 0.000 0.269 138 R C -2.253 174.167 176.300 0.200 0.000 1.037 138 R CA -0.672 55.520 56.100 0.154 0.000 0.894 138 R CB 1.504 31.860 30.300 0.094 0.000 1.238 138 R HN 0.146 nan 8.270 nan 0.000 0.459 139 L N 1.907 123.207 121.223 0.129 0.000 2.349 139 L HA 0.564 4.904 4.340 -0.000 0.000 0.278 139 L C -0.828 176.115 176.870 0.122 0.000 0.996 139 L CA -0.682 54.249 54.840 0.151 0.000 0.825 139 L CB 2.089 44.222 42.059 0.122 0.000 1.243 139 L HN 0.262 nan 8.230 nan 0.000 0.412 140 V N 4.478 124.475 119.914 0.138 0.000 2.483 140 V HA 0.705 4.825 4.120 -0.000 0.000 0.297 140 V C -0.789 175.336 176.094 0.053 0.000 1.027 140 V CA -0.503 61.771 62.300 -0.044 0.000 0.855 140 V CB 1.341 33.173 31.823 0.015 0.000 0.995 140 V HN 0.599 nan 8.190 nan 0.000 0.424 141 F N 3.213 123.143 119.950 -0.034 0.000 2.678 141 F HA 0.759 5.286 4.527 0.000 0.000 0.308 141 F C -1.419 174.364 175.800 -0.028 0.000 1.118 141 F CA -1.417 56.566 58.000 -0.028 0.000 0.959 141 F CB 1.281 40.241 39.000 -0.066 0.000 1.305 141 F HN 0.218 nan 8.300 nan 0.000 0.443 142 L N 3.630 124.991 121.223 0.230 0.000 2.305 142 L HA 0.801 5.141 4.340 -0.000 0.000 0.281 142 L C -0.270 176.750 176.870 0.249 0.000 1.085 142 L CA -1.073 53.879 54.840 0.185 0.000 0.813 142 L CB 1.429 43.628 42.059 0.234 0.000 1.157 142 L HN 0.725 nan 8.230 nan 0.000 0.436 143 V N 0.078 120.105 119.914 0.188 0.000 3.130 143 V HA 0.432 4.552 4.120 -0.000 0.000 0.310 143 V C -0.514 175.635 176.094 0.091 0.000 1.158 143 V CA -1.204 61.190 62.300 0.156 0.000 1.029 143 V CB 1.630 33.584 31.823 0.218 0.000 1.057 143 V HN 0.724 nan 8.190 nan 0.000 0.436 144 Q N 0.843 120.678 119.800 0.058 0.000 2.349 144 Q HA 0.089 4.429 4.340 -0.000 0.000 0.287 144 Q C 1.054 177.091 176.000 0.063 0.000 1.044 144 Q CA 0.396 56.222 55.803 0.038 0.000 0.918 144 Q CB 0.932 29.671 28.738 0.001 0.000 1.242 144 Q HN 0.811 nan 8.270 nan 0.000 0.405 145 K N 2.449 122.901 120.400 0.088 0.000 2.074 145 K HA -0.308 4.012 4.320 -0.000 0.000 0.209 145 K C 1.656 178.281 176.600 0.042 0.000 1.048 145 K CA 2.113 58.447 56.287 0.079 0.000 0.926 145 K CB 0.079 32.639 32.500 0.101 0.000 0.713 145 K HN 0.659 nan 8.250 nan 0.000 0.444 146 E N -0.213 120.006 120.200 0.032 0.000 2.085 146 E HA -0.181 4.168 4.350 -0.000 0.000 0.194 146 E C 1.790 178.402 176.600 0.020 0.000 0.994 146 E CA 1.514 57.925 56.400 0.018 0.000 0.801 146 E CB 0.120 29.826 29.700 0.010 0.000 0.743 146 E HN 0.178 nan 8.360 nan 0.000 0.453 147 V N 0.900 120.830 119.914 0.028 0.000 2.358 147 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 147 V C 2.387 178.507 176.094 0.044 0.000 1.047 147 V CA 1.706 64.025 62.300 0.031 0.000 1.035 147 V CB -0.788 31.060 31.823 0.041 0.000 0.658 147 V HN 0.446 nan 8.190 nan 0.000 0.452 148 A N -0.273 122.578 122.820 0.052 0.000 1.908 148 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 148 A C 2.173 179.771 177.584 0.024 0.000 1.181 148 A CA 2.092 54.151 52.037 0.037 0.000 0.627 148 A CB -0.492 18.517 19.000 0.015 0.000 0.818 148 A HN 0.637 nan 8.150 nan 0.000 0.445 149 E N -0.656 119.558 120.200 0.023 0.000 2.077 149 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 149 E C 2.349 178.967 176.600 0.031 0.000 0.989 149 E CA 1.107 57.520 56.400 0.023 0.000 0.800 149 E CB -0.150 29.560 29.700 0.018 0.000 0.746 149 E HN 0.560 nan 8.360 nan 0.000 0.452 150 R N 0.142 120.653 120.500 0.019 0.000 2.081 150 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 150 R C 2.290 178.594 176.300 0.006 0.000 1.131 150 R CA 1.263 57.364 56.100 0.003 0.000 0.960 150 R CB -0.183 30.100 30.300 -0.028 0.000 0.856 150 R HN 0.200 nan 8.270 nan 0.000 0.436 151 M N 0.074 119.685 119.600 0.020 0.000 2.374 151 M HA -0.069 4.410 4.480 -0.000 0.000 0.264 151 M C 1.154 177.480 176.300 0.043 0.000 1.067 151 M CA 1.418 56.737 55.300 0.032 0.000 1.103 151 M CB 0.134 32.774 32.600 0.066 0.000 1.402 151 M HN 0.183 nan 8.290 nan 0.000 0.444 152 T N -3.014 111.566 114.554 0.044 0.000 3.200 152 T HA 0.572 4.921 4.350 -0.000 0.000 0.284 152 T C 0.337 175.083 174.700 0.076 0.000 1.009 152 T CA -0.449 61.681 62.100 0.050 0.000 0.907 152 T CB -0.019 68.863 68.868 0.023 0.000 1.120 152 T HN 0.159 nan 8.240 nan 0.000 0.534 153 A N 2.102 124.990 122.820 0.113 0.000 2.386 153 A HA 0.639 4.959 4.320 -0.000 0.000 0.248 153 A C 0.461 178.169 177.584 0.207 0.000 1.082 153 A CA -0.617 51.519 52.037 0.165 0.000 0.789 153 A CB 0.427 19.561 19.000 0.223 0.000 1.025 153 A HN 0.471 nan 8.150 nan 0.000 0.490 154 R N 0.910 121.467 120.500 0.096 0.000 2.598 154 R HA 0.413 4.752 4.340 -0.000 0.000 0.279 154 R C -2.766 173.319 176.300 -0.359 0.000 0.984 154 R CA -1.987 54.083 56.100 -0.051 0.000 0.999 154 R CB 0.344 30.612 30.300 -0.052 0.000 1.114 154 R HN 0.422 nan 8.270 nan 0.000 0.493 155 P HA -0.049 nan 4.420 nan 0.000 0.267 155 P C -0.569 176.467 177.300 -0.440 0.000 1.201 155 P CA 0.332 62.757 63.100 -1.125 0.000 0.775 155 P CB 0.323 31.646 31.700 -0.628 0.000 0.854 156 K N -2.090 118.155 120.400 -0.258 0.000 3.192 156 K HA -0.125 4.195 4.320 -0.000 0.000 0.278 156 K C -0.034 176.556 176.600 -0.017 0.000 1.164 156 K CA 1.046 57.295 56.287 -0.063 0.000 0.816 156 K CB -2.439 30.018 32.500 -0.071 0.000 1.256 156 K HN 0.760 nan 8.250 nan 0.000 0.497 157 T N -4.427 110.142 114.554 0.026 0.000 2.906 157 T HA 0.505 4.855 4.350 -0.000 0.000 0.295 157 T C -2.171 172.598 174.700 0.115 0.000 1.075 157 T CA -2.005 60.129 62.100 0.057 0.000 1.005 157 T CB 2.210 71.102 68.868 0.040 0.000 1.136 157 T HN -0.330 nan 8.240 nan 0.000 0.498 158 P HA -0.021 nan 4.420 nan 0.000 0.216 158 P C 1.373 178.728 177.300 0.092 0.000 1.150 158 P CA 1.432 64.581 63.100 0.082 0.000 0.843 158 P CB -0.198 31.532 31.700 0.049 0.000 0.787 159 A N -2.908 119.967 122.820 0.092 0.000 2.218 159 A HA -0.031 4.289 4.320 -0.000 0.000 0.209 159 A C 0.610 178.247 177.584 0.089 0.000 1.168 159 A CA -0.124 51.954 52.037 0.069 0.000 0.804 159 A CB -1.192 17.842 19.000 0.056 0.000 0.834 159 A HN 0.128 nan 8.150 nan 0.000 0.482 160 Y N 0.661 120.963 120.300 0.004 0.000 2.402 160 Y HA 0.441 4.991 4.550 -0.000 0.000 0.333 160 Y C 0.765 176.596 175.900 -0.114 0.000 1.076 160 Y CA 0.526 58.620 58.100 -0.009 0.000 1.299 160 Y CB 0.271 38.775 38.460 0.073 0.000 1.197 160 Y HN 0.238 nan 8.280 nan 0.000 0.517 161 G N 2.801 111.154 108.800 -0.744 0.000 2.578 161 G HA2 0.219 4.178 3.960 -0.000 0.000 0.302 161 G HA3 0.219 4.178 3.960 -0.000 0.000 0.302 161 G C -0.139 174.059 174.900 -1.170 0.000 1.243 161 G CA -0.175 44.245 45.100 -1.133 0.000 0.843 161 G HN 0.455 nan 8.290 nan 0.000 0.486 162 V N 0.386 119.715 119.914 -0.975 0.000 2.287 162 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 162 V C 2.832 178.748 176.094 -0.297 0.000 1.053 162 V CA 2.292 64.282 62.300 -0.517 0.000 1.027 162 V CB -0.707 30.955 31.823 -0.268 0.000 0.646 162 V HN 0.498 nan 8.190 nan 0.000 0.447 163 L N 0.334 121.396 121.223 -0.269 0.000 2.042 163 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 163 L C 2.494 179.281 176.870 -0.138 0.000 1.076 163 L CA 2.606 57.343 54.840 -0.172 0.000 0.749 163 L CB -1.191 40.785 42.059 -0.139 0.000 0.893 163 L HN 0.420 nan 8.230 nan 0.000 0.432 164 T N -0.114 114.318 114.554 -0.203 0.000 2.665 164 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 164 T C 1.962 176.627 174.700 -0.058 0.000 1.035 164 T CA 2.183 64.204 62.100 -0.131 0.000 1.151 164 T CB -0.487 68.247 68.868 -0.223 0.000 0.862 164 T HN 0.330 nan 8.240 nan 0.000 0.438 165 L N 0.270 121.420 121.223 -0.123 0.000 2.109 165 L HA 0.028 4.367 4.340 -0.000 0.000 0.207 165 L C 2.807 179.843 176.870 0.276 0.000 1.086 165 L CA 0.865 55.733 54.840 0.048 0.000 0.760 165 L CB -0.379 41.629 42.059 -0.085 0.000 0.910 165 L HN 0.094 nan 8.230 nan 0.000 0.437 166 R N 0.317 120.933 120.500 0.193 0.000 2.096 166 R HA -0.155 4.185 4.340 -0.000 0.000 0.240 166 R C 1.994 178.374 176.300 0.134 0.000 1.139 166 R CA 2.038 58.123 56.100 -0.025 0.000 0.952 166 R CB -1.026 29.125 30.300 -0.249 0.000 0.854 166 R HN 0.119 nan 8.270 nan 0.000 0.436 167 V N 0.830 120.798 119.914 0.090 0.000 2.307 167 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 167 V C 2.416 178.599 176.094 0.147 0.000 1.045 167 V CA 1.971 64.337 62.300 0.109 0.000 1.024 167 V CB -1.046 30.815 31.823 0.063 0.000 0.651 167 V HN 0.577 nan 8.190 nan 0.000 0.449 168 A N -0.369 122.537 122.820 0.143 0.000 1.908 168 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 168 A C 2.097 179.769 177.584 0.147 0.000 1.181 168 A CA 2.399 54.521 52.037 0.141 0.000 0.627 168 A CB -0.932 18.158 19.000 0.150 0.000 0.818 168 A HN 0.783 nan 8.150 nan 0.000 0.445 169 H N -0.995 118.133 119.070 0.097 0.000 2.353 169 H HA -0.182 4.374 4.556 -0.001 0.000 0.298 169 H C 1.874 177.152 175.328 -0.082 0.000 1.103 169 H CA 2.383 58.442 56.048 0.018 0.000 1.293 169 H CB -0.161 29.665 29.762 0.106 0.000 1.372 169 H HN 0.629 nan 8.280 nan 0.000 0.501 170 H N -1.176 117.907 119.070 0.021 0.000 2.547 170 H HA 0.515 5.071 4.556 -0.000 0.000 0.272 170 H C 0.281 175.590 175.328 -0.030 0.000 0.971 170 H CA 0.765 56.779 56.048 -0.057 0.000 1.245 170 H CB 0.517 30.283 29.762 0.008 0.000 1.440 170 H HN 0.414 nan 8.280 nan 0.000 0.540 171 A N 0.475 123.364 122.820 0.114 0.000 2.604 171 A HA 0.441 4.760 4.320 -0.000 0.000 0.295 171 A C -0.900 176.721 177.584 0.062 0.000 1.067 171 A CA -0.593 51.493 52.037 0.083 0.000 0.683 171 A CB 1.116 20.169 19.000 0.089 0.000 1.281 171 A HN -0.053 nan 8.150 nan 0.000 0.407 172 V N 0.994 120.935 119.914 0.046 0.000 2.637 172 V HA 0.502 4.621 4.120 -0.000 0.000 0.296 172 V C 0.770 176.882 176.094 0.029 0.000 1.046 172 V CA 0.661 62.983 62.300 0.036 0.000 1.066 172 V CB 0.981 32.819 31.823 0.025 0.000 0.968 172 V HN 1.405 nan 8.190 nan 0.000 0.483 173 A N 4.980 127.815 122.820 0.026 0.000 2.355 173 A HA 0.826 5.146 4.320 -0.000 0.000 0.317 173 A C -0.473 177.105 177.584 -0.010 0.000 1.094 173 A CA -0.670 51.372 52.037 0.008 0.000 0.764 173 A CB 1.044 20.061 19.000 0.028 0.000 1.230 173 A HN 0.851 nan 8.150 nan 0.000 0.448 174 E N 0.825 120.998 120.200 -0.046 0.000 2.275 174 E HA 0.380 4.729 4.350 -0.000 0.000 0.270 174 E C -0.872 175.672 176.600 -0.093 0.000 0.882 174 E CA -0.712 55.657 56.400 -0.051 0.000 0.758 174 E CB 2.607 32.278 29.700 -0.049 0.000 1.195 174 E HN 0.626 nan 8.360 nan 0.000 0.419 175 R N 4.140 124.599 120.500 -0.069 0.000 2.198 175 R HA 0.258 4.597 4.340 -0.000 0.000 0.339 175 R C 0.210 176.466 176.300 -0.074 0.000 1.020 175 R CA -0.077 55.967 56.100 -0.094 0.000 0.864 175 R CB 0.330 30.599 30.300 -0.051 0.000 1.105 175 R HN 0.652 nan 8.270 nan 0.000 0.463 176 L N 4.734 125.871 121.223 -0.144 0.000 2.102 176 L HA 0.220 4.559 4.340 -0.000 0.000 0.202 176 L C 0.112 177.063 176.870 0.135 0.000 1.076 176 L CA 0.648 55.464 54.840 -0.040 0.000 0.761 176 L CB -0.048 41.959 42.059 -0.087 0.000 0.921 176 L HN 0.571 nan 8.230 nan 0.000 0.444 177 F N -3.747 116.231 119.950 0.046 0.000 2.741 177 F HA 0.542 5.069 4.527 -0.000 0.000 0.311 177 F C -1.609 174.272 175.800 0.134 0.000 1.149 177 F CA -1.591 56.462 58.000 0.088 0.000 0.930 177 F CB 0.642 39.700 39.000 0.098 0.000 1.312 177 F HN -0.328 nan 8.300 nan 0.000 0.450 178 D N 1.443 122.113 120.400 0.450 0.000 2.268 178 D HA 0.677 5.317 4.640 -0.000 0.000 0.249 178 D C -1.053 175.617 176.300 0.617 0.000 1.008 178 D CA -0.112 54.160 54.000 0.453 0.000 0.939 178 D CB 2.246 43.308 40.800 0.436 0.000 1.170 178 D HN 0.463 nan 8.370 nan 0.000 0.468 179 L N 2.133 123.654 121.223 0.497 0.000 2.385 179 L HA 0.401 4.741 4.340 -0.000 0.000 0.273 179 L C -2.347 174.431 176.870 -0.154 0.000 0.990 179 L CA -1.674 53.282 54.840 0.194 0.000 0.821 179 L CB 1.950 44.046 42.059 0.062 0.000 1.279 179 L HN 0.099 nan 8.230 nan 0.000 0.412 180 P HA 0.244 nan 4.420 nan 0.000 0.274 180 P C -2.336 174.579 177.300 -0.642 0.000 1.237 180 P CA -1.624 60.552 63.100 -1.541 0.000 0.793 180 P CB 0.533 31.556 31.700 -1.128 0.000 0.977 181 P HA -0.175 nan 4.420 nan 0.000 0.217 181 P C 1.596 178.900 177.300 0.006 0.000 1.151 181 P CA 2.214 65.229 63.100 -0.140 0.000 0.849 181 P CB -0.551 31.051 31.700 -0.164 0.000 0.787 182 G N -0.459 108.267 108.800 -0.123 0.000 2.559 182 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 182 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 182 G C 1.421 176.260 174.900 -0.102 0.000 1.126 182 G CA 0.577 45.639 45.100 -0.062 0.000 0.778 182 G HN 0.343 nan 8.290 nan 0.000 0.543 183 A N -0.478 122.189 122.820 -0.256 0.000 2.239 183 A HA 0.488 4.807 4.320 -0.000 0.000 0.209 183 A C 0.184 177.404 177.584 -0.606 0.000 1.171 183 A CA 0.162 51.879 52.037 -0.533 0.000 0.768 183 A CB -0.207 18.219 19.000 -0.956 0.000 0.790 183 A HN 0.228 nan 8.150 nan 0.000 0.478 184 F N -2.660 117.269 119.950 -0.035 0.000 2.577 184 F HA 0.614 5.141 4.527 -0.000 0.000 0.318 184 F C -0.608 175.273 175.800 0.134 0.000 1.065 184 F CA -1.305 56.716 58.000 0.036 0.000 0.929 184 F CB 1.605 40.585 39.000 -0.033 0.000 1.237 184 F HN 0.025 nan 8.300 nan 0.000 0.468 185 F N 4.107 124.201 119.950 0.241 0.000 2.493 185 F HA 0.665 5.191 4.527 -0.001 0.000 0.329 185 F C -2.797 173.097 175.800 0.157 0.000 1.126 185 F CA -3.040 55.068 58.000 0.180 0.000 0.937 185 F CB 1.675 40.779 39.000 0.172 0.000 1.146 185 F HN 0.134 nan 8.300 nan 0.000 0.442 186 P HA 0.237 nan 4.420 nan 0.000 0.272 186 P C -2.752 174.438 177.300 -0.183 0.000 1.230 186 P CA -1.308 61.354 63.100 -0.731 0.000 0.788 186 P CB 0.072 31.411 31.700 -0.602 0.000 0.949 187 P HA 0.132 nan 4.420 nan 0.000 0.271 187 P C -2.094 175.148 177.300 -0.096 0.000 1.220 187 P CA -0.928 62.173 63.100 0.002 0.000 0.768 187 P CB -0.867 30.848 31.700 0.025 0.000 0.848 188 P HA 0.138 nan 4.420 nan 0.000 0.274 188 P C 0.319 177.539 177.300 -0.135 0.000 1.260 188 P CA -0.084 62.891 63.100 -0.208 0.000 0.793 188 P CB 1.125 32.623 31.700 -0.336 0.000 1.048 189 K N -0.703 119.617 120.400 -0.133 0.000 2.361 189 K HA 0.094 4.413 4.320 -0.000 0.000 0.196 189 K C 0.700 177.288 176.600 -0.021 0.000 1.039 189 K CA 0.418 56.661 56.287 -0.073 0.000 1.001 189 K CB -0.039 32.411 32.500 -0.084 0.000 0.795 189 K HN 0.386 nan 8.250 nan 0.000 0.495 190 V N -3.112 116.782 119.914 -0.034 0.000 3.046 190 V HA 0.499 4.619 4.120 -0.000 0.000 0.316 190 V C -0.791 175.382 176.094 0.132 0.000 1.104 190 V CA -1.436 60.913 62.300 0.081 0.000 1.006 190 V CB 0.918 32.764 31.823 0.039 0.000 1.058 190 V HN 0.013 nan 8.190 nan 0.000 0.440 191 W N 1.024 122.320 121.300 -0.006 0.000 2.126 191 W HA 0.622 5.281 4.660 -0.001 0.000 0.346 191 W C 0.774 177.309 176.519 0.028 0.000 1.279 191 W CA 0.451 57.820 57.345 0.040 0.000 1.259 191 W CB 0.585 30.078 29.460 0.055 0.000 1.133 191 W HN 0.752 nan 8.180 nan 0.000 0.592 192 S N 0.496 116.382 115.700 0.310 0.000 2.718 192 S HA 0.765 5.235 4.470 -0.000 0.000 0.300 192 S C -0.760 173.985 174.600 0.242 0.000 1.117 192 S CA -0.815 57.520 58.200 0.224 0.000 1.002 192 S CB 1.661 65.001 63.200 0.234 0.000 1.092 192 S HN 0.306 nan 8.310 nan 0.000 0.542 193 S N 0.795 116.572 115.700 0.129 0.000 2.564 193 S HA 0.519 4.989 4.470 -0.000 0.000 0.274 193 S C -1.514 173.012 174.600 -0.123 0.000 1.124 193 S CA -0.627 57.586 58.200 0.022 0.000 0.869 193 S CB 1.471 64.671 63.200 0.001 0.000 1.105 193 S HN 0.509 nan 8.310 nan 0.000 0.472 194 L N 3.172 124.163 121.223 -0.386 0.000 2.265 194 L HA 0.591 4.930 4.340 -0.000 0.000 0.288 194 L C -1.011 175.574 176.870 -0.476 0.000 1.058 194 L CA -0.039 54.492 54.840 -0.516 0.000 0.809 194 L CB 0.584 42.046 42.059 -0.996 0.000 1.179 194 L HN 0.476 nan 8.230 nan 0.000 0.429 195 V N 6.020 125.596 119.914 -0.565 0.000 2.483 195 V HA 0.554 4.674 4.120 -0.000 0.000 0.295 195 V C -0.065 175.616 176.094 -0.690 0.000 1.035 195 V CA -0.759 61.167 62.300 -0.623 0.000 0.896 195 V CB 1.714 33.081 31.823 -0.760 0.000 0.986 195 V HN 0.764 nan 8.190 nan 0.000 0.447 196 R N 4.524 124.790 120.500 -0.390 0.000 2.360 196 R HA 0.655 4.995 4.340 -0.000 0.000 0.318 196 R C -1.584 174.625 176.300 -0.152 0.000 0.950 196 R CA -0.561 55.385 56.100 -0.256 0.000 0.837 196 R CB 0.990 31.205 30.300 -0.141 0.000 1.165 196 R HN 0.712 nan 8.270 nan 0.000 0.458 197 L N 3.538 124.711 121.223 -0.083 0.000 2.309 197 L HA 0.490 4.830 4.340 -0.000 0.000 0.282 197 L C -0.317 176.572 176.870 0.031 0.000 1.036 197 L CA -0.811 54.035 54.840 0.010 0.000 0.806 197 L CB 2.213 44.323 42.059 0.085 0.000 1.220 197 L HN 0.640 nan 8.230 nan 0.000 0.429 198 T N 2.720 117.295 114.554 0.035 0.000 2.977 198 T HA 0.325 4.674 4.350 -0.000 0.000 0.346 198 T C -2.480 172.254 174.700 0.056 0.000 1.140 198 T CA -1.342 60.785 62.100 0.045 0.000 1.040 198 T CB 1.306 70.191 68.868 0.029 0.000 1.046 198 T HN 0.252 nan 8.240 nan 0.000 0.494 199 P HA 0.061 nan 4.420 nan 0.000 0.267 199 P C 1.199 178.536 177.300 0.061 0.000 1.200 199 P CA -0.042 63.106 63.100 0.080 0.000 0.772 199 P CB 0.520 32.282 31.700 0.103 0.000 0.855 200 T N -1.107 113.476 114.554 0.049 0.000 3.065 200 T HA 0.241 4.591 4.350 -0.000 0.000 0.252 200 T C 1.351 176.068 174.700 0.029 0.000 1.099 200 T CA 0.663 62.779 62.100 0.026 0.000 1.063 200 T CB -0.557 68.310 68.868 -0.002 0.000 0.948 200 T HN 0.613 nan 8.240 nan 0.000 0.506 201 G N 1.254 110.084 108.800 0.050 0.000 2.232 201 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.226 201 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.226 201 G C 0.381 175.317 174.900 0.060 0.000 0.996 201 G CA -0.191 44.942 45.100 0.055 0.000 0.626 201 G HN 1.168 nan 8.290 nan 0.000 0.509 202 A N 1.000 123.835 122.820 0.025 0.000 2.520 202 A HA 0.624 4.943 4.320 -0.000 0.000 0.245 202 A C 0.880 178.544 177.584 0.133 0.000 1.072 202 A CA 0.427 52.454 52.037 -0.017 0.000 0.761 202 A CB 0.146 18.986 19.000 -0.267 0.000 1.004 202 A HN 0.816 nan 8.150 nan 0.000 0.499 203 L N 0.971 122.291 121.223 0.161 0.000 2.569 203 L HA 0.293 4.632 4.340 -0.000 0.000 0.247 203 L C 0.679 177.782 176.870 0.389 0.000 1.135 203 L CA -0.979 54.018 54.840 0.261 0.000 0.812 203 L CB 0.268 42.424 42.059 0.163 0.000 1.431 203 L HN 0.743 nan 8.230 nan 0.000 0.499 204 D N 0.095 120.713 120.400 0.364 0.000 2.400 204 D HA -0.034 4.606 4.640 -0.000 0.000 0.238 204 D C -0.763 175.674 176.300 0.228 0.000 1.157 204 D CA 0.263 54.443 54.000 0.300 0.000 0.889 204 D CB 0.603 41.502 40.800 0.165 0.000 1.199 204 D HN 0.365 nan 8.370 nan 0.000 0.436 205 D N 2.823 123.307 120.400 0.141 0.000 2.432 205 D HA 0.265 4.904 4.640 -0.000 0.000 0.265 205 D C -2.069 174.306 176.300 0.126 0.000 1.160 205 D CA -2.015 52.045 54.000 0.100 0.000 0.911 205 D CB 1.451 42.265 40.800 0.023 0.000 1.052 205 D HN 0.080 nan 8.370 nan 0.000 0.508 206 P HA -0.035 nan 4.420 nan 0.000 0.216 206 P C 1.402 178.759 177.300 0.095 0.000 1.150 206 P CA 1.009 64.175 63.100 0.110 0.000 0.837 206 P CB 0.347 32.090 31.700 0.072 0.000 0.786 207 G N 0.034 108.872 108.800 0.063 0.000 2.421 207 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 207 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 207 G C 1.466 176.375 174.900 0.014 0.000 1.171 207 G CA 0.601 45.733 45.100 0.052 0.000 0.775 207 G HN 0.228 nan 8.290 nan 0.000 0.543 208 L N -0.388 120.795 121.223 -0.067 0.000 2.017 208 L HA 0.119 4.458 4.340 -0.000 0.000 0.208 208 L C 2.475 179.090 176.870 -0.426 0.000 1.073 208 L CA 1.659 56.344 54.840 -0.258 0.000 0.745 208 L CB -0.581 41.243 42.059 -0.393 0.000 0.894 208 L HN 0.191 nan 8.230 nan 0.000 0.432 209 F N -0.397 119.478 119.950 -0.125 0.000 2.325 209 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 209 F C 2.535 178.308 175.800 -0.046 0.000 1.090 209 F CA 0.839 58.767 58.000 -0.121 0.000 1.392 209 F CB -0.421 38.494 39.000 -0.141 0.000 1.053 209 F HN -0.001 nan 8.300 nan 0.000 0.521 210 R N -0.201 120.367 120.500 0.114 0.000 2.091 210 R HA -0.191 4.148 4.340 -0.000 0.000 0.238 210 R C 2.137 178.541 176.300 0.174 0.000 1.136 210 R CA 1.451 57.634 56.100 0.138 0.000 0.959 210 R CB -0.739 29.644 30.300 0.138 0.000 0.856 210 R HN 0.258 nan 8.270 nan 0.000 0.437 211 L N 0.449 121.732 121.223 0.100 0.000 2.027 211 L HA -0.127 4.212 4.340 -0.000 0.000 0.206 211 L C 2.073 178.879 176.870 -0.106 0.000 1.074 211 L CA 1.558 56.384 54.840 -0.022 0.000 0.745 211 L CB -0.359 41.641 42.059 -0.098 0.000 0.898 211 L HN -0.104 nan 8.230 nan 0.000 0.433 212 V N 0.001 119.760 119.914 -0.259 0.000 2.295 212 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 212 V C 2.651 178.743 176.094 -0.003 0.000 1.049 212 V CA 1.892 63.962 62.300 -0.384 0.000 1.024 212 V CB -0.727 30.727 31.823 -0.614 0.000 0.648 212 V HN 0.474 nan 8.190 nan 0.000 0.447 213 E N 0.294 120.529 120.200 0.059 0.000 2.118 213 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 213 E C 2.346 179.023 176.600 0.129 0.000 0.992 213 E CA 1.558 58.027 56.400 0.115 0.000 0.804 213 E CB -0.389 29.372 29.700 0.102 0.000 0.741 213 E HN 0.596 nan 8.360 nan 0.000 0.458 214 A N 1.584 124.476 122.820 0.120 0.000 1.898 214 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 214 A C 2.470 180.093 177.584 0.065 0.000 1.181 214 A CA 1.833 53.949 52.037 0.132 0.000 0.620 214 A CB -0.589 18.568 19.000 0.261 0.000 0.819 214 A HN 0.268 nan 8.150 nan 0.000 0.442 215 A N -1.053 121.773 122.820 0.010 0.000 1.892 215 A HA -0.104 4.215 4.320 -0.000 0.000 0.218 215 A C 1.713 179.167 177.584 -0.217 0.000 1.188 215 A CA 1.706 53.682 52.037 -0.101 0.000 0.631 215 A CB -0.730 18.236 19.000 -0.056 0.000 0.822 215 A HN 0.517 nan 8.150 nan 0.000 0.447 216 F N -0.419 119.543 119.950 0.020 0.000 2.693 216 F HA 0.258 4.784 4.527 -0.001 0.000 0.303 216 F C 2.114 177.924 175.800 0.017 0.000 1.097 216 F CA 0.262 58.273 58.000 0.017 0.000 1.330 216 F CB 0.055 39.042 39.000 -0.021 0.000 1.067 216 F HN 0.255 nan 8.300 nan 0.000 0.565 217 G N -0.134 108.751 108.800 0.142 0.000 2.920 217 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.208 217 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.208 217 G C 0.405 175.348 174.900 0.072 0.000 1.159 217 G CA 0.147 45.309 45.100 0.102 0.000 0.784 217 G HN 0.058 nan 8.290 nan 0.000 0.535 218 K N -0.161 120.275 120.400 0.060 0.000 2.723 218 K HA 0.404 4.724 4.320 -0.000 0.000 0.229 218 K C 0.833 177.457 176.600 0.040 0.000 1.022 218 K CA -0.487 55.825 56.287 0.042 0.000 1.045 218 K CB 1.354 33.870 32.500 0.028 0.000 1.227 218 K HN -0.066 nan 8.250 nan 0.000 0.516 219 R N 0.573 121.105 120.500 0.053 0.000 2.112 219 R HA -0.129 4.210 4.340 -0.000 0.000 0.242 219 R C 0.747 177.073 176.300 0.042 0.000 1.137 219 R CA 1.733 57.870 56.100 0.061 0.000 0.944 219 R CB 0.060 30.397 30.300 0.062 0.000 0.857 219 R HN 0.216 nan 8.270 nan 0.000 0.435 220 R N 0.090 120.608 120.500 0.029 0.000 2.480 220 R HA 0.107 4.447 4.340 -0.000 0.000 0.277 220 R C -0.595 175.711 176.300 0.010 0.000 1.008 220 R CA 0.113 56.225 56.100 0.020 0.000 1.090 220 R CB 0.492 30.803 30.300 0.019 0.000 1.234 220 R HN -0.127 nan 8.270 nan 0.000 0.549 221 K N 0.451 120.853 120.400 0.004 0.000 2.208 221 K HA 0.240 4.559 4.320 -0.000 0.000 0.247 221 K C 0.182 176.768 176.600 -0.023 0.000 0.953 221 K CA -0.560 55.723 56.287 -0.007 0.000 0.837 221 K CB 1.385 33.883 32.500 -0.003 0.000 1.131 221 K HN 0.032 nan 8.250 nan 0.000 0.431 222 T N -1.044 113.494 114.554 -0.027 0.000 2.795 222 T HA 0.011 4.360 4.350 -0.000 0.000 0.314 222 T C 1.447 176.111 174.700 -0.060 0.000 1.069 222 T CA -0.542 61.532 62.100 -0.043 0.000 1.071 222 T CB 0.416 69.262 68.868 -0.037 0.000 0.988 222 T HN 0.376 nan 8.240 nan 0.000 0.543 223 L N 1.432 122.603 121.223 -0.086 0.000 2.012 223 L HA -0.011 4.328 4.340 -0.000 0.000 0.210 223 L C 2.320 179.142 176.870 -0.080 0.000 1.073 223 L CA 1.719 56.496 54.840 -0.106 0.000 0.748 223 L CB -1.462 40.512 42.059 -0.141 0.000 0.891 223 L HN 0.802 nan 8.230 nan 0.000 0.431 224 L N 0.125 121.308 121.223 -0.067 0.000 1.990 224 L HA -0.272 4.067 4.340 -0.000 0.000 0.213 224 L C 2.215 179.072 176.870 -0.022 0.000 1.072 224 L CA 2.086 56.899 54.840 -0.045 0.000 0.755 224 L CB -1.094 40.943 42.059 -0.037 0.000 0.889 224 L HN 0.426 nan 8.230 nan 0.000 0.432 225 N N -0.274 118.415 118.700 -0.019 0.000 2.331 225 N HA -0.040 4.700 4.740 -0.000 0.000 0.180 225 N C 1.771 177.284 175.510 0.006 0.000 1.019 225 N CA 1.214 54.262 53.050 -0.003 0.000 0.881 225 N CB -0.272 38.213 38.487 -0.004 0.000 0.972 225 N HN 0.551 nan 8.380 nan 0.000 0.435 226 A N 1.400 124.216 122.820 -0.008 0.000 1.898 226 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 226 A C 2.337 179.943 177.584 0.035 0.000 1.181 226 A CA 0.795 52.834 52.037 0.004 0.000 0.620 226 A CB -0.615 18.368 19.000 -0.028 0.000 0.819 226 A HN 0.162 nan 8.150 nan 0.000 0.442 227 L N -0.909 120.324 121.223 0.017 0.000 2.093 227 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 227 L C 3.077 180.059 176.870 0.186 0.000 1.085 227 L CA 0.951 55.831 54.840 0.068 0.000 0.755 227 L CB -0.554 41.442 42.059 -0.104 0.000 0.904 227 L HN 0.446 nan 8.230 nan 0.000 0.435 228 A N 0.158 123.039 122.820 0.101 0.000 1.930 228 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 228 A C 2.525 180.156 177.584 0.078 0.000 1.175 228 A CA 1.592 53.684 52.037 0.093 0.000 0.627 228 A CB -0.585 18.445 19.000 0.049 0.000 0.815 228 A HN 0.387 nan 8.150 nan 0.000 0.443 229 A N -0.238 122.621 122.820 0.065 0.000 1.972 229 A HA 0.204 4.524 4.320 -0.000 0.000 0.219 229 A C 2.319 179.939 177.584 0.061 0.000 1.169 229 A CA 1.795 53.863 52.037 0.051 0.000 0.635 229 A CB -0.760 18.264 19.000 0.041 0.000 0.810 229 A HN 1.068 nan 8.150 nan 0.000 0.446 230 A N -1.987 120.895 122.820 0.104 0.000 2.206 230 A HA 0.397 4.717 4.320 -0.000 0.000 0.211 230 A C 1.728 179.334 177.584 0.038 0.000 1.158 230 A CA 1.309 53.411 52.037 0.108 0.000 0.761 230 A CB -0.756 18.369 19.000 0.208 0.000 0.801 230 A HN 1.867 nan 8.150 nan 0.000 0.473 231 G N -2.726 106.099 108.800 0.041 0.000 2.148 231 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.203 231 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.203 231 G C -0.097 174.741 174.900 -0.102 0.000 0.993 231 G CA -0.059 45.014 45.100 -0.044 0.000 0.661 231 G HN 0.368 nan 8.290 nan 0.000 0.518 232 Y N 0.830 121.132 120.300 0.004 0.000 2.336 232 Y HA 0.452 5.002 4.550 -0.000 0.000 0.331 232 Y C -1.646 174.254 175.900 0.000 0.000 1.211 232 Y CA -1.711 56.391 58.100 0.003 0.000 1.346 232 Y CB 0.750 39.212 38.460 0.004 0.000 1.271 232 Y HN -0.014 nan 8.280 nan 0.000 0.538 233 P HA 0.051 nan 4.420 nan 0.000 0.270 233 P C 0.307 177.654 177.300 0.078 0.000 1.242 233 P CA -0.126 63.023 63.100 0.081 0.000 0.768 233 P CB 0.821 32.556 31.700 0.060 0.000 0.820 234 K N 3.581 124.014 120.400 0.055 0.000 2.032 234 K HA -0.214 4.105 4.320 -0.000 0.000 0.209 234 K C 1.787 178.401 176.600 0.023 0.000 1.048 234 K CA 1.748 58.058 56.287 0.038 0.000 0.927 234 K CB -0.378 32.138 32.500 0.027 0.000 0.712 234 K HN 0.437 nan 8.250 nan 0.000 0.441 235 A N 1.475 124.307 122.820 0.019 0.000 1.902 235 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 235 A C 2.090 179.681 177.584 0.011 0.000 1.181 235 A CA 1.206 53.250 52.037 0.011 0.000 0.623 235 A CB -0.434 18.572 19.000 0.010 0.000 0.818 235 A HN 0.203 nan 8.150 nan 0.000 0.443 236 R N -0.382 120.131 120.500 0.021 0.000 2.081 236 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 236 R C 2.162 178.469 176.300 0.011 0.000 1.131 236 R CA 1.492 57.605 56.100 0.022 0.000 0.960 236 R CB -1.169 29.156 30.300 0.040 0.000 0.856 236 R HN 0.441 nan 8.270 nan 0.000 0.436 237 V N 0.858 120.780 119.914 0.013 0.000 2.295 237 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 237 V C 2.377 178.452 176.094 -0.031 0.000 1.049 237 V CA 1.823 64.112 62.300 -0.019 0.000 1.024 237 V CB -0.492 31.317 31.823 -0.024 0.000 0.648 237 V HN 0.371 nan 8.190 nan 0.000 0.447 238 E N -0.052 120.137 120.200 -0.019 0.000 2.097 238 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 238 E C 2.266 178.851 176.600 -0.025 0.000 1.000 238 E CA 1.828 58.213 56.400 -0.024 0.000 0.804 238 E CB -0.064 29.627 29.700 -0.015 0.000 0.740 238 E HN 0.687 nan 8.360 nan 0.000 0.454 239 E N -0.314 119.876 120.200 -0.017 0.000 2.072 239 E HA -0.189 4.160 4.350 -0.000 0.000 0.191 239 E C 2.026 178.612 176.600 -0.023 0.000 0.985 239 E CA 0.831 57.221 56.400 -0.016 0.000 0.801 239 E CB -0.115 29.580 29.700 -0.008 0.000 0.750 239 E HN 0.303 nan 8.360 nan 0.000 0.452 240 A N 1.225 124.029 122.820 -0.027 0.000 1.902 240 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 240 A C 2.197 179.751 177.584 -0.051 0.000 1.181 240 A CA 1.006 53.022 52.037 -0.036 0.000 0.623 240 A CB -0.629 18.349 19.000 -0.038 0.000 0.818 240 A HN 0.119 nan 8.150 nan 0.000 0.443 241 L N -1.089 120.097 121.223 -0.060 0.000 2.017 241 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 241 L C 2.817 179.653 176.870 -0.057 0.000 1.073 241 L CA 1.846 56.643 54.840 -0.072 0.000 0.745 241 L CB -0.577 41.436 42.059 -0.076 0.000 0.894 241 L HN 0.476 nan 8.230 nan 0.000 0.432 242 R N 0.492 120.966 120.500 -0.043 0.000 2.097 242 R HA -0.234 4.105 4.340 -0.000 0.000 0.236 242 R C 2.315 178.595 176.300 -0.033 0.000 1.135 242 R CA 1.923 58.002 56.100 -0.035 0.000 0.934 242 R CB -0.396 29.889 30.300 -0.027 0.000 0.846 242 R HN 0.348 nan 8.270 nan 0.000 0.431 243 A N 0.788 123.590 122.820 -0.030 0.000 1.978 243 A HA -0.123 4.196 4.320 -0.000 0.000 0.220 243 A C 2.090 179.655 177.584 -0.031 0.000 1.170 243 A CA 1.281 53.302 52.037 -0.027 0.000 0.636 243 A CB -0.372 18.614 19.000 -0.022 0.000 0.810 243 A HN 0.404 nan 8.150 nan 0.000 0.448 244 L N -1.260 119.939 121.223 -0.041 0.000 2.591 244 L HA 0.210 4.550 4.340 -0.000 0.000 0.228 244 L C 1.585 178.425 176.870 -0.049 0.000 1.133 244 L CA 0.439 55.250 54.840 -0.048 0.000 0.880 244 L CB -0.139 41.882 42.059 -0.063 0.000 1.033 244 L HN 0.564 nan 8.230 nan 0.000 0.450 245 G N 0.692 109.465 108.800 -0.045 0.000 2.160 245 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.251 245 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.251 245 G C 0.155 175.024 174.900 -0.051 0.000 1.008 245 G CA -0.075 44.999 45.100 -0.042 0.000 0.724 245 G HN 0.241 nan 8.290 nan 0.000 0.514 246 L N 0.823 122.008 121.223 -0.063 0.000 2.350 246 L HA 0.427 4.767 4.340 -0.000 0.000 0.275 246 L C -1.526 175.305 176.870 -0.064 0.000 1.099 246 L CA -2.144 52.651 54.840 -0.075 0.000 0.808 246 L CB 0.955 42.952 42.059 -0.103 0.000 1.149 246 L HN -0.073 nan 8.230 nan 0.000 0.442 247 P HA 0.108 nan 4.420 nan 0.000 0.271 247 P C -2.055 175.213 177.300 -0.053 0.000 1.218 247 P CA -1.252 61.818 63.100 -0.051 0.000 0.780 247 P CB 0.093 31.765 31.700 -0.047 0.000 0.901 248 P HA -0.095 nan 4.420 nan 0.000 0.218 248 P C 0.638 177.912 177.300 -0.044 0.000 1.149 248 P CA 1.488 64.563 63.100 -0.042 0.000 0.817 248 P CB 0.291 31.973 31.700 -0.032 0.000 0.785 249 R N -0.326 120.149 120.500 -0.042 0.000 2.426 249 R HA 0.222 4.561 4.340 -0.000 0.000 0.263 249 R C 0.437 176.707 176.300 -0.049 0.000 0.961 249 R CA -0.429 55.647 56.100 -0.040 0.000 1.086 249 R CB 0.042 30.324 30.300 -0.030 0.000 1.186 249 R HN 0.051 nan 8.270 nan 0.000 0.537 250 V N 2.046 121.922 119.914 -0.063 0.000 2.788 250 V HA -0.063 4.057 4.120 -0.000 0.000 0.307 250 V C 0.419 176.462 176.094 -0.085 0.000 1.069 250 V CA 0.529 62.783 62.300 -0.077 0.000 1.173 250 V CB 0.353 32.115 31.823 -0.102 0.000 0.925 250 V HN 0.297 nan 8.190 nan 0.000 0.492 251 R N 4.474 124.928 120.500 -0.076 0.000 2.573 251 R HA 0.572 4.912 4.340 -0.000 0.000 0.272 251 R C 1.283 177.513 176.300 -0.116 0.000 1.009 251 R CA -0.119 55.932 56.100 -0.081 0.000 1.059 251 R CB 1.110 31.389 30.300 -0.036 0.000 1.112 251 R HN 0.843 nan 8.270 nan 0.000 0.517 252 A N 1.974 124.671 122.820 -0.204 0.000 1.948 252 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 252 A C 1.703 179.284 177.584 -0.005 0.000 1.177 252 A CA 1.822 53.659 52.037 -0.333 0.000 0.636 252 A CB -0.458 17.883 19.000 -1.097 0.000 0.815 252 A HN 0.869 nan 8.150 nan 0.000 0.449 253 E N 0.335 120.625 120.200 0.150 0.000 2.409 253 E HA -0.178 4.171 4.350 -0.000 0.000 0.198 253 E C 1.091 177.835 176.600 0.240 0.000 1.024 253 E CA 1.235 57.934 56.400 0.497 0.000 0.861 253 E CB -0.402 29.543 29.700 0.410 0.000 0.788 253 E HN 0.799 nan 8.360 nan 0.000 0.521 254 E N 0.267 120.519 120.200 0.086 0.000 2.442 254 E HA 0.092 4.441 4.350 -0.000 0.000 0.195 254 E C -0.188 176.387 176.600 -0.041 0.000 1.030 254 E CA -0.149 56.240 56.400 -0.018 0.000 0.869 254 E CB 0.259 29.928 29.700 -0.050 0.000 0.857 254 E HN 0.103 nan 8.360 nan 0.000 0.505 255 L N 2.566 123.789 121.223 0.001 0.000 2.275 255 L HA 0.130 4.470 4.340 -0.000 0.000 0.288 255 L C 0.148 177.144 176.870 0.211 0.000 1.046 255 L CA -0.470 54.303 54.840 -0.111 0.000 0.805 255 L CB 0.905 42.528 42.059 -0.727 0.000 1.193 255 L HN -0.017 nan 8.230 nan 0.000 0.426 256 D N 1.680 122.159 120.400 0.130 0.000 2.478 256 D HA 0.091 4.731 4.640 -0.000 0.000 0.269 256 D C 1.076 177.578 176.300 0.337 0.000 1.232 256 D CA -0.607 53.552 54.000 0.265 0.000 1.059 256 D CB 0.444 41.315 40.800 0.119 0.000 1.104 256 D HN 0.261 nan 8.370 nan 0.000 0.566 257 L N -0.377 121.027 121.223 0.302 0.000 2.012 257 L HA -0.152 4.187 4.340 -0.000 0.000 0.210 257 L C 2.095 179.075 176.870 0.184 0.000 1.073 257 L CA 2.103 57.098 54.840 0.257 0.000 0.748 257 L CB -1.081 41.092 42.059 0.189 0.000 0.891 257 L HN 0.625 nan 8.230 nan 0.000 0.431 258 E N -0.232 120.039 120.200 0.118 0.000 2.077 258 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 258 E C 2.095 178.717 176.600 0.037 0.000 0.989 258 E CA 1.589 58.029 56.400 0.067 0.000 0.800 258 E CB -0.427 29.298 29.700 0.041 0.000 0.746 258 E HN 0.554 nan 8.360 nan 0.000 0.452 259 A N -0.347 122.477 122.820 0.006 0.000 1.877 259 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 259 A C 2.121 179.622 177.584 -0.138 0.000 1.186 259 A CA 1.473 53.452 52.037 -0.097 0.000 0.620 259 A CB -0.995 17.900 19.000 -0.175 0.000 0.822 259 A HN 0.354 nan 8.150 nan 0.000 0.443 260 F N 0.114 120.052 119.950 -0.019 0.000 2.126 260 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 260 F C 2.569 178.321 175.800 -0.081 0.000 1.096 260 F CA 1.857 59.820 58.000 -0.063 0.000 1.255 260 F CB -0.360 38.594 39.000 -0.078 0.000 0.997 260 F HN 0.139 nan 8.300 nan 0.000 0.479 261 R N -0.208 120.362 120.500 0.116 0.000 2.081 261 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 261 R C 2.236 178.551 176.300 0.024 0.000 1.131 261 R CA 1.404 57.536 56.100 0.052 0.000 0.960 261 R CB -0.381 29.951 30.300 0.053 0.000 0.856 261 R HN 0.259 nan 8.270 nan 0.000 0.436 262 R N 0.278 120.782 120.500 0.007 0.000 2.092 262 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 262 R C 2.226 178.510 176.300 -0.028 0.000 1.119 262 R CA 0.868 56.960 56.100 -0.013 0.000 0.970 262 R CB -0.398 29.886 30.300 -0.026 0.000 0.864 262 R HN 0.103 nan 8.270 nan 0.000 0.440 263 L N 1.336 122.530 121.223 -0.048 0.000 2.017 263 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 263 L C 2.390 179.240 176.870 -0.034 0.000 1.073 263 L CA 1.761 56.561 54.840 -0.066 0.000 0.745 263 L CB -0.523 41.459 42.059 -0.127 0.000 0.894 263 L HN 0.012 nan 8.230 nan 0.000 0.432 264 R N 0.284 120.781 120.500 -0.006 0.000 2.083 264 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 264 R C 2.114 178.422 176.300 0.013 0.000 1.137 264 R CA 2.179 58.282 56.100 0.005 0.000 0.951 264 R CB -0.436 29.868 30.300 0.007 0.000 0.851 264 R HN 0.588 nan 8.270 nan 0.000 0.434 265 E N -1.176 119.030 120.200 0.009 0.000 2.077 265 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 265 E C 1.895 178.500 176.600 0.008 0.000 0.989 265 E CA 1.180 57.587 56.400 0.012 0.000 0.800 265 E CB -0.323 29.383 29.700 0.010 0.000 0.746 265 E HN 0.577 nan 8.360 nan 0.000 0.452 266 G N 1.098 109.896 108.800 -0.003 0.000 2.418 266 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.217 266 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.217 266 G C 1.550 176.452 174.900 0.004 0.000 1.158 266 G CA 0.388 45.484 45.100 -0.006 0.000 0.771 266 G HN 0.098 nan 8.290 nan 0.000 0.545 267 L N 0.140 121.368 121.223 0.009 0.000 2.141 267 L HA 0.087 4.426 4.340 -0.000 0.000 0.209 267 L C 1.607 178.509 176.870 0.052 0.000 1.094 267 L CA 0.557 55.417 54.840 0.035 0.000 0.763 267 L CB -0.238 41.852 42.059 0.051 0.000 0.908 267 L HN 0.333 nan 8.230 nan 0.000 0.437 268 E N 0.000 120.227 120.200 0.044 0.000 2.725 268 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 268 E CA 0.000 56.425 56.400 0.042 0.000 0.976 268 E CB 0.000 29.726 29.700 0.042 0.000 0.812 268 E HN 0.000 nan 8.360 nan 0.000 0.440