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 1gz5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SRLVVVSNRI APPDEHAASA GGLAVGILGA LKAAGGLWFG WSGETGNEDQ DATA SEQUENCE PLKKVKKGNI TWASFNLSEQ DLDEYYNQFS NAVLWPAFHY RLDLVQFQRP DATA SEQUENCE AWDGYLRVNA LLADKLLPLL QDDDIIWIHD YHLLPFAHEL RKRGVNNRIG DATA SEQUENCE FFLHIPFPTP EIFNALPTYD TLLEQLCDYD LLGFQTENDR LAFLDCLSNL DATA SEQUENCE TRVTTRSAKS HTAWGKAFRT EVYPIGIEPK EIAKQAAGPL PPKLAQLKAE DATA SEQUENCE LKNVQNIFSV ERLDYSKGLP ERFLAYEALL EKYPQHHGKI RYTQIAPTSR DATA SEQUENCE GDVQAYQDIR HQLENEAGRI NGKYGQLGWT PLYYLNQHFD RKLLXKIFRY DATA SEQUENCE SDVGLVTPLR DGXNLVAKEY VAAQDPANPG VLVLSQFAGA ANELTSALIV DATA SEQUENCE NPYDRDEVAA ALDRALTXSL AERISRHAEX LDVIVKNDIN HWQECFISDL DATA SEQUENCE KQIVPR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.613 174.600 0.021 0.000 1.055 1 S CA 0.000 58.208 58.200 0.014 0.000 1.107 1 S CB 0.000 63.208 63.200 0.014 0.000 0.593 2 R N 1.799 122.315 120.500 0.026 0.000 2.537 2 R HA 0.135 4.477 4.340 0.004 0.000 0.281 2 R C -0.807 175.521 176.300 0.047 0.000 0.988 2 R CA 0.122 56.242 56.100 0.033 0.000 1.077 2 R CB 0.057 30.377 30.300 0.033 0.000 0.932 2 R HN 0.366 nan 8.270 nan 0.000 0.409 3 L N 5.782 127.036 121.223 0.051 0.000 2.276 3 L HA 0.278 4.620 4.340 0.004 0.000 0.286 3 L C -1.094 175.827 176.870 0.086 0.000 1.061 3 L CA -0.115 54.773 54.840 0.081 0.000 0.807 3 L CB 1.696 43.806 42.059 0.086 0.000 1.177 3 L HN 0.320 nan 8.230 nan 0.000 0.429 4 V N 6.368 126.359 119.914 0.128 0.000 2.357 4 V HA 0.447 4.569 4.120 0.004 0.000 0.284 4 V C -0.208 176.001 176.094 0.192 0.000 1.018 4 V CA -0.648 61.738 62.300 0.143 0.000 0.841 4 V CB 1.549 33.458 31.823 0.142 0.000 0.991 4 V HN 0.548 nan 8.190 nan 0.000 0.437 5 V N 5.800 125.790 119.914 0.127 0.000 2.483 5 V HA 0.611 4.733 4.120 0.004 0.000 0.295 5 V C -0.180 176.060 176.094 0.244 0.000 1.035 5 V CA -0.545 61.797 62.300 0.070 0.000 0.896 5 V CB 2.012 33.605 31.823 -0.383 0.000 0.986 5 V HN 0.676 nan 8.190 nan 0.000 0.447 6 V N 4.519 124.619 119.914 0.311 0.000 2.588 6 V HA 0.990 5.113 4.120 0.004 0.000 0.304 6 V C -0.403 175.890 176.094 0.332 0.000 1.042 6 V CA 0.176 62.716 62.300 0.400 0.000 0.877 6 V CB 2.015 34.090 31.823 0.420 0.000 0.996 6 V HN 1.111 nan 8.190 nan 0.000 0.425 7 S N 4.018 119.925 115.700 0.344 0.000 2.596 7 S HA 0.429 4.901 4.470 0.004 0.000 0.270 7 S C 0.405 175.087 174.600 0.137 0.000 1.155 7 S CA -0.249 58.096 58.200 0.242 0.000 0.827 7 S CB 1.603 64.950 63.200 0.245 0.000 1.130 7 S HN 0.865 nan 8.310 nan 0.000 0.467 8 N N 0.453 119.158 118.700 0.009 0.000 2.092 8 N HA -0.056 4.687 4.740 0.004 0.000 0.189 8 N C 0.490 175.966 175.510 -0.055 0.000 1.040 8 N CA 0.772 53.790 53.050 -0.052 0.000 0.845 8 N CB -0.076 38.137 38.487 -0.458 0.000 1.017 8 N HN 0.551 nan 8.380 nan 0.000 0.426 9 R N 1.302 121.738 120.500 -0.108 0.000 2.438 9 R HA 0.290 4.633 4.340 0.004 0.000 0.287 9 R C -0.147 176.050 176.300 -0.171 0.000 1.077 9 R CA -0.125 55.899 56.100 -0.127 0.000 1.034 9 R CB 0.216 30.476 30.300 -0.067 0.000 0.993 9 R HN 0.344 nan 8.270 nan 0.000 0.459 10 I N -0.091 120.236 120.570 -0.405 0.000 2.846 10 I HA 0.753 4.925 4.170 0.004 0.000 0.307 10 I C -0.744 175.045 176.117 -0.546 0.000 1.053 10 I CA -1.475 59.348 61.300 -0.795 0.000 1.050 10 I CB 2.475 39.773 38.000 -1.169 0.000 1.239 10 I HN 0.636 nan 8.210 nan 0.000 0.439 11 A N 4.920 127.417 122.820 -0.538 0.000 2.276 11 A HA 0.664 4.987 4.320 0.004 0.000 0.300 11 A C -2.424 174.983 177.584 -0.295 0.000 1.235 11 A CA -1.597 50.339 52.037 -0.168 0.000 0.867 11 A CB -0.354 18.765 19.000 0.198 0.000 1.137 11 A HN 0.618 nan 8.150 nan 0.000 0.527 12 P HA 0.161 nan 4.420 nan 0.000 0.271 12 P C -2.187 174.719 177.300 -0.657 0.000 1.218 12 P CA -1.181 61.559 63.100 -0.601 0.000 0.780 12 P CB 0.436 31.857 31.700 -0.466 0.000 0.901 13 P HA -0.131 nan 4.420 nan 0.000 0.216 13 P C 0.548 177.584 177.300 -0.440 0.000 1.150 13 P CA 1.386 63.939 63.100 -0.912 0.000 0.837 13 P CB -0.095 30.960 31.700 -1.076 0.000 0.786 14 D N 0.566 120.730 120.400 -0.394 0.000 2.348 14 D HA -0.074 4.568 4.640 0.004 0.000 0.259 14 D C 0.763 176.924 176.300 -0.232 0.000 1.296 14 D CA 0.194 54.028 54.000 -0.275 0.000 0.931 14 D CB 0.423 41.048 40.800 -0.291 0.000 1.067 14 D HN 0.143 nan 8.370 nan 0.000 0.503 15 E N 2.295 122.414 120.200 -0.134 0.000 2.158 15 E HA -0.171 4.181 4.350 0.004 0.000 0.191 15 E C 1.538 178.143 176.600 0.009 0.000 0.982 15 E CA 0.351 56.715 56.400 -0.061 0.000 0.823 15 E CB 0.030 29.729 29.700 -0.001 0.000 0.766 15 E HN 0.705 nan 8.360 nan 0.000 0.468 16 H N -1.145 117.885 119.070 -0.066 0.000 2.543 16 H HA 0.233 4.792 4.556 0.004 0.000 0.269 16 H C 0.892 176.168 175.328 -0.087 0.000 1.005 16 H CA 0.505 56.526 56.048 -0.044 0.000 1.146 16 H CB 0.283 30.027 29.762 -0.032 0.000 1.353 16 H HN 0.012 nan 8.280 nan 0.000 0.595 17 A N 0.814 123.506 122.820 -0.214 0.000 2.302 17 A HA 0.464 4.787 4.320 0.004 0.000 0.219 17 A C 1.217 178.666 177.584 -0.226 0.000 1.243 17 A CA 0.240 52.120 52.037 -0.262 0.000 0.856 17 A CB -0.490 18.323 19.000 -0.312 0.000 0.893 17 A HN 0.550 nan 8.150 nan 0.000 0.491 18 A N -0.377 122.366 122.820 -0.129 0.000 2.386 18 A HA 0.549 4.872 4.320 0.004 0.000 0.248 18 A C 0.533 177.993 177.584 -0.205 0.000 1.082 18 A CA 0.109 52.080 52.037 -0.109 0.000 0.789 18 A CB 0.282 19.294 19.000 0.020 0.000 1.025 18 A HN 0.324 nan 8.150 nan 0.000 0.490 19 S N -0.373 115.229 115.700 -0.164 0.000 2.578 19 S HA 0.637 5.110 4.470 0.004 0.000 0.301 19 S C 0.303 174.930 174.600 0.045 0.000 1.091 19 S CA -0.041 58.053 58.200 -0.176 0.000 1.032 19 S CB 1.098 64.198 63.200 -0.166 0.000 1.064 19 S HN 1.517 nan 8.310 nan 0.000 0.508 20 A N 1.803 124.719 122.820 0.160 0.000 2.483 20 A HA 0.601 4.923 4.320 0.004 0.000 0.238 20 A C 0.722 178.372 177.584 0.109 0.000 1.070 20 A CA 0.491 52.642 52.037 0.191 0.000 0.770 20 A CB -0.661 18.460 19.000 0.201 0.000 1.008 20 A HN 1.618 nan 8.150 nan 0.000 0.497 21 G N -0.057 108.815 108.800 0.119 0.000 2.326 21 G HA2 0.472 4.434 3.960 0.004 0.000 0.299 21 G HA3 0.472 4.434 3.960 0.004 0.000 0.299 21 G C 0.374 175.346 174.900 0.121 0.000 1.643 21 G CA 0.020 45.189 45.100 0.114 0.000 0.916 21 G HN 1.467 nan 8.290 nan 0.000 0.700 22 G N 0.411 109.299 108.800 0.147 0.000 2.430 22 G HA2 0.165 4.127 3.960 0.004 0.000 0.216 22 G HA3 0.165 4.127 3.960 0.004 0.000 0.216 22 G C 1.849 176.807 174.900 0.097 0.000 1.146 22 G CA 1.296 46.477 45.100 0.134 0.000 0.793 22 G HN 1.221 nan 8.290 nan 0.000 0.537 23 L N 0.864 122.138 121.223 0.084 0.000 1.989 23 L HA -0.029 4.313 4.340 0.004 0.000 0.211 23 L C 3.071 179.920 176.870 -0.036 0.000 1.071 23 L CA 2.184 56.981 54.840 -0.072 0.000 0.749 23 L CB -0.289 41.610 42.059 -0.266 0.000 0.890 23 L HN 0.227 nan 8.230 nan 0.000 0.431 24 A N -0.840 122.020 122.820 0.066 0.000 1.933 24 A HA -0.137 4.186 4.320 0.004 0.000 0.218 24 A C 2.208 179.898 177.584 0.177 0.000 1.175 24 A CA 1.830 53.994 52.037 0.212 0.000 0.628 24 A CB -1.026 18.066 19.000 0.154 0.000 0.814 24 A HN 0.369 nan 8.150 nan 0.000 0.444 25 V N -0.061 119.909 119.914 0.093 0.000 2.295 25 V HA -0.194 3.929 4.120 0.004 0.000 0.246 25 V C 2.820 178.907 176.094 -0.012 0.000 1.049 25 V CA 1.998 64.337 62.300 0.066 0.000 1.024 25 V CB -1.503 30.360 31.823 0.067 0.000 0.648 25 V HN 0.606 nan 8.190 nan 0.000 0.447 26 G N 0.052 108.797 108.800 -0.091 0.000 2.480 26 G HA2 -0.244 3.719 3.960 0.004 0.000 0.216 26 G HA3 -0.244 3.719 3.960 0.004 0.000 0.216 26 G C 1.570 176.304 174.900 -0.276 0.000 1.200 26 G CA 1.225 46.169 45.100 -0.260 0.000 0.782 26 G HN 0.475 nan 8.290 nan 0.000 0.554 27 I N 0.208 120.578 120.570 -0.333 0.000 2.264 27 I HA -0.154 4.018 4.170 0.004 0.000 0.248 27 I C 2.612 178.400 176.117 -0.548 0.000 1.111 27 I CA 0.639 61.579 61.300 -0.600 0.000 1.382 27 I CB -0.233 37.145 38.000 -1.038 0.000 1.060 27 I HN 0.170 nan 8.210 nan 0.000 0.418 28 L N 1.213 122.285 121.223 -0.252 0.000 2.017 28 L HA -0.066 4.276 4.340 0.004 0.000 0.208 28 L C 2.404 179.258 176.870 -0.028 0.000 1.073 28 L CA 2.216 57.048 54.840 -0.013 0.000 0.745 28 L CB -1.280 40.936 42.059 0.261 0.000 0.894 28 L HN 0.191 nan 8.230 nan 0.000 0.432 29 G N -0.788 107.998 108.800 -0.024 0.000 2.529 29 G HA2 -0.367 3.595 3.960 0.004 0.000 0.219 29 G HA3 -0.367 3.595 3.960 0.004 0.000 0.219 29 G C 1.605 176.508 174.900 0.006 0.000 1.177 29 G CA 1.264 46.363 45.100 -0.001 0.000 0.773 29 G HN 0.672 nan 8.290 nan 0.000 0.573 30 A N 0.391 123.206 122.820 -0.009 0.000 1.858 30 A HA 0.071 4.393 4.320 0.004 0.000 0.216 30 A C 2.501 180.073 177.584 -0.020 0.000 1.190 30 A CA 1.524 53.598 52.037 0.061 0.000 0.617 30 A CB -0.546 18.534 19.000 0.134 0.000 0.827 30 A HN 0.358 nan 8.150 nan 0.000 0.443 31 L N -0.843 120.290 121.223 -0.149 0.000 2.083 31 L HA -0.194 4.149 4.340 0.004 0.000 0.209 31 L C 2.611 179.440 176.870 -0.069 0.000 1.083 31 L CA 1.621 56.363 54.840 -0.163 0.000 0.752 31 L CB -0.289 41.580 42.059 -0.315 0.000 0.899 31 L HN 0.369 nan 8.230 nan 0.000 0.433 32 K N -0.546 119.839 120.400 -0.026 0.000 2.147 32 K HA -0.141 4.182 4.320 0.004 0.000 0.205 32 K C 2.114 178.730 176.600 0.027 0.000 1.049 32 K CA 1.214 57.514 56.287 0.020 0.000 0.936 32 K CB -0.092 32.439 32.500 0.051 0.000 0.722 32 K HN 0.320 nan 8.250 nan 0.000 0.446 33 A N 0.858 123.697 122.820 0.032 0.000 1.898 33 A HA 0.018 4.340 4.320 0.004 0.000 0.214 33 A C 2.191 179.798 177.584 0.038 0.000 1.183 33 A CA 1.525 53.590 52.037 0.046 0.000 0.622 33 A CB -0.343 18.700 19.000 0.071 0.000 0.824 33 A HN 0.317 nan 8.150 nan 0.000 0.444 34 A N -1.244 121.593 122.820 0.029 0.000 1.844 34 A HA 0.479 4.802 4.320 0.004 0.000 0.212 34 A C 1.491 179.081 177.584 0.010 0.000 1.221 34 A CA 1.507 53.559 52.037 0.025 0.000 0.607 34 A CB -0.922 18.100 19.000 0.037 0.000 0.878 34 A HN 2.153 nan 8.150 nan 0.000 0.451 35 G N -3.472 105.321 108.800 -0.012 0.000 2.587 35 G HA2 0.534 4.496 3.960 0.004 0.000 0.686 35 G HA3 0.534 4.496 3.960 0.004 0.000 0.686 35 G C 0.152 175.031 174.900 -0.035 0.000 1.236 35 G CA -0.151 44.937 45.100 -0.020 0.000 0.820 35 G HN 2.353 nan 8.290 nan 0.000 0.645 36 G N -0.796 107.974 108.800 -0.050 0.000 2.362 36 G HA2 0.524 4.487 3.960 0.004 0.000 0.288 36 G HA3 0.524 4.487 3.960 0.004 0.000 0.288 36 G C -1.460 173.401 174.900 -0.064 0.000 1.305 36 G CA -0.169 44.906 45.100 -0.042 0.000 0.910 36 G HN 1.727 nan 8.290 nan 0.000 0.518 37 L N 0.136 121.349 121.223 -0.016 0.000 2.313 37 L HA 0.678 5.021 4.340 0.004 0.000 0.283 37 L C -1.188 175.735 176.870 0.089 0.000 1.013 37 L CA -0.829 54.030 54.840 0.033 0.000 0.816 37 L CB 1.432 43.545 42.059 0.092 0.000 1.236 37 L HN 0.707 nan 8.230 nan 0.000 0.419 38 W N 6.776 127.964 121.300 -0.186 0.000 2.318 38 W HA 0.315 4.977 4.660 0.004 0.000 0.315 38 W C -1.504 175.043 176.519 0.045 0.000 1.033 38 W CA -1.514 55.738 57.345 -0.154 0.000 1.275 38 W CB 1.197 30.389 29.460 -0.447 0.000 1.250 38 W HN 0.333 nan 8.180 nan 0.000 0.421 39 F N 5.553 125.723 119.950 0.367 0.000 2.427 39 F HA 0.771 5.300 4.527 0.004 0.000 0.346 39 F C 0.265 176.200 175.800 0.225 0.000 1.120 39 F CA 0.132 58.278 58.000 0.244 0.000 1.033 39 F CB 1.148 40.305 39.000 0.261 0.000 1.126 39 F HN 0.432 nan 8.300 nan 0.000 0.462 40 G N 3.863 112.337 108.800 -0.544 0.000 2.430 40 G HA2 0.165 4.128 3.960 0.004 0.000 0.300 40 G HA3 0.165 4.128 3.960 0.004 0.000 0.300 40 G C -2.448 171.729 174.900 -1.204 0.000 1.330 40 G CA -1.010 43.769 45.100 -0.536 0.000 0.813 40 G HN 0.734 nan 8.290 nan 0.000 0.487 41 W N 1.709 122.249 121.300 -1.267 0.000 2.253 41 W HA 0.430 5.093 4.660 0.005 0.000 0.322 41 W C 1.675 177.664 176.519 -0.883 0.000 1.342 41 W CA 0.050 56.549 57.345 -1.409 0.000 1.218 41 W CB 1.244 30.323 29.460 -0.634 0.000 1.205 41 W HN 0.750 nan 8.180 nan 0.000 0.551 42 S N 3.512 118.619 115.700 -0.988 0.000 2.474 42 S HA 0.033 4.506 4.470 0.004 0.000 0.235 42 S C 1.642 175.533 174.600 -1.181 0.000 0.997 42 S CA 1.011 58.688 58.200 -0.872 0.000 0.949 42 S CB -0.514 62.342 63.200 -0.574 0.000 0.766 42 S HN 1.723 nan 8.310 nan 0.000 0.517 43 G N 0.302 107.734 108.800 -2.280 0.000 2.175 43 G HA2 -0.182 3.780 3.960 0.004 0.000 0.244 43 G HA3 -0.182 3.780 3.960 0.004 0.000 0.244 43 G C -0.203 173.888 174.900 -1.349 0.000 0.982 43 G CA 0.208 43.882 45.100 -2.377 0.000 0.641 43 G HN 0.584 nan 8.290 nan 0.000 0.527 44 E N 0.683 120.434 120.200 -0.750 0.000 2.222 44 E HA 0.617 4.970 4.350 0.004 0.000 0.267 44 E C 0.232 176.968 176.600 0.228 0.000 0.963 44 E CA 0.129 56.429 56.400 -0.167 0.000 0.837 44 E CB 1.837 31.429 29.700 -0.179 0.000 1.183 44 E HN 0.471 nan 8.360 nan 0.000 0.403 45 T N -2.447 112.213 114.554 0.177 0.000 2.932 45 T HA 0.736 5.088 4.350 0.004 0.000 0.289 45 T C 0.443 175.199 174.700 0.093 0.000 1.039 45 T CA -0.056 62.154 62.100 0.183 0.000 1.024 45 T CB 1.747 70.712 68.868 0.160 0.000 1.090 45 T HN 0.773 nan 8.240 nan 0.000 0.496 46 G N 1.512 110.360 108.800 0.079 0.000 2.707 46 G HA2 -0.050 3.913 3.960 0.004 0.000 0.686 46 G HA3 -0.050 3.913 3.960 0.004 0.000 0.686 46 G C -0.099 174.827 174.900 0.044 0.000 1.315 46 G CA -0.234 44.894 45.100 0.047 0.000 0.832 46 G HN 1.575 nan 8.290 nan 0.000 0.573 47 N N -0.655 118.062 118.700 0.028 0.000 2.710 47 N HA -0.219 4.523 4.740 0.004 0.000 0.249 47 N C 1.157 176.691 175.510 0.042 0.000 1.059 47 N CA 1.542 54.607 53.050 0.026 0.000 0.720 47 N CB -0.384 38.111 38.487 0.013 0.000 0.983 47 N HN 0.862 nan 8.380 nan 0.000 0.544 48 E N -0.340 119.889 120.200 0.049 0.000 2.265 48 E HA -0.139 4.213 4.350 0.004 0.000 0.196 48 E C 0.613 177.243 176.600 0.049 0.000 0.996 48 E CA 1.086 57.523 56.400 0.062 0.000 0.832 48 E CB 0.074 29.798 29.700 0.040 0.000 0.756 48 E HN 0.466 nan 8.360 nan 0.000 0.491 49 D N 0.369 120.788 120.400 0.032 0.000 2.340 49 D HA 0.024 4.666 4.640 0.004 0.000 0.217 49 D C 0.118 176.436 176.300 0.030 0.000 1.081 49 D CA 0.148 54.163 54.000 0.025 0.000 0.842 49 D CB 0.129 40.937 40.800 0.013 0.000 0.934 49 D HN 0.143 nan 8.370 nan 0.000 0.511 50 Q N 0.957 120.779 119.800 0.037 0.000 2.312 50 Q HA 0.287 4.629 4.340 0.004 0.000 0.236 50 Q C -2.099 173.930 176.000 0.049 0.000 0.965 50 Q CA -1.509 54.314 55.803 0.033 0.000 0.894 50 Q CB 0.280 29.032 28.738 0.024 0.000 1.225 50 Q HN 0.013 nan 8.270 nan 0.000 0.478 51 P HA -0.028 nan 4.420 nan 0.000 0.268 51 P C -0.506 176.840 177.300 0.076 0.000 1.208 51 P CA -0.429 62.706 63.100 0.059 0.000 0.777 51 P CB 0.344 32.070 31.700 0.044 0.000 0.875 52 L N 2.237 123.528 121.223 0.113 0.000 2.593 52 L HA -0.060 4.282 4.340 0.004 0.000 0.287 52 L C 0.917 177.832 176.870 0.076 0.000 1.243 52 L CA 0.917 55.836 54.840 0.133 0.000 0.890 52 L CB -0.954 41.225 42.059 0.201 0.000 1.134 52 L HN 0.348 nan 8.230 nan 0.000 0.502 53 K N 3.878 124.298 120.400 0.033 0.000 2.234 53 K HA 0.337 4.659 4.320 0.004 0.000 0.282 53 K C -0.395 176.221 176.600 0.027 0.000 1.039 53 K CA -0.340 55.947 56.287 0.000 0.000 0.928 53 K CB 0.822 33.286 32.500 -0.060 0.000 1.039 53 K HN 0.401 nan 8.250 nan 0.000 0.470 54 K N 2.255 122.680 120.400 0.043 0.000 2.345 54 K HA 0.467 4.789 4.320 0.004 0.000 0.255 54 K C -1.299 175.345 176.600 0.073 0.000 0.934 54 K CA -0.838 55.501 56.287 0.086 0.000 0.801 54 K CB 2.014 34.572 32.500 0.097 0.000 1.137 54 K HN 0.203 nan 8.250 nan 0.000 0.424 55 V N 2.190 122.182 119.914 0.131 0.000 2.760 55 V HA 0.416 4.538 4.120 0.004 0.000 0.309 55 V C -0.745 175.512 176.094 0.271 0.000 1.077 55 V CA -1.036 61.335 62.300 0.118 0.000 0.910 55 V CB 1.973 33.783 31.823 -0.022 0.000 1.008 55 V HN 0.662 nan 8.190 nan 0.000 0.424 56 K N 3.047 123.570 120.400 0.206 0.000 2.292 56 K HA 0.613 4.935 4.320 0.004 0.000 0.257 56 K C -0.953 175.790 176.600 0.237 0.000 0.940 56 K CA -0.728 55.703 56.287 0.240 0.000 0.811 56 K CB 1.486 34.069 32.500 0.139 0.000 1.120 56 K HN 0.706 nan 8.250 nan 0.000 0.428 57 K N 3.470 124.076 120.400 0.344 0.000 2.664 57 K HA 0.240 4.563 4.320 0.004 0.000 0.234 57 K C -0.028 176.707 176.600 0.225 0.000 0.980 57 K CA 0.143 56.597 56.287 0.278 0.000 0.996 57 K CB 1.077 33.780 32.500 0.339 0.000 1.190 57 K HN 0.940 nan 8.250 nan 0.000 0.479 58 G N 3.677 112.558 108.800 0.135 0.000 2.574 58 G HA2 -0.413 3.550 3.960 0.004 0.000 0.301 58 G HA3 -0.413 3.550 3.960 0.004 0.000 0.301 58 G C 0.331 175.277 174.900 0.077 0.000 1.166 58 G CA 0.629 45.787 45.100 0.096 0.000 0.971 58 G HN 0.731 nan 8.290 nan 0.000 0.542 59 N N 1.439 120.173 118.700 0.058 0.000 2.270 59 N HA 0.219 4.962 4.740 0.004 0.000 0.198 59 N C 0.645 176.147 175.510 -0.014 0.000 1.117 59 N CA 0.474 53.540 53.050 0.026 0.000 0.845 59 N CB 0.077 38.577 38.487 0.022 0.000 0.980 59 N HN 0.714 nan 8.380 nan 0.000 0.486 60 I N 0.687 121.240 120.570 -0.029 0.000 2.441 60 I HA 0.274 4.446 4.170 0.004 0.000 0.295 60 I C -0.532 175.499 176.117 -0.143 0.000 0.994 60 I CA -0.626 60.550 61.300 -0.207 0.000 1.144 60 I CB 1.980 39.696 38.000 -0.472 0.000 1.314 60 I HN -0.190 nan 8.210 nan 0.000 0.445 61 T N 4.810 119.264 114.554 -0.166 0.000 2.807 61 T HA 0.380 4.732 4.350 0.004 0.000 0.279 61 T C -0.745 173.938 174.700 -0.029 0.000 0.993 61 T CA -0.446 61.667 62.100 0.020 0.000 0.970 61 T CB 1.064 69.973 68.868 0.067 0.000 0.950 61 T HN 0.356 nan 8.240 nan 0.000 0.441 62 W N 1.966 123.312 121.300 0.076 0.000 2.433 62 W HA 0.647 5.309 4.660 0.004 0.000 0.315 62 W C -0.133 176.398 176.519 0.020 0.000 1.087 62 W CA -1.087 56.274 57.345 0.026 0.000 1.205 62 W CB 1.454 30.852 29.460 -0.104 0.000 1.288 62 W HN 0.625 nan 8.180 nan 0.000 0.504 63 A N 2.809 125.766 122.820 0.229 0.000 2.332 63 A HA 0.608 4.930 4.320 0.004 0.000 0.300 63 A C -0.387 177.207 177.584 0.015 0.000 1.153 63 A CA -0.445 51.707 52.037 0.192 0.000 0.764 63 A CB 0.988 20.192 19.000 0.341 0.000 1.174 63 A HN 0.444 nan 8.150 nan 0.000 0.467 64 S N 1.421 117.066 115.700 -0.092 0.000 2.566 64 S HA 0.919 5.391 4.470 0.004 0.000 0.298 64 S C -0.465 174.007 174.600 -0.213 0.000 1.083 64 S CA -0.662 57.322 58.200 -0.359 0.000 0.978 64 S CB 1.186 64.133 63.200 -0.422 0.000 1.073 64 S HN 1.247 nan 8.310 nan 0.000 0.491 65 F N -0.131 119.712 119.950 -0.178 0.000 2.579 65 F HA 0.762 5.291 4.527 0.004 0.000 0.324 65 F C -0.336 175.491 175.800 0.045 0.000 1.058 65 F CA -1.277 56.687 58.000 -0.059 0.000 0.944 65 F CB 0.437 39.397 39.000 -0.066 0.000 1.245 65 F HN 0.405 nan 8.300 nan 0.000 0.477 66 N N 0.884 119.746 118.700 0.271 0.000 2.463 66 N HA 0.549 5.292 4.740 0.004 0.000 0.270 66 N C -1.373 174.379 175.510 0.404 0.000 1.205 66 N CA -0.374 52.867 53.050 0.318 0.000 0.974 66 N CB 0.962 39.543 38.487 0.156 0.000 1.197 66 N HN 0.471 nan 8.380 nan 0.000 0.504 67 L N 0.098 121.511 121.223 0.317 0.000 2.354 67 L HA 0.430 4.772 4.340 0.004 0.000 0.269 67 L C 0.343 177.251 176.870 0.064 0.000 1.005 67 L CA -0.692 54.201 54.840 0.089 0.000 0.819 67 L CB 1.394 43.351 42.059 -0.170 0.000 1.311 67 L HN 0.735 nan 8.230 nan 0.000 0.423 68 S N 1.223 116.932 115.700 0.015 0.000 2.589 68 S HA 0.125 4.598 4.470 0.004 0.000 0.265 68 S C 0.976 175.591 174.600 0.025 0.000 1.342 68 S CA -0.269 57.944 58.200 0.021 0.000 1.005 68 S CB 0.725 63.927 63.200 0.004 0.000 0.909 68 S HN 0.592 nan 8.310 nan 0.000 0.555 69 E N 0.766 120.988 120.200 0.037 0.000 2.070 69 E HA -0.207 4.145 4.350 0.004 0.000 0.197 69 E C 2.052 178.678 176.600 0.043 0.000 1.004 69 E CA 1.689 58.116 56.400 0.045 0.000 0.805 69 E CB -0.520 29.206 29.700 0.042 0.000 0.744 69 E HN 0.875 nan 8.360 nan 0.000 0.451 70 Q N 0.099 119.918 119.800 0.032 0.000 2.050 70 Q HA -0.165 4.178 4.340 0.004 0.000 0.202 70 Q C 1.548 177.574 176.000 0.043 0.000 0.980 70 Q CA 1.589 57.413 55.803 0.034 0.000 0.840 70 Q CB 0.081 28.831 28.738 0.021 0.000 0.898 70 Q HN 0.176 nan 8.270 nan 0.000 0.424 71 D N 0.579 120.990 120.400 0.019 0.000 2.117 71 D HA -0.177 4.466 4.640 0.004 0.000 0.197 71 D C 1.861 178.217 176.300 0.092 0.000 0.987 71 D CA 0.592 54.603 54.000 0.019 0.000 0.829 71 D CB -0.312 40.444 40.800 -0.074 0.000 0.961 71 D HN 0.230 nan 8.370 nan 0.000 0.460 72 L N 0.976 122.221 121.223 0.036 0.000 2.012 72 L HA -0.231 4.111 4.340 0.004 0.000 0.210 72 L C 1.967 178.933 176.870 0.160 0.000 1.073 72 L CA 1.872 56.735 54.840 0.038 0.000 0.748 72 L CB -0.480 41.565 42.059 -0.024 0.000 0.891 72 L HN -0.032 nan 8.230 nan 0.000 0.431 73 D N -0.419 120.054 120.400 0.122 0.000 2.104 73 D HA -0.232 4.411 4.640 0.004 0.000 0.194 73 D C 2.072 178.455 176.300 0.138 0.000 0.994 73 D CA 1.734 55.806 54.000 0.119 0.000 0.830 73 D CB 0.195 41.046 40.800 0.084 0.000 0.959 73 D HN 0.413 nan 8.370 nan 0.000 0.452 74 E N -1.561 118.732 120.200 0.156 0.000 2.051 74 E HA -0.113 4.240 4.350 0.004 0.000 0.189 74 E C 1.935 178.711 176.600 0.293 0.000 0.979 74 E CA 0.576 57.084 56.400 0.180 0.000 0.803 74 E CB -0.215 29.565 29.700 0.134 0.000 0.761 74 E HN 0.470 nan 8.360 nan 0.000 0.451 75 Y N -0.430 119.981 120.300 0.184 0.000 2.243 75 Y HA -0.226 4.326 4.550 0.004 0.000 0.293 75 Y C 1.995 178.130 175.900 0.391 0.000 1.124 75 Y CA 1.340 59.626 58.100 0.310 0.000 1.159 75 Y CB -0.088 38.472 38.460 0.167 0.000 1.008 75 Y HN 0.057 nan 8.280 nan 0.000 0.527 76 Y N 0.611 120.873 120.300 -0.063 0.000 2.222 76 Y HA 0.091 4.644 4.550 0.005 0.000 0.290 76 Y C 1.985 177.864 175.900 -0.035 0.000 1.123 76 Y CA 1.795 59.770 58.100 -0.209 0.000 1.120 76 Y CB -0.774 37.545 38.460 -0.235 0.000 1.060 76 Y HN 0.121 nan 8.280 nan 0.000 0.508 77 N N -0.491 118.188 118.700 -0.036 0.000 2.216 77 N HA -0.140 4.603 4.740 0.004 0.000 0.183 77 N C 1.656 177.130 175.510 -0.061 0.000 1.017 77 N CA 1.417 54.387 53.050 -0.133 0.000 0.861 77 N CB 0.013 38.501 38.487 0.003 0.000 0.986 77 N HN 0.495 nan 8.380 nan 0.000 0.428 78 Q N -0.271 119.549 119.800 0.033 0.000 2.019 78 Q HA 0.021 4.363 4.340 0.004 0.000 0.195 78 Q C 1.459 177.493 176.000 0.057 0.000 0.981 78 Q CA 0.753 56.590 55.803 0.057 0.000 0.832 78 Q CB -0.208 28.590 28.738 0.099 0.000 0.902 78 Q HN 0.249 nan 8.270 nan 0.000 0.461 79 F N 1.275 121.230 119.950 0.008 0.000 2.084 79 F HA -0.158 4.370 4.527 0.003 0.000 0.296 79 F C 2.465 178.209 175.800 -0.093 0.000 1.111 79 F CA 1.399 59.376 58.000 -0.039 0.000 1.224 79 F CB -0.070 38.903 39.000 -0.045 0.000 0.991 79 F HN -0.037 nan 8.300 nan 0.000 0.471 80 S N 0.331 116.068 115.700 0.062 0.000 2.345 80 S HA -0.162 4.310 4.470 0.004 0.000 0.220 80 S C 1.623 176.214 174.600 -0.015 0.000 1.031 80 S CA 1.518 59.743 58.200 0.042 0.000 0.996 80 S CB -0.381 62.858 63.200 0.066 0.000 0.882 80 S HN 0.384 nan 8.310 nan 0.000 0.445 81 N N 1.060 119.694 118.700 -0.110 0.000 2.415 81 N HA 0.204 4.946 4.740 0.004 0.000 0.176 81 N C 0.933 176.472 175.510 0.048 0.000 1.042 81 N CA 0.805 53.792 53.050 -0.106 0.000 0.902 81 N CB -0.041 38.231 38.487 -0.358 0.000 0.986 81 N HN 0.390 nan 8.380 nan 0.000 0.447 82 A N -0.713 122.100 122.820 -0.012 0.000 2.508 82 A HA 0.416 4.739 4.320 0.004 0.000 0.257 82 A C 1.270 178.811 177.584 -0.071 0.000 1.226 82 A CA -0.127 51.923 52.037 0.022 0.000 0.947 82 A CB 0.516 19.531 19.000 0.026 0.000 1.079 82 A HN 0.021 nan 8.150 nan 0.000 0.531 83 V N -1.115 118.664 119.914 -0.224 0.000 3.161 83 V HA 0.112 4.235 4.120 0.004 0.000 0.221 83 V C 2.107 177.992 176.094 -0.348 0.000 1.296 83 V CA 0.631 62.711 62.300 -0.367 0.000 1.306 83 V CB -0.647 30.680 31.823 -0.828 0.000 1.171 83 V HN 0.421 nan 8.190 nan 0.000 0.513 84 L N -0.373 120.567 121.223 -0.470 0.000 2.023 84 L HA -0.112 4.230 4.340 0.004 0.000 0.205 84 L C 2.442 179.081 176.870 -0.384 0.000 1.073 84 L CA 2.029 56.578 54.840 -0.485 0.000 0.745 84 L CB -0.492 41.253 42.059 -0.524 0.000 0.900 84 L HN 0.570 nan 8.230 nan 0.000 0.435 85 W N 3.023 124.049 121.300 -0.456 0.000 2.317 85 W HA -0.165 4.497 4.660 0.003 0.000 0.318 85 W C -0.695 175.883 176.519 0.098 0.000 1.227 85 W CA 2.009 59.178 57.345 -0.294 0.000 1.269 85 W CB -1.501 27.799 29.460 -0.267 0.000 1.155 85 W HN 0.109 nan 8.180 nan 0.000 0.484 86 P HA -0.155 nan 4.420 nan 0.000 0.215 86 P C 1.637 178.993 177.300 0.093 0.000 1.157 86 P CA 3.091 66.334 63.100 0.239 0.000 0.863 86 P CB -0.440 31.366 31.700 0.176 0.000 0.787 87 A N -0.335 122.508 122.820 0.038 0.000 1.877 87 A HA -0.148 4.175 4.320 0.004 0.000 0.216 87 A C 2.202 179.807 177.584 0.035 0.000 1.186 87 A CA 1.390 53.435 52.037 0.014 0.000 0.620 87 A CB -1.887 17.131 19.000 0.030 0.000 0.822 87 A HN 0.137 nan 8.150 nan 0.000 0.443 88 F N -1.206 118.586 119.950 -0.263 0.000 2.451 88 F HA -0.126 4.403 4.527 0.003 0.000 0.299 88 F C 1.612 177.153 175.800 -0.431 0.000 1.101 88 F CA 0.782 58.556 58.000 -0.376 0.000 1.436 88 F CB -0.073 38.682 39.000 -0.408 0.000 1.074 88 F HN 0.334 nan 8.300 nan 0.000 0.553 89 H N -2.062 116.963 119.070 -0.075 0.000 2.507 89 H HA 0.150 4.708 4.556 0.004 0.000 0.294 89 H C -0.638 174.822 175.328 0.220 0.000 1.064 89 H CA -0.350 55.698 56.048 -0.000 0.000 1.138 89 H CB -0.580 29.034 29.762 -0.247 0.000 1.515 89 H HN 0.123 nan 8.280 nan 0.000 0.547 90 Y N 0.058 120.345 120.300 -0.023 0.000 3.477 90 Y HA -0.271 4.282 4.550 0.004 0.000 0.216 90 Y C 0.139 176.028 175.900 -0.018 0.000 1.296 90 Y CA -0.068 58.009 58.100 -0.038 0.000 1.535 90 Y CB -1.043 37.379 38.460 -0.064 0.000 1.482 90 Y HN 0.304 nan 8.280 nan 0.000 0.597 91 R N 0.572 121.118 120.500 0.078 0.000 2.835 91 R HA 0.230 4.572 4.340 0.004 0.000 0.290 91 R C 0.761 177.038 176.300 -0.039 0.000 1.410 91 R CA -0.485 55.624 56.100 0.015 0.000 1.590 91 R CB 0.426 30.732 30.300 0.011 0.000 1.288 91 R HN 0.230 nan 8.270 nan 0.000 0.637 92 L N 1.566 122.756 121.223 -0.054 0.000 2.127 92 L HA -0.195 4.147 4.340 0.004 0.000 0.211 92 L C 1.978 178.806 176.870 -0.070 0.000 1.089 92 L CA 1.915 56.710 54.840 -0.076 0.000 0.757 92 L CB -0.436 41.569 42.059 -0.090 0.000 0.899 92 L HN 0.424 nan 8.230 nan 0.000 0.434 93 D N -1.761 118.597 120.400 -0.070 0.000 2.351 93 D HA -0.199 4.444 4.640 0.004 0.000 0.216 93 D C 1.769 178.015 176.300 -0.090 0.000 0.968 93 D CA 0.666 54.622 54.000 -0.073 0.000 0.899 93 D CB 0.031 40.787 40.800 -0.073 0.000 0.907 93 D HN 0.222 nan 8.370 nan 0.000 0.514 94 L N 0.894 122.049 121.223 -0.113 0.000 2.616 94 L HA 0.165 4.507 4.340 0.004 0.000 0.229 94 L C 0.904 177.731 176.870 -0.071 0.000 1.110 94 L CA -0.130 54.628 54.840 -0.137 0.000 0.884 94 L CB 0.179 42.073 42.059 -0.275 0.000 1.115 94 L HN -0.004 nan 8.230 nan 0.000 0.481 95 V N 0.260 120.142 119.914 -0.053 0.000 2.740 95 V HA 0.167 4.289 4.120 0.004 0.000 0.303 95 V C 0.225 176.318 176.094 -0.002 0.000 1.054 95 V CA -0.112 62.168 62.300 -0.033 0.000 1.106 95 V CB 1.069 32.862 31.823 -0.051 0.000 0.957 95 V HN 0.429 nan 8.190 nan 0.000 0.486 96 Q N 4.997 124.804 119.800 0.011 0.000 2.928 96 Q HA 0.402 4.745 4.340 0.004 0.000 0.353 96 Q C -0.984 175.049 176.000 0.054 0.000 0.870 96 Q CA -0.302 55.519 55.803 0.030 0.000 0.963 96 Q CB 0.536 29.281 28.738 0.011 0.000 1.419 96 Q HN 0.880 nan 8.270 nan 0.000 0.396 97 F N 1.240 121.178 119.950 -0.021 0.000 2.467 97 F HA 0.418 4.946 4.527 0.001 0.000 0.362 97 F C -0.198 175.647 175.800 0.075 0.000 1.090 97 F CA 0.461 58.479 58.000 0.030 0.000 1.202 97 F CB 0.487 39.486 39.000 -0.003 0.000 1.113 97 F HN 0.231 nan 8.300 nan 0.000 0.541 98 Q N 5.154 124.546 119.800 -0.681 0.000 2.379 98 Q HA 0.304 4.646 4.340 0.004 0.000 0.278 98 Q C 0.623 176.250 176.000 -0.622 0.000 1.068 98 Q CA -1.072 54.460 55.803 -0.452 0.000 0.816 98 Q CB 2.233 30.887 28.738 -0.141 0.000 1.387 98 Q HN 0.610 nan 8.270 nan 0.000 0.413 99 R N 1.013 121.346 120.500 -0.278 0.000 2.091 99 R HA -0.111 4.231 4.340 0.004 0.000 0.238 99 R C -1.051 175.259 176.300 0.017 0.000 1.136 99 R CA 1.742 57.812 56.100 -0.051 0.000 0.959 99 R CB -1.117 29.257 30.300 0.123 0.000 0.856 99 R HN 0.485 nan 8.270 nan 0.000 0.437 100 P HA -0.072 nan 4.420 nan 0.000 0.218 100 P C 0.929 178.249 177.300 0.033 0.000 1.148 100 P CA 1.602 64.714 63.100 0.020 0.000 0.822 100 P CB -0.087 31.623 31.700 0.017 0.000 0.784 101 A N -0.965 121.874 122.820 0.032 0.000 1.898 101 A HA -0.174 4.148 4.320 0.004 0.000 0.216 101 A C 2.211 179.888 177.584 0.156 0.000 1.181 101 A CA 1.063 53.178 52.037 0.130 0.000 0.620 101 A CB -1.916 17.187 19.000 0.171 0.000 0.819 101 A HN 0.311 nan 8.150 nan 0.000 0.442 102 W N 1.164 122.365 121.300 -0.165 0.000 2.355 102 W HA -0.194 4.469 4.660 0.004 0.000 0.309 102 W C 0.938 177.372 176.519 -0.142 0.000 1.206 102 W CA 1.791 58.920 57.345 -0.361 0.000 1.284 102 W CB -0.188 29.173 29.460 -0.165 0.000 1.145 102 W HN 0.385 nan 8.180 nan 0.000 0.502 103 D N 0.090 120.411 120.400 -0.132 0.000 2.144 103 D HA -0.121 4.521 4.640 0.004 0.000 0.199 103 D C 2.345 178.534 176.300 -0.184 0.000 0.984 103 D CA 1.940 55.811 54.000 -0.215 0.000 0.834 103 D CB -1.038 39.727 40.800 -0.059 0.000 0.955 103 D HN 0.319 nan 8.370 nan 0.000 0.465 104 G N -0.369 108.392 108.800 -0.064 0.000 2.394 104 G HA2 -0.292 3.670 3.960 0.004 0.000 0.215 104 G HA3 -0.292 3.670 3.960 0.004 0.000 0.215 104 G C 1.592 176.507 174.900 0.026 0.000 1.165 104 G CA 0.438 45.536 45.100 -0.004 0.000 0.784 104 G HN 0.257 nan 8.290 nan 0.000 0.535 105 Y N 1.287 121.534 120.300 -0.089 0.000 2.114 105 Y HA -0.125 4.428 4.550 0.005 0.000 0.282 105 Y C 2.565 178.352 175.900 -0.188 0.000 1.165 105 Y CA 1.540 59.624 58.100 -0.026 0.000 1.148 105 Y CB -0.277 38.024 38.460 -0.264 0.000 0.972 105 Y HN 0.109 nan 8.280 nan 0.000 0.504 106 L N -0.356 120.594 121.223 -0.456 0.000 2.056 106 L HA -0.207 4.135 4.340 0.004 0.000 0.207 106 L C 2.741 179.424 176.870 -0.313 0.000 1.078 106 L CA 1.659 56.205 54.840 -0.490 0.000 0.749 106 L CB -0.592 41.112 42.059 -0.592 0.000 0.901 106 L HN 0.154 nan 8.230 nan 0.000 0.433 107 R N 0.178 120.528 120.500 -0.252 0.000 2.081 107 R HA -0.173 4.169 4.340 0.004 0.000 0.235 107 R C 2.359 178.527 176.300 -0.221 0.000 1.131 107 R CA 1.909 57.894 56.100 -0.192 0.000 0.960 107 R CB -0.249 29.966 30.300 -0.142 0.000 0.856 107 R HN 0.338 nan 8.270 nan 0.000 0.436 108 V N 0.437 120.181 119.914 -0.283 0.000 2.453 108 V HA -0.146 3.976 4.120 0.004 0.000 0.247 108 V C 1.627 177.489 176.094 -0.386 0.000 1.048 108 V CA 1.846 63.888 62.300 -0.431 0.000 1.049 108 V CB -0.565 30.824 31.823 -0.723 0.000 0.672 108 V HN 0.378 nan 8.190 nan 0.000 0.457 109 N N 0.969 119.481 118.700 -0.313 0.000 2.094 109 N HA -0.187 4.555 4.740 0.004 0.000 0.191 109 N C 1.957 177.465 175.510 -0.004 0.000 1.023 109 N CA 1.920 54.929 53.050 -0.068 0.000 0.857 109 N CB -0.265 38.170 38.487 -0.086 0.000 1.013 109 N HN 0.676 nan 8.380 nan 0.000 0.426 110 A N 1.907 124.656 122.820 -0.119 0.000 1.898 110 A HA -0.067 4.255 4.320 0.004 0.000 0.216 110 A C 2.268 179.786 177.584 -0.111 0.000 1.181 110 A CA 0.673 52.635 52.037 -0.125 0.000 0.620 110 A CB -0.713 18.205 19.000 -0.137 0.000 0.819 110 A HN 0.257 nan 8.150 nan 0.000 0.442 111 L N -0.875 120.266 121.223 -0.137 0.000 2.012 111 L HA -0.166 4.176 4.340 0.004 0.000 0.210 111 L C 2.326 179.125 176.870 -0.117 0.000 1.073 111 L CA 1.702 56.455 54.840 -0.144 0.000 0.748 111 L CB -0.454 41.484 42.059 -0.202 0.000 0.891 111 L HN 0.312 nan 8.230 nan 0.000 0.431 112 L N 0.156 121.319 121.223 -0.100 0.000 2.093 112 L HA -0.090 4.252 4.340 0.004 0.000 0.208 112 L C 2.862 179.889 176.870 0.262 0.000 1.085 112 L CA 1.862 56.719 54.840 0.028 0.000 0.755 112 L CB -1.425 40.644 42.059 0.016 0.000 0.904 112 L HN 0.244 nan 8.230 nan 0.000 0.435 113 A N -0.900 122.047 122.820 0.211 0.000 1.933 113 A HA -0.201 4.121 4.320 0.004 0.000 0.218 113 A C 2.011 179.527 177.584 -0.113 0.000 1.175 113 A CA 1.755 53.726 52.037 -0.110 0.000 0.628 113 A CB -0.516 18.209 19.000 -0.459 0.000 0.814 113 A HN 0.397 nan 8.150 nan 0.000 0.444 114 D N -0.377 119.973 120.400 -0.084 0.000 2.144 114 D HA -0.094 4.548 4.640 0.004 0.000 0.200 114 D C 1.879 178.149 176.300 -0.051 0.000 0.978 114 D CA 1.201 55.154 54.000 -0.078 0.000 0.833 114 D CB -0.160 40.598 40.800 -0.070 0.000 0.961 114 D HN 0.474 nan 8.370 nan 0.000 0.470 115 K N 0.188 120.581 120.400 -0.012 0.000 2.167 115 K HA 0.050 4.372 4.320 0.004 0.000 0.203 115 K C 2.111 178.686 176.600 -0.042 0.000 1.052 115 K CA 0.079 56.398 56.287 0.054 0.000 0.956 115 K CB 0.136 32.746 32.500 0.184 0.000 0.735 115 K HN 0.091 nan 8.250 nan 0.000 0.451 116 L N 1.276 122.342 121.223 -0.261 0.000 2.109 116 L HA -0.110 4.233 4.340 0.004 0.000 0.207 116 L C 2.117 178.847 176.870 -0.233 0.000 1.086 116 L CA 0.802 55.316 54.840 -0.543 0.000 0.760 116 L CB -0.200 41.504 42.059 -0.592 0.000 0.910 116 L HN 0.301 nan 8.230 nan 0.000 0.437 117 L N 0.594 121.726 121.223 -0.151 0.000 1.997 117 L HA -0.223 4.120 4.340 0.004 0.000 0.216 117 L C -0.327 176.499 176.870 -0.073 0.000 1.074 117 L CA 2.036 56.811 54.840 -0.108 0.000 0.763 117 L CB -1.573 40.426 42.059 -0.099 0.000 0.890 117 L HN 0.259 nan 8.230 nan 0.000 0.434 118 P HA -0.114 nan 4.420 nan 0.000 0.226 118 P C 1.608 178.900 177.300 -0.014 0.000 1.153 118 P CA 1.046 64.131 63.100 -0.024 0.000 0.777 118 P CB 0.068 31.764 31.700 -0.006 0.000 0.794 119 L N -2.102 119.105 121.223 -0.026 0.000 2.492 119 L HA 0.068 4.411 4.340 0.004 0.000 0.223 119 L C 1.043 177.911 176.870 -0.004 0.000 1.132 119 L CA 0.081 54.919 54.840 -0.004 0.000 0.850 119 L CB -0.405 41.654 42.059 0.000 0.000 0.966 119 L HN -0.019 nan 8.230 nan 0.000 0.454 120 L N 0.293 121.503 121.223 -0.022 0.000 2.375 120 L HA 0.227 4.569 4.340 0.004 0.000 0.271 120 L C -0.094 176.775 176.870 -0.002 0.000 1.107 120 L CA -0.072 54.762 54.840 -0.010 0.000 0.806 120 L CB 0.995 43.040 42.059 -0.024 0.000 1.146 120 L HN 0.145 nan 8.230 nan 0.000 0.447 121 Q N 0.725 120.530 119.800 0.008 0.000 2.351 121 Q HA 0.186 4.528 4.340 0.004 0.000 0.273 121 Q C -0.174 175.830 176.000 0.007 0.000 1.077 121 Q CA -0.965 54.842 55.803 0.007 0.000 0.843 121 Q CB 1.974 30.720 28.738 0.013 0.000 1.367 121 Q HN 0.457 nan 8.270 nan 0.000 0.449 122 D N 0.974 121.376 120.400 0.003 0.000 2.133 122 D HA -0.221 4.421 4.640 0.004 0.000 0.192 122 D C 0.975 177.281 176.300 0.009 0.000 1.001 122 D CA 1.498 55.500 54.000 0.003 0.000 0.844 122 D CB 0.080 40.881 40.800 0.001 0.000 0.944 122 D HN 0.538 nan 8.370 nan 0.000 0.447 123 D N 0.808 121.214 120.400 0.011 0.000 2.149 123 D HA -0.113 4.529 4.640 0.004 0.000 0.194 123 D C 0.065 176.378 176.300 0.021 0.000 1.001 123 D CA 0.852 54.861 54.000 0.014 0.000 0.849 123 D CB -0.285 40.525 40.800 0.016 0.000 0.939 123 D HN 0.258 nan 8.370 nan 0.000 0.449 124 D N 0.172 120.589 120.400 0.028 0.000 2.478 124 D HA 0.035 4.677 4.640 0.004 0.000 0.234 124 D C 0.198 176.529 176.300 0.053 0.000 1.154 124 D CA 0.415 54.441 54.000 0.043 0.000 0.874 124 D CB 0.746 41.576 40.800 0.050 0.000 1.198 124 D HN 0.078 nan 8.370 nan 0.000 0.455 125 I N 2.557 123.167 120.570 0.066 0.000 2.339 125 I HA 0.254 4.427 4.170 0.004 0.000 0.290 125 I C -0.084 176.116 176.117 0.140 0.000 0.994 125 I CA -0.393 60.955 61.300 0.079 0.000 1.191 125 I CB 0.892 38.921 38.000 0.048 0.000 1.343 125 I HN 0.097 nan 8.210 nan 0.000 0.458 126 I N 6.122 126.801 120.570 0.181 0.000 2.378 126 I HA 0.264 4.436 4.170 0.004 0.000 0.291 126 I C -1.206 175.141 176.117 0.383 0.000 0.992 126 I CA -0.517 60.941 61.300 0.263 0.000 1.154 126 I CB 1.542 39.688 38.000 0.243 0.000 1.315 126 I HN 0.555 nan 8.210 nan 0.000 0.448 127 W N 8.733 130.133 121.300 0.167 0.000 2.463 127 W HA 0.499 5.161 4.660 0.004 0.000 0.316 127 W C -1.464 175.121 176.519 0.111 0.000 1.004 127 W CA -1.113 56.282 57.345 0.083 0.000 1.309 127 W CB 0.926 30.354 29.460 -0.053 0.000 1.288 127 W HN 0.153 nan 8.180 nan 0.000 0.423 128 I N 6.166 127.026 120.570 0.483 0.000 2.385 128 I HA 0.256 4.428 4.170 0.004 0.000 0.294 128 I C 0.203 176.348 176.117 0.046 0.000 0.988 128 I CA -0.677 60.869 61.300 0.410 0.000 1.265 128 I CB 1.071 39.526 38.000 0.758 0.000 1.388 128 I HN 0.313 nan 8.210 nan 0.000 0.480 129 H N 4.414 123.558 119.070 0.123 0.000 2.547 129 H HA 0.386 4.944 4.556 0.004 0.000 0.342 129 H C -0.723 174.696 175.328 0.152 0.000 1.048 129 H CA -0.368 55.693 56.048 0.022 0.000 1.204 129 H CB 1.984 31.747 29.762 0.002 0.000 1.493 129 H HN 0.599 nan 8.280 nan 0.000 0.511 130 D N 0.468 120.963 120.400 0.157 0.000 10.605 130 D HA -0.220 4.422 4.640 0.004 0.000 0.353 130 D C 0.613 177.230 176.300 0.528 0.000 3.115 130 D CA 0.544 54.764 54.000 0.367 0.000 2.585 130 D CB -0.433 40.535 40.800 0.279 0.000 1.232 130 D HN 0.657 nan 8.370 nan 0.000 0.955 131 Y N -0.392 120.165 120.300 0.430 0.000 2.574 131 Y HA 0.100 4.653 4.550 0.004 0.000 0.294 131 Y C 2.010 178.096 175.900 0.310 0.000 1.142 131 Y CA 1.636 59.910 58.100 0.290 0.000 1.314 131 Y CB -0.813 37.600 38.460 -0.079 0.000 0.991 131 Y HN 0.450 nan 8.280 nan 0.000 0.555 132 H N 0.536 119.634 119.070 0.047 0.000 2.489 132 H HA 0.058 4.617 4.556 0.004 0.000 0.293 132 H C 0.870 176.487 175.328 0.482 0.000 1.066 132 H CA 1.602 57.827 56.048 0.294 0.000 1.305 132 H CB -0.156 29.657 29.762 0.084 0.000 1.386 132 H HN 0.409 nan 8.280 nan 0.000 0.551 133 L N 0.324 121.897 121.223 0.583 0.000 3.202 133 L HA 0.174 4.517 4.340 0.004 0.000 0.278 133 L C 0.818 178.004 176.870 0.528 0.000 1.268 133 L CA -0.088 55.048 54.840 0.494 0.000 1.034 133 L CB 0.383 42.689 42.059 0.412 0.000 1.407 133 L HN 0.192 nan 8.230 nan 0.000 0.581 134 L N 0.709 122.237 121.223 0.508 0.000 2.021 134 L HA -0.176 4.167 4.340 0.004 0.000 0.215 134 L C -0.481 176.597 176.870 0.346 0.000 1.074 134 L CA 1.640 56.684 54.840 0.340 0.000 0.760 134 L CB -1.523 40.830 42.059 0.490 0.000 0.889 134 L HN 0.312 nan 8.230 nan 0.000 0.433 135 P HA -0.095 nan 4.420 nan 0.000 0.245 135 P C 1.187 178.603 177.300 0.192 0.000 1.212 135 P CA 0.624 63.843 63.100 0.197 0.000 0.774 135 P CB -0.013 31.727 31.700 0.066 0.000 0.999 136 F N 1.586 121.607 119.950 0.119 0.000 2.113 136 F HA -0.099 4.430 4.527 0.004 0.000 0.297 136 F C 2.324 178.100 175.800 -0.040 0.000 1.103 136 F CA 1.393 59.447 58.000 0.090 0.000 1.248 136 F CB -0.914 38.234 39.000 0.247 0.000 0.999 136 F HN -0.078 nan 8.300 nan 0.000 0.475 137 A N -0.584 122.104 122.820 -0.219 0.000 1.927 137 A HA -0.329 3.994 4.320 0.004 0.000 0.220 137 A C 2.398 179.790 177.584 -0.320 0.000 1.185 137 A CA 2.167 53.895 52.037 -0.515 0.000 0.639 137 A CB -1.541 16.692 19.000 -1.278 0.000 0.820 137 A HN 0.674 nan 8.150 nan 0.000 0.451 138 H N -0.619 118.272 119.070 -0.299 0.000 2.353 138 H HA -0.097 4.461 4.556 0.004 0.000 0.300 138 H C 1.803 177.005 175.328 -0.210 0.000 1.090 138 H CA 1.656 57.584 56.048 -0.201 0.000 1.327 138 H CB 0.072 29.758 29.762 -0.127 0.000 1.383 138 H HN 0.442 nan 8.280 nan 0.000 0.508 139 E N 0.961 121.006 120.200 -0.258 0.000 2.077 139 E HA -0.118 4.235 4.350 0.004 0.000 0.193 139 E C 2.736 179.090 176.600 -0.410 0.000 0.989 139 E CA 0.462 56.654 56.400 -0.346 0.000 0.800 139 E CB -0.297 29.203 29.700 -0.335 0.000 0.746 139 E HN 0.524 nan 8.360 nan 0.000 0.452 140 L N 0.712 121.647 121.223 -0.478 0.000 2.046 140 L HA -0.161 4.182 4.340 0.004 0.000 0.208 140 L C 2.496 179.205 176.870 -0.268 0.000 1.077 140 L CA 0.952 55.563 54.840 -0.381 0.000 0.747 140 L CB -0.354 41.484 42.059 -0.369 0.000 0.896 140 L HN 0.011 nan 8.230 nan 0.000 0.432 141 R N 1.131 121.470 120.500 -0.269 0.000 2.096 141 R HA -0.137 4.206 4.340 0.004 0.000 0.235 141 R C 2.071 178.234 176.300 -0.229 0.000 1.127 141 R CA 1.291 57.263 56.100 -0.213 0.000 0.968 141 R CB -0.657 29.531 30.300 -0.187 0.000 0.861 141 R HN 0.541 nan 8.270 nan 0.000 0.440 142 K N 0.456 120.666 120.400 -0.317 0.000 2.365 142 K HA -0.032 4.290 4.320 0.004 0.000 0.199 142 K C 1.282 177.768 176.600 -0.191 0.000 1.045 142 K CA 0.932 57.060 56.287 -0.265 0.000 0.962 142 K CB -0.021 32.287 32.500 -0.321 0.000 0.759 142 K HN 0.007 nan 8.250 nan 0.000 0.469 143 R N 0.325 120.709 120.500 -0.194 0.000 2.356 143 R HA 0.092 4.434 4.340 0.004 0.000 0.234 143 R C 0.514 176.741 176.300 -0.122 0.000 0.929 143 R CA 0.479 56.488 56.100 -0.152 0.000 1.084 143 R CB 0.404 30.604 30.300 -0.166 0.000 1.105 143 R HN 0.544 nan 8.270 nan 0.000 0.515 144 G N 0.770 109.499 108.800 -0.119 0.000 2.143 144 G HA2 -0.268 3.695 3.960 0.004 0.000 0.249 144 G HA3 -0.268 3.695 3.960 0.004 0.000 0.249 144 G C 0.064 174.917 174.900 -0.079 0.000 0.981 144 G CA 0.228 45.276 45.100 -0.087 0.000 0.665 144 G HN 0.319 nan 8.290 nan 0.000 0.528 145 V N -0.328 119.528 119.914 -0.097 0.000 2.427 145 V HA 0.623 4.745 4.120 0.004 0.000 0.268 145 V C 0.835 176.896 176.094 -0.055 0.000 1.046 145 V CA 0.078 62.334 62.300 -0.074 0.000 0.970 145 V CB 1.082 32.856 31.823 -0.081 0.000 1.001 145 V HN 0.172 nan 8.190 nan 0.000 0.476 146 N N 4.587 123.268 118.700 -0.031 0.000 2.236 146 N HA 0.137 4.879 4.740 0.004 0.000 0.196 146 N C 0.456 175.968 175.510 0.003 0.000 1.114 146 N CA 0.081 53.122 53.050 -0.015 0.000 0.859 146 N CB -0.098 38.382 38.487 -0.012 0.000 0.982 146 N HN 0.754 nan 8.380 nan 0.000 0.493 147 N N 1.445 120.148 118.700 0.006 0.000 2.305 147 N HA -0.024 4.718 4.740 0.004 0.000 0.232 147 N C 0.133 175.668 175.510 0.043 0.000 1.274 147 N CA 0.361 53.426 53.050 0.025 0.000 0.870 147 N CB 0.733 39.240 38.487 0.034 0.000 1.105 147 N HN -0.009 nan 8.380 nan 0.000 0.436 148 R N 1.162 121.690 120.500 0.047 0.000 2.484 148 R HA 0.186 4.529 4.340 0.004 0.000 0.293 148 R C -0.218 176.149 176.300 0.112 0.000 1.023 148 R CA 0.531 56.668 56.100 0.063 0.000 1.037 148 R CB 0.062 30.381 30.300 0.031 0.000 0.951 148 R HN 0.434 nan 8.270 nan 0.000 0.418 149 I N 1.720 122.390 120.570 0.166 0.000 2.447 149 I HA 0.383 4.555 4.170 0.004 0.000 0.287 149 I C 0.493 176.855 176.117 0.408 0.000 1.023 149 I CA -0.770 60.706 61.300 0.294 0.000 1.083 149 I CB 2.243 40.413 38.000 0.283 0.000 1.245 149 I HN 0.636 nan 8.210 nan 0.000 0.434 150 G N 4.683 113.731 108.800 0.413 0.000 2.432 150 G HA2 0.683 4.646 3.960 0.004 0.000 0.331 150 G HA3 0.683 4.646 3.960 0.004 0.000 0.331 150 G C -1.757 173.424 174.900 0.468 0.000 1.170 150 G CA -0.380 44.968 45.100 0.414 0.000 0.943 150 G HN 0.405 nan 8.290 nan 0.000 0.483 151 F N 1.120 121.088 119.950 0.029 0.000 2.551 151 F HA 0.773 5.303 4.527 0.004 0.000 0.316 151 F C -1.676 174.108 175.800 -0.026 0.000 1.089 151 F CA -1.938 55.879 58.000 -0.306 0.000 0.915 151 F CB 2.157 40.430 39.000 -1.212 0.000 1.186 151 F HN 0.371 nan 8.300 nan 0.000 0.456 152 F N 7.397 126.745 119.950 -1.004 0.000 2.518 152 F HA 0.518 5.048 4.527 0.004 0.000 0.323 152 F C -1.837 173.405 175.800 -0.930 0.000 1.129 152 F CA -0.864 56.685 58.000 -0.753 0.000 0.920 152 F CB 1.247 39.997 39.000 -0.417 0.000 1.160 152 F HN 0.430 nan 8.300 nan 0.000 0.440 153 L N 7.159 127.596 121.223 -1.309 0.000 2.257 153 L HA 0.270 4.612 4.340 0.004 0.000 0.290 153 L C 0.610 177.236 176.870 -0.407 0.000 1.044 153 L CA -0.242 54.288 54.840 -0.517 0.000 0.810 153 L CB 0.829 42.831 42.059 -0.095 0.000 1.193 153 L HN 0.817 nan 8.230 nan 0.000 0.425 154 H N 5.466 124.613 119.070 0.129 0.000 2.548 154 H HA 0.101 4.659 4.556 0.004 0.000 0.268 154 H C 0.403 175.926 175.328 0.325 0.000 0.975 154 H CA 0.448 56.717 56.048 0.369 0.000 1.195 154 H CB 0.749 30.794 29.762 0.472 0.000 1.397 154 H HN 0.578 nan 8.280 nan 0.000 0.572 155 I N -1.979 118.823 120.570 0.387 0.000 3.133 155 I HA 0.526 4.698 4.170 0.004 0.000 0.311 155 I C -2.851 173.367 176.117 0.169 0.000 1.072 155 I CA -2.938 58.507 61.300 0.242 0.000 1.015 155 I CB 1.816 39.902 38.000 0.144 0.000 1.233 155 I HN -0.339 nan 8.210 nan 0.000 0.473 156 P HA 0.169 nan 4.420 nan 0.000 0.272 156 P C -1.373 176.003 177.300 0.127 0.000 1.230 156 P CA 0.194 63.341 63.100 0.078 0.000 0.788 156 P CB 0.275 31.971 31.700 -0.007 0.000 0.949 157 F N 3.718 123.691 119.950 0.039 0.000 2.404 157 F HA 0.418 4.948 4.527 0.005 0.000 0.354 157 F C -2.095 173.564 175.800 -0.235 0.000 1.122 157 F CA -2.449 55.448 58.000 -0.172 0.000 1.080 157 F CB 1.256 40.250 39.000 -0.011 0.000 1.131 157 F HN 0.198 nan 8.300 nan 0.000 0.471 158 P HA 0.168 nan 4.420 nan 0.000 0.281 158 P C -0.713 176.519 177.300 -0.113 0.000 1.249 158 P CA -0.336 62.537 63.100 -0.378 0.000 0.810 158 P CB 0.981 32.184 31.700 -0.829 0.000 1.008 159 T N -0.238 114.313 114.554 -0.005 0.000 2.855 159 T HA 0.067 4.419 4.350 0.004 0.000 0.322 159 T C -1.616 173.086 174.700 0.003 0.000 1.088 159 T CA -0.962 61.159 62.100 0.035 0.000 1.104 159 T CB -0.983 67.928 68.868 0.072 0.000 0.996 159 T HN 0.267 nan 8.240 nan 0.000 0.549 160 P HA -0.176 nan 4.420 nan 0.000 0.217 160 P C 1.655 178.939 177.300 -0.027 0.000 1.158 160 P CA 1.161 64.287 63.100 0.043 0.000 0.887 160 P CB -0.003 31.701 31.700 0.006 0.000 0.792 161 E N -1.223 118.949 120.200 -0.047 0.000 2.219 161 E HA -0.170 4.183 4.350 0.004 0.000 0.198 161 E C 1.975 178.503 176.600 -0.120 0.000 0.998 161 E CA 1.046 57.401 56.400 -0.076 0.000 0.818 161 E CB -0.513 29.159 29.700 -0.047 0.000 0.741 161 E HN 0.337 nan 8.360 nan 0.000 0.477 162 I N -0.849 119.630 120.570 -0.152 0.000 2.729 162 I HA -0.114 4.059 4.170 0.004 0.000 0.256 162 I C 1.967 177.954 176.117 -0.215 0.000 1.115 162 I CA 0.168 61.327 61.300 -0.234 0.000 1.446 162 I CB -0.162 37.566 38.000 -0.453 0.000 1.176 162 I HN -0.045 nan 8.210 nan 0.000 0.446 163 F N 1.968 121.735 119.950 -0.306 0.000 2.134 163 F HA -0.226 4.305 4.527 0.006 0.000 0.299 163 F C 2.086 177.758 175.800 -0.213 0.000 1.097 163 F CA 1.586 59.430 58.000 -0.260 0.000 1.264 163 F CB -0.359 38.527 39.000 -0.190 0.000 1.001 163 F HN 0.103 nan 8.300 nan 0.000 0.479 164 N N 0.562 119.089 118.700 -0.288 0.000 2.573 164 N HA -0.040 4.703 4.740 0.004 0.000 0.187 164 N C 1.706 176.831 175.510 -0.641 0.000 1.107 164 N CA 0.900 53.526 53.050 -0.706 0.000 0.918 164 N CB -0.496 37.636 38.487 -0.592 0.000 0.966 164 N HN 0.418 nan 8.380 nan 0.000 0.448 165 A N 0.037 122.604 122.820 -0.421 0.000 2.067 165 A HA 0.050 4.373 4.320 0.004 0.000 0.217 165 A C 0.640 178.014 177.584 -0.351 0.000 1.156 165 A CA 0.028 51.865 52.037 -0.333 0.000 0.683 165 A CB -0.114 18.740 19.000 -0.243 0.000 0.808 165 A HN 0.094 nan 8.150 nan 0.000 0.455 166 L N 0.570 121.545 121.223 -0.413 0.000 2.584 166 L HA 0.131 4.473 4.340 0.004 0.000 0.272 166 L C -1.516 175.134 176.870 -0.368 0.000 1.195 166 L CA -1.290 53.315 54.840 -0.392 0.000 0.920 166 L CB 0.467 42.253 42.059 -0.455 0.000 1.173 166 L HN 0.050 nan 8.230 nan 0.000 0.489 167 P HA -0.097 nan 4.420 nan 0.000 0.222 167 P C 1.008 178.045 177.300 -0.437 0.000 1.142 167 P CA 1.105 63.830 63.100 -0.625 0.000 0.788 167 P CB 0.351 31.252 31.700 -1.331 0.000 0.767 168 T N -2.777 111.504 114.554 -0.455 0.000 3.111 168 T HA 0.098 4.451 4.350 0.004 0.000 0.284 168 T C 1.112 175.620 174.700 -0.319 0.000 0.983 168 T CA -0.476 61.298 62.100 -0.542 0.000 0.900 168 T CB -0.449 67.782 68.868 -1.062 0.000 1.132 168 T HN 0.089 nan 8.240 nan 0.000 0.531 169 Y N 0.821 120.925 120.300 -0.328 0.000 2.102 169 Y HA -0.209 4.343 4.550 0.003 0.000 0.280 169 Y C 1.843 177.818 175.900 0.125 0.000 1.178 169 Y CA 1.669 59.607 58.100 -0.271 0.000 1.146 169 Y CB -0.768 37.383 38.460 -0.516 0.000 0.968 169 Y HN 0.103 nan 8.280 nan 0.000 0.504 170 D N 0.677 120.341 120.400 -1.227 0.000 2.723 170 D HA -0.277 4.365 4.640 0.004 0.000 0.208 170 D C 2.057 178.208 176.300 -0.249 0.000 1.050 170 D CA 3.077 56.574 54.000 -0.837 0.000 0.893 170 D CB -0.765 39.626 40.800 -0.681 0.000 1.062 170 D HN 0.533 nan 8.370 nan 0.000 0.478 171 T N 0.063 114.531 114.554 -0.144 0.000 2.788 171 T HA -0.109 4.243 4.350 0.004 0.000 0.268 171 T C 1.818 176.598 174.700 0.133 0.000 1.044 171 T CA 0.552 62.653 62.100 0.002 0.000 1.139 171 T CB -0.213 68.759 68.868 0.174 0.000 0.867 171 T HN 0.029 nan 8.240 nan 0.000 0.454 172 L N 0.646 122.029 121.223 0.266 0.000 2.042 172 L HA -0.016 4.327 4.340 0.004 0.000 0.210 172 L C 2.233 179.365 176.870 0.437 0.000 1.076 172 L CA 1.373 56.488 54.840 0.458 0.000 0.749 172 L CB -1.280 41.161 42.059 0.638 0.000 0.893 172 L HN 0.223 nan 8.230 nan 0.000 0.432 173 L N -0.747 120.733 121.223 0.428 0.000 2.027 173 L HA -0.158 4.184 4.340 0.004 0.000 0.206 173 L C 2.525 179.593 176.870 0.329 0.000 1.074 173 L CA 1.370 56.468 54.840 0.430 0.000 0.745 173 L CB -0.962 41.353 42.059 0.427 0.000 0.898 173 L HN 0.300 nan 8.230 nan 0.000 0.433 174 E N -0.884 119.367 120.200 0.086 0.000 2.070 174 E HA -0.283 4.069 4.350 0.004 0.000 0.197 174 E C 2.209 178.758 176.600 -0.085 0.000 1.004 174 E CA 1.739 57.959 56.400 -0.299 0.000 0.805 174 E CB -0.030 29.351 29.700 -0.532 0.000 0.744 174 E HN 0.541 nan 8.360 nan 0.000 0.451 175 Q N -0.285 119.494 119.800 -0.035 0.000 2.172 175 Q HA -0.057 4.286 4.340 0.004 0.000 0.200 175 Q C 2.274 178.326 176.000 0.088 0.000 0.964 175 Q CA 0.602 56.388 55.803 -0.028 0.000 0.855 175 Q CB 0.066 28.787 28.738 -0.028 0.000 0.918 175 Q HN 0.307 nan 8.270 nan 0.000 0.444 176 L N -0.240 121.100 121.223 0.194 0.000 2.191 176 L HA -0.199 4.144 4.340 0.004 0.000 0.212 176 L C 1.927 178.881 176.870 0.142 0.000 1.103 176 L CA 0.540 55.523 54.840 0.238 0.000 0.769 176 L CB -0.214 42.008 42.059 0.273 0.000 0.908 176 L HN 0.333 nan 8.230 nan 0.000 0.438 177 C N -0.303 119.027 119.300 0.049 0.000 2.546 177 C HA -0.036 4.427 4.460 0.004 0.000 0.275 177 C C 1.817 176.835 174.990 0.047 0.000 1.393 177 C CA -0.123 58.809 59.018 -0.143 0.000 1.703 177 C CB -1.197 26.558 27.740 0.025 0.000 1.710 177 C HN 0.457 nan 8.230 nan 0.000 0.581 178 D N -0.728 119.695 120.400 0.039 0.000 2.348 178 D HA 0.057 4.699 4.640 0.004 0.000 0.211 178 D C 0.270 176.537 176.300 -0.054 0.000 0.998 178 D CA 0.435 54.434 54.000 -0.000 0.000 0.873 178 D CB 0.091 40.864 40.800 -0.045 0.000 0.925 178 D HN 0.453 nan 8.370 nan 0.000 0.524 179 Y N 1.459 121.810 120.300 0.086 0.000 2.336 179 Y HA 0.022 4.574 4.550 0.004 0.000 0.331 179 Y C 1.717 177.724 175.900 0.178 0.000 1.211 179 Y CA -0.083 58.096 58.100 0.133 0.000 1.346 179 Y CB 0.813 39.357 38.460 0.141 0.000 1.271 179 Y HN -0.188 nan 8.280 nan 0.000 0.538 180 D N 1.086 121.691 120.400 0.342 0.000 2.194 180 D HA -0.015 4.627 4.640 0.004 0.000 0.204 180 D C -0.318 176.142 176.300 0.266 0.000 0.964 180 D CA 1.149 55.308 54.000 0.265 0.000 0.846 180 D CB 0.417 41.313 40.800 0.159 0.000 0.962 180 D HN 0.204 nan 8.370 nan 0.000 0.490 181 L N 1.082 122.454 121.223 0.247 0.000 2.470 181 L HA 0.304 4.646 4.340 0.004 0.000 0.268 181 L C -1.910 175.074 176.870 0.190 0.000 0.964 181 L CA -0.566 54.359 54.840 0.143 0.000 0.839 181 L CB 2.103 44.075 42.059 -0.145 0.000 1.276 181 L HN -0.303 nan 8.230 nan 0.000 0.403 182 L N 4.673 126.021 121.223 0.210 0.000 2.325 182 L HA 0.744 5.086 4.340 0.004 0.000 0.281 182 L C 0.436 177.351 176.870 0.075 0.000 1.004 182 L CA -0.262 54.617 54.840 0.065 0.000 0.823 182 L CB 1.079 43.103 42.059 -0.057 0.000 1.236 182 L HN 0.798 nan 8.230 nan 0.000 0.415 183 G N 2.745 111.554 108.800 0.015 0.000 2.388 183 G HA2 0.694 4.657 3.960 0.004 0.000 0.330 183 G HA3 0.694 4.657 3.960 0.004 0.000 0.330 183 G C -1.269 173.328 174.900 -0.504 0.000 1.142 183 G CA -0.174 45.123 45.100 0.329 0.000 0.908 183 G HN 0.286 nan 8.290 nan 0.000 0.473 184 F N -0.756 119.269 119.950 0.125 0.000 2.593 184 F HA 0.402 4.931 4.527 0.004 0.000 0.320 184 F C 1.297 177.164 175.800 0.110 0.000 1.060 184 F CA -0.791 57.148 58.000 -0.102 0.000 0.940 184 F CB 2.656 41.663 39.000 0.012 0.000 1.268 184 F HN 0.452 nan 8.300 nan 0.000 0.475 185 Q N -0.193 119.766 119.800 0.266 0.000 2.187 185 Q HA 0.034 4.376 4.340 0.004 0.000 0.199 185 Q C 0.178 176.373 176.000 0.325 0.000 0.957 185 Q CA 1.225 57.266 55.803 0.397 0.000 0.857 185 Q CB 0.314 29.257 28.738 0.341 0.000 0.929 185 Q HN 0.761 nan 8.270 nan 0.000 0.453 186 T N -4.270 110.440 114.554 0.261 0.000 2.896 186 T HA 0.272 4.625 4.350 0.004 0.000 0.297 186 T C 0.401 175.179 174.700 0.130 0.000 1.108 186 T CA -0.749 61.460 62.100 0.181 0.000 1.004 186 T CB 1.631 70.586 68.868 0.144 0.000 1.159 186 T HN -0.056 nan 8.240 nan 0.000 0.499 187 E N 1.417 121.668 120.200 0.084 0.000 2.086 187 E HA -0.228 4.125 4.350 0.004 0.000 0.200 187 E C 1.652 178.246 176.600 -0.009 0.000 1.012 187 E CA 2.156 58.574 56.400 0.031 0.000 0.812 187 E CB -0.396 29.320 29.700 0.025 0.000 0.743 187 E HN 0.628 nan 8.360 nan 0.000 0.453 188 N N 1.002 119.713 118.700 0.018 0.000 2.149 188 N HA -0.154 4.589 4.740 0.004 0.000 0.188 188 N C 1.224 176.723 175.510 -0.018 0.000 1.019 188 N CA 1.484 54.538 53.050 0.007 0.000 0.857 188 N CB -0.454 38.058 38.487 0.042 0.000 0.997 188 N HN 0.339 nan 8.380 nan 0.000 0.426 189 D N 0.433 120.840 120.400 0.012 0.000 2.104 189 D HA -0.166 4.476 4.640 0.004 0.000 0.194 189 D C 1.991 177.998 176.300 -0.489 0.000 0.994 189 D CA 0.801 54.792 54.000 -0.014 0.000 0.830 189 D CB -0.161 40.772 40.800 0.221 0.000 0.959 189 D HN 0.316 nan 8.370 nan 0.000 0.452 190 R N 0.116 120.232 120.500 -0.639 0.000 2.070 190 R HA -0.135 4.207 4.340 0.004 0.000 0.233 190 R C 2.258 178.240 176.300 -0.530 0.000 1.137 190 R CA 0.840 56.341 56.100 -0.999 0.000 0.945 190 R CB -0.234 29.832 30.300 -0.390 0.000 0.845 190 R HN 0.049 nan 8.270 nan 0.000 0.430 191 L N 0.616 121.670 121.223 -0.281 0.000 2.083 191 L HA -0.097 4.246 4.340 0.004 0.000 0.209 191 L C 2.464 179.208 176.870 -0.210 0.000 1.083 191 L CA 1.989 56.717 54.840 -0.187 0.000 0.752 191 L CB -1.172 40.825 42.059 -0.102 0.000 0.899 191 L HN 0.290 nan 8.230 nan 0.000 0.433 192 A N -0.994 121.710 122.820 -0.194 0.000 1.877 192 A HA -0.280 4.042 4.320 0.004 0.000 0.216 192 A C 2.295 179.698 177.584 -0.303 0.000 1.186 192 A CA 1.659 53.621 52.037 -0.126 0.000 0.620 192 A CB -1.042 17.992 19.000 0.055 0.000 0.822 192 A HN 0.400 nan 8.150 nan 0.000 0.443 193 F N 0.323 119.743 119.950 -0.884 0.000 2.091 193 F HA -0.209 4.320 4.527 0.004 0.000 0.299 193 F C 1.753 177.184 175.800 -0.615 0.000 1.103 193 F CA 1.786 58.995 58.000 -1.319 0.000 1.228 193 F CB -0.296 37.830 39.000 -1.455 0.000 0.984 193 F HN 0.148 nan 8.300 nan 0.000 0.477 194 L N 0.616 121.491 121.223 -0.581 0.000 2.141 194 L HA -0.185 4.157 4.340 0.004 0.000 0.209 194 L C 2.248 178.872 176.870 -0.410 0.000 1.094 194 L CA 1.564 56.087 54.840 -0.528 0.000 0.763 194 L CB -1.434 40.441 42.059 -0.306 0.000 0.908 194 L HN 0.262 nan 8.230 nan 0.000 0.437 195 D N -1.098 119.116 120.400 -0.310 0.000 2.084 195 D HA -0.188 4.454 4.640 0.004 0.000 0.194 195 D C 2.199 178.388 176.300 -0.185 0.000 0.990 195 D CA 1.685 55.565 54.000 -0.201 0.000 0.826 195 D CB 0.307 41.026 40.800 -0.134 0.000 0.971 195 D HN 0.356 nan 8.370 nan 0.000 0.453 196 C N 0.590 119.765 119.300 -0.209 0.000 2.398 196 C HA -0.166 4.296 4.460 0.004 0.000 0.276 196 C C 2.718 177.631 174.990 -0.128 0.000 1.222 196 C CA 0.101 59.063 59.018 -0.093 0.000 1.746 196 C CB -1.126 26.553 27.740 -0.101 0.000 2.039 196 C HN 0.371 nan 8.230 nan 0.000 0.470 197 L N 1.333 122.322 121.223 -0.389 0.000 2.012 197 L HA -0.133 4.209 4.340 0.004 0.000 0.210 197 L C 2.593 179.317 176.870 -0.243 0.000 1.073 197 L CA 2.088 56.711 54.840 -0.362 0.000 0.748 197 L CB -0.819 40.861 42.059 -0.632 0.000 0.891 197 L HN 0.251 nan 8.230 nan 0.000 0.431 198 S N -0.257 115.302 115.700 -0.234 0.000 2.419 198 S HA -0.140 4.333 4.470 0.004 0.000 0.233 198 S C 1.717 176.256 174.600 -0.103 0.000 1.016 198 S CA 1.059 59.158 58.200 -0.169 0.000 0.974 198 S CB -0.499 62.614 63.200 -0.146 0.000 0.786 198 S HN 0.497 nan 8.310 nan 0.000 0.492 199 N N 1.166 119.831 118.700 -0.059 0.000 2.331 199 N HA 0.112 4.854 4.740 0.004 0.000 0.180 199 N C 1.466 177.002 175.510 0.043 0.000 1.019 199 N CA 0.519 53.569 53.050 -0.001 0.000 0.881 199 N CB -0.185 38.319 38.487 0.029 0.000 0.972 199 N HN 0.349 nan 8.380 nan 0.000 0.435 200 L N -1.091 120.166 121.223 0.057 0.000 2.200 200 L HA 0.075 4.418 4.340 0.004 0.000 0.200 200 L C 0.609 177.489 176.870 0.017 0.000 1.072 200 L CA 0.887 55.797 54.840 0.117 0.000 0.787 200 L CB 0.212 42.400 42.059 0.215 0.000 0.957 200 L HN 0.064 nan 8.230 nan 0.000 0.459 201 T N -0.803 113.656 114.554 -0.159 0.000 2.816 201 T HA 0.347 4.699 4.350 0.004 0.000 0.299 201 T C -0.954 173.562 174.700 -0.306 0.000 1.230 201 T CA -0.799 61.111 62.100 -0.316 0.000 1.007 201 T CB 1.351 69.698 68.868 -0.867 0.000 1.289 201 T HN 0.034 nan 8.240 nan 0.000 0.508 202 R N 1.912 122.250 120.500 -0.270 0.000 2.370 202 R HA 0.380 4.722 4.340 0.004 0.000 0.309 202 R C -0.006 176.157 176.300 -0.229 0.000 1.059 202 R CA -0.335 55.647 56.100 -0.197 0.000 0.981 202 R CB 0.281 30.500 30.300 -0.134 0.000 0.972 202 R HN 0.457 nan 8.270 nan 0.000 0.437 203 V N 0.712 120.521 119.914 -0.176 0.000 2.384 203 V HA 0.364 4.486 4.120 0.004 0.000 0.287 203 V C -0.105 175.942 176.094 -0.078 0.000 1.020 203 V CA -0.540 61.681 62.300 -0.132 0.000 0.850 203 V CB 1.794 33.536 31.823 -0.135 0.000 0.987 203 V HN 0.678 nan 8.190 nan 0.000 0.436 204 T N 4.595 119.113 114.554 -0.059 0.000 2.817 204 T HA 0.480 4.832 4.350 0.004 0.000 0.293 204 T C 0.198 174.882 174.700 -0.027 0.000 0.964 204 T CA -0.043 62.030 62.100 -0.044 0.000 1.085 204 T CB 0.974 69.815 68.868 -0.045 0.000 0.921 204 T HN 0.889 nan 8.240 nan 0.000 0.502 205 T N 3.028 117.572 114.554 -0.017 0.000 3.009 205 T HA 0.243 4.596 4.350 0.004 0.000 0.346 205 T C 1.224 175.889 174.700 -0.058 0.000 1.092 205 T CA -0.835 61.255 62.100 -0.017 0.000 1.080 205 T CB 0.562 69.478 68.868 0.080 0.000 1.037 205 T HN 0.664 nan 8.240 nan 0.000 0.487 206 R N 0.898 121.345 120.500 -0.088 0.000 2.300 206 R HA 0.433 4.776 4.340 0.004 0.000 0.199 206 R C 0.616 176.869 176.300 -0.080 0.000 0.920 206 R CA -0.227 55.830 56.100 -0.072 0.000 1.046 206 R CB 0.424 30.685 30.300 -0.064 0.000 0.984 206 R HN 0.293 nan 8.270 nan 0.000 0.493 207 S N -0.397 115.235 115.700 -0.113 0.000 2.618 207 S HA 0.613 5.085 4.470 0.004 0.000 0.277 207 S C -1.256 173.269 174.600 -0.124 0.000 1.138 207 S CA -0.497 57.639 58.200 -0.107 0.000 0.844 207 S CB 1.767 64.899 63.200 -0.113 0.000 1.127 207 S HN 0.400 nan 8.310 nan 0.000 0.474 208 A N 2.240 125.006 122.820 -0.089 0.000 2.573 208 A HA 0.284 4.607 4.320 0.004 0.000 0.250 208 A C 0.542 178.048 177.584 -0.131 0.000 1.049 208 A CA 0.795 52.786 52.037 -0.077 0.000 0.767 208 A CB -0.852 18.116 19.000 -0.053 0.000 0.965 208 A HN 0.967 nan 8.150 nan 0.000 0.514 209 K N 0.028 120.342 120.400 -0.143 0.000 3.129 209 K HA -0.146 4.177 4.320 0.004 0.000 0.273 209 K C 0.016 176.283 176.600 -0.554 0.000 1.123 209 K CA 1.117 57.294 56.287 -0.183 0.000 0.800 209 K CB -1.883 30.604 32.500 -0.022 0.000 1.238 209 K HN 0.797 nan 8.250 nan 0.000 0.492 210 S N 0.488 115.677 115.700 -0.852 0.000 2.647 210 S HA 0.462 4.934 4.470 0.004 0.000 0.300 210 S C -0.996 173.084 174.600 -0.866 0.000 1.129 210 S CA -0.830 56.923 58.200 -0.745 0.000 1.029 210 S CB 0.737 63.733 63.200 -0.341 0.000 1.007 210 S HN 0.312 nan 8.310 nan 0.000 0.484 211 H N 1.782 120.595 119.070 -0.428 0.000 2.894 211 H HA 0.570 5.129 4.556 0.004 0.000 0.368 211 H C -0.785 174.211 175.328 -0.553 0.000 1.181 211 H CA -0.691 55.017 56.048 -0.565 0.000 1.146 211 H CB 1.841 31.065 29.762 -0.898 0.000 1.839 211 H HN 0.476 nan 8.280 nan 0.000 0.557 212 T N 0.945 115.391 114.554 -0.181 0.000 2.881 212 T HA 0.654 5.006 4.350 0.004 0.000 0.290 212 T C -1.001 173.735 174.700 0.060 0.000 1.000 212 T CA -0.582 61.501 62.100 -0.028 0.000 0.978 212 T CB 1.300 70.160 68.868 -0.014 0.000 0.997 212 T HN 0.765 nan 8.240 nan 0.000 0.443 213 A N 2.745 125.703 122.820 0.229 0.000 2.459 213 A HA 0.630 4.952 4.320 0.004 0.000 0.296 213 A C -0.496 177.221 177.584 0.222 0.000 1.039 213 A CA -0.651 51.412 52.037 0.042 0.000 0.698 213 A CB 0.772 19.765 19.000 -0.012 0.000 1.261 213 A HN 0.949 nan 8.150 nan 0.000 0.405 214 W N 1.777 123.146 121.300 0.115 0.000 5.538 214 W HA -0.251 4.411 4.660 0.003 0.000 0.377 214 W C 1.286 177.859 176.519 0.091 0.000 1.406 214 W CA 1.775 59.172 57.345 0.087 0.000 0.940 214 W CB -1.735 27.773 29.460 0.081 0.000 2.536 214 W HN 2.401 nan 8.180 nan 0.000 1.504 215 G N -0.502 108.439 108.800 0.236 0.000 2.196 215 G HA2 -0.361 3.602 3.960 0.004 0.000 0.268 215 G HA3 -0.361 3.602 3.960 0.004 0.000 0.268 215 G C 0.493 175.515 174.900 0.203 0.000 0.975 215 G CA 0.953 46.160 45.100 0.179 0.000 0.648 215 G HN 0.318 nan 8.290 nan 0.000 0.538 216 K N 0.716 121.292 120.400 0.294 0.000 2.227 216 K HA 0.678 5.000 4.320 0.004 0.000 0.280 216 K C 0.476 177.294 176.600 0.364 0.000 1.041 216 K CA 0.139 56.618 56.287 0.320 0.000 0.905 216 K CB 1.693 34.424 32.500 0.384 0.000 1.068 216 K HN 0.433 nan 8.250 nan 0.000 0.470 217 A N 3.574 126.555 122.820 0.268 0.000 2.327 217 A HA 0.729 5.051 4.320 0.004 0.000 0.283 217 A C -0.586 177.206 177.584 0.347 0.000 1.127 217 A CA -0.394 51.758 52.037 0.192 0.000 0.810 217 A CB -0.190 18.863 19.000 0.089 0.000 1.066 217 A HN 0.718 nan 8.150 nan 0.000 0.492 218 F N -0.695 119.354 119.950 0.164 0.000 2.770 218 F HA 0.776 5.306 4.527 0.004 0.000 0.313 218 F C -0.956 174.967 175.800 0.205 0.000 1.154 218 F CA -1.097 57.022 58.000 0.198 0.000 0.923 218 F CB 1.199 40.363 39.000 0.274 0.000 1.301 218 F HN 0.546 nan 8.300 nan 0.000 0.449 219 R N 0.594 121.296 120.500 0.336 0.000 2.740 219 R HA 0.797 5.139 4.340 0.004 0.000 0.282 219 R C -1.074 175.471 176.300 0.408 0.000 0.969 219 R CA -0.602 55.612 56.100 0.189 0.000 0.918 219 R CB 2.343 32.675 30.300 0.053 0.000 1.175 219 R HN 0.981 nan 8.270 nan 0.000 0.464 220 T N -1.054 113.748 114.554 0.412 0.000 2.908 220 T HA 0.733 5.086 4.350 0.004 0.000 0.290 220 T C -0.726 174.147 174.700 0.289 0.000 1.034 220 T CA -0.796 61.585 62.100 0.467 0.000 1.010 220 T CB 2.144 71.361 68.868 0.582 0.000 1.068 220 T HN 0.478 nan 8.240 nan 0.000 0.481 221 E N 0.330 120.713 120.200 0.305 0.000 2.409 221 E HA 0.543 4.896 4.350 0.004 0.000 0.280 221 E C -2.082 174.544 176.600 0.042 0.000 1.079 221 E CA -0.761 55.670 56.400 0.053 0.000 0.840 221 E CB 1.851 31.463 29.700 -0.147 0.000 1.309 221 E HN 0.633 nan 8.360 nan 0.000 0.447 222 V N 3.155 122.943 119.914 -0.211 0.000 2.417 222 V HA 0.521 4.644 4.120 0.004 0.000 0.291 222 V C -1.102 174.877 176.094 -0.191 0.000 1.024 222 V CA -0.449 61.850 62.300 -0.000 0.000 0.861 222 V CB 1.021 32.888 31.823 0.072 0.000 0.985 222 V HN 0.605 nan 8.190 nan 0.000 0.436 223 Y N 5.863 126.468 120.300 0.508 0.000 2.609 223 Y HA 0.371 4.923 4.550 0.004 0.000 0.350 223 Y C -2.436 173.875 175.900 0.685 0.000 1.050 223 Y CA -2.747 55.670 58.100 0.528 0.000 1.290 223 Y CB 1.509 40.208 38.460 0.399 0.000 1.094 223 Y HN 0.463 nan 8.280 nan 0.000 0.583 224 P HA 0.023 nan 4.420 nan 0.000 0.266 224 P C 0.310 177.777 177.300 0.279 0.000 1.215 224 P CA 0.347 63.701 63.100 0.423 0.000 0.763 224 P CB 1.191 33.056 31.700 0.276 0.000 0.806 225 I N 2.723 123.285 120.570 -0.014 0.000 2.692 225 I HA 0.304 4.476 4.170 0.004 0.000 0.284 225 I C 0.896 176.829 176.117 -0.306 0.000 1.159 225 I CA 0.659 61.535 61.300 -0.707 0.000 1.423 225 I CB 0.559 38.008 38.000 -0.918 0.000 1.380 225 I HN 0.441 nan 8.210 nan 0.000 0.580 226 G N 6.465 115.072 108.800 -0.321 0.000 3.262 226 G HA2 0.638 4.600 3.960 0.004 0.000 0.229 226 G HA3 0.638 4.600 3.960 0.004 0.000 0.229 226 G C -1.496 173.343 174.900 -0.101 0.000 1.280 226 G CA -0.460 44.579 45.100 -0.101 0.000 0.951 226 G HN 0.446 nan 8.290 nan 0.000 0.589 227 I N -0.967 119.590 120.570 -0.022 0.000 3.174 227 I HA 0.391 4.564 4.170 0.004 0.000 0.313 227 I C -0.901 175.231 176.117 0.025 0.000 1.155 227 I CA -1.516 59.785 61.300 0.002 0.000 0.977 227 I CB 2.355 40.369 38.000 0.023 0.000 1.248 227 I HN 0.551 nan 8.210 nan 0.000 0.453 228 E N 4.949 125.170 120.200 0.034 0.000 1.986 228 E HA 0.255 4.608 4.350 0.004 0.000 0.264 228 E C -1.904 174.719 176.600 0.039 0.000 1.023 228 E CA -1.341 55.084 56.400 0.042 0.000 0.834 228 E CB 0.699 30.426 29.700 0.044 0.000 1.111 228 E HN 0.299 nan 8.360 nan 0.000 0.417 229 P HA -0.141 nan 4.420 nan 0.000 0.219 229 P C 0.975 178.291 177.300 0.027 0.000 1.150 229 P CA 0.830 63.947 63.100 0.028 0.000 0.814 229 P CB 0.406 32.117 31.700 0.018 0.000 0.787 230 K N -0.046 120.371 120.400 0.028 0.000 2.025 230 K HA -0.131 4.191 4.320 0.004 0.000 0.207 230 K C 2.127 178.742 176.600 0.026 0.000 1.049 230 K CA 1.374 57.676 56.287 0.025 0.000 0.933 230 K CB -0.987 31.528 32.500 0.026 0.000 0.714 230 K HN 0.064 nan 8.250 nan 0.000 0.438 231 E N 0.703 120.922 120.200 0.032 0.000 2.072 231 E HA -0.088 4.264 4.350 0.004 0.000 0.191 231 E C 1.715 178.333 176.600 0.031 0.000 0.985 231 E CA 1.140 57.559 56.400 0.033 0.000 0.801 231 E CB -0.099 29.624 29.700 0.040 0.000 0.750 231 E HN 0.373 nan 8.360 nan 0.000 0.452 232 I N -1.560 119.032 120.570 0.037 0.000 2.394 232 I HA -0.113 4.059 4.170 0.004 0.000 0.251 232 I C 2.295 178.424 176.117 0.020 0.000 1.136 232 I CA 1.137 62.460 61.300 0.039 0.000 1.425 232 I CB -1.043 36.997 38.000 0.066 0.000 1.079 232 I HN 0.049 nan 8.210 nan 0.000 0.425 233 A N 2.602 125.431 122.820 0.014 0.000 1.859 233 A HA -0.241 4.081 4.320 0.004 0.000 0.217 233 A C 2.454 180.035 177.584 -0.006 0.000 1.198 233 A CA 2.316 54.352 52.037 -0.002 0.000 0.629 233 A CB -0.695 18.308 19.000 0.004 0.000 0.830 233 A HN 0.457 nan 8.150 nan 0.000 0.446 234 K N -0.254 120.149 120.400 0.005 0.000 2.032 234 K HA -0.236 4.086 4.320 0.004 0.000 0.209 234 K C 2.385 178.987 176.600 0.003 0.000 1.048 234 K CA 1.794 58.084 56.287 0.006 0.000 0.927 234 K CB -0.372 32.136 32.500 0.013 0.000 0.712 234 K HN 0.887 nan 8.250 nan 0.000 0.441 235 Q N 0.310 120.114 119.800 0.006 0.000 2.172 235 Q HA -0.004 4.338 4.340 0.004 0.000 0.200 235 Q C 2.061 178.056 176.000 -0.010 0.000 0.964 235 Q CA 1.199 57.003 55.803 0.002 0.000 0.855 235 Q CB -0.286 28.457 28.738 0.008 0.000 0.918 235 Q HN 0.220 nan 8.270 nan 0.000 0.444 236 A N 1.427 124.234 122.820 -0.022 0.000 2.070 236 A HA 0.104 4.426 4.320 0.004 0.000 0.220 236 A C 2.197 179.744 177.584 -0.062 0.000 1.159 236 A CA 1.385 53.387 52.037 -0.058 0.000 0.656 236 A CB -0.429 18.523 19.000 -0.080 0.000 0.800 236 A HN 0.500 nan 8.150 nan 0.000 0.453 237 A N -0.583 122.219 122.820 -0.031 0.000 2.308 237 A HA 0.495 4.817 4.320 0.004 0.000 0.217 237 A C 1.360 178.960 177.584 0.027 0.000 1.216 237 A CA 0.584 52.616 52.037 -0.009 0.000 0.864 237 A CB -0.660 18.332 19.000 -0.014 0.000 0.902 237 A HN 0.654 nan 8.150 nan 0.000 0.499 238 G N 0.624 109.438 108.800 0.022 0.000 2.636 238 G HA2 0.441 4.403 3.960 0.004 0.000 0.246 238 G HA3 0.441 4.403 3.960 0.004 0.000 0.246 238 G C -2.646 172.278 174.900 0.040 0.000 1.216 238 G CA -0.865 44.250 45.100 0.024 0.000 0.854 238 G HN 0.166 nan 8.290 nan 0.000 0.572 239 P HA 0.159 nan 4.420 nan 0.000 0.269 239 P C -0.044 177.263 177.300 0.011 0.000 1.209 239 P CA -0.257 62.853 63.100 0.017 0.000 0.776 239 P CB 0.659 32.359 31.700 0.000 0.000 0.876 240 L N 4.374 125.593 121.223 -0.007 0.000 2.417 240 L HA 0.299 4.642 4.340 0.004 0.000 0.268 240 L C -1.710 175.140 176.870 -0.033 0.000 1.158 240 L CA -1.875 52.951 54.840 -0.024 0.000 0.819 240 L CB -0.060 41.951 42.059 -0.079 0.000 1.112 240 L HN 0.302 nan 8.230 nan 0.000 0.458 241 P HA 0.028 nan 4.420 nan 0.000 0.266 241 P C -2.196 175.083 177.300 -0.036 0.000 1.193 241 P CA -1.020 62.060 63.100 -0.032 0.000 0.770 241 P CB -0.041 31.642 31.700 -0.029 0.000 0.836 242 P HA -0.186 nan 4.420 nan 0.000 0.216 242 P C 1.508 178.788 177.300 -0.034 0.000 1.153 242 P CA 1.775 64.854 63.100 -0.034 0.000 0.858 242 P CB 0.021 31.704 31.700 -0.027 0.000 0.789 243 K N -0.844 119.540 120.400 -0.026 0.000 2.147 243 K HA -0.119 4.203 4.320 0.004 0.000 0.205 243 K C 1.656 178.242 176.600 -0.024 0.000 1.049 243 K CA 1.063 57.339 56.287 -0.018 0.000 0.936 243 K CB -0.393 32.102 32.500 -0.008 0.000 0.722 243 K HN -0.013 nan 8.250 nan 0.000 0.446 244 L N 0.210 121.413 121.223 -0.033 0.000 2.270 244 L HA 0.087 4.429 4.340 0.004 0.000 0.210 244 L C 2.175 178.987 176.870 -0.097 0.000 1.104 244 L CA 1.253 56.061 54.840 -0.053 0.000 0.804 244 L CB -0.736 41.296 42.059 -0.045 0.000 0.937 244 L HN 0.129 nan 8.230 nan 0.000 0.450 245 A N -1.151 121.612 122.820 -0.094 0.000 1.933 245 A HA -0.265 4.057 4.320 0.004 0.000 0.218 245 A C 2.272 179.797 177.584 -0.100 0.000 1.175 245 A CA 1.661 53.627 52.037 -0.118 0.000 0.628 245 A CB -0.405 18.541 19.000 -0.090 0.000 0.814 245 A HN 0.477 nan 8.150 nan 0.000 0.444 246 Q N -0.867 118.893 119.800 -0.067 0.000 1.967 246 Q HA -0.184 4.158 4.340 0.004 0.000 0.202 246 Q C 2.141 178.109 176.000 -0.053 0.000 0.985 246 Q CA 1.740 57.514 55.803 -0.049 0.000 0.839 246 Q CB -0.328 28.393 28.738 -0.029 0.000 0.906 246 Q HN 0.674 nan 8.270 nan 0.000 0.423 247 L N 1.099 122.291 121.223 -0.052 0.000 2.079 247 L HA -0.203 4.140 4.340 0.004 0.000 0.210 247 L C 1.956 178.783 176.870 -0.071 0.000 1.081 247 L CA 2.051 56.861 54.840 -0.049 0.000 0.752 247 L CB -1.197 40.835 42.059 -0.046 0.000 0.896 247 L HN 0.168 nan 8.230 nan 0.000 0.433 248 K N -0.093 120.239 120.400 -0.113 0.000 2.032 248 K HA -0.179 4.143 4.320 0.004 0.000 0.209 248 K C 2.024 178.561 176.600 -0.104 0.000 1.048 248 K CA 1.779 57.978 56.287 -0.147 0.000 0.927 248 K CB -0.244 32.084 32.500 -0.288 0.000 0.712 248 K HN 0.521 nan 8.250 nan 0.000 0.441 249 A N 1.211 123.976 122.820 -0.092 0.000 1.933 249 A HA -0.193 4.130 4.320 0.004 0.000 0.218 249 A C 1.804 179.367 177.584 -0.034 0.000 1.175 249 A CA 1.782 53.783 52.037 -0.060 0.000 0.628 249 A CB -0.410 18.558 19.000 -0.053 0.000 0.814 249 A HN 0.501 nan 8.150 nan 0.000 0.444 250 E N -0.975 119.209 120.200 -0.027 0.000 2.216 250 E HA -0.013 4.340 4.350 0.004 0.000 0.192 250 E C 0.427 177.029 176.600 0.004 0.000 0.988 250 E CA 0.282 56.679 56.400 -0.005 0.000 0.834 250 E CB 0.044 29.746 29.700 0.004 0.000 0.772 250 E HN 0.322 nan 8.360 nan 0.000 0.479 251 L N 1.379 122.598 121.223 -0.007 0.000 2.791 251 L HA 0.072 4.414 4.340 0.004 0.000 0.239 251 L C 1.588 178.463 176.870 0.008 0.000 1.203 251 L CA 0.627 55.471 54.840 0.006 0.000 1.002 251 L CB -0.308 41.744 42.059 -0.011 0.000 1.295 251 L HN 0.090 nan 8.230 nan 0.000 0.504 252 K N -1.122 119.278 120.400 0.001 0.000 2.218 252 K HA -0.146 4.176 4.320 0.004 0.000 0.205 252 K C 0.780 177.389 176.600 0.015 0.000 1.046 252 K CA 1.410 57.699 56.287 0.003 0.000 0.933 252 K CB 0.108 32.606 32.500 -0.003 0.000 0.728 252 K HN 0.189 nan 8.250 nan 0.000 0.454 253 N N 0.824 119.536 118.700 0.020 0.000 2.235 253 N HA 0.127 4.870 4.740 0.004 0.000 0.231 253 N C -1.244 174.286 175.510 0.033 0.000 1.177 253 N CA -0.061 53.002 53.050 0.023 0.000 0.874 253 N CB 1.406 39.902 38.487 0.015 0.000 1.097 253 N HN -0.055 nan 8.380 nan 0.000 0.518 254 V N 1.440 121.382 119.914 0.045 0.000 2.459 254 V HA 0.285 4.407 4.120 0.004 0.000 0.295 254 V C 0.193 176.331 176.094 0.072 0.000 1.029 254 V CA -0.733 61.610 62.300 0.072 0.000 0.874 254 V CB 2.305 34.186 31.823 0.098 0.000 0.985 254 V HN 0.028 nan 8.190 nan 0.000 0.438 255 Q N 3.137 122.987 119.800 0.084 0.000 2.259 255 Q HA 0.370 4.712 4.340 0.004 0.000 0.249 255 Q C -0.549 175.506 176.000 0.092 0.000 0.914 255 Q CA -0.371 55.477 55.803 0.075 0.000 0.904 255 Q CB 1.083 29.854 28.738 0.054 0.000 1.213 255 Q HN 0.617 nan 8.270 nan 0.000 0.428 256 N N 2.691 121.444 118.700 0.088 0.000 2.424 256 N HA 0.361 5.103 4.740 0.004 0.000 0.271 256 N C -0.953 174.633 175.510 0.126 0.000 0.985 256 N CA -0.223 52.892 53.050 0.107 0.000 0.921 256 N CB 1.228 39.774 38.487 0.099 0.000 1.149 256 N HN 0.424 nan 8.380 nan 0.000 0.492 257 I N 2.348 122.992 120.570 0.123 0.000 2.353 257 I HA 0.353 4.525 4.170 0.004 0.000 0.293 257 I C -0.472 175.792 176.117 0.246 0.000 0.992 257 I CA -0.587 60.771 61.300 0.096 0.000 1.268 257 I CB 0.702 38.672 38.000 -0.052 0.000 1.387 257 I HN 0.323 nan 8.210 nan 0.000 0.478 258 F N 4.930 124.911 119.950 0.052 0.000 2.556 258 F HA 0.623 5.153 4.527 0.004 0.000 0.314 258 F C -0.579 175.287 175.800 0.110 0.000 1.106 258 F CA -0.155 57.913 58.000 0.114 0.000 0.911 258 F CB 1.866 40.954 39.000 0.147 0.000 1.190 258 F HN 0.336 nan 8.300 nan 0.000 0.448 259 S N 3.750 119.091 115.700 -0.600 0.000 2.541 259 S HA 0.796 5.269 4.470 0.004 0.000 0.280 259 S C -1.693 172.581 174.600 -0.544 0.000 1.112 259 S CA -0.731 57.267 58.200 -0.337 0.000 0.925 259 S CB 2.051 65.249 63.200 -0.003 0.000 1.067 259 S HN 0.677 nan 8.310 nan 0.000 0.479 260 V N 3.826 123.645 119.914 -0.158 0.000 2.777 260 V HA 0.842 4.965 4.120 0.004 0.000 0.306 260 V C -1.910 174.221 176.094 0.062 0.000 1.112 260 V CA -0.266 61.993 62.300 -0.068 0.000 0.917 260 V CB 1.596 33.442 31.823 0.039 0.000 1.018 260 V HN 1.035 nan 8.190 nan 0.000 0.426 261 E N 4.984 125.218 120.200 0.057 0.000 2.403 261 E HA 0.368 4.721 4.350 0.004 0.000 0.280 261 E C -1.303 175.348 176.600 0.085 0.000 1.101 261 E CA -1.145 55.309 56.400 0.090 0.000 0.856 261 E CB 1.388 31.141 29.700 0.088 0.000 1.303 261 E HN 0.683 nan 8.360 nan 0.000 0.441 262 R N 0.477 121.031 120.500 0.090 0.000 2.638 262 R HA 0.069 4.412 4.340 0.004 0.000 0.268 262 R C 0.342 176.684 176.300 0.070 0.000 1.006 262 R CA -0.034 56.109 56.100 0.072 0.000 1.088 262 R CB 0.247 30.569 30.300 0.037 0.000 0.950 262 R HN 0.421 nan 8.270 nan 0.000 0.419 263 L N 3.703 124.974 121.223 0.080 0.000 2.448 263 L HA 0.042 4.385 4.340 0.004 0.000 0.278 263 L C -0.345 176.591 176.870 0.110 0.000 1.201 263 L CA 0.299 55.192 54.840 0.087 0.000 1.036 263 L CB -0.207 41.917 42.059 0.108 0.000 1.325 263 L HN 0.540 nan 8.230 nan 0.000 0.441 264 D N 1.846 122.267 120.400 0.036 0.000 2.619 264 D HA 0.061 4.704 4.640 0.004 0.000 0.241 264 D C 0.439 176.620 176.300 -0.197 0.000 1.087 264 D CA -0.492 53.459 54.000 -0.081 0.000 0.851 264 D CB 1.486 42.266 40.800 -0.033 0.000 1.474 264 D HN 0.415 nan 8.370 nan 0.000 0.478 265 Y N 1.299 121.490 120.300 -0.183 0.000 2.574 265 Y HA -0.063 4.490 4.550 0.005 0.000 0.294 265 Y C 2.008 177.888 175.900 -0.034 0.000 1.142 265 Y CA 0.842 58.862 58.100 -0.133 0.000 1.314 265 Y CB -0.561 37.783 38.460 -0.193 0.000 0.991 265 Y HN 0.213 nan 8.280 nan 0.000 0.555 266 S N 0.132 115.770 115.700 -0.104 0.000 2.423 266 S HA -0.105 4.368 4.470 0.004 0.000 0.231 266 S C 1.572 176.210 174.600 0.063 0.000 1.014 266 S CA 0.544 58.760 58.200 0.026 0.000 0.965 266 S CB -0.202 62.936 63.200 -0.104 0.000 0.785 266 S HN 0.379 nan 8.310 nan 0.000 0.495 267 K N 1.072 121.496 120.400 0.040 0.000 2.459 267 K HA 0.200 4.522 4.320 0.004 0.000 0.193 267 K C 1.375 177.980 176.600 0.008 0.000 1.030 267 K CA 0.615 56.928 56.287 0.044 0.000 1.026 267 K CB -0.810 31.717 32.500 0.045 0.000 0.809 267 K HN 0.600 nan 8.250 nan 0.000 0.504 268 G N 2.260 111.051 108.800 -0.014 0.000 2.249 268 G HA2 -0.246 3.716 3.960 0.004 0.000 0.273 268 G HA3 -0.246 3.716 3.960 0.004 0.000 0.273 268 G C 0.697 175.552 174.900 -0.075 0.000 1.036 268 G CA 0.111 45.176 45.100 -0.059 0.000 0.824 268 G HN 0.140 nan 8.290 nan 0.000 0.504 269 L N 0.218 121.377 121.223 -0.108 0.000 2.042 269 L HA 0.011 4.354 4.340 0.004 0.000 0.210 269 L C 0.734 177.377 176.870 -0.378 0.000 1.076 269 L CA 2.480 57.191 54.840 -0.215 0.000 0.749 269 L CB -1.777 40.106 42.059 -0.293 0.000 0.893 269 L HN 0.214 nan 8.230 nan 0.000 0.432 270 P HA -0.146 nan 4.420 nan 0.000 0.215 270 P C 1.390 178.661 177.300 -0.049 0.000 1.153 270 P CA 1.096 64.052 63.100 -0.240 0.000 0.853 270 P CB 0.129 31.743 31.700 -0.144 0.000 0.788 271 E N -0.956 119.217 120.200 -0.045 0.000 2.153 271 E HA -0.166 4.187 4.350 0.004 0.000 0.194 271 E C 2.126 178.758 176.600 0.053 0.000 0.988 271 E CA 0.949 57.345 56.400 -0.007 0.000 0.811 271 E CB -0.519 29.129 29.700 -0.086 0.000 0.746 271 E HN 0.073 nan 8.360 nan 0.000 0.466 272 R N -0.648 119.896 120.500 0.072 0.000 2.075 272 R HA -0.075 4.267 4.340 0.004 0.000 0.232 272 R C 1.690 178.200 176.300 0.350 0.000 1.126 272 R CA 1.032 57.224 56.100 0.153 0.000 0.963 272 R CB -0.245 30.172 30.300 0.194 0.000 0.858 272 R HN 0.110 nan 8.270 nan 0.000 0.435 273 F N 0.014 120.040 119.950 0.128 0.000 2.161 273 F HA -0.151 4.379 4.527 0.005 0.000 0.300 273 F C 1.865 177.763 175.800 0.163 0.000 1.089 273 F CA 0.801 58.918 58.000 0.196 0.000 1.282 273 F CB -0.581 38.482 39.000 0.106 0.000 1.010 273 F HN 0.060 nan 8.300 nan 0.000 0.485 274 L N -0.350 121.050 121.223 0.295 0.000 2.109 274 L HA -0.046 4.297 4.340 0.004 0.000 0.207 274 L C 2.540 179.495 176.870 0.142 0.000 1.086 274 L CA 1.608 56.559 54.840 0.185 0.000 0.760 274 L CB -1.686 40.451 42.059 0.130 0.000 0.910 274 L HN 0.082 nan 8.230 nan 0.000 0.437 275 A N -1.811 121.088 122.820 0.133 0.000 1.930 275 A HA -0.267 4.055 4.320 0.004 0.000 0.217 275 A C 2.278 179.921 177.584 0.098 0.000 1.175 275 A CA 1.343 53.433 52.037 0.087 0.000 0.627 275 A CB -0.858 18.169 19.000 0.045 0.000 0.815 275 A HN 0.441 nan 8.150 nan 0.000 0.443 276 Y N 0.676 120.964 120.300 -0.019 0.000 2.200 276 Y HA -0.179 4.374 4.550 0.004 0.000 0.290 276 Y C 2.331 178.206 175.900 -0.041 0.000 1.137 276 Y CA 1.956 60.024 58.100 -0.053 0.000 1.163 276 Y CB -0.446 38.003 38.460 -0.020 0.000 0.988 276 Y HN 0.556 nan 8.280 nan 0.000 0.518 277 E N -0.029 120.146 120.200 -0.041 0.000 2.070 277 E HA -0.270 4.082 4.350 0.004 0.000 0.197 277 E C 2.233 178.743 176.600 -0.150 0.000 1.004 277 E CA 1.434 57.729 56.400 -0.175 0.000 0.805 277 E CB -0.378 29.360 29.700 0.062 0.000 0.744 277 E HN 0.512 nan 8.360 nan 0.000 0.451 278 A N 0.967 123.783 122.820 -0.006 0.000 1.972 278 A HA -0.154 4.169 4.320 0.004 0.000 0.219 278 A C 2.156 179.793 177.584 0.089 0.000 1.169 278 A CA 1.323 53.393 52.037 0.054 0.000 0.635 278 A CB -0.641 18.414 19.000 0.091 0.000 0.810 278 A HN 0.418 nan 8.150 nan 0.000 0.446 279 L N -1.013 120.226 121.223 0.027 0.000 2.046 279 L HA -0.106 4.237 4.340 0.004 0.000 0.208 279 L C 2.036 178.975 176.870 0.115 0.000 1.077 279 L CA 1.617 56.510 54.840 0.088 0.000 0.747 279 L CB -0.372 41.644 42.059 -0.072 0.000 0.896 279 L HN 0.244 nan 8.230 nan 0.000 0.432 280 L N -0.595 120.525 121.223 -0.173 0.000 2.156 280 L HA -0.062 4.280 4.340 0.004 0.000 0.208 280 L C 2.577 179.480 176.870 0.055 0.000 1.095 280 L CA 1.332 56.088 54.840 -0.140 0.000 0.770 280 L CB -1.263 40.336 42.059 -0.767 0.000 0.914 280 L HN 0.332 nan 8.230 nan 0.000 0.439 281 E N 0.115 120.302 120.200 -0.021 0.000 2.046 281 E HA -0.143 4.209 4.350 0.004 0.000 0.190 281 E C 1.946 178.592 176.600 0.076 0.000 0.982 281 E CA 1.062 57.538 56.400 0.128 0.000 0.800 281 E CB 0.196 29.974 29.700 0.130 0.000 0.756 281 E HN 0.422 nan 8.360 nan 0.000 0.449 282 K N -0.965 119.468 120.400 0.055 0.000 2.361 282 K HA 0.045 4.367 4.320 0.004 0.000 0.194 282 K C -0.019 176.349 176.600 -0.386 0.000 1.032 282 K CA 0.115 56.306 56.287 -0.159 0.000 1.048 282 K CB 0.484 32.852 32.500 -0.220 0.000 0.842 282 K HN 0.066 nan 8.250 nan 0.000 0.526 283 Y N 0.777 121.066 120.300 -0.019 0.000 2.562 283 Y HA 0.196 4.748 4.550 0.004 0.000 0.363 283 Y C -1.943 173.847 175.900 -0.184 0.000 0.991 283 Y CA -2.132 55.928 58.100 -0.067 0.000 1.121 283 Y CB 0.905 39.404 38.460 0.065 0.000 1.159 283 Y HN -0.028 nan 8.280 nan 0.000 0.651 284 P HA -0.199 nan 4.420 nan 0.000 0.226 284 P C 0.343 177.329 177.300 -0.524 0.000 1.146 284 P CA 1.310 64.038 63.100 -0.621 0.000 0.773 284 P CB 0.359 31.805 31.700 -0.424 0.000 0.772 285 Q N -1.247 118.355 119.800 -0.331 0.000 2.291 285 Q HA -0.125 4.218 4.340 0.004 0.000 0.205 285 Q C 1.690 177.539 176.000 -0.252 0.000 0.970 285 Q CA 0.998 56.625 55.803 -0.292 0.000 0.876 285 Q CB -0.828 27.721 28.738 -0.315 0.000 0.935 285 Q HN 0.464 nan 8.270 nan 0.000 0.455 286 H N -0.017 119.036 119.070 -0.028 0.000 2.548 286 H HA 0.107 4.666 4.556 0.004 0.000 0.265 286 H C -0.095 175.233 175.328 -0.001 0.000 0.969 286 H CA 0.116 56.180 56.048 0.026 0.000 1.155 286 H CB -0.112 29.710 29.762 0.100 0.000 1.394 286 H HN 0.435 nan 8.280 nan 0.000 0.570 287 H N 0.147 119.134 119.070 -0.138 0.000 3.004 287 H HA 0.109 4.667 4.556 0.004 0.000 0.316 287 H C 1.213 175.977 175.328 -0.941 0.000 1.014 287 H CA 0.392 56.125 56.048 -0.526 0.000 1.454 287 H CB 0.630 30.241 29.762 -0.252 0.000 1.472 287 H HN 0.528 nan 8.280 nan 0.000 0.571 288 G N 3.113 110.681 108.800 -2.053 0.000 2.179 288 G HA2 -0.336 3.627 3.960 0.004 0.000 0.260 288 G HA3 -0.336 3.627 3.960 0.004 0.000 0.260 288 G C 0.910 175.394 174.900 -0.695 0.000 0.977 288 G CA 0.560 44.653 45.100 -1.678 0.000 0.641 288 G HN 0.631 nan 8.290 nan 0.000 0.533 289 K N -0.309 119.877 120.400 -0.357 0.000 2.438 289 K HA 0.476 4.799 4.320 0.004 0.000 0.206 289 K C 0.875 177.534 176.600 0.099 0.000 1.081 289 K CA 0.564 56.817 56.287 -0.058 0.000 1.053 289 K CB 0.744 33.237 32.500 -0.011 0.000 0.908 289 K HN 0.721 nan 8.250 nan 0.000 0.556 290 I N -2.854 117.854 120.570 0.231 0.000 3.264 290 I HA 0.598 4.770 4.170 0.004 0.000 0.315 290 I C -1.534 174.902 176.117 0.532 0.000 1.154 290 I CA -1.466 60.022 61.300 0.314 0.000 0.962 290 I CB 2.356 40.506 38.000 0.249 0.000 1.265 290 I HN -0.238 nan 8.210 nan 0.000 0.463 291 R N 1.923 122.640 120.500 0.363 0.000 2.536 291 R HA 0.387 4.730 4.340 0.004 0.000 0.269 291 R C -2.377 174.008 176.300 0.142 0.000 1.113 291 R CA -0.572 55.692 56.100 0.273 0.000 0.948 291 R CB 1.638 32.017 30.300 0.132 0.000 1.237 291 R HN 0.720 nan 8.270 nan 0.000 0.441 292 Y N 2.926 123.101 120.300 -0.207 0.000 2.331 292 Y HA 0.547 5.099 4.550 0.004 0.000 0.338 292 Y C -1.279 174.477 175.900 -0.240 0.000 0.976 292 Y CA -0.624 57.222 58.100 -0.423 0.000 1.137 292 Y CB 1.938 39.672 38.460 -1.210 0.000 1.172 292 Y HN 0.545 nan 8.280 nan 0.000 0.478 293 T N 7.009 121.492 114.554 -0.119 0.000 2.779 293 T HA 0.298 4.650 4.350 0.004 0.000 0.280 293 T C -1.074 173.373 174.700 -0.421 0.000 0.987 293 T CA -0.552 61.421 62.100 -0.213 0.000 0.966 293 T CB 1.050 69.956 68.868 0.063 0.000 0.933 293 T HN 0.575 nan 8.240 nan 0.000 0.442 294 Q N 3.695 123.222 119.800 -0.456 0.000 2.341 294 Q HA 0.538 4.880 4.340 0.004 0.000 0.268 294 Q C -1.344 174.560 176.000 -0.160 0.000 1.013 294 Q CA -0.397 55.237 55.803 -0.281 0.000 0.798 294 Q CB 0.537 29.238 28.738 -0.062 0.000 1.253 294 Q HN 0.659 nan 8.270 nan 0.000 0.457 295 I N 3.011 123.418 120.570 -0.272 0.000 2.336 295 I HA 0.703 4.876 4.170 0.004 0.000 0.292 295 I C -0.479 175.616 176.117 -0.038 0.000 0.991 295 I CA -0.879 60.318 61.300 -0.172 0.000 1.227 295 I CB 1.669 39.489 38.000 -0.299 0.000 1.366 295 I HN 0.786 nan 8.210 nan 0.000 0.466 296 A N 8.779 131.616 122.820 0.029 0.000 3.007 296 A HA 0.497 4.819 4.320 0.004 0.000 0.314 296 A C -2.716 174.919 177.584 0.085 0.000 1.153 296 A CA -1.176 50.916 52.037 0.092 0.000 0.780 296 A CB 0.288 19.404 19.000 0.193 0.000 1.258 296 A HN 0.355 nan 8.150 nan 0.000 0.460 297 P HA 0.116 nan 4.420 nan 0.000 0.268 297 P C 0.250 177.597 177.300 0.079 0.000 1.205 297 P CA 0.600 63.763 63.100 0.105 0.000 0.771 297 P CB 0.537 32.342 31.700 0.174 0.000 0.858 298 T N 1.957 116.545 114.554 0.056 0.000 2.934 298 T HA 0.146 4.498 4.350 0.004 0.000 0.306 298 T C 0.528 175.228 174.700 -0.000 0.000 1.042 298 T CA 0.772 62.894 62.100 0.036 0.000 1.145 298 T CB -0.185 68.695 68.868 0.022 0.000 0.982 298 T HN 0.389 nan 8.240 nan 0.000 0.544 299 S N 2.727 118.403 115.700 -0.040 0.000 2.557 299 S HA 0.453 4.925 4.470 0.004 0.000 0.291 299 S C -0.058 174.323 174.600 -0.365 0.000 1.116 299 S CA -0.873 57.233 58.200 -0.155 0.000 0.992 299 S CB 0.430 63.533 63.200 -0.162 0.000 1.028 299 S HN 0.775 nan 8.310 nan 0.000 0.484 300 R N 2.232 122.529 120.500 -0.340 0.000 3.336 300 R HA -0.154 4.189 4.340 0.004 0.000 0.260 300 R C 1.073 177.169 176.300 -0.341 0.000 1.032 300 R CA 0.641 56.455 56.100 -0.478 0.000 0.693 300 R CB -2.028 27.601 30.300 -1.119 0.000 1.134 300 R HN 0.809 nan 8.270 nan 0.000 0.433 301 G N -0.173 108.549 108.800 -0.130 0.000 2.679 301 G HA2 -0.177 3.786 3.960 0.004 0.000 0.212 301 G HA3 -0.177 3.786 3.960 0.004 0.000 0.212 301 G C 0.812 175.716 174.900 0.007 0.000 1.137 301 G CA 0.437 45.518 45.100 -0.033 0.000 0.787 301 G HN 0.310 nan 8.290 nan 0.000 0.534 302 D N -0.116 120.282 120.400 -0.002 0.000 2.347 302 D HA 0.051 4.693 4.640 0.004 0.000 0.213 302 D C 0.843 177.168 176.300 0.041 0.000 0.985 302 D CA 0.170 54.188 54.000 0.029 0.000 0.879 302 D CB 0.657 41.480 40.800 0.040 0.000 0.919 302 D HN 0.073 nan 8.370 nan 0.000 0.526 303 V N 1.872 121.814 119.914 0.047 0.000 2.432 303 V HA 0.010 4.133 4.120 0.004 0.000 0.275 303 V C 1.440 177.637 176.094 0.171 0.000 1.043 303 V CA -0.317 62.054 62.300 0.118 0.000 0.925 303 V CB 1.788 33.715 31.823 0.173 0.000 0.985 303 V HN -0.122 nan 8.190 nan 0.000 0.466 304 Q N 5.533 125.402 119.800 0.114 0.000 2.077 304 Q HA -0.227 4.116 4.340 0.004 0.000 0.206 304 Q C 2.090 178.141 176.000 0.085 0.000 0.989 304 Q CA 2.613 58.468 55.803 0.088 0.000 0.853 304 Q CB -0.415 28.356 28.738 0.056 0.000 0.907 304 Q HN 0.927 nan 8.270 nan 0.000 0.418 305 A N -0.958 121.908 122.820 0.075 0.000 1.978 305 A HA -0.203 4.119 4.320 0.004 0.000 0.220 305 A C 1.840 179.420 177.584 -0.007 0.000 1.170 305 A CA 1.663 53.685 52.037 -0.025 0.000 0.636 305 A CB -0.921 17.994 19.000 -0.142 0.000 0.810 305 A HN 0.591 nan 8.150 nan 0.000 0.448 306 Y N -0.260 120.097 120.300 0.095 0.000 2.220 306 Y HA -0.166 4.386 4.550 0.004 0.000 0.291 306 Y C 2.751 178.630 175.900 -0.034 0.000 1.129 306 Y CA 1.668 59.799 58.100 0.051 0.000 1.161 306 Y CB -0.471 37.983 38.460 -0.009 0.000 0.997 306 Y HN 0.394 nan 8.280 nan 0.000 0.522 307 Q N 0.172 120.023 119.800 0.086 0.000 2.077 307 Q HA -0.236 4.107 4.340 0.004 0.000 0.206 307 Q C 1.637 177.533 176.000 -0.172 0.000 0.989 307 Q CA 1.822 57.564 55.803 -0.103 0.000 0.853 307 Q CB -0.243 28.492 28.738 -0.004 0.000 0.907 307 Q HN 0.450 nan 8.270 nan 0.000 0.418 308 D N 0.432 120.827 120.400 -0.008 0.000 2.117 308 D HA -0.156 4.487 4.640 0.004 0.000 0.197 308 D C 1.769 178.062 176.300 -0.012 0.000 0.987 308 D CA 0.866 54.886 54.000 0.034 0.000 0.829 308 D CB -0.207 40.602 40.800 0.014 0.000 0.961 308 D HN 0.173 nan 8.370 nan 0.000 0.460 309 I N 0.518 121.063 120.570 -0.041 0.000 2.394 309 I HA -0.160 4.012 4.170 0.004 0.000 0.251 309 I C 2.276 178.350 176.117 -0.071 0.000 1.136 309 I CA 0.993 62.263 61.300 -0.049 0.000 1.425 309 I CB 0.000 37.983 38.000 -0.029 0.000 1.079 309 I HN -0.173 nan 8.210 nan 0.000 0.425 310 R N -0.585 119.862 120.500 -0.089 0.000 2.073 310 R HA -0.210 4.132 4.340 0.004 0.000 0.234 310 R C 2.386 178.641 176.300 -0.075 0.000 1.134 310 R CA 1.659 57.703 56.100 -0.095 0.000 0.952 310 R CB -0.374 29.840 30.300 -0.144 0.000 0.850 310 R HN 0.450 nan 8.270 nan 0.000 0.433 311 H N 0.137 119.219 119.070 0.020 0.000 2.387 311 H HA -0.148 4.410 4.556 0.004 0.000 0.299 311 H C 1.930 177.245 175.328 -0.020 0.000 1.090 311 H CA 1.725 57.780 56.048 0.012 0.000 1.332 311 H CB -0.264 29.508 29.762 0.016 0.000 1.386 311 H HN 0.454 nan 8.280 nan 0.000 0.516 312 Q N 0.266 120.108 119.800 0.072 0.000 2.084 312 Q HA -0.125 4.218 4.340 0.004 0.000 0.202 312 Q C 2.201 178.153 176.000 -0.079 0.000 0.978 312 Q CA 0.978 56.781 55.803 -0.000 0.000 0.844 312 Q CB -0.059 28.663 28.738 -0.026 0.000 0.898 312 Q HN 0.214 nan 8.270 nan 0.000 0.426 313 L N 1.251 122.372 121.223 -0.170 0.000 2.083 313 L HA -0.153 4.190 4.340 0.004 0.000 0.209 313 L C 1.872 178.559 176.870 -0.305 0.000 1.083 313 L CA 1.876 56.493 54.840 -0.373 0.000 0.752 313 L CB -0.336 41.423 42.059 -0.500 0.000 0.899 313 L HN 0.259 nan 8.230 nan 0.000 0.433 314 E N -1.019 119.096 120.200 -0.142 0.000 2.153 314 E HA -0.235 4.118 4.350 0.004 0.000 0.194 314 E C 1.950 178.562 176.600 0.021 0.000 0.988 314 E CA 1.061 57.454 56.400 -0.012 0.000 0.811 314 E CB -0.251 29.531 29.700 0.137 0.000 0.746 314 E HN 0.516 nan 8.360 nan 0.000 0.466 315 N N 0.777 119.491 118.700 0.023 0.000 2.142 315 N HA -0.178 4.564 4.740 0.004 0.000 0.186 315 N C 1.568 177.110 175.510 0.054 0.000 1.023 315 N CA 0.959 54.031 53.050 0.037 0.000 0.852 315 N CB 0.204 38.710 38.487 0.033 0.000 0.998 315 N HN 0.121 nan 8.380 nan 0.000 0.424 316 E N 0.875 121.119 120.200 0.073 0.000 2.106 316 E HA -0.090 4.262 4.350 0.004 0.000 0.192 316 E C 1.930 178.649 176.600 0.199 0.000 0.984 316 E CA 0.768 57.270 56.400 0.170 0.000 0.806 316 E CB -0.325 29.529 29.700 0.257 0.000 0.750 316 E HN 0.442 nan 8.360 nan 0.000 0.458 317 A N 1.317 124.243 122.820 0.176 0.000 1.877 317 A HA -0.104 4.218 4.320 0.004 0.000 0.216 317 A C 2.523 180.116 177.584 0.016 0.000 1.186 317 A CA 2.029 54.093 52.037 0.045 0.000 0.620 317 A CB -1.191 17.833 19.000 0.040 0.000 0.822 317 A HN 0.341 nan 8.150 nan 0.000 0.443 318 G N -0.766 108.055 108.800 0.035 0.000 2.440 318 G HA2 -0.275 3.688 3.960 0.004 0.000 0.218 318 G HA3 -0.275 3.688 3.960 0.004 0.000 0.218 318 G C 1.767 176.676 174.900 0.016 0.000 1.154 318 G CA 1.115 46.226 45.100 0.019 0.000 0.767 318 G HN 0.564 nan 8.290 nan 0.000 0.552 319 R N -0.054 120.468 120.500 0.037 0.000 2.066 319 R HA 0.060 4.403 4.340 0.004 0.000 0.232 319 R C 2.572 178.901 176.300 0.048 0.000 1.131 319 R CA 1.179 57.302 56.100 0.039 0.000 0.955 319 R CB -0.304 30.030 30.300 0.056 0.000 0.851 319 R HN 0.424 nan 8.270 nan 0.000 0.432 320 I N 1.190 121.807 120.570 0.078 0.000 2.252 320 I HA -0.253 3.919 4.170 0.004 0.000 0.245 320 I C 1.777 177.955 176.117 0.102 0.000 1.102 320 I CA 0.960 62.344 61.300 0.141 0.000 1.385 320 I CB -0.349 37.723 38.000 0.120 0.000 1.064 320 I HN 0.224 nan 8.210 nan 0.000 0.414 321 N N 1.136 119.835 118.700 -0.002 0.000 2.223 321 N HA -0.116 4.626 4.740 0.004 0.000 0.185 321 N C 1.891 177.374 175.510 -0.045 0.000 1.016 321 N CA 1.520 54.535 53.050 -0.060 0.000 0.863 321 N CB -0.614 37.803 38.487 -0.118 0.000 0.983 321 N HN 0.416 nan 8.380 nan 0.000 0.429 322 G N 0.692 109.473 108.800 -0.031 0.000 2.432 322 G HA2 -0.247 3.715 3.960 0.004 0.000 0.219 322 G HA3 -0.247 3.715 3.960 0.004 0.000 0.219 322 G C 1.645 176.503 174.900 -0.070 0.000 1.135 322 G CA 0.774 45.850 45.100 -0.040 0.000 0.767 322 G HN 0.340 nan 8.290 nan 0.000 0.550 323 K N -1.275 119.061 120.400 -0.106 0.000 2.214 323 K HA 0.158 4.480 4.320 0.004 0.000 0.201 323 K C 1.437 177.800 176.600 -0.395 0.000 1.049 323 K CA 0.204 56.324 56.287 -0.278 0.000 0.978 323 K CB 0.114 32.378 32.500 -0.393 0.000 0.842 323 K HN 0.354 nan 8.250 nan 0.000 0.474 324 Y N 0.099 120.370 120.300 -0.047 0.000 2.445 324 Y HA 0.325 4.877 4.550 0.004 0.000 0.247 324 Y C 0.992 176.859 175.900 -0.055 0.000 1.129 324 Y CA -0.341 57.724 58.100 -0.058 0.000 1.251 324 Y CB 0.700 39.090 38.460 -0.117 0.000 1.176 324 Y HN 0.025 nan 8.280 nan 0.000 0.522 325 G N 0.657 109.467 108.800 0.017 0.000 2.594 325 G HA2 0.401 4.363 3.960 0.004 0.000 0.243 325 G HA3 0.401 4.363 3.960 0.004 0.000 0.243 325 G C -0.392 174.573 174.900 0.109 0.000 1.229 325 G CA -0.270 44.818 45.100 -0.019 0.000 0.843 325 G HN 0.229 nan 8.290 nan 0.000 0.578 326 Q N -0.436 119.472 119.800 0.181 0.000 2.496 326 Q HA 0.374 4.716 4.340 0.004 0.000 0.286 326 Q C 1.329 177.411 176.000 0.138 0.000 1.103 326 Q CA -1.035 54.880 55.803 0.188 0.000 0.813 326 Q CB 2.125 31.030 28.738 0.277 0.000 1.444 326 Q HN 0.359 nan 8.270 nan 0.000 0.443 327 L N -0.015 121.274 121.223 0.110 0.000 2.129 327 L HA -0.145 4.198 4.340 0.004 0.000 0.212 327 L C 1.295 178.228 176.870 0.106 0.000 1.087 327 L CA 1.663 56.554 54.840 0.085 0.000 0.757 327 L CB -0.227 41.872 42.059 0.067 0.000 0.896 327 L HN 0.857 nan 8.230 nan 0.000 0.434 328 G N -2.635 106.258 108.800 0.156 0.000 4.144 328 G HA2 0.200 4.162 3.960 0.004 0.000 0.297 328 G HA3 0.200 4.162 3.960 0.004 0.000 0.297 328 G C -1.248 173.841 174.900 0.314 0.000 1.090 328 G CA -0.225 44.983 45.100 0.181 0.000 0.870 328 G HN 0.210 nan 8.290 nan 0.000 0.532 329 W N 1.272 122.617 121.300 0.075 0.000 3.473 329 W HA 0.456 5.118 4.660 0.004 0.000 0.324 329 W C -1.118 175.462 176.519 0.103 0.000 1.099 329 W CA -0.868 56.539 57.345 0.102 0.000 1.277 329 W CB 0.816 30.332 29.460 0.094 0.000 1.216 329 W HN -0.071 nan 8.180 nan 0.000 0.423 330 T N 8.458 122.830 114.554 -0.302 0.000 2.738 330 T HA 0.192 4.545 4.350 0.004 0.000 0.298 330 T C -1.550 172.708 174.700 -0.737 0.000 0.962 330 T CA -0.945 60.883 62.100 -0.452 0.000 0.972 330 T CB 1.422 70.087 68.868 -0.339 0.000 0.928 330 T HN 0.202 nan 8.240 nan 0.000 0.474 331 P HA 0.021 nan 4.420 nan 0.000 0.218 331 P C 0.203 177.433 177.300 -0.116 0.000 1.149 331 P CA 0.625 63.221 63.100 -0.841 0.000 0.817 331 P CB 0.507 31.812 31.700 -0.659 0.000 0.785 332 L N -1.013 120.118 121.223 -0.154 0.000 2.406 332 L HA 0.417 4.760 4.340 0.004 0.000 0.272 332 L C -1.309 175.452 176.870 -0.181 0.000 0.980 332 L CA -1.072 53.638 54.840 -0.218 0.000 0.831 332 L CB 1.408 43.276 42.059 -0.318 0.000 1.253 332 L HN -0.255 nan 8.230 nan 0.000 0.406 333 Y N 4.713 124.814 120.300 -0.331 0.000 2.491 333 Y HA 0.259 4.811 4.550 0.004 0.000 0.334 333 Y C -0.599 175.194 175.900 -0.178 0.000 0.969 333 Y CA -0.396 57.589 58.100 -0.192 0.000 1.241 333 Y CB 0.840 39.221 38.460 -0.131 0.000 1.105 333 Y HN 0.418 nan 8.280 nan 0.000 0.503 334 Y N 4.832 125.045 120.300 -0.145 0.000 2.335 334 Y HA 0.646 5.199 4.550 0.004 0.000 0.339 334 Y C -1.508 174.396 175.900 0.006 0.000 0.987 334 Y CA -1.619 56.440 58.100 -0.068 0.000 1.140 334 Y CB 0.580 39.047 38.460 0.012 0.000 1.173 334 Y HN 0.457 nan 8.280 nan 0.000 0.486 335 L N 7.259 128.239 121.223 -0.405 0.000 2.343 335 L HA 0.355 4.697 4.340 0.004 0.000 0.278 335 L C 0.053 176.668 176.870 -0.425 0.000 0.996 335 L CA -0.502 54.130 54.840 -0.347 0.000 0.831 335 L CB 1.672 43.732 42.059 0.002 0.000 1.232 335 L HN 0.724 nan 8.230 nan 0.000 0.413 336 N N 3.938 122.344 118.700 -0.489 0.000 3.331 336 N HA 0.191 4.934 4.740 0.004 0.000 0.303 336 N C -0.860 174.611 175.510 -0.064 0.000 1.326 336 N CA -0.196 52.695 53.050 -0.266 0.000 1.207 336 N CB 0.440 38.791 38.487 -0.228 0.000 1.477 336 N HN 0.687 nan 8.380 nan 0.000 0.541 337 Q N 0.315 120.133 119.800 0.030 0.000 2.416 337 Q HA 0.152 4.494 4.340 0.004 0.000 0.281 337 Q C -1.422 174.702 176.000 0.206 0.000 1.067 337 Q CA -0.872 54.985 55.803 0.091 0.000 0.809 337 Q CB 1.939 30.712 28.738 0.059 0.000 1.418 337 Q HN 0.413 nan 8.270 nan 0.000 0.411 338 H N 0.649 119.750 119.070 0.051 0.000 2.580 338 H HA 0.474 5.033 4.556 0.004 0.000 0.322 338 H C -1.532 173.826 175.328 0.049 0.000 1.082 338 H CA -0.070 56.033 56.048 0.092 0.000 1.383 338 H CB 0.451 30.221 29.762 0.014 0.000 1.450 338 H HN 0.345 nan 8.280 nan 0.000 0.505 339 F N 2.691 122.260 119.950 -0.635 0.000 2.508 339 F HA 0.165 4.694 4.527 0.004 0.000 0.325 339 F C 0.131 175.594 175.800 -0.562 0.000 1.090 339 F CA -0.989 56.761 58.000 -0.416 0.000 0.945 339 F CB 1.261 40.135 39.000 -0.210 0.000 1.156 339 F HN 0.634 nan 8.300 nan 0.000 0.463 340 D N 2.196 122.525 120.400 -0.119 0.000 2.488 340 D HA -0.030 4.612 4.640 0.004 0.000 0.238 340 D C 1.383 177.668 176.300 -0.025 0.000 1.138 340 D CA 0.478 54.464 54.000 -0.023 0.000 0.873 340 D CB 0.788 41.556 40.800 -0.054 0.000 1.183 340 D HN 0.613 nan 8.370 nan 0.000 0.458 341 R N 3.211 123.717 120.500 0.009 0.000 2.096 341 R HA -0.128 4.215 4.340 0.004 0.000 0.235 341 R C 1.891 178.178 176.300 -0.022 0.000 1.127 341 R CA 1.091 57.192 56.100 0.002 0.000 0.968 341 R CB 0.082 30.416 30.300 0.057 0.000 0.861 341 R HN 0.456 nan 8.270 nan 0.000 0.440 342 K N 0.251 120.646 120.400 -0.008 0.000 2.044 342 K HA -0.212 4.110 4.320 0.004 0.000 0.210 342 K C 2.018 178.588 176.600 -0.050 0.000 1.049 342 K CA 1.611 57.886 56.287 -0.020 0.000 0.927 342 K CB -0.222 32.269 32.500 -0.016 0.000 0.713 342 K HN 0.125 nan 8.250 nan 0.000 0.443 343 L N 1.508 122.700 121.223 -0.051 0.000 2.109 343 L HA -0.012 4.330 4.340 0.004 0.000 0.207 343 L C 0.944 177.729 176.870 -0.141 0.000 1.086 343 L CA 1.151 55.959 54.840 -0.053 0.000 0.760 343 L CB -0.252 41.814 42.059 0.011 0.000 0.910 343 L HN 0.064 nan 8.230 nan 0.000 0.437 347 I N 1.539 121.973 120.570 -0.226 0.000 2.286 347 I HA -0.224 3.948 4.170 0.004 0.000 0.248 347 I C 1.828 177.753 176.117 -0.320 0.000 1.115 347 I CA 1.461 62.545 61.300 -0.360 0.000 1.392 347 I CB -0.208 37.360 38.000 -0.720 0.000 1.065 347 I HN 0.037 nan 8.210 nan 0.000 0.418 348 F N 0.959 120.742 119.950 -0.279 0.000 2.102 348 F HA -0.199 4.331 4.527 0.004 0.000 0.298 348 F C 2.718 178.350 175.800 -0.280 0.000 1.105 348 F CA 1.372 59.284 58.000 -0.147 0.000 1.239 348 F CB -1.103 37.854 39.000 -0.071 0.000 0.991 348 F HN -0.028 nan 8.300 nan 0.000 0.474 349 R N -0.825 119.558 120.500 -0.196 0.000 2.105 349 R HA -0.208 4.134 4.340 0.004 0.000 0.239 349 R C 1.689 177.652 176.300 -0.562 0.000 1.135 349 R CA 1.711 57.520 56.100 -0.485 0.000 0.967 349 R CB -0.502 29.369 30.300 -0.716 0.000 0.861 349 R HN 0.333 nan 8.270 nan 0.000 0.442 350 Y N -0.477 119.777 120.300 -0.077 0.000 2.466 350 Y HA 0.263 4.815 4.550 0.004 0.000 0.272 350 Y C 0.368 176.248 175.900 -0.033 0.000 1.169 350 Y CA -0.558 57.502 58.100 -0.066 0.000 1.285 350 Y CB 0.711 39.119 38.460 -0.086 0.000 1.078 350 Y HN -0.090 nan 8.280 nan 0.000 0.523 351 S N 0.920 116.679 115.700 0.098 0.000 2.545 351 S HA 0.016 4.488 4.470 0.004 0.000 0.275 351 S C 0.606 175.323 174.600 0.195 0.000 1.299 351 S CA -0.596 57.708 58.200 0.174 0.000 1.048 351 S CB 0.753 64.147 63.200 0.323 0.000 0.938 351 S HN 0.358 nan 8.310 nan 0.000 0.496 352 D N 1.012 121.505 120.400 0.155 0.000 2.249 352 D HA 0.031 4.674 4.640 0.004 0.000 0.205 352 D C -0.028 176.361 176.300 0.150 0.000 0.962 352 D CA 1.015 55.089 54.000 0.123 0.000 0.860 352 D CB 0.370 41.215 40.800 0.075 0.000 0.955 352 D HN 0.204 nan 8.370 nan 0.000 0.505 353 V N 0.504 120.498 119.914 0.133 0.000 2.623 353 V HA 0.479 4.601 4.120 0.004 0.000 0.304 353 V C 0.151 176.147 176.094 -0.164 0.000 1.054 353 V CA -1.088 61.216 62.300 0.006 0.000 0.882 353 V CB 2.001 33.792 31.823 -0.053 0.000 1.002 353 V HN 0.018 nan 8.190 nan 0.000 0.424 354 G N 3.821 112.202 108.800 -0.698 0.000 2.322 354 G HA2 0.610 4.572 3.960 0.004 0.000 0.309 354 G HA3 0.610 4.572 3.960 0.004 0.000 0.309 354 G C -0.919 173.682 174.900 -0.497 0.000 1.121 354 G CA -0.427 44.087 45.100 -0.978 0.000 0.886 354 G HN 0.626 nan 8.290 nan 0.000 0.447 355 L N 3.710 124.755 121.223 -0.296 0.000 2.277 355 L HA 0.490 4.832 4.340 0.004 0.000 0.284 355 L C -0.804 175.971 176.870 -0.157 0.000 1.028 355 L CA -0.680 54.026 54.840 -0.223 0.000 0.835 355 L CB 1.506 43.410 42.059 -0.257 0.000 1.215 355 L HN 0.219 nan 8.230 nan 0.000 0.425 356 V N 3.055 122.888 119.914 -0.135 0.000 2.380 356 V HA 0.218 4.340 4.120 0.004 0.000 0.268 356 V C 0.273 176.342 176.094 -0.042 0.000 1.008 356 V CA -0.362 61.894 62.300 -0.074 0.000 0.823 356 V CB 1.264 33.042 31.823 -0.074 0.000 1.053 356 V HN 0.815 nan 8.190 nan 0.000 0.446 357 T N 1.377 115.916 114.554 -0.026 0.000 3.444 357 T HA 0.356 4.708 4.350 0.004 0.000 0.265 357 T C -2.241 172.470 174.700 0.018 0.000 1.537 357 T CA -1.672 60.421 62.100 -0.012 0.000 1.530 357 T CB 0.698 69.543 68.868 -0.037 0.000 0.958 357 T HN 0.395 nan 8.240 nan 0.000 0.684 358 P HA 0.139 nan 4.420 nan 0.000 0.269 358 P C 0.607 177.969 177.300 0.103 0.000 1.215 358 P CA -0.553 62.593 63.100 0.076 0.000 0.780 358 P CB 1.084 32.854 31.700 0.117 0.000 0.898 359 L N 1.293 122.549 121.223 0.055 0.000 2.156 359 L HA 0.071 4.413 4.340 0.004 0.000 0.208 359 L C 1.415 178.341 176.870 0.093 0.000 1.095 359 L CA 1.601 56.450 54.840 0.017 0.000 0.770 359 L CB -1.154 40.880 42.059 -0.042 0.000 0.914 359 L HN 0.547 nan 8.230 nan 0.000 0.439 360 R N -0.928 119.658 120.500 0.144 0.000 2.560 360 R HA 0.351 4.693 4.340 0.004 0.000 0.267 360 R C -1.808 174.638 176.300 0.243 0.000 1.150 360 R CA -0.287 55.914 56.100 0.169 0.000 0.997 360 R CB 1.207 31.582 30.300 0.125 0.000 1.250 360 R HN -0.142 nan 8.270 nan 0.000 0.433 361 D N 2.321 122.851 120.400 0.216 0.000 2.977 361 D HA 0.299 4.941 4.640 0.004 0.000 0.220 361 D C -0.149 176.269 176.300 0.196 0.000 1.267 361 D CA -0.166 53.975 54.000 0.234 0.000 0.884 361 D CB 1.934 42.858 40.800 0.207 0.000 1.667 361 D HN 0.639 nan 8.370 nan 0.000 0.536 365 L N 1.393 122.686 121.223 0.117 0.000 2.240 365 L HA 0.027 4.370 4.340 0.004 0.000 0.211 365 L C 2.168 179.102 176.870 0.107 0.000 1.106 365 L CA 0.655 55.552 54.840 0.095 0.000 0.793 365 L CB 0.012 42.124 42.059 0.088 0.000 0.927 365 L HN 0.290 nan 8.230 nan 0.000 0.446 366 V N 0.603 120.596 119.914 0.131 0.000 2.324 366 V HA -0.360 3.762 4.120 0.004 0.000 0.250 366 V C 2.814 178.908 176.094 -0.001 0.000 1.060 366 V CA 1.977 64.361 62.300 0.140 0.000 1.042 366 V CB -0.767 31.164 31.823 0.181 0.000 0.650 366 V HN 0.514 nan 8.190 nan 0.000 0.450 367 A N -0.413 122.413 122.820 0.009 0.000 1.883 367 A HA -0.272 4.051 4.320 0.004 0.000 0.217 367 A C 2.287 179.880 177.584 0.013 0.000 1.186 367 A CA 2.168 54.197 52.037 -0.013 0.000 0.624 367 A CB -0.436 18.568 19.000 0.007 0.000 0.822 367 A HN 0.571 nan 8.150 nan 0.000 0.444 368 K N -0.531 119.886 120.400 0.029 0.000 2.103 368 K HA -0.106 4.216 4.320 0.004 0.000 0.204 368 K C 1.966 178.583 176.600 0.029 0.000 1.052 368 K CA 1.423 57.728 56.287 0.029 0.000 0.945 368 K CB -0.155 32.365 32.500 0.032 0.000 0.722 368 K HN 0.611 nan 8.250 nan 0.000 0.443 369 E N 0.031 120.261 120.200 0.049 0.000 2.110 369 E HA -0.224 4.128 4.350 0.004 0.000 0.193 369 E C 1.783 178.377 176.600 -0.011 0.000 0.988 369 E CA 1.182 57.645 56.400 0.105 0.000 0.804 369 E CB -0.147 29.734 29.700 0.301 0.000 0.745 369 E HN 0.323 nan 8.360 nan 0.000 0.458 370 Y N 0.940 120.986 120.300 -0.423 0.000 2.145 370 Y HA -0.262 4.290 4.550 0.004 0.000 0.286 370 Y C 2.346 178.144 175.900 -0.170 0.000 1.145 370 Y CA 1.609 59.344 58.100 -0.608 0.000 1.148 370 Y CB -0.208 37.862 38.460 -0.650 0.000 0.981 370 Y HN 0.003 nan 8.280 nan 0.000 0.507 371 V N 0.292 120.185 119.914 -0.036 0.000 2.427 371 V HA -0.152 3.970 4.120 0.004 0.000 0.248 371 V C 2.140 178.263 176.094 0.048 0.000 1.051 371 V CA 2.024 64.332 62.300 0.013 0.000 1.048 371 V CB -1.238 30.609 31.823 0.039 0.000 0.666 371 V HN 0.441 nan 8.190 nan 0.000 0.456 372 A N -0.063 122.762 122.820 0.007 0.000 2.067 372 A HA 0.296 4.618 4.320 0.004 0.000 0.219 372 A C 2.329 179.923 177.584 0.018 0.000 1.158 372 A CA 1.691 53.745 52.037 0.029 0.000 0.661 372 A CB -0.740 18.277 19.000 0.029 0.000 0.801 372 A HN 1.052 nan 8.150 nan 0.000 0.452 373 A N -1.402 121.399 122.820 -0.033 0.000 2.132 373 A HA 0.181 4.503 4.320 0.004 0.000 0.213 373 A C 0.992 178.465 177.584 -0.184 0.000 1.154 373 A CA 0.019 52.017 52.037 -0.065 0.000 0.753 373 A CB -0.067 18.952 19.000 0.033 0.000 0.826 373 A HN 0.416 nan 8.150 nan 0.000 0.469 374 Q N 1.237 120.888 119.800 -0.248 0.000 2.392 374 Q HA 0.085 4.427 4.340 0.004 0.000 0.262 374 Q C -0.599 175.208 176.000 -0.321 0.000 1.003 374 Q CA -0.044 55.528 55.803 -0.385 0.000 0.888 374 Q CB 0.383 28.774 28.738 -0.577 0.000 1.260 374 Q HN 0.393 nan 8.270 nan 0.000 0.435 375 D N 3.815 124.022 120.400 -0.322 0.000 2.349 375 D HA 0.027 4.670 4.640 0.004 0.000 0.266 375 D C -1.538 174.604 176.300 -0.264 0.000 1.293 375 D CA -1.717 52.144 54.000 -0.231 0.000 0.926 375 D CB 0.834 41.519 40.800 -0.191 0.000 1.090 375 D HN 0.162 nan 8.370 nan 0.000 0.502 376 P HA -0.167 nan 4.420 nan 0.000 0.218 376 P C 0.869 178.113 177.300 -0.094 0.000 1.146 376 P CA 1.066 64.092 63.100 -0.124 0.000 0.813 376 P CB 0.133 31.850 31.700 0.029 0.000 0.778 377 A N -1.280 121.493 122.820 -0.079 0.000 2.119 377 A HA -0.041 4.281 4.320 0.004 0.000 0.216 377 A C 1.322 178.869 177.584 -0.061 0.000 1.152 377 A CA 0.948 52.954 52.037 -0.051 0.000 0.708 377 A CB -0.726 18.254 19.000 -0.033 0.000 0.805 377 A HN 0.191 nan 8.150 nan 0.000 0.460 378 N N -0.538 118.101 118.700 -0.102 0.000 2.700 378 N HA 0.207 4.949 4.740 0.004 0.000 0.242 378 N C -3.339 172.085 175.510 -0.144 0.000 1.541 378 N CA -1.317 51.679 53.050 -0.090 0.000 0.764 378 N CB 1.172 39.628 38.487 -0.052 0.000 1.319 378 N HN 0.064 nan 8.380 nan 0.000 0.518 379 P HA 0.366 nan 4.420 nan 0.000 0.284 379 P C 0.608 177.833 177.300 -0.126 0.000 1.258 379 P CA -0.106 62.817 63.100 -0.295 0.000 0.824 379 P CB 1.275 32.656 31.700 -0.531 0.000 1.038 380 G N 0.777 109.523 108.800 -0.090 0.000 2.588 380 G HA2 0.436 4.399 3.960 0.004 0.000 0.278 380 G HA3 0.436 4.399 3.960 0.004 0.000 0.278 380 G C -0.764 174.241 174.900 0.174 0.000 1.307 380 G CA -0.494 44.660 45.100 0.091 0.000 1.016 380 G HN 0.384 nan 8.290 nan 0.000 0.503 381 V N 0.075 120.113 119.914 0.205 0.000 2.555 381 V HA 0.374 4.496 4.120 0.004 0.000 0.302 381 V C -0.432 175.721 176.094 0.098 0.000 1.038 381 V CA -0.753 61.629 62.300 0.136 0.000 0.887 381 V CB 1.535 33.386 31.823 0.047 0.000 0.991 381 V HN 0.582 nan 8.190 nan 0.000 0.434 382 L N 5.948 127.219 121.223 0.080 0.000 2.265 382 L HA 0.564 4.906 4.340 0.004 0.000 0.288 382 L C -0.345 176.476 176.870 -0.081 0.000 1.058 382 L CA 0.289 55.095 54.840 -0.057 0.000 0.809 382 L CB 1.318 43.400 42.059 0.038 0.000 1.179 382 L HN 0.469 nan 8.230 nan 0.000 0.429 383 V N 6.975 126.805 119.914 -0.140 0.000 2.370 383 V HA 0.450 4.572 4.120 0.004 0.000 0.283 383 V C -0.158 175.871 176.094 -0.109 0.000 1.023 383 V CA -0.552 61.682 62.300 -0.110 0.000 0.857 383 V CB 1.401 33.150 31.823 -0.123 0.000 0.985 383 V HN 0.625 nan 8.190 nan 0.000 0.443 384 L N 4.000 125.175 121.223 -0.080 0.000 2.410 384 L HA 0.526 4.868 4.340 0.004 0.000 0.270 384 L C 0.311 177.140 176.870 -0.068 0.000 0.983 384 L CA -0.268 54.533 54.840 -0.065 0.000 0.822 384 L CB 2.373 44.403 42.059 -0.049 0.000 1.285 384 L HN 0.733 nan 8.230 nan 0.000 0.409 385 S N 2.671 118.339 115.700 -0.053 0.000 2.549 385 S HA 0.012 4.484 4.470 0.004 0.000 0.286 385 S C 1.150 175.664 174.600 -0.144 0.000 1.314 385 S CA -0.060 58.096 58.200 -0.073 0.000 1.062 385 S CB 0.949 64.161 63.200 0.021 0.000 0.865 385 S HN 0.778 nan 8.310 nan 0.000 0.498 386 Q N 3.291 122.898 119.800 -0.322 0.000 2.439 386 Q HA -0.099 4.244 4.340 0.004 0.000 0.211 386 Q C 0.328 176.071 176.000 -0.429 0.000 0.978 386 Q CA 1.476 57.032 55.803 -0.411 0.000 0.897 386 Q CB -0.407 28.006 28.738 -0.543 0.000 0.956 386 Q HN 0.815 nan 8.270 nan 0.000 0.483 387 F N 1.071 121.038 119.950 0.028 0.000 2.765 387 F HA 0.396 4.926 4.527 0.005 0.000 0.302 387 F C 0.891 176.713 175.800 0.037 0.000 1.111 387 F CA -0.564 57.452 58.000 0.026 0.000 1.359 387 F CB 0.105 39.127 39.000 0.036 0.000 1.097 387 F HN 0.048 nan 8.300 nan 0.000 0.577 388 A N 0.253 123.152 122.820 0.132 0.000 2.328 388 A HA 0.548 4.870 4.320 0.004 0.000 0.284 388 A C 1.763 179.411 177.584 0.107 0.000 1.160 388 A CA 0.178 52.290 52.037 0.125 0.000 0.818 388 A CB 0.259 19.313 19.000 0.090 0.000 1.087 388 A HN 0.418 nan 8.150 nan 0.000 0.504 389 G N 2.098 110.976 108.800 0.131 0.000 2.545 389 G HA2 -0.186 3.776 3.960 0.004 0.000 0.222 389 G HA3 -0.186 3.776 3.960 0.004 0.000 0.222 389 G C 1.531 176.493 174.900 0.104 0.000 1.126 389 G CA 1.546 46.723 45.100 0.129 0.000 0.754 389 G HN 1.362 nan 8.290 nan 0.000 0.583 390 A N 0.867 123.743 122.820 0.093 0.000 2.076 390 A HA 0.258 4.580 4.320 0.004 0.000 0.220 390 A C 2.730 180.341 177.584 0.045 0.000 1.160 390 A CA 2.056 54.135 52.037 0.070 0.000 0.653 390 A CB -0.553 18.483 19.000 0.060 0.000 0.801 390 A HN 0.933 nan 8.150 nan 0.000 0.455 391 A N 0.309 123.148 122.820 0.032 0.000 2.067 391 A HA -0.153 4.170 4.320 0.004 0.000 0.219 391 A C 1.778 179.369 177.584 0.011 0.000 1.158 391 A CA 1.395 53.435 52.037 0.004 0.000 0.661 391 A CB -0.525 18.456 19.000 -0.031 0.000 0.801 391 A HN 0.584 nan 8.150 nan 0.000 0.452 392 N N 0.453 119.173 118.700 0.034 0.000 2.289 392 N HA -0.158 4.584 4.740 0.004 0.000 0.184 392 N C 1.625 177.157 175.510 0.037 0.000 1.016 392 N CA 1.656 54.729 53.050 0.038 0.000 0.872 392 N CB -0.166 38.357 38.487 0.061 0.000 0.973 392 N HN 0.918 nan 8.380 nan 0.000 0.433 393 E N 0.047 120.271 120.200 0.041 0.000 2.372 393 E HA 0.059 4.411 4.350 0.004 0.000 0.201 393 E C 0.640 177.250 176.600 0.017 0.000 0.938 393 E CA -0.030 56.390 56.400 0.034 0.000 0.944 393 E CB -0.124 29.607 29.700 0.050 0.000 0.937 393 E HN 0.152 nan 8.360 nan 0.000 0.495 394 L N 2.613 123.844 121.223 0.014 0.000 2.934 394 L HA 0.190 4.533 4.340 0.004 0.000 0.233 394 L C 1.241 178.109 176.870 -0.003 0.000 1.358 394 L CA -0.148 54.694 54.840 0.003 0.000 1.233 394 L CB 0.050 42.113 42.059 0.007 0.000 1.594 394 L HN 0.107 nan 8.230 nan 0.000 0.439 395 T N -0.992 113.560 114.554 -0.003 0.000 3.025 395 T HA -0.102 4.250 4.350 0.004 0.000 0.270 395 T C 1.676 176.371 174.700 -0.009 0.000 1.126 395 T CA 1.338 63.434 62.100 -0.007 0.000 1.105 395 T CB 0.098 68.963 68.868 -0.003 0.000 0.884 395 T HN 0.416 nan 8.240 nan 0.000 0.522 396 S N 0.619 116.315 115.700 -0.007 0.000 2.540 396 S HA 0.520 4.992 4.470 0.004 0.000 0.218 396 S C 0.830 175.431 174.600 0.002 0.000 0.977 396 S CA -0.374 57.824 58.200 -0.003 0.000 0.918 396 S CB 0.300 63.498 63.200 -0.003 0.000 0.806 396 S HN 0.579 nan 8.310 nan 0.000 0.496 397 A N 1.403 124.222 122.820 -0.001 0.000 2.327 397 A HA 0.488 4.810 4.320 0.004 0.000 0.255 397 A C -0.065 177.510 177.584 -0.015 0.000 1.099 397 A CA -0.293 51.742 52.037 -0.003 0.000 0.801 397 A CB -0.027 18.967 19.000 -0.010 0.000 1.062 397 A HN 0.260 nan 8.150 nan 0.000 0.496 398 L N 2.008 123.217 121.223 -0.022 0.000 2.363 398 L HA 0.176 4.518 4.340 0.004 0.000 0.286 398 L C -0.128 176.715 176.870 -0.045 0.000 1.106 398 L CA 0.079 54.900 54.840 -0.031 0.000 0.859 398 L CB -0.341 41.697 42.059 -0.035 0.000 1.223 398 L HN 0.368 nan 8.230 nan 0.000 0.446 399 I N 5.123 125.666 120.570 -0.046 0.000 2.416 399 I HA 0.333 4.505 4.170 0.004 0.000 0.288 399 I C 0.361 176.435 176.117 -0.072 0.000 1.051 399 I CA -0.204 61.057 61.300 -0.065 0.000 1.375 399 I CB 1.187 39.145 38.000 -0.069 0.000 1.407 399 I HN 0.291 nan 8.210 nan 0.000 0.516 400 V N 3.283 123.143 119.914 -0.090 0.000 3.130 400 V HA 0.549 4.671 4.120 0.004 0.000 0.310 400 V C -0.505 175.525 176.094 -0.106 0.000 1.158 400 V CA -1.079 61.176 62.300 -0.075 0.000 1.029 400 V CB 2.179 33.972 31.823 -0.050 0.000 1.057 400 V HN 0.809 nan 8.190 nan 0.000 0.436 401 N N 2.871 121.542 118.700 -0.048 0.000 2.485 401 N HA 0.463 5.206 4.740 0.004 0.000 0.243 401 N C -1.756 173.816 175.510 0.103 0.000 0.987 401 N CA -1.908 51.160 53.050 0.029 0.000 0.940 401 N CB 2.017 40.565 38.487 0.101 0.000 1.122 401 N HN 0.618 nan 8.380 nan 0.000 0.509 402 P HA -0.120 nan 4.420 nan 0.000 0.230 402 P C 0.120 177.361 177.300 -0.098 0.000 1.158 402 P CA 0.988 64.064 63.100 -0.040 0.000 0.769 402 P CB -0.056 31.572 31.700 -0.120 0.000 0.807 403 Y N -0.283 120.103 120.300 0.144 0.000 2.578 403 Y HA 0.057 4.609 4.550 0.004 0.000 0.297 403 Y C 0.969 176.914 175.900 0.075 0.000 1.176 403 Y CA 0.292 58.450 58.100 0.097 0.000 1.315 403 Y CB -0.171 38.346 38.460 0.094 0.000 1.031 403 Y HN -0.068 nan 8.280 nan 0.000 0.524 404 D N 0.548 121.056 120.400 0.180 0.000 2.462 404 D HA 0.081 4.724 4.640 0.004 0.000 0.249 404 D C 1.210 177.561 176.300 0.084 0.000 1.117 404 D CA -0.414 53.660 54.000 0.124 0.000 0.900 404 D CB 0.512 41.378 40.800 0.111 0.000 1.039 404 D HN 0.241 nan 8.370 nan 0.000 0.516 405 R N 2.392 122.940 120.500 0.079 0.000 2.127 405 R HA -0.146 4.197 4.340 0.004 0.000 0.238 405 R C 0.109 176.451 176.300 0.070 0.000 1.134 405 R CA 1.021 57.161 56.100 0.067 0.000 0.975 405 R CB -0.111 30.234 30.300 0.075 0.000 0.865 405 R HN 0.189 nan 8.270 nan 0.000 0.447 406 D N 1.049 121.497 120.400 0.080 0.000 2.149 406 D HA -0.132 4.510 4.640 0.004 0.000 0.201 406 D C 1.787 178.140 176.300 0.088 0.000 0.972 406 D CA 1.090 55.147 54.000 0.096 0.000 0.835 406 D CB -0.204 40.649 40.800 0.089 0.000 0.966 406 D HN 0.496 nan 8.370 nan 0.000 0.476 407 E N 0.549 120.789 120.200 0.066 0.000 2.110 407 E HA -0.138 4.214 4.350 0.004 0.000 0.193 407 E C 1.947 178.562 176.600 0.024 0.000 0.988 407 E CA 0.770 57.198 56.400 0.047 0.000 0.804 407 E CB 0.251 29.976 29.700 0.041 0.000 0.745 407 E HN 0.010 nan 8.360 nan 0.000 0.458 408 V N 1.079 121.004 119.914 0.019 0.000 2.379 408 V HA -0.209 3.914 4.120 0.004 0.000 0.245 408 V C 2.461 178.537 176.094 -0.031 0.000 1.044 408 V CA 1.592 63.884 62.300 -0.014 0.000 1.036 408 V CB -0.743 31.070 31.823 -0.017 0.000 0.664 408 V HN 0.417 nan 8.190 nan 0.000 0.453 409 A N 0.346 123.167 122.820 0.002 0.000 1.883 409 A HA -0.198 4.124 4.320 0.004 0.000 0.217 409 A C 2.432 179.934 177.584 -0.138 0.000 1.186 409 A CA 2.366 54.385 52.037 -0.029 0.000 0.624 409 A CB -0.861 18.199 19.000 0.100 0.000 0.822 409 A HN 0.583 nan 8.150 nan 0.000 0.444 410 A N -0.394 122.418 122.820 -0.012 0.000 1.933 410 A HA 0.178 4.500 4.320 0.004 0.000 0.218 410 A C 2.478 180.016 177.584 -0.077 0.000 1.175 410 A CA 2.058 54.091 52.037 -0.007 0.000 0.628 410 A CB -0.918 18.151 19.000 0.114 0.000 0.814 410 A HN 1.081 nan 8.150 nan 0.000 0.444 411 A N -0.333 122.449 122.820 -0.063 0.000 1.930 411 A HA 0.040 4.362 4.320 0.004 0.000 0.217 411 A C 2.132 179.651 177.584 -0.107 0.000 1.175 411 A CA 1.287 53.283 52.037 -0.068 0.000 0.627 411 A CB -0.539 18.427 19.000 -0.056 0.000 0.815 411 A HN 0.462 nan 8.150 nan 0.000 0.443 412 L N -0.520 120.616 121.223 -0.145 0.000 2.042 412 L HA -0.230 4.113 4.340 0.004 0.000 0.210 412 L C 2.410 179.145 176.870 -0.226 0.000 1.076 412 L CA 1.944 56.676 54.840 -0.178 0.000 0.749 412 L CB -0.552 41.399 42.059 -0.179 0.000 0.893 412 L HN 0.521 nan 8.230 nan 0.000 0.432 413 D N -0.089 120.126 120.400 -0.308 0.000 2.117 413 D HA -0.233 4.409 4.640 0.004 0.000 0.198 413 D C 2.321 178.561 176.300 -0.101 0.000 0.982 413 D CA 1.099 54.931 54.000 -0.280 0.000 0.828 413 D CB 0.071 40.539 40.800 -0.553 0.000 0.967 413 D HN 0.055 nan 8.370 nan 0.000 0.464 414 R N -0.115 120.337 120.500 -0.079 0.000 2.081 414 R HA -0.073 4.269 4.340 0.004 0.000 0.235 414 R C 2.162 178.446 176.300 -0.027 0.000 1.131 414 R CA 1.387 57.473 56.100 -0.025 0.000 0.960 414 R CB -0.355 29.936 30.300 -0.015 0.000 0.856 414 R HN 0.202 nan 8.270 nan 0.000 0.436 415 A N 1.047 123.836 122.820 -0.052 0.000 1.902 415 A HA -0.127 4.196 4.320 0.004 0.000 0.217 415 A C 2.159 179.722 177.584 -0.034 0.000 1.181 415 A CA 1.270 53.283 52.037 -0.041 0.000 0.623 415 A CB -0.509 18.455 19.000 -0.060 0.000 0.818 415 A HN 0.371 nan 8.150 nan 0.000 0.443 416 L N -0.087 121.097 121.223 -0.066 0.000 2.275 416 L HA -0.022 4.320 4.340 0.004 0.000 0.215 416 L C 1.590 178.466 176.870 0.010 0.000 1.119 416 L CA 1.055 55.862 54.840 -0.055 0.000 0.790 416 L CB -0.579 41.374 42.059 -0.176 0.000 0.919 416 L HN 0.624 nan 8.230 nan 0.000 0.443 420 L N 2.239 123.469 121.223 0.012 0.000 2.042 420 L HA 0.148 4.490 4.340 0.004 0.000 0.210 420 L C 2.709 179.585 176.870 0.010 0.000 1.076 420 L CA 2.971 57.815 54.840 0.007 0.000 0.749 420 L CB -1.220 40.842 42.059 0.004 0.000 0.893 420 L HN 1.038 nan 8.230 nan 0.000 0.432 421 A N -1.071 121.756 122.820 0.012 0.000 1.902 421 A HA -0.259 4.064 4.320 0.004 0.000 0.217 421 A C 2.346 179.941 177.584 0.018 0.000 1.181 421 A CA 1.787 53.832 52.037 0.014 0.000 0.623 421 A CB -0.704 18.303 19.000 0.012 0.000 0.818 421 A HN 0.608 nan 8.150 nan 0.000 0.443 422 E N -0.438 119.774 120.200 0.019 0.000 2.106 422 E HA -0.165 4.187 4.350 0.004 0.000 0.192 422 E C 2.251 178.869 176.600 0.030 0.000 0.984 422 E CA 0.780 57.194 56.400 0.022 0.000 0.806 422 E CB -0.048 29.663 29.700 0.019 0.000 0.750 422 E HN 0.589 nan 8.360 nan 0.000 0.458 423 R N 0.068 120.586 120.500 0.029 0.000 2.092 423 R HA -0.088 4.254 4.340 0.004 0.000 0.231 423 R C 2.279 178.613 176.300 0.056 0.000 1.119 423 R CA 0.771 56.895 56.100 0.039 0.000 0.970 423 R CB -0.112 30.200 30.300 0.021 0.000 0.864 423 R HN 0.226 nan 8.270 nan 0.000 0.440 424 I N 1.046 121.640 120.570 0.040 0.000 2.179 424 I HA -0.245 3.927 4.170 0.004 0.000 0.242 424 I C 2.569 178.732 176.117 0.078 0.000 1.088 424 I CA 1.775 63.108 61.300 0.055 0.000 1.357 424 I CB -1.425 36.594 38.000 0.031 0.000 1.051 424 I HN 0.169 nan 8.210 nan 0.000 0.409 425 S N 0.526 116.256 115.700 0.050 0.000 2.406 425 S HA -0.083 4.389 4.470 0.004 0.000 0.228 425 S C 2.127 176.749 174.600 0.036 0.000 1.020 425 S CA 0.441 58.663 58.200 0.037 0.000 0.965 425 S CB -0.372 62.842 63.200 0.023 0.000 0.798 425 S HN 0.361 nan 8.310 nan 0.000 0.488 426 R N 0.180 120.709 120.500 0.048 0.000 2.075 426 R HA -0.028 4.315 4.340 0.004 0.000 0.232 426 R C 2.582 178.915 176.300 0.054 0.000 1.126 426 R CA 1.462 57.589 56.100 0.044 0.000 0.963 426 R CB -0.554 29.776 30.300 0.050 0.000 0.858 426 R HN 0.638 nan 8.270 nan 0.000 0.435 427 H N 0.224 119.294 119.070 -0.000 0.000 2.357 427 H HA 0.009 4.568 4.556 0.004 0.000 0.301 427 H C 1.669 176.990 175.328 -0.012 0.000 1.082 427 H CA 1.587 57.630 56.048 -0.008 0.000 1.342 427 H CB 0.245 29.995 29.762 -0.021 0.000 1.389 427 H HN 0.224 nan 8.280 nan 0.000 0.511 428 A N 0.894 123.690 122.820 -0.040 0.000 1.968 428 A HA -0.065 4.258 4.320 0.004 0.000 0.217 428 A C 1.598 179.118 177.584 -0.108 0.000 1.169 428 A CA 0.404 52.391 52.037 -0.083 0.000 0.638 428 A CB -0.309 18.701 19.000 0.017 0.000 0.812 428 A HN 0.613 nan 8.150 nan 0.000 0.446 432 D N 0.399 120.733 120.400 -0.110 0.000 2.117 432 D HA -0.127 4.516 4.640 0.004 0.000 0.198 432 D C 1.664 177.935 176.300 -0.048 0.000 0.982 432 D CA 2.097 56.058 54.000 -0.064 0.000 0.828 432 D CB 0.303 41.073 40.800 -0.050 0.000 0.967 432 D HN 0.247 nan 8.370 nan 0.000 0.464 433 V N 2.259 122.146 119.914 -0.046 0.000 2.392 433 V HA -0.240 3.882 4.120 0.004 0.000 0.249 433 V C 2.677 178.763 176.094 -0.014 0.000 1.059 433 V CA 1.877 64.162 62.300 -0.025 0.000 1.051 433 V CB -0.768 31.046 31.823 -0.015 0.000 0.658 433 V HN 0.443 nan 8.190 nan 0.000 0.455 434 I N -2.234 118.323 120.570 -0.021 0.000 2.876 434 I HA -0.020 4.153 4.170 0.004 0.000 0.264 434 I C 2.108 178.226 176.117 0.001 0.000 1.204 434 I CA 0.984 62.283 61.300 -0.002 0.000 1.485 434 I CB -0.313 37.684 38.000 -0.006 0.000 1.103 434 I HN 0.056 nan 8.210 nan 0.000 0.446 435 V N 2.065 121.970 119.914 -0.016 0.000 2.379 435 V HA -0.144 3.978 4.120 0.004 0.000 0.245 435 V C 2.612 178.697 176.094 -0.016 0.000 1.044 435 V CA 1.684 63.978 62.300 -0.009 0.000 1.036 435 V CB -0.757 31.055 31.823 -0.018 0.000 0.664 435 V HN 0.407 nan 8.190 nan 0.000 0.453 436 K N 0.229 120.606 120.400 -0.038 0.000 2.148 436 K HA -0.060 4.263 4.320 0.004 0.000 0.204 436 K C 1.270 177.792 176.600 -0.129 0.000 1.050 436 K CA 0.745 56.979 56.287 -0.089 0.000 0.942 436 K CB -0.284 32.160 32.500 -0.093 0.000 0.724 436 K HN 0.346 nan 8.250 nan 0.000 0.446 437 N N 2.248 120.933 118.700 -0.025 0.000 2.635 437 N HA -0.022 4.720 4.740 0.004 0.000 0.307 437 N C -0.802 174.792 175.510 0.140 0.000 1.433 437 N CA -0.037 53.063 53.050 0.083 0.000 0.973 437 N CB 0.232 38.800 38.487 0.136 0.000 1.304 437 N HN 0.095 nan 8.380 nan 0.000 0.507 438 D N 1.103 121.574 120.400 0.119 0.000 2.949 438 D HA -0.205 4.437 4.640 0.004 0.000 0.208 438 D C 1.595 178.008 176.300 0.188 0.000 1.104 438 D CA 0.388 54.470 54.000 0.136 0.000 0.801 438 D CB 1.147 42.039 40.800 0.153 0.000 1.182 438 D HN 0.281 nan 8.370 nan 0.000 0.517 439 I N 3.844 124.486 120.570 0.120 0.000 2.335 439 I HA -0.295 3.877 4.170 0.004 0.000 0.251 439 I C 1.951 178.219 176.117 0.252 0.000 1.129 439 I CA 1.491 62.874 61.300 0.138 0.000 1.402 439 I CB -0.321 37.696 38.000 0.029 0.000 1.069 439 I HN 0.451 nan 8.210 nan 0.000 0.424 440 N N -0.462 118.355 118.700 0.196 0.000 2.120 440 N HA -0.299 4.443 4.740 0.004 0.000 0.188 440 N C 2.106 177.756 175.510 0.234 0.000 1.024 440 N CA 1.769 54.934 53.050 0.190 0.000 0.852 440 N CB -0.277 38.294 38.487 0.139 0.000 1.003 440 N HN 0.539 nan 8.380 nan 0.000 0.424 441 H N -1.256 117.912 119.070 0.164 0.000 2.319 441 H HA -0.128 4.431 4.556 0.004 0.000 0.299 441 H C 1.636 177.114 175.328 0.250 0.000 1.092 441 H CA 2.302 58.455 56.048 0.175 0.000 1.302 441 H CB -0.638 29.219 29.762 0.158 0.000 1.373 441 H HN 0.459 nan 8.280 nan 0.000 0.497 442 W N 1.625 122.976 121.300 0.084 0.000 2.311 442 W HA -0.281 4.381 4.660 0.004 0.000 0.326 442 W C 2.712 179.241 176.519 0.016 0.000 1.239 442 W CA 2.468 59.843 57.345 0.051 0.000 1.258 442 W CB -0.755 28.730 29.460 0.042 0.000 1.165 442 W HN 0.305 nan 8.180 nan 0.000 0.466 443 Q N 0.744 120.670 119.800 0.210 0.000 2.077 443 Q HA -0.274 4.068 4.340 0.004 0.000 0.206 443 Q C 2.017 177.968 176.000 -0.081 0.000 0.989 443 Q CA 2.520 58.367 55.803 0.073 0.000 0.853 443 Q CB -0.797 28.089 28.738 0.246 0.000 0.907 443 Q HN 0.542 nan 8.270 nan 0.000 0.418 444 E N -0.588 119.595 120.200 -0.027 0.000 2.058 444 E HA -0.181 4.172 4.350 0.004 0.000 0.194 444 E C 2.294 178.809 176.600 -0.142 0.000 0.997 444 E CA 1.488 57.851 56.400 -0.063 0.000 0.801 444 E CB -0.088 29.608 29.700 -0.008 0.000 0.746 444 E HN 0.454 nan 8.360 nan 0.000 0.450 445 C N 0.131 119.315 119.300 -0.194 0.000 2.429 445 C HA -0.131 4.331 4.460 0.004 0.000 0.277 445 C C 2.394 177.280 174.990 -0.173 0.000 1.262 445 C CA 0.335 59.276 59.018 -0.129 0.000 1.733 445 C CB -1.007 26.704 27.740 -0.048 0.000 2.010 445 C HN 0.420 nan 8.230 nan 0.000 0.483 446 F N 1.510 121.049 119.950 -0.685 0.000 2.075 446 F HA -0.099 4.430 4.527 0.004 0.000 0.297 446 F C 2.230 177.538 175.800 -0.820 0.000 1.113 446 F CA 1.662 58.960 58.000 -1.170 0.000 1.218 446 F CB -0.224 37.626 39.000 -1.917 0.000 0.984 446 F HN 0.045 nan 8.300 nan 0.000 0.472 447 I N -0.209 120.090 120.570 -0.452 0.000 2.226 447 I HA -0.271 3.902 4.170 0.004 0.000 0.245 447 I C 2.735 178.698 176.117 -0.257 0.000 1.100 447 I CA 1.720 62.829 61.300 -0.318 0.000 1.374 447 I CB -1.907 35.989 38.000 -0.173 0.000 1.057 447 I HN 0.284 nan 8.210 nan 0.000 0.413 448 S N 0.899 116.474 115.700 -0.209 0.000 2.368 448 S HA -0.211 4.262 4.470 0.004 0.000 0.225 448 S C 1.704 176.203 174.600 -0.169 0.000 1.030 448 S CA 1.766 59.878 58.200 -0.146 0.000 0.999 448 S CB -0.201 62.941 63.200 -0.097 0.000 0.844 448 S HN 0.358 nan 8.310 nan 0.000 0.459 449 D N 0.973 121.236 120.400 -0.228 0.000 2.117 449 D HA -0.049 4.593 4.640 0.004 0.000 0.197 449 D C 1.908 178.044 176.300 -0.274 0.000 0.987 449 D CA 0.913 54.780 54.000 -0.222 0.000 0.829 449 D CB -0.598 40.083 40.800 -0.199 0.000 0.961 449 D HN 0.359 nan 8.370 nan 0.000 0.460 450 L N 1.216 122.188 121.223 -0.419 0.000 2.017 450 L HA -0.131 4.211 4.340 0.004 0.000 0.208 450 L C 1.846 178.614 176.870 -0.170 0.000 1.073 450 L CA 1.802 56.443 54.840 -0.331 0.000 0.745 450 L CB -0.338 41.480 42.059 -0.401 0.000 0.894 450 L HN -0.127 nan 8.230 nan 0.000 0.432 451 K N -1.190 119.120 120.400 -0.150 0.000 2.283 451 K HA -0.148 4.174 4.320 0.004 0.000 0.202 451 K C 2.044 178.601 176.600 -0.072 0.000 1.048 451 K CA 0.924 57.158 56.287 -0.088 0.000 0.948 451 K CB -0.055 32.399 32.500 -0.076 0.000 0.742 451 K HN 0.478 nan 8.250 nan 0.000 0.458 452 Q N 0.513 120.261 119.800 -0.087 0.000 2.378 452 Q HA 0.053 4.395 4.340 0.004 0.000 0.205 452 Q C 0.572 176.539 176.000 -0.054 0.000 0.954 452 Q CA 0.200 55.964 55.803 -0.066 0.000 0.901 452 Q CB 0.234 28.928 28.738 -0.073 0.000 0.981 452 Q HN 0.356 nan 8.270 nan 0.000 0.483 453 I N 0.120 120.656 120.570 -0.057 0.000 2.472 453 I HA 0.157 4.329 4.170 0.004 0.000 0.290 453 I C -0.066 176.040 176.117 -0.018 0.000 1.016 453 I CA -0.903 60.377 61.300 -0.034 0.000 1.348 453 I CB 1.145 39.131 38.000 -0.024 0.000 1.417 453 I HN -0.215 nan 8.210 nan 0.000 0.521 454 V N 5.824 125.733 119.914 -0.009 0.000 2.530 454 V HA 0.542 4.664 4.120 0.004 0.000 0.282 454 V C -2.078 174.022 176.094 0.010 0.000 1.048 454 V CA -1.212 61.086 62.300 -0.002 0.000 0.997 454 V CB 0.123 31.944 31.823 -0.003 0.000 0.987 454 V HN 0.763 nan 8.190 nan 0.000 0.477 455 P HA 0.290 nan 4.420 nan 0.000 0.274 455 P C 0.023 177.336 177.300 0.021 0.000 1.237 455 P CA -0.595 62.518 63.100 0.021 0.000 0.793 455 P CB 0.716 32.426 31.700 0.015 0.000 0.977 456 R N 0.000 120.516 120.500 0.027 0.000 2.786 456 R HA 0.000 4.342 4.340 0.004 0.000 0.208 456 R CA 0.000 56.116 56.100 0.026 0.000 0.921 456 R CB 0.000 30.319 30.300 0.032 0.000 0.687 456 R HN 0.000 nan 8.270 nan 0.000 0.535