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 3fvu_1_B DATA FIRST_RESID 4 DATA SEQUENCE QLQARRLDGI DYNPWVEFVK LASEHDVVNL GQGFPDFPPP DFAVEAFQHA DATA SEQUENCE VSGDFMLNQY TKTFGYPPLT KILASFFGEL LGQEIDPLRN VLVTVGGYGA DATA SEQUENCE LFTAFQALVD EGDEVIIIEP FFDCYEPMTM MAGGRPVFVS LKPGPIQNGE DATA SEQUENCE LGSSSNWQLD PMELAGKFTS RTKALVLNTP NNPLGKVFSR EELELVASLC DATA SEQUENCE QQHDVVCITD EVYQWMVYDG HQHISIASLP GMWERTLTIG SAGXTFSATG DATA SEQUENCE WKVGWVLGPD HIMKHLRTVH QNSVFHCPTQ SQAAVAESFE REQLLFRQPS DATA SEQUENCE SYFVQFPQAM QRCRDHMIRS LQSVGLKPII PQGSYFLITD ISDFKRKMPD DATA SEQUENCE LPGAVDEPYD RRFVKWMIKN KGLVAIPVSI FYSVPHQKHF DHYIRFCFVK DATA SEQUENCE DEATLQAMDE KLRKWKVEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.005 176.000 0.009 0.000 1.003 4 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 4 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 5 L N 2.637 123.865 121.223 0.009 0.000 2.017 5 L HA -0.091 4.250 4.340 0.002 0.000 0.208 5 L C 0.842 177.718 176.870 0.011 0.000 1.073 5 L CA 1.965 56.811 54.840 0.009 0.000 0.745 5 L CB -0.052 42.012 42.059 0.009 0.000 0.894 5 L HN 0.664 nan 8.230 nan 0.000 0.432 6 Q N 0.664 120.471 119.800 0.012 0.000 2.221 6 Q HA 0.456 4.797 4.340 0.002 0.000 0.242 6 Q C -0.269 175.741 176.000 0.016 0.000 0.940 6 Q CA -0.188 55.624 55.803 0.015 0.000 0.896 6 Q CB 0.977 29.724 28.738 0.015 0.000 1.226 6 Q HN 0.313 nan 8.270 nan 0.000 0.463 7 A N 2.214 125.045 122.820 0.019 0.000 2.445 7 A HA 0.147 4.468 4.320 0.002 0.000 0.242 7 A C 0.951 178.546 177.584 0.019 0.000 1.075 7 A CA -0.236 51.813 52.037 0.020 0.000 0.777 7 A CB 0.174 19.190 19.000 0.026 0.000 1.013 7 A HN 0.873 nan 8.150 nan 0.000 0.493 8 R N 0.554 121.064 120.500 0.016 0.000 2.193 8 R HA -0.140 4.201 4.340 0.002 0.000 0.229 8 R C 2.071 178.380 176.300 0.015 0.000 1.110 8 R CA 1.552 57.660 56.100 0.013 0.000 0.988 8 R CB -0.205 30.100 30.300 0.009 0.000 0.871 8 R HN 0.880 nan 8.270 nan 0.000 0.458 9 R N 0.835 121.346 120.500 0.019 0.000 2.241 9 R HA -0.086 4.255 4.340 0.002 0.000 0.224 9 R C 1.350 177.666 176.300 0.028 0.000 1.101 9 R CA 1.137 57.251 56.100 0.023 0.000 0.995 9 R CB -0.358 29.961 30.300 0.032 0.000 0.870 9 R HN 0.248 nan 8.270 nan 0.000 0.463 10 L N 1.044 122.284 121.223 0.028 0.000 2.558 10 L HA 0.121 4.462 4.340 0.002 0.000 0.225 10 L C -0.175 176.710 176.870 0.024 0.000 1.128 10 L CA -0.251 54.606 54.840 0.029 0.000 0.868 10 L CB -0.383 41.692 42.059 0.027 0.000 1.006 10 L HN 0.047 nan 8.230 nan 0.000 0.454 11 D N 1.719 122.130 120.400 0.020 0.000 2.520 11 D HA 0.152 4.793 4.640 0.002 0.000 0.243 11 D C 1.337 177.649 176.300 0.021 0.000 1.160 11 D CA 1.415 55.426 54.000 0.017 0.000 0.877 11 D CB 0.793 41.600 40.800 0.012 0.000 1.150 11 D HN 0.326 nan 8.370 nan 0.000 0.494 12 G N 2.545 111.359 108.800 0.024 0.000 2.162 12 G HA2 -0.294 3.667 3.960 0.002 0.000 0.260 12 G HA3 -0.294 3.667 3.960 0.002 0.000 0.260 12 G C 0.837 175.763 174.900 0.043 0.000 0.976 12 G CA 0.519 45.637 45.100 0.030 0.000 0.655 12 G HN 0.696 nan 8.290 nan 0.000 0.533 13 I N -2.079 118.516 120.570 0.042 0.000 3.947 13 I HA 0.312 4.483 4.170 0.002 0.000 0.327 13 I C 1.368 177.511 176.117 0.043 0.000 1.519 13 I CA 0.439 61.767 61.300 0.046 0.000 1.122 13 I CB 0.109 38.130 38.000 0.035 0.000 1.146 13 I HN 0.050 nan 8.210 nan 0.000 0.442 14 D N 1.109 121.540 120.400 0.052 0.000 2.277 14 D HA -0.189 4.452 4.640 0.002 0.000 0.208 14 D C 0.584 176.915 176.300 0.051 0.000 0.962 14 D CA 0.420 54.445 54.000 0.042 0.000 0.865 14 D CB -0.131 40.694 40.800 0.041 0.000 0.939 14 D HN 0.549 nan 8.370 nan 0.000 0.510 15 Y N 1.696 121.971 120.300 -0.041 0.000 2.304 15 Y HA 0.333 4.884 4.550 0.002 0.000 0.328 15 Y C -0.473 175.372 175.900 -0.091 0.000 1.123 15 Y CA -0.817 57.240 58.100 -0.072 0.000 1.218 15 Y CB 0.820 39.230 38.460 -0.084 0.000 1.207 15 Y HN -0.228 nan 8.280 nan 0.000 0.495 16 N N 7.802 125.919 118.700 -0.972 0.000 2.410 16 N HA 0.269 5.010 4.740 0.002 0.000 0.287 16 N C -2.445 172.332 175.510 -1.222 0.000 1.044 16 N CA -2.024 50.555 53.050 -0.785 0.000 0.881 16 N CB 2.651 40.936 38.487 -0.337 0.000 1.405 16 N HN 0.414 nan 8.380 nan 0.000 0.490 17 P HA -0.049 nan 4.420 nan 0.000 0.219 17 P C 0.930 177.387 177.300 -1.404 0.000 1.150 17 P CA 1.011 63.284 63.100 -1.378 0.000 0.814 17 P CB 0.206 31.132 31.700 -1.289 0.000 0.787 18 W N 0.091 121.016 121.300 -0.625 0.000 2.381 18 W HA -0.084 4.578 4.660 0.003 0.000 0.301 18 W C 2.491 178.864 176.519 -0.243 0.000 1.205 18 W CA 0.234 57.387 57.345 -0.320 0.000 1.285 18 W CB -1.523 27.829 29.460 -0.180 0.000 1.133 18 W HN -0.278 nan 8.180 nan 0.000 0.521 19 V N 0.670 120.524 119.914 -0.099 0.000 2.282 19 V HA -0.379 3.742 4.120 0.002 0.000 0.249 19 V C 2.180 178.212 176.094 -0.103 0.000 1.057 19 V CA 2.414 64.654 62.300 -0.100 0.000 1.032 19 V CB -0.992 30.736 31.823 -0.158 0.000 0.645 19 V HN 0.272 nan 8.190 nan 0.000 0.447 20 E N -0.367 119.684 120.200 -0.248 0.000 2.058 20 E HA -0.212 4.139 4.350 0.002 0.000 0.194 20 E C 2.197 178.866 176.600 0.115 0.000 0.997 20 E CA 1.758 58.101 56.400 -0.096 0.000 0.801 20 E CB -0.223 29.404 29.700 -0.122 0.000 0.746 20 E HN 0.689 nan 8.360 nan 0.000 0.450 21 F N -0.077 119.843 119.950 -0.049 0.000 2.206 21 F HA -0.136 4.392 4.527 0.002 0.000 0.298 21 F C 2.416 178.246 175.800 0.051 0.000 1.090 21 F CA 0.027 58.010 58.000 -0.028 0.000 1.323 21 F CB 0.070 39.003 39.000 -0.112 0.000 1.028 21 F HN -0.034 nan 8.300 nan 0.000 0.492 22 V N 0.605 120.688 119.914 0.281 0.000 2.407 22 V HA -0.304 3.817 4.120 0.002 0.000 0.248 22 V C 2.329 178.513 176.094 0.150 0.000 1.055 22 V CA 1.818 64.250 62.300 0.219 0.000 1.049 22 V CB -0.566 31.381 31.823 0.207 0.000 0.662 22 V HN 0.264 nan 8.190 nan 0.000 0.455 23 K N -0.142 120.332 120.400 0.123 0.000 2.026 23 K HA -0.214 4.107 4.320 0.002 0.000 0.208 23 K C 2.184 178.845 176.600 0.101 0.000 1.048 23 K CA 1.741 58.082 56.287 0.089 0.000 0.929 23 K CB -0.237 32.302 32.500 0.066 0.000 0.713 23 K HN 0.342 nan 8.250 nan 0.000 0.439 24 L N 1.055 122.359 121.223 0.136 0.000 2.046 24 L HA -0.086 4.255 4.340 0.002 0.000 0.208 24 L C 2.202 179.182 176.870 0.182 0.000 1.077 24 L CA 2.146 57.077 54.840 0.153 0.000 0.747 24 L CB -0.760 41.380 42.059 0.136 0.000 0.896 24 L HN 0.227 nan 8.230 nan 0.000 0.432 25 A N -0.867 122.036 122.820 0.138 0.000 1.933 25 A HA -0.192 4.129 4.320 0.002 0.000 0.218 25 A C 2.424 180.077 177.584 0.115 0.000 1.175 25 A CA 1.806 53.915 52.037 0.120 0.000 0.628 25 A CB -1.107 17.953 19.000 0.101 0.000 0.814 25 A HN 0.673 nan 8.150 nan 0.000 0.444 26 S N -0.421 115.335 115.700 0.093 0.000 2.515 26 S HA -0.060 4.411 4.470 0.002 0.000 0.231 26 S C 1.167 175.767 174.600 0.000 0.000 0.987 26 S CA 1.188 59.420 58.200 0.054 0.000 0.936 26 S CB -0.277 62.955 63.200 0.052 0.000 0.766 26 S HN 0.660 nan 8.310 nan 0.000 0.528 27 E N 0.354 120.537 120.200 -0.029 0.000 2.479 27 E HA 0.171 4.521 4.350 0.002 0.000 0.193 27 E C -0.141 176.121 176.600 -0.563 0.000 1.049 27 E CA 0.101 56.353 56.400 -0.248 0.000 0.870 27 E CB 0.239 29.782 29.700 -0.262 0.000 0.944 27 E HN 0.667 nan 8.360 nan 0.000 0.492 28 H N -0.693 118.368 119.070 -0.016 0.000 2.980 28 H HA 0.136 4.693 4.556 0.001 0.000 0.367 28 H C -1.179 174.133 175.328 -0.027 0.000 1.206 28 H CA -0.992 55.036 56.048 -0.033 0.000 1.126 28 H CB 1.607 31.336 29.762 -0.056 0.000 1.838 28 H HN -0.064 nan 8.280 nan 0.000 0.552 29 D N 2.081 122.536 120.400 0.092 0.000 2.352 29 D HA 0.330 4.971 4.640 0.002 0.000 0.245 29 D C -0.438 175.879 176.300 0.028 0.000 1.224 29 D CA -0.202 53.822 54.000 0.041 0.000 0.879 29 D CB 0.176 40.988 40.800 0.019 0.000 1.057 29 D HN 0.411 nan 8.370 nan 0.000 0.491 30 V N 0.955 120.887 119.914 0.031 0.000 3.114 30 V HA 0.609 4.730 4.120 0.002 0.000 0.308 30 V C -0.512 175.602 176.094 0.033 0.000 1.168 30 V CA -1.087 61.227 62.300 0.022 0.000 1.015 30 V CB 1.764 33.601 31.823 0.023 0.000 1.050 30 V HN 0.147 nan 8.190 nan 0.000 0.433 31 V N 2.678 122.617 119.914 0.042 0.000 2.385 31 V HA 0.391 4.512 4.120 0.002 0.000 0.269 31 V C 0.262 176.394 176.094 0.063 0.000 1.043 31 V CA -0.203 62.130 62.300 0.055 0.000 0.906 31 V CB 0.918 32.783 31.823 0.071 0.000 0.995 31 V HN 0.925 nan 8.190 nan 0.000 0.467 32 N N 5.106 123.832 118.700 0.044 0.000 2.767 32 N HA 0.279 5.020 4.740 0.002 0.000 0.238 32 N C 0.460 175.987 175.510 0.029 0.000 1.083 32 N CA -0.142 52.929 53.050 0.034 0.000 0.964 32 N CB 0.804 39.303 38.487 0.019 0.000 1.252 32 N HN 0.669 nan 8.380 nan 0.000 0.512 33 L N 0.858 122.137 121.223 0.093 0.000 2.612 33 L HA 0.226 4.567 4.340 0.002 0.000 0.230 33 L C 1.950 178.891 176.870 0.119 0.000 1.140 33 L CA 0.037 54.968 54.840 0.152 0.000 0.896 33 L CB 0.188 42.471 42.059 0.375 0.000 1.065 33 L HN 0.418 nan 8.230 nan 0.000 0.447 34 G N -0.806 108.035 108.800 0.069 0.000 2.551 34 G HA2 -0.070 3.891 3.960 0.002 0.000 0.216 34 G HA3 -0.070 3.891 3.960 0.002 0.000 0.216 34 G C 0.721 175.731 174.900 0.182 0.000 1.137 34 G CA -0.227 44.947 45.100 0.122 0.000 0.798 34 G HN 0.325 nan 8.290 nan 0.000 0.536 35 Q N 0.739 120.542 119.800 0.006 0.000 2.281 35 Q HA 0.369 4.710 4.340 0.002 0.000 0.267 35 Q C 0.649 176.518 176.000 -0.219 0.000 1.053 35 Q CA -0.281 55.377 55.803 -0.241 0.000 0.905 35 Q CB 1.243 29.518 28.738 -0.771 0.000 1.195 35 Q HN 0.167 nan 8.270 nan 0.000 0.398 36 G N 4.065 112.950 108.800 0.143 0.000 3.581 36 G HA2 0.369 4.330 3.960 0.002 0.000 0.255 36 G HA3 0.369 4.330 3.960 0.002 0.000 0.255 36 G C -0.556 174.649 174.900 0.508 0.000 1.121 36 G CA -0.079 45.318 45.100 0.495 0.000 1.739 36 G HN 0.536 nan 8.290 nan 0.000 0.646 37 F N -2.780 117.238 119.950 0.113 0.000 2.693 37 F HA 0.664 5.192 4.527 0.002 0.000 0.309 37 F C -3.145 172.501 175.800 -0.256 0.000 1.129 37 F CA -3.347 54.647 58.000 -0.010 0.000 0.948 37 F CB 0.652 39.673 39.000 0.036 0.000 1.315 37 F HN -0.183 nan 8.300 nan 0.000 0.447 38 P HA 0.146 nan 4.420 nan 0.000 0.269 38 P C -0.426 176.643 177.300 -0.386 0.000 1.209 38 P CA 0.085 62.787 63.100 -0.664 0.000 0.776 38 P CB 0.576 31.649 31.700 -1.045 0.000 0.876 39 D N 1.605 121.750 120.400 -0.424 0.000 2.559 39 D HA 0.130 4.771 4.640 0.002 0.000 0.234 39 D C -0.305 175.992 176.300 -0.005 0.000 1.226 39 D CA -0.297 53.636 54.000 -0.111 0.000 0.830 39 D CB -0.768 40.017 40.800 -0.026 0.000 1.028 39 D HN 0.248 nan 8.370 nan 0.000 0.492 40 F N -1.584 118.416 119.950 0.084 0.000 2.640 40 F HA 0.837 5.365 4.527 0.001 0.000 0.324 40 F C -2.831 173.006 175.800 0.060 0.000 1.077 40 F CA -3.055 54.990 58.000 0.075 0.000 0.965 40 F CB -0.324 38.730 39.000 0.090 0.000 1.351 40 F HN -0.391 nan 8.300 nan 0.000 0.487 41 P HA 0.334 nan 4.420 nan 0.000 0.272 41 P C -2.609 174.794 177.300 0.172 0.000 1.230 41 P CA -0.839 62.364 63.100 0.171 0.000 0.788 41 P CB 0.012 31.785 31.700 0.121 0.000 0.949 42 P HA 0.136 nan 4.420 nan 0.000 0.271 42 P C -2.301 174.869 177.300 -0.217 0.000 1.233 42 P CA -1.111 61.878 63.100 -0.186 0.000 0.789 42 P CB -1.174 30.322 31.700 -0.340 0.000 0.951 43 P HA -0.020 nan 4.420 nan 0.000 0.269 43 P C 0.151 177.218 177.300 -0.388 0.000 1.215 43 P CA 0.193 63.050 63.100 -0.405 0.000 0.780 43 P CB 0.588 31.817 31.700 -0.785 0.000 0.898 44 D N 1.200 121.516 120.400 -0.140 0.000 2.133 44 D HA -0.175 4.466 4.640 0.002 0.000 0.195 44 D C 1.716 177.950 176.300 -0.110 0.000 0.997 44 D CA 1.479 55.432 54.000 -0.077 0.000 0.840 44 D CB -0.782 40.032 40.800 0.023 0.000 0.947 44 D HN 0.545 nan 8.370 nan 0.000 0.452 45 F N 0.726 120.608 119.950 -0.113 0.000 2.202 45 F HA -0.060 4.467 4.527 0.000 0.000 0.301 45 F C 2.169 177.873 175.800 -0.159 0.000 1.082 45 F CA 1.095 59.017 58.000 -0.129 0.000 1.313 45 F CB -0.731 38.180 39.000 -0.149 0.000 1.024 45 F HN -0.061 nan 8.300 nan 0.000 0.495 46 A N 1.190 123.421 122.820 -0.981 0.000 1.872 46 A HA -0.016 4.305 4.320 0.002 0.000 0.214 46 A C 2.306 179.870 177.584 -0.033 0.000 1.187 46 A CA 1.786 53.452 52.037 -0.618 0.000 0.614 46 A CB -1.319 17.097 19.000 -0.973 0.000 0.826 46 A HN 0.285 nan 8.150 nan 0.000 0.442 47 V N 0.288 120.159 119.914 -0.070 0.000 2.343 47 V HA -0.284 3.837 4.120 0.002 0.000 0.247 47 V C 2.385 178.464 176.094 -0.025 0.000 1.051 47 V CA 2.354 64.705 62.300 0.085 0.000 1.036 47 V CB -0.955 30.876 31.823 0.014 0.000 0.654 47 V HN 0.633 nan 8.190 nan 0.000 0.451 48 E N 0.291 120.410 120.200 -0.135 0.000 2.110 48 E HA -0.187 4.164 4.350 0.002 0.000 0.193 48 E C 2.337 178.578 176.600 -0.599 0.000 0.988 48 E CA 1.280 57.475 56.400 -0.341 0.000 0.804 48 E CB -0.379 29.183 29.700 -0.230 0.000 0.745 48 E HN 0.608 nan 8.360 nan 0.000 0.458 49 A N 0.804 123.477 122.820 -0.245 0.000 1.908 49 A HA -0.200 4.121 4.320 0.002 0.000 0.218 49 A C 1.989 179.525 177.584 -0.080 0.000 1.181 49 A CA 1.110 53.082 52.037 -0.108 0.000 0.627 49 A CB -0.783 18.206 19.000 -0.019 0.000 0.818 49 A HN 0.363 nan 8.150 nan 0.000 0.445 50 F N 0.035 119.824 119.950 -0.269 0.000 2.163 50 F HA -0.201 4.329 4.527 0.004 0.000 0.297 50 F C 2.725 178.376 175.800 -0.249 0.000 1.094 50 F CA 1.232 59.016 58.000 -0.360 0.000 1.290 50 F CB -0.051 38.639 39.000 -0.517 0.000 1.017 50 F HN 0.303 nan 8.300 nan 0.000 0.483 51 Q N -0.531 119.233 119.800 -0.061 0.000 2.096 51 Q HA -0.274 4.067 4.340 0.002 0.000 0.204 51 Q C 1.706 177.699 176.000 -0.011 0.000 0.982 51 Q CA 2.189 57.926 55.803 -0.110 0.000 0.850 51 Q CB -0.432 28.215 28.738 -0.151 0.000 0.901 51 Q HN 0.647 nan 8.270 nan 0.000 0.422 52 H N -0.399 118.686 119.070 0.025 0.000 2.353 52 H HA -0.059 4.497 4.556 0.001 0.000 0.300 52 H C 2.104 177.440 175.328 0.012 0.000 1.090 52 H CA 0.593 56.650 56.048 0.015 0.000 1.327 52 H CB 0.020 29.792 29.762 0.015 0.000 1.383 52 H HN 0.318 nan 8.280 nan 0.000 0.508 53 A N 0.962 123.860 122.820 0.129 0.000 1.972 53 A HA -0.120 4.201 4.320 0.002 0.000 0.219 53 A C 2.325 179.939 177.584 0.051 0.000 1.169 53 A CA 1.674 53.747 52.037 0.059 0.000 0.635 53 A CB -0.611 18.391 19.000 0.005 0.000 0.810 53 A HN 0.356 nan 8.150 nan 0.000 0.446 54 V N -2.282 117.665 119.914 0.055 0.000 3.647 54 V HA 0.174 4.294 4.120 0.002 0.000 0.279 54 V C 1.212 177.311 176.094 0.009 0.000 1.314 54 V CA 1.288 63.591 62.300 0.005 0.000 1.125 54 V CB -0.338 31.439 31.823 -0.076 0.000 0.907 54 V HN 0.640 nan 8.190 nan 0.000 0.434 55 S N -1.289 114.434 115.700 0.038 0.000 2.701 55 S HA 0.543 5.014 4.470 0.002 0.000 0.242 55 S C 0.967 175.600 174.600 0.055 0.000 1.025 55 S CA 0.262 58.489 58.200 0.044 0.000 1.016 55 S CB 0.515 63.744 63.200 0.049 0.000 0.977 55 S HN 0.741 nan 8.310 nan 0.000 0.546 56 G N 1.415 110.248 108.800 0.055 0.000 3.022 56 G HA2 0.345 4.306 3.960 0.002 0.000 0.157 56 G HA3 0.345 4.306 3.960 0.002 0.000 0.157 56 G C -0.722 174.202 174.900 0.041 0.000 1.468 56 G CA -0.371 44.754 45.100 0.042 0.000 1.058 56 G HN 0.335 nan 8.290 nan 0.000 0.581 57 D N 0.294 120.695 120.400 0.002 0.000 2.520 57 D HA -0.035 4.606 4.640 0.002 0.000 0.243 57 D C 1.465 177.722 176.300 -0.072 0.000 1.160 57 D CA -0.334 53.623 54.000 -0.072 0.000 0.877 57 D CB 0.221 40.958 40.800 -0.104 0.000 1.150 57 D HN 0.185 nan 8.370 nan 0.000 0.494 58 F N 2.961 122.910 119.950 -0.002 0.000 2.333 58 F HA -0.068 4.462 4.527 0.004 0.000 0.300 58 F C 1.684 177.475 175.800 -0.016 0.000 1.083 58 F CA 0.339 58.332 58.000 -0.013 0.000 1.395 58 F CB -0.566 38.424 39.000 -0.016 0.000 1.056 58 F HN 0.219 nan 8.300 nan 0.000 0.529 59 M N 0.853 120.192 119.600 -0.436 0.000 2.557 59 M HA 0.047 4.528 4.480 0.002 0.000 0.259 59 M C 1.877 178.127 176.300 -0.084 0.000 1.086 59 M CA 0.739 55.895 55.300 -0.240 0.000 1.096 59 M CB -1.120 31.271 32.600 -0.348 0.000 1.424 59 M HN 0.389 nan 8.290 nan 0.000 0.488 60 L N -0.088 121.094 121.223 -0.069 0.000 2.456 60 L HA -0.172 4.169 4.340 0.002 0.000 0.224 60 L C 1.651 178.494 176.870 -0.046 0.000 1.148 60 L CA 0.469 55.276 54.840 -0.056 0.000 0.825 60 L CB -0.675 41.340 42.059 -0.072 0.000 0.937 60 L HN 0.356 nan 8.230 nan 0.000 0.450 61 N N -0.583 118.109 118.700 -0.013 0.000 2.515 61 N HA -0.027 4.714 4.740 0.002 0.000 0.185 61 N C 0.476 175.944 175.510 -0.070 0.000 1.109 61 N CA 0.557 53.593 53.050 -0.023 0.000 0.903 61 N CB 0.288 38.783 38.487 0.012 0.000 0.969 61 N HN 0.393 nan 8.380 nan 0.000 0.450 62 Q N -0.346 119.414 119.800 -0.067 0.000 2.306 62 Q HA 0.282 4.623 4.340 0.002 0.000 0.269 62 Q C -0.231 175.723 176.000 -0.076 0.000 1.053 62 Q CA -0.814 54.907 55.803 -0.137 0.000 0.879 62 Q CB 0.415 29.106 28.738 -0.078 0.000 1.344 62 Q HN 0.160 nan 8.270 nan 0.000 0.464 63 Y N 0.187 120.428 120.300 -0.099 0.000 2.903 63 Y HA -0.075 4.476 4.550 0.003 0.000 0.338 63 Y C 1.422 177.331 175.900 0.016 0.000 1.265 63 Y CA 0.649 58.666 58.100 -0.138 0.000 1.532 63 Y CB 0.372 38.687 38.460 -0.241 0.000 1.293 63 Y HN 0.432 nan 8.280 nan 0.000 0.609 64 T N 2.546 117.267 114.554 0.278 0.000 2.864 64 T HA 0.279 4.630 4.350 0.002 0.000 0.276 64 T C -0.313 174.559 174.700 0.288 0.000 1.006 64 T CA -1.107 61.158 62.100 0.274 0.000 0.970 64 T CB 0.552 69.605 68.868 0.310 0.000 1.420 64 T HN 0.317 nan 8.240 nan 0.000 0.601 65 K N 1.837 122.362 120.400 0.208 0.000 2.382 65 K HA 0.107 4.427 4.320 0.002 0.000 0.275 65 K C 1.358 177.978 176.600 0.034 0.000 1.009 65 K CA 0.091 56.440 56.287 0.104 0.000 0.970 65 K CB 0.891 33.423 32.500 0.053 0.000 0.934 65 K HN 0.772 nan 8.250 nan 0.000 0.479 66 T N 1.409 115.840 114.554 -0.204 0.000 2.665 66 T HA -0.156 4.195 4.350 0.002 0.000 0.268 66 T C 1.026 175.495 174.700 -0.386 0.000 1.035 66 T CA 1.645 63.440 62.100 -0.508 0.000 1.151 66 T CB -0.093 68.022 68.868 -1.256 0.000 0.862 66 T HN 0.434 nan 8.240 nan 0.000 0.438 67 F N 1.068 120.976 119.950 -0.070 0.000 2.732 67 F HA 0.548 5.074 4.527 -0.002 0.000 0.303 67 F C 1.347 177.099 175.800 -0.080 0.000 1.110 67 F CA -0.121 57.786 58.000 -0.155 0.000 1.355 67 F CB -0.009 38.906 39.000 -0.142 0.000 1.081 67 F HN 0.399 nan 8.300 nan 0.000 0.565 68 G N -0.937 107.936 108.800 0.122 0.000 2.307 68 G HA2 0.068 4.029 3.960 0.002 0.000 0.348 68 G HA3 0.068 4.029 3.960 0.002 0.000 0.348 68 G C -1.773 173.238 174.900 0.186 0.000 1.603 68 G CA -1.361 43.834 45.100 0.159 0.000 0.961 68 G HN -0.121 nan 8.290 nan 0.000 0.686 69 Y N 3.400 123.751 120.300 0.086 0.000 2.745 69 Y HA 0.324 4.879 4.550 0.008 0.000 0.335 69 Y C -1.065 174.868 175.900 0.054 0.000 1.212 69 Y CA -0.770 57.371 58.100 0.068 0.000 1.535 69 Y CB 0.975 39.472 38.460 0.062 0.000 1.220 69 Y HN 0.341 nan 8.280 nan 0.000 0.531 70 P HA -0.160 nan 4.420 nan 0.000 0.215 70 P C -1.342 175.778 177.300 -0.300 0.000 1.157 70 P CA 2.032 64.982 63.100 -0.251 0.000 0.874 70 P CB -0.559 31.009 31.700 -0.219 0.000 0.790 71 P HA -0.142 nan 4.420 nan 0.000 0.218 71 P C 1.558 178.813 177.300 -0.075 0.000 1.148 71 P CA 0.865 63.794 63.100 -0.285 0.000 0.822 71 P CB -0.375 31.134 31.700 -0.318 0.000 0.784 72 L N -0.183 121.050 121.223 0.017 0.000 2.044 72 L HA -0.084 4.257 4.340 0.002 0.000 0.205 72 L C 2.179 179.071 176.870 0.036 0.000 1.075 72 L CA 2.485 57.404 54.840 0.130 0.000 0.747 72 L CB -1.850 40.370 42.059 0.268 0.000 0.903 72 L HN 0.034 nan 8.230 nan 0.000 0.435 73 T N -2.916 111.649 114.554 0.019 0.000 2.833 73 T HA -0.244 4.107 4.350 0.002 0.000 0.269 73 T C 1.974 176.659 174.700 -0.026 0.000 1.054 73 T CA 1.559 63.658 62.100 -0.001 0.000 1.135 73 T CB -0.470 68.409 68.868 0.019 0.000 0.869 73 T HN 0.382 nan 8.240 nan 0.000 0.466 74 K N 0.364 120.742 120.400 -0.037 0.000 2.026 74 K HA -0.052 4.269 4.320 0.002 0.000 0.208 74 K C 2.262 178.843 176.600 -0.033 0.000 1.048 74 K CA 1.395 57.659 56.287 -0.038 0.000 0.929 74 K CB -0.336 32.133 32.500 -0.052 0.000 0.713 74 K HN 0.312 nan 8.250 nan 0.000 0.439 75 I N 1.492 122.043 120.570 -0.032 0.000 2.353 75 I HA -0.177 3.994 4.170 0.002 0.000 0.248 75 I C 1.787 177.859 176.117 -0.075 0.000 1.119 75 I CA 1.074 62.352 61.300 -0.036 0.000 1.417 75 I CB -0.099 37.897 38.000 -0.007 0.000 1.078 75 I HN 0.209 nan 8.210 nan 0.000 0.421 76 L N 0.208 121.356 121.223 -0.125 0.000 2.012 76 L HA -0.230 4.111 4.340 0.002 0.000 0.210 76 L C 2.662 179.542 176.870 0.018 0.000 1.073 76 L CA 1.582 56.335 54.840 -0.145 0.000 0.748 76 L CB -1.036 40.836 42.059 -0.312 0.000 0.891 76 L HN 0.299 nan 8.230 nan 0.000 0.431 77 A N -1.026 121.788 122.820 -0.010 0.000 1.933 77 A HA -0.229 4.092 4.320 0.002 0.000 0.218 77 A C 2.539 180.122 177.584 -0.000 0.000 1.175 77 A CA 2.063 54.106 52.037 0.009 0.000 0.628 77 A CB -0.643 18.354 19.000 -0.004 0.000 0.814 77 A HN 0.410 nan 8.150 nan 0.000 0.444 78 S N -1.624 114.073 115.700 -0.005 0.000 2.345 78 S HA -0.115 4.356 4.470 0.002 0.000 0.219 78 S C 1.817 176.420 174.600 0.004 0.000 1.031 78 S CA 1.539 59.735 58.200 -0.007 0.000 0.984 78 S CB -0.497 62.701 63.200 -0.003 0.000 0.874 78 S HN 0.519 nan 8.310 nan 0.000 0.451 79 F N 1.290 121.112 119.950 -0.213 0.000 2.098 79 F HA 0.163 4.688 4.527 -0.002 0.000 0.294 79 F C 1.642 177.200 175.800 -0.404 0.000 1.107 79 F CA 1.044 58.827 58.000 -0.361 0.000 1.234 79 F CB -0.863 37.837 39.000 -0.500 0.000 1.002 79 F HN 0.275 nan 8.300 nan 0.000 0.472 80 F N 0.295 120.105 119.950 -0.233 0.000 2.325 80 F HA 0.088 4.612 4.527 -0.004 0.000 0.299 80 F C 2.631 178.314 175.800 -0.194 0.000 1.090 80 F CA 1.034 58.876 58.000 -0.264 0.000 1.392 80 F CB -1.290 37.612 39.000 -0.163 0.000 1.053 80 F HN 0.044 nan 8.300 nan 0.000 0.521 81 G N -0.184 108.597 108.800 -0.031 0.000 2.418 81 G HA2 -0.223 3.738 3.960 0.002 0.000 0.217 81 G HA3 -0.223 3.738 3.960 0.002 0.000 0.217 81 G C 1.557 176.381 174.900 -0.128 0.000 1.158 81 G CA 0.804 45.845 45.100 -0.099 0.000 0.771 81 G HN 0.331 nan 8.290 nan 0.000 0.545 82 E N -0.005 120.103 120.200 -0.152 0.000 2.051 82 E HA -0.033 4.318 4.350 0.002 0.000 0.192 82 E C 2.575 179.074 176.600 -0.169 0.000 0.991 82 E CA 0.633 56.941 56.400 -0.153 0.000 0.799 82 E CB -0.204 29.398 29.700 -0.163 0.000 0.748 82 E HN 0.380 nan 8.360 nan 0.000 0.449 83 L N 0.438 121.496 121.223 -0.274 0.000 2.083 83 L HA -0.172 4.169 4.340 0.002 0.000 0.209 83 L C 2.193 179.026 176.870 -0.061 0.000 1.083 83 L CA 0.879 55.601 54.840 -0.196 0.000 0.752 83 L CB -0.190 41.684 42.059 -0.309 0.000 0.899 83 L HN 0.159 nan 8.230 nan 0.000 0.433 84 L N -0.711 120.487 121.223 -0.043 0.000 2.529 84 L HA 0.188 4.529 4.340 0.002 0.000 0.223 84 L C 1.240 178.075 176.870 -0.058 0.000 1.113 84 L CA 0.345 55.178 54.840 -0.011 0.000 0.861 84 L CB -0.335 41.743 42.059 0.032 0.000 1.012 84 L HN 0.432 nan 8.230 nan 0.000 0.461 85 G N 1.135 109.884 108.800 -0.085 0.000 2.272 85 G HA2 -0.297 3.664 3.960 0.002 0.000 0.280 85 G HA3 -0.297 3.664 3.960 0.002 0.000 0.280 85 G C -0.173 174.633 174.900 -0.158 0.000 1.067 85 G CA 0.378 45.422 45.100 -0.093 0.000 0.902 85 G HN 0.391 nan 8.290 nan 0.000 0.500 86 Q N -0.774 118.888 119.800 -0.230 0.000 2.315 86 Q HA 0.589 4.930 4.340 0.002 0.000 0.273 86 Q C -0.520 175.258 176.000 -0.370 0.000 1.053 86 Q CA -0.902 54.656 55.803 -0.409 0.000 0.817 86 Q CB 1.410 29.731 28.738 -0.695 0.000 1.326 86 Q HN 0.288 nan 8.270 nan 0.000 0.423 87 E N 3.432 123.415 120.200 -0.361 0.000 2.166 87 E HA 0.309 4.660 4.350 0.002 0.000 0.279 87 E C -1.065 175.363 176.600 -0.287 0.000 1.095 87 E CA 0.260 56.509 56.400 -0.252 0.000 0.888 87 E CB 0.110 29.702 29.700 -0.180 0.000 1.041 87 E HN 0.587 nan 8.360 nan 0.000 0.414 88 I N 4.013 124.471 120.570 -0.186 0.000 2.362 88 I HA 0.194 4.365 4.170 0.002 0.000 0.289 88 I C -0.165 175.940 176.117 -0.020 0.000 0.994 88 I CA -0.936 60.312 61.300 -0.087 0.000 1.158 88 I CB 1.480 39.461 38.000 -0.033 0.000 1.315 88 I HN 0.451 nan 8.210 nan 0.000 0.451 89 D N 9.672 130.085 120.400 0.021 0.000 2.316 89 D HA 0.169 4.810 4.640 0.002 0.000 0.245 89 D C -1.558 174.756 176.300 0.023 0.000 1.171 89 D CA -2.157 51.853 54.000 0.017 0.000 0.856 89 D CB 1.800 42.616 40.800 0.026 0.000 1.090 89 D HN 0.239 nan 8.370 nan 0.000 0.476 90 P HA -0.160 nan 4.420 nan 0.000 0.218 90 P C 1.520 178.829 177.300 0.014 0.000 1.148 90 P CA 0.373 63.478 63.100 0.009 0.000 0.822 90 P CB 0.539 32.237 31.700 -0.003 0.000 0.784 91 L N -0.677 120.554 121.223 0.013 0.000 2.209 91 L HA 0.072 4.413 4.340 0.002 0.000 0.207 91 L C 2.371 179.228 176.870 -0.022 0.000 1.094 91 L CA 1.593 56.444 54.840 0.018 0.000 0.790 91 L CB -0.480 41.594 42.059 0.025 0.000 0.932 91 L HN -0.240 nan 8.230 nan 0.000 0.447 92 R N -1.478 119.009 120.500 -0.023 0.000 2.307 92 R HA 0.224 4.565 4.340 0.002 0.000 0.200 92 R C 0.680 176.949 176.300 -0.050 0.000 0.893 92 R CA 0.336 56.404 56.100 -0.054 0.000 1.042 92 R CB 0.219 30.507 30.300 -0.020 0.000 1.059 92 R HN 0.281 nan 8.270 nan 0.000 0.530 93 N N -0.145 118.559 118.700 0.007 0.000 2.159 93 N HA 0.120 4.861 4.740 0.002 0.000 0.217 93 N C -0.844 174.689 175.510 0.039 0.000 1.223 93 N CA 0.265 53.352 53.050 0.061 0.000 0.896 93 N CB 1.971 40.606 38.487 0.247 0.000 1.064 93 N HN -0.138 nan 8.380 nan 0.000 0.518 94 V N 1.756 121.671 119.914 0.002 0.000 2.588 94 V HA 0.485 4.606 4.120 0.002 0.000 0.304 94 V C -0.923 175.163 176.094 -0.014 0.000 1.042 94 V CA -0.934 61.374 62.300 0.014 0.000 0.877 94 V CB 2.587 34.423 31.823 0.022 0.000 0.996 94 V HN -0.057 nan 8.190 nan 0.000 0.425 95 L N 5.578 126.801 121.223 0.001 0.000 2.381 95 L HA 0.738 5.079 4.340 0.002 0.000 0.274 95 L C -0.588 176.318 176.870 0.060 0.000 0.988 95 L CA -0.157 54.665 54.840 -0.029 0.000 0.824 95 L CB 2.051 44.037 42.059 -0.122 0.000 1.263 95 L HN 0.450 nan 8.230 nan 0.000 0.410 96 V N 3.774 123.729 119.914 0.067 0.000 2.546 96 V HA 0.686 4.806 4.120 0.002 0.000 0.284 96 V C 0.521 176.685 176.094 0.117 0.000 1.050 96 V CA 0.133 62.536 62.300 0.171 0.000 0.981 96 V CB 1.337 33.286 31.823 0.210 0.000 0.990 96 V HN 0.962 nan 8.190 nan 0.000 0.474 97 T N 0.782 115.450 114.554 0.191 0.000 2.864 97 T HA 0.558 4.909 4.350 0.002 0.000 0.289 97 T C -0.489 174.341 174.700 0.216 0.000 1.082 97 T CA -0.769 61.455 62.100 0.207 0.000 1.009 97 T CB 1.663 70.623 68.868 0.153 0.000 1.234 97 T HN 0.178 nan 8.240 nan 0.000 0.526 98 V N 2.284 122.329 119.914 0.219 0.000 2.229 98 V HA 0.540 4.661 4.120 0.002 0.000 0.245 98 V C 1.353 177.543 176.094 0.161 0.000 1.243 98 V CA 0.819 63.228 62.300 0.182 0.000 1.176 98 V CB -1.169 30.754 31.823 0.167 0.000 1.323 98 V HN 1.488 nan 8.190 nan 0.000 0.499 99 G N 3.849 112.730 108.800 0.136 0.000 2.814 99 G HA2 -0.012 3.949 3.960 0.002 0.000 0.677 99 G HA3 -0.012 3.949 3.960 0.002 0.000 0.677 99 G C 0.814 175.730 174.900 0.027 0.000 1.429 99 G CA -0.266 44.885 45.100 0.086 0.000 0.868 99 G HN 0.983 nan 8.290 nan 0.000 0.553 100 G N -0.713 108.045 108.800 -0.069 0.000 2.469 100 G HA2 -0.177 3.784 3.960 0.002 0.000 0.220 100 G HA3 -0.177 3.784 3.960 0.002 0.000 0.220 100 G C 1.471 176.410 174.900 0.065 0.000 1.136 100 G CA 2.167 47.196 45.100 -0.119 0.000 0.759 100 G HN 0.887 nan 8.290 nan 0.000 0.562 101 Y N 1.573 121.900 120.300 0.045 0.000 2.114 101 Y HA -0.033 4.518 4.550 0.001 0.000 0.284 101 Y C 2.911 178.918 175.900 0.179 0.000 1.143 101 Y CA 1.734 59.927 58.100 0.155 0.000 1.135 101 Y CB -0.476 38.064 38.460 0.134 0.000 0.980 101 Y HN 0.153 nan 8.280 nan 0.000 0.499 102 G N -0.711 108.275 108.800 0.311 0.000 2.432 102 G HA2 -0.255 3.706 3.960 0.002 0.000 0.219 102 G HA3 -0.255 3.706 3.960 0.002 0.000 0.219 102 G C 1.804 176.847 174.900 0.238 0.000 1.135 102 G CA 0.883 46.153 45.100 0.282 0.000 0.767 102 G HN 0.573 nan 8.290 nan 0.000 0.550 103 A N 0.712 123.605 122.820 0.123 0.000 1.877 103 A HA 0.053 4.374 4.320 0.002 0.000 0.216 103 A C 2.438 180.014 177.584 -0.014 0.000 1.186 103 A CA 1.362 53.414 52.037 0.025 0.000 0.620 103 A CB -0.469 18.481 19.000 -0.083 0.000 0.822 103 A HN 0.350 nan 8.150 nan 0.000 0.443 104 L N -2.042 119.186 121.223 0.008 0.000 2.012 104 L HA -0.197 4.144 4.340 0.002 0.000 0.210 104 L C 2.493 179.440 176.870 0.128 0.000 1.073 104 L CA 1.911 56.747 54.840 -0.007 0.000 0.748 104 L CB -0.632 41.525 42.059 0.163 0.000 0.891 104 L HN 0.514 nan 8.230 nan 0.000 0.431 105 F N 0.727 120.725 119.950 0.079 0.000 2.126 105 F HA -0.269 4.259 4.527 0.002 0.000 0.299 105 F C 2.459 178.320 175.800 0.103 0.000 1.096 105 F CA 2.166 60.251 58.000 0.141 0.000 1.255 105 F CB -0.571 38.484 39.000 0.092 0.000 0.997 105 F HN -0.034 nan 8.300 nan 0.000 0.479 106 T N 0.660 115.235 114.554 0.035 0.000 2.746 106 T HA -0.166 4.185 4.350 0.002 0.000 0.267 106 T C 2.234 176.820 174.700 -0.190 0.000 1.039 106 T CA 1.431 63.478 62.100 -0.088 0.000 1.142 106 T CB -0.870 68.034 68.868 0.059 0.000 0.866 106 T HN 0.389 nan 8.240 nan 0.000 0.444 107 A N 1.054 123.737 122.820 -0.228 0.000 1.877 107 A HA -0.011 4.310 4.320 0.002 0.000 0.216 107 A C 1.972 179.333 177.584 -0.371 0.000 1.186 107 A CA 1.392 53.220 52.037 -0.348 0.000 0.620 107 A CB -1.012 17.688 19.000 -0.501 0.000 0.822 107 A HN 0.440 nan 8.150 nan 0.000 0.443 108 F N 0.110 119.930 119.950 -0.215 0.000 2.134 108 F HA -0.169 4.360 4.527 0.005 0.000 0.299 108 F C 2.748 178.389 175.800 -0.265 0.000 1.097 108 F CA 1.589 59.457 58.000 -0.220 0.000 1.264 108 F CB -0.461 38.432 39.000 -0.179 0.000 1.001 108 F HN 0.201 nan 8.300 nan 0.000 0.479 109 Q N -0.182 119.481 119.800 -0.229 0.000 2.224 109 Q HA -0.052 4.289 4.340 0.002 0.000 0.203 109 Q C 2.430 178.322 176.000 -0.181 0.000 0.970 109 Q CA 1.203 56.833 55.803 -0.288 0.000 0.865 109 Q CB -0.600 27.807 28.738 -0.551 0.000 0.922 109 Q HN 0.445 nan 8.270 nan 0.000 0.445 110 A N 0.050 122.768 122.820 -0.169 0.000 1.930 110 A HA -0.006 4.315 4.320 0.002 0.000 0.215 110 A C 1.950 179.448 177.584 -0.144 0.000 1.176 110 A CA 0.801 52.764 52.037 -0.123 0.000 0.632 110 A CB -0.108 18.834 19.000 -0.098 0.000 0.819 110 A HN 0.294 nan 8.150 nan 0.000 0.445 111 L N -1.121 120.014 121.223 -0.147 0.000 2.609 111 L HA 0.194 4.535 4.340 0.002 0.000 0.230 111 L C -0.189 176.616 176.870 -0.109 0.000 1.064 111 L CA -0.050 54.702 54.840 -0.148 0.000 0.873 111 L CB 0.400 42.360 42.059 -0.165 0.000 1.139 111 L HN 0.007 nan 8.230 nan 0.000 0.490 112 V N 0.956 120.830 119.914 -0.067 0.000 2.465 112 V HA 0.310 4.431 4.120 0.002 0.000 0.279 112 V C -0.629 175.432 176.094 -0.055 0.000 1.045 112 V CA -0.263 62.014 62.300 -0.038 0.000 0.938 112 V CB 1.662 33.507 31.823 0.037 0.000 0.986 112 V HN 0.063 nan 8.190 nan 0.000 0.467 113 D N 1.712 122.077 120.400 -0.059 0.000 2.531 113 D HA 0.295 4.936 4.640 0.002 0.000 0.244 113 D C -0.448 175.823 176.300 -0.050 0.000 1.090 113 D CA -0.665 53.301 54.000 -0.056 0.000 0.989 113 D CB 1.870 42.633 40.800 -0.062 0.000 1.433 113 D HN 0.449 nan 8.370 nan 0.000 0.492 114 E N 0.140 120.315 120.200 -0.042 0.000 2.585 114 E HA 0.306 4.657 4.350 0.002 0.000 0.252 114 E C 0.943 177.520 176.600 -0.039 0.000 0.981 114 E CA 1.010 57.388 56.400 -0.037 0.000 0.943 114 E CB 0.274 29.957 29.700 -0.028 0.000 0.923 114 E HN 0.744 nan 8.360 nan 0.000 0.486 115 G N 3.772 112.547 108.800 -0.042 0.000 2.234 115 G HA2 -0.233 3.728 3.960 0.002 0.000 0.235 115 G HA3 -0.233 3.728 3.960 0.002 0.000 0.235 115 G C 0.059 174.928 174.900 -0.053 0.000 0.997 115 G CA 0.043 45.118 45.100 -0.042 0.000 0.623 115 G HN 0.523 nan 8.290 nan 0.000 0.514 116 D N 1.695 122.059 120.400 -0.060 0.000 2.399 116 D HA 0.447 5.088 4.640 0.002 0.000 0.241 116 D C 0.710 176.954 176.300 -0.094 0.000 1.133 116 D CA 0.405 54.362 54.000 -0.072 0.000 0.890 116 D CB 0.680 41.438 40.800 -0.071 0.000 1.201 116 D HN 0.569 nan 8.370 nan 0.000 0.432 117 E N 0.034 120.166 120.200 -0.114 0.000 2.242 117 E HA 0.477 4.828 4.350 0.002 0.000 0.275 117 E C -0.802 175.685 176.600 -0.189 0.000 1.002 117 E CA -0.824 55.480 56.400 -0.160 0.000 0.841 117 E CB 1.818 31.415 29.700 -0.173 0.000 1.109 117 E HN 0.046 nan 8.360 nan 0.000 0.394 118 V N 4.080 123.854 119.914 -0.232 0.000 2.483 118 V HA 0.304 4.425 4.120 0.002 0.000 0.297 118 V C -0.243 175.647 176.094 -0.340 0.000 1.027 118 V CA -0.651 61.506 62.300 -0.238 0.000 0.855 118 V CB 1.292 33.023 31.823 -0.152 0.000 0.995 118 V HN 0.592 nan 8.190 nan 0.000 0.424 119 I N 5.931 126.287 120.570 -0.358 0.000 2.416 119 I HA 0.390 4.561 4.170 0.002 0.000 0.288 119 I C -0.349 175.590 176.117 -0.297 0.000 1.051 119 I CA 0.177 61.251 61.300 -0.378 0.000 1.375 119 I CB 0.793 38.519 38.000 -0.456 0.000 1.407 119 I HN 0.435 nan 8.210 nan 0.000 0.516 120 I N 7.080 127.461 120.570 -0.317 0.000 2.509 120 I HA 0.412 4.583 4.170 0.002 0.000 0.293 120 I C -0.389 175.743 176.117 0.025 0.000 1.020 120 I CA -0.631 60.552 61.300 -0.195 0.000 1.088 120 I CB 2.288 40.026 38.000 -0.436 0.000 1.267 120 I HN 0.373 nan 8.210 nan 0.000 0.430 121 I N 5.261 125.932 120.570 0.169 0.000 2.312 121 I HA 0.242 4.413 4.170 0.002 0.000 0.290 121 I C -0.015 176.328 176.117 0.376 0.000 1.008 121 I CA -0.446 61.015 61.300 0.268 0.000 1.226 121 I CB 0.784 38.944 38.000 0.267 0.000 1.371 121 I HN 0.523 nan 8.210 nan 0.000 0.468 122 E N 8.240 128.642 120.200 0.336 0.000 2.283 122 E HA 0.264 4.615 4.350 0.002 0.000 0.278 122 E C -2.298 174.296 176.600 -0.011 0.000 1.027 122 E CA -1.760 54.711 56.400 0.117 0.000 0.843 122 E CB 0.776 30.463 29.700 -0.022 0.000 1.062 122 E HN 0.311 nan 8.360 nan 0.000 0.401 123 P HA 0.097 nan 4.420 nan 0.000 0.280 123 P C -1.115 176.128 177.300 -0.095 0.000 1.244 123 P CA -0.233 62.560 63.100 -0.512 0.000 0.784 123 P CB 0.261 31.710 31.700 -0.418 0.000 0.913 124 F N 1.093 121.020 119.950 -0.037 0.000 2.532 124 F HA 0.569 5.097 4.527 0.002 0.000 0.321 124 F C -0.346 175.552 175.800 0.163 0.000 1.089 124 F CA -2.015 56.064 58.000 0.131 0.000 0.926 124 F CB 0.611 39.773 39.000 0.270 0.000 1.168 124 F HN 0.092 nan 8.300 nan 0.000 0.459 125 F N 4.869 124.785 119.950 -0.057 0.000 2.612 125 F HA 0.033 4.561 4.527 0.002 0.000 0.389 125 F C 1.686 177.433 175.800 -0.087 0.000 1.055 125 F CA -0.386 57.547 58.000 -0.112 0.000 1.232 125 F CB 0.402 39.187 39.000 -0.357 0.000 1.044 125 F HN 0.745 nan 8.300 nan 0.000 0.560 126 D N 3.963 124.243 120.400 -0.199 0.000 2.218 126 D HA -0.230 4.411 4.640 0.002 0.000 0.204 126 D C 2.185 178.502 176.300 0.027 0.000 0.976 126 D CA 1.415 55.376 54.000 -0.065 0.000 0.853 126 D CB -1.217 39.462 40.800 -0.201 0.000 0.939 126 D HN 0.647 nan 8.370 nan 0.000 0.481 127 C N -0.182 118.986 119.300 -0.221 0.000 2.437 127 C HA -0.052 4.409 4.460 0.002 0.000 0.283 127 C C 2.487 177.503 174.990 0.042 0.000 1.424 127 C CA -0.271 58.709 59.018 -0.063 0.000 1.782 127 C CB -1.790 25.888 27.740 -0.103 0.000 1.833 127 C HN 0.116 nan 8.230 nan 0.000 0.532 128 Y N 2.029 122.402 120.300 0.122 0.000 2.256 128 Y HA -0.084 4.467 4.550 0.002 0.000 0.288 128 Y C 2.624 178.340 175.900 -0.306 0.000 1.155 128 Y CA 1.553 59.615 58.100 -0.063 0.000 1.203 128 Y CB -1.161 37.347 38.460 0.080 0.000 0.980 128 Y HN 0.563 nan 8.280 nan 0.000 0.530 129 E N 0.426 120.635 120.200 0.015 0.000 2.006 129 E HA -0.142 4.208 4.350 0.002 0.000 0.192 129 E C -0.575 175.978 176.600 -0.079 0.000 0.993 129 E CA 1.288 57.661 56.400 -0.045 0.000 0.808 129 E CB -0.770 29.032 29.700 0.171 0.000 0.764 129 E HN 0.213 nan 8.360 nan 0.000 0.449 130 P HA -0.162 nan 4.420 nan 0.000 0.218 130 P C 1.499 178.738 177.300 -0.101 0.000 1.149 130 P CA 1.450 64.531 63.100 -0.032 0.000 0.817 130 P CB -0.148 31.563 31.700 0.018 0.000 0.785 131 M N -0.947 118.531 119.600 -0.204 0.000 2.159 131 M HA -0.095 4.386 4.480 0.002 0.000 0.263 131 M C 2.114 178.106 176.300 -0.513 0.000 1.063 131 M CA 1.918 57.025 55.300 -0.320 0.000 1.110 131 M CB -1.297 31.016 32.600 -0.479 0.000 1.374 131 M HN -0.058 nan 8.290 nan 0.000 0.411 132 T N 0.791 114.947 114.554 -0.663 0.000 2.746 132 T HA -0.127 4.224 4.350 0.002 0.000 0.267 132 T C 1.756 176.327 174.700 -0.214 0.000 1.039 132 T CA 1.379 63.212 62.100 -0.446 0.000 1.142 132 T CB -0.167 68.470 68.868 -0.385 0.000 0.866 132 T HN 0.363 nan 8.240 nan 0.000 0.444 133 M N 0.220 119.723 119.600 -0.161 0.000 2.117 133 M HA 0.015 4.496 4.480 0.002 0.000 0.262 133 M C 2.464 178.733 176.300 -0.051 0.000 1.065 133 M CA 1.501 56.753 55.300 -0.081 0.000 1.114 133 M CB -0.413 32.161 32.600 -0.043 0.000 1.361 133 M HN 0.189 nan 8.290 nan 0.000 0.408 134 M N -0.174 119.402 119.600 -0.040 0.000 2.374 134 M HA -0.090 4.391 4.480 0.002 0.000 0.264 134 M C 1.627 177.927 176.300 -0.001 0.000 1.067 134 M CA 1.327 56.633 55.300 0.009 0.000 1.103 134 M CB 0.006 32.648 32.600 0.070 0.000 1.402 134 M HN 0.270 nan 8.290 nan 0.000 0.444 135 A N -0.822 121.975 122.820 -0.038 0.000 2.307 135 A HA 0.410 4.731 4.320 0.002 0.000 0.218 135 A C 1.422 178.980 177.584 -0.043 0.000 1.228 135 A CA 0.585 52.597 52.037 -0.041 0.000 0.857 135 A CB -0.600 18.374 19.000 -0.044 0.000 0.897 135 A HN 0.699 nan 8.150 nan 0.000 0.495 136 G N -1.697 107.077 108.800 -0.043 0.000 2.157 136 G HA2 -0.057 3.904 3.960 0.002 0.000 0.248 136 G HA3 -0.057 3.904 3.960 0.002 0.000 0.248 136 G C 0.712 175.580 174.900 -0.054 0.000 0.979 136 G CA 0.234 45.310 45.100 -0.040 0.000 0.650 136 G HN 1.359 nan 8.290 nan 0.000 0.529 137 G N -0.780 107.977 108.800 -0.072 0.000 2.537 137 G HA2 0.539 4.500 3.960 0.002 0.000 0.273 137 G HA3 0.539 4.500 3.960 0.002 0.000 0.273 137 G C -0.096 174.743 174.900 -0.102 0.000 1.189 137 G CA -0.581 44.466 45.100 -0.089 0.000 0.881 137 G HN 0.274 nan 8.290 nan 0.000 0.535 138 R N 1.180 121.609 120.500 -0.118 0.000 2.275 138 R HA 0.286 4.627 4.340 0.002 0.000 0.326 138 R C -2.576 173.598 176.300 -0.210 0.000 0.973 138 R CA -1.639 54.385 56.100 -0.127 0.000 0.854 138 R CB 1.765 32.007 30.300 -0.097 0.000 1.156 138 R HN 0.287 nan 8.270 nan 0.000 0.487 139 P HA 0.055 nan 4.420 nan 0.000 0.268 139 P C -0.666 176.235 177.300 -0.665 0.000 1.204 139 P CA -0.084 62.691 63.100 -0.541 0.000 0.768 139 P CB 0.820 32.187 31.700 -0.556 0.000 0.842 140 V N 4.971 124.429 119.914 -0.759 0.000 2.487 140 V HA 0.428 4.549 4.120 0.002 0.000 0.298 140 V C -0.477 175.218 176.094 -0.665 0.000 1.028 140 V CA -0.375 61.600 62.300 -0.541 0.000 0.860 140 V CB 1.067 32.701 31.823 -0.314 0.000 0.991 140 V HN 0.322 nan 8.190 nan 0.000 0.427 141 F N 3.640 123.554 119.950 -0.060 0.000 2.444 141 F HA 0.658 5.186 4.527 0.002 0.000 0.342 141 F C 0.086 175.931 175.800 0.074 0.000 1.121 141 F CA -0.794 57.201 58.000 -0.008 0.000 0.997 141 F CB 1.906 40.921 39.000 0.024 0.000 1.130 141 F HN 0.284 nan 8.300 nan 0.000 0.454 142 V N 2.844 122.902 119.914 0.241 0.000 2.513 142 V HA 0.650 4.771 4.120 0.002 0.000 0.299 142 V C -0.675 175.590 176.094 0.285 0.000 1.035 142 V CA -0.280 62.161 62.300 0.234 0.000 0.889 142 V CB 1.929 33.851 31.823 0.165 0.000 0.988 142 V HN 0.768 nan 8.190 nan 0.000 0.440 143 S N 7.224 123.089 115.700 0.276 0.000 2.456 143 S HA 0.585 5.056 4.470 0.002 0.000 0.316 143 S C -0.410 174.330 174.600 0.234 0.000 1.089 143 S CA -0.522 57.837 58.200 0.265 0.000 1.101 143 S CB 1.192 64.556 63.200 0.273 0.000 0.995 143 S HN 0.684 nan 8.310 nan 0.000 0.468 144 L N 3.068 124.447 121.223 0.260 0.000 2.514 144 L HA 0.108 4.448 4.340 0.002 0.000 0.280 144 L C 0.506 177.497 176.870 0.202 0.000 1.223 144 L CA 0.348 55.354 54.840 0.277 0.000 0.864 144 L CB 0.105 42.416 42.059 0.420 0.000 1.118 144 L HN 0.485 nan 8.230 nan 0.000 0.494 145 K N 4.010 124.466 120.400 0.094 0.000 2.316 145 K HA 0.336 4.657 4.320 0.002 0.000 0.267 145 K C -2.374 174.045 176.600 -0.302 0.000 1.025 145 K CA -1.829 54.432 56.287 -0.042 0.000 0.896 145 K CB 1.058 33.559 32.500 0.002 0.000 1.124 145 K HN 0.228 nan 8.250 nan 0.000 0.451 146 P HA -0.075 nan 4.420 nan 0.000 0.264 146 P C 0.105 177.131 177.300 -0.456 0.000 1.193 146 P CA 0.074 62.457 63.100 -1.195 0.000 0.763 146 P CB 0.672 31.741 31.700 -1.052 0.000 0.810 147 G N 4.440 113.068 108.800 -0.287 0.000 2.572 147 G HA2 0.406 4.367 3.960 0.002 0.000 0.261 147 G HA3 0.406 4.367 3.960 0.002 0.000 0.261 147 G C -2.270 172.609 174.900 -0.035 0.000 1.197 147 G CA -1.014 44.041 45.100 -0.075 0.000 0.870 147 G HN 0.366 nan 8.290 nan 0.000 0.548 148 P HA 0.262 nan 4.420 nan 0.000 0.271 148 P C -0.634 176.683 177.300 0.028 0.000 1.216 148 P CA 0.084 63.184 63.100 0.001 0.000 0.776 148 P CB 1.122 32.821 31.700 -0.002 0.000 0.881 149 I N 2.803 123.393 120.570 0.033 0.000 2.406 149 I HA 0.297 4.468 4.170 0.002 0.000 0.290 149 I C 0.554 176.689 176.117 0.030 0.000 0.999 149 I CA -0.598 60.731 61.300 0.049 0.000 1.124 149 I CB 1.695 39.740 38.000 0.075 0.000 1.289 149 I HN 0.418 nan 8.210 nan 0.000 0.441 150 Q N 4.262 124.079 119.800 0.029 0.000 2.552 150 Q HA 0.468 4.809 4.340 0.002 0.000 0.289 150 Q C -0.123 175.888 176.000 0.017 0.000 1.097 150 Q CA -0.978 54.835 55.803 0.017 0.000 0.812 150 Q CB 1.341 30.087 28.738 0.014 0.000 1.460 150 Q HN 0.578 nan 8.270 nan 0.000 0.452 151 N N -0.477 118.229 118.700 0.010 0.000 2.721 151 N HA -0.269 4.472 4.740 0.002 0.000 0.249 151 N C 0.274 175.789 175.510 0.009 0.000 1.072 151 N CA 0.431 53.486 53.050 0.008 0.000 0.710 151 N CB -1.144 37.348 38.487 0.009 0.000 0.993 151 N HN 1.194 nan 8.380 nan 0.000 0.547 152 G N -0.648 108.157 108.800 0.008 0.000 2.168 152 G HA2 -0.329 3.632 3.960 0.002 0.000 0.257 152 G HA3 -0.329 3.632 3.960 0.002 0.000 0.257 152 G C -0.034 174.876 174.900 0.016 0.000 0.997 152 G CA 0.974 46.079 45.100 0.008 0.000 0.708 152 G HN 0.677 nan 8.290 nan 0.000 0.520 153 E N -0.817 119.398 120.200 0.025 0.000 2.342 153 E HA 0.563 4.914 4.350 0.002 0.000 0.257 153 E C 0.708 177.337 176.600 0.048 0.000 1.150 153 E CA -0.667 55.753 56.400 0.034 0.000 0.926 153 E CB 0.904 30.627 29.700 0.038 0.000 1.074 153 E HN 0.278 nan 8.360 nan 0.000 0.449 154 L N 0.998 122.253 121.223 0.054 0.000 2.357 154 L HA 0.301 4.642 4.340 0.002 0.000 0.273 154 L C 0.920 177.850 176.870 0.100 0.000 1.080 154 L CA -0.617 54.270 54.840 0.077 0.000 0.803 154 L CB 0.954 43.051 42.059 0.063 0.000 1.174 154 L HN 0.601 nan 8.230 nan 0.000 0.443 155 G N 0.926 109.813 108.800 0.145 0.000 2.664 155 G HA2 0.228 4.189 3.960 0.002 0.000 0.242 155 G HA3 0.228 4.189 3.960 0.002 0.000 0.242 155 G C -0.376 174.622 174.900 0.163 0.000 1.225 155 G CA -0.157 45.056 45.100 0.188 0.000 0.849 155 G HN 0.499 nan 8.290 nan 0.000 0.581 156 S N -0.978 114.826 115.700 0.174 0.000 2.513 156 S HA 0.434 4.905 4.470 0.002 0.000 0.299 156 S C 1.350 176.025 174.600 0.125 0.000 1.087 156 S CA -0.287 57.981 58.200 0.113 0.000 1.012 156 S CB 1.747 65.001 63.200 0.091 0.000 1.044 156 S HN 0.489 nan 8.310 nan 0.000 0.485 157 S N 2.741 118.428 115.700 -0.021 0.000 2.400 157 S HA -0.132 4.339 4.470 0.002 0.000 0.232 157 S C 2.127 176.699 174.600 -0.047 0.000 1.025 157 S CA 1.662 59.760 58.200 -0.171 0.000 0.993 157 S CB -0.458 62.605 63.200 -0.228 0.000 0.808 157 S HN 0.946 nan 8.310 nan 0.000 0.478 158 S N 2.549 118.241 115.700 -0.013 0.000 2.419 158 S HA -0.066 4.405 4.470 0.002 0.000 0.235 158 S C 1.317 175.964 174.600 0.078 0.000 1.019 158 S CA 0.954 59.157 58.200 0.006 0.000 0.982 158 S CB -0.385 62.837 63.200 0.036 0.000 0.789 158 S HN 0.422 nan 8.310 nan 0.000 0.490 159 N N 0.045 118.846 118.700 0.168 0.000 2.398 159 N HA 0.122 4.863 4.740 0.002 0.000 0.188 159 N C -1.095 174.565 175.510 0.249 0.000 1.122 159 N CA 0.108 53.268 53.050 0.183 0.000 0.866 159 N CB -0.147 38.438 38.487 0.162 0.000 0.970 159 N HN 0.504 nan 8.380 nan 0.000 0.462 160 W N 2.523 123.811 121.300 -0.020 0.000 2.388 160 W HA 0.269 4.930 4.660 0.002 0.000 0.308 160 W C 0.401 176.895 176.519 -0.043 0.000 1.263 160 W CA -0.397 56.943 57.345 -0.009 0.000 1.286 160 W CB 0.390 29.840 29.460 -0.016 0.000 1.294 160 W HN -0.196 nan 8.180 nan 0.000 0.493 161 Q N 3.075 122.951 119.800 0.127 0.000 2.241 161 Q HA 0.310 4.651 4.340 0.002 0.000 0.254 161 Q C -0.682 175.371 176.000 0.088 0.000 0.917 161 Q CA -1.260 54.586 55.803 0.071 0.000 0.919 161 Q CB 2.171 30.937 28.738 0.048 0.000 1.237 161 Q HN 0.415 nan 8.270 nan 0.000 0.434 162 L N 3.019 124.286 121.223 0.072 0.000 2.288 162 L HA 0.212 4.553 4.340 0.002 0.000 0.283 162 L C -0.505 176.432 176.870 0.111 0.000 1.072 162 L CA -0.212 54.702 54.840 0.124 0.000 0.862 162 L CB 0.277 42.435 42.059 0.165 0.000 1.245 162 L HN 0.472 nan 8.230 nan 0.000 0.432 163 D N 6.473 126.939 120.400 0.109 0.000 2.383 163 D HA 0.158 4.799 4.640 0.002 0.000 0.252 163 D C -1.474 174.885 176.300 0.098 0.000 1.166 163 D CA -1.091 52.963 54.000 0.090 0.000 0.879 163 D CB 1.318 42.168 40.800 0.082 0.000 1.164 163 D HN 0.398 nan 8.370 nan 0.000 0.462 164 P HA -0.181 nan 4.420 nan 0.000 0.217 164 P C 1.364 178.712 177.300 0.079 0.000 1.150 164 P CA 1.290 64.437 63.100 0.078 0.000 0.832 164 P CB 0.118 31.851 31.700 0.056 0.000 0.787 165 M N -0.552 119.091 119.600 0.071 0.000 2.156 165 M HA -0.103 4.378 4.480 0.002 0.000 0.264 165 M C 2.215 178.569 176.300 0.089 0.000 1.067 165 M CA 1.678 57.020 55.300 0.070 0.000 1.131 165 M CB -0.736 31.898 32.600 0.057 0.000 1.368 165 M HN -0.046 nan 8.290 nan 0.000 0.416 166 E N 0.521 120.779 120.200 0.097 0.000 2.051 166 E HA -0.228 4.123 4.350 0.002 0.000 0.192 166 E C 1.979 178.662 176.600 0.139 0.000 0.991 166 E CA 1.231 57.699 56.400 0.113 0.000 0.799 166 E CB -0.261 29.511 29.700 0.119 0.000 0.748 166 E HN 0.290 nan 8.360 nan 0.000 0.449 167 L N 1.072 122.390 121.223 0.158 0.000 2.017 167 L HA -0.108 4.233 4.340 0.002 0.000 0.208 167 L C 2.263 179.303 176.870 0.284 0.000 1.073 167 L CA 2.014 56.985 54.840 0.219 0.000 0.745 167 L CB -0.627 41.570 42.059 0.230 0.000 0.894 167 L HN 0.035 nan 8.230 nan 0.000 0.432 168 A N -0.489 122.443 122.820 0.187 0.000 1.940 168 A HA -0.134 4.187 4.320 0.002 0.000 0.219 168 A C 2.291 179.989 177.584 0.190 0.000 1.176 168 A CA 1.612 53.744 52.037 0.158 0.000 0.631 168 A CB -1.609 17.441 19.000 0.084 0.000 0.814 168 A HN 0.553 nan 8.150 nan 0.000 0.446 169 G N -0.940 107.949 108.800 0.149 0.000 2.509 169 G HA2 -0.115 3.846 3.960 0.002 0.000 0.218 169 G HA3 -0.115 3.846 3.960 0.002 0.000 0.218 169 G C 1.459 176.418 174.900 0.099 0.000 1.124 169 G CA 0.773 45.942 45.100 0.115 0.000 0.776 169 G HN 0.413 nan 8.290 nan 0.000 0.547 170 K N -0.120 120.348 120.400 0.113 0.000 2.361 170 K HA 0.146 4.467 4.320 0.002 0.000 0.196 170 K C 0.042 176.577 176.600 -0.109 0.000 1.039 170 K CA -0.251 56.037 56.287 0.001 0.000 1.001 170 K CB -0.035 32.442 32.500 -0.037 0.000 0.795 170 K HN 0.345 nan 8.250 nan 0.000 0.495 171 F N 1.851 121.692 119.950 -0.183 0.000 2.456 171 F HA 0.048 4.575 4.527 0.000 0.000 0.358 171 F C 1.343 176.929 175.800 -0.356 0.000 1.095 171 F CA 0.066 57.827 58.000 -0.399 0.000 1.216 171 F CB 0.875 39.385 39.000 -0.817 0.000 1.125 171 F HN -0.077 nan 8.300 nan 0.000 0.549 172 T N -2.152 112.319 114.554 -0.137 0.000 2.778 172 T HA 0.253 4.604 4.350 0.002 0.000 0.293 172 T C 0.797 175.520 174.700 0.038 0.000 1.144 172 T CA -0.168 61.921 62.100 -0.018 0.000 1.010 172 T CB 1.147 70.001 68.868 -0.024 0.000 1.325 172 T HN 0.432 nan 8.240 nan 0.000 0.515 173 S N 0.157 115.900 115.700 0.072 0.000 2.469 173 S HA -0.119 4.352 4.470 0.002 0.000 0.238 173 S C 1.645 176.263 174.600 0.030 0.000 0.998 173 S CA 0.601 58.847 58.200 0.077 0.000 0.957 173 S CB -0.711 62.524 63.200 0.058 0.000 0.764 173 S HN 0.853 nan 8.310 nan 0.000 0.514 174 R N 0.661 121.157 120.500 -0.006 0.000 2.334 174 R HA 0.150 4.490 4.340 0.002 0.000 0.216 174 R C -0.316 175.944 176.300 -0.066 0.000 0.905 174 R CA 0.095 56.175 56.100 -0.034 0.000 1.064 174 R CB -0.906 29.370 30.300 -0.041 0.000 1.046 174 R HN 0.187 nan 8.270 nan 0.000 0.508 175 T N 2.595 117.099 114.554 -0.084 0.000 2.817 175 T HA 0.042 4.393 4.350 0.002 0.000 0.295 175 T C 0.691 175.339 174.700 -0.087 0.000 0.958 175 T CA 0.153 62.166 62.100 -0.145 0.000 1.157 175 T CB 1.515 70.236 68.868 -0.245 0.000 0.898 175 T HN 0.140 nan 8.240 nan 0.000 0.536 176 K N 2.565 122.902 120.400 -0.106 0.000 2.214 176 K HA 0.475 4.796 4.320 0.002 0.000 0.201 176 K C 0.418 176.962 176.600 -0.092 0.000 1.049 176 K CA 0.392 56.631 56.287 -0.080 0.000 0.978 176 K CB 0.451 32.902 32.500 -0.082 0.000 0.842 176 K HN 0.685 nan 8.250 nan 0.000 0.474 177 A N 0.252 122.994 122.820 -0.130 0.000 2.556 177 A HA 0.637 4.958 4.320 0.002 0.000 0.294 177 A C -1.878 175.591 177.584 -0.193 0.000 1.091 177 A CA -0.764 51.187 52.037 -0.144 0.000 0.704 177 A CB 1.082 19.991 19.000 -0.152 0.000 1.300 177 A HN 0.219 nan 8.150 nan 0.000 0.406 178 L N 1.588 122.703 121.223 -0.179 0.000 2.365 178 L HA 0.779 5.120 4.340 0.002 0.000 0.273 178 L C -1.427 175.323 176.870 -0.200 0.000 1.000 178 L CA -0.789 53.931 54.840 -0.200 0.000 0.819 178 L CB 1.965 43.942 42.059 -0.135 0.000 1.284 178 L HN 0.471 nan 8.230 nan 0.000 0.418 179 V N 5.631 125.412 119.914 -0.223 0.000 2.350 179 V HA 0.347 4.468 4.120 0.002 0.000 0.276 179 V C -0.191 175.745 176.094 -0.262 0.000 1.028 179 V CA -0.468 61.642 62.300 -0.317 0.000 0.860 179 V CB 1.245 32.782 31.823 -0.477 0.000 0.990 179 V HN 0.568 nan 8.190 nan 0.000 0.453 180 L N 5.251 126.312 121.223 -0.270 0.000 2.307 180 L HA 0.551 4.892 4.340 0.002 0.000 0.284 180 L C -0.111 176.620 176.870 -0.232 0.000 1.023 180 L CA 0.169 54.844 54.840 -0.274 0.000 0.810 180 L CB 1.416 43.290 42.059 -0.307 0.000 1.231 180 L HN 0.736 nan 8.230 nan 0.000 0.423 181 N N 2.978 121.578 118.700 -0.167 0.000 2.531 181 N HA 0.354 5.095 4.740 0.002 0.000 0.268 181 N C -1.566 173.907 175.510 -0.061 0.000 1.023 181 N CA -0.144 52.895 53.050 -0.018 0.000 0.896 181 N CB 1.056 39.689 38.487 0.243 0.000 1.233 181 N HN 0.678 nan 8.380 nan 0.000 0.512 182 T N 3.216 117.742 114.554 -0.046 0.000 2.971 182 T HA 0.428 4.779 4.350 0.002 0.000 0.304 182 T C -2.893 171.921 174.700 0.189 0.000 1.038 182 T CA -1.368 60.780 62.100 0.081 0.000 1.007 182 T CB 1.582 70.454 68.868 0.006 0.000 1.055 182 T HN 0.276 nan 8.240 nan 0.000 0.451 183 P HA 0.119 nan 4.420 nan 0.000 0.266 183 P C -0.541 176.865 177.300 0.177 0.000 1.195 183 P CA -0.308 62.901 63.100 0.182 0.000 0.768 183 P CB 0.394 32.157 31.700 0.106 0.000 0.838 184 N N 3.206 122.007 118.700 0.169 0.000 2.497 184 N HA 0.016 4.757 4.740 0.002 0.000 0.271 184 N C -0.602 174.927 175.510 0.032 0.000 1.142 184 N CA 0.005 53.137 53.050 0.137 0.000 0.965 184 N CB 0.055 38.653 38.487 0.185 0.000 1.077 184 N HN 0.248 nan 8.380 nan 0.000 0.462 185 N N 4.252 122.965 118.700 0.022 0.000 2.425 185 N HA 0.340 5.081 4.740 0.002 0.000 0.268 185 N C -2.086 173.209 175.510 -0.357 0.000 0.991 185 N CA -2.065 50.906 53.050 -0.133 0.000 0.931 185 N CB 1.544 40.039 38.487 0.014 0.000 1.130 185 N HN 0.412 nan 8.380 nan 0.000 0.493 186 P HA 0.052 nan 4.420 nan 0.000 0.264 186 P C 1.082 178.182 177.300 -0.333 0.000 1.259 186 P CA -0.022 62.671 63.100 -0.679 0.000 0.841 186 P CB 0.693 31.792 31.700 -1.002 0.000 1.232 187 L N 0.440 121.477 121.223 -0.310 0.000 2.209 187 L HA 0.345 4.686 4.340 0.002 0.000 0.207 187 L C 1.540 178.283 176.870 -0.212 0.000 1.094 187 L CA 2.152 56.773 54.840 -0.365 0.000 0.790 187 L CB -1.171 40.571 42.059 -0.528 0.000 0.932 187 L HN 0.250 nan 8.230 nan 0.000 0.447 188 G N -0.083 108.660 108.800 -0.096 0.000 2.141 188 G HA2 -0.339 3.622 3.960 0.002 0.000 0.242 188 G HA3 -0.339 3.622 3.960 0.002 0.000 0.242 188 G C 0.485 175.362 174.900 -0.037 0.000 0.982 188 G CA 0.397 45.489 45.100 -0.013 0.000 0.662 188 G HN 0.500 nan 8.290 nan 0.000 0.527 189 K N 0.523 120.882 120.400 -0.069 0.000 2.350 189 K HA 0.480 4.801 4.320 0.002 0.000 0.279 189 K C 0.031 176.672 176.600 0.068 0.000 1.027 189 K CA -0.376 55.871 56.287 -0.067 0.000 0.969 189 K CB 0.726 33.140 32.500 -0.143 0.000 0.954 189 K HN 0.028 nan 8.250 nan 0.000 0.474 190 V N 6.342 126.275 119.914 0.031 0.000 2.311 190 V HA 0.213 4.334 4.120 0.002 0.000 0.275 190 V C -0.445 175.752 176.094 0.171 0.000 1.022 190 V CA -0.751 61.634 62.300 0.141 0.000 0.830 190 V CB 0.190 32.060 31.823 0.080 0.000 1.012 190 V HN 0.612 nan 8.190 nan 0.000 0.452 191 F N 3.554 123.522 119.950 0.031 0.000 2.572 191 F HA 0.193 4.722 4.527 0.003 0.000 0.370 191 F C 1.378 177.195 175.800 0.028 0.000 1.103 191 F CA 0.268 58.288 58.000 0.033 0.000 1.286 191 F CB 0.693 39.706 39.000 0.021 0.000 1.105 191 F HN 0.602 nan 8.300 nan 0.000 0.583 192 S N 3.728 119.514 115.700 0.144 0.000 2.614 192 S HA 0.277 4.748 4.470 0.002 0.000 0.265 192 S C 1.421 176.081 174.600 0.100 0.000 1.303 192 S CA -0.744 57.519 58.200 0.106 0.000 1.000 192 S CB 1.063 64.306 63.200 0.072 0.000 0.935 192 S HN 0.767 nan 8.310 nan 0.000 0.551 193 R N 0.832 121.370 120.500 0.063 0.000 2.096 193 R HA -0.186 4.155 4.340 0.002 0.000 0.240 193 R C 1.886 178.219 176.300 0.055 0.000 1.139 193 R CA 2.253 58.381 56.100 0.046 0.000 0.952 193 R CB -0.604 29.713 30.300 0.029 0.000 0.854 193 R HN 0.867 nan 8.270 nan 0.000 0.436 194 E N 0.273 120.505 120.200 0.055 0.000 2.085 194 E HA -0.204 4.147 4.350 0.002 0.000 0.194 194 E C 1.917 178.562 176.600 0.075 0.000 0.994 194 E CA 1.859 58.291 56.400 0.053 0.000 0.801 194 E CB -0.065 29.662 29.700 0.044 0.000 0.743 194 E HN 0.506 nan 8.360 nan 0.000 0.453 195 E N 0.357 120.619 120.200 0.102 0.000 2.077 195 E HA -0.139 4.212 4.350 0.002 0.000 0.193 195 E C 2.063 178.780 176.600 0.195 0.000 0.989 195 E CA 0.804 57.300 56.400 0.160 0.000 0.800 195 E CB -0.101 29.712 29.700 0.187 0.000 0.746 195 E HN 0.232 nan 8.360 nan 0.000 0.452 196 L N 0.778 122.100 121.223 0.166 0.000 2.093 196 L HA -0.174 4.167 4.340 0.002 0.000 0.208 196 L C 2.232 179.140 176.870 0.063 0.000 1.085 196 L CA 1.113 56.014 54.840 0.102 0.000 0.755 196 L CB -0.376 41.715 42.059 0.054 0.000 0.904 196 L HN 0.126 nan 8.230 nan 0.000 0.435 197 E N 0.148 120.381 120.200 0.056 0.000 2.110 197 E HA -0.251 4.100 4.350 0.002 0.000 0.193 197 E C 2.082 178.701 176.600 0.031 0.000 0.988 197 E CA 1.018 57.439 56.400 0.034 0.000 0.804 197 E CB -0.120 29.597 29.700 0.029 0.000 0.745 197 E HN 0.254 nan 8.360 nan 0.000 0.458 198 L N 0.653 121.907 121.223 0.052 0.000 2.017 198 L HA -0.171 4.170 4.340 0.002 0.000 0.208 198 L C 2.189 179.082 176.870 0.039 0.000 1.073 198 L CA 1.513 56.381 54.840 0.047 0.000 0.745 198 L CB -0.476 41.629 42.059 0.077 0.000 0.894 198 L HN -0.054 nan 8.230 nan 0.000 0.432 199 V N 0.327 120.289 119.914 0.079 0.000 2.295 199 V HA -0.306 3.815 4.120 0.002 0.000 0.246 199 V C 2.848 178.964 176.094 0.037 0.000 1.049 199 V CA 1.736 64.088 62.300 0.087 0.000 1.024 199 V CB -1.541 30.337 31.823 0.092 0.000 0.648 199 V HN 0.634 nan 8.190 nan 0.000 0.447 200 A N 0.888 123.721 122.820 0.021 0.000 1.908 200 A HA -0.240 4.080 4.320 0.002 0.000 0.218 200 A C 2.568 180.138 177.584 -0.022 0.000 1.181 200 A CA 2.545 54.585 52.037 0.005 0.000 0.627 200 A CB -0.876 18.129 19.000 0.008 0.000 0.818 200 A HN 0.706 nan 8.150 nan 0.000 0.445 201 S N -0.054 115.624 115.700 -0.036 0.000 2.368 201 S HA -0.109 4.362 4.470 0.002 0.000 0.225 201 S C 1.875 176.400 174.600 -0.124 0.000 1.030 201 S CA 1.563 59.724 58.200 -0.063 0.000 0.999 201 S CB -0.691 62.477 63.200 -0.053 0.000 0.844 201 S HN 0.425 nan 8.310 nan 0.000 0.459 202 L N 0.528 121.627 121.223 -0.208 0.000 2.109 202 L HA -0.010 4.331 4.340 0.002 0.000 0.207 202 L C 2.825 179.478 176.870 -0.361 0.000 1.086 202 L CA 0.744 55.306 54.840 -0.464 0.000 0.760 202 L CB -0.635 40.839 42.059 -0.975 0.000 0.910 202 L HN 0.434 nan 8.230 nan 0.000 0.437 203 C N -0.459 118.774 119.300 -0.111 0.000 2.425 203 C HA -0.157 4.304 4.460 0.002 0.000 0.277 203 C C 2.823 177.841 174.990 0.046 0.000 1.280 203 C CA 0.695 59.768 59.018 0.092 0.000 1.744 203 C CB -0.728 27.072 27.740 0.100 0.000 1.989 203 C HN 0.540 nan 8.230 nan 0.000 0.491 204 Q N -0.031 119.762 119.800 -0.012 0.000 2.083 204 Q HA -0.224 4.117 4.340 0.002 0.000 0.198 204 Q C 2.322 178.292 176.000 -0.050 0.000 0.969 204 Q CA 1.274 57.065 55.803 -0.020 0.000 0.838 204 Q CB -0.324 28.398 28.738 -0.026 0.000 0.900 204 Q HN 0.720 nan 8.270 nan 0.000 0.436 205 Q N 0.185 119.920 119.800 -0.107 0.000 2.096 205 Q HA -0.206 4.135 4.340 0.002 0.000 0.204 205 Q C 1.334 177.176 176.000 -0.263 0.000 0.982 205 Q CA 1.297 56.974 55.803 -0.211 0.000 0.850 205 Q CB 0.113 28.667 28.738 -0.306 0.000 0.901 205 Q HN 0.527 nan 8.270 nan 0.000 0.422 206 H N -0.477 118.562 119.070 -0.052 0.000 2.551 206 H HA 0.045 4.602 4.556 0.001 0.000 0.271 206 H C -0.204 175.155 175.328 0.052 0.000 0.984 206 H CA 0.690 56.758 56.048 0.033 0.000 1.164 206 H CB 0.432 30.286 29.762 0.153 0.000 1.437 206 H HN 0.366 nan 8.280 nan 0.000 0.550 207 D N 1.064 121.531 120.400 0.111 0.000 2.828 207 D HA -0.164 4.477 4.640 0.002 0.000 0.241 207 D C -0.964 175.393 176.300 0.095 0.000 1.142 207 D CA 0.218 54.263 54.000 0.075 0.000 0.755 207 D CB -1.309 39.517 40.800 0.044 0.000 1.014 207 D HN 0.012 nan 8.370 nan 0.000 0.420 208 V N 1.063 121.050 119.914 0.122 0.000 2.715 208 V HA 0.560 4.681 4.120 0.002 0.000 0.310 208 V C 0.654 176.771 176.094 0.038 0.000 1.054 208 V CA -0.968 61.394 62.300 0.104 0.000 0.928 208 V CB 2.264 34.228 31.823 0.235 0.000 1.007 208 V HN 0.102 nan 8.190 nan 0.000 0.437 209 V N 2.760 122.657 119.914 -0.028 0.000 2.465 209 V HA 0.233 4.354 4.120 0.002 0.000 0.279 209 V C 0.193 176.224 176.094 -0.106 0.000 1.045 209 V CA -0.382 61.867 62.300 -0.084 0.000 0.938 209 V CB 1.407 33.148 31.823 -0.136 0.000 0.986 209 V HN 1.019 nan 8.190 nan 0.000 0.467 210 C N 7.388 126.618 119.300 -0.116 0.000 2.265 210 C HA 0.567 5.028 4.460 0.002 0.000 0.332 210 C C 0.101 174.967 174.990 -0.206 0.000 1.248 210 C CA -0.683 58.254 59.018 -0.136 0.000 1.727 210 C CB -1.270 26.411 27.740 -0.098 0.000 2.348 210 C HN 0.778 nan 8.230 nan 0.000 0.519 211 I N 5.891 126.304 120.570 -0.262 0.000 2.297 211 I HA 0.233 4.404 4.170 0.002 0.000 0.291 211 I C 0.592 176.526 176.117 -0.304 0.000 1.033 211 I CA 0.400 61.501 61.300 -0.332 0.000 1.253 211 I CB 1.354 39.066 38.000 -0.479 0.000 1.396 211 I HN 0.608 nan 8.210 nan 0.000 0.476 212 T N 4.551 118.952 114.554 -0.254 0.000 2.788 212 T HA 0.151 4.502 4.350 0.002 0.000 0.296 212 T C -0.561 174.022 174.700 -0.195 0.000 1.009 212 T CA -0.629 61.343 62.100 -0.213 0.000 0.949 212 T CB 0.466 69.235 68.868 -0.165 0.000 0.946 212 T HN 0.474 nan 8.240 nan 0.000 0.453 213 D N 4.224 124.517 120.400 -0.179 0.000 2.411 213 D HA 0.182 4.823 4.640 0.002 0.000 0.225 213 D C 0.366 176.591 176.300 -0.125 0.000 1.156 213 D CA -0.254 53.657 54.000 -0.147 0.000 0.874 213 D CB 0.837 41.613 40.800 -0.041 0.000 1.034 213 D HN 0.654 nan 8.370 nan 0.000 0.502 214 E N 2.729 122.831 120.200 -0.164 0.000 2.609 214 E HA 0.039 4.390 4.350 0.002 0.000 0.208 214 E C 1.806 178.239 176.600 -0.278 0.000 1.013 214 E CA -0.092 56.226 56.400 -0.137 0.000 1.093 214 E CB 0.790 30.467 29.700 -0.039 0.000 1.129 214 E HN 0.437 nan 8.360 nan 0.000 0.450 215 V N -1.666 118.027 119.914 -0.369 0.000 2.469 215 V HA -0.265 3.856 4.120 0.002 0.000 0.251 215 V C 1.331 177.072 176.094 -0.588 0.000 1.064 215 V CA 1.390 63.368 62.300 -0.536 0.000 1.066 215 V CB -0.789 30.606 31.823 -0.713 0.000 0.667 215 V HN 0.290 nan 8.190 nan 0.000 0.461 216 Y N 1.064 121.213 120.300 -0.252 0.000 2.537 216 Y HA 0.268 4.820 4.550 0.003 0.000 0.303 216 Y C 2.335 178.043 175.900 -0.320 0.000 1.176 216 Y CA 0.194 58.146 58.100 -0.246 0.000 1.273 216 Y CB -0.789 37.541 38.460 -0.216 0.000 1.110 216 Y HN 0.394 nan 8.280 nan 0.000 0.518 217 Q N -0.170 119.349 119.800 -0.468 0.000 2.182 217 Q HA -0.269 4.072 4.340 0.002 0.000 0.213 217 Q C 0.963 176.468 176.000 -0.825 0.000 1.000 217 Q CA 2.923 58.103 55.803 -1.039 0.000 0.889 217 Q CB -0.257 27.715 28.738 -1.276 0.000 0.932 217 Q HN 0.675 nan 8.270 nan 0.000 0.415 218 W N -0.753 120.424 121.300 -0.206 0.000 2.863 218 W HA 0.163 4.822 4.660 -0.002 0.000 0.258 218 W C 0.341 176.825 176.519 -0.058 0.000 1.298 218 W CA -0.593 56.661 57.345 -0.152 0.000 1.451 218 W CB 0.413 29.680 29.460 -0.321 0.000 1.107 218 W HN 0.072 nan 8.180 nan 0.000 0.641 219 M N 2.357 122.011 119.600 0.091 0.000 3.213 219 M HA 0.215 4.696 4.480 0.002 0.000 0.275 219 M C -0.251 175.791 176.300 -0.431 0.000 1.424 219 M CA -0.424 54.845 55.300 -0.051 0.000 1.561 219 M CB -1.493 31.192 32.600 0.140 0.000 1.109 219 M HN -0.201 nan 8.290 nan 0.000 0.552 220 V N 0.017 119.653 119.914 -0.463 0.000 2.823 220 V HA 0.777 4.898 4.120 0.002 0.000 0.312 220 V C -1.257 174.542 176.094 -0.491 0.000 1.072 220 V CA -0.867 61.153 62.300 -0.467 0.000 0.937 220 V CB 2.080 33.851 31.823 -0.087 0.000 1.013 220 V HN 0.495 nan 8.190 nan 0.000 0.430 221 Y N 0.280 120.648 120.300 0.113 0.000 2.633 221 Y HA 0.652 5.203 4.550 0.003 0.000 0.339 221 Y C 0.534 176.528 175.900 0.157 0.000 1.045 221 Y CA -1.057 57.097 58.100 0.090 0.000 1.098 221 Y CB 1.027 39.504 38.460 0.029 0.000 1.296 221 Y HN 0.776 nan 8.280 nan 0.000 0.494 222 D N 0.331 120.912 120.400 0.301 0.000 2.911 222 D HA -0.173 4.468 4.640 0.002 0.000 0.227 222 D C 1.250 177.674 176.300 0.208 0.000 1.164 222 D CA 1.933 56.081 54.000 0.246 0.000 0.782 222 D CB -1.288 39.687 40.800 0.292 0.000 1.094 222 D HN 1.151 nan 8.370 nan 0.000 0.425 223 G N -0.844 108.049 108.800 0.156 0.000 2.179 223 G HA2 -0.345 3.616 3.960 0.002 0.000 0.260 223 G HA3 -0.345 3.616 3.960 0.002 0.000 0.260 223 G C 0.223 175.134 174.900 0.018 0.000 0.977 223 G CA 0.431 45.569 45.100 0.062 0.000 0.641 223 G HN 0.657 nan 8.290 nan 0.000 0.533 224 H N 0.811 119.916 119.070 0.060 0.000 2.732 224 H HA 0.307 4.863 4.556 0.001 0.000 0.351 224 H C 0.178 175.536 175.328 0.049 0.000 1.090 224 H CA 0.374 56.453 56.048 0.051 0.000 1.431 224 H CB 0.714 30.507 29.762 0.052 0.000 1.447 224 H HN 0.235 nan 8.280 nan 0.000 0.582 225 Q N 2.094 121.975 119.800 0.135 0.000 2.293 225 Q HA 0.103 4.443 4.340 0.002 0.000 0.261 225 Q C -0.378 175.688 176.000 0.111 0.000 0.960 225 Q CA -0.748 55.117 55.803 0.103 0.000 0.882 225 Q CB 1.734 30.508 28.738 0.060 0.000 1.275 225 Q HN 0.603 nan 8.270 nan 0.000 0.445 226 H N 2.318 121.389 119.070 0.002 0.000 2.848 226 H HA 0.297 4.854 4.556 0.000 0.000 0.317 226 H C -0.731 174.582 175.328 -0.025 0.000 1.046 226 H CA 0.303 56.328 56.048 -0.037 0.000 1.470 226 H CB 0.169 29.841 29.762 -0.149 0.000 1.483 226 H HN 0.474 nan 8.280 nan 0.000 0.548 227 I N 4.223 124.505 120.570 -0.479 0.000 2.406 227 I HA 0.171 4.342 4.170 0.002 0.000 0.290 227 I C -0.192 175.614 176.117 -0.518 0.000 0.999 227 I CA -0.632 60.459 61.300 -0.349 0.000 1.124 227 I CB 1.877 39.794 38.000 -0.137 0.000 1.289 227 I HN 0.537 nan 8.210 nan 0.000 0.441 228 S N 5.786 121.307 115.700 -0.298 0.000 2.465 228 S HA 0.291 4.762 4.470 0.002 0.000 0.279 228 S C 1.205 175.759 174.600 -0.076 0.000 1.201 228 S CA -0.485 57.623 58.200 -0.153 0.000 1.053 228 S CB 1.142 64.350 63.200 0.013 0.000 0.953 228 S HN 0.610 nan 8.310 nan 0.000 0.488 229 I N 3.295 123.819 120.570 -0.078 0.000 2.423 229 I HA -0.230 3.941 4.170 0.002 0.000 0.254 229 I C 2.169 178.290 176.117 0.006 0.000 1.151 229 I CA 1.046 62.321 61.300 -0.041 0.000 1.421 229 I CB -0.165 37.798 38.000 -0.061 0.000 1.079 229 I HN 0.791 nan 8.210 nan 0.000 0.431 230 A N -0.069 122.772 122.820 0.035 0.000 2.121 230 A HA -0.183 4.138 4.320 0.002 0.000 0.218 230 A C 2.349 180.038 177.584 0.175 0.000 1.154 230 A CA 1.616 53.728 52.037 0.125 0.000 0.679 230 A CB -0.680 18.435 19.000 0.191 0.000 0.795 230 A HN 0.609 nan 8.150 nan 0.000 0.458 231 S N -1.196 114.561 115.700 0.094 0.000 2.496 231 S HA 0.210 4.681 4.470 0.002 0.000 0.224 231 S C 0.483 175.109 174.600 0.044 0.000 0.996 231 S CA -0.216 58.021 58.200 0.061 0.000 0.927 231 S CB -0.475 62.741 63.200 0.027 0.000 0.774 231 S HN 0.172 nan 8.310 nan 0.000 0.524 232 L N 2.563 123.811 121.223 0.042 0.000 2.452 232 L HA 0.417 4.758 4.340 0.002 0.000 0.267 232 L C -2.313 174.582 176.870 0.042 0.000 1.188 232 L CA -1.844 53.014 54.840 0.031 0.000 0.821 232 L CB -0.444 41.627 42.059 0.021 0.000 1.102 232 L HN 0.014 nan 8.230 nan 0.000 0.470 233 P HA 0.138 nan 4.420 nan 0.000 0.262 233 P C 0.648 177.970 177.300 0.037 0.000 1.182 233 P CA 0.923 64.041 63.100 0.030 0.000 0.761 233 P CB 0.481 32.191 31.700 0.017 0.000 0.795 234 G N 2.766 111.597 108.800 0.052 0.000 2.184 234 G HA2 -0.313 3.648 3.960 0.002 0.000 0.264 234 G HA3 -0.313 3.648 3.960 0.002 0.000 0.264 234 G C 0.873 175.812 174.900 0.065 0.000 0.975 234 G CA 0.193 45.324 45.100 0.053 0.000 0.642 234 G HN 0.402 nan 8.290 nan 0.000 0.536 235 M N -0.926 118.724 119.600 0.083 0.000 2.466 235 M HA 0.233 4.714 4.480 0.002 0.000 0.265 235 M C 2.081 178.438 176.300 0.095 0.000 1.122 235 M CA 0.431 55.771 55.300 0.067 0.000 1.157 235 M CB -1.064 31.564 32.600 0.047 0.000 1.352 235 M HN 0.555 nan 8.290 nan 0.000 0.464 236 W N 2.171 123.465 121.300 -0.009 0.000 2.321 236 W HA -0.265 4.384 4.660 -0.017 0.000 0.306 236 W C 1.060 177.584 176.519 0.009 0.000 1.217 236 W CA 1.767 59.107 57.345 -0.009 0.000 1.257 236 W CB -0.155 29.302 29.460 -0.006 0.000 1.145 236 W HN 0.181 nan 8.180 nan 0.000 0.509 237 E N 0.103 120.319 120.200 0.027 0.000 2.472 237 E HA -0.161 4.190 4.350 0.002 0.000 0.200 237 E C 1.625 178.207 176.600 -0.030 0.000 1.046 237 E CA 1.032 57.437 56.400 0.008 0.000 0.871 237 E CB -0.212 29.563 29.700 0.126 0.000 0.806 237 E HN 0.554 nan 8.360 nan 0.000 0.533 238 R N -2.017 118.420 120.500 -0.105 0.000 2.592 238 R HA 0.297 4.638 4.340 0.002 0.000 0.439 238 R C -0.422 175.777 176.300 -0.168 0.000 0.995 238 R CA -0.251 55.786 56.100 -0.105 0.000 1.141 238 R CB 0.299 30.582 30.300 -0.028 0.000 1.495 238 R HN -0.180 nan 8.270 nan 0.000 0.579 239 T N 1.453 115.851 114.554 -0.261 0.000 2.876 239 T HA 0.493 4.844 4.350 0.002 0.000 0.289 239 T C -0.794 173.695 174.700 -0.352 0.000 1.014 239 T CA -0.556 61.392 62.100 -0.252 0.000 0.986 239 T CB 2.240 71.007 68.868 -0.168 0.000 1.021 239 T HN 0.083 nan 8.240 nan 0.000 0.458 240 L N 2.646 123.691 121.223 -0.297 0.000 2.325 240 L HA 0.501 4.842 4.340 0.002 0.000 0.281 240 L C -0.040 176.688 176.870 -0.237 0.000 1.004 240 L CA -0.704 53.958 54.840 -0.297 0.000 0.823 240 L CB 1.742 43.619 42.059 -0.303 0.000 1.236 240 L HN 0.610 nan 8.230 nan 0.000 0.415 241 T N 4.448 118.889 114.554 -0.188 0.000 2.771 241 T HA 0.611 4.962 4.350 0.002 0.000 0.281 241 T C -0.135 174.469 174.700 -0.159 0.000 0.982 241 T CA -0.221 61.797 62.100 -0.137 0.000 0.978 241 T CB 1.239 70.078 68.868 -0.050 0.000 0.930 241 T HN 0.259 nan 8.240 nan 0.000 0.447 242 I N 2.257 122.692 120.570 -0.224 0.000 2.474 242 I HA 0.693 4.864 4.170 0.002 0.000 0.294 242 I C 0.653 176.473 176.117 -0.496 0.000 1.005 242 I CA -0.534 60.559 61.300 -0.345 0.000 1.113 242 I CB 1.996 39.820 38.000 -0.293 0.000 1.289 242 I HN 0.737 nan 8.210 nan 0.000 0.436 243 G N 2.470 110.671 108.800 -0.998 0.000 2.680 243 G HA2 0.603 4.564 3.960 0.002 0.000 0.290 243 G HA3 0.603 4.564 3.960 0.002 0.000 0.290 243 G C -1.710 172.318 174.900 -1.452 0.000 1.355 243 G CA -0.486 43.906 45.100 -1.180 0.000 0.903 243 G HN 0.448 nan 8.290 nan 0.000 0.474 244 S N -0.992 114.144 115.700 -0.939 0.000 2.647 244 S HA 0.555 5.026 4.470 0.002 0.000 0.300 244 S C 1.092 175.627 174.600 -0.108 0.000 1.129 244 S CA 0.392 58.276 58.200 -0.527 0.000 1.029 244 S CB 1.371 64.364 63.200 -0.345 0.000 1.007 244 S HN 1.411 nan 8.310 nan 0.000 0.484 245 A N 4.583 127.539 122.820 0.228 0.000 1.933 245 A HA 0.267 4.588 4.320 0.002 0.000 0.218 245 A C 1.430 179.154 177.584 0.234 0.000 1.175 245 A CA 1.344 53.703 52.037 0.537 0.000 0.628 245 A CB -1.366 18.063 19.000 0.715 0.000 0.814 245 A HN 1.065 nan 8.150 nan 0.000 0.444 249 F N 2.468 122.430 119.950 0.020 0.000 2.668 249 F HA 0.514 5.041 4.527 -0.001 0.000 0.301 249 F C 0.961 176.521 175.800 -0.399 0.000 1.106 249 F CA -0.415 57.420 58.000 -0.275 0.000 1.289 249 F CB 0.208 38.891 39.000 -0.528 0.000 1.006 249 F HN -0.012 nan 8.300 nan 0.000 0.535 250 S N 0.946 116.617 115.700 -0.048 0.000 3.682 250 S HA -0.139 4.332 4.470 0.002 0.000 0.354 250 S C 0.370 174.830 174.600 -0.233 0.000 1.034 250 S CA 0.572 58.728 58.200 -0.075 0.000 1.084 250 S CB -1.522 61.609 63.200 -0.114 0.000 0.903 250 S HN 0.582 nan 8.310 nan 0.000 0.470 251 A N 0.335 122.955 122.820 -0.334 0.000 3.370 251 A HA 0.624 4.945 4.320 0.002 0.000 0.295 251 A C 1.140 178.528 177.584 -0.327 0.000 1.030 251 A CA 0.319 52.009 52.037 -0.578 0.000 0.883 251 A CB 0.027 18.067 19.000 -1.600 0.000 1.191 251 A HN 0.741 nan 8.150 nan 0.000 0.507 252 T N -2.622 111.855 114.554 -0.129 0.000 2.881 252 T HA -0.085 4.266 4.350 0.002 0.000 0.270 252 T C 1.722 176.409 174.700 -0.022 0.000 1.068 252 T CA 1.853 63.922 62.100 -0.052 0.000 1.131 252 T CB -0.226 68.619 68.868 -0.039 0.000 0.871 252 T HN 0.722 nan 8.240 nan 0.000 0.479 253 G N -0.516 108.283 108.800 -0.001 0.000 2.679 253 G HA2 0.025 3.986 3.960 0.002 0.000 0.212 253 G HA3 0.025 3.986 3.960 0.002 0.000 0.212 253 G C 0.963 176.056 174.900 0.322 0.000 1.137 253 G CA -0.077 45.084 45.100 0.101 0.000 0.787 253 G HN 0.497 nan 8.290 nan 0.000 0.534 254 W N 0.274 121.604 121.300 0.050 0.000 2.436 254 W HA 0.211 4.871 4.660 -0.000 0.000 0.284 254 W C 0.911 177.461 176.519 0.051 0.000 1.225 254 W CA -0.101 57.285 57.345 0.068 0.000 1.271 254 W CB 0.063 29.541 29.460 0.029 0.000 1.114 254 W HN 0.022 nan 8.180 nan 0.000 0.559 255 K N 0.045 120.604 120.400 0.265 0.000 3.451 255 K HA -0.162 4.159 4.320 0.002 0.000 0.273 255 K C -0.813 175.899 176.600 0.188 0.000 0.944 255 K CA 0.501 56.888 56.287 0.166 0.000 0.734 255 K CB -2.053 30.515 32.500 0.114 0.000 1.437 255 K HN 0.000 nan 8.250 nan 0.000 0.454 256 V N -0.300 119.756 119.914 0.237 0.000 2.540 256 V HA 0.819 4.940 4.120 0.002 0.000 0.302 256 V C 0.951 177.192 176.094 0.245 0.000 1.035 256 V CA -0.176 62.286 62.300 0.270 0.000 0.873 256 V CB 2.252 34.284 31.823 0.348 0.000 0.992 256 V HN 0.561 nan 8.190 nan 0.000 0.428 257 G N 2.787 111.708 108.800 0.200 0.000 2.866 257 G HA2 0.848 4.809 3.960 0.002 0.000 0.289 257 G HA3 0.848 4.809 3.960 0.002 0.000 0.289 257 G C -1.920 173.090 174.900 0.185 0.000 1.396 257 G CA -0.606 44.464 45.100 -0.050 0.000 0.848 257 G HN 0.977 nan 8.290 nan 0.000 0.515 258 W N -1.752 119.569 121.300 0.035 0.000 3.074 258 W HA 0.717 5.379 4.660 0.003 0.000 0.332 258 W C -1.656 174.813 176.519 -0.083 0.000 1.253 258 W CA -1.379 55.956 57.345 -0.016 0.000 1.180 258 W CB 1.169 30.616 29.460 -0.023 0.000 1.445 258 W HN 0.419 nan 8.180 nan 0.000 0.573 259 V N 2.394 122.384 119.914 0.126 0.000 2.656 259 V HA 0.597 4.718 4.120 0.002 0.000 0.307 259 V C -0.327 175.799 176.094 0.054 0.000 1.051 259 V CA -1.154 61.148 62.300 0.003 0.000 0.893 259 V CB 1.389 33.156 31.823 -0.093 0.000 0.999 259 V HN 0.593 nan 8.190 nan 0.000 0.426 260 L N 3.710 124.944 121.223 0.017 0.000 2.329 260 L HA 1.024 5.365 4.340 0.002 0.000 0.279 260 L C 0.517 177.286 176.870 -0.168 0.000 1.014 260 L CA -0.171 54.683 54.840 0.023 0.000 0.814 260 L CB 1.804 43.937 42.059 0.124 0.000 1.257 260 L HN 0.903 nan 8.230 nan 0.000 0.424 261 G N 2.383 111.020 108.800 -0.271 0.000 2.342 261 G HA2 0.375 4.336 3.960 0.002 0.000 0.297 261 G HA3 0.375 4.336 3.960 0.002 0.000 0.297 261 G C -3.330 171.178 174.900 -0.653 0.000 1.313 261 G CA -0.620 44.011 45.100 -0.782 0.000 0.830 261 G HN 0.285 nan 8.290 nan 0.000 0.506 262 P HA 0.231 nan 4.420 nan 0.000 0.277 262 P C -0.024 177.136 177.300 -0.233 0.000 1.240 262 P CA 0.050 62.940 63.100 -0.351 0.000 0.798 262 P CB 1.939 33.417 31.700 -0.371 0.000 0.979 263 D N 0.766 121.139 120.400 -0.045 0.000 2.158 263 D HA -0.250 4.391 4.640 0.002 0.000 0.197 263 D C 1.716 177.925 176.300 -0.151 0.000 0.995 263 D CA 1.469 55.415 54.000 -0.090 0.000 0.846 263 D CB -0.327 40.462 40.800 -0.019 0.000 0.941 263 D HN 0.524 nan 8.370 nan 0.000 0.456 264 H N -0.336 118.657 119.070 -0.129 0.000 2.521 264 H HA -0.013 4.540 4.556 -0.005 0.000 0.286 264 H C 1.983 177.240 175.328 -0.119 0.000 1.034 264 H CA 0.857 56.831 56.048 -0.124 0.000 1.278 264 H CB -0.304 29.421 29.762 -0.062 0.000 1.386 264 H HN 0.313 nan 8.280 nan 0.000 0.567 265 I N -0.177 119.994 120.570 -0.665 0.000 2.729 265 I HA -0.109 4.062 4.170 0.002 0.000 0.256 265 I C 2.546 178.483 176.117 -0.301 0.000 1.115 265 I CA 0.494 61.546 61.300 -0.413 0.000 1.446 265 I CB -0.114 37.579 38.000 -0.511 0.000 1.176 265 I HN 0.106 nan 8.210 nan 0.000 0.446 266 M N 2.190 121.584 119.600 -0.342 0.000 2.202 266 M HA -0.222 4.259 4.480 0.002 0.000 0.262 266 M C 2.230 178.333 176.300 -0.329 0.000 1.063 266 M CA 1.857 56.978 55.300 -0.297 0.000 1.097 266 M CB -0.487 31.952 32.600 -0.268 0.000 1.382 266 M HN 0.143 nan 8.290 nan 0.000 0.413 267 K N -1.893 118.270 120.400 -0.395 0.000 2.152 267 K HA -0.227 4.094 4.320 0.002 0.000 0.206 267 K C 1.583 177.927 176.600 -0.427 0.000 1.048 267 K CA 1.763 57.781 56.287 -0.448 0.000 0.933 267 K CB -0.900 31.323 32.500 -0.462 0.000 0.721 267 K HN 0.458 nan 8.250 nan 0.000 0.447 268 H N 0.543 119.514 119.070 -0.165 0.000 2.403 268 H HA 0.032 4.594 4.556 0.009 0.000 0.298 268 H C 2.130 177.378 175.328 -0.133 0.000 1.059 268 H CA 1.013 56.981 56.048 -0.133 0.000 1.363 268 H CB -0.070 29.614 29.762 -0.130 0.000 1.410 268 H HN 0.106 nan 8.280 nan 0.000 0.528 269 L N 0.720 121.900 121.223 -0.072 0.000 2.093 269 L HA -0.099 4.242 4.340 0.002 0.000 0.208 269 L C 2.658 179.485 176.870 -0.072 0.000 1.085 269 L CA 1.187 55.975 54.840 -0.086 0.000 0.755 269 L CB -0.386 41.595 42.059 -0.130 0.000 0.904 269 L HN 0.076 nan 8.230 nan 0.000 0.435 270 R N -1.058 119.322 120.500 -0.200 0.000 2.081 270 R HA -0.135 4.206 4.340 0.002 0.000 0.235 270 R C 2.164 178.473 176.300 0.015 0.000 1.131 270 R CA 1.811 57.754 56.100 -0.261 0.000 0.960 270 R CB -0.874 28.937 30.300 -0.814 0.000 0.856 270 R HN 0.369 nan 8.270 nan 0.000 0.436 271 T N 0.866 115.409 114.554 -0.019 0.000 2.708 271 T HA -0.110 4.241 4.350 0.002 0.000 0.266 271 T C 2.043 176.784 174.700 0.069 0.000 1.037 271 T CA 1.400 63.527 62.100 0.045 0.000 1.146 271 T CB -0.225 68.671 68.868 0.046 0.000 0.865 271 T HN -0.002 nan 8.240 nan 0.000 0.435 272 V N 1.231 121.178 119.914 0.055 0.000 2.295 272 V HA -0.231 3.890 4.120 0.002 0.000 0.246 272 V C 2.397 178.558 176.094 0.112 0.000 1.049 272 V CA 1.799 64.132 62.300 0.055 0.000 1.024 272 V CB -0.742 31.079 31.823 -0.004 0.000 0.648 272 V HN 0.635 nan 8.190 nan 0.000 0.447 273 H N 0.905 120.010 119.070 0.060 0.000 2.319 273 H HA -0.227 4.332 4.556 0.005 0.000 0.299 273 H C 2.472 177.825 175.328 0.041 0.000 1.092 273 H CA 2.259 58.360 56.048 0.089 0.000 1.302 273 H CB 0.085 29.925 29.762 0.130 0.000 1.373 273 H HN 0.708 nan 8.280 nan 0.000 0.497 274 Q N -0.352 119.490 119.800 0.071 0.000 2.291 274 Q HA -0.058 4.283 4.340 0.002 0.000 0.205 274 Q C 0.971 176.979 176.000 0.014 0.000 0.970 274 Q CA 1.222 56.941 55.803 -0.139 0.000 0.876 274 Q CB 0.053 28.729 28.738 -0.103 0.000 0.935 274 Q HN 0.296 nan 8.270 nan 0.000 0.455 275 N N 0.074 118.802 118.700 0.048 0.000 2.235 275 N HA 0.066 4.807 4.740 0.002 0.000 0.209 275 N C 0.388 175.942 175.510 0.073 0.000 1.122 275 N CA 0.789 53.885 53.050 0.076 0.000 0.845 275 N CB 1.214 39.743 38.487 0.070 0.000 1.004 275 N HN 0.466 nan 8.380 nan 0.000 0.499 276 S N -1.370 114.358 115.700 0.045 0.000 3.472 276 S HA 0.028 4.499 4.470 0.002 0.000 0.247 276 S C 1.527 176.144 174.600 0.028 0.000 1.084 276 S CA 0.269 58.511 58.200 0.070 0.000 0.795 276 S CB -0.214 63.079 63.200 0.154 0.000 0.892 276 S HN -0.017 nan 8.310 nan 0.000 0.513 277 V N -2.980 116.884 119.914 -0.084 0.000 3.484 277 V HA 0.494 4.615 4.120 0.002 0.000 0.252 277 V C 1.277 177.339 176.094 -0.055 0.000 1.282 277 V CA 0.611 62.874 62.300 -0.062 0.000 1.104 277 V CB -0.450 31.347 31.823 -0.044 0.000 0.868 277 V HN 0.498 nan 8.190 nan 0.000 0.457 278 F N 0.393 120.050 119.950 -0.489 0.000 2.555 278 F HA -0.294 4.237 4.527 0.007 0.000 0.693 278 F C 0.787 176.279 175.800 -0.514 0.000 0.487 278 F CA 2.359 60.039 58.000 -0.532 0.000 0.748 278 F CB -0.873 37.801 39.000 -0.543 0.000 1.624 278 F HN 0.458 nan 8.300 nan 0.000 0.266 279 H N -0.754 118.437 119.070 0.201 0.000 2.622 279 H HA 0.521 5.078 4.556 0.002 0.000 0.363 279 H C -0.532 174.933 175.328 0.229 0.000 1.151 279 H CA -0.499 55.689 56.048 0.233 0.000 1.184 279 H CB 1.360 31.260 29.762 0.230 0.000 1.643 279 H HN 0.149 nan 8.280 nan 0.000 0.531 280 C N 2.743 122.276 119.300 0.388 0.000 2.382 280 C HA 0.265 4.726 4.460 0.002 0.000 0.363 280 C C -1.742 173.384 174.990 0.228 0.000 1.213 280 C CA -1.163 58.029 59.018 0.290 0.000 2.363 280 C CB 0.518 28.420 27.740 0.269 0.000 2.397 280 C HN 0.603 nan 8.230 nan 0.000 0.573 281 P HA 0.104 nan 4.420 nan 0.000 0.266 281 P C 0.555 177.869 177.300 0.024 0.000 1.195 281 P CA 0.512 63.663 63.100 0.085 0.000 0.768 281 P CB 0.420 32.153 31.700 0.055 0.000 0.838 282 T N 1.145 115.687 114.554 -0.021 0.000 2.770 282 T HA -0.137 4.214 4.350 0.002 0.000 0.263 282 T C 1.605 176.122 174.700 -0.305 0.000 1.039 282 T CA 1.425 63.443 62.100 -0.138 0.000 1.142 282 T CB -0.325 68.479 68.868 -0.107 0.000 0.868 282 T HN 0.499 nan 8.240 nan 0.000 0.435 283 Q N 1.126 120.803 119.800 -0.205 0.000 2.123 283 Q HA -0.052 4.289 4.340 0.002 0.000 0.199 283 Q C 2.719 178.450 176.000 -0.449 0.000 0.966 283 Q CA 1.541 57.209 55.803 -0.224 0.000 0.845 283 Q CB -0.194 28.542 28.738 -0.002 0.000 0.907 283 Q HN 0.613 nan 8.270 nan 0.000 0.439 284 S N 0.583 115.956 115.700 -0.545 0.000 2.399 284 S HA -0.226 4.245 4.470 0.002 0.000 0.231 284 S C 1.875 176.158 174.600 -0.528 0.000 1.022 284 S CA 1.021 58.631 58.200 -0.983 0.000 0.983 284 S CB -0.265 62.536 63.200 -0.666 0.000 0.803 284 S HN 0.327 nan 8.310 nan 0.000 0.480 285 Q N 1.251 120.885 119.800 -0.277 0.000 2.084 285 Q HA 0.011 4.352 4.340 0.002 0.000 0.202 285 Q C 2.670 178.611 176.000 -0.098 0.000 0.978 285 Q CA 1.389 57.143 55.803 -0.081 0.000 0.844 285 Q CB -0.584 28.165 28.738 0.017 0.000 0.898 285 Q HN 0.763 nan 8.270 nan 0.000 0.426 286 A N 1.246 123.830 122.820 -0.392 0.000 1.908 286 A HA -0.195 4.126 4.320 0.002 0.000 0.218 286 A C 2.306 179.828 177.584 -0.103 0.000 1.181 286 A CA 1.765 53.660 52.037 -0.238 0.000 0.627 286 A CB -0.827 17.936 19.000 -0.395 0.000 0.818 286 A HN 0.417 nan 8.150 nan 0.000 0.445 287 A N -0.643 121.998 122.820 -0.299 0.000 1.877 287 A HA -0.015 4.306 4.320 0.002 0.000 0.216 287 A C 2.225 179.737 177.584 -0.120 0.000 1.186 287 A CA 1.860 53.701 52.037 -0.327 0.000 0.620 287 A CB -0.958 17.482 19.000 -0.935 0.000 0.822 287 A HN 0.440 nan 8.150 nan 0.000 0.443 288 V N -0.163 119.735 119.914 -0.027 0.000 2.427 288 V HA -0.213 3.908 4.120 0.002 0.000 0.248 288 V C 3.013 179.239 176.094 0.221 0.000 1.051 288 V CA 1.788 64.196 62.300 0.179 0.000 1.048 288 V CB -1.235 30.826 31.823 0.396 0.000 0.666 288 V HN 0.617 nan 8.190 nan 0.000 0.456 289 A N -0.098 122.850 122.820 0.214 0.000 1.877 289 A HA -0.277 4.044 4.320 0.002 0.000 0.216 289 A C 2.294 179.968 177.584 0.150 0.000 1.186 289 A CA 1.987 54.164 52.037 0.233 0.000 0.620 289 A CB -0.521 18.623 19.000 0.240 0.000 0.822 289 A HN 0.617 nan 8.150 nan 0.000 0.443 290 E N -0.098 120.155 120.200 0.088 0.000 2.110 290 E HA -0.148 4.203 4.350 0.002 0.000 0.193 290 E C 2.060 178.662 176.600 0.003 0.000 0.988 290 E CA 1.385 57.816 56.400 0.052 0.000 0.804 290 E CB -0.082 29.659 29.700 0.069 0.000 0.745 290 E HN 0.560 nan 8.360 nan 0.000 0.458 291 S N -0.128 115.515 115.700 -0.094 0.000 2.368 291 S HA -0.087 4.384 4.470 0.002 0.000 0.224 291 S C 1.504 175.978 174.600 -0.210 0.000 1.029 291 S CA 0.843 58.872 58.200 -0.285 0.000 0.988 291 S CB -0.313 62.219 63.200 -1.114 0.000 0.838 291 S HN 0.275 nan 8.310 nan 0.000 0.462 292 F N 2.014 121.965 119.950 0.003 0.000 2.234 292 F HA -0.025 4.507 4.527 0.009 0.000 0.299 292 F C 2.319 177.965 175.800 -0.255 0.000 1.087 292 F CA 0.756 58.755 58.000 -0.002 0.000 1.340 292 F CB -0.554 38.490 39.000 0.073 0.000 1.031 292 F HN 0.235 nan 8.300 nan 0.000 0.500 293 E N -0.456 119.753 120.200 0.015 0.000 2.077 293 E HA -0.233 4.118 4.350 0.002 0.000 0.193 293 E C 2.425 178.924 176.600 -0.168 0.000 0.989 293 E CA 0.858 57.210 56.400 -0.081 0.000 0.800 293 E CB -0.201 29.479 29.700 -0.034 0.000 0.746 293 E HN 0.116 nan 8.360 nan 0.000 0.452 294 R N 1.056 121.432 120.500 -0.207 0.000 2.081 294 R HA -0.161 4.180 4.340 0.002 0.000 0.235 294 R C 1.760 177.799 176.300 -0.435 0.000 1.131 294 R CA 1.319 57.213 56.100 -0.342 0.000 0.960 294 R CB -0.057 29.936 30.300 -0.510 0.000 0.856 294 R HN 0.159 nan 8.270 nan 0.000 0.436 295 E N 0.430 120.334 120.200 -0.494 0.000 2.152 295 E HA -0.177 4.174 4.350 0.002 0.000 0.192 295 E C 1.849 178.195 176.600 -0.423 0.000 0.983 295 E CA 0.660 56.719 56.400 -0.569 0.000 0.818 295 E CB -0.102 29.054 29.700 -0.906 0.000 0.758 295 E HN 0.475 nan 8.360 nan 0.000 0.467 296 Q N 0.299 119.785 119.800 -0.524 0.000 2.079 296 Q HA -0.140 4.201 4.340 0.002 0.000 0.200 296 Q C 2.211 178.155 176.000 -0.094 0.000 0.974 296 Q CA 0.757 56.312 55.803 -0.412 0.000 0.840 296 Q CB -0.010 28.477 28.738 -0.418 0.000 0.898 296 Q HN 0.140 nan 8.270 nan 0.000 0.430 297 L N 0.314 121.460 121.223 -0.128 0.000 2.083 297 L HA -0.097 4.244 4.340 0.002 0.000 0.209 297 L C 1.488 178.338 176.870 -0.034 0.000 1.083 297 L CA 1.605 56.404 54.840 -0.068 0.000 0.752 297 L CB -0.027 41.973 42.059 -0.098 0.000 0.899 297 L HN 0.252 nan 8.230 nan 0.000 0.433 298 L N -1.295 119.886 121.223 -0.070 0.000 2.741 298 L HA 0.133 4.474 4.340 0.002 0.000 0.237 298 L C 0.049 176.939 176.870 0.034 0.000 1.178 298 L CA -0.648 54.162 54.840 -0.050 0.000 0.973 298 L CB -0.362 41.614 42.059 -0.139 0.000 1.255 298 L HN 0.040 nan 8.230 nan 0.000 0.498 299 F N 2.317 122.247 119.950 -0.035 0.000 2.602 299 F HA 0.003 4.534 4.527 0.007 0.000 0.385 299 F C 1.440 177.300 175.800 0.100 0.000 1.063 299 F CA 0.293 58.340 58.000 0.079 0.000 1.233 299 F CB 0.010 39.135 39.000 0.210 0.000 1.067 299 F HN 0.185 nan 8.300 nan 0.000 0.564 300 R N 1.330 121.511 120.500 -0.533 0.000 3.884 300 R HA -0.241 4.100 4.340 0.002 0.000 0.464 300 R C -0.018 176.193 176.300 -0.148 0.000 0.963 300 R CA 1.264 57.113 56.100 -0.418 0.000 1.408 300 R CB -1.427 28.602 30.300 -0.452 0.000 2.054 300 R HN 0.734 nan 8.270 nan 0.000 0.522 301 Q N 1.314 121.065 119.800 -0.082 0.000 2.299 301 Q HA 0.152 4.493 4.340 0.002 0.000 0.246 301 Q C -1.463 174.524 176.000 -0.022 0.000 0.935 301 Q CA -1.668 54.111 55.803 -0.039 0.000 0.887 301 Q CB 0.778 29.499 28.738 -0.027 0.000 1.223 301 Q HN -0.038 nan 8.270 nan 0.000 0.439 302 P HA -0.150 nan 4.420 nan 0.000 0.226 302 P C 0.820 178.131 177.300 0.018 0.000 1.153 302 P CA 1.174 64.280 63.100 0.009 0.000 0.777 302 P CB 0.281 31.986 31.700 0.010 0.000 0.794 303 S N -1.220 114.482 115.700 0.003 0.000 2.528 303 S HA 0.033 4.504 4.470 0.002 0.000 0.219 303 S C 1.085 175.682 174.600 -0.005 0.000 0.985 303 S CA -0.211 57.992 58.200 0.005 0.000 0.914 303 S CB -1.030 62.162 63.200 -0.014 0.000 0.776 303 S HN 0.237 nan 8.310 nan 0.000 0.526 304 S N 0.580 116.266 115.700 -0.023 0.000 2.576 304 S HA 0.280 4.751 4.470 0.002 0.000 0.276 304 S C 0.554 175.187 174.600 0.056 0.000 1.339 304 S CA -0.631 57.530 58.200 -0.064 0.000 1.039 304 S CB 0.227 63.375 63.200 -0.087 0.000 0.902 304 S HN 0.311 nan 8.310 nan 0.000 0.516 305 Y N 2.483 122.721 120.300 -0.104 0.000 2.224 305 Y HA -0.066 4.485 4.550 0.001 0.000 0.289 305 Y C 1.428 177.504 175.900 0.293 0.000 1.146 305 Y CA 1.428 59.601 58.100 0.122 0.000 1.182 305 Y CB -0.395 38.194 38.460 0.216 0.000 0.983 305 Y HN 0.756 nan 8.280 nan 0.000 0.524 306 F N -1.621 118.399 119.950 0.116 0.000 2.451 306 F HA -0.098 4.429 4.527 -0.001 0.000 0.299 306 F C 2.165 178.038 175.800 0.121 0.000 1.101 306 F CA 0.363 58.390 58.000 0.045 0.000 1.436 306 F CB -1.248 37.626 39.000 -0.209 0.000 1.074 306 F HN -0.055 nan 8.300 nan 0.000 0.553 307 V N -0.866 119.192 119.914 0.239 0.000 2.492 307 V HA -0.136 3.985 4.120 0.002 0.000 0.241 307 V C 2.189 178.360 176.094 0.128 0.000 1.041 307 V CA 1.117 63.513 62.300 0.160 0.000 1.057 307 V CB -0.470 31.405 31.823 0.088 0.000 0.711 307 V HN 0.177 nan 8.190 nan 0.000 0.468 308 Q N -0.892 118.974 119.800 0.109 0.000 2.046 308 Q HA -0.174 4.167 4.340 0.002 0.000 0.200 308 Q C 2.163 178.213 176.000 0.083 0.000 0.975 308 Q CA 1.929 57.787 55.803 0.091 0.000 0.836 308 Q CB -0.209 28.598 28.738 0.114 0.000 0.896 308 Q HN 0.591 nan 8.270 nan 0.000 0.428 309 F N 1.860 121.699 119.950 -0.186 0.000 2.113 309 F HA -0.069 4.459 4.527 0.002 0.000 0.297 309 F C -1.018 174.782 175.800 0.001 0.000 1.103 309 F CA 0.745 58.591 58.000 -0.256 0.000 1.248 309 F CB -1.117 37.391 39.000 -0.819 0.000 0.999 309 F HN 0.011 nan 8.300 nan 0.000 0.475 310 P HA -0.200 nan 4.420 nan 0.000 0.216 310 P C 1.404 178.780 177.300 0.127 0.000 1.150 310 P CA 1.907 65.065 63.100 0.096 0.000 0.837 310 P CB -0.207 31.592 31.700 0.164 0.000 0.786 311 Q N -0.736 119.108 119.800 0.073 0.000 2.079 311 Q HA -0.107 4.234 4.340 0.002 0.000 0.200 311 Q C 2.269 178.257 176.000 -0.020 0.000 0.974 311 Q CA 1.647 57.480 55.803 0.050 0.000 0.840 311 Q CB -0.678 28.089 28.738 0.048 0.000 0.898 311 Q HN 0.178 nan 8.270 nan 0.000 0.430 312 A N 0.697 123.478 122.820 -0.065 0.000 1.902 312 A HA -0.167 4.154 4.320 0.002 0.000 0.217 312 A C 2.017 179.504 177.584 -0.161 0.000 1.181 312 A CA 1.266 53.240 52.037 -0.106 0.000 0.623 312 A CB -0.312 18.630 19.000 -0.098 0.000 0.818 312 A HN 0.235 nan 8.150 nan 0.000 0.443 313 M N -0.707 118.750 119.600 -0.238 0.000 2.319 313 M HA -0.111 4.370 4.480 0.002 0.000 0.265 313 M C 2.186 178.336 176.300 -0.250 0.000 1.068 313 M CA 1.430 56.631 55.300 -0.165 0.000 1.118 313 M CB -1.337 31.165 32.600 -0.163 0.000 1.395 313 M HN 0.683 nan 8.290 nan 0.000 0.435 314 Q N 0.544 120.176 119.800 -0.280 0.000 2.135 314 Q HA -0.169 4.172 4.340 0.002 0.000 0.204 314 Q C 2.084 177.858 176.000 -0.376 0.000 0.981 314 Q CA 1.517 57.016 55.803 -0.507 0.000 0.856 314 Q CB 0.115 28.734 28.738 -0.198 0.000 0.902 314 Q HN 0.464 nan 8.270 nan 0.000 0.425 315 R N -0.695 119.676 120.500 -0.214 0.000 2.081 315 R HA -0.117 4.224 4.340 0.002 0.000 0.235 315 R C 2.505 178.719 176.300 -0.143 0.000 1.131 315 R CA 1.414 57.426 56.100 -0.146 0.000 0.960 315 R CB -0.436 29.817 30.300 -0.079 0.000 0.856 315 R HN 0.367 nan 8.270 nan 0.000 0.436 316 C N 0.309 119.513 119.300 -0.160 0.000 2.429 316 C HA -0.063 4.398 4.460 0.002 0.000 0.277 316 C C 2.716 177.526 174.990 -0.301 0.000 1.262 316 C CA 0.417 59.361 59.018 -0.123 0.000 1.733 316 C CB -0.918 26.827 27.740 0.007 0.000 2.010 316 C HN 0.495 nan 8.230 nan 0.000 0.483 317 R N 1.217 121.260 120.500 -0.761 0.000 2.094 317 R HA -0.180 4.161 4.340 0.002 0.000 0.239 317 R C 1.674 177.637 176.300 -0.563 0.000 1.137 317 R CA 2.358 57.712 56.100 -1.243 0.000 0.943 317 R CB -0.527 28.766 30.300 -1.678 0.000 0.850 317 R HN 0.466 nan 8.270 nan 0.000 0.433 318 D N -0.826 119.339 120.400 -0.392 0.000 2.117 318 D HA -0.188 4.452 4.640 0.002 0.000 0.197 318 D C 1.752 177.996 176.300 -0.093 0.000 0.987 318 D CA 1.510 55.383 54.000 -0.211 0.000 0.829 318 D CB -0.547 40.155 40.800 -0.164 0.000 0.961 318 D HN 0.550 nan 8.370 nan 0.000 0.460 319 H N -0.177 118.785 119.070 -0.180 0.000 2.290 319 H HA -0.097 4.460 4.556 0.002 0.000 0.298 319 H C 2.259 177.516 175.328 -0.119 0.000 1.087 319 H CA 1.472 57.447 56.048 -0.122 0.000 1.291 319 H CB -0.037 29.668 29.762 -0.094 0.000 1.369 319 H HN 0.024 nan 8.280 nan 0.000 0.492 320 M N 0.268 119.867 119.600 -0.000 0.000 2.159 320 M HA -0.133 4.348 4.480 0.002 0.000 0.263 320 M C 2.084 178.333 176.300 -0.086 0.000 1.063 320 M CA 1.469 56.726 55.300 -0.072 0.000 1.110 320 M CB 0.005 32.553 32.600 -0.086 0.000 1.374 320 M HN 0.391 nan 8.290 nan 0.000 0.411 321 I N -0.459 120.049 120.570 -0.104 0.000 2.208 321 I HA -0.349 3.822 4.170 0.002 0.000 0.245 321 I C 2.701 178.782 176.117 -0.061 0.000 1.097 321 I CA 1.346 62.593 61.300 -0.087 0.000 1.363 321 I CB -0.596 37.344 38.000 -0.101 0.000 1.051 321 I HN 0.375 nan 8.210 nan 0.000 0.413 322 R N 0.639 121.112 120.500 -0.045 0.000 2.070 322 R HA -0.147 4.194 4.340 0.002 0.000 0.233 322 R C 2.453 178.733 176.300 -0.033 0.000 1.137 322 R CA 2.017 58.093 56.100 -0.040 0.000 0.945 322 R CB -0.164 30.106 30.300 -0.050 0.000 0.845 322 R HN 0.248 nan 8.270 nan 0.000 0.430 323 S N 1.207 116.906 115.700 -0.002 0.000 2.356 323 S HA -0.094 4.377 4.470 0.002 0.000 0.223 323 S C 1.966 176.523 174.600 -0.072 0.000 1.032 323 S CA 1.167 59.365 58.200 -0.004 0.000 1.005 323 S CB -0.210 63.034 63.200 0.073 0.000 0.867 323 S HN 0.292 nan 8.310 nan 0.000 0.449 324 L N 1.335 122.484 121.223 -0.122 0.000 2.131 324 L HA -0.134 4.207 4.340 0.002 0.000 0.210 324 L C 2.568 179.362 176.870 -0.126 0.000 1.092 324 L CA 1.031 55.760 54.840 -0.185 0.000 0.759 324 L CB -0.580 41.303 42.059 -0.294 0.000 0.903 324 L HN 0.368 nan 8.230 nan 0.000 0.435 325 Q N -0.290 119.462 119.800 -0.080 0.000 2.291 325 Q HA -0.167 4.174 4.340 0.002 0.000 0.206 325 Q C 2.362 178.323 176.000 -0.065 0.000 0.976 325 Q CA 1.579 57.352 55.803 -0.050 0.000 0.875 325 Q CB -0.109 28.609 28.738 -0.033 0.000 0.927 325 Q HN 0.620 nan 8.270 nan 0.000 0.450 326 S N -0.172 115.479 115.700 -0.083 0.000 2.474 326 S HA -0.073 4.398 4.470 0.002 0.000 0.235 326 S C 1.724 176.251 174.600 -0.121 0.000 0.997 326 S CA 0.972 59.124 58.200 -0.080 0.000 0.949 326 S CB -0.109 63.055 63.200 -0.060 0.000 0.766 326 S HN 0.317 nan 8.310 nan 0.000 0.517 327 V N -3.169 116.619 119.914 -0.210 0.000 3.427 327 V HA 0.741 4.862 4.120 0.002 0.000 0.305 327 V C 1.256 177.278 176.094 -0.121 0.000 1.412 327 V CA 0.059 62.153 62.300 -0.343 0.000 1.086 327 V CB -0.670 30.546 31.823 -1.011 0.000 0.964 327 V HN 0.734 nan 8.190 nan 0.000 0.439 328 G N 0.810 109.583 108.800 -0.045 0.000 2.157 328 G HA2 -0.210 3.751 3.960 0.002 0.000 0.239 328 G HA3 -0.210 3.751 3.960 0.002 0.000 0.239 328 G C -0.118 174.893 174.900 0.185 0.000 0.982 328 G CA 0.196 45.303 45.100 0.013 0.000 0.650 328 G HN 0.571 nan 8.290 nan 0.000 0.527 329 L N 0.386 121.728 121.223 0.199 0.000 2.417 329 L HA 0.471 4.812 4.340 0.002 0.000 0.268 329 L C 0.426 177.373 176.870 0.129 0.000 1.158 329 L CA -0.247 54.728 54.840 0.226 0.000 0.819 329 L CB 0.698 42.837 42.059 0.134 0.000 1.112 329 L HN -0.135 nan 8.230 nan 0.000 0.458 330 K N 3.144 123.640 120.400 0.160 0.000 2.478 330 K HA 0.388 4.709 4.320 0.002 0.000 0.236 330 K C -2.497 174.203 176.600 0.167 0.000 1.021 330 K CA -1.897 54.470 56.287 0.133 0.000 1.010 330 K CB 1.365 33.944 32.500 0.132 0.000 1.331 330 K HN 0.159 nan 8.250 nan 0.000 0.470 331 P HA 0.182 nan 4.420 nan 0.000 0.269 331 P C -0.048 177.342 177.300 0.150 0.000 1.209 331 P CA -0.117 63.062 63.100 0.133 0.000 0.776 331 P CB 0.697 32.431 31.700 0.057 0.000 0.876 332 I N 3.375 124.044 120.570 0.164 0.000 2.321 332 I HA 0.252 4.423 4.170 0.002 0.000 0.291 332 I C 0.473 176.629 176.117 0.065 0.000 0.998 332 I CA -0.709 60.672 61.300 0.136 0.000 1.227 332 I CB 0.597 38.676 38.000 0.131 0.000 1.368 332 I HN 0.156 nan 8.210 nan 0.000 0.466 333 I N 9.379 129.977 120.570 0.048 0.000 2.505 333 I HA 0.113 4.284 4.170 0.002 0.000 0.287 333 I C -1.958 174.159 176.117 -0.001 0.000 1.104 333 I CA -1.380 59.926 61.300 0.010 0.000 1.387 333 I CB 0.114 38.116 38.000 0.003 0.000 1.404 333 I HN 0.289 nan 8.210 nan 0.000 0.528 334 P HA 0.194 nan 4.420 nan 0.000 0.286 334 P C -0.720 176.637 177.300 0.094 0.000 1.261 334 P CA -0.521 62.612 63.100 0.055 0.000 0.821 334 P CB 1.420 33.227 31.700 0.178 0.000 1.013 335 Q N 0.517 120.321 119.800 0.008 0.000 2.392 335 Q HA 0.362 4.703 4.340 0.002 0.000 0.203 335 Q C 0.956 176.981 176.000 0.040 0.000 0.917 335 Q CA 0.506 56.273 55.803 -0.059 0.000 0.939 335 Q CB 0.222 28.654 28.738 -0.511 0.000 1.063 335 Q HN 0.748 nan 8.270 nan 0.000 0.516 336 G N -1.405 107.451 108.800 0.092 0.000 2.548 336 G HA2 0.519 4.480 3.960 0.002 0.000 0.301 336 G HA3 0.519 4.480 3.960 0.002 0.000 0.301 336 G C -1.145 173.787 174.900 0.054 0.000 1.349 336 G CA -0.135 44.897 45.100 -0.113 0.000 0.792 336 G HN 0.515 nan 8.290 nan 0.000 0.481 337 S N -2.317 113.315 115.700 -0.114 0.000 3.976 337 S HA -0.229 4.242 4.470 0.002 0.000 0.652 337 S C 0.352 174.786 174.600 -0.276 0.000 1.522 337 S CA 0.588 58.518 58.200 -0.449 0.000 1.667 337 S CB -1.100 61.789 63.200 -0.518 0.000 0.332 337 S HN 1.684 nan 8.310 nan 0.000 1.594 338 Y N 0.770 120.401 120.300 -1.115 0.000 2.583 338 Y HA 0.381 4.932 4.550 0.002 0.000 0.293 338 Y C 0.935 175.742 175.900 -1.822 0.000 1.157 338 Y CA -0.263 56.978 58.100 -1.432 0.000 1.315 338 Y CB -0.634 36.771 38.460 -1.758 0.000 1.021 338 Y HN 0.479 nan 8.280 nan 0.000 0.536 339 F N -0.229 119.479 119.950 -0.403 0.000 2.561 339 F HA 0.584 5.111 4.527 0.001 0.000 0.321 339 F C -0.403 175.514 175.800 0.196 0.000 1.065 339 F CA -1.879 56.026 58.000 -0.159 0.000 0.934 339 F CB 1.480 40.410 39.000 -0.117 0.000 1.215 339 F HN -0.348 nan 8.300 nan 0.000 0.471 340 L N 1.233 122.748 121.223 0.487 0.000 2.376 340 L HA 0.855 5.196 4.340 0.002 0.000 0.258 340 L C -0.881 176.180 176.870 0.319 0.000 1.013 340 L CA -1.201 53.852 54.840 0.355 0.000 0.822 340 L CB 1.908 44.166 42.059 0.332 0.000 1.388 340 L HN 0.619 nan 8.230 nan 0.000 0.413 341 I N -0.956 119.736 120.570 0.203 0.000 2.562 341 I HA 0.883 5.054 4.170 0.002 0.000 0.301 341 I C -0.314 175.999 176.117 0.328 0.000 1.003 341 I CA -0.428 61.019 61.300 0.246 0.000 1.127 341 I CB 2.169 40.222 38.000 0.088 0.000 1.304 341 I HN 0.837 nan 8.210 nan 0.000 0.446 342 T N 0.064 114.878 114.554 0.434 0.000 2.823 342 T HA 0.304 4.655 4.350 0.002 0.000 0.279 342 T C -0.405 174.551 174.700 0.426 0.000 0.998 342 T CA -0.698 61.642 62.100 0.398 0.000 0.994 342 T CB 1.633 70.733 68.868 0.386 0.000 0.960 342 T HN 0.652 nan 8.240 nan 0.000 0.448 343 D N 2.024 122.658 120.400 0.390 0.000 2.383 343 D HA 0.108 4.749 4.640 0.002 0.000 0.252 343 D C 0.976 177.362 176.300 0.142 0.000 1.166 343 D CA -0.678 53.445 54.000 0.206 0.000 0.879 343 D CB 0.511 41.446 40.800 0.225 0.000 1.164 343 D HN 0.725 nan 8.370 nan 0.000 0.462 344 I N 0.684 121.282 120.570 0.046 0.000 3.927 344 I HA 0.103 4.274 4.170 0.002 0.000 0.332 344 I C 1.434 177.575 176.117 0.041 0.000 1.485 344 I CA -0.436 60.892 61.300 0.046 0.000 1.131 344 I CB 0.155 37.960 38.000 -0.325 0.000 1.092 344 I HN 0.148 nan 8.210 nan 0.000 0.410 345 S N 0.382 116.064 115.700 -0.030 0.000 2.400 345 S HA -0.204 4.267 4.470 0.002 0.000 0.232 345 S C 1.364 175.869 174.600 -0.157 0.000 1.025 345 S CA 1.526 59.622 58.200 -0.174 0.000 0.993 345 S CB -0.494 62.526 63.200 -0.300 0.000 0.808 345 S HN 0.512 nan 8.310 nan 0.000 0.478 346 D N 1.117 121.457 120.400 -0.099 0.000 2.144 346 D HA 0.007 4.648 4.640 0.002 0.000 0.199 346 D C 1.518 177.686 176.300 -0.220 0.000 0.984 346 D CA 0.958 54.848 54.000 -0.183 0.000 0.834 346 D CB -0.480 40.177 40.800 -0.238 0.000 0.955 346 D HN 0.491 nan 8.370 nan 0.000 0.465 347 F N 1.295 121.197 119.950 -0.080 0.000 2.146 347 F HA -0.065 4.463 4.527 0.002 0.000 0.298 347 F C 2.428 178.144 175.800 -0.141 0.000 1.096 347 F CA 0.868 58.862 58.000 -0.010 0.000 1.275 347 F CB -0.210 38.836 39.000 0.077 0.000 1.008 347 F HN -0.149 nan 8.300 nan 0.000 0.480 348 K N 0.586 120.843 120.400 -0.238 0.000 2.097 348 K HA -0.213 4.108 4.320 0.002 0.000 0.206 348 K C 2.390 178.722 176.600 -0.448 0.000 1.049 348 K CA 1.286 57.061 56.287 -0.853 0.000 0.933 348 K CB -0.102 31.814 32.500 -0.974 0.000 0.717 348 K HN 0.136 nan 8.250 nan 0.000 0.442 349 R N 0.688 121.018 120.500 -0.283 0.000 2.075 349 R HA -0.078 4.263 4.340 0.002 0.000 0.232 349 R C 1.626 177.839 176.300 -0.145 0.000 1.126 349 R CA 1.597 57.574 56.100 -0.204 0.000 0.963 349 R CB 0.121 30.313 30.300 -0.180 0.000 0.858 349 R HN 0.085 nan 8.270 nan 0.000 0.435 350 K N -0.823 119.504 120.400 -0.123 0.000 2.356 350 K HA 0.077 4.398 4.320 0.002 0.000 0.195 350 K C 0.840 177.419 176.600 -0.035 0.000 1.037 350 K CA 0.404 56.643 56.287 -0.081 0.000 1.014 350 K CB 0.487 32.927 32.500 -0.100 0.000 0.815 350 K HN 0.160 nan 8.250 nan 0.000 0.507 351 M N 1.838 121.432 119.600 -0.009 0.000 3.287 351 M HA 0.153 4.634 4.480 0.002 0.000 0.336 351 M C -2.306 174.038 176.300 0.074 0.000 1.573 351 M CA -1.634 53.685 55.300 0.032 0.000 0.609 351 M CB 1.051 33.681 32.600 0.051 0.000 1.421 351 M HN -0.194 nan 8.290 nan 0.000 0.476 352 P HA -0.032 nan 4.420 nan 0.000 0.223 352 P C -0.170 177.207 177.300 0.128 0.000 1.151 352 P CA 1.111 64.207 63.100 -0.008 0.000 0.787 352 P CB 0.139 31.794 31.700 -0.074 0.000 0.788 353 D N 0.140 120.585 120.400 0.074 0.000 2.561 353 D HA 0.169 4.810 4.640 0.002 0.000 0.232 353 D C 0.592 176.913 176.300 0.034 0.000 1.198 353 D CA -0.176 53.854 54.000 0.050 0.000 0.826 353 D CB -0.308 40.504 40.800 0.019 0.000 0.992 353 D HN 0.223 nan 8.370 nan 0.000 0.490 354 L N 2.426 123.677 121.223 0.046 0.000 2.525 354 L HA 0.079 4.420 4.340 0.002 0.000 0.278 354 L C -1.613 175.245 176.870 -0.020 0.000 1.218 354 L CA -1.077 53.737 54.840 -0.045 0.000 0.878 354 L CB -0.109 41.853 42.059 -0.162 0.000 1.127 354 L HN -0.135 nan 8.230 nan 0.000 0.492 355 P HA 0.327 nan 4.420 nan 0.000 0.271 355 P C -0.146 177.142 177.300 -0.019 0.000 1.218 355 P CA -0.016 63.079 63.100 -0.008 0.000 0.780 355 P CB 1.414 33.115 31.700 0.001 0.000 0.901 356 G N -0.211 108.581 108.800 -0.013 0.000 2.315 356 G HA2 0.472 4.432 3.960 0.002 0.000 0.294 356 G HA3 0.472 4.432 3.960 0.002 0.000 0.294 356 G C -1.333 173.560 174.900 -0.011 0.000 1.300 356 G CA -0.225 44.865 45.100 -0.017 0.000 0.843 356 G HN 0.532 nan 8.290 nan 0.000 0.527 357 A N -0.802 122.009 122.820 -0.014 0.000 2.448 357 A HA 0.530 4.851 4.320 0.002 0.000 0.239 357 A C 1.799 179.376 177.584 -0.011 0.000 1.080 357 A CA 0.629 52.657 52.037 -0.015 0.000 0.779 357 A CB 0.852 19.838 19.000 -0.024 0.000 1.026 357 A HN 1.843 nan 8.150 nan 0.000 0.499 358 V N 0.804 120.711 119.914 -0.012 0.000 2.490 358 V HA -0.152 3.969 4.120 0.002 0.000 0.250 358 V C 1.911 177.999 176.094 -0.011 0.000 1.061 358 V CA 2.793 65.088 62.300 -0.009 0.000 1.064 358 V CB -0.644 31.174 31.823 -0.010 0.000 0.670 358 V HN 1.051 nan 8.190 nan 0.000 0.461 359 D N -0.723 119.667 120.400 -0.017 0.000 2.350 359 D HA -0.074 4.567 4.640 0.002 0.000 0.213 359 D C 0.955 177.244 176.300 -0.018 0.000 1.031 359 D CA -0.106 53.882 54.000 -0.021 0.000 0.861 359 D CB -0.072 40.712 40.800 -0.028 0.000 0.926 359 D HN 0.624 nan 8.370 nan 0.000 0.520 360 E N 1.780 121.973 120.200 -0.013 0.000 2.299 360 E HA 0.149 4.500 4.350 0.002 0.000 0.272 360 E C -2.202 174.403 176.600 0.008 0.000 1.043 360 E CA -1.873 54.520 56.400 -0.012 0.000 0.895 360 E CB 0.715 30.405 29.700 -0.017 0.000 1.011 360 E HN -0.025 nan 8.360 nan 0.000 0.432 361 P HA -0.125 nan 4.420 nan 0.000 0.265 361 P C -0.373 176.968 177.300 0.068 0.000 1.187 361 P CA 0.380 63.507 63.100 0.045 0.000 0.766 361 P CB 0.287 32.011 31.700 0.040 0.000 0.820 362 Y N 3.936 124.239 120.300 0.005 0.000 2.165 362 Y HA -0.307 4.244 4.550 0.001 0.000 0.286 362 Y C 1.912 177.848 175.900 0.060 0.000 1.155 362 Y CA 2.459 60.572 58.100 0.022 0.000 1.164 362 Y CB -0.409 38.054 38.460 0.005 0.000 0.978 362 Y HN 0.420 nan 8.280 nan 0.000 0.513 363 D N -0.491 119.959 120.400 0.085 0.000 2.144 363 D HA -0.205 4.436 4.640 0.002 0.000 0.199 363 D C 2.019 178.293 176.300 -0.043 0.000 0.984 363 D CA 1.541 55.564 54.000 0.038 0.000 0.834 363 D CB -0.745 40.108 40.800 0.089 0.000 0.955 363 D HN 0.348 nan 8.370 nan 0.000 0.465 364 R N 0.087 120.548 120.500 -0.066 0.000 2.073 364 R HA 0.034 4.375 4.340 0.002 0.000 0.234 364 R C 2.694 178.913 176.300 -0.135 0.000 1.134 364 R CA 1.410 57.442 56.100 -0.113 0.000 0.952 364 R CB -0.139 30.133 30.300 -0.046 0.000 0.850 364 R HN 0.215 nan 8.270 nan 0.000 0.433 365 R N -0.636 119.770 120.500 -0.157 0.000 2.096 365 R HA -0.133 4.208 4.340 0.002 0.000 0.235 365 R C 2.114 178.285 176.300 -0.214 0.000 1.127 365 R CA 1.402 57.388 56.100 -0.190 0.000 0.968 365 R CB -0.359 29.806 30.300 -0.224 0.000 0.861 365 R HN 0.196 nan 8.270 nan 0.000 0.440 366 F N 0.965 120.632 119.950 -0.471 0.000 2.146 366 F HA -0.170 4.358 4.527 0.001 0.000 0.298 366 F C 2.057 177.813 175.800 -0.073 0.000 1.096 366 F CA 1.129 58.929 58.000 -0.332 0.000 1.275 366 F CB -0.104 38.656 39.000 -0.400 0.000 1.008 366 F HN -0.280 nan 8.300 nan 0.000 0.480 367 V N 0.750 120.654 119.914 -0.016 0.000 2.343 367 V HA -0.315 3.806 4.120 0.002 0.000 0.247 367 V C 2.324 178.287 176.094 -0.218 0.000 1.051 367 V CA 2.197 64.422 62.300 -0.126 0.000 1.036 367 V CB -0.620 31.079 31.823 -0.206 0.000 0.654 367 V HN 0.282 nan 8.190 nan 0.000 0.451 368 K N -1.277 119.006 120.400 -0.195 0.000 2.057 368 K HA -0.262 4.059 4.320 0.002 0.000 0.207 368 K C 1.949 178.420 176.600 -0.214 0.000 1.049 368 K CA 2.083 58.252 56.287 -0.196 0.000 0.931 368 K CB -0.356 32.063 32.500 -0.135 0.000 0.714 368 K HN 0.638 nan 8.250 nan 0.000 0.440 369 W N 1.684 122.745 121.300 -0.398 0.000 2.335 369 W HA -0.202 4.458 4.660 0.001 0.000 0.311 369 W C 2.118 178.311 176.519 -0.542 0.000 1.213 369 W CA 1.532 58.610 57.345 -0.445 0.000 1.274 369 W CB -0.152 29.022 29.460 -0.476 0.000 1.148 369 W HN -0.029 nan 8.180 nan 0.000 0.498 370 M N -0.074 119.166 119.600 -0.601 0.000 2.132 370 M HA -0.168 4.313 4.480 0.002 0.000 0.263 370 M C 1.989 177.929 176.300 -0.599 0.000 1.065 370 M CA 1.984 56.791 55.300 -0.821 0.000 1.122 370 M CB -0.417 31.878 32.600 -0.508 0.000 1.365 370 M HN 0.108 nan 8.290 nan 0.000 0.411 371 I N 0.337 120.652 120.570 -0.425 0.000 2.127 371 I HA -0.351 3.820 4.170 0.002 0.000 0.241 371 I C 2.267 178.121 176.117 -0.438 0.000 1.075 371 I CA 1.575 62.662 61.300 -0.354 0.000 1.334 371 I CB -0.364 37.447 38.000 -0.316 0.000 1.040 371 I HN 0.278 nan 8.210 nan 0.000 0.405 372 K N 0.131 120.212 120.400 -0.531 0.000 2.167 372 K HA -0.039 4.282 4.320 0.002 0.000 0.203 372 K C 1.621 177.955 176.600 -0.443 0.000 1.052 372 K CA 1.016 56.997 56.287 -0.510 0.000 0.956 372 K CB -0.049 32.176 32.500 -0.458 0.000 0.735 372 K HN 0.395 nan 8.250 nan 0.000 0.451 373 N N -0.112 118.205 118.700 -0.638 0.000 2.454 373 N HA 0.014 4.755 4.740 0.002 0.000 0.177 373 N C 1.139 176.241 175.510 -0.681 0.000 1.049 373 N CA 0.536 53.173 53.050 -0.688 0.000 0.887 373 N CB 0.524 38.407 38.487 -1.007 0.000 1.095 373 N HN 0.014 nan 8.380 nan 0.000 0.446 374 K N 0.036 119.972 120.400 -0.773 0.000 2.380 374 K HA 0.212 4.533 4.320 0.002 0.000 0.198 374 K C 0.786 177.203 176.600 -0.305 0.000 1.070 374 K CA 0.223 56.130 56.287 -0.633 0.000 1.040 374 K CB 0.799 32.684 32.500 -1.025 0.000 0.903 374 K HN 0.168 nan 8.250 nan 0.000 0.549 375 G N 2.088 110.725 108.800 -0.272 0.000 2.176 375 G HA2 -0.248 3.713 3.960 0.002 0.000 0.252 375 G HA3 -0.248 3.713 3.960 0.002 0.000 0.252 375 G C -0.245 174.623 174.900 -0.052 0.000 1.024 375 G CA 0.182 45.204 45.100 -0.130 0.000 0.755 375 G HN 0.187 nan 8.290 nan 0.000 0.507 376 L N -0.251 120.936 121.223 -0.060 0.000 2.385 376 L HA 0.664 5.005 4.340 0.002 0.000 0.273 376 L C 0.181 177.061 176.870 0.017 0.000 0.990 376 L CA -1.336 53.543 54.840 0.065 0.000 0.821 376 L CB 2.369 44.565 42.059 0.229 0.000 1.279 376 L HN -0.059 nan 8.230 nan 0.000 0.412 377 V N 2.244 122.181 119.914 0.038 0.000 2.427 377 V HA 0.838 4.959 4.120 0.002 0.000 0.286 377 V C 0.219 176.259 176.094 -0.090 0.000 1.034 377 V CA -0.288 61.992 62.300 -0.033 0.000 0.893 377 V CB 1.331 33.150 31.823 -0.007 0.000 0.982 377 V HN 0.900 nan 8.190 nan 0.000 0.452 378 A N 5.218 127.895 122.820 -0.239 0.000 2.530 378 A HA 0.920 5.241 4.320 0.002 0.000 0.288 378 A C -1.244 176.168 177.584 -0.286 0.000 1.172 378 A CA -0.687 51.079 52.037 -0.451 0.000 0.733 378 A CB 1.547 19.980 19.000 -0.944 0.000 1.320 378 A HN 0.546 nan 8.150 nan 0.000 0.419 379 I N 1.585 122.025 120.570 -0.217 0.000 2.354 379 I HA 0.368 4.539 4.170 0.002 0.000 0.292 379 I C -2.416 173.626 176.117 -0.126 0.000 0.989 379 I CA -2.602 58.596 61.300 -0.169 0.000 1.188 379 I CB 1.055 39.100 38.000 0.076 0.000 1.342 379 I HN 0.292 nan 8.210 nan 0.000 0.457 380 P HA 0.076 nan 4.420 nan 0.000 0.271 380 P C 0.947 178.278 177.300 0.052 0.000 1.226 380 P CA 0.008 63.061 63.100 -0.078 0.000 0.765 380 P CB 1.223 32.835 31.700 -0.146 0.000 0.835 381 V N 2.857 122.895 119.914 0.206 0.000 2.970 381 V HA -0.176 3.945 4.120 0.002 0.000 0.260 381 V C 2.378 178.704 176.094 0.387 0.000 1.100 381 V CA 2.303 64.856 62.300 0.421 0.000 1.122 381 V CB -1.247 30.833 31.823 0.427 0.000 0.721 381 V HN 0.642 nan 8.190 nan 0.000 0.483 382 S N 1.429 117.258 115.700 0.214 0.000 2.442 382 S HA -0.176 4.295 4.470 0.002 0.000 0.236 382 S C 1.879 176.507 174.600 0.046 0.000 1.007 382 S CA 1.538 59.854 58.200 0.192 0.000 0.965 382 S CB -0.859 62.407 63.200 0.110 0.000 0.773 382 S HN 0.796 nan 8.310 nan 0.000 0.504 383 I N -2.775 117.674 120.570 -0.201 0.000 2.916 383 I HA 0.145 4.316 4.170 0.002 0.000 0.267 383 I C 0.799 176.491 176.117 -0.709 0.000 1.263 383 I CA 0.850 61.863 61.300 -0.477 0.000 1.471 383 I CB -0.589 36.999 38.000 -0.687 0.000 1.089 383 I HN 0.085 nan 8.210 nan 0.000 0.468 384 F N 0.300 120.079 119.950 -0.286 0.000 2.645 384 F HA 0.383 4.911 4.527 0.001 0.000 0.300 384 F C -0.159 174.922 175.800 -1.198 0.000 1.115 384 F CA -0.474 57.077 58.000 -0.749 0.000 1.355 384 F CB -0.496 38.214 39.000 -0.484 0.000 1.026 384 F HN -0.042 nan 8.300 nan 0.000 0.536 385 Y N -0.697 119.326 120.300 -0.462 0.000 2.499 385 Y HA 0.384 4.936 4.550 0.002 0.000 0.347 385 Y C 0.639 176.481 175.900 -0.098 0.000 0.987 385 Y CA -1.834 56.152 58.100 -0.190 0.000 1.044 385 Y CB 1.517 39.974 38.460 -0.005 0.000 1.245 385 Y HN -0.084 nan 8.280 nan 0.000 0.461 386 S N 0.197 115.883 115.700 -0.024 0.000 2.563 386 S HA 0.018 4.489 4.470 0.002 0.000 0.284 386 S C 0.979 175.501 174.600 -0.129 0.000 1.331 386 S CA -0.547 57.402 58.200 -0.419 0.000 1.047 386 S CB 0.776 63.114 63.200 -1.437 0.000 0.859 386 S HN 0.555 nan 8.310 nan 0.000 0.514 387 V N 3.108 122.966 119.914 -0.093 0.000 2.287 387 V HA -0.096 4.025 4.120 0.002 0.000 0.248 387 V C -0.503 175.600 176.094 0.015 0.000 1.053 387 V CA 1.963 64.253 62.300 -0.017 0.000 1.027 387 V CB -1.956 29.859 31.823 -0.014 0.000 0.646 387 V HN 0.762 nan 8.190 nan 0.000 0.447 388 P HA -0.140 nan 4.420 nan 0.000 0.219 388 P C 1.192 178.677 177.300 0.307 0.000 1.146 388 P CA 1.539 64.689 63.100 0.084 0.000 0.808 388 P CB -0.163 31.547 31.700 0.016 0.000 0.779 389 H N -1.912 117.269 119.070 0.184 0.000 2.575 389 H HA 0.166 4.723 4.556 0.002 0.000 0.267 389 H C 1.826 177.315 175.328 0.268 0.000 0.966 389 H CA -0.111 56.139 56.048 0.336 0.000 1.165 389 H CB 0.225 30.220 29.762 0.388 0.000 1.433 389 H HN 0.215 nan 8.280 nan 0.000 0.544 390 Q N 1.344 121.296 119.800 0.253 0.000 2.124 390 Q HA -0.162 4.179 4.340 0.002 0.000 0.202 390 Q C 2.072 178.108 176.000 0.060 0.000 0.977 390 Q CA 1.506 57.397 55.803 0.146 0.000 0.850 390 Q CB 0.011 28.802 28.738 0.089 0.000 0.901 390 Q HN 0.556 nan 8.270 nan 0.000 0.429 391 K N -0.564 119.813 120.400 -0.038 0.000 2.362 391 K HA -0.152 4.169 4.320 0.002 0.000 0.200 391 K C 0.874 177.305 176.600 -0.282 0.000 1.046 391 K CA 1.618 57.791 56.287 -0.189 0.000 0.952 391 K CB -0.075 32.245 32.500 -0.301 0.000 0.753 391 K HN 0.364 nan 8.250 nan 0.000 0.466 392 H N -1.283 117.793 119.070 0.011 0.000 2.595 392 H HA 0.212 4.768 4.556 0.001 0.000 0.265 392 H C -0.290 174.826 175.328 -0.353 0.000 0.953 392 H CA 0.079 56.033 56.048 -0.157 0.000 1.197 392 H CB 0.404 30.053 29.762 -0.188 0.000 1.438 392 H HN 0.063 nan 8.280 nan 0.000 0.531 393 F N 1.787 121.698 119.950 -0.065 0.000 2.530 393 F HA 0.149 4.678 4.527 0.002 0.000 0.318 393 F C 0.048 175.769 175.800 -0.133 0.000 1.356 393 F CA -0.694 57.166 58.000 -0.233 0.000 1.135 393 F CB 0.753 39.183 39.000 -0.949 0.000 1.315 393 F HN 0.166 nan 8.300 nan 0.000 0.549 394 D N -0.882 119.575 120.400 0.095 0.000 2.501 394 D HA -0.021 4.620 4.640 0.002 0.000 0.224 394 D C 0.741 177.126 176.300 0.142 0.000 1.202 394 D CA 0.090 54.161 54.000 0.118 0.000 0.829 394 D CB -0.525 40.341 40.800 0.110 0.000 1.023 394 D HN 0.536 nan 8.370 nan 0.000 0.499 395 H N -1.423 117.629 119.070 -0.030 0.000 2.510 395 H HA 0.251 4.808 4.556 0.002 0.000 0.266 395 H C -1.112 174.018 175.328 -0.331 0.000 1.146 395 H CA -0.525 55.414 56.048 -0.181 0.000 0.993 395 H CB -0.679 28.893 29.762 -0.317 0.000 1.727 395 H HN -0.047 nan 8.280 nan 0.000 0.590 396 Y N 1.349 121.635 120.300 -0.023 0.000 2.536 396 Y HA 0.529 5.081 4.550 0.002 0.000 0.347 396 Y C 0.277 176.231 175.900 0.090 0.000 1.000 396 Y CA -1.323 56.816 58.100 0.066 0.000 1.051 396 Y CB 2.172 40.696 38.460 0.106 0.000 1.259 396 Y HN 0.190 nan 8.280 nan 0.000 0.468 397 I N -0.676 120.062 120.570 0.280 0.000 2.865 397 I HA 0.712 4.883 4.170 0.002 0.000 0.302 397 I C -1.162 175.027 176.117 0.121 0.000 1.140 397 I CA -1.273 60.108 61.300 0.134 0.000 1.021 397 I CB 2.612 40.632 38.000 0.034 0.000 1.233 397 I HN 0.548 nan 8.210 nan 0.000 0.427 398 R N 3.608 124.108 120.500 -0.000 0.000 2.393 398 R HA 0.625 4.966 4.340 0.002 0.000 0.310 398 R C -2.020 174.235 176.300 -0.074 0.000 0.968 398 R CA -0.456 55.680 56.100 0.061 0.000 0.867 398 R CB 1.301 31.634 30.300 0.055 0.000 1.124 398 R HN 0.664 nan 8.270 nan 0.000 0.450 399 F N 2.214 122.300 119.950 0.225 0.000 2.507 399 F HA 0.432 4.959 4.527 0.001 0.000 0.327 399 F C 0.101 176.068 175.800 0.279 0.000 1.068 399 F CA -0.723 57.414 58.000 0.229 0.000 0.965 399 F CB 1.714 40.838 39.000 0.205 0.000 1.192 399 F HN 0.396 nan 8.300 nan 0.000 0.476 400 C N 4.360 123.889 119.300 0.382 0.000 2.298 400 C HA 0.501 4.962 4.460 0.002 0.000 0.323 400 C C 0.689 175.663 174.990 -0.026 0.000 1.284 400 C CA -0.803 58.267 59.018 0.087 0.000 1.577 400 C CB -1.188 26.607 27.740 0.092 0.000 2.249 400 C HN 0.806 nan 8.230 nan 0.000 0.497 401 F N 3.620 123.568 119.950 -0.004 0.000 2.695 401 F HA 0.394 4.922 4.527 0.002 0.000 0.303 401 F C 0.424 176.170 175.800 -0.090 0.000 1.091 401 F CA -0.541 57.426 58.000 -0.055 0.000 1.300 401 F CB -0.737 38.212 39.000 -0.085 0.000 1.071 401 F HN 0.179 nan 8.300 nan 0.000 0.578 402 V N 3.866 123.614 119.914 -0.277 0.000 2.149 402 V HA 0.219 4.340 4.120 0.002 0.000 0.245 402 V C -0.156 175.948 176.094 0.016 0.000 1.349 402 V CA 0.021 62.231 62.300 -0.150 0.000 1.289 402 V CB -1.032 30.426 31.823 -0.610 0.000 1.401 402 V HN 0.166 nan 8.190 nan 0.000 0.501 403 K N 1.406 121.949 120.400 0.238 0.000 2.512 403 K HA 0.397 4.718 4.320 0.002 0.000 0.263 403 K C -0.549 176.269 176.600 0.363 0.000 0.966 403 K CA -0.838 55.588 56.287 0.232 0.000 0.851 403 K CB 2.171 34.716 32.500 0.075 0.000 1.395 403 K HN 0.374 nan 8.250 nan 0.000 0.440 404 D N 1.409 122.040 120.400 0.385 0.000 2.400 404 D HA -0.046 4.595 4.640 0.002 0.000 0.238 404 D C 0.765 177.131 176.300 0.110 0.000 1.157 404 D CA 0.542 54.699 54.000 0.260 0.000 0.889 404 D CB 0.971 41.916 40.800 0.242 0.000 1.199 404 D HN 0.411 nan 8.370 nan 0.000 0.436 405 E N 1.720 121.957 120.200 0.061 0.000 2.147 405 E HA -0.263 4.088 4.350 0.002 0.000 0.199 405 E C 1.744 178.379 176.600 0.058 0.000 1.005 405 E CA 1.420 57.851 56.400 0.051 0.000 0.810 405 E CB -0.036 29.691 29.700 0.045 0.000 0.736 405 E HN 0.562 nan 8.360 nan 0.000 0.460 406 A N 0.631 123.490 122.820 0.064 0.000 1.969 406 A HA -0.134 4.187 4.320 0.002 0.000 0.218 406 A C 2.325 179.942 177.584 0.055 0.000 1.169 406 A CA 1.621 53.694 52.037 0.060 0.000 0.635 406 A CB -0.547 18.490 19.000 0.061 0.000 0.810 406 A HN 0.167 nan 8.150 nan 0.000 0.445 407 T N 0.574 115.162 114.554 0.057 0.000 2.777 407 T HA -0.051 4.300 4.350 0.002 0.000 0.266 407 T C 1.786 176.498 174.700 0.019 0.000 1.040 407 T CA 1.374 63.501 62.100 0.045 0.000 1.141 407 T CB -0.350 68.550 68.868 0.053 0.000 0.868 407 T HN 0.381 nan 8.240 nan 0.000 0.444 408 L N 0.731 121.942 121.223 -0.019 0.000 2.083 408 L HA -0.128 4.213 4.340 0.002 0.000 0.209 408 L C 2.847 179.709 176.870 -0.013 0.000 1.083 408 L CA 1.333 56.101 54.840 -0.121 0.000 0.752 408 L CB -0.633 41.209 42.059 -0.363 0.000 0.899 408 L HN 0.321 nan 8.230 nan 0.000 0.433 409 Q N -0.149 119.683 119.800 0.054 0.000 2.119 409 Q HA -0.161 4.180 4.340 0.002 0.000 0.201 409 Q C 2.467 178.507 176.000 0.067 0.000 0.972 409 Q CA 1.521 57.376 55.803 0.086 0.000 0.847 409 Q CB -0.243 28.541 28.738 0.078 0.000 0.903 409 Q HN 0.553 nan 8.270 nan 0.000 0.433 410 A N 1.091 123.942 122.820 0.053 0.000 1.933 410 A HA -0.198 4.122 4.320 0.002 0.000 0.218 410 A C 2.031 179.650 177.584 0.059 0.000 1.175 410 A CA 1.347 53.415 52.037 0.052 0.000 0.628 410 A CB -0.582 18.446 19.000 0.047 0.000 0.814 410 A HN 0.447 nan 8.150 nan 0.000 0.444 411 M N -0.412 119.221 119.600 0.054 0.000 2.080 411 M HA -0.209 4.272 4.480 0.002 0.000 0.260 411 M C 1.276 177.623 176.300 0.078 0.000 1.068 411 M CA 2.446 57.786 55.300 0.066 0.000 1.109 411 M CB -0.422 32.197 32.600 0.031 0.000 1.342 411 M HN 0.317 nan 8.290 nan 0.000 0.405 412 D N 0.272 120.720 120.400 0.081 0.000 2.144 412 D HA -0.205 4.436 4.640 0.002 0.000 0.199 412 D C 1.809 178.158 176.300 0.081 0.000 0.984 412 D CA 1.535 55.590 54.000 0.092 0.000 0.834 412 D CB -0.387 40.486 40.800 0.120 0.000 0.955 412 D HN 0.603 nan 8.370 nan 0.000 0.465 413 E N 0.644 120.888 120.200 0.074 0.000 2.058 413 E HA -0.214 4.137 4.350 0.002 0.000 0.194 413 E C 1.760 178.408 176.600 0.080 0.000 0.997 413 E CA 1.064 57.504 56.400 0.066 0.000 0.801 413 E CB 0.256 29.989 29.700 0.054 0.000 0.746 413 E HN -0.016 nan 8.360 nan 0.000 0.450 414 K N 0.357 120.811 120.400 0.091 0.000 2.057 414 K HA -0.123 4.198 4.320 0.002 0.000 0.207 414 K C 2.304 179.018 176.600 0.191 0.000 1.049 414 K CA 0.895 57.251 56.287 0.115 0.000 0.931 414 K CB -0.433 32.136 32.500 0.115 0.000 0.714 414 K HN 0.299 nan 8.250 nan 0.000 0.440 415 L N 0.459 121.790 121.223 0.180 0.000 2.093 415 L HA -0.118 4.223 4.340 0.002 0.000 0.208 415 L C 2.620 179.583 176.870 0.155 0.000 1.085 415 L CA 1.075 56.025 54.840 0.183 0.000 0.755 415 L CB -0.338 41.764 42.059 0.073 0.000 0.904 415 L HN 0.144 nan 8.230 nan 0.000 0.435 416 R N 0.197 120.765 120.500 0.113 0.000 2.081 416 R HA -0.185 4.156 4.340 0.002 0.000 0.235 416 R C 2.321 178.695 176.300 0.124 0.000 1.131 416 R CA 1.342 57.499 56.100 0.095 0.000 0.960 416 R CB -0.216 30.125 30.300 0.068 0.000 0.856 416 R HN 0.166 nan 8.270 nan 0.000 0.436 417 K N -0.184 120.296 120.400 0.134 0.000 2.057 417 K HA -0.172 4.149 4.320 0.002 0.000 0.207 417 K C 1.576 178.297 176.600 0.203 0.000 1.049 417 K CA 1.075 57.438 56.287 0.126 0.000 0.931 417 K CB -0.327 32.221 32.500 0.079 0.000 0.714 417 K HN 0.248 nan 8.250 nan 0.000 0.440 418 W N 2.240 123.556 121.300 0.027 0.000 2.355 418 W HA -0.161 4.500 4.660 0.001 0.000 0.309 418 W C 1.743 178.318 176.519 0.093 0.000 1.206 418 W CA 1.430 58.808 57.345 0.054 0.000 1.284 418 W CB -0.636 28.866 29.460 0.070 0.000 1.145 418 W HN 0.050 nan 8.180 nan 0.000 0.502 419 K N 0.396 120.990 120.400 0.323 0.000 2.074 419 K HA -0.220 4.100 4.320 0.002 0.000 0.209 419 K C 1.957 178.659 176.600 0.171 0.000 1.048 419 K CA 2.562 58.947 56.287 0.162 0.000 0.926 419 K CB -0.505 32.037 32.500 0.069 0.000 0.713 419 K HN 0.098 nan 8.250 nan 0.000 0.444 420 V N -1.275 118.733 119.914 0.158 0.000 2.720 420 V HA -0.145 3.976 4.120 0.002 0.000 0.256 420 V C 1.138 177.317 176.094 0.141 0.000 1.082 420 V CA 1.760 64.133 62.300 0.121 0.000 1.101 420 V CB -0.443 31.434 31.823 0.091 0.000 0.693 420 V HN 0.280 nan 8.190 nan 0.000 0.479 421 E N 0.254 120.574 120.200 0.201 0.000 2.479 421 E HA 0.307 4.658 4.350 0.002 0.000 0.193 421 E C 0.829 177.589 176.600 0.267 0.000 1.049 421 E CA -0.359 56.160 56.400 0.199 0.000 0.870 421 E CB 0.182 29.982 29.700 0.168 0.000 0.944 421 E HN 0.597 nan 8.360 nan 0.000 0.492 422 L N 0.000 121.403 121.223 0.301 0.000 2.949 422 L HA 0.000 4.341 4.340 0.002 0.000 0.249 422 L CA 0.000 55.024 54.840 0.306 0.000 0.813 422 L CB 0.000 42.191 42.059 0.221 0.000 0.961 422 L HN 0.000 nan 8.230 nan 0.000 0.502