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 1cpx_1_A DATA FIRST_RESID 3 DATA SEQUENCE STNTFNYATY HTLDEIYDFM DLLVAEHPQL VSKLQIGRSY EGRPIYVLKF DATA SEQUENCE STGGSNRPAI WIDLGIHSRE WITQATGVWF AKKFTEDYGQ DPSFTAILDS DATA SEQUENCE MDIFLEIVTN PDGFAFTHSQ NRLWRKTRSV TSSSLcVGVD ANRNWDAGFG DATA SEQUENCE KAGASSSPcS ETYHGKYANS EVEVKSIVDF VKDHGNFKAF LSIHSYSQLL DATA SEQUENCE LYPYGYTTQS IPDKTELNQV AKSAVAALKS LYGTSYKYGS IITTIYQASG DATA SEQUENCE GSIDWSYNQG IKYSFTFELR DTGRYGFLLP ASQIIPTAQE TWLGVLTIME DATA SEQUENCE HTVNN 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.670 174.600 0.117 0.000 1.055 3 S CA 0.000 58.233 58.200 0.056 0.000 1.107 3 S CB 0.000 63.229 63.200 0.048 0.000 0.593 4 T N -0.755 113.868 114.554 0.116 0.000 3.072 4 T HA 0.043 4.394 4.350 0.002 0.000 0.266 4 T C 1.031 175.911 174.700 0.301 0.000 1.127 4 T CA 1.044 63.281 62.100 0.227 0.000 1.107 4 T CB -0.683 68.312 68.868 0.212 0.000 0.910 4 T HN 0.524 nan 8.240 nan 0.000 0.513 5 N N 1.856 120.679 118.700 0.205 0.000 2.354 5 N HA -0.025 4.716 4.740 0.002 0.000 0.179 5 N C 1.973 177.589 175.510 0.177 0.000 1.021 5 N CA 1.721 54.886 53.050 0.192 0.000 0.887 5 N CB -0.204 38.357 38.487 0.123 0.000 0.974 5 N HN 0.789 nan 8.380 nan 0.000 0.437 6 T N -2.866 111.776 114.554 0.146 0.000 3.022 6 T HA 0.143 4.494 4.350 0.002 0.000 0.250 6 T C 0.563 175.310 174.700 0.078 0.000 1.060 6 T CA -0.514 61.646 62.100 0.100 0.000 1.013 6 T CB -0.436 68.471 68.868 0.065 0.000 0.982 6 T HN 0.002 nan 8.240 nan 0.000 0.508 7 F N 3.804 123.694 119.950 -0.101 0.000 2.578 7 F HA 0.343 4.871 4.527 0.001 0.000 0.376 7 F C 0.406 175.952 175.800 -0.424 0.000 1.085 7 F CA -0.863 56.969 58.000 -0.279 0.000 1.260 7 F CB 0.350 39.125 39.000 -0.376 0.000 1.095 7 F HN -0.001 nan 8.300 nan 0.000 0.573 8 N N 5.531 123.862 118.700 -0.615 0.000 2.439 8 N HA 0.036 4.777 4.740 0.002 0.000 0.243 8 N C -0.095 175.269 175.510 -0.244 0.000 1.088 8 N CA -0.021 52.835 53.050 -0.324 0.000 0.940 8 N CB 0.006 38.365 38.487 -0.215 0.000 1.180 8 N HN 0.562 nan 8.380 nan 0.000 0.505 9 Y N 1.502 121.925 120.300 0.206 0.000 2.583 9 Y HA 0.145 4.696 4.550 0.002 0.000 0.293 9 Y C 1.738 177.686 175.900 0.080 0.000 1.157 9 Y CA 0.386 58.642 58.100 0.260 0.000 1.315 9 Y CB 0.118 38.790 38.460 0.354 0.000 1.021 9 Y HN 0.649 nan 8.280 nan 0.000 0.536 10 A N -0.672 122.204 122.820 0.093 0.000 2.532 10 A HA 0.368 4.689 4.320 0.002 0.000 0.273 10 A C 0.606 178.076 177.584 -0.189 0.000 1.342 10 A CA 0.393 52.403 52.037 -0.045 0.000 0.929 10 A CB -0.244 18.748 19.000 -0.015 0.000 1.051 10 A HN 0.158 nan 8.150 nan 0.000 0.521 11 T N -1.771 112.614 114.554 -0.283 0.000 2.821 11 T HA 0.527 4.878 4.350 0.002 0.000 0.306 11 T C -1.603 172.747 174.700 -0.583 0.000 1.313 11 T CA -0.414 61.432 62.100 -0.424 0.000 1.012 11 T CB 0.619 69.270 68.868 -0.361 0.000 1.298 11 T HN 0.131 nan 8.240 nan 0.000 0.502 12 Y N 2.579 122.704 120.300 -0.292 0.000 2.304 12 Y HA 0.484 5.035 4.550 0.002 0.000 0.327 12 Y C 1.293 176.894 175.900 -0.498 0.000 1.209 12 Y CA -0.231 57.708 58.100 -0.268 0.000 1.299 12 Y CB 0.668 39.070 38.460 -0.098 0.000 1.249 12 Y HN 0.497 nan 8.280 nan 0.000 0.519 13 H N -0.511 118.609 119.070 0.084 0.000 2.797 13 H HA 0.371 4.928 4.556 0.002 0.000 0.362 13 H C -0.172 175.111 175.328 -0.075 0.000 1.183 13 H CA -0.670 55.381 56.048 0.005 0.000 1.197 13 H CB 1.819 31.608 29.762 0.046 0.000 1.835 13 H HN 0.653 nan 8.280 nan 0.000 0.567 14 T N -1.424 113.090 114.554 -0.065 0.000 2.824 14 T HA 0.124 4.475 4.350 0.002 0.000 0.277 14 T C 1.439 176.002 174.700 -0.229 0.000 0.975 14 T CA -0.736 61.056 62.100 -0.513 0.000 0.966 14 T CB 0.956 69.595 68.868 -0.381 0.000 1.054 14 T HN 0.338 nan 8.240 nan 0.000 0.533 15 L N 0.547 121.549 121.223 -0.369 0.000 2.017 15 L HA -0.033 4.308 4.340 0.002 0.000 0.208 15 L C 2.011 178.723 176.870 -0.263 0.000 1.073 15 L CA 2.013 56.747 54.840 -0.177 0.000 0.745 15 L CB -0.963 40.951 42.059 -0.241 0.000 0.894 15 L HN 0.687 nan 8.230 nan 0.000 0.432 16 D N -0.521 119.777 120.400 -0.170 0.000 2.144 16 D HA -0.178 4.463 4.640 0.002 0.000 0.200 16 D C 2.084 178.431 176.300 0.077 0.000 0.978 16 D CA 1.255 55.236 54.000 -0.031 0.000 0.833 16 D CB -0.026 40.770 40.800 -0.005 0.000 0.961 16 D HN 0.534 nan 8.370 nan 0.000 0.470 17 E N 0.230 120.470 120.200 0.067 0.000 2.077 17 E HA -0.093 4.258 4.350 0.002 0.000 0.193 17 E C 2.302 179.044 176.600 0.237 0.000 0.989 17 E CA 0.459 56.943 56.400 0.140 0.000 0.800 17 E CB 0.022 29.788 29.700 0.111 0.000 0.746 17 E HN 0.295 nan 8.360 nan 0.000 0.452 18 I N 0.196 120.903 120.570 0.228 0.000 2.252 18 I HA -0.252 3.919 4.170 0.002 0.000 0.245 18 I C 1.998 178.374 176.117 0.431 0.000 1.102 18 I CA 0.830 62.306 61.300 0.293 0.000 1.385 18 I CB -0.171 37.981 38.000 0.254 0.000 1.064 18 I HN 0.138 nan 8.210 nan 0.000 0.414 19 Y N 1.059 121.464 120.300 0.175 0.000 2.242 19 Y HA -0.223 4.328 4.550 0.001 0.000 0.291 19 Y C 2.390 178.322 175.900 0.054 0.000 1.137 19 Y CA 0.758 58.941 58.100 0.139 0.000 1.181 19 Y CB -0.890 37.686 38.460 0.193 0.000 0.989 19 Y HN 0.232 nan 8.280 nan 0.000 0.527 20 D N -0.788 119.758 120.400 0.244 0.000 2.144 20 D HA -0.171 4.470 4.640 0.002 0.000 0.200 20 D C 2.107 178.446 176.300 0.064 0.000 0.978 20 D CA 0.815 54.889 54.000 0.124 0.000 0.833 20 D CB -0.685 40.193 40.800 0.130 0.000 0.961 20 D HN 0.323 nan 8.370 nan 0.000 0.470 21 F N 1.129 121.058 119.950 -0.035 0.000 2.171 21 F HA -0.140 4.388 4.527 0.001 0.000 0.300 21 F C 2.207 177.903 175.800 -0.174 0.000 1.090 21 F CA 1.188 59.061 58.000 -0.213 0.000 1.293 21 F CB -0.242 38.444 39.000 -0.524 0.000 1.013 21 F HN -0.169 nan 8.300 nan 0.000 0.486 22 M N 0.126 119.566 119.600 -0.267 0.000 2.117 22 M HA -0.210 4.271 4.480 0.002 0.000 0.262 22 M C 1.724 177.793 176.300 -0.385 0.000 1.065 22 M CA 1.831 56.910 55.300 -0.367 0.000 1.114 22 M CB -0.609 31.866 32.600 -0.208 0.000 1.361 22 M HN 0.057 nan 8.290 nan 0.000 0.408 23 D N 0.545 120.775 120.400 -0.284 0.000 2.144 23 D HA -0.081 4.560 4.640 0.002 0.000 0.199 23 D C 2.075 178.235 176.300 -0.233 0.000 0.984 23 D CA 1.115 54.972 54.000 -0.238 0.000 0.834 23 D CB -0.244 40.462 40.800 -0.158 0.000 0.955 23 D HN 0.325 nan 8.370 nan 0.000 0.465 24 L N 0.018 121.087 121.223 -0.257 0.000 2.056 24 L HA -0.151 4.190 4.340 0.002 0.000 0.207 24 L C 2.387 179.087 176.870 -0.284 0.000 1.078 24 L CA 0.510 55.209 54.840 -0.235 0.000 0.749 24 L CB -0.292 41.642 42.059 -0.209 0.000 0.901 24 L HN 0.089 nan 8.230 nan 0.000 0.433 25 L N -0.605 120.348 121.223 -0.451 0.000 2.046 25 L HA -0.159 4.182 4.340 0.002 0.000 0.208 25 L C 2.326 179.075 176.870 -0.203 0.000 1.077 25 L CA 1.506 56.137 54.840 -0.348 0.000 0.747 25 L CB -0.274 41.441 42.059 -0.573 0.000 0.896 25 L HN -0.081 nan 8.230 nan 0.000 0.432 26 V N -0.295 119.466 119.914 -0.256 0.000 2.427 26 V HA -0.245 3.876 4.120 0.002 0.000 0.248 26 V C 2.711 178.703 176.094 -0.170 0.000 1.051 26 V CA 1.498 63.671 62.300 -0.212 0.000 1.048 26 V CB -1.133 30.552 31.823 -0.230 0.000 0.666 26 V HN 0.580 nan 8.190 nan 0.000 0.456 27 A N -0.311 122.405 122.820 -0.174 0.000 1.969 27 A HA -0.201 4.120 4.320 0.002 0.000 0.218 27 A C 2.147 179.625 177.584 -0.177 0.000 1.169 27 A CA 1.725 53.671 52.037 -0.151 0.000 0.635 27 A CB -0.326 18.594 19.000 -0.133 0.000 0.810 27 A HN 0.643 nan 8.150 nan 0.000 0.445 28 E N -1.116 118.947 120.200 -0.229 0.000 2.170 28 E HA -0.033 4.318 4.350 0.002 0.000 0.191 28 E C 0.062 176.280 176.600 -0.636 0.000 0.981 28 E CA 0.677 56.839 56.400 -0.398 0.000 0.830 28 E CB 0.007 29.453 29.700 -0.424 0.000 0.775 28 E HN 0.690 nan 8.360 nan 0.000 0.470 29 H N 0.152 119.165 119.070 -0.095 0.000 2.471 29 H HA 0.137 4.694 4.556 0.002 0.000 0.234 29 H C -1.874 173.390 175.328 -0.107 0.000 1.388 29 H CA -1.494 54.508 56.048 -0.076 0.000 1.198 29 H CB 0.663 30.396 29.762 -0.049 0.000 1.714 29 H HN 0.148 nan 8.280 nan 0.000 0.536 30 P HA -0.188 nan 4.420 nan 0.000 0.222 30 P C 1.523 178.785 177.300 -0.062 0.000 1.147 30 P CA 0.991 64.044 63.100 -0.078 0.000 0.790 30 P CB 0.374 32.026 31.700 -0.080 0.000 0.780 31 Q N -0.809 118.972 119.800 -0.031 0.000 2.488 31 Q HA -0.046 4.295 4.340 0.002 0.000 0.211 31 Q C 1.410 177.370 176.000 -0.067 0.000 0.967 31 Q CA 0.959 56.743 55.803 -0.031 0.000 0.926 31 Q CB -0.517 28.226 28.738 0.007 0.000 0.992 31 Q HN 0.256 nan 8.270 nan 0.000 0.506 32 L N -0.754 120.426 121.223 -0.072 0.000 2.966 32 L HA 0.373 4.714 4.340 0.002 0.000 0.262 32 L C -0.173 176.570 176.870 -0.213 0.000 1.068 32 L CA 0.174 54.939 54.840 -0.125 0.000 1.004 32 L CB 1.633 43.660 42.059 -0.053 0.000 1.629 32 L HN 0.026 nan 8.230 nan 0.000 0.542 33 V N 0.286 120.041 119.914 -0.264 0.000 2.680 33 V HA 0.846 4.967 4.120 0.002 0.000 0.309 33 V C -0.896 174.988 176.094 -0.349 0.000 1.052 33 V CA 0.215 62.215 62.300 -0.499 0.000 0.908 33 V CB 2.057 33.446 31.823 -0.724 0.000 1.001 33 V HN 0.366 nan 8.190 nan 0.000 0.431 34 S N 5.149 120.632 115.700 -0.361 0.000 2.564 34 S HA 0.632 5.103 4.470 0.002 0.000 0.274 34 S C -1.120 173.346 174.600 -0.223 0.000 1.124 34 S CA -0.862 57.199 58.200 -0.232 0.000 0.869 34 S CB 1.952 65.066 63.200 -0.143 0.000 1.105 34 S HN 0.933 nan 8.310 nan 0.000 0.472 35 K N 2.142 122.432 120.400 -0.184 0.000 2.235 35 K HA 0.601 4.922 4.320 0.002 0.000 0.266 35 K C -1.318 175.245 176.600 -0.061 0.000 0.980 35 K CA -0.756 55.427 56.287 -0.174 0.000 0.849 35 K CB 0.628 32.941 32.500 -0.312 0.000 1.098 35 K HN 0.741 nan 8.250 nan 0.000 0.445 36 L N 3.679 124.919 121.223 0.028 0.000 2.346 36 L HA 0.384 4.725 4.340 0.002 0.000 0.276 36 L C -0.340 176.651 176.870 0.202 0.000 1.006 36 L CA -0.963 53.946 54.840 0.115 0.000 0.817 36 L CB 1.830 43.972 42.059 0.138 0.000 1.272 36 L HN 0.640 nan 8.230 nan 0.000 0.421 37 Q N 3.166 123.089 119.800 0.206 0.000 2.360 37 Q HA 0.306 4.647 4.340 0.002 0.000 0.254 37 Q C 0.572 176.619 176.000 0.077 0.000 0.975 37 Q CA -0.339 55.553 55.803 0.149 0.000 0.912 37 Q CB 1.197 30.008 28.738 0.121 0.000 1.212 37 Q HN 0.796 nan 8.270 nan 0.000 0.452 38 I N 0.455 121.046 120.570 0.034 0.000 3.728 38 I HA 0.521 4.692 4.170 0.002 0.000 0.307 38 I C 0.628 176.777 176.117 0.053 0.000 1.276 38 I CA 0.140 61.471 61.300 0.053 0.000 1.285 38 I CB 0.437 38.425 38.000 -0.020 0.000 1.038 38 I HN 0.561 nan 8.210 nan 0.000 0.445 39 G N 0.893 109.698 108.800 0.008 0.000 2.325 39 G HA2 0.438 4.399 3.960 0.002 0.000 0.295 39 G HA3 0.438 4.399 3.960 0.002 0.000 0.295 39 G C -1.615 173.263 174.900 -0.037 0.000 1.274 39 G CA -1.024 44.077 45.100 0.002 0.000 0.857 39 G HN 0.093 nan 8.290 nan 0.000 0.499 40 R N -0.162 120.327 120.500 -0.018 0.000 2.744 40 R HA 0.664 5.005 4.340 0.002 0.000 0.279 40 R C 0.421 176.729 176.300 0.014 0.000 0.977 40 R CA -0.290 55.797 56.100 -0.022 0.000 0.906 40 R CB 2.070 32.356 30.300 -0.022 0.000 1.197 40 R HN 0.906 nan 8.270 nan 0.000 0.463 41 S N 0.708 116.431 115.700 0.039 0.000 2.626 41 S HA -0.035 4.436 4.470 0.002 0.000 0.257 41 S C 1.192 175.850 174.600 0.097 0.000 1.288 41 S CA -0.354 57.900 58.200 0.090 0.000 0.980 41 S CB 0.270 63.542 63.200 0.121 0.000 0.975 41 S HN 0.721 nan 8.310 nan 0.000 0.577 42 Y N 1.056 121.372 120.300 0.027 0.000 2.193 42 Y HA -0.132 4.420 4.550 0.003 0.000 0.285 42 Y C 2.092 178.003 175.900 0.018 0.000 1.166 42 Y CA 2.282 60.394 58.100 0.019 0.000 1.181 42 Y CB -0.358 38.115 38.460 0.022 0.000 0.976 42 Y HN 0.813 nan 8.280 nan 0.000 0.520 43 E N -0.994 119.230 120.200 0.040 0.000 2.489 43 E HA 0.168 4.519 4.350 0.002 0.000 0.193 43 E C 1.254 177.833 176.600 -0.035 0.000 1.057 43 E CA 0.462 56.846 56.400 -0.027 0.000 0.866 43 E CB 0.014 29.760 29.700 0.077 0.000 0.916 43 E HN 0.623 nan 8.360 nan 0.000 0.500 44 G N 2.156 110.938 108.800 -0.029 0.000 2.141 44 G HA2 -0.284 3.677 3.960 0.002 0.000 0.231 44 G HA3 -0.284 3.677 3.960 0.002 0.000 0.231 44 G C 0.096 175.004 174.900 0.013 0.000 0.984 44 G CA -0.336 44.752 45.100 -0.020 0.000 0.660 44 G HN 0.131 nan 8.290 nan 0.000 0.525 45 R N 1.270 121.795 120.500 0.043 0.000 2.441 45 R HA 0.424 4.765 4.340 0.002 0.000 0.284 45 R C -2.129 174.180 176.300 0.016 0.000 1.070 45 R CA -1.455 54.689 56.100 0.074 0.000 1.047 45 R CB 0.950 31.328 30.300 0.131 0.000 1.016 45 R HN 0.161 nan 8.270 nan 0.000 0.477 46 P HA 0.076 nan 4.420 nan 0.000 0.275 46 P C -0.529 176.502 177.300 -0.450 0.000 1.227 46 P CA 0.201 63.094 63.100 -0.344 0.000 0.781 46 P CB 0.744 32.072 31.700 -0.621 0.000 0.906 47 I N 3.652 123.997 120.570 -0.374 0.000 2.312 47 I HA 0.249 4.420 4.170 0.002 0.000 0.290 47 I C -0.158 175.789 176.117 -0.283 0.000 1.008 47 I CA -0.699 60.478 61.300 -0.205 0.000 1.226 47 I CB 0.376 38.358 38.000 -0.030 0.000 1.371 47 I HN 0.252 nan 8.210 nan 0.000 0.468 48 Y N 5.216 125.481 120.300 -0.059 0.000 2.409 48 Y HA 0.621 5.172 4.550 0.002 0.000 0.339 48 Y C 0.006 175.884 175.900 -0.037 0.000 1.033 48 Y CA -1.085 56.953 58.100 -0.103 0.000 1.094 48 Y CB 1.901 40.209 38.460 -0.253 0.000 1.210 48 Y HN 0.135 nan 8.280 nan 0.000 0.456 49 V N 4.606 124.617 119.914 0.161 0.000 2.638 49 V HA 0.401 4.522 4.120 0.002 0.000 0.306 49 V C -0.550 175.578 176.094 0.057 0.000 1.052 49 V CA -1.032 61.326 62.300 0.096 0.000 0.885 49 V CB 2.031 33.911 31.823 0.095 0.000 0.999 49 V HN 0.568 nan 8.190 nan 0.000 0.424 50 L N 4.518 125.765 121.223 0.041 0.000 2.289 50 L HA 0.558 4.899 4.340 0.002 0.000 0.285 50 L C 0.093 176.903 176.870 -0.099 0.000 1.049 50 L CA -0.325 54.467 54.840 -0.080 0.000 0.804 50 L CB 1.319 43.353 42.059 -0.043 0.000 1.195 50 L HN 0.580 nan 8.230 nan 0.000 0.428 51 K N 3.609 123.829 120.400 -0.300 0.000 2.265 51 K HA 0.459 4.780 4.320 0.002 0.000 0.267 51 K C -1.510 174.783 176.600 -0.512 0.000 0.994 51 K CA -0.487 55.542 56.287 -0.430 0.000 0.860 51 K CB 0.881 33.170 32.500 -0.351 0.000 1.099 51 K HN 0.231 nan 8.250 nan 0.000 0.448 52 F N 2.203 121.968 119.950 -0.308 0.000 2.411 52 F HA 0.387 4.916 4.527 0.002 0.000 0.352 52 F C 0.320 175.953 175.800 -0.279 0.000 1.123 52 F CA -0.381 57.486 58.000 -0.223 0.000 1.044 52 F CB 2.005 40.915 39.000 -0.150 0.000 1.135 52 F HN 0.405 nan 8.300 nan 0.000 0.461 53 S N 0.656 116.272 115.700 -0.140 0.000 2.537 53 S HA 0.477 4.948 4.470 0.002 0.000 0.270 53 S C 0.088 174.578 174.600 -0.183 0.000 1.142 53 S CA -0.391 57.717 58.200 -0.154 0.000 0.870 53 S CB 1.330 64.458 63.200 -0.121 0.000 1.112 53 S HN 0.694 nan 8.310 nan 0.000 0.466 54 T N 0.328 114.771 114.554 -0.186 0.000 3.174 54 T HA 0.647 4.998 4.350 0.002 0.000 0.269 54 T C 0.944 175.588 174.700 -0.094 0.000 1.017 54 T CA 0.453 62.444 62.100 -0.181 0.000 0.899 54 T CB -0.110 68.625 68.868 -0.221 0.000 1.077 54 T HN 1.534 nan 8.240 nan 0.000 0.552 55 G N -0.266 108.491 108.800 -0.071 0.000 2.260 55 G HA2 0.475 4.436 3.960 0.002 0.000 0.250 55 G HA3 0.475 4.436 3.960 0.002 0.000 0.250 55 G C 0.021 174.907 174.900 -0.023 0.000 1.340 55 G CA -0.166 44.910 45.100 -0.040 0.000 1.056 55 G HN 1.630 nan 8.290 nan 0.000 0.471 56 G N -1.563 107.229 108.800 -0.014 0.000 2.814 56 G HA2 0.379 4.340 3.960 0.002 0.000 0.677 56 G HA3 0.379 4.340 3.960 0.002 0.000 0.677 56 G C 0.114 175.014 174.900 0.000 0.000 1.429 56 G CA 0.886 45.982 45.100 -0.006 0.000 0.868 56 G HN 2.248 nan 8.290 nan 0.000 0.553 57 S N -0.137 115.561 115.700 -0.003 0.000 2.530 57 S HA 0.517 4.988 4.470 0.002 0.000 0.322 57 S C 0.633 175.220 174.600 -0.021 0.000 1.085 57 S CA 0.801 58.995 58.200 -0.010 0.000 1.096 57 S CB 0.508 63.700 63.200 -0.014 0.000 0.988 57 S HN 2.280 nan 8.310 nan 0.000 0.466 58 N N 3.159 121.836 118.700 -0.038 0.000 2.705 58 N HA -0.188 4.553 4.740 0.002 0.000 0.255 58 N C -0.289 175.204 175.510 -0.027 0.000 1.008 58 N CA 0.680 53.668 53.050 -0.103 0.000 0.742 58 N CB -0.920 37.471 38.487 -0.160 0.000 0.906 58 N HN 0.729 nan 8.380 nan 0.000 0.541 59 R N 0.198 120.722 120.500 0.040 0.000 2.738 59 R HA 0.202 4.543 4.340 0.002 0.000 0.268 59 R C -2.049 174.304 176.300 0.089 0.000 1.062 59 R CA -1.094 55.037 56.100 0.052 0.000 1.158 59 R CB 0.126 30.453 30.300 0.044 0.000 1.046 59 R HN 0.227 nan 8.270 nan 0.000 0.493 60 P HA 0.019 nan 4.420 nan 0.000 0.269 60 P C -1.266 176.059 177.300 0.041 0.000 1.209 60 P CA 0.359 63.496 63.100 0.061 0.000 0.776 60 P CB 0.914 32.649 31.700 0.058 0.000 0.876 61 A N 2.959 125.738 122.820 -0.068 0.000 2.485 61 A HA 0.807 5.128 4.320 0.002 0.000 0.292 61 A C -1.038 176.628 177.584 0.137 0.000 1.147 61 A CA -0.743 51.228 52.037 -0.109 0.000 0.750 61 A CB 1.050 19.677 19.000 -0.621 0.000 1.331 61 A HN 0.436 nan 8.150 nan 0.000 0.419 62 I N 1.078 121.868 120.570 0.368 0.000 2.436 62 I HA 0.296 4.467 4.170 0.002 0.000 0.289 62 I C -0.853 175.727 176.117 0.772 0.000 1.010 62 I CA -0.274 61.342 61.300 0.527 0.000 1.098 62 I CB 1.554 39.746 38.000 0.321 0.000 1.266 62 I HN 0.770 nan 8.210 nan 0.000 0.434 63 W N 8.484 130.133 121.300 0.582 0.000 2.469 63 W HA 0.684 5.345 4.660 0.001 0.000 0.320 63 W C -1.788 174.796 176.519 0.107 0.000 1.086 63 W CA -0.678 56.853 57.345 0.311 0.000 1.211 63 W CB 1.400 30.734 29.460 -0.211 0.000 1.298 63 W HN 0.323 nan 8.180 nan 0.000 0.525 64 I N 5.677 125.862 120.570 -0.643 0.000 2.497 64 I HA 0.087 4.258 4.170 0.002 0.000 0.284 64 I C -1.028 174.741 176.117 -0.580 0.000 1.060 64 I CA -0.568 60.523 61.300 -0.348 0.000 1.071 64 I CB 1.841 39.865 38.000 0.040 0.000 1.216 64 I HN 0.332 nan 8.210 nan 0.000 0.442 65 D N 6.818 127.031 120.400 -0.312 0.000 2.248 65 D HA 0.775 5.416 4.640 0.002 0.000 0.246 65 D C -0.990 175.324 176.300 0.022 0.000 1.027 65 D CA -0.469 53.470 54.000 -0.102 0.000 0.853 65 D CB 2.018 42.966 40.800 0.246 0.000 1.243 65 D HN 0.203 nan 8.370 nan 0.000 0.462 66 L N 0.693 121.918 121.223 0.004 0.000 2.371 66 L HA 0.736 5.077 4.340 0.002 0.000 0.262 66 L C 1.088 177.942 176.870 -0.026 0.000 1.006 66 L CA -0.733 54.099 54.840 -0.014 0.000 0.818 66 L CB 2.106 44.138 42.059 -0.046 0.000 1.354 66 L HN 0.814 nan 8.230 nan 0.000 0.415 67 G N 0.883 109.654 108.800 -0.048 0.000 2.221 67 G HA2 -0.301 3.660 3.960 0.002 0.000 0.265 67 G HA3 -0.301 3.660 3.960 0.002 0.000 0.265 67 G C 0.817 175.721 174.900 0.007 0.000 1.041 67 G CA 0.774 45.858 45.100 -0.027 0.000 0.807 67 G HN 0.730 nan 8.290 nan 0.000 0.502 68 I N -0.648 119.881 120.570 -0.068 0.000 2.286 68 I HA -0.026 4.145 4.170 0.002 0.000 0.248 68 I C 1.264 177.407 176.117 0.044 0.000 1.115 68 I CA 1.044 62.336 61.300 -0.014 0.000 1.392 68 I CB 0.091 38.069 38.000 -0.036 0.000 1.065 68 I HN 0.469 nan 8.210 nan 0.000 0.418 69 H N -0.195 118.899 119.070 0.039 0.000 2.641 69 H HA 0.147 4.704 4.556 0.002 0.000 0.295 69 H C 1.533 176.922 175.328 0.101 0.000 1.070 69 H CA -0.035 56.050 56.048 0.062 0.000 1.257 69 H CB 0.978 30.775 29.762 0.058 0.000 1.393 69 H HN 0.209 nan 8.280 nan 0.000 0.464 70 S N 3.682 119.565 115.700 0.306 0.000 2.392 70 S HA -0.340 4.131 4.470 0.002 0.000 0.232 70 S C 2.010 176.891 174.600 0.468 0.000 1.041 70 S CA 1.509 59.965 58.200 0.425 0.000 1.026 70 S CB -0.191 63.340 63.200 0.552 0.000 0.845 70 S HN 0.760 nan 8.310 nan 0.000 0.465 71 R N 1.842 122.457 120.500 0.191 0.000 2.237 71 R HA 0.061 4.402 4.340 0.002 0.000 0.219 71 R C 0.414 176.726 176.300 0.019 0.000 1.080 71 R CA 1.197 57.267 56.100 -0.050 0.000 0.995 71 R CB -0.674 29.405 30.300 -0.369 0.000 0.875 71 R HN 0.438 nan 8.270 nan 0.000 0.462 72 E N 1.062 121.380 120.200 0.197 0.000 2.467 72 E HA -0.045 4.306 4.350 0.002 0.000 0.321 72 E C -0.225 176.631 176.600 0.426 0.000 1.388 72 E CA -0.448 56.158 56.400 0.344 0.000 1.508 72 E CB -0.113 29.796 29.700 0.350 0.000 1.250 72 E HN 0.355 nan 8.360 nan 0.000 0.500 73 W N 0.449 121.830 121.300 0.136 0.000 2.321 73 W HA -0.204 4.457 4.660 0.001 0.000 0.285 73 W C 1.786 178.441 176.519 0.228 0.000 1.213 73 W CA 0.339 57.749 57.345 0.108 0.000 1.205 73 W CB -0.491 28.818 29.460 -0.252 0.000 1.134 73 W HN 0.431 nan 8.180 nan 0.000 0.549 74 I N 0.982 121.829 120.570 0.462 0.000 2.493 74 I HA -0.244 3.927 4.170 0.002 0.000 0.254 74 I C 2.542 178.791 176.117 0.220 0.000 1.160 74 I CA 2.316 63.851 61.300 0.392 0.000 1.445 74 I CB -0.876 37.306 38.000 0.305 0.000 1.086 74 I HN 0.021 nan 8.210 nan 0.000 0.433 75 T N -2.049 112.622 114.554 0.195 0.000 2.770 75 T HA -0.179 4.172 4.350 0.002 0.000 0.263 75 T C 1.829 176.524 174.700 -0.007 0.000 1.039 75 T CA 1.321 63.464 62.100 0.072 0.000 1.142 75 T CB -0.533 68.385 68.868 0.083 0.000 0.868 75 T HN 0.351 nan 8.240 nan 0.000 0.435 76 Q N 1.556 121.360 119.800 0.005 0.000 2.124 76 Q HA 0.251 4.592 4.340 0.002 0.000 0.202 76 Q C 2.687 178.679 176.000 -0.013 0.000 0.977 76 Q CA 1.668 57.419 55.803 -0.085 0.000 0.850 76 Q CB -0.794 27.767 28.738 -0.294 0.000 0.901 76 Q HN 0.742 nan 8.270 nan 0.000 0.429 77 A N -0.115 122.760 122.820 0.092 0.000 1.902 77 A HA -0.188 4.133 4.320 0.002 0.000 0.217 77 A C 2.233 179.817 177.584 -0.001 0.000 1.181 77 A CA 1.898 54.002 52.037 0.110 0.000 0.623 77 A CB -0.905 18.202 19.000 0.179 0.000 0.818 77 A HN 0.360 nan 8.150 nan 0.000 0.443 78 T N -0.388 114.098 114.554 -0.113 0.000 2.867 78 T HA -0.002 4.349 4.350 0.002 0.000 0.268 78 T C 1.911 176.309 174.700 -0.504 0.000 1.057 78 T CA 1.287 63.180 62.100 -0.346 0.000 1.136 78 T CB -0.450 68.139 68.868 -0.465 0.000 0.874 78 T HN 0.585 nan 8.240 nan 0.000 0.466 79 G N 0.859 109.459 108.800 -0.333 0.000 2.408 79 G HA2 -0.142 3.819 3.960 0.002 0.000 0.217 79 G HA3 -0.142 3.819 3.960 0.002 0.000 0.217 79 G C 1.680 176.520 174.900 -0.101 0.000 1.150 79 G CA 0.645 45.607 45.100 -0.231 0.000 0.776 79 G HN 0.419 nan 8.290 nan 0.000 0.542 80 V N -0.532 119.333 119.914 -0.082 0.000 2.295 80 V HA -0.144 3.977 4.120 0.002 0.000 0.246 80 V C 2.248 178.268 176.094 -0.124 0.000 1.049 80 V CA 1.843 64.033 62.300 -0.183 0.000 1.024 80 V CB -0.552 31.101 31.823 -0.283 0.000 0.648 80 V HN 0.625 nan 8.190 nan 0.000 0.447 81 W N -0.151 121.012 121.300 -0.229 0.000 2.358 81 W HA -0.188 4.473 4.660 0.001 0.000 0.303 81 W C 2.244 178.545 176.519 -0.362 0.000 1.208 81 W CA 1.443 58.586 57.345 -0.337 0.000 1.274 81 W CB -0.304 29.012 29.460 -0.239 0.000 1.138 81 W HN 0.210 nan 8.180 nan 0.000 0.515 82 F N 0.680 120.444 119.950 -0.311 0.000 2.095 82 F HA -0.195 4.333 4.527 0.002 0.000 0.298 82 F C 2.534 177.480 175.800 -1.424 0.000 1.104 82 F CA 1.521 58.971 58.000 -0.916 0.000 1.232 82 F CB -1.688 36.870 39.000 -0.738 0.000 0.987 82 F HN -0.006 nan 8.300 nan 0.000 0.475 83 A N -0.371 122.114 122.820 -0.560 0.000 1.908 83 A HA -0.264 4.057 4.320 0.002 0.000 0.218 83 A C 2.240 179.671 177.584 -0.255 0.000 1.181 83 A CA 2.141 54.006 52.037 -0.287 0.000 0.627 83 A CB -0.672 18.480 19.000 0.253 0.000 0.818 83 A HN 0.241 nan 8.150 nan 0.000 0.445 84 K N 0.146 120.369 120.400 -0.297 0.000 2.057 84 K HA -0.137 4.184 4.320 0.002 0.000 0.206 84 K C 1.968 178.195 176.600 -0.623 0.000 1.050 84 K CA 1.954 58.020 56.287 -0.368 0.000 0.935 84 K CB -0.275 31.875 32.500 -0.584 0.000 0.715 84 K HN 0.248 nan 8.250 nan 0.000 0.439 85 K N -0.013 119.782 120.400 -1.008 0.000 2.044 85 K HA -0.117 4.204 4.320 0.002 0.000 0.210 85 K C 1.847 178.010 176.600 -0.729 0.000 1.049 85 K CA 1.721 57.340 56.287 -1.113 0.000 0.927 85 K CB -0.631 30.888 32.500 -1.635 0.000 0.713 85 K HN 0.120 nan 8.250 nan 0.000 0.443 86 F N 0.936 120.390 119.950 -0.827 0.000 2.120 86 F HA -0.189 4.338 4.527 0.001 0.000 0.300 86 F C 2.461 178.172 175.800 -0.148 0.000 1.095 86 F CA 1.764 59.408 58.000 -0.595 0.000 1.249 86 F CB -1.802 36.757 39.000 -0.734 0.000 0.995 86 F HN 0.299 nan 8.300 nan 0.000 0.480 87 T N -2.728 111.810 114.554 -0.027 0.000 2.995 87 T HA -0.081 4.270 4.350 0.002 0.000 0.269 87 T C 1.564 176.164 174.700 -0.168 0.000 1.091 87 T CA 1.222 63.225 62.100 -0.161 0.000 1.128 87 T CB -0.310 68.193 68.868 -0.608 0.000 0.891 87 T HN 0.364 nan 8.240 nan 0.000 0.492 88 E N 0.892 120.985 120.200 -0.178 0.000 2.140 88 E HA -0.009 4.342 4.350 0.002 0.000 0.191 88 E C 1.616 178.189 176.600 -0.046 0.000 0.973 88 E CA 0.764 57.088 56.400 -0.127 0.000 0.829 88 E CB 0.030 29.606 29.700 -0.207 0.000 0.781 88 E HN 0.393 nan 8.360 nan 0.000 0.466 89 D N -0.091 120.285 120.400 -0.039 0.000 2.277 89 D HA -0.079 4.562 4.640 0.002 0.000 0.208 89 D C -0.082 176.376 176.300 0.262 0.000 0.962 89 D CA 0.391 54.436 54.000 0.075 0.000 0.865 89 D CB -0.064 40.727 40.800 -0.015 0.000 0.939 89 D HN 0.067 nan 8.370 nan 0.000 0.510 90 Y N 0.652 121.102 120.300 0.250 0.000 2.569 90 Y HA 0.321 4.872 4.550 0.002 0.000 0.332 90 Y C 1.499 177.446 175.900 0.080 0.000 1.120 90 Y CA 0.762 58.972 58.100 0.183 0.000 1.416 90 Y CB 0.422 38.951 38.460 0.114 0.000 1.210 90 Y HN 0.171 nan 8.280 nan 0.000 0.528 91 G N 3.991 112.331 108.800 -0.767 0.000 2.176 91 G HA2 -0.297 3.664 3.960 0.002 0.000 0.253 91 G HA3 -0.297 3.664 3.960 0.002 0.000 0.253 91 G C 0.624 175.399 174.900 -0.209 0.000 0.979 91 G CA 0.697 45.485 45.100 -0.520 0.000 0.641 91 G HN 0.571 nan 8.290 nan 0.000 0.530 92 Q N -0.058 119.672 119.800 -0.118 0.000 2.652 92 Q HA 0.239 4.580 4.340 0.002 0.000 0.211 92 Q C 0.639 176.631 176.000 -0.014 0.000 0.858 92 Q CA 0.678 56.455 55.803 -0.044 0.000 0.895 92 Q CB 0.135 28.867 28.738 -0.010 0.000 1.194 92 Q HN 0.359 nan 8.270 nan 0.000 0.645 93 D N 2.051 122.477 120.400 0.043 0.000 2.338 93 D HA 0.032 4.673 4.640 0.002 0.000 0.255 93 D C -1.682 174.647 176.300 0.048 0.000 1.237 93 D CA -1.610 52.434 54.000 0.074 0.000 0.883 93 D CB 1.414 42.311 40.800 0.162 0.000 1.087 93 D HN 0.080 nan 8.370 nan 0.000 0.485 94 P HA -0.165 nan 4.420 nan 0.000 0.218 94 P C 1.383 178.676 177.300 -0.012 0.000 1.148 94 P CA 0.733 63.819 63.100 -0.025 0.000 0.822 94 P CB 0.400 32.082 31.700 -0.030 0.000 0.784 95 S N -1.290 114.421 115.700 0.018 0.000 2.357 95 S HA -0.115 4.356 4.470 0.002 0.000 0.221 95 S C 1.762 176.398 174.600 0.060 0.000 1.031 95 S CA 0.463 58.670 58.200 0.012 0.000 0.982 95 S CB -1.014 62.181 63.200 -0.008 0.000 0.853 95 S HN -0.021 nan 8.310 nan 0.000 0.458 96 F N 2.427 122.369 119.950 -0.012 0.000 2.234 96 F HA 0.005 4.533 4.527 0.001 0.000 0.299 96 F C 2.302 178.133 175.800 0.052 0.000 1.087 96 F CA 1.760 59.780 58.000 0.034 0.000 1.340 96 F CB -0.970 38.111 39.000 0.136 0.000 1.031 96 F HN 0.176 nan 8.300 nan 0.000 0.500 97 T N 0.323 114.843 114.554 -0.056 0.000 2.788 97 T HA -0.140 4.211 4.350 0.002 0.000 0.268 97 T C 2.237 176.884 174.700 -0.088 0.000 1.044 97 T CA 1.348 63.360 62.100 -0.146 0.000 1.139 97 T CB -0.686 68.030 68.868 -0.253 0.000 0.867 97 T HN 0.338 nan 8.240 nan 0.000 0.454 98 A N 0.835 123.601 122.820 -0.090 0.000 1.930 98 A HA 0.046 4.367 4.320 0.002 0.000 0.217 98 A C 2.245 179.768 177.584 -0.103 0.000 1.175 98 A CA 0.953 52.946 52.037 -0.074 0.000 0.627 98 A CB -0.652 18.311 19.000 -0.063 0.000 0.815 98 A HN 0.514 nan 8.150 nan 0.000 0.443 99 I N -0.540 119.933 120.570 -0.161 0.000 2.142 99 I HA -0.226 3.945 4.170 0.002 0.000 0.240 99 I C 2.224 178.195 176.117 -0.243 0.000 1.078 99 I CA 1.149 62.335 61.300 -0.190 0.000 1.343 99 I CB -0.221 37.662 38.000 -0.196 0.000 1.046 99 I HN 0.255 nan 8.210 nan 0.000 0.405 100 L N 0.202 121.193 121.223 -0.387 0.000 2.465 100 L HA -0.147 4.194 4.340 0.002 0.000 0.224 100 L C 1.363 178.123 176.870 -0.183 0.000 1.145 100 L CA 0.737 55.365 54.840 -0.354 0.000 0.834 100 L CB -0.403 41.324 42.059 -0.554 0.000 0.944 100 L HN 0.259 nan 8.230 nan 0.000 0.451 101 D N -1.205 119.149 120.400 -0.077 0.000 2.347 101 D HA -0.051 4.590 4.640 0.002 0.000 0.213 101 D C 1.836 178.110 176.300 -0.042 0.000 0.985 101 D CA 1.030 55.017 54.000 -0.022 0.000 0.879 101 D CB 0.463 41.277 40.800 0.024 0.000 0.919 101 D HN 0.323 nan 8.370 nan 0.000 0.526 102 S N -1.950 113.714 115.700 -0.059 0.000 2.728 102 S HA 0.292 4.763 4.470 0.002 0.000 0.257 102 S C 0.457 175.038 174.600 -0.032 0.000 1.060 102 S CA -0.471 57.706 58.200 -0.039 0.000 1.126 102 S CB 0.768 63.950 63.200 -0.031 0.000 1.099 102 S HN -0.074 nan 8.310 nan 0.000 0.617 103 M N 1.657 121.225 119.600 -0.053 0.000 2.531 103 M HA 0.536 5.017 4.480 0.002 0.000 0.286 103 M C -1.944 174.332 176.300 -0.041 0.000 1.232 103 M CA -0.554 54.732 55.300 -0.025 0.000 0.877 103 M CB 2.092 34.682 32.600 -0.017 0.000 1.726 103 M HN -0.099 nan 8.290 nan 0.000 0.463 104 D N 1.848 122.262 120.400 0.024 0.000 2.193 104 D HA 0.649 5.290 4.640 0.002 0.000 0.249 104 D C -0.871 175.454 176.300 0.043 0.000 1.034 104 D CA -0.067 53.931 54.000 -0.004 0.000 0.902 104 D CB 1.676 42.524 40.800 0.080 0.000 1.182 104 D HN 0.394 nan 8.370 nan 0.000 0.436 105 I N 1.535 122.077 120.570 -0.047 0.000 2.406 105 I HA 0.297 4.468 4.170 0.002 0.000 0.290 105 I C -0.810 175.347 176.117 0.066 0.000 0.999 105 I CA -0.763 60.587 61.300 0.084 0.000 1.124 105 I CB 1.100 39.041 38.000 -0.098 0.000 1.289 105 I HN 0.068 nan 8.210 nan 0.000 0.441 106 F N 6.828 126.967 119.950 0.314 0.000 2.402 106 F HA 0.468 4.996 4.527 0.001 0.000 0.355 106 F C -0.325 175.453 175.800 -0.037 0.000 1.123 106 F CA -0.679 57.480 58.000 0.266 0.000 1.021 106 F CB 1.480 40.809 39.000 0.547 0.000 1.160 106 F HN 0.208 nan 8.300 nan 0.000 0.451 107 L N 3.964 125.271 121.223 0.140 0.000 2.319 107 L HA 0.442 4.783 4.340 0.002 0.000 0.281 107 L C -0.484 176.338 176.870 -0.080 0.000 1.005 107 L CA -0.292 54.565 54.840 0.029 0.000 0.828 107 L CB 1.384 43.617 42.059 0.292 0.000 1.227 107 L HN 0.634 nan 8.230 nan 0.000 0.415 108 E N 4.842 124.883 120.200 -0.265 0.000 2.101 108 E HA 0.249 4.600 4.350 0.002 0.000 0.260 108 E C 0.509 177.094 176.600 -0.025 0.000 0.897 108 E CA -0.212 56.121 56.400 -0.112 0.000 0.744 108 E CB 0.730 30.370 29.700 -0.100 0.000 1.140 108 E HN 0.787 nan 8.360 nan 0.000 0.419 109 I N 2.906 123.500 120.570 0.040 0.000 2.252 109 I HA -0.109 4.062 4.170 0.002 0.000 0.245 109 I C 0.483 176.593 176.117 -0.012 0.000 1.102 109 I CA 0.684 62.000 61.300 0.027 0.000 1.385 109 I CB 0.271 38.318 38.000 0.078 0.000 1.064 109 I HN 0.298 nan 8.210 nan 0.000 0.414 110 V N 1.187 121.134 119.914 0.056 0.000 2.289 110 V HA 0.131 4.252 4.120 0.002 0.000 0.272 110 V C 0.803 176.961 176.094 0.108 0.000 1.026 110 V CA -0.157 62.147 62.300 0.007 0.000 0.807 110 V CB 0.692 32.547 31.823 0.054 0.000 1.044 110 V HN 0.191 nan 8.190 nan 0.000 0.443 111 T N 1.709 116.321 114.554 0.097 0.000 2.995 111 T HA -0.045 4.306 4.350 0.002 0.000 0.269 111 T C 1.064 175.863 174.700 0.165 0.000 1.091 111 T CA 1.232 63.427 62.100 0.159 0.000 1.128 111 T CB -0.159 68.822 68.868 0.188 0.000 0.891 111 T HN 0.539 nan 8.240 nan 0.000 0.492 112 N N 1.175 119.973 118.700 0.162 0.000 2.790 112 N HA 0.202 4.943 4.740 0.002 0.000 0.256 112 N C -2.095 173.567 175.510 0.252 0.000 1.409 112 N CA -2.305 50.867 53.050 0.204 0.000 0.799 112 N CB 1.387 40.008 38.487 0.223 0.000 1.170 112 N HN -0.029 nan 8.380 nan 0.000 0.507 113 P HA -0.073 nan 4.420 nan 0.000 0.217 113 P C 0.368 177.837 177.300 0.281 0.000 1.150 113 P CA 1.057 64.320 63.100 0.272 0.000 0.832 113 P CB 0.658 32.509 31.700 0.250 0.000 0.787 114 D N 0.230 120.774 120.400 0.241 0.000 2.097 114 D HA -0.096 4.545 4.640 0.002 0.000 0.195 114 D C 2.400 178.863 176.300 0.270 0.000 0.989 114 D CA 1.771 55.900 54.000 0.214 0.000 0.827 114 D CB -1.181 39.729 40.800 0.182 0.000 0.966 114 D HN 0.198 nan 8.370 nan 0.000 0.456 115 G N -0.162 108.851 108.800 0.354 0.000 2.422 115 G HA2 -0.256 3.705 3.960 0.002 0.000 0.218 115 G HA3 -0.256 3.705 3.960 0.002 0.000 0.218 115 G C 1.449 176.699 174.900 0.584 0.000 1.140 115 G CA 0.136 45.546 45.100 0.517 0.000 0.775 115 G HN 0.171 nan 8.290 nan 0.000 0.545 116 F N 2.522 122.676 119.950 0.341 0.000 2.102 116 F HA 0.065 4.592 4.527 0.001 0.000 0.298 116 F C 2.768 178.792 175.800 0.374 0.000 1.105 116 F CA 0.946 59.160 58.000 0.355 0.000 1.239 116 F CB -0.531 38.600 39.000 0.218 0.000 0.991 116 F HN 0.224 nan 8.300 nan 0.000 0.474 117 A N -0.461 122.497 122.820 0.230 0.000 1.933 117 A HA -0.237 4.084 4.320 0.002 0.000 0.218 117 A C 2.178 179.857 177.584 0.157 0.000 1.175 117 A CA 1.597 53.676 52.037 0.069 0.000 0.628 117 A CB -1.597 17.450 19.000 0.078 0.000 0.814 117 A HN 0.450 nan 8.150 nan 0.000 0.444 118 F N 1.815 121.803 119.950 0.062 0.000 2.186 118 F HA -0.154 4.374 4.527 0.002 0.000 0.299 118 F C 2.745 178.578 175.800 0.055 0.000 1.090 118 F CA 2.143 60.132 58.000 -0.019 0.000 1.307 118 F CB -0.493 38.385 39.000 -0.203 0.000 1.019 118 F HN 0.365 nan 8.300 nan 0.000 0.489 119 T N -3.436 111.261 114.554 0.237 0.000 2.962 119 T HA -0.188 4.163 4.350 0.002 0.000 0.270 119 T C 1.591 176.305 174.700 0.024 0.000 1.088 119 T CA 1.875 64.057 62.100 0.136 0.000 1.127 119 T CB -0.714 68.345 68.868 0.319 0.000 0.883 119 T HN 0.389 nan 8.240 nan 0.000 0.493 120 H N 1.081 120.168 119.070 0.028 0.000 2.465 120 H HA 0.228 4.785 4.556 0.002 0.000 0.289 120 H C 2.724 177.998 175.328 -0.089 0.000 1.022 120 H CA 1.353 57.404 56.048 0.006 0.000 1.340 120 H CB 0.202 29.884 29.762 -0.132 0.000 1.437 120 H HN 0.577 nan 8.280 nan 0.000 0.539 121 S N -0.977 114.695 115.700 -0.047 0.000 2.427 121 S HA 0.006 4.477 4.470 0.002 0.000 0.224 121 S C 1.810 176.246 174.600 -0.274 0.000 1.047 121 S CA 0.571 58.691 58.200 -0.134 0.000 0.953 121 S CB 0.486 63.623 63.200 -0.105 0.000 0.824 121 S HN 0.353 nan 8.310 nan 0.000 0.502 122 Q N -0.198 119.263 119.800 -0.564 0.000 2.577 122 Q HA 0.326 4.667 4.340 0.002 0.000 0.242 122 Q C -0.649 175.013 176.000 -0.563 0.000 0.818 122 Q CA 0.037 55.445 55.803 -0.658 0.000 0.962 122 Q CB 0.729 28.885 28.738 -0.969 0.000 1.272 122 Q HN 0.435 nan 8.270 nan 0.000 0.593 123 N N 0.502 118.793 118.700 -0.682 0.000 2.576 123 N HA 0.128 4.869 4.740 0.002 0.000 0.269 123 N C 0.015 175.472 175.510 -0.088 0.000 1.058 123 N CA 0.035 52.951 53.050 -0.224 0.000 0.860 123 N CB 1.364 39.889 38.487 0.064 0.000 1.249 123 N HN -0.023 nan 8.380 nan 0.000 0.525 124 R N 3.320 123.726 120.500 -0.157 0.000 2.127 124 R HA 0.065 4.406 4.340 0.002 0.000 0.238 124 R C 0.694 176.856 176.300 -0.230 0.000 1.134 124 R CA 1.642 57.577 56.100 -0.276 0.000 0.975 124 R CB -0.287 29.796 30.300 -0.361 0.000 0.865 124 R HN 0.682 nan 8.270 nan 0.000 0.447 125 L N -0.126 121.045 121.223 -0.086 0.000 2.685 125 L HA 0.196 4.537 4.340 0.002 0.000 0.233 125 L C 0.304 177.167 176.870 -0.012 0.000 1.173 125 L CA -0.715 54.068 54.840 -0.095 0.000 0.961 125 L CB -0.151 41.875 42.059 -0.056 0.000 1.217 125 L HN 0.208 nan 8.230 nan 0.000 0.478 126 W N 2.409 123.697 121.300 -0.020 0.000 2.264 126 W HA -0.020 4.641 4.660 0.002 0.000 0.331 126 W C 1.093 177.631 176.519 0.032 0.000 1.364 126 W CA 0.340 57.739 57.345 0.090 0.000 1.253 126 W CB 0.696 30.361 29.460 0.341 0.000 1.215 126 W HN 0.257 nan 8.180 nan 0.000 0.561 127 R N 3.832 123.933 120.500 -0.665 0.000 2.164 127 R HA 0.074 4.415 4.340 0.002 0.000 0.198 127 R C 0.470 176.577 176.300 -0.321 0.000 1.028 127 R CA 0.308 56.142 56.100 -0.443 0.000 1.083 127 R CB 0.144 30.140 30.300 -0.506 0.000 1.026 127 R HN 0.324 nan 8.270 nan 0.000 0.514 128 K N 0.985 120.983 120.400 -0.671 0.000 2.155 128 K HA 0.109 4.430 4.320 0.002 0.000 0.237 128 K C 0.394 177.119 176.600 0.209 0.000 1.040 128 K CA 0.157 56.324 56.287 -0.201 0.000 0.912 128 K CB 0.672 33.011 32.500 -0.270 0.000 1.137 128 K HN 0.153 nan 8.250 nan 0.000 0.498 129 T N -1.030 113.658 114.554 0.224 0.000 2.753 129 T HA 0.179 4.530 4.350 0.002 0.000 0.309 129 T C 0.810 175.689 174.700 0.299 0.000 1.043 129 T CA -0.488 61.761 62.100 0.248 0.000 0.964 129 T CB 0.453 69.391 68.868 0.117 0.000 1.206 129 T HN 0.341 nan 8.240 nan 0.000 0.528 130 R N 0.524 121.093 120.500 0.115 0.000 2.613 130 R HA 0.257 4.598 4.340 0.002 0.000 0.361 130 R C 0.508 176.651 176.300 -0.262 0.000 1.072 130 R CA -0.223 55.851 56.100 -0.043 0.000 1.089 130 R CB -0.309 29.938 30.300 -0.088 0.000 1.343 130 R HN 0.845 nan 8.270 nan 0.000 0.571 131 S N -0.401 115.037 115.700 -0.438 0.000 2.562 131 S HA 0.287 4.758 4.470 0.002 0.000 0.281 131 S C 0.598 174.838 174.600 -0.600 0.000 1.333 131 S CA -0.559 56.993 58.200 -1.079 0.000 1.052 131 S CB 1.698 64.473 63.200 -0.709 0.000 0.884 131 S HN -0.091 nan 8.310 nan 0.000 0.506 132 V N 2.783 122.325 119.914 -0.620 0.000 2.532 132 V HA 0.483 4.604 4.120 0.002 0.000 0.295 132 V C 0.241 176.296 176.094 -0.065 0.000 1.041 132 V CA -0.519 61.684 62.300 -0.163 0.000 0.926 132 V CB 1.788 33.627 31.823 0.027 0.000 0.992 132 V HN 1.062 nan 8.190 nan 0.000 0.457 133 T N 2.404 116.942 114.554 -0.026 0.000 2.833 133 T HA 0.172 4.523 4.350 0.002 0.000 0.297 133 T C 1.105 175.811 174.700 0.010 0.000 1.015 133 T CA -0.006 62.100 62.100 0.009 0.000 0.963 133 T CB 1.409 70.280 68.868 0.004 0.000 0.955 133 T HN 0.901 nan 8.240 nan 0.000 0.449 134 S N 2.319 118.037 115.700 0.030 0.000 2.402 134 S HA -0.180 4.291 4.470 0.002 0.000 0.233 134 S C 2.165 176.772 174.600 0.011 0.000 1.030 134 S CA 1.431 59.646 58.200 0.025 0.000 1.003 134 S CB -0.527 62.694 63.200 0.035 0.000 0.813 134 S HN 0.755 nan 8.310 nan 0.000 0.477 135 S N 0.139 115.845 115.700 0.009 0.000 2.603 135 S HA 0.258 4.729 4.470 0.002 0.000 0.229 135 S C 0.532 175.120 174.600 -0.021 0.000 0.972 135 S CA 0.140 58.339 58.200 -0.001 0.000 0.935 135 S CB -0.308 62.897 63.200 0.007 0.000 0.769 135 S HN 0.477 nan 8.310 nan 0.000 0.536 136 S N 0.116 115.797 115.700 -0.032 0.000 2.569 136 S HA 0.575 5.046 4.470 0.002 0.000 0.280 136 S C 0.448 175.024 174.600 -0.040 0.000 1.111 136 S CA -0.951 57.217 58.200 -0.053 0.000 0.887 136 S CB 1.162 64.300 63.200 -0.103 0.000 1.095 136 S HN 0.383 nan 8.310 nan 0.000 0.476 137 L N 0.453 121.654 121.223 -0.037 0.000 2.492 137 L HA 0.449 4.790 4.340 0.002 0.000 0.223 137 L C 0.478 177.335 176.870 -0.022 0.000 1.132 137 L CA -0.085 54.741 54.840 -0.023 0.000 0.850 137 L CB -0.827 41.223 42.059 -0.015 0.000 0.966 137 L HN 0.343 nan 8.230 nan 0.000 0.454 138 c N 1.510 120.087 118.600 -0.039 0.000 2.463 138 c HA 0.546 5.117 4.570 0.002 0.000 0.380 138 c C 0.705 174.786 174.090 -0.015 0.000 1.264 138 c CA -0.590 55.727 56.329 -0.020 0.000 2.161 138 c CB 1.323 43.797 42.510 -0.060 0.000 2.515 138 c HN 0.146 nan 8.230 nan 0.000 0.565 139 V N 3.222 123.172 119.914 0.060 0.000 2.547 139 V HA 0.886 5.007 4.120 0.002 0.000 0.299 139 V C 0.554 176.776 176.094 0.214 0.000 1.040 139 V CA 0.627 62.963 62.300 0.059 0.000 0.913 139 V CB 0.945 32.729 31.823 -0.066 0.000 0.992 139 V HN 1.424 nan 8.190 nan 0.000 0.449 140 G N 3.005 111.878 108.800 0.122 0.000 2.690 140 G HA2 0.079 4.040 3.960 0.002 0.000 0.686 140 G HA3 0.079 4.040 3.960 0.002 0.000 0.686 140 G C -1.264 173.754 174.900 0.196 0.000 1.277 140 G CA -0.406 44.800 45.100 0.176 0.000 0.799 140 G HN 0.915 nan 8.290 nan 0.000 0.613 141 V N 1.356 121.353 119.914 0.139 0.000 2.823 141 V HA 0.573 4.694 4.120 0.002 0.000 0.312 141 V C -0.302 175.830 176.094 0.062 0.000 1.072 141 V CA -0.519 61.846 62.300 0.109 0.000 0.937 141 V CB 1.992 33.791 31.823 -0.039 0.000 1.013 141 V HN 0.979 nan 8.190 nan 0.000 0.430 142 D N 3.007 123.441 120.400 0.056 0.000 2.344 142 D HA 0.297 4.938 4.640 0.002 0.000 0.253 142 D C 1.009 177.410 176.300 0.167 0.000 1.255 142 D CA 0.297 54.367 54.000 0.118 0.000 0.894 142 D CB 1.740 42.608 40.800 0.112 0.000 1.067 142 D HN 0.650 nan 8.370 nan 0.000 0.492 143 A N 4.467 127.403 122.820 0.193 0.000 2.076 143 A HA -0.227 4.094 4.320 0.002 0.000 0.220 143 A C 1.767 179.566 177.584 0.359 0.000 1.160 143 A CA 0.983 53.133 52.037 0.188 0.000 0.653 143 A CB -0.295 18.807 19.000 0.171 0.000 0.801 143 A HN 0.561 nan 8.150 nan 0.000 0.455 144 N N -0.761 118.164 118.700 0.375 0.000 2.313 144 N HA 0.053 4.794 4.740 0.002 0.000 0.207 144 N C 0.853 176.592 175.510 0.383 0.000 1.141 144 N CA 0.112 53.415 53.050 0.421 0.000 0.830 144 N CB 0.048 38.704 38.487 0.281 0.000 1.008 144 N HN 0.217 nan 8.380 nan 0.000 0.481 145 R N -1.014 119.693 120.500 0.344 0.000 2.541 145 R HA 0.224 4.565 4.340 0.002 0.000 0.332 145 R C 0.579 177.037 176.300 0.263 0.000 0.951 145 R CA -0.115 56.133 56.100 0.247 0.000 1.136 145 R CB -0.429 29.960 30.300 0.148 0.000 1.449 145 R HN 0.281 nan 8.270 nan 0.000 0.531 146 N N -0.196 118.683 118.700 0.299 0.000 2.353 146 N HA -0.007 4.734 4.740 0.002 0.000 0.185 146 N C -0.527 175.038 175.510 0.092 0.000 1.098 146 N CA -0.014 53.146 53.050 0.182 0.000 0.872 146 N CB 0.408 38.854 38.487 -0.067 0.000 0.970 146 N HN -0.024 nan 8.380 nan 0.000 0.467 147 W N 1.283 122.623 121.300 0.068 0.000 2.184 147 W HA 0.164 4.826 4.660 0.003 0.000 0.338 147 W C 0.625 177.161 176.519 0.028 0.000 1.257 147 W CA -0.588 56.723 57.345 -0.056 0.000 1.243 147 W CB 0.199 29.627 29.460 -0.053 0.000 1.122 147 W HN -0.063 nan 8.180 nan 0.000 0.585 148 D N 1.923 122.414 120.400 0.152 0.000 2.767 148 D HA 0.329 4.970 4.640 0.002 0.000 0.231 148 D C -0.724 175.725 176.300 0.248 0.000 1.105 148 D CA 0.228 54.323 54.000 0.158 0.000 1.024 148 D CB -0.613 40.250 40.800 0.105 0.000 1.123 148 D HN 0.348 nan 8.370 nan 0.000 0.470 149 A N 0.782 123.685 122.820 0.138 0.000 2.745 149 A HA 0.583 4.904 4.320 0.002 0.000 0.301 149 A C 0.932 178.197 177.584 -0.532 0.000 1.188 149 A CA -0.298 51.651 52.037 -0.146 0.000 0.746 149 A CB 0.549 19.608 19.000 0.097 0.000 1.207 149 A HN 0.396 nan 8.150 nan 0.000 0.432 150 G N 1.025 109.398 108.800 -0.712 0.000 2.249 150 G HA2 -0.234 3.727 3.960 0.002 0.000 0.273 150 G HA3 -0.234 3.727 3.960 0.002 0.000 0.273 150 G C 0.077 174.872 174.900 -0.176 0.000 1.036 150 G CA 0.449 45.211 45.100 -0.563 0.000 0.824 150 G HN 1.631 nan 8.290 nan 0.000 0.504 151 F N 0.672 120.499 119.950 -0.204 0.000 2.608 151 F HA 0.394 4.922 4.527 0.002 0.000 0.380 151 F C 1.541 177.205 175.800 -0.225 0.000 1.083 151 F CA 1.425 59.318 58.000 -0.179 0.000 1.266 151 F CB 0.591 39.497 39.000 -0.156 0.000 1.076 151 F HN 1.087 nan 8.300 nan 0.000 0.574 152 G N 3.278 111.386 108.800 -1.152 0.000 2.179 152 G HA2 -0.257 3.704 3.960 0.002 0.000 0.260 152 G HA3 -0.257 3.704 3.960 0.002 0.000 0.260 152 G C 0.409 175.132 174.900 -0.295 0.000 0.977 152 G CA 0.186 44.758 45.100 -0.880 0.000 0.641 152 G HN 0.590 nan 8.290 nan 0.000 0.533 153 K N 0.465 120.750 120.400 -0.192 0.000 2.179 153 K HA 0.760 5.081 4.320 0.002 0.000 0.238 153 K C 0.999 177.586 176.600 -0.023 0.000 1.033 153 K CA -0.000 56.252 56.287 -0.058 0.000 0.926 153 K CB 0.278 32.776 32.500 -0.002 0.000 1.151 153 K HN 0.771 nan 8.250 nan 0.000 0.492 154 A N -0.293 122.532 122.820 0.009 0.000 2.565 154 A HA 0.370 4.691 4.320 0.002 0.000 0.237 154 A C 1.000 178.596 177.584 0.021 0.000 1.053 154 A CA 1.195 53.239 52.037 0.012 0.000 0.755 154 A CB -0.799 18.210 19.000 0.016 0.000 0.980 154 A HN 0.852 nan 8.150 nan 0.000 0.506 155 G N -0.206 108.593 108.800 -0.002 0.000 2.148 155 G HA2 0.430 4.391 3.960 0.002 0.000 0.157 155 G HA3 0.430 4.391 3.960 0.002 0.000 0.157 155 G C 0.063 174.956 174.900 -0.012 0.000 1.012 155 G CA 0.366 45.462 45.100 -0.008 0.000 0.677 155 G HN 2.571 nan 8.290 nan 0.000 0.506 156 A N -1.283 121.531 122.820 -0.010 0.000 2.597 156 A HA 0.940 5.261 4.320 0.002 0.000 0.292 156 A C -0.376 177.204 177.584 -0.006 0.000 1.057 156 A CA 0.566 52.606 52.037 0.004 0.000 0.674 156 A CB 1.011 20.045 19.000 0.056 0.000 1.278 156 A HN 1.777 nan 8.150 nan 0.000 0.416 157 S N -0.427 115.224 115.700 -0.082 0.000 2.578 157 S HA 0.601 5.072 4.470 0.002 0.000 0.301 157 S C 1.019 175.416 174.600 -0.338 0.000 1.091 157 S CA 0.310 58.437 58.200 -0.122 0.000 1.032 157 S CB 1.335 64.489 63.200 -0.076 0.000 1.064 157 S HN 1.807 nan 8.310 nan 0.000 0.508 158 S N 1.912 117.493 115.700 -0.199 0.000 2.575 158 S HA 0.156 4.627 4.470 0.002 0.000 0.215 158 S C 0.685 175.294 174.600 0.015 0.000 0.966 158 S CA -0.082 58.028 58.200 -0.151 0.000 0.911 158 S CB -0.140 63.090 63.200 0.049 0.000 0.780 158 S HN 0.654 nan 8.310 nan 0.000 0.514 159 S N 2.626 118.285 115.700 -0.069 0.000 2.465 159 S HA 0.392 4.863 4.470 0.002 0.000 0.279 159 S C -1.927 172.383 174.600 -0.484 0.000 1.201 159 S CA -1.455 56.629 58.200 -0.193 0.000 1.053 159 S CB 1.003 64.125 63.200 -0.130 0.000 0.953 159 S HN 0.012 nan 8.310 nan 0.000 0.488 160 P HA -0.003 nan 4.420 nan 0.000 0.221 160 P C 0.795 177.763 177.300 -0.554 0.000 1.145 160 P CA 0.842 63.170 63.100 -1.286 0.000 0.795 160 P CB 0.025 31.236 31.700 -0.816 0.000 0.775 161 c N -2.107 116.304 118.600 -0.315 0.000 2.539 161 c HA 0.167 4.738 4.570 0.002 0.000 0.268 161 c C 1.549 175.563 174.090 -0.127 0.000 1.395 161 c CA -0.059 56.173 56.329 -0.162 0.000 1.757 161 c CB -1.438 41.006 42.510 -0.110 0.000 1.851 161 c HN 0.214 nan 8.230 nan 0.000 0.545 162 S N 0.898 116.514 115.700 -0.139 0.000 2.585 162 S HA 0.060 4.531 4.470 0.002 0.000 0.273 162 S C 1.189 175.736 174.600 -0.089 0.000 1.339 162 S CA -0.058 58.086 58.200 -0.094 0.000 1.028 162 S CB 0.524 63.680 63.200 -0.073 0.000 0.906 162 S HN 0.406 nan 8.310 nan 0.000 0.528 163 E N 1.727 121.859 120.200 -0.113 0.000 2.347 163 E HA -0.044 4.307 4.350 0.002 0.000 0.196 163 E C 1.298 177.828 176.600 -0.117 0.000 1.008 163 E CA 1.038 57.339 56.400 -0.165 0.000 0.852 163 E CB -0.195 29.394 29.700 -0.184 0.000 0.783 163 E HN 0.813 nan 8.360 nan 0.000 0.505 164 T N -1.867 112.648 114.554 -0.066 0.000 3.269 164 T HA 0.078 4.429 4.350 0.002 0.000 0.269 164 T C 0.109 174.807 174.700 -0.003 0.000 0.993 164 T CA -0.711 61.371 62.100 -0.031 0.000 0.909 164 T CB -0.729 68.107 68.868 -0.053 0.000 1.115 164 T HN -0.080 nan 8.240 nan 0.000 0.543 165 Y N 4.168 124.383 120.300 -0.142 0.000 2.620 165 Y HA 0.194 4.745 4.550 0.001 0.000 0.330 165 Y C 1.256 177.078 175.900 -0.131 0.000 1.186 165 Y CA -0.842 57.132 58.100 -0.210 0.000 1.467 165 Y CB 0.519 38.879 38.460 -0.168 0.000 1.262 165 Y HN 0.522 nan 8.280 nan 0.000 0.550 166 H N 3.462 122.270 119.070 -0.437 0.000 2.539 166 H HA 0.453 5.010 4.556 0.001 0.000 0.267 166 H C 0.941 175.962 175.328 -0.511 0.000 0.982 166 H CA -0.436 55.353 56.048 -0.432 0.000 1.146 166 H CB -0.417 29.036 29.762 -0.515 0.000 1.382 166 H HN 0.907 nan 8.280 nan 0.000 0.577 167 G N 0.194 108.337 108.800 -1.096 0.000 2.712 167 G HA2 -0.298 3.663 3.960 0.002 0.000 0.683 167 G HA3 -0.298 3.663 3.960 0.002 0.000 0.683 167 G C 0.408 175.238 174.900 -0.117 0.000 1.320 167 G CA -0.117 44.574 45.100 -0.682 0.000 0.847 167 G HN 0.397 nan 8.290 nan 0.000 0.553 168 K N -0.789 119.581 120.400 -0.051 0.000 2.031 168 K HA 0.188 4.509 4.320 0.002 0.000 0.205 168 K C 0.977 177.718 176.600 0.234 0.000 1.049 168 K CA 2.309 58.684 56.287 0.147 0.000 0.939 168 K CB -0.187 32.394 32.500 0.134 0.000 0.717 168 K HN 0.925 nan 8.250 nan 0.000 0.438 169 Y N -3.684 116.615 120.300 -0.002 0.000 2.625 169 Y HA 0.650 5.201 4.550 0.001 0.000 0.338 169 Y C -0.933 174.436 175.900 -0.885 0.000 1.123 169 Y CA -1.997 55.841 58.100 -0.437 0.000 1.046 169 Y CB 0.639 38.924 38.460 -0.292 0.000 1.299 169 Y HN -0.112 nan 8.280 nan 0.000 0.464 170 A N 2.363 124.282 122.820 -1.502 0.000 2.565 170 A HA 0.251 4.572 4.320 0.002 0.000 0.237 170 A C 0.490 177.803 177.584 -0.453 0.000 1.053 170 A CA 0.565 51.978 52.037 -1.041 0.000 0.755 170 A CB -0.748 17.780 19.000 -0.787 0.000 0.980 170 A HN 1.013 nan 8.150 nan 0.000 0.506 171 N N 0.365 118.802 118.700 -0.438 0.000 2.782 171 N HA -0.221 4.520 4.740 0.002 0.000 0.251 171 N C 1.133 176.451 175.510 -0.319 0.000 1.101 171 N CA 1.508 54.318 53.050 -0.400 0.000 0.764 171 N CB -1.903 36.386 38.487 -0.330 0.000 1.122 171 N HN 1.095 nan 8.380 nan 0.000 0.561 172 S N -1.237 114.159 115.700 -0.507 0.000 2.423 172 S HA -0.096 4.375 4.470 0.002 0.000 0.231 172 S C 0.599 175.019 174.600 -0.301 0.000 1.014 172 S CA 0.596 58.403 58.200 -0.655 0.000 0.965 172 S CB 0.208 62.754 63.200 -1.092 0.000 0.785 172 S HN 0.219 nan 8.310 nan 0.000 0.495 173 E N 1.569 121.613 120.200 -0.260 0.000 2.259 173 E HA 0.201 4.552 4.350 0.002 0.000 0.281 173 E C 1.014 177.538 176.600 -0.126 0.000 1.037 173 E CA -0.129 56.181 56.400 -0.151 0.000 0.854 173 E CB 1.607 31.226 29.700 -0.135 0.000 1.051 173 E HN 0.108 nan 8.360 nan 0.000 0.409 174 V N 3.808 123.702 119.914 -0.034 0.000 2.469 174 V HA -0.309 3.812 4.120 0.002 0.000 0.251 174 V C 1.332 177.402 176.094 -0.041 0.000 1.064 174 V CA 2.130 64.418 62.300 -0.021 0.000 1.066 174 V CB -0.031 31.815 31.823 0.038 0.000 0.667 174 V HN 0.553 nan 8.190 nan 0.000 0.461 175 E N -0.331 119.857 120.200 -0.021 0.000 2.204 175 E HA -0.116 4.235 4.350 0.002 0.000 0.194 175 E C 1.993 178.542 176.600 -0.084 0.000 0.989 175 E CA 1.414 57.814 56.400 -0.001 0.000 0.824 175 E CB -0.193 29.542 29.700 0.059 0.000 0.756 175 E HN 0.573 nan 8.360 nan 0.000 0.477 176 V N 0.376 120.147 119.914 -0.238 0.000 2.426 176 V HA -0.119 4.002 4.120 0.002 0.000 0.242 176 V C 2.092 177.842 176.094 -0.574 0.000 1.036 176 V CA 1.181 63.140 62.300 -0.568 0.000 1.044 176 V CB -0.261 31.077 31.823 -0.809 0.000 0.688 176 V HN 0.087 nan 8.190 nan 0.000 0.462 177 K N 1.218 121.389 120.400 -0.382 0.000 2.063 177 K HA -0.151 4.170 4.320 0.002 0.000 0.208 177 K C 2.242 178.734 176.600 -0.180 0.000 1.048 177 K CA 2.037 58.155 56.287 -0.282 0.000 0.928 177 K CB -0.749 31.652 32.500 -0.164 0.000 0.713 177 K HN 0.414 nan 8.250 nan 0.000 0.442 178 S N 0.211 115.847 115.700 -0.107 0.000 2.400 178 S HA -0.084 4.387 4.470 0.002 0.000 0.232 178 S C 1.874 176.482 174.600 0.014 0.000 1.025 178 S CA 1.425 59.616 58.200 -0.014 0.000 0.993 178 S CB -0.301 62.908 63.200 0.015 0.000 0.808 178 S HN 0.288 nan 8.310 nan 0.000 0.478 179 I N 0.513 121.043 120.570 -0.066 0.000 2.339 179 I HA -0.070 4.101 4.170 0.002 0.000 0.245 179 I C 2.160 178.210 176.117 -0.113 0.000 1.096 179 I CA 0.565 61.815 61.300 -0.084 0.000 1.408 179 I CB -0.457 37.552 38.000 0.015 0.000 1.092 179 I HN 0.112 nan 8.210 nan 0.000 0.423 180 V N 1.173 120.929 119.914 -0.265 0.000 2.282 180 V HA -0.333 3.788 4.120 0.002 0.000 0.249 180 V C 2.120 178.213 176.094 -0.001 0.000 1.057 180 V CA 2.170 64.292 62.300 -0.298 0.000 1.032 180 V CB -0.658 30.830 31.823 -0.559 0.000 0.645 180 V HN 0.401 nan 8.190 nan 0.000 0.447 181 D N -0.796 119.596 120.400 -0.014 0.000 2.097 181 D HA -0.171 4.470 4.640 0.002 0.000 0.195 181 D C 1.873 178.226 176.300 0.088 0.000 0.989 181 D CA 1.382 55.411 54.000 0.048 0.000 0.827 181 D CB -0.377 40.451 40.800 0.046 0.000 0.966 181 D HN 0.432 nan 8.370 nan 0.000 0.456 182 F N 1.332 121.280 119.950 -0.003 0.000 2.069 182 F HA -0.224 4.304 4.527 0.001 0.000 0.298 182 F C 2.255 178.080 175.800 0.041 0.000 1.113 182 F CA 1.176 59.194 58.000 0.032 0.000 1.214 182 F CB -0.344 38.667 39.000 0.018 0.000 0.978 182 F HN -0.206 nan 8.300 nan 0.000 0.474 183 V N 0.659 120.566 119.914 -0.013 0.000 2.407 183 V HA -0.293 3.828 4.120 0.002 0.000 0.248 183 V C 2.412 178.552 176.094 0.078 0.000 1.055 183 V CA 2.062 64.287 62.300 -0.125 0.000 1.049 183 V CB -0.672 31.011 31.823 -0.233 0.000 0.662 183 V HN 0.290 nan 8.190 nan 0.000 0.455 184 K N -0.294 120.182 120.400 0.127 0.000 2.025 184 K HA -0.162 4.159 4.320 0.002 0.000 0.207 184 K C 1.944 178.583 176.600 0.066 0.000 1.049 184 K CA 1.628 57.990 56.287 0.126 0.000 0.933 184 K CB -0.316 32.280 32.500 0.161 0.000 0.714 184 K HN 0.426 nan 8.250 nan 0.000 0.438 185 D N -0.142 120.266 120.400 0.013 0.000 2.144 185 D HA -0.176 4.465 4.640 0.002 0.000 0.199 185 D C 1.835 178.109 176.300 -0.044 0.000 0.984 185 D CA 1.008 54.991 54.000 -0.027 0.000 0.834 185 D CB -0.272 40.495 40.800 -0.055 0.000 0.955 185 D HN 0.271 nan 8.370 nan 0.000 0.465 186 H N 0.321 119.280 119.070 -0.186 0.000 2.270 186 H HA -0.111 4.446 4.556 0.001 0.000 0.299 186 H C 1.562 176.873 175.328 -0.028 0.000 1.077 186 H CA 2.279 58.234 56.048 -0.155 0.000 1.294 186 H CB -0.181 29.495 29.762 -0.143 0.000 1.371 186 H HN 0.263 nan 8.280 nan 0.000 0.491 187 G N 0.639 109.607 108.800 0.279 0.000 2.189 187 G HA2 -0.315 3.646 3.960 0.002 0.000 0.267 187 G HA3 -0.315 3.646 3.960 0.002 0.000 0.267 187 G C 0.632 175.664 174.900 0.220 0.000 0.975 187 G CA 0.805 46.019 45.100 0.191 0.000 0.644 187 G HN 0.562 nan 8.290 nan 0.000 0.537 188 N N -0.520 118.416 118.700 0.394 0.000 2.433 188 N HA 0.375 5.116 4.740 0.002 0.000 0.270 188 N C -0.414 175.171 175.510 0.126 0.000 1.354 188 N CA -0.585 52.600 53.050 0.225 0.000 0.889 188 N CB 0.032 38.604 38.487 0.141 0.000 1.285 188 N HN 0.172 nan 8.380 nan 0.000 0.503 189 F N 0.764 120.801 119.950 0.145 0.000 2.410 189 F HA 0.323 4.851 4.527 0.002 0.000 0.348 189 F C 1.705 177.615 175.800 0.184 0.000 1.106 189 F CA -0.039 58.047 58.000 0.143 0.000 1.163 189 F CB 1.514 40.597 39.000 0.140 0.000 1.129 189 F HN -0.098 nan 8.300 nan 0.000 0.516 190 K N 2.031 122.650 120.400 0.365 0.000 2.367 190 K HA 0.466 4.787 4.320 0.002 0.000 0.195 190 K C -0.148 176.741 176.600 0.482 0.000 1.060 190 K CA 0.103 56.602 56.287 0.355 0.000 1.022 190 K CB 0.783 33.450 32.500 0.278 0.000 0.894 190 K HN 0.560 nan 8.250 nan 0.000 0.540 191 A N 0.964 124.100 122.820 0.527 0.000 2.486 191 A HA 0.646 4.967 4.320 0.002 0.000 0.300 191 A C -1.950 176.035 177.584 0.668 0.000 1.048 191 A CA -0.523 51.867 52.037 0.588 0.000 0.696 191 A CB 1.020 20.324 19.000 0.507 0.000 1.278 191 A HN 0.136 nan 8.150 nan 0.000 0.405 192 F N 2.770 123.003 119.950 0.471 0.000 2.577 192 F HA 0.644 5.172 4.527 0.001 0.000 0.344 192 F C -1.791 174.303 175.800 0.490 0.000 1.145 192 F CA -0.850 57.438 58.000 0.480 0.000 0.996 192 F CB 1.372 40.554 39.000 0.303 0.000 1.248 192 F HN 0.343 nan 8.300 nan 0.000 0.447 193 L N 4.555 126.055 121.223 0.462 0.000 2.305 193 L HA 0.511 4.852 4.340 0.002 0.000 0.284 193 L C -0.174 176.917 176.870 0.368 0.000 1.013 193 L CA -0.579 54.558 54.840 0.495 0.000 0.819 193 L CB 1.520 43.862 42.059 0.472 0.000 1.227 193 L HN 0.529 nan 8.230 nan 0.000 0.417 194 S N 4.337 120.327 115.700 0.482 0.000 2.498 194 S HA 0.734 5.205 4.470 0.002 0.000 0.317 194 S C -0.498 174.402 174.600 0.501 0.000 1.090 194 S CA -0.617 57.844 58.200 0.435 0.000 1.089 194 S CB 0.439 63.940 63.200 0.502 0.000 0.997 194 S HN 0.329 nan 8.310 nan 0.000 0.470 195 I N 5.733 126.512 120.570 0.349 0.000 2.353 195 I HA 0.490 4.661 4.170 0.002 0.000 0.293 195 I C 0.652 176.917 176.117 0.247 0.000 0.992 195 I CA -0.298 61.205 61.300 0.337 0.000 1.268 195 I CB 0.673 38.768 38.000 0.158 0.000 1.387 195 I HN 0.703 nan 8.210 nan 0.000 0.478 196 H N 2.993 122.229 119.070 0.277 0.000 2.931 196 H HA 0.666 5.223 4.556 0.002 0.000 0.331 196 H C -0.647 174.863 175.328 0.303 0.000 1.273 196 H CA -0.654 55.563 56.048 0.283 0.000 1.171 196 H CB 2.589 32.520 29.762 0.282 0.000 1.898 196 H HN 0.640 nan 8.280 nan 0.000 0.562 197 S N 0.090 116.086 115.700 0.493 0.000 2.537 197 S HA 0.519 4.990 4.470 0.002 0.000 0.271 197 S C -1.571 173.302 174.600 0.454 0.000 1.148 197 S CA -0.876 57.588 58.200 0.440 0.000 0.868 197 S CB 1.750 65.219 63.200 0.450 0.000 1.115 197 S HN 0.643 nan 8.310 nan 0.000 0.461 198 Y N -0.838 119.560 120.300 0.163 0.000 2.693 198 Y HA 0.935 5.486 4.550 0.002 0.000 0.331 198 Y C 0.710 176.601 175.900 -0.016 0.000 1.092 198 Y CA -0.751 57.373 58.100 0.041 0.000 1.131 198 Y CB 1.262 39.665 38.460 -0.095 0.000 1.318 198 Y HN 0.763 nan 8.280 nan 0.000 0.510 199 S N -1.683 114.086 115.700 0.115 0.000 4.101 199 S HA -0.121 4.350 4.470 0.002 0.000 0.077 199 S C -0.605 173.910 174.600 -0.141 0.000 0.803 199 S CA 0.115 58.303 58.200 -0.019 0.000 1.218 199 S CB -0.819 62.291 63.200 -0.150 0.000 0.642 199 S HN 0.794 nan 8.310 nan 0.000 0.736 200 Q N 0.444 120.068 119.800 -0.294 0.000 2.440 200 Q HA -0.147 4.194 4.340 0.002 0.000 0.325 200 Q C -1.203 174.327 176.000 -0.785 0.000 1.454 200 Q CA 0.904 56.142 55.803 -0.942 0.000 0.828 200 Q CB -1.393 26.939 28.738 -0.677 0.000 1.104 200 Q HN 0.629 nan 8.270 nan 0.000 0.358 201 L N 0.731 121.730 121.223 -0.372 0.000 2.434 201 L HA 0.726 5.067 4.340 0.002 0.000 0.260 201 L C -0.956 176.062 176.870 0.246 0.000 0.983 201 L CA -1.178 53.674 54.840 0.020 0.000 0.820 201 L CB 1.615 43.644 42.059 -0.051 0.000 1.361 201 L HN 0.154 nan 8.230 nan 0.000 0.410 202 L N 3.651 125.003 121.223 0.215 0.000 2.342 202 L HA 0.651 4.992 4.340 0.002 0.000 0.276 202 L C -1.276 175.636 176.870 0.070 0.000 0.997 202 L CA -0.072 54.763 54.840 -0.008 0.000 0.838 202 L CB 1.249 43.213 42.059 -0.159 0.000 1.224 202 L HN 0.412 nan 8.230 nan 0.000 0.416 203 L N 5.449 126.700 121.223 0.047 0.000 2.342 203 L HA 0.665 5.006 4.340 0.002 0.000 0.271 203 L C -0.894 176.024 176.870 0.079 0.000 1.008 203 L CA -0.883 53.944 54.840 -0.022 0.000 0.818 203 L CB 1.688 43.689 42.059 -0.098 0.000 1.296 203 L HN 0.617 nan 8.230 nan 0.000 0.427 204 Y N 0.023 120.298 120.300 -0.042 0.000 2.633 204 Y HA 0.817 5.368 4.550 0.002 0.000 0.339 204 Y C -2.904 172.821 175.900 -0.292 0.000 1.045 204 Y CA -3.738 54.204 58.100 -0.263 0.000 1.098 204 Y CB 0.164 38.389 38.460 -0.391 0.000 1.296 204 Y HN 0.273 nan 8.280 nan 0.000 0.494 205 P HA 0.083 nan 4.420 nan 0.000 0.270 205 P C -1.367 175.696 177.300 -0.395 0.000 1.223 205 P CA 0.430 63.296 63.100 -0.390 0.000 0.785 205 P CB 0.309 31.518 31.700 -0.819 0.000 0.923 206 Y N -0.708 119.471 120.300 -0.203 0.000 2.534 206 Y HA 0.536 5.087 4.550 0.002 0.000 0.329 206 Y C 1.745 177.541 175.900 -0.174 0.000 1.154 206 Y CA -0.001 57.969 58.100 -0.217 0.000 1.192 206 Y CB 0.887 39.109 38.460 -0.395 0.000 1.275 206 Y HN 0.425 nan 8.280 nan 0.000 0.491 207 G N -0.479 108.394 108.800 0.122 0.000 2.724 207 G HA2 -0.128 3.833 3.960 0.002 0.000 0.205 207 G HA3 -0.128 3.833 3.960 0.002 0.000 0.205 207 G C 1.015 175.978 174.900 0.105 0.000 1.112 207 G CA 0.301 45.457 45.100 0.094 0.000 0.793 207 G HN 0.757 nan 8.290 nan 0.000 0.526 208 Y N 0.461 120.799 120.300 0.064 0.000 2.475 208 Y HA 0.426 4.977 4.550 0.002 0.000 0.289 208 Y C 0.797 176.683 175.900 -0.024 0.000 1.121 208 Y CA 0.504 58.609 58.100 0.010 0.000 1.257 208 Y CB -0.215 38.238 38.460 -0.012 0.000 1.026 208 Y HN 0.037 nan 8.280 nan 0.000 0.555 209 T N -0.222 114.011 114.554 -0.535 0.000 2.896 209 T HA 0.295 4.647 4.350 0.002 0.000 0.297 209 T C 0.745 175.324 174.700 -0.201 0.000 1.108 209 T CA -0.066 61.812 62.100 -0.370 0.000 1.004 209 T CB 1.531 70.051 68.868 -0.580 0.000 1.159 209 T HN 0.276 nan 8.240 nan 0.000 0.499 210 T N 0.666 115.157 114.554 -0.104 0.000 3.113 210 T HA 0.151 4.502 4.350 0.002 0.000 0.256 210 T C 0.681 175.365 174.700 -0.028 0.000 1.131 210 T CA 0.028 62.097 62.100 -0.052 0.000 1.074 210 T CB -0.014 68.834 68.868 -0.033 0.000 0.944 210 T HN 0.484 nan 8.240 nan 0.000 0.516 211 Q N 2.322 122.101 119.800 -0.035 0.000 2.330 211 Q HA 0.285 4.626 4.340 0.002 0.000 0.279 211 Q C -0.134 175.921 176.000 0.091 0.000 1.024 211 Q CA 0.253 56.068 55.803 0.020 0.000 0.900 211 Q CB 0.997 29.740 28.738 0.009 0.000 1.221 211 Q HN 0.347 nan 8.270 nan 0.000 0.396 212 S N 2.382 118.115 115.700 0.055 0.000 2.565 212 S HA 0.346 4.817 4.470 0.002 0.000 0.274 212 S C 0.678 175.285 174.600 0.012 0.000 1.309 212 S CA -0.701 57.513 58.200 0.022 0.000 1.043 212 S CB 0.316 63.519 63.200 0.005 0.000 0.939 212 S HN 0.508 nan 8.310 nan 0.000 0.504 213 I N 1.242 121.725 120.570 -0.144 0.000 2.696 213 I HA 0.283 4.454 4.170 0.002 0.000 0.284 213 I C -1.472 174.597 176.117 -0.080 0.000 1.129 213 I CA -1.891 59.277 61.300 -0.220 0.000 1.410 213 I CB 0.401 37.960 38.000 -0.734 0.000 1.399 213 I HN 0.388 nan 8.210 nan 0.000 0.579 214 P HA -0.161 nan 4.420 nan 0.000 0.219 214 P C 0.460 177.746 177.300 -0.023 0.000 1.146 214 P CA 1.334 64.443 63.100 0.015 0.000 0.808 214 P CB 0.027 31.753 31.700 0.043 0.000 0.779 215 D N -0.213 120.166 120.400 -0.035 0.000 2.352 215 D HA -0.005 4.636 4.640 0.002 0.000 0.236 215 D C 1.768 177.949 176.300 -0.199 0.000 1.148 215 D CA -0.023 53.919 54.000 -0.095 0.000 0.844 215 D CB 0.041 40.794 40.800 -0.078 0.000 0.933 215 D HN 0.219 nan 8.370 nan 0.000 0.507 216 K N 0.807 121.090 120.400 -0.195 0.000 2.034 216 K HA -0.160 4.161 4.320 0.002 0.000 0.214 216 K C 1.464 177.926 176.600 -0.231 0.000 1.051 216 K CA 1.308 57.450 56.287 -0.241 0.000 0.931 216 K CB -0.030 32.405 32.500 -0.108 0.000 0.715 216 K HN 0.016 nan 8.250 nan 0.000 0.446 217 T N 0.927 115.410 114.554 -0.119 0.000 2.788 217 T HA -0.148 4.203 4.350 0.002 0.000 0.268 217 T C 1.746 176.396 174.700 -0.084 0.000 1.044 217 T CA 1.506 63.562 62.100 -0.074 0.000 1.139 217 T CB -0.094 68.754 68.868 -0.033 0.000 0.867 217 T HN 0.429 nan 8.240 nan 0.000 0.454 218 E N 0.616 120.758 120.200 -0.096 0.000 2.028 218 E HA -0.038 4.313 4.350 0.002 0.000 0.190 218 E C 2.191 178.739 176.600 -0.087 0.000 0.984 218 E CA 0.660 57.026 56.400 -0.058 0.000 0.800 218 E CB -0.114 29.569 29.700 -0.027 0.000 0.758 218 E HN 0.400 nan 8.360 nan 0.000 0.448 219 L N 0.926 122.020 121.223 -0.215 0.000 2.083 219 L HA -0.187 4.154 4.340 0.002 0.000 0.209 219 L C 2.419 179.137 176.870 -0.254 0.000 1.083 219 L CA 1.249 55.945 54.840 -0.240 0.000 0.752 219 L CB -0.579 41.083 42.059 -0.662 0.000 0.899 219 L HN 0.236 nan 8.230 nan 0.000 0.433 220 N N -0.174 118.307 118.700 -0.365 0.000 2.244 220 N HA -0.196 4.545 4.740 0.002 0.000 0.183 220 N C 1.929 177.446 175.510 0.012 0.000 1.016 220 N CA 1.089 54.112 53.050 -0.045 0.000 0.866 220 N CB 0.123 38.648 38.487 0.064 0.000 0.980 220 N HN 0.310 nan 8.380 nan 0.000 0.430 221 Q N -0.608 119.162 119.800 -0.051 0.000 2.083 221 Q HA -0.043 4.298 4.340 0.002 0.000 0.198 221 Q C 1.989 177.884 176.000 -0.174 0.000 0.969 221 Q CA 1.193 56.953 55.803 -0.072 0.000 0.838 221 Q CB 0.109 28.823 28.738 -0.040 0.000 0.900 221 Q HN 0.248 nan 8.270 nan 0.000 0.436 222 V N 1.079 120.868 119.914 -0.209 0.000 2.343 222 V HA -0.274 3.847 4.120 0.002 0.000 0.247 222 V C 2.278 178.147 176.094 -0.375 0.000 1.051 222 V CA 1.856 63.913 62.300 -0.405 0.000 1.036 222 V CB -0.942 30.742 31.823 -0.232 0.000 0.654 222 V HN 0.373 nan 8.190 nan 0.000 0.451 223 A N -0.252 122.415 122.820 -0.254 0.000 1.902 223 A HA -0.252 4.069 4.320 0.002 0.000 0.217 223 A C 2.359 179.564 177.584 -0.631 0.000 1.181 223 A CA 2.110 53.944 52.037 -0.338 0.000 0.623 223 A CB -0.467 18.562 19.000 0.049 0.000 0.818 223 A HN 0.526 nan 8.150 nan 0.000 0.443 224 K N -0.137 119.838 120.400 -0.708 0.000 2.057 224 K HA -0.115 4.206 4.320 0.002 0.000 0.207 224 K C 2.183 178.558 176.600 -0.374 0.000 1.049 224 K CA 1.626 57.470 56.287 -0.738 0.000 0.931 224 K CB -0.198 32.092 32.500 -0.350 0.000 0.714 224 K HN 0.422 nan 8.250 nan 0.000 0.440 225 S N 0.631 116.168 115.700 -0.272 0.000 2.368 225 S HA -0.140 4.331 4.470 0.002 0.000 0.225 225 S C 2.033 176.526 174.600 -0.178 0.000 1.030 225 S CA 1.225 59.325 58.200 -0.167 0.000 0.999 225 S CB -0.264 62.873 63.200 -0.105 0.000 0.844 225 S HN 0.531 nan 8.310 nan 0.000 0.459 226 A N 1.428 124.102 122.820 -0.244 0.000 1.930 226 A HA -0.055 4.266 4.320 0.002 0.000 0.217 226 A C 2.428 179.896 177.584 -0.193 0.000 1.175 226 A CA 1.682 53.593 52.037 -0.209 0.000 0.627 226 A CB -0.951 17.894 19.000 -0.259 0.000 0.815 226 A HN 0.537 nan 8.150 nan 0.000 0.443 227 V N -2.619 117.153 119.914 -0.237 0.000 2.548 227 V HA 0.045 4.166 4.120 0.002 0.000 0.249 227 V C 2.465 178.497 176.094 -0.103 0.000 1.055 227 V CA 1.564 63.760 62.300 -0.174 0.000 1.065 227 V CB -1.363 30.408 31.823 -0.086 0.000 0.681 227 V HN 0.475 nan 8.190 nan 0.000 0.462 228 A N 1.067 123.823 122.820 -0.107 0.000 1.858 228 A HA 0.075 4.396 4.320 0.002 0.000 0.216 228 A C 2.531 180.074 177.584 -0.068 0.000 1.190 228 A CA 2.434 54.433 52.037 -0.063 0.000 0.617 228 A CB -1.199 17.764 19.000 -0.062 0.000 0.827 228 A HN 0.926 nan 8.150 nan 0.000 0.443 229 A N -0.313 122.451 122.820 -0.093 0.000 1.908 229 A HA -0.100 4.221 4.320 0.002 0.000 0.218 229 A C 2.250 179.771 177.584 -0.105 0.000 1.181 229 A CA 1.614 53.590 52.037 -0.101 0.000 0.627 229 A CB -0.695 18.231 19.000 -0.123 0.000 0.818 229 A HN 0.712 nan 8.150 nan 0.000 0.445 230 L N -0.545 120.610 121.223 -0.113 0.000 2.046 230 L HA -0.174 4.167 4.340 0.002 0.000 0.208 230 L C 2.492 179.325 176.870 -0.063 0.000 1.077 230 L CA 2.340 57.115 54.840 -0.108 0.000 0.747 230 L CB -0.287 41.664 42.059 -0.181 0.000 0.896 230 L HN 0.477 nan 8.230 nan 0.000 0.432 231 K N -0.196 120.182 120.400 -0.036 0.000 2.097 231 K HA -0.190 4.131 4.320 0.002 0.000 0.205 231 K C 2.253 178.849 176.600 -0.007 0.000 1.050 231 K CA 1.441 57.740 56.287 0.020 0.000 0.938 231 K CB -0.154 32.370 32.500 0.041 0.000 0.718 231 K HN 0.576 nan 8.250 nan 0.000 0.442 232 S N 1.088 116.762 115.700 -0.042 0.000 2.392 232 S HA -0.220 4.251 4.470 0.002 0.000 0.232 232 S C 1.942 176.486 174.600 -0.095 0.000 1.041 232 S CA 1.344 59.510 58.200 -0.056 0.000 1.026 232 S CB -0.496 62.663 63.200 -0.069 0.000 0.845 232 S HN 0.315 nan 8.310 nan 0.000 0.465 233 L N -0.067 121.052 121.223 -0.173 0.000 1.988 233 L HA 0.153 4.494 4.340 0.002 0.000 0.207 233 L C 1.543 178.162 176.870 -0.418 0.000 1.071 233 L CA 1.791 56.396 54.840 -0.391 0.000 0.744 233 L CB -0.740 40.962 42.059 -0.595 0.000 0.893 233 L HN 0.454 nan 8.230 nan 0.000 0.433 234 Y N -1.151 119.167 120.300 0.030 0.000 2.641 234 Y HA 0.479 5.030 4.550 0.002 0.000 0.248 234 Y C 1.499 177.425 175.900 0.043 0.000 1.170 234 Y CA -0.301 57.819 58.100 0.034 0.000 1.201 234 Y CB 0.064 38.544 38.460 0.034 0.000 1.232 234 Y HN 0.221 nan 8.280 nan 0.000 0.537 235 G N 0.402 109.292 108.800 0.151 0.000 2.148 235 G HA2 -0.301 3.660 3.960 0.002 0.000 0.254 235 G HA3 -0.301 3.660 3.960 0.002 0.000 0.254 235 G C 0.257 175.244 174.900 0.144 0.000 0.981 235 G CA 0.473 45.647 45.100 0.122 0.000 0.670 235 G HN 0.257 nan 8.290 nan 0.000 0.528 236 T N 1.220 115.887 114.554 0.188 0.000 2.829 236 T HA 0.417 4.768 4.350 0.002 0.000 0.293 236 T C 0.590 175.445 174.700 0.258 0.000 0.970 236 T CA 1.010 63.246 62.100 0.227 0.000 1.168 236 T CB 1.417 70.460 68.868 0.293 0.000 0.911 236 T HN 0.468 nan 8.240 nan 0.000 0.535 237 S N 2.812 118.651 115.700 0.232 0.000 2.499 237 S HA 0.531 5.002 4.470 0.002 0.000 0.279 237 S C -1.173 173.615 174.600 0.314 0.000 1.219 237 S CA -0.628 57.714 58.200 0.236 0.000 1.062 237 S CB 0.117 63.401 63.200 0.139 0.000 0.978 237 S HN 0.525 nan 8.310 nan 0.000 0.489 238 Y N 2.648 123.014 120.300 0.109 0.000 2.485 238 Y HA 0.496 5.047 4.550 0.002 0.000 0.345 238 Y C 0.425 176.409 175.900 0.141 0.000 0.998 238 Y CA -0.885 57.288 58.100 0.122 0.000 1.059 238 Y CB 1.614 40.156 38.460 0.137 0.000 1.234 238 Y HN 0.510 nan 8.280 nan 0.000 0.461 239 K N 2.515 123.038 120.400 0.206 0.000 2.156 239 K HA 0.502 4.823 4.320 0.002 0.000 0.250 239 K C -1.623 175.085 176.600 0.181 0.000 0.955 239 K CA -0.873 55.480 56.287 0.110 0.000 0.855 239 K CB 2.020 34.501 32.500 -0.032 0.000 1.101 239 K HN 0.638 nan 8.250 nan 0.000 0.434 240 Y N -2.262 118.053 120.300 0.026 0.000 2.588 240 Y HA 0.774 5.325 4.550 0.002 0.000 0.343 240 Y C -0.200 175.668 175.900 -0.053 0.000 1.065 240 Y CA -0.964 57.141 58.100 0.008 0.000 1.038 240 Y CB 1.907 40.409 38.460 0.070 0.000 1.297 240 Y HN 0.751 nan 8.280 nan 0.000 0.467 241 G N 0.320 109.047 108.800 -0.122 0.000 2.343 241 G HA2 0.419 4.380 3.960 0.002 0.000 0.289 241 G HA3 0.419 4.380 3.960 0.002 0.000 0.289 241 G C -1.391 172.872 174.900 -1.061 0.000 1.295 241 G CA -0.581 44.248 45.100 -0.451 0.000 0.869 241 G HN 1.270 nan 8.290 nan 0.000 0.522 242 S N -0.721 114.377 115.700 -1.004 0.000 2.585 242 S HA 0.444 4.915 4.470 0.002 0.000 0.273 242 S C 1.638 175.981 174.600 -0.428 0.000 1.339 242 S CA -0.013 57.701 58.200 -0.810 0.000 1.028 242 S CB 1.079 64.047 63.200 -0.387 0.000 0.906 242 S HN 0.652 nan 8.310 nan 0.000 0.528 243 I N 1.308 121.698 120.570 -0.300 0.000 2.163 243 I HA -0.193 3.978 4.170 0.002 0.000 0.243 243 I C 2.391 178.413 176.117 -0.159 0.000 1.085 243 I CA 1.566 62.748 61.300 -0.196 0.000 1.347 243 I CB -0.370 37.570 38.000 -0.100 0.000 1.044 243 I HN 0.723 nan 8.210 nan 0.000 0.408 244 I N 0.594 121.100 120.570 -0.107 0.000 2.286 244 I HA -0.316 3.855 4.170 0.002 0.000 0.248 244 I C 2.567 178.635 176.117 -0.082 0.000 1.115 244 I CA 2.023 63.288 61.300 -0.059 0.000 1.392 244 I CB -0.045 37.932 38.000 -0.037 0.000 1.065 244 I HN 0.409 nan 8.210 nan 0.000 0.418 245 T N -4.401 110.080 114.554 -0.122 0.000 3.057 245 T HA 0.031 4.382 4.350 0.002 0.000 0.254 245 T C 1.506 176.118 174.700 -0.146 0.000 1.094 245 T CA 1.045 63.075 62.100 -0.117 0.000 1.088 245 T CB -0.215 68.584 68.868 -0.116 0.000 0.934 245 T HN 0.216 nan 8.240 nan 0.000 0.497 246 T N 1.546 115.984 114.554 -0.193 0.000 3.039 246 T HA 0.382 4.733 4.350 0.002 0.000 0.250 246 T C 1.619 176.177 174.700 -0.236 0.000 1.052 246 T CA 0.610 62.586 62.100 -0.206 0.000 1.125 246 T CB -0.017 68.716 68.868 -0.226 0.000 0.908 246 T HN 0.516 nan 8.240 nan 0.000 0.473 247 I N -1.266 119.113 120.570 -0.319 0.000 3.818 247 I HA 0.398 4.569 4.170 0.002 0.000 0.242 247 I C -0.200 175.618 176.117 -0.499 0.000 1.111 247 I CA -0.639 60.328 61.300 -0.555 0.000 1.576 247 I CB 0.483 37.916 38.000 -0.946 0.000 1.572 247 I HN 0.142 nan 8.210 nan 0.000 0.450 248 Y N -0.072 120.199 120.300 -0.049 0.000 2.810 248 Y HA 0.378 4.929 4.550 0.002 0.000 0.355 248 Y C -0.749 175.136 175.900 -0.025 0.000 1.211 248 Y CA -2.098 55.981 58.100 -0.035 0.000 1.112 248 Y CB 0.008 38.451 38.460 -0.028 0.000 1.383 248 Y HN 0.156 nan 8.280 nan 0.000 0.458 249 Q N 1.542 121.500 119.800 0.264 0.000 2.311 249 Q HA 0.602 4.943 4.340 0.002 0.000 0.272 249 Q C -0.974 175.151 176.000 0.208 0.000 1.012 249 Q CA 0.419 56.322 55.803 0.166 0.000 0.891 249 Q CB 0.519 29.309 28.738 0.086 0.000 1.201 249 Q HN 0.971 nan 8.270 nan 0.000 0.391 250 A N 3.354 126.293 122.820 0.199 0.000 2.408 250 A HA 0.535 4.856 4.320 0.002 0.000 0.295 250 A C -0.886 176.805 177.584 0.179 0.000 1.040 250 A CA -0.574 51.574 52.037 0.184 0.000 0.707 250 A CB 1.559 20.717 19.000 0.264 0.000 1.235 250 A HN 0.789 nan 8.150 nan 0.000 0.418 251 S N 1.130 116.912 115.700 0.136 0.000 2.608 251 S HA 0.713 5.184 4.470 0.002 0.000 0.291 251 S C 0.853 175.523 174.600 0.116 0.000 1.146 251 S CA 0.141 58.421 58.200 0.133 0.000 1.043 251 S CB 1.390 64.617 63.200 0.044 0.000 1.037 251 S HN 2.614 nan 8.310 nan 0.000 0.520 252 G N 0.609 109.483 108.800 0.123 0.000 2.198 252 G HA2 -0.036 3.925 3.960 0.002 0.000 0.257 252 G HA3 -0.036 3.925 3.960 0.002 0.000 0.257 252 G C 0.423 175.513 174.900 0.317 0.000 1.042 252 G CA -0.160 45.078 45.100 0.229 0.000 0.791 252 G HN 1.336 nan 8.290 nan 0.000 0.502 253 G N -0.551 108.375 108.800 0.211 0.000 2.448 253 G HA2 0.636 4.597 3.960 0.002 0.000 0.285 253 G HA3 0.636 4.597 3.960 0.002 0.000 0.285 253 G C 1.195 175.975 174.900 -0.201 0.000 1.176 253 G CA 0.764 45.911 45.100 0.078 0.000 0.852 253 G HN 1.224 nan 8.290 nan 0.000 0.530 254 S N 1.330 116.612 115.700 -0.697 0.000 2.368 254 S HA -0.208 4.263 4.470 0.002 0.000 0.225 254 S C 2.354 176.621 174.600 -0.555 0.000 1.030 254 S CA 1.473 58.897 58.200 -1.293 0.000 0.999 254 S CB -0.601 61.688 63.200 -1.518 0.000 0.844 254 S HN 0.876 nan 8.310 nan 0.000 0.459 255 I N -0.032 120.414 120.570 -0.206 0.000 2.614 255 I HA -0.049 4.122 4.170 0.002 0.000 0.258 255 I C 1.445 177.557 176.117 -0.008 0.000 1.189 255 I CA 1.611 62.859 61.300 -0.085 0.000 1.462 255 I CB -0.467 37.576 38.000 0.071 0.000 1.092 255 I HN -0.018 nan 8.210 nan 0.000 0.442 256 D N 0.820 121.282 120.400 0.103 0.000 2.123 256 D HA -0.179 4.462 4.640 0.002 0.000 0.200 256 D C 1.624 178.104 176.300 0.300 0.000 0.976 256 D CA 1.393 55.597 54.000 0.340 0.000 0.831 256 D CB -0.361 40.744 40.800 0.509 0.000 0.974 256 D HN 0.680 nan 8.370 nan 0.000 0.469 257 W N 1.931 123.232 121.300 0.002 0.000 2.381 257 W HA -0.195 4.466 4.660 0.002 0.000 0.301 257 W C 2.535 178.985 176.519 -0.115 0.000 1.205 257 W CA 2.547 59.885 57.345 -0.011 0.000 1.285 257 W CB -0.356 29.145 29.460 0.069 0.000 1.133 257 W HN -0.007 nan 8.180 nan 0.000 0.521 258 S N -0.939 114.518 115.700 -0.405 0.000 2.382 258 S HA -0.321 4.150 4.470 0.002 0.000 0.228 258 S C 1.879 176.212 174.600 -0.445 0.000 1.027 258 S CA 1.324 59.077 58.200 -0.744 0.000 0.991 258 S CB -1.495 61.111 63.200 -0.991 0.000 0.823 258 S HN 0.481 nan 8.310 nan 0.000 0.469 259 Y N 3.252 123.363 120.300 -0.315 0.000 2.242 259 Y HA 0.003 4.554 4.550 0.002 0.000 0.291 259 Y C 1.889 177.676 175.900 -0.188 0.000 1.137 259 Y CA 1.714 59.681 58.100 -0.222 0.000 1.181 259 Y CB -0.544 37.796 38.460 -0.200 0.000 0.989 259 Y HN 0.234 nan 8.280 nan 0.000 0.527 260 N N -0.091 118.531 118.700 -0.129 0.000 2.512 260 N HA -0.100 4.641 4.740 0.002 0.000 0.183 260 N C 0.883 176.185 175.510 -0.346 0.000 1.073 260 N CA 0.723 53.679 53.050 -0.157 0.000 0.911 260 N CB -0.148 38.345 38.487 0.009 0.000 0.964 260 N HN 0.474 nan 8.380 nan 0.000 0.447 261 Q N -0.550 118.930 119.800 -0.533 0.000 2.280 261 Q HA 0.232 4.573 4.340 0.002 0.000 0.202 261 Q C 0.893 176.685 176.000 -0.348 0.000 0.903 261 Q CA 0.050 55.543 55.803 -0.517 0.000 0.948 261 Q CB 0.216 28.458 28.738 -0.827 0.000 1.058 261 Q HN 0.386 nan 8.270 nan 0.000 0.493 262 G N 1.223 109.802 108.800 -0.369 0.000 2.176 262 G HA2 -0.256 3.705 3.960 0.002 0.000 0.253 262 G HA3 -0.256 3.705 3.960 0.002 0.000 0.253 262 G C 0.236 174.993 174.900 -0.238 0.000 0.979 262 G CA -0.166 44.753 45.100 -0.301 0.000 0.641 262 G HN 0.381 nan 8.290 nan 0.000 0.530 263 I N 1.591 122.025 120.570 -0.226 0.000 2.260 263 I HA 0.178 4.349 4.170 0.002 0.000 0.297 263 I C 1.640 177.716 176.117 -0.069 0.000 1.143 263 I CA -0.174 61.100 61.300 -0.044 0.000 1.271 263 I CB 1.045 39.075 38.000 0.050 0.000 1.461 263 I HN 0.159 nan 8.210 nan 0.000 0.530 264 K N 5.194 125.524 120.400 -0.118 0.000 2.009 264 K HA -0.176 4.145 4.320 0.002 0.000 0.210 264 K C 0.234 176.691 176.600 -0.238 0.000 1.049 264 K CA 1.670 57.816 56.287 -0.234 0.000 0.929 264 K CB 0.004 32.228 32.500 -0.460 0.000 0.714 264 K HN 0.437 nan 8.250 nan 0.000 0.440 265 Y N 1.660 122.065 120.300 0.176 0.000 2.623 265 Y HA 0.120 4.671 4.550 0.002 0.000 0.341 265 Y C -0.363 175.690 175.900 0.256 0.000 1.292 265 Y CA -0.335 57.912 58.100 0.245 0.000 1.840 265 Y CB 0.178 38.879 38.460 0.402 0.000 1.865 265 Y HN -0.118 nan 8.280 nan 0.000 0.440 266 S N 2.942 118.653 115.700 0.017 0.000 2.438 266 S HA 0.639 5.110 4.470 0.002 0.000 0.316 266 S C -0.792 173.695 174.600 -0.189 0.000 1.084 266 S CA -0.547 57.726 58.200 0.122 0.000 1.107 266 S CB 0.330 63.583 63.200 0.088 0.000 0.981 266 S HN 0.301 nan 8.310 nan 0.000 0.466 267 F N 0.658 120.801 119.950 0.321 0.000 2.599 267 F HA 0.540 5.068 4.527 0.002 0.000 0.311 267 F C 0.437 176.403 175.800 0.277 0.000 1.076 267 F CA -0.672 57.468 58.000 0.234 0.000 0.937 267 F CB 2.294 41.401 39.000 0.179 0.000 1.282 267 F HN 0.233 nan 8.300 nan 0.000 0.460 268 T N 2.175 116.949 114.554 0.366 0.000 2.848 268 T HA 0.532 4.883 4.350 0.002 0.000 0.285 268 T C -1.309 173.556 174.700 0.276 0.000 0.995 268 T CA -0.465 61.842 62.100 0.344 0.000 0.970 268 T CB 0.662 69.639 68.868 0.182 0.000 0.976 268 T HN 0.204 nan 8.240 nan 0.000 0.441 269 F N 2.308 122.455 119.950 0.327 0.000 2.436 269 F HA 0.403 4.931 4.527 0.002 0.000 0.340 269 F C 0.848 176.841 175.800 0.320 0.000 1.113 269 F CA -0.777 57.426 58.000 0.339 0.000 1.022 269 F CB 1.386 40.587 39.000 0.336 0.000 1.128 269 F HN 0.311 nan 8.300 nan 0.000 0.466 270 E N 5.532 125.988 120.200 0.428 0.000 2.102 270 E HA 0.301 4.652 4.350 0.002 0.000 0.263 270 E C -0.158 176.607 176.600 0.274 0.000 0.894 270 E CA -0.250 56.324 56.400 0.290 0.000 0.746 270 E CB 1.404 31.162 29.700 0.097 0.000 1.129 270 E HN 0.554 nan 8.360 nan 0.000 0.416 271 L N 1.492 122.925 121.223 0.350 0.000 2.475 271 L HA 0.287 4.628 4.340 0.002 0.000 0.212 271 L C 1.288 178.284 176.870 0.209 0.000 1.204 271 L CA -0.526 54.514 54.840 0.334 0.000 0.843 271 L CB 0.132 42.376 42.059 0.309 0.000 1.360 271 L HN 0.261 nan 8.230 nan 0.000 0.527 272 R N 0.578 121.200 120.500 0.205 0.000 2.697 272 R HA -0.029 4.312 4.340 0.002 0.000 0.265 272 R C -0.583 175.804 176.300 0.145 0.000 1.009 272 R CA -0.035 56.151 56.100 0.143 0.000 1.099 272 R CB 0.154 30.535 30.300 0.136 0.000 0.965 272 R HN 0.625 nan 8.270 nan 0.000 0.428 273 D N -0.288 120.141 120.400 0.049 0.000 2.482 273 D HA 0.050 4.691 4.640 0.002 0.000 0.223 273 D C 0.672 176.998 176.300 0.044 0.000 1.262 273 D CA -0.275 53.738 54.000 0.023 0.000 1.125 273 D CB -0.273 40.526 40.800 -0.001 0.000 1.196 273 D HN 0.460 nan 8.370 nan 0.000 0.594 274 T N -5.098 109.446 114.554 -0.016 0.000 3.129 274 T HA 0.559 4.910 4.350 0.002 0.000 0.267 274 T C 1.151 175.852 174.700 0.002 0.000 1.018 274 T CA 0.239 62.368 62.100 0.049 0.000 0.903 274 T CB 0.106 68.978 68.868 0.006 0.000 1.067 274 T HN 0.893 nan 8.240 nan 0.000 0.549 275 G N 1.846 110.482 108.800 -0.273 0.000 2.421 275 G HA2 -0.210 3.751 3.960 0.002 0.000 0.188 275 G HA3 -0.210 3.751 3.960 0.002 0.000 0.188 275 G C 0.899 175.586 174.900 -0.354 0.000 1.001 275 G CA 0.195 45.090 45.100 -0.342 0.000 0.693 275 G HN 0.475 nan 8.290 nan 0.000 0.479 276 R N -0.503 119.798 120.500 -0.333 0.000 2.080 276 R HA -0.014 4.327 4.340 0.002 0.000 0.236 276 R C 1.979 177.923 176.300 -0.594 0.000 1.137 276 R CA 2.364 58.189 56.100 -0.458 0.000 0.943 276 R CB -0.231 29.749 30.300 -0.533 0.000 0.846 276 R HN 0.475 nan 8.270 nan 0.000 0.431 277 Y N -1.103 119.051 120.300 -0.244 0.000 2.535 277 Y HA 0.321 4.872 4.550 0.002 0.000 0.266 277 Y C 1.558 177.244 175.900 -0.356 0.000 1.088 277 Y CA 0.410 58.376 58.100 -0.223 0.000 1.285 277 Y CB 0.337 38.710 38.460 -0.145 0.000 1.166 277 Y HN 0.434 nan 8.280 nan 0.000 0.525 278 G N 1.049 109.521 108.800 -0.547 0.000 2.596 278 G HA2 -0.391 3.570 3.960 0.002 0.000 0.304 278 G HA3 -0.391 3.570 3.960 0.002 0.000 0.304 278 G C 0.788 175.326 174.900 -0.603 0.000 1.189 278 G CA 0.772 45.152 45.100 -1.201 0.000 0.986 278 G HN 0.190 nan 8.290 nan 0.000 0.548 279 F N 0.979 120.893 119.950 -0.059 0.000 2.407 279 F HA 0.294 4.823 4.527 0.002 0.000 0.299 279 F C 2.210 177.965 175.800 -0.076 0.000 1.097 279 F CA 0.947 58.968 58.000 0.036 0.000 1.422 279 F CB -0.201 38.817 39.000 0.031 0.000 1.067 279 F HN 0.153 nan 8.300 nan 0.000 0.539 280 L N 1.043 122.297 121.223 0.051 0.000 2.968 280 L HA 0.158 4.499 4.340 0.002 0.000 0.235 280 L C -0.060 176.814 176.870 0.008 0.000 1.323 280 L CA -0.571 54.253 54.840 -0.026 0.000 1.159 280 L CB -0.525 41.520 42.059 -0.024 0.000 1.523 280 L HN -0.019 nan 8.230 nan 0.000 0.468 281 L N 2.170 123.424 121.223 0.051 0.000 2.559 281 L HA 0.166 4.507 4.340 0.002 0.000 0.274 281 L C -1.890 175.007 176.870 0.046 0.000 1.205 281 L CA -0.916 53.944 54.840 0.033 0.000 0.907 281 L CB 0.066 42.203 42.059 0.130 0.000 1.153 281 L HN -0.008 nan 8.230 nan 0.000 0.490 282 P HA 0.051 nan 4.420 nan 0.000 0.267 282 P C -0.112 177.170 177.300 -0.029 0.000 1.200 282 P CA 0.123 63.134 63.100 -0.149 0.000 0.772 282 P CB 0.697 32.170 31.700 -0.378 0.000 0.855 283 A N 2.412 125.219 122.820 -0.021 0.000 2.070 283 A HA -0.154 4.167 4.320 0.002 0.000 0.220 283 A C 2.017 179.485 177.584 -0.194 0.000 1.159 283 A CA 1.867 53.773 52.037 -0.219 0.000 0.656 283 A CB -1.471 17.389 19.000 -0.234 0.000 0.800 283 A HN 0.605 nan 8.150 nan 0.000 0.453 284 S N -0.664 114.951 115.700 -0.141 0.000 2.474 284 S HA -0.155 4.316 4.470 0.002 0.000 0.235 284 S C 1.515 176.033 174.600 -0.136 0.000 0.997 284 S CA 1.193 59.316 58.200 -0.128 0.000 0.949 284 S CB -0.318 62.814 63.200 -0.112 0.000 0.766 284 S HN 0.714 nan 8.310 nan 0.000 0.517 285 Q N -0.013 119.706 119.800 -0.135 0.000 2.319 285 Q HA 0.359 4.700 4.340 0.002 0.000 0.202 285 Q C 1.509 177.438 176.000 -0.118 0.000 0.896 285 Q CA -0.111 55.620 55.803 -0.120 0.000 0.942 285 Q CB -0.080 28.608 28.738 -0.084 0.000 1.083 285 Q HN 0.594 nan 8.270 nan 0.000 0.510 286 I N 0.667 121.144 120.570 -0.156 0.000 2.076 286 I HA -0.332 3.839 4.170 0.002 0.000 0.237 286 I C 2.165 178.139 176.117 -0.238 0.000 1.059 286 I CA 1.511 62.701 61.300 -0.184 0.000 1.317 286 I CB -0.248 37.594 38.000 -0.263 0.000 1.037 286 I HN 0.222 nan 8.210 nan 0.000 0.398 287 I N 0.559 120.986 120.570 -0.239 0.000 2.163 287 I HA -0.224 3.947 4.170 0.002 0.000 0.243 287 I C -0.403 175.522 176.117 -0.320 0.000 1.085 287 I CA 1.805 62.897 61.300 -0.347 0.000 1.347 287 I CB -1.689 36.220 38.000 -0.152 0.000 1.044 287 I HN 0.162 nan 8.210 nan 0.000 0.408 288 P HA -0.141 nan 4.420 nan 0.000 0.215 288 P C 1.677 179.000 177.300 0.038 0.000 1.157 288 P CA 1.689 64.769 63.100 -0.033 0.000 0.868 288 P CB -0.101 31.425 31.700 -0.290 0.000 0.788 289 T N -0.566 113.954 114.554 -0.056 0.000 2.708 289 T HA -0.166 4.185 4.350 0.002 0.000 0.266 289 T C 1.891 176.536 174.700 -0.091 0.000 1.037 289 T CA 1.754 63.850 62.100 -0.006 0.000 1.146 289 T CB -1.031 67.838 68.868 0.002 0.000 0.865 289 T HN 0.044 nan 8.240 nan 0.000 0.435 290 A N 1.308 123.940 122.820 -0.313 0.000 1.902 290 A HA -0.184 4.137 4.320 0.002 0.000 0.217 290 A C 2.297 179.591 177.584 -0.485 0.000 1.181 290 A CA 1.649 53.376 52.037 -0.518 0.000 0.623 290 A CB -0.679 17.692 19.000 -1.048 0.000 0.818 290 A HN 0.561 nan 8.150 nan 0.000 0.443 291 Q N -0.389 119.083 119.800 -0.546 0.000 2.050 291 Q HA -0.230 4.111 4.340 0.002 0.000 0.202 291 Q C 2.171 178.210 176.000 0.066 0.000 0.980 291 Q CA 1.789 57.486 55.803 -0.178 0.000 0.840 291 Q CB -0.281 28.438 28.738 -0.032 0.000 0.898 291 Q HN 0.965 nan 8.270 nan 0.000 0.424 292 E N -0.012 120.220 120.200 0.053 0.000 2.072 292 E HA -0.137 4.214 4.350 0.002 0.000 0.191 292 E C 1.721 178.354 176.600 0.055 0.000 0.985 292 E CA 1.573 57.995 56.400 0.037 0.000 0.801 292 E CB -0.322 29.434 29.700 0.093 0.000 0.750 292 E HN 0.117 nan 8.360 nan 0.000 0.452 293 T N 0.866 115.484 114.554 0.105 0.000 2.833 293 T HA -0.192 4.159 4.350 0.002 0.000 0.269 293 T C 1.200 176.023 174.700 0.206 0.000 1.054 293 T CA 1.244 63.402 62.100 0.097 0.000 1.135 293 T CB -0.534 68.388 68.868 0.091 0.000 0.869 293 T HN 0.436 nan 8.240 nan 0.000 0.466 294 W N 1.433 122.809 121.300 0.127 0.000 2.355 294 W HA -0.175 4.486 4.660 0.002 0.000 0.309 294 W C 1.426 177.897 176.519 -0.080 0.000 1.206 294 W CA 0.362 57.692 57.345 -0.024 0.000 1.284 294 W CB -0.253 29.268 29.460 0.101 0.000 1.145 294 W HN 0.150 nan 8.180 nan 0.000 0.502 295 L N 1.475 122.552 121.223 -0.243 0.000 2.079 295 L HA -0.108 4.233 4.340 0.002 0.000 0.210 295 L C 2.872 179.560 176.870 -0.303 0.000 1.081 295 L CA 2.315 56.929 54.840 -0.377 0.000 0.752 295 L CB -1.777 40.165 42.059 -0.196 0.000 0.896 295 L HN 0.107 nan 8.230 nan 0.000 0.433 296 G N -1.331 107.371 108.800 -0.164 0.000 2.404 296 G HA2 -0.154 3.807 3.960 0.002 0.000 0.215 296 G HA3 -0.154 3.807 3.960 0.002 0.000 0.215 296 G C 1.672 176.556 174.900 -0.026 0.000 1.174 296 G CA 0.895 45.963 45.100 -0.054 0.000 0.780 296 G HN 0.246 nan 8.290 nan 0.000 0.537 297 V N 0.773 120.625 119.914 -0.103 0.000 2.295 297 V HA -0.136 3.985 4.120 0.002 0.000 0.246 297 V C 2.702 178.659 176.094 -0.229 0.000 1.049 297 V CA 1.603 63.856 62.300 -0.079 0.000 1.024 297 V CB -0.472 31.334 31.823 -0.027 0.000 0.648 297 V HN 0.329 nan 8.190 nan 0.000 0.447 298 L N 0.185 121.042 121.223 -0.611 0.000 2.042 298 L HA -0.163 4.178 4.340 0.002 0.000 0.210 298 L C 2.462 179.150 176.870 -0.304 0.000 1.076 298 L CA 2.477 56.926 54.840 -0.652 0.000 0.749 298 L CB -1.212 40.187 42.059 -1.100 0.000 0.893 298 L HN 0.374 nan 8.230 nan 0.000 0.432 299 T N -0.044 114.365 114.554 -0.242 0.000 2.720 299 T HA -0.199 4.152 4.350 0.002 0.000 0.268 299 T C 2.005 176.721 174.700 0.027 0.000 1.037 299 T CA 2.053 64.097 62.100 -0.094 0.000 1.144 299 T CB -0.334 68.480 68.868 -0.091 0.000 0.864 299 T HN 0.343 nan 8.240 nan 0.000 0.444 300 I N 0.562 121.098 120.570 -0.057 0.000 2.226 300 I HA -0.182 3.989 4.170 0.002 0.000 0.245 300 I C 2.544 178.649 176.117 -0.020 0.000 1.100 300 I CA 1.321 62.585 61.300 -0.060 0.000 1.374 300 I CB -0.364 37.581 38.000 -0.092 0.000 1.057 300 I HN 0.269 nan 8.210 nan 0.000 0.413 301 M N 0.060 119.644 119.600 -0.026 0.000 2.086 301 M HA -0.237 4.244 4.480 0.002 0.000 0.261 301 M C 2.135 178.391 176.300 -0.073 0.000 1.067 301 M CA 1.883 57.167 55.300 -0.026 0.000 1.116 301 M CB -0.551 32.045 32.600 -0.006 0.000 1.348 301 M HN 0.179 nan 8.290 nan 0.000 0.407 302 E N -0.605 119.539 120.200 -0.095 0.000 2.160 302 E HA -0.208 4.143 4.350 0.002 0.000 0.195 302 E C 1.871 178.343 176.600 -0.214 0.000 0.991 302 E CA 0.942 57.250 56.400 -0.153 0.000 0.810 302 E CB -0.231 29.352 29.700 -0.194 0.000 0.742 302 E HN 0.614 nan 8.360 nan 0.000 0.466 303 H N -0.322 118.637 119.070 -0.185 0.000 2.495 303 H HA -0.038 4.519 4.556 0.002 0.000 0.287 303 H C 2.498 177.598 175.328 -0.380 0.000 1.033 303 H CA 1.703 57.612 56.048 -0.231 0.000 1.307 303 H CB 0.200 29.831 29.762 -0.219 0.000 1.401 303 H HN 0.308 nan 8.280 nan 0.000 0.555 304 T N -0.845 113.522 114.554 -0.312 0.000 2.937 304 T HA -0.065 4.286 4.350 0.002 0.000 0.260 304 T C 2.184 176.815 174.700 -0.115 0.000 1.051 304 T CA 1.109 63.003 62.100 -0.344 0.000 1.141 304 T CB -0.885 67.857 68.868 -0.211 0.000 0.879 304 T HN 0.198 nan 8.240 nan 0.000 0.459 305 V N -0.043 119.816 119.914 -0.090 0.000 2.970 305 V HA 0.144 4.265 4.120 0.002 0.000 0.260 305 V C 0.719 176.782 176.094 -0.052 0.000 1.100 305 V CA 0.897 63.165 62.300 -0.054 0.000 1.122 305 V CB -2.187 29.597 31.823 -0.065 0.000 0.721 305 V HN 0.879 nan 8.190 nan 0.000 0.483 306 N N 0.805 119.457 118.700 -0.080 0.000 2.696 306 N HA -0.171 4.570 4.740 0.002 0.000 0.271 306 N C -0.298 175.154 175.510 -0.096 0.000 1.214 306 N CA 0.817 53.829 53.050 -0.064 0.000 0.648 306 N CB -1.667 36.814 38.487 -0.010 0.000 0.936 306 N HN 0.988 nan 8.380 nan 0.000 0.554 307 N N 0.000 118.597 118.700 -0.172 0.000 1.763 307 N HA 0.000 4.741 4.740 0.002 0.000 0.220 307 N CA 0.000 52.937 53.050 -0.189 0.000 0.885 307 N CB 0.000 38.412 38.487 -0.125 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667