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 1qwl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVNKDVKQTT AFGAPVWDDN NVITAGPRGP VLLQSTWFLE KLAAFDRERI DATA SEQUENCE PERVVHAKGS GAYGTFTVTK DITKYTKAKI FSKVGKKTEC FFRFSTVAGE DATA SEQUENCE RGSADAVRDP RGFAMKYYTE EGNWDLVGNN TPVFFIRDAI KFPDFIHTQK DATA SEQUENCE RDPQTNLPNH DMVWDFWSNV PESLYQVTWV MSDRGIPKSF RHMDGFGSHT DATA SEQUENCE FSLINAKGER FWVKFHFHTM QGVKHLTNEE AAEIRKHDPD SNQRDLFDAI DATA SEQUENCE ARGDYPKWKL SIQVMPEEDA KKYRFHPFDV TKIWYTQDYP LMEVGIVELN DATA SEQUENCE KNPENYFAEV EQAAFTPANV VPGIGYSPDR MLQGRLFSYG DTHRYRLGVN DATA SEQUENCE YPQIPVNKPR CPFHSSSRDG YMQNGYYGSL QNYTPSSLPG YKEDKSARDP DATA SEQUENCE KFNLAHIEKE FEVWNWDYRA DDSDYYTQPG DYYRSLPADE KERLHDTIGE DATA SEQUENCE SLAHVTHKEI VDKQLEHFKK ADPKYAEGVK KALEKHQKMM K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 V N -0.519 119.427 119.914 0.054 0.000 2.715 2 V HA 0.773 4.893 4.120 -0.000 0.000 0.310 2 V C -1.295 174.821 176.094 0.037 0.000 1.054 2 V CA -0.389 61.941 62.300 0.050 0.000 0.928 2 V CB 1.920 33.776 31.823 0.055 0.000 1.007 2 V HN 0.963 nan 8.190 nan 0.000 0.437 3 N N 2.847 121.566 118.700 0.032 0.000 2.518 3 N HA 0.515 5.255 4.740 -0.000 0.000 0.254 3 N C -0.987 174.536 175.510 0.022 0.000 0.979 3 N CA -0.562 52.504 53.050 0.026 0.000 0.930 3 N CB 1.602 40.102 38.487 0.023 0.000 1.152 3 N HN 0.879 nan 8.380 nan 0.000 0.505 4 K N 1.455 121.867 120.400 0.020 0.000 2.371 4 K HA 0.323 4.643 4.320 -0.000 0.000 0.251 4 K C -1.306 175.301 176.600 0.012 0.000 0.934 4 K CA -0.725 55.572 56.287 0.016 0.000 0.798 4 K CB 1.303 33.813 32.500 0.017 0.000 1.204 4 K HN 0.258 nan 8.250 nan 0.000 0.427 5 D N 2.956 123.362 120.400 0.010 0.000 2.401 5 D HA 0.137 4.777 4.640 -0.000 0.000 0.254 5 D C -0.399 175.903 176.300 0.004 0.000 1.192 5 D CA 0.237 54.242 54.000 0.007 0.000 0.885 5 D CB 1.096 41.900 40.800 0.007 0.000 1.147 5 D HN 0.376 nan 8.370 nan 0.000 0.478 6 V N -0.442 119.472 119.914 0.000 0.000 2.971 6 V HA 0.444 4.564 4.120 -0.000 0.000 0.309 6 V C -0.291 175.795 176.094 -0.013 0.000 1.130 6 V CA -1.212 61.084 62.300 -0.006 0.000 0.964 6 V CB 2.224 34.043 31.823 -0.007 0.000 1.029 6 V HN 0.192 nan 8.190 nan 0.000 0.427 7 K N 2.846 123.235 120.400 -0.017 0.000 2.338 7 K HA 0.235 4.555 4.320 -0.000 0.000 0.290 7 K C -0.093 176.478 176.600 -0.048 0.000 1.069 7 K CA 0.033 56.306 56.287 -0.024 0.000 0.941 7 K CB 0.956 33.445 32.500 -0.018 0.000 1.023 7 K HN 0.832 nan 8.250 nan 0.000 0.477 8 Q N 2.637 122.399 119.800 -0.064 0.000 2.297 8 Q HA 0.026 4.366 4.340 -0.000 0.000 0.267 8 Q C -0.270 175.621 176.000 -0.182 0.000 1.006 8 Q CA 0.240 55.972 55.803 -0.118 0.000 0.896 8 Q CB 0.695 29.357 28.738 -0.127 0.000 1.186 8 Q HN 0.705 nan 8.270 nan 0.000 0.392 9 T N -0.326 114.092 114.554 -0.227 0.000 2.864 9 T HA 0.516 4.866 4.350 -0.000 0.000 0.289 9 T C 0.181 174.630 174.700 -0.418 0.000 1.082 9 T CA -0.462 61.480 62.100 -0.264 0.000 1.009 9 T CB 1.271 70.061 68.868 -0.129 0.000 1.234 9 T HN 0.638 nan 8.240 nan 0.000 0.526 10 T N -1.065 113.272 114.554 -0.360 0.000 2.701 10 T HA 0.459 4.809 4.350 -0.000 0.000 0.303 10 T C 1.807 176.414 174.700 -0.155 0.000 1.030 10 T CA -0.146 61.808 62.100 -0.244 0.000 1.010 10 T CB -0.043 68.843 68.868 0.030 0.000 1.007 10 T HN 1.138 nan 8.240 nan 0.000 0.532 11 A N -0.019 122.675 122.820 -0.210 0.000 2.225 11 A HA 0.154 4.474 4.320 -0.000 0.000 0.215 11 A C 1.425 178.698 177.584 -0.517 0.000 1.164 11 A CA 0.684 52.473 52.037 -0.413 0.000 0.710 11 A CB -1.041 17.612 19.000 -0.579 0.000 0.780 11 A HN 0.803 nan 8.150 nan 0.000 0.473 12 F N -1.531 118.428 119.950 0.016 0.000 2.653 12 F HA 0.384 4.911 4.527 -0.000 0.000 0.304 12 F C 1.695 177.495 175.800 0.001 0.000 1.092 12 F CA 0.470 58.480 58.000 0.016 0.000 1.279 12 F CB 0.458 39.476 39.000 0.030 0.000 1.044 12 F HN 0.297 nan 8.300 nan 0.000 0.564 13 G N 0.960 109.812 108.800 0.087 0.000 2.143 13 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.249 13 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.249 13 G C 0.276 175.202 174.900 0.043 0.000 0.981 13 G CA -0.072 45.053 45.100 0.041 0.000 0.665 13 G HN 0.622 nan 8.290 nan 0.000 0.528 14 A N 0.519 123.379 122.820 0.067 0.000 2.388 14 A HA 0.717 5.036 4.320 -0.000 0.000 0.257 14 A C -1.564 176.021 177.584 0.002 0.000 1.095 14 A CA -1.045 51.027 52.037 0.059 0.000 0.791 14 A CB 0.463 19.527 19.000 0.108 0.000 1.029 14 A HN 0.159 nan 8.150 nan 0.000 0.489 15 P HA 0.154 nan 4.420 nan 0.000 0.265 15 P C -0.570 176.716 177.300 -0.024 0.000 1.193 15 P CA -0.007 63.099 63.100 0.010 0.000 0.765 15 P CB 0.510 32.257 31.700 0.078 0.000 0.823 16 V N 5.314 125.102 119.914 -0.209 0.000 2.455 16 V HA 0.087 4.207 4.120 -0.000 0.000 0.273 16 V C 1.101 177.138 176.094 -0.096 0.000 1.045 16 V CA 0.088 62.153 62.300 -0.391 0.000 0.976 16 V CB 0.158 31.568 31.823 -0.689 0.000 0.993 16 V HN 0.784 nan 8.190 nan 0.000 0.475 17 W N 2.294 123.543 121.300 -0.086 0.000 3.058 17 W HA 0.416 5.076 4.660 -0.000 0.000 0.306 17 W C -0.050 176.479 176.519 0.018 0.000 1.188 17 W CA -0.184 57.147 57.345 -0.024 0.000 1.651 17 W CB 0.560 30.016 29.460 -0.007 0.000 1.051 17 W HN 0.500 nan 8.180 nan 0.000 0.592 18 D N 1.327 121.659 120.400 -0.114 0.000 2.354 18 D HA 0.042 4.682 4.640 -0.000 0.000 0.230 18 D C -0.966 175.346 176.300 0.020 0.000 1.361 18 D CA -0.008 53.981 54.000 -0.017 0.000 0.992 18 D CB 1.338 42.136 40.800 -0.004 0.000 1.409 18 D HN -0.214 nan 8.370 nan 0.000 0.573 19 D N 1.965 122.417 120.400 0.086 0.000 2.342 19 D HA 0.184 4.824 4.640 -0.000 0.000 0.221 19 D C 0.490 176.862 176.300 0.121 0.000 1.101 19 D CA 0.260 54.381 54.000 0.203 0.000 0.837 19 D CB 0.390 41.301 40.800 0.184 0.000 0.938 19 D HN 0.240 nan 8.370 nan 0.000 0.508 20 N N -0.536 118.206 118.700 0.070 0.000 2.166 20 N HA 0.091 4.831 4.740 -0.000 0.000 0.222 20 N C -0.617 174.903 175.510 0.016 0.000 1.282 20 N CA -0.046 53.027 53.050 0.038 0.000 0.890 20 N CB 0.743 39.251 38.487 0.036 0.000 1.114 20 N HN 0.047 nan 8.380 nan 0.000 0.494 21 N N 1.236 119.944 118.700 0.013 0.000 2.336 21 N HA 0.200 4.940 4.740 -0.000 0.000 0.290 21 N C -0.024 175.466 175.510 -0.033 0.000 1.058 21 N CA -0.294 52.750 53.050 -0.009 0.000 0.865 21 N CB 3.286 41.783 38.487 0.017 0.000 1.581 21 N HN -0.192 nan 8.380 nan 0.000 0.480 22 V N -0.573 119.289 119.914 -0.086 0.000 3.641 22 V HA 0.462 4.582 4.120 -0.000 0.000 0.286 22 V C 0.456 176.509 176.094 -0.068 0.000 1.027 22 V CA -0.470 61.750 62.300 -0.132 0.000 1.032 22 V CB 0.455 32.083 31.823 -0.325 0.000 1.238 22 V HN 0.407 nan 8.190 nan 0.000 0.439 23 I N 2.189 122.726 120.570 -0.054 0.000 2.331 23 I HA 0.541 4.710 4.170 -0.000 0.000 0.292 23 I C 0.383 176.490 176.117 -0.017 0.000 0.998 23 I CA 0.293 61.603 61.300 0.018 0.000 1.267 23 I CB 0.466 38.512 38.000 0.078 0.000 1.386 23 I HN 1.095 nan 8.210 nan 0.000 0.476 24 T N 1.889 116.443 114.554 0.001 0.000 2.906 24 T HA 0.769 5.119 4.350 -0.000 0.000 0.295 24 T C -0.308 174.395 174.700 0.005 0.000 1.075 24 T CA -0.980 61.111 62.100 -0.014 0.000 1.005 24 T CB 2.110 70.961 68.868 -0.027 0.000 1.136 24 T HN 0.615 nan 8.240 nan 0.000 0.498 25 A N 1.430 124.249 122.820 -0.002 0.000 2.527 25 A HA 0.722 5.042 4.320 -0.000 0.000 0.313 25 A C 1.222 178.807 177.584 0.001 0.000 1.410 25 A CA 0.220 52.259 52.037 0.003 0.000 1.060 25 A CB -1.431 17.569 19.000 0.001 0.000 1.137 25 A HN 2.211 nan 8.150 nan 0.000 0.542 26 G N 3.662 112.466 108.800 0.006 0.000 2.860 26 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.553 26 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.553 26 G C -1.245 173.656 174.900 0.002 0.000 1.439 26 G CA -0.177 44.926 45.100 0.005 0.000 0.879 26 G HN 0.517 nan 8.290 nan 0.000 0.545 27 P HA 0.004 nan 4.420 nan 0.000 0.225 27 P C 1.200 178.496 177.300 -0.007 0.000 1.156 27 P CA 1.092 64.192 63.100 0.001 0.000 0.787 27 P CB 0.164 31.866 31.700 0.004 0.000 0.802 28 R N -0.386 120.109 120.500 -0.009 0.000 2.509 28 R HA 0.304 4.644 4.340 -0.000 0.000 0.300 28 R C 1.122 177.411 176.300 -0.018 0.000 0.985 28 R CA -0.167 55.925 56.100 -0.014 0.000 1.092 28 R CB 0.658 30.951 30.300 -0.011 0.000 1.237 28 R HN 0.125 nan 8.270 nan 0.000 0.546 29 G N 2.367 111.156 108.800 -0.017 0.000 2.562 29 G HA2 0.291 4.251 3.960 -0.000 0.000 0.275 29 G HA3 0.291 4.251 3.960 -0.000 0.000 0.275 29 G C -2.159 172.723 174.900 -0.031 0.000 1.196 29 G CA -0.914 44.175 45.100 -0.019 0.000 0.908 29 G HN -0.094 nan 8.290 nan 0.000 0.524 30 P HA 0.151 nan 4.420 nan 0.000 0.271 30 P C -0.261 177.005 177.300 -0.057 0.000 1.244 30 P CA -0.290 62.784 63.100 -0.043 0.000 0.793 30 P CB 0.813 32.494 31.700 -0.031 0.000 0.984 31 V N 1.463 121.327 119.914 -0.084 0.000 2.567 31 V HA 0.151 4.271 4.120 -0.000 0.000 0.289 31 V C 0.731 176.777 176.094 -0.079 0.000 1.049 31 V CA -0.485 61.743 62.300 -0.119 0.000 0.969 31 V CB 0.844 32.534 31.823 -0.223 0.000 0.995 31 V HN 0.338 nan 8.190 nan 0.000 0.471 32 L N 3.409 124.595 121.223 -0.061 0.000 2.334 32 L HA 0.305 4.645 4.340 -0.000 0.000 0.277 32 L C 0.901 177.768 176.870 -0.006 0.000 1.075 32 L CA 0.035 54.865 54.840 -0.017 0.000 0.804 32 L CB 1.266 43.331 42.059 0.010 0.000 1.174 32 L HN 0.593 nan 8.230 nan 0.000 0.438 33 L N 2.366 123.601 121.223 0.020 0.000 2.187 33 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 33 L C 2.199 179.113 176.870 0.073 0.000 1.100 33 L CA 1.588 56.458 54.840 0.050 0.000 0.765 33 L CB -0.615 41.472 42.059 0.046 0.000 0.904 33 L HN 0.888 nan 8.230 nan 0.000 0.437 34 Q N -1.588 118.254 119.800 0.069 0.000 2.515 34 Q HA -0.012 4.328 4.340 -0.000 0.000 0.214 34 Q C 0.457 176.528 176.000 0.118 0.000 0.971 34 Q CA 0.530 56.389 55.803 0.095 0.000 0.952 34 Q CB -0.516 28.280 28.738 0.096 0.000 0.999 34 Q HN 0.412 nan 8.270 nan 0.000 0.524 35 S N 2.202 117.961 115.700 0.099 0.000 4.051 35 S HA 0.011 4.481 4.470 -0.000 0.000 0.215 35 S C 0.924 175.628 174.600 0.172 0.000 1.289 35 S CA 0.370 58.633 58.200 0.105 0.000 0.907 35 S CB 0.184 63.405 63.200 0.035 0.000 1.603 35 S HN 0.547 nan 8.310 nan 0.000 0.453 36 T N -1.172 113.479 114.554 0.160 0.000 2.985 36 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 36 T C 1.457 176.281 174.700 0.207 0.000 1.076 36 T CA -0.034 62.168 62.100 0.170 0.000 1.135 36 T CB -0.266 68.704 68.868 0.169 0.000 0.890 36 T HN 0.806 nan 8.240 nan 0.000 0.480 37 W N 1.084 122.376 121.300 -0.014 0.000 2.381 37 W HA -0.110 4.550 4.660 -0.000 0.000 0.301 37 W C 1.757 178.266 176.519 -0.018 0.000 1.205 37 W CA 0.351 57.665 57.345 -0.052 0.000 1.285 37 W CB -0.388 28.970 29.460 -0.169 0.000 1.133 37 W HN 0.256 nan 8.180 nan 0.000 0.521 38 F N 2.033 121.786 119.950 -0.327 0.000 2.065 38 F HA -0.303 4.224 4.527 -0.000 0.000 0.298 38 F C 2.217 177.818 175.800 -0.331 0.000 1.112 38 F CA 2.655 60.404 58.000 -0.419 0.000 1.212 38 F CB -0.944 37.915 39.000 -0.235 0.000 0.975 38 F HN -0.199 nan 8.300 nan 0.000 0.476 39 L N 0.242 121.330 121.223 -0.225 0.000 2.042 39 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 39 L C 2.617 179.305 176.870 -0.303 0.000 1.076 39 L CA 2.064 56.737 54.840 -0.278 0.000 0.749 39 L CB -0.996 41.060 42.059 -0.005 0.000 0.893 39 L HN 0.342 nan 8.230 nan 0.000 0.432 40 E N 0.724 120.813 120.200 -0.186 0.000 2.047 40 E HA -0.276 4.074 4.350 -0.000 0.000 0.191 40 E C 2.259 178.675 176.600 -0.306 0.000 0.987 40 E CA 1.260 57.602 56.400 -0.096 0.000 0.799 40 E CB 0.044 29.859 29.700 0.191 0.000 0.752 40 E HN 0.309 nan 8.360 nan 0.000 0.449 41 K N 0.135 120.085 120.400 -0.750 0.000 2.009 41 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 41 K C 2.229 178.517 176.600 -0.519 0.000 1.049 41 K CA 1.269 57.016 56.287 -0.901 0.000 0.929 41 K CB -0.029 31.517 32.500 -1.590 0.000 0.714 41 K HN 0.188 nan 8.250 nan 0.000 0.440 42 L N 0.468 121.307 121.223 -0.639 0.000 2.109 42 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 42 L C 2.540 179.279 176.870 -0.218 0.000 1.086 42 L CA 1.683 56.256 54.840 -0.445 0.000 0.760 42 L CB -1.297 40.315 42.059 -0.745 0.000 0.910 42 L HN 0.289 nan 8.230 nan 0.000 0.437 43 A N -0.248 122.425 122.820 -0.244 0.000 1.969 43 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 43 A C 2.494 180.024 177.584 -0.091 0.000 1.169 43 A CA 1.500 53.460 52.037 -0.129 0.000 0.635 43 A CB -0.365 18.575 19.000 -0.099 0.000 0.810 43 A HN 0.387 nan 8.150 nan 0.000 0.445 44 A N -0.989 121.775 122.820 -0.094 0.000 1.872 44 A HA 0.036 4.356 4.320 -0.000 0.000 0.214 44 A C 2.009 179.558 177.584 -0.058 0.000 1.187 44 A CA 1.406 53.402 52.037 -0.068 0.000 0.614 44 A CB -0.724 18.246 19.000 -0.051 0.000 0.826 44 A HN 0.697 nan 8.150 nan 0.000 0.442 45 F N 1.552 121.391 119.950 -0.185 0.000 2.126 45 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 45 F C 1.429 177.143 175.800 -0.143 0.000 1.096 45 F CA 2.146 60.046 58.000 -0.166 0.000 1.255 45 F CB -0.213 38.677 39.000 -0.183 0.000 0.997 45 F HN 0.228 nan 8.300 nan 0.000 0.479 46 D N 0.150 120.465 120.400 -0.141 0.000 2.351 46 D HA -0.097 4.542 4.640 -0.000 0.000 0.216 46 D C 1.541 177.702 176.300 -0.231 0.000 0.968 46 D CA 0.978 54.855 54.000 -0.204 0.000 0.899 46 D CB -0.212 40.543 40.800 -0.075 0.000 0.907 46 D HN 0.425 nan 8.370 nan 0.000 0.514 47 R N -0.070 120.301 120.500 -0.215 0.000 2.577 47 R HA 0.187 4.527 4.340 -0.000 0.000 0.344 47 R C 1.182 177.352 176.300 -0.217 0.000 1.037 47 R CA -0.115 55.879 56.100 -0.178 0.000 1.102 47 R CB 0.603 30.833 30.300 -0.117 0.000 1.313 47 R HN 0.132 nan 8.270 nan 0.000 0.561 48 E N 0.795 120.808 120.200 -0.312 0.000 2.110 48 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 48 E C 0.252 176.660 176.600 -0.320 0.000 0.988 48 E CA 0.921 57.107 56.400 -0.358 0.000 0.804 48 E CB 0.240 29.694 29.700 -0.409 0.000 0.745 48 E HN 0.040 nan 8.360 nan 0.000 0.458 49 R N 1.402 121.770 120.500 -0.220 0.000 2.265 49 R HA 0.301 4.640 4.340 -0.000 0.000 0.314 49 R C 0.399 176.680 176.300 -0.032 0.000 1.053 49 R CA -0.232 55.810 56.100 -0.096 0.000 0.931 49 R CB 0.389 30.632 30.300 -0.096 0.000 1.024 49 R HN 0.196 nan 8.270 nan 0.000 0.457 50 I N -0.218 120.401 120.570 0.081 0.000 3.062 50 I HA 0.584 4.754 4.170 -0.000 0.000 0.316 50 I C -1.939 174.176 176.117 -0.003 0.000 1.041 50 I CA -2.895 58.418 61.300 0.022 0.000 1.069 50 I CB 0.866 38.902 38.000 0.060 0.000 1.300 50 I HN 0.235 nan 8.210 nan 0.000 0.518 51 P HA 0.056 nan 4.420 nan 0.000 0.264 51 P C -0.888 176.418 177.300 0.010 0.000 1.193 51 P CA -0.081 63.009 63.100 -0.017 0.000 0.763 51 P CB 0.357 32.033 31.700 -0.040 0.000 0.810 52 E N 3.263 123.484 120.200 0.035 0.000 2.408 52 E HA 0.073 4.423 4.350 -0.000 0.000 0.259 52 E C -0.464 176.163 176.600 0.044 0.000 1.110 52 E CA -0.669 55.756 56.400 0.042 0.000 0.929 52 E CB 0.540 30.270 29.700 0.051 0.000 0.971 52 E HN 0.278 nan 8.360 nan 0.000 0.438 53 R N 1.057 121.585 120.500 0.046 0.000 2.583 53 R HA -0.054 4.286 4.340 -0.000 0.000 0.274 53 R C 1.067 177.403 176.300 0.059 0.000 0.998 53 R CA 0.097 56.229 56.100 0.053 0.000 1.081 53 R CB 0.542 30.889 30.300 0.078 0.000 0.940 53 R HN 0.560 nan 8.270 nan 0.000 0.413 54 V N 3.984 123.927 119.914 0.048 0.000 2.469 54 V HA -0.129 3.991 4.120 -0.000 0.000 0.251 54 V C 0.605 176.731 176.094 0.053 0.000 1.064 54 V CA 1.824 64.148 62.300 0.039 0.000 1.066 54 V CB 0.172 32.008 31.823 0.021 0.000 0.667 54 V HN 0.552 nan 8.190 nan 0.000 0.461 55 V N -4.590 115.393 119.914 0.116 0.000 3.130 55 V HA 0.584 4.704 4.120 -0.000 0.000 0.310 55 V C 0.221 176.473 176.094 0.264 0.000 1.158 55 V CA -0.668 61.730 62.300 0.163 0.000 1.029 55 V CB 1.490 33.500 31.823 0.311 0.000 1.057 55 V HN 0.446 nan 8.190 nan 0.000 0.436 56 H N 0.173 119.298 119.070 0.092 0.000 2.839 56 H HA -0.213 4.343 4.556 -0.000 0.000 0.298 56 H C 1.451 176.823 175.328 0.073 0.000 1.224 56 H CA 0.786 56.887 56.048 0.089 0.000 1.144 56 H CB -1.180 28.628 29.762 0.076 0.000 1.372 56 H HN 1.178 nan 8.280 nan 0.000 0.408 57 A N 0.503 123.409 122.820 0.143 0.000 1.930 57 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 57 A C 1.517 179.183 177.584 0.137 0.000 1.175 57 A CA 1.284 53.392 52.037 0.118 0.000 0.627 57 A CB 0.080 19.127 19.000 0.079 0.000 0.815 57 A HN 0.209 nan 8.150 nan 0.000 0.443 58 K N 0.319 120.803 120.400 0.140 0.000 2.262 58 K HA 0.510 4.830 4.320 -0.000 0.000 0.282 58 K C 0.011 176.747 176.600 0.226 0.000 1.066 58 K CA 0.684 57.073 56.287 0.169 0.000 0.901 58 K CB 0.413 32.997 32.500 0.140 0.000 1.089 58 K HN 0.346 nan 8.250 nan 0.000 0.476 59 G N 0.855 109.816 108.800 0.268 0.000 2.606 59 G HA2 0.559 4.519 3.960 -0.000 0.000 0.300 59 G HA3 0.559 4.519 3.960 -0.000 0.000 0.300 59 G C -1.492 173.621 174.900 0.354 0.000 1.360 59 G CA -0.762 44.499 45.100 0.268 0.000 0.783 59 G HN 0.455 nan 8.290 nan 0.000 0.484 60 S N -1.659 114.184 115.700 0.239 0.000 2.536 60 S HA 0.818 5.288 4.470 -0.000 0.000 0.271 60 S C -0.144 174.468 174.600 0.021 0.000 1.134 60 S CA -0.171 58.219 58.200 0.317 0.000 0.897 60 S CB 1.907 65.417 63.200 0.516 0.000 1.094 60 S HN 1.351 nan 8.310 nan 0.000 0.473 61 G N 0.482 109.296 108.800 0.023 0.000 2.533 61 G HA2 0.860 4.820 3.960 -0.000 0.000 0.304 61 G HA3 0.860 4.820 3.960 -0.000 0.000 0.304 61 G C -1.311 173.456 174.900 -0.221 0.000 1.263 61 G CA -0.691 44.220 45.100 -0.315 0.000 0.964 61 G HN 1.018 nan 8.290 nan 0.000 0.479 62 A N 0.060 122.548 122.820 -0.552 0.000 2.604 62 A HA 0.757 5.077 4.320 -0.000 0.000 0.295 62 A C -1.790 175.564 177.584 -0.383 0.000 1.067 62 A CA -0.725 51.162 52.037 -0.250 0.000 0.683 62 A CB 0.898 19.856 19.000 -0.071 0.000 1.281 62 A HN 0.643 nan 8.150 nan 0.000 0.407 63 Y N 0.130 120.428 120.300 -0.002 0.000 2.432 63 Y HA 0.700 5.250 4.550 -0.000 0.000 0.322 63 Y C 1.188 177.011 175.900 -0.128 0.000 1.246 63 Y CA 0.804 58.915 58.100 0.019 0.000 1.268 63 Y CB 2.119 40.646 38.460 0.112 0.000 1.276 63 Y HN 1.100 nan 8.280 nan 0.000 0.499 64 G N -0.557 108.272 108.800 0.048 0.000 2.634 64 G HA2 0.561 4.521 3.960 -0.000 0.000 0.309 64 G HA3 0.561 4.521 3.960 -0.000 0.000 0.309 64 G C -1.647 173.262 174.900 0.017 0.000 1.299 64 G CA -0.877 44.174 45.100 -0.082 0.000 0.798 64 G HN 0.395 nan 8.290 nan 0.000 0.490 65 T N 0.385 114.956 114.554 0.027 0.000 2.921 65 T HA 0.507 4.857 4.350 -0.000 0.000 0.297 65 T C -1.655 173.180 174.700 0.226 0.000 1.013 65 T CA -0.220 61.955 62.100 0.126 0.000 0.990 65 T CB 1.629 70.534 68.868 0.061 0.000 1.023 65 T HN 0.555 nan 8.240 nan 0.000 0.447 66 F N 2.853 122.918 119.950 0.193 0.000 2.420 66 F HA 0.638 5.165 4.527 -0.000 0.000 0.342 66 F C -0.213 175.699 175.800 0.187 0.000 1.113 66 F CA -0.287 57.864 58.000 0.252 0.000 1.059 66 F CB 1.179 40.402 39.000 0.371 0.000 1.128 66 F HN 0.405 nan 8.300 nan 0.000 0.475 67 T N 6.088 120.196 114.554 -0.745 0.000 2.809 67 T HA 0.379 4.729 4.350 -0.000 0.000 0.284 67 T C -0.733 173.470 174.700 -0.828 0.000 0.992 67 T CA -0.551 61.210 62.100 -0.565 0.000 0.957 67 T CB 1.358 70.095 68.868 -0.219 0.000 0.942 67 T HN 0.399 nan 8.240 nan 0.000 0.439 68 V N 4.311 123.919 119.914 -0.509 0.000 2.529 68 V HA 0.155 4.275 4.120 -0.000 0.000 0.292 68 V C 1.667 177.709 176.094 -0.087 0.000 1.028 68 V CA 0.510 62.709 62.300 -0.168 0.000 1.074 68 V CB 0.830 32.716 31.823 0.105 0.000 0.958 68 V HN 1.171 nan 8.190 nan 0.000 0.481 69 T N 1.007 115.542 114.554 -0.033 0.000 2.971 69 T HA 0.299 4.649 4.350 -0.000 0.000 0.252 69 T C 0.399 175.106 174.700 0.012 0.000 1.022 69 T CA -0.182 61.911 62.100 -0.011 0.000 0.980 69 T CB 0.442 69.308 68.868 -0.005 0.000 1.044 69 T HN 0.468 nan 8.240 nan 0.000 0.501 70 K N 1.548 121.965 120.400 0.027 0.000 2.502 70 K HA 0.445 4.765 4.320 -0.000 0.000 0.257 70 K C -2.030 174.583 176.600 0.021 0.000 0.938 70 K CA -0.561 55.737 56.287 0.018 0.000 0.819 70 K CB 2.364 34.870 32.500 0.010 0.000 1.333 70 K HN 0.055 nan 8.250 nan 0.000 0.434 71 D N 2.160 122.561 120.400 0.003 0.000 2.313 71 D HA 0.249 4.889 4.640 -0.000 0.000 0.239 71 D C 0.562 176.840 176.300 -0.037 0.000 1.142 71 D CA -0.454 53.543 54.000 -0.006 0.000 0.847 71 D CB 0.380 41.169 40.800 -0.019 0.000 1.082 71 D HN 0.545 nan 8.370 nan 0.000 0.480 72 I N 0.731 121.276 120.570 -0.041 0.000 3.936 72 I HA 0.177 4.347 4.170 -0.000 0.000 0.330 72 I C 1.368 177.436 176.117 -0.082 0.000 1.509 72 I CA -0.406 60.859 61.300 -0.058 0.000 1.126 72 I CB 0.121 38.079 38.000 -0.070 0.000 1.115 72 I HN 0.245 nan 8.210 nan 0.000 0.424 73 T N -0.342 114.172 114.554 -0.066 0.000 2.869 73 T HA -0.223 4.127 4.350 -0.000 0.000 0.270 73 T C 1.696 176.315 174.700 -0.135 0.000 1.082 73 T CA 1.765 63.835 62.100 -0.050 0.000 1.123 73 T CB -0.538 68.320 68.868 -0.017 0.000 0.856 73 T HN 0.710 nan 8.240 nan 0.000 0.499 74 K N 0.171 120.389 120.400 -0.303 0.000 2.360 74 K HA -0.117 4.203 4.320 -0.000 0.000 0.201 74 K C 1.385 177.669 176.600 -0.527 0.000 1.046 74 K CA 1.276 57.295 56.287 -0.447 0.000 0.945 74 K CB -0.452 31.651 32.500 -0.663 0.000 0.750 74 K HN 0.553 nan 8.250 nan 0.000 0.464 75 Y N 0.432 120.553 120.300 -0.298 0.000 2.535 75 Y HA 0.146 4.696 4.550 -0.000 0.000 0.264 75 Y C 0.785 176.627 175.900 -0.097 0.000 1.087 75 Y CA -0.276 57.537 58.100 -0.478 0.000 1.285 75 Y CB 1.443 39.551 38.460 -0.585 0.000 1.200 75 Y HN -0.012 nan 8.280 nan 0.000 0.514 76 T N 0.391 114.998 114.554 0.088 0.000 2.952 76 T HA 0.221 4.571 4.350 -0.000 0.000 0.305 76 T C -0.165 174.587 174.700 0.086 0.000 1.064 76 T CA -0.857 61.306 62.100 0.106 0.000 1.008 76 T CB 1.245 70.181 68.868 0.115 0.000 1.078 76 T HN 0.311 nan 8.240 nan 0.000 0.459 77 K N 2.818 123.259 120.400 0.068 0.000 2.437 77 K HA 0.596 4.916 4.320 -0.000 0.000 0.198 77 K C 0.720 177.341 176.600 0.035 0.000 1.024 77 K CA -0.353 55.962 56.287 0.047 0.000 1.148 77 K CB 0.258 32.775 32.500 0.029 0.000 0.860 77 K HN 0.487 nan 8.250 nan 0.000 0.515 78 A N 2.002 124.848 122.820 0.043 0.000 2.511 78 A HA 0.063 4.383 4.320 -0.000 0.000 0.242 78 A C 0.760 178.316 177.584 -0.046 0.000 1.069 78 A CA -0.406 51.601 52.037 -0.050 0.000 0.763 78 A CB 0.412 19.317 19.000 -0.159 0.000 1.001 78 A HN 0.183 nan 8.150 nan 0.000 0.498 79 K N 2.239 122.592 120.400 -0.078 0.000 2.209 79 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 79 K C 1.572 178.134 176.600 -0.062 0.000 1.048 79 K CA 1.275 57.538 56.287 -0.040 0.000 0.940 79 K CB -0.443 32.045 32.500 -0.019 0.000 0.729 79 K HN 0.848 nan 8.250 nan 0.000 0.451 80 I N -0.175 120.264 120.570 -0.218 0.000 2.567 80 I HA -0.211 3.959 4.170 -0.000 0.000 0.257 80 I C 0.622 176.632 176.117 -0.179 0.000 1.184 80 I CA 1.171 62.297 61.300 -0.290 0.000 1.451 80 I CB 0.130 37.762 38.000 -0.613 0.000 1.089 80 I HN -0.090 nan 8.210 nan 0.000 0.441 81 F N -0.171 119.822 119.950 0.072 0.000 2.661 81 F HA 0.178 4.705 4.527 -0.000 0.000 0.306 81 F C 2.389 178.228 175.800 0.064 0.000 1.094 81 F CA 0.232 58.293 58.000 0.102 0.000 1.254 81 F CB -0.430 38.600 39.000 0.050 0.000 1.040 81 F HN 0.082 nan 8.300 nan 0.000 0.562 82 S N -0.343 115.463 115.700 0.177 0.000 2.561 82 S HA -0.014 4.456 4.470 -0.000 0.000 0.225 82 S C 0.690 175.342 174.600 0.086 0.000 0.977 82 S CA 0.175 58.441 58.200 0.110 0.000 0.926 82 S CB -0.144 63.095 63.200 0.065 0.000 0.769 82 S HN 0.345 nan 8.310 nan 0.000 0.533 83 K N 0.709 121.168 120.400 0.098 0.000 2.550 83 K HA 0.406 4.726 4.320 -0.000 0.000 0.252 83 K C -1.588 175.055 176.600 0.071 0.000 0.943 83 K CA -0.705 55.623 56.287 0.067 0.000 0.806 83 K CB 2.236 34.767 32.500 0.051 0.000 1.289 83 K HN 0.015 nan 8.250 nan 0.000 0.435 84 V N 3.390 123.334 119.914 0.050 0.000 2.485 84 V HA 0.271 4.391 4.120 -0.000 0.000 0.287 84 V C 1.353 177.460 176.094 0.021 0.000 1.022 84 V CA 1.510 63.832 62.300 0.037 0.000 1.067 84 V CB 0.445 32.282 31.823 0.024 0.000 0.967 84 V HN 1.139 nan 8.190 nan 0.000 0.479 85 G N 3.859 112.662 108.800 0.005 0.000 2.176 85 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 85 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 85 G C 0.332 175.230 174.900 -0.004 0.000 0.986 85 G CA 0.189 45.284 45.100 -0.009 0.000 0.643 85 G HN 0.728 nan 8.290 nan 0.000 0.522 86 K N 1.159 121.571 120.400 0.019 0.000 2.412 86 K HA 0.434 4.754 4.320 -0.000 0.000 0.281 86 K C 0.145 176.764 176.600 0.032 0.000 1.027 86 K CA 0.118 56.430 56.287 0.043 0.000 0.989 86 K CB 0.204 32.753 32.500 0.081 0.000 0.935 86 K HN 0.214 nan 8.250 nan 0.000 0.475 87 K N 2.369 122.800 120.400 0.051 0.000 2.206 87 K HA 0.255 4.575 4.320 -0.000 0.000 0.264 87 K C -1.087 175.604 176.600 0.152 0.000 0.967 87 K CA -0.589 55.743 56.287 0.076 0.000 0.844 87 K CB 2.067 34.596 32.500 0.049 0.000 1.099 87 K HN 0.496 nan 8.250 nan 0.000 0.441 88 T N 2.332 117.041 114.554 0.258 0.000 2.824 88 T HA 0.190 4.540 4.350 -0.000 0.000 0.282 88 T C -0.632 174.264 174.700 0.327 0.000 0.993 88 T CA -0.903 61.375 62.100 0.297 0.000 0.967 88 T CB 1.299 70.383 68.868 0.359 0.000 0.960 88 T HN 0.344 nan 8.240 nan 0.000 0.441 89 E N 1.606 121.976 120.200 0.284 0.000 2.398 89 E HA 0.328 4.677 4.350 -0.000 0.000 0.263 89 E C 0.212 177.074 176.600 0.437 0.000 1.046 89 E CA -0.200 56.389 56.400 0.314 0.000 0.908 89 E CB 0.521 30.361 29.700 0.234 0.000 0.963 89 E HN 0.849 nan 8.360 nan 0.000 0.431 90 C N 0.911 120.416 119.300 0.341 0.000 3.291 90 C HA 0.799 5.259 4.460 -0.000 0.000 0.316 90 C C -0.943 174.179 174.990 0.220 0.000 1.391 90 C CA -1.210 57.883 59.018 0.126 0.000 1.394 90 C CB 0.859 28.563 27.740 -0.060 0.000 1.744 90 C HN 0.639 nan 8.230 nan 0.000 0.461 91 F N 1.512 121.384 119.950 -0.130 0.000 2.539 91 F HA 0.823 5.350 4.527 -0.000 0.000 0.318 91 F C -1.721 174.047 175.800 -0.053 0.000 1.135 91 F CA -1.123 56.758 58.000 -0.197 0.000 0.915 91 F CB 1.248 40.072 39.000 -0.293 0.000 1.176 91 F HN 0.633 nan 8.300 nan 0.000 0.440 92 F N 4.780 123.956 119.950 -1.290 0.000 2.492 92 F HA 0.644 5.171 4.527 -0.000 0.000 0.327 92 F C -0.244 174.568 175.800 -1.647 0.000 1.079 92 F CA -1.112 56.054 58.000 -1.391 0.000 0.967 92 F CB 1.974 40.071 39.000 -1.505 0.000 1.169 92 F HN 0.456 nan 8.300 nan 0.000 0.472 93 R N 2.680 122.420 120.500 -1.268 0.000 2.532 93 R HA 0.574 4.914 4.340 -0.000 0.000 0.297 93 R C -1.879 173.755 176.300 -1.110 0.000 0.984 93 R CA -0.396 55.118 56.100 -0.976 0.000 0.884 93 R CB 1.022 31.078 30.300 -0.407 0.000 1.182 93 R HN 0.517 nan 8.270 nan 0.000 0.442 94 F N 2.064 121.570 119.950 -0.739 0.000 2.425 94 F HA 0.551 5.078 4.527 -0.000 0.000 0.331 94 F C 0.495 175.893 175.800 -0.669 0.000 1.085 94 F CA -0.404 57.022 58.000 -0.957 0.000 1.028 94 F CB 2.158 40.084 39.000 -1.789 0.000 1.177 94 F HN 0.591 nan 8.300 nan 0.000 0.487 95 S N -0.935 114.692 115.700 -0.122 0.000 2.611 95 S HA 0.613 5.083 4.470 -0.000 0.000 0.268 95 S C -0.616 174.162 174.600 0.297 0.000 1.156 95 S CA -0.973 57.327 58.200 0.166 0.000 0.817 95 S CB 1.290 64.619 63.200 0.216 0.000 1.122 95 S HN 0.691 nan 8.310 nan 0.000 0.466 96 T N -1.163 113.545 114.554 0.256 0.000 2.865 96 T HA 0.672 5.022 4.350 -0.000 0.000 0.302 96 T C 0.917 175.566 174.700 -0.084 0.000 1.078 96 T CA -0.086 62.107 62.100 0.154 0.000 0.942 96 T CB 0.170 69.125 68.868 0.145 0.000 1.387 96 T HN 0.630 nan 8.240 nan 0.000 0.557 97 V N -0.295 119.526 119.914 -0.154 0.000 2.950 97 V HA 0.330 4.450 4.120 -0.000 0.000 0.231 97 V C 2.771 178.766 176.094 -0.166 0.000 1.205 97 V CA 0.725 62.801 62.300 -0.373 0.000 1.239 97 V CB -0.962 30.762 31.823 -0.165 0.000 1.050 97 V HN 0.999 nan 8.190 nan 0.000 0.498 98 A N 0.576 123.330 122.820 -0.110 0.000 1.975 98 A HA 0.335 4.655 4.320 -0.000 0.000 0.215 98 A C 1.569 179.097 177.584 -0.092 0.000 1.170 98 A CA 1.042 52.997 52.037 -0.137 0.000 0.656 98 A CB -0.842 18.050 19.000 -0.180 0.000 0.821 98 A HN 0.556 nan 8.150 nan 0.000 0.449 99 G N 0.162 108.934 108.800 -0.048 0.000 2.483 99 G HA2 0.437 4.397 3.960 -0.000 0.000 0.248 99 G HA3 0.437 4.397 3.960 -0.000 0.000 0.248 99 G C -0.258 174.639 174.900 -0.005 0.000 1.248 99 G CA -0.288 44.797 45.100 -0.024 0.000 0.838 99 G HN 0.421 nan 8.290 nan 0.000 0.566 100 E N 0.224 120.420 120.200 -0.006 0.000 2.622 100 E HA 0.277 4.627 4.350 -0.000 0.000 0.255 100 E C 1.805 178.426 176.600 0.034 0.000 1.313 100 E CA -0.549 55.857 56.400 0.011 0.000 1.011 100 E CB 0.628 30.326 29.700 -0.003 0.000 1.173 100 E HN 0.475 nan 8.360 nan 0.000 0.601 101 R N -0.097 120.430 120.500 0.045 0.000 2.196 101 R HA -0.210 4.130 4.340 -0.000 0.000 0.259 101 R C 1.338 177.667 176.300 0.048 0.000 1.154 101 R CA 1.839 57.975 56.100 0.060 0.000 0.976 101 R CB -0.461 29.877 30.300 0.064 0.000 0.888 101 R HN 0.598 nan 8.270 nan 0.000 0.453 102 G N -0.408 108.409 108.800 0.029 0.000 3.690 102 G HA2 0.088 4.048 3.960 -0.000 0.000 0.283 102 G HA3 0.088 4.048 3.960 -0.000 0.000 0.283 102 G C -0.130 174.780 174.900 0.017 0.000 1.057 102 G CA -0.105 45.006 45.100 0.018 0.000 0.821 102 G HN 0.303 nan 8.290 nan 0.000 0.526 103 S N -0.058 115.656 115.700 0.024 0.000 2.624 103 S HA 0.708 5.178 4.470 -0.000 0.000 0.263 103 S C 0.573 175.191 174.600 0.029 0.000 1.287 103 S CA -0.009 58.203 58.200 0.019 0.000 0.990 103 S CB 1.689 64.897 63.200 0.014 0.000 0.950 103 S HN 0.668 nan 8.310 nan 0.000 0.561 104 A N 0.725 123.560 122.820 0.024 0.000 2.371 104 A HA 0.364 4.684 4.320 -0.000 0.000 0.257 104 A C 0.679 178.288 177.584 0.043 0.000 1.089 104 A CA -0.540 51.512 52.037 0.026 0.000 0.794 104 A CB -0.157 18.852 19.000 0.015 0.000 1.029 104 A HN 0.885 nan 8.150 nan 0.000 0.488 105 D N 1.390 121.811 120.400 0.035 0.000 2.149 105 D HA 0.015 4.655 4.640 -0.000 0.000 0.201 105 D C 1.162 177.470 176.300 0.013 0.000 0.972 105 D CA 1.897 55.916 54.000 0.031 0.000 0.835 105 D CB -0.090 40.690 40.800 -0.033 0.000 0.966 105 D HN 0.612 nan 8.370 nan 0.000 0.476 106 A N 1.111 123.934 122.820 0.005 0.000 3.078 106 A HA 0.459 4.779 4.320 -0.000 0.000 0.279 106 A C 0.212 177.820 177.584 0.040 0.000 1.594 106 A CA -0.382 51.662 52.037 0.011 0.000 1.301 106 A CB -0.585 18.415 19.000 -0.000 0.000 1.162 106 A HN 0.029 nan 8.150 nan 0.000 0.585 107 V N -1.597 118.354 119.914 0.062 0.000 3.141 107 V HA 0.657 4.777 4.120 -0.000 0.000 0.312 107 V C -0.083 176.073 176.094 0.104 0.000 1.157 107 V CA -1.468 60.875 62.300 0.073 0.000 1.041 107 V CB 1.593 33.453 31.823 0.062 0.000 1.071 107 V HN 0.581 nan 8.190 nan 0.000 0.441 108 R N 1.305 121.872 120.500 0.112 0.000 2.216 108 R HA 0.611 4.951 4.340 -0.000 0.000 0.332 108 R C -1.302 175.099 176.300 0.168 0.000 1.056 108 R CA 0.118 56.307 56.100 0.148 0.000 0.901 108 R CB 0.123 30.516 30.300 0.155 0.000 1.039 108 R HN 1.006 nan 8.270 nan 0.000 0.456 109 D N 3.870 124.395 120.400 0.209 0.000 2.728 109 D HA 0.265 4.905 4.640 -0.000 0.000 0.249 109 D C -2.833 173.645 176.300 0.297 0.000 1.225 109 D CA -1.396 52.745 54.000 0.236 0.000 0.748 109 D CB 2.109 43.007 40.800 0.163 0.000 1.326 109 D HN 0.214 nan 8.370 nan 0.000 0.426 110 P HA 0.261 nan 4.420 nan 0.000 0.269 110 P C -0.686 176.816 177.300 0.337 0.000 1.217 110 P CA -0.258 63.069 63.100 0.377 0.000 0.783 110 P CB 0.486 32.459 31.700 0.455 0.000 0.898 111 R N 1.068 121.793 120.500 0.375 0.000 2.494 111 R HA 0.524 4.864 4.340 -0.000 0.000 0.305 111 R C 0.392 176.926 176.300 0.389 0.000 0.959 111 R CA -0.708 55.622 56.100 0.382 0.000 0.864 111 R CB 1.382 31.942 30.300 0.434 0.000 1.159 111 R HN 0.607 nan 8.270 nan 0.000 0.446 112 G N 0.924 109.959 108.800 0.392 0.000 2.527 112 G HA2 0.295 4.255 3.960 -0.000 0.000 0.248 112 G HA3 0.295 4.255 3.960 -0.000 0.000 0.248 112 G C -0.895 174.062 174.900 0.096 0.000 1.231 112 G CA -0.065 45.177 45.100 0.236 0.000 0.838 112 G HN 0.462 nan 8.290 nan 0.000 0.570 113 F N 1.886 121.669 119.950 -0.279 0.000 2.708 113 F HA 0.550 5.077 4.527 -0.000 0.000 0.344 113 F C 0.393 175.662 175.800 -0.886 0.000 1.447 113 F CA -1.062 56.671 58.000 -0.445 0.000 1.140 113 F CB 0.576 39.411 39.000 -0.275 0.000 1.657 113 F HN 0.650 nan 8.300 nan 0.000 0.598 114 A N 4.305 126.509 122.820 -1.027 0.000 2.289 114 A HA 0.779 5.099 4.320 -0.000 0.000 0.298 114 A C -0.500 176.065 177.584 -1.698 0.000 1.208 114 A CA -0.242 50.940 52.037 -1.425 0.000 0.845 114 A CB 0.417 18.248 19.000 -1.949 0.000 1.125 114 A HN 0.574 nan 8.150 nan 0.000 0.517 115 M N 2.604 121.367 119.600 -1.394 0.000 2.326 115 M HA 0.403 4.883 4.480 -0.000 0.000 0.306 115 M C -0.419 175.403 176.300 -0.798 0.000 1.054 115 M CA -0.209 54.250 55.300 -1.402 0.000 0.922 115 M CB 2.377 33.873 32.600 -1.840 0.000 1.632 115 M HN 0.691 nan 8.290 nan 0.000 0.436 116 K N 3.129 123.184 120.400 -0.575 0.000 2.450 116 K HA 0.508 4.828 4.320 -0.000 0.000 0.257 116 K C -2.097 174.032 176.600 -0.785 0.000 0.953 116 K CA -0.423 55.547 56.287 -0.528 0.000 0.844 116 K CB 1.212 33.464 32.500 -0.413 0.000 1.103 116 K HN 0.629 nan 8.250 nan 0.000 0.429 117 Y N 3.013 123.078 120.300 -0.392 0.000 2.335 117 Y HA 0.263 4.813 4.550 -0.000 0.000 0.338 117 Y C -0.768 175.032 175.900 -0.167 0.000 0.977 117 Y CA -0.821 57.146 58.100 -0.221 0.000 1.114 117 Y CB 1.094 39.504 38.460 -0.084 0.000 1.182 117 Y HN 0.428 nan 8.280 nan 0.000 0.463 118 Y N 2.147 122.557 120.300 0.184 0.000 2.714 118 Y HA 0.203 4.753 4.550 -0.000 0.000 0.333 118 Y C 0.932 176.896 175.900 0.106 0.000 1.220 118 Y CA -1.019 57.143 58.100 0.103 0.000 1.513 118 Y CB -0.094 38.404 38.460 0.063 0.000 1.435 118 Y HN 0.548 nan 8.280 nan 0.000 0.489 119 T N -2.649 112.032 114.554 0.211 0.000 2.847 119 T HA 0.203 4.553 4.350 -0.000 0.000 0.279 119 T C 1.002 175.765 174.700 0.105 0.000 0.984 119 T CA -0.682 61.500 62.100 0.136 0.000 0.988 119 T CB 1.125 70.032 68.868 0.065 0.000 1.040 119 T HN 0.607 nan 8.240 nan 0.000 0.528 120 E N -0.095 120.148 120.200 0.071 0.000 2.418 120 E HA -0.026 4.323 4.350 -0.000 0.000 0.197 120 E C 0.912 177.542 176.600 0.051 0.000 1.026 120 E CA 0.682 57.117 56.400 0.058 0.000 0.862 120 E CB 0.122 29.849 29.700 0.045 0.000 0.799 120 E HN 0.704 nan 8.360 nan 0.000 0.518 121 E N -0.013 120.210 120.200 0.040 0.000 2.869 121 E HA 0.278 4.628 4.350 -0.000 0.000 0.207 121 E C -0.151 176.473 176.600 0.041 0.000 0.986 121 E CA -0.279 56.142 56.400 0.034 0.000 1.131 121 E CB 1.326 31.030 29.700 0.007 0.000 1.098 121 E HN 0.182 nan 8.360 nan 0.000 0.459 122 G N 1.355 110.193 108.800 0.063 0.000 2.428 122 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.681 122 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.681 122 G C -1.098 173.855 174.900 0.089 0.000 1.340 122 G CA -1.196 43.944 45.100 0.067 0.000 0.915 122 G HN 0.051 nan 8.290 nan 0.000 0.645 123 N N -0.112 118.630 118.700 0.070 0.000 2.442 123 N HA 0.348 5.088 4.740 -0.000 0.000 0.265 123 N C -0.493 175.089 175.510 0.119 0.000 1.138 123 N CA -0.090 52.993 53.050 0.054 0.000 0.956 123 N CB 0.897 39.358 38.487 -0.044 0.000 1.067 123 N HN 0.595 nan 8.380 nan 0.000 0.474 124 W N 3.575 124.838 121.300 -0.060 0.000 2.308 124 W HA 0.286 4.946 4.660 -0.000 0.000 0.311 124 W C -1.019 175.474 176.519 -0.044 0.000 1.088 124 W CA -0.918 56.394 57.345 -0.055 0.000 1.309 124 W CB 0.280 29.682 29.460 -0.098 0.000 1.229 124 W HN 0.341 nan 8.180 nan 0.000 0.427 125 D N 6.033 126.383 120.400 -0.084 0.000 2.274 125 D HA 0.184 4.824 4.640 -0.000 0.000 0.239 125 D C -0.968 175.026 176.300 -0.511 0.000 1.104 125 D CA -0.317 53.517 54.000 -0.275 0.000 0.840 125 D CB 1.755 42.520 40.800 -0.059 0.000 1.100 125 D HN 0.340 nan 8.370 nan 0.000 0.477 126 L N 4.133 124.877 121.223 -0.798 0.000 2.337 126 L HA 0.260 4.600 4.340 -0.000 0.000 0.269 126 L C -1.046 175.440 176.870 -0.640 0.000 1.018 126 L CA -0.691 53.670 54.840 -0.798 0.000 0.876 126 L CB 1.298 42.659 42.059 -1.164 0.000 1.236 126 L HN 0.068 nan 8.230 nan 0.000 0.436 127 V N 5.594 125.232 119.914 -0.460 0.000 2.258 127 V HA 0.578 4.698 4.120 -0.000 0.000 0.258 127 V C 1.056 176.931 176.094 -0.364 0.000 1.121 127 V CA -0.072 61.927 62.300 -0.501 0.000 0.942 127 V CB 0.029 31.556 31.823 -0.494 0.000 1.170 127 V HN 0.807 nan 8.190 nan 0.000 0.487 128 G N 3.251 111.814 108.800 -0.394 0.000 2.531 128 G HA2 0.570 4.530 3.960 -0.000 0.000 0.313 128 G HA3 0.570 4.530 3.960 -0.000 0.000 0.313 128 G C -0.589 174.229 174.900 -0.138 0.000 1.238 128 G CA -0.519 44.437 45.100 -0.241 0.000 0.994 128 G HN 0.510 nan 8.290 nan 0.000 0.493 129 N N -1.147 117.527 118.700 -0.043 0.000 2.761 129 N HA 0.210 4.950 4.740 -0.000 0.000 0.283 129 N C 0.212 175.829 175.510 0.177 0.000 1.377 129 N CA -0.749 52.364 53.050 0.104 0.000 0.791 129 N CB 1.459 40.007 38.487 0.101 0.000 1.540 129 N HN 0.516 nan 8.380 nan 0.000 0.539 130 N N -0.996 117.893 118.700 0.314 0.000 2.362 130 N HA 0.006 4.746 4.740 -0.000 0.000 0.211 130 N C -0.498 175.315 175.510 0.505 0.000 1.170 130 N CA 0.023 53.345 53.050 0.452 0.000 0.828 130 N CB 0.009 38.805 38.487 0.515 0.000 1.034 130 N HN 0.389 nan 8.380 nan 0.000 0.475 131 T N -0.259 114.322 114.554 0.046 0.000 2.909 131 T HA 0.386 4.736 4.350 -0.000 0.000 0.299 131 T C -2.434 171.493 174.700 -1.287 0.000 1.073 131 T CA -1.713 59.798 62.100 -0.981 0.000 0.999 131 T CB 2.233 70.444 68.868 -1.095 0.000 1.098 131 T HN -0.183 nan 8.240 nan 0.000 0.477 132 P HA 0.123 nan 4.420 nan 0.000 0.231 132 P C 0.465 177.164 177.300 -1.002 0.000 1.168 132 P CA 0.439 62.623 63.100 -1.526 0.000 0.779 132 P CB -0.053 30.699 31.700 -1.579 0.000 0.844 133 V N -4.465 114.811 119.914 -1.063 0.000 3.155 133 V HA 0.696 4.816 4.120 -0.000 0.000 0.313 133 V C -0.574 175.200 176.094 -0.533 0.000 1.162 133 V CA -1.308 60.520 62.300 -0.786 0.000 1.048 133 V CB 1.963 33.196 31.823 -0.983 0.000 1.092 133 V HN -0.102 nan 8.190 nan 0.000 0.447 134 F N -1.100 118.498 119.950 -0.585 0.000 2.706 134 F HA 0.640 5.167 4.527 -0.000 0.000 0.328 134 F C 0.393 175.897 175.800 -0.493 0.000 1.123 134 F CA -0.943 56.748 58.000 -0.514 0.000 0.978 134 F CB 2.165 41.014 39.000 -0.252 0.000 1.404 134 F HN 0.449 nan 8.300 nan 0.000 0.497 135 F N 1.924 121.327 119.950 -0.913 0.000 2.615 135 F HA 0.196 4.723 4.527 -0.000 0.000 0.297 135 F C 0.418 176.026 175.800 -0.321 0.000 1.124 135 F CA 0.409 58.007 58.000 -0.670 0.000 1.451 135 F CB 0.026 38.410 39.000 -1.026 0.000 1.103 135 F HN 0.099 nan 8.300 nan 0.000 0.569 136 I N -2.114 118.480 120.570 0.039 0.000 3.042 136 I HA 0.511 4.681 4.170 -0.000 0.000 0.310 136 I C 0.408 176.571 176.117 0.078 0.000 1.117 136 I CA -1.097 60.265 61.300 0.104 0.000 1.003 136 I CB 2.364 40.526 38.000 0.270 0.000 1.228 136 I HN -0.046 nan 8.210 nan 0.000 0.443 137 R N 0.122 120.600 120.500 -0.038 0.000 2.541 137 R HA 0.394 4.734 4.340 -0.000 0.000 0.332 137 R C -0.762 175.540 176.300 0.003 0.000 0.951 137 R CA -0.365 55.673 56.100 -0.102 0.000 1.136 137 R CB 0.457 30.506 30.300 -0.419 0.000 1.449 137 R HN 0.682 nan 8.270 nan 0.000 0.531 138 D N 0.533 120.977 120.400 0.073 0.000 2.629 138 D HA 0.333 4.973 4.640 -0.000 0.000 0.250 138 D C 0.563 176.964 176.300 0.168 0.000 1.126 138 D CA -0.348 53.745 54.000 0.155 0.000 0.852 138 D CB 2.260 43.168 40.800 0.179 0.000 1.335 138 D HN 0.076 nan 8.370 nan 0.000 0.518 139 A N 4.328 127.234 122.820 0.144 0.000 2.024 139 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 139 A C 2.157 179.847 177.584 0.176 0.000 1.164 139 A CA 0.805 52.926 52.037 0.140 0.000 0.643 139 A CB -0.489 18.555 19.000 0.073 0.000 0.806 139 A HN 0.774 nan 8.150 nan 0.000 0.451 140 I N -1.084 119.574 120.570 0.147 0.000 2.530 140 I HA -0.211 3.959 4.170 -0.000 0.000 0.257 140 I C 1.369 177.580 176.117 0.156 0.000 1.179 140 I CA 1.214 62.594 61.300 0.132 0.000 1.440 140 I CB 0.067 38.124 38.000 0.095 0.000 1.087 140 I HN 0.120 nan 8.210 nan 0.000 0.440 141 K N -0.154 120.374 120.400 0.212 0.000 2.426 141 K HA -0.034 4.286 4.320 -0.000 0.000 0.193 141 K C 1.601 178.365 176.600 0.273 0.000 1.028 141 K CA 0.443 56.886 56.287 0.259 0.000 1.047 141 K CB -0.464 32.245 32.500 0.348 0.000 0.821 141 K HN 0.305 nan 8.250 nan 0.000 0.513 142 F N 2.801 122.831 119.950 0.133 0.000 2.095 142 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 142 F C -0.891 174.900 175.800 -0.016 0.000 1.104 142 F CA 1.464 59.548 58.000 0.141 0.000 1.232 142 F CB -0.546 38.525 39.000 0.117 0.000 0.987 142 F HN 0.057 nan 8.300 nan 0.000 0.475 143 P HA -0.131 nan 4.420 nan 0.000 0.218 143 P C 0.935 177.822 177.300 -0.688 0.000 1.149 143 P CA 1.683 64.520 63.100 -0.440 0.000 0.817 143 P CB -0.067 31.439 31.700 -0.322 0.000 0.785 144 D N -1.206 118.960 120.400 -0.391 0.000 2.097 144 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 144 D C 1.824 177.687 176.300 -0.728 0.000 0.984 144 D CA 0.983 54.752 54.000 -0.386 0.000 0.826 144 D CB -0.785 40.001 40.800 -0.023 0.000 0.973 144 D HN 0.190 nan 8.370 nan 0.000 0.460 145 F N 1.849 121.207 119.950 -0.985 0.000 2.095 145 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 145 F C 2.170 177.423 175.800 -0.912 0.000 1.104 145 F CA 1.182 58.353 58.000 -1.381 0.000 1.232 145 F CB -0.000 38.531 39.000 -0.782 0.000 0.987 145 F HN -0.193 nan 8.300 nan 0.000 0.475 146 I N 0.584 120.460 120.570 -1.156 0.000 2.226 146 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 146 I C 2.394 178.109 176.117 -0.670 0.000 1.100 146 I CA 1.689 62.366 61.300 -1.039 0.000 1.374 146 I CB -1.850 35.609 38.000 -0.902 0.000 1.057 146 I HN 0.355 nan 8.210 nan 0.000 0.413 147 H N 0.453 119.170 119.070 -0.589 0.000 2.352 147 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 147 H C 2.255 177.289 175.328 -0.490 0.000 1.097 147 H CA 1.904 57.690 56.048 -0.437 0.000 1.311 147 H CB 0.082 29.654 29.762 -0.316 0.000 1.377 147 H HN 0.442 nan 8.280 nan 0.000 0.504 148 T N -1.150 113.097 114.554 -0.511 0.000 2.995 148 T HA -0.096 4.253 4.350 -0.000 0.000 0.269 148 T C 1.759 176.074 174.700 -0.642 0.000 1.091 148 T CA 0.632 62.412 62.100 -0.534 0.000 1.128 148 T CB 0.103 68.628 68.868 -0.572 0.000 0.891 148 T HN 0.257 nan 8.240 nan 0.000 0.492 149 Q N 0.611 119.921 119.800 -0.817 0.000 2.432 149 Q HA 0.251 4.591 4.340 -0.000 0.000 0.205 149 Q C 0.968 176.672 176.000 -0.493 0.000 0.945 149 Q CA 0.613 55.962 55.803 -0.756 0.000 0.924 149 Q CB 0.283 28.428 28.738 -0.988 0.000 1.016 149 Q HN 0.643 nan 8.270 nan 0.000 0.503 150 K N 0.061 120.214 120.400 -0.412 0.000 2.264 150 K HA 0.402 4.722 4.320 -0.000 0.000 0.272 150 K C 0.116 176.571 176.600 -0.242 0.000 1.003 150 K CA -0.782 55.333 56.287 -0.288 0.000 1.266 150 K CB 0.706 33.059 32.500 -0.245 0.000 1.820 150 K HN -0.156 nan 8.250 nan 0.000 0.818 151 R N 1.842 122.224 120.500 -0.196 0.000 2.404 151 R HA 0.081 4.421 4.340 -0.000 0.000 0.291 151 R C -0.411 175.791 176.300 -0.164 0.000 1.025 151 R CA -0.495 55.508 56.100 -0.161 0.000 0.991 151 R CB 0.597 30.820 30.300 -0.128 0.000 1.053 151 R HN 0.553 nan 8.270 nan 0.000 0.479 152 D N 4.200 124.520 120.400 -0.135 0.000 2.583 152 D HA -0.051 4.589 4.640 -0.000 0.000 0.232 152 D C -1.270 174.961 176.300 -0.114 0.000 1.128 152 D CA -0.928 53.004 54.000 -0.114 0.000 0.859 152 D CB 1.089 41.844 40.800 -0.075 0.000 1.169 152 D HN 0.287 nan 8.370 nan 0.000 0.481 153 P HA -0.148 nan 4.420 nan 0.000 0.222 153 P C 1.063 178.311 177.300 -0.086 0.000 1.147 153 P CA 1.069 64.093 63.100 -0.125 0.000 0.790 153 P CB 0.335 31.954 31.700 -0.136 0.000 0.780 154 Q N 0.014 119.774 119.800 -0.067 0.000 2.274 154 Q HA -0.035 4.305 4.340 -0.000 0.000 0.198 154 Q C 2.006 177.981 176.000 -0.041 0.000 0.955 154 Q CA 1.698 57.473 55.803 -0.047 0.000 0.859 154 Q CB -0.175 28.542 28.738 -0.034 0.000 0.956 154 Q HN 0.211 nan 8.270 nan 0.000 0.516 155 T N -2.077 112.453 114.554 -0.040 0.000 3.067 155 T HA 0.019 4.369 4.350 -0.000 0.000 0.261 155 T C 0.739 175.415 174.700 -0.040 0.000 1.110 155 T CA 0.792 62.872 62.100 -0.033 0.000 1.113 155 T CB -0.097 68.757 68.868 -0.024 0.000 0.917 155 T HN 0.495 nan 8.240 nan 0.000 0.499 156 N N 0.097 118.763 118.700 -0.056 0.000 2.741 156 N HA -0.122 4.618 4.740 -0.000 0.000 0.250 156 N C -0.901 174.572 175.510 -0.061 0.000 1.115 156 N CA 0.542 53.554 53.050 -0.064 0.000 0.724 156 N CB -2.001 36.455 38.487 -0.053 0.000 1.090 156 N HN 0.664 nan 8.380 nan 0.000 0.558 157 L N -0.455 120.733 121.223 -0.059 0.000 2.330 157 L HA 0.659 4.999 4.340 -0.000 0.000 0.271 157 L C -1.866 174.953 176.870 -0.084 0.000 1.013 157 L CA -2.169 52.636 54.840 -0.057 0.000 0.816 157 L CB 1.312 43.353 42.059 -0.030 0.000 1.287 157 L HN -0.143 nan 8.230 nan 0.000 0.435 158 P HA -0.007 nan 4.420 nan 0.000 0.267 158 P C -1.126 176.100 177.300 -0.123 0.000 1.200 158 P CA 0.056 63.059 63.100 -0.161 0.000 0.772 158 P CB 0.351 31.941 31.700 -0.184 0.000 0.855 159 N N 1.422 120.024 118.700 -0.164 0.000 2.519 159 N HA 0.114 4.854 4.740 -0.000 0.000 0.286 159 N C 0.305 175.771 175.510 -0.073 0.000 1.079 159 N CA -0.306 52.712 53.050 -0.054 0.000 0.878 159 N CB 0.456 38.915 38.487 -0.047 0.000 1.375 159 N HN 0.275 nan 8.380 nan 0.000 0.514 160 H N 1.355 120.423 119.070 -0.004 0.000 2.457 160 H HA 0.012 4.568 4.556 -0.000 0.000 0.294 160 H C 0.654 176.099 175.328 0.195 0.000 1.064 160 H CA 1.266 57.375 56.048 0.101 0.000 1.330 160 H CB 0.541 30.439 29.762 0.227 0.000 1.395 160 H HN 0.566 nan 8.280 nan 0.000 0.541 161 D N 0.032 120.599 120.400 0.279 0.000 2.117 161 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 161 D C 2.065 178.453 176.300 0.146 0.000 0.987 161 D CA 1.050 55.205 54.000 0.258 0.000 0.829 161 D CB -0.124 40.829 40.800 0.254 0.000 0.961 161 D HN 0.379 nan 8.370 nan 0.000 0.460 162 M N -0.037 119.579 119.600 0.027 0.000 2.067 162 M HA -0.146 4.333 4.480 -0.000 0.000 0.260 162 M C 2.397 178.595 176.300 -0.170 0.000 1.069 162 M CA 0.899 56.155 55.300 -0.073 0.000 1.117 162 M CB -0.402 32.104 32.600 -0.156 0.000 1.334 162 M HN -0.098 nan 8.290 nan 0.000 0.407 163 V N -0.653 119.063 119.914 -0.329 0.000 2.252 163 V HA -0.294 3.825 4.120 -0.000 0.000 0.249 163 V C 1.785 177.523 176.094 -0.594 0.000 1.056 163 V CA 2.284 64.151 62.300 -0.723 0.000 1.022 163 V CB -0.686 30.615 31.823 -0.870 0.000 0.641 163 V HN 0.576 nan 8.190 nan 0.000 0.445 164 W N -0.623 120.658 121.300 -0.032 0.000 2.737 164 W HA 0.029 4.689 4.660 -0.000 0.000 0.262 164 W C 2.241 178.842 176.519 0.138 0.000 1.282 164 W CA 0.569 58.013 57.345 0.165 0.000 1.386 164 W CB -0.248 29.346 29.460 0.224 0.000 1.099 164 W HN 0.269 nan 8.180 nan 0.000 0.621 165 D N 0.318 120.876 120.400 0.265 0.000 2.104 165 D HA -0.275 4.365 4.640 -0.000 0.000 0.194 165 D C 1.822 178.211 176.300 0.149 0.000 0.994 165 D CA 1.449 55.548 54.000 0.165 0.000 0.830 165 D CB -0.498 40.356 40.800 0.089 0.000 0.959 165 D HN 0.122 nan 8.370 nan 0.000 0.452 166 F N -0.389 119.543 119.950 -0.030 0.000 2.102 166 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 166 F C 1.992 177.858 175.800 0.110 0.000 1.105 166 F CA 1.364 59.344 58.000 -0.033 0.000 1.239 166 F CB -0.260 38.638 39.000 -0.170 0.000 0.991 166 F HN 0.033 nan 8.300 nan 0.000 0.474 167 W N 0.939 122.311 121.300 0.119 0.000 2.358 167 W HA -0.148 4.512 4.660 -0.000 0.000 0.303 167 W C 3.080 179.619 176.519 0.033 0.000 1.208 167 W CA 1.769 59.137 57.345 0.038 0.000 1.274 167 W CB -1.659 27.829 29.460 0.047 0.000 1.138 167 W HN 0.251 nan 8.180 nan 0.000 0.515 168 S N -0.196 115.731 115.700 0.378 0.000 2.399 168 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 168 S C 1.397 176.121 174.600 0.207 0.000 1.022 168 S CA 1.198 59.585 58.200 0.311 0.000 0.983 168 S CB -0.666 62.672 63.200 0.230 0.000 0.803 168 S HN 0.230 nan 8.310 nan 0.000 0.480 169 N N 0.739 119.459 118.700 0.033 0.000 2.336 169 N HA 0.161 4.901 4.740 -0.000 0.000 0.189 169 N C -0.587 174.786 175.510 -0.228 0.000 1.113 169 N CA 0.325 53.329 53.050 -0.076 0.000 0.858 169 N CB 0.987 39.415 38.487 -0.098 0.000 0.970 169 N HN 0.277 nan 8.380 nan 0.000 0.471 170 V N 2.570 122.295 119.914 -0.315 0.000 2.462 170 V HA 0.181 4.301 4.120 -0.000 0.000 0.257 170 V C -1.877 173.956 176.094 -0.435 0.000 0.944 170 V CA -0.930 61.109 62.300 -0.436 0.000 0.903 170 V CB 1.924 33.354 31.823 -0.655 0.000 1.128 170 V HN -0.091 nan 8.190 nan 0.000 0.486 171 P HA -0.129 nan 4.420 nan 0.000 0.225 171 P C 1.405 178.244 177.300 -0.767 0.000 1.148 171 P CA 0.926 63.504 63.100 -0.871 0.000 0.779 171 P CB 0.342 31.317 31.700 -1.208 0.000 0.780 172 E N 0.813 120.569 120.200 -0.741 0.000 2.333 172 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 172 E C 1.530 177.995 176.600 -0.226 0.000 1.007 172 E CA 1.369 57.572 56.400 -0.328 0.000 0.845 172 E CB -1.090 28.484 29.700 -0.210 0.000 0.766 172 E HN 0.350 nan 8.360 nan 0.000 0.507 173 S N 0.715 116.273 115.700 -0.236 0.000 2.500 173 S HA -0.125 4.345 4.470 -0.000 0.000 0.239 173 S C 1.907 176.391 174.600 -0.192 0.000 0.989 173 S CA 0.651 58.752 58.200 -0.164 0.000 0.951 173 S CB -0.442 62.717 63.200 -0.068 0.000 0.759 173 S HN 0.211 nan 8.310 nan 0.000 0.523 174 L N 0.672 121.807 121.223 -0.146 0.000 2.042 174 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 174 L C 2.259 179.190 176.870 0.102 0.000 1.076 174 L CA 1.714 56.546 54.840 -0.014 0.000 0.749 174 L CB -1.280 40.811 42.059 0.053 0.000 0.893 174 L HN 0.360 nan 8.230 nan 0.000 0.432 175 Y N 0.151 120.399 120.300 -0.086 0.000 2.097 175 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 175 Y C 2.785 178.567 175.900 -0.197 0.000 1.152 175 Y CA 2.149 60.191 58.100 -0.096 0.000 1.136 175 Y CB -0.655 37.697 38.460 -0.180 0.000 0.975 175 Y HN 0.396 nan 8.280 nan 0.000 0.498 176 Q N -0.201 119.461 119.800 -0.230 0.000 2.230 176 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 176 Q C 2.142 177.918 176.000 -0.373 0.000 0.963 176 Q CA 1.452 56.897 55.803 -0.597 0.000 0.866 176 Q CB -0.559 27.358 28.738 -1.368 0.000 0.931 176 Q HN 0.344 nan 8.270 nan 0.000 0.452 177 V N -0.097 119.686 119.914 -0.219 0.000 2.295 177 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 177 V C 2.072 178.270 176.094 0.172 0.000 1.049 177 V CA 2.248 64.469 62.300 -0.133 0.000 1.024 177 V CB -0.949 30.685 31.823 -0.314 0.000 0.648 177 V HN 0.433 nan 8.190 nan 0.000 0.447 178 T N -0.823 113.914 114.554 0.305 0.000 2.788 178 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 178 T C 1.537 176.476 174.700 0.398 0.000 1.044 178 T CA 1.633 63.997 62.100 0.440 0.000 1.139 178 T CB -0.302 68.900 68.868 0.558 0.000 0.867 178 T HN 0.703 nan 8.240 nan 0.000 0.454 179 W N 1.330 122.676 121.300 0.077 0.000 2.407 179 W HA -0.032 4.628 4.660 -0.000 0.000 0.305 179 W C 2.115 178.671 176.519 0.061 0.000 1.196 179 W CA 0.405 57.737 57.345 -0.020 0.000 1.311 179 W CB -0.822 28.441 29.460 -0.328 0.000 1.135 179 W HN 0.055 nan 8.180 nan 0.000 0.514 180 V N 2.010 122.112 119.914 0.314 0.000 2.626 180 V HA -0.261 3.859 4.120 -0.000 0.000 0.252 180 V C 2.120 178.349 176.094 0.225 0.000 1.067 180 V CA 1.608 64.084 62.300 0.294 0.000 1.081 180 V CB -0.323 31.731 31.823 0.385 0.000 0.686 180 V HN 0.064 nan 8.190 nan 0.000 0.468 181 M N -0.276 119.456 119.600 0.220 0.000 2.495 181 M HA 0.161 4.641 4.480 -0.000 0.000 0.237 181 M C 1.249 177.615 176.300 0.110 0.000 1.131 181 M CA 0.436 55.860 55.300 0.208 0.000 1.032 181 M CB -0.549 32.225 32.600 0.289 0.000 1.513 181 M HN 0.586 nan 8.290 nan 0.000 0.488 182 S N -0.089 115.645 115.700 0.056 0.000 2.607 182 S HA 0.171 4.641 4.470 -0.000 0.000 0.272 182 S C 0.823 175.342 174.600 -0.136 0.000 1.166 182 S CA -0.431 57.728 58.200 -0.069 0.000 1.021 182 S CB 0.830 63.982 63.200 -0.080 0.000 1.113 182 S HN 0.140 nan 8.310 nan 0.000 0.531 183 D N 0.368 120.611 120.400 -0.260 0.000 2.263 183 D HA -0.008 4.632 4.640 -0.000 0.000 0.208 183 D C 1.951 178.146 176.300 -0.174 0.000 0.971 183 D CA 0.535 54.327 54.000 -0.346 0.000 0.867 183 D CB -0.235 40.153 40.800 -0.686 0.000 0.929 183 D HN 0.330 nan 8.370 nan 0.000 0.492 184 R N 0.408 120.770 120.500 -0.230 0.000 2.200 184 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 184 R C 2.158 178.473 176.300 0.024 0.000 1.127 184 R CA 0.900 56.876 56.100 -0.207 0.000 0.989 184 R CB -1.005 28.808 30.300 -0.812 0.000 0.869 184 R HN 0.235 nan 8.270 nan 0.000 0.459 185 G N 0.660 109.489 108.800 0.049 0.000 2.443 185 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.219 185 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.219 185 G C 0.780 175.780 174.900 0.166 0.000 1.131 185 G CA 0.246 45.436 45.100 0.151 0.000 0.775 185 G HN 0.257 nan 8.290 nan 0.000 0.547 186 I N 1.782 122.437 120.570 0.142 0.000 2.493 186 I HA 0.267 4.437 4.170 -0.000 0.000 0.279 186 I C -2.597 173.612 176.117 0.153 0.000 1.045 186 I CA -2.250 59.136 61.300 0.144 0.000 1.106 186 I CB 2.535 40.608 38.000 0.121 0.000 1.216 186 I HN -0.153 nan 8.210 nan 0.000 0.459 187 P HA 0.088 nan 4.420 nan 0.000 0.271 187 P C 0.536 177.894 177.300 0.097 0.000 1.218 187 P CA -0.365 62.837 63.100 0.169 0.000 0.780 187 P CB 1.451 33.286 31.700 0.225 0.000 0.901 188 K N 1.349 121.790 120.400 0.068 0.000 2.089 188 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 188 K C 0.706 177.320 176.600 0.022 0.000 1.048 188 K CA 1.744 58.020 56.287 -0.017 0.000 0.926 188 K CB -0.010 32.378 32.500 -0.187 0.000 0.714 188 K HN 0.732 nan 8.250 nan 0.000 0.448 189 S N -3.162 112.610 115.700 0.121 0.000 2.636 189 S HA 0.204 4.674 4.470 -0.000 0.000 0.268 189 S C 0.480 175.101 174.600 0.035 0.000 1.159 189 S CA -0.932 57.275 58.200 0.012 0.000 0.815 189 S CB -0.151 63.132 63.200 0.138 0.000 1.130 189 S HN 0.101 nan 8.310 nan 0.000 0.471 190 F N 0.962 120.906 119.950 -0.010 0.000 2.333 190 F HA 0.051 4.578 4.527 -0.000 0.000 0.300 190 F C 2.563 178.265 175.800 -0.164 0.000 1.083 190 F CA 0.568 58.424 58.000 -0.241 0.000 1.395 190 F CB -0.136 38.504 39.000 -0.601 0.000 1.056 190 F HN 0.381 nan 8.300 nan 0.000 0.529 191 R N -0.708 119.826 120.500 0.057 0.000 2.276 191 R HA -0.040 4.300 4.340 -0.000 0.000 0.203 191 R C 0.201 176.272 176.300 -0.381 0.000 1.017 191 R CA 0.731 56.731 56.100 -0.166 0.000 1.010 191 R CB -0.339 29.741 30.300 -0.366 0.000 0.900 191 R HN 0.388 nan 8.270 nan 0.000 0.469 192 H N -0.119 119.019 119.070 0.114 0.000 2.472 192 H HA 0.231 4.787 4.556 -0.000 0.000 0.287 192 H C -0.013 175.430 175.328 0.191 0.000 1.112 192 H CA -0.349 55.757 56.048 0.096 0.000 1.021 192 H CB 0.286 30.078 29.762 0.050 0.000 1.635 192 H HN 0.096 nan 8.280 nan 0.000 0.559 193 M N -1.724 118.102 119.600 0.376 0.000 2.619 193 M HA 0.542 5.022 4.480 -0.000 0.000 0.297 193 M C -1.472 175.192 176.300 0.606 0.000 1.229 193 M CA -1.100 54.469 55.300 0.449 0.000 0.860 193 M CB 2.666 35.541 32.600 0.459 0.000 1.741 193 M HN -0.253 nan 8.290 nan 0.000 0.462 194 D N 0.869 121.558 120.400 0.482 0.000 2.388 194 D HA 0.717 5.357 4.640 -0.000 0.000 0.254 194 D C -0.351 175.903 176.300 -0.076 0.000 1.111 194 D CA 0.127 54.314 54.000 0.312 0.000 0.993 194 D CB 1.856 42.756 40.800 0.166 0.000 1.118 194 D HN 0.865 nan 8.370 nan 0.000 0.502 195 G N -0.481 107.836 108.800 -0.806 0.000 2.498 195 G HA2 0.661 4.621 3.960 -0.000 0.000 0.312 195 G HA3 0.661 4.621 3.960 -0.000 0.000 0.312 195 G C -1.499 172.757 174.900 -1.073 0.000 1.230 195 G CA -0.529 43.633 45.100 -1.563 0.000 0.968 195 G HN 0.269 nan 8.290 nan 0.000 0.481 196 F N -0.788 118.929 119.950 -0.387 0.000 2.608 196 F HA 0.468 4.995 4.527 -0.000 0.000 0.309 196 F C 1.131 176.831 175.800 -0.167 0.000 1.103 196 F CA -0.438 57.426 58.000 -0.226 0.000 0.954 196 F CB 2.450 41.241 39.000 -0.348 0.000 1.267 196 F HN 0.625 nan 8.300 nan 0.000 0.444 197 G N 0.343 109.245 108.800 0.169 0.000 2.471 197 G HA2 0.129 4.089 3.960 -0.000 0.000 0.219 197 G HA3 0.129 4.089 3.960 -0.000 0.000 0.219 197 G C 0.894 175.880 174.900 0.142 0.000 1.125 197 G CA 0.976 46.217 45.100 0.234 0.000 0.775 197 G HN 0.752 nan 8.290 nan 0.000 0.548 198 S N -0.881 114.790 115.700 -0.048 0.000 2.260 198 S HA -0.246 4.224 4.470 -0.000 0.000 0.243 198 S C 0.799 175.179 174.600 -0.366 0.000 1.065 198 S CA 1.283 59.279 58.200 -0.341 0.000 2.199 198 S CB -1.328 61.569 63.200 -0.506 0.000 1.307 198 S HN 0.684 nan 8.310 nan 0.000 0.497 199 H N 2.762 121.761 119.070 -0.119 0.000 2.852 199 H HA 0.258 4.814 4.556 -0.000 0.000 0.362 199 H C 0.547 175.717 175.328 -0.263 0.000 1.122 199 H CA 0.954 56.844 56.048 -0.264 0.000 1.419 199 H CB -0.080 29.372 29.762 -0.517 0.000 1.401 199 H HN 0.422 nan 8.280 nan 0.000 0.609 200 T N 3.755 118.218 114.554 -0.152 0.000 2.888 200 T HA 0.152 4.502 4.350 -0.000 0.000 0.301 200 T C 0.265 174.912 174.700 -0.088 0.000 1.001 200 T CA 0.343 62.395 62.100 -0.081 0.000 1.147 200 T CB -0.181 68.707 68.868 0.034 0.000 0.931 200 T HN 0.236 nan 8.240 nan 0.000 0.541 201 F N 0.694 120.802 119.950 0.263 0.000 2.671 201 F HA 0.626 5.153 4.527 -0.000 0.000 0.373 201 F C 0.821 176.878 175.800 0.428 0.000 1.122 201 F CA -0.975 57.240 58.000 0.358 0.000 1.082 201 F CB 1.335 40.594 39.000 0.431 0.000 1.399 201 F HN 0.510 nan 8.300 nan 0.000 0.509 202 S N 0.621 116.648 115.700 0.545 0.000 2.566 202 S HA 0.823 5.293 4.470 -0.000 0.000 0.298 202 S C -1.318 173.382 174.600 0.167 0.000 1.083 202 S CA -0.828 57.542 58.200 0.284 0.000 0.978 202 S CB 1.579 64.822 63.200 0.072 0.000 1.073 202 S HN 0.508 nan 8.310 nan 0.000 0.491 203 L N 2.289 123.573 121.223 0.102 0.000 2.346 203 L HA 0.600 4.940 4.340 -0.000 0.000 0.276 203 L C -1.060 175.889 176.870 0.132 0.000 1.006 203 L CA -0.979 53.929 54.840 0.114 0.000 0.817 203 L CB 1.617 43.745 42.059 0.115 0.000 1.272 203 L HN 0.572 nan 8.230 nan 0.000 0.421 204 I N 2.692 123.316 120.570 0.091 0.000 2.465 204 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 204 I C -0.270 175.914 176.117 0.112 0.000 1.014 204 I CA -0.666 60.677 61.300 0.072 0.000 1.093 204 I CB 1.603 39.597 38.000 -0.009 0.000 1.267 204 I HN 0.622 nan 8.210 nan 0.000 0.431 205 N N 4.566 123.362 118.700 0.160 0.000 2.491 205 N HA 0.397 5.137 4.740 -0.000 0.000 0.279 205 N C 0.818 176.368 175.510 0.067 0.000 1.236 205 N CA -0.368 52.761 53.050 0.132 0.000 0.982 205 N CB 0.559 39.161 38.487 0.192 0.000 1.194 205 N HN 0.537 nan 8.380 nan 0.000 0.582 206 A N -0.454 122.395 122.820 0.048 0.000 2.024 206 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 206 A C 1.344 178.942 177.584 0.023 0.000 1.164 206 A CA 1.521 53.574 52.037 0.028 0.000 0.643 206 A CB -0.740 18.271 19.000 0.019 0.000 0.806 206 A HN 0.777 nan 8.150 nan 0.000 0.451 207 K N -1.690 118.728 120.400 0.030 0.000 2.437 207 K HA 0.377 4.697 4.320 -0.000 0.000 0.205 207 K C 0.799 177.405 176.600 0.010 0.000 1.026 207 K CA 0.518 56.816 56.287 0.019 0.000 1.153 207 K CB -0.237 32.274 32.500 0.018 0.000 0.863 207 K HN 0.808 nan 8.250 nan 0.000 0.502 208 G N 1.446 110.252 108.800 0.010 0.000 2.143 208 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.249 208 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.249 208 G C -0.585 174.287 174.900 -0.047 0.000 0.981 208 G CA 0.009 45.102 45.100 -0.012 0.000 0.665 208 G HN 0.530 nan 8.290 nan 0.000 0.528 209 E N -0.064 120.106 120.200 -0.050 0.000 2.301 209 E HA 0.483 4.833 4.350 -0.000 0.000 0.275 209 E C 0.444 176.858 176.600 -0.309 0.000 1.030 209 E CA -0.673 55.610 56.400 -0.195 0.000 0.852 209 E CB 1.247 30.836 29.700 -0.184 0.000 1.060 209 E HN 0.368 nan 8.360 nan 0.000 0.401 210 R N 2.853 123.037 120.500 -0.527 0.000 2.460 210 R HA 0.421 4.761 4.340 -0.000 0.000 0.303 210 R C -1.422 174.316 176.300 -0.936 0.000 0.968 210 R CA -0.385 55.384 56.100 -0.552 0.000 0.889 210 R CB 0.600 30.587 30.300 -0.521 0.000 1.123 210 R HN 0.351 nan 8.270 nan 0.000 0.455 211 F N 2.556 122.302 119.950 -0.339 0.000 2.551 211 F HA 0.436 4.963 4.527 0.000 0.000 0.316 211 F C -0.673 174.921 175.800 -0.343 0.000 1.089 211 F CA -0.749 57.050 58.000 -0.335 0.000 0.915 211 F CB 1.098 40.002 39.000 -0.160 0.000 1.186 211 F HN 0.450 nan 8.300 nan 0.000 0.456 212 W N 2.111 123.512 121.300 0.168 0.000 2.251 212 W HA 0.639 5.299 4.660 -0.000 0.000 0.329 212 W C -0.500 176.183 176.519 0.273 0.000 1.234 212 W CA -0.848 56.635 57.345 0.229 0.000 1.228 212 W CB 1.109 30.715 29.460 0.243 0.000 1.135 212 W HN 0.318 nan 8.180 nan 0.000 0.576 213 V N 3.684 123.874 119.914 0.461 0.000 2.971 213 V HA 0.505 4.625 4.120 -0.000 0.000 0.309 213 V C -1.025 174.912 176.094 -0.261 0.000 1.130 213 V CA -1.153 61.163 62.300 0.027 0.000 0.964 213 V CB 2.038 33.710 31.823 -0.251 0.000 1.029 213 V HN 0.414 nan 8.190 nan 0.000 0.427 214 K N 4.844 124.965 120.400 -0.464 0.000 2.324 214 K HA 0.559 4.879 4.320 -0.000 0.000 0.253 214 K C -1.526 174.873 176.600 -0.334 0.000 0.932 214 K CA -0.214 55.804 56.287 -0.448 0.000 0.799 214 K CB 2.113 34.296 32.500 -0.527 0.000 1.154 214 K HN 0.539 nan 8.250 nan 0.000 0.425 215 F N 1.923 121.886 119.950 0.021 0.000 2.421 215 F HA 0.354 4.881 4.527 -0.000 0.000 0.337 215 F C 0.833 176.561 175.800 -0.120 0.000 1.105 215 F CA -0.458 57.535 58.000 -0.012 0.000 1.049 215 F CB 1.172 40.190 39.000 0.030 0.000 1.139 215 F HN 0.268 nan 8.300 nan 0.000 0.479 216 H N 3.275 122.267 119.070 -0.130 0.000 2.589 216 H HA 0.357 4.913 4.556 -0.000 0.000 0.351 216 H C -1.476 173.552 175.328 -0.499 0.000 1.074 216 H CA -0.741 55.160 56.048 -0.245 0.000 1.203 216 H CB 2.051 31.710 29.762 -0.172 0.000 1.558 216 H HN 0.435 nan 8.280 nan 0.000 0.522 217 F N 2.289 122.092 119.950 -0.245 0.000 2.382 217 F HA 0.232 4.759 4.527 -0.000 0.000 0.361 217 F C 0.552 176.486 175.800 0.223 0.000 1.109 217 F CA -0.463 57.524 58.000 -0.022 0.000 1.031 217 F CB 0.777 39.652 39.000 -0.209 0.000 1.234 217 F HN 0.443 nan 8.300 nan 0.000 0.445 218 H N 1.005 120.258 119.070 0.306 0.000 2.517 218 H HA 0.191 4.747 4.556 -0.000 0.000 0.317 218 H C 0.327 175.824 175.328 0.282 0.000 1.080 218 H CA -0.750 55.450 56.048 0.253 0.000 1.301 218 H CB 1.666 31.520 29.762 0.154 0.000 1.425 218 H HN 0.470 nan 8.280 nan 0.000 0.471 219 T N 3.044 117.769 114.554 0.285 0.000 2.870 219 T HA 0.019 4.369 4.350 -0.000 0.000 0.300 219 T C 1.226 175.832 174.700 -0.157 0.000 0.989 219 T CA -0.392 61.567 62.100 -0.234 0.000 1.139 219 T CB 0.396 69.162 68.868 -0.171 0.000 0.920 219 T HN 0.617 nan 8.240 nan 0.000 0.537 220 M N 3.340 122.771 119.600 -0.281 0.000 2.561 220 M HA 0.082 4.561 4.480 -0.000 0.000 0.238 220 M C 1.516 177.735 176.300 -0.136 0.000 1.131 220 M CA 0.401 55.625 55.300 -0.127 0.000 1.046 220 M CB 0.152 32.705 32.600 -0.080 0.000 1.532 220 M HN 0.593 nan 8.290 nan 0.000 0.497 221 Q N 0.323 119.992 119.800 -0.220 0.000 2.392 221 Q HA 0.302 4.642 4.340 -0.000 0.000 0.203 221 Q C 0.488 176.509 176.000 0.035 0.000 0.917 221 Q CA 0.298 56.019 55.803 -0.137 0.000 0.939 221 Q CB 0.716 29.250 28.738 -0.340 0.000 1.063 221 Q HN 0.487 nan 8.270 nan 0.000 0.516 222 G N -0.410 108.408 108.800 0.029 0.000 2.785 222 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 222 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 222 G C -0.786 174.212 174.900 0.163 0.000 1.155 222 G CA -0.751 44.405 45.100 0.092 0.000 0.760 222 G HN 0.025 nan 8.290 nan 0.000 0.624 223 V N 3.248 123.240 119.914 0.129 0.000 2.521 223 V HA 0.470 4.590 4.120 -0.000 0.000 0.286 223 V C 0.755 176.931 176.094 0.136 0.000 1.034 223 V CA 0.500 62.896 62.300 0.160 0.000 1.045 223 V CB 0.879 32.777 31.823 0.125 0.000 0.974 223 V HN 0.757 nan 8.190 nan 0.000 0.480 224 K N 4.628 125.117 120.400 0.147 0.000 2.508 224 K HA 0.601 4.921 4.320 -0.000 0.000 0.260 224 K C -1.049 175.597 176.600 0.075 0.000 0.949 224 K CA -0.903 55.403 56.287 0.030 0.000 0.834 224 K CB 2.702 35.089 32.500 -0.190 0.000 1.365 224 K HN 0.929 nan 8.250 nan 0.000 0.437 225 H N 0.709 119.761 119.070 -0.030 0.000 2.907 225 H HA 0.546 5.102 4.556 -0.000 0.000 0.361 225 H C -1.250 174.064 175.328 -0.025 0.000 1.194 225 H CA -1.017 55.024 56.048 -0.011 0.000 1.152 225 H CB 1.168 30.922 29.762 -0.013 0.000 1.867 225 H HN 0.361 nan 8.280 nan 0.000 0.561 226 L N 1.784 123.048 121.223 0.069 0.000 2.325 226 L HA 0.305 4.645 4.340 -0.000 0.000 0.278 226 L C 0.925 177.917 176.870 0.204 0.000 1.023 226 L CA -0.979 53.884 54.840 0.039 0.000 0.811 226 L CB 1.957 44.035 42.059 0.031 0.000 1.249 226 L HN 0.823 nan 8.230 nan 0.000 0.431 227 T N -2.221 112.427 114.554 0.158 0.000 2.766 227 T HA 0.089 4.439 4.350 -0.000 0.000 0.295 227 T C 1.089 175.849 174.700 0.100 0.000 1.024 227 T CA -0.642 61.549 62.100 0.151 0.000 1.018 227 T CB 0.611 69.546 68.868 0.112 0.000 1.002 227 T HN 0.514 nan 8.240 nan 0.000 0.532 228 N N 1.035 119.791 118.700 0.093 0.000 2.137 228 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 228 N C 1.640 177.192 175.510 0.071 0.000 1.017 228 N CA 1.505 54.605 53.050 0.085 0.000 0.859 228 N CB -0.365 38.176 38.487 0.090 0.000 1.002 228 N HN 0.702 nan 8.380 nan 0.000 0.428 229 E N 0.853 121.092 120.200 0.065 0.000 2.112 229 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 229 E C 1.804 178.428 176.600 0.041 0.000 0.979 229 E CA 0.531 56.963 56.400 0.053 0.000 0.814 229 E CB -0.109 29.622 29.700 0.051 0.000 0.762 229 E HN 0.450 nan 8.360 nan 0.000 0.460 230 E N 0.475 120.697 120.200 0.037 0.000 2.110 230 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 230 E C 1.963 178.577 176.600 0.023 0.000 0.988 230 E CA 1.065 57.478 56.400 0.022 0.000 0.804 230 E CB -0.122 29.582 29.700 0.006 0.000 0.745 230 E HN 0.272 nan 8.360 nan 0.000 0.458 231 A N 1.233 124.074 122.820 0.034 0.000 1.929 231 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 231 A C 2.361 179.961 177.584 0.028 0.000 1.176 231 A CA 1.337 53.393 52.037 0.032 0.000 0.628 231 A CB -0.496 18.533 19.000 0.049 0.000 0.816 231 A HN 0.281 nan 8.150 nan 0.000 0.444 232 A N -0.216 122.623 122.820 0.033 0.000 1.933 232 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 232 A C 1.918 179.509 177.584 0.011 0.000 1.175 232 A CA 1.747 53.798 52.037 0.024 0.000 0.628 232 A CB -0.392 18.628 19.000 0.032 0.000 0.814 232 A HN 0.431 nan 8.150 nan 0.000 0.444 233 E N -0.032 120.180 120.200 0.020 0.000 2.106 233 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 233 E C 1.941 178.561 176.600 0.033 0.000 0.984 233 E CA 0.958 57.373 56.400 0.025 0.000 0.806 233 E CB -0.436 29.285 29.700 0.034 0.000 0.750 233 E HN 0.740 nan 8.360 nan 0.000 0.458 234 I N 0.760 121.346 120.570 0.027 0.000 2.163 234 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 234 I C 2.623 178.753 176.117 0.022 0.000 1.085 234 I CA 1.182 62.499 61.300 0.029 0.000 1.347 234 I CB -0.216 37.792 38.000 0.014 0.000 1.044 234 I HN -0.011 nan 8.210 nan 0.000 0.408 235 R N 1.204 121.706 120.500 0.003 0.000 2.120 235 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 235 R C 2.222 178.495 176.300 -0.045 0.000 1.123 235 R CA 1.544 57.639 56.100 -0.010 0.000 0.975 235 R CB -0.306 29.990 30.300 -0.007 0.000 0.866 235 R HN 0.500 nan 8.270 nan 0.000 0.446 236 K N -0.918 119.427 120.400 -0.093 0.000 2.365 236 K HA -0.129 4.191 4.320 -0.000 0.000 0.199 236 K C 0.651 177.012 176.600 -0.399 0.000 1.045 236 K CA 1.614 57.762 56.287 -0.231 0.000 0.962 236 K CB 0.021 32.354 32.500 -0.280 0.000 0.759 236 K HN 0.372 nan 8.250 nan 0.000 0.469 237 H N -0.969 118.104 119.070 0.004 0.000 3.170 237 H HA 0.199 4.755 4.556 -0.000 0.000 0.264 237 H C -0.833 174.495 175.328 -0.000 0.000 1.113 237 H CA -0.287 55.763 56.048 0.002 0.000 1.194 237 H CB 1.064 30.827 29.762 0.002 0.000 1.553 237 H HN 0.144 nan 8.280 nan 0.000 0.538 238 D N 0.099 120.547 120.400 0.080 0.000 2.337 238 D HA 0.081 4.721 4.640 -0.000 0.000 0.238 238 D C -2.264 174.049 176.300 0.021 0.000 1.331 238 D CA -1.783 52.247 54.000 0.050 0.000 0.967 238 D CB 1.433 42.262 40.800 0.049 0.000 1.382 238 D HN -0.037 nan 8.370 nan 0.000 0.549 239 P HA 0.074 nan 4.420 nan 0.000 0.234 239 P C -0.116 177.191 177.300 0.011 0.000 1.167 239 P CA 0.529 63.634 63.100 0.009 0.000 0.763 239 P CB 0.471 32.175 31.700 0.007 0.000 0.835 240 D N -0.714 119.691 120.400 0.008 0.000 2.643 240 D HA 0.041 4.681 4.640 -0.000 0.000 0.244 240 D C 1.415 177.717 176.300 0.003 0.000 1.257 240 D CA 0.180 54.185 54.000 0.009 0.000 0.831 240 D CB 0.350 41.148 40.800 -0.003 0.000 1.043 240 D HN 0.193 nan 8.370 nan 0.000 0.488 241 S N 0.490 116.181 115.700 -0.014 0.000 2.382 241 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 241 S C 1.627 176.190 174.600 -0.061 0.000 1.027 241 S CA 0.807 58.992 58.200 -0.025 0.000 0.991 241 S CB 0.028 63.210 63.200 -0.030 0.000 0.823 241 S HN 0.099 nan 8.310 nan 0.000 0.469 242 N N 1.406 120.016 118.700 -0.149 0.000 2.333 242 N HA 0.013 4.752 4.740 -0.000 0.000 0.178 242 N C 1.854 177.330 175.510 -0.056 0.000 1.018 242 N CA 1.217 54.068 53.050 -0.331 0.000 0.882 242 N CB -0.584 37.321 38.487 -0.969 0.000 0.984 242 N HN 0.597 nan 8.380 nan 0.000 0.434 243 Q N 1.676 121.537 119.800 0.102 0.000 2.079 243 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 243 Q C 2.039 178.163 176.000 0.207 0.000 0.974 243 Q CA 1.415 57.362 55.803 0.240 0.000 0.840 243 Q CB -0.145 28.700 28.738 0.178 0.000 0.898 243 Q HN 0.278 nan 8.270 nan 0.000 0.430 244 R N 0.140 120.711 120.500 0.117 0.000 2.081 244 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 244 R C 2.015 178.416 176.300 0.168 0.000 1.131 244 R CA 1.802 57.978 56.100 0.127 0.000 0.960 244 R CB -0.586 29.752 30.300 0.064 0.000 0.856 244 R HN 0.530 nan 8.270 nan 0.000 0.436 245 D N 0.221 120.689 120.400 0.113 0.000 2.117 245 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 245 D C 1.908 178.305 176.300 0.161 0.000 0.987 245 D CA 1.168 55.232 54.000 0.107 0.000 0.829 245 D CB 0.108 40.938 40.800 0.049 0.000 0.961 245 D HN 0.283 nan 8.370 nan 0.000 0.460 246 L N -0.068 121.289 121.223 0.223 0.000 2.044 246 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 246 L C 2.303 179.329 176.870 0.261 0.000 1.075 246 L CA 1.256 56.258 54.840 0.270 0.000 0.747 246 L CB -1.071 41.228 42.059 0.400 0.000 0.903 246 L HN -0.003 nan 8.230 nan 0.000 0.435 247 F N 0.705 120.761 119.950 0.177 0.000 2.095 247 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 247 F C 2.072 177.950 175.800 0.130 0.000 1.104 247 F CA 2.189 60.284 58.000 0.158 0.000 1.232 247 F CB -0.280 38.807 39.000 0.144 0.000 0.987 247 F HN 0.218 nan 8.300 nan 0.000 0.475 248 D N 0.153 120.729 120.400 0.294 0.000 2.149 248 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 248 D C 2.353 178.692 176.300 0.065 0.000 0.972 248 D CA 1.256 55.369 54.000 0.188 0.000 0.835 248 D CB -0.630 40.280 40.800 0.184 0.000 0.966 248 D HN 0.372 nan 8.370 nan 0.000 0.476 249 A N 0.738 123.603 122.820 0.075 0.000 1.877 249 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 249 A C 2.330 179.924 177.584 0.017 0.000 1.186 249 A CA 0.934 52.995 52.037 0.040 0.000 0.620 249 A CB -0.713 18.326 19.000 0.064 0.000 0.822 249 A HN 0.190 nan 8.150 nan 0.000 0.443 250 I N -0.244 120.355 120.570 0.049 0.000 2.315 250 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 250 I C 2.916 179.043 176.117 0.017 0.000 1.117 250 I CA 0.917 62.292 61.300 0.126 0.000 1.404 250 I CB -0.330 37.726 38.000 0.093 0.000 1.071 250 I HN 0.350 nan 8.210 nan 0.000 0.419 251 A N 1.712 124.438 122.820 -0.156 0.000 1.978 251 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 251 A C 2.231 179.783 177.584 -0.053 0.000 1.170 251 A CA 1.811 53.766 52.037 -0.138 0.000 0.636 251 A CB -0.610 18.293 19.000 -0.163 0.000 0.810 251 A HN 0.599 nan 8.150 nan 0.000 0.448 252 R N -1.678 118.784 120.500 -0.063 0.000 2.359 252 R HA 0.382 4.722 4.340 -0.000 0.000 0.231 252 R C 1.015 177.211 176.300 -0.173 0.000 0.913 252 R CA 0.683 56.738 56.100 -0.076 0.000 1.075 252 R CB -0.478 29.794 30.300 -0.046 0.000 1.087 252 R HN 0.723 nan 8.270 nan 0.000 0.515 253 G N 1.481 110.104 108.800 -0.296 0.000 2.143 253 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.249 253 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.249 253 G C -0.329 174.057 174.900 -0.857 0.000 0.981 253 G CA 0.306 44.940 45.100 -0.777 0.000 0.665 253 G HN 0.487 nan 8.290 nan 0.000 0.528 254 D N 0.560 120.708 120.400 -0.420 0.000 2.896 254 D HA 0.305 4.945 4.640 -0.000 0.000 0.240 254 D C 0.546 176.782 176.300 -0.108 0.000 1.193 254 D CA -0.558 53.303 54.000 -0.233 0.000 0.983 254 D CB -0.801 39.936 40.800 -0.105 0.000 1.074 254 D HN 0.478 nan 8.370 nan 0.000 0.496 255 Y N 2.012 122.304 120.300 -0.013 0.000 2.569 255 Y HA 0.155 4.704 4.550 -0.000 0.000 0.332 255 Y C -1.349 174.536 175.900 -0.024 0.000 1.120 255 Y CA -2.050 56.048 58.100 -0.003 0.000 1.416 255 Y CB 0.299 38.764 38.460 0.008 0.000 1.210 255 Y HN 0.228 nan 8.280 nan 0.000 0.528 256 P HA 0.214 nan 4.420 nan 0.000 0.279 256 P C -1.119 176.155 177.300 -0.044 0.000 1.239 256 P CA -0.498 62.563 63.100 -0.065 0.000 0.789 256 P CB 1.484 33.150 31.700 -0.057 0.000 0.933 257 K N 1.566 121.801 120.400 -0.275 0.000 2.443 257 K HA 0.612 4.932 4.320 -0.000 0.000 0.251 257 K C -0.932 175.546 176.600 -0.202 0.000 0.972 257 K CA -0.523 55.753 56.287 -0.018 0.000 0.833 257 K CB 2.296 34.829 32.500 0.054 0.000 1.317 257 K HN 0.499 nan 8.250 nan 0.000 0.441 258 W N 1.314 122.786 121.300 0.286 0.000 3.022 258 W HA 0.348 5.008 4.660 -0.000 0.000 0.335 258 W C -0.632 176.095 176.519 0.347 0.000 1.133 258 W CA -0.715 56.854 57.345 0.374 0.000 1.219 258 W CB 2.156 31.978 29.460 0.603 0.000 1.409 258 W HN 0.388 nan 8.180 nan 0.000 0.507 259 K N 2.921 123.587 120.400 0.443 0.000 2.234 259 K HA 0.352 4.672 4.320 -0.000 0.000 0.277 259 K C -0.710 175.991 176.600 0.168 0.000 1.038 259 K CA -0.659 55.798 56.287 0.284 0.000 0.888 259 K CB 1.073 33.672 32.500 0.167 0.000 1.091 259 K HN 0.381 nan 8.250 nan 0.000 0.467 260 L N 3.419 124.717 121.223 0.125 0.000 2.319 260 L HA 0.317 4.657 4.340 -0.000 0.000 0.280 260 L C -1.046 175.734 176.870 -0.150 0.000 1.099 260 L CA 0.735 55.444 54.840 -0.219 0.000 0.828 260 L CB 1.225 43.176 42.059 -0.178 0.000 1.150 260 L HN 0.568 nan 8.230 nan 0.000 0.442 261 S N 5.357 120.909 115.700 -0.246 0.000 2.599 261 S HA 0.774 5.244 4.470 -0.000 0.000 0.294 261 S C -0.636 173.879 174.600 -0.141 0.000 1.094 261 S CA -0.603 57.485 58.200 -0.186 0.000 0.931 261 S CB 1.703 64.747 63.200 -0.260 0.000 1.093 261 S HN 0.686 nan 8.310 nan 0.000 0.488 262 I N -0.586 119.903 120.570 -0.135 0.000 2.740 262 I HA 0.635 4.805 4.170 -0.000 0.000 0.303 262 I C -1.005 175.044 176.117 -0.113 0.000 1.044 262 I CA -0.942 60.278 61.300 -0.134 0.000 1.064 262 I CB 1.713 39.571 38.000 -0.238 0.000 1.249 262 I HN 0.418 nan 8.210 nan 0.000 0.433 263 Q N 3.189 122.964 119.800 -0.042 0.000 2.256 263 Q HA 0.657 4.997 4.340 -0.000 0.000 0.257 263 Q C -1.254 174.818 176.000 0.121 0.000 0.936 263 Q CA -0.937 54.932 55.803 0.110 0.000 0.903 263 Q CB 3.008 31.947 28.738 0.336 0.000 1.263 263 Q HN 0.567 nan 8.270 nan 0.000 0.440 264 V N 3.637 123.576 119.914 0.040 0.000 2.409 264 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 264 V C -0.563 175.467 176.094 -0.105 0.000 1.020 264 V CA -0.599 61.631 62.300 -0.117 0.000 0.848 264 V CB 1.656 33.090 31.823 -0.648 0.000 0.990 264 V HN 0.783 nan 8.190 nan 0.000 0.430 265 M N 8.830 128.280 119.600 -0.250 0.000 2.114 265 M HA 0.542 5.022 4.480 -0.000 0.000 0.332 265 M C -2.665 173.608 176.300 -0.046 0.000 1.014 265 M CA -1.944 53.073 55.300 -0.471 0.000 0.956 265 M CB 2.268 34.081 32.600 -1.312 0.000 1.551 265 M HN 0.342 nan 8.290 nan 0.000 0.427 266 P HA -0.003 nan 4.420 nan 0.000 0.269 266 P C -0.013 177.280 177.300 -0.013 0.000 1.209 266 P CA 0.288 63.450 63.100 0.102 0.000 0.776 266 P CB 0.523 32.307 31.700 0.139 0.000 0.876 267 E N 1.786 121.872 120.200 -0.190 0.000 2.136 267 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 267 E C 1.457 178.138 176.600 0.135 0.000 1.019 267 E CA 1.558 57.900 56.400 -0.095 0.000 0.819 267 E CB 0.100 29.676 29.700 -0.207 0.000 0.739 267 E HN 0.589 nan 8.360 nan 0.000 0.458 268 E N 0.363 120.559 120.200 -0.007 0.000 2.511 268 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 268 E C 0.476 177.101 176.600 0.042 0.000 1.066 268 E CA 0.674 57.060 56.400 -0.023 0.000 0.871 268 E CB 0.104 29.748 29.700 -0.093 0.000 0.863 268 E HN 0.177 nan 8.360 nan 0.000 0.520 269 D N 1.188 121.630 120.400 0.070 0.000 2.333 269 D HA 0.124 4.764 4.640 -0.000 0.000 0.208 269 D C 1.721 178.056 176.300 0.058 0.000 0.984 269 D CA 1.046 55.080 54.000 0.058 0.000 0.873 269 D CB 0.194 41.015 40.800 0.035 0.000 0.935 269 D HN 0.332 nan 8.370 nan 0.000 0.521 270 A N 0.748 123.634 122.820 0.110 0.000 1.930 270 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 270 A C 2.062 179.706 177.584 0.100 0.000 1.175 270 A CA 1.244 53.322 52.037 0.069 0.000 0.627 270 A CB -0.309 18.820 19.000 0.214 0.000 0.815 270 A HN 0.095 nan 8.150 nan 0.000 0.443 271 K N -0.352 120.127 120.400 0.132 0.000 2.097 271 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 271 K C 1.063 177.680 176.600 0.030 0.000 1.049 271 K CA 1.564 57.902 56.287 0.085 0.000 0.933 271 K CB -0.039 32.515 32.500 0.089 0.000 0.717 271 K HN 0.395 nan 8.250 nan 0.000 0.442 272 K N -0.763 119.661 120.400 0.039 0.000 2.469 272 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 272 K C -0.713 175.901 176.600 0.024 0.000 1.047 272 K CA -0.461 55.831 56.287 0.008 0.000 1.072 272 K CB 0.517 33.015 32.500 -0.003 0.000 0.863 272 K HN 0.017 nan 8.250 nan 0.000 0.530 273 Y N 3.387 123.640 120.300 -0.079 0.000 2.811 273 Y HA -0.160 4.390 4.550 -0.000 0.000 0.334 273 Y C 1.519 177.340 175.900 -0.132 0.000 1.247 273 Y CA -0.071 57.974 58.100 -0.092 0.000 1.526 273 Y CB 0.628 39.015 38.460 -0.123 0.000 1.284 273 Y HN 0.114 nan 8.280 nan 0.000 0.586 274 R N 3.195 123.148 120.500 -0.912 0.000 2.241 274 R HA -0.007 4.333 4.340 -0.000 0.000 0.224 274 R C -0.744 174.945 176.300 -1.019 0.000 1.101 274 R CA 1.018 56.571 56.100 -0.911 0.000 0.995 274 R CB -0.314 29.447 30.300 -0.897 0.000 0.870 274 R HN 0.386 nan 8.270 nan 0.000 0.463 275 F N 0.577 120.057 119.950 -0.784 0.000 2.508 275 F HA 0.238 4.765 4.527 -0.000 0.000 0.325 275 F C 0.368 176.206 175.800 0.063 0.000 1.090 275 F CA -1.673 56.183 58.000 -0.240 0.000 0.945 275 F CB 1.126 40.046 39.000 -0.134 0.000 1.156 275 F HN -0.013 nan 8.300 nan 0.000 0.463 276 H N 5.363 124.555 119.070 0.203 0.000 3.257 276 H HA 0.012 4.568 4.556 -0.000 0.000 0.256 276 H C -1.858 173.566 175.328 0.159 0.000 0.885 276 H CA -1.726 54.420 56.048 0.162 0.000 1.406 276 H CB 0.827 30.709 29.762 0.199 0.000 1.506 276 H HN 0.262 nan 8.280 nan 0.000 0.527 277 P HA -0.049 nan 4.420 nan 0.000 0.233 277 P C 0.119 177.288 177.300 -0.218 0.000 1.167 277 P CA 0.870 63.948 63.100 -0.037 0.000 0.770 277 P CB 0.081 31.350 31.700 -0.718 0.000 0.837 278 F N -1.322 118.848 119.950 0.367 0.000 2.735 278 F HA 0.262 4.789 4.527 -0.000 0.000 0.308 278 F C 0.532 176.301 175.800 -0.051 0.000 1.112 278 F CA -0.872 57.187 58.000 0.099 0.000 1.235 278 F CB 0.056 39.097 39.000 0.068 0.000 1.027 278 F HN -0.216 nan 8.300 nan 0.000 0.528 279 D N 1.256 121.613 120.400 -0.073 0.000 2.396 279 D HA 0.080 4.720 4.640 -0.000 0.000 0.225 279 D C 0.941 177.187 176.300 -0.090 0.000 1.121 279 D CA 0.273 54.171 54.000 -0.170 0.000 0.853 279 D CB 1.695 42.326 40.800 -0.282 0.000 1.043 279 D HN 0.063 nan 8.370 nan 0.000 0.500 280 V N 3.868 123.739 119.914 -0.072 0.000 3.444 280 V HA -0.120 4.000 4.120 -0.000 0.000 0.271 280 V C 1.894 177.863 176.094 -0.209 0.000 1.188 280 V CA 2.117 64.327 62.300 -0.150 0.000 1.168 280 V CB -0.606 31.140 31.823 -0.128 0.000 0.810 280 V HN 0.759 nan 8.190 nan 0.000 0.500 281 T N -2.794 111.658 114.554 -0.169 0.000 3.169 281 T HA 0.174 4.524 4.350 -0.000 0.000 0.250 281 T C 0.580 175.207 174.700 -0.122 0.000 1.111 281 T CA 0.091 62.083 62.100 -0.181 0.000 1.010 281 T CB -0.072 68.714 68.868 -0.136 0.000 0.984 281 T HN 0.441 nan 8.240 nan 0.000 0.537 282 K N 0.906 121.226 120.400 -0.134 0.000 2.395 282 K HA 0.703 5.023 4.320 -0.000 0.000 0.247 282 K C -0.314 176.198 176.600 -0.148 0.000 0.973 282 K CA -1.168 55.077 56.287 -0.070 0.000 0.828 282 K CB 2.473 34.963 32.500 -0.017 0.000 1.272 282 K HN 0.280 nan 8.250 nan 0.000 0.439 283 I N -2.921 117.613 120.570 -0.061 0.000 3.205 283 I HA 0.568 4.738 4.170 -0.000 0.000 0.310 283 I C -0.940 175.347 176.117 0.284 0.000 1.089 283 I CA -0.962 60.323 61.300 -0.025 0.000 1.023 283 I CB 0.987 39.004 38.000 0.029 0.000 1.269 283 I HN 0.390 nan 8.210 nan 0.000 0.512 284 W N 1.331 122.740 121.300 0.181 0.000 2.361 284 W HA 0.394 5.054 4.660 -0.000 0.000 0.309 284 W C -0.603 176.225 176.519 0.514 0.000 1.122 284 W CA -0.984 56.562 57.345 0.336 0.000 1.208 284 W CB -0.080 29.445 29.460 0.108 0.000 1.246 284 W HN 0.302 nan 8.180 nan 0.000 0.490 285 Y N 1.958 122.630 120.300 0.620 0.000 2.610 285 Y HA -0.065 4.485 4.550 -0.000 0.000 0.332 285 Y C 2.182 178.316 175.900 0.389 0.000 1.201 285 Y CA 0.194 58.559 58.100 0.442 0.000 1.465 285 Y CB 0.197 38.929 38.460 0.454 0.000 1.283 285 Y HN 0.462 nan 8.280 nan 0.000 0.563 286 T N -1.301 113.476 114.554 0.371 0.000 2.962 286 T HA -0.214 4.136 4.350 -0.000 0.000 0.270 286 T C 1.497 176.311 174.700 0.191 0.000 1.088 286 T CA 1.145 63.400 62.100 0.259 0.000 1.127 286 T CB -0.220 68.751 68.868 0.171 0.000 0.883 286 T HN 0.758 nan 8.240 nan 0.000 0.493 287 Q N 1.415 121.335 119.800 0.200 0.000 2.181 287 Q HA -0.192 4.148 4.340 -0.000 0.000 0.205 287 Q C 1.439 177.491 176.000 0.087 0.000 0.980 287 Q CA 1.947 57.836 55.803 0.143 0.000 0.862 287 Q CB -0.362 28.475 28.738 0.164 0.000 0.905 287 Q HN 0.448 nan 8.270 nan 0.000 0.429 288 D N -0.361 120.111 120.400 0.120 0.000 2.149 288 D HA -0.033 4.607 4.640 -0.000 0.000 0.206 288 D C -0.162 175.768 176.300 -0.617 0.000 0.967 288 D CA 0.977 54.861 54.000 -0.194 0.000 0.848 288 D CB 0.193 41.010 40.800 0.029 0.000 0.998 288 D HN 0.307 nan 8.370 nan 0.000 0.474 289 Y N 0.391 120.767 120.300 0.126 0.000 2.594 289 Y HA 0.348 4.898 4.550 -0.000 0.000 0.338 289 Y C -2.385 173.578 175.900 0.105 0.000 1.019 289 Y CA -2.401 55.753 58.100 0.089 0.000 1.306 289 Y CB 1.772 40.300 38.460 0.112 0.000 1.094 289 Y HN -0.184 nan 8.280 nan 0.000 0.534 290 P HA 0.134 nan 4.420 nan 0.000 0.274 290 P C -0.267 177.062 177.300 0.049 0.000 1.231 290 P CA -0.283 62.867 63.100 0.084 0.000 0.790 290 P CB 1.057 32.786 31.700 0.049 0.000 0.951 291 L N 2.356 123.571 121.223 -0.013 0.000 2.397 291 L HA 0.316 4.655 4.340 -0.000 0.000 0.271 291 L C 0.563 177.398 176.870 -0.059 0.000 1.148 291 L CA 0.200 54.981 54.840 -0.099 0.000 0.825 291 L CB -0.028 41.919 42.059 -0.187 0.000 1.117 291 L HN 0.246 nan 8.230 nan 0.000 0.456 292 M N 2.778 122.333 119.600 -0.074 0.000 2.321 292 M HA 0.323 4.803 4.480 -0.000 0.000 0.315 292 M C -0.383 175.878 176.300 -0.066 0.000 1.052 292 M CA -0.493 54.780 55.300 -0.045 0.000 0.936 292 M CB 2.155 34.743 32.600 -0.020 0.000 1.639 292 M HN 0.481 nan 8.290 nan 0.000 0.433 293 E N 1.786 121.961 120.200 -0.042 0.000 2.413 293 E HA 0.147 4.497 4.350 -0.000 0.000 0.263 293 E C -0.529 176.062 176.600 -0.015 0.000 1.015 293 E CA -0.087 56.296 56.400 -0.029 0.000 0.916 293 E CB 0.976 30.674 29.700 -0.003 0.000 0.947 293 E HN 0.625 nan 8.360 nan 0.000 0.440 294 V N 2.860 122.782 119.914 0.013 0.000 3.058 294 V HA 0.396 4.516 4.120 -0.000 0.000 0.233 294 V C 0.707 176.897 176.094 0.160 0.000 1.255 294 V CA 0.556 62.886 62.300 0.051 0.000 1.267 294 V CB 0.807 32.624 31.823 -0.011 0.000 1.049 294 V HN 0.817 nan 8.190 nan 0.000 0.486 295 G N -0.486 108.447 108.800 0.223 0.000 2.488 295 G HA2 0.609 4.569 3.960 -0.000 0.000 0.301 295 G HA3 0.609 4.569 3.960 -0.000 0.000 0.301 295 G C -2.156 172.873 174.900 0.215 0.000 1.339 295 G CA -0.547 44.633 45.100 0.134 0.000 0.803 295 G HN 0.023 nan 8.290 nan 0.000 0.482 296 I N 0.246 120.847 120.570 0.052 0.000 2.498 296 I HA 0.511 4.681 4.170 -0.000 0.000 0.290 296 I C -0.553 175.753 176.117 0.315 0.000 1.032 296 I CA -1.152 60.281 61.300 0.222 0.000 1.073 296 I CB 2.155 40.227 38.000 0.119 0.000 1.251 296 I HN 0.348 nan 8.210 nan 0.000 0.426 297 V N 6.446 126.697 119.914 0.561 0.000 2.472 297 V HA 0.432 4.552 4.120 -0.000 0.000 0.290 297 V C -0.492 175.815 176.094 0.355 0.000 1.037 297 V CA -0.102 62.510 62.300 0.519 0.000 0.908 297 V CB 1.828 34.053 31.823 0.670 0.000 0.985 297 V HN 0.846 nan 8.190 nan 0.000 0.454 298 E N 5.805 126.115 120.200 0.184 0.000 2.199 298 E HA 0.454 4.804 4.350 -0.000 0.000 0.265 298 E C -1.495 175.102 176.600 -0.005 0.000 0.882 298 E CA -0.697 55.775 56.400 0.121 0.000 0.759 298 E CB 1.622 31.366 29.700 0.073 0.000 1.148 298 E HN 0.725 nan 8.360 nan 0.000 0.412 299 L N 4.845 126.086 121.223 0.029 0.000 2.265 299 L HA 0.338 4.677 4.340 -0.000 0.000 0.288 299 L C 0.279 177.076 176.870 -0.121 0.000 1.058 299 L CA -0.368 54.422 54.840 -0.083 0.000 0.809 299 L CB 0.576 42.625 42.059 -0.017 0.000 1.179 299 L HN 0.617 nan 8.230 nan 0.000 0.429 300 N N 1.380 119.917 118.700 -0.270 0.000 2.142 300 N HA 0.093 4.833 4.740 -0.000 0.000 0.233 300 N C -0.460 174.818 175.510 -0.386 0.000 1.335 300 N CA -0.521 52.091 53.050 -0.730 0.000 0.837 300 N CB 0.597 38.491 38.487 -0.989 0.000 1.238 300 N HN 0.429 nan 8.380 nan 0.000 0.501 301 K N 0.601 120.942 120.400 -0.098 0.000 2.581 301 K HA 0.314 4.634 4.320 -0.000 0.000 0.249 301 K C -1.510 175.176 176.600 0.144 0.000 0.966 301 K CA -0.512 55.787 56.287 0.019 0.000 0.811 301 K CB 1.078 33.589 32.500 0.019 0.000 1.223 301 K HN -0.077 nan 8.250 nan 0.000 0.438 302 N N 4.053 122.806 118.700 0.089 0.000 2.529 302 N HA 0.307 5.047 4.740 -0.000 0.000 0.278 302 N C -2.497 173.200 175.510 0.311 0.000 1.146 302 N CA -1.376 51.769 53.050 0.158 0.000 0.980 302 N CB 1.002 39.447 38.487 -0.069 0.000 1.124 302 N HN 0.426 nan 8.380 nan 0.000 0.458 303 P HA 0.070 nan 4.420 nan 0.000 0.268 303 P C 0.384 177.873 177.300 0.316 0.000 1.208 303 P CA 0.030 63.381 63.100 0.419 0.000 0.777 303 P CB 0.993 32.907 31.700 0.356 0.000 0.875 304 E N 0.342 120.678 120.200 0.227 0.000 2.112 304 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 304 E C 0.609 177.317 176.600 0.180 0.000 0.979 304 E CA 0.725 57.231 56.400 0.178 0.000 0.814 304 E CB 0.129 29.891 29.700 0.104 0.000 0.762 304 E HN 0.405 nan 8.360 nan 0.000 0.460 305 N N -0.603 118.199 118.700 0.170 0.000 2.461 305 N HA -0.003 4.737 4.740 -0.000 0.000 0.284 305 N C -0.402 175.229 175.510 0.202 0.000 1.049 305 N CA -0.138 53.020 53.050 0.179 0.000 0.889 305 N CB 1.144 39.715 38.487 0.141 0.000 1.365 305 N HN -0.010 nan 8.380 nan 0.000 0.499 306 Y N 4.719 125.105 120.300 0.144 0.000 2.114 306 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 306 Y C 1.760 177.738 175.900 0.130 0.000 1.143 306 Y CA 1.789 59.973 58.100 0.140 0.000 1.135 306 Y CB -0.187 38.350 38.460 0.127 0.000 0.980 306 Y HN 0.659 nan 8.280 nan 0.000 0.499 307 F N 0.534 120.599 119.950 0.192 0.000 2.102 307 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 307 F C 2.320 178.080 175.800 -0.066 0.000 1.105 307 F CA 1.786 59.826 58.000 0.067 0.000 1.239 307 F CB -0.735 38.319 39.000 0.090 0.000 0.991 307 F HN 0.082 nan 8.300 nan 0.000 0.474 308 A N -0.581 122.317 122.820 0.130 0.000 2.015 308 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 308 A C 2.009 179.478 177.584 -0.192 0.000 1.163 308 A CA 1.886 53.925 52.037 0.003 0.000 0.646 308 A CB -0.529 18.528 19.000 0.096 0.000 0.806 308 A HN 0.602 nan 8.150 nan 0.000 0.448 309 E N -1.615 118.459 120.200 -0.209 0.000 2.364 309 E HA 0.105 4.455 4.350 -0.000 0.000 0.203 309 E C 1.482 177.813 176.600 -0.449 0.000 0.888 309 E CA 0.592 56.814 56.400 -0.297 0.000 0.989 309 E CB 0.529 30.165 29.700 -0.107 0.000 0.985 309 E HN 0.367 nan 8.360 nan 0.000 0.499 310 V N 0.532 120.192 119.914 -0.422 0.000 2.743 310 V HA -0.050 4.070 4.120 -0.000 0.000 0.237 310 V C 2.054 177.871 176.094 -0.461 0.000 1.113 310 V CA 0.980 63.041 62.300 -0.397 0.000 1.141 310 V CB 0.097 31.476 31.823 -0.740 0.000 0.873 310 V HN 0.038 nan 8.190 nan 0.000 0.486 311 E N 1.054 120.878 120.200 -0.626 0.000 2.110 311 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 311 E C 2.095 178.398 176.600 -0.494 0.000 0.988 311 E CA 1.631 57.746 56.400 -0.475 0.000 0.804 311 E CB -0.194 29.219 29.700 -0.479 0.000 0.745 311 E HN 0.629 nan 8.360 nan 0.000 0.458 312 Q N -0.244 119.197 119.800 -0.598 0.000 2.444 312 Q HA 0.225 4.565 4.340 -0.000 0.000 0.206 312 Q C -0.042 175.719 176.000 -0.398 0.000 0.948 312 Q CA 0.214 55.726 55.803 -0.485 0.000 0.946 312 Q CB 0.354 28.817 28.738 -0.457 0.000 1.027 312 Q HN 0.230 nan 8.270 nan 0.000 0.513 313 A N 1.187 123.769 122.820 -0.397 0.000 2.520 313 A HA 0.427 4.747 4.320 -0.000 0.000 0.245 313 A C -0.133 177.177 177.584 -0.457 0.000 1.072 313 A CA 0.283 52.038 52.037 -0.471 0.000 0.761 313 A CB 0.177 18.999 19.000 -0.297 0.000 1.004 313 A HN 0.274 nan 8.150 nan 0.000 0.499 314 A N 2.493 124.922 122.820 -0.651 0.000 2.359 314 A HA 0.751 5.071 4.320 -0.000 0.000 0.303 314 A C -0.937 176.263 177.584 -0.639 0.000 1.066 314 A CA -0.429 51.188 52.037 -0.699 0.000 0.730 314 A CB 0.585 18.985 19.000 -1.001 0.000 1.211 314 A HN 0.680 nan 8.150 nan 0.000 0.439 315 F N 0.709 120.587 119.950 -0.120 0.000 2.508 315 F HA 0.767 5.294 4.527 -0.000 0.000 0.325 315 F C 0.643 176.527 175.800 0.141 0.000 1.090 315 F CA -0.428 57.540 58.000 -0.052 0.000 0.945 315 F CB 2.740 41.625 39.000 -0.190 0.000 1.156 315 F HN 0.474 nan 8.300 nan 0.000 0.463 316 T N 2.298 116.976 114.554 0.206 0.000 2.916 316 T HA 0.402 4.752 4.350 -0.000 0.000 0.298 316 T C -2.413 172.208 174.700 -0.131 0.000 1.031 316 T CA -2.174 59.921 62.100 -0.009 0.000 0.993 316 T CB 1.947 70.913 68.868 0.164 0.000 1.045 316 T HN 0.224 nan 8.240 nan 0.000 0.454 317 P HA 0.047 nan 4.420 nan 0.000 0.221 317 P C 1.266 178.641 177.300 0.125 0.000 1.145 317 P CA 0.855 63.898 63.100 -0.095 0.000 0.795 317 P CB 0.067 31.655 31.700 -0.186 0.000 0.775 318 A N -0.661 122.197 122.820 0.063 0.000 2.070 318 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 318 A C 1.244 179.023 177.584 0.326 0.000 1.159 318 A CA 1.057 53.208 52.037 0.190 0.000 0.656 318 A CB -1.158 17.894 19.000 0.086 0.000 0.800 318 A HN 0.142 nan 8.150 nan 0.000 0.453 319 N N 1.029 119.862 118.700 0.222 0.000 2.744 319 N HA 0.248 4.988 4.740 -0.000 0.000 0.290 319 N C -0.009 175.667 175.510 0.277 0.000 1.206 319 N CA 0.421 53.592 53.050 0.203 0.000 1.119 319 N CB 0.183 38.747 38.487 0.129 0.000 1.449 319 N HN 0.402 nan 8.380 nan 0.000 0.514 320 V N -1.093 118.963 119.914 0.238 0.000 3.302 320 V HA 0.782 4.902 4.120 -0.000 0.000 0.316 320 V C 0.572 176.663 176.094 -0.005 0.000 1.111 320 V CA -0.877 61.491 62.300 0.114 0.000 1.029 320 V CB 1.525 33.325 31.823 -0.039 0.000 1.170 320 V HN 0.101 nan 8.190 nan 0.000 0.452 321 V N -4.039 115.781 119.914 -0.156 0.000 3.102 321 V HA 0.716 4.836 4.120 -0.000 0.000 0.312 321 V C -2.934 173.068 176.094 -0.153 0.000 1.135 321 V CA -2.805 59.419 62.300 -0.126 0.000 1.022 321 V CB 1.208 32.937 31.823 -0.156 0.000 1.056 321 V HN 0.786 nan 8.190 nan 0.000 0.436 322 P HA 0.311 nan 4.420 nan 0.000 0.262 322 P C 0.964 178.205 177.300 -0.098 0.000 1.182 322 P CA 2.087 65.139 63.100 -0.080 0.000 0.761 322 P CB 0.562 32.237 31.700 -0.041 0.000 0.795 323 G N 2.203 110.957 108.800 -0.077 0.000 2.194 323 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.236 323 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.236 323 G C -0.002 174.860 174.900 -0.063 0.000 0.987 323 G CA -0.302 44.770 45.100 -0.046 0.000 0.635 323 G HN 0.497 nan 8.290 nan 0.000 0.520 324 I N 0.528 121.013 120.570 -0.142 0.000 2.533 324 I HA 0.681 4.851 4.170 -0.000 0.000 0.290 324 I C 0.579 176.608 176.117 -0.147 0.000 1.056 324 I CA -0.381 60.832 61.300 -0.145 0.000 1.057 324 I CB 2.099 39.862 38.000 -0.394 0.000 1.240 324 I HN 0.264 nan 8.210 nan 0.000 0.423 325 G N 3.884 112.651 108.800 -0.055 0.000 2.921 325 G HA2 0.618 4.578 3.960 -0.000 0.000 0.291 325 G HA3 0.618 4.578 3.960 -0.000 0.000 0.291 325 G C -1.510 173.412 174.900 0.037 0.000 1.370 325 G CA -0.494 44.480 45.100 -0.211 0.000 0.847 325 G HN 0.437 nan 8.290 nan 0.000 0.532 326 Y N -0.259 120.175 120.300 0.223 0.000 2.534 326 Y HA 0.655 5.204 4.550 -0.000 0.000 0.338 326 Y C 1.089 177.091 175.900 0.170 0.000 1.279 326 Y CA -0.144 58.073 58.100 0.196 0.000 1.436 326 Y CB 1.627 40.142 38.460 0.093 0.000 1.573 326 Y HN 0.676 nan 8.280 nan 0.000 0.567 327 S N -0.454 115.366 115.700 0.199 0.000 2.651 327 S HA 0.401 4.871 4.470 -0.000 0.000 0.279 327 S C -2.817 171.678 174.600 -0.176 0.000 1.148 327 S CA -1.521 56.699 58.200 0.032 0.000 0.837 327 S CB 1.829 65.046 63.200 0.028 0.000 1.138 327 S HN 0.382 nan 8.310 nan 0.000 0.478 328 P HA 0.156 nan 4.420 nan 0.000 0.259 328 P C -0.551 176.591 177.300 -0.263 0.000 1.480 328 P CA 0.069 62.957 63.100 -0.353 0.000 0.842 328 P CB -0.707 30.747 31.700 -0.411 0.000 1.513 329 D N 0.892 121.204 120.400 -0.147 0.000 2.358 329 D HA 0.013 4.653 4.640 -0.000 0.000 0.258 329 D C 1.213 177.495 176.300 -0.030 0.000 1.223 329 D CA -0.045 53.965 54.000 0.018 0.000 0.886 329 D CB 0.849 41.658 40.800 0.016 0.000 1.120 329 D HN 0.001 nan 8.370 nan 0.000 0.482 330 R N 3.193 123.736 120.500 0.071 0.000 2.120 330 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 330 R C 1.970 178.285 176.300 0.025 0.000 1.123 330 R CA 0.919 57.061 56.100 0.071 0.000 0.975 330 R CB 0.000 30.412 30.300 0.186 0.000 0.866 330 R HN 0.559 nan 8.270 nan 0.000 0.446 331 M N 0.263 119.882 119.600 0.032 0.000 2.077 331 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 331 M C 2.336 178.512 176.300 -0.207 0.000 1.070 331 M CA 1.179 56.484 55.300 0.008 0.000 1.125 331 M CB -0.781 31.919 32.600 0.166 0.000 1.339 331 M HN 0.149 nan 8.290 nan 0.000 0.409 332 L N 1.169 122.052 121.223 -0.566 0.000 2.042 332 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 332 L C 2.456 179.103 176.870 -0.372 0.000 1.076 332 L CA 1.874 56.243 54.840 -0.785 0.000 0.749 332 L CB -0.802 40.659 42.059 -0.997 0.000 0.893 332 L HN 0.322 nan 8.230 nan 0.000 0.432 333 Q N -0.245 119.406 119.800 -0.248 0.000 2.061 333 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 333 Q C 2.127 178.070 176.000 -0.095 0.000 0.984 333 Q CA 1.780 57.486 55.803 -0.162 0.000 0.846 333 Q CB -0.813 27.871 28.738 -0.090 0.000 0.902 333 Q HN 0.707 nan 8.270 nan 0.000 0.421 334 G N 0.741 109.511 108.800 -0.050 0.000 2.422 334 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 334 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 334 G C 1.501 176.427 174.900 0.044 0.000 1.140 334 G CA 0.265 45.381 45.100 0.027 0.000 0.775 334 G HN 0.253 nan 8.290 nan 0.000 0.545 335 R N -0.138 120.345 120.500 -0.027 0.000 2.148 335 R HA 0.098 4.438 4.340 -0.000 0.000 0.227 335 R C 2.468 178.806 176.300 0.063 0.000 1.103 335 R CA 0.566 56.708 56.100 0.070 0.000 0.983 335 R CB -0.386 29.918 30.300 0.007 0.000 0.874 335 R HN 0.348 nan 8.270 nan 0.000 0.451 336 L N -0.377 120.811 121.223 -0.058 0.000 2.127 336 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 336 L C 2.242 179.141 176.870 0.048 0.000 1.089 336 L CA 1.168 55.957 54.840 -0.085 0.000 0.757 336 L CB -0.468 41.446 42.059 -0.241 0.000 0.899 336 L HN 0.157 nan 8.230 nan 0.000 0.434 337 F N 0.042 119.962 119.950 -0.051 0.000 2.179 337 F HA -0.106 4.421 4.527 0.000 0.000 0.292 337 F C 2.752 178.534 175.800 -0.030 0.000 1.089 337 F CA 1.400 59.382 58.000 -0.030 0.000 1.295 337 F CB -0.370 38.609 39.000 -0.034 0.000 1.041 337 F HN -0.069 nan 8.300 nan 0.000 0.487 338 S N -0.810 114.672 115.700 -0.363 0.000 2.383 338 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 338 S C 2.048 176.296 174.600 -0.588 0.000 1.026 338 S CA 1.341 59.167 58.200 -0.623 0.000 0.981 338 S CB -0.691 62.295 63.200 -0.357 0.000 0.818 338 S HN 0.517 nan 8.310 nan 0.000 0.472 339 Y N 1.299 121.314 120.300 -0.476 0.000 2.109 339 Y HA 0.074 4.624 4.550 -0.000 0.000 0.285 339 Y C 2.923 178.223 175.900 -1.000 0.000 1.131 339 Y CA 1.125 58.845 58.100 -0.633 0.000 1.121 339 Y CB -1.039 37.172 38.460 -0.416 0.000 0.987 339 Y HN 0.394 nan 8.280 nan 0.000 0.495 340 G N -0.573 107.991 108.800 -0.392 0.000 2.442 340 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 340 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 340 G C 1.168 175.929 174.900 -0.231 0.000 1.141 340 G CA 1.408 46.398 45.100 -0.185 0.000 0.763 340 G HN 0.419 nan 8.290 nan 0.000 0.554 341 D N -0.336 119.824 120.400 -0.400 0.000 2.092 341 D HA -0.134 4.506 4.640 -0.000 0.000 0.193 341 D C 2.476 178.620 176.300 -0.259 0.000 0.994 341 D CA 1.843 55.612 54.000 -0.385 0.000 0.828 341 D CB -0.455 39.813 40.800 -0.887 0.000 0.963 341 D HN 0.169 nan 8.370 nan 0.000 0.450 342 T N -1.752 112.593 114.554 -0.347 0.000 2.867 342 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 342 T C 1.558 176.204 174.700 -0.090 0.000 1.057 342 T CA 1.473 63.466 62.100 -0.179 0.000 1.136 342 T CB -0.441 68.288 68.868 -0.230 0.000 0.874 342 T HN 0.350 nan 8.240 nan 0.000 0.466 343 H N 0.096 119.009 119.070 -0.260 0.000 2.352 343 H HA -0.002 4.554 4.556 -0.000 0.000 0.299 343 H C 2.712 177.796 175.328 -0.407 0.000 1.097 343 H CA 1.235 56.966 56.048 -0.529 0.000 1.311 343 H CB 0.106 29.227 29.762 -1.069 0.000 1.377 343 H HN 0.256 nan 8.280 nan 0.000 0.504 344 R N -0.219 120.260 120.500 -0.036 0.000 2.115 344 R HA -0.146 4.194 4.340 -0.000 0.000 0.230 344 R C 2.058 178.401 176.300 0.072 0.000 1.111 344 R CA 1.263 57.422 56.100 0.098 0.000 0.976 344 R CB -0.255 30.140 30.300 0.158 0.000 0.870 344 R HN 0.385 nan 8.270 nan 0.000 0.445 345 Y N 1.376 121.646 120.300 -0.050 0.000 2.163 345 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 345 Y C 2.400 178.261 175.900 -0.065 0.000 1.136 345 Y CA 1.503 59.572 58.100 -0.051 0.000 1.147 345 Y CB -0.079 38.345 38.460 -0.060 0.000 0.987 345 Y HN -0.177 nan 8.280 nan 0.000 0.509 346 R N -0.402 119.953 120.500 -0.241 0.000 2.153 346 R HA 0.031 4.371 4.340 -0.000 0.000 0.218 346 R C 1.244 177.381 176.300 -0.271 0.000 1.072 346 R CA 1.596 57.506 56.100 -0.317 0.000 0.990 346 R CB -0.039 30.195 30.300 -0.111 0.000 0.889 346 R HN 0.498 nan 8.270 nan 0.000 0.452 347 L N -1.124 119.971 121.223 -0.214 0.000 2.878 347 L HA 0.401 4.741 4.340 -0.000 0.000 0.253 347 L C 0.282 177.121 176.870 -0.053 0.000 1.135 347 L CA 0.079 54.830 54.840 -0.150 0.000 0.943 347 L CB 1.405 43.351 42.059 -0.190 0.000 1.307 347 L HN 0.364 nan 8.230 nan 0.000 0.545 348 G N -0.132 108.646 108.800 -0.036 0.000 2.675 348 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 348 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 348 G C 0.273 175.301 174.900 0.213 0.000 1.215 348 G CA -0.511 44.626 45.100 0.061 0.000 0.777 348 G HN -0.234 nan 8.290 nan 0.000 0.638 349 V N 0.607 120.653 119.914 0.219 0.000 2.380 349 V HA -0.198 3.922 4.120 -0.000 0.000 0.251 349 V C 2.122 178.328 176.094 0.188 0.000 1.063 349 V CA 2.199 64.648 62.300 0.248 0.000 1.055 349 V CB -0.371 31.569 31.823 0.194 0.000 0.657 349 V HN 0.727 nan 8.190 nan 0.000 0.455 350 N N 0.174 118.962 118.700 0.147 0.000 2.362 350 N HA 0.029 4.769 4.740 -0.000 0.000 0.211 350 N C 1.371 176.879 175.510 -0.003 0.000 1.170 350 N CA 0.310 53.392 53.050 0.053 0.000 0.828 350 N CB -0.184 38.360 38.487 0.096 0.000 1.034 350 N HN 0.848 nan 8.380 nan 0.000 0.475 351 Y N 0.688 120.969 120.300 -0.032 0.000 2.298 351 Y HA 0.009 4.559 4.550 -0.000 0.000 0.287 351 Y C -1.116 174.695 175.900 -0.149 0.000 1.164 351 Y CA 0.443 58.482 58.100 -0.102 0.000 1.229 351 Y CB -1.670 36.711 38.460 -0.132 0.000 0.977 351 Y HN -0.001 nan 8.280 nan 0.000 0.538 352 P HA -0.120 nan 4.420 nan 0.000 0.228 352 P C 0.788 177.871 177.300 -0.363 0.000 1.151 352 P CA 1.637 64.418 63.100 -0.531 0.000 0.770 352 P CB -0.070 31.292 31.700 -0.562 0.000 0.786 353 Q N -1.217 118.440 119.800 -0.238 0.000 2.392 353 Q HA 0.122 4.462 4.340 -0.000 0.000 0.203 353 Q C 0.561 176.481 176.000 -0.133 0.000 0.917 353 Q CA -0.035 55.667 55.803 -0.168 0.000 0.939 353 Q CB 0.100 28.798 28.738 -0.067 0.000 1.063 353 Q HN 0.336 nan 8.270 nan 0.000 0.516 354 I N 2.199 122.690 120.570 -0.132 0.000 2.496 354 I HA -0.002 4.168 4.170 -0.000 0.000 0.285 354 I C -1.582 174.441 176.117 -0.158 0.000 1.080 354 I CA -1.833 59.395 61.300 -0.120 0.000 1.404 354 I CB 0.887 38.815 38.000 -0.119 0.000 1.403 354 I HN -0.112 nan 8.210 nan 0.000 0.539 355 P HA -0.228 nan 4.420 nan 0.000 0.216 355 P C 1.700 178.891 177.300 -0.181 0.000 1.157 355 P CA 1.085 64.092 63.100 -0.155 0.000 0.880 355 P CB 0.191 31.816 31.700 -0.125 0.000 0.791 356 V N -0.397 119.391 119.914 -0.211 0.000 2.594 356 V HA -0.171 3.949 4.120 -0.000 0.000 0.253 356 V C 1.497 177.465 176.094 -0.211 0.000 1.069 356 V CA 1.974 64.120 62.300 -0.257 0.000 1.082 356 V CB -1.022 30.466 31.823 -0.558 0.000 0.680 356 V HN 0.095 nan 8.190 nan 0.000 0.469 357 N N -0.120 118.438 118.700 -0.237 0.000 2.422 357 N HA 0.051 4.790 4.740 -0.000 0.000 0.181 357 N C 0.519 175.914 175.510 -0.191 0.000 1.080 357 N CA 0.229 53.142 53.050 -0.229 0.000 0.893 357 N CB -0.020 38.328 38.487 -0.231 0.000 0.973 357 N HN 0.553 nan 8.380 nan 0.000 0.456 358 K N 2.166 122.447 120.400 -0.198 0.000 2.436 358 K HA 0.120 4.440 4.320 -0.000 0.000 0.275 358 K C -2.284 174.209 176.600 -0.180 0.000 0.999 358 K CA -1.218 54.903 56.287 -0.278 0.000 0.980 358 K CB 0.038 32.369 32.500 -0.282 0.000 0.919 358 K HN 0.020 nan 8.250 nan 0.000 0.484 359 P HA 0.085 nan 4.420 nan 0.000 0.269 359 P C -0.152 177.108 177.300 -0.065 0.000 1.215 359 P CA -0.158 62.880 63.100 -0.103 0.000 0.780 359 P CB 0.640 32.243 31.700 -0.161 0.000 0.898 360 R N 0.380 120.888 120.500 0.012 0.000 2.334 360 R HA 0.137 4.477 4.340 -0.000 0.000 0.216 360 R C 0.477 176.797 176.300 0.033 0.000 0.905 360 R CA 0.315 56.397 56.100 -0.030 0.000 1.064 360 R CB -0.970 29.283 30.300 -0.079 0.000 1.046 360 R HN 0.650 nan 8.270 nan 0.000 0.508 361 C N -1.651 117.695 119.300 0.076 0.000 2.423 361 C HA 0.755 5.215 4.460 -0.000 0.000 0.378 361 C C -2.300 172.764 174.990 0.123 0.000 1.244 361 C CA -2.817 56.252 59.018 0.085 0.000 1.978 361 C CB 1.411 29.203 27.740 0.086 0.000 2.252 361 C HN 0.080 nan 8.230 nan 0.000 0.526 362 P HA 0.420 nan 4.420 nan 0.000 0.269 362 P C -0.893 176.457 177.300 0.084 0.000 1.209 362 P CA 0.284 63.398 63.100 0.023 0.000 0.776 362 P CB 0.041 31.770 31.700 0.050 0.000 0.876 363 F N -0.733 119.054 119.950 -0.271 0.000 2.608 363 F HA 0.621 5.148 4.527 -0.000 0.000 0.309 363 F C -1.008 174.523 175.800 -0.449 0.000 1.103 363 F CA -0.679 57.177 58.000 -0.240 0.000 0.954 363 F CB 1.681 40.550 39.000 -0.219 0.000 1.267 363 F HN 0.262 nan 8.300 nan 0.000 0.444 364 H N 1.989 121.210 119.070 0.251 0.000 3.198 364 H HA 0.291 4.847 4.556 -0.000 0.000 0.317 364 H C -1.313 174.281 175.328 0.444 0.000 1.178 364 H CA -0.497 55.772 56.048 0.368 0.000 1.609 364 H CB 1.746 31.681 29.762 0.289 0.000 1.819 364 H HN 0.816 nan 8.280 nan 0.000 0.533 365 S N 1.176 117.204 115.700 0.546 0.000 2.549 365 S HA 0.230 4.700 4.470 -0.000 0.000 0.297 365 S C 1.257 175.899 174.600 0.069 0.000 1.115 365 S CA -0.178 58.173 58.200 0.252 0.000 1.059 365 S CB 1.226 64.572 63.200 0.245 0.000 1.046 365 S HN 0.585 nan 8.310 nan 0.000 0.506 366 S N 2.545 118.054 115.700 -0.318 0.000 2.562 366 S HA 0.133 4.603 4.470 -0.000 0.000 0.221 366 S C 0.670 175.168 174.600 -0.170 0.000 0.975 366 S CA -0.305 57.643 58.200 -0.420 0.000 0.918 366 S CB -0.387 62.424 63.200 -0.648 0.000 0.772 366 S HN 0.551 nan 8.310 nan 0.000 0.531 367 S N 2.359 118.019 115.700 -0.066 0.000 2.576 367 S HA 0.431 4.901 4.470 -0.000 0.000 0.272 367 S C 0.243 174.788 174.600 -0.093 0.000 1.352 367 S CA -0.299 57.886 58.200 -0.025 0.000 1.021 367 S CB 0.284 63.517 63.200 0.055 0.000 0.887 367 S HN 0.379 nan 8.310 nan 0.000 0.542 368 R N 1.045 121.502 120.500 -0.072 0.000 2.707 368 R HA 0.442 4.782 4.340 -0.000 0.000 0.272 368 R C -0.554 175.783 176.300 0.061 0.000 1.011 368 R CA -0.536 55.486 56.100 -0.130 0.000 0.893 368 R CB 1.146 31.314 30.300 -0.220 0.000 1.233 368 R HN 0.750 nan 8.270 nan 0.000 0.464 369 D N -0.051 120.452 120.400 0.172 0.000 3.455 369 D HA -0.177 4.463 4.640 -0.000 0.000 0.216 369 D C 0.422 176.790 176.300 0.114 0.000 1.510 369 D CA 1.975 56.054 54.000 0.131 0.000 1.128 369 D CB -1.089 39.745 40.800 0.057 0.000 0.680 369 D HN 0.901 nan 8.370 nan 0.000 0.828 370 G N -1.681 107.155 108.800 0.060 0.000 2.814 370 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.677 370 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.677 370 G C -0.510 174.431 174.900 0.069 0.000 1.429 370 G CA -0.074 45.070 45.100 0.074 0.000 0.868 370 G HN 0.597 nan 8.290 nan 0.000 0.553 371 Y N 0.736 121.080 120.300 0.072 0.000 2.717 371 Y HA 0.254 4.804 4.550 -0.000 0.000 0.330 371 Y C 1.767 177.703 175.900 0.060 0.000 1.217 371 Y CA 1.341 59.477 58.100 0.061 0.000 1.506 371 Y CB 0.428 38.919 38.460 0.051 0.000 1.268 371 Y HN 0.673 nan 8.280 nan 0.000 0.561 372 M N 2.182 121.905 119.600 0.205 0.000 2.353 372 M HA -0.268 4.212 4.480 -0.000 0.000 0.202 372 M C -0.487 175.878 176.300 0.109 0.000 0.434 372 M CA 0.474 55.866 55.300 0.153 0.000 0.477 372 M CB -1.694 31.003 32.600 0.161 0.000 1.592 372 M HN 0.751 nan 8.290 nan 0.000 0.895 373 Q N 1.996 121.852 119.800 0.093 0.000 2.294 373 Q HA 0.355 4.695 4.340 -0.000 0.000 0.257 373 Q C 1.051 177.077 176.000 0.044 0.000 0.955 373 Q CA 0.450 56.308 55.803 0.091 0.000 0.936 373 Q CB 0.781 29.586 28.738 0.112 0.000 1.188 373 Q HN 0.479 nan 8.270 nan 0.000 0.420 374 N N 3.432 122.153 118.700 0.035 0.000 2.457 374 N HA 0.036 4.776 4.740 -0.000 0.000 0.180 374 N C 0.679 176.135 175.510 -0.091 0.000 1.050 374 N CA 0.809 53.861 53.050 0.003 0.000 0.906 374 N CB -0.051 38.458 38.487 0.037 0.000 0.968 374 N HN 0.801 nan 8.380 nan 0.000 0.445 375 G N 0.221 108.863 108.800 -0.263 0.000 2.182 375 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.248 375 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.248 375 G C 0.406 174.859 174.900 -0.744 0.000 1.042 375 G CA 0.434 45.173 45.100 -0.602 0.000 0.775 375 G HN 0.678 nan 8.290 nan 0.000 0.501 376 Y N -0.591 119.345 120.300 -0.608 0.000 2.256 376 Y HA -0.093 4.457 4.550 -0.000 0.000 0.288 376 Y C 2.293 178.029 175.900 -0.273 0.000 1.155 376 Y CA 1.675 59.584 58.100 -0.318 0.000 1.203 376 Y CB -0.758 37.614 38.460 -0.146 0.000 0.980 376 Y HN 0.602 nan 8.280 nan 0.000 0.530 377 Y N 0.170 119.932 120.300 -0.896 0.000 2.583 377 Y HA 0.421 4.971 4.550 -0.000 0.000 0.293 377 Y C 1.821 177.593 175.900 -0.214 0.000 1.157 377 Y CA -0.804 56.961 58.100 -0.558 0.000 1.315 377 Y CB -1.184 36.922 38.460 -0.590 0.000 1.021 377 Y HN 0.340 nan 8.280 nan 0.000 0.536 378 G N 0.770 109.536 108.800 -0.056 0.000 2.622 378 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.307 378 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.307 378 G C 1.063 176.037 174.900 0.123 0.000 1.226 378 G CA 0.925 46.045 45.100 0.033 0.000 0.997 378 G HN 0.461 nan 8.290 nan 0.000 0.551 379 S N 0.296 116.032 115.700 0.061 0.000 2.597 379 S HA 0.361 4.831 4.470 -0.000 0.000 0.224 379 S C 0.684 175.299 174.600 0.025 0.000 0.955 379 S CA 0.279 58.507 58.200 0.046 0.000 0.933 379 S CB 0.136 63.349 63.200 0.022 0.000 0.788 379 S HN 0.698 nan 8.310 nan 0.000 0.488 380 L N 3.898 125.136 121.223 0.024 0.000 2.456 380 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 380 L C 0.757 177.597 176.870 -0.049 0.000 1.189 380 L CA -0.193 54.623 54.840 -0.040 0.000 0.846 380 L CB 0.383 42.411 42.059 -0.053 0.000 1.111 380 L HN 0.245 nan 8.230 nan 0.000 0.475 381 Q N 3.251 122.994 119.800 -0.096 0.000 2.394 381 Q HA -0.108 4.232 4.340 -0.000 0.000 0.303 381 Q C -0.442 175.570 176.000 0.020 0.000 1.117 381 Q CA 0.642 56.402 55.803 -0.072 0.000 0.966 381 Q CB -0.122 28.467 28.738 -0.249 0.000 1.275 381 Q HN 0.847 nan 8.270 nan 0.000 0.429 382 N N 0.753 119.519 118.700 0.111 0.000 2.235 382 N HA 0.125 4.865 4.740 -0.000 0.000 0.231 382 N C -0.960 174.666 175.510 0.192 0.000 1.177 382 N CA -0.346 52.790 53.050 0.144 0.000 0.874 382 N CB 0.035 38.545 38.487 0.038 0.000 1.097 382 N HN 0.626 nan 8.380 nan 0.000 0.518 383 Y N -2.312 118.055 120.300 0.112 0.000 2.625 383 Y HA 0.817 5.366 4.550 -0.000 0.000 0.338 383 Y C -0.652 175.312 175.900 0.108 0.000 1.123 383 Y CA -1.187 56.948 58.100 0.058 0.000 1.046 383 Y CB 0.903 39.382 38.460 0.030 0.000 1.299 383 Y HN 0.034 nan 8.280 nan 0.000 0.464 384 T N -0.315 114.338 114.554 0.164 0.000 2.896 384 T HA 0.745 5.095 4.350 -0.000 0.000 0.297 384 T C -2.720 172.096 174.700 0.193 0.000 1.108 384 T CA -1.424 60.745 62.100 0.115 0.000 1.004 384 T CB 1.481 70.387 68.868 0.065 0.000 1.159 384 T HN 0.819 nan 8.240 nan 0.000 0.499 385 P HA 0.683 nan 4.420 nan 0.000 0.279 385 P C -0.865 176.531 177.300 0.160 0.000 1.282 385 P CA -0.548 62.621 63.100 0.115 0.000 0.788 385 P CB 1.069 32.821 31.700 0.086 0.000 1.139 386 S N -1.926 113.826 115.700 0.087 0.000 2.537 386 S HA 0.322 4.792 4.470 -0.000 0.000 0.271 386 S C 0.410 175.041 174.600 0.051 0.000 1.148 386 S CA -0.512 57.743 58.200 0.093 0.000 0.868 386 S CB 0.954 64.127 63.200 -0.045 0.000 1.115 386 S HN 0.299 nan 8.310 nan 0.000 0.461 387 S N 2.018 117.755 115.700 0.062 0.000 2.558 387 S HA 0.335 4.805 4.470 -0.000 0.000 0.217 387 S C 0.379 174.988 174.600 0.015 0.000 0.975 387 S CA 0.033 58.254 58.200 0.034 0.000 0.912 387 S CB -0.380 62.844 63.200 0.039 0.000 0.776 387 S HN 0.524 nan 8.310 nan 0.000 0.526 388 L N 1.516 122.743 121.223 0.007 0.000 2.358 388 L HA 0.476 4.816 4.340 -0.000 0.000 0.268 388 L C -2.404 174.433 176.870 -0.056 0.000 1.032 388 L CA -2.713 52.116 54.840 -0.018 0.000 0.805 388 L CB -0.108 41.946 42.059 -0.008 0.000 1.253 388 L HN -0.148 nan 8.230 nan 0.000 0.452 389 P HA 0.239 nan 4.420 nan 0.000 0.265 389 P C -0.170 177.039 177.300 -0.152 0.000 1.187 389 P CA 0.128 63.171 63.100 -0.096 0.000 0.766 389 P CB 0.617 32.262 31.700 -0.092 0.000 0.820 390 G N 0.529 109.219 108.800 -0.183 0.000 2.348 390 G HA2 0.237 4.197 3.960 -0.000 0.000 0.296 390 G HA3 0.237 4.197 3.960 -0.000 0.000 0.296 390 G C -1.636 173.113 174.900 -0.252 0.000 1.258 390 G CA -0.773 44.162 45.100 -0.275 0.000 0.868 390 G HN 0.272 nan 8.290 nan 0.000 0.488 391 Y N 1.198 121.423 120.300 -0.126 0.000 2.620 391 Y HA 0.389 4.939 4.550 -0.000 0.000 0.330 391 Y C 0.673 176.539 175.900 -0.056 0.000 1.186 391 Y CA 0.294 58.346 58.100 -0.080 0.000 1.467 391 Y CB 0.802 39.227 38.460 -0.058 0.000 1.262 391 Y HN -0.055 nan 8.280 nan 0.000 0.550 392 K N 3.969 124.433 120.400 0.106 0.000 2.307 392 K HA 0.263 4.583 4.320 -0.000 0.000 0.263 392 K C -0.385 176.264 176.600 0.082 0.000 0.973 392 K CA -0.698 55.627 56.287 0.062 0.000 0.846 392 K CB 1.287 33.797 32.500 0.017 0.000 1.100 392 K HN 0.677 nan 8.250 nan 0.000 0.438 393 E N 0.939 121.180 120.200 0.067 0.000 2.404 393 E HA -0.043 4.307 4.350 -0.000 0.000 0.261 393 E C -0.368 176.260 176.600 0.046 0.000 1.074 393 E CA 0.149 56.583 56.400 0.057 0.000 0.917 393 E CB 0.524 30.251 29.700 0.044 0.000 0.965 393 E HN 0.247 nan 8.360 nan 0.000 0.433 394 D N 1.657 122.084 120.400 0.045 0.000 2.493 394 D HA 0.084 4.724 4.640 -0.000 0.000 0.235 394 D C -0.051 176.266 176.300 0.028 0.000 1.117 394 D CA -0.214 53.807 54.000 0.035 0.000 0.930 394 D CB 0.290 41.113 40.800 0.038 0.000 1.010 394 D HN 0.255 nan 8.370 nan 0.000 0.514 395 K N 0.358 120.773 120.400 0.024 0.000 2.360 395 K HA -0.106 4.214 4.320 -0.000 0.000 0.201 395 K C 1.811 178.420 176.600 0.015 0.000 1.046 395 K CA 0.914 57.213 56.287 0.020 0.000 0.945 395 K CB 0.128 32.639 32.500 0.018 0.000 0.750 395 K HN 0.332 nan 8.250 nan 0.000 0.464 396 S N 0.487 116.195 115.700 0.014 0.000 2.474 396 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 396 S C 1.939 176.543 174.600 0.007 0.000 0.997 396 S CA 0.717 58.923 58.200 0.010 0.000 0.949 396 S CB 0.012 63.218 63.200 0.010 0.000 0.766 396 S HN 0.262 nan 8.310 nan 0.000 0.517 397 A N 1.421 124.247 122.820 0.008 0.000 2.251 397 A HA 0.273 4.593 4.320 -0.000 0.000 0.209 397 A C 1.114 178.697 177.584 -0.002 0.000 1.187 397 A CA -0.397 51.641 52.037 0.001 0.000 0.823 397 A CB -0.555 18.448 19.000 0.005 0.000 0.846 397 A HN 0.620 nan 8.150 nan 0.000 0.486 398 R N 0.986 121.489 120.500 0.005 0.000 2.583 398 R HA -0.018 4.322 4.340 -0.000 0.000 0.274 398 R C -0.906 175.393 176.300 -0.002 0.000 0.998 398 R CA 0.080 56.185 56.100 0.008 0.000 1.081 398 R CB 0.092 30.399 30.300 0.012 0.000 0.940 398 R HN 0.252 nan 8.270 nan 0.000 0.413 399 D N 4.490 124.890 120.400 0.000 0.000 2.389 399 D HA 0.187 4.827 4.640 -0.000 0.000 0.247 399 D C -2.064 174.237 176.300 0.001 0.000 1.128 399 D CA -1.210 52.783 54.000 -0.012 0.000 0.884 399 D CB 0.909 41.706 40.800 -0.004 0.000 1.194 399 D HN 0.350 nan 8.370 nan 0.000 0.441 400 P HA 0.040 nan 4.420 nan 0.000 0.268 400 P C -0.555 176.766 177.300 0.034 0.000 1.208 400 P CA -0.143 62.956 63.100 -0.001 0.000 0.777 400 P CB 0.408 32.091 31.700 -0.028 0.000 0.875 401 K N 1.007 121.429 120.400 0.037 0.000 2.586 401 K HA -0.012 4.308 4.320 -0.000 0.000 0.280 401 K C -0.325 176.357 176.600 0.136 0.000 0.972 401 K CA 0.776 57.097 56.287 0.056 0.000 1.040 401 K CB -0.076 32.430 32.500 0.010 0.000 0.870 401 K HN 0.342 nan 8.250 nan 0.000 0.497 402 F N 4.055 123.974 119.950 -0.051 0.000 2.460 402 F HA 0.257 4.784 4.527 0.000 0.000 0.341 402 F C -0.603 175.127 175.800 -0.117 0.000 1.130 402 F CA -1.663 56.307 58.000 -0.050 0.000 0.962 402 F CB 0.848 39.864 39.000 0.027 0.000 1.171 402 F HN 0.366 nan 8.300 nan 0.000 0.436 403 N N 6.613 125.014 118.700 -0.499 0.000 2.439 403 N HA 0.210 4.949 4.740 -0.000 0.000 0.249 403 N C 0.689 175.689 175.510 -0.849 0.000 1.003 403 N CA -0.223 52.426 53.050 -0.668 0.000 0.942 403 N CB 0.779 38.826 38.487 -0.733 0.000 1.115 403 N HN 0.845 nan 8.380 nan 0.000 0.505 404 L N 2.386 123.190 121.223 -0.697 0.000 2.353 404 L HA -0.089 4.251 4.340 -0.000 0.000 0.220 404 L C 2.064 178.918 176.870 -0.027 0.000 1.133 404 L CA 0.844 55.406 54.840 -0.464 0.000 0.798 404 L CB -0.408 41.545 42.059 -0.176 0.000 0.922 404 L HN 0.585 nan 8.230 nan 0.000 0.445 405 A N -0.538 122.220 122.820 -0.103 0.000 2.019 405 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 405 A C 1.931 179.654 177.584 0.233 0.000 1.164 405 A CA 1.271 53.414 52.037 0.177 0.000 0.644 405 A CB -0.818 18.191 19.000 0.015 0.000 0.805 405 A HN 0.528 nan 8.150 nan 0.000 0.449 406 H N -0.887 118.212 119.070 0.049 0.000 2.524 406 H HA 0.041 4.597 4.556 -0.000 0.000 0.282 406 H C 1.784 177.229 175.328 0.194 0.000 1.016 406 H CA 1.132 57.258 56.048 0.131 0.000 1.270 406 H CB -0.004 29.881 29.762 0.205 0.000 1.394 406 H HN 0.761 nan 8.280 nan 0.000 0.568 407 I N -1.725 119.008 120.570 0.273 0.000 4.323 407 I HA 0.249 4.419 4.170 -0.000 0.000 0.328 407 I C 0.292 176.455 176.117 0.077 0.000 1.310 407 I CA -0.242 61.208 61.300 0.249 0.000 1.186 407 I CB 0.812 39.006 38.000 0.325 0.000 1.130 407 I HN 0.076 nan 8.210 nan 0.000 0.411 408 E N 0.717 120.935 120.200 0.029 0.000 2.449 408 E HA 0.408 4.758 4.350 -0.000 0.000 0.278 408 E C -0.930 175.536 176.600 -0.224 0.000 1.059 408 E CA -0.895 55.415 56.400 -0.149 0.000 0.854 408 E CB 1.405 30.923 29.700 -0.304 0.000 1.465 408 E HN -0.064 nan 8.360 nan 0.000 0.462 409 K N -0.540 119.565 120.400 -0.491 0.000 2.424 409 K HA 0.200 4.520 4.320 -0.000 0.000 0.198 409 K C -0.226 175.785 176.600 -0.981 0.000 1.190 409 K CA 0.235 56.215 56.287 -0.512 0.000 0.935 409 K CB 0.808 33.156 32.500 -0.253 0.000 1.087 409 K HN 0.373 nan 8.250 nan 0.000 0.524 410 E N -0.243 119.305 120.200 -1.087 0.000 2.202 410 E HA 0.283 4.633 4.350 -0.000 0.000 0.272 410 E C -0.594 175.283 176.600 -1.204 0.000 0.951 410 E CA -0.413 55.408 56.400 -0.965 0.000 0.813 410 E CB 1.163 30.554 29.700 -0.515 0.000 1.151 410 E HN 0.031 nan 8.360 nan 0.000 0.398 411 F N -0.201 119.706 119.950 -0.072 0.000 2.915 411 F HA 0.165 4.692 4.527 -0.000 0.000 0.347 411 F C 0.116 175.978 175.800 0.103 0.000 1.104 411 F CA -0.535 57.436 58.000 -0.049 0.000 1.126 411 F CB 0.805 39.770 39.000 -0.059 0.000 1.145 411 F HN 0.279 nan 8.300 nan 0.000 0.541 412 E N 1.552 121.997 120.200 0.408 0.000 2.414 412 E HA 0.155 4.504 4.350 -0.000 0.000 0.263 412 E C -0.031 176.869 176.600 0.501 0.000 1.000 412 E CA -0.085 56.535 56.400 0.368 0.000 0.914 412 E CB 0.915 30.742 29.700 0.211 0.000 0.948 412 E HN -0.106 nan 8.360 nan 0.000 0.444 413 V N 4.496 124.594 119.914 0.307 0.000 2.458 413 V HA 0.039 4.159 4.120 -0.000 0.000 0.287 413 V C -0.436 175.871 176.094 0.356 0.000 1.009 413 V CA 0.453 62.944 62.300 0.320 0.000 1.091 413 V CB -0.579 31.355 31.823 0.185 0.000 0.960 413 V HN 0.587 nan 8.190 nan 0.000 0.476 414 W N 4.830 126.207 121.300 0.128 0.000 2.959 414 W HA 0.392 5.052 4.660 -0.000 0.000 0.358 414 W C -0.911 175.517 176.519 -0.152 0.000 1.228 414 W CA -1.387 55.818 57.345 -0.234 0.000 1.183 414 W CB 1.370 30.286 29.460 -0.907 0.000 1.467 414 W HN 0.535 nan 8.180 nan 0.000 0.578 415 N N 2.154 120.572 118.700 -0.469 0.000 2.602 415 N HA 0.123 4.863 4.740 -0.000 0.000 0.238 415 N C -1.083 174.060 175.510 -0.612 0.000 1.084 415 N CA -0.154 52.654 53.050 -0.402 0.000 0.952 415 N CB -0.193 38.075 38.487 -0.365 0.000 1.244 415 N HN 0.271 nan 8.380 nan 0.000 0.512 416 W N 1.101 122.285 121.300 -0.194 0.000 2.345 416 W HA 0.139 4.799 4.660 0.000 0.000 0.308 416 W C 0.698 177.153 176.519 -0.107 0.000 1.273 416 W CA -0.542 56.728 57.345 -0.125 0.000 1.243 416 W CB 0.520 29.991 29.460 0.018 0.000 1.260 416 W HN 0.350 nan 8.180 nan 0.000 0.509 417 D N 3.087 123.519 120.400 0.053 0.000 2.363 417 D HA -0.138 4.502 4.640 -0.000 0.000 0.263 417 D C 0.834 177.265 176.300 0.219 0.000 1.258 417 D CA 0.318 54.371 54.000 0.088 0.000 0.907 417 D CB 0.205 41.022 40.800 0.028 0.000 1.107 417 D HN 0.509 nan 8.370 nan 0.000 0.495 418 Y N 4.082 124.454 120.300 0.120 0.000 2.193 418 Y HA -0.250 4.300 4.550 -0.000 0.000 0.285 418 Y C 2.118 178.103 175.900 0.141 0.000 1.166 418 Y CA 1.214 59.399 58.100 0.142 0.000 1.181 418 Y CB 0.299 38.831 38.460 0.119 0.000 0.976 418 Y HN 0.431 nan 8.280 nan 0.000 0.520 419 R N -0.613 120.093 120.500 0.342 0.000 2.193 419 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 419 R C 2.169 178.587 176.300 0.196 0.000 1.110 419 R CA 0.881 57.144 56.100 0.272 0.000 0.988 419 R CB -0.305 30.126 30.300 0.219 0.000 0.871 419 R HN 0.337 nan 8.270 nan 0.000 0.458 420 A N 0.481 123.410 122.820 0.181 0.000 2.095 420 A HA -0.080 4.240 4.320 -0.000 0.000 0.212 420 A C 1.543 179.203 177.584 0.127 0.000 1.162 420 A CA 0.862 52.984 52.037 0.143 0.000 0.753 420 A CB 0.034 19.127 19.000 0.155 0.000 0.840 420 A HN 0.193 nan 8.150 nan 0.000 0.468 421 D N -0.393 120.091 120.400 0.140 0.000 2.162 421 D HA -0.051 4.589 4.640 -0.000 0.000 0.203 421 D C 0.146 176.506 176.300 0.100 0.000 0.967 421 D CA 1.094 55.142 54.000 0.079 0.000 0.840 421 D CB 0.225 41.026 40.800 0.000 0.000 0.972 421 D HN 0.336 nan 8.370 nan 0.000 0.482 422 D N -1.207 119.301 120.400 0.181 0.000 2.966 422 D HA 0.098 4.738 4.640 -0.000 0.000 0.222 422 D C -1.111 175.193 176.300 0.008 0.000 1.292 422 D CA -0.303 53.781 54.000 0.141 0.000 0.907 422 D CB 1.498 42.493 40.800 0.324 0.000 1.621 422 D HN 0.033 nan 8.370 nan 0.000 0.557 423 S N 1.958 117.510 115.700 -0.247 0.000 2.902 423 S HA 0.132 4.602 4.470 -0.000 0.000 0.250 423 S C -0.118 173.815 174.600 -1.111 0.000 1.046 423 S CA -0.667 57.043 58.200 -0.817 0.000 1.069 423 S CB 0.226 63.184 63.200 -0.404 0.000 0.967 423 S HN 0.312 nan 8.310 nan 0.000 0.530 424 D N 1.580 121.622 120.400 -0.596 0.000 2.563 424 D HA 0.260 4.900 4.640 -0.000 0.000 0.222 424 D C 0.228 176.330 176.300 -0.332 0.000 1.145 424 D CA -0.617 53.181 54.000 -0.335 0.000 1.001 424 D CB -0.398 40.371 40.800 -0.052 0.000 1.049 424 D HN 0.496 nan 8.370 nan 0.000 0.515 425 Y N 0.268 120.342 120.300 -0.376 0.000 2.475 425 Y HA -0.026 4.524 4.550 -0.000 0.000 0.289 425 Y C 0.885 176.438 175.900 -0.579 0.000 1.121 425 Y CA 0.286 58.007 58.100 -0.632 0.000 1.257 425 Y CB 0.126 37.906 38.460 -1.134 0.000 1.026 425 Y HN 0.347 nan 8.280 nan 0.000 0.555 426 Y N -2.220 118.157 120.300 0.128 0.000 2.444 426 Y HA 0.047 4.597 4.550 -0.000 0.000 0.252 426 Y C 2.183 178.137 175.900 0.090 0.000 1.091 426 Y CA 0.146 58.308 58.100 0.103 0.000 1.276 426 Y CB -0.164 38.359 38.460 0.104 0.000 1.170 426 Y HN -0.095 nan 8.280 nan 0.000 0.517 427 T N 0.406 115.081 114.554 0.203 0.000 2.643 427 T HA -0.205 4.145 4.350 -0.000 0.000 0.264 427 T C 1.748 176.544 174.700 0.159 0.000 1.045 427 T CA 1.799 64.030 62.100 0.218 0.000 1.155 427 T CB -0.255 68.799 68.868 0.309 0.000 0.863 427 T HN 0.370 nan 8.240 nan 0.000 0.420 428 Q N 0.285 120.101 119.800 0.027 0.000 2.079 428 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 428 Q C -0.488 175.271 176.000 -0.400 0.000 0.974 428 Q CA 1.263 56.999 55.803 -0.111 0.000 0.840 428 Q CB -1.031 27.594 28.738 -0.188 0.000 0.898 428 Q HN 0.455 nan 8.270 nan 0.000 0.430 429 P HA -0.127 nan 4.420 nan 0.000 0.217 429 P C 1.323 178.703 177.300 0.134 0.000 1.150 429 P CA 1.816 64.783 63.100 -0.221 0.000 0.832 429 P CB -0.356 31.368 31.700 0.040 0.000 0.787 430 G N 0.046 108.956 108.800 0.183 0.000 2.418 430 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 430 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 430 G C 1.260 176.288 174.900 0.213 0.000 1.158 430 G CA 0.808 46.052 45.100 0.241 0.000 0.771 430 G HN 0.157 nan 8.290 nan 0.000 0.545 431 D N -0.538 119.959 120.400 0.161 0.000 2.117 431 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 431 D C 1.935 178.295 176.300 0.100 0.000 0.987 431 D CA 0.806 54.886 54.000 0.133 0.000 0.829 431 D CB -0.382 40.512 40.800 0.157 0.000 0.961 431 D HN 0.362 nan 8.370 nan 0.000 0.460 432 Y N 0.494 120.772 120.300 -0.037 0.000 2.097 432 Y HA -0.336 4.214 4.550 -0.000 0.000 0.282 432 Y C 2.370 178.276 175.900 0.010 0.000 1.152 432 Y CA 1.656 59.755 58.100 -0.002 0.000 1.136 432 Y CB -0.816 37.643 38.460 -0.002 0.000 0.975 432 Y HN 0.019 nan 8.280 nan 0.000 0.498 433 Y N 1.039 121.259 120.300 -0.133 0.000 2.114 433 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 433 Y C 2.518 178.266 175.900 -0.253 0.000 1.165 433 Y CA 2.398 60.332 58.100 -0.277 0.000 1.148 433 Y CB -0.449 37.886 38.460 -0.209 0.000 0.972 433 Y HN 0.057 nan 8.280 nan 0.000 0.504 434 R N -0.284 120.203 120.500 -0.023 0.000 2.148 434 R HA -0.114 4.226 4.340 -0.000 0.000 0.227 434 R C 2.575 178.750 176.300 -0.208 0.000 1.103 434 R CA 1.242 57.284 56.100 -0.096 0.000 0.983 434 R CB -0.448 29.893 30.300 0.068 0.000 0.874 434 R HN 0.503 nan 8.270 nan 0.000 0.451 435 S N 0.559 116.129 115.700 -0.217 0.000 2.474 435 S HA -0.014 4.456 4.470 -0.000 0.000 0.235 435 S C 0.941 175.351 174.600 -0.315 0.000 0.997 435 S CA 0.233 58.301 58.200 -0.219 0.000 0.949 435 S CB -0.237 62.867 63.200 -0.161 0.000 0.766 435 S HN 0.110 nan 8.310 nan 0.000 0.517 436 L N 2.714 123.652 121.223 -0.475 0.000 2.416 436 L HA 0.345 4.685 4.340 -0.000 0.000 0.272 436 L C -2.165 174.480 176.870 -0.373 0.000 1.161 436 L CA -2.186 52.361 54.840 -0.488 0.000 0.845 436 L CB -0.047 41.628 42.059 -0.641 0.000 1.119 436 L HN 0.086 nan 8.230 nan 0.000 0.464 437 P HA -0.025 nan 4.420 nan 0.000 0.267 437 P C 0.200 177.353 177.300 -0.245 0.000 1.200 437 P CA -0.085 62.884 63.100 -0.218 0.000 0.772 437 P CB 0.765 32.365 31.700 -0.168 0.000 0.855 438 A N 3.352 126.058 122.820 -0.189 0.000 1.908 438 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 438 A C 1.823 179.304 177.584 -0.172 0.000 1.181 438 A CA 2.080 54.011 52.037 -0.177 0.000 0.627 438 A CB -1.285 17.650 19.000 -0.108 0.000 0.818 438 A HN 0.690 nan 8.150 nan 0.000 0.445 439 D N -0.187 120.130 120.400 -0.138 0.000 2.117 439 D HA -0.252 4.388 4.640 -0.000 0.000 0.197 439 D C 1.736 177.935 176.300 -0.169 0.000 0.987 439 D CA 1.588 55.516 54.000 -0.119 0.000 0.829 439 D CB -0.751 40.003 40.800 -0.077 0.000 0.961 439 D HN 0.681 nan 8.370 nan 0.000 0.460 440 E N 1.069 121.138 120.200 -0.218 0.000 2.077 440 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 440 E C 2.088 178.478 176.600 -0.350 0.000 0.989 440 E CA 0.975 57.207 56.400 -0.280 0.000 0.800 440 E CB 0.090 29.602 29.700 -0.313 0.000 0.746 440 E HN 0.234 nan 8.360 nan 0.000 0.452 441 K N 0.193 120.330 120.400 -0.438 0.000 2.063 441 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 441 K C 2.149 178.277 176.600 -0.786 0.000 1.048 441 K CA 1.388 57.294 56.287 -0.634 0.000 0.928 441 K CB -0.019 32.095 32.500 -0.644 0.000 0.713 441 K HN 0.091 nan 8.250 nan 0.000 0.442 442 E N 0.612 120.540 120.200 -0.454 0.000 2.107 442 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 442 E C 1.995 178.500 176.600 -0.158 0.000 0.982 442 E CA 0.912 57.155 56.400 -0.262 0.000 0.809 442 E CB -0.019 29.643 29.700 -0.064 0.000 0.756 442 E HN 0.254 nan 8.360 nan 0.000 0.459 443 R N 0.358 120.766 120.500 -0.154 0.000 2.091 443 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 443 R C 2.498 178.760 176.300 -0.063 0.000 1.136 443 R CA 1.098 57.151 56.100 -0.078 0.000 0.959 443 R CB -0.480 29.766 30.300 -0.090 0.000 0.856 443 R HN 0.109 nan 8.270 nan 0.000 0.437 444 L N 0.273 121.406 121.223 -0.150 0.000 2.017 444 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 444 L C 1.844 178.735 176.870 0.035 0.000 1.073 444 L CA 1.884 56.679 54.840 -0.076 0.000 0.745 444 L CB -0.478 41.485 42.059 -0.159 0.000 0.894 444 L HN 0.207 nan 8.230 nan 0.000 0.432 445 H N -1.314 117.778 119.070 0.037 0.000 2.352 445 H HA -0.216 4.340 4.556 -0.000 0.000 0.299 445 H C 1.841 177.207 175.328 0.063 0.000 1.097 445 H CA 1.368 57.447 56.048 0.052 0.000 1.311 445 H CB -0.118 29.678 29.762 0.056 0.000 1.377 445 H HN 0.514 nan 8.280 nan 0.000 0.504 446 D N -0.274 120.239 120.400 0.188 0.000 2.144 446 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 446 D C 2.032 178.395 176.300 0.104 0.000 0.978 446 D CA 1.483 55.589 54.000 0.177 0.000 0.833 446 D CB -0.001 40.905 40.800 0.177 0.000 0.961 446 D HN 0.167 nan 8.370 nan 0.000 0.470 447 T N -0.151 114.468 114.554 0.108 0.000 2.708 447 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 447 T C 2.009 176.817 174.700 0.179 0.000 1.037 447 T CA 1.105 63.280 62.100 0.125 0.000 1.146 447 T CB -0.225 68.725 68.868 0.138 0.000 0.865 447 T HN 0.182 nan 8.240 nan 0.000 0.435 448 I N 0.976 121.669 120.570 0.204 0.000 2.202 448 I HA -0.050 4.119 4.170 -0.000 0.000 0.242 448 I C 2.929 179.118 176.117 0.119 0.000 1.091 448 I CA 1.202 62.653 61.300 0.252 0.000 1.368 448 I CB -0.787 37.337 38.000 0.206 0.000 1.058 448 I HN 0.295 nan 8.210 nan 0.000 0.410 449 G N 0.331 109.171 108.800 0.066 0.000 2.469 449 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 449 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 449 G C 1.621 176.481 174.900 -0.067 0.000 1.150 449 G CA 0.792 45.911 45.100 0.032 0.000 0.763 449 G HN 0.344 nan 8.290 nan 0.000 0.561 450 E N 0.652 120.704 120.200 -0.245 0.000 2.106 450 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 450 E C 2.612 179.213 176.600 0.001 0.000 0.984 450 E CA 1.149 57.268 56.400 -0.469 0.000 0.806 450 E CB -0.344 28.989 29.700 -0.611 0.000 0.750 450 E HN 0.346 nan 8.360 nan 0.000 0.458 451 S N 0.215 116.046 115.700 0.219 0.000 2.345 451 S HA -0.054 4.416 4.470 -0.000 0.000 0.220 451 S C 2.214 177.052 174.600 0.396 0.000 1.031 451 S CA 0.851 59.374 58.200 0.538 0.000 0.996 451 S CB -0.245 63.443 63.200 0.814 0.000 0.882 451 S HN 0.305 nan 8.310 nan 0.000 0.445 452 L N 1.240 122.488 121.223 0.041 0.000 2.187 452 L HA -0.099 4.241 4.340 -0.000 0.000 0.213 452 L C 2.755 179.569 176.870 -0.094 0.000 1.100 452 L CA 1.066 55.762 54.840 -0.240 0.000 0.765 452 L CB -0.614 41.221 42.059 -0.373 0.000 0.904 452 L HN 0.419 nan 8.230 nan 0.000 0.437 453 A N -1.134 121.633 122.820 -0.088 0.000 2.125 453 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 453 A C 1.919 179.372 177.584 -0.219 0.000 1.156 453 A CA 1.132 53.083 52.037 -0.143 0.000 0.671 453 A CB -0.703 18.214 19.000 -0.138 0.000 0.794 453 A HN 0.482 nan 8.150 nan 0.000 0.459 454 H N -0.988 118.001 119.070 -0.135 0.000 2.547 454 H HA 0.103 4.659 4.556 -0.000 0.000 0.272 454 H C 0.186 175.497 175.328 -0.028 0.000 0.989 454 H CA 0.504 56.449 56.048 -0.172 0.000 1.214 454 H CB -0.102 29.312 29.762 -0.579 0.000 1.389 454 H HN 0.234 nan 8.280 nan 0.000 0.577 455 V N 2.448 122.434 119.914 0.120 0.000 2.614 455 V HA -0.043 4.077 4.120 -0.000 0.000 0.291 455 V C 1.609 177.728 176.094 0.041 0.000 1.049 455 V CA 0.699 63.087 62.300 0.145 0.000 1.038 455 V CB 1.531 33.439 31.823 0.143 0.000 0.980 455 V HN 0.460 nan 8.190 nan 0.000 0.481 456 T N 0.216 114.768 114.554 -0.003 0.000 3.040 456 T HA 0.136 4.486 4.350 -0.000 0.000 0.250 456 T C 0.499 174.978 174.700 -0.369 0.000 1.058 456 T CA 0.157 62.139 62.100 -0.196 0.000 0.988 456 T CB -0.154 68.555 68.868 -0.264 0.000 0.993 456 T HN 0.688 nan 8.240 nan 0.000 0.519 457 H N 1.383 120.476 119.070 0.038 0.000 2.638 457 H HA 0.408 4.964 4.556 -0.000 0.000 0.303 457 H C 0.435 175.771 175.328 0.014 0.000 1.034 457 H CA -0.632 55.433 56.048 0.027 0.000 1.225 457 H CB 1.794 31.578 29.762 0.037 0.000 1.394 457 H HN 0.166 nan 8.280 nan 0.000 0.477 458 K N 1.731 122.175 120.400 0.073 0.000 2.152 458 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 458 K C 1.866 178.483 176.600 0.028 0.000 1.048 458 K CA 1.060 57.364 56.287 0.029 0.000 0.933 458 K CB 0.302 32.805 32.500 0.005 0.000 0.721 458 K HN 0.599 nan 8.250 nan 0.000 0.447 459 E N 1.053 121.285 120.200 0.052 0.000 2.118 459 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 459 E C 1.841 178.451 176.600 0.015 0.000 0.992 459 E CA 1.087 57.501 56.400 0.024 0.000 0.804 459 E CB 0.013 29.730 29.700 0.028 0.000 0.741 459 E HN 0.289 nan 8.360 nan 0.000 0.458 460 I N 0.236 120.841 120.570 0.059 0.000 2.233 460 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 460 I C 2.408 178.540 176.117 0.025 0.000 1.093 460 I CA 0.621 61.966 61.300 0.075 0.000 1.380 460 I CB -0.214 37.879 38.000 0.155 0.000 1.067 460 I HN 0.055 nan 8.210 nan 0.000 0.413 461 V N 1.103 121.016 119.914 -0.001 0.000 2.295 461 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 461 V C 2.108 178.148 176.094 -0.091 0.000 1.049 461 V CA 2.066 64.322 62.300 -0.074 0.000 1.024 461 V CB -0.761 31.019 31.823 -0.070 0.000 0.648 461 V HN 0.399 nan 8.190 nan 0.000 0.447 462 D N -0.046 120.312 120.400 -0.071 0.000 2.123 462 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 462 D C 2.110 178.315 176.300 -0.158 0.000 0.992 462 D CA 1.484 55.428 54.000 -0.094 0.000 0.833 462 D CB -0.275 40.484 40.800 -0.068 0.000 0.954 462 D HN 0.416 nan 8.370 nan 0.000 0.455 463 K N 0.194 120.496 120.400 -0.163 0.000 2.032 463 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 463 K C 2.145 178.440 176.600 -0.508 0.000 1.048 463 K CA 1.334 57.451 56.287 -0.282 0.000 0.927 463 K CB 0.055 32.462 32.500 -0.154 0.000 0.712 463 K HN -0.102 nan 8.250 nan 0.000 0.441 464 Q N 0.827 120.441 119.800 -0.310 0.000 2.084 464 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 464 Q C 1.921 177.605 176.000 -0.526 0.000 0.978 464 Q CA 1.538 57.119 55.803 -0.370 0.000 0.844 464 Q CB -0.155 28.462 28.738 -0.203 0.000 0.898 464 Q HN 0.371 nan 8.270 nan 0.000 0.426 465 L N 0.308 121.374 121.223 -0.261 0.000 2.083 465 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 465 L C 2.417 179.182 176.870 -0.174 0.000 1.083 465 L CA 1.131 55.916 54.840 -0.093 0.000 0.752 465 L CB -0.526 41.509 42.059 -0.039 0.000 0.899 465 L HN 0.212 nan 8.230 nan 0.000 0.433 466 E N -0.258 119.784 120.200 -0.264 0.000 2.097 466 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 466 E C 2.211 178.645 176.600 -0.277 0.000 1.000 466 E CA 1.387 57.626 56.400 -0.269 0.000 0.804 466 E CB -0.270 29.256 29.700 -0.290 0.000 0.740 466 E HN 0.528 nan 8.360 nan 0.000 0.454 467 H N -0.638 118.266 119.070 -0.276 0.000 2.353 467 H HA -0.073 4.482 4.556 -0.000 0.000 0.300 467 H C 2.282 177.424 175.328 -0.311 0.000 1.090 467 H CA 0.993 56.878 56.048 -0.272 0.000 1.327 467 H CB -0.880 28.777 29.762 -0.174 0.000 1.383 467 H HN 0.248 nan 8.280 nan 0.000 0.508 468 F N 1.217 121.064 119.950 -0.172 0.000 2.126 468 F HA -0.236 4.291 4.527 0.000 0.000 0.299 468 F C 2.707 178.297 175.800 -0.350 0.000 1.096 468 F CA 1.224 58.931 58.000 -0.488 0.000 1.255 468 F CB -0.076 38.520 39.000 -0.674 0.000 0.997 468 F HN 0.087 nan 8.300 nan 0.000 0.479 469 K N 1.113 121.463 120.400 -0.083 0.000 2.063 469 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 469 K C 1.792 178.314 176.600 -0.129 0.000 1.048 469 K CA 1.495 57.724 56.287 -0.096 0.000 0.928 469 K CB -0.109 32.329 32.500 -0.103 0.000 0.713 469 K HN 0.090 nan 8.250 nan 0.000 0.442 470 K N -0.324 119.921 120.400 -0.259 0.000 2.148 470 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 470 K C 2.092 178.591 176.600 -0.169 0.000 1.050 470 K CA 1.009 57.064 56.287 -0.387 0.000 0.942 470 K CB -0.060 31.799 32.500 -1.068 0.000 0.724 470 K HN 0.245 nan 8.250 nan 0.000 0.446 471 A N 0.960 123.763 122.820 -0.028 0.000 1.872 471 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 471 A C 0.732 178.387 177.584 0.119 0.000 1.187 471 A CA 1.099 53.232 52.037 0.161 0.000 0.614 471 A CB 0.187 19.354 19.000 0.279 0.000 0.826 471 A HN 0.253 nan 8.150 nan 0.000 0.442 472 D N -3.286 117.145 120.400 0.052 0.000 2.795 472 D HA 0.239 4.879 4.640 -0.000 0.000 0.206 472 D C -2.659 173.637 176.300 -0.006 0.000 1.278 472 D CA -1.050 52.971 54.000 0.034 0.000 0.839 472 D CB 1.540 42.355 40.800 0.026 0.000 1.700 472 D HN -0.187 nan 8.370 nan 0.000 0.549 473 P HA -0.083 nan 4.420 nan 0.000 0.216 473 P C 1.059 178.360 177.300 0.002 0.000 1.150 473 P CA 1.126 64.223 63.100 -0.005 0.000 0.837 473 P CB 0.400 32.104 31.700 0.006 0.000 0.786 474 K N -1.739 118.689 120.400 0.046 0.000 2.288 474 K HA -0.137 4.183 4.320 -0.000 0.000 0.201 474 K C 2.181 178.816 176.600 0.057 0.000 1.048 474 K CA 0.905 57.241 56.287 0.081 0.000 0.956 474 K CB -0.485 32.125 32.500 0.184 0.000 0.746 474 K HN 0.302 nan 8.250 nan 0.000 0.461 475 Y N 1.131 121.246 120.300 -0.309 0.000 2.163 475 Y HA -0.254 4.296 4.550 -0.000 0.000 0.288 475 Y C 2.364 178.071 175.900 -0.322 0.000 1.136 475 Y CA 0.807 58.580 58.100 -0.546 0.000 1.147 475 Y CB 0.041 37.839 38.460 -1.104 0.000 0.987 475 Y HN 0.062 nan 8.280 nan 0.000 0.509 476 A N 0.599 123.368 122.820 -0.085 0.000 1.883 476 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 476 A C 2.082 179.605 177.584 -0.102 0.000 1.186 476 A CA 2.063 54.056 52.037 -0.074 0.000 0.624 476 A CB -1.061 17.917 19.000 -0.038 0.000 0.822 476 A HN 0.695 nan 8.150 nan 0.000 0.444 477 E N -0.617 119.522 120.200 -0.101 0.000 2.058 477 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 477 E C 2.037 178.520 176.600 -0.194 0.000 0.997 477 E CA 1.343 57.679 56.400 -0.107 0.000 0.801 477 E CB -0.476 29.185 29.700 -0.066 0.000 0.746 477 E HN 0.507 nan 8.360 nan 0.000 0.450 478 G N 0.366 108.926 108.800 -0.401 0.000 2.404 478 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 478 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 478 G C 1.674 176.306 174.900 -0.447 0.000 1.174 478 G CA 0.817 45.439 45.100 -0.797 0.000 0.780 478 G HN 0.236 nan 8.290 nan 0.000 0.537 479 V N 0.881 120.605 119.914 -0.318 0.000 2.287 479 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 479 V C 2.691 178.744 176.094 -0.069 0.000 1.053 479 V CA 2.347 64.572 62.300 -0.125 0.000 1.027 479 V CB -0.448 31.237 31.823 -0.230 0.000 0.646 479 V HN 0.405 nan 8.190 nan 0.000 0.447 480 K N 0.182 120.535 120.400 -0.078 0.000 2.032 480 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 480 K C 2.334 178.914 176.600 -0.034 0.000 1.048 480 K CA 1.947 58.206 56.287 -0.046 0.000 0.927 480 K CB -0.190 32.281 32.500 -0.049 0.000 0.712 480 K HN 0.367 nan 8.250 nan 0.000 0.441 481 K N -0.102 120.270 120.400 -0.046 0.000 2.057 481 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 481 K C 1.911 178.516 176.600 0.009 0.000 1.049 481 K CA 1.263 57.536 56.287 -0.023 0.000 0.931 481 K CB -0.125 32.357 32.500 -0.030 0.000 0.714 481 K HN 0.226 nan 8.250 nan 0.000 0.440 482 A N 1.191 124.037 122.820 0.043 0.000 1.930 482 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 482 A C 2.000 179.689 177.584 0.175 0.000 1.175 482 A CA 1.122 53.240 52.037 0.135 0.000 0.627 482 A CB -0.508 18.603 19.000 0.186 0.000 0.815 482 A HN 0.392 nan 8.150 nan 0.000 0.443 483 L N 0.159 121.431 121.223 0.081 0.000 1.989 483 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 483 L C 2.080 178.973 176.870 0.039 0.000 1.071 483 L CA 2.661 57.531 54.840 0.050 0.000 0.749 483 L CB -0.797 41.257 42.059 -0.009 0.000 0.890 483 L HN 0.505 nan 8.230 nan 0.000 0.431 484 E N -0.393 119.813 120.200 0.009 0.000 2.085 484 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 484 E C 2.196 178.783 176.600 -0.022 0.000 0.994 484 E CA 1.631 58.025 56.400 -0.011 0.000 0.801 484 E CB -0.210 29.477 29.700 -0.020 0.000 0.743 484 E HN 0.488 nan 8.360 nan 0.000 0.453 485 K N 0.175 120.555 120.400 -0.032 0.000 2.063 485 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 485 K C 1.922 178.422 176.600 -0.168 0.000 1.048 485 K CA 1.453 57.673 56.287 -0.113 0.000 0.928 485 K CB -0.062 32.340 32.500 -0.164 0.000 0.713 485 K HN 0.288 nan 8.250 nan 0.000 0.442 486 H N 0.093 119.141 119.070 -0.037 0.000 2.502 486 H HA -0.007 4.549 4.556 -0.000 0.000 0.283 486 H C 2.001 177.276 175.328 -0.088 0.000 1.015 486 H CA 0.941 56.955 56.048 -0.057 0.000 1.298 486 H CB 0.387 30.116 29.762 -0.056 0.000 1.411 486 H HN 0.417 nan 8.280 nan 0.000 0.556 487 Q N 0.452 120.262 119.800 0.016 0.000 2.083 487 Q HA -0.081 4.259 4.340 -0.000 0.000 0.198 487 Q C 2.336 178.312 176.000 -0.040 0.000 0.969 487 Q CA 0.590 56.375 55.803 -0.031 0.000 0.838 487 Q CB 0.311 29.029 28.738 -0.033 0.000 0.900 487 Q HN 0.130 nan 8.270 nan 0.000 0.436 488 K N 0.623 120.998 120.400 -0.041 0.000 2.063 488 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 488 K C 1.876 178.447 176.600 -0.047 0.000 1.048 488 K CA 1.346 57.605 56.287 -0.045 0.000 0.928 488 K CB -0.102 32.367 32.500 -0.051 0.000 0.713 488 K HN 0.263 nan 8.250 nan 0.000 0.442 489 M N -0.295 119.270 119.600 -0.058 0.000 2.460 489 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 489 M C 2.105 178.386 176.300 -0.031 0.000 1.071 489 M CA 1.071 56.341 55.300 -0.050 0.000 1.096 489 M CB -0.095 32.466 32.600 -0.065 0.000 1.408 489 M HN 0.097 nan 8.290 nan 0.000 0.463 490 M N -0.497 119.081 119.600 -0.037 0.000 2.200 490 M HA -0.046 4.434 4.480 -0.000 0.000 0.265 490 M C 0.301 176.583 176.300 -0.031 0.000 1.066 490 M CA 1.364 56.638 55.300 -0.043 0.000 1.127 490 M CB 0.248 32.799 32.600 -0.083 0.000 1.379 490 M HN 0.036 nan 8.290 nan 0.000 0.420 491 K N 0.000 120.383 120.400 -0.028 0.000 2.780 491 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 491 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 491 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 491 K HN 0.000 nan 8.250 nan 0.000 0.543