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 2q38_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.330 175.328 0.003 0.000 0.993 4 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 4 H CB 0.000 29.787 29.762 0.042 0.000 1.292 5 W N 2.751 124.123 121.300 0.119 0.000 2.209 5 W HA 0.475 5.188 4.660 0.089 0.000 0.344 5 W C -0.014 176.507 176.519 0.003 0.000 1.285 5 W CA 0.763 58.112 57.345 0.006 0.000 1.267 5 W CB -0.020 29.255 29.460 -0.308 0.000 1.167 5 W HN 0.360 nan 8.180 nan 0.000 0.574 6 G N 1.749 110.691 108.800 0.238 0.000 2.694 6 G HA2 0.410 4.424 3.960 0.091 0.000 0.246 6 G HA3 0.410 4.424 3.960 0.091 0.000 0.246 6 G C -1.679 173.187 174.900 -0.057 0.000 1.205 6 G CA -0.704 44.337 45.100 -0.100 0.000 0.891 6 G HN 0.483 nan 8.290 nan 0.000 0.515 7 Y N 0.672 120.983 120.300 0.019 0.000 2.675 7 Y HA 0.443 5.048 4.550 0.092 0.000 0.248 7 Y C 1.595 177.451 175.900 -0.072 0.000 1.161 7 Y CA -0.256 57.854 58.100 0.016 0.000 1.203 7 Y CB 0.956 39.421 38.460 0.008 0.000 1.262 7 Y HN 0.645 nan 8.280 nan 0.000 0.544 8 G N 0.352 109.159 108.800 0.012 0.000 2.621 8 G HA2 0.054 4.069 3.960 0.091 0.000 0.271 8 G HA3 0.054 4.069 3.960 0.091 0.000 0.271 8 G C 0.937 175.824 174.900 -0.022 0.000 1.236 8 G CA -0.395 44.708 45.100 0.005 0.000 0.958 8 G HN 0.210 nan 8.290 nan 0.000 0.512 9 K N -1.150 119.209 120.400 -0.069 0.000 2.152 9 K HA -0.128 4.246 4.320 0.091 0.000 0.206 9 K C 1.550 177.960 176.600 -0.317 0.000 1.048 9 K CA 1.286 57.439 56.287 -0.223 0.000 0.933 9 K CB -0.095 32.197 32.500 -0.347 0.000 0.721 9 K HN 0.627 nan 8.250 nan 0.000 0.447 10 H N -1.189 117.839 119.070 -0.069 0.000 2.622 10 H HA 0.068 4.678 4.556 0.090 0.000 0.269 10 H C 0.475 175.389 175.328 -0.690 0.000 0.977 10 H CA 0.561 56.409 56.048 -0.334 0.000 1.179 10 H CB 0.560 30.178 29.762 -0.240 0.000 1.458 10 H HN 0.396 nan 8.280 nan 0.000 0.531 11 N N 0.031 118.605 118.700 -0.211 0.000 2.167 11 N HA 0.057 4.851 4.740 0.091 0.000 0.234 11 N C 0.809 176.455 175.510 0.226 0.000 1.312 11 N CA -0.011 52.989 53.050 -0.083 0.000 0.861 11 N CB -0.034 38.390 38.487 -0.104 0.000 1.217 11 N HN 0.032 nan 8.380 nan 0.000 0.504 12 G N 1.358 110.252 108.800 0.155 0.000 2.588 12 G HA2 0.304 4.318 3.960 0.091 0.000 0.278 12 G HA3 0.304 4.318 3.960 0.091 0.000 0.278 12 G C -1.511 172.942 174.900 -0.746 0.000 1.307 12 G CA -1.047 43.988 45.100 -0.109 0.000 1.016 12 G HN -0.069 nan 8.290 nan 0.000 0.503 13 P HA -0.096 nan 4.420 nan 0.000 0.217 13 P C 1.516 178.320 177.300 -0.827 0.000 1.148 13 P CA 1.021 62.988 63.100 -1.888 0.000 0.828 13 P CB 0.234 31.224 31.700 -1.183 0.000 0.783 14 E N -1.733 118.160 120.200 -0.511 0.000 2.338 14 E HA -0.150 4.255 4.350 0.091 0.000 0.197 14 E C 1.600 178.063 176.600 -0.228 0.000 1.007 14 E CA 0.973 57.171 56.400 -0.335 0.000 0.849 14 E CB -0.706 28.770 29.700 -0.373 0.000 0.774 14 E HN 0.549 nan 8.360 nan 0.000 0.506 15 H N -1.947 117.084 119.070 -0.065 0.000 2.582 15 H HA 0.019 4.630 4.556 0.090 0.000 0.269 15 H C 1.381 176.812 175.328 0.172 0.000 0.962 15 H CA 0.098 56.187 56.048 0.067 0.000 1.230 15 H CB 0.079 29.882 29.762 0.069 0.000 1.445 15 H HN 0.205 nan 8.280 nan 0.000 0.528 16 W N 2.073 123.473 121.300 0.167 0.000 2.350 16 W HA -0.159 4.555 4.660 0.090 0.000 0.289 16 W C 2.437 179.048 176.519 0.153 0.000 1.215 16 W CA 1.402 58.843 57.345 0.160 0.000 1.236 16 W CB -1.321 28.169 29.460 0.050 0.000 1.130 16 W HN 0.577 nan 8.180 nan 0.000 0.541 17 H N -0.723 118.526 119.070 0.298 0.000 2.492 17 H HA -0.079 4.531 4.556 0.091 0.000 0.296 17 H C 1.836 177.248 175.328 0.140 0.000 1.095 17 H CA 1.936 58.099 56.048 0.191 0.000 1.281 17 H CB -0.589 29.234 29.762 0.102 0.000 1.374 17 H HN 0.055 nan 8.280 nan 0.000 0.545 18 K N 0.061 120.178 120.400 -0.470 0.000 2.025 18 K HA -0.101 4.274 4.320 0.091 0.000 0.207 18 K C 1.339 177.833 176.600 -0.177 0.000 1.049 18 K CA 1.496 57.576 56.287 -0.344 0.000 0.933 18 K CB 0.109 32.428 32.500 -0.302 0.000 0.714 18 K HN 0.316 nan 8.250 nan 0.000 0.438 19 D N -0.720 119.563 120.400 -0.196 0.000 2.249 19 D HA 0.004 4.699 4.640 0.091 0.000 0.205 19 D C -0.287 175.540 176.300 -0.789 0.000 0.962 19 D CA 0.828 54.524 54.000 -0.507 0.000 0.860 19 D CB 0.326 40.713 40.800 -0.689 0.000 0.955 19 D HN 0.037 nan 8.370 nan 0.000 0.505 20 F N -0.374 119.572 119.950 -0.007 0.000 2.686 20 F HA 0.301 4.884 4.527 0.092 0.000 0.365 20 F C -1.831 173.997 175.800 0.047 0.000 1.196 20 F CA -1.933 56.061 58.000 -0.009 0.000 1.198 20 F CB 1.914 40.870 39.000 -0.072 0.000 1.454 20 F HN -0.228 nan 8.300 nan 0.000 0.539 21 P HA -0.162 nan 4.420 nan 0.000 0.221 21 P C 1.902 179.288 177.300 0.143 0.000 1.145 21 P CA 0.947 64.134 63.100 0.145 0.000 0.795 21 P CB 0.426 32.176 31.700 0.084 0.000 0.775 22 I N -0.113 120.541 120.570 0.140 0.000 2.850 22 I HA -0.139 4.085 4.170 0.091 0.000 0.266 22 I C 1.966 178.154 176.117 0.119 0.000 1.257 22 I CA 0.399 61.765 61.300 0.110 0.000 1.465 22 I CB -0.972 37.082 38.000 0.090 0.000 1.091 22 I HN -0.143 nan 8.210 nan 0.000 0.467 23 A N -0.318 122.601 122.820 0.165 0.000 2.032 23 A HA -0.230 4.145 4.320 0.091 0.000 0.221 23 A C 2.106 179.760 177.584 0.117 0.000 1.165 23 A CA 1.539 53.679 52.037 0.172 0.000 0.645 23 A CB -0.501 18.660 19.000 0.268 0.000 0.807 23 A HN 0.466 nan 8.150 nan 0.000 0.453 24 K N -0.168 120.291 120.400 0.099 0.000 2.570 24 K HA 0.238 4.613 4.320 0.091 0.000 0.210 24 K C 0.900 177.528 176.600 0.047 0.000 1.048 24 K CA 0.048 56.364 56.287 0.049 0.000 1.167 24 K CB 0.390 32.902 32.500 0.020 0.000 0.892 24 K HN 0.429 nan 8.250 nan 0.000 0.480 25 G N 0.517 109.354 108.800 0.063 0.000 2.553 25 G HA2 -0.024 3.991 3.960 0.091 0.000 0.278 25 G HA3 -0.024 3.991 3.960 0.091 0.000 0.278 25 G C 0.505 175.438 174.900 0.055 0.000 1.349 25 G CA -0.309 44.826 45.100 0.059 0.000 1.037 25 G HN 0.099 nan 8.290 nan 0.000 0.508 26 E N -0.622 119.612 120.200 0.057 0.000 2.442 26 E HA 0.008 4.412 4.350 0.091 0.000 0.195 26 E C 1.276 177.924 176.600 0.080 0.000 1.030 26 E CA 0.318 56.753 56.400 0.058 0.000 0.869 26 E CB 0.262 29.992 29.700 0.051 0.000 0.857 26 E HN 0.633 nan 8.360 nan 0.000 0.505 27 R N 0.291 120.850 120.500 0.098 0.000 2.638 27 R HA 0.281 4.676 4.340 0.091 0.000 0.269 27 R C -0.186 176.216 176.300 0.171 0.000 1.393 27 R CA -0.425 55.761 56.100 0.144 0.000 1.531 27 R CB 0.306 30.694 30.300 0.145 0.000 1.327 27 R HN -0.234 nan 8.270 nan 0.000 0.709 28 Q N 0.882 120.769 119.800 0.144 0.000 2.260 28 Q HA 0.401 4.796 4.340 0.091 0.000 0.242 28 Q C -0.407 175.693 176.000 0.166 0.000 0.932 28 Q CA -0.157 55.733 55.803 0.144 0.000 0.891 28 Q CB 2.077 30.875 28.738 0.100 0.000 1.222 28 Q HN 0.343 nan 8.270 nan 0.000 0.453 29 S N 2.080 117.872 115.700 0.154 0.000 2.566 29 S HA 0.648 5.173 4.470 0.091 0.000 0.298 29 S C -2.287 172.296 174.600 -0.028 0.000 1.083 29 S CA -1.097 57.133 58.200 0.050 0.000 0.978 29 S CB 2.104 65.354 63.200 0.084 0.000 1.073 29 S HN 0.450 nan 8.310 nan 0.000 0.491 30 P HA 0.576 nan 4.420 nan 0.000 0.306 30 P C -1.006 176.132 177.300 -0.269 0.000 1.309 30 P CA -0.460 62.317 63.100 -0.538 0.000 0.759 30 P CB 0.603 31.756 31.700 -0.912 0.000 1.314 31 V N -4.760 114.982 119.914 -0.287 0.000 3.159 31 V HA 0.558 4.732 4.120 0.091 0.000 0.308 31 V C -0.912 175.108 176.094 -0.123 0.000 1.190 31 V CA -1.064 61.122 62.300 -0.190 0.000 1.037 31 V CB 1.360 32.987 31.823 -0.326 0.000 1.060 31 V HN 0.434 nan 8.190 nan 0.000 0.437 32 D N 0.825 121.151 120.400 -0.124 0.000 2.304 32 D HA 0.450 5.145 4.640 0.091 0.000 0.250 32 D C -0.378 175.818 176.300 -0.173 0.000 1.107 32 D CA -0.134 53.801 54.000 -0.108 0.000 0.885 32 D CB 0.986 41.730 40.800 -0.093 0.000 1.192 32 D HN 0.653 nan 8.370 nan 0.000 0.436 33 I N 3.181 123.627 120.570 -0.207 0.000 2.287 33 I HA 0.127 4.352 4.170 0.091 0.000 0.290 33 I C -0.156 175.756 176.117 -0.342 0.000 1.069 33 I CA -0.541 60.538 61.300 -0.368 0.000 1.237 33 I CB 0.994 38.620 38.000 -0.623 0.000 1.418 33 I HN 0.382 nan 8.210 nan 0.000 0.481 34 D N 4.525 124.780 120.400 -0.241 0.000 2.402 34 D HA 0.029 4.723 4.640 0.091 0.000 0.235 34 D C 1.594 177.803 176.300 -0.151 0.000 1.226 34 D CA -0.063 53.851 54.000 -0.143 0.000 0.918 34 D CB 0.916 41.675 40.800 -0.067 0.000 1.043 34 D HN 0.639 nan 8.370 nan 0.000 0.506 35 T N 0.470 114.911 114.554 -0.188 0.000 2.881 35 T HA -0.208 4.196 4.350 0.091 0.000 0.270 35 T C 1.450 176.083 174.700 -0.111 0.000 1.068 35 T CA 1.206 63.222 62.100 -0.140 0.000 1.131 35 T CB -0.364 68.446 68.868 -0.096 0.000 0.871 35 T HN 0.497 nan 8.240 nan 0.000 0.479 36 H N 0.443 119.526 119.070 0.022 0.000 2.470 36 H HA 0.154 4.764 4.556 0.091 0.000 0.289 36 H C 2.203 177.540 175.328 0.014 0.000 1.033 36 H CA 1.484 57.548 56.048 0.027 0.000 1.331 36 H CB 0.130 29.900 29.762 0.013 0.000 1.414 36 H HN 0.368 nan 8.280 nan 0.000 0.545 37 T N -0.200 114.407 114.554 0.088 0.000 3.057 37 T HA 0.249 4.654 4.350 0.091 0.000 0.254 37 T C 1.026 175.744 174.700 0.030 0.000 1.094 37 T CA 0.354 62.482 62.100 0.047 0.000 1.088 37 T CB 0.022 68.900 68.868 0.017 0.000 0.934 37 T HN 0.338 nan 8.240 nan 0.000 0.497 38 A N 1.992 124.826 122.820 0.023 0.000 2.498 38 A HA 0.378 4.752 4.320 0.091 0.000 0.239 38 A C 0.308 177.925 177.584 0.054 0.000 1.068 38 A CA 0.038 52.107 52.037 0.054 0.000 0.766 38 A CB 0.174 19.250 19.000 0.128 0.000 1.003 38 A HN 0.251 nan 8.150 nan 0.000 0.497 39 K N 1.846 122.270 120.400 0.041 0.000 2.244 39 K HA 0.295 4.670 4.320 0.091 0.000 0.260 39 K C -1.105 175.486 176.600 -0.015 0.000 0.951 39 K CA -0.604 55.695 56.287 0.020 0.000 0.826 39 K CB 0.897 33.404 32.500 0.012 0.000 1.108 39 K HN 0.701 nan 8.250 nan 0.000 0.433 40 Y N 3.258 123.479 120.300 -0.132 0.000 2.620 40 Y HA -0.035 4.569 4.550 0.090 0.000 0.330 40 Y C -0.396 175.440 175.900 -0.108 0.000 1.186 40 Y CA 0.304 58.294 58.100 -0.184 0.000 1.467 40 Y CB 0.494 38.844 38.460 -0.184 0.000 1.262 40 Y HN 0.490 nan 8.280 nan 0.000 0.550 41 D N 8.678 128.535 120.400 -0.905 0.000 2.464 41 D HA 0.301 4.995 4.640 0.091 0.000 0.243 41 D C -2.208 173.558 176.300 -0.890 0.000 1.104 41 D CA -2.490 51.094 54.000 -0.693 0.000 0.883 41 D CB 1.686 42.302 40.800 -0.307 0.000 1.050 41 D HN 0.346 nan 8.370 nan 0.000 0.524 42 P HA -0.104 nan 4.420 nan 0.000 0.225 42 P C 1.243 178.433 177.300 -0.184 0.000 1.148 42 P CA 0.716 63.574 63.100 -0.404 0.000 0.779 42 P CB 0.217 31.837 31.700 -0.133 0.000 0.780 43 S N -1.403 114.189 115.700 -0.181 0.000 2.522 43 S HA -0.007 4.518 4.470 0.091 0.000 0.227 43 S C 0.724 175.286 174.600 -0.063 0.000 0.986 43 S CA 0.036 58.182 58.200 -0.090 0.000 0.929 43 S CB -1.123 62.033 63.200 -0.073 0.000 0.769 43 S HN 0.022 nan 8.310 nan 0.000 0.529 44 L N 2.685 123.854 121.223 -0.089 0.000 2.367 44 L HA 0.343 4.737 4.340 0.091 0.000 0.275 44 L C 0.309 177.189 176.870 0.017 0.000 1.129 44 L CA -0.685 54.147 54.840 -0.014 0.000 0.839 44 L CB 0.791 42.847 42.059 -0.005 0.000 1.133 44 L HN 0.296 nan 8.230 nan 0.000 0.453 45 K N 4.637 125.058 120.400 0.035 0.000 2.090 45 K HA 0.494 4.868 4.320 0.091 0.000 0.250 45 K C -2.592 174.042 176.600 0.056 0.000 1.004 45 K CA -1.546 54.760 56.287 0.031 0.000 0.919 45 K CB 0.128 32.635 32.500 0.011 0.000 1.045 45 K HN 0.110 nan 8.250 nan 0.000 0.471 46 P HA -0.063 nan 4.420 nan 0.000 0.264 46 P C -0.905 176.410 177.300 0.025 0.000 1.193 46 P CA -0.278 62.848 63.100 0.044 0.000 0.763 46 P CB 0.297 32.005 31.700 0.013 0.000 0.810 47 L N 3.240 124.493 121.223 0.049 0.000 2.426 47 L HA 0.351 4.745 4.340 0.091 0.000 0.271 47 L C 0.202 177.011 176.870 -0.102 0.000 1.169 47 L CA 0.648 55.450 54.840 -0.063 0.000 0.836 47 L CB 0.480 42.477 42.059 -0.104 0.000 1.112 47 L HN 0.314 nan 8.230 nan 0.000 0.465 48 S N 4.223 119.830 115.700 -0.155 0.000 2.756 48 S HA 0.620 5.145 4.470 0.091 0.000 0.303 48 S C -1.258 173.202 174.600 -0.232 0.000 1.135 48 S CA -0.706 57.400 58.200 -0.158 0.000 1.066 48 S CB 0.767 63.899 63.200 -0.114 0.000 1.008 48 S HN 0.414 nan 8.310 nan 0.000 0.482 49 V N 5.099 124.840 119.914 -0.288 0.000 2.311 49 V HA 0.511 4.685 4.120 0.091 0.000 0.275 49 V C -0.200 175.637 176.094 -0.429 0.000 1.022 49 V CA -0.698 61.315 62.300 -0.478 0.000 0.830 49 V CB 1.062 32.531 31.823 -0.589 0.000 1.012 49 V HN 0.915 nan 8.190 nan 0.000 0.452 50 S N 4.720 120.223 115.700 -0.328 0.000 2.406 50 S HA 0.481 5.006 4.470 0.091 0.000 0.224 50 S C -0.398 174.247 174.600 0.075 0.000 1.426 50 S CA -0.557 57.570 58.200 -0.121 0.000 1.179 50 S CB 0.232 63.394 63.200 -0.063 0.000 1.042 50 S HN 0.575 nan 8.310 nan 0.000 0.479 51 Y N 0.994 121.272 120.300 -0.037 0.000 2.555 51 Y HA 0.228 4.835 4.550 0.095 0.000 0.259 51 Y C 1.581 177.474 175.900 -0.012 0.000 1.179 51 Y CA -1.564 56.518 58.100 -0.031 0.000 1.230 51 Y CB -0.370 38.067 38.460 -0.038 0.000 1.146 51 Y HN 0.514 nan 8.280 nan 0.000 0.526 52 D N 0.289 120.764 120.400 0.126 0.000 2.133 52 D HA -0.167 4.528 4.640 0.091 0.000 0.195 52 D C 1.230 177.572 176.300 0.069 0.000 0.997 52 D CA 1.626 55.669 54.000 0.071 0.000 0.840 52 D CB 0.374 41.196 40.800 0.037 0.000 0.947 52 D HN 0.132 nan 8.370 nan 0.000 0.452 53 Q N -0.159 119.686 119.800 0.076 0.000 2.201 53 Q HA 0.374 4.768 4.340 0.091 0.000 0.236 53 Q C -0.336 175.719 176.000 0.092 0.000 0.857 53 Q CA -0.224 55.621 55.803 0.069 0.000 1.025 53 Q CB 0.663 29.434 28.738 0.054 0.000 1.124 53 Q HN 0.255 nan 8.270 nan 0.000 0.473 54 A N 1.002 123.887 122.820 0.108 0.000 2.511 54 A HA 0.252 4.626 4.320 0.091 0.000 0.242 54 A C 0.132 177.856 177.584 0.233 0.000 1.069 54 A CA 0.468 52.596 52.037 0.152 0.000 0.763 54 A CB 0.254 19.309 19.000 0.092 0.000 1.001 54 A HN 0.117 nan 8.150 nan 0.000 0.498 55 T N 2.627 117.370 114.554 0.316 0.000 2.977 55 T HA 0.416 4.821 4.350 0.091 0.000 0.346 55 T C 0.345 175.159 174.700 0.191 0.000 1.140 55 T CA 0.007 62.239 62.100 0.219 0.000 1.040 55 T CB 0.265 69.218 68.868 0.140 0.000 1.046 55 T HN 0.958 nan 8.240 nan 0.000 0.494 56 S N 3.174 118.888 115.700 0.023 0.000 2.585 56 S HA 0.473 4.997 4.470 0.091 0.000 0.273 56 S C 0.831 175.316 174.600 -0.193 0.000 1.339 56 S CA -0.685 57.265 58.200 -0.417 0.000 1.028 56 S CB 0.726 63.714 63.200 -0.354 0.000 0.906 56 S HN 0.578 nan 8.310 nan 0.000 0.528 57 L N 0.356 121.454 121.223 -0.208 0.000 2.638 57 L HA 0.499 4.893 4.340 0.091 0.000 0.195 57 L C 1.220 178.070 176.870 -0.034 0.000 1.065 57 L CA -0.107 54.685 54.840 -0.080 0.000 0.859 57 L CB 0.127 42.155 42.059 -0.052 0.000 1.269 57 L HN 0.686 nan 8.230 nan 0.000 0.484 58 R N -0.075 120.388 120.500 -0.061 0.000 2.764 58 R HA 0.585 4.980 4.340 0.091 0.000 0.270 58 R C -1.982 174.259 176.300 -0.098 0.000 1.014 58 R CA -0.604 55.479 56.100 -0.027 0.000 0.904 58 R CB 2.938 33.212 30.300 -0.044 0.000 1.236 58 R HN -0.005 nan 8.270 nan 0.000 0.466 59 I N 3.261 123.746 120.570 -0.142 0.000 2.465 59 I HA 0.451 4.675 4.170 0.091 0.000 0.291 59 I C -1.679 174.344 176.117 -0.157 0.000 1.014 59 I CA -1.034 60.108 61.300 -0.264 0.000 1.093 59 I CB 1.729 39.380 38.000 -0.582 0.000 1.267 59 I HN 0.553 nan 8.210 nan 0.000 0.431 60 L N 8.022 129.189 121.223 -0.094 0.000 2.410 60 L HA 0.526 4.920 4.340 0.091 0.000 0.270 60 L C -1.078 175.807 176.870 0.026 0.000 0.983 60 L CA -0.347 54.469 54.840 -0.040 0.000 0.822 60 L CB 1.712 43.752 42.059 -0.032 0.000 1.285 60 L HN 0.568 nan 8.230 nan 0.000 0.409 61 N N 3.046 121.757 118.700 0.019 0.000 2.406 61 N HA 0.126 4.920 4.740 0.091 0.000 0.251 61 N C -0.210 175.329 175.510 0.048 0.000 1.069 61 N CA -0.127 52.961 53.050 0.063 0.000 0.947 61 N CB 0.586 39.091 38.487 0.031 0.000 1.111 61 N HN 0.774 nan 8.380 nan 0.000 0.497 62 N N 3.165 121.911 118.700 0.077 0.000 2.251 62 N HA 0.135 4.929 4.740 0.091 0.000 0.217 62 N C 0.987 176.502 175.510 0.009 0.000 1.124 62 N CA 0.272 53.365 53.050 0.071 0.000 0.843 62 N CB -0.107 38.454 38.487 0.123 0.000 1.024 62 N HN 0.645 nan 8.380 nan 0.000 0.501 63 G N 0.064 108.828 108.800 -0.060 0.000 2.205 63 G HA2 -0.315 3.700 3.960 0.091 0.000 0.261 63 G HA3 -0.315 3.700 3.960 0.091 0.000 0.261 63 G C 0.642 175.227 174.900 -0.524 0.000 0.980 63 G CA 0.694 45.632 45.100 -0.271 0.000 0.632 63 G HN 0.593 nan 8.290 nan 0.000 0.533 64 H N -0.775 118.375 119.070 0.132 0.000 3.067 64 H HA 0.622 5.232 4.556 0.090 0.000 0.241 64 H C 1.247 176.732 175.328 0.262 0.000 0.961 64 H CA 1.138 57.330 56.048 0.240 0.000 1.123 64 H CB 0.897 30.747 29.762 0.147 0.000 1.448 64 H HN 1.062 nan 8.280 nan 0.000 0.457 65 A N 1.004 123.980 122.820 0.259 0.000 2.506 65 A HA 0.495 4.869 4.320 0.091 0.000 0.305 65 A C -1.824 175.880 177.584 0.201 0.000 1.166 65 A CA -0.742 51.392 52.037 0.161 0.000 0.638 65 A CB 0.465 19.473 19.000 0.013 0.000 1.336 65 A HN 0.112 nan 8.150 nan 0.000 0.493 66 F N 0.102 120.160 119.950 0.181 0.000 2.469 66 F HA 0.812 5.397 4.527 0.097 0.000 0.332 66 F C -0.625 175.187 175.800 0.021 0.000 1.103 66 F CA -1.295 56.723 58.000 0.029 0.000 0.979 66 F CB 1.274 40.218 39.000 -0.093 0.000 1.137 66 F HN 0.263 nan 8.300 nan 0.000 0.463 67 N N 2.469 121.216 118.700 0.078 0.000 2.417 67 N HA 0.378 5.172 4.740 0.091 0.000 0.274 67 N C -1.201 174.226 175.510 -0.139 0.000 0.987 67 N CA -0.588 52.439 53.050 -0.038 0.000 0.912 67 N CB 2.324 40.786 38.487 -0.042 0.000 1.177 67 N HN 0.532 nan 8.380 nan 0.000 0.490 68 V N 2.583 122.276 119.914 -0.370 0.000 2.408 68 V HA 0.161 4.335 4.120 0.091 0.000 0.267 68 V C 0.413 176.247 176.094 -0.433 0.000 1.047 68 V CA -0.404 61.552 62.300 -0.574 0.000 0.937 68 V CB 0.255 31.398 31.823 -1.134 0.000 0.999 68 V HN 0.522 nan 8.190 nan 0.000 0.472 69 E N 4.333 124.335 120.200 -0.329 0.000 2.204 69 E HA 0.608 5.013 4.350 0.091 0.000 0.276 69 E C -1.237 175.143 176.600 -0.367 0.000 0.974 69 E CA -0.393 55.899 56.400 -0.180 0.000 0.815 69 E CB 1.651 31.293 29.700 -0.097 0.000 1.119 69 E HN 0.498 nan 8.360 nan 0.000 0.393 70 F N 0.655 120.608 119.950 0.005 0.000 2.507 70 F HA 0.178 4.763 4.527 0.096 0.000 0.327 70 F C 0.438 176.270 175.800 0.054 0.000 1.068 70 F CA -1.059 56.965 58.000 0.040 0.000 0.965 70 F CB 1.158 40.179 39.000 0.035 0.000 1.192 70 F HN 0.308 nan 8.300 nan 0.000 0.476 71 D N 1.989 122.520 120.400 0.219 0.000 2.342 71 D HA 0.042 4.737 4.640 0.091 0.000 0.260 71 D C -0.103 176.323 176.300 0.210 0.000 1.278 71 D CA 0.025 54.128 54.000 0.172 0.000 0.910 71 D CB 0.344 41.218 40.800 0.124 0.000 1.079 71 D HN 0.540 nan 8.370 nan 0.000 0.496 72 D N 0.922 121.462 120.400 0.232 0.000 2.559 72 D HA -0.042 4.653 4.640 0.091 0.000 0.234 72 D C 0.899 177.376 176.300 0.295 0.000 1.226 72 D CA -0.261 53.908 54.000 0.282 0.000 0.830 72 D CB -0.296 40.782 40.800 0.463 0.000 1.028 72 D HN 0.178 nan 8.370 nan 0.000 0.492 73 S N -0.662 115.157 115.700 0.199 0.000 2.527 73 S HA 0.005 4.530 4.470 0.091 0.000 0.222 73 S C 0.664 175.350 174.600 0.143 0.000 0.985 73 S CA 0.005 58.306 58.200 0.169 0.000 0.921 73 S CB -0.358 62.910 63.200 0.114 0.000 0.772 73 S HN 0.492 nan 8.310 nan 0.000 0.529 74 Q N 0.256 120.129 119.800 0.122 0.000 2.685 74 Q HA 0.384 4.779 4.340 0.091 0.000 0.301 74 Q C -2.221 173.808 176.000 0.049 0.000 0.924 74 Q CA -1.201 54.651 55.803 0.081 0.000 0.755 74 Q CB 0.030 28.806 28.738 0.063 0.000 1.470 74 Q HN 0.200 nan 8.270 nan 0.000 0.434 75 D N 0.449 120.862 120.400 0.021 0.000 2.385 75 D HA 0.143 4.837 4.640 0.091 0.000 0.260 75 D C -0.367 175.941 176.300 0.013 0.000 1.326 75 D CA 0.042 54.038 54.000 -0.007 0.000 1.023 75 D CB 0.600 41.391 40.800 -0.014 0.000 1.083 75 D HN 0.409 nan 8.370 nan 0.000 0.517 76 K N 1.378 121.790 120.400 0.020 0.000 3.332 76 K HA 0.408 4.782 4.320 0.091 0.000 0.254 76 K C 0.323 176.956 176.600 0.054 0.000 1.304 76 K CA -0.543 55.770 56.287 0.043 0.000 1.215 76 K CB 0.186 32.726 32.500 0.066 0.000 2.064 76 K HN 0.267 nan 8.250 nan 0.000 0.423 77 A N 2.861 125.710 122.820 0.050 0.000 2.444 77 A HA 0.352 4.727 4.320 0.091 0.000 0.287 77 A C -0.141 177.536 177.584 0.155 0.000 1.195 77 A CA -0.175 51.930 52.037 0.114 0.000 0.858 77 A CB -0.710 18.197 19.000 -0.155 0.000 1.117 77 A HN 0.243 nan 8.150 nan 0.000 0.521 78 V N 1.857 121.869 119.914 0.162 0.000 2.823 78 V HA 0.832 5.006 4.120 0.091 0.000 0.312 78 V C -0.858 175.231 176.094 -0.008 0.000 1.072 78 V CA -1.121 61.225 62.300 0.077 0.000 0.937 78 V CB 1.706 33.517 31.823 -0.019 0.000 1.013 78 V HN 0.777 nan 8.190 nan 0.000 0.430 79 L N 4.853 126.001 121.223 -0.125 0.000 2.307 79 L HA 0.857 5.251 4.340 0.091 0.000 0.284 79 L C -0.158 176.590 176.870 -0.204 0.000 1.023 79 L CA 0.194 54.842 54.840 -0.320 0.000 0.810 79 L CB 1.102 42.720 42.059 -0.736 0.000 1.231 79 L HN 1.108 nan 8.230 nan 0.000 0.423 80 K N 3.100 123.380 120.400 -0.200 0.000 2.556 80 K HA 0.861 5.236 4.320 0.091 0.000 0.289 80 K C -0.152 176.360 176.600 -0.147 0.000 1.040 80 K CA -0.492 55.719 56.287 -0.128 0.000 0.894 80 K CB 0.788 33.251 32.500 -0.061 0.000 1.547 80 K HN 0.983 nan 8.250 nan 0.000 0.417 81 G N -0.357 108.384 108.800 -0.098 0.000 2.593 81 G HA2 0.133 4.148 3.960 0.091 0.000 0.237 81 G HA3 0.133 4.148 3.960 0.091 0.000 0.237 81 G C 0.645 175.486 174.900 -0.099 0.000 1.312 81 G CA 0.708 45.761 45.100 -0.079 0.000 0.896 81 G HN 1.832 nan 8.290 nan 0.000 0.574 82 G N -0.466 108.311 108.800 -0.039 0.000 2.651 82 G HA2 -0.121 3.894 3.960 0.091 0.000 0.315 82 G HA3 -0.121 3.894 3.960 0.091 0.000 0.315 82 G C -0.187 174.726 174.900 0.022 0.000 1.258 82 G CA 2.048 47.169 45.100 0.036 0.000 1.002 82 G HN 1.548 nan 8.290 nan 0.000 0.551 83 P HA 0.207 nan 4.420 nan 0.000 0.245 83 P C 0.803 178.076 177.300 -0.045 0.000 1.206 83 P CA 0.418 63.520 63.100 0.003 0.000 0.781 83 P CB 0.042 31.758 31.700 0.026 0.000 0.994 84 L N 0.753 121.912 121.223 -0.107 0.000 2.349 84 L HA 0.286 4.680 4.340 0.091 0.000 0.275 84 L C 0.350 177.224 176.870 0.008 0.000 1.115 84 L CA -0.301 54.479 54.840 -0.100 0.000 0.820 84 L CB 0.130 42.031 42.059 -0.263 0.000 1.135 84 L HN -0.269 nan 8.230 nan 0.000 0.445 85 D N 2.702 123.153 120.400 0.085 0.000 2.317 85 D HA 0.500 5.195 4.640 0.091 0.000 0.234 85 D C 0.569 176.930 176.300 0.102 0.000 1.112 85 D CA 0.715 54.760 54.000 0.074 0.000 0.840 85 D CB 1.523 42.358 40.800 0.058 0.000 1.078 85 D HN 0.763 nan 8.370 nan 0.000 0.486 86 G N 2.121 110.945 108.800 0.041 0.000 2.632 86 G HA2 -0.123 3.891 3.960 0.091 0.000 0.224 86 G HA3 -0.123 3.891 3.960 0.091 0.000 0.224 86 G C -0.178 174.750 174.900 0.046 0.000 1.341 86 G CA -0.196 44.904 45.100 0.000 0.000 0.880 86 G HN 0.672 nan 8.290 nan 0.000 0.566 87 T N -1.091 113.440 114.554 -0.039 0.000 2.829 87 T HA 0.696 5.101 4.350 0.091 0.000 0.280 87 T C -1.132 173.493 174.700 -0.126 0.000 0.999 87 T CA -0.473 61.614 62.100 -0.022 0.000 0.983 87 T CB 1.315 70.138 68.868 -0.075 0.000 0.968 87 T HN 0.904 nan 8.240 nan 0.000 0.446 88 Y N 2.398 122.581 120.300 -0.194 0.000 2.364 88 Y HA 0.572 5.176 4.550 0.089 0.000 0.340 88 Y C 0.562 176.329 175.900 -0.222 0.000 0.975 88 Y CA -1.117 56.858 58.100 -0.209 0.000 1.089 88 Y CB 1.685 40.054 38.460 -0.152 0.000 1.192 88 Y HN 0.642 nan 8.280 nan 0.000 0.454 89 R N 3.416 123.715 120.500 -0.335 0.000 2.393 89 R HA 0.505 4.900 4.340 0.091 0.000 0.310 89 R C -1.246 174.929 176.300 -0.209 0.000 0.968 89 R CA -1.039 54.833 56.100 -0.381 0.000 0.867 89 R CB 0.856 30.654 30.300 -0.836 0.000 1.124 89 R HN 0.736 nan 8.270 nan 0.000 0.450 90 L N 5.778 126.972 121.223 -0.048 0.000 2.462 90 L HA 0.125 4.520 4.340 0.091 0.000 0.272 90 L C 0.398 177.208 176.870 -0.101 0.000 1.166 90 L CA 0.792 55.455 54.840 -0.296 0.000 0.880 90 L CB 0.744 42.484 42.059 -0.532 0.000 1.142 90 L HN 0.897 nan 8.230 nan 0.000 0.473 91 I N 2.464 123.048 120.570 0.024 0.000 3.565 91 I HA 0.187 4.411 4.170 0.091 0.000 0.287 91 I C -0.238 176.017 176.117 0.230 0.000 1.193 91 I CA 0.064 61.498 61.300 0.223 0.000 1.402 91 I CB 0.307 38.505 38.000 0.330 0.000 1.284 91 I HN 0.890 nan 8.210 nan 0.000 0.454 92 Q N 0.327 120.220 119.800 0.155 0.000 2.687 92 Q HA 0.404 4.798 4.340 0.091 0.000 0.295 92 Q C -1.272 174.866 176.000 0.231 0.000 0.920 92 Q CA -0.806 55.136 55.803 0.232 0.000 0.766 92 Q CB 1.402 30.189 28.738 0.082 0.000 1.467 92 Q HN 0.166 nan 8.270 nan 0.000 0.415 93 F N -1.400 118.679 119.950 0.215 0.000 2.603 93 F HA 0.937 5.499 4.527 0.059 0.000 0.317 93 F C -0.785 175.046 175.800 0.052 0.000 1.066 93 F CA -0.660 57.378 58.000 0.064 0.000 0.941 93 F CB 2.006 41.000 39.000 -0.009 0.000 1.291 93 F HN 0.899 nan 8.300 nan 0.000 0.472 94 H N -0.781 118.338 119.070 0.083 0.000 2.981 94 H HA 0.590 5.199 4.556 0.089 0.000 0.327 94 H C -2.391 172.730 175.328 -0.346 0.000 1.342 94 H CA -1.193 54.752 56.048 -0.171 0.000 1.123 94 H CB 1.558 31.233 29.762 -0.145 0.000 1.851 94 H HN 0.657 nan 8.280 nan 0.000 0.531 95 F N 0.141 119.991 119.950 -0.167 0.000 2.579 95 F HA 0.476 5.050 4.527 0.077 0.000 0.324 95 F C 0.281 176.121 175.800 0.066 0.000 1.058 95 F CA -0.666 57.358 58.000 0.039 0.000 0.944 95 F CB 1.745 40.906 39.000 0.268 0.000 1.245 95 F HN 0.420 nan 8.300 nan 0.000 0.477 96 H N 0.270 119.664 119.070 0.539 0.000 2.529 96 H HA 0.400 5.013 4.556 0.094 0.000 0.348 96 H C -1.384 174.282 175.328 0.562 0.000 1.079 96 H CA -0.919 55.350 56.048 0.369 0.000 1.198 96 H CB 2.005 31.931 29.762 0.273 0.000 1.521 96 H HN 0.842 nan 8.280 nan 0.000 0.514 97 W N 1.386 122.941 121.300 0.425 0.000 3.018 97 W HA 0.664 5.386 4.660 0.103 0.000 0.352 97 W C -0.834 175.899 176.519 0.358 0.000 1.230 97 W CA -1.370 56.181 57.345 0.343 0.000 1.162 97 W CB 0.516 30.195 29.460 0.364 0.000 1.483 97 W HN 0.693 nan 8.180 nan 0.000 0.584 98 G N -0.221 108.855 108.800 0.461 0.000 2.552 98 G HA2 0.415 4.430 3.960 0.091 0.000 0.318 98 G HA3 0.415 4.430 3.960 0.091 0.000 0.318 98 G C 0.272 175.399 174.900 0.377 0.000 1.240 98 G CA -0.379 44.947 45.100 0.377 0.000 1.002 98 G HN 0.974 nan 8.290 nan 0.000 0.493 99 S N -1.464 114.411 115.700 0.292 0.000 2.528 99 S HA 0.292 4.816 4.470 0.091 0.000 0.219 99 S C 0.599 175.304 174.600 0.175 0.000 0.985 99 S CA 0.035 58.371 58.200 0.226 0.000 0.914 99 S CB -0.343 62.967 63.200 0.183 0.000 0.776 99 S HN 0.320 nan 8.310 nan 0.000 0.526 100 L N 0.613 121.934 121.223 0.163 0.000 2.393 100 L HA 0.518 4.912 4.340 0.091 0.000 0.260 100 L C -0.144 176.779 176.870 0.088 0.000 1.002 100 L CA -0.928 53.977 54.840 0.107 0.000 0.818 100 L CB 1.558 43.669 42.059 0.087 0.000 1.369 100 L HN -0.201 nan 8.230 nan 0.000 0.412 101 D N 1.259 121.692 120.400 0.054 0.000 2.264 101 D HA -0.081 4.614 4.640 0.091 0.000 0.208 101 D C 1.809 178.116 176.300 0.012 0.000 0.966 101 D CA 1.293 55.315 54.000 0.037 0.000 0.864 101 D CB 0.085 40.896 40.800 0.018 0.000 0.933 101 D HN 0.829 nan 8.370 nan 0.000 0.499 102 G N -0.112 108.689 108.800 0.001 0.000 2.776 102 G HA2 -0.071 3.943 3.960 0.091 0.000 0.209 102 G HA3 -0.071 3.943 3.960 0.091 0.000 0.209 102 G C 0.476 175.330 174.900 -0.077 0.000 1.145 102 G CA 0.195 45.272 45.100 -0.038 0.000 0.791 102 G HN 0.396 nan 8.290 nan 0.000 0.530 103 Q N -3.719 116.038 119.800 -0.072 0.000 2.575 103 Q HA 0.588 4.983 4.340 0.091 0.000 0.290 103 Q C 0.050 175.908 176.000 -0.237 0.000 0.963 103 Q CA -0.537 55.133 55.803 -0.223 0.000 0.783 103 Q CB 1.452 30.112 28.738 -0.131 0.000 1.467 103 Q HN 0.362 nan 8.270 nan 0.000 0.402 104 G N 0.525 108.914 108.800 -0.686 0.000 3.382 104 G HA2 -0.157 3.857 3.960 0.091 0.000 0.214 104 G HA3 -0.157 3.857 3.960 0.091 0.000 0.214 104 G C 0.104 174.818 174.900 -0.311 0.000 1.025 104 G CA 0.091 44.935 45.100 -0.427 0.000 0.869 104 G HN 1.139 nan 8.290 nan 0.000 0.458 105 S N 0.437 116.019 115.700 -0.196 0.000 2.614 105 S HA 0.603 5.128 4.470 0.091 0.000 0.265 105 S C 0.851 175.442 174.600 -0.015 0.000 1.303 105 S CA 0.668 58.926 58.200 0.095 0.000 1.000 105 S CB 2.027 65.462 63.200 0.392 0.000 0.935 105 S HN 0.378 nan 8.310 nan 0.000 0.551 106 E N 0.605 120.900 120.200 0.159 0.000 2.094 106 E HA 0.045 4.450 4.350 0.091 0.000 0.193 106 E C -0.133 176.466 176.600 -0.002 0.000 0.950 106 E CA 0.353 56.807 56.400 0.090 0.000 0.842 106 E CB -0.269 29.427 29.700 -0.008 0.000 0.816 106 E HN 0.784 nan 8.360 nan 0.000 0.465 107 H N 1.034 120.208 119.070 0.175 0.000 2.790 107 H HA 0.088 4.698 4.556 0.090 0.000 0.358 107 H C 0.102 175.593 175.328 0.271 0.000 1.103 107 H CA 0.553 56.718 56.048 0.195 0.000 1.426 107 H CB 0.728 30.630 29.762 0.234 0.000 1.424 107 H HN 0.055 nan 8.280 nan 0.000 0.599 108 T N -0.734 113.939 114.554 0.199 0.000 2.924 108 T HA 0.615 5.020 4.350 0.091 0.000 0.291 108 T C -0.702 173.972 174.700 -0.042 0.000 1.045 108 T CA -1.039 61.079 62.100 0.030 0.000 1.015 108 T CB 1.337 70.173 68.868 -0.053 0.000 1.103 108 T HN 0.274 nan 8.240 nan 0.000 0.496 109 V N 2.470 122.299 119.914 -0.143 0.000 2.376 109 V HA 0.339 4.514 4.120 0.091 0.000 0.287 109 V C -0.529 175.469 176.094 -0.161 0.000 1.015 109 V CA -0.665 61.519 62.300 -0.192 0.000 0.834 109 V CB 0.761 32.493 31.823 -0.152 0.000 1.001 109 V HN 1.110 nan 8.190 nan 0.000 0.428 110 D N 4.831 125.141 120.400 -0.149 0.000 2.686 110 D HA -0.181 4.514 4.640 0.091 0.000 0.235 110 D C 1.066 177.312 176.300 -0.089 0.000 1.160 110 D CA 0.915 54.861 54.000 -0.090 0.000 0.645 110 D CB -0.453 40.317 40.800 -0.050 0.000 1.039 110 D HN 0.809 nan 8.370 nan 0.000 0.423 111 K N -2.641 117.699 120.400 -0.100 0.000 3.529 111 K HA -0.264 4.111 4.320 0.091 0.000 0.313 111 K C 0.562 177.081 176.600 -0.134 0.000 1.316 111 K CA 1.251 57.481 56.287 -0.096 0.000 0.988 111 K CB -1.248 31.210 32.500 -0.070 0.000 1.252 111 K HN 0.588 nan 8.250 nan 0.000 0.438 112 K N 2.392 122.682 120.400 -0.183 0.000 2.379 112 K HA 0.107 4.481 4.320 0.091 0.000 0.284 112 K C -0.428 175.968 176.600 -0.341 0.000 1.044 112 K CA 0.147 56.264 56.287 -0.283 0.000 0.974 112 K CB 0.447 32.716 32.500 -0.385 0.000 0.962 112 K HN -0.033 nan 8.250 nan 0.000 0.474 113 K N 3.596 123.799 120.400 -0.328 0.000 2.227 113 K HA 0.153 4.527 4.320 0.091 0.000 0.280 113 K C -0.854 175.526 176.600 -0.367 0.000 1.041 113 K CA -0.422 55.684 56.287 -0.301 0.000 0.905 113 K CB 0.686 33.009 32.500 -0.295 0.000 1.068 113 K HN 0.376 nan 8.250 nan 0.000 0.470 114 Y N 0.215 120.407 120.300 -0.180 0.000 2.340 114 Y HA 0.172 4.778 4.550 0.092 0.000 0.327 114 Y C 1.461 177.340 175.900 -0.035 0.000 1.321 114 Y CA -0.111 57.938 58.100 -0.085 0.000 1.433 114 Y CB 0.924 39.383 38.460 -0.002 0.000 1.373 114 Y HN 0.696 nan 8.280 nan 0.000 0.538 115 A N 0.621 123.563 122.820 0.203 0.000 2.066 115 A HA 0.409 4.783 4.320 0.091 0.000 0.218 115 A C 0.724 178.437 177.584 0.215 0.000 1.157 115 A CA 1.455 53.575 52.037 0.139 0.000 0.670 115 A CB -0.521 18.544 19.000 0.109 0.000 0.804 115 A HN 0.752 nan 8.150 nan 0.000 0.453 116 A N -1.658 121.341 122.820 0.298 0.000 2.540 116 A HA 0.649 5.023 4.320 0.091 0.000 0.291 116 A C -1.101 176.737 177.584 0.424 0.000 1.083 116 A CA -0.240 52.039 52.037 0.403 0.000 0.650 116 A CB 0.631 19.909 19.000 0.464 0.000 1.292 116 A HN 0.209 nan 8.150 nan 0.000 0.435 117 E N 0.042 120.507 120.200 0.441 0.000 2.278 117 E HA 0.501 4.906 4.350 0.091 0.000 0.272 117 E C -2.022 174.662 176.600 0.139 0.000 0.890 117 E CA -0.663 55.900 56.400 0.271 0.000 0.770 117 E CB 1.739 31.567 29.700 0.214 0.000 1.212 117 E HN 0.772 nan 8.360 nan 0.000 0.415 118 L N 4.894 126.126 121.223 0.014 0.000 2.276 118 L HA 0.379 4.774 4.340 0.091 0.000 0.286 118 L C -1.370 175.423 176.870 -0.128 0.000 1.061 118 L CA -0.034 54.613 54.840 -0.320 0.000 0.807 118 L CB 0.759 42.620 42.059 -0.330 0.000 1.177 118 L HN 0.608 nan 8.230 nan 0.000 0.429 119 H N 5.915 124.803 119.070 -0.303 0.000 2.595 119 H HA 0.412 5.022 4.556 0.091 0.000 0.313 119 H C -0.926 174.295 175.328 -0.179 0.000 1.023 119 H CA -0.870 55.064 56.048 -0.190 0.000 1.218 119 H CB 1.108 30.734 29.762 -0.226 0.000 1.403 119 H HN 0.499 nan 8.280 nan 0.000 0.477 120 L N 4.774 126.043 121.223 0.078 0.000 2.255 120 L HA 0.231 4.625 4.340 0.091 0.000 0.289 120 L C -0.364 176.488 176.870 -0.030 0.000 1.046 120 L CA -0.646 54.224 54.840 0.049 0.000 0.816 120 L CB 0.916 43.050 42.059 0.126 0.000 1.197 120 L HN 0.361 nan 8.230 nan 0.000 0.427 121 V N 2.940 122.792 119.914 -0.104 0.000 2.407 121 V HA 0.351 4.526 4.120 0.091 0.000 0.278 121 V C -0.450 175.516 176.094 -0.214 0.000 1.037 121 V CA -0.635 61.648 62.300 -0.028 0.000 0.900 121 V CB 0.882 32.799 31.823 0.156 0.000 0.983 121 V HN 0.630 nan 8.190 nan 0.000 0.459 122 H N 3.457 122.616 119.070 0.148 0.000 2.690 122 H HA 0.629 5.240 4.556 0.092 0.000 0.368 122 H C -0.690 174.844 175.328 0.344 0.000 1.150 122 H CA -0.709 55.439 56.048 0.167 0.000 1.174 122 H CB 1.508 31.324 29.762 0.090 0.000 1.684 122 H HN 0.778 nan 8.280 nan 0.000 0.538 123 W N 1.093 122.601 121.300 0.346 0.000 2.689 123 W HA 0.444 5.157 4.660 0.088 0.000 0.340 123 W C -0.634 175.868 176.519 -0.029 0.000 1.060 123 W CA -0.913 56.557 57.345 0.209 0.000 1.218 123 W CB 0.899 30.480 29.460 0.201 0.000 1.410 123 W HN 0.451 nan 8.180 nan 0.000 0.528 124 N N 2.664 121.330 118.700 -0.057 0.000 2.431 124 N HA 0.041 4.835 4.740 0.091 0.000 0.265 124 N C 0.414 175.842 175.510 -0.136 0.000 1.184 124 N CA 0.385 53.059 53.050 -0.626 0.000 0.943 124 N CB 0.950 39.068 38.487 -0.614 0.000 1.080 124 N HN 0.524 nan 8.380 nan 0.000 0.477 128 Y N 1.663 122.003 120.300 0.067 0.000 2.458 128 Y HA 0.348 4.952 4.550 0.090 0.000 0.256 128 Y C 1.771 177.693 175.900 0.036 0.000 1.159 128 Y CA 0.613 58.734 58.100 0.035 0.000 1.261 128 Y CB 1.239 39.697 38.460 -0.004 0.000 1.119 128 Y HN 0.475 nan 8.280 nan 0.000 0.524 129 G N 0.537 109.479 108.800 0.236 0.000 2.900 129 G HA2 -0.326 3.689 3.960 0.091 0.000 0.223 129 G HA3 -0.326 3.689 3.960 0.091 0.000 0.223 129 G C -0.011 174.840 174.900 -0.082 0.000 1.293 129 G CA 0.592 45.777 45.100 0.142 0.000 0.792 129 G HN 0.465 nan 8.290 nan 0.000 0.527 130 D N -1.635 118.541 120.400 -0.373 0.000 2.677 130 D HA 0.580 5.275 4.640 0.091 0.000 0.298 130 D C 0.679 176.424 176.300 -0.925 0.000 1.250 130 D CA -0.284 53.151 54.000 -0.942 0.000 0.888 130 D CB -0.123 40.404 40.800 -0.456 0.000 1.397 130 D HN 0.285 nan 8.370 nan 0.000 0.461 131 F N 0.853 120.112 119.950 -1.151 0.000 2.069 131 F HA 0.043 4.627 4.527 0.094 0.000 0.298 131 F C 2.247 177.864 175.800 -0.306 0.000 1.113 131 F CA 2.744 60.342 58.000 -0.669 0.000 1.214 131 F CB -0.578 38.146 39.000 -0.461 0.000 0.978 131 F HN 0.503 nan 8.300 nan 0.000 0.474 132 G N 0.519 109.235 108.800 -0.141 0.000 2.476 132 G HA2 -0.284 3.730 3.960 0.091 0.000 0.218 132 G HA3 -0.284 3.730 3.960 0.091 0.000 0.218 132 G C 1.685 176.451 174.900 -0.223 0.000 1.164 132 G CA 1.046 46.069 45.100 -0.128 0.000 0.768 132 G HN 0.233 nan 8.290 nan 0.000 0.560 133 K N 1.078 121.353 120.400 -0.208 0.000 2.155 133 K HA 0.173 4.548 4.320 0.091 0.000 0.203 133 K C 2.770 179.197 176.600 -0.290 0.000 1.052 133 K CA 1.014 57.187 56.287 -0.191 0.000 0.948 133 K CB -0.956 31.485 32.500 -0.097 0.000 0.728 133 K HN 0.281 nan 8.250 nan 0.000 0.448 134 A N 1.680 124.327 122.820 -0.287 0.000 1.908 134 A HA -0.137 4.238 4.320 0.091 0.000 0.218 134 A C 2.112 179.459 177.584 -0.394 0.000 1.181 134 A CA 1.999 53.872 52.037 -0.274 0.000 0.627 134 A CB -0.801 18.122 19.000 -0.128 0.000 0.818 134 A HN 0.164 nan 8.150 nan 0.000 0.445 135 V N -2.744 116.877 119.914 -0.489 0.000 3.636 135 V HA 0.052 4.227 4.120 0.091 0.000 0.279 135 V C 0.969 176.906 176.094 -0.262 0.000 1.263 135 V CA 1.053 63.115 62.300 -0.397 0.000 1.182 135 V CB -1.015 30.532 31.823 -0.460 0.000 0.955 135 V HN 0.608 nan 8.190 nan 0.000 0.443 136 Q N 0.030 119.661 119.800 -0.283 0.000 2.198 136 Q HA 0.317 4.712 4.340 0.091 0.000 0.209 136 Q C -0.242 175.600 176.000 -0.264 0.000 0.848 136 Q CA -0.088 55.579 55.803 -0.226 0.000 0.974 136 Q CB 0.641 29.261 28.738 -0.197 0.000 1.115 136 Q HN 0.631 nan 8.270 nan 0.000 0.494 137 Q N 0.343 119.944 119.800 -0.333 0.000 2.377 137 Q HA 0.251 4.645 4.340 0.091 0.000 0.271 137 Q C -2.023 173.884 176.000 -0.155 0.000 1.077 137 Q CA -2.186 53.414 55.803 -0.337 0.000 0.820 137 Q CB 1.499 29.785 28.738 -0.753 0.000 1.347 137 Q HN -0.108 nan 8.270 nan 0.000 0.444 138 P HA -0.108 nan 4.420 nan 0.000 0.223 138 P C 0.007 177.328 177.300 0.035 0.000 1.151 138 P CA 1.183 64.279 63.100 -0.007 0.000 0.787 138 P CB 0.374 32.084 31.700 0.016 0.000 0.788 139 D N -1.342 119.108 120.400 0.083 0.000 2.772 139 D HA 0.172 4.866 4.640 0.091 0.000 0.272 139 D C 1.497 177.960 176.300 0.271 0.000 1.314 139 D CA -0.572 53.537 54.000 0.180 0.000 0.835 139 D CB -0.883 40.049 40.800 0.221 0.000 1.080 139 D HN 0.010 nan 8.370 nan 0.000 0.482 140 G N 0.064 108.942 108.800 0.129 0.000 2.464 140 G HA2 0.155 4.169 3.960 0.091 0.000 0.217 140 G HA3 0.155 4.169 3.960 0.091 0.000 0.217 140 G C 0.549 175.588 174.900 0.232 0.000 1.138 140 G CA 0.244 45.420 45.100 0.127 0.000 0.793 140 G HN 0.301 nan 8.290 nan 0.000 0.539 141 L N -0.245 121.123 121.223 0.242 0.000 2.354 141 L HA 0.746 5.141 4.340 0.091 0.000 0.264 141 L C -0.648 176.310 176.870 0.146 0.000 1.008 141 L CA -1.152 53.849 54.840 0.269 0.000 0.819 141 L CB 2.516 44.622 42.059 0.078 0.000 1.339 141 L HN 0.005 nan 8.230 nan 0.000 0.420 142 A N 2.068 124.913 122.820 0.042 0.000 2.343 142 A HA 0.808 5.182 4.320 0.091 0.000 0.308 142 A C -1.090 176.364 177.584 -0.217 0.000 1.092 142 A CA -0.490 51.330 52.037 -0.362 0.000 0.751 142 A CB 1.667 20.159 19.000 -0.847 0.000 1.203 142 A HN 0.352 nan 8.150 nan 0.000 0.452 143 V N 3.043 122.664 119.914 -0.488 0.000 2.448 143 V HA 0.392 4.566 4.120 0.091 0.000 0.295 143 V C -0.678 175.245 176.094 -0.285 0.000 1.025 143 V CA -0.559 61.464 62.300 -0.461 0.000 0.859 143 V CB 1.487 32.650 31.823 -1.100 0.000 0.988 143 V HN 0.802 nan 8.190 nan 0.000 0.431 144 L N 5.037 126.238 121.223 -0.036 0.000 2.268 144 L HA 0.755 5.149 4.340 0.091 0.000 0.289 144 L C 0.603 177.545 176.870 0.119 0.000 1.064 144 L CA 0.309 55.160 54.840 0.017 0.000 0.824 144 L CB 0.591 42.678 42.059 0.046 0.000 1.202 144 L HN 0.733 nan 8.230 nan 0.000 0.433 145 G N 6.422 115.326 108.800 0.174 0.000 2.332 145 G HA2 0.622 4.637 3.960 0.091 0.000 0.310 145 G HA3 0.622 4.637 3.960 0.091 0.000 0.310 145 G C -0.804 174.057 174.900 -0.066 0.000 1.123 145 G CA -0.421 44.804 45.100 0.209 0.000 0.873 145 G HN 0.585 nan 8.290 nan 0.000 0.460 146 I N 1.432 121.939 120.570 -0.105 0.000 2.533 146 I HA 0.323 4.547 4.170 0.091 0.000 0.290 146 I C -0.854 175.156 176.117 -0.179 0.000 1.056 146 I CA -0.701 60.506 61.300 -0.155 0.000 1.057 146 I CB 2.236 40.217 38.000 -0.032 0.000 1.240 146 I HN 0.243 nan 8.210 nan 0.000 0.423 147 F N 5.533 125.446 119.950 -0.061 0.000 2.389 147 F HA 0.411 4.993 4.527 0.091 0.000 0.337 147 F C -0.050 175.686 175.800 -0.105 0.000 1.112 147 F CA -0.403 57.472 58.000 -0.209 0.000 1.192 147 F CB 0.700 39.193 39.000 -0.845 0.000 1.185 147 F HN 0.140 nan 8.300 nan 0.000 0.552 148 L N 3.044 124.401 121.223 0.223 0.000 2.322 148 L HA 0.465 4.859 4.340 0.091 0.000 0.281 148 L C -0.449 176.559 176.870 0.229 0.000 1.014 148 L CA -0.700 54.259 54.840 0.198 0.000 0.815 148 L CB 1.661 43.848 42.059 0.215 0.000 1.247 148 L HN 0.604 nan 8.230 nan 0.000 0.421 149 K N 1.694 122.205 120.400 0.186 0.000 2.281 149 K HA 0.830 5.204 4.320 0.091 0.000 0.242 149 K C -1.203 175.449 176.600 0.087 0.000 0.971 149 K CA -0.914 55.488 56.287 0.192 0.000 0.834 149 K CB 1.854 34.492 32.500 0.230 0.000 1.181 149 K HN 0.126 nan 8.250 nan 0.000 0.435 150 V N 1.689 121.637 119.914 0.057 0.000 2.432 150 V HA 0.577 4.752 4.120 0.091 0.000 0.275 150 V C 0.435 176.539 176.094 0.016 0.000 1.043 150 V CA 0.670 62.978 62.300 0.014 0.000 0.925 150 V CB 0.324 32.145 31.823 -0.003 0.000 0.985 150 V HN 1.076 nan 8.190 nan 0.000 0.466 151 G N 3.653 112.457 108.800 0.007 0.000 3.074 151 G HA2 0.204 4.218 3.960 0.091 0.000 0.127 151 G HA3 0.204 4.218 3.960 0.091 0.000 0.127 151 G C -0.264 174.637 174.900 0.001 0.000 1.216 151 G CA -0.067 45.038 45.100 0.008 0.000 1.390 151 G HN 0.555 nan 8.290 nan 0.000 0.676 152 S N 0.875 116.579 115.700 0.007 0.000 2.585 152 S HA 0.598 5.122 4.470 0.091 0.000 0.273 152 S C 0.653 175.254 174.600 0.003 0.000 1.339 152 S CA 0.199 58.402 58.200 0.005 0.000 1.028 152 S CB 1.336 64.542 63.200 0.010 0.000 0.906 152 S HN 1.234 nan 8.310 nan 0.000 0.528 153 A N 1.643 124.463 122.820 -0.000 0.000 2.445 153 A HA 0.409 4.783 4.320 0.091 0.000 0.242 153 A C 0.213 177.807 177.584 0.017 0.000 1.075 153 A CA -0.188 51.848 52.037 -0.002 0.000 0.777 153 A CB 0.018 19.017 19.000 -0.001 0.000 1.013 153 A HN 0.579 nan 8.150 nan 0.000 0.493 154 K N 2.591 123.006 120.400 0.026 0.000 2.299 154 K HA 0.451 4.825 4.320 0.091 0.000 0.268 154 K C -2.300 174.345 176.600 0.074 0.000 1.075 154 K CA -2.228 54.092 56.287 0.055 0.000 0.936 154 K CB 1.064 33.610 32.500 0.076 0.000 1.228 154 K HN 0.275 nan 8.250 nan 0.000 0.454 155 P HA -0.097 nan 4.420 nan 0.000 0.216 155 P C 0.870 178.236 177.300 0.110 0.000 1.150 155 P CA 1.057 64.200 63.100 0.071 0.000 0.837 155 P CB 0.303 32.032 31.700 0.049 0.000 0.786 156 G N -0.652 108.220 108.800 0.119 0.000 2.559 156 G HA2 -0.175 3.840 3.960 0.091 0.000 0.216 156 G HA3 -0.175 3.840 3.960 0.091 0.000 0.216 156 G C 1.269 176.377 174.900 0.346 0.000 1.126 156 G CA 0.179 45.376 45.100 0.161 0.000 0.778 156 G HN 0.250 nan 8.290 nan 0.000 0.543 157 L N -0.255 121.144 121.223 0.293 0.000 2.477 157 L HA 0.305 4.700 4.340 0.091 0.000 0.220 157 L C 2.407 179.446 176.870 0.282 0.000 1.106 157 L CA 1.069 56.118 54.840 0.348 0.000 0.851 157 L CB 0.065 42.265 42.059 0.235 0.000 0.994 157 L HN 0.193 nan 8.230 nan 0.000 0.462 158 Q N -0.002 119.926 119.800 0.215 0.000 2.226 158 Q HA -0.167 4.228 4.340 0.091 0.000 0.204 158 Q C 1.838 177.945 176.000 0.177 0.000 0.975 158 Q CA 1.522 57.413 55.803 0.147 0.000 0.866 158 Q CB -0.031 28.768 28.738 0.101 0.000 0.915 158 Q HN 0.391 nan 8.270 nan 0.000 0.440 159 K N -0.640 119.931 120.400 0.284 0.000 2.148 159 K HA -0.043 4.331 4.320 0.091 0.000 0.204 159 K C 2.002 178.788 176.600 0.309 0.000 1.050 159 K CA 1.153 57.621 56.287 0.301 0.000 0.942 159 K CB -0.437 32.288 32.500 0.375 0.000 0.724 159 K HN 0.147 nan 8.250 nan 0.000 0.446 160 V N 1.530 121.593 119.914 0.248 0.000 2.295 160 V HA -0.194 3.981 4.120 0.091 0.000 0.246 160 V C 2.545 178.530 176.094 -0.181 0.000 1.049 160 V CA 1.329 63.597 62.300 -0.053 0.000 1.024 160 V CB -0.465 31.351 31.823 -0.013 0.000 0.648 160 V HN -0.025 nan 8.190 nan 0.000 0.447 161 V N 0.196 120.091 119.914 -0.032 0.000 2.343 161 V HA -0.249 3.926 4.120 0.091 0.000 0.247 161 V C 2.087 178.124 176.094 -0.095 0.000 1.051 161 V CA 2.166 64.429 62.300 -0.061 0.000 1.036 161 V CB -0.616 31.213 31.823 0.009 0.000 0.654 161 V HN 0.577 nan 8.190 nan 0.000 0.451 162 D N -0.913 119.467 120.400 -0.033 0.000 2.363 162 D HA -0.035 4.660 4.640 0.091 0.000 0.220 162 D C 1.672 177.942 176.300 -0.049 0.000 0.994 162 D CA 0.646 54.631 54.000 -0.024 0.000 0.890 162 D CB 0.606 41.420 40.800 0.025 0.000 0.906 162 D HN 0.362 nan 8.370 nan 0.000 0.530 163 V N 0.371 120.222 119.914 -0.105 0.000 3.660 163 V HA 0.069 4.244 4.120 0.091 0.000 0.276 163 V C 1.941 177.891 176.094 -0.241 0.000 1.317 163 V CA 0.206 62.424 62.300 -0.137 0.000 1.097 163 V CB 0.069 31.816 31.823 -0.127 0.000 0.863 163 V HN 0.116 nan 8.190 nan 0.000 0.438 164 L N 0.799 121.841 121.223 -0.303 0.000 2.201 164 L HA -0.129 4.266 4.340 0.091 0.000 0.212 164 L C 2.475 179.217 176.870 -0.215 0.000 1.105 164 L CA 1.948 56.572 54.840 -0.360 0.000 0.775 164 L CB -0.737 41.073 42.059 -0.415 0.000 0.913 164 L HN 0.565 nan 8.230 nan 0.000 0.440 165 D N 0.026 120.336 120.400 -0.151 0.000 2.190 165 D HA -0.234 4.461 4.640 0.091 0.000 0.200 165 D C 1.766 178.013 176.300 -0.088 0.000 0.992 165 D CA 1.829 55.771 54.000 -0.097 0.000 0.854 165 D CB -0.036 40.722 40.800 -0.070 0.000 0.936 165 D HN 0.434 nan 8.370 nan 0.000 0.462 166 S N 0.143 115.781 115.700 -0.104 0.000 2.556 166 S HA 0.118 4.643 4.470 0.091 0.000 0.216 166 S C 1.580 176.124 174.600 -0.092 0.000 0.970 166 S CA -0.309 57.841 58.200 -0.083 0.000 0.912 166 S CB -0.523 62.634 63.200 -0.072 0.000 0.790 166 S HN 0.568 nan 8.310 nan 0.000 0.504 167 I N -2.375 118.123 120.570 -0.120 0.000 3.007 167 I HA 0.500 4.724 4.170 0.091 0.000 0.333 167 I C 0.921 176.986 176.117 -0.087 0.000 1.489 167 I CA -0.755 60.481 61.300 -0.108 0.000 0.906 167 I CB 0.503 38.415 38.000 -0.147 0.000 1.702 167 I HN -0.058 nan 8.210 nan 0.000 0.548 168 K N 1.777 122.135 120.400 -0.070 0.000 2.032 168 K HA -0.061 4.313 4.320 0.091 0.000 0.209 168 K C 0.732 177.316 176.600 -0.028 0.000 1.048 168 K CA 2.045 58.301 56.287 -0.052 0.000 0.927 168 K CB 0.050 32.525 32.500 -0.041 0.000 0.712 168 K HN 0.695 nan 8.250 nan 0.000 0.441 169 T N -1.147 113.394 114.554 -0.022 0.000 2.940 169 T HA 0.233 4.638 4.350 0.091 0.000 0.288 169 T C -0.584 174.112 174.700 -0.007 0.000 1.033 169 T CA -1.076 61.019 62.100 -0.008 0.000 1.033 169 T CB 1.880 70.743 68.868 -0.008 0.000 1.079 169 T HN 0.098 nan 8.240 nan 0.000 0.496 170 K N 0.351 120.750 120.400 -0.002 0.000 2.504 170 K HA 0.250 4.624 4.320 0.091 0.000 0.278 170 K C 1.410 178.001 176.600 -0.015 0.000 1.025 170 K CA 1.390 57.670 56.287 -0.012 0.000 1.093 170 K CB -0.745 31.737 32.500 -0.030 0.000 0.873 170 K HN 1.129 nan 8.250 nan 0.000 0.483 171 G N 3.110 111.903 108.800 -0.012 0.000 2.195 171 G HA2 -0.263 3.751 3.960 0.091 0.000 0.246 171 G HA3 -0.263 3.751 3.960 0.091 0.000 0.246 171 G C -0.198 174.691 174.900 -0.017 0.000 0.984 171 G CA 0.135 45.227 45.100 -0.013 0.000 0.633 171 G HN 0.601 nan 8.290 nan 0.000 0.525 172 K N 1.134 121.522 120.400 -0.021 0.000 2.218 172 K HA 0.569 4.944 4.320 0.091 0.000 0.276 172 K C 0.408 176.984 176.600 -0.040 0.000 1.022 172 K CA 0.494 56.763 56.287 -0.031 0.000 0.946 172 K CB 1.216 33.694 32.500 -0.036 0.000 1.000 172 K HN 0.512 nan 8.250 nan 0.000 0.468 173 S N 0.174 115.847 115.700 -0.044 0.000 2.627 173 S HA 0.837 5.361 4.470 0.091 0.000 0.283 173 S C -1.283 173.283 174.600 -0.056 0.000 1.127 173 S CA -1.007 57.159 58.200 -0.057 0.000 0.863 173 S CB 2.124 65.298 63.200 -0.044 0.000 1.121 173 S HN 0.640 nan 8.310 nan 0.000 0.479 174 A N 0.943 123.724 122.820 -0.065 0.000 2.539 174 A HA 0.703 5.077 4.320 0.091 0.000 0.296 174 A C -1.258 176.332 177.584 0.009 0.000 1.073 174 A CA -0.849 51.168 52.037 -0.033 0.000 0.700 174 A CB 0.867 19.840 19.000 -0.045 0.000 1.296 174 A HN 0.811 nan 8.150 nan 0.000 0.405 175 D N 0.275 120.696 120.400 0.035 0.000 2.488 175 D HA 0.265 4.960 4.640 0.091 0.000 0.238 175 D C -1.081 175.321 176.300 0.169 0.000 1.138 175 D CA 1.383 55.420 54.000 0.061 0.000 0.873 175 D CB 0.469 41.288 40.800 0.033 0.000 1.183 175 D HN 0.334 nan 8.370 nan 0.000 0.458 176 F N 1.415 121.315 119.950 -0.083 0.000 2.706 176 F HA 0.053 4.733 4.527 0.255 0.000 0.365 176 F C -0.114 175.644 175.800 -0.070 0.000 1.469 176 F CA -0.547 57.399 58.000 -0.089 0.000 1.110 176 F CB 0.352 39.258 39.000 -0.156 0.000 1.893 176 F HN 0.082 nan 8.300 nan 0.000 0.573 177 T N -1.359 113.113 114.554 -0.137 0.000 2.899 177 T HA 0.289 4.693 4.350 0.091 0.000 0.284 177 T C 0.582 175.182 174.700 -0.165 0.000 1.004 177 T CA -0.367 61.661 62.100 -0.120 0.000 1.043 177 T CB 1.213 70.046 68.868 -0.059 0.000 1.013 177 T HN 0.406 nan 8.240 nan 0.000 0.518 178 N N -0.686 117.966 118.700 -0.080 0.000 2.776 178 N HA -0.176 4.619 4.740 0.091 0.000 0.249 178 N C -0.844 174.634 175.510 -0.053 0.000 1.111 178 N CA 0.419 53.438 53.050 -0.052 0.000 0.711 178 N CB -1.589 36.863 38.487 -0.058 0.000 1.065 178 N HN 0.752 nan 8.380 nan 0.000 0.556 179 F N 1.883 121.719 119.950 -0.190 0.000 2.411 179 F HA 0.310 4.758 4.527 -0.131 0.000 0.350 179 F C 0.417 176.289 175.800 0.120 0.000 1.114 179 F CA -0.816 57.122 58.000 -0.104 0.000 1.135 179 F CB 0.772 39.673 39.000 -0.164 0.000 1.120 179 F HN -0.133 nan 8.300 nan 0.000 0.495 180 D N 8.718 128.687 120.400 -0.717 0.000 2.428 180 D HA 0.246 4.940 4.640 0.091 0.000 0.221 180 D C -1.736 174.246 176.300 -0.530 0.000 1.123 180 D CA -2.311 51.434 54.000 -0.424 0.000 0.869 180 D CB 1.553 42.189 40.800 -0.272 0.000 1.032 180 D HN 0.305 nan 8.370 nan 0.000 0.506 181 P HA -0.072 nan 4.420 nan 0.000 0.228 181 P C 0.972 178.316 177.300 0.073 0.000 1.151 181 P CA 0.435 63.564 63.100 0.048 0.000 0.770 181 P CB 0.348 32.021 31.700 -0.046 0.000 0.786 182 R N -0.320 120.223 120.500 0.071 0.000 2.237 182 R HA 0.019 4.413 4.340 0.091 0.000 0.219 182 R C 2.324 178.638 176.300 0.022 0.000 1.080 182 R CA 1.118 57.271 56.100 0.088 0.000 0.995 182 R CB -0.889 29.443 30.300 0.055 0.000 0.875 182 R HN 0.224 nan 8.270 nan 0.000 0.462 183 G N 0.120 108.902 108.800 -0.030 0.000 2.848 183 G HA2 -0.038 3.976 3.960 0.091 0.000 0.208 183 G HA3 -0.038 3.976 3.960 0.091 0.000 0.208 183 G C 1.069 176.009 174.900 0.067 0.000 1.152 183 G CA 0.024 45.122 45.100 -0.003 0.000 0.789 183 G HN 0.169 nan 8.290 nan 0.000 0.531 184 L N -0.235 121.035 121.223 0.079 0.000 2.664 184 L HA 0.394 4.788 4.340 0.091 0.000 0.233 184 L C 0.506 177.417 176.870 0.068 0.000 1.113 184 L CA -0.156 54.747 54.840 0.105 0.000 0.896 184 L CB 0.168 42.269 42.059 0.070 0.000 1.163 184 L HN 0.045 nan 8.230 nan 0.000 0.497 185 L N 1.293 122.545 121.223 0.048 0.000 2.375 185 L HA 0.375 4.769 4.340 0.091 0.000 0.271 185 L C -1.969 174.910 176.870 0.016 0.000 1.107 185 L CA -1.815 53.039 54.840 0.023 0.000 0.806 185 L CB 0.238 42.298 42.059 0.000 0.000 1.146 185 L HN -0.166 nan 8.230 nan 0.000 0.447 186 P HA 0.183 nan 4.420 nan 0.000 0.279 186 P C -0.167 177.122 177.300 -0.018 0.000 1.276 186 P CA -0.529 62.571 63.100 -0.001 0.000 0.801 186 P CB 0.997 32.696 31.700 -0.002 0.000 1.127 187 E N -0.449 119.738 120.200 -0.022 0.000 2.031 187 E HA -0.079 4.325 4.350 0.091 0.000 0.193 187 E C 0.847 177.421 176.600 -0.045 0.000 0.994 187 E CA 1.079 57.460 56.400 -0.031 0.000 0.800 187 E CB -0.363 29.319 29.700 -0.029 0.000 0.752 187 E HN 0.314 nan 8.360 nan 0.000 0.447 188 S N -0.142 115.524 115.700 -0.057 0.000 2.565 188 S HA 0.197 4.722 4.470 0.091 0.000 0.274 188 S C 0.522 175.078 174.600 -0.072 0.000 1.309 188 S CA -0.391 57.761 58.200 -0.080 0.000 1.043 188 S CB 0.543 63.670 63.200 -0.122 0.000 0.939 188 S HN 0.155 nan 8.310 nan 0.000 0.504 189 L N 2.679 123.867 121.223 -0.058 0.000 2.857 189 L HA 0.281 4.676 4.340 0.091 0.000 0.249 189 L C -0.234 176.670 176.870 0.057 0.000 1.172 189 L CA -0.308 54.525 54.840 -0.012 0.000 0.980 189 L CB 0.091 42.144 42.059 -0.010 0.000 1.299 189 L HN 0.502 nan 8.230 nan 0.000 0.535 190 D N 1.570 121.921 120.400 -0.082 0.000 2.525 190 D HA 0.129 4.823 4.640 0.091 0.000 0.235 190 D C -0.435 175.780 176.300 -0.142 0.000 1.137 190 D CA 0.947 54.825 54.000 -0.204 0.000 0.868 190 D CB 0.465 40.898 40.800 -0.612 0.000 1.180 190 D HN 0.159 nan 8.370 nan 0.000 0.465 191 Y N -1.291 118.924 120.300 -0.141 0.000 2.638 191 Y HA 0.606 5.211 4.550 0.091 0.000 0.335 191 Y C -1.485 174.375 175.900 -0.066 0.000 1.155 191 Y CA -1.494 56.537 58.100 -0.114 0.000 1.046 191 Y CB 1.060 39.515 38.460 -0.008 0.000 1.303 191 Y HN 0.225 nan 8.280 nan 0.000 0.460 192 W N 1.267 122.816 121.300 0.415 0.000 2.606 192 W HA 0.602 5.315 4.660 0.089 0.000 0.332 192 W C -0.664 176.110 176.519 0.425 0.000 1.052 192 W CA -0.743 56.789 57.345 0.312 0.000 1.223 192 W CB 2.301 31.913 29.460 0.255 0.000 1.383 192 W HN 0.728 nan 8.180 nan 0.000 0.524 193 T N 2.916 117.823 114.554 0.589 0.000 2.900 193 T HA 0.684 5.089 4.350 0.091 0.000 0.295 193 T C -1.535 173.442 174.700 0.460 0.000 1.044 193 T CA -0.199 62.183 62.100 0.471 0.000 0.995 193 T CB 1.400 70.499 68.868 0.385 0.000 1.072 193 T HN 0.317 nan 8.240 nan 0.000 0.473 194 Y N 1.843 122.287 120.300 0.240 0.000 2.638 194 Y HA 0.795 5.400 4.550 0.091 0.000 0.335 194 Y C -3.255 172.783 175.900 0.229 0.000 1.155 194 Y CA -2.821 55.397 58.100 0.197 0.000 1.046 194 Y CB 0.534 39.094 38.460 0.167 0.000 1.303 194 Y HN 0.395 nan 8.280 nan 0.000 0.460 195 P HA 0.536 nan 4.420 nan 0.000 0.286 195 P C -0.417 176.961 177.300 0.130 0.000 1.269 195 P CA 0.389 63.522 63.100 0.055 0.000 0.787 195 P CB 1.821 33.590 31.700 0.115 0.000 0.920 196 G N 1.490 110.364 108.800 0.123 0.000 2.772 196 G HA2 0.618 4.633 3.960 0.091 0.000 0.284 196 G HA3 0.618 4.633 3.960 0.091 0.000 0.284 196 G C -1.062 174.010 174.900 0.286 0.000 1.217 196 G CA -0.352 44.930 45.100 0.304 0.000 0.831 196 G HN 0.641 nan 8.290 nan 0.000 0.523 197 S N -1.426 114.523 115.700 0.416 0.000 2.740 197 S HA 0.751 5.275 4.470 0.091 0.000 0.300 197 S C -0.838 173.988 174.600 0.377 0.000 1.147 197 S CA -0.656 57.713 58.200 0.281 0.000 0.871 197 S CB 1.434 64.747 63.200 0.188 0.000 1.173 197 S HN 0.593 nan 8.310 nan 0.000 0.510 198 L N 1.850 123.193 121.223 0.201 0.000 2.483 198 L HA 0.242 4.636 4.340 0.091 0.000 0.276 198 L C 1.845 178.845 176.870 0.217 0.000 1.213 198 L CA 0.893 55.853 54.840 0.200 0.000 0.843 198 L CB 0.604 42.695 42.059 0.053 0.000 1.107 198 L HN 1.075 nan 8.230 nan 0.000 0.487 199 T N -3.267 111.462 114.554 0.293 0.000 3.107 199 T HA 0.129 4.533 4.350 0.091 0.000 0.249 199 T C 0.485 175.269 174.700 0.140 0.000 1.096 199 T CA 0.280 62.525 62.100 0.241 0.000 1.012 199 T CB -0.561 68.467 68.868 0.266 0.000 0.977 199 T HN 0.670 nan 8.240 nan 0.000 0.527 200 T N -0.626 113.861 114.554 -0.112 0.000 2.907 200 T HA 0.615 5.019 4.350 0.091 0.000 0.292 200 T C -3.402 170.679 174.700 -1.033 0.000 1.043 200 T CA -2.595 59.084 62.100 -0.702 0.000 1.003 200 T CB 1.745 70.306 68.868 -0.511 0.000 1.084 200 T HN -0.238 nan 8.240 nan 0.000 0.483 201 P HA 0.135 nan 4.420 nan 0.000 0.263 201 P C -1.905 174.689 177.300 -1.177 0.000 1.175 201 P CA -0.889 61.075 63.100 -1.892 0.000 0.761 201 P CB -0.066 29.905 31.700 -2.881 0.000 0.794 202 P HA 0.168 nan 4.420 nan 0.000 0.256 202 P C 0.168 177.198 177.300 -0.450 0.000 1.384 202 P CA -0.024 62.596 63.100 -0.800 0.000 0.879 202 P CB -0.070 31.503 31.700 -0.213 0.000 1.403 203 L N -2.650 118.331 121.223 -0.403 0.000 4.040 203 L HA -0.213 4.181 4.340 0.091 0.000 0.410 203 L C 0.071 176.909 176.870 -0.053 0.000 1.187 203 L CA 0.064 54.795 54.840 -0.182 0.000 0.956 203 L CB -2.162 39.807 42.059 -0.150 0.000 2.022 203 L HN 0.099 nan 8.230 nan 0.000 0.897 204 L N 0.789 121.979 121.223 -0.056 0.000 2.490 204 L HA 0.005 4.399 4.340 0.091 0.000 0.274 204 L C 1.322 178.199 176.870 0.011 0.000 1.201 204 L CA 0.438 55.264 54.840 -0.023 0.000 0.869 204 L CB 0.150 42.179 42.059 -0.051 0.000 1.123 204 L HN 0.146 nan 8.230 nan 0.000 0.484 205 E N 2.682 122.894 120.200 0.020 0.000 2.261 205 E HA 0.083 4.487 4.350 0.091 0.000 0.308 205 E C -0.105 176.506 176.600 0.017 0.000 1.400 205 E CA -0.218 56.209 56.400 0.045 0.000 1.542 205 E CB 0.019 29.752 29.700 0.054 0.000 1.369 205 E HN 0.650 nan 8.360 nan 0.000 0.493 206 C N 0.529 119.826 119.300 -0.005 0.000 3.255 206 C HA 0.234 4.749 4.460 0.091 0.000 0.282 206 C C 0.610 175.580 174.990 -0.034 0.000 1.441 206 C CA -0.533 58.465 59.018 -0.032 0.000 1.785 206 C CB -0.414 27.276 27.740 -0.084 0.000 2.583 206 C HN 0.216 nan 8.230 nan 0.000 0.615 207 V N 1.561 121.441 119.914 -0.057 0.000 2.435 207 V HA 0.385 4.560 4.120 0.091 0.000 0.290 207 V C 0.156 176.118 176.094 -0.219 0.000 1.030 207 V CA 0.244 62.420 62.300 -0.205 0.000 0.881 207 V CB 1.743 33.312 31.823 -0.423 0.000 0.983 207 V HN 0.327 nan 8.190 nan 0.000 0.445 208 T N 4.584 118.975 114.554 -0.271 0.000 2.727 208 T HA 0.292 4.696 4.350 0.091 0.000 0.298 208 T C -0.545 173.915 174.700 -0.399 0.000 0.942 208 T CA 0.008 61.951 62.100 -0.262 0.000 0.997 208 T CB 0.066 68.796 68.868 -0.230 0.000 0.917 208 T HN 0.566 nan 8.240 nan 0.000 0.487 209 W N 3.581 124.669 121.300 -0.353 0.000 2.316 209 W HA 0.576 5.289 4.660 0.089 0.000 0.311 209 W C -0.031 176.369 176.519 -0.199 0.000 1.217 209 W CA -0.758 56.382 57.345 -0.342 0.000 1.199 209 W CB 0.608 29.710 29.460 -0.598 0.000 1.202 209 W HN 0.462 nan 8.180 nan 0.000 0.528 210 I N 4.660 125.281 120.570 0.086 0.000 2.495 210 I HA 0.172 4.397 4.170 0.091 0.000 0.277 210 I C -0.842 175.345 176.117 0.117 0.000 1.045 210 I CA -0.712 60.594 61.300 0.009 0.000 1.135 210 I CB 0.876 38.686 38.000 -0.316 0.000 1.241 210 I HN -0.062 nan 8.210 nan 0.000 0.469 211 V N 6.884 126.950 119.914 0.253 0.000 2.328 211 V HA 0.342 4.517 4.120 0.091 0.000 0.278 211 V C 0.460 176.717 176.094 0.271 0.000 1.021 211 V CA -0.584 61.833 62.300 0.196 0.000 0.838 211 V CB 1.338 33.269 31.823 0.180 0.000 0.999 211 V HN 0.493 nan 8.190 nan 0.000 0.447 212 L N 4.283 125.565 121.223 0.098 0.000 2.456 212 L HA 0.169 4.563 4.340 0.091 0.000 0.272 212 L C 1.675 178.616 176.870 0.118 0.000 1.189 212 L CA 0.114 54.993 54.840 0.066 0.000 0.846 212 L CB 0.499 42.560 42.059 0.003 0.000 1.111 212 L HN 0.706 nan 8.230 nan 0.000 0.475 213 K N 2.551 122.882 120.400 -0.114 0.000 2.031 213 K HA -0.088 4.287 4.320 0.091 0.000 0.205 213 K C 0.761 177.389 176.600 0.047 0.000 1.049 213 K CA 0.788 56.962 56.287 -0.188 0.000 0.939 213 K CB 0.168 32.215 32.500 -0.754 0.000 0.717 213 K HN 0.617 nan 8.250 nan 0.000 0.438 214 E N 2.792 122.964 120.200 -0.046 0.000 2.217 214 E HA 0.110 4.514 4.350 0.091 0.000 0.279 214 E C -2.295 174.330 176.600 0.041 0.000 1.068 214 E CA -2.567 53.829 56.400 -0.008 0.000 0.882 214 E CB 0.758 30.426 29.700 -0.054 0.000 1.039 214 E HN 0.175 nan 8.360 nan 0.000 0.418 215 P HA 0.101 nan 4.420 nan 0.000 0.274 215 P C -0.244 177.085 177.300 0.048 0.000 1.237 215 P CA -0.188 62.931 63.100 0.032 0.000 0.793 215 P CB 0.657 32.339 31.700 -0.030 0.000 0.977 216 I N -2.051 118.556 120.570 0.062 0.000 2.488 216 I HA 0.462 4.687 4.170 0.091 0.000 0.299 216 I C 0.050 176.213 176.117 0.076 0.000 0.984 216 I CA -0.540 60.800 61.300 0.068 0.000 1.250 216 I CB 1.202 39.252 38.000 0.083 0.000 1.389 216 I HN 0.054 nan 8.210 nan 0.000 0.488 217 S N 3.691 119.427 115.700 0.061 0.000 2.525 217 S HA 0.665 5.189 4.470 0.091 0.000 0.278 217 S C -0.212 174.410 174.600 0.036 0.000 1.234 217 S CA -0.556 57.675 58.200 0.052 0.000 1.058 217 S CB 1.493 64.716 63.200 0.040 0.000 0.983 217 S HN 0.467 nan 8.310 nan 0.000 0.495 218 V N 2.377 122.298 119.914 0.013 0.000 2.962 218 V HA 0.549 4.724 4.120 0.091 0.000 0.313 218 V C 0.062 176.125 176.094 -0.053 0.000 1.099 218 V CA -1.026 61.254 62.300 -0.033 0.000 0.971 218 V CB 2.337 34.104 31.823 -0.092 0.000 1.028 218 V HN 0.951 nan 8.190 nan 0.000 0.430 219 S N 1.312 116.971 115.700 -0.068 0.000 2.592 219 S HA 0.176 4.701 4.470 0.091 0.000 0.271 219 S C 1.399 175.941 174.600 -0.096 0.000 1.326 219 S CA 0.468 58.630 58.200 -0.063 0.000 1.024 219 S CB 1.393 64.563 63.200 -0.050 0.000 0.921 219 S HN 0.838 nan 8.310 nan 0.000 0.527 220 S N 1.354 117.014 115.700 -0.068 0.000 2.374 220 S HA -0.195 4.329 4.470 0.091 0.000 0.227 220 S C 1.597 176.142 174.600 -0.091 0.000 1.037 220 S CA 2.029 60.187 58.200 -0.070 0.000 1.024 220 S CB -0.758 62.418 63.200 -0.039 0.000 0.861 220 S HN 0.840 nan 8.310 nan 0.000 0.456 221 E N 0.874 121.027 120.200 -0.078 0.000 2.072 221 E HA -0.115 4.290 4.350 0.091 0.000 0.191 221 E C 2.404 178.933 176.600 -0.117 0.000 0.985 221 E CA 1.353 57.707 56.400 -0.076 0.000 0.801 221 E CB -0.229 29.441 29.700 -0.051 0.000 0.750 221 E HN 0.633 nan 8.360 nan 0.000 0.452 222 Q N -0.056 119.653 119.800 -0.151 0.000 2.050 222 Q HA -0.110 4.284 4.340 0.091 0.000 0.202 222 Q C 2.352 178.087 176.000 -0.441 0.000 0.980 222 Q CA 1.387 57.052 55.803 -0.229 0.000 0.840 222 Q CB -0.247 28.359 28.738 -0.221 0.000 0.898 222 Q HN 0.201 nan 8.270 nan 0.000 0.424 223 V N 0.748 120.365 119.914 -0.495 0.000 2.515 223 V HA -0.181 3.993 4.120 0.091 0.000 0.250 223 V C 1.929 177.810 176.094 -0.356 0.000 1.058 223 V CA 1.144 63.030 62.300 -0.690 0.000 1.064 223 V CB -0.207 31.348 31.823 -0.447 0.000 0.675 223 V HN 0.331 nan 8.190 nan 0.000 0.461 224 L N -0.331 120.779 121.223 -0.188 0.000 2.083 224 L HA -0.206 4.189 4.340 0.091 0.000 0.209 224 L C 2.603 179.441 176.870 -0.053 0.000 1.083 224 L CA 1.970 56.763 54.840 -0.078 0.000 0.752 224 L CB -0.425 41.604 42.059 -0.051 0.000 0.899 224 L HN 0.274 nan 8.230 nan 0.000 0.433 225 K N -1.034 119.322 120.400 -0.073 0.000 2.148 225 K HA -0.138 4.236 4.320 0.091 0.000 0.204 225 K C 1.965 178.572 176.600 0.012 0.000 1.050 225 K CA 1.042 57.310 56.287 -0.032 0.000 0.942 225 K CB -0.116 32.359 32.500 -0.040 0.000 0.724 225 K HN 0.052 nan 8.250 nan 0.000 0.446 226 F N 1.457 121.192 119.950 -0.359 0.000 2.120 226 F HA -0.165 4.410 4.527 0.079 0.000 0.300 226 F C 1.830 177.487 175.800 -0.239 0.000 1.095 226 F CA 1.309 58.963 58.000 -0.577 0.000 1.249 226 F CB -0.489 37.759 39.000 -1.254 0.000 0.995 226 F HN -0.040 nan 8.300 nan 0.000 0.480 227 R N 0.030 120.602 120.500 0.120 0.000 2.323 227 R HA -0.030 4.364 4.340 0.091 0.000 0.198 227 R C 1.548 177.930 176.300 0.136 0.000 0.988 227 R CA 0.321 56.577 56.100 0.259 0.000 1.041 227 R CB -0.176 30.254 30.300 0.217 0.000 0.926 227 R HN 0.283 nan 8.270 nan 0.000 0.476 228 K N 0.241 120.683 120.400 0.070 0.000 2.379 228 K HA 0.138 4.512 4.320 0.091 0.000 0.194 228 K C 0.471 177.079 176.600 0.012 0.000 1.031 228 K CA 0.028 56.331 56.287 0.027 0.000 1.037 228 K CB 0.345 32.843 32.500 -0.003 0.000 0.824 228 K HN 0.055 nan 8.250 nan 0.000 0.516 229 L N 1.480 122.724 121.223 0.035 0.000 2.479 229 L HA 0.003 4.397 4.340 0.091 0.000 0.270 229 L C 0.119 176.975 176.870 -0.024 0.000 1.236 229 L CA 0.224 55.075 54.840 0.019 0.000 0.823 229 L CB 0.300 42.419 42.059 0.100 0.000 1.098 229 L HN 0.177 nan 8.230 nan 0.000 0.500 230 N N 0.046 118.724 118.700 -0.036 0.000 2.321 230 N HA 0.228 5.022 4.740 0.091 0.000 0.299 230 N C 0.036 175.529 175.510 -0.029 0.000 1.048 230 N CA -0.708 52.312 53.050 -0.050 0.000 0.836 230 N CB 1.549 40.035 38.487 -0.002 0.000 1.269 230 N HN 0.374 nan 8.380 nan 0.000 0.486 231 F N 0.784 120.737 119.950 0.004 0.000 2.234 231 F HA -0.074 4.509 4.527 0.093 0.000 0.299 231 F C 1.687 177.435 175.800 -0.088 0.000 1.087 231 F CA 0.463 58.426 58.000 -0.061 0.000 1.340 231 F CB -0.337 38.632 39.000 -0.053 0.000 1.031 231 F HN 0.500 nan 8.300 nan 0.000 0.500 232 N N 0.487 119.271 118.700 0.140 0.000 2.408 232 N HA 0.237 5.032 4.740 0.091 0.000 0.260 232 N C 0.456 175.980 175.510 0.023 0.000 1.242 232 N CA 0.158 53.243 53.050 0.058 0.000 0.959 232 N CB 0.777 39.297 38.487 0.054 0.000 1.201 232 N HN 0.080 nan 8.380 nan 0.000 0.511 233 G N -0.882 107.921 108.800 0.006 0.000 2.504 233 G HA2 0.129 4.144 3.960 0.091 0.000 0.288 233 G HA3 0.129 4.144 3.960 0.091 0.000 0.288 233 G C -0.355 174.545 174.900 -0.000 0.000 1.182 233 G CA -0.568 44.530 45.100 -0.003 0.000 0.894 233 G HN 0.740 nan 8.290 nan 0.000 0.521 234 E N -0.531 119.666 120.200 -0.005 0.000 2.481 234 E HA 0.261 4.666 4.350 0.091 0.000 0.263 234 E C 1.443 178.041 176.600 -0.003 0.000 0.992 234 E CA 0.973 57.370 56.400 -0.005 0.000 0.938 234 E CB 0.080 29.775 29.700 -0.009 0.000 0.933 234 E HN 1.077 nan 8.360 nan 0.000 0.453 235 G N 3.224 112.023 108.800 -0.001 0.000 2.189 235 G HA2 -0.310 3.704 3.960 0.091 0.000 0.267 235 G HA3 -0.310 3.704 3.960 0.091 0.000 0.267 235 G C -0.050 174.852 174.900 0.002 0.000 0.975 235 G CA 0.756 45.856 45.100 -0.000 0.000 0.644 235 G HN 0.620 nan 8.290 nan 0.000 0.537 236 E N 0.688 120.891 120.200 0.005 0.000 2.250 236 E HA 0.487 4.892 4.350 0.091 0.000 0.265 236 E C -2.487 174.121 176.600 0.014 0.000 1.033 236 E CA -2.089 54.316 56.400 0.008 0.000 0.888 236 E CB 0.755 30.461 29.700 0.009 0.000 1.151 236 E HN 0.136 nan 8.360 nan 0.000 0.412 237 P HA 0.002 nan 4.420 nan 0.000 0.271 237 P C -0.810 176.509 177.300 0.032 0.000 1.216 237 P CA 0.004 63.117 63.100 0.022 0.000 0.776 237 P CB 0.422 32.136 31.700 0.022 0.000 0.881 238 E N 1.969 122.188 120.200 0.031 0.000 2.351 238 E HA 0.007 4.412 4.350 0.091 0.000 0.266 238 E C -0.548 176.086 176.600 0.056 0.000 1.031 238 E CA -0.098 56.324 56.400 0.037 0.000 0.911 238 E CB 0.271 29.987 29.700 0.027 0.000 0.986 238 E HN 0.221 nan 8.360 nan 0.000 0.446 239 E N 5.037 125.285 120.200 0.080 0.000 2.149 239 E HA 0.218 4.622 4.350 0.091 0.000 0.255 239 E C -0.946 175.703 176.600 0.082 0.000 0.888 239 E CA -0.497 55.980 56.400 0.129 0.000 0.742 239 E CB 0.588 30.415 29.700 0.211 0.000 1.164 239 E HN 0.532 nan 8.360 nan 0.000 0.422 240 L N 3.697 124.937 121.223 0.029 0.000 2.514 240 L HA 0.123 4.517 4.340 0.091 0.000 0.280 240 L C 0.947 177.613 176.870 -0.341 0.000 1.223 240 L CA 0.304 55.104 54.840 -0.066 0.000 0.864 240 L CB 0.406 42.469 42.059 0.006 0.000 1.118 240 L HN 0.569 nan 8.230 nan 0.000 0.494 241 M N 5.976 125.280 119.600 -0.493 0.000 2.497 241 M HA 0.375 4.910 4.480 0.091 0.000 0.336 241 M C -0.846 175.181 176.300 -0.455 0.000 1.378 241 M CA -0.367 54.268 55.300 -1.108 0.000 1.375 241 M CB -0.036 32.182 32.600 -0.637 0.000 1.337 241 M HN 0.440 nan 8.290 nan 0.000 0.461 242 V N 1.003 120.647 119.914 -0.450 0.000 3.114 242 V HA 0.558 4.733 4.120 0.091 0.000 0.308 242 V C -0.414 175.639 176.094 -0.069 0.000 1.168 242 V CA -0.884 61.331 62.300 -0.142 0.000 1.015 242 V CB 1.944 33.830 31.823 0.105 0.000 1.050 242 V HN 0.753 nan 8.190 nan 0.000 0.433 243 D N 2.138 122.527 120.400 -0.017 0.000 2.708 243 D HA -0.155 4.539 4.640 0.091 0.000 0.236 243 D C 0.274 176.393 176.300 -0.302 0.000 1.146 243 D CA 1.400 55.448 54.000 0.081 0.000 0.662 243 D CB -0.864 39.982 40.800 0.077 0.000 1.059 243 D HN 1.080 nan 8.370 nan 0.000 0.428 244 N N 0.515 118.948 118.700 -0.446 0.000 3.091 244 N HA 0.053 4.848 4.740 0.091 0.000 0.301 244 N C -0.113 175.066 175.510 -0.552 0.000 1.325 244 N CA -0.470 51.910 53.050 -1.117 0.000 1.143 244 N CB -0.507 37.517 38.487 -0.771 0.000 1.450 244 N HN 0.413 nan 8.380 nan 0.000 0.542 245 W N -0.424 120.734 121.300 -0.237 0.000 2.844 245 W HA 0.524 5.237 4.660 0.089 0.000 0.340 245 W C -0.432 176.230 176.519 0.239 0.000 1.093 245 W CA -1.088 56.309 57.345 0.087 0.000 1.212 245 W CB 0.728 30.229 29.460 0.068 0.000 1.422 245 W HN -0.079 nan 8.180 nan 0.000 0.515 246 R N 4.166 124.915 120.500 0.415 0.000 2.368 246 R HA 0.424 4.819 4.340 0.091 0.000 0.302 246 R C -2.131 174.320 176.300 0.251 0.000 1.002 246 R CA -1.391 54.832 56.100 0.205 0.000 0.929 246 R CB 1.486 31.925 30.300 0.232 0.000 1.073 246 R HN 0.173 nan 8.270 nan 0.000 0.464 247 P HA 0.074 nan 4.420 nan 0.000 0.275 247 P C -0.921 176.434 177.300 0.091 0.000 1.266 247 P CA -0.326 62.925 63.100 0.251 0.000 0.793 247 P CB 0.489 32.277 31.700 0.146 0.000 1.074 248 A N 1.148 124.006 122.820 0.062 0.000 2.445 248 A HA 0.232 4.607 4.320 0.091 0.000 0.242 248 A C 0.323 177.891 177.584 -0.027 0.000 1.075 248 A CA 0.058 52.083 52.037 -0.020 0.000 0.777 248 A CB -0.316 18.663 19.000 -0.035 0.000 1.013 248 A HN 0.436 nan 8.150 nan 0.000 0.493 249 Q N 0.557 120.332 119.800 -0.042 0.000 2.297 249 Q HA 0.476 4.871 4.340 0.091 0.000 0.268 249 Q C -2.615 173.366 176.000 -0.032 0.000 1.045 249 Q CA -2.202 53.585 55.803 -0.027 0.000 0.861 249 Q CB 0.696 29.433 28.738 -0.002 0.000 1.344 249 Q HN 0.454 nan 8.270 nan 0.000 0.452 250 P HA -0.026 nan 4.420 nan 0.000 0.263 250 P C 0.622 177.912 177.300 -0.018 0.000 1.195 250 P CA -0.120 62.967 63.100 -0.022 0.000 0.762 250 P CB 0.428 32.120 31.700 -0.012 0.000 0.799 251 L N 4.162 125.362 121.223 -0.037 0.000 2.131 251 L HA -0.158 4.237 4.340 0.091 0.000 0.210 251 L C 1.109 177.980 176.870 0.002 0.000 1.092 251 L CA 1.621 56.437 54.840 -0.040 0.000 0.759 251 L CB -0.756 41.261 42.059 -0.070 0.000 0.903 251 L HN 0.403 nan 8.230 nan 0.000 0.435 252 K N -0.820 119.581 120.400 0.002 0.000 1.939 252 K HA -0.369 4.006 4.320 0.091 0.000 0.165 252 K C 0.639 177.251 176.600 0.020 0.000 1.508 252 K CA 1.570 57.866 56.287 0.014 0.000 0.525 252 K CB -1.596 30.921 32.500 0.028 0.000 0.615 252 K HN 0.431 nan 8.250 nan 0.000 0.888 253 N N 2.796 121.515 118.700 0.032 0.000 3.259 253 N HA 0.042 4.836 4.740 0.091 0.000 0.308 253 N C -0.769 174.772 175.510 0.051 0.000 1.334 253 N CA 0.210 53.281 53.050 0.035 0.000 1.202 253 N CB 0.075 38.583 38.487 0.034 0.000 1.485 253 N HN 0.177 nan 8.380 nan 0.000 0.549 254 R N 0.582 121.113 120.500 0.052 0.000 2.725 254 R HA 0.340 4.734 4.340 0.091 0.000 0.277 254 R C -0.885 175.451 176.300 0.060 0.000 0.987 254 R CA -0.653 55.495 56.100 0.080 0.000 0.901 254 R CB 2.241 32.615 30.300 0.123 0.000 1.207 254 R HN 0.307 nan 8.270 nan 0.000 0.463 255 Q N 1.912 121.763 119.800 0.084 0.000 2.342 255 Q HA 0.499 4.893 4.340 0.091 0.000 0.267 255 Q C -0.703 175.360 176.000 0.106 0.000 1.038 255 Q CA -0.711 55.132 55.803 0.067 0.000 0.832 255 Q CB 2.666 31.437 28.738 0.055 0.000 1.323 255 Q HN 0.424 nan 8.270 nan 0.000 0.448 256 I N 2.784 123.399 120.570 0.074 0.000 2.336 256 I HA 0.325 4.550 4.170 0.091 0.000 0.292 256 I C -0.143 176.061 176.117 0.145 0.000 0.991 256 I CA -0.780 60.600 61.300 0.134 0.000 1.227 256 I CB 0.848 38.876 38.000 0.046 0.000 1.366 256 I HN 0.260 nan 8.210 nan 0.000 0.466 257 K N 4.981 125.492 120.400 0.185 0.000 2.123 257 K HA 0.731 5.105 4.320 0.091 0.000 0.259 257 K C -0.553 176.130 176.600 0.137 0.000 0.960 257 K CA -0.616 55.737 56.287 0.110 0.000 0.872 257 K CB 2.402 34.934 32.500 0.053 0.000 1.079 257 K HN 0.664 nan 8.250 nan 0.000 0.440 258 A N 0.870 123.671 122.820 -0.032 0.000 2.317 258 A HA 0.296 4.670 4.320 0.091 0.000 0.327 258 A C 0.839 178.202 177.584 -0.369 0.000 1.178 258 A CA -0.474 51.378 52.037 -0.309 0.000 0.817 258 A CB 0.673 19.323 19.000 -0.583 0.000 1.189 258 A HN 0.746 nan 8.150 nan 0.000 0.489 259 S N 1.186 116.594 115.700 -0.486 0.000 2.575 259 S HA 0.316 4.840 4.470 0.091 0.000 0.215 259 S C 0.233 174.879 174.600 0.076 0.000 0.966 259 S CA 0.178 58.151 58.200 -0.377 0.000 0.911 259 S CB -0.702 61.892 63.200 -1.010 0.000 0.780 259 S HN 0.969 nan 8.310 nan 0.000 0.514 260 F N 0.000 119.941 119.950 -0.015 0.000 2.286 260 F HA 0.000 4.582 4.527 0.092 0.000 0.279 260 F CA 0.000 57.943 58.000 -0.096 0.000 1.383 260 F CB 0.000 38.883 39.000 -0.196 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574