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 2o1b_1_A DATA FIRST_RESID 2 DATA SEQUENCE ISNKLANIPD SYFGXXXXXX XEHGPLPLIN XAVGIPDGPT PQGIIDHFQK DATA SEQUENCE ALTIPENQKY GAFHGKEAFK QAIVDFYQRQ YNVTLDKEDE VCILYGTKNG DATA SEQUENCE LVAVPTCVIN PGDYVLLPDP GYTDYLAGVL LADGKPVPLN LEPPHYLPDW DATA SEQUENCE SKVDSQIIDK TKLIYLTYPN NPTGSTATKE VFDEAIAKFK GTDTKIVHDF DATA SEQUENCE AYGAFGFDAK NPSILASENG KDVAIEIYSL SKGYNXSGFR VGFAVGNKDX DATA SEQUENCE IQALKKYQTH TNAGXFGALQ DAAIYALNHY DDFLEEQSNV FKTRRDRFEA DATA SEQUENCE XLAKADLPFV HAKGGIYVWL ETPPGYDSEQ FEQFLVQEKS ILVAPGKPFG DATA SEQUENCE ENGNRYVRIS LALDDQKLDE AAIRLTELAY LYE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.116 176.117 -0.001 0.000 1.063 2 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 2 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 3 S N 4.495 120.196 115.700 0.001 0.000 2.576 3 S HA 0.291 4.745 4.470 -0.026 0.000 0.276 3 S C 0.704 175.305 174.600 0.002 0.000 1.339 3 S CA -0.334 57.868 58.200 0.003 0.000 1.039 3 S CB 1.224 64.428 63.200 0.006 0.000 0.902 3 S HN 0.702 nan 8.310 nan 0.000 0.516 4 N N 2.060 120.761 118.700 0.003 0.000 2.061 4 N HA -0.141 4.584 4.740 -0.026 0.000 0.193 4 N C 1.539 177.051 175.510 0.003 0.000 1.030 4 N CA 1.585 54.637 53.050 0.002 0.000 0.856 4 N CB -0.516 37.973 38.487 0.003 0.000 1.023 4 N HN 0.785 nan 8.380 nan 0.000 0.424 5 K N 0.018 120.421 120.400 0.006 0.000 2.063 5 K HA -0.120 4.184 4.320 -0.026 0.000 0.208 5 K C 1.754 178.358 176.600 0.006 0.000 1.048 5 K CA 0.941 57.233 56.287 0.008 0.000 0.928 5 K CB -0.154 32.354 32.500 0.014 0.000 0.713 5 K HN 0.035 nan 8.250 nan 0.000 0.442 6 L N 0.367 121.594 121.223 0.006 0.000 2.179 6 L HA 0.061 4.385 4.340 -0.026 0.000 0.208 6 L C 2.074 178.943 176.870 -0.002 0.000 1.096 6 L CA 1.504 56.346 54.840 0.004 0.000 0.779 6 L CB -0.483 41.578 42.059 0.005 0.000 0.922 6 L HN 0.151 nan 8.230 nan 0.000 0.443 7 A N -0.509 122.309 122.820 -0.003 0.000 1.978 7 A HA -0.255 4.050 4.320 -0.026 0.000 0.220 7 A C 2.064 179.644 177.584 -0.008 0.000 1.170 7 A CA 1.987 54.020 52.037 -0.007 0.000 0.636 7 A CB -0.837 18.160 19.000 -0.006 0.000 0.810 7 A HN 0.554 nan 8.150 nan 0.000 0.448 8 N N -0.342 118.355 118.700 -0.005 0.000 2.289 8 N HA -0.011 4.714 4.740 -0.026 0.000 0.184 8 N C 0.217 175.722 175.510 -0.008 0.000 1.016 8 N CA 0.667 53.714 53.050 -0.006 0.000 0.872 8 N CB -0.377 38.107 38.487 -0.005 0.000 0.973 8 N HN 0.541 nan 8.380 nan 0.000 0.433 9 I N 2.645 123.211 120.570 -0.008 0.000 2.436 9 I HA 0.114 4.269 4.170 -0.026 0.000 0.289 9 I C -1.897 174.214 176.117 -0.010 0.000 1.083 9 I CA -1.765 59.529 61.300 -0.009 0.000 1.372 9 I CB 0.472 38.468 38.000 -0.007 0.000 1.408 9 I HN -0.041 nan 8.210 nan 0.000 0.516 10 P HA 0.033 nan 4.420 nan 0.000 0.266 10 P C -0.623 176.675 177.300 -0.003 0.000 1.195 10 P CA -0.199 62.908 63.100 0.011 0.000 0.768 10 P CB 0.448 32.182 31.700 0.056 0.000 0.838 11 D N 0.564 120.936 120.400 -0.047 0.000 2.478 11 D HA -0.044 4.580 4.640 -0.026 0.000 0.234 11 D C 0.629 176.897 176.300 -0.053 0.000 1.154 11 D CA 0.492 54.444 54.000 -0.080 0.000 0.874 11 D CB 0.184 40.893 40.800 -0.152 0.000 1.198 11 D HN 0.169 nan 8.370 nan 0.000 0.455 12 S N 2.077 117.752 115.700 -0.042 0.000 2.589 12 S HA -0.101 4.353 4.470 -0.026 0.000 0.306 12 S C 1.020 175.592 174.600 -0.047 0.000 1.221 12 S CA -0.172 58.019 58.200 -0.015 0.000 1.159 12 S CB -0.249 62.950 63.200 -0.002 0.000 0.990 12 S HN 0.322 nan 8.310 nan 0.000 0.514 13 Y N 4.227 124.398 120.300 -0.216 0.000 2.315 13 Y HA -0.057 4.477 4.550 -0.026 0.000 0.288 13 Y C 0.934 176.467 175.900 -0.611 0.000 1.154 13 Y CA 1.477 59.325 58.100 -0.421 0.000 1.229 13 Y CB -0.019 38.110 38.460 -0.552 0.000 0.980 13 Y HN 0.813 nan 8.280 nan 0.000 0.540 14 F N -1.076 118.884 119.950 0.018 0.000 2.708 14 F HA 0.373 4.884 4.527 -0.025 0.000 0.300 14 F C 1.199 176.995 175.800 -0.007 0.000 1.118 14 F CA -0.404 57.600 58.000 0.006 0.000 1.307 14 F CB -0.225 38.785 39.000 0.018 0.000 0.986 14 F HN -0.203 nan 8.300 nan 0.000 0.522 24 H N 0.524 119.590 119.070 -0.006 0.000 3.017 24 H HA 0.788 5.329 4.556 -0.025 0.000 0.346 24 H C 0.141 175.455 175.328 -0.023 0.000 1.286 24 H CA -0.915 55.125 56.048 -0.014 0.000 1.120 24 H CB 1.218 30.975 29.762 -0.009 0.000 1.860 24 H HN 0.636 nan 8.280 nan 0.000 0.542 25 G N -0.062 108.565 108.800 -0.288 0.000 2.516 25 G HA2 0.218 4.163 3.960 -0.026 0.000 0.276 25 G HA3 0.218 4.163 3.960 -0.026 0.000 0.276 25 G C -1.415 173.142 174.900 -0.572 0.000 1.390 25 G CA -0.938 43.959 45.100 -0.337 0.000 1.050 25 G HN 0.597 nan 8.290 nan 0.000 0.519 26 P HA -0.038 nan 4.420 nan 0.000 0.215 26 P C 0.628 177.785 177.300 -0.238 0.000 1.153 26 P CA 0.617 63.576 63.100 -0.235 0.000 0.853 26 P CB 0.016 31.638 31.700 -0.130 0.000 0.788 27 L N 0.646 121.735 121.223 -0.223 0.000 2.452 27 L HA 0.244 4.568 4.340 -0.026 0.000 0.267 27 L C -2.012 174.825 176.870 -0.054 0.000 1.188 27 L CA -1.770 53.004 54.840 -0.111 0.000 0.821 27 L CB -1.370 40.641 42.059 -0.079 0.000 1.102 27 L HN -0.145 nan 8.230 nan 0.000 0.470 28 P HA 0.004 nan 4.420 nan 0.000 0.264 28 P C -0.529 176.867 177.300 0.161 0.000 1.183 28 P CA -0.327 62.862 63.100 0.148 0.000 0.763 28 P CB 0.368 32.116 31.700 0.081 0.000 0.807 29 L N 5.197 126.570 121.223 0.250 0.000 2.410 29 L HA 0.228 4.553 4.340 -0.026 0.000 0.273 29 L C -0.428 176.498 176.870 0.093 0.000 1.152 29 L CA 0.423 55.386 54.840 0.205 0.000 0.855 29 L CB -0.250 41.903 42.059 0.156 0.000 1.129 29 L HN 0.244 nan 8.230 nan 0.000 0.463 30 I N 5.434 126.050 120.570 0.076 0.000 2.382 30 I HA 0.347 4.502 4.170 -0.026 0.000 0.286 30 I C -0.029 176.119 176.117 0.053 0.000 1.002 30 I CA -0.575 60.757 61.300 0.054 0.000 1.135 30 I CB 1.285 39.315 38.000 0.049 0.000 1.288 30 I HN 0.635 nan 8.210 nan 0.000 0.448 34 V N 0.133 120.090 119.914 0.071 0.000 2.488 34 V HA 0.750 4.854 4.120 -0.026 0.000 0.277 34 V C 0.689 176.862 176.094 0.132 0.000 1.046 34 V CA 0.208 62.550 62.300 0.070 0.000 0.986 34 V CB 0.594 32.454 31.823 0.061 0.000 0.989 34 V HN 0.938 nan 8.190 nan 0.000 0.475 35 G N 3.969 112.847 108.800 0.131 0.000 2.634 35 G HA2 0.536 4.481 3.960 -0.026 0.000 0.255 35 G HA3 0.536 4.481 3.960 -0.026 0.000 0.255 35 G C -0.196 174.733 174.900 0.049 0.000 1.205 35 G CA -0.523 44.681 45.100 0.175 0.000 0.884 35 G HN 1.527 nan 8.290 nan 0.000 0.549 36 I N -0.589 119.965 120.570 -0.027 0.000 8.208 36 I HA -0.161 3.994 4.170 -0.026 0.000 0.126 36 I C -2.234 173.892 176.117 0.015 0.000 1.852 36 I CA -0.732 60.551 61.300 -0.028 0.000 2.037 36 I CB -0.244 37.777 38.000 0.035 0.000 3.789 36 I HN 0.404 nan 8.210 nan 0.000 0.169 37 P HA -0.069 nan 4.420 nan 0.000 0.271 37 P C 0.204 177.621 177.300 0.194 0.000 1.212 37 P CA 0.284 63.540 63.100 0.260 0.000 0.788 37 P CB 0.353 32.245 31.700 0.320 0.000 0.865 38 D N -0.296 120.220 120.400 0.194 0.000 2.367 38 D HA 0.065 4.689 4.640 -0.026 0.000 0.207 38 D C 1.088 177.463 176.300 0.125 0.000 1.034 38 D CA 0.162 54.236 54.000 0.123 0.000 0.861 38 D CB -0.428 40.419 40.800 0.078 0.000 0.943 38 D HN 0.391 nan 8.370 nan 0.000 0.515 39 G N 2.021 110.921 108.800 0.167 0.000 2.572 39 G HA2 0.409 4.354 3.960 -0.026 0.000 0.261 39 G HA3 0.409 4.354 3.960 -0.026 0.000 0.261 39 G C -2.299 172.703 174.900 0.171 0.000 1.197 39 G CA -0.800 44.404 45.100 0.174 0.000 0.870 39 G HN -0.014 nan 8.290 nan 0.000 0.548 40 P HA 0.229 nan 4.420 nan 0.000 0.276 40 P C -0.032 177.333 177.300 0.108 0.000 1.252 40 P CA -0.330 62.844 63.100 0.125 0.000 0.802 40 P CB 0.622 32.381 31.700 0.097 0.000 1.035 41 T N 2.667 117.270 114.554 0.082 0.000 2.902 41 T HA 0.156 4.490 4.350 -0.026 0.000 0.301 41 T C -2.063 172.577 174.700 -0.100 0.000 1.012 41 T CA -0.458 61.626 62.100 -0.027 0.000 1.151 41 T CB -1.009 67.884 68.868 0.041 0.000 0.946 41 T HN 0.346 nan 8.240 nan 0.000 0.542 42 P HA 0.050 nan 4.420 nan 0.000 0.264 42 P C 0.744 177.985 177.300 -0.098 0.000 1.183 42 P CA -0.074 62.859 63.100 -0.279 0.000 0.763 42 P CB 0.513 31.819 31.700 -0.657 0.000 0.807 43 Q N 3.331 123.138 119.800 0.011 0.000 2.135 43 Q HA -0.143 4.182 4.340 -0.026 0.000 0.204 43 Q C 2.166 178.209 176.000 0.072 0.000 0.981 43 Q CA 2.481 58.313 55.803 0.047 0.000 0.856 43 Q CB -1.180 27.594 28.738 0.059 0.000 0.902 43 Q HN 0.657 nan 8.270 nan 0.000 0.425 44 G N 0.200 109.091 108.800 0.152 0.000 2.442 44 G HA2 -0.228 3.717 3.960 -0.026 0.000 0.219 44 G HA3 -0.228 3.717 3.960 -0.026 0.000 0.219 44 G C 1.409 176.367 174.900 0.096 0.000 1.141 44 G CA 1.028 46.265 45.100 0.229 0.000 0.763 44 G HN 0.439 nan 8.290 nan 0.000 0.554 45 I N 0.721 121.335 120.570 0.073 0.000 2.202 45 I HA -0.108 4.047 4.170 -0.026 0.000 0.242 45 I C 2.542 178.707 176.117 0.080 0.000 1.091 45 I CA 0.377 61.685 61.300 0.012 0.000 1.368 45 I CB -0.168 37.721 38.000 -0.185 0.000 1.058 45 I HN 0.047 nan 8.210 nan 0.000 0.410 46 I N 0.970 121.595 120.570 0.091 0.000 2.118 46 I HA -0.319 3.835 4.170 -0.026 0.000 0.241 46 I C 2.217 178.390 176.117 0.093 0.000 1.070 46 I CA 1.812 63.192 61.300 0.134 0.000 1.327 46 I CB -1.468 36.584 38.000 0.086 0.000 1.034 46 I HN 0.289 nan 8.210 nan 0.000 0.405 47 D N -0.279 120.143 120.400 0.037 0.000 2.123 47 D HA -0.204 4.421 4.640 -0.026 0.000 0.196 47 D C 2.191 178.438 176.300 -0.090 0.000 0.992 47 D CA 1.314 55.301 54.000 -0.022 0.000 0.833 47 D CB -0.477 40.304 40.800 -0.032 0.000 0.954 47 D HN 0.491 nan 8.370 nan 0.000 0.455 48 H N -0.929 118.012 119.070 -0.215 0.000 2.428 48 H HA -0.031 4.518 4.556 -0.012 0.000 0.296 48 H C 2.069 177.346 175.328 -0.085 0.000 1.062 48 H CA 0.481 56.370 56.048 -0.265 0.000 1.350 48 H CB -0.159 29.239 29.762 -0.607 0.000 1.403 48 H HN 0.192 nan 8.280 nan 0.000 0.533 49 F N 1.932 121.856 119.950 -0.044 0.000 2.102 49 F HA -0.255 4.253 4.527 -0.032 0.000 0.298 49 F C 2.666 178.426 175.800 -0.067 0.000 1.105 49 F CA 1.020 58.994 58.000 -0.042 0.000 1.239 49 F CB 0.135 39.161 39.000 0.043 0.000 0.991 49 F HN 0.121 nan 8.300 nan 0.000 0.474 50 Q N 0.255 120.170 119.800 0.192 0.000 2.112 50 Q HA -0.281 4.044 4.340 -0.026 0.000 0.206 50 Q C 2.077 178.091 176.000 0.024 0.000 0.987 50 Q CA 2.045 57.886 55.803 0.062 0.000 0.858 50 Q CB -0.216 28.520 28.738 -0.002 0.000 0.905 50 Q HN 0.448 nan 8.270 nan 0.000 0.420 51 K N 0.053 120.428 120.400 -0.041 0.000 2.057 51 K HA -0.046 4.259 4.320 -0.026 0.000 0.206 51 K C 2.061 178.622 176.600 -0.064 0.000 1.050 51 K CA 0.962 57.193 56.287 -0.093 0.000 0.935 51 K CB -0.129 32.241 32.500 -0.217 0.000 0.715 51 K HN 0.129 nan 8.250 nan 0.000 0.439 52 A N 1.257 124.042 122.820 -0.059 0.000 2.125 52 A HA -0.106 4.198 4.320 -0.026 0.000 0.219 52 A C 1.951 179.498 177.584 -0.060 0.000 1.156 52 A CA 1.115 53.096 52.037 -0.093 0.000 0.671 52 A CB -0.544 18.336 19.000 -0.200 0.000 0.794 52 A HN 0.171 nan 8.150 nan 0.000 0.459 53 L N -0.398 120.844 121.223 0.032 0.000 2.313 53 L HA -0.073 4.252 4.340 -0.026 0.000 0.214 53 L C 2.509 179.415 176.870 0.059 0.000 1.119 53 L CA 1.472 56.365 54.840 0.089 0.000 0.809 53 L CB -0.311 41.839 42.059 0.151 0.000 0.933 53 L HN 0.585 nan 8.230 nan 0.000 0.449 54 T N -2.997 111.570 114.554 0.020 0.000 3.107 54 T HA 0.166 4.501 4.350 -0.026 0.000 0.249 54 T C 0.721 175.423 174.700 0.005 0.000 1.096 54 T CA -0.228 61.879 62.100 0.012 0.000 1.012 54 T CB -0.121 68.745 68.868 -0.004 0.000 0.977 54 T HN -0.135 nan 8.240 nan 0.000 0.527 55 I N 3.159 123.727 120.570 -0.003 0.000 2.352 55 I HA 0.311 4.466 4.170 -0.026 0.000 0.290 55 I C -1.543 174.580 176.117 0.011 0.000 1.036 55 I CA -3.211 58.084 61.300 -0.008 0.000 1.336 55 I CB 1.005 38.987 38.000 -0.030 0.000 1.407 55 I HN -0.082 nan 8.210 nan 0.000 0.497 56 P HA -0.176 nan 4.420 nan 0.000 0.215 56 P C 1.325 178.646 177.300 0.034 0.000 1.157 56 P CA 1.409 64.523 63.100 0.024 0.000 0.874 56 P CB 0.400 32.111 31.700 0.018 0.000 0.790 57 E N -1.026 119.191 120.200 0.030 0.000 2.204 57 E HA -0.159 4.176 4.350 -0.026 0.000 0.195 57 E C 1.673 178.306 176.600 0.055 0.000 0.990 57 E CA 0.889 57.314 56.400 0.042 0.000 0.821 57 E CB -0.513 29.207 29.700 0.035 0.000 0.750 57 E HN 0.398 nan 8.360 nan 0.000 0.477 58 N N 0.073 118.793 118.700 0.033 0.000 2.396 58 N HA -0.115 4.610 4.740 -0.026 0.000 0.180 58 N C 1.430 177.050 175.510 0.184 0.000 1.028 58 N CA 0.424 53.490 53.050 0.028 0.000 0.893 58 N CB 0.144 38.572 38.487 -0.100 0.000 0.967 58 N HN 0.177 nan 8.380 nan 0.000 0.440 59 Q N 0.293 120.189 119.800 0.159 0.000 2.432 59 Q HA 0.082 4.407 4.340 -0.026 0.000 0.205 59 Q C -0.053 176.002 176.000 0.091 0.000 0.945 59 Q CA 0.716 56.628 55.803 0.181 0.000 0.924 59 Q CB 0.361 29.159 28.738 0.100 0.000 1.016 59 Q HN 0.270 nan 8.270 nan 0.000 0.503 60 K N -0.015 120.432 120.400 0.078 0.000 2.281 60 K HA 0.293 4.598 4.320 -0.026 0.000 0.242 60 K C -0.955 175.698 176.600 0.089 0.000 0.971 60 K CA -0.858 55.434 56.287 0.008 0.000 0.834 60 K CB 1.166 33.689 32.500 0.038 0.000 1.181 60 K HN -0.058 nan 8.250 nan 0.000 0.435 61 Y N 0.388 120.747 120.300 0.098 0.000 2.987 61 Y HA -0.065 4.471 4.550 -0.024 0.000 0.339 61 Y C 1.258 177.234 175.900 0.126 0.000 1.272 61 Y CA 0.034 58.203 58.100 0.115 0.000 1.562 61 Y CB 0.313 38.842 38.460 0.115 0.000 1.253 61 Y HN 0.698 nan 8.280 nan 0.000 0.604 62 G N 0.679 109.676 108.800 0.329 0.000 3.176 62 G HA2 0.632 4.576 3.960 -0.026 0.000 0.272 62 G HA3 0.632 4.576 3.960 -0.026 0.000 0.272 62 G C -1.294 173.752 174.900 0.244 0.000 1.349 62 G CA -0.708 44.530 45.100 0.230 0.000 0.953 62 G HN 0.815 nan 8.290 nan 0.000 0.559 63 A N -0.539 122.386 122.820 0.175 0.000 2.524 63 A HA 0.430 4.735 4.320 -0.026 0.000 0.250 63 A C 1.015 178.750 177.584 0.252 0.000 1.078 63 A CA -0.195 51.932 52.037 0.149 0.000 0.761 63 A CB -0.270 18.783 19.000 0.089 0.000 1.012 63 A HN 0.479 nan 8.150 nan 0.000 0.500 64 F N 1.225 121.109 119.950 -0.109 0.000 2.087 64 F HA -0.214 4.298 4.527 -0.026 0.000 0.299 64 F C 2.008 177.757 175.800 -0.086 0.000 1.100 64 F CA 2.495 60.399 58.000 -0.160 0.000 1.226 64 F CB -1.041 37.718 39.000 -0.402 0.000 0.983 64 F HN 0.818 nan 8.300 nan 0.000 0.479 65 H N -0.790 118.426 119.070 0.244 0.000 2.533 65 H HA 0.425 4.966 4.556 -0.026 0.000 0.271 65 H C 1.139 176.509 175.328 0.070 0.000 1.000 65 H CA 0.069 56.190 56.048 0.122 0.000 1.149 65 H CB -0.321 29.484 29.762 0.072 0.000 1.375 65 H HN 0.302 nan 8.280 nan 0.000 0.582 66 G N 0.866 109.784 108.800 0.196 0.000 2.619 66 G HA2 -0.189 3.755 3.960 -0.026 0.000 0.686 66 G HA3 -0.189 3.755 3.960 -0.026 0.000 0.686 66 G C -0.968 174.025 174.900 0.154 0.000 1.256 66 G CA -1.156 44.052 45.100 0.180 0.000 0.826 66 G HN 0.195 nan 8.290 nan 0.000 0.619 67 K N 0.464 120.969 120.400 0.176 0.000 2.355 67 K HA 0.158 4.463 4.320 -0.026 0.000 0.270 67 K C 1.306 177.971 176.600 0.108 0.000 1.003 67 K CA -0.312 56.051 56.287 0.125 0.000 0.957 67 K CB 0.814 33.376 32.500 0.105 0.000 0.939 67 K HN 0.528 nan 8.250 nan 0.000 0.482 68 E N 1.670 121.910 120.200 0.067 0.000 2.097 68 E HA -0.234 4.100 4.350 -0.026 0.000 0.196 68 E C 1.871 178.498 176.600 0.044 0.000 1.000 68 E CA 1.684 58.109 56.400 0.041 0.000 0.804 68 E CB -0.171 29.545 29.700 0.027 0.000 0.740 68 E HN 0.745 nan 8.360 nan 0.000 0.454 69 A N 0.665 123.519 122.820 0.057 0.000 1.972 69 A HA -0.182 4.122 4.320 -0.026 0.000 0.219 69 A C 2.007 179.658 177.584 0.112 0.000 1.169 69 A CA 1.062 53.133 52.037 0.056 0.000 0.635 69 A CB -0.574 18.449 19.000 0.038 0.000 0.810 69 A HN 0.240 nan 8.150 nan 0.000 0.446 70 F N 0.832 120.745 119.950 -0.063 0.000 2.098 70 F HA -0.010 4.505 4.527 -0.019 0.000 0.294 70 F C 2.010 177.734 175.800 -0.126 0.000 1.107 70 F CA 1.500 59.444 58.000 -0.092 0.000 1.234 70 F CB -0.706 38.248 39.000 -0.076 0.000 1.002 70 F HN 0.183 nan 8.300 nan 0.000 0.472 71 K N -0.298 120.066 120.400 -0.060 0.000 2.113 71 K HA -0.280 4.024 4.320 -0.026 0.000 0.208 71 K C 2.033 178.547 176.600 -0.143 0.000 1.047 71 K CA 1.866 58.038 56.287 -0.191 0.000 0.928 71 K CB -0.334 32.096 32.500 -0.116 0.000 0.716 71 K HN 0.237 nan 8.250 nan 0.000 0.446 72 Q N 0.713 120.479 119.800 -0.056 0.000 2.123 72 Q HA -0.030 4.294 4.340 -0.026 0.000 0.199 72 Q C 1.865 177.843 176.000 -0.036 0.000 0.966 72 Q CA 1.584 57.362 55.803 -0.040 0.000 0.845 72 Q CB -0.144 28.585 28.738 -0.015 0.000 0.907 72 Q HN 0.311 nan 8.270 nan 0.000 0.439 73 A N -0.040 122.774 122.820 -0.010 0.000 1.969 73 A HA -0.100 4.205 4.320 -0.026 0.000 0.218 73 A C 2.037 179.599 177.584 -0.038 0.000 1.169 73 A CA 1.203 53.239 52.037 -0.000 0.000 0.635 73 A CB -0.598 18.431 19.000 0.048 0.000 0.810 73 A HN 0.466 nan 8.150 nan 0.000 0.445 74 I N 0.074 120.529 120.570 -0.191 0.000 2.163 74 I HA -0.217 3.937 4.170 -0.026 0.000 0.240 74 I C 2.583 178.617 176.117 -0.138 0.000 1.081 74 I CA 1.587 62.631 61.300 -0.427 0.000 1.353 74 I CB -0.315 37.158 38.000 -0.878 0.000 1.054 74 I HN 0.334 nan 8.210 nan 0.000 0.407 75 V N -1.357 118.490 119.914 -0.111 0.000 2.427 75 V HA -0.223 3.882 4.120 -0.026 0.000 0.248 75 V C 1.916 178.047 176.094 0.062 0.000 1.051 75 V CA 1.930 64.221 62.300 -0.014 0.000 1.048 75 V CB -0.789 31.007 31.823 -0.045 0.000 0.666 75 V HN 0.281 nan 8.190 nan 0.000 0.456 76 D N 0.126 120.550 120.400 0.041 0.000 2.117 76 D HA -0.139 4.485 4.640 -0.026 0.000 0.197 76 D C 1.785 178.134 176.300 0.081 0.000 0.987 76 D CA 1.839 55.864 54.000 0.040 0.000 0.829 76 D CB -0.441 40.367 40.800 0.013 0.000 0.961 76 D HN 0.572 nan 8.370 nan 0.000 0.460 77 F N 0.454 120.395 119.950 -0.015 0.000 2.046 77 F HA -0.283 4.230 4.527 -0.024 0.000 0.297 77 F C 2.211 178.019 175.800 0.013 0.000 1.123 77 F CA 1.417 59.414 58.000 -0.005 0.000 1.199 77 F CB -0.592 38.433 39.000 0.041 0.000 0.972 77 F HN -0.077 nan 8.300 nan 0.000 0.474 78 Y N 0.480 120.843 120.300 0.106 0.000 2.207 78 Y HA -0.287 4.247 4.550 -0.027 0.000 0.287 78 Y C 2.655 178.555 175.900 -0.001 0.000 1.156 78 Y CA 2.015 60.177 58.100 0.104 0.000 1.182 78 Y CB -0.920 37.667 38.460 0.213 0.000 0.979 78 Y HN 0.245 nan 8.280 nan 0.000 0.521 79 Q N 0.946 120.796 119.800 0.085 0.000 1.993 79 Q HA -0.208 4.117 4.340 -0.026 0.000 0.202 79 Q C 2.272 178.215 176.000 -0.093 0.000 0.984 79 Q CA 2.353 58.163 55.803 0.010 0.000 0.837 79 Q CB -0.286 28.458 28.738 0.010 0.000 0.902 79 Q HN 0.575 nan 8.270 nan 0.000 0.423 80 R N -0.706 119.700 120.500 -0.156 0.000 2.193 80 R HA -0.003 4.321 4.340 -0.026 0.000 0.213 80 R C 1.969 178.052 176.300 -0.363 0.000 1.055 80 R CA 0.973 56.948 56.100 -0.208 0.000 0.995 80 R CB -0.197 30.002 30.300 -0.169 0.000 0.893 80 R HN 0.215 nan 8.270 nan 0.000 0.459 81 Q N 0.314 119.747 119.800 -0.612 0.000 2.089 81 Q HA -0.033 4.291 4.340 -0.026 0.000 0.195 81 Q C 0.702 176.116 176.000 -0.978 0.000 0.963 81 Q CA 1.467 56.648 55.803 -1.037 0.000 0.834 81 Q CB 0.184 27.841 28.738 -1.801 0.000 0.906 81 Q HN 0.563 nan 8.270 nan 0.000 0.452 82 Y N -0.868 119.268 120.300 -0.274 0.000 2.626 82 Y HA 0.209 4.743 4.550 -0.026 0.000 0.248 82 Y C 0.215 176.077 175.900 -0.064 0.000 1.147 82 Y CA -0.546 57.462 58.100 -0.154 0.000 1.219 82 Y CB 0.455 38.803 38.460 -0.188 0.000 1.279 82 Y HN 0.088 nan 8.280 nan 0.000 0.541 83 N N 1.064 119.775 118.700 0.018 0.000 2.716 83 N HA -0.172 4.553 4.740 -0.026 0.000 0.250 83 N C -1.436 174.120 175.510 0.077 0.000 1.033 83 N CA 0.465 53.533 53.050 0.031 0.000 0.727 83 N CB -1.114 37.383 38.487 0.016 0.000 0.950 83 N HN 0.098 nan 8.380 nan 0.000 0.541 84 V N 0.924 120.920 119.914 0.136 0.000 2.370 84 V HA 0.345 4.449 4.120 -0.026 0.000 0.283 84 V C 0.599 176.770 176.094 0.127 0.000 1.023 84 V CA -0.548 61.850 62.300 0.162 0.000 0.857 84 V CB 1.722 33.731 31.823 0.309 0.000 0.985 84 V HN 0.235 nan 8.190 nan 0.000 0.443 85 T N 7.509 122.104 114.554 0.067 0.000 2.749 85 T HA 0.628 4.962 4.350 -0.026 0.000 0.295 85 T C -0.273 174.439 174.700 0.019 0.000 0.936 85 T CA -0.021 62.101 62.100 0.037 0.000 1.060 85 T CB 0.221 69.099 68.868 0.016 0.000 0.904 85 T HN 0.347 nan 8.240 nan 0.000 0.500 86 L N 2.780 124.006 121.223 0.006 0.000 2.381 86 L HA 0.500 4.825 4.340 -0.026 0.000 0.268 86 L C 0.097 176.941 176.870 -0.043 0.000 0.997 86 L CA -1.090 53.731 54.840 -0.032 0.000 0.818 86 L CB 1.929 43.951 42.059 -0.063 0.000 1.310 86 L HN 0.525 nan 8.230 nan 0.000 0.416 87 D N 1.989 122.358 120.400 -0.052 0.000 2.277 87 D HA 0.112 4.737 4.640 -0.026 0.000 0.249 87 D C 0.545 176.802 176.300 -0.072 0.000 1.134 87 D CA -0.222 53.746 54.000 -0.053 0.000 0.863 87 D CB 1.631 42.403 40.800 -0.046 0.000 1.143 87 D HN 0.490 nan 8.370 nan 0.000 0.458 88 K N 2.451 122.810 120.400 -0.068 0.000 2.147 88 K HA -0.175 4.130 4.320 -0.026 0.000 0.205 88 K C 1.226 177.775 176.600 -0.085 0.000 1.049 88 K CA 1.126 57.363 56.287 -0.084 0.000 0.936 88 K CB 0.323 32.784 32.500 -0.065 0.000 0.722 88 K HN 0.338 nan 8.250 nan 0.000 0.446 89 E N 0.641 120.801 120.200 -0.066 0.000 2.075 89 E HA -0.073 4.262 4.350 -0.026 0.000 0.190 89 E C 1.423 177.971 176.600 -0.087 0.000 0.969 89 E CA 1.056 57.416 56.400 -0.068 0.000 0.815 89 E CB 0.041 29.715 29.700 -0.044 0.000 0.776 89 E HN 0.159 nan 8.360 nan 0.000 0.457 90 D N 0.105 120.461 120.400 -0.074 0.000 2.249 90 D HA -0.018 4.606 4.640 -0.026 0.000 0.205 90 D C 0.393 176.643 176.300 -0.082 0.000 0.962 90 D CA 0.685 54.642 54.000 -0.072 0.000 0.860 90 D CB 0.229 40.996 40.800 -0.054 0.000 0.955 90 D HN 0.235 nan 8.370 nan 0.000 0.505 91 E N -0.199 119.947 120.200 -0.090 0.000 2.812 91 E HA 0.216 4.550 4.350 -0.026 0.000 0.211 91 E C -0.805 175.724 176.600 -0.119 0.000 0.986 91 E CA -0.036 56.306 56.400 -0.096 0.000 1.119 91 E CB 1.977 31.627 29.700 -0.085 0.000 1.046 91 E HN -0.126 nan 8.360 nan 0.000 0.474 92 V N 1.065 120.901 119.914 -0.131 0.000 2.623 92 V HA 0.295 4.399 4.120 -0.026 0.000 0.304 92 V C -1.043 174.963 176.094 -0.145 0.000 1.054 92 V CA -1.001 61.204 62.300 -0.158 0.000 0.882 92 V CB 1.935 33.627 31.823 -0.218 0.000 1.002 92 V HN 0.255 nan 8.190 nan 0.000 0.424 93 C N 6.970 126.209 119.300 -0.103 0.000 2.381 93 C HA 0.704 5.148 4.460 -0.026 0.000 0.328 93 C C -0.240 174.719 174.990 -0.050 0.000 1.190 93 C CA -0.513 58.459 59.018 -0.076 0.000 1.369 93 C CB -0.115 27.605 27.740 -0.033 0.000 2.029 93 C HN 0.805 nan 8.230 nan 0.000 0.448 94 I N 6.077 126.578 120.570 -0.114 0.000 2.588 94 I HA 0.305 4.460 4.170 -0.026 0.000 0.283 94 I C 0.152 176.209 176.117 -0.101 0.000 1.119 94 I CA 0.762 61.970 61.300 -0.153 0.000 1.419 94 I CB 0.620 38.472 38.000 -0.246 0.000 1.394 94 I HN 0.483 nan 8.210 nan 0.000 0.562 95 L N 6.375 127.572 121.223 -0.044 0.000 2.346 95 L HA 0.373 4.697 4.340 -0.026 0.000 0.274 95 L C -0.935 175.904 176.870 -0.051 0.000 1.007 95 L CA -0.843 53.990 54.840 -0.011 0.000 0.818 95 L CB 1.168 43.281 42.059 0.091 0.000 1.284 95 L HN 0.444 nan 8.230 nan 0.000 0.424 96 Y N 1.321 121.720 120.300 0.165 0.000 2.830 96 Y HA 0.421 4.955 4.550 -0.027 0.000 0.371 96 Y C 1.161 177.151 175.900 0.150 0.000 1.246 96 Y CA -0.086 58.112 58.100 0.163 0.000 1.890 96 Y CB -0.215 38.327 38.460 0.137 0.000 1.995 96 Y HN 0.784 nan 8.280 nan 0.000 0.430 97 G N 0.145 109.080 108.800 0.226 0.000 2.764 97 G HA2 -0.270 3.675 3.960 -0.026 0.000 0.686 97 G HA3 -0.270 3.675 3.960 -0.026 0.000 0.686 97 G C 0.724 175.713 174.900 0.148 0.000 1.258 97 G CA -0.192 45.012 45.100 0.174 0.000 0.846 97 G HN 0.615 nan 8.290 nan 0.000 0.596 98 T N -0.383 114.224 114.554 0.088 0.000 2.915 98 T HA -0.073 4.261 4.350 -0.026 0.000 0.269 98 T C 2.121 176.896 174.700 0.125 0.000 1.071 98 T CA 1.914 64.057 62.100 0.071 0.000 1.132 98 T CB -0.078 68.784 68.868 -0.012 0.000 0.878 98 T HN 0.854 nan 8.240 nan 0.000 0.479 99 K N 1.444 121.930 120.400 0.142 0.000 2.044 99 K HA -0.274 4.030 4.320 -0.026 0.000 0.210 99 K C 2.380 179.087 176.600 0.179 0.000 1.049 99 K CA 2.025 58.422 56.287 0.183 0.000 0.927 99 K CB -0.411 32.191 32.500 0.170 0.000 0.713 99 K HN 0.404 nan 8.250 nan 0.000 0.443 100 N N -0.473 118.335 118.700 0.179 0.000 2.104 100 N HA -0.122 4.603 4.740 -0.026 0.000 0.190 100 N C 1.722 177.351 175.510 0.198 0.000 1.024 100 N CA 1.891 55.058 53.050 0.196 0.000 0.853 100 N CB -0.400 38.231 38.487 0.240 0.000 1.008 100 N HN 0.340 nan 8.380 nan 0.000 0.424 101 G N 0.024 108.936 108.800 0.187 0.000 2.394 101 G HA2 -0.099 3.846 3.960 -0.026 0.000 0.215 101 G HA3 -0.099 3.846 3.960 -0.026 0.000 0.215 101 G C 1.538 176.512 174.900 0.124 0.000 1.165 101 G CA 0.446 45.636 45.100 0.150 0.000 0.784 101 G HN 0.281 nan 8.290 nan 0.000 0.535 102 L N 0.880 122.202 121.223 0.166 0.000 2.042 102 L HA -0.113 4.212 4.340 -0.026 0.000 0.210 102 L C 3.055 180.081 176.870 0.260 0.000 1.076 102 L CA 1.413 56.401 54.840 0.248 0.000 0.749 102 L CB -0.498 41.779 42.059 0.363 0.000 0.893 102 L HN 0.263 nan 8.230 nan 0.000 0.432 103 V N -3.449 116.583 119.914 0.197 0.000 3.041 103 V HA 0.031 4.136 4.120 -0.026 0.000 0.260 103 V C 2.302 178.435 176.094 0.064 0.000 1.105 103 V CA 1.256 63.640 62.300 0.141 0.000 1.125 103 V CB -0.676 31.216 31.823 0.115 0.000 0.730 103 V HN 0.282 nan 8.190 nan 0.000 0.479 104 A N 0.368 123.198 122.820 0.018 0.000 1.970 104 A HA 0.062 4.367 4.320 -0.026 0.000 0.216 104 A C 2.281 179.736 177.584 -0.216 0.000 1.170 104 A CA 1.507 53.425 52.037 -0.198 0.000 0.645 104 A CB -0.583 18.274 19.000 -0.238 0.000 0.816 104 A HN 0.417 nan 8.150 nan 0.000 0.447 105 V N 0.879 120.756 119.914 -0.061 0.000 2.278 105 V HA -0.224 3.880 4.120 -0.026 0.000 0.251 105 V C -0.096 175.965 176.094 -0.054 0.000 1.062 105 V CA 2.779 65.042 62.300 -0.061 0.000 1.038 105 V CB -1.601 30.187 31.823 -0.059 0.000 0.646 105 V HN 0.401 nan 8.190 nan 0.000 0.447 106 P HA -0.101 nan 4.420 nan 0.000 0.217 106 P C 1.848 179.132 177.300 -0.028 0.000 1.150 106 P CA 1.589 64.698 63.100 0.015 0.000 0.832 106 P CB -0.215 31.523 31.700 0.064 0.000 0.787 107 T N -1.284 113.224 114.554 -0.077 0.000 2.759 107 T HA -0.174 4.160 4.350 -0.026 0.000 0.269 107 T C 1.707 176.362 174.700 -0.075 0.000 1.042 107 T CA 1.414 63.463 62.100 -0.086 0.000 1.140 107 T CB -1.163 67.609 68.868 -0.160 0.000 0.864 107 T HN 0.165 nan 8.240 nan 0.000 0.455 108 C N 0.083 119.303 119.300 -0.133 0.000 2.464 108 C HA 0.186 4.630 4.460 -0.026 0.000 0.278 108 C C 2.640 177.619 174.990 -0.019 0.000 1.375 108 C CA -0.020 58.962 59.018 -0.059 0.000 1.761 108 C CB -0.641 27.049 27.740 -0.084 0.000 1.944 108 C HN 0.348 nan 8.230 nan 0.000 0.509 109 V N 0.149 120.045 119.914 -0.030 0.000 3.359 109 V HA 0.293 4.398 4.120 -0.026 0.000 0.245 109 V C 0.517 176.604 176.094 -0.011 0.000 1.247 109 V CA 0.446 62.731 62.300 -0.025 0.000 1.145 109 V CB 0.180 31.973 31.823 -0.050 0.000 0.906 109 V HN 0.509 nan 8.190 nan 0.000 0.464 110 I N -1.872 118.697 120.570 -0.001 0.000 2.947 110 I HA 0.615 4.770 4.170 -0.026 0.000 0.314 110 I C -0.628 175.503 176.117 0.023 0.000 1.028 110 I CA -0.560 60.748 61.300 0.014 0.000 1.077 110 I CB 1.663 39.680 38.000 0.028 0.000 1.274 110 I HN -0.056 nan 8.210 nan 0.000 0.485 111 N N 2.098 120.816 118.700 0.031 0.000 2.404 111 N HA 0.495 5.220 4.740 -0.026 0.000 0.297 111 N C -2.703 172.833 175.510 0.043 0.000 1.163 111 N CA -1.471 51.599 53.050 0.033 0.000 0.864 111 N CB 1.326 39.831 38.487 0.030 0.000 1.247 111 N HN 0.407 nan 8.380 nan 0.000 0.510 112 P HA -0.034 nan 4.420 nan 0.000 0.261 112 P C 0.828 178.163 177.300 0.058 0.000 1.165 112 P CA 1.201 64.326 63.100 0.042 0.000 0.759 112 P CB 0.115 31.836 31.700 0.035 0.000 0.772 113 G N 1.985 110.826 108.800 0.069 0.000 2.199 113 G HA2 -0.215 3.730 3.960 -0.026 0.000 0.254 113 G HA3 -0.215 3.730 3.960 -0.026 0.000 0.254 113 G C -0.019 174.998 174.900 0.195 0.000 0.982 113 G CA -0.206 44.960 45.100 0.111 0.000 0.632 113 G HN 0.503 nan 8.290 nan 0.000 0.529 114 D N 0.201 120.694 120.400 0.155 0.000 2.424 114 D HA 0.443 5.068 4.640 -0.026 0.000 0.244 114 D C 0.416 176.890 176.300 0.289 0.000 1.134 114 D CA 0.081 54.199 54.000 0.197 0.000 0.881 114 D CB 0.257 41.120 40.800 0.105 0.000 1.191 114 D HN 0.152 nan 8.370 nan 0.000 0.445 115 Y N 0.610 120.925 120.300 0.025 0.000 2.319 115 Y HA 0.328 4.863 4.550 -0.026 0.000 0.328 115 Y C 0.482 176.403 175.900 0.035 0.000 1.133 115 Y CA -0.640 57.481 58.100 0.035 0.000 1.265 115 Y CB 0.832 39.317 38.460 0.041 0.000 1.218 115 Y HN -0.028 nan 8.280 nan 0.000 0.508 116 V N 5.451 125.456 119.914 0.152 0.000 2.531 116 V HA 0.329 4.433 4.120 -0.026 0.000 0.301 116 V C -0.354 175.822 176.094 0.137 0.000 1.034 116 V CA -1.101 61.279 62.300 0.134 0.000 0.865 116 V CB 1.778 33.681 31.823 0.133 0.000 0.995 116 V HN 0.540 nan 8.190 nan 0.000 0.424 117 L N 5.543 126.860 121.223 0.157 0.000 2.290 117 L HA 0.441 4.766 4.340 -0.026 0.000 0.284 117 L C -0.876 176.111 176.870 0.196 0.000 1.078 117 L CA -0.358 54.587 54.840 0.176 0.000 0.815 117 L CB 1.074 43.258 42.059 0.209 0.000 1.162 117 L HN 0.363 nan 8.230 nan 0.000 0.435 118 L N 6.373 127.693 121.223 0.162 0.000 2.356 118 L HA 0.520 4.845 4.340 -0.026 0.000 0.277 118 L C -2.219 174.747 176.870 0.161 0.000 0.996 118 L CA -2.203 52.738 54.840 0.168 0.000 0.822 118 L CB 1.481 43.605 42.059 0.108 0.000 1.256 118 L HN 0.263 nan 8.230 nan 0.000 0.413 119 P HA 0.079 nan 4.420 nan 0.000 0.263 119 P C -0.964 176.382 177.300 0.075 0.000 1.195 119 P CA 0.048 63.223 63.100 0.125 0.000 0.762 119 P CB 0.467 32.233 31.700 0.111 0.000 0.799 120 D N 4.446 124.884 120.400 0.064 0.000 2.469 120 D HA 0.323 4.948 4.640 -0.026 0.000 0.251 120 D C -2.759 173.580 176.300 0.064 0.000 1.173 120 D CA -2.755 51.279 54.000 0.057 0.000 0.882 120 D CB 1.090 41.937 40.800 0.079 0.000 1.129 120 D HN 0.068 nan 8.370 nan 0.000 0.549 121 P HA 0.510 nan 4.420 nan 0.000 0.285 121 P C -0.218 176.945 177.300 -0.229 0.000 1.259 121 P CA -0.285 62.731 63.100 -0.140 0.000 0.794 121 P CB 1.791 33.278 31.700 -0.355 0.000 0.940 122 G N 1.213 109.962 108.800 -0.084 0.000 2.749 122 G HA2 0.362 4.307 3.960 -0.026 0.000 0.300 122 G HA3 0.362 4.307 3.960 -0.026 0.000 0.300 122 G C -1.853 173.086 174.900 0.065 0.000 1.352 122 G CA -0.504 44.569 45.100 -0.044 0.000 0.789 122 G HN 0.289 nan 8.290 nan 0.000 0.509 123 Y N 0.940 121.121 120.300 -0.198 0.000 2.397 123 Y HA 0.296 4.830 4.550 -0.026 0.000 0.335 123 Y C 2.258 177.848 175.900 -0.518 0.000 1.213 123 Y CA 0.909 58.794 58.100 -0.360 0.000 1.391 123 Y CB 1.367 39.459 38.460 -0.613 0.000 1.293 123 Y HN 0.610 nan 8.280 nan 0.000 0.557 124 T N -0.735 113.269 114.554 -0.918 0.000 2.904 124 T HA -0.099 4.235 4.350 -0.026 0.000 0.267 124 T C 1.041 175.356 174.700 -0.641 0.000 1.059 124 T CA 1.477 63.139 62.100 -0.730 0.000 1.137 124 T CB -0.050 68.400 68.868 -0.696 0.000 0.879 124 T HN 0.599 nan 8.240 nan 0.000 0.467 125 D N 0.373 120.267 120.400 -0.844 0.000 2.323 125 D HA 0.070 4.695 4.640 -0.026 0.000 0.209 125 D C 1.411 177.612 176.300 -0.165 0.000 0.973 125 D CA 0.389 54.150 54.000 -0.398 0.000 0.874 125 D CB -0.292 40.364 40.800 -0.241 0.000 0.930 125 D HN 0.424 nan 8.370 nan 0.000 0.521 126 Y N 0.961 121.134 120.300 -0.211 0.000 2.224 126 Y HA -0.050 4.484 4.550 -0.026 0.000 0.289 126 Y C 2.370 178.103 175.900 -0.278 0.000 1.146 126 Y CA -0.112 57.764 58.100 -0.374 0.000 1.182 126 Y CB -0.998 37.027 38.460 -0.725 0.000 0.983 126 Y HN 0.007 nan 8.280 nan 0.000 0.524 127 L N -0.325 120.855 121.223 -0.071 0.000 2.043 127 L HA -0.286 4.039 4.340 -0.026 0.000 0.212 127 L C 2.468 179.314 176.870 -0.040 0.000 1.075 127 L CA 1.664 56.467 54.840 -0.062 0.000 0.752 127 L CB -0.624 41.386 42.059 -0.081 0.000 0.891 127 L HN 0.300 nan 8.230 nan 0.000 0.432 128 A N -0.124 122.673 122.820 -0.038 0.000 1.883 128 A HA -0.195 4.109 4.320 -0.026 0.000 0.217 128 A C 2.305 179.893 177.584 0.007 0.000 1.186 128 A CA 1.825 53.854 52.037 -0.014 0.000 0.624 128 A CB -1.403 17.590 19.000 -0.011 0.000 0.822 128 A HN 0.536 nan 8.150 nan 0.000 0.444 129 G N -0.441 108.370 108.800 0.019 0.000 2.459 129 G HA2 -0.184 3.761 3.960 -0.026 0.000 0.217 129 G HA3 -0.184 3.761 3.960 -0.026 0.000 0.217 129 G C 1.538 176.457 174.900 0.031 0.000 1.183 129 G CA 1.508 46.631 45.100 0.038 0.000 0.776 129 G HN 0.370 nan 8.290 nan 0.000 0.552 130 V N 1.094 121.021 119.914 0.022 0.000 2.287 130 V HA -0.178 3.926 4.120 -0.026 0.000 0.248 130 V C 2.925 179.027 176.094 0.013 0.000 1.053 130 V CA 1.703 64.019 62.300 0.026 0.000 1.027 130 V CB -0.559 31.272 31.823 0.014 0.000 0.646 130 V HN 0.348 nan 8.190 nan 0.000 0.447 131 L N -0.891 120.333 121.223 0.003 0.000 2.141 131 L HA -0.136 4.188 4.340 -0.026 0.000 0.209 131 L C 2.360 179.236 176.870 0.010 0.000 1.094 131 L CA 1.252 56.092 54.840 0.001 0.000 0.763 131 L CB -0.464 41.591 42.059 -0.006 0.000 0.908 131 L HN 0.307 nan 8.230 nan 0.000 0.437 132 L N -0.301 120.932 121.223 0.016 0.000 2.275 132 L HA -0.113 4.211 4.340 -0.026 0.000 0.215 132 L C 2.174 179.060 176.870 0.027 0.000 1.119 132 L CA 0.719 55.574 54.840 0.025 0.000 0.790 132 L CB -0.356 41.724 42.059 0.034 0.000 0.919 132 L HN 0.217 nan 8.230 nan 0.000 0.443 133 A N -1.870 120.963 122.820 0.022 0.000 2.423 133 A HA 0.052 4.356 4.320 -0.026 0.000 0.246 133 A C 0.482 178.080 177.584 0.024 0.000 1.278 133 A CA -0.148 51.903 52.037 0.023 0.000 0.903 133 A CB -0.043 18.968 19.000 0.018 0.000 0.997 133 A HN 0.430 nan 8.150 nan 0.000 0.510 134 D N -0.637 119.775 120.400 0.020 0.000 2.911 134 D HA -0.157 4.468 4.640 -0.026 0.000 0.227 134 D C 0.730 177.041 176.300 0.019 0.000 1.164 134 D CA 1.229 55.239 54.000 0.018 0.000 0.782 134 D CB -1.317 39.496 40.800 0.022 0.000 1.094 134 D HN 0.626 nan 8.370 nan 0.000 0.425 135 G N 0.055 108.866 108.800 0.018 0.000 2.580 135 G HA2 0.408 4.353 3.960 -0.026 0.000 0.278 135 G HA3 0.408 4.353 3.960 -0.026 0.000 0.278 135 G C 0.098 174.984 174.900 -0.022 0.000 1.212 135 G CA -0.532 44.581 45.100 0.021 0.000 0.939 135 G HN -0.001 nan 8.290 nan 0.000 0.513 136 K N 1.789 122.149 120.400 -0.066 0.000 2.404 136 K HA 0.278 4.582 4.320 -0.026 0.000 0.257 136 K C -2.686 173.790 176.600 -0.207 0.000 1.026 136 K CA -1.497 54.666 56.287 -0.206 0.000 0.951 136 K CB 2.221 34.457 32.500 -0.440 0.000 1.203 136 K HN 0.211 nan 8.250 nan 0.000 0.446 137 P HA 0.044 nan 4.420 nan 0.000 0.276 137 P C -0.573 176.678 177.300 -0.081 0.000 1.235 137 P CA -0.448 62.614 63.100 -0.064 0.000 0.772 137 P CB 0.854 32.531 31.700 -0.039 0.000 0.871 138 V N 1.602 121.503 119.914 -0.023 0.000 2.709 138 V HA 0.638 4.742 4.120 -0.026 0.000 0.308 138 V C -2.773 173.363 176.094 0.070 0.000 1.062 138 V CA -3.254 59.055 62.300 0.014 0.000 0.901 138 V CB 1.915 33.768 31.823 0.051 0.000 1.003 138 V HN 0.239 nan 8.190 nan 0.000 0.425 139 P HA 0.327 nan 4.420 nan 0.000 0.276 139 P C -0.727 176.638 177.300 0.108 0.000 1.230 139 P CA -0.216 62.933 63.100 0.082 0.000 0.776 139 P CB 0.866 32.607 31.700 0.069 0.000 0.888 140 L N 3.777 125.070 121.223 0.118 0.000 2.282 140 L HA 0.336 4.661 4.340 -0.026 0.000 0.287 140 L C -0.107 176.814 176.870 0.084 0.000 1.075 140 L CA -0.390 54.519 54.840 0.114 0.000 0.839 140 L CB -0.755 41.387 42.059 0.138 0.000 1.219 140 L HN 0.188 nan 8.230 nan 0.000 0.434 141 N N 4.638 123.382 118.700 0.073 0.000 2.406 141 N HA 0.291 5.016 4.740 -0.026 0.000 0.265 141 N C -1.157 174.395 175.510 0.071 0.000 1.203 141 N CA 0.129 53.226 53.050 0.077 0.000 0.945 141 N CB 0.212 38.740 38.487 0.069 0.000 1.165 141 N HN 0.573 nan 8.380 nan 0.000 0.485 142 L N 2.190 123.492 121.223 0.132 0.000 2.317 142 L HA 0.497 4.822 4.340 -0.026 0.000 0.281 142 L C 0.174 177.179 176.870 0.225 0.000 1.024 142 L CA -0.729 54.227 54.840 0.193 0.000 0.810 142 L CB 1.657 43.897 42.059 0.302 0.000 1.240 142 L HN 0.393 nan 8.230 nan 0.000 0.427 143 E N 3.540 123.717 120.200 -0.039 0.000 2.227 143 E HA 0.433 4.767 4.350 -0.026 0.000 0.268 143 E C -2.475 173.638 176.600 -0.812 0.000 0.907 143 E CA -1.935 54.307 56.400 -0.264 0.000 0.786 143 E CB 2.361 31.993 29.700 -0.114 0.000 1.191 143 E HN 0.317 nan 8.360 nan 0.000 0.411 144 P HA 0.111 nan 4.420 nan 0.000 0.274 144 P C -2.159 174.905 177.300 -0.392 0.000 1.246 144 P CA -1.131 61.452 63.100 -0.862 0.000 0.795 144 P CB 0.312 31.827 31.700 -0.309 0.000 1.006 145 P HA 0.025 nan 4.420 nan 0.000 0.240 145 P C 0.882 177.916 177.300 -0.444 0.000 1.190 145 P CA 1.307 64.153 63.100 -0.423 0.000 0.781 145 P CB 0.024 31.398 31.700 -0.543 0.000 0.931 146 H N -2.882 116.107 119.070 -0.135 0.000 2.750 146 H HA 0.206 4.746 4.556 -0.026 0.000 0.263 146 H C 0.049 175.436 175.328 0.099 0.000 0.964 146 H CA -0.080 55.972 56.048 0.008 0.000 1.205 146 H CB -0.160 29.593 29.762 -0.016 0.000 1.454 146 H HN 0.052 nan 8.280 nan 0.000 0.503 147 Y N 0.609 120.970 120.300 0.102 0.000 3.108 147 Y HA -0.228 4.307 4.550 -0.025 0.000 0.208 147 Y C -0.025 175.952 175.900 0.128 0.000 1.245 147 Y CA -0.132 58.012 58.100 0.074 0.000 1.171 147 Y CB -2.101 36.370 38.460 0.019 0.000 1.331 147 Y HN 0.127 nan 8.280 nan 0.000 0.534 148 L N 1.091 122.390 121.223 0.125 0.000 2.344 148 L HA 0.554 4.878 4.340 -0.026 0.000 0.272 148 L C -1.853 174.960 176.870 -0.096 0.000 1.035 148 L CA -2.193 52.649 54.840 0.004 0.000 0.807 148 L CB 1.240 43.231 42.059 -0.112 0.000 1.237 148 L HN -0.152 nan 8.230 nan 0.000 0.442 149 P HA 0.072 nan 4.420 nan 0.000 0.271 149 P C -1.202 175.723 177.300 -0.624 0.000 1.218 149 P CA -0.163 62.594 63.100 -0.571 0.000 0.780 149 P CB 0.549 31.544 31.700 -1.176 0.000 0.901 150 D N 1.598 121.691 120.400 -0.512 0.000 2.438 150 D HA 0.146 4.770 4.640 -0.026 0.000 0.257 150 D C 0.161 176.337 176.300 -0.207 0.000 1.148 150 D CA -0.497 53.315 54.000 -0.313 0.000 0.902 150 D CB 0.056 40.778 40.800 -0.130 0.000 1.062 150 D HN 0.288 nan 8.370 nan 0.000 0.518 151 W N 1.927 123.262 121.300 0.058 0.000 2.392 151 W HA -0.147 4.497 4.660 -0.026 0.000 0.279 151 W C 2.470 179.010 176.519 0.035 0.000 1.225 151 W CA 0.752 58.132 57.345 0.059 0.000 1.233 151 W CB -0.139 29.321 29.460 0.001 0.000 1.122 151 W HN 0.429 nan 8.180 nan 0.000 0.561 152 S N 0.379 116.194 115.700 0.191 0.000 2.481 152 S HA -0.076 4.379 4.470 -0.026 0.000 0.231 152 S C 1.470 176.125 174.600 0.092 0.000 0.996 152 S CA 0.886 59.157 58.200 0.117 0.000 0.942 152 S CB -0.248 62.996 63.200 0.074 0.000 0.768 152 S HN 0.320 nan 8.310 nan 0.000 0.520 153 K N 0.709 121.158 120.400 0.081 0.000 2.379 153 K HA 0.265 4.569 4.320 -0.026 0.000 0.194 153 K C -0.294 176.361 176.600 0.093 0.000 1.031 153 K CA -0.052 56.274 56.287 0.065 0.000 1.037 153 K CB 0.459 32.978 32.500 0.033 0.000 0.824 153 K HN 0.233 nan 8.250 nan 0.000 0.516 154 V N 2.861 122.860 119.914 0.142 0.000 2.572 154 V HA -0.049 4.056 4.120 -0.026 0.000 0.291 154 V C 0.167 176.352 176.094 0.150 0.000 1.039 154 V CA -0.543 61.863 62.300 0.177 0.000 1.055 154 V CB 0.583 32.579 31.823 0.289 0.000 0.969 154 V HN 0.213 nan 8.190 nan 0.000 0.482 155 D N 3.873 124.351 120.400 0.131 0.000 2.531 155 D HA -0.041 4.584 4.640 -0.026 0.000 0.239 155 D C 1.512 177.874 176.300 0.104 0.000 1.144 155 D CA 0.929 54.992 54.000 0.106 0.000 0.869 155 D CB 1.087 41.949 40.800 0.102 0.000 1.160 155 D HN 0.722 nan 8.370 nan 0.000 0.484 156 S N 3.104 118.852 115.700 0.079 0.000 2.387 156 S HA -0.316 4.139 4.470 -0.026 0.000 0.230 156 S C 1.594 176.223 174.600 0.049 0.000 1.035 156 S CA 1.151 59.390 58.200 0.065 0.000 1.014 156 S CB -0.358 62.868 63.200 0.044 0.000 0.836 156 S HN 0.701 nan 8.310 nan 0.000 0.466 157 Q N 0.259 120.083 119.800 0.040 0.000 2.119 157 Q HA -0.003 4.322 4.340 -0.026 0.000 0.201 157 Q C 2.195 178.181 176.000 -0.024 0.000 0.972 157 Q CA 1.175 56.982 55.803 0.007 0.000 0.847 157 Q CB -0.330 28.416 28.738 0.014 0.000 0.903 157 Q HN 0.525 nan 8.270 nan 0.000 0.433 158 I N 0.856 121.452 120.570 0.044 0.000 2.202 158 I HA -0.231 3.924 4.170 -0.026 0.000 0.242 158 I C 2.354 178.513 176.117 0.070 0.000 1.091 158 I CA 1.256 62.601 61.300 0.075 0.000 1.368 158 I CB -1.085 37.042 38.000 0.212 0.000 1.058 158 I HN 0.200 nan 8.210 nan 0.000 0.410 159 I N 1.080 121.727 120.570 0.129 0.000 2.151 159 I HA -0.326 3.829 4.170 -0.026 0.000 0.243 159 I C 2.104 178.287 176.117 0.110 0.000 1.080 159 I CA 1.589 63.000 61.300 0.186 0.000 1.339 159 I CB -0.551 37.578 38.000 0.215 0.000 1.039 159 I HN 0.164 nan 8.210 nan 0.000 0.409 160 D N 0.877 121.300 120.400 0.038 0.000 2.178 160 D HA -0.154 4.471 4.640 -0.026 0.000 0.201 160 D C 2.039 178.303 176.300 -0.061 0.000 0.980 160 D CA 1.253 55.250 54.000 -0.005 0.000 0.842 160 D CB -0.104 40.682 40.800 -0.024 0.000 0.948 160 D HN 0.321 nan 8.370 nan 0.000 0.472 161 K N -0.520 119.788 120.400 -0.155 0.000 2.393 161 K HA 0.103 4.407 4.320 -0.026 0.000 0.193 161 K C 0.163 176.671 176.600 -0.153 0.000 1.026 161 K CA 0.173 56.291 56.287 -0.281 0.000 1.064 161 K CB 0.564 32.617 32.500 -0.746 0.000 0.833 161 K HN -0.019 nan 8.250 nan 0.000 0.521 162 T N 1.918 116.451 114.554 -0.036 0.000 2.814 162 T HA 0.121 4.455 4.350 -0.026 0.000 0.297 162 T C 0.849 175.541 174.700 -0.014 0.000 0.956 162 T CA -0.071 62.055 62.100 0.044 0.000 1.123 162 T CB 1.058 69.960 68.868 0.058 0.000 0.902 162 T HN -0.034 nan 8.240 nan 0.000 0.528 163 K N 1.732 122.135 120.400 0.006 0.000 2.367 163 K HA 0.307 4.612 4.320 -0.026 0.000 0.195 163 K C -0.126 176.431 176.600 -0.071 0.000 1.060 163 K CA -0.058 56.212 56.287 -0.029 0.000 1.022 163 K CB 0.447 32.950 32.500 0.005 0.000 0.894 163 K HN 0.354 nan 8.250 nan 0.000 0.540 164 L N 0.611 121.798 121.223 -0.060 0.000 2.472 164 L HA 0.515 4.839 4.340 -0.026 0.000 0.260 164 L C -1.773 175.054 176.870 -0.073 0.000 0.963 164 L CA -0.603 54.179 54.840 -0.096 0.000 0.829 164 L CB 1.968 43.998 42.059 -0.048 0.000 1.348 164 L HN -0.062 nan 8.230 nan 0.000 0.408 165 I N 4.006 124.490 120.570 -0.144 0.000 2.499 165 I HA 0.326 4.481 4.170 -0.026 0.000 0.288 165 I C -1.348 174.729 176.117 -0.067 0.000 1.048 165 I CA -0.629 60.648 61.300 -0.038 0.000 1.062 165 I CB 1.831 39.770 38.000 -0.102 0.000 1.238 165 I HN 0.461 nan 8.210 nan 0.000 0.426 166 Y N 6.150 126.413 120.300 -0.061 0.000 2.308 166 Y HA 0.596 5.131 4.550 -0.026 0.000 0.329 166 Y C -0.041 175.881 175.900 0.036 0.000 1.111 166 Y CA -0.241 57.770 58.100 -0.147 0.000 1.179 166 Y CB 1.140 39.311 38.460 -0.482 0.000 1.201 166 Y HN 0.298 nan 8.280 nan 0.000 0.483 167 L N 2.272 123.630 121.223 0.224 0.000 2.354 167 L HA 0.716 5.041 4.340 -0.026 0.000 0.264 167 L C -0.808 176.263 176.870 0.336 0.000 1.008 167 L CA -0.761 54.293 54.840 0.357 0.000 0.819 167 L CB 2.575 44.969 42.059 0.559 0.000 1.339 167 L HN 0.534 nan 8.230 nan 0.000 0.420 168 T N 0.723 115.324 114.554 0.078 0.000 3.187 168 T HA 0.494 4.829 4.350 -0.026 0.000 0.328 168 T C -1.348 173.116 174.700 -0.394 0.000 0.951 168 T CA -0.536 61.540 62.100 -0.040 0.000 1.049 168 T CB 0.341 69.204 68.868 -0.008 0.000 1.015 168 T HN 0.243 nan 8.240 nan 0.000 0.461 169 Y N 2.080 122.710 120.300 0.550 0.000 2.331 169 Y HA 0.423 4.957 4.550 -0.026 0.000 0.326 169 Y C -2.707 173.493 175.900 0.501 0.000 1.020 169 Y CA -2.569 55.781 58.100 0.418 0.000 1.136 169 Y CB 1.969 40.606 38.460 0.296 0.000 1.157 169 Y HN 0.371 nan 8.280 nan 0.000 0.444 170 P HA -0.059 nan 4.420 nan 0.000 0.268 170 P C -0.349 176.980 177.300 0.047 0.000 1.204 170 P CA 0.055 63.275 63.100 0.200 0.000 0.768 170 P CB 0.578 32.312 31.700 0.057 0.000 0.842 171 N N 3.031 121.670 118.700 -0.103 0.000 2.520 171 N HA 0.019 4.744 4.740 -0.026 0.000 0.273 171 N C -0.377 174.962 175.510 -0.285 0.000 1.155 171 N CA -0.256 52.627 53.050 -0.277 0.000 0.967 171 N CB 0.170 38.412 38.487 -0.409 0.000 1.092 171 N HN 0.287 nan 8.380 nan 0.000 0.457 172 N N 3.987 122.538 118.700 -0.248 0.000 2.469 172 N HA 0.281 5.005 4.740 -0.026 0.000 0.253 172 N C -2.168 173.052 175.510 -0.483 0.000 0.970 172 N CA -2.137 50.716 53.050 -0.329 0.000 0.940 172 N CB 1.590 40.039 38.487 -0.062 0.000 1.128 172 N HN 0.437 nan 8.380 nan 0.000 0.503 173 P HA 0.126 nan 4.420 nan 0.000 0.275 173 P C 0.754 177.388 177.300 -1.110 0.000 1.310 173 P CA 0.299 62.638 63.100 -1.269 0.000 0.904 173 P CB 0.316 30.863 31.700 -1.921 0.000 1.381 174 T N -4.573 109.268 114.554 -1.187 0.000 3.067 174 T HA 0.228 4.562 4.350 -0.026 0.000 0.261 174 T C 1.637 176.087 174.700 -0.417 0.000 1.110 174 T CA 1.015 62.421 62.100 -1.157 0.000 1.113 174 T CB -1.185 66.776 68.868 -1.512 0.000 0.917 174 T HN 0.167 nan 8.240 nan 0.000 0.499 175 G N 1.063 109.681 108.800 -0.305 0.000 2.162 175 G HA2 -0.269 3.675 3.960 -0.026 0.000 0.260 175 G HA3 -0.269 3.675 3.960 -0.026 0.000 0.260 175 G C 0.199 175.080 174.900 -0.031 0.000 0.976 175 G CA 0.222 45.245 45.100 -0.129 0.000 0.655 175 G HN 0.772 nan 8.290 nan 0.000 0.533 176 S N 0.760 116.464 115.700 0.007 0.000 2.572 176 S HA 0.560 5.015 4.470 -0.026 0.000 0.279 176 S C 0.750 175.522 174.600 0.287 0.000 1.341 176 S CA 0.537 58.849 58.200 0.188 0.000 1.043 176 S CB 1.302 64.685 63.200 0.305 0.000 0.887 176 S HN 1.146 nan 8.310 nan 0.000 0.516 177 T N -0.795 113.900 114.554 0.236 0.000 2.942 177 T HA 0.842 5.177 4.350 -0.026 0.000 0.289 177 T C -0.262 174.396 174.700 -0.069 0.000 1.044 177 T CA -0.958 61.253 62.100 0.184 0.000 1.023 177 T CB 1.639 70.564 68.868 0.094 0.000 1.123 177 T HN 0.678 nan 8.240 nan 0.000 0.512 178 A N 1.106 123.791 122.820 -0.224 0.000 2.288 178 A HA 0.930 5.235 4.320 -0.026 0.000 0.328 178 A C 0.475 177.828 177.584 -0.385 0.000 1.123 178 A CA -0.654 51.005 52.037 -0.630 0.000 0.861 178 A CB 1.030 19.293 19.000 -1.229 0.000 1.272 178 A HN 1.337 nan 8.150 nan 0.000 0.490 179 T N -2.288 112.004 114.554 -0.436 0.000 2.926 179 T HA 0.409 4.744 4.350 -0.026 0.000 0.289 179 T C 0.883 175.458 174.700 -0.208 0.000 1.054 179 T CA -0.238 61.726 62.100 -0.227 0.000 1.015 179 T CB 1.450 70.229 68.868 -0.149 0.000 1.167 179 T HN 0.704 nan 8.240 nan 0.000 0.526 180 K N 0.270 120.650 120.400 -0.034 0.000 2.089 180 K HA -0.234 4.071 4.320 -0.026 0.000 0.210 180 K C 1.712 178.326 176.600 0.024 0.000 1.048 180 K CA 2.147 58.468 56.287 0.057 0.000 0.926 180 K CB -0.220 32.313 32.500 0.055 0.000 0.714 180 K HN 0.664 nan 8.250 nan 0.000 0.448 181 E N 0.069 120.248 120.200 -0.035 0.000 2.106 181 E HA -0.142 4.193 4.350 -0.026 0.000 0.192 181 E C 1.830 178.402 176.600 -0.048 0.000 0.984 181 E CA 1.171 57.552 56.400 -0.031 0.000 0.806 181 E CB -0.147 29.528 29.700 -0.042 0.000 0.750 181 E HN 0.357 nan 8.360 nan 0.000 0.458 182 V N -0.623 119.198 119.914 -0.155 0.000 2.548 182 V HA -0.174 3.931 4.120 -0.026 0.000 0.249 182 V C 1.653 177.702 176.094 -0.075 0.000 1.055 182 V CA 1.333 63.525 62.300 -0.179 0.000 1.065 182 V CB -0.434 31.176 31.823 -0.354 0.000 0.681 182 V HN 0.070 nan 8.190 nan 0.000 0.462 183 F N 1.530 121.451 119.950 -0.050 0.000 2.163 183 F HA 0.043 4.554 4.527 -0.026 0.000 0.297 183 F C 2.257 178.048 175.800 -0.015 0.000 1.094 183 F CA 1.458 59.432 58.000 -0.043 0.000 1.290 183 F CB -1.040 37.892 39.000 -0.112 0.000 1.017 183 F HN 0.235 nan 8.300 nan 0.000 0.483 184 D N 0.132 120.624 120.400 0.154 0.000 2.133 184 D HA -0.221 4.404 4.640 -0.026 0.000 0.195 184 D C 2.194 178.528 176.300 0.057 0.000 0.997 184 D CA 1.442 55.488 54.000 0.077 0.000 0.840 184 D CB -0.434 40.391 40.800 0.042 0.000 0.947 184 D HN 0.384 nan 8.370 nan 0.000 0.452 185 E N 0.089 120.339 120.200 0.082 0.000 2.072 185 E HA -0.123 4.211 4.350 -0.026 0.000 0.191 185 E C 1.982 178.597 176.600 0.025 0.000 0.985 185 E CA 0.878 57.328 56.400 0.083 0.000 0.801 185 E CB 0.053 29.853 29.700 0.167 0.000 0.750 185 E HN 0.185 nan 8.360 nan 0.000 0.452 186 A N 1.063 123.970 122.820 0.145 0.000 1.873 186 A HA -0.154 4.150 4.320 -0.026 0.000 0.215 186 A C 2.134 179.680 177.584 -0.062 0.000 1.186 186 A CA 1.221 53.276 52.037 0.029 0.000 0.616 186 A CB -0.616 18.612 19.000 0.379 0.000 0.823 186 A HN 0.279 nan 8.150 nan 0.000 0.442 187 I N -0.087 120.496 120.570 0.022 0.000 2.163 187 I HA -0.301 3.854 4.170 -0.026 0.000 0.243 187 I C 2.950 179.023 176.117 -0.073 0.000 1.085 187 I CA 1.198 62.493 61.300 -0.007 0.000 1.347 187 I CB -0.330 37.670 38.000 0.001 0.000 1.044 187 I HN 0.351 nan 8.210 nan 0.000 0.408 188 A N 0.473 123.235 122.820 -0.097 0.000 1.972 188 A HA -0.255 4.049 4.320 -0.026 0.000 0.219 188 A C 2.262 179.701 177.584 -0.242 0.000 1.169 188 A CA 1.933 53.893 52.037 -0.128 0.000 0.635 188 A CB -0.435 18.510 19.000 -0.092 0.000 0.810 188 A HN 0.282 nan 8.150 nan 0.000 0.446 189 K N -1.212 118.930 120.400 -0.430 0.000 2.097 189 K HA -0.035 4.270 4.320 -0.026 0.000 0.205 189 K C 0.640 176.700 176.600 -0.900 0.000 1.050 189 K CA 1.570 57.382 56.287 -0.792 0.000 0.938 189 K CB -0.307 31.389 32.500 -1.340 0.000 0.718 189 K HN 0.425 nan 8.250 nan 0.000 0.442 190 F N 0.266 120.062 119.950 -0.257 0.000 2.682 190 F HA 0.322 4.834 4.527 -0.025 0.000 0.308 190 F C 0.185 175.904 175.800 -0.134 0.000 1.093 190 F CA -0.580 57.300 58.000 -0.201 0.000 1.244 190 F CB 0.107 38.964 39.000 -0.238 0.000 1.052 190 F HN -0.198 nan 8.300 nan 0.000 0.573 191 K N 0.701 121.094 120.400 -0.013 0.000 2.412 191 K HA 0.376 4.680 4.320 -0.026 0.000 0.281 191 K C 1.283 177.870 176.600 -0.022 0.000 1.027 191 K CA 0.982 57.259 56.287 -0.016 0.000 0.989 191 K CB 0.327 32.806 32.500 -0.035 0.000 0.935 191 K HN 0.360 nan 8.250 nan 0.000 0.475 192 G N 2.389 111.182 108.800 -0.012 0.000 2.162 192 G HA2 -0.291 3.654 3.960 -0.026 0.000 0.260 192 G HA3 -0.291 3.654 3.960 -0.026 0.000 0.260 192 G C 0.128 175.026 174.900 -0.004 0.000 0.976 192 G CA 0.725 45.817 45.100 -0.014 0.000 0.655 192 G HN 0.881 nan 8.290 nan 0.000 0.533 193 T N -2.372 112.192 114.554 0.016 0.000 2.937 193 T HA 0.566 4.901 4.350 -0.026 0.000 0.283 193 T C 0.672 175.384 174.700 0.020 0.000 1.012 193 T CA 0.336 62.456 62.100 0.032 0.000 0.997 193 T CB 1.673 70.596 68.868 0.092 0.000 1.136 193 T HN 0.149 nan 8.240 nan 0.000 0.551 194 D N -0.607 119.800 120.400 0.012 0.000 2.336 194 D HA 0.125 4.750 4.640 -0.026 0.000 0.228 194 D C 0.007 176.289 176.300 -0.029 0.000 1.120 194 D CA -0.290 53.705 54.000 -0.009 0.000 0.839 194 D CB -0.765 40.029 40.800 -0.010 0.000 0.932 194 D HN 0.471 nan 8.370 nan 0.000 0.509 195 T N 0.637 115.172 114.554 -0.031 0.000 2.780 195 T HA 0.380 4.715 4.350 -0.026 0.000 0.294 195 T C 0.168 174.771 174.700 -0.163 0.000 0.949 195 T CA -0.572 61.446 62.100 -0.137 0.000 1.074 195 T CB 1.187 69.884 68.868 -0.284 0.000 0.910 195 T HN -0.026 nan 8.240 nan 0.000 0.501 196 K N 2.367 122.660 120.400 -0.178 0.000 2.185 196 K HA 0.732 5.037 4.320 -0.026 0.000 0.240 196 K C -0.556 175.909 176.600 -0.226 0.000 0.983 196 K CA -0.686 55.500 56.287 -0.168 0.000 0.873 196 K CB 1.633 34.054 32.500 -0.132 0.000 1.118 196 K HN 0.461 nan 8.250 nan 0.000 0.441 197 I N 1.068 121.521 120.570 -0.195 0.000 2.474 197 I HA 0.332 4.487 4.170 -0.026 0.000 0.294 197 I C -1.004 174.979 176.117 -0.224 0.000 1.005 197 I CA -1.275 59.908 61.300 -0.195 0.000 1.113 197 I CB 2.040 39.974 38.000 -0.109 0.000 1.289 197 I HN 0.152 nan 8.210 nan 0.000 0.436 198 V N 4.720 124.435 119.914 -0.331 0.000 2.357 198 V HA 0.246 4.350 4.120 -0.026 0.000 0.284 198 V C -0.637 175.335 176.094 -0.204 0.000 1.018 198 V CA -0.633 61.443 62.300 -0.374 0.000 0.841 198 V CB 1.173 32.533 31.823 -0.773 0.000 0.991 198 V HN 0.593 nan 8.190 nan 0.000 0.437 199 H N 3.432 122.390 119.070 -0.186 0.000 2.519 199 H HA 0.426 4.966 4.556 -0.025 0.000 0.316 199 H C -0.562 174.754 175.328 -0.019 0.000 1.065 199 H CA -0.626 55.371 56.048 -0.084 0.000 1.264 199 H CB 1.125 30.787 29.762 -0.166 0.000 1.413 199 H HN 0.640 nan 8.280 nan 0.000 0.465 200 D N 4.702 124.889 120.400 -0.355 0.000 2.411 200 D HA 0.000 4.625 4.640 -0.026 0.000 0.225 200 D C -0.520 175.595 176.300 -0.309 0.000 1.156 200 D CA -0.296 53.574 54.000 -0.216 0.000 0.874 200 D CB -0.217 40.606 40.800 0.038 0.000 1.034 200 D HN 0.434 nan 8.370 nan 0.000 0.502 201 F N 3.261 122.961 119.950 -0.416 0.000 2.730 201 F HA 0.363 4.875 4.527 -0.025 0.000 0.295 201 F C 1.647 177.271 175.800 -0.293 0.000 1.143 201 F CA -0.929 56.904 58.000 -0.278 0.000 1.367 201 F CB -0.492 38.484 39.000 -0.041 0.000 0.970 201 F HN 0.486 nan 8.300 nan 0.000 0.514 202 A N -0.410 122.234 122.820 -0.292 0.000 1.997 202 A HA -0.251 4.054 4.320 -0.026 0.000 0.221 202 A C 1.260 178.410 177.584 -0.725 0.000 1.172 202 A CA 1.743 53.432 52.037 -0.580 0.000 0.645 202 A CB -1.079 17.526 19.000 -0.659 0.000 0.813 202 A HN 0.502 nan 8.150 nan 0.000 0.454 203 Y N -0.524 119.634 120.300 -0.237 0.000 2.658 203 Y HA 0.296 4.831 4.550 -0.025 0.000 0.276 203 Y C 2.123 177.934 175.900 -0.147 0.000 1.167 203 Y CA -0.248 57.773 58.100 -0.132 0.000 1.230 203 Y CB -0.145 38.212 38.460 -0.172 0.000 1.144 203 Y HN 0.303 nan 8.280 nan 0.000 0.529 204 G N 0.664 109.195 108.800 -0.449 0.000 2.503 204 G HA2 -0.370 3.575 3.960 -0.026 0.000 0.221 204 G HA3 -0.370 3.575 3.960 -0.026 0.000 0.221 204 G C 1.835 176.570 174.900 -0.275 0.000 1.131 204 G CA 1.172 45.761 45.100 -0.851 0.000 0.756 204 G HN 0.487 nan 8.290 nan 0.000 0.572 205 A N -0.215 122.473 122.820 -0.220 0.000 2.066 205 A HA 0.351 4.655 4.320 -0.026 0.000 0.218 205 A C 0.640 177.927 177.584 -0.494 0.000 1.157 205 A CA 0.190 52.005 52.037 -0.371 0.000 0.670 205 A CB -0.182 18.427 19.000 -0.651 0.000 0.804 205 A HN 0.261 nan 8.150 nan 0.000 0.453 206 F N 0.393 120.241 119.950 -0.170 0.000 2.329 206 F HA 0.534 5.045 4.527 -0.027 0.000 0.362 206 F C 0.804 176.319 175.800 -0.475 0.000 1.113 206 F CA -0.268 57.569 58.000 -0.273 0.000 1.212 206 F CB 1.078 39.893 39.000 -0.309 0.000 1.509 206 F HN 0.076 nan 8.300 nan 0.000 0.546 207 G N 1.897 110.551 108.800 -0.243 0.000 2.730 207 G HA2 0.423 4.367 3.960 -0.026 0.000 0.291 207 G HA3 0.423 4.367 3.960 -0.026 0.000 0.291 207 G C -0.094 174.772 174.900 -0.058 0.000 1.456 207 G CA -0.333 44.642 45.100 -0.208 0.000 0.996 207 G HN 0.566 nan 8.290 nan 0.000 0.528 208 F N 1.016 121.022 119.950 0.092 0.000 2.220 208 F HA 0.108 4.619 4.527 -0.027 0.000 0.290 208 F C 1.977 177.829 175.800 0.087 0.000 1.080 208 F CA 0.419 58.472 58.000 0.087 0.000 1.318 208 F CB 0.591 39.642 39.000 0.086 0.000 1.063 208 F HN 0.431 nan 8.300 nan 0.000 0.498 209 D N -0.279 120.280 120.400 0.266 0.000 2.398 209 D HA 0.359 4.984 4.640 -0.026 0.000 0.210 209 D C -0.524 175.852 176.300 0.126 0.000 1.094 209 D CA 0.246 54.359 54.000 0.188 0.000 0.839 209 D CB 0.544 41.463 40.800 0.198 0.000 0.963 209 D HN 0.140 nan 8.370 nan 0.000 0.506 210 A N 0.080 122.967 122.820 0.111 0.000 2.583 210 A HA 0.344 4.649 4.320 -0.026 0.000 0.298 210 A C -0.962 176.671 177.584 0.080 0.000 1.055 210 A CA -0.949 51.138 52.037 0.083 0.000 0.714 210 A CB 0.754 19.798 19.000 0.074 0.000 1.277 210 A HN 0.011 nan 8.150 nan 0.000 0.406 211 K N 2.026 122.474 120.400 0.079 0.000 2.451 211 K HA 0.103 4.408 4.320 -0.026 0.000 0.280 211 K C -0.184 176.514 176.600 0.163 0.000 1.020 211 K CA -0.145 56.201 56.287 0.099 0.000 1.008 211 K CB 0.240 32.789 32.500 0.083 0.000 0.917 211 K HN 0.703 nan 8.250 nan 0.000 0.478 212 N N 5.884 124.714 118.700 0.217 0.000 2.483 212 N HA 0.095 4.820 4.740 -0.026 0.000 0.264 212 N C -2.348 173.436 175.510 0.457 0.000 1.197 212 N CA -0.819 52.432 53.050 0.335 0.000 0.927 212 N CB 0.647 39.394 38.487 0.433 0.000 1.065 212 N HN 0.526 nan 8.380 nan 0.000 0.461 213 P HA 0.089 nan 4.420 nan 0.000 0.282 213 P C -0.315 177.043 177.300 0.096 0.000 1.249 213 P CA -0.414 62.855 63.100 0.280 0.000 0.806 213 P CB 0.946 32.789 31.700 0.239 0.000 0.984 214 S N 1.654 117.217 115.700 -0.228 0.000 2.565 214 S HA 0.176 4.631 4.470 -0.026 0.000 0.274 214 S C 1.399 175.647 174.600 -0.587 0.000 1.309 214 S CA -0.736 57.079 58.200 -0.641 0.000 1.043 214 S CB -0.251 62.581 63.200 -0.613 0.000 0.939 214 S HN 0.495 nan 8.310 nan 0.000 0.504 215 I N 4.598 124.522 120.570 -1.077 0.000 2.493 215 I HA -0.090 4.064 4.170 -0.026 0.000 0.254 215 I C 1.276 177.088 176.117 -0.507 0.000 1.160 215 I CA 1.199 61.731 61.300 -1.280 0.000 1.445 215 I CB 0.037 37.179 38.000 -1.430 0.000 1.086 215 I HN 0.716 nan 8.210 nan 0.000 0.433 216 L N 0.311 121.348 121.223 -0.310 0.000 2.478 216 L HA 0.030 4.355 4.340 -0.026 0.000 0.223 216 L C 2.405 179.245 176.870 -0.050 0.000 1.140 216 L CA 0.597 55.362 54.840 -0.125 0.000 0.842 216 L CB -0.603 41.440 42.059 -0.027 0.000 0.953 216 L HN 0.235 nan 8.230 nan 0.000 0.452 217 A N -0.942 121.845 122.820 -0.055 0.000 2.178 217 A HA 0.083 4.387 4.320 -0.026 0.000 0.211 217 A C 1.277 178.866 177.584 0.008 0.000 1.157 217 A CA 0.112 52.158 52.037 0.014 0.000 0.780 217 A CB -0.034 19.002 19.000 0.060 0.000 0.828 217 A HN 0.251 nan 8.150 nan 0.000 0.476 218 S N 0.961 116.649 115.700 -0.020 0.000 2.548 218 S HA 0.180 4.635 4.470 -0.026 0.000 0.277 218 S C 0.150 174.744 174.600 -0.009 0.000 1.315 218 S CA -0.457 57.746 58.200 0.006 0.000 1.050 218 S CB 0.728 63.946 63.200 0.029 0.000 0.918 218 S HN 0.581 nan 8.310 nan 0.000 0.497 219 E N 2.276 122.477 120.200 0.001 0.000 2.529 219 E HA -0.096 4.239 4.350 -0.026 0.000 0.259 219 E C 0.076 176.666 176.600 -0.016 0.000 0.966 219 E CA 0.259 56.655 56.400 -0.006 0.000 0.937 219 E CB 0.094 29.792 29.700 -0.003 0.000 0.923 219 E HN 0.653 nan 8.360 nan 0.000 0.468 220 N N 1.953 120.640 118.700 -0.021 0.000 2.909 220 N HA -0.203 4.521 4.740 -0.026 0.000 0.242 220 N C 0.936 176.421 175.510 -0.041 0.000 0.975 220 N CA 0.873 53.906 53.050 -0.028 0.000 0.921 220 N CB -1.668 36.804 38.487 -0.025 0.000 1.112 220 N HN 0.676 nan 8.380 nan 0.000 0.581 221 G N 0.839 109.608 108.800 -0.053 0.000 2.476 221 G HA2 -0.292 3.653 3.960 -0.026 0.000 0.218 221 G HA3 -0.292 3.653 3.960 -0.026 0.000 0.218 221 G C 1.394 176.243 174.900 -0.087 0.000 1.164 221 G CA 1.344 46.391 45.100 -0.088 0.000 0.768 221 G HN 0.467 nan 8.290 nan 0.000 0.560 222 K N 0.266 120.625 120.400 -0.069 0.000 2.362 222 K HA -0.038 4.266 4.320 -0.026 0.000 0.200 222 K C 1.726 178.291 176.600 -0.058 0.000 1.046 222 K CA 0.957 57.205 56.287 -0.066 0.000 0.952 222 K CB 0.007 32.476 32.500 -0.053 0.000 0.753 222 K HN 0.188 nan 8.250 nan 0.000 0.466 223 D N 0.044 120.414 120.400 -0.050 0.000 2.269 223 D HA -0.105 4.520 4.640 -0.026 0.000 0.208 223 D C 1.740 178.012 176.300 -0.046 0.000 0.963 223 D CA 0.955 54.930 54.000 -0.043 0.000 0.864 223 D CB 0.318 41.098 40.800 -0.034 0.000 0.936 223 D HN 0.193 nan 8.370 nan 0.000 0.505 224 V N -3.638 116.243 119.914 -0.054 0.000 3.572 224 V HA 0.625 4.729 4.120 -0.026 0.000 0.260 224 V C 0.563 176.606 176.094 -0.085 0.000 1.324 224 V CA 0.224 62.490 62.300 -0.057 0.000 1.068 224 V CB 0.240 32.044 31.823 -0.033 0.000 0.837 224 V HN 0.032 nan 8.190 nan 0.000 0.450 225 A N 1.190 123.952 122.820 -0.097 0.000 2.469 225 A HA 0.911 5.215 4.320 -0.026 0.000 0.299 225 A C -0.688 176.825 177.584 -0.118 0.000 1.098 225 A CA -0.685 51.279 52.037 -0.121 0.000 0.737 225 A CB 1.819 20.733 19.000 -0.144 0.000 1.312 225 A HN 0.813 nan 8.150 nan 0.000 0.414 226 I N -1.800 118.695 120.570 -0.125 0.000 2.797 226 I HA 0.826 4.980 4.170 -0.026 0.000 0.307 226 I C -0.389 175.667 176.117 -0.101 0.000 1.033 226 I CA -0.644 60.589 61.300 -0.111 0.000 1.071 226 I CB 2.008 39.947 38.000 -0.102 0.000 1.255 226 I HN 0.719 nan 8.210 nan 0.000 0.445 227 E N 4.022 124.177 120.200 -0.076 0.000 2.199 227 E HA 0.617 4.952 4.350 -0.026 0.000 0.269 227 E C -1.572 175.034 176.600 0.009 0.000 0.899 227 E CA -0.803 55.581 56.400 -0.026 0.000 0.772 227 E CB 2.238 31.943 29.700 0.009 0.000 1.155 227 E HN 0.644 nan 8.360 nan 0.000 0.408 228 I N 4.337 124.912 120.570 0.008 0.000 2.378 228 I HA 0.287 4.441 4.170 -0.026 0.000 0.291 228 I C -1.162 174.960 176.117 0.007 0.000 0.992 228 I CA -0.820 60.470 61.300 -0.017 0.000 1.154 228 I CB 1.122 39.102 38.000 -0.034 0.000 1.315 228 I HN 0.568 nan 8.210 nan 0.000 0.448 229 Y N 5.549 125.654 120.300 -0.325 0.000 2.409 229 Y HA 0.498 5.032 4.550 -0.027 0.000 0.343 229 Y C -0.212 175.399 175.900 -0.482 0.000 0.973 229 Y CA -0.336 57.535 58.100 -0.382 0.000 1.064 229 Y CB 1.951 40.100 38.460 -0.518 0.000 1.207 229 Y HN 0.488 nan 8.280 nan 0.000 0.452 230 S N 4.609 119.927 115.700 -0.637 0.000 2.501 230 S HA 0.394 4.848 4.470 -0.026 0.000 0.301 230 S C -0.007 174.453 174.600 -0.234 0.000 1.096 230 S CA -0.625 57.371 58.200 -0.340 0.000 1.063 230 S CB 0.974 63.988 63.200 -0.309 0.000 1.042 230 S HN 0.783 nan 8.310 nan 0.000 0.494 231 L N 4.016 125.269 121.223 0.050 0.000 2.554 231 L HA 0.188 4.512 4.340 -0.026 0.000 0.226 231 L C 2.351 179.308 176.870 0.144 0.000 1.137 231 L CA 0.731 55.720 54.840 0.249 0.000 0.863 231 L CB -0.526 41.665 42.059 0.219 0.000 0.985 231 L HN 0.605 nan 8.230 nan 0.000 0.451 232 S N -0.005 115.708 115.700 0.021 0.000 2.351 232 S HA -0.226 4.229 4.470 -0.026 0.000 0.220 232 S C 2.001 176.609 174.600 0.015 0.000 1.035 232 S CA 1.691 59.902 58.200 0.019 0.000 1.031 232 S CB -0.060 63.127 63.200 -0.021 0.000 0.928 232 S HN 0.355 nan 8.310 nan 0.000 0.433 233 K N 0.562 120.922 120.400 -0.068 0.000 2.099 233 K HA 0.178 4.482 4.320 -0.026 0.000 0.203 233 K C 2.353 179.071 176.600 0.196 0.000 1.047 233 K CA 0.787 57.068 56.287 -0.010 0.000 0.963 233 K CB -0.858 31.500 32.500 -0.237 0.000 0.759 233 K HN 0.327 nan 8.250 nan 0.000 0.451 234 G N -0.013 108.831 108.800 0.075 0.000 2.469 234 G HA2 -0.256 3.689 3.960 -0.026 0.000 0.219 234 G HA3 -0.256 3.689 3.960 -0.026 0.000 0.219 234 G C 0.926 175.743 174.900 -0.139 0.000 1.150 234 G CA 1.210 46.194 45.100 -0.194 0.000 0.763 234 G HN 0.339 nan 8.290 nan 0.000 0.561 235 Y N 0.340 120.748 120.300 0.181 0.000 2.507 235 Y HA 0.240 4.775 4.550 -0.024 0.000 0.254 235 Y C 0.757 176.679 175.900 0.035 0.000 1.171 235 Y CA -0.626 57.546 58.100 0.120 0.000 1.238 235 Y CB 0.145 38.542 38.460 -0.104 0.000 1.148 235 Y HN 0.020 nan 8.280 nan 0.000 0.525 239 G N 0.755 109.730 108.800 0.291 0.000 2.534 239 G HA2 0.158 4.103 3.960 -0.026 0.000 0.217 239 G HA3 0.158 4.103 3.960 -0.026 0.000 0.217 239 G C 0.857 175.886 174.900 0.215 0.000 1.128 239 G CA 0.753 45.973 45.100 0.200 0.000 0.784 239 G HN 0.440 nan 8.290 nan 0.000 0.542 240 F N 0.364 120.384 119.950 0.117 0.000 2.259 240 F HA 0.166 4.674 4.527 -0.032 0.000 0.298 240 F C 1.101 177.007 175.800 0.177 0.000 1.088 240 F CA 0.453 58.553 58.000 0.166 0.000 1.358 240 F CB 0.166 39.277 39.000 0.184 0.000 1.040 240 F HN -0.047 nan 8.300 nan 0.000 0.505 241 R N -0.163 120.540 120.500 0.337 0.000 3.022 241 R HA -0.102 4.223 4.340 -0.026 0.000 0.268 241 R C -1.080 175.379 176.300 0.265 0.000 0.964 241 R CA 0.146 56.403 56.100 0.262 0.000 0.653 241 R CB -2.350 28.095 30.300 0.243 0.000 1.382 241 R HN 0.134 nan 8.270 nan 0.000 0.428 242 V N -0.768 119.284 119.914 0.229 0.000 2.777 242 V HA 0.935 5.039 4.120 -0.026 0.000 0.306 242 V C 0.139 176.349 176.094 0.194 0.000 1.112 242 V CA 0.412 62.843 62.300 0.219 0.000 0.917 242 V CB 2.214 34.169 31.823 0.220 0.000 1.018 242 V HN 0.793 nan 8.190 nan 0.000 0.426 243 G N 4.624 113.545 108.800 0.201 0.000 2.619 243 G HA2 0.839 4.784 3.960 -0.026 0.000 0.305 243 G HA3 0.839 4.784 3.960 -0.026 0.000 0.305 243 G C -1.542 173.476 174.900 0.196 0.000 1.330 243 G CA -0.104 45.070 45.100 0.123 0.000 0.789 243 G HN 1.616 nan 8.290 nan 0.000 0.487 244 F N -2.097 117.900 119.950 0.077 0.000 2.678 244 F HA 0.865 5.375 4.527 -0.027 0.000 0.308 244 F C -0.283 175.521 175.800 0.005 0.000 1.118 244 F CA -1.381 56.604 58.000 -0.024 0.000 0.959 244 F CB 1.358 40.273 39.000 -0.141 0.000 1.305 244 F HN 0.905 nan 8.300 nan 0.000 0.443 245 A N 1.615 124.539 122.820 0.173 0.000 2.312 245 A HA 0.856 5.161 4.320 -0.026 0.000 0.328 245 A C -1.492 176.144 177.584 0.087 0.000 1.158 245 A CA -0.972 51.113 52.037 0.079 0.000 0.821 245 A CB 1.661 20.674 19.000 0.021 0.000 1.170 245 A HN 1.196 nan 8.150 nan 0.000 0.490 246 V N 1.408 121.322 119.914 -0.001 0.000 2.808 246 V HA 0.783 4.888 4.120 -0.026 0.000 0.308 246 V C 0.425 176.443 176.094 -0.127 0.000 1.099 246 V CA 1.079 63.315 62.300 -0.107 0.000 0.920 246 V CB 1.666 33.328 31.823 -0.268 0.000 1.014 246 V HN 2.329 nan 8.190 nan 0.000 0.425 247 G N 5.228 113.956 108.800 -0.120 0.000 2.250 247 G HA2 -0.114 3.831 3.960 -0.026 0.000 0.189 247 G HA3 -0.114 3.831 3.960 -0.026 0.000 0.189 247 G C -0.190 174.660 174.900 -0.083 0.000 1.298 247 G CA -0.104 44.936 45.100 -0.100 0.000 1.246 247 G HN 1.228 nan 8.290 nan 0.000 0.513 248 N N 1.091 119.743 118.700 -0.080 0.000 2.142 248 N HA 0.031 4.756 4.740 -0.026 0.000 0.282 248 N C 1.466 176.938 175.510 -0.063 0.000 1.342 248 N CA 1.306 54.315 53.050 -0.069 0.000 0.831 248 N CB 0.740 39.184 38.487 -0.072 0.000 1.083 248 N HN 0.781 nan 8.380 nan 0.000 0.492 249 K N 2.833 123.200 120.400 -0.055 0.000 2.032 249 K HA -0.175 4.130 4.320 -0.026 0.000 0.209 249 K C -0.052 176.520 176.600 -0.047 0.000 1.048 249 K CA 1.219 57.474 56.287 -0.053 0.000 0.927 249 K CB -0.002 32.471 32.500 -0.045 0.000 0.712 249 K HN 0.628 nan 8.250 nan 0.000 0.441 253 Q N 1.689 121.458 119.800 -0.051 0.000 2.124 253 Q HA 0.077 4.401 4.340 -0.026 0.000 0.202 253 Q C 2.266 178.264 176.000 -0.002 0.000 0.977 253 Q CA 2.007 57.782 55.803 -0.046 0.000 0.850 253 Q CB -0.185 28.531 28.738 -0.036 0.000 0.901 253 Q HN 0.577 nan 8.270 nan 0.000 0.429 254 A N 0.696 123.524 122.820 0.014 0.000 1.873 254 A HA -0.125 4.180 4.320 -0.026 0.000 0.215 254 A C 2.277 179.918 177.584 0.096 0.000 1.186 254 A CA 1.000 53.069 52.037 0.054 0.000 0.616 254 A CB -0.761 18.257 19.000 0.030 0.000 0.823 254 A HN 0.312 nan 8.150 nan 0.000 0.442 255 L N -0.542 120.718 121.223 0.061 0.000 2.012 255 L HA -0.259 4.066 4.340 -0.026 0.000 0.210 255 L C 2.675 179.647 176.870 0.170 0.000 1.073 255 L CA 1.968 56.873 54.840 0.110 0.000 0.748 255 L CB -0.407 41.687 42.059 0.058 0.000 0.891 255 L HN 0.389 nan 8.230 nan 0.000 0.431 256 K N -0.208 120.233 120.400 0.068 0.000 2.032 256 K HA -0.265 4.040 4.320 -0.026 0.000 0.209 256 K C 2.175 178.893 176.600 0.197 0.000 1.048 256 K CA 1.563 57.871 56.287 0.036 0.000 0.927 256 K CB -0.190 32.119 32.500 -0.319 0.000 0.712 256 K HN 0.183 nan 8.250 nan 0.000 0.441 257 K N 0.371 120.851 120.400 0.133 0.000 2.063 257 K HA -0.222 4.082 4.320 -0.026 0.000 0.208 257 K C 2.179 178.830 176.600 0.085 0.000 1.048 257 K CA 1.493 57.842 56.287 0.102 0.000 0.928 257 K CB -0.223 32.357 32.500 0.133 0.000 0.713 257 K HN 0.157 nan 8.250 nan 0.000 0.442 258 Y N 1.608 121.977 120.300 0.115 0.000 2.165 258 Y HA -0.246 4.288 4.550 -0.026 0.000 0.286 258 Y C 2.031 178.009 175.900 0.131 0.000 1.155 258 Y CA 1.835 60.041 58.100 0.177 0.000 1.164 258 Y CB 0.076 38.621 38.460 0.142 0.000 0.978 258 Y HN 0.205 nan 8.280 nan 0.000 0.513 259 Q N -0.879 119.032 119.800 0.186 0.000 2.369 259 Q HA -0.117 4.208 4.340 -0.026 0.000 0.206 259 Q C 2.146 178.149 176.000 0.005 0.000 0.963 259 Q CA 1.544 57.418 55.803 0.119 0.000 0.894 259 Q CB -0.146 28.788 28.738 0.327 0.000 0.965 259 Q HN 0.649 nan 8.270 nan 0.000 0.475 260 T N -2.841 111.716 114.554 0.005 0.000 2.951 260 T HA -0.135 4.200 4.350 -0.026 0.000 0.268 260 T C 1.233 175.871 174.700 -0.103 0.000 1.073 260 T CA 1.227 63.354 62.100 0.045 0.000 1.134 260 T CB -0.227 68.665 68.868 0.040 0.000 0.884 260 T HN 0.427 nan 8.240 nan 0.000 0.479 261 H N 1.066 120.118 119.070 -0.030 0.000 2.497 261 H HA 0.165 4.706 4.556 -0.025 0.000 0.282 261 H C 2.428 177.627 175.328 -0.214 0.000 1.003 261 H CA 1.272 57.256 56.048 -0.106 0.000 1.307 261 H CB 0.284 29.974 29.762 -0.121 0.000 1.437 261 H HN 0.582 nan 8.280 nan 0.000 0.544 262 T N -2.508 111.909 114.554 -0.229 0.000 3.023 262 T HA 0.172 4.507 4.350 -0.026 0.000 0.253 262 T C 0.600 175.138 174.700 -0.271 0.000 1.038 262 T CA -0.311 61.619 62.100 -0.283 0.000 0.962 262 T CB 0.460 69.049 68.868 -0.466 0.000 1.018 262 T HN 0.054 nan 8.240 nan 0.000 0.521 263 N N -0.201 118.316 118.700 -0.304 0.000 2.934 263 N HA 0.623 5.348 4.740 -0.026 0.000 0.253 263 N C -1.351 173.798 175.510 -0.603 0.000 1.466 263 N CA -0.274 52.539 53.050 -0.395 0.000 0.858 263 N CB 1.955 40.170 38.487 -0.453 0.000 1.459 263 N HN 0.145 nan 8.380 nan 0.000 0.532 264 A N -0.051 122.409 122.820 -0.601 0.000 2.610 264 A HA 0.638 4.943 4.320 -0.026 0.000 0.290 264 A C 0.567 177.850 177.584 -0.502 0.000 1.001 264 A CA 0.385 51.839 52.037 -0.971 0.000 1.004 264 A CB -0.500 18.177 19.000 -0.538 0.000 1.220 264 A HN 1.060 nan 8.150 nan 0.000 0.507 268 G N 3.209 112.022 108.800 0.021 0.000 2.440 268 G HA2 -0.105 3.840 3.960 -0.026 0.000 0.218 268 G HA3 -0.105 3.840 3.960 -0.026 0.000 0.218 268 G C 1.489 176.094 174.900 -0.492 0.000 1.154 268 G CA 1.107 46.099 45.100 -0.179 0.000 0.767 268 G HN 1.004 nan 8.290 nan 0.000 0.552 269 A N 0.235 122.475 122.820 -0.967 0.000 1.930 269 A HA 0.099 4.404 4.320 -0.026 0.000 0.217 269 A C 2.333 179.150 177.584 -1.279 0.000 1.175 269 A CA 1.630 53.057 52.037 -1.015 0.000 0.627 269 A CB -0.370 18.035 19.000 -0.992 0.000 0.815 269 A HN 0.449 nan 8.150 nan 0.000 0.443 270 L N -0.051 120.495 121.223 -1.129 0.000 2.083 270 L HA -0.184 4.141 4.340 -0.026 0.000 0.209 270 L C 2.402 178.927 176.870 -0.575 0.000 1.083 270 L CA 2.168 56.573 54.840 -0.724 0.000 0.752 270 L CB -0.750 41.300 42.059 -0.014 0.000 0.899 270 L HN 0.499 nan 8.230 nan 0.000 0.433 271 Q N -0.649 118.850 119.800 -0.502 0.000 2.084 271 Q HA -0.219 4.106 4.340 -0.026 0.000 0.202 271 Q C 1.811 177.407 176.000 -0.672 0.000 0.978 271 Q CA 1.785 57.198 55.803 -0.651 0.000 0.844 271 Q CB -0.221 28.313 28.738 -0.341 0.000 0.898 271 Q HN 0.556 nan 8.270 nan 0.000 0.426 272 D N 0.455 120.561 120.400 -0.490 0.000 2.117 272 D HA -0.121 4.504 4.640 -0.026 0.000 0.197 272 D C 1.768 177.890 176.300 -0.296 0.000 0.987 272 D CA 1.335 55.135 54.000 -0.334 0.000 0.829 272 D CB -0.252 40.394 40.800 -0.257 0.000 0.961 272 D HN 0.255 nan 8.370 nan 0.000 0.460 273 A N 1.008 123.567 122.820 -0.435 0.000 1.902 273 A HA -0.064 4.240 4.320 -0.026 0.000 0.217 273 A C 2.309 179.738 177.584 -0.258 0.000 1.181 273 A CA 2.269 54.135 52.037 -0.284 0.000 0.623 273 A CB -0.761 18.033 19.000 -0.344 0.000 0.818 273 A HN 0.236 nan 8.150 nan 0.000 0.443 274 A N -0.176 122.397 122.820 -0.411 0.000 1.902 274 A HA -0.081 4.223 4.320 -0.026 0.000 0.217 274 A C 2.119 179.482 177.584 -0.368 0.000 1.181 274 A CA 1.529 53.303 52.037 -0.437 0.000 0.623 274 A CB -0.593 18.020 19.000 -0.646 0.000 0.818 274 A HN 0.495 nan 8.150 nan 0.000 0.443 275 I N -2.269 118.064 120.570 -0.395 0.000 2.179 275 I HA -0.277 3.878 4.170 -0.026 0.000 0.242 275 I C 2.434 178.499 176.117 -0.086 0.000 1.088 275 I CA 1.784 62.974 61.300 -0.183 0.000 1.357 275 I CB -0.381 37.535 38.000 -0.139 0.000 1.051 275 I HN 0.517 nan 8.210 nan 0.000 0.409 276 Y N 1.265 121.472 120.300 -0.155 0.000 2.181 276 Y HA -0.316 4.230 4.550 -0.007 0.000 0.288 276 Y C 2.501 178.439 175.900 0.063 0.000 1.146 276 Y CA 1.609 59.693 58.100 -0.027 0.000 1.164 276 Y CB -0.224 38.153 38.460 -0.138 0.000 0.982 276 Y HN 0.149 nan 8.280 nan 0.000 0.515 277 A N 0.189 122.977 122.820 -0.053 0.000 1.858 277 A HA -0.192 4.113 4.320 -0.026 0.000 0.216 277 A C 2.235 179.656 177.584 -0.272 0.000 1.190 277 A CA 1.936 53.797 52.037 -0.293 0.000 0.617 277 A CB -1.205 17.306 19.000 -0.816 0.000 0.827 277 A HN 0.526 nan 8.150 nan 0.000 0.443 278 L N -0.462 120.568 121.223 -0.322 0.000 2.042 278 L HA -0.245 4.080 4.340 -0.026 0.000 0.210 278 L C 2.339 179.202 176.870 -0.012 0.000 1.076 278 L CA 1.840 56.584 54.840 -0.160 0.000 0.749 278 L CB -0.669 41.288 42.059 -0.170 0.000 0.893 278 L HN 0.511 nan 8.230 nan 0.000 0.432 279 N N -1.394 117.199 118.700 -0.178 0.000 2.244 279 N HA -0.147 4.577 4.740 -0.026 0.000 0.183 279 N C 1.159 176.341 175.510 -0.547 0.000 1.016 279 N CA 0.920 53.731 53.050 -0.398 0.000 0.866 279 N CB 0.045 38.134 38.487 -0.664 0.000 0.980 279 N HN 0.462 nan 8.380 nan 0.000 0.430 280 H N -2.505 116.431 119.070 -0.224 0.000 2.893 280 H HA 0.177 4.720 4.556 -0.022 0.000 0.270 280 H C -0.321 174.745 175.328 -0.437 0.000 1.095 280 H CA 0.008 55.800 56.048 -0.427 0.000 1.186 280 H CB 0.612 29.867 29.762 -0.844 0.000 1.562 280 H HN 0.167 nan 8.280 nan 0.000 0.536 281 Y N 0.338 120.720 120.300 0.136 0.000 2.736 281 Y HA 0.135 4.667 4.550 -0.029 0.000 0.293 281 Y C 0.629 176.740 175.900 0.351 0.000 1.062 281 Y CA -0.638 57.632 58.100 0.284 0.000 1.247 281 Y CB 0.484 39.164 38.460 0.367 0.000 1.200 281 Y HN 0.124 nan 8.280 nan 0.000 0.552 282 D N 0.463 121.039 120.400 0.293 0.000 2.104 282 D HA -0.183 4.441 4.640 -0.026 0.000 0.194 282 D C 1.454 177.838 176.300 0.140 0.000 0.994 282 D CA 1.683 55.800 54.000 0.195 0.000 0.830 282 D CB 0.108 40.947 40.800 0.065 0.000 0.959 282 D HN 0.347 nan 8.370 nan 0.000 0.452 283 D N -0.384 120.093 120.400 0.130 0.000 2.117 283 D HA -0.145 4.480 4.640 -0.026 0.000 0.197 283 D C 1.853 178.245 176.300 0.153 0.000 0.987 283 D CA 0.386 54.448 54.000 0.103 0.000 0.829 283 D CB -0.506 40.344 40.800 0.083 0.000 0.961 283 D HN 0.227 nan 8.370 nan 0.000 0.460 284 F N 1.303 121.334 119.950 0.134 0.000 2.171 284 F HA -0.114 4.402 4.527 -0.018 0.000 0.300 284 F C 2.108 177.927 175.800 0.031 0.000 1.090 284 F CA 0.960 59.050 58.000 0.151 0.000 1.293 284 F CB -0.114 39.087 39.000 0.335 0.000 1.013 284 F HN -0.120 nan 8.300 nan 0.000 0.486 285 L N 0.053 121.308 121.223 0.053 0.000 2.079 285 L HA -0.228 4.096 4.340 -0.026 0.000 0.210 285 L C 2.375 179.075 176.870 -0.284 0.000 1.081 285 L CA 1.712 56.423 54.840 -0.215 0.000 0.752 285 L CB -0.748 41.243 42.059 -0.113 0.000 0.896 285 L HN 0.225 nan 8.230 nan 0.000 0.433 286 E N -0.224 119.888 120.200 -0.147 0.000 2.047 286 E HA -0.269 4.066 4.350 -0.026 0.000 0.191 286 E C 2.057 178.578 176.600 -0.133 0.000 0.987 286 E CA 1.132 57.461 56.400 -0.118 0.000 0.799 286 E CB -0.058 29.610 29.700 -0.053 0.000 0.752 286 E HN 0.433 nan 8.360 nan 0.000 0.449 287 E N 0.800 120.907 120.200 -0.156 0.000 2.070 287 E HA -0.275 4.060 4.350 -0.026 0.000 0.197 287 E C 2.191 178.671 176.600 -0.200 0.000 1.004 287 E CA 1.183 57.485 56.400 -0.165 0.000 0.805 287 E CB 0.127 29.715 29.700 -0.188 0.000 0.744 287 E HN 0.185 nan 8.360 nan 0.000 0.451 288 Q N 0.200 119.771 119.800 -0.383 0.000 2.061 288 Q HA -0.164 4.160 4.340 -0.026 0.000 0.204 288 Q C 2.368 178.393 176.000 0.042 0.000 0.984 288 Q CA 1.530 57.197 55.803 -0.227 0.000 0.846 288 Q CB -0.594 27.845 28.738 -0.498 0.000 0.902 288 Q HN 0.194 nan 8.270 nan 0.000 0.421 289 S N 0.687 116.286 115.700 -0.168 0.000 2.359 289 S HA -0.158 4.296 4.470 -0.026 0.000 0.224 289 S C 1.620 176.392 174.600 0.287 0.000 1.035 289 S CA 1.601 59.857 58.200 0.093 0.000 1.018 289 S CB -0.176 62.992 63.200 -0.054 0.000 0.876 289 S HN 0.445 nan 8.310 nan 0.000 0.448 290 N N 0.020 118.789 118.700 0.115 0.000 2.120 290 N HA -0.082 4.643 4.740 -0.026 0.000 0.188 290 N C 1.672 177.212 175.510 0.050 0.000 1.024 290 N CA 1.318 54.418 53.050 0.083 0.000 0.852 290 N CB -0.186 38.317 38.487 0.027 0.000 1.003 290 N HN 0.169 nan 8.380 nan 0.000 0.424 291 V N 0.481 120.425 119.914 0.050 0.000 2.343 291 V HA -0.221 3.883 4.120 -0.026 0.000 0.247 291 V C 1.563 177.574 176.094 -0.138 0.000 1.051 291 V CA 1.663 63.933 62.300 -0.050 0.000 1.036 291 V CB -0.561 31.219 31.823 -0.071 0.000 0.654 291 V HN 0.262 nan 8.190 nan 0.000 0.451 292 F N 0.107 120.077 119.950 0.034 0.000 2.367 292 F HA -0.046 4.464 4.527 -0.027 0.000 0.298 292 F C 2.348 177.889 175.800 -0.431 0.000 1.094 292 F CA 1.616 59.594 58.000 -0.037 0.000 1.409 292 F CB -0.271 38.874 39.000 0.242 0.000 1.064 292 F HN 0.019 nan 8.300 nan 0.000 0.528 293 K N 0.364 120.549 120.400 -0.357 0.000 2.009 293 K HA -0.235 4.069 4.320 -0.026 0.000 0.210 293 K C 2.295 178.670 176.600 -0.375 0.000 1.049 293 K CA 2.181 58.049 56.287 -0.698 0.000 0.929 293 K CB -0.464 31.923 32.500 -0.189 0.000 0.714 293 K HN 0.350 nan 8.250 nan 0.000 0.440 294 T N -1.351 113.084 114.554 -0.198 0.000 2.812 294 T HA -0.080 4.255 4.350 -0.026 0.000 0.264 294 T C 1.945 176.560 174.700 -0.141 0.000 1.042 294 T CA 0.858 62.878 62.100 -0.133 0.000 1.140 294 T CB -0.249 68.568 68.868 -0.086 0.000 0.870 294 T HN 0.270 nan 8.240 nan 0.000 0.445 295 R N 0.594 120.978 120.500 -0.192 0.000 2.119 295 R HA -0.090 4.235 4.340 -0.026 0.000 0.246 295 R C 2.919 179.146 176.300 -0.122 0.000 1.146 295 R CA 1.845 57.832 56.100 -0.188 0.000 0.962 295 R CB -0.402 29.700 30.300 -0.330 0.000 0.863 295 R HN 0.440 nan 8.270 nan 0.000 0.442 296 R N 0.802 121.192 120.500 -0.183 0.000 2.073 296 R HA -0.152 4.173 4.340 -0.026 0.000 0.234 296 R C 1.275 177.552 176.300 -0.039 0.000 1.134 296 R CA 1.987 58.009 56.100 -0.130 0.000 0.952 296 R CB -0.160 29.953 30.300 -0.312 0.000 0.850 296 R HN 0.165 nan 8.270 nan 0.000 0.433 297 D N 0.224 120.583 120.400 -0.068 0.000 2.123 297 D HA -0.157 4.468 4.640 -0.026 0.000 0.196 297 D C 2.112 178.414 176.300 0.003 0.000 0.992 297 D CA 1.313 55.308 54.000 -0.008 0.000 0.833 297 D CB -0.154 40.633 40.800 -0.021 0.000 0.954 297 D HN 0.286 nan 8.370 nan 0.000 0.455 298 R N -0.726 119.773 120.500 -0.001 0.000 2.075 298 R HA -0.042 4.282 4.340 -0.026 0.000 0.232 298 R C 2.239 178.553 176.300 0.023 0.000 1.126 298 R CA 0.631 56.735 56.100 0.007 0.000 0.963 298 R CB -0.360 29.945 30.300 0.007 0.000 0.858 298 R HN 0.150 nan 8.270 nan 0.000 0.435 299 F N 1.826 121.711 119.950 -0.109 0.000 2.163 299 F HA -0.075 4.437 4.527 -0.025 0.000 0.297 299 F C 1.894 177.575 175.800 -0.199 0.000 1.094 299 F CA 1.406 59.329 58.000 -0.129 0.000 1.290 299 F CB 0.138 39.062 39.000 -0.127 0.000 1.017 299 F HN -0.051 nan 8.300 nan 0.000 0.483 300 E N 0.559 120.695 120.200 -0.107 0.000 2.204 300 E HA -0.022 4.312 4.350 -0.026 0.000 0.194 300 E C 1.234 177.730 176.600 -0.174 0.000 0.989 300 E CA 0.349 56.526 56.400 -0.372 0.000 0.824 300 E CB -0.243 29.332 29.700 -0.208 0.000 0.756 300 E HN 0.378 nan 8.360 nan 0.000 0.477 304 A N 0.700 123.625 122.820 0.175 0.000 1.933 304 A HA -0.162 4.143 4.320 -0.026 0.000 0.218 304 A C 2.026 179.647 177.584 0.062 0.000 1.175 304 A CA 1.926 54.091 52.037 0.213 0.000 0.628 304 A CB -0.302 18.848 19.000 0.250 0.000 0.814 304 A HN 0.338 nan 8.150 nan 0.000 0.444 305 K N -0.620 119.793 120.400 0.022 0.000 2.147 305 K HA -0.021 4.284 4.320 -0.026 0.000 0.205 305 K C 1.649 178.247 176.600 -0.004 0.000 1.049 305 K CA 1.064 57.352 56.287 0.002 0.000 0.936 305 K CB -0.177 32.316 32.500 -0.012 0.000 0.722 305 K HN 0.435 nan 8.250 nan 0.000 0.446 306 A N 0.963 123.774 122.820 -0.014 0.000 2.379 306 A HA 0.037 4.342 4.320 -0.026 0.000 0.236 306 A C -0.533 177.039 177.584 -0.020 0.000 1.272 306 A CA -0.050 51.980 52.037 -0.011 0.000 0.886 306 A CB 0.169 19.159 19.000 -0.017 0.000 0.962 306 A HN 0.274 nan 8.150 nan 0.000 0.504 307 D N -0.066 120.319 120.400 -0.025 0.000 2.689 307 D HA -0.129 4.496 4.640 -0.026 0.000 0.237 307 D C -0.518 175.698 176.300 -0.141 0.000 1.148 307 D CA 0.724 54.692 54.000 -0.054 0.000 0.656 307 D CB -1.056 39.723 40.800 -0.034 0.000 1.050 307 D HN 0.287 nan 8.370 nan 0.000 0.426 308 L N 1.153 122.275 121.223 -0.169 0.000 2.265 308 L HA 0.310 4.635 4.340 -0.026 0.000 0.288 308 L C -1.691 175.039 176.870 -0.232 0.000 1.058 308 L CA -1.274 53.316 54.840 -0.417 0.000 0.809 308 L CB 0.961 42.839 42.059 -0.302 0.000 1.179 308 L HN -0.181 nan 8.230 nan 0.000 0.429 309 P HA 0.256 nan 4.420 nan 0.000 0.282 309 P C -1.021 176.255 177.300 -0.040 0.000 1.274 309 P CA 0.040 63.004 63.100 -0.227 0.000 0.770 309 P CB 0.405 31.976 31.700 -0.216 0.000 0.867 310 F N 1.237 121.176 119.950 -0.019 0.000 2.650 310 F HA 0.677 5.189 4.527 -0.025 0.000 0.320 310 F C -1.163 174.749 175.800 0.187 0.000 1.091 310 F CA -1.699 56.361 58.000 0.100 0.000 0.962 310 F CB 0.825 39.898 39.000 0.121 0.000 1.363 310 F HN -0.068 nan 8.300 nan 0.000 0.482 311 V N 2.032 122.232 119.914 0.477 0.000 2.364 311 V HA 0.152 4.256 4.120 -0.026 0.000 0.272 311 V C 0.210 176.641 176.094 0.563 0.000 1.036 311 V CA -0.558 61.990 62.300 0.413 0.000 0.880 311 V CB 0.475 32.620 31.823 0.536 0.000 0.991 311 V HN 0.910 nan 8.190 nan 0.000 0.460 312 H N 4.587 123.877 119.070 0.367 0.000 3.125 312 H HA 0.161 4.702 4.556 -0.025 0.000 0.310 312 H C 0.223 175.759 175.328 0.346 0.000 0.980 312 H CA 0.242 56.555 56.048 0.442 0.000 1.422 312 H CB 0.863 30.799 29.762 0.290 0.000 1.432 312 H HN 0.790 nan 8.280 nan 0.000 0.577 313 A N 5.236 128.013 122.820 -0.072 0.000 2.366 313 A HA 0.170 4.474 4.320 -0.026 0.000 0.272 313 A C 0.710 178.211 177.584 -0.138 0.000 1.135 313 A CA -0.572 51.450 52.037 -0.025 0.000 0.804 313 A CB 0.483 19.564 19.000 0.134 0.000 1.064 313 A HN 0.930 nan 8.150 nan 0.000 0.499 314 K N 1.712 122.113 120.400 0.003 0.000 2.367 314 K HA 0.298 4.603 4.320 -0.026 0.000 0.195 314 K C 0.795 177.331 176.600 -0.106 0.000 1.060 314 K CA 0.709 57.032 56.287 0.059 0.000 1.022 314 K CB 0.806 33.360 32.500 0.089 0.000 0.894 314 K HN 0.819 nan 8.250 nan 0.000 0.540 315 G N -0.342 108.283 108.800 -0.291 0.000 2.606 315 G HA2 0.491 4.436 3.960 -0.026 0.000 0.300 315 G HA3 0.491 4.436 3.960 -0.026 0.000 0.300 315 G C -0.478 174.107 174.900 -0.525 0.000 1.360 315 G CA -0.197 44.432 45.100 -0.784 0.000 0.783 315 G HN 0.225 nan 8.290 nan 0.000 0.484 316 G N -1.003 107.451 108.800 -0.578 0.000 2.632 316 G HA2 0.135 4.080 3.960 -0.026 0.000 0.224 316 G HA3 0.135 4.080 3.960 -0.026 0.000 0.224 316 G C 0.681 175.100 174.900 -0.803 0.000 1.341 316 G CA 0.664 45.230 45.100 -0.892 0.000 0.880 316 G HN 2.036 nan 8.290 nan 0.000 0.566 317 I N -2.849 116.989 120.570 -1.221 0.000 3.966 317 I HA 0.579 4.734 4.170 -0.026 0.000 0.324 317 I C -0.135 175.522 176.117 -0.767 0.000 1.517 317 I CA -0.774 59.920 61.300 -1.010 0.000 1.117 317 I CB 0.092 37.240 38.000 -1.420 0.000 1.190 317 I HN 0.378 nan 8.210 nan 0.000 0.466 318 Y N 0.151 120.314 120.300 -0.229 0.000 2.598 318 Y HA 0.754 5.289 4.550 -0.025 0.000 0.340 318 Y C -0.064 175.809 175.900 -0.045 0.000 1.038 318 Y CA -1.396 56.617 58.100 -0.146 0.000 1.100 318 Y CB 1.606 39.952 38.460 -0.190 0.000 1.281 318 Y HN -0.270 nan 8.280 nan 0.000 0.488 319 V N 0.952 120.971 119.914 0.175 0.000 2.555 319 V HA 0.178 4.283 4.120 -0.026 0.000 0.302 319 V C -1.061 175.239 176.094 0.344 0.000 1.038 319 V CA -1.127 61.310 62.300 0.227 0.000 0.887 319 V CB 1.866 33.796 31.823 0.180 0.000 0.991 319 V HN 0.853 nan 8.190 nan 0.000 0.434 320 W N 6.671 128.055 121.300 0.142 0.000 2.311 320 W HA 0.521 5.166 4.660 -0.026 0.000 0.317 320 W C -1.339 175.391 176.519 0.351 0.000 1.065 320 W CA -0.611 56.814 57.345 0.133 0.000 1.364 320 W CB 1.004 30.444 29.460 -0.032 0.000 1.233 320 W HN 0.424 nan 8.180 nan 0.000 0.409 321 L N 6.249 127.609 121.223 0.228 0.000 2.307 321 L HA 0.327 4.652 4.340 -0.026 0.000 0.284 321 L C 0.355 177.234 176.870 0.015 0.000 1.023 321 L CA -0.424 54.543 54.840 0.211 0.000 0.810 321 L CB 1.684 43.895 42.059 0.254 0.000 1.231 321 L HN 0.443 nan 8.230 nan 0.000 0.423 322 E N 2.064 122.203 120.200 -0.101 0.000 2.392 322 E HA 0.065 4.399 4.350 -0.026 0.000 0.264 322 E C -0.059 176.418 176.600 -0.205 0.000 1.024 322 E CA -0.089 56.063 56.400 -0.413 0.000 0.903 322 E CB 0.801 30.312 29.700 -0.316 0.000 0.963 322 E HN 0.587 nan 8.360 nan 0.000 0.432 323 T N 0.859 115.182 114.554 -0.386 0.000 2.899 323 T HA 0.271 4.605 4.350 -0.026 0.000 0.295 323 T C -2.191 172.134 174.700 -0.625 0.000 1.033 323 T CA -1.701 60.025 62.100 -0.623 0.000 1.084 323 T CB 0.995 69.603 68.868 -0.433 0.000 0.979 323 T HN 0.183 nan 8.240 nan 0.000 0.532 324 P HA 0.335 nan 4.420 nan 0.000 0.276 324 P C -2.679 174.322 177.300 -0.498 0.000 1.252 324 P CA -2.015 60.424 63.100 -1.102 0.000 0.802 324 P CB -0.726 30.015 31.700 -1.597 0.000 1.035 325 P HA 0.010 nan 4.420 nan 0.000 0.266 325 P C 1.005 178.229 177.300 -0.126 0.000 1.195 325 P CA 1.141 64.130 63.100 -0.185 0.000 0.768 325 P CB -0.195 31.418 31.700 -0.144 0.000 0.838 326 G N 0.984 109.702 108.800 -0.137 0.000 2.176 326 G HA2 -0.238 3.707 3.960 -0.026 0.000 0.253 326 G HA3 -0.238 3.707 3.960 -0.026 0.000 0.253 326 G C -0.536 174.138 174.900 -0.375 0.000 0.979 326 G CA -0.162 44.805 45.100 -0.221 0.000 0.641 326 G HN 0.491 nan 8.290 nan 0.000 0.530 327 Y N 1.795 121.954 120.300 -0.235 0.000 2.350 327 Y HA 0.524 5.059 4.550 -0.026 0.000 0.338 327 Y C 0.425 176.239 175.900 -0.144 0.000 0.961 327 Y CA -0.870 57.122 58.100 -0.180 0.000 1.100 327 Y CB 1.472 39.776 38.460 -0.259 0.000 1.179 327 Y HN 0.307 nan 8.280 nan 0.000 0.454 328 D N -0.627 119.814 120.400 0.068 0.000 2.447 328 D HA 0.114 4.739 4.640 -0.026 0.000 0.265 328 D C 1.297 177.684 176.300 0.145 0.000 1.250 328 D CA -0.084 53.954 54.000 0.063 0.000 1.046 328 D CB 0.472 41.301 40.800 0.048 0.000 1.095 328 D HN 0.394 nan 8.370 nan 0.000 0.555 329 S N -0.865 114.915 115.700 0.135 0.000 2.382 329 S HA -0.224 4.230 4.470 -0.026 0.000 0.228 329 S C 1.451 176.188 174.600 0.227 0.000 1.027 329 S CA 1.141 59.457 58.200 0.194 0.000 0.991 329 S CB -0.670 62.638 63.200 0.181 0.000 0.823 329 S HN 0.584 nan 8.310 nan 0.000 0.469 330 E N 0.971 121.279 120.200 0.181 0.000 2.112 330 E HA -0.061 4.273 4.350 -0.026 0.000 0.190 330 E C 2.487 179.200 176.600 0.188 0.000 0.979 330 E CA 0.931 57.430 56.400 0.166 0.000 0.814 330 E CB -0.177 29.598 29.700 0.126 0.000 0.762 330 E HN 0.664 nan 8.360 nan 0.000 0.460 331 Q N 0.077 120.002 119.800 0.208 0.000 2.079 331 Q HA -0.130 4.194 4.340 -0.026 0.000 0.200 331 Q C 1.851 178.130 176.000 0.465 0.000 0.974 331 Q CA 1.206 57.170 55.803 0.268 0.000 0.840 331 Q CB -0.122 28.724 28.738 0.180 0.000 0.898 331 Q HN 0.278 nan 8.270 nan 0.000 0.430 332 F N 1.287 121.391 119.950 0.256 0.000 2.186 332 F HA -0.182 4.330 4.527 -0.025 0.000 0.299 332 F C 2.396 178.312 175.800 0.192 0.000 1.090 332 F CA 0.929 59.025 58.000 0.160 0.000 1.307 332 F CB 0.240 39.243 39.000 0.005 0.000 1.019 332 F HN 0.115 nan 8.300 nan 0.000 0.489 333 E N 0.117 120.427 120.200 0.182 0.000 2.051 333 E HA -0.325 4.009 4.350 -0.026 0.000 0.192 333 E C 2.094 178.737 176.600 0.072 0.000 0.991 333 E CA 1.553 58.003 56.400 0.083 0.000 0.799 333 E CB -0.185 29.601 29.700 0.142 0.000 0.748 333 E HN 0.380 nan 8.360 nan 0.000 0.449 334 Q N -0.014 119.867 119.800 0.135 0.000 2.084 334 Q HA -0.154 4.171 4.340 -0.026 0.000 0.202 334 Q C 1.893 177.969 176.000 0.128 0.000 0.978 334 Q CA 1.645 57.520 55.803 0.120 0.000 0.844 334 Q CB -0.583 28.234 28.738 0.131 0.000 0.898 334 Q HN 0.384 nan 8.270 nan 0.000 0.426 335 F N 0.064 120.048 119.950 0.057 0.000 2.065 335 F HA -0.254 4.258 4.527 -0.026 0.000 0.298 335 F C 1.594 177.338 175.800 -0.093 0.000 1.112 335 F CA 1.686 59.706 58.000 0.034 0.000 1.212 335 F CB -0.309 38.756 39.000 0.109 0.000 0.975 335 F HN 0.105 nan 8.300 nan 0.000 0.476 336 L N -0.729 120.404 121.223 -0.151 0.000 2.046 336 L HA -0.193 4.131 4.340 -0.026 0.000 0.208 336 L C 2.564 179.319 176.870 -0.192 0.000 1.077 336 L CA 1.211 55.889 54.840 -0.270 0.000 0.747 336 L CB -0.887 40.983 42.059 -0.315 0.000 0.896 336 L HN 0.218 nan 8.230 nan 0.000 0.432 337 V N -0.647 119.204 119.914 -0.105 0.000 2.379 337 V HA -0.273 3.832 4.120 -0.026 0.000 0.245 337 V C 2.374 178.416 176.094 -0.087 0.000 1.044 337 V CA 1.685 63.954 62.300 -0.051 0.000 1.036 337 V CB -0.023 31.808 31.823 0.013 0.000 0.664 337 V HN 0.502 nan 8.190 nan 0.000 0.453 338 Q N -0.720 119.014 119.800 -0.109 0.000 1.990 338 Q HA -0.166 4.158 4.340 -0.026 0.000 0.200 338 Q C 2.290 178.166 176.000 -0.206 0.000 0.980 338 Q CA 1.965 57.693 55.803 -0.124 0.000 0.832 338 Q CB -0.123 28.566 28.738 -0.082 0.000 0.897 338 Q HN 0.639 nan 8.270 nan 0.000 0.427 339 E N 0.166 120.155 120.200 -0.352 0.000 2.102 339 E HA -0.030 4.305 4.350 -0.026 0.000 0.190 339 E C 1.503 177.922 176.600 -0.302 0.000 0.971 339 E CA 0.788 56.949 56.400 -0.398 0.000 0.821 339 E CB 0.171 29.418 29.700 -0.755 0.000 0.777 339 E HN 0.111 nan 8.360 nan 0.000 0.460 340 K N 0.360 120.580 120.400 -0.301 0.000 2.358 340 K HA 0.205 4.509 4.320 -0.026 0.000 0.200 340 K C 0.180 176.710 176.600 -0.116 0.000 1.030 340 K CA -0.111 56.069 56.287 -0.180 0.000 1.097 340 K CB 0.772 33.179 32.500 -0.155 0.000 0.862 340 K HN -0.128 nan 8.250 nan 0.000 0.534 341 S N 1.122 116.746 115.700 -0.127 0.000 3.521 341 S HA -0.175 4.279 4.470 -0.026 0.000 0.362 341 S C 0.103 174.706 174.600 0.006 0.000 1.044 341 S CA 0.503 58.669 58.200 -0.055 0.000 1.091 341 S CB -1.473 61.681 63.200 -0.077 0.000 0.908 341 S HN 0.309 nan 8.310 nan 0.000 0.473 342 I N 1.326 121.884 120.570 -0.021 0.000 2.355 342 I HA 0.355 4.510 4.170 -0.026 0.000 0.288 342 I C 0.235 176.360 176.117 0.013 0.000 0.999 342 I CA -0.416 60.888 61.300 0.006 0.000 1.163 342 I CB 1.289 39.287 38.000 -0.003 0.000 1.316 342 I HN 0.203 nan 8.210 nan 0.000 0.454 343 L N 8.133 129.386 121.223 0.049 0.000 2.281 343 L HA 0.523 4.847 4.340 -0.026 0.000 0.285 343 L C -0.235 176.690 176.870 0.091 0.000 1.074 343 L CA -0.336 54.549 54.840 0.074 0.000 0.817 343 L CB 1.266 43.382 42.059 0.094 0.000 1.168 343 L HN 0.450 nan 8.230 nan 0.000 0.434 344 V N 2.029 122.010 119.914 0.111 0.000 3.113 344 V HA 0.826 4.931 4.120 -0.026 0.000 0.316 344 V C -0.126 176.117 176.094 0.247 0.000 1.125 344 V CA -0.946 61.443 62.300 0.148 0.000 1.026 344 V CB 1.711 33.605 31.823 0.119 0.000 1.080 344 V HN 0.791 nan 8.190 nan 0.000 0.444 345 A N 2.910 125.905 122.820 0.291 0.000 2.269 345 A HA 0.786 5.090 4.320 -0.026 0.000 0.302 345 A C -2.311 175.566 177.584 0.489 0.000 1.266 345 A CA -1.762 50.569 52.037 0.490 0.000 0.894 345 A CB -0.036 19.210 19.000 0.411 0.000 1.147 345 A HN 0.793 nan 8.150 nan 0.000 0.537 346 P HA 0.065 nan 4.420 nan 0.000 0.268 346 P C 1.059 178.659 177.300 0.500 0.000 1.205 346 P CA 0.354 63.673 63.100 0.365 0.000 0.771 346 P CB 0.977 32.825 31.700 0.248 0.000 0.858 347 G N 2.717 111.787 108.800 0.450 0.000 2.471 347 G HA2 -0.243 3.701 3.960 -0.026 0.000 0.219 347 G HA3 -0.243 3.701 3.960 -0.026 0.000 0.219 347 G C 1.477 176.678 174.900 0.502 0.000 1.125 347 G CA 0.529 46.022 45.100 0.655 0.000 0.775 347 G HN 0.535 nan 8.290 nan 0.000 0.548 348 K N 1.164 121.705 120.400 0.234 0.000 2.001 348 K HA -0.106 4.199 4.320 -0.026 0.000 0.214 348 K C -0.010 176.499 176.600 -0.153 0.000 1.050 348 K CA 1.618 57.936 56.287 0.052 0.000 0.934 348 K CB -0.557 31.946 32.500 0.005 0.000 0.718 348 K HN 0.239 nan 8.250 nan 0.000 0.443 349 P HA -0.155 nan 4.420 nan 0.000 0.223 349 P C 0.510 177.453 177.300 -0.595 0.000 1.144 349 P CA 1.199 63.807 63.100 -0.820 0.000 0.783 349 P CB -0.103 30.884 31.700 -1.189 0.000 0.771 350 F N -0.037 119.836 119.950 -0.129 0.000 2.780 350 F HA 0.360 4.871 4.527 -0.026 0.000 0.299 350 F C 1.723 177.466 175.800 -0.094 0.000 1.146 350 F CA 0.933 58.857 58.000 -0.126 0.000 1.428 350 F CB -0.367 38.564 39.000 -0.114 0.000 1.115 350 F HN 0.029 nan 8.300 nan 0.000 0.583 351 G N -0.176 108.664 108.800 0.066 0.000 2.340 351 G HA2 -0.087 3.857 3.960 -0.026 0.000 0.527 351 G HA3 -0.087 3.857 3.960 -0.026 0.000 0.527 351 G C 0.103 175.064 174.900 0.102 0.000 1.381 351 G CA -0.803 44.330 45.100 0.054 0.000 1.001 351 G HN -0.132 nan 8.290 nan 0.000 0.626 352 E N 0.056 120.306 120.200 0.084 0.000 2.333 352 E HA -0.081 4.254 4.350 -0.026 0.000 0.198 352 E C 1.940 178.634 176.600 0.157 0.000 1.007 352 E CA 0.793 57.254 56.400 0.101 0.000 0.845 352 E CB -0.049 29.695 29.700 0.074 0.000 0.766 352 E HN 0.424 nan 8.360 nan 0.000 0.507 353 N N 0.207 119.021 118.700 0.189 0.000 2.515 353 N HA -0.036 4.689 4.740 -0.026 0.000 0.185 353 N C 1.467 177.220 175.510 0.404 0.000 1.109 353 N CA 0.767 53.978 53.050 0.267 0.000 0.903 353 N CB 0.090 38.732 38.487 0.257 0.000 0.969 353 N HN 0.197 nan 8.380 nan 0.000 0.450 354 G N -0.344 108.699 108.800 0.405 0.000 3.088 354 G HA2 -0.092 3.852 3.960 -0.026 0.000 0.217 354 G HA3 -0.092 3.852 3.960 -0.026 0.000 0.217 354 G C 1.405 176.532 174.900 0.379 0.000 1.159 354 G CA -0.242 45.208 45.100 0.584 0.000 0.760 354 G HN 0.197 nan 8.290 nan 0.000 0.550 355 N N 1.148 120.005 118.700 0.262 0.000 2.192 355 N HA -0.098 4.627 4.740 -0.026 0.000 0.188 355 N C 1.601 177.172 175.510 0.102 0.000 1.013 355 N CA 0.830 53.975 53.050 0.158 0.000 0.863 355 N CB 0.033 38.588 38.487 0.113 0.000 0.990 355 N HN 0.173 nan 8.380 nan 0.000 0.430 356 R N -0.830 119.716 120.500 0.077 0.000 2.748 356 R HA 0.185 4.509 4.340 -0.026 0.000 0.395 356 R C -0.936 175.096 176.300 -0.446 0.000 1.128 356 R CA -0.121 55.894 56.100 -0.142 0.000 1.042 356 R CB 0.317 30.504 30.300 -0.188 0.000 1.392 356 R HN 0.213 nan 8.270 nan 0.000 0.582 357 Y N -0.642 119.487 120.300 -0.286 0.000 2.609 357 Y HA 0.454 4.989 4.550 -0.026 0.000 0.342 357 Y C 0.040 175.711 175.900 -0.383 0.000 1.058 357 Y CA -1.240 56.487 58.100 -0.622 0.000 1.055 357 Y CB 2.158 39.553 38.460 -1.774 0.000 1.292 357 Y HN -0.169 nan 8.280 nan 0.000 0.476 358 V N -0.690 119.167 119.914 -0.095 0.000 2.914 358 V HA 0.684 4.789 4.120 -0.026 0.000 0.314 358 V C -0.966 175.238 176.094 0.183 0.000 1.084 358 V CA -1.228 61.151 62.300 0.132 0.000 0.963 358 V CB 1.994 33.972 31.823 0.258 0.000 1.025 358 V HN 0.838 nan 8.190 nan 0.000 0.432 359 R N 2.473 123.145 120.500 0.287 0.000 2.346 359 R HA 0.735 5.060 4.340 -0.026 0.000 0.311 359 R C -1.344 175.060 176.300 0.173 0.000 0.983 359 R CA -0.680 55.557 56.100 0.228 0.000 0.880 359 R CB 1.280 31.552 30.300 -0.045 0.000 1.100 359 R HN 0.889 nan 8.270 nan 0.000 0.453 360 I N 2.607 123.287 120.570 0.183 0.000 2.410 360 I HA 0.111 4.266 4.170 -0.026 0.000 0.286 360 I C -0.121 176.060 176.117 0.108 0.000 1.009 360 I CA -0.457 60.915 61.300 0.119 0.000 1.111 360 I CB 2.049 40.104 38.000 0.091 0.000 1.262 360 I HN 0.515 nan 8.210 nan 0.000 0.443 361 S N 6.182 121.948 115.700 0.110 0.000 2.499 361 S HA 0.392 4.846 4.470 -0.026 0.000 0.275 361 S C 0.682 175.219 174.600 -0.106 0.000 1.257 361 S CA -0.457 57.785 58.200 0.069 0.000 1.050 361 S CB 0.560 63.826 63.200 0.110 0.000 0.937 361 S HN 0.570 nan 8.310 nan 0.000 0.490 362 L N 4.230 125.376 121.223 -0.128 0.000 2.629 362 L HA 0.301 4.625 4.340 -0.026 0.000 0.230 362 L C 1.420 178.279 176.870 -0.018 0.000 1.151 362 L CA -0.114 54.635 54.840 -0.152 0.000 0.924 362 L CB -0.251 41.728 42.059 -0.133 0.000 1.137 362 L HN 0.750 nan 8.230 nan 0.000 0.457 363 A N 1.201 124.075 122.820 0.090 0.000 3.135 363 A HA 0.601 4.906 4.320 -0.026 0.000 0.253 363 A C -0.077 177.537 177.584 0.049 0.000 1.638 363 A CA 0.039 52.185 52.037 0.182 0.000 1.295 363 A CB -0.536 18.559 19.000 0.160 0.000 1.106 363 A HN 0.305 nan 8.150 nan 0.000 0.648 364 L N -1.078 120.126 121.223 -0.032 0.000 2.479 364 L HA 0.358 4.683 4.340 -0.026 0.000 0.255 364 L C -0.819 176.015 176.870 -0.059 0.000 1.026 364 L CA -1.325 53.498 54.840 -0.027 0.000 0.842 364 L CB 1.165 43.209 42.059 -0.024 0.000 1.444 364 L HN 0.053 nan 8.230 nan 0.000 0.409 365 D N 1.310 121.692 120.400 -0.031 0.000 3.277 365 D HA -0.163 4.461 4.640 -0.026 0.000 0.203 365 D C 0.485 176.750 176.300 -0.058 0.000 1.057 365 D CA 0.801 54.780 54.000 -0.034 0.000 0.751 365 D CB 0.556 41.349 40.800 -0.011 0.000 1.155 365 D HN 0.521 nan 8.370 nan 0.000 0.536 366 D N 1.876 122.233 120.400 -0.073 0.000 2.407 366 D HA -0.107 4.518 4.640 -0.026 0.000 0.234 366 D C 1.237 177.514 176.300 -0.039 0.000 1.029 366 D CA 0.757 54.710 54.000 -0.080 0.000 0.937 366 D CB 0.581 41.329 40.800 -0.086 0.000 0.882 366 D HN 0.559 nan 8.370 nan 0.000 0.531 367 Q N -0.256 119.530 119.800 -0.023 0.000 2.304 367 Q HA 0.060 4.385 4.340 -0.026 0.000 0.199 367 Q C 1.816 177.821 176.000 0.008 0.000 0.997 367 Q CA -0.439 55.361 55.803 -0.004 0.000 0.846 367 Q CB -0.159 28.579 28.738 -0.001 0.000 1.004 367 Q HN -0.207 nan 8.270 nan 0.000 0.555 368 K N 0.782 121.188 120.400 0.010 0.000 2.209 368 K HA -0.282 4.023 4.320 -0.026 0.000 0.220 368 K C 1.861 178.483 176.600 0.037 0.000 1.002 368 K CA 2.045 58.344 56.287 0.020 0.000 0.947 368 K CB -0.676 31.830 32.500 0.010 0.000 0.891 368 K HN 0.076 nan 8.250 nan 0.000 0.476 369 L N 1.019 122.256 121.223 0.023 0.000 2.129 369 L HA -0.250 4.075 4.340 -0.026 0.000 0.212 369 L C 1.748 178.719 176.870 0.168 0.000 1.087 369 L CA 1.897 56.773 54.840 0.060 0.000 0.757 369 L CB -0.579 41.470 42.059 -0.016 0.000 0.896 369 L HN 0.335 nan 8.230 nan 0.000 0.434 370 D N -1.235 119.222 120.400 0.095 0.000 2.123 370 D HA -0.177 4.448 4.640 -0.026 0.000 0.200 370 D C 2.043 178.381 176.300 0.064 0.000 0.976 370 D CA 0.939 54.984 54.000 0.076 0.000 0.831 370 D CB 0.051 40.873 40.800 0.036 0.000 0.974 370 D HN 0.471 nan 8.370 nan 0.000 0.469 371 E N 0.755 120.990 120.200 0.058 0.000 2.106 371 E HA -0.114 4.221 4.350 -0.026 0.000 0.192 371 E C 1.996 178.637 176.600 0.068 0.000 0.984 371 E CA 0.792 57.221 56.400 0.049 0.000 0.806 371 E CB 0.084 29.808 29.700 0.039 0.000 0.750 371 E HN 0.124 nan 8.360 nan 0.000 0.458 372 A N 1.069 123.954 122.820 0.109 0.000 1.972 372 A HA -0.094 4.211 4.320 -0.026 0.000 0.219 372 A C 2.315 180.012 177.584 0.187 0.000 1.169 372 A CA 1.630 53.760 52.037 0.156 0.000 0.635 372 A CB -0.571 18.544 19.000 0.191 0.000 0.810 372 A HN 0.396 nan 8.150 nan 0.000 0.446 373 A N 0.176 123.096 122.820 0.167 0.000 1.873 373 A HA -0.059 4.246 4.320 -0.026 0.000 0.215 373 A C 2.091 179.626 177.584 -0.082 0.000 1.186 373 A CA 1.486 53.467 52.037 -0.093 0.000 0.616 373 A CB -0.597 18.296 19.000 -0.178 0.000 0.823 373 A HN 0.485 nan 8.150 nan 0.000 0.442 374 I N -0.915 119.643 120.570 -0.020 0.000 2.286 374 I HA -0.255 3.899 4.170 -0.026 0.000 0.248 374 I C 2.753 178.881 176.117 0.018 0.000 1.115 374 I CA 1.154 62.450 61.300 -0.007 0.000 1.392 374 I CB -0.404 37.599 38.000 0.005 0.000 1.065 374 I HN 0.298 nan 8.210 nan 0.000 0.418 375 R N 0.746 121.266 120.500 0.033 0.000 2.083 375 R HA -0.149 4.175 4.340 -0.026 0.000 0.237 375 R C 2.354 178.693 176.300 0.065 0.000 1.137 375 R CA 1.396 57.523 56.100 0.045 0.000 0.951 375 R CB -0.433 29.892 30.300 0.042 0.000 0.851 375 R HN 0.346 nan 8.270 nan 0.000 0.434 376 L N 0.221 121.480 121.223 0.060 0.000 2.093 376 L HA -0.141 4.184 4.340 -0.026 0.000 0.208 376 L C 2.684 179.599 176.870 0.076 0.000 1.085 376 L CA 1.626 56.517 54.840 0.085 0.000 0.755 376 L CB -0.736 41.365 42.059 0.069 0.000 0.904 376 L HN 0.400 nan 8.230 nan 0.000 0.435 377 T N -3.727 110.836 114.554 0.015 0.000 2.915 377 T HA -0.211 4.124 4.350 -0.026 0.000 0.269 377 T C 1.710 176.460 174.700 0.083 0.000 1.071 377 T CA 0.875 62.986 62.100 0.017 0.000 1.132 377 T CB -0.281 68.571 68.868 -0.028 0.000 0.878 377 T HN 0.243 nan 8.240 nan 0.000 0.479 378 E N 1.348 121.612 120.200 0.106 0.000 2.267 378 E HA -0.074 4.260 4.350 -0.026 0.000 0.197 378 E C 1.594 178.361 176.600 0.278 0.000 0.998 378 E CA 0.718 57.218 56.400 0.167 0.000 0.830 378 E CB -0.237 29.549 29.700 0.143 0.000 0.751 378 E HN 0.629 nan 8.360 nan 0.000 0.491 379 L N -0.236 121.113 121.223 0.210 0.000 2.611 379 L HA 0.153 4.478 4.340 -0.026 0.000 0.229 379 L C 2.253 179.138 176.870 0.025 0.000 1.137 379 L CA 0.225 55.125 54.840 0.101 0.000 0.901 379 L CB -0.142 42.023 42.059 0.177 0.000 1.098 379 L HN 0.004 nan 8.230 nan 0.000 0.456 380 A N 0.931 123.845 122.820 0.156 0.000 1.948 380 A HA -0.283 4.022 4.320 -0.026 0.000 0.220 380 A C 2.129 179.801 177.584 0.147 0.000 1.177 380 A CA 2.054 54.191 52.037 0.167 0.000 0.636 380 A CB -0.828 18.244 19.000 0.122 0.000 0.815 380 A HN 0.665 nan 8.150 nan 0.000 0.449 381 Y N -0.870 119.492 120.300 0.104 0.000 2.315 381 Y HA -0.058 4.477 4.550 -0.026 0.000 0.288 381 Y C 1.609 177.521 175.900 0.021 0.000 1.154 381 Y CA 1.249 59.385 58.100 0.060 0.000 1.229 381 Y CB -0.714 37.774 38.460 0.047 0.000 0.980 381 Y HN 0.165 nan 8.280 nan 0.000 0.540 382 L N -1.033 119.782 121.223 -0.679 0.000 2.291 382 L HA -0.133 4.192 4.340 -0.026 0.000 0.214 382 L C 1.444 178.018 176.870 -0.494 0.000 1.120 382 L CA 1.042 55.481 54.840 -0.669 0.000 0.799 382 L CB -0.442 41.053 42.059 -0.939 0.000 0.925 382 L HN 0.259 nan 8.230 nan 0.000 0.446 383 Y N -0.358 119.807 120.300 -0.226 0.000 2.500 383 Y HA 0.067 4.602 4.550 -0.026 0.000 0.270 383 Y C 1.446 177.285 175.900 -0.102 0.000 1.134 383 Y CA -0.486 57.512 58.100 -0.170 0.000 1.293 383 Y CB -0.047 38.320 38.460 -0.154 0.000 1.063 383 Y HN 0.148 nan 8.280 nan 0.000 0.534 384 E N 0.000 120.233 120.200 0.054 0.000 2.725 384 E HA 0.000 4.335 4.350 -0.026 0.000 0.291 384 E CA 0.000 56.423 56.400 0.039 0.000 0.976 384 E CB 0.000 29.732 29.700 0.053 0.000 0.812 384 E HN 0.000 nan 8.360 nan 0.000 0.440