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 1sxj_1_C DATA FIRST_RESID 12 DATA SEQUENCE NLPWVEKYRP ETLDEVYGQN EVITTVRKFV DEGKLPHLLF YGPPGTGKTS DATA SEQUENCE TIVALAREIY GKNYSNMVLE LNASDDRGID VVRNQIKDFA STRQIFSKGF DATA SEQUENCE KLIILDEADA MTNAAQNALR RVIERYTKNT RFCVLANYAH KLTPALLSQC DATA SEQUENCE TRFRFQPLPQ EAIERRIANV LVHEKLKLSP NAEKALIELS NGDMRRVLNV DATA SEQUENCE LQSCKATLDN PDEDEISDDV IYECCGAPRP SDLKAVLKSI LEDDWGTAHY DATA SEQUENCE TLNKVRSAKG LALIDLIEGI VKILEDYELQ NEETRVHLLT KLADIEYSIS DATA SEQUENCE KGGNDQIQGS AVIGAIKASF EN 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.529 175.510 0.032 0.000 1.280 12 N CA 0.000 53.064 53.050 0.024 0.000 0.885 12 N CB 0.000 38.497 38.487 0.016 0.000 1.341 13 L N 3.052 124.287 121.223 0.020 0.000 2.640 13 L HA 0.050 4.387 4.340 -0.006 0.000 0.280 13 L C -1.871 175.045 176.870 0.075 0.000 1.229 13 L CA -0.474 54.382 54.840 0.027 0.000 0.919 13 L CB -0.358 41.701 42.059 0.000 0.000 1.168 13 L HN -0.255 nan 8.230 nan 0.000 0.496 14 P HA -0.073 nan 4.420 nan 0.000 0.263 14 P C 0.051 177.483 177.300 0.219 0.000 1.195 14 P CA -0.203 62.953 63.100 0.093 0.000 0.762 14 P CB 0.359 32.077 31.700 0.029 0.000 0.799 15 W N 2.733 124.034 121.300 0.002 0.000 2.207 15 W HA -0.265 4.392 4.660 -0.005 0.000 0.335 15 W C 1.992 178.561 176.519 0.082 0.000 1.370 15 W CA 1.175 58.552 57.345 0.054 0.000 1.396 15 W CB -2.162 27.394 29.460 0.159 0.000 1.095 15 W HN 0.147 nan 8.180 nan 0.000 0.490 16 V N -0.089 120.004 119.914 0.298 0.000 2.370 16 V HA -0.301 3.815 4.120 -0.006 0.000 0.252 16 V C 2.304 178.476 176.094 0.131 0.000 1.068 16 V CA 2.440 64.849 62.300 0.183 0.000 1.061 16 V CB -0.673 31.218 31.823 0.113 0.000 0.656 16 V HN 0.168 nan 8.190 nan 0.000 0.455 17 E N -0.555 119.706 120.200 0.100 0.000 2.162 17 E HA -0.045 4.302 4.350 -0.006 0.000 0.193 17 E C 2.173 178.777 176.600 0.006 0.000 0.953 17 E CA 0.397 56.827 56.400 0.050 0.000 0.849 17 E CB -0.139 29.580 29.700 0.032 0.000 0.810 17 E HN 0.575 nan 8.360 nan 0.000 0.470 18 K N 0.431 120.812 120.400 -0.031 0.000 2.059 18 K HA -0.187 4.130 4.320 -0.006 0.000 0.212 18 K C 0.650 177.035 176.600 -0.358 0.000 1.050 18 K CA 1.424 57.574 56.287 -0.229 0.000 0.927 18 K CB -0.147 32.142 32.500 -0.351 0.000 0.714 18 K HN 0.066 nan 8.250 nan 0.000 0.447 19 Y N 0.937 121.216 120.300 -0.035 0.000 2.801 19 Y HA 0.162 4.709 4.550 -0.006 0.000 0.340 19 Y C 0.028 175.914 175.900 -0.024 0.000 1.088 19 Y CA -0.381 57.678 58.100 -0.069 0.000 1.444 19 Y CB -0.088 38.303 38.460 -0.115 0.000 1.251 19 Y HN 0.022 nan 8.280 nan 0.000 0.522 20 R N 1.735 122.281 120.500 0.076 0.000 2.267 20 R HA 0.260 4.596 4.340 -0.006 0.000 0.319 20 R C -2.678 173.661 176.300 0.065 0.000 1.067 20 R CA -1.623 54.519 56.100 0.071 0.000 0.936 20 R CB 0.287 30.611 30.300 0.040 0.000 1.006 20 R HN 0.013 nan 8.270 nan 0.000 0.452 21 P HA -0.128 nan 4.420 nan 0.000 0.259 21 P C -0.578 176.745 177.300 0.039 0.000 1.155 21 P CA 0.699 63.845 63.100 0.078 0.000 0.759 21 P CB 0.541 32.295 31.700 0.090 0.000 0.753 22 E N 0.584 120.797 120.200 0.021 0.000 2.250 22 E HA -0.006 4.341 4.350 -0.006 0.000 0.192 22 E C 0.773 177.368 176.600 -0.009 0.000 0.986 22 E CA 0.789 57.186 56.400 -0.005 0.000 0.849 22 E CB 0.201 29.892 29.700 -0.014 0.000 0.797 22 E HN 0.587 nan 8.360 nan 0.000 0.482 23 T N -3.389 111.164 114.554 -0.001 0.000 2.865 23 T HA 0.334 4.680 4.350 -0.006 0.000 0.294 23 T C 0.882 175.579 174.700 -0.005 0.000 1.119 23 T CA -0.789 61.307 62.100 -0.006 0.000 1.007 23 T CB 1.007 69.866 68.868 -0.016 0.000 1.225 23 T HN -0.103 nan 8.240 nan 0.000 0.515 24 L N 0.313 121.531 121.223 -0.008 0.000 2.079 24 L HA -0.067 4.270 4.340 -0.006 0.000 0.210 24 L C 2.012 178.844 176.870 -0.064 0.000 1.081 24 L CA 1.458 56.286 54.840 -0.021 0.000 0.752 24 L CB -0.505 41.543 42.059 -0.018 0.000 0.896 24 L HN 0.726 nan 8.230 nan 0.000 0.433 25 D N 0.031 120.388 120.400 -0.072 0.000 2.378 25 D HA -0.133 4.504 4.640 -0.006 0.000 0.222 25 D C 1.375 177.575 176.300 -0.166 0.000 0.980 25 D CA 0.866 54.797 54.000 -0.115 0.000 0.907 25 D CB 0.077 40.824 40.800 -0.087 0.000 0.899 25 D HN 0.542 nan 8.370 nan 0.000 0.527 26 E N 0.165 120.301 120.200 -0.106 0.000 2.481 26 E HA 0.088 4.434 4.350 -0.006 0.000 0.198 26 E C -0.003 176.577 176.600 -0.033 0.000 1.027 26 E CA -0.107 56.248 56.400 -0.075 0.000 0.900 26 E CB 1.288 31.010 29.700 0.036 0.000 0.993 26 E HN -0.032 nan 8.360 nan 0.000 0.482 27 V N 1.925 121.789 119.914 -0.082 0.000 2.461 27 V HA 0.114 4.231 4.120 -0.006 0.000 0.275 27 V C -0.460 175.581 176.094 -0.088 0.000 1.047 27 V CA -0.227 62.080 62.300 0.013 0.000 0.955 27 V CB -0.033 31.792 31.823 0.003 0.000 0.988 27 V HN 0.098 nan 8.190 nan 0.000 0.471 28 Y N 2.044 122.323 120.300 -0.035 0.000 2.323 28 Y HA 0.557 5.104 4.550 -0.005 0.000 0.331 28 Y C 1.329 177.192 175.900 -0.063 0.000 1.092 28 Y CA 0.327 58.398 58.100 -0.048 0.000 1.150 28 Y CB 1.705 40.141 38.460 -0.040 0.000 1.200 28 Y HN 0.844 nan 8.280 nan 0.000 0.472 29 G N 2.292 111.117 108.800 0.042 0.000 2.160 29 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.251 29 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.251 29 G C 0.165 174.998 174.900 -0.112 0.000 1.008 29 G CA -0.003 45.085 45.100 -0.019 0.000 0.724 29 G HN 0.523 nan 8.290 nan 0.000 0.514 30 Q N -0.924 118.767 119.800 -0.181 0.000 2.089 30 Q HA 0.214 4.551 4.340 -0.006 0.000 0.248 30 Q C 1.495 177.307 176.000 -0.313 0.000 0.828 30 Q CA -0.156 55.439 55.803 -0.348 0.000 1.102 30 Q CB -0.062 28.341 28.738 -0.558 0.000 1.221 30 Q HN 0.459 nan 8.270 nan 0.000 0.455 31 N N 1.820 120.395 118.700 -0.208 0.000 2.036 31 N HA -0.212 4.525 4.740 -0.006 0.000 0.195 31 N C 1.315 176.719 175.510 -0.175 0.000 1.037 31 N CA 1.684 54.628 53.050 -0.177 0.000 0.855 31 N CB 0.103 38.511 38.487 -0.133 0.000 1.033 31 N HN 0.348 nan 8.380 nan 0.000 0.423 32 E N -0.323 119.783 120.200 -0.156 0.000 2.219 32 E HA -0.166 4.180 4.350 -0.006 0.000 0.198 32 E C 1.649 178.167 176.600 -0.137 0.000 0.998 32 E CA 0.936 57.265 56.400 -0.118 0.000 0.818 32 E CB 0.034 29.685 29.700 -0.082 0.000 0.741 32 E HN 0.210 nan 8.360 nan 0.000 0.477 33 V N 1.126 120.892 119.914 -0.247 0.000 2.331 33 V HA -0.196 3.920 4.120 -0.006 0.000 0.242 33 V C 2.210 178.094 176.094 -0.351 0.000 1.034 33 V CA 0.946 63.032 62.300 -0.357 0.000 1.027 33 V CB -0.315 31.114 31.823 -0.657 0.000 0.667 33 V HN 0.235 nan 8.190 nan 0.000 0.457 34 I N 0.988 121.382 120.570 -0.292 0.000 2.151 34 I HA -0.261 3.906 4.170 -0.006 0.000 0.243 34 I C 2.561 178.587 176.117 -0.152 0.000 1.080 34 I CA 2.268 63.452 61.300 -0.194 0.000 1.339 34 I CB -1.880 36.022 38.000 -0.162 0.000 1.039 34 I HN 0.361 nan 8.210 nan 0.000 0.409 35 T N 0.438 114.903 114.554 -0.149 0.000 2.708 35 T HA -0.151 4.195 4.350 -0.006 0.000 0.266 35 T C 1.928 176.540 174.700 -0.146 0.000 1.037 35 T CA 2.132 64.157 62.100 -0.124 0.000 1.146 35 T CB -0.567 68.234 68.868 -0.111 0.000 0.865 35 T HN 0.352 nan 8.240 nan 0.000 0.435 36 T N 2.045 116.491 114.554 -0.181 0.000 2.708 36 T HA -0.082 4.265 4.350 -0.006 0.000 0.266 36 T C 2.238 176.772 174.700 -0.276 0.000 1.037 36 T CA 1.056 62.997 62.100 -0.266 0.000 1.146 36 T CB -0.637 68.143 68.868 -0.147 0.000 0.865 36 T HN 0.141 nan 8.240 nan 0.000 0.435 37 V N 1.570 121.368 119.914 -0.194 0.000 2.233 37 V HA -0.231 3.886 4.120 -0.006 0.000 0.247 37 V C 2.656 178.795 176.094 0.075 0.000 1.050 37 V CA 1.777 64.071 62.300 -0.009 0.000 1.010 37 V CB -0.592 31.196 31.823 -0.058 0.000 0.637 37 V HN 0.382 nan 8.190 nan 0.000 0.444 38 R N -0.183 120.318 120.500 0.001 0.000 2.105 38 R HA -0.187 4.150 4.340 -0.006 0.000 0.239 38 R C 2.434 178.753 176.300 0.032 0.000 1.135 38 R CA 1.590 57.702 56.100 0.019 0.000 0.967 38 R CB -0.336 29.954 30.300 -0.018 0.000 0.861 38 R HN 0.527 nan 8.270 nan 0.000 0.442 39 K N -0.146 120.241 120.400 -0.021 0.000 2.057 39 K HA -0.116 4.201 4.320 -0.006 0.000 0.207 39 K C 1.954 178.609 176.600 0.093 0.000 1.049 39 K CA 1.364 57.638 56.287 -0.022 0.000 0.931 39 K CB -0.188 32.236 32.500 -0.126 0.000 0.714 39 K HN 0.162 nan 8.250 nan 0.000 0.440 40 F N 0.837 120.808 119.950 0.035 0.000 2.126 40 F HA -0.283 4.241 4.527 -0.006 0.000 0.299 40 F C 2.430 178.260 175.800 0.050 0.000 1.096 40 F CA 1.022 59.052 58.000 0.050 0.000 1.255 40 F CB -0.250 38.789 39.000 0.066 0.000 0.997 40 F HN -0.079 nan 8.300 nan 0.000 0.479 41 V N -2.420 117.647 119.914 0.254 0.000 2.358 41 V HA -0.256 3.861 4.120 -0.006 0.000 0.246 41 V C 1.944 178.118 176.094 0.132 0.000 1.047 41 V CA 2.235 64.641 62.300 0.177 0.000 1.035 41 V CB -0.789 31.114 31.823 0.133 0.000 0.658 41 V HN 0.330 nan 8.190 nan 0.000 0.452 42 D N 0.521 120.983 120.400 0.103 0.000 2.264 42 D HA -0.214 4.423 4.640 -0.006 0.000 0.208 42 D C 2.002 178.349 176.300 0.079 0.000 0.966 42 D CA 1.540 55.581 54.000 0.069 0.000 0.864 42 D CB 0.118 40.944 40.800 0.044 0.000 0.933 42 D HN 0.783 nan 8.370 nan 0.000 0.499 43 E N -0.769 119.499 120.200 0.113 0.000 2.476 43 E HA 0.185 4.532 4.350 -0.006 0.000 0.196 43 E C 0.802 177.471 176.600 0.115 0.000 1.029 43 E CA 0.421 56.889 56.400 0.112 0.000 0.896 43 E CB -0.051 29.731 29.700 0.138 0.000 1.012 43 E HN 0.231 nan 8.360 nan 0.000 0.475 44 G N 2.277 111.151 108.800 0.123 0.000 2.305 44 G HA2 -0.316 3.641 3.960 -0.006 0.000 0.287 44 G HA3 -0.316 3.641 3.960 -0.006 0.000 0.287 44 G C 0.267 175.209 174.900 0.070 0.000 1.036 44 G CA 0.819 45.989 45.100 0.116 0.000 0.887 44 G HN 0.318 nan 8.290 nan 0.000 0.505 45 K N -0.861 119.572 120.400 0.056 0.000 2.826 45 K HA 0.284 4.601 4.320 -0.006 0.000 0.206 45 K C 0.253 176.660 176.600 -0.321 0.000 1.116 45 K CA -0.819 55.429 56.287 -0.065 0.000 1.045 45 K CB 0.873 33.398 32.500 0.042 0.000 0.758 45 K HN 0.223 nan 8.250 nan 0.000 0.465 46 L N 4.114 125.183 121.223 -0.257 0.000 2.530 46 L HA 0.123 4.460 4.340 -0.006 0.000 0.273 46 L C -2.172 174.412 176.870 -0.477 0.000 1.141 46 L CA -1.301 53.318 54.840 -0.367 0.000 0.905 46 L CB 0.018 41.954 42.059 -0.205 0.000 1.202 46 L HN 0.100 nan 8.230 nan 0.000 0.473 47 P HA 0.174 nan 4.420 nan 0.000 0.284 47 P C -0.744 176.401 177.300 -0.258 0.000 1.292 47 P CA -0.558 62.305 63.100 -0.395 0.000 0.800 47 P CB 0.602 32.103 31.700 -0.332 0.000 1.188 48 H N -0.299 118.740 119.070 -0.052 0.000 2.815 48 H HA 0.235 4.787 4.556 -0.006 0.000 0.350 48 H C 0.134 175.496 175.328 0.055 0.000 1.080 48 H CA 0.490 56.548 56.048 0.016 0.000 1.433 48 H CB 0.080 29.857 29.762 0.026 0.000 1.432 48 H HN 0.244 nan 8.280 nan 0.000 0.592 49 L N 3.808 125.138 121.223 0.178 0.000 2.346 49 L HA 0.332 4.668 4.340 -0.006 0.000 0.274 49 L C -0.240 176.685 176.870 0.091 0.000 1.007 49 L CA -0.690 54.246 54.840 0.159 0.000 0.818 49 L CB 2.194 44.233 42.059 -0.035 0.000 1.284 49 L HN 0.252 nan 8.230 nan 0.000 0.424 50 L N 3.286 124.656 121.223 0.246 0.000 2.372 50 L HA 0.501 4.838 4.340 -0.006 0.000 0.273 50 L C -1.656 175.576 176.870 0.602 0.000 0.989 50 L CA -0.156 54.840 54.840 0.260 0.000 0.841 50 L CB 1.483 43.655 42.059 0.189 0.000 1.225 50 L HN 0.377 nan 8.230 nan 0.000 0.414 51 F N 6.618 126.740 119.950 0.286 0.000 2.334 51 F HA 0.418 4.942 4.527 -0.006 0.000 0.367 51 F C 0.082 175.963 175.800 0.136 0.000 1.115 51 F CA -1.017 57.112 58.000 0.215 0.000 1.116 51 F CB 0.491 39.422 39.000 -0.116 0.000 1.230 51 F HN 0.407 nan 8.300 nan 0.000 0.484 52 Y N 0.475 120.922 120.300 0.246 0.000 2.485 52 Y HA 0.972 5.519 4.550 -0.006 0.000 0.345 52 Y C -0.100 175.867 175.900 0.112 0.000 0.998 52 Y CA -1.254 56.909 58.100 0.105 0.000 1.059 52 Y CB 2.225 40.747 38.460 0.104 0.000 1.234 52 Y HN 0.708 nan 8.280 nan 0.000 0.461 53 G N 1.908 110.719 108.800 0.018 0.000 2.322 53 G HA2 0.443 4.399 3.960 -0.006 0.000 0.295 53 G HA3 0.443 4.399 3.960 -0.006 0.000 0.295 53 G C -3.541 171.324 174.900 -0.058 0.000 1.369 53 G CA -1.346 43.734 45.100 -0.035 0.000 0.821 53 G HN 0.478 nan 8.290 nan 0.000 0.536 54 P HA 0.403 nan 4.420 nan 0.000 0.289 54 P C -2.583 174.690 177.300 -0.044 0.000 1.299 54 P CA -1.241 61.828 63.100 -0.052 0.000 0.766 54 P CB -0.000 31.707 31.700 0.012 0.000 1.226 55 P HA 0.116 nan 4.420 nan 0.000 0.269 55 P C 0.162 177.468 177.300 0.010 0.000 1.209 55 P CA 0.904 63.995 63.100 -0.016 0.000 0.776 55 P CB -0.114 31.584 31.700 -0.003 0.000 0.876 56 G N 2.083 110.891 108.800 0.014 0.000 2.372 56 G HA2 -0.229 3.728 3.960 -0.006 0.000 0.290 56 G HA3 -0.229 3.728 3.960 -0.006 0.000 0.290 56 G C 0.434 175.366 174.900 0.053 0.000 0.965 56 G CA 0.572 45.693 45.100 0.034 0.000 1.263 56 G HN 0.523 nan 8.290 nan 0.000 0.498 57 T N -1.488 113.109 114.554 0.071 0.000 3.004 57 T HA 0.469 4.816 4.350 -0.006 0.000 0.266 57 T C 1.884 176.726 174.700 0.236 0.000 0.986 57 T CA 1.029 63.212 62.100 0.138 0.000 0.902 57 T CB 0.876 69.844 68.868 0.167 0.000 1.118 57 T HN 2.010 nan 8.240 nan 0.000 0.522 58 G N 2.006 110.904 108.800 0.165 0.000 2.175 58 G HA2 -0.218 3.739 3.960 -0.006 0.000 0.182 58 G HA3 -0.218 3.739 3.960 -0.006 0.000 0.182 58 G C 0.844 175.821 174.900 0.128 0.000 1.003 58 G CA 0.233 45.455 45.100 0.203 0.000 0.666 58 G HN 0.392 nan 8.290 nan 0.000 0.506 59 K N -0.125 120.144 120.400 -0.217 0.000 1.991 59 K HA -0.086 4.230 4.320 -0.006 0.000 0.212 59 K C 2.571 179.124 176.600 -0.080 0.000 1.049 59 K CA 2.053 58.011 56.287 -0.547 0.000 0.932 59 K CB -0.380 31.799 32.500 -0.535 0.000 0.717 59 K HN 0.307 nan 8.250 nan 0.000 0.441 60 T N 0.883 115.426 114.554 -0.019 0.000 2.746 60 T HA -0.098 4.248 4.350 -0.006 0.000 0.267 60 T C 2.095 176.845 174.700 0.085 0.000 1.039 60 T CA 1.437 63.566 62.100 0.047 0.000 1.142 60 T CB -0.167 68.720 68.868 0.031 0.000 0.866 60 T HN 0.161 nan 8.240 nan 0.000 0.444 61 S N 1.285 117.033 115.700 0.080 0.000 2.359 61 S HA -0.151 4.316 4.470 -0.006 0.000 0.224 61 S C 2.396 177.071 174.600 0.125 0.000 1.035 61 S CA 1.686 59.942 58.200 0.093 0.000 1.018 61 S CB -0.791 62.468 63.200 0.099 0.000 0.876 61 S HN 0.560 nan 8.310 nan 0.000 0.448 62 T N 2.974 117.631 114.554 0.172 0.000 2.684 62 T HA -0.113 4.233 4.350 -0.006 0.000 0.267 62 T C 1.872 176.750 174.700 0.297 0.000 1.036 62 T CA 1.767 64.005 62.100 0.230 0.000 1.148 62 T CB -0.582 68.465 68.868 0.299 0.000 0.863 62 T HN 0.517 nan 8.240 nan 0.000 0.436 63 I N 0.829 121.614 120.570 0.358 0.000 2.353 63 I HA -0.004 4.163 4.170 -0.006 0.000 0.248 63 I C 2.351 178.601 176.117 0.221 0.000 1.119 63 I CA 0.487 61.967 61.300 0.300 0.000 1.417 63 I CB -1.479 36.633 38.000 0.188 0.000 1.078 63 I HN 0.005 nan 8.210 nan 0.000 0.421 64 V N 1.781 121.802 119.914 0.178 0.000 2.255 64 V HA -0.307 3.809 4.120 -0.006 0.000 0.247 64 V C 2.964 179.114 176.094 0.093 0.000 1.051 64 V CA 2.288 64.672 62.300 0.140 0.000 1.018 64 V CB -1.447 30.422 31.823 0.076 0.000 0.641 64 V HN 0.594 nan 8.190 nan 0.000 0.445 65 A N -0.254 122.617 122.820 0.084 0.000 1.877 65 A HA -0.213 4.104 4.320 -0.006 0.000 0.216 65 A C 2.183 179.818 177.584 0.084 0.000 1.186 65 A CA 2.163 54.233 52.037 0.055 0.000 0.620 65 A CB -0.684 18.349 19.000 0.054 0.000 0.822 65 A HN 0.459 nan 8.150 nan 0.000 0.443 66 L N -0.193 121.110 121.223 0.135 0.000 2.042 66 L HA -0.138 4.198 4.340 -0.006 0.000 0.210 66 L C 2.645 179.606 176.870 0.150 0.000 1.076 66 L CA 2.295 57.219 54.840 0.140 0.000 0.749 66 L CB -0.688 41.491 42.059 0.200 0.000 0.893 66 L HN 0.360 nan 8.230 nan 0.000 0.432 67 A N -0.645 122.313 122.820 0.232 0.000 1.898 67 A HA -0.173 4.143 4.320 -0.006 0.000 0.216 67 A C 2.390 180.194 177.584 0.367 0.000 1.181 67 A CA 1.539 53.808 52.037 0.386 0.000 0.620 67 A CB -0.475 18.889 19.000 0.607 0.000 0.819 67 A HN 0.485 nan 8.150 nan 0.000 0.442 68 R N -0.708 119.891 120.500 0.166 0.000 2.096 68 R HA -0.191 4.146 4.340 -0.006 0.000 0.229 68 R C 2.316 178.659 176.300 0.072 0.000 1.134 68 R CA 1.650 57.779 56.100 0.049 0.000 0.917 68 R CB -0.639 29.613 30.300 -0.080 0.000 0.832 68 R HN 0.769 nan 8.270 nan 0.000 0.430 69 E N 0.761 120.981 120.200 0.033 0.000 2.197 69 E HA -0.262 4.085 4.350 -0.006 0.000 0.205 69 E C 1.886 178.471 176.600 -0.025 0.000 1.029 69 E CA 1.761 58.166 56.400 0.008 0.000 0.828 69 E CB -0.130 29.575 29.700 0.008 0.000 0.737 69 E HN 0.372 nan 8.360 nan 0.000 0.464 70 I N -1.013 119.514 120.570 -0.071 0.000 2.277 70 I HA -0.208 3.959 4.170 -0.006 0.000 0.243 70 I C 1.491 177.381 176.117 -0.379 0.000 1.094 70 I CA 1.055 62.181 61.300 -0.289 0.000 1.393 70 I CB -0.115 37.575 38.000 -0.517 0.000 1.078 70 I HN 0.177 nan 8.210 nan 0.000 0.417 71 Y N 0.099 120.453 120.300 0.089 0.000 2.442 71 Y HA 0.321 4.868 4.550 -0.006 0.000 0.250 71 Y C 1.879 177.833 175.900 0.091 0.000 1.113 71 Y CA 0.304 58.455 58.100 0.086 0.000 1.273 71 Y CB 0.181 38.710 38.460 0.115 0.000 1.138 71 Y HN 0.252 nan 8.280 nan 0.000 0.522 72 G N 1.374 110.291 108.800 0.196 0.000 2.846 72 G HA2 -0.422 3.534 3.960 -0.006 0.000 0.317 72 G HA3 -0.422 3.534 3.960 -0.006 0.000 0.317 72 G C 1.185 176.156 174.900 0.118 0.000 1.210 72 G CA 1.093 46.262 45.100 0.115 0.000 0.972 72 G HN 0.358 nan 8.290 nan 0.000 0.567 73 K N 0.818 121.276 120.400 0.097 0.000 2.348 73 K HA 0.178 4.495 4.320 -0.006 0.000 0.194 73 K C 1.583 178.219 176.600 0.060 0.000 1.052 73 K CA 0.244 56.567 56.287 0.060 0.000 1.004 73 K CB 0.138 32.639 32.500 0.002 0.000 0.873 73 K HN 0.304 nan 8.250 nan 0.000 0.523 74 N N 0.991 119.733 118.700 0.071 0.000 2.575 74 N HA -0.118 4.618 4.740 -0.006 0.000 0.192 74 N C 1.031 176.568 175.510 0.045 0.000 1.200 74 N CA 0.450 53.502 53.050 0.005 0.000 0.897 74 N CB -0.071 38.469 38.487 0.090 0.000 0.990 74 N HN 0.227 nan 8.380 nan 0.000 0.449 75 Y N 2.878 123.181 120.300 0.006 0.000 1.940 75 Y HA -0.390 4.156 4.550 -0.006 0.000 0.250 75 Y C 2.633 178.490 175.900 -0.071 0.000 1.132 75 Y CA 2.586 60.685 58.100 -0.002 0.000 1.079 75 Y CB -0.828 37.656 38.460 0.040 0.000 0.940 75 Y HN 0.196 nan 8.280 nan 0.000 0.490 76 S N 0.005 115.713 115.700 0.012 0.000 2.423 76 S HA -0.244 4.222 4.470 -0.006 0.000 0.238 76 S C 1.441 175.959 174.600 -0.138 0.000 1.028 76 S CA 1.697 59.832 58.200 -0.108 0.000 1.000 76 S CB -0.597 62.622 63.200 0.031 0.000 0.797 76 S HN 0.647 nan 8.310 nan 0.000 0.487 77 N N -0.192 118.445 118.700 -0.106 0.000 2.280 77 N HA 0.291 5.028 4.740 -0.006 0.000 0.192 77 N C 0.872 176.344 175.510 -0.064 0.000 1.109 77 N CA 0.367 53.380 53.050 -0.063 0.000 0.855 77 N CB 0.706 39.155 38.487 -0.064 0.000 0.974 77 N HN 0.460 nan 8.380 nan 0.000 0.482 78 M N -0.402 119.086 119.600 -0.187 0.000 2.249 78 M HA 0.237 4.714 4.480 -0.006 0.000 0.318 78 M C -0.802 175.315 176.300 -0.305 0.000 0.930 78 M CA 0.309 55.428 55.300 -0.301 0.000 1.080 78 M CB 1.160 33.381 32.600 -0.631 0.000 1.797 78 M HN -0.360 nan 8.290 nan 0.000 0.619 79 V N 1.528 121.211 119.914 -0.384 0.000 2.680 79 V HA 0.575 4.692 4.120 -0.006 0.000 0.309 79 V C -1.329 174.434 176.094 -0.553 0.000 1.052 79 V CA -0.894 61.135 62.300 -0.452 0.000 0.908 79 V CB 2.026 33.438 31.823 -0.685 0.000 1.001 79 V HN 0.131 nan 8.190 nan 0.000 0.431 80 L N 4.312 125.111 121.223 -0.707 0.000 2.342 80 L HA 0.656 4.993 4.340 -0.006 0.000 0.276 80 L C -0.517 176.072 176.870 -0.470 0.000 0.997 80 L CA 0.222 54.573 54.840 -0.815 0.000 0.838 80 L CB 1.346 42.501 42.059 -1.506 0.000 1.224 80 L HN 0.740 nan 8.230 nan 0.000 0.416 81 E N 4.636 124.647 120.200 -0.315 0.000 2.199 81 E HA 0.539 4.885 4.350 -0.006 0.000 0.269 81 E C -1.961 174.561 176.600 -0.130 0.000 0.899 81 E CA -0.611 55.682 56.400 -0.178 0.000 0.772 81 E CB 1.868 31.510 29.700 -0.097 0.000 1.155 81 E HN 0.601 nan 8.360 nan 0.000 0.408 82 L N 3.397 124.567 121.223 -0.089 0.000 2.409 82 L HA 0.473 4.810 4.340 -0.006 0.000 0.262 82 L C -0.651 176.201 176.870 -0.029 0.000 0.992 82 L CA -0.635 54.170 54.840 -0.058 0.000 0.817 82 L CB 1.901 43.927 42.059 -0.055 0.000 1.350 82 L HN 0.698 nan 8.230 nan 0.000 0.411 83 N N 0.042 118.731 118.700 -0.019 0.000 2.774 83 N HA 0.623 5.360 4.740 -0.006 0.000 0.264 83 N C 0.259 175.766 175.510 -0.005 0.000 1.415 83 N CA -0.322 52.724 53.050 -0.008 0.000 0.815 83 N CB 0.892 39.377 38.487 -0.003 0.000 1.514 83 N HN 0.484 nan 8.380 nan 0.000 0.523 84 A N -0.102 122.718 122.820 -0.001 0.000 2.093 84 A HA -0.218 4.099 4.320 -0.006 0.000 0.222 84 A C 1.925 179.510 177.584 0.001 0.000 1.162 84 A CA 2.343 54.381 52.037 0.001 0.000 0.655 84 A CB -1.427 17.576 19.000 0.004 0.000 0.805 84 A HN 0.849 nan 8.150 nan 0.000 0.461 85 S N -0.572 115.128 115.700 -0.001 0.000 2.453 85 S HA -0.031 4.435 4.470 -0.006 0.000 0.231 85 S C 0.478 175.075 174.600 -0.004 0.000 1.005 85 S CA 0.414 58.614 58.200 -0.001 0.000 0.949 85 S CB -0.254 62.945 63.200 -0.001 0.000 0.774 85 S HN 0.508 nan 8.310 nan 0.000 0.510 86 D N 1.773 122.168 120.400 -0.008 0.000 2.387 86 D HA 0.233 4.870 4.640 -0.006 0.000 0.251 86 D C -0.878 175.417 176.300 -0.008 0.000 1.141 86 D CA -0.233 53.760 54.000 -0.012 0.000 0.987 86 D CB 0.564 41.351 40.800 -0.020 0.000 1.116 86 D HN 0.257 nan 8.370 nan 0.000 0.491 87 D N 0.419 120.813 120.400 -0.009 0.000 2.280 87 D HA 0.142 4.778 4.640 -0.006 0.000 0.243 87 D C -0.177 176.119 176.300 -0.006 0.000 1.129 87 D CA -0.168 53.828 54.000 -0.006 0.000 0.848 87 D CB 0.576 41.373 40.800 -0.005 0.000 1.107 87 D HN 0.237 nan 8.370 nan 0.000 0.471 88 R N 2.521 123.020 120.500 -0.002 0.000 2.642 88 R HA 0.255 4.592 4.340 -0.006 0.000 0.435 88 R C 0.905 177.208 176.300 0.004 0.000 1.046 88 R CA -0.652 55.449 56.100 0.001 0.000 1.103 88 R CB 1.269 31.570 30.300 0.002 0.000 1.425 88 R HN 0.335 nan 8.270 nan 0.000 0.586 89 G N 1.098 109.900 108.800 0.003 0.000 2.712 89 G HA2 0.018 3.974 3.960 -0.006 0.000 0.258 89 G HA3 0.018 3.974 3.960 -0.006 0.000 0.258 89 G C 1.363 176.266 174.900 0.006 0.000 1.241 89 G CA -0.395 44.708 45.100 0.004 0.000 0.923 89 G HN 0.288 nan 8.290 nan 0.000 0.548 90 I N -1.431 119.143 120.570 0.006 0.000 2.236 90 I HA -0.240 3.927 4.170 -0.006 0.000 0.249 90 I C 2.105 178.228 176.117 0.011 0.000 1.102 90 I CA 2.297 63.602 61.300 0.008 0.000 1.365 90 I CB -0.599 37.404 38.000 0.006 0.000 1.051 90 I HN 0.559 nan 8.210 nan 0.000 0.420 91 D N 2.240 122.645 120.400 0.009 0.000 2.097 91 D HA -0.157 4.480 4.640 -0.006 0.000 0.195 91 D C 2.221 178.528 176.300 0.012 0.000 0.989 91 D CA 1.493 55.499 54.000 0.010 0.000 0.827 91 D CB -0.931 39.873 40.800 0.007 0.000 0.966 91 D HN 0.415 nan 8.370 nan 0.000 0.456 92 V N 1.060 120.979 119.914 0.009 0.000 2.490 92 V HA -0.202 3.915 4.120 -0.006 0.000 0.250 92 V C 2.849 178.954 176.094 0.018 0.000 1.061 92 V CA 1.024 63.330 62.300 0.008 0.000 1.064 92 V CB -0.219 31.605 31.823 0.002 0.000 0.670 92 V HN 0.118 nan 8.190 nan 0.000 0.461 93 V N 0.444 120.372 119.914 0.024 0.000 2.283 93 V HA -0.219 3.898 4.120 -0.006 0.000 0.243 93 V C 2.468 178.591 176.094 0.047 0.000 1.039 93 V CA 2.159 64.482 62.300 0.039 0.000 1.016 93 V CB -0.746 31.096 31.823 0.032 0.000 0.650 93 V HN 0.521 nan 8.190 nan 0.000 0.449 94 R N 0.359 120.882 120.500 0.038 0.000 2.189 94 R HA -0.034 4.303 4.340 -0.006 0.000 0.223 94 R C 1.705 178.026 176.300 0.035 0.000 1.092 94 R CA 1.002 57.128 56.100 0.043 0.000 0.989 94 R CB -0.325 29.997 30.300 0.035 0.000 0.876 94 R HN 0.560 nan 8.270 nan 0.000 0.457 95 N N 0.740 119.456 118.700 0.026 0.000 2.063 95 N HA -0.091 4.646 4.740 -0.006 0.000 0.238 95 N C 1.545 177.068 175.510 0.020 0.000 1.094 95 N CA 0.119 53.181 53.050 0.019 0.000 1.128 95 N CB -0.732 37.763 38.487 0.014 0.000 1.498 95 N HN 0.054 nan 8.380 nan 0.000 0.563 96 Q N 0.950 120.760 119.800 0.016 0.000 2.028 96 Q HA -0.196 4.141 4.340 -0.006 0.000 0.213 96 Q C 2.080 178.099 176.000 0.032 0.000 1.017 96 Q CA 2.094 57.907 55.803 0.016 0.000 0.875 96 Q CB -0.379 28.354 28.738 -0.008 0.000 0.962 96 Q HN 0.381 nan 8.270 nan 0.000 0.413 97 I N 0.362 120.948 120.570 0.028 0.000 2.127 97 I HA -0.325 3.842 4.170 -0.006 0.000 0.241 97 I C 2.735 178.906 176.117 0.090 0.000 1.075 97 I CA 1.826 63.161 61.300 0.058 0.000 1.334 97 I CB -0.544 37.516 38.000 0.099 0.000 1.040 97 I HN 0.353 nan 8.210 nan 0.000 0.405 98 K N 0.833 121.271 120.400 0.063 0.000 2.063 98 K HA -0.244 4.073 4.320 -0.006 0.000 0.208 98 K C 1.688 178.223 176.600 -0.107 0.000 1.048 98 K CA 2.031 58.317 56.287 -0.002 0.000 0.928 98 K CB -0.046 32.471 32.500 0.029 0.000 0.713 98 K HN 0.237 nan 8.250 nan 0.000 0.442 99 D N 0.127 120.507 120.400 -0.034 0.000 2.092 99 D HA -0.187 4.449 4.640 -0.006 0.000 0.193 99 D C 1.604 177.871 176.300 -0.055 0.000 0.994 99 D CA 1.085 55.056 54.000 -0.048 0.000 0.828 99 D CB -0.411 40.391 40.800 0.003 0.000 0.963 99 D HN 0.193 nan 8.370 nan 0.000 0.450 100 F N 1.243 121.114 119.950 -0.130 0.000 2.161 100 F HA -0.183 4.341 4.527 -0.005 0.000 0.300 100 F C 2.157 177.859 175.800 -0.164 0.000 1.089 100 F CA 1.491 59.410 58.000 -0.136 0.000 1.282 100 F CB -0.024 38.895 39.000 -0.136 0.000 1.010 100 F HN -0.056 nan 8.300 nan 0.000 0.485 101 A N -1.062 121.743 122.820 -0.024 0.000 2.066 101 A HA -0.065 4.251 4.320 -0.006 0.000 0.218 101 A C 2.047 179.416 177.584 -0.357 0.000 1.157 101 A CA 1.390 53.356 52.037 -0.118 0.000 0.670 101 A CB -0.869 18.135 19.000 0.007 0.000 0.804 101 A HN 0.417 nan 8.150 nan 0.000 0.453 102 S N -1.877 113.515 115.700 -0.513 0.000 2.539 102 S HA 0.179 4.646 4.470 -0.006 0.000 0.221 102 S C 0.351 174.838 174.600 -0.189 0.000 0.987 102 S CA 0.075 57.998 58.200 -0.462 0.000 0.929 102 S CB -0.045 62.787 63.200 -0.614 0.000 0.832 102 S HN 0.210 nan 8.310 nan 0.000 0.492 103 T N 2.949 117.371 114.554 -0.219 0.000 2.794 103 T HA 0.479 4.826 4.350 -0.006 0.000 0.280 103 T C 0.064 174.632 174.700 -0.220 0.000 0.987 103 T CA -0.675 61.312 62.100 -0.187 0.000 0.993 103 T CB 1.531 70.280 68.868 -0.198 0.000 0.939 103 T HN 0.234 nan 8.240 nan 0.000 0.449 104 R N 1.428 121.841 120.500 -0.145 0.000 2.893 104 R HA 0.235 4.572 4.340 -0.006 0.000 0.279 104 R C 0.245 176.434 176.300 -0.185 0.000 1.076 104 R CA -0.446 55.574 56.100 -0.134 0.000 1.203 104 R CB 0.259 30.513 30.300 -0.077 0.000 1.137 104 R HN 0.536 nan 8.270 nan 0.000 0.541 105 Q N 0.570 120.278 119.800 -0.154 0.000 2.312 105 Q HA 0.149 4.486 4.340 -0.006 0.000 0.236 105 Q C 1.063 177.016 176.000 -0.079 0.000 0.965 105 Q CA -0.062 55.653 55.803 -0.148 0.000 0.894 105 Q CB 0.529 29.205 28.738 -0.104 0.000 1.225 105 Q HN 0.654 nan 8.270 nan 0.000 0.478 106 I N -2.880 117.668 120.570 -0.036 0.000 2.585 106 I HA 0.118 4.284 4.170 -0.006 0.000 0.254 106 I C 0.908 177.074 176.117 0.081 0.000 1.129 106 I CA 0.649 61.956 61.300 0.012 0.000 1.455 106 I CB 0.018 38.034 38.000 0.025 0.000 1.111 106 I HN 0.443 nan 8.210 nan 0.000 0.433 107 F N 1.857 121.773 119.950 -0.057 0.000 2.383 107 F HA 0.371 4.895 4.527 -0.005 0.000 0.241 107 F C 1.575 177.354 175.800 -0.035 0.000 1.184 107 F CA 0.189 58.166 58.000 -0.038 0.000 0.992 107 F CB -0.236 38.746 39.000 -0.030 0.000 1.036 107 F HN -0.058 nan 8.300 nan 0.000 0.605 108 S N 0.651 116.309 115.700 -0.071 0.000 2.593 108 S HA 0.205 4.671 4.470 -0.006 0.000 0.269 108 S C -0.486 174.065 174.600 -0.081 0.000 1.334 108 S CA -0.556 57.547 58.200 -0.161 0.000 1.015 108 S CB 0.080 63.322 63.200 0.070 0.000 0.912 108 S HN 0.283 nan 8.310 nan 0.000 0.541 109 K N 1.634 121.976 120.400 -0.097 0.000 2.143 109 K HA 0.653 4.970 4.320 -0.006 0.000 0.272 109 K C 0.442 177.009 176.600 -0.055 0.000 1.001 109 K CA -0.094 56.153 56.287 -0.068 0.000 0.915 109 K CB 1.273 33.733 32.500 -0.068 0.000 1.047 109 K HN 0.853 nan 8.250 nan 0.000 0.458 110 G N 1.536 110.309 108.800 -0.045 0.000 2.339 110 G HA2 0.092 4.048 3.960 -0.006 0.000 0.275 110 G HA3 0.092 4.048 3.960 -0.006 0.000 0.275 110 G C -1.685 173.210 174.900 -0.008 0.000 1.323 110 G CA -0.977 44.079 45.100 -0.073 0.000 0.927 110 G HN 0.470 nan 8.290 nan 0.000 0.486 111 F N 0.415 120.422 119.950 0.095 0.000 2.399 111 F HA 0.901 5.424 4.527 -0.006 0.000 0.328 111 F C 0.270 176.142 175.800 0.121 0.000 1.084 111 F CA -1.476 56.573 58.000 0.081 0.000 1.053 111 F CB 1.016 40.060 39.000 0.073 0.000 1.209 111 F HN 0.494 nan 8.300 nan 0.000 0.502 112 K N 1.731 122.342 120.400 0.351 0.000 2.090 112 K HA 0.636 4.953 4.320 -0.006 0.000 0.250 112 K C -1.517 175.315 176.600 0.387 0.000 1.004 112 K CA -0.960 55.463 56.287 0.226 0.000 0.919 112 K CB 1.477 33.979 32.500 0.003 0.000 1.045 112 K HN 0.700 nan 8.250 nan 0.000 0.471 113 L N 2.494 123.879 121.223 0.270 0.000 2.406 113 L HA 0.420 4.757 4.340 -0.006 0.000 0.272 113 L C -1.695 175.137 176.870 -0.063 0.000 0.980 113 L CA -0.455 54.489 54.840 0.175 0.000 0.831 113 L CB 1.323 43.587 42.059 0.342 0.000 1.253 113 L HN 0.434 nan 8.230 nan 0.000 0.406 114 I N 6.221 126.639 120.570 -0.254 0.000 2.339 114 I HA 0.419 4.585 4.170 -0.006 0.000 0.290 114 I C -0.596 175.393 176.117 -0.214 0.000 0.994 114 I CA -0.120 60.945 61.300 -0.392 0.000 1.191 114 I CB 1.491 39.056 38.000 -0.726 0.000 1.343 114 I HN 0.370 nan 8.210 nan 0.000 0.458 115 I N 7.525 128.003 120.570 -0.154 0.000 2.330 115 I HA 0.302 4.469 4.170 -0.006 0.000 0.289 115 I C -0.671 175.423 176.117 -0.039 0.000 1.001 115 I CA -0.237 61.025 61.300 -0.063 0.000 1.193 115 I CB 1.082 39.061 38.000 -0.034 0.000 1.345 115 I HN 0.277 nan 8.210 nan 0.000 0.461 116 L N 6.531 127.760 121.223 0.010 0.000 2.313 116 L HA 0.389 4.726 4.340 -0.006 0.000 0.273 116 L C 0.023 176.899 176.870 0.011 0.000 1.028 116 L CA -0.113 54.739 54.840 0.020 0.000 0.871 116 L CB 0.467 42.564 42.059 0.063 0.000 1.242 116 L HN 0.466 nan 8.230 nan 0.000 0.434 117 D N 3.412 123.814 120.400 0.002 0.000 2.313 117 D HA 0.084 4.721 4.640 -0.006 0.000 0.247 117 D C 0.299 176.600 176.300 0.002 0.000 1.094 117 D CA 0.030 54.032 54.000 0.003 0.000 0.925 117 D CB 1.041 41.844 40.800 0.005 0.000 1.188 117 D HN 0.634 nan 8.370 nan 0.000 0.430 118 E N 0.236 120.435 120.200 -0.002 0.000 2.199 118 E HA -0.295 4.051 4.350 -0.006 0.000 0.208 118 E C 0.417 177.017 176.600 0.000 0.000 1.310 118 E CA 0.535 56.931 56.400 -0.005 0.000 0.709 118 E CB -1.981 27.716 29.700 -0.005 0.000 1.127 118 E HN 0.426 nan 8.360 nan 0.000 0.354 119 A N 1.955 124.777 122.820 0.003 0.000 2.019 119 A HA -0.228 4.088 4.320 -0.006 0.000 0.219 119 A C 1.820 179.404 177.584 0.000 0.000 1.164 119 A CA 1.615 53.654 52.037 0.004 0.000 0.644 119 A CB -0.254 18.750 19.000 0.007 0.000 0.805 119 A HN 0.549 nan 8.150 nan 0.000 0.449 120 D N 0.195 120.594 120.400 -0.001 0.000 2.392 120 D HA 0.081 4.718 4.640 -0.006 0.000 0.228 120 D C 1.267 177.574 176.300 0.011 0.000 1.003 120 D CA 0.978 54.978 54.000 0.000 0.000 0.917 120 D CB -0.368 40.431 40.800 -0.001 0.000 0.890 120 D HN 0.403 nan 8.370 nan 0.000 0.532 121 A N -0.370 122.456 122.820 0.010 0.000 2.195 121 A HA 0.214 4.530 4.320 -0.006 0.000 0.210 121 A C 1.242 178.832 177.584 0.011 0.000 1.165 121 A CA -0.239 51.806 52.037 0.014 0.000 0.806 121 A CB -0.277 18.730 19.000 0.012 0.000 0.847 121 A HN 0.156 nan 8.150 nan 0.000 0.482 122 M N 1.031 120.635 119.600 0.006 0.000 2.241 122 M HA 0.200 4.676 4.480 -0.006 0.000 0.335 122 M C 0.920 177.222 176.300 0.004 0.000 1.122 122 M CA -0.044 55.258 55.300 0.004 0.000 1.164 122 M CB 1.010 33.610 32.600 0.000 0.000 1.459 122 M HN 0.411 nan 8.290 nan 0.000 0.461 123 T N -1.319 113.237 114.554 0.003 0.000 2.882 123 T HA 0.233 4.580 4.350 -0.006 0.000 0.287 123 T C 0.724 175.423 174.700 -0.001 0.000 1.014 123 T CA -0.848 61.254 62.100 0.003 0.000 1.049 123 T CB 0.648 69.519 68.868 0.004 0.000 1.001 123 T HN 0.605 nan 8.240 nan 0.000 0.525 124 N N 0.904 119.604 118.700 -0.000 0.000 2.149 124 N HA -0.047 4.690 4.740 -0.006 0.000 0.188 124 N C 2.183 177.687 175.510 -0.009 0.000 1.019 124 N CA 1.645 54.692 53.050 -0.005 0.000 0.857 124 N CB -0.790 37.696 38.487 -0.002 0.000 0.997 124 N HN 0.819 nan 8.380 nan 0.000 0.426 125 A N 0.701 123.518 122.820 -0.005 0.000 1.865 125 A HA -0.046 4.271 4.320 -0.006 0.000 0.217 125 A C 2.317 179.897 177.584 -0.008 0.000 1.191 125 A CA 2.108 54.142 52.037 -0.006 0.000 0.623 125 A CB -1.230 17.768 19.000 -0.002 0.000 0.826 125 A HN 0.321 nan 8.150 nan 0.000 0.444 126 A N -0.984 121.833 122.820 -0.006 0.000 1.877 126 A HA -0.237 4.080 4.320 -0.006 0.000 0.216 126 A C 2.151 179.726 177.584 -0.015 0.000 1.186 126 A CA 1.753 53.786 52.037 -0.006 0.000 0.620 126 A CB -0.693 18.307 19.000 -0.001 0.000 0.822 126 A HN 0.660 nan 8.150 nan 0.000 0.443 127 Q N -0.648 119.141 119.800 -0.019 0.000 2.061 127 Q HA -0.207 4.129 4.340 -0.006 0.000 0.204 127 Q C 2.059 178.031 176.000 -0.047 0.000 0.984 127 Q CA 1.475 57.258 55.803 -0.034 0.000 0.846 127 Q CB -0.284 28.436 28.738 -0.030 0.000 0.902 127 Q HN 0.648 nan 8.270 nan 0.000 0.421 128 N N 0.223 118.901 118.700 -0.036 0.000 2.069 128 N HA -0.152 4.585 4.740 -0.006 0.000 0.191 128 N C 1.694 177.179 175.510 -0.042 0.000 1.031 128 N CA 1.451 54.477 53.050 -0.039 0.000 0.852 128 N CB -0.166 38.305 38.487 -0.027 0.000 1.018 128 N HN 0.233 nan 8.380 nan 0.000 0.423 129 A N 1.296 124.099 122.820 -0.028 0.000 1.877 129 A HA -0.132 4.184 4.320 -0.006 0.000 0.216 129 A C 2.266 179.830 177.584 -0.034 0.000 1.186 129 A CA 1.117 53.142 52.037 -0.019 0.000 0.620 129 A CB -0.900 18.098 19.000 -0.003 0.000 0.822 129 A HN 0.309 nan 8.150 nan 0.000 0.443 130 L N 0.474 121.670 121.223 -0.046 0.000 1.997 130 L HA -0.252 4.085 4.340 -0.006 0.000 0.216 130 L C 2.538 179.299 176.870 -0.181 0.000 1.074 130 L CA 2.860 57.649 54.840 -0.085 0.000 0.763 130 L CB -0.708 41.301 42.059 -0.083 0.000 0.890 130 L HN 0.541 nan 8.230 nan 0.000 0.434 131 R N -0.705 119.692 120.500 -0.171 0.000 2.096 131 R HA -0.207 4.130 4.340 -0.006 0.000 0.240 131 R C 2.213 178.411 176.300 -0.171 0.000 1.139 131 R CA 1.654 57.632 56.100 -0.202 0.000 0.952 131 R CB -0.342 29.875 30.300 -0.139 0.000 0.854 131 R HN 0.343 nan 8.270 nan 0.000 0.436 132 R N 0.409 120.848 120.500 -0.102 0.000 2.120 132 R HA -0.049 4.288 4.340 -0.006 0.000 0.234 132 R C 2.298 178.569 176.300 -0.047 0.000 1.123 132 R CA 0.985 57.043 56.100 -0.070 0.000 0.975 132 R CB -0.817 29.462 30.300 -0.036 0.000 0.866 132 R HN 0.223 nan 8.270 nan 0.000 0.446 133 V N 1.269 121.169 119.914 -0.023 0.000 2.323 133 V HA -0.159 3.958 4.120 -0.006 0.000 0.244 133 V C 2.388 178.523 176.094 0.070 0.000 1.041 133 V CA 1.409 63.778 62.300 0.115 0.000 1.025 133 V CB -0.389 31.521 31.823 0.144 0.000 0.656 133 V HN 0.162 nan 8.190 nan 0.000 0.451 134 I N -0.058 120.351 120.570 -0.268 0.000 2.335 134 I HA -0.271 3.896 4.170 -0.006 0.000 0.251 134 I C 2.504 178.502 176.117 -0.197 0.000 1.129 134 I CA 1.612 62.617 61.300 -0.491 0.000 1.402 134 I CB -0.396 37.005 38.000 -0.997 0.000 1.069 134 I HN 0.435 nan 8.210 nan 0.000 0.424 135 E N 0.519 120.623 120.200 -0.160 0.000 2.047 135 E HA -0.208 4.139 4.350 -0.006 0.000 0.191 135 E C 2.310 178.846 176.600 -0.107 0.000 0.987 135 E CA 0.785 57.120 56.400 -0.108 0.000 0.799 135 E CB -0.060 29.577 29.700 -0.105 0.000 0.752 135 E HN 0.305 nan 8.360 nan 0.000 0.449 136 R N -0.335 120.059 120.500 -0.177 0.000 2.235 136 R HA -0.079 4.258 4.340 -0.006 0.000 0.213 136 R C 0.373 176.281 176.300 -0.654 0.000 1.059 136 R CA 0.911 56.753 56.100 -0.430 0.000 0.997 136 R CB 0.260 30.198 30.300 -0.603 0.000 0.884 136 R HN 0.235 nan 8.270 nan 0.000 0.462 137 Y N -1.709 118.642 120.300 0.083 0.000 2.715 137 Y HA 0.132 4.679 4.550 -0.006 0.000 0.255 137 Y C 1.392 177.403 175.900 0.185 0.000 1.139 137 Y CA -0.274 57.904 58.100 0.129 0.000 1.151 137 Y CB 0.959 39.517 38.460 0.164 0.000 1.201 137 Y HN -0.087 nan 8.280 nan 0.000 0.556 138 T N -0.120 114.572 114.554 0.230 0.000 2.995 138 T HA -0.092 4.255 4.350 -0.006 0.000 0.269 138 T C 1.439 176.230 174.700 0.153 0.000 1.091 138 T CA 1.288 63.564 62.100 0.293 0.000 1.128 138 T CB -0.029 68.998 68.868 0.265 0.000 0.891 138 T HN 0.305 nan 8.240 nan 0.000 0.492 139 K N 0.944 121.409 120.400 0.109 0.000 2.546 139 K HA 0.199 4.516 4.320 -0.006 0.000 0.198 139 K C 0.853 177.510 176.600 0.095 0.000 1.028 139 K CA 0.004 56.332 56.287 0.069 0.000 1.150 139 K CB 0.210 32.736 32.500 0.044 0.000 0.876 139 K HN 0.198 nan 8.250 nan 0.000 0.508 140 N N -0.555 118.228 118.700 0.139 0.000 1.862 140 N HA -0.028 4.708 4.740 -0.006 0.000 0.235 140 N C -0.901 174.717 175.510 0.180 0.000 1.398 140 N CA 0.331 53.472 53.050 0.152 0.000 0.779 140 N CB 1.493 40.071 38.487 0.153 0.000 1.086 140 N HN -0.004 nan 8.380 nan 0.000 0.490 141 T N 0.305 114.977 114.554 0.198 0.000 2.909 141 T HA 0.555 4.902 4.350 -0.006 0.000 0.299 141 T C -1.573 173.235 174.700 0.180 0.000 1.073 141 T CA -0.375 61.841 62.100 0.194 0.000 0.999 141 T CB 1.530 70.506 68.868 0.180 0.000 1.098 141 T HN -0.168 nan 8.240 nan 0.000 0.477 142 R N 2.271 122.811 120.500 0.066 0.000 2.445 142 R HA 0.667 5.004 4.340 -0.006 0.000 0.308 142 R C -1.384 174.995 176.300 0.132 0.000 0.961 142 R CA -0.997 55.114 56.100 0.018 0.000 0.862 142 R CB 0.353 30.459 30.300 -0.324 0.000 1.144 142 R HN 0.520 nan 8.270 nan 0.000 0.447 143 F N 0.757 120.919 119.950 0.354 0.000 2.480 143 F HA 0.473 4.996 4.527 -0.006 0.000 0.329 143 F C 0.139 176.001 175.800 0.102 0.000 1.091 143 F CA -0.625 57.489 58.000 0.191 0.000 0.972 143 F CB 1.716 40.753 39.000 0.063 0.000 1.150 143 F HN 0.299 nan 8.300 nan 0.000 0.467 144 C N 4.724 124.130 119.300 0.177 0.000 2.381 144 C HA 0.841 5.298 4.460 -0.006 0.000 0.328 144 C C -1.067 173.926 174.990 0.005 0.000 1.190 144 C CA -0.514 58.504 59.018 0.000 0.000 1.369 144 C CB -0.168 27.480 27.740 -0.153 0.000 2.029 144 C HN 0.590 nan 8.230 nan 0.000 0.448 145 V N 6.958 126.874 119.914 0.003 0.000 2.483 145 V HA 0.628 4.745 4.120 -0.006 0.000 0.295 145 V C -0.354 175.747 176.094 0.012 0.000 1.035 145 V CA -0.347 61.965 62.300 0.020 0.000 0.896 145 V CB 1.632 33.471 31.823 0.028 0.000 0.986 145 V HN 0.760 nan 8.190 nan 0.000 0.447 146 L N 3.914 125.150 121.223 0.023 0.000 2.381 146 L HA 0.975 5.312 4.340 -0.006 0.000 0.268 146 L C -0.053 176.839 176.870 0.037 0.000 0.997 146 L CA -0.068 54.801 54.840 0.048 0.000 0.818 146 L CB 1.986 44.059 42.059 0.024 0.000 1.310 146 L HN 0.854 nan 8.230 nan 0.000 0.416 147 A N 2.084 124.936 122.820 0.054 0.000 2.601 147 A HA 0.539 4.856 4.320 -0.006 0.000 0.291 147 A C -0.451 177.118 177.584 -0.024 0.000 1.075 147 A CA -0.571 51.473 52.037 0.011 0.000 0.671 147 A CB 0.971 19.983 19.000 0.019 0.000 1.277 147 A HN 0.741 nan 8.150 nan 0.000 0.417 148 N N -1.174 117.425 118.700 -0.168 0.000 2.395 148 N HA 0.186 4.922 4.740 -0.006 0.000 0.175 148 N C -0.890 174.274 175.510 -0.576 0.000 1.029 148 N CA 1.024 53.822 53.050 -0.420 0.000 0.897 148 N CB 0.125 38.221 38.487 -0.651 0.000 0.991 148 N HN 0.603 nan 8.380 nan 0.000 0.441 149 Y N -1.046 119.249 120.300 -0.008 0.000 2.331 149 Y HA 0.488 5.034 4.550 -0.006 0.000 0.326 149 Y C 0.454 176.239 175.900 -0.192 0.000 1.020 149 Y CA -1.098 56.927 58.100 -0.125 0.000 1.136 149 Y CB 1.766 39.953 38.460 -0.455 0.000 1.157 149 Y HN -0.131 nan 8.280 nan 0.000 0.444 150 A N 1.695 124.510 122.820 -0.007 0.000 1.930 150 A HA -0.238 4.079 4.320 -0.006 0.000 0.217 150 A C 1.776 179.321 177.584 -0.064 0.000 1.175 150 A CA 2.172 54.122 52.037 -0.144 0.000 0.627 150 A CB -0.942 17.825 19.000 -0.388 0.000 0.815 150 A HN 1.066 nan 8.150 nan 0.000 0.443 151 H N -0.518 118.572 119.070 0.033 0.000 2.518 151 H HA 0.019 4.572 4.556 -0.006 0.000 0.292 151 H C 1.267 176.607 175.328 0.021 0.000 1.068 151 H CA 1.732 57.788 56.048 0.012 0.000 1.275 151 H CB -0.297 29.465 29.762 0.001 0.000 1.375 151 H HN 0.428 nan 8.280 nan 0.000 0.563 152 K N 0.496 120.752 120.400 -0.239 0.000 2.417 152 K HA 0.215 4.532 4.320 -0.006 0.000 0.196 152 K C -0.373 176.210 176.600 -0.028 0.000 1.023 152 K CA -0.080 56.154 56.287 -0.089 0.000 1.122 152 K CB 0.449 32.879 32.500 -0.118 0.000 0.850 152 K HN 0.306 nan 8.250 nan 0.000 0.521 153 L N 1.207 122.412 121.223 -0.030 0.000 2.317 153 L HA 0.223 4.560 4.340 -0.006 0.000 0.281 153 L C 0.131 176.989 176.870 -0.020 0.000 1.024 153 L CA -0.729 54.094 54.840 -0.028 0.000 0.810 153 L CB 1.764 43.796 42.059 -0.045 0.000 1.240 153 L HN -0.050 nan 8.230 nan 0.000 0.427 154 T N 3.418 117.957 114.554 -0.024 0.000 2.908 154 T HA 0.011 4.358 4.350 -0.006 0.000 0.301 154 T C -1.661 173.019 174.700 -0.033 0.000 1.019 154 T CA -0.683 61.402 62.100 -0.024 0.000 1.152 154 T CB 0.815 69.665 68.868 -0.031 0.000 0.966 154 T HN 0.439 nan 8.240 nan 0.000 0.540 155 P HA -0.146 nan 4.420 nan 0.000 0.217 155 P C 1.395 178.670 177.300 -0.041 0.000 1.148 155 P CA 0.962 64.043 63.100 -0.030 0.000 0.828 155 P CB 0.045 31.732 31.700 -0.022 0.000 0.783 156 A N -1.307 121.487 122.820 -0.043 0.000 2.015 156 A HA -0.141 4.175 4.320 -0.006 0.000 0.219 156 A C 2.054 179.593 177.584 -0.075 0.000 1.163 156 A CA 1.220 53.225 52.037 -0.054 0.000 0.646 156 A CB -1.366 17.603 19.000 -0.051 0.000 0.806 156 A HN 0.178 nan 8.150 nan 0.000 0.448 157 L N -0.703 120.474 121.223 -0.077 0.000 2.084 157 L HA 0.104 4.441 4.340 -0.006 0.000 0.202 157 L C 2.201 179.016 176.870 -0.092 0.000 1.074 157 L CA 1.376 56.154 54.840 -0.103 0.000 0.757 157 L CB -0.533 41.472 42.059 -0.091 0.000 0.918 157 L HN 0.334 nan 8.230 nan 0.000 0.444 158 L N -0.745 120.436 121.223 -0.070 0.000 2.012 158 L HA -0.238 4.099 4.340 -0.006 0.000 0.210 158 L C 2.596 179.434 176.870 -0.053 0.000 1.073 158 L CA 1.700 56.502 54.840 -0.063 0.000 0.748 158 L CB -0.699 41.320 42.059 -0.067 0.000 0.891 158 L HN 0.331 nan 8.230 nan 0.000 0.431 159 S N -1.087 114.583 115.700 -0.050 0.000 2.537 159 S HA -0.210 4.256 4.470 -0.006 0.000 0.240 159 S C 1.711 176.289 174.600 -0.037 0.000 0.981 159 S CA 0.951 59.127 58.200 -0.039 0.000 0.948 159 S CB -0.086 63.092 63.200 -0.037 0.000 0.759 159 S HN 0.331 nan 8.310 nan 0.000 0.531 160 Q N -0.134 119.633 119.800 -0.056 0.000 2.392 160 Q HA 0.193 4.530 4.340 -0.006 0.000 0.203 160 Q C 0.179 176.181 176.000 0.003 0.000 0.917 160 Q CA 0.260 56.027 55.803 -0.061 0.000 0.939 160 Q CB 0.321 28.960 28.738 -0.165 0.000 1.063 160 Q HN 0.774 nan 8.270 nan 0.000 0.516 161 C N -3.255 116.056 119.300 0.019 0.000 3.171 161 C HA 0.739 5.196 4.460 -0.006 0.000 0.308 161 C C 0.057 175.078 174.990 0.052 0.000 1.334 161 C CA -1.187 57.882 59.018 0.084 0.000 1.473 161 C CB 1.298 29.106 27.740 0.114 0.000 1.866 161 C HN 0.045 nan 8.230 nan 0.000 0.465 162 T N 2.186 116.781 114.554 0.067 0.000 2.832 162 T HA 0.390 4.737 4.350 -0.006 0.000 0.296 162 T C 0.207 174.858 174.700 -0.081 0.000 0.968 162 T CA -0.048 62.043 62.100 -0.015 0.000 1.107 162 T CB 0.165 69.053 68.868 0.034 0.000 0.916 162 T HN 0.620 nan 8.240 nan 0.000 0.517 163 R N 1.988 122.378 120.500 -0.184 0.000 2.428 163 R HA 0.508 4.845 4.340 -0.006 0.000 0.294 163 R C -1.050 175.063 176.300 -0.313 0.000 1.000 163 R CA -0.491 55.588 56.100 -0.035 0.000 0.960 163 R CB 0.984 31.362 30.300 0.130 0.000 1.076 163 R HN 0.519 nan 8.270 nan 0.000 0.475 164 F N 1.575 121.829 119.950 0.508 0.000 2.646 164 F HA 0.330 4.853 4.527 -0.006 0.000 0.364 164 F C 0.432 176.363 175.800 0.219 0.000 1.137 164 F CA -0.750 57.455 58.000 0.341 0.000 1.085 164 F CB 1.325 40.551 39.000 0.377 0.000 1.331 164 F HN 0.224 nan 8.300 nan 0.000 0.472 165 R N 2.795 123.300 120.500 0.009 0.000 2.316 165 R HA 0.292 4.629 4.340 -0.006 0.000 0.314 165 R C -1.201 175.025 176.300 -0.123 0.000 1.069 165 R CA -0.288 55.500 56.100 -0.520 0.000 0.959 165 R CB 0.372 30.309 30.300 -0.605 0.000 0.987 165 R HN 0.343 nan 8.270 nan 0.000 0.446 166 F N 5.039 124.794 119.950 -0.325 0.000 2.375 166 F HA 0.090 4.613 4.527 -0.006 0.000 0.362 166 F C 0.886 176.591 175.800 -0.158 0.000 1.129 166 F CA -0.259 57.625 58.000 -0.194 0.000 1.154 166 F CB 0.795 39.701 39.000 -0.157 0.000 1.205 166 F HN 0.428 nan 8.300 nan 0.000 0.513 167 Q N 5.593 125.369 119.800 -0.040 0.000 2.317 167 Q HA 0.397 4.734 4.340 -0.006 0.000 0.229 167 Q C -2.914 173.090 176.000 0.008 0.000 0.984 167 Q CA -2.096 53.695 55.803 -0.020 0.000 0.911 167 Q CB 0.844 29.560 28.738 -0.037 0.000 1.217 167 Q HN 0.263 nan 8.270 nan 0.000 0.501 168 P HA -0.042 nan 4.420 nan 0.000 0.264 168 P C -0.567 176.743 177.300 0.016 0.000 1.183 168 P CA -0.143 62.972 63.100 0.026 0.000 0.763 168 P CB 0.260 31.976 31.700 0.027 0.000 0.807 169 L N 5.552 126.789 121.223 0.023 0.000 2.584 169 L HA 0.077 4.414 4.340 -0.006 0.000 0.272 169 L C -1.818 175.059 176.870 0.011 0.000 1.195 169 L CA -0.918 53.932 54.840 0.018 0.000 0.920 169 L CB -1.082 40.991 42.059 0.023 0.000 1.173 169 L HN 0.272 nan 8.230 nan 0.000 0.489 170 P HA 0.135 nan 4.420 nan 0.000 0.274 170 P C 0.775 178.079 177.300 0.006 0.000 1.231 170 P CA -0.475 62.628 63.100 0.005 0.000 0.790 170 P CB 0.715 32.414 31.700 -0.000 0.000 0.951 171 Q N 1.159 120.962 119.800 0.004 0.000 2.065 171 Q HA -0.335 4.002 4.340 -0.006 0.000 0.213 171 Q C 1.876 177.876 176.000 0.000 0.000 1.012 171 Q CA 2.553 58.357 55.803 0.001 0.000 0.876 171 Q CB -0.287 28.453 28.738 0.003 0.000 0.954 171 Q HN 0.647 nan 8.270 nan 0.000 0.413 172 E N 0.264 120.468 120.200 0.006 0.000 2.063 172 E HA -0.324 4.023 4.350 -0.006 0.000 0.221 172 E C 1.936 178.553 176.600 0.028 0.000 1.052 172 E CA 1.584 57.992 56.400 0.014 0.000 0.891 172 E CB -0.690 29.019 29.700 0.015 0.000 0.792 172 E HN 0.358 nan 8.360 nan 0.000 0.482 173 A N 1.050 123.899 122.820 0.048 0.000 1.869 173 A HA -0.252 4.065 4.320 -0.006 0.000 0.218 173 A C 2.409 179.987 177.584 -0.011 0.000 1.203 173 A CA 2.130 54.226 52.037 0.098 0.000 0.638 173 A CB -0.969 18.095 19.000 0.107 0.000 0.831 173 A HN 0.456 nan 8.150 nan 0.000 0.450 174 I N 0.117 120.665 120.570 -0.036 0.000 2.286 174 I HA -0.214 3.952 4.170 -0.006 0.000 0.248 174 I C 2.111 178.167 176.117 -0.102 0.000 1.115 174 I CA 2.033 63.282 61.300 -0.085 0.000 1.392 174 I CB -0.456 37.518 38.000 -0.043 0.000 1.065 174 I HN 0.501 nan 8.210 nan 0.000 0.418 175 E N -0.185 119.979 120.200 -0.060 0.000 2.110 175 E HA -0.205 4.142 4.350 -0.006 0.000 0.193 175 E C 2.246 178.798 176.600 -0.081 0.000 0.988 175 E CA 0.683 57.049 56.400 -0.057 0.000 0.804 175 E CB -0.123 29.561 29.700 -0.027 0.000 0.745 175 E HN 0.370 nan 8.360 nan 0.000 0.458 176 R N 0.689 121.146 120.500 -0.072 0.000 2.070 176 R HA -0.089 4.248 4.340 -0.006 0.000 0.233 176 R C 2.333 178.489 176.300 -0.240 0.000 1.137 176 R CA 1.099 57.160 56.100 -0.065 0.000 0.945 176 R CB -0.564 29.805 30.300 0.115 0.000 0.845 176 R HN -0.003 nan 8.270 nan 0.000 0.430 177 R N 1.056 121.253 120.500 -0.504 0.000 2.105 177 R HA -0.077 4.259 4.340 -0.006 0.000 0.239 177 R C 2.129 178.194 176.300 -0.391 0.000 1.135 177 R CA 1.121 56.840 56.100 -0.636 0.000 0.967 177 R CB -0.830 29.046 30.300 -0.707 0.000 0.861 177 R HN 0.110 nan 8.270 nan 0.000 0.442 178 I N 0.490 120.902 120.570 -0.264 0.000 2.208 178 I HA -0.245 3.921 4.170 -0.006 0.000 0.245 178 I C 2.159 178.169 176.117 -0.180 0.000 1.097 178 I CA 1.754 62.939 61.300 -0.191 0.000 1.363 178 I CB -0.782 37.150 38.000 -0.113 0.000 1.051 178 I HN 0.277 nan 8.210 nan 0.000 0.413 179 A N 0.201 122.931 122.820 -0.149 0.000 1.908 179 A HA -0.247 4.070 4.320 -0.006 0.000 0.218 179 A C 2.117 179.630 177.584 -0.118 0.000 1.181 179 A CA 2.217 54.192 52.037 -0.104 0.000 0.627 179 A CB -0.887 18.075 19.000 -0.064 0.000 0.818 179 A HN 0.466 nan 8.150 nan 0.000 0.445 180 N N -0.215 118.382 118.700 -0.171 0.000 2.058 180 N HA -0.129 4.608 4.740 -0.006 0.000 0.191 180 N C 1.609 176.968 175.510 -0.252 0.000 1.037 180 N CA 1.458 54.406 53.050 -0.169 0.000 0.848 180 N CB -0.748 37.593 38.487 -0.243 0.000 1.021 180 N HN 0.248 nan 8.380 nan 0.000 0.422 181 V N 1.069 120.691 119.914 -0.487 0.000 2.490 181 V HA -0.079 4.037 4.120 -0.006 0.000 0.250 181 V C 1.720 177.629 176.094 -0.308 0.000 1.061 181 V CA 1.203 63.116 62.300 -0.645 0.000 1.064 181 V CB -0.347 30.995 31.823 -0.802 0.000 0.670 181 V HN 0.284 nan 8.190 nan 0.000 0.461 182 L N -0.880 120.231 121.223 -0.186 0.000 2.275 182 L HA -0.081 4.256 4.340 -0.006 0.000 0.215 182 L C 2.328 179.167 176.870 -0.053 0.000 1.119 182 L CA 0.933 55.719 54.840 -0.090 0.000 0.790 182 L CB -0.518 41.504 42.059 -0.063 0.000 0.919 182 L HN 0.269 nan 8.230 nan 0.000 0.443 183 V N -1.095 118.798 119.914 -0.035 0.000 2.283 183 V HA -0.211 3.906 4.120 -0.006 0.000 0.239 183 V C 1.673 177.737 176.094 -0.048 0.000 1.035 183 V CA 1.291 63.573 62.300 -0.031 0.000 1.018 183 V CB -0.600 31.219 31.823 -0.007 0.000 0.658 183 V HN 0.384 nan 8.190 nan 0.000 0.459 184 H N 0.008 119.045 119.070 -0.054 0.000 2.611 184 H HA 0.308 4.860 4.556 -0.006 0.000 0.283 184 H C 0.025 175.336 175.328 -0.029 0.000 1.075 184 H CA 0.335 56.371 56.048 -0.019 0.000 1.184 184 H CB -0.261 29.519 29.762 0.029 0.000 1.294 184 H HN 0.404 nan 8.280 nan 0.000 0.619 185 E N 0.362 120.581 120.200 0.031 0.000 2.349 185 E HA 0.159 4.505 4.350 -0.006 0.000 0.290 185 E C -0.908 175.711 176.600 0.032 0.000 0.901 185 E CA -0.692 55.724 56.400 0.025 0.000 0.800 185 E CB 0.751 30.410 29.700 -0.069 0.000 1.303 185 E HN 0.095 nan 8.360 nan 0.000 0.397 186 K N 3.313 123.743 120.400 0.049 0.000 1.948 186 K HA 0.105 4.422 4.320 -0.006 0.000 0.231 186 K C -0.630 176.005 176.600 0.057 0.000 1.136 186 K CA 0.194 56.504 56.287 0.038 0.000 1.185 186 K CB -0.212 32.311 32.500 0.039 0.000 1.090 186 K HN 0.186 nan 8.250 nan 0.000 0.302 187 L N 1.571 122.820 121.223 0.043 0.000 2.472 187 L HA 0.374 4.710 4.340 -0.006 0.000 0.260 187 L C -1.421 175.465 176.870 0.026 0.000 0.963 187 L CA -0.509 54.365 54.840 0.057 0.000 0.829 187 L CB 1.923 44.046 42.059 0.106 0.000 1.348 187 L HN 0.210 nan 8.230 nan 0.000 0.408 188 K N 3.739 124.154 120.400 0.024 0.000 2.316 188 K HA 0.732 5.049 4.320 -0.006 0.000 0.251 188 K C -1.813 174.790 176.600 0.005 0.000 0.934 188 K CA -0.874 55.418 56.287 0.007 0.000 0.802 188 K CB 2.540 35.041 32.500 0.002 0.000 1.171 188 K HN 0.436 nan 8.250 nan 0.000 0.426 189 L N 2.289 123.508 121.223 -0.006 0.000 2.404 189 L HA 0.258 4.594 4.340 -0.006 0.000 0.272 189 L C -0.219 176.637 176.870 -0.023 0.000 0.980 189 L CA -0.178 54.654 54.840 -0.013 0.000 0.836 189 L CB 1.640 43.691 42.059 -0.013 0.000 1.238 189 L HN 0.786 nan 8.230 nan 0.000 0.408 190 S N 4.891 120.573 115.700 -0.029 0.000 2.560 190 S HA 0.196 4.663 4.470 -0.006 0.000 0.276 190 S C -1.776 172.804 174.600 -0.033 0.000 1.350 190 S CA -0.317 57.864 58.200 -0.031 0.000 1.024 190 S CB 0.170 63.347 63.200 -0.039 0.000 0.864 190 S HN 0.641 nan 8.310 nan 0.000 0.536 191 P HA -0.192 nan 4.420 nan 0.000 0.206 191 P C 0.917 178.200 177.300 -0.028 0.000 1.142 191 P CA 2.013 65.099 63.100 -0.024 0.000 0.946 191 P CB -0.354 31.336 31.700 -0.018 0.000 0.777 192 N N -1.070 117.612 118.700 -0.031 0.000 2.567 192 N HA 0.086 4.822 4.740 -0.006 0.000 0.195 192 N C 1.237 176.707 175.510 -0.067 0.000 1.242 192 N CA 0.399 53.429 53.050 -0.033 0.000 0.884 192 N CB -0.158 38.317 38.487 -0.020 0.000 1.007 192 N HN 0.106 nan 8.380 nan 0.000 0.450 193 A N 1.417 124.189 122.820 -0.079 0.000 1.943 193 A HA -0.082 4.235 4.320 -0.006 0.000 0.213 193 A C 2.111 179.648 177.584 -0.079 0.000 1.181 193 A CA 0.452 52.419 52.037 -0.117 0.000 0.653 193 A CB -0.322 18.616 19.000 -0.103 0.000 0.833 193 A HN 0.420 nan 8.150 nan 0.000 0.451 194 E N 0.328 120.499 120.200 -0.049 0.000 2.106 194 E HA -0.224 4.123 4.350 -0.006 0.000 0.192 194 E C 1.979 178.567 176.600 -0.022 0.000 0.984 194 E CA 1.412 57.792 56.400 -0.032 0.000 0.806 194 E CB -0.122 29.561 29.700 -0.029 0.000 0.750 194 E HN 0.578 nan 8.360 nan 0.000 0.458 195 K N 0.103 120.492 120.400 -0.018 0.000 2.057 195 K HA -0.159 4.158 4.320 -0.006 0.000 0.207 195 K C 2.025 178.638 176.600 0.022 0.000 1.049 195 K CA 1.200 57.488 56.287 0.002 0.000 0.931 195 K CB -0.176 32.327 32.500 0.006 0.000 0.714 195 K HN 0.169 nan 8.250 nan 0.000 0.440 196 A N 1.620 124.444 122.820 0.007 0.000 1.877 196 A HA -0.166 4.151 4.320 -0.006 0.000 0.216 196 A C 2.136 179.768 177.584 0.080 0.000 1.186 196 A CA 1.335 53.413 52.037 0.067 0.000 0.620 196 A CB -0.780 18.134 19.000 -0.143 0.000 0.822 196 A HN 0.428 nan 8.150 nan 0.000 0.443 197 L N -0.207 121.027 121.223 0.018 0.000 2.043 197 L HA -0.225 4.112 4.340 -0.006 0.000 0.212 197 L C 2.347 179.238 176.870 0.035 0.000 1.075 197 L CA 1.495 56.351 54.840 0.027 0.000 0.752 197 L CB -0.331 41.731 42.059 0.005 0.000 0.891 197 L HN 0.366 nan 8.230 nan 0.000 0.432 198 I N -0.054 120.531 120.570 0.025 0.000 2.072 198 I HA -0.340 3.826 4.170 -0.006 0.000 0.235 198 I C 2.428 178.567 176.117 0.036 0.000 1.058 198 I CA 1.710 63.024 61.300 0.022 0.000 1.320 198 I CB -1.560 36.448 38.000 0.014 0.000 1.047 198 I HN 0.435 nan 8.210 nan 0.000 0.397 199 E N 0.966 121.195 120.200 0.047 0.000 2.284 199 E HA -0.223 4.124 4.350 -0.006 0.000 0.200 199 E C 1.979 178.610 176.600 0.051 0.000 1.008 199 E CA 1.074 57.504 56.400 0.050 0.000 0.829 199 E CB -0.026 29.713 29.700 0.065 0.000 0.744 199 E HN 0.528 nan 8.360 nan 0.000 0.491 200 L N -0.016 121.246 121.223 0.065 0.000 2.616 200 L HA 0.089 4.426 4.340 -0.006 0.000 0.229 200 L C 2.022 178.919 176.870 0.044 0.000 1.110 200 L CA 0.444 55.320 54.840 0.059 0.000 0.884 200 L CB 0.344 42.460 42.059 0.094 0.000 1.115 200 L HN 0.086 nan 8.230 nan 0.000 0.481 201 S N -2.087 113.637 115.700 0.039 0.000 2.548 201 S HA 0.030 4.497 4.470 -0.006 0.000 0.215 201 S C 0.856 175.475 174.600 0.031 0.000 0.976 201 S CA -0.346 57.874 58.200 0.033 0.000 0.908 201 S CB -0.154 63.063 63.200 0.029 0.000 0.781 201 S HN 0.414 nan 8.310 nan 0.000 0.519 202 N N 1.847 120.565 118.700 0.030 0.000 2.716 202 N HA -0.194 4.542 4.740 -0.006 0.000 0.250 202 N C 0.883 176.411 175.510 0.030 0.000 1.033 202 N CA 1.043 54.111 53.050 0.030 0.000 0.727 202 N CB -1.809 36.698 38.487 0.033 0.000 0.950 202 N HN 1.014 nan 8.380 nan 0.000 0.541 203 G N -0.327 108.489 108.800 0.026 0.000 2.168 203 G HA2 -0.331 3.625 3.960 -0.006 0.000 0.263 203 G HA3 -0.331 3.625 3.960 -0.006 0.000 0.263 203 G C -0.254 174.663 174.900 0.029 0.000 0.977 203 G CA 0.538 45.653 45.100 0.025 0.000 0.659 203 G HN 0.661 nan 8.290 nan 0.000 0.533 204 D N 0.001 120.419 120.400 0.030 0.000 2.456 204 D HA 0.494 5.131 4.640 -0.006 0.000 0.219 204 D C 1.567 177.886 176.300 0.030 0.000 1.126 204 D CA -0.541 53.478 54.000 0.032 0.000 0.890 204 D CB 0.370 41.189 40.800 0.033 0.000 1.025 204 D HN 0.072 nan 8.370 nan 0.000 0.511 205 M N 3.963 123.580 119.600 0.030 0.000 2.255 205 M HA -0.173 4.304 4.480 -0.006 0.000 0.259 205 M C 1.785 178.108 176.300 0.037 0.000 1.071 205 M CA 1.601 56.913 55.300 0.021 0.000 1.074 205 M CB -0.074 32.539 32.600 0.021 0.000 1.384 205 M HN 0.380 nan 8.290 nan 0.000 0.415 206 R N -0.710 119.817 120.500 0.045 0.000 2.073 206 R HA -0.161 4.175 4.340 -0.006 0.000 0.234 206 R C 2.422 178.756 176.300 0.056 0.000 1.134 206 R CA 1.903 58.036 56.100 0.055 0.000 0.952 206 R CB -0.300 30.028 30.300 0.046 0.000 0.850 206 R HN 0.443 nan 8.270 nan 0.000 0.433 207 R N 0.086 120.612 120.500 0.044 0.000 2.189 207 R HA -0.059 4.278 4.340 -0.006 0.000 0.223 207 R C 1.901 178.229 176.300 0.046 0.000 1.092 207 R CA 0.811 56.935 56.100 0.041 0.000 0.989 207 R CB 0.114 30.435 30.300 0.034 0.000 0.876 207 R HN 0.086 nan 8.270 nan 0.000 0.457 208 V N 1.045 120.987 119.914 0.047 0.000 2.255 208 V HA -0.224 3.892 4.120 -0.006 0.000 0.243 208 V C 2.243 178.391 176.094 0.092 0.000 1.038 208 V CA 1.589 63.917 62.300 0.048 0.000 1.008 208 V CB -0.377 31.457 31.823 0.019 0.000 0.645 208 V HN 0.329 nan 8.190 nan 0.000 0.449 209 L N 0.380 121.676 121.223 0.121 0.000 2.261 209 L HA -0.168 4.169 4.340 -0.006 0.000 0.216 209 L C 2.422 179.441 176.870 0.249 0.000 1.114 209 L CA 1.137 56.127 54.840 0.250 0.000 0.777 209 L CB -0.686 41.530 42.059 0.261 0.000 0.910 209 L HN 0.415 nan 8.230 nan 0.000 0.440 210 N N -0.025 118.746 118.700 0.118 0.000 2.109 210 N HA -0.130 4.607 4.740 -0.006 0.000 0.188 210 N C 1.967 177.466 175.510 -0.019 0.000 1.034 210 N CA 1.799 54.870 53.050 0.036 0.000 0.846 210 N CB -0.195 38.307 38.487 0.024 0.000 1.010 210 N HN 0.318 nan 8.380 nan 0.000 0.425 211 V N 0.040 119.960 119.914 0.010 0.000 2.343 211 V HA -0.085 4.032 4.120 -0.006 0.000 0.247 211 V C 2.256 178.339 176.094 -0.019 0.000 1.051 211 V CA 1.264 63.558 62.300 -0.010 0.000 1.036 211 V CB -1.001 30.830 31.823 0.014 0.000 0.654 211 V HN 0.167 nan 8.190 nan 0.000 0.451 212 L N 0.971 122.232 121.223 0.064 0.000 2.263 212 L HA -0.205 4.132 4.340 -0.006 0.000 0.216 212 L C 2.871 179.727 176.870 -0.024 0.000 1.111 212 L CA 2.267 57.206 54.840 0.165 0.000 0.773 212 L CB -0.424 41.864 42.059 0.381 0.000 0.906 212 L HN 0.707 nan 8.230 nan 0.000 0.439 213 Q N -2.674 116.837 119.800 -0.482 0.000 2.319 213 Q HA 0.060 4.397 4.340 -0.006 0.000 0.209 213 Q C 1.321 176.996 176.000 -0.541 0.000 0.884 213 Q CA 0.204 55.298 55.803 -1.183 0.000 0.938 213 Q CB 0.321 27.885 28.738 -1.957 0.000 1.098 213 Q HN 0.110 nan 8.270 nan 0.000 0.517 214 S N -0.348 115.178 115.700 -0.289 0.000 2.671 214 S HA 0.136 4.602 4.470 -0.006 0.000 0.220 214 S C 0.656 175.186 174.600 -0.118 0.000 0.951 214 S CA -0.168 57.929 58.200 -0.173 0.000 0.932 214 S CB 0.173 63.308 63.200 -0.109 0.000 0.777 214 S HN 0.506 nan 8.310 nan 0.000 0.508 215 C N -0.270 118.956 119.300 -0.124 0.000 3.264 215 C HA 0.289 4.745 4.460 -0.006 0.000 0.555 215 C C 1.902 176.867 174.990 -0.043 0.000 1.349 215 C CA -0.458 58.525 59.018 -0.058 0.000 2.522 215 C CB -0.334 27.394 27.740 -0.020 0.000 3.588 215 C HN 0.425 nan 8.230 nan 0.000 0.547 216 K N 2.216 122.575 120.400 -0.067 0.000 2.616 216 K HA 0.219 4.535 4.320 -0.006 0.000 0.192 216 K C 0.686 177.265 176.600 -0.036 0.000 1.031 216 K CA 0.966 57.261 56.287 0.012 0.000 1.004 216 K CB -0.276 32.296 32.500 0.120 0.000 0.810 216 K HN 0.476 nan 8.250 nan 0.000 0.497 217 A N -1.491 121.282 122.820 -0.078 0.000 2.538 217 A HA 0.234 4.550 4.320 -0.006 0.000 0.276 217 A C 0.670 178.223 177.584 -0.053 0.000 0.908 217 A CA -0.290 51.707 52.037 -0.067 0.000 1.042 217 A CB 0.326 19.260 19.000 -0.109 0.000 1.218 217 A HN 0.245 nan 8.150 nan 0.000 0.517 218 T N -0.711 113.819 114.554 -0.041 0.000 3.361 218 T HA 0.208 4.555 4.350 -0.006 0.000 0.241 218 T C 1.551 176.240 174.700 -0.017 0.000 0.998 218 T CA 0.596 62.677 62.100 -0.031 0.000 1.215 218 T CB -0.235 68.612 68.868 -0.036 0.000 1.196 218 T HN 0.171 nan 8.240 nan 0.000 0.376 219 L N 1.145 122.361 121.223 -0.013 0.000 2.240 219 L HA 0.145 4.482 4.340 -0.006 0.000 0.211 219 L C 0.610 177.480 176.870 0.001 0.000 1.106 219 L CA 0.458 55.294 54.840 -0.006 0.000 0.793 219 L CB -0.280 41.776 42.059 -0.004 0.000 0.927 219 L HN 0.248 nan 8.230 nan 0.000 0.446 220 D N 1.258 121.661 120.400 0.005 0.000 2.479 220 D HA -0.070 4.567 4.640 -0.006 0.000 0.257 220 D C 0.240 176.545 176.300 0.009 0.000 1.230 220 D CA 0.531 54.539 54.000 0.013 0.000 0.912 220 D CB 0.649 41.462 40.800 0.023 0.000 1.130 220 D HN 0.296 nan 8.370 nan 0.000 0.515 221 N N 2.945 121.650 118.700 0.009 0.000 2.765 221 N HA 0.047 4.784 4.740 -0.006 0.000 0.256 221 N C -1.610 173.905 175.510 0.008 0.000 0.985 221 N CA 0.042 53.096 53.050 0.007 0.000 0.980 221 N CB -0.512 37.977 38.487 0.004 0.000 1.701 221 N HN 0.268 nan 8.380 nan 0.000 0.683 222 P HA 0.278 nan 4.420 nan 0.000 0.257 222 P C -0.767 176.539 177.300 0.011 0.000 1.281 222 P CA 0.394 63.498 63.100 0.008 0.000 0.826 222 P CB 0.265 31.968 31.700 0.006 0.000 1.237 223 D N -0.540 119.869 120.400 0.016 0.000 3.077 223 D HA -0.193 4.443 4.640 -0.006 0.000 0.217 223 D C 0.097 176.410 176.300 0.022 0.000 1.162 223 D CA 1.174 55.188 54.000 0.023 0.000 0.943 223 D CB -1.109 39.705 40.800 0.022 0.000 1.122 223 D HN 0.423 nan 8.370 nan 0.000 0.413 224 E N -0.003 120.206 120.200 0.016 0.000 3.254 224 E HA 0.065 4.412 4.350 -0.006 0.000 0.184 224 E C -0.304 176.301 176.600 0.009 0.000 0.967 224 E CA -0.403 56.004 56.400 0.013 0.000 1.311 224 E CB 0.880 30.584 29.700 0.007 0.000 1.071 224 E HN 0.140 nan 8.360 nan 0.000 0.456 225 D N 1.362 121.769 120.400 0.011 0.000 2.393 225 D HA 0.093 4.729 4.640 -0.006 0.000 0.246 225 D C 0.107 176.410 176.300 0.005 0.000 1.275 225 D CA 0.346 54.349 54.000 0.006 0.000 0.979 225 D CB 0.858 41.662 40.800 0.006 0.000 1.101 225 D HN -0.015 nan 8.370 nan 0.000 0.505 226 E N 0.162 120.361 120.200 -0.001 0.000 2.191 226 E HA 0.338 4.684 4.350 -0.006 0.000 0.263 226 E C -0.897 175.696 176.600 -0.012 0.000 0.881 226 E CA -0.489 55.907 56.400 -0.006 0.000 0.757 226 E CB 0.801 30.495 29.700 -0.010 0.000 1.147 226 E HN 0.239 nan 8.360 nan 0.000 0.414 227 I N 3.958 124.520 120.570 -0.012 0.000 2.416 227 I HA 0.176 4.342 4.170 -0.006 0.000 0.288 227 I C 0.556 176.646 176.117 -0.045 0.000 1.051 227 I CA -0.239 61.047 61.300 -0.023 0.000 1.375 227 I CB 0.840 38.831 38.000 -0.014 0.000 1.407 227 I HN 0.567 nan 8.210 nan 0.000 0.516 228 S N 3.651 119.314 115.700 -0.060 0.000 2.745 228 S HA 0.312 4.779 4.470 -0.006 0.000 0.292 228 S C 0.643 175.151 174.600 -0.154 0.000 1.127 228 S CA -0.820 57.329 58.200 -0.086 0.000 1.007 228 S CB 1.490 64.650 63.200 -0.067 0.000 1.165 228 S HN 0.576 nan 8.310 nan 0.000 0.544 229 D N 1.017 121.292 120.400 -0.209 0.000 2.117 229 D HA -0.116 4.520 4.640 -0.006 0.000 0.197 229 D C 1.260 177.263 176.300 -0.496 0.000 0.987 229 D CA 1.304 55.043 54.000 -0.434 0.000 0.829 229 D CB -0.469 40.092 40.800 -0.397 0.000 0.961 229 D HN 0.560 nan 8.370 nan 0.000 0.460 230 D N 1.128 121.397 120.400 -0.219 0.000 2.088 230 D HA -0.127 4.509 4.640 -0.006 0.000 0.191 230 D C 2.431 178.696 176.300 -0.059 0.000 0.992 230 D CA 0.843 54.797 54.000 -0.078 0.000 0.831 230 D CB -0.439 40.348 40.800 -0.022 0.000 0.973 230 D HN 0.048 nan 8.370 nan 0.000 0.447 231 V N 1.582 121.457 119.914 -0.064 0.000 2.428 231 V HA -0.271 3.846 4.120 -0.006 0.000 0.255 231 V C 2.466 178.538 176.094 -0.037 0.000 1.080 231 V CA 1.407 63.682 62.300 -0.041 0.000 1.083 231 V CB -0.474 31.323 31.823 -0.043 0.000 0.665 231 V HN 0.215 nan 8.190 nan 0.000 0.461 232 I N -1.927 118.593 120.570 -0.083 0.000 2.296 232 I HA -0.147 4.020 4.170 -0.006 0.000 0.242 232 I C 2.394 178.552 176.117 0.068 0.000 1.087 232 I CA 1.389 62.659 61.300 -0.049 0.000 1.393 232 I CB -0.351 37.575 38.000 -0.123 0.000 1.093 232 I HN 0.233 nan 8.210 nan 0.000 0.421 233 Y N 1.314 121.609 120.300 -0.008 0.000 2.151 233 Y HA -0.297 4.250 4.550 -0.005 0.000 0.284 233 Y C 2.578 178.469 175.900 -0.014 0.000 1.166 233 Y CA 1.000 59.093 58.100 -0.011 0.000 1.163 233 Y CB -0.194 38.259 38.460 -0.012 0.000 0.974 233 Y HN 0.263 nan 8.280 nan 0.000 0.511 234 E N -0.931 119.358 120.200 0.149 0.000 2.107 234 E HA -0.198 4.148 4.350 -0.006 0.000 0.191 234 E C 2.256 178.882 176.600 0.044 0.000 0.982 234 E CA 0.821 57.265 56.400 0.073 0.000 0.809 234 E CB -0.337 29.390 29.700 0.046 0.000 0.756 234 E HN 0.425 nan 8.360 nan 0.000 0.459 235 C N 1.465 120.787 119.300 0.037 0.000 2.396 235 C HA -0.159 4.298 4.460 -0.006 0.000 0.281 235 C C 2.441 177.442 174.990 0.019 0.000 1.208 235 C CA 1.213 60.240 59.018 0.015 0.000 1.754 235 C CB -0.866 26.876 27.740 0.005 0.000 2.044 235 C HN 0.681 nan 8.230 nan 0.000 0.449 236 C N 1.616 120.938 119.300 0.037 0.000 2.554 236 C HA 0.562 5.019 4.460 -0.006 0.000 0.434 236 C C 1.404 176.413 174.990 0.031 0.000 1.316 236 C CA -0.616 58.421 59.018 0.032 0.000 1.671 236 C CB -2.312 25.453 27.740 0.041 0.000 2.172 236 C HN 1.066 nan 8.230 nan 0.000 0.601 237 G N 1.268 110.083 108.800 0.025 0.000 2.098 237 G HA2 0.234 4.191 3.960 -0.006 0.000 0.252 237 G HA3 0.234 4.191 3.960 -0.006 0.000 0.252 237 G C 0.284 175.183 174.900 -0.001 0.000 0.785 237 G CA 0.688 45.795 45.100 0.012 0.000 1.123 237 G HN 1.649 nan 8.290 nan 0.000 0.375 238 A N 2.254 125.075 122.820 0.001 0.000 2.414 238 A HA 0.933 5.250 4.320 -0.006 0.000 0.306 238 A C -1.991 175.510 177.584 -0.138 0.000 1.054 238 A CA -1.697 50.306 52.037 -0.057 0.000 0.724 238 A CB 1.935 20.908 19.000 -0.044 0.000 1.267 238 A HN 0.244 nan 8.150 nan 0.000 0.418 239 P HA 0.197 nan 4.420 nan 0.000 0.272 239 P C -0.407 176.615 177.300 -0.464 0.000 1.243 239 P CA -0.031 62.931 63.100 -0.230 0.000 0.803 239 P CB 0.381 31.969 31.700 -0.186 0.000 0.974 240 R N 1.070 121.353 120.500 -0.361 0.000 2.686 240 R HA 0.360 4.697 4.340 -0.006 0.000 0.283 240 R C -2.138 174.041 176.300 -0.201 0.000 0.978 240 R CA -1.964 53.879 56.100 -0.428 0.000 0.897 240 R CB 1.138 31.405 30.300 -0.055 0.000 1.192 240 R HN 0.191 nan 8.270 nan 0.000 0.457 241 P HA -0.300 nan 4.420 nan 0.000 0.216 241 P C 1.030 178.309 177.300 -0.036 0.000 1.167 241 P CA 2.506 65.570 63.100 -0.059 0.000 0.914 241 P CB 0.121 31.825 31.700 0.007 0.000 0.793 242 S N -0.740 114.958 115.700 -0.003 0.000 2.377 242 S HA -0.270 4.196 4.470 -0.006 0.000 0.224 242 S C 1.746 176.331 174.600 -0.026 0.000 1.042 242 S CA 1.935 60.134 58.200 -0.001 0.000 1.086 242 S CB -1.722 61.489 63.200 0.019 0.000 0.995 242 S HN 0.100 nan 8.310 nan 0.000 0.428 243 D N 1.837 122.214 120.400 -0.038 0.000 2.137 243 D HA -0.112 4.524 4.640 -0.006 0.000 0.193 243 D C 2.045 178.299 176.300 -0.077 0.000 0.993 243 D CA 1.499 55.464 54.000 -0.058 0.000 0.846 243 D CB -0.827 39.933 40.800 -0.067 0.000 0.990 243 D HN 0.321 nan 8.370 nan 0.000 0.448 244 L N 1.493 122.660 121.223 -0.095 0.000 1.976 244 L HA -0.235 4.101 4.340 -0.006 0.000 0.223 244 L C 2.134 178.951 176.870 -0.088 0.000 1.081 244 L CA 2.050 56.828 54.840 -0.103 0.000 0.784 244 L CB -0.581 41.406 42.059 -0.120 0.000 0.896 244 L HN -0.048 nan 8.230 nan 0.000 0.438 245 K N -1.322 119.035 120.400 -0.070 0.000 2.520 245 K HA -0.143 4.173 4.320 -0.006 0.000 0.197 245 K C 1.619 178.199 176.600 -0.034 0.000 1.043 245 K CA 0.920 57.179 56.287 -0.047 0.000 0.944 245 K CB -0.073 32.416 32.500 -0.020 0.000 0.770 245 K HN 0.568 nan 8.250 nan 0.000 0.480 246 A N -0.242 122.549 122.820 -0.048 0.000 1.901 246 A HA 0.008 4.325 4.320 -0.006 0.000 0.210 246 A C 1.997 179.540 177.584 -0.069 0.000 1.208 246 A CA 0.460 52.470 52.037 -0.045 0.000 0.644 246 A CB -0.237 18.736 19.000 -0.044 0.000 0.863 246 A HN 0.099 nan 8.150 nan 0.000 0.454 247 V N 0.412 120.272 119.914 -0.091 0.000 2.453 247 V HA -0.260 3.857 4.120 -0.006 0.000 0.252 247 V C 2.491 178.510 176.094 -0.125 0.000 1.068 247 V CA 2.014 64.243 62.300 -0.118 0.000 1.070 247 V CB -0.874 30.871 31.823 -0.130 0.000 0.664 247 V HN 0.562 nan 8.190 nan 0.000 0.461 248 L N 0.461 121.616 121.223 -0.113 0.000 2.005 248 L HA -0.149 4.188 4.340 -0.006 0.000 0.207 248 L C 2.457 179.257 176.870 -0.116 0.000 1.072 248 L CA 2.304 57.066 54.840 -0.130 0.000 0.744 248 L CB -0.849 41.141 42.059 -0.115 0.000 0.895 248 L HN 0.277 nan 8.230 nan 0.000 0.433 249 K N -0.977 119.383 120.400 -0.067 0.000 2.044 249 K HA -0.188 4.129 4.320 -0.006 0.000 0.210 249 K C 2.037 178.599 176.600 -0.064 0.000 1.049 249 K CA 1.886 58.145 56.287 -0.046 0.000 0.927 249 K CB -0.186 32.304 32.500 -0.018 0.000 0.713 249 K HN 0.393 nan 8.250 nan 0.000 0.443 250 S N 0.906 116.562 115.700 -0.073 0.000 2.383 250 S HA -0.119 4.348 4.470 -0.006 0.000 0.229 250 S C 1.871 176.406 174.600 -0.109 0.000 1.030 250 S CA 1.404 59.562 58.200 -0.071 0.000 1.002 250 S CB -0.235 62.920 63.200 -0.076 0.000 0.829 250 S HN 0.300 nan 8.310 nan 0.000 0.467 251 I N 0.975 121.451 120.570 -0.157 0.000 2.286 251 I HA -0.129 4.038 4.170 -0.006 0.000 0.245 251 I C 2.049 178.051 176.117 -0.193 0.000 1.104 251 I CA 1.031 62.200 61.300 -0.219 0.000 1.397 251 I CB -0.338 37.512 38.000 -0.249 0.000 1.072 251 I HN 0.230 nan 8.210 nan 0.000 0.417 252 L N 0.178 121.292 121.223 -0.181 0.000 2.044 252 L HA -0.155 4.182 4.340 -0.006 0.000 0.205 252 L C 2.384 179.217 176.870 -0.062 0.000 1.075 252 L CA 1.515 56.254 54.840 -0.168 0.000 0.747 252 L CB -0.385 41.552 42.059 -0.203 0.000 0.903 252 L HN 0.268 nan 8.230 nan 0.000 0.435 253 E N -0.783 119.392 120.200 -0.042 0.000 2.048 253 E HA -0.000 4.346 4.350 -0.006 0.000 0.193 253 E C 0.178 176.784 176.600 0.010 0.000 0.956 253 E CA -0.334 56.064 56.400 -0.003 0.000 0.846 253 E CB 0.091 29.791 29.700 0.001 0.000 0.827 253 E HN 0.311 nan 8.360 nan 0.000 0.466 254 D N 2.420 122.822 120.400 0.004 0.000 2.429 254 D HA -0.051 4.585 4.640 -0.006 0.000 0.233 254 D C -0.037 176.287 176.300 0.041 0.000 1.202 254 D CA 0.583 54.597 54.000 0.024 0.000 0.879 254 D CB 0.333 41.148 40.800 0.025 0.000 1.212 254 D HN 0.078 nan 8.370 nan 0.000 0.465 255 D N 0.127 120.574 120.400 0.077 0.000 2.349 255 D HA -0.097 4.540 4.640 -0.006 0.000 0.239 255 D C 1.274 177.674 176.300 0.166 0.000 1.315 255 D CA -0.222 53.862 54.000 0.139 0.000 0.937 255 D CB 0.318 41.198 40.800 0.134 0.000 1.133 255 D HN 0.476 nan 8.370 nan 0.000 0.489 256 W N 0.772 122.100 121.300 0.047 0.000 2.353 256 W HA -0.019 4.638 4.660 -0.005 0.000 0.319 256 W C 2.627 179.206 176.519 0.100 0.000 1.207 256 W CA 1.967 59.354 57.345 0.069 0.000 1.291 256 W CB -1.037 28.454 29.460 0.053 0.000 1.159 256 W HN 0.612 nan 8.180 nan 0.000 0.478 257 G N -0.473 108.515 108.800 0.313 0.000 2.505 257 G HA2 -0.386 3.571 3.960 -0.006 0.000 0.220 257 G HA3 -0.386 3.571 3.960 -0.006 0.000 0.220 257 G C 1.419 176.433 174.900 0.190 0.000 1.145 257 G CA 2.548 47.762 45.100 0.190 0.000 0.761 257 G HN 0.351 nan 8.290 nan 0.000 0.571 258 T N -0.564 114.087 114.554 0.161 0.000 2.732 258 T HA 0.207 4.554 4.350 -0.006 0.000 0.261 258 T C 2.634 177.444 174.700 0.183 0.000 1.040 258 T CA 1.889 64.092 62.100 0.173 0.000 1.145 258 T CB -0.596 68.342 68.868 0.116 0.000 0.866 258 T HN 0.403 nan 8.240 nan 0.000 0.427 259 A N 1.878 124.740 122.820 0.071 0.000 1.877 259 A HA -0.191 4.126 4.320 -0.006 0.000 0.216 259 A C 2.409 179.973 177.584 -0.033 0.000 1.186 259 A CA 1.812 53.825 52.037 -0.039 0.000 0.620 259 A CB -1.420 17.477 19.000 -0.171 0.000 0.822 259 A HN 0.752 nan 8.150 nan 0.000 0.443 260 H N -1.832 117.191 119.070 -0.078 0.000 2.492 260 H HA -0.211 4.343 4.556 -0.003 0.000 0.296 260 H C 1.717 177.070 175.328 0.042 0.000 1.095 260 H CA 2.146 58.171 56.048 -0.039 0.000 1.281 260 H CB -0.200 29.605 29.762 0.072 0.000 1.374 260 H HN 0.662 nan 8.280 nan 0.000 0.545 261 Y N 1.010 121.391 120.300 0.135 0.000 2.201 261 Y HA -0.060 4.487 4.550 -0.004 0.000 0.292 261 Y C 2.517 178.423 175.900 0.009 0.000 1.119 261 Y CA 1.773 59.927 58.100 0.091 0.000 1.127 261 Y CB -0.529 37.973 38.460 0.070 0.000 1.019 261 Y HN 0.026 nan 8.280 nan 0.000 0.514 262 T N 2.380 116.730 114.554 -0.340 0.000 2.624 262 T HA -0.284 4.063 4.350 -0.006 0.000 0.268 262 T C 1.806 176.299 174.700 -0.344 0.000 1.041 262 T CA 2.175 64.016 62.100 -0.431 0.000 1.159 262 T CB -0.918 67.838 68.868 -0.187 0.000 0.863 262 T HN 0.385 nan 8.240 nan 0.000 0.434 263 L N 1.687 122.761 121.223 -0.249 0.000 1.989 263 L HA -0.063 4.274 4.340 -0.006 0.000 0.211 263 L C 2.120 178.860 176.870 -0.217 0.000 1.071 263 L CA 2.052 56.757 54.840 -0.225 0.000 0.749 263 L CB -1.031 40.883 42.059 -0.241 0.000 0.890 263 L HN 0.313 nan 8.230 nan 0.000 0.431 264 N N -0.952 117.620 118.700 -0.214 0.000 2.258 264 N HA -0.287 4.450 4.740 -0.006 0.000 0.187 264 N C 1.753 177.185 175.510 -0.131 0.000 1.012 264 N CA 1.423 54.390 53.050 -0.139 0.000 0.870 264 N CB -0.023 38.448 38.487 -0.027 0.000 0.977 264 N HN 0.650 nan 8.380 nan 0.000 0.434 265 K N -0.455 119.798 120.400 -0.244 0.000 2.121 265 K HA 0.056 4.373 4.320 -0.006 0.000 0.203 265 K C 1.871 178.371 176.600 -0.166 0.000 1.041 265 K CA 0.651 56.805 56.287 -0.221 0.000 0.969 265 K CB -0.427 31.823 32.500 -0.418 0.000 0.799 265 K HN -0.122 nan 8.250 nan 0.000 0.456 266 V N 3.153 122.949 119.914 -0.196 0.000 2.324 266 V HA -0.299 3.818 4.120 -0.006 0.000 0.250 266 V C 2.757 178.789 176.094 -0.104 0.000 1.060 266 V CA 2.500 64.717 62.300 -0.139 0.000 1.042 266 V CB -0.894 30.843 31.823 -0.144 0.000 0.650 266 V HN 0.515 nan 8.190 nan 0.000 0.450 267 R N 1.252 121.687 120.500 -0.108 0.000 2.093 267 R HA -0.061 4.276 4.340 -0.006 0.000 0.224 267 R C 2.284 178.547 176.300 -0.062 0.000 1.101 267 R CA 1.508 57.558 56.100 -0.083 0.000 0.979 267 R CB -0.796 29.450 30.300 -0.089 0.000 0.877 267 R HN 0.586 nan 8.270 nan 0.000 0.441 268 S N 0.467 116.131 115.700 -0.060 0.000 2.470 268 S HA 0.171 4.638 4.470 -0.006 0.000 0.225 268 S C 2.008 176.591 174.600 -0.029 0.000 1.006 268 S CA 0.265 58.443 58.200 -0.037 0.000 0.934 268 S CB 0.412 63.597 63.200 -0.025 0.000 0.778 268 S HN 0.443 nan 8.310 nan 0.000 0.517 269 A N 1.020 123.817 122.820 -0.039 0.000 2.195 269 A HA 0.369 4.686 4.320 -0.006 0.000 0.210 269 A C 1.874 179.443 177.584 -0.025 0.000 1.165 269 A CA 0.483 52.503 52.037 -0.028 0.000 0.806 269 A CB -0.153 18.826 19.000 -0.035 0.000 0.847 269 A HN 0.476 nan 8.150 nan 0.000 0.482 270 K N -1.474 118.907 120.400 -0.032 0.000 2.477 270 K HA 0.290 4.607 4.320 -0.006 0.000 0.208 270 K C 0.796 177.383 176.600 -0.023 0.000 1.117 270 K CA 0.653 56.925 56.287 -0.025 0.000 1.039 270 K CB 0.273 32.753 32.500 -0.033 0.000 0.937 270 K HN 0.580 nan 8.250 nan 0.000 0.570 271 G N 2.248 111.033 108.800 -0.026 0.000 2.198 271 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.260 271 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.260 271 G C -0.039 174.844 174.900 -0.029 0.000 1.025 271 G CA 0.525 45.611 45.100 -0.023 0.000 0.769 271 G HN 0.201 nan 8.290 nan 0.000 0.507 272 L N -0.442 120.757 121.223 -0.040 0.000 2.468 272 L HA 0.715 5.052 4.340 -0.006 0.000 0.254 272 L C 0.828 177.670 176.870 -0.048 0.000 1.171 272 L CA -0.186 54.625 54.840 -0.048 0.000 0.809 272 L CB 1.234 43.255 42.059 -0.064 0.000 1.155 272 L HN 0.399 nan 8.230 nan 0.000 0.473 273 A N 0.292 123.082 122.820 -0.049 0.000 2.449 273 A HA 0.509 4.826 4.320 -0.006 0.000 0.302 273 A C 0.543 178.095 177.584 -0.052 0.000 1.048 273 A CA -0.651 51.359 52.037 -0.046 0.000 0.708 273 A CB 1.242 20.221 19.000 -0.034 0.000 1.274 273 A HN 0.742 nan 8.150 nan 0.000 0.410 274 L N 1.845 123.035 121.223 -0.055 0.000 2.030 274 L HA -0.347 3.989 4.340 -0.006 0.000 0.222 274 L C 2.288 179.129 176.870 -0.049 0.000 1.082 274 L CA 2.334 57.139 54.840 -0.059 0.000 0.785 274 L CB -0.925 41.103 42.059 -0.052 0.000 0.895 274 L HN 0.867 nan 8.230 nan 0.000 0.439 275 I N -0.295 120.253 120.570 -0.037 0.000 2.103 275 I HA -0.428 3.738 4.170 -0.006 0.000 0.241 275 I C 2.272 178.369 176.117 -0.034 0.000 1.036 275 I CA 1.891 63.175 61.300 -0.027 0.000 1.300 275 I CB -0.763 37.225 38.000 -0.020 0.000 1.010 275 I HN 0.394 nan 8.210 nan 0.000 0.406 276 D N 0.988 121.363 120.400 -0.042 0.000 2.084 276 D HA -0.142 4.494 4.640 -0.006 0.000 0.194 276 D C 2.412 178.672 176.300 -0.067 0.000 0.990 276 D CA 1.375 55.344 54.000 -0.052 0.000 0.826 276 D CB -0.408 40.357 40.800 -0.058 0.000 0.971 276 D HN 0.340 nan 8.370 nan 0.000 0.453 277 L N 0.925 122.103 121.223 -0.075 0.000 1.971 277 L HA -0.213 4.123 4.340 -0.006 0.000 0.215 277 L C 2.729 179.551 176.870 -0.080 0.000 1.072 277 L CA 0.986 55.774 54.840 -0.088 0.000 0.758 277 L CB -0.560 41.442 42.059 -0.095 0.000 0.889 277 L HN 0.035 nan 8.230 nan 0.000 0.433 278 I N -0.267 120.264 120.570 -0.066 0.000 2.074 278 I HA -0.424 3.743 4.170 -0.006 0.000 0.238 278 I C 2.657 178.743 176.117 -0.051 0.000 1.037 278 I CA 1.991 63.258 61.300 -0.054 0.000 1.301 278 I CB -0.560 37.419 38.000 -0.034 0.000 1.016 278 I HN 0.426 nan 8.210 nan 0.000 0.400 279 E N 1.050 121.225 120.200 -0.042 0.000 2.055 279 E HA -0.288 4.059 4.350 -0.006 0.000 0.209 279 E C 2.203 178.772 176.600 -0.053 0.000 1.036 279 E CA 2.041 58.418 56.400 -0.038 0.000 0.849 279 E CB -0.494 29.188 29.700 -0.031 0.000 0.767 279 E HN 0.551 nan 8.360 nan 0.000 0.461 280 G N 1.084 109.842 108.800 -0.069 0.000 2.505 280 G HA2 -0.281 3.676 3.960 -0.006 0.000 0.220 280 G HA3 -0.281 3.676 3.960 -0.006 0.000 0.220 280 G C 1.657 176.502 174.900 -0.092 0.000 1.145 280 G CA 1.273 46.322 45.100 -0.084 0.000 0.761 280 G HN 0.344 nan 8.290 nan 0.000 0.571 281 I N 0.169 120.682 120.570 -0.096 0.000 2.179 281 I HA -0.173 3.994 4.170 -0.006 0.000 0.242 281 I C 2.811 178.862 176.117 -0.110 0.000 1.088 281 I CA 0.588 61.820 61.300 -0.113 0.000 1.357 281 I CB -0.389 37.544 38.000 -0.110 0.000 1.051 281 I HN 0.034 nan 8.210 nan 0.000 0.409 282 V N 1.101 120.970 119.914 -0.075 0.000 2.370 282 V HA -0.370 3.746 4.120 -0.006 0.000 0.252 282 V C 2.509 178.563 176.094 -0.066 0.000 1.068 282 V CA 2.235 64.502 62.300 -0.055 0.000 1.061 282 V CB -0.699 31.106 31.823 -0.030 0.000 0.656 282 V HN 0.434 nan 8.190 nan 0.000 0.455 283 K N -0.518 119.840 120.400 -0.069 0.000 2.044 283 K HA -0.055 4.262 4.320 -0.006 0.000 0.204 283 K C 2.070 178.611 176.600 -0.098 0.000 1.049 283 K CA 1.014 57.262 56.287 -0.065 0.000 0.945 283 K CB -0.058 32.413 32.500 -0.047 0.000 0.724 283 K HN 0.261 nan 8.250 nan 0.000 0.440 284 I N 1.546 122.039 120.570 -0.129 0.000 2.361 284 I HA -0.220 3.947 4.170 -0.006 0.000 0.251 284 I C 2.095 177.993 176.117 -0.365 0.000 1.133 284 I CA 0.960 62.152 61.300 -0.180 0.000 1.413 284 I CB -0.696 37.204 38.000 -0.167 0.000 1.073 284 I HN 0.268 nan 8.210 nan 0.000 0.424 285 L N 0.521 121.537 121.223 -0.346 0.000 2.375 285 L HA 0.003 4.340 4.340 -0.006 0.000 0.215 285 L C 2.252 178.985 176.870 -0.229 0.000 1.108 285 L CA 1.233 55.803 54.840 -0.450 0.000 0.830 285 L CB -0.668 41.262 42.059 -0.215 0.000 0.959 285 L HN 0.202 nan 8.230 nan 0.000 0.457 286 E N -0.906 119.220 120.200 -0.125 0.000 2.409 286 E HA -0.181 4.166 4.350 -0.006 0.000 0.198 286 E C 0.660 177.257 176.600 -0.005 0.000 1.024 286 E CA 0.780 57.156 56.400 -0.040 0.000 0.861 286 E CB 0.212 29.894 29.700 -0.030 0.000 0.788 286 E HN 0.527 nan 8.360 nan 0.000 0.521 287 D N -0.805 119.588 120.400 -0.012 0.000 2.367 287 D HA -0.009 4.628 4.640 -0.006 0.000 0.207 287 D C 0.111 176.545 176.300 0.222 0.000 1.034 287 D CA 0.063 54.111 54.000 0.080 0.000 0.861 287 D CB 0.175 41.020 40.800 0.075 0.000 0.943 287 D HN 0.244 nan 8.370 nan 0.000 0.515 288 Y N 1.474 121.804 120.300 0.049 0.000 2.459 288 Y HA 0.010 4.557 4.550 -0.006 0.000 0.349 288 Y C 1.005 176.924 175.900 0.031 0.000 1.266 288 Y CA -0.099 58.035 58.100 0.057 0.000 1.483 288 Y CB 0.601 39.126 38.460 0.109 0.000 1.362 288 Y HN -0.242 nan 8.280 nan 0.000 0.628 289 E N 2.416 122.711 120.200 0.160 0.000 2.674 289 E HA 0.209 4.555 4.350 -0.006 0.000 0.240 289 E C -0.653 175.965 176.600 0.031 0.000 1.213 289 E CA -0.289 56.152 56.400 0.069 0.000 1.357 289 E CB 0.095 29.815 29.700 0.032 0.000 1.467 289 E HN 0.386 nan 8.360 nan 0.000 0.448 290 L N 1.207 122.449 121.223 0.031 0.000 2.557 290 L HA -0.221 4.115 4.340 -0.006 0.000 0.308 290 L C 1.790 178.621 176.870 -0.064 0.000 1.283 290 L CA 0.315 55.118 54.840 -0.062 0.000 0.847 290 L CB 0.114 42.105 42.059 -0.115 0.000 1.088 290 L HN 0.378 nan 8.230 nan 0.000 0.537 291 Q N 1.790 121.533 119.800 -0.095 0.000 1.937 291 Q HA 0.000 4.337 4.340 -0.006 0.000 0.198 291 Q C 0.583 176.552 176.000 -0.052 0.000 0.977 291 Q CA 1.335 57.101 55.803 -0.062 0.000 0.836 291 Q CB 0.048 28.748 28.738 -0.062 0.000 0.899 291 Q HN 0.616 nan 8.270 nan 0.000 0.437 292 N N 0.348 119.013 118.700 -0.060 0.000 2.508 292 N HA -0.010 4.727 4.740 -0.006 0.000 0.285 292 N C 0.161 175.645 175.510 -0.043 0.000 1.144 292 N CA 0.138 53.165 53.050 -0.038 0.000 0.978 292 N CB 1.240 39.714 38.487 -0.022 0.000 1.180 292 N HN 0.364 nan 8.380 nan 0.000 0.484 293 E N 1.594 121.776 120.200 -0.030 0.000 2.150 293 E HA -0.147 4.200 4.350 -0.006 0.000 0.193 293 E C 0.677 177.251 176.600 -0.044 0.000 0.985 293 E CA 1.068 57.446 56.400 -0.036 0.000 0.814 293 E CB 0.248 29.928 29.700 -0.032 0.000 0.752 293 E HN 0.630 nan 8.360 nan 0.000 0.466 294 E N -0.300 119.885 120.200 -0.025 0.000 2.160 294 E HA -0.160 4.187 4.350 -0.006 0.000 0.195 294 E C 1.975 178.600 176.600 0.043 0.000 0.991 294 E CA 1.402 57.793 56.400 -0.016 0.000 0.810 294 E CB -0.039 29.727 29.700 0.111 0.000 0.742 294 E HN 0.231 nan 8.360 nan 0.000 0.466 295 T N 0.879 115.440 114.554 0.012 0.000 2.684 295 T HA -0.210 4.137 4.350 -0.006 0.000 0.267 295 T C 1.838 176.527 174.700 -0.018 0.000 1.036 295 T CA 1.594 63.675 62.100 -0.032 0.000 1.148 295 T CB -0.142 68.605 68.868 -0.202 0.000 0.863 295 T HN 0.026 nan 8.240 nan 0.000 0.436 296 R N 0.803 121.279 120.500 -0.040 0.000 2.070 296 R HA -0.047 4.290 4.340 -0.006 0.000 0.232 296 R C 2.292 178.580 176.300 -0.020 0.000 1.138 296 R CA 1.338 57.426 56.100 -0.020 0.000 0.936 296 R CB -1.144 29.139 30.300 -0.028 0.000 0.839 296 R HN 0.234 nan 8.270 nan 0.000 0.429 297 V N 1.006 120.873 119.914 -0.078 0.000 2.227 297 V HA -0.392 3.725 4.120 -0.006 0.000 0.249 297 V C 2.299 178.325 176.094 -0.113 0.000 1.046 297 V CA 2.413 64.624 62.300 -0.148 0.000 1.015 297 V CB -0.907 30.735 31.823 -0.301 0.000 0.648 297 V HN 0.519 nan 8.190 nan 0.000 0.460 298 H N -0.837 118.244 119.070 0.018 0.000 2.400 298 H HA -0.209 4.344 4.556 -0.005 0.000 0.295 298 H C 2.133 177.490 175.328 0.048 0.000 1.118 298 H CA 2.180 58.247 56.048 0.032 0.000 1.256 298 H CB -0.445 29.339 29.762 0.036 0.000 1.365 298 H HN 0.309 nan 8.280 nan 0.000 0.502 299 L N 0.925 122.244 121.223 0.159 0.000 1.976 299 L HA -0.128 4.209 4.340 -0.006 0.000 0.209 299 L C 2.503 179.426 176.870 0.088 0.000 1.071 299 L CA 1.360 56.284 54.840 0.141 0.000 0.746 299 L CB -1.055 41.098 42.059 0.158 0.000 0.890 299 L HN 0.134 nan 8.230 nan 0.000 0.432 300 L N -1.176 120.078 121.223 0.053 0.000 2.042 300 L HA -0.235 4.101 4.340 -0.006 0.000 0.210 300 L C 2.311 179.199 176.870 0.030 0.000 1.076 300 L CA 1.673 56.531 54.840 0.029 0.000 0.749 300 L CB -1.093 40.970 42.059 0.007 0.000 0.893 300 L HN 0.338 nan 8.230 nan 0.000 0.432 301 T N -0.125 114.448 114.554 0.032 0.000 2.569 301 T HA -0.222 4.125 4.350 -0.006 0.000 0.263 301 T C 1.885 176.619 174.700 0.056 0.000 1.074 301 T CA 1.490 63.611 62.100 0.036 0.000 1.176 301 T CB -0.162 68.734 68.868 0.047 0.000 0.863 301 T HN 0.282 nan 8.240 nan 0.000 0.410 302 K N 0.631 121.080 120.400 0.082 0.000 2.032 302 K HA -0.051 4.265 4.320 -0.006 0.000 0.209 302 K C 2.316 178.955 176.600 0.066 0.000 1.048 302 K CA 0.972 57.308 56.287 0.081 0.000 0.927 302 K CB -0.407 32.151 32.500 0.095 0.000 0.712 302 K HN 0.134 nan 8.250 nan 0.000 0.441 303 L N 0.842 122.100 121.223 0.059 0.000 2.042 303 L HA -0.190 4.147 4.340 -0.006 0.000 0.210 303 L C 2.520 179.417 176.870 0.045 0.000 1.076 303 L CA 1.881 56.746 54.840 0.042 0.000 0.749 303 L CB -1.444 40.634 42.059 0.032 0.000 0.893 303 L HN 0.216 nan 8.230 nan 0.000 0.432 304 A N -0.746 122.100 122.820 0.044 0.000 1.969 304 A HA -0.201 4.116 4.320 -0.006 0.000 0.218 304 A C 1.969 179.599 177.584 0.077 0.000 1.169 304 A CA 1.719 53.783 52.037 0.046 0.000 0.635 304 A CB -0.415 18.598 19.000 0.021 0.000 0.810 304 A HN 0.362 nan 8.150 nan 0.000 0.445 305 D N -0.025 120.421 120.400 0.078 0.000 2.103 305 D HA -0.095 4.542 4.640 -0.006 0.000 0.199 305 D C 1.936 178.318 176.300 0.136 0.000 0.978 305 D CA 0.847 54.916 54.000 0.115 0.000 0.829 305 D CB -0.186 40.669 40.800 0.090 0.000 0.981 305 D HN 0.313 nan 8.370 nan 0.000 0.464 306 I N 1.172 121.794 120.570 0.088 0.000 2.069 306 I HA -0.241 3.926 4.170 -0.006 0.000 0.237 306 I C 2.375 178.528 176.117 0.060 0.000 1.053 306 I CA 1.241 62.578 61.300 0.063 0.000 1.311 306 I CB -1.265 36.758 38.000 0.039 0.000 1.030 306 I HN 0.185 nan 8.210 nan 0.000 0.398 307 E N 0.113 120.351 120.200 0.063 0.000 2.114 307 E HA -0.318 4.029 4.350 -0.006 0.000 0.199 307 E C 2.391 179.042 176.600 0.086 0.000 1.008 307 E CA 1.841 58.276 56.400 0.058 0.000 0.810 307 E CB -0.322 29.415 29.700 0.061 0.000 0.739 307 E HN 0.504 nan 8.360 nan 0.000 0.456 308 Y N 0.917 121.219 120.300 0.003 0.000 2.163 308 Y HA -0.147 4.399 4.550 -0.006 0.000 0.288 308 Y C 2.506 178.409 175.900 0.005 0.000 1.136 308 Y CA 1.877 59.980 58.100 0.003 0.000 1.147 308 Y CB -0.501 37.962 38.460 0.004 0.000 0.987 308 Y HN -0.028 nan 8.280 nan 0.000 0.509 309 S N 0.224 115.865 115.700 -0.100 0.000 2.399 309 S HA -0.171 4.296 4.470 -0.006 0.000 0.231 309 S C 1.908 176.409 174.600 -0.164 0.000 1.022 309 S CA 1.512 59.606 58.200 -0.175 0.000 0.983 309 S CB -0.480 62.704 63.200 -0.027 0.000 0.803 309 S HN 0.384 nan 8.310 nan 0.000 0.480 310 I N 2.195 122.706 120.570 -0.098 0.000 2.179 310 I HA -0.172 3.995 4.170 -0.006 0.000 0.242 310 I C 2.508 178.565 176.117 -0.099 0.000 1.088 310 I CA 1.358 62.613 61.300 -0.074 0.000 1.357 310 I CB -0.703 37.273 38.000 -0.039 0.000 1.051 310 I HN 0.325 nan 8.210 nan 0.000 0.409 311 S N -0.013 115.611 115.700 -0.127 0.000 2.528 311 S HA -0.174 4.293 4.470 -0.006 0.000 0.244 311 S C 1.545 176.058 174.600 -0.145 0.000 0.982 311 S CA 1.056 59.186 58.200 -0.117 0.000 0.953 311 S CB -0.506 62.630 63.200 -0.106 0.000 0.754 311 S HN 0.509 nan 8.310 nan 0.000 0.529 312 K N 0.523 120.813 120.400 -0.182 0.000 2.447 312 K HA 0.319 4.636 4.320 -0.006 0.000 0.205 312 K C 0.522 177.065 176.600 -0.095 0.000 1.059 312 K CA 0.194 56.390 56.287 -0.151 0.000 1.065 312 K CB 0.749 33.120 32.500 -0.215 0.000 0.885 312 K HN 0.408 nan 8.250 nan 0.000 0.545 313 G N 1.482 110.234 108.800 -0.079 0.000 2.547 313 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.226 313 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.226 313 G C 0.430 175.305 174.900 -0.043 0.000 0.871 313 G CA 0.037 45.106 45.100 -0.051 0.000 1.142 313 G HN 0.403 nan 8.290 nan 0.000 0.362 314 G N 0.943 109.721 108.800 -0.037 0.000 2.728 314 G HA2 0.427 4.383 3.960 -0.006 0.000 0.223 314 G HA3 0.427 4.383 3.960 -0.006 0.000 0.223 314 G C 0.651 175.545 174.900 -0.009 0.000 1.379 314 G CA 0.834 45.919 45.100 -0.024 0.000 0.870 314 G HN 1.357 nan 8.290 nan 0.000 0.591 315 N N 0.159 118.856 118.700 -0.004 0.000 2.969 315 N HA 0.046 4.783 4.740 -0.006 0.000 0.230 315 N C -0.203 175.312 175.510 0.007 0.000 1.397 315 N CA -0.208 52.845 53.050 0.006 0.000 0.762 315 N CB 0.737 39.233 38.487 0.016 0.000 1.495 315 N HN 0.065 nan 8.380 nan 0.000 0.583 316 D N 1.422 121.822 120.400 -0.000 0.000 2.345 316 D HA -0.284 4.353 4.640 -0.006 0.000 0.190 316 D C 1.192 177.491 176.300 -0.001 0.000 1.024 316 D CA 1.869 55.865 54.000 -0.006 0.000 0.893 316 D CB 0.373 41.168 40.800 -0.009 0.000 0.907 316 D HN 0.684 nan 8.370 nan 0.000 0.452 317 Q N 0.102 119.913 119.800 0.018 0.000 1.967 317 Q HA -0.103 4.234 4.340 -0.006 0.000 0.202 317 Q C 2.726 178.759 176.000 0.054 0.000 0.985 317 Q CA 0.935 56.762 55.803 0.040 0.000 0.839 317 Q CB -0.147 28.632 28.738 0.069 0.000 0.906 317 Q HN 0.361 nan 8.270 nan 0.000 0.423 318 I N 1.060 121.667 120.570 0.062 0.000 2.118 318 I HA -0.364 3.802 4.170 -0.006 0.000 0.241 318 I C 2.446 178.600 176.117 0.062 0.000 1.070 318 I CA 1.560 62.906 61.300 0.077 0.000 1.327 318 I CB -0.566 37.470 38.000 0.061 0.000 1.034 318 I HN 0.321 nan 8.210 nan 0.000 0.405 319 Q N 0.597 120.417 119.800 0.033 0.000 2.197 319 Q HA -0.183 4.154 4.340 -0.006 0.000 0.207 319 Q C 2.300 178.301 176.000 0.002 0.000 0.984 319 Q CA 1.599 57.413 55.803 0.019 0.000 0.869 319 Q CB -0.509 28.231 28.738 0.002 0.000 0.906 319 Q HN 0.703 nan 8.270 nan 0.000 0.426 320 G N 0.398 109.187 108.800 -0.018 0.000 2.404 320 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.214 320 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.214 320 G C 1.481 176.336 174.900 -0.075 0.000 1.189 320 G CA 0.701 45.758 45.100 -0.071 0.000 0.789 320 G HN 0.262 nan 8.290 nan 0.000 0.533 321 S N 1.180 116.881 115.700 0.001 0.000 2.419 321 S HA -0.045 4.422 4.470 -0.006 0.000 0.235 321 S C 2.689 177.378 174.600 0.148 0.000 1.019 321 S CA 1.142 59.410 58.200 0.113 0.000 0.982 321 S CB -0.290 63.126 63.200 0.360 0.000 0.789 321 S HN 0.587 nan 8.310 nan 0.000 0.490 322 A N 1.112 123.996 122.820 0.107 0.000 1.902 322 A HA -0.035 4.282 4.320 -0.006 0.000 0.217 322 A C 2.320 179.938 177.584 0.056 0.000 1.181 322 A CA 1.446 53.545 52.037 0.104 0.000 0.623 322 A CB -0.812 18.232 19.000 0.074 0.000 0.818 322 A HN 0.357 nan 8.150 nan 0.000 0.443 323 V N 0.427 120.338 119.914 -0.005 0.000 2.295 323 V HA -0.277 3.840 4.120 -0.006 0.000 0.246 323 V C 2.428 178.470 176.094 -0.086 0.000 1.049 323 V CA 2.040 64.316 62.300 -0.041 0.000 1.024 323 V CB -0.781 30.998 31.823 -0.073 0.000 0.648 323 V HN 0.575 nan 8.190 nan 0.000 0.447 324 I N 0.807 121.272 120.570 -0.175 0.000 2.179 324 I HA -0.169 3.998 4.170 -0.006 0.000 0.242 324 I C 2.662 178.662 176.117 -0.195 0.000 1.088 324 I CA 1.790 62.890 61.300 -0.334 0.000 1.357 324 I CB -1.140 36.436 38.000 -0.707 0.000 1.051 324 I HN 0.401 nan 8.210 nan 0.000 0.409 325 G N 0.717 109.533 108.800 0.025 0.000 2.480 325 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.216 325 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.216 325 G C 1.888 176.890 174.900 0.171 0.000 1.200 325 G CA 1.075 46.361 45.100 0.311 0.000 0.782 325 G HN 0.498 nan 8.290 nan 0.000 0.554 326 A N 0.938 123.826 122.820 0.113 0.000 1.873 326 A HA -0.092 4.225 4.320 -0.006 0.000 0.218 326 A C 2.394 180.044 177.584 0.110 0.000 1.193 326 A CA 1.796 53.895 52.037 0.104 0.000 0.629 326 A CB -0.428 18.621 19.000 0.081 0.000 0.826 326 A HN 0.306 nan 8.150 nan 0.000 0.447 327 I N -0.473 120.124 120.570 0.044 0.000 2.208 327 I HA -0.220 3.946 4.170 -0.006 0.000 0.245 327 I C 2.407 178.539 176.117 0.025 0.000 1.097 327 I CA 2.000 63.302 61.300 0.003 0.000 1.363 327 I CB -1.105 36.807 38.000 -0.147 0.000 1.051 327 I HN 0.427 nan 8.210 nan 0.000 0.413 328 K N 0.867 121.281 120.400 0.023 0.000 1.973 328 K HA -0.089 4.227 4.320 -0.006 0.000 0.210 328 K C 2.296 179.014 176.600 0.197 0.000 1.045 328 K CA 1.475 57.812 56.287 0.084 0.000 0.937 328 K CB -0.178 32.386 32.500 0.107 0.000 0.721 328 K HN 0.200 nan 8.250 nan 0.000 0.438 329 A N 1.138 124.073 122.820 0.191 0.000 1.896 329 A HA -0.283 4.034 4.320 -0.006 0.000 0.220 329 A C 2.111 179.795 177.584 0.166 0.000 1.206 329 A CA 2.933 55.066 52.037 0.161 0.000 0.647 329 A CB -1.299 17.777 19.000 0.125 0.000 0.828 329 A HN 0.577 nan 8.150 nan 0.000 0.455 330 S N -1.589 114.237 115.700 0.211 0.000 2.440 330 S HA -0.060 4.406 4.470 -0.006 0.000 0.238 330 S C 0.641 175.371 174.600 0.217 0.000 1.010 330 S CA 0.839 59.170 58.200 0.217 0.000 0.972 330 S CB -0.529 62.831 63.200 0.266 0.000 0.774 330 S HN 0.295 nan 8.310 nan 0.000 0.501 331 F N 3.076 123.065 119.950 0.065 0.000 2.759 331 F HA 0.315 4.839 4.527 -0.005 0.000 0.322 331 F C 1.141 176.975 175.800 0.055 0.000 1.199 331 F CA -1.175 56.863 58.000 0.063 0.000 1.272 331 F CB -0.258 38.782 39.000 0.066 0.000 1.467 331 F HN 0.461 nan 8.300 nan 0.000 0.561 332 E N -1.623 118.647 120.200 0.117 0.000 2.624 332 E HA 0.241 4.588 4.350 -0.006 0.000 0.210 332 E C -0.139 176.480 176.600 0.032 0.000 0.997 332 E CA -0.277 56.172 56.400 0.082 0.000 0.999 332 E CB 0.301 30.043 29.700 0.069 0.000 1.040 332 E HN 0.193 nan 8.360 nan 0.000 0.469 333 N N 0.000 118.694 118.700 -0.010 0.000 1.763 333 N HA 0.000 4.737 4.740 -0.006 0.000 0.220 333 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 333 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 333 N HN 0.000 nan 8.380 nan 0.000 0.667