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 2pgr_1_A DATA FIRST_RESID 5 DATA SEQUENCE QEPIDFLKKE ELKNIDLSQX SKKERYKIWK RIPKCELHCH LDLCFSADFF DATA SEQUENCE VSCIRKYNLQ PNLSDEEVLD YYLFAKGGKS LGEFVEKAIK VADIFHDYEV DATA SEQUENCE IEDLAKHAVF NKYKEGVVLX EFRYSPTFVA FKYNLDIELI HQAIVKGIKE DATA SEQUENCE VVELLDHKIH VALXCIGDTG HEAANIKASA DFCLKHKADF VGFDHGGHEV DATA SEQUENCE DLKEYKEIFD YVRESGVPLS VHAGEDVTLP NLNTLYSAIQ VLKVERIGHG DATA SEQUENCE IRVAESQELI DXVKEKNILL EVCPISNVLL KNAKSXDTHP IRQLYDAGVK DATA SEQUENCE VSVNSDDPGX FLTNINDDYE ELYTHLNFTL EDFXKXNEWA LEKSFXDSNI DATA SEQUENCE KDKIKNLYF 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.035 176.000 0.058 0.000 1.003 5 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 5 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 6 E N 0.318 120.556 120.200 0.063 0.000 2.299 6 E HA 0.365 4.715 4.350 0.001 0.000 0.260 6 E C -1.925 174.680 176.600 0.008 0.000 0.944 6 E CA -2.077 54.372 56.400 0.081 0.000 0.815 6 E CB 1.020 30.812 29.700 0.154 0.000 1.252 6 E HN 0.488 nan 8.360 nan 0.000 0.418 7 P HA -0.048 nan 4.420 nan 0.000 0.216 7 P C 0.161 177.352 177.300 -0.181 0.000 1.153 7 P CA 1.251 64.312 63.100 -0.066 0.000 0.858 7 P CB 0.244 31.917 31.700 -0.046 0.000 0.789 8 I N -0.160 120.219 120.570 -0.318 0.000 2.336 8 I HA 0.146 4.316 4.170 0.001 0.000 0.292 8 I C 0.065 175.863 176.117 -0.531 0.000 0.991 8 I CA -0.784 60.190 61.300 -0.544 0.000 1.227 8 I CB 1.131 38.548 38.000 -0.971 0.000 1.366 8 I HN -0.239 nan 8.210 nan 0.000 0.466 9 D N 6.987 127.168 120.400 -0.364 0.000 2.453 9 D HA 0.226 4.866 4.640 0.001 0.000 0.223 9 D C -0.459 175.713 176.300 -0.213 0.000 1.183 9 D CA -0.196 53.682 54.000 -0.202 0.000 0.933 9 D CB 0.147 40.879 40.800 -0.113 0.000 1.038 9 D HN 0.049 nan 8.370 nan 0.000 0.513 10 F N 2.534 122.471 119.950 -0.022 0.000 2.563 10 F HA 0.124 4.650 4.527 -0.001 0.000 0.363 10 F C 1.014 176.786 175.800 -0.046 0.000 1.123 10 F CA -0.327 57.644 58.000 -0.048 0.000 1.307 10 F CB 0.450 39.447 39.000 -0.006 0.000 1.115 10 F HN 0.150 nan 8.300 nan 0.000 0.592 11 L N 4.596 125.889 121.223 0.117 0.000 2.453 11 L HA 0.112 4.453 4.340 0.001 0.000 0.272 11 L C 0.333 177.223 176.870 0.033 0.000 1.182 11 L CA -0.163 54.703 54.840 0.043 0.000 0.858 11 L CB 0.172 42.243 42.059 0.020 0.000 1.120 11 L HN 0.456 nan 8.230 nan 0.000 0.474 12 K N 2.804 123.216 120.400 0.020 0.000 2.118 12 K HA 0.239 4.560 4.320 0.001 0.000 0.254 12 K C 0.647 177.251 176.600 0.007 0.000 0.961 12 K CA -0.662 55.626 56.287 0.002 0.000 0.876 12 K CB 1.730 34.235 32.500 0.008 0.000 1.077 12 K HN 0.387 nan 8.250 nan 0.000 0.440 13 K N 1.242 121.648 120.400 0.009 0.000 2.160 13 K HA -0.212 4.109 4.320 0.001 0.000 0.206 13 K C 1.247 177.864 176.600 0.027 0.000 1.047 13 K CA 1.706 58.011 56.287 0.031 0.000 0.930 13 K CB 0.163 32.692 32.500 0.047 0.000 0.720 13 K HN 0.418 nan 8.250 nan 0.000 0.450 14 E N 0.718 120.929 120.200 0.019 0.000 2.152 14 E HA -0.124 4.226 4.350 0.001 0.000 0.192 14 E C 1.367 177.974 176.600 0.013 0.000 0.983 14 E CA 0.987 57.397 56.400 0.016 0.000 0.818 14 E CB 0.085 29.792 29.700 0.012 0.000 0.758 14 E HN 0.336 nan 8.360 nan 0.000 0.467 15 E N 0.175 120.382 120.200 0.011 0.000 2.371 15 E HA -0.010 4.340 4.350 0.001 0.000 0.194 15 E C 1.742 178.347 176.600 0.008 0.000 1.012 15 E CA 0.118 56.521 56.400 0.006 0.000 0.860 15 E CB 0.020 29.720 29.700 0.001 0.000 0.811 15 E HN 0.248 nan 8.360 nan 0.000 0.502 16 L N 1.504 122.739 121.223 0.019 0.000 2.083 16 L HA -0.217 4.124 4.340 0.001 0.000 0.209 16 L C 2.525 179.410 176.870 0.025 0.000 1.083 16 L CA 1.476 56.333 54.840 0.029 0.000 0.752 16 L CB -0.592 41.496 42.059 0.048 0.000 0.899 16 L HN 0.161 nan 8.230 nan 0.000 0.433 17 K N -0.625 119.787 120.400 0.021 0.000 2.211 17 K HA -0.105 4.216 4.320 0.001 0.000 0.203 17 K C 1.369 177.976 176.600 0.011 0.000 1.050 17 K CA 1.293 57.591 56.287 0.018 0.000 0.945 17 K CB -0.259 32.251 32.500 0.016 0.000 0.732 17 K HN 0.272 nan 8.250 nan 0.000 0.451 18 N N 0.903 119.605 118.700 0.004 0.000 2.467 18 N HA 0.078 4.819 4.740 0.001 0.000 0.184 18 N C 0.080 175.583 175.510 -0.012 0.000 1.106 18 N CA 0.491 53.538 53.050 -0.003 0.000 0.892 18 N CB 0.207 38.690 38.487 -0.007 0.000 0.969 18 N HN 0.273 nan 8.380 nan 0.000 0.454 19 I N 1.334 121.896 120.570 -0.012 0.000 2.297 19 I HA 0.061 4.231 4.170 0.001 0.000 0.291 19 I C -0.077 176.027 176.117 -0.020 0.000 1.033 19 I CA -0.579 60.703 61.300 -0.031 0.000 1.253 19 I CB 0.858 38.831 38.000 -0.045 0.000 1.396 19 I HN -0.265 nan 8.210 nan 0.000 0.476 20 D N 7.195 127.579 120.400 -0.025 0.000 2.456 20 D HA 0.216 4.856 4.640 0.001 0.000 0.219 20 D C 0.865 177.149 176.300 -0.026 0.000 1.126 20 D CA -0.186 53.810 54.000 -0.006 0.000 0.890 20 D CB 1.049 41.849 40.800 0.001 0.000 1.025 20 D HN 0.444 nan 8.370 nan 0.000 0.511 21 L N 2.328 123.537 121.223 -0.022 0.000 2.201 21 L HA -0.155 4.186 4.340 0.001 0.000 0.212 21 L C 2.411 179.301 176.870 0.033 0.000 1.105 21 L CA 1.033 55.817 54.840 -0.095 0.000 0.775 21 L CB -0.310 41.631 42.059 -0.197 0.000 0.913 21 L HN 0.384 nan 8.230 nan 0.000 0.440 22 S N -1.525 114.246 115.700 0.118 0.000 2.419 22 S HA -0.110 4.360 4.470 0.001 0.000 0.233 22 S C 1.228 175.869 174.600 0.069 0.000 1.016 22 S CA 0.402 58.683 58.200 0.135 0.000 0.974 22 S CB -0.177 63.087 63.200 0.106 0.000 0.786 22 S HN 0.335 nan 8.310 nan 0.000 0.492 26 K N 1.128 121.572 120.400 0.073 0.000 2.063 26 K HA -0.098 4.223 4.320 0.001 0.000 0.208 26 K C 2.055 178.744 176.600 0.149 0.000 1.048 26 K CA 1.909 58.289 56.287 0.156 0.000 0.928 26 K CB -0.357 32.245 32.500 0.170 0.000 0.713 26 K HN 0.585 nan 8.250 nan 0.000 0.442 27 K N 0.366 120.794 120.400 0.047 0.000 2.032 27 K HA -0.185 4.135 4.320 0.001 0.000 0.209 27 K C 1.771 178.363 176.600 -0.013 0.000 1.048 27 K CA 1.777 58.068 56.287 0.006 0.000 0.927 27 K CB 0.064 32.550 32.500 -0.023 0.000 0.712 27 K HN 0.135 nan 8.250 nan 0.000 0.441 28 E N 0.303 120.469 120.200 -0.056 0.000 2.208 28 E HA -0.118 4.233 4.350 0.001 0.000 0.193 28 E C 2.080 178.533 176.600 -0.245 0.000 0.988 28 E CA 0.741 57.068 56.400 -0.122 0.000 0.828 28 E CB 0.021 29.656 29.700 -0.108 0.000 0.763 28 E HN 0.334 nan 8.360 nan 0.000 0.478 29 R N -0.234 120.088 120.500 -0.296 0.000 2.075 29 R HA -0.100 4.241 4.340 0.001 0.000 0.232 29 R C 2.174 177.857 176.300 -1.027 0.000 1.126 29 R CA 0.961 56.628 56.100 -0.722 0.000 0.963 29 R CB -0.334 29.607 30.300 -0.598 0.000 0.858 29 R HN 0.257 nan 8.270 nan 0.000 0.435 30 Y N 1.091 121.076 120.300 -0.525 0.000 2.333 30 Y HA -0.168 4.382 4.550 0.001 0.000 0.290 30 Y C 2.194 177.947 175.900 -0.245 0.000 1.144 30 Y CA 1.306 59.248 58.100 -0.264 0.000 1.228 30 Y CB 0.083 38.538 38.460 -0.009 0.000 0.985 30 Y HN -0.010 nan 8.280 nan 0.000 0.542 31 K N -0.455 119.857 120.400 -0.146 0.000 2.097 31 K HA -0.148 4.173 4.320 0.001 0.000 0.205 31 K C 1.661 178.116 176.600 -0.241 0.000 1.050 31 K CA 1.103 57.292 56.287 -0.163 0.000 0.938 31 K CB -0.065 32.348 32.500 -0.145 0.000 0.718 31 K HN 0.231 nan 8.250 nan 0.000 0.442 32 I N -0.300 120.032 120.570 -0.398 0.000 2.286 32 I HA -0.191 3.979 4.170 0.001 0.000 0.245 32 I C 1.933 177.901 176.117 -0.250 0.000 1.104 32 I CA 1.296 62.363 61.300 -0.388 0.000 1.397 32 I CB -1.229 36.434 38.000 -0.562 0.000 1.072 32 I HN 0.321 nan 8.210 nan 0.000 0.417 33 W N 1.600 122.738 121.300 -0.270 0.000 2.338 33 W HA -0.243 4.418 4.660 0.001 0.000 0.304 33 W C 2.644 178.937 176.519 -0.378 0.000 1.212 33 W CA 0.570 57.672 57.345 -0.404 0.000 1.264 33 W CB -0.440 28.716 29.460 -0.506 0.000 1.142 33 W HN 0.074 nan 8.180 nan 0.000 0.512 34 K N 1.263 121.631 120.400 -0.053 0.000 2.152 34 K HA -0.169 4.151 4.320 0.001 0.000 0.206 34 K C 1.822 178.314 176.600 -0.181 0.000 1.048 34 K CA 1.412 57.627 56.287 -0.119 0.000 0.933 34 K CB -0.149 32.280 32.500 -0.119 0.000 0.721 34 K HN 0.082 nan 8.250 nan 0.000 0.447 35 R N 0.250 120.642 120.500 -0.179 0.000 2.310 35 R HA 0.192 4.532 4.340 0.001 0.000 0.202 35 R C 0.068 176.363 176.300 -0.008 0.000 0.933 35 R CA -0.098 55.887 56.100 -0.192 0.000 1.054 35 R CB 0.104 30.291 30.300 -0.188 0.000 0.985 35 R HN 0.176 nan 8.270 nan 0.000 0.489 36 I N 4.136 124.680 120.570 -0.043 0.000 2.517 36 I HA 0.053 4.223 4.170 0.001 0.000 0.285 36 I C -1.912 174.188 176.117 -0.029 0.000 1.106 36 I CA -1.950 59.317 61.300 -0.055 0.000 1.402 36 I CB 0.726 38.595 38.000 -0.219 0.000 1.399 36 I HN -0.246 nan 8.210 nan 0.000 0.535 37 P HA 0.118 nan 4.420 nan 0.000 0.271 37 P C -0.994 176.166 177.300 -0.233 0.000 1.380 37 P CA -0.181 62.644 63.100 -0.459 0.000 0.992 37 P CB 0.061 31.209 31.700 -0.920 0.000 1.230 38 K N 2.558 122.847 120.400 -0.185 0.000 2.172 38 K HA 0.402 4.722 4.320 0.001 0.000 0.276 38 K C -0.416 176.164 176.600 -0.034 0.000 1.013 38 K CA -0.513 55.727 56.287 -0.077 0.000 0.913 38 K CB 0.921 33.341 32.500 -0.134 0.000 1.055 38 K HN 0.406 nan 8.250 nan 0.000 0.461 39 C N 2.642 121.960 119.300 0.030 0.000 2.264 39 C HA 0.278 4.739 4.460 0.001 0.000 0.322 39 C C 0.010 174.987 174.990 -0.021 0.000 1.210 39 C CA -0.770 58.247 59.018 -0.001 0.000 1.539 39 C CB -0.426 27.310 27.740 -0.005 0.000 2.167 39 C HN 0.787 nan 8.230 nan 0.000 0.463 40 E N 2.405 122.571 120.200 -0.056 0.000 2.151 40 E HA 0.445 4.795 4.350 0.001 0.000 0.275 40 E C -0.023 176.515 176.600 -0.104 0.000 0.936 40 E CA -0.439 55.915 56.400 -0.075 0.000 0.777 40 E CB 0.821 30.462 29.700 -0.098 0.000 1.108 40 E HN 0.730 nan 8.360 nan 0.000 0.401 41 L N 3.046 124.217 121.223 -0.087 0.000 2.609 41 L HA 0.216 4.556 4.340 0.001 0.000 0.230 41 L C 0.482 177.308 176.870 -0.074 0.000 1.087 41 L CA 0.033 54.807 54.840 -0.109 0.000 0.874 41 L CB 0.342 42.316 42.059 -0.142 0.000 1.114 41 L HN 0.579 nan 8.230 nan 0.000 0.488 42 H N -0.189 118.796 119.070 -0.140 0.000 2.716 42 H HA 0.382 4.938 4.556 0.001 0.000 0.260 42 H C -1.491 173.806 175.328 -0.050 0.000 1.280 42 H CA -0.449 55.522 56.048 -0.128 0.000 1.506 42 H CB 1.209 30.856 29.762 -0.192 0.000 1.514 42 H HN 0.065 nan 8.280 nan 0.000 0.502 43 C N 5.870 125.216 119.300 0.077 0.000 2.607 43 C HA 0.267 4.728 4.460 0.001 0.000 0.350 43 C C -0.745 174.416 174.990 0.285 0.000 1.101 43 C CA -0.564 58.586 59.018 0.219 0.000 1.282 43 C CB 0.474 28.267 27.740 0.088 0.000 1.825 43 C HN 0.883 nan 8.230 nan 0.000 0.460 44 H N 5.694 124.937 119.070 0.287 0.000 3.004 44 H HA 0.081 4.638 4.556 0.001 0.000 0.267 44 H C 1.134 176.632 175.328 0.284 0.000 1.165 44 H CA 0.318 56.525 56.048 0.265 0.000 1.450 44 H CB 1.239 31.111 29.762 0.183 0.000 1.488 44 H HN 0.804 nan 8.280 nan 0.000 0.478 45 L N 3.715 125.146 121.223 0.347 0.000 2.042 45 L HA -0.248 4.093 4.340 0.001 0.000 0.210 45 L C 1.697 178.646 176.870 0.132 0.000 1.076 45 L CA 1.825 56.656 54.840 -0.014 0.000 0.749 45 L CB -0.064 41.793 42.059 -0.336 0.000 0.893 45 L HN 0.610 nan 8.230 nan 0.000 0.432 46 D N -0.358 120.214 120.400 0.286 0.000 2.350 46 D HA -0.192 4.449 4.640 0.001 0.000 0.216 46 D C 1.299 177.969 176.300 0.617 0.000 0.968 46 D CA 1.043 55.307 54.000 0.441 0.000 0.894 46 D CB -0.292 40.788 40.800 0.466 0.000 0.909 46 D HN 0.434 nan 8.370 nan 0.000 0.520 47 L N -0.090 121.374 121.223 0.402 0.000 3.288 47 L HA 0.276 4.617 4.340 0.001 0.000 0.293 47 L C -0.514 176.246 176.870 -0.182 0.000 1.294 47 L CA -0.564 54.405 54.840 0.216 0.000 1.006 47 L CB 1.209 43.309 42.059 0.069 0.000 1.407 47 L HN 0.058 nan 8.230 nan 0.000 0.592 48 C N 1.826 121.123 119.300 -0.005 0.000 2.294 48 C HA 0.709 5.169 4.460 0.001 0.000 0.319 48 C C -0.228 174.761 174.990 -0.001 0.000 1.164 48 C CA -0.602 58.376 59.018 -0.067 0.000 1.497 48 C CB -1.098 26.750 27.740 0.181 0.000 2.061 48 C HN 0.414 nan 8.230 nan 0.000 0.438 49 F N 3.155 123.148 119.950 0.071 0.000 2.741 49 F HA 0.730 5.257 4.527 0.001 0.000 0.313 49 F C -0.261 175.606 175.800 0.113 0.000 1.153 49 F CA -0.747 57.274 58.000 0.035 0.000 0.931 49 F CB 0.514 39.578 39.000 0.105 0.000 1.335 49 F HN 0.386 nan 8.300 nan 0.000 0.460 50 S N 0.652 116.609 115.700 0.428 0.000 2.672 50 S HA 0.677 5.148 4.470 0.001 0.000 0.276 50 S C 0.909 175.787 174.600 0.462 0.000 1.207 50 S CA -0.261 58.149 58.200 0.350 0.000 1.002 50 S CB 1.417 64.778 63.200 0.268 0.000 0.998 50 S HN 1.314 nan 8.310 nan 0.000 0.542 51 A N 1.169 124.185 122.820 0.326 0.000 1.883 51 A HA -0.135 4.186 4.320 0.001 0.000 0.217 51 A C 1.709 179.457 177.584 0.272 0.000 1.186 51 A CA 2.049 54.270 52.037 0.307 0.000 0.624 51 A CB -1.334 17.792 19.000 0.210 0.000 0.822 51 A HN 0.872 nan 8.150 nan 0.000 0.444 52 D N -1.248 119.277 120.400 0.208 0.000 2.104 52 D HA -0.139 4.502 4.640 0.001 0.000 0.194 52 D C 1.605 177.962 176.300 0.096 0.000 0.994 52 D CA 1.330 55.407 54.000 0.129 0.000 0.830 52 D CB -0.469 40.398 40.800 0.112 0.000 0.959 52 D HN 0.490 nan 8.370 nan 0.000 0.452 53 F N 0.189 120.154 119.950 0.025 0.000 2.102 53 F HA -0.188 4.340 4.527 0.001 0.000 0.298 53 F C 2.114 177.854 175.800 -0.101 0.000 1.105 53 F CA 1.067 59.025 58.000 -0.071 0.000 1.239 53 F CB -0.326 38.646 39.000 -0.047 0.000 0.991 53 F HN -0.099 nan 8.300 nan 0.000 0.474 54 F N 0.449 120.394 119.950 -0.008 0.000 2.069 54 F HA -0.212 4.315 4.527 0.001 0.000 0.298 54 F C 2.178 177.794 175.800 -0.307 0.000 1.113 54 F CA 1.966 59.785 58.000 -0.301 0.000 1.214 54 F CB -0.921 37.944 39.000 -0.224 0.000 0.978 54 F HN -0.169 nan 8.300 nan 0.000 0.474 55 V N -0.438 119.392 119.914 -0.141 0.000 2.407 55 V HA -0.297 3.823 4.120 0.001 0.000 0.248 55 V C 2.432 178.323 176.094 -0.338 0.000 1.055 55 V CA 2.015 64.185 62.300 -0.218 0.000 1.049 55 V CB -1.005 30.801 31.823 -0.029 0.000 0.662 55 V HN 0.367 nan 8.190 nan 0.000 0.455 56 S N -0.795 114.690 115.700 -0.359 0.000 2.370 56 S HA -0.240 4.230 4.470 0.001 0.000 0.226 56 S C 2.049 176.319 174.600 -0.550 0.000 1.033 56 S CA 1.812 59.760 58.200 -0.421 0.000 1.011 56 S CB -0.574 62.356 63.200 -0.450 0.000 0.852 56 S HN 0.679 nan 8.310 nan 0.000 0.457 57 C N 1.554 120.437 119.300 -0.694 0.000 2.429 57 C HA 0.017 4.478 4.460 0.001 0.000 0.277 57 C C 2.479 177.152 174.990 -0.529 0.000 1.262 57 C CA 0.082 58.713 59.018 -0.645 0.000 1.733 57 C CB -1.324 26.020 27.740 -0.660 0.000 2.010 57 C HN 0.502 nan 8.230 nan 0.000 0.483 58 I N 1.066 121.269 120.570 -0.611 0.000 2.286 58 I HA -0.121 4.049 4.170 0.001 0.000 0.248 58 I C 2.562 178.497 176.117 -0.303 0.000 1.115 58 I CA 1.561 62.584 61.300 -0.463 0.000 1.392 58 I CB -1.066 36.631 38.000 -0.504 0.000 1.065 58 I HN 0.360 nan 8.210 nan 0.000 0.418 59 R N 0.794 121.103 120.500 -0.318 0.000 2.073 59 R HA -0.098 4.243 4.340 0.001 0.000 0.229 59 R C 2.097 178.208 176.300 -0.316 0.000 1.120 59 R CA 0.766 56.711 56.100 -0.258 0.000 0.967 59 R CB -0.765 29.399 30.300 -0.227 0.000 0.862 59 R HN 0.381 nan 8.270 nan 0.000 0.436 60 K N 0.149 120.268 120.400 -0.468 0.000 2.074 60 K HA -0.167 4.153 4.320 0.001 0.000 0.209 60 K C 0.685 176.868 176.600 -0.694 0.000 1.048 60 K CA 1.547 57.442 56.287 -0.653 0.000 0.926 60 K CB -0.014 31.908 32.500 -0.962 0.000 0.713 60 K HN 0.156 nan 8.250 nan 0.000 0.444 61 Y N 0.349 120.458 120.300 -0.319 0.000 2.571 61 Y HA 0.188 4.739 4.550 0.001 0.000 0.275 61 Y C 0.075 175.840 175.900 -0.224 0.000 1.179 61 Y CA -0.550 57.346 58.100 -0.339 0.000 1.242 61 Y CB -0.259 37.930 38.460 -0.451 0.000 1.126 61 Y HN 0.167 nan 8.280 nan 0.000 0.524 62 N N 0.766 119.400 118.700 -0.109 0.000 2.705 62 N HA -0.224 4.517 4.740 0.001 0.000 0.255 62 N C 0.205 175.691 175.510 -0.040 0.000 1.008 62 N CA 0.414 53.416 53.050 -0.080 0.000 0.742 62 N CB -1.066 37.380 38.487 -0.068 0.000 0.906 62 N HN 0.528 nan 8.380 nan 0.000 0.541 63 L N -0.669 120.530 121.223 -0.040 0.000 2.202 63 L HA 0.037 4.377 4.340 0.001 0.000 0.205 63 L C 0.818 177.695 176.870 0.013 0.000 1.083 63 L CA 0.830 55.673 54.840 0.006 0.000 0.790 63 L CB -0.016 42.049 42.059 0.011 0.000 0.942 63 L HN 0.257 nan 8.230 nan 0.000 0.452 64 Q N -0.330 119.461 119.800 -0.015 0.000 3.075 64 Q HA 0.215 4.555 4.340 0.001 0.000 0.318 64 Q C -1.867 174.102 176.000 -0.051 0.000 0.907 64 Q CA -1.345 54.439 55.803 -0.032 0.000 0.882 64 Q CB 0.879 29.619 28.738 0.002 0.000 1.386 64 Q HN 0.146 nan 8.270 nan 0.000 0.408 65 P HA -0.117 nan 4.420 nan 0.000 0.220 65 P C 0.255 177.527 177.300 -0.048 0.000 1.148 65 P CA 1.069 64.138 63.100 -0.051 0.000 0.803 65 P CB 0.355 32.028 31.700 -0.045 0.000 0.782 66 N N -0.873 117.794 118.700 -0.056 0.000 2.322 66 N HA 0.148 4.888 4.740 0.001 0.000 0.194 66 N C 0.196 175.672 175.510 -0.058 0.000 1.126 66 N CA -0.123 52.895 53.050 -0.054 0.000 0.845 66 N CB 0.005 38.458 38.487 -0.057 0.000 0.976 66 N HN 0.159 nan 8.380 nan 0.000 0.475 67 L N 0.383 121.571 121.223 -0.059 0.000 2.342 67 L HA 0.421 4.762 4.340 0.001 0.000 0.271 67 L C 0.375 177.236 176.870 -0.015 0.000 1.008 67 L CA -0.942 53.871 54.840 -0.044 0.000 0.818 67 L CB 1.760 43.779 42.059 -0.066 0.000 1.296 67 L HN 0.051 nan 8.230 nan 0.000 0.427 68 S N -0.589 115.113 115.700 0.004 0.000 2.645 68 S HA 0.133 4.604 4.470 0.001 0.000 0.266 68 S C 0.471 175.094 174.600 0.038 0.000 1.258 68 S CA -0.625 57.583 58.200 0.014 0.000 0.990 68 S CB 1.325 64.537 63.200 0.019 0.000 0.967 68 S HN 0.612 nan 8.310 nan 0.000 0.556 69 D N 0.894 121.316 120.400 0.036 0.000 2.126 69 D HA -0.138 4.502 4.640 0.001 0.000 0.190 69 D C 1.774 178.134 176.300 0.100 0.000 1.001 69 D CA 1.946 55.981 54.000 0.059 0.000 0.841 69 D CB -0.352 40.475 40.800 0.044 0.000 0.949 69 D HN 0.792 nan 8.370 nan 0.000 0.446 70 E N 0.615 120.866 120.200 0.085 0.000 2.072 70 E HA -0.126 4.224 4.350 0.001 0.000 0.191 70 E C 1.834 178.505 176.600 0.118 0.000 0.985 70 E CA 1.019 57.477 56.400 0.098 0.000 0.801 70 E CB -0.022 29.722 29.700 0.072 0.000 0.750 70 E HN 0.340 nan 8.360 nan 0.000 0.452 71 E N -0.597 119.663 120.200 0.101 0.000 2.110 71 E HA -0.152 4.199 4.350 0.001 0.000 0.193 71 E C 2.087 178.796 176.600 0.181 0.000 0.988 71 E CA 1.224 57.691 56.400 0.111 0.000 0.804 71 E CB 0.034 29.769 29.700 0.059 0.000 0.745 71 E HN 0.122 nan 8.360 nan 0.000 0.458 72 V N 1.542 121.575 119.914 0.198 0.000 2.332 72 V HA -0.275 3.845 4.120 0.001 0.000 0.248 72 V C 2.293 178.677 176.094 0.482 0.000 1.055 72 V CA 1.540 64.049 62.300 0.349 0.000 1.038 72 V CB -0.456 31.532 31.823 0.274 0.000 0.651 72 V HN 0.277 nan 8.190 nan 0.000 0.450 73 L N -0.004 121.423 121.223 0.340 0.000 2.046 73 L HA -0.208 4.132 4.340 0.001 0.000 0.208 73 L C 2.396 179.411 176.870 0.241 0.000 1.077 73 L CA 2.180 57.194 54.840 0.291 0.000 0.747 73 L CB -0.714 41.471 42.059 0.211 0.000 0.896 73 L HN 0.416 nan 8.230 nan 0.000 0.432 74 D N -0.770 119.755 120.400 0.209 0.000 2.117 74 D HA -0.279 4.362 4.640 0.001 0.000 0.197 74 D C 2.117 178.524 176.300 0.179 0.000 0.987 74 D CA 1.183 55.280 54.000 0.161 0.000 0.829 74 D CB -0.079 40.799 40.800 0.131 0.000 0.961 74 D HN 0.278 nan 8.370 nan 0.000 0.460 75 Y N -0.864 119.491 120.300 0.091 0.000 2.200 75 Y HA -0.175 4.376 4.550 0.001 0.000 0.290 75 Y C 1.400 177.278 175.900 -0.036 0.000 1.137 75 Y CA 1.622 59.719 58.100 -0.006 0.000 1.163 75 Y CB -0.203 38.212 38.460 -0.075 0.000 0.988 75 Y HN 0.079 nan 8.280 nan 0.000 0.518 76 Y N -0.986 119.437 120.300 0.204 0.000 2.441 76 Y HA 0.175 4.725 4.550 0.001 0.000 0.288 76 Y C 0.866 176.766 175.900 -0.000 0.000 1.118 76 Y CA 0.223 58.391 58.100 0.114 0.000 1.215 76 Y CB 0.186 38.836 38.460 0.317 0.000 1.118 76 Y HN -0.112 nan 8.280 nan 0.000 0.547 77 L N -2.126 119.196 121.223 0.165 0.000 2.578 77 L HA 0.238 4.579 4.340 0.001 0.000 0.259 77 L C -0.435 176.581 176.870 0.244 0.000 1.082 77 L CA -0.575 54.331 54.840 0.110 0.000 0.843 77 L CB 0.559 42.638 42.059 0.033 0.000 1.535 77 L HN -0.126 nan 8.230 nan 0.000 0.510 78 F N -0.619 119.377 119.950 0.077 0.000 2.815 78 F HA 0.394 4.921 4.527 0.001 0.000 0.335 78 F C 1.238 177.199 175.800 0.268 0.000 1.179 78 F CA -0.375 57.739 58.000 0.192 0.000 1.204 78 F CB 0.390 39.574 39.000 0.306 0.000 1.050 78 F HN 0.383 nan 8.300 nan 0.000 0.510 79 A N 0.055 123.010 122.820 0.224 0.000 1.972 79 A HA -0.153 4.168 4.320 0.001 0.000 0.219 79 A C 2.082 179.710 177.584 0.072 0.000 1.169 79 A CA 1.471 53.620 52.037 0.186 0.000 0.635 79 A CB -0.254 18.832 19.000 0.144 0.000 0.810 79 A HN 0.391 nan 8.150 nan 0.000 0.446 80 K N -0.973 119.415 120.400 -0.020 0.000 2.444 80 K HA 0.335 4.655 4.320 0.001 0.000 0.193 80 K C 0.922 177.410 176.600 -0.187 0.000 1.024 80 K CA 0.345 56.587 56.287 -0.076 0.000 1.077 80 K CB -0.054 32.406 32.500 -0.066 0.000 0.833 80 K HN 0.649 nan 8.250 nan 0.000 0.517 81 G N 0.146 108.735 108.800 -0.352 0.000 2.698 81 G HA2 -0.012 3.949 3.960 0.001 0.000 0.225 81 G HA3 -0.012 3.949 3.960 0.001 0.000 0.225 81 G C -0.085 174.214 174.900 -1.002 0.000 1.345 81 G CA -0.794 43.960 45.100 -0.578 0.000 0.871 81 G HN 0.459 nan 8.290 nan 0.000 0.540 82 G N -2.096 106.334 108.800 -0.618 0.000 2.634 82 G HA2 0.651 4.612 3.960 0.001 0.000 0.309 82 G HA3 0.651 4.612 3.960 0.001 0.000 0.309 82 G C 0.371 175.323 174.900 0.086 0.000 1.299 82 G CA 0.497 45.463 45.100 -0.223 0.000 0.798 82 G HN 0.799 nan 8.290 nan 0.000 0.490 83 K N -0.685 119.809 120.400 0.157 0.000 2.186 83 K HA 0.261 4.581 4.320 0.001 0.000 0.202 83 K C 0.852 177.533 176.600 0.135 0.000 1.052 83 K CA 1.315 57.669 56.287 0.112 0.000 0.965 83 K CB 0.174 32.725 32.500 0.085 0.000 0.746 83 K HN 0.590 nan 8.250 nan 0.000 0.457 84 S N -1.171 114.658 115.700 0.215 0.000 2.636 84 S HA 0.141 4.612 4.470 0.001 0.000 0.268 84 S C 0.191 174.895 174.600 0.174 0.000 1.159 84 S CA -0.921 57.369 58.200 0.149 0.000 0.815 84 S CB 0.764 64.022 63.200 0.096 0.000 1.130 84 S HN -0.027 nan 8.310 nan 0.000 0.471 85 L N 1.923 123.197 121.223 0.085 0.000 2.131 85 L HA 0.234 4.574 4.340 0.001 0.000 0.210 85 L C 2.232 179.210 176.870 0.179 0.000 1.092 85 L CA 2.733 57.619 54.840 0.077 0.000 0.759 85 L CB -1.301 40.769 42.059 0.019 0.000 0.903 85 L HN 1.013 nan 8.230 nan 0.000 0.435 86 G N -1.162 107.725 108.800 0.146 0.000 2.418 86 G HA2 -0.316 3.645 3.960 0.001 0.000 0.217 86 G HA3 -0.316 3.645 3.960 0.001 0.000 0.217 86 G C 1.528 176.533 174.900 0.174 0.000 1.158 86 G CA 0.763 45.958 45.100 0.158 0.000 0.771 86 G HN 0.535 nan 8.290 nan 0.000 0.545 87 E N -0.593 119.716 120.200 0.180 0.000 2.106 87 E HA -0.087 4.264 4.350 0.001 0.000 0.192 87 E C 2.019 178.715 176.600 0.160 0.000 0.984 87 E CA 0.396 56.924 56.400 0.215 0.000 0.806 87 E CB -0.224 29.664 29.700 0.312 0.000 0.750 87 E HN 0.423 nan 8.360 nan 0.000 0.458 88 F N 0.532 120.372 119.950 -0.184 0.000 2.126 88 F HA -0.212 4.315 4.527 0.001 0.000 0.299 88 F C 1.874 177.495 175.800 -0.298 0.000 1.096 88 F CA 1.268 58.870 58.000 -0.663 0.000 1.255 88 F CB -0.167 38.411 39.000 -0.702 0.000 0.997 88 F HN -0.120 nan 8.300 nan 0.000 0.479 89 V N 0.432 120.317 119.914 -0.049 0.000 2.379 89 V HA -0.201 3.919 4.120 0.001 0.000 0.245 89 V C 2.356 178.409 176.094 -0.068 0.000 1.044 89 V CA 1.895 64.139 62.300 -0.093 0.000 1.036 89 V CB -0.636 31.207 31.823 0.033 0.000 0.664 89 V HN 0.256 nan 8.190 nan 0.000 0.453 90 E N 0.235 120.442 120.200 0.012 0.000 2.153 90 E HA -0.239 4.111 4.350 0.001 0.000 0.194 90 E C 2.132 178.735 176.600 0.006 0.000 0.988 90 E CA 1.182 57.604 56.400 0.038 0.000 0.811 90 E CB -0.149 29.588 29.700 0.061 0.000 0.746 90 E HN 0.518 nan 8.360 nan 0.000 0.466 91 K N 0.364 120.727 120.400 -0.063 0.000 2.167 91 K HA 0.053 4.374 4.320 0.001 0.000 0.203 91 K C 1.967 178.526 176.600 -0.068 0.000 1.052 91 K CA 0.860 57.112 56.287 -0.058 0.000 0.956 91 K CB -0.015 32.481 32.500 -0.007 0.000 0.735 91 K HN 0.063 nan 8.250 nan 0.000 0.451 92 A N 0.868 123.556 122.820 -0.220 0.000 1.933 92 A HA -0.134 4.186 4.320 0.001 0.000 0.218 92 A C 2.033 179.822 177.584 0.342 0.000 1.175 92 A CA 1.353 53.355 52.037 -0.057 0.000 0.628 92 A CB -0.610 18.181 19.000 -0.349 0.000 0.814 92 A HN 0.291 nan 8.150 nan 0.000 0.444 93 I N -0.386 120.366 120.570 0.303 0.000 2.208 93 I HA -0.315 3.856 4.170 0.001 0.000 0.245 93 I C 2.455 178.747 176.117 0.292 0.000 1.097 93 I CA 1.701 63.240 61.300 0.399 0.000 1.363 93 I CB -0.244 37.916 38.000 0.267 0.000 1.051 93 I HN 0.311 nan 8.210 nan 0.000 0.413 94 K N 0.207 120.734 120.400 0.212 0.000 2.057 94 K HA -0.125 4.196 4.320 0.001 0.000 0.207 94 K C 2.049 178.883 176.600 0.390 0.000 1.049 94 K CA 1.208 57.646 56.287 0.251 0.000 0.931 94 K CB -0.292 32.287 32.500 0.132 0.000 0.714 94 K HN 0.128 nan 8.250 nan 0.000 0.440 95 V N 1.655 121.770 119.914 0.335 0.000 2.568 95 V HA -0.252 3.869 4.120 0.001 0.000 0.253 95 V C 2.197 178.216 176.094 -0.126 0.000 1.072 95 V CA 1.870 64.302 62.300 0.218 0.000 1.084 95 V CB -0.702 31.242 31.823 0.202 0.000 0.676 95 V HN 0.363 nan 8.190 nan 0.000 0.469 96 A N -0.427 122.290 122.820 -0.171 0.000 2.186 96 A HA -0.245 4.075 4.320 0.001 0.000 0.219 96 A C 1.821 179.184 177.584 -0.368 0.000 1.159 96 A CA 1.598 53.332 52.037 -0.505 0.000 0.680 96 A CB -0.586 18.128 19.000 -0.475 0.000 0.787 96 A HN 0.533 nan 8.150 nan 0.000 0.467 97 D N 0.374 120.680 120.400 -0.157 0.000 2.203 97 D HA -0.217 4.424 4.640 0.001 0.000 0.199 97 D C 1.728 177.977 176.300 -0.085 0.000 0.997 97 D CA 1.746 55.730 54.000 -0.027 0.000 0.863 97 D CB -0.363 40.479 40.800 0.071 0.000 0.928 97 D HN 0.821 nan 8.370 nan 0.000 0.458 98 I N -3.169 117.165 120.570 -0.394 0.000 3.251 98 I HA -0.025 4.146 4.170 0.001 0.000 0.277 98 I C 0.309 176.221 176.117 -0.343 0.000 1.268 98 I CA 0.284 61.331 61.300 -0.421 0.000 1.449 98 I CB -0.349 37.337 38.000 -0.524 0.000 1.083 98 I HN -0.290 nan 8.210 nan 0.000 0.464 99 F N 2.580 122.441 119.950 -0.149 0.000 2.783 99 F HA 0.162 4.689 4.527 0.001 0.000 0.338 99 F C 1.874 177.352 175.800 -0.536 0.000 1.178 99 F CA -0.282 57.579 58.000 -0.232 0.000 1.343 99 F CB -1.552 37.331 39.000 -0.195 0.000 1.496 99 F HN 0.247 nan 8.300 nan 0.000 0.583 100 H N 0.543 119.086 119.070 -0.878 0.000 2.428 100 H HA -0.015 4.541 4.556 0.001 0.000 0.296 100 H C -0.153 174.578 175.328 -0.995 0.000 1.062 100 H CA 1.669 56.747 56.048 -1.616 0.000 1.350 100 H CB 0.496 29.084 29.762 -1.957 0.000 1.403 100 H HN 0.484 nan 8.280 nan 0.000 0.533 101 D N -3.095 116.957 120.400 -0.580 0.000 2.713 101 D HA 0.022 4.662 4.640 0.001 0.000 0.306 101 D C -0.253 175.810 176.300 -0.396 0.000 1.299 101 D CA -0.697 52.970 54.000 -0.555 0.000 0.823 101 D CB -0.299 40.351 40.800 -0.250 0.000 1.353 101 D HN -0.140 nan 8.370 nan 0.000 0.447 102 Y N -0.627 119.650 120.300 -0.039 0.000 2.519 102 Y HA 0.168 4.719 4.550 0.001 0.000 0.287 102 Y C 2.173 178.079 175.900 0.010 0.000 1.128 102 Y CA 0.616 58.705 58.100 -0.019 0.000 1.282 102 Y CB -0.175 38.271 38.460 -0.023 0.000 1.027 102 Y HN 0.575 nan 8.280 nan 0.000 0.551 103 E N 0.094 120.373 120.200 0.132 0.000 2.072 103 E HA -0.161 4.189 4.350 0.001 0.000 0.190 103 E C 2.300 178.973 176.600 0.121 0.000 0.982 103 E CA 1.104 57.571 56.400 0.111 0.000 0.803 103 E CB -0.137 29.617 29.700 0.090 0.000 0.755 103 E HN 0.268 nan 8.360 nan 0.000 0.453 104 V N 0.834 120.829 119.914 0.134 0.000 2.515 104 V HA -0.182 3.939 4.120 0.001 0.000 0.250 104 V C 1.981 178.209 176.094 0.224 0.000 1.058 104 V CA 1.288 63.695 62.300 0.178 0.000 1.064 104 V CB -0.228 31.711 31.823 0.193 0.000 0.675 104 V HN 0.294 nan 8.190 nan 0.000 0.461 105 I N -0.038 120.629 120.570 0.162 0.000 2.286 105 I HA -0.189 3.982 4.170 0.001 0.000 0.245 105 I C 2.518 178.683 176.117 0.081 0.000 1.104 105 I CA 1.940 63.319 61.300 0.132 0.000 1.397 105 I CB -0.384 37.654 38.000 0.063 0.000 1.072 105 I HN 0.418 nan 8.210 nan 0.000 0.417 106 E N 1.046 121.293 120.200 0.078 0.000 2.051 106 E HA -0.308 4.042 4.350 0.001 0.000 0.192 106 E C 1.717 178.361 176.600 0.072 0.000 0.991 106 E CA 1.820 58.244 56.400 0.040 0.000 0.799 106 E CB 0.024 29.748 29.700 0.040 0.000 0.748 106 E HN 0.330 nan 8.360 nan 0.000 0.449 107 D N -0.028 120.468 120.400 0.160 0.000 2.144 107 D HA -0.158 4.482 4.640 0.001 0.000 0.199 107 D C 2.057 178.534 176.300 0.294 0.000 0.984 107 D CA 0.583 54.750 54.000 0.278 0.000 0.834 107 D CB -0.121 40.901 40.800 0.371 0.000 0.955 107 D HN 0.184 nan 8.370 nan 0.000 0.465 108 L N 0.481 121.851 121.223 0.244 0.000 1.989 108 L HA -0.122 4.218 4.340 0.001 0.000 0.211 108 L C 2.164 178.965 176.870 -0.115 0.000 1.071 108 L CA 2.365 57.167 54.840 -0.063 0.000 0.749 108 L CB -0.886 41.272 42.059 0.164 0.000 0.890 108 L HN 0.037 nan 8.230 nan 0.000 0.431 109 A N -0.722 122.057 122.820 -0.069 0.000 1.902 109 A HA -0.237 4.083 4.320 0.001 0.000 0.217 109 A C 2.336 179.862 177.584 -0.097 0.000 1.181 109 A CA 2.035 53.984 52.037 -0.148 0.000 0.623 109 A CB -0.554 18.355 19.000 -0.152 0.000 0.818 109 A HN 0.535 nan 8.150 nan 0.000 0.443 110 K N -1.164 119.209 120.400 -0.045 0.000 2.009 110 K HA -0.160 4.161 4.320 0.001 0.000 0.210 110 K C 2.058 178.633 176.600 -0.042 0.000 1.049 110 K CA 1.579 57.831 56.287 -0.059 0.000 0.929 110 K CB -0.391 32.052 32.500 -0.096 0.000 0.714 110 K HN 0.613 nan 8.250 nan 0.000 0.440 111 H N -0.149 118.905 119.070 -0.027 0.000 2.423 111 H HA -0.027 4.529 4.556 0.001 0.000 0.297 111 H C 2.067 177.424 175.328 0.048 0.000 1.075 111 H CA 1.259 57.318 56.048 0.019 0.000 1.342 111 H CB 0.059 29.729 29.762 -0.153 0.000 1.395 111 H HN 0.272 nan 8.280 nan 0.000 0.530 112 A N 0.662 123.519 122.820 0.062 0.000 1.877 112 A HA -0.112 4.208 4.320 0.001 0.000 0.216 112 A C 2.804 180.550 177.584 0.269 0.000 1.186 112 A CA 1.537 53.627 52.037 0.088 0.000 0.620 112 A CB -0.827 18.065 19.000 -0.179 0.000 0.822 112 A HN 0.194 nan 8.150 nan 0.000 0.443 113 V N -1.219 118.828 119.914 0.222 0.000 2.343 113 V HA -0.219 3.902 4.120 0.001 0.000 0.247 113 V C 2.297 178.559 176.094 0.281 0.000 1.051 113 V CA 2.078 64.570 62.300 0.319 0.000 1.036 113 V CB -0.947 31.001 31.823 0.208 0.000 0.654 113 V HN 0.620 nan 8.190 nan 0.000 0.451 114 F N 1.695 121.703 119.950 0.097 0.000 2.146 114 F HA -0.128 4.399 4.527 0.001 0.000 0.298 114 F C 2.313 178.237 175.800 0.205 0.000 1.096 114 F CA 1.617 59.680 58.000 0.104 0.000 1.275 114 F CB -0.455 38.546 39.000 0.001 0.000 1.008 114 F HN 0.167 nan 8.300 nan 0.000 0.480 115 N N 0.575 119.315 118.700 0.067 0.000 2.188 115 N HA -0.144 4.596 4.740 0.001 0.000 0.184 115 N C 1.803 177.307 175.510 -0.010 0.000 1.018 115 N CA 0.997 54.034 53.050 -0.021 0.000 0.858 115 N CB -0.239 38.319 38.487 0.118 0.000 0.989 115 N HN 0.268 nan 8.380 nan 0.000 0.426 116 K N 0.778 121.233 120.400 0.091 0.000 2.057 116 K HA -0.159 4.162 4.320 0.001 0.000 0.207 116 K C 1.993 178.613 176.600 0.033 0.000 1.049 116 K CA 0.745 57.072 56.287 0.066 0.000 0.931 116 K CB -0.870 31.686 32.500 0.092 0.000 0.714 116 K HN 0.352 nan 8.250 nan 0.000 0.440 117 Y N 2.400 122.660 120.300 -0.067 0.000 2.097 117 Y HA -0.244 4.306 4.550 0.000 0.000 0.282 117 Y C 2.012 177.826 175.900 -0.143 0.000 1.152 117 Y CA 1.826 59.880 58.100 -0.077 0.000 1.136 117 Y CB -0.093 38.330 38.460 -0.063 0.000 0.975 117 Y HN -0.046 nan 8.280 nan 0.000 0.498 118 K N 0.098 120.289 120.400 -0.348 0.000 2.152 118 K HA -0.204 4.117 4.320 0.001 0.000 0.206 118 K C 1.759 178.191 176.600 -0.279 0.000 1.048 118 K CA 1.917 57.956 56.287 -0.413 0.000 0.933 118 K CB -0.201 32.066 32.500 -0.387 0.000 0.721 118 K HN 0.529 nan 8.250 nan 0.000 0.447 119 E N -0.628 119.467 120.200 -0.176 0.000 2.482 119 E HA -0.015 4.336 4.350 0.001 0.000 0.196 119 E C 0.665 177.194 176.600 -0.119 0.000 1.047 119 E CA 0.364 56.701 56.400 -0.105 0.000 0.869 119 E CB 0.333 30.008 29.700 -0.042 0.000 0.836 119 E HN 0.476 nan 8.360 nan 0.000 0.520 120 G N 0.885 109.605 108.800 -0.132 0.000 2.140 120 G HA2 -0.233 3.727 3.960 0.001 0.000 0.211 120 G HA3 -0.233 3.727 3.960 0.001 0.000 0.211 120 G C 0.067 174.996 174.900 0.048 0.000 1.013 120 G CA -0.076 45.035 45.100 0.018 0.000 0.705 120 G HN 0.127 nan 8.290 nan 0.000 0.508 121 V N 0.981 120.878 119.914 -0.029 0.000 2.498 121 V HA 0.421 4.541 4.120 0.001 0.000 0.279 121 V C 1.700 177.753 176.094 -0.069 0.000 1.048 121 V CA 0.284 62.546 62.300 -0.063 0.000 0.967 121 V CB 1.461 33.251 31.823 -0.055 0.000 0.988 121 V HN 0.916 nan 8.190 nan 0.000 0.473 122 V N 3.048 122.861 119.914 -0.168 0.000 3.379 122 V HA 0.432 4.552 4.120 0.001 0.000 0.249 122 V C 0.372 176.490 176.094 0.040 0.000 1.184 122 V CA 0.571 62.773 62.300 -0.164 0.000 1.106 122 V CB 0.165 31.622 31.823 -0.610 0.000 0.826 122 V HN 0.565 nan 8.190 nan 0.000 0.465 126 F N 2.271 122.282 119.950 0.101 0.000 2.370 126 F HA 0.469 4.997 4.527 0.001 0.000 0.324 126 F C 0.962 176.838 175.800 0.126 0.000 1.116 126 F CA -0.134 57.929 58.000 0.106 0.000 1.123 126 F CB 0.861 39.943 39.000 0.136 0.000 1.238 126 F HN 0.325 nan 8.300 nan 0.000 0.536 127 R N 2.072 122.777 120.500 0.342 0.000 2.725 127 R HA 0.705 5.045 4.340 0.001 0.000 0.277 127 R C -2.124 174.343 176.300 0.277 0.000 0.987 127 R CA -0.930 55.289 56.100 0.199 0.000 0.901 127 R CB 2.050 32.289 30.300 -0.102 0.000 1.207 127 R HN 0.685 nan 8.270 nan 0.000 0.463 128 Y N -1.627 118.755 120.300 0.136 0.000 2.597 128 Y HA 0.585 5.135 4.550 0.001 0.000 0.340 128 Y C -1.446 174.525 175.900 0.119 0.000 1.097 128 Y CA -1.161 57.027 58.100 0.148 0.000 1.037 128 Y CB 2.139 40.701 38.460 0.171 0.000 1.305 128 Y HN 0.634 nan 8.280 nan 0.000 0.463 129 S N 3.789 119.551 115.700 0.102 0.000 2.420 129 S HA 0.429 4.899 4.470 0.001 0.000 0.313 129 S C -2.074 172.577 174.600 0.085 0.000 1.079 129 S CA -1.720 56.477 58.200 -0.005 0.000 1.104 129 S CB 0.793 64.054 63.200 0.101 0.000 0.969 129 S HN 0.625 nan 8.310 nan 0.000 0.471 130 P HA -0.148 nan 4.420 nan 0.000 0.215 130 P C 1.760 179.073 177.300 0.022 0.000 1.157 130 P CA 1.812 64.894 63.100 -0.030 0.000 0.874 130 P CB -0.238 31.233 31.700 -0.382 0.000 0.790 131 T N -3.615 110.983 114.554 0.073 0.000 2.821 131 T HA -0.182 4.169 4.350 0.001 0.000 0.267 131 T C 1.714 176.586 174.700 0.287 0.000 1.046 131 T CA 0.760 62.986 62.100 0.211 0.000 1.139 131 T CB -1.467 67.579 68.868 0.297 0.000 0.871 131 T HN -0.046 nan 8.240 nan 0.000 0.454 132 F N 2.340 122.269 119.950 -0.034 0.000 2.134 132 F HA 0.016 4.544 4.527 0.001 0.000 0.299 132 F C 2.156 177.960 175.800 0.007 0.000 1.097 132 F CA 0.798 58.665 58.000 -0.222 0.000 1.264 132 F CB -0.446 38.439 39.000 -0.192 0.000 1.001 132 F HN 0.030 nan 8.300 nan 0.000 0.479 133 V N 0.168 119.950 119.914 -0.220 0.000 2.548 133 V HA -0.163 3.958 4.120 0.001 0.000 0.249 133 V C 2.618 178.473 176.094 -0.399 0.000 1.055 133 V CA 1.482 63.365 62.300 -0.695 0.000 1.065 133 V CB -1.403 30.054 31.823 -0.609 0.000 0.681 133 V HN 0.450 nan 8.190 nan 0.000 0.462 134 A N 0.627 123.363 122.820 -0.140 0.000 2.016 134 A HA -0.063 4.258 4.320 0.001 0.000 0.217 134 A C 2.029 179.592 177.584 -0.035 0.000 1.162 134 A CA 1.359 53.366 52.037 -0.049 0.000 0.662 134 A CB -0.566 18.451 19.000 0.028 0.000 0.812 134 A HN 0.666 nan 8.150 nan 0.000 0.450 135 F N 0.286 120.210 119.950 -0.042 0.000 2.186 135 F HA 0.050 4.578 4.527 0.001 0.000 0.299 135 F C 1.806 177.579 175.800 -0.044 0.000 1.090 135 F CA 1.610 59.606 58.000 -0.007 0.000 1.307 135 F CB -0.430 38.605 39.000 0.059 0.000 1.019 135 F HN 0.034 nan 8.300 nan 0.000 0.489 136 K N 0.360 120.178 120.400 -0.969 0.000 2.026 136 K HA -0.114 4.207 4.320 0.001 0.000 0.208 136 K C 0.918 177.169 176.600 -0.581 0.000 1.048 136 K CA 1.813 57.617 56.287 -0.805 0.000 0.929 136 K CB -0.671 31.310 32.500 -0.864 0.000 0.713 136 K HN 0.535 nan 8.250 nan 0.000 0.439 137 Y N -0.410 119.726 120.300 -0.275 0.000 2.636 137 Y HA 0.255 4.806 4.550 0.001 0.000 0.260 137 Y C -0.061 175.739 175.900 -0.168 0.000 1.177 137 Y CA -0.472 57.492 58.100 -0.227 0.000 1.209 137 Y CB 0.106 38.369 38.460 -0.329 0.000 1.166 137 Y HN 0.106 nan 8.280 nan 0.000 0.531 138 N N 1.147 119.841 118.700 -0.009 0.000 2.714 138 N HA -0.202 4.539 4.740 0.001 0.000 0.253 138 N C -0.976 174.550 175.510 0.027 0.000 1.024 138 N CA 0.341 53.404 53.050 0.021 0.000 0.726 138 N CB -1.152 37.347 38.487 0.021 0.000 0.908 138 N HN 0.403 nan 8.380 nan 0.000 0.542 139 L N -0.672 120.561 121.223 0.016 0.000 2.468 139 L HA 0.304 4.644 4.340 0.001 0.000 0.254 139 L C 0.934 177.886 176.870 0.138 0.000 1.171 139 L CA -0.579 54.297 54.840 0.060 0.000 0.809 139 L CB 0.301 42.350 42.059 -0.017 0.000 1.155 139 L HN 0.224 nan 8.230 nan 0.000 0.473 140 D N 0.847 121.400 120.400 0.254 0.000 2.313 140 D HA 0.153 4.793 4.640 0.001 0.000 0.239 140 D C 1.006 177.382 176.300 0.128 0.000 1.142 140 D CA -0.354 53.740 54.000 0.157 0.000 0.847 140 D CB 1.220 42.093 40.800 0.120 0.000 1.082 140 D HN 0.471 nan 8.370 nan 0.000 0.480 141 I N 1.147 121.747 120.570 0.050 0.000 2.454 141 I HA -0.146 4.024 4.170 0.001 0.000 0.254 141 I C 1.354 177.531 176.117 0.100 0.000 1.156 141 I CA 0.742 62.007 61.300 -0.060 0.000 1.433 141 I CB -0.031 37.728 38.000 -0.400 0.000 1.082 141 I HN 0.191 nan 8.210 nan 0.000 0.432 142 E N 1.854 122.189 120.200 0.226 0.000 2.077 142 E HA -0.116 4.235 4.350 0.001 0.000 0.193 142 E C 2.381 179.059 176.600 0.131 0.000 0.989 142 E CA 1.321 57.907 56.400 0.310 0.000 0.800 142 E CB -0.264 29.586 29.700 0.250 0.000 0.746 142 E HN 0.626 nan 8.360 nan 0.000 0.452 143 L N 0.255 121.453 121.223 -0.042 0.000 2.179 143 L HA -0.028 4.313 4.340 0.001 0.000 0.208 143 L C 2.480 179.213 176.870 -0.228 0.000 1.096 143 L CA 0.352 54.985 54.840 -0.345 0.000 0.779 143 L CB -0.275 41.213 42.059 -0.953 0.000 0.922 143 L HN 0.064 nan 8.230 nan 0.000 0.443 144 I N -0.444 120.161 120.570 0.058 0.000 2.179 144 I HA -0.352 3.819 4.170 0.001 0.000 0.242 144 I C 2.639 178.802 176.117 0.077 0.000 1.088 144 I CA 1.506 62.895 61.300 0.150 0.000 1.357 144 I CB -0.380 37.710 38.000 0.149 0.000 1.051 144 I HN 0.282 nan 8.210 nan 0.000 0.409 145 H N 0.717 119.848 119.070 0.100 0.000 2.353 145 H HA -0.228 4.329 4.556 0.001 0.000 0.300 145 H C 2.259 177.562 175.328 -0.042 0.000 1.090 145 H CA 2.081 58.199 56.048 0.116 0.000 1.327 145 H CB -0.056 29.871 29.762 0.275 0.000 1.383 145 H HN 0.290 nan 8.280 nan 0.000 0.508 146 Q N -0.285 119.488 119.800 -0.046 0.000 2.061 146 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 146 Q C 2.381 178.295 176.000 -0.142 0.000 0.984 146 Q CA 1.678 57.409 55.803 -0.120 0.000 0.846 146 Q CB -0.303 28.386 28.738 -0.083 0.000 0.902 146 Q HN 0.597 nan 8.270 nan 0.000 0.421 147 A N 0.559 123.316 122.820 -0.105 0.000 1.902 147 A HA -0.167 4.153 4.320 0.001 0.000 0.217 147 A C 1.991 179.505 177.584 -0.117 0.000 1.181 147 A CA 1.353 53.351 52.037 -0.065 0.000 0.623 147 A CB -0.642 18.378 19.000 0.033 0.000 0.818 147 A HN 0.486 nan 8.150 nan 0.000 0.443 148 I N -0.547 119.904 120.570 -0.199 0.000 2.202 148 I HA -0.204 3.967 4.170 0.001 0.000 0.242 148 I C 2.363 178.333 176.117 -0.246 0.000 1.091 148 I CA 1.176 62.314 61.300 -0.269 0.000 1.368 148 I CB -0.345 37.376 38.000 -0.465 0.000 1.058 148 I HN 0.150 nan 8.210 nan 0.000 0.410 149 V N 1.101 120.821 119.914 -0.324 0.000 2.343 149 V HA -0.317 3.803 4.120 0.001 0.000 0.247 149 V C 2.519 178.518 176.094 -0.158 0.000 1.051 149 V CA 1.988 64.121 62.300 -0.277 0.000 1.036 149 V CB -0.719 30.867 31.823 -0.396 0.000 0.654 149 V HN 0.428 nan 8.190 nan 0.000 0.451 150 K N 0.248 120.565 120.400 -0.139 0.000 2.026 150 K HA -0.136 4.185 4.320 0.001 0.000 0.208 150 K C 2.196 178.751 176.600 -0.076 0.000 1.048 150 K CA 1.672 57.906 56.287 -0.089 0.000 0.929 150 K CB -0.632 31.824 32.500 -0.073 0.000 0.713 150 K HN 0.465 nan 8.250 nan 0.000 0.439 151 G N 1.513 110.265 108.800 -0.080 0.000 2.440 151 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 151 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 151 G C 1.532 176.392 174.900 -0.067 0.000 1.154 151 G CA 1.027 46.087 45.100 -0.067 0.000 0.767 151 G HN 0.281 nan 8.290 nan 0.000 0.552 152 I N 0.607 121.135 120.570 -0.070 0.000 2.179 152 I HA -0.172 3.998 4.170 0.001 0.000 0.242 152 I C 2.705 178.802 176.117 -0.033 0.000 1.088 152 I CA 1.705 62.985 61.300 -0.033 0.000 1.357 152 I CB -0.213 37.781 38.000 -0.011 0.000 1.051 152 I HN 0.201 nan 8.210 nan 0.000 0.409 153 K N 1.335 121.709 120.400 -0.043 0.000 2.032 153 K HA -0.243 4.077 4.320 0.001 0.000 0.209 153 K C 1.984 178.543 176.600 -0.067 0.000 1.048 153 K CA 1.812 58.076 56.287 -0.038 0.000 0.927 153 K CB -0.098 32.385 32.500 -0.029 0.000 0.712 153 K HN 0.260 nan 8.250 nan 0.000 0.441 154 E N -0.125 120.033 120.200 -0.070 0.000 2.085 154 E HA -0.165 4.186 4.350 0.001 0.000 0.194 154 E C 1.922 178.456 176.600 -0.111 0.000 0.994 154 E CA 1.504 57.854 56.400 -0.083 0.000 0.801 154 E CB 0.136 29.792 29.700 -0.074 0.000 0.743 154 E HN 0.151 nan 8.360 nan 0.000 0.453 155 V N 0.173 120.024 119.914 -0.105 0.000 2.407 155 V HA -0.177 3.944 4.120 0.001 0.000 0.245 155 V C 2.224 178.230 176.094 -0.147 0.000 1.041 155 V CA 0.975 63.205 62.300 -0.117 0.000 1.040 155 V CB -0.114 31.670 31.823 -0.064 0.000 0.671 155 V HN 0.138 nan 8.190 nan 0.000 0.455 156 V N 0.108 119.935 119.914 -0.145 0.000 2.332 156 V HA -0.281 3.839 4.120 0.001 0.000 0.248 156 V C 2.431 178.248 176.094 -0.462 0.000 1.055 156 V CA 2.138 64.294 62.300 -0.241 0.000 1.038 156 V CB -0.576 31.153 31.823 -0.157 0.000 0.651 156 V HN 0.621 nan 8.190 nan 0.000 0.450 157 E N -0.420 119.560 120.200 -0.367 0.000 2.072 157 E HA -0.215 4.135 4.350 0.001 0.000 0.191 157 E C 2.130 178.592 176.600 -0.231 0.000 0.985 157 E CA 1.153 57.348 56.400 -0.340 0.000 0.801 157 E CB -0.209 29.399 29.700 -0.154 0.000 0.750 157 E HN 0.417 nan 8.360 nan 0.000 0.452 158 L N 0.674 121.784 121.223 -0.189 0.000 2.079 158 L HA -0.173 4.167 4.340 0.001 0.000 0.210 158 L C 1.657 178.421 176.870 -0.177 0.000 1.081 158 L CA 1.470 56.213 54.840 -0.161 0.000 0.752 158 L CB -0.058 41.901 42.059 -0.167 0.000 0.896 158 L HN 0.091 nan 8.230 nan 0.000 0.433 159 L N -0.054 121.028 121.223 -0.236 0.000 2.612 159 L HA 0.078 4.419 4.340 0.001 0.000 0.230 159 L C 0.335 177.103 176.870 -0.171 0.000 1.140 159 L CA 0.290 54.968 54.840 -0.271 0.000 0.896 159 L CB -1.165 40.648 42.059 -0.411 0.000 1.065 159 L HN 0.279 nan 8.230 nan 0.000 0.447 160 D N 0.005 120.305 120.400 -0.167 0.000 2.751 160 D HA -0.270 4.370 4.640 0.001 0.000 0.233 160 D C 0.173 176.487 176.300 0.023 0.000 1.149 160 D CA 0.737 54.706 54.000 -0.052 0.000 0.682 160 D CB -1.249 39.568 40.800 0.027 0.000 1.068 160 D HN 0.534 nan 8.370 nan 0.000 0.429 161 H N -2.479 116.541 119.070 -0.084 0.000 2.820 161 H HA -0.182 4.375 4.556 0.000 0.000 0.295 161 H C 1.310 176.492 175.328 -0.243 0.000 1.187 161 H CA 1.249 57.181 56.048 -0.193 0.000 1.144 161 H CB -0.690 28.987 29.762 -0.141 0.000 1.354 161 H HN 0.348 nan 8.280 nan 0.000 0.395 162 K N 0.518 120.916 120.400 -0.004 0.000 2.432 162 K HA 0.204 4.525 4.320 0.001 0.000 0.196 162 K C 1.209 177.907 176.600 0.162 0.000 1.038 162 K CA 0.254 56.629 56.287 0.147 0.000 0.986 162 K CB 0.779 33.456 32.500 0.295 0.000 0.782 162 K HN 0.461 nan 8.250 nan 0.000 0.485 163 I N 1.019 121.619 120.570 0.050 0.000 2.509 163 I HA 0.160 4.331 4.170 0.001 0.000 0.293 163 I C -0.915 175.142 176.117 -0.100 0.000 1.020 163 I CA -0.759 60.582 61.300 0.067 0.000 1.088 163 I CB 1.397 39.500 38.000 0.171 0.000 1.267 163 I HN 0.058 nan 8.210 nan 0.000 0.430 164 H N 6.664 125.814 119.070 0.133 0.000 2.504 164 H HA 0.447 5.003 4.556 0.000 0.000 0.322 164 H C -0.989 174.404 175.328 0.108 0.000 1.055 164 H CA -0.557 55.570 56.048 0.132 0.000 1.231 164 H CB 1.949 31.782 29.762 0.120 0.000 1.417 164 H HN 0.273 nan 8.280 nan 0.000 0.472 165 V N 2.448 122.489 119.914 0.211 0.000 2.540 165 V HA 0.613 4.734 4.120 0.001 0.000 0.302 165 V C 0.101 176.313 176.094 0.196 0.000 1.035 165 V CA -0.739 61.677 62.300 0.192 0.000 0.873 165 V CB 1.472 33.428 31.823 0.221 0.000 0.992 165 V HN 0.922 nan 8.190 nan 0.000 0.428 166 A N 4.818 127.754 122.820 0.193 0.000 2.430 166 A HA 0.986 5.307 4.320 0.001 0.000 0.300 166 A C -1.077 176.667 177.584 0.266 0.000 1.124 166 A CA -0.631 51.528 52.037 0.204 0.000 0.766 166 A CB 1.617 20.730 19.000 0.188 0.000 1.328 166 A HN 0.735 nan 8.150 nan 0.000 0.424 170 I N 5.005 125.335 120.570 -0.400 0.000 2.330 170 I HA 0.498 4.669 4.170 0.001 0.000 0.289 170 I C 1.017 176.946 176.117 -0.314 0.000 1.001 170 I CA 0.009 61.081 61.300 -0.380 0.000 1.193 170 I CB 1.506 39.373 38.000 -0.223 0.000 1.345 170 I HN 0.833 nan 8.210 nan 0.000 0.461 171 G N 4.492 113.027 108.800 -0.440 0.000 2.395 171 G HA2 0.521 4.481 3.960 0.001 0.000 0.283 171 G HA3 0.521 4.481 3.960 0.001 0.000 0.283 171 G C -0.963 173.820 174.900 -0.195 0.000 1.178 171 G CA -0.178 44.825 45.100 -0.161 0.000 0.837 171 G HN 0.715 nan 8.290 nan 0.000 0.518 172 D N -0.678 119.643 120.400 -0.132 0.000 2.579 172 D HA 0.644 5.284 4.640 0.001 0.000 0.257 172 D C -0.737 175.476 176.300 -0.145 0.000 1.176 172 D CA -0.667 53.158 54.000 -0.292 0.000 0.914 172 D CB 1.325 42.015 40.800 -0.182 0.000 1.431 172 D HN 0.251 nan 8.370 nan 0.000 0.454 173 T N -1.219 113.237 114.554 -0.163 0.000 2.876 173 T HA 0.651 5.002 4.350 0.001 0.000 0.289 173 T C 0.600 175.140 174.700 -0.267 0.000 1.014 173 T CA -0.061 61.996 62.100 -0.071 0.000 0.986 173 T CB 1.476 70.464 68.868 0.200 0.000 1.021 173 T HN 1.055 nan 8.240 nan 0.000 0.458 174 G N 2.094 110.711 108.800 -0.305 0.000 2.154 174 G HA2 -0.099 3.861 3.960 0.001 0.000 0.186 174 G HA3 -0.099 3.861 3.960 0.001 0.000 0.186 174 G C -0.265 174.486 174.900 -0.247 0.000 1.000 174 G CA 0.220 45.023 45.100 -0.495 0.000 0.664 174 G HN 1.249 nan 8.290 nan 0.000 0.513 175 H N -1.361 117.570 119.070 -0.233 0.000 2.946 175 H HA 0.790 5.347 4.556 0.001 0.000 0.365 175 H C -0.128 174.975 175.328 -0.375 0.000 1.197 175 H CA -0.521 55.328 56.048 -0.332 0.000 1.131 175 H CB 0.989 30.538 29.762 -0.355 0.000 1.849 175 H HN 0.148 nan 8.280 nan 0.000 0.555 176 E N 0.945 120.882 120.200 -0.439 0.000 2.452 176 E HA 0.207 4.557 4.350 0.001 0.000 0.261 176 E C 0.072 176.564 176.600 -0.179 0.000 0.987 176 E CA 0.944 57.165 56.400 -0.298 0.000 0.926 176 E CB 0.132 29.697 29.700 -0.226 0.000 0.934 176 E HN 1.087 nan 8.360 nan 0.000 0.452 177 A N 2.078 124.842 122.820 -0.095 0.000 2.832 177 A HA -0.204 4.116 4.320 0.001 0.000 0.280 177 A C 0.292 177.839 177.584 -0.061 0.000 1.464 177 A CA 0.957 52.989 52.037 -0.009 0.000 0.804 177 A CB -2.121 16.953 19.000 0.123 0.000 1.020 177 A HN 0.824 nan 8.150 nan 0.000 0.563 178 A N -0.083 122.540 122.820 -0.328 0.000 2.354 178 A HA 0.612 4.932 4.320 0.001 0.000 0.269 178 A C 0.441 177.934 177.584 -0.151 0.000 1.109 178 A CA 0.327 52.118 52.037 -0.411 0.000 0.800 178 A CB 0.261 18.827 19.000 -0.724 0.000 1.045 178 A HN 1.193 nan 8.150 nan 0.000 0.489 179 N N 2.221 120.877 118.700 -0.073 0.000 2.655 179 N HA 0.196 4.936 4.740 0.001 0.000 0.277 179 N C 0.195 175.690 175.510 -0.024 0.000 1.177 179 N CA -0.433 52.596 53.050 -0.035 0.000 0.882 179 N CB 0.874 39.358 38.487 -0.004 0.000 1.481 179 N HN 0.475 nan 8.380 nan 0.000 0.547 180 I N 1.644 122.171 120.570 -0.071 0.000 2.233 180 I HA -0.196 3.974 4.170 0.001 0.000 0.243 180 I C 2.241 178.333 176.117 -0.042 0.000 1.093 180 I CA 0.803 62.054 61.300 -0.081 0.000 1.380 180 I CB 0.006 37.815 38.000 -0.319 0.000 1.067 180 I HN 0.428 nan 8.210 nan 0.000 0.413 181 K N 2.057 122.426 120.400 -0.052 0.000 2.020 181 K HA -0.186 4.135 4.320 0.001 0.000 0.212 181 K C 2.034 178.634 176.600 -0.000 0.000 1.050 181 K CA 2.215 58.487 56.287 -0.024 0.000 0.929 181 K CB -0.639 31.866 32.500 0.010 0.000 0.714 181 K HN 0.267 nan 8.250 nan 0.000 0.443 182 A N -0.068 122.765 122.820 0.021 0.000 1.933 182 A HA -0.119 4.201 4.320 0.001 0.000 0.218 182 A C 2.301 179.935 177.584 0.082 0.000 1.175 182 A CA 2.143 54.210 52.037 0.050 0.000 0.628 182 A CB -0.811 18.215 19.000 0.043 0.000 0.814 182 A HN 0.416 nan 8.150 nan 0.000 0.444 183 S N -0.099 115.648 115.700 0.077 0.000 2.368 183 S HA -0.026 4.445 4.470 0.001 0.000 0.225 183 S C 2.318 176.997 174.600 0.131 0.000 1.030 183 S CA 1.135 59.420 58.200 0.142 0.000 0.999 183 S CB -0.463 62.836 63.200 0.166 0.000 0.844 183 S HN 0.798 nan 8.310 nan 0.000 0.459 184 A N 2.215 124.995 122.820 -0.068 0.000 1.877 184 A HA -0.176 4.144 4.320 0.001 0.000 0.216 184 A C 1.837 179.243 177.584 -0.296 0.000 1.186 184 A CA 1.768 53.468 52.037 -0.562 0.000 0.620 184 A CB -0.768 17.890 19.000 -0.570 0.000 0.822 184 A HN 0.351 nan 8.150 nan 0.000 0.443 185 D N -1.133 119.225 120.400 -0.070 0.000 2.123 185 D HA -0.146 4.494 4.640 0.001 0.000 0.196 185 D C 1.618 177.940 176.300 0.037 0.000 0.992 185 D CA 1.295 55.303 54.000 0.013 0.000 0.833 185 D CB -0.451 40.392 40.800 0.070 0.000 0.954 185 D HN 0.468 nan 8.370 nan 0.000 0.455 186 F N 1.026 120.959 119.950 -0.029 0.000 2.134 186 F HA -0.201 4.326 4.527 0.001 0.000 0.299 186 F C 2.476 178.334 175.800 0.097 0.000 1.097 186 F CA 0.999 59.037 58.000 0.064 0.000 1.264 186 F CB -0.416 38.637 39.000 0.087 0.000 1.001 186 F HN 0.042 nan 8.300 nan 0.000 0.479 187 C N 0.740 120.051 119.300 0.018 0.000 2.413 187 C HA -0.174 4.286 4.460 0.001 0.000 0.276 187 C C 2.737 177.689 174.990 -0.063 0.000 1.236 187 C CA 1.454 60.408 59.018 -0.107 0.000 1.735 187 C CB -1.440 26.123 27.740 -0.295 0.000 2.031 187 C HN 0.553 nan 8.230 nan 0.000 0.474 188 L N 0.541 121.650 121.223 -0.191 0.000 2.109 188 L HA -0.078 4.262 4.340 0.001 0.000 0.207 188 L C 2.726 179.488 176.870 -0.180 0.000 1.086 188 L CA 1.745 56.463 54.840 -0.204 0.000 0.760 188 L CB -0.815 41.062 42.059 -0.303 0.000 0.910 188 L HN 0.397 nan 8.230 nan 0.000 0.437 189 K N -0.379 119.881 120.400 -0.233 0.000 2.103 189 K HA -0.177 4.143 4.320 0.001 0.000 0.207 189 K C 1.031 177.288 176.600 -0.572 0.000 1.048 189 K CA 1.239 57.292 56.287 -0.389 0.000 0.930 189 K CB 0.080 32.298 32.500 -0.471 0.000 0.716 189 K HN 0.395 nan 8.250 nan 0.000 0.444 190 H N -0.269 118.639 119.070 -0.269 0.000 2.490 190 H HA 0.074 4.630 4.556 0.001 0.000 0.285 190 H C 0.737 176.027 175.328 -0.063 0.000 1.127 190 H CA -0.064 55.830 56.048 -0.256 0.000 0.993 190 H CB 0.801 30.193 29.762 -0.617 0.000 1.653 190 H HN 0.229 nan 8.280 nan 0.000 0.557 191 K N 1.301 121.715 120.400 0.024 0.000 2.152 191 K HA -0.125 4.195 4.320 0.001 0.000 0.206 191 K C 1.990 178.623 176.600 0.055 0.000 1.048 191 K CA 1.099 57.419 56.287 0.054 0.000 0.933 191 K CB 0.194 32.677 32.500 -0.027 0.000 0.721 191 K HN 0.258 nan 8.250 nan 0.000 0.447 192 A N 1.117 123.950 122.820 0.022 0.000 2.019 192 A HA -0.153 4.167 4.320 0.001 0.000 0.219 192 A C 1.348 178.947 177.584 0.024 0.000 1.164 192 A CA 1.830 53.881 52.037 0.023 0.000 0.644 192 A CB -0.169 18.840 19.000 0.015 0.000 0.805 192 A HN 0.398 nan 8.150 nan 0.000 0.449 193 D N -1.949 118.442 120.400 -0.014 0.000 2.355 193 D HA 0.170 4.811 4.640 0.001 0.000 0.206 193 D C -0.567 175.649 176.300 -0.140 0.000 1.010 193 D CA 0.286 54.224 54.000 -0.104 0.000 0.875 193 D CB 0.107 40.815 40.800 -0.154 0.000 0.966 193 D HN 0.338 nan 8.370 nan 0.000 0.512 194 F N 0.823 120.866 119.950 0.155 0.000 2.436 194 F HA 0.146 4.673 4.527 0.001 0.000 0.340 194 F C 1.368 177.232 175.800 0.108 0.000 1.113 194 F CA -1.102 56.988 58.000 0.150 0.000 1.022 194 F CB 1.834 40.907 39.000 0.122 0.000 1.128 194 F HN -0.319 nan 8.300 nan 0.000 0.466 195 V N 0.177 120.303 119.914 0.353 0.000 3.660 195 V HA 0.684 4.804 4.120 0.001 0.000 0.276 195 V C 0.567 176.751 176.094 0.150 0.000 1.317 195 V CA 0.641 63.085 62.300 0.239 0.000 1.097 195 V CB -0.140 31.854 31.823 0.285 0.000 0.863 195 V HN 0.770 nan 8.190 nan 0.000 0.438 196 G N -0.716 108.204 108.800 0.200 0.000 2.623 196 G HA2 0.566 4.526 3.960 0.001 0.000 0.290 196 G HA3 0.566 4.526 3.960 0.001 0.000 0.290 196 G C -2.221 172.778 174.900 0.164 0.000 1.437 196 G CA -0.624 44.511 45.100 0.058 0.000 0.798 196 G HN 0.103 nan 8.290 nan 0.000 0.488 197 F N 0.711 120.635 119.950 -0.043 0.000 2.551 197 F HA 0.726 5.254 4.527 0.001 0.000 0.316 197 F C -1.083 174.778 175.800 0.101 0.000 1.089 197 F CA -0.976 57.008 58.000 -0.028 0.000 0.915 197 F CB 2.628 41.595 39.000 -0.054 0.000 1.186 197 F HN 0.543 nan 8.300 nan 0.000 0.456 198 D N 2.389 122.444 120.400 -0.574 0.000 2.581 198 D HA 0.247 4.887 4.640 0.001 0.000 0.232 198 D C -1.891 174.207 176.300 -0.336 0.000 1.143 198 D CA -0.275 53.572 54.000 -0.255 0.000 0.881 198 D CB 1.476 42.192 40.800 -0.139 0.000 1.500 198 D HN 0.604 nan 8.370 nan 0.000 0.458 199 H N 1.429 120.456 119.070 -0.070 0.000 2.547 199 H HA 0.658 5.215 4.556 0.001 0.000 0.342 199 H C -0.649 174.667 175.328 -0.020 0.000 1.048 199 H CA -0.490 55.536 56.048 -0.036 0.000 1.204 199 H CB 1.328 31.157 29.762 0.112 0.000 1.493 199 H HN 0.521 nan 8.280 nan 0.000 0.511 200 G N 1.757 110.083 108.800 -0.790 0.000 3.166 200 G HA2 0.560 4.521 3.960 0.001 0.000 0.267 200 G HA3 0.560 4.521 3.960 0.001 0.000 0.267 200 G C 0.064 174.554 174.900 -0.685 0.000 1.256 200 G CA -0.237 44.369 45.100 -0.823 0.000 0.859 200 G HN 1.036 nan 8.290 nan 0.000 0.590 201 G N -0.915 107.632 108.800 -0.422 0.000 2.512 201 G HA2 -0.202 3.758 3.960 0.001 0.000 0.254 201 G HA3 -0.202 3.758 3.960 0.001 0.000 0.254 201 G C 0.064 174.922 174.900 -0.070 0.000 1.199 201 G CA 0.173 45.120 45.100 -0.255 0.000 0.941 201 G HN 1.082 nan 8.290 nan 0.000 0.569 202 H N 1.625 120.698 119.070 0.006 0.000 3.001 202 H HA 0.338 4.894 4.556 0.001 0.000 0.334 202 H C 0.747 176.154 175.328 0.132 0.000 1.034 202 H CA 0.569 56.654 56.048 0.063 0.000 1.420 202 H CB 0.626 30.433 29.762 0.074 0.000 1.405 202 H HN 0.595 nan 8.280 nan 0.000 0.593 203 E N 3.854 124.196 120.200 0.236 0.000 2.166 203 E HA 0.193 4.544 4.350 0.001 0.000 0.279 203 E C -0.679 176.028 176.600 0.179 0.000 1.095 203 E CA -0.649 55.877 56.400 0.209 0.000 0.888 203 E CB 0.434 30.214 29.700 0.135 0.000 1.041 203 E HN 0.403 nan 8.360 nan 0.000 0.414 204 V N 1.493 121.518 119.914 0.186 0.000 3.046 204 V HA 0.398 4.519 4.120 0.001 0.000 0.316 204 V C -0.218 175.911 176.094 0.059 0.000 1.104 204 V CA -1.185 61.184 62.300 0.116 0.000 1.006 204 V CB 1.875 33.786 31.823 0.147 0.000 1.058 204 V HN 0.559 nan 8.190 nan 0.000 0.440 205 D N 1.720 122.147 120.400 0.044 0.000 2.346 205 D HA 0.221 4.861 4.640 0.001 0.000 0.260 205 D C 0.829 177.139 176.300 0.016 0.000 1.252 205 D CA 0.184 54.196 54.000 0.020 0.000 0.895 205 D CB 0.843 41.648 40.800 0.009 0.000 1.097 205 D HN 0.643 nan 8.370 nan 0.000 0.489 206 L N 3.861 125.083 121.223 -0.002 0.000 2.599 206 L HA 0.033 4.373 4.340 0.001 0.000 0.230 206 L C 2.308 179.209 176.870 0.053 0.000 1.141 206 L CA 0.015 54.887 54.840 0.053 0.000 0.877 206 L CB -0.174 41.782 42.059 -0.172 0.000 1.009 206 L HN 0.392 nan 8.230 nan 0.000 0.447 207 K N 1.689 122.088 120.400 -0.002 0.000 2.127 207 K HA -0.245 4.075 4.320 0.001 0.000 0.208 207 K C 1.904 178.486 176.600 -0.029 0.000 1.047 207 K CA 2.031 58.316 56.287 -0.004 0.000 0.927 207 K CB 0.038 32.529 32.500 -0.015 0.000 0.716 207 K HN 0.567 nan 8.250 nan 0.000 0.450 208 E N -0.856 119.262 120.200 -0.137 0.000 2.338 208 E HA -0.185 4.165 4.350 0.001 0.000 0.197 208 E C 0.261 176.619 176.600 -0.402 0.000 1.007 208 E CA 0.821 57.032 56.400 -0.314 0.000 0.849 208 E CB -0.101 29.312 29.700 -0.478 0.000 0.774 208 E HN 0.472 nan 8.360 nan 0.000 0.506 209 Y N 1.095 121.483 120.300 0.145 0.000 2.708 209 Y HA 0.268 4.819 4.550 0.001 0.000 0.287 209 Y C 1.735 177.821 175.900 0.311 0.000 1.145 209 Y CA -0.688 57.548 58.100 0.226 0.000 1.249 209 Y CB 0.330 38.991 38.460 0.336 0.000 1.152 209 Y HN -0.045 nan 8.280 nan 0.000 0.532 210 K N 1.410 121.976 120.400 0.277 0.000 2.059 210 K HA -0.328 3.992 4.320 0.001 0.000 0.212 210 K C 1.916 178.659 176.600 0.238 0.000 1.050 210 K CA 2.347 58.777 56.287 0.238 0.000 0.927 210 K CB 0.035 32.605 32.500 0.117 0.000 0.714 210 K HN 0.499 nan 8.250 nan 0.000 0.447 211 E N 0.412 120.716 120.200 0.173 0.000 2.077 211 E HA -0.179 4.171 4.350 0.001 0.000 0.193 211 E C 2.010 178.698 176.600 0.147 0.000 0.989 211 E CA 1.546 58.022 56.400 0.127 0.000 0.800 211 E CB -0.091 29.651 29.700 0.070 0.000 0.746 211 E HN 0.433 nan 8.360 nan 0.000 0.452 212 I N -0.107 120.551 120.570 0.147 0.000 2.226 212 I HA -0.247 3.923 4.170 0.001 0.000 0.245 212 I C 1.820 177.913 176.117 -0.039 0.000 1.100 212 I CA 1.014 62.334 61.300 0.034 0.000 1.374 212 I CB -0.222 37.726 38.000 -0.086 0.000 1.057 212 I HN 0.150 nan 8.210 nan 0.000 0.413 213 F N 0.841 120.880 119.950 0.148 0.000 2.206 213 F HA -0.172 4.355 4.527 0.001 0.000 0.298 213 F C 2.233 178.078 175.800 0.075 0.000 1.090 213 F CA 1.169 59.243 58.000 0.123 0.000 1.323 213 F CB -0.577 38.520 39.000 0.162 0.000 1.028 213 F HN 0.050 nan 8.300 nan 0.000 0.492 214 D N -0.667 119.889 120.400 0.259 0.000 2.116 214 D HA -0.259 4.381 4.640 0.001 0.000 0.193 214 D C 2.014 178.400 176.300 0.142 0.000 0.998 214 D CA 1.437 55.537 54.000 0.167 0.000 0.836 214 D CB -0.761 40.123 40.800 0.141 0.000 0.951 214 D HN 0.273 nan 8.370 nan 0.000 0.449 215 Y N 1.520 121.817 120.300 -0.005 0.000 2.181 215 Y HA -0.202 4.349 4.550 0.001 0.000 0.288 215 Y C 2.163 178.007 175.900 -0.095 0.000 1.146 215 Y CA 0.937 59.004 58.100 -0.055 0.000 1.164 215 Y CB -0.575 37.838 38.460 -0.079 0.000 0.982 215 Y HN -0.174 nan 8.280 nan 0.000 0.515 216 V N 0.965 120.685 119.914 -0.324 0.000 2.270 216 V HA -0.271 3.850 4.120 0.001 0.000 0.245 216 V C 2.616 178.570 176.094 -0.234 0.000 1.043 216 V CA 2.269 64.295 62.300 -0.457 0.000 1.014 216 V CB -0.761 30.741 31.823 -0.535 0.000 0.645 216 V HN 0.315 nan 8.190 nan 0.000 0.447 217 R N 0.153 120.610 120.500 -0.072 0.000 2.083 217 R HA -0.206 4.134 4.340 0.001 0.000 0.237 217 R C 2.247 178.518 176.300 -0.049 0.000 1.137 217 R CA 2.077 58.159 56.100 -0.029 0.000 0.951 217 R CB -0.216 30.112 30.300 0.046 0.000 0.851 217 R HN 0.612 nan 8.270 nan 0.000 0.434 218 E N -0.394 119.790 120.200 -0.027 0.000 2.338 218 E HA -0.066 4.285 4.350 0.001 0.000 0.197 218 E C 1.457 178.032 176.600 -0.043 0.000 1.007 218 E CA 0.929 57.322 56.400 -0.011 0.000 0.849 218 E CB 0.222 29.942 29.700 0.034 0.000 0.774 218 E HN 0.245 nan 8.360 nan 0.000 0.506 219 S N -0.594 115.037 115.700 -0.114 0.000 2.603 219 S HA 0.098 4.569 4.470 0.001 0.000 0.220 219 S C 1.287 175.819 174.600 -0.114 0.000 0.967 219 S CA 0.556 58.670 58.200 -0.143 0.000 0.920 219 S CB 0.608 63.629 63.200 -0.299 0.000 0.773 219 S HN 0.511 nan 8.310 nan 0.000 0.529 220 G N 0.666 109.408 108.800 -0.097 0.000 2.144 220 G HA2 -0.206 3.754 3.960 0.001 0.000 0.218 220 G HA3 -0.206 3.754 3.960 0.001 0.000 0.218 220 G C -0.080 174.761 174.900 -0.099 0.000 0.988 220 G CA -0.220 44.833 45.100 -0.078 0.000 0.659 220 G HN 0.381 nan 8.290 nan 0.000 0.522 221 V N 3.072 122.908 119.914 -0.129 0.000 2.311 221 V HA 0.449 4.569 4.120 0.001 0.000 0.275 221 V C -1.358 174.623 176.094 -0.188 0.000 1.022 221 V CA -1.568 60.645 62.300 -0.145 0.000 0.830 221 V CB 1.497 33.240 31.823 -0.132 0.000 1.012 221 V HN 0.222 nan 8.190 nan 0.000 0.452 222 P HA 0.224 nan 4.420 nan 0.000 0.272 222 P C -0.816 176.253 177.300 -0.385 0.000 1.230 222 P CA -0.138 62.687 63.100 -0.460 0.000 0.788 222 P CB 1.111 32.281 31.700 -0.883 0.000 0.949 223 L N 0.888 122.032 121.223 -0.131 0.000 2.329 223 L HA 0.512 4.853 4.340 0.001 0.000 0.279 223 L C 0.533 177.515 176.870 0.187 0.000 1.014 223 L CA -0.440 54.454 54.840 0.089 0.000 0.814 223 L CB 1.789 43.949 42.059 0.169 0.000 1.257 223 L HN 0.367 nan 8.230 nan 0.000 0.424 224 S N 3.158 119.006 115.700 0.246 0.000 2.779 224 S HA 0.642 5.112 4.470 0.001 0.000 0.293 224 S C -0.832 173.844 174.600 0.127 0.000 1.150 224 S CA -0.604 57.727 58.200 0.218 0.000 1.057 224 S CB 1.205 64.575 63.200 0.283 0.000 1.021 224 S HN 0.448 nan 8.310 nan 0.000 0.485 225 V N 2.843 122.815 119.914 0.097 0.000 2.815 225 V HA 0.693 4.813 4.120 0.001 0.000 0.314 225 V C -0.728 175.474 176.094 0.180 0.000 1.064 225 V CA -0.915 61.470 62.300 0.141 0.000 0.952 225 V CB 1.120 32.977 31.823 0.057 0.000 1.020 225 V HN 0.896 nan 8.190 nan 0.000 0.439 226 H N 2.622 121.791 119.070 0.167 0.000 3.026 226 H HA 0.733 5.290 4.556 0.001 0.000 0.289 226 H C 0.466 175.896 175.328 0.171 0.000 1.022 226 H CA 1.364 57.552 56.048 0.234 0.000 1.477 226 H CB 0.543 30.466 29.762 0.269 0.000 1.510 226 H HN 1.224 nan 8.280 nan 0.000 0.535 227 A N 1.679 124.625 122.820 0.209 0.000 2.574 227 A HA 0.569 4.890 4.320 0.001 0.000 0.297 227 A C 0.722 178.358 177.584 0.085 0.000 1.062 227 A CA -0.403 51.709 52.037 0.125 0.000 0.686 227 A CB 0.926 19.966 19.000 0.068 0.000 1.285 227 A HN 1.044 nan 8.150 nan 0.000 0.403 228 G N 0.350 109.182 108.800 0.053 0.000 2.198 228 G HA2 -0.238 3.722 3.960 0.001 0.000 0.257 228 G HA3 -0.238 3.722 3.960 0.001 0.000 0.257 228 G C 0.466 175.367 174.900 0.001 0.000 1.042 228 G CA 1.106 46.218 45.100 0.021 0.000 0.791 228 G HN 1.125 nan 8.290 nan 0.000 0.502 229 E N -0.724 119.464 120.200 -0.020 0.000 2.134 229 E HA 0.021 4.372 4.350 0.001 0.000 0.194 229 E C 0.377 176.897 176.600 -0.132 0.000 0.937 229 E CA -0.022 56.289 56.400 -0.147 0.000 0.874 229 E CB 0.164 29.657 29.700 -0.346 0.000 0.853 229 E HN 0.250 nan 8.360 nan 0.000 0.471 230 D N 1.465 121.819 120.400 -0.077 0.000 2.346 230 D HA -0.033 4.607 4.640 0.001 0.000 0.260 230 D C 1.176 177.453 176.300 -0.038 0.000 1.252 230 D CA -0.016 53.951 54.000 -0.055 0.000 0.895 230 D CB 1.785 42.575 40.800 -0.018 0.000 1.097 230 D HN 0.109 nan 8.370 nan 0.000 0.489 231 V N 2.002 121.888 119.914 -0.047 0.000 3.380 231 V HA -0.071 4.049 4.120 0.001 0.000 0.268 231 V C 1.774 177.855 176.094 -0.021 0.000 1.168 231 V CA 1.538 63.817 62.300 -0.036 0.000 1.156 231 V CB -1.049 30.746 31.823 -0.047 0.000 0.785 231 V HN 0.628 nan 8.190 nan 0.000 0.487 232 T N -1.403 113.140 114.554 -0.017 0.000 3.085 232 T HA 0.225 4.576 4.350 0.001 0.000 0.263 232 T C 0.719 175.414 174.700 -0.008 0.000 1.127 232 T CA 0.114 62.208 62.100 -0.011 0.000 1.103 232 T CB -0.619 68.244 68.868 -0.009 0.000 0.921 232 T HN 0.470 nan 8.240 nan 0.000 0.510 233 L N 2.738 123.958 121.223 -0.005 0.000 2.426 233 L HA 0.245 4.586 4.340 0.001 0.000 0.271 233 L C -0.827 176.045 176.870 0.002 0.000 1.169 233 L CA -1.732 53.109 54.840 0.002 0.000 0.836 233 L CB 0.660 42.726 42.059 0.011 0.000 1.112 233 L HN 0.046 nan 8.230 nan 0.000 0.465 234 P HA -0.021 nan 4.420 nan 0.000 0.241 234 P C -0.775 176.527 177.300 0.004 0.000 1.191 234 P CA 0.650 63.750 63.100 0.000 0.000 0.771 234 P CB 0.093 31.791 31.700 -0.003 0.000 0.929 235 N N -1.196 117.511 118.700 0.012 0.000 3.364 235 N HA 0.207 4.948 4.740 0.001 0.000 0.294 235 N C -0.463 175.075 175.510 0.047 0.000 1.562 235 N CA -0.916 52.148 53.050 0.023 0.000 0.862 235 N CB 0.061 38.553 38.487 0.009 0.000 1.691 235 N HN -0.285 nan 8.380 nan 0.000 0.572 236 L N 0.222 121.499 121.223 0.089 0.000 3.017 236 L HA 0.392 4.732 4.340 0.001 0.000 0.255 236 L C 0.501 177.503 176.870 0.221 0.000 1.247 236 L CA -0.255 54.670 54.840 0.141 0.000 1.038 236 L CB -0.523 41.642 42.059 0.177 0.000 1.380 236 L HN 0.441 nan 8.230 nan 0.000 0.548 237 N N 0.446 119.227 118.700 0.136 0.000 2.223 237 N HA -0.162 4.579 4.740 0.001 0.000 0.185 237 N C 2.097 177.683 175.510 0.127 0.000 1.016 237 N CA 1.919 55.043 53.050 0.123 0.000 0.863 237 N CB -0.264 38.244 38.487 0.035 0.000 0.983 237 N HN 0.431 nan 8.380 nan 0.000 0.429 238 T N -1.179 113.429 114.554 0.088 0.000 2.833 238 T HA -0.026 4.324 4.350 0.001 0.000 0.269 238 T C 2.082 176.813 174.700 0.052 0.000 1.054 238 T CA 0.714 62.850 62.100 0.061 0.000 1.135 238 T CB -0.458 68.445 68.868 0.058 0.000 0.869 238 T HN 0.102 nan 8.240 nan 0.000 0.466 239 L N -1.096 120.160 121.223 0.056 0.000 2.072 239 L HA 0.075 4.416 4.340 0.001 0.000 0.205 239 L C 2.686 179.525 176.870 -0.052 0.000 1.079 239 L CA 1.266 56.094 54.840 -0.020 0.000 0.752 239 L CB -0.534 41.480 42.059 -0.076 0.000 0.906 239 L HN 0.171 nan 8.230 nan 0.000 0.436 240 Y N -0.232 120.060 120.300 -0.013 0.000 2.165 240 Y HA -0.275 4.276 4.550 0.001 0.000 0.286 240 Y C 2.913 178.801 175.900 -0.020 0.000 1.155 240 Y CA 1.748 59.839 58.100 -0.015 0.000 1.164 240 Y CB -0.399 38.052 38.460 -0.014 0.000 0.978 240 Y HN 0.121 nan 8.280 nan 0.000 0.513 241 S N -0.317 115.459 115.700 0.126 0.000 2.355 241 S HA -0.207 4.264 4.470 0.001 0.000 0.222 241 S C 2.359 176.954 174.600 -0.009 0.000 1.031 241 S CA 0.905 59.132 58.200 0.046 0.000 0.993 241 S CB -0.739 62.474 63.200 0.022 0.000 0.859 241 S HN 0.521 nan 8.310 nan 0.000 0.453 242 A N 1.512 124.315 122.820 -0.029 0.000 1.892 242 A HA -0.130 4.190 4.320 0.001 0.000 0.218 242 A C 2.088 179.644 177.584 -0.047 0.000 1.188 242 A CA 1.550 53.548 52.037 -0.064 0.000 0.631 242 A CB -0.761 18.212 19.000 -0.045 0.000 0.822 242 A HN 0.492 nan 8.150 nan 0.000 0.447 243 I N -1.252 119.294 120.570 -0.040 0.000 2.235 243 I HA -0.233 3.937 4.170 0.001 0.000 0.241 243 I C 2.767 178.876 176.117 -0.012 0.000 1.085 243 I CA 1.476 62.752 61.300 -0.040 0.000 1.378 243 I CB -0.382 37.568 38.000 -0.084 0.000 1.076 243 I HN 0.393 nan 8.210 nan 0.000 0.415 244 Q N -0.280 119.527 119.800 0.012 0.000 2.250 244 Q HA -0.013 4.328 4.340 0.001 0.000 0.200 244 Q C 2.174 178.191 176.000 0.029 0.000 0.941 244 Q CA 0.925 56.747 55.803 0.033 0.000 0.872 244 Q CB 0.443 29.225 28.738 0.073 0.000 0.965 244 Q HN 0.359 nan 8.270 nan 0.000 0.480 245 V N -0.204 119.724 119.914 0.023 0.000 2.581 245 V HA -0.078 4.043 4.120 0.001 0.000 0.240 245 V C 1.599 177.706 176.094 0.020 0.000 1.054 245 V CA 0.710 63.024 62.300 0.024 0.000 1.076 245 V CB 0.012 31.848 31.823 0.022 0.000 0.748 245 V HN 0.176 nan 8.190 nan 0.000 0.474 246 L N -0.158 121.054 121.223 -0.019 0.000 2.418 246 L HA 0.185 4.526 4.340 0.001 0.000 0.218 246 L C 1.015 177.890 176.870 0.009 0.000 1.125 246 L CA 0.721 55.541 54.840 -0.035 0.000 0.835 246 L CB -0.542 41.398 42.059 -0.197 0.000 0.953 246 L HN 0.257 nan 8.230 nan 0.000 0.454 247 K N -0.187 120.217 120.400 0.007 0.000 3.150 247 K HA -0.139 4.181 4.320 0.001 0.000 0.267 247 K C -0.007 176.607 176.600 0.022 0.000 1.028 247 K CA 0.809 57.106 56.287 0.017 0.000 0.753 247 K CB -2.746 29.770 32.500 0.028 0.000 1.288 247 K HN 0.299 nan 8.250 nan 0.000 0.473 248 V N -2.179 117.744 119.914 0.015 0.000 2.843 248 V HA 0.070 4.191 4.120 0.001 0.000 0.305 248 V C 1.588 177.719 176.094 0.061 0.000 1.065 248 V CA -0.015 62.311 62.300 0.043 0.000 1.116 248 V CB 1.009 32.852 31.823 0.033 0.000 0.968 248 V HN 0.342 nan 8.190 nan 0.000 0.487 249 E N 2.191 122.464 120.200 0.122 0.000 2.318 249 E HA 0.181 4.531 4.350 0.001 0.000 0.193 249 E C 0.465 177.141 176.600 0.127 0.000 0.998 249 E CA 0.377 56.866 56.400 0.148 0.000 0.859 249 E CB 0.391 30.250 29.700 0.264 0.000 0.812 249 E HN 0.719 nan 8.360 nan 0.000 0.492 250 R N -0.022 120.568 120.500 0.149 0.000 2.774 250 R HA 0.530 4.870 4.340 0.001 0.000 0.272 250 R C -1.147 175.183 176.300 0.049 0.000 1.000 250 R CA -0.574 55.563 56.100 0.062 0.000 0.906 250 R CB 2.049 32.358 30.300 0.015 0.000 1.227 250 R HN -0.107 nan 8.270 nan 0.000 0.468 251 I N 0.763 121.336 120.570 0.004 0.000 2.436 251 I HA 0.350 4.520 4.170 0.001 0.000 0.289 251 I C 0.475 176.580 176.117 -0.019 0.000 1.010 251 I CA -0.872 60.430 61.300 0.004 0.000 1.098 251 I CB 2.205 40.201 38.000 -0.007 0.000 1.266 251 I HN 0.703 nan 8.210 nan 0.000 0.434 252 G N 4.427 113.213 108.800 -0.023 0.000 2.334 252 G HA2 0.265 4.225 3.960 0.001 0.000 0.261 252 G HA3 0.265 4.225 3.960 0.001 0.000 0.261 252 G C 0.438 175.266 174.900 -0.120 0.000 1.257 252 G CA 0.378 45.402 45.100 -0.127 0.000 0.935 252 G HN 0.973 nan 8.290 nan 0.000 0.480 253 H N 2.198 121.146 119.070 -0.203 0.000 4.092 253 H HA -0.322 4.234 4.556 0.001 0.000 0.085 253 H C 2.213 177.494 175.328 -0.078 0.000 0.610 253 H CA 2.106 58.065 56.048 -0.148 0.000 1.286 253 H CB -1.477 28.215 29.762 -0.116 0.000 1.283 253 H HN 1.919 nan 8.280 nan 0.000 0.861 254 G N 1.851 110.707 108.800 0.094 0.000 2.233 254 G HA2 -0.323 3.637 3.960 0.001 0.000 0.270 254 G HA3 -0.323 3.637 3.960 0.001 0.000 0.270 254 G C 1.172 176.078 174.900 0.010 0.000 1.011 254 G CA 1.552 46.668 45.100 0.026 0.000 0.762 254 G HN 0.915 nan 8.290 nan 0.000 0.511 255 I N -3.033 117.547 120.570 0.018 0.000 2.614 255 I HA 0.087 4.258 4.170 0.001 0.000 0.258 255 I C 2.327 178.418 176.117 -0.043 0.000 1.189 255 I CA 1.241 62.530 61.300 -0.018 0.000 1.462 255 I CB -0.321 37.636 38.000 -0.072 0.000 1.092 255 I HN 0.156 nan 8.210 nan 0.000 0.442 256 R N 1.000 121.478 120.500 -0.038 0.000 2.307 256 R HA 0.082 4.422 4.340 0.001 0.000 0.199 256 R C 2.154 178.436 176.300 -0.030 0.000 1.000 256 R CA 0.512 56.591 56.100 -0.035 0.000 1.023 256 R CB -0.183 30.102 30.300 -0.025 0.000 0.908 256 R HN 0.317 nan 8.270 nan 0.000 0.473 257 V N 1.233 121.125 119.914 -0.036 0.000 2.453 257 V HA -0.295 3.825 4.120 0.001 0.000 0.252 257 V C 2.445 178.516 176.094 -0.037 0.000 1.068 257 V CA 2.038 64.308 62.300 -0.051 0.000 1.070 257 V CB -0.622 31.166 31.823 -0.058 0.000 0.664 257 V HN 0.392 nan 8.190 nan 0.000 0.461 258 A N -0.378 122.427 122.820 -0.024 0.000 2.076 258 A HA -0.232 4.088 4.320 0.001 0.000 0.220 258 A C 2.043 179.619 177.584 -0.014 0.000 1.160 258 A CA 1.674 53.703 52.037 -0.014 0.000 0.653 258 A CB -0.420 18.574 19.000 -0.009 0.000 0.801 258 A HN 0.679 nan 8.150 nan 0.000 0.455 259 E N -0.516 119.676 120.200 -0.015 0.000 2.511 259 E HA 0.066 4.417 4.350 0.001 0.000 0.196 259 E C 0.101 176.704 176.600 0.005 0.000 1.066 259 E CA 0.385 56.782 56.400 -0.005 0.000 0.871 259 E CB 0.110 29.808 29.700 -0.003 0.000 0.863 259 E HN 0.346 nan 8.360 nan 0.000 0.520 260 S N 0.171 115.871 115.700 -0.001 0.000 2.672 260 S HA 0.112 4.582 4.470 0.001 0.000 0.291 260 S C 0.237 174.832 174.600 -0.007 0.000 1.145 260 S CA -0.655 57.551 58.200 0.010 0.000 1.013 260 S CB 1.659 64.876 63.200 0.029 0.000 1.017 260 S HN -0.061 nan 8.310 nan 0.000 0.487 261 Q N 3.106 122.907 119.800 0.001 0.000 2.170 261 Q HA -0.065 4.276 4.340 0.001 0.000 0.203 261 Q C 1.693 177.685 176.000 -0.012 0.000 0.976 261 Q CA 2.325 58.123 55.803 -0.008 0.000 0.858 261 Q CB -0.152 28.585 28.738 -0.002 0.000 0.907 261 Q HN 0.896 nan 8.270 nan 0.000 0.433 262 E N -0.568 119.636 120.200 0.007 0.000 2.058 262 E HA -0.192 4.158 4.350 0.001 0.000 0.194 262 E C 1.823 178.391 176.600 -0.053 0.000 0.997 262 E CA 1.282 57.688 56.400 0.010 0.000 0.801 262 E CB -0.154 29.596 29.700 0.084 0.000 0.746 262 E HN 0.446 nan 8.360 nan 0.000 0.450 263 L N 0.500 121.660 121.223 -0.106 0.000 2.093 263 L HA -0.164 4.176 4.340 0.001 0.000 0.208 263 L C 2.544 179.339 176.870 -0.125 0.000 1.085 263 L CA 0.726 55.448 54.840 -0.196 0.000 0.755 263 L CB -0.310 41.601 42.059 -0.246 0.000 0.904 263 L HN 0.241 nan 8.230 nan 0.000 0.435 264 I N -0.587 119.934 120.570 -0.082 0.000 2.163 264 I HA -0.244 3.926 4.170 0.001 0.000 0.243 264 I C 1.013 177.089 176.117 -0.068 0.000 1.085 264 I CA 0.835 62.095 61.300 -0.067 0.000 1.347 264 I CB -0.325 37.648 38.000 -0.045 0.000 1.044 264 I HN 0.255 nan 8.210 nan 0.000 0.408 268 K N 1.255 121.595 120.400 -0.101 0.000 2.026 268 K HA -0.211 4.110 4.320 0.001 0.000 0.208 268 K C 1.917 178.462 176.600 -0.091 0.000 1.048 268 K CA 2.156 58.376 56.287 -0.111 0.000 0.929 268 K CB -0.038 32.403 32.500 -0.099 0.000 0.713 268 K HN 0.737 nan 8.250 nan 0.000 0.439 269 E N 1.450 121.609 120.200 -0.069 0.000 2.208 269 E HA -0.151 4.199 4.350 0.001 0.000 0.193 269 E C 1.140 177.711 176.600 -0.048 0.000 0.988 269 E CA 1.438 57.807 56.400 -0.052 0.000 0.828 269 E CB 0.037 29.713 29.700 -0.039 0.000 0.763 269 E HN 0.114 nan 8.360 nan 0.000 0.478 270 K N -0.029 120.340 120.400 -0.053 0.000 2.444 270 K HA 0.087 4.407 4.320 0.001 0.000 0.193 270 K C 0.133 176.704 176.600 -0.049 0.000 1.024 270 K CA 0.472 56.733 56.287 -0.042 0.000 1.077 270 K CB -0.034 32.443 32.500 -0.039 0.000 0.833 270 K HN 0.109 nan 8.250 nan 0.000 0.517 271 N N 1.256 119.911 118.700 -0.074 0.000 2.735 271 N HA -0.190 4.551 4.740 0.001 0.000 0.248 271 N C -0.980 174.475 175.510 -0.092 0.000 1.083 271 N CA 0.397 53.390 53.050 -0.096 0.000 0.703 271 N CB -1.438 37.008 38.487 -0.069 0.000 1.005 271 N HN 0.205 nan 8.380 nan 0.000 0.550 272 I N 0.685 121.202 120.570 -0.090 0.000 2.474 272 I HA 0.189 4.359 4.170 0.001 0.000 0.287 272 I C 0.871 176.920 176.117 -0.113 0.000 1.048 272 I CA -0.575 60.680 61.300 -0.074 0.000 1.383 272 I CB 0.921 38.886 38.000 -0.058 0.000 1.412 272 I HN 0.180 nan 8.210 nan 0.000 0.531 273 L N 7.241 128.405 121.223 -0.098 0.000 2.309 273 L HA 0.530 4.871 4.340 0.001 0.000 0.282 273 L C -0.946 175.877 176.870 -0.078 0.000 1.036 273 L CA -0.590 54.181 54.840 -0.116 0.000 0.806 273 L CB 1.096 43.090 42.059 -0.108 0.000 1.220 273 L HN 0.476 nan 8.230 nan 0.000 0.429 274 L N 4.653 125.834 121.223 -0.070 0.000 2.264 274 L HA 0.361 4.701 4.340 0.001 0.000 0.289 274 L C -0.169 176.661 176.870 -0.066 0.000 1.044 274 L CA -0.443 54.365 54.840 -0.054 0.000 0.807 274 L CB 1.082 43.120 42.059 -0.035 0.000 1.192 274 L HN 0.632 nan 8.230 nan 0.000 0.425 275 E N 3.348 123.491 120.200 -0.096 0.000 1.861 275 E HA 0.193 4.544 4.350 0.001 0.000 0.263 275 E C -0.640 175.807 176.600 -0.256 0.000 1.137 275 E CA -0.369 55.946 56.400 -0.143 0.000 0.944 275 E CB 0.794 30.443 29.700 -0.085 0.000 1.092 275 E HN 0.303 nan 8.360 nan 0.000 0.420 276 V N 2.497 122.300 119.914 -0.185 0.000 2.583 276 V HA 0.026 4.147 4.120 0.001 0.000 0.287 276 V C 0.151 176.095 176.094 -0.251 0.000 1.051 276 V CA -0.585 61.613 62.300 -0.169 0.000 1.010 276 V CB 1.015 32.778 31.823 -0.100 0.000 0.988 276 V HN 0.780 nan 8.190 nan 0.000 0.478 277 C N 7.063 126.240 119.300 -0.205 0.000 2.492 277 C HA 0.338 4.798 4.460 0.001 0.000 0.284 277 C C -1.109 173.808 174.990 -0.123 0.000 1.082 277 C CA -0.906 57.998 59.018 -0.190 0.000 1.555 277 C CB 0.373 27.987 27.740 -0.210 0.000 1.798 277 C HN 0.702 nan 8.230 nan 0.000 0.413 278 P HA -0.120 nan 4.420 nan 0.000 0.213 278 P C 1.613 178.775 177.300 -0.231 0.000 1.170 278 P CA 1.545 64.397 63.100 -0.412 0.000 0.898 278 P CB 0.223 31.612 31.700 -0.517 0.000 0.787 279 I N -0.912 119.514 120.570 -0.239 0.000 2.226 279 I HA -0.250 3.920 4.170 0.001 0.000 0.245 279 I C 2.561 178.423 176.117 -0.424 0.000 1.100 279 I CA 1.696 62.835 61.300 -0.269 0.000 1.374 279 I CB -0.841 37.026 38.000 -0.223 0.000 1.057 279 I HN 0.046 nan 8.210 nan 0.000 0.413 280 S N 1.166 116.578 115.700 -0.479 0.000 2.365 280 S HA -0.266 4.205 4.470 0.001 0.000 0.225 280 S C 1.696 176.127 174.600 -0.282 0.000 1.039 280 S CA 2.362 60.216 58.200 -0.576 0.000 1.033 280 S CB -0.587 62.563 63.200 -0.084 0.000 0.887 280 S HN 0.502 nan 8.310 nan 0.000 0.447 281 N N -0.124 118.510 118.700 -0.111 0.000 2.120 281 N HA -0.088 4.653 4.740 0.001 0.000 0.188 281 N C 1.723 177.191 175.510 -0.070 0.000 1.024 281 N CA 1.463 54.479 53.050 -0.056 0.000 0.852 281 N CB -0.205 38.345 38.487 0.106 0.000 1.003 281 N HN 0.222 nan 8.380 nan 0.000 0.424 282 V N 1.525 121.399 119.914 -0.065 0.000 2.358 282 V HA -0.165 3.956 4.120 0.001 0.000 0.246 282 V C 2.122 178.167 176.094 -0.082 0.000 1.047 282 V CA 1.367 63.624 62.300 -0.071 0.000 1.035 282 V CB -0.470 31.299 31.823 -0.090 0.000 0.658 282 V HN 0.319 nan 8.190 nan 0.000 0.452 283 L N -0.945 120.198 121.223 -0.133 0.000 2.217 283 L HA -0.097 4.244 4.340 0.001 0.000 0.211 283 L C 1.998 178.944 176.870 0.127 0.000 1.107 283 L CA 0.925 55.729 54.840 -0.060 0.000 0.783 283 L CB -0.297 41.680 42.059 -0.138 0.000 0.919 283 L HN 0.318 nan 8.230 nan 0.000 0.442 284 L N -0.487 120.800 121.223 0.107 0.000 2.591 284 L HA 0.055 4.395 4.340 0.001 0.000 0.228 284 L C 0.931 177.843 176.870 0.070 0.000 1.133 284 L CA 0.550 55.494 54.840 0.173 0.000 0.880 284 L CB -0.442 41.623 42.059 0.011 0.000 1.033 284 L HN 0.116 nan 8.230 nan 0.000 0.450 285 K N -0.540 119.870 120.400 0.017 0.000 3.117 285 K HA -0.233 4.087 4.320 0.001 0.000 0.269 285 K C 0.382 176.960 176.600 -0.036 0.000 1.098 285 K CA 0.533 56.814 56.287 -0.009 0.000 0.785 285 K CB -1.665 30.842 32.500 0.010 0.000 1.242 285 K HN 0.364 nan 8.250 nan 0.000 0.491 286 N N -0.149 118.511 118.700 -0.067 0.000 2.392 286 N HA 0.050 4.790 4.740 0.001 0.000 0.177 286 N C 0.396 175.828 175.510 -0.131 0.000 1.066 286 N CA 0.779 53.769 53.050 -0.101 0.000 0.895 286 N CB 0.588 38.990 38.487 -0.142 0.000 0.988 286 N HN 0.433 nan 8.380 nan 0.000 0.457 287 A N 0.349 123.095 122.820 -0.123 0.000 2.365 287 A HA 0.420 4.740 4.320 0.001 0.000 0.318 287 A C 0.816 178.356 177.584 -0.073 0.000 1.091 287 A CA -0.619 51.333 52.037 -0.141 0.000 0.763 287 A CB 1.691 20.575 19.000 -0.194 0.000 1.248 287 A HN -0.072 nan 8.150 nan 0.000 0.442 288 K N 0.605 120.968 120.400 -0.061 0.000 2.097 288 K HA -0.012 4.309 4.320 0.001 0.000 0.205 288 K C 0.700 177.283 176.600 -0.029 0.000 1.050 288 K CA 1.692 57.958 56.287 -0.036 0.000 0.938 288 K CB -0.150 32.334 32.500 -0.027 0.000 0.718 288 K HN 0.872 nan 8.250 nan 0.000 0.442 292 T N -1.537 113.054 114.554 0.061 0.000 3.266 292 T HA 0.152 4.502 4.350 0.001 0.000 0.278 292 T C 0.263 174.990 174.700 0.045 0.000 1.010 292 T CA -0.404 61.722 62.100 0.044 0.000 0.909 292 T CB -0.076 68.799 68.868 0.012 0.000 1.122 292 T HN 0.045 nan 8.240 nan 0.000 0.536 293 H N 2.792 121.863 119.070 0.002 0.000 2.886 293 H HA 0.177 4.733 4.556 0.001 0.000 0.329 293 H C -1.859 173.486 175.328 0.028 0.000 1.044 293 H CA -1.393 54.653 56.048 -0.003 0.000 1.456 293 H CB 1.780 31.530 29.762 -0.021 0.000 1.464 293 H HN 0.037 nan 8.280 nan 0.000 0.573 294 P HA -0.105 nan 4.420 nan 0.000 0.225 294 P C 1.814 179.224 177.300 0.185 0.000 1.148 294 P CA 0.582 63.694 63.100 0.020 0.000 0.779 294 P CB 0.098 31.742 31.700 -0.093 0.000 0.780 295 I N -0.343 120.467 120.570 0.399 0.000 2.248 295 I HA -0.317 3.853 4.170 0.001 0.000 0.248 295 I C 2.428 178.786 176.117 0.401 0.000 1.107 295 I CA 1.484 62.978 61.300 0.323 0.000 1.373 295 I CB 0.043 38.134 38.000 0.151 0.000 1.055 295 I HN -0.174 nan 8.210 nan 0.000 0.418 296 R N 1.357 122.088 120.500 0.385 0.000 2.073 296 R HA -0.261 4.080 4.340 0.001 0.000 0.234 296 R C 2.280 178.699 176.300 0.199 0.000 1.134 296 R CA 2.478 58.746 56.100 0.281 0.000 0.952 296 R CB -0.952 29.425 30.300 0.129 0.000 0.850 296 R HN 0.694 nan 8.270 nan 0.000 0.433 297 Q N -0.208 119.678 119.800 0.144 0.000 2.079 297 Q HA -0.096 4.244 4.340 0.001 0.000 0.200 297 Q C 2.060 178.120 176.000 0.101 0.000 0.974 297 Q CA 1.693 57.550 55.803 0.090 0.000 0.840 297 Q CB -0.403 28.366 28.738 0.052 0.000 0.898 297 Q HN 0.433 nan 8.270 nan 0.000 0.430 298 L N -0.260 121.042 121.223 0.133 0.000 2.012 298 L HA -0.186 4.154 4.340 0.001 0.000 0.210 298 L C 2.604 179.573 176.870 0.165 0.000 1.073 298 L CA 1.668 56.578 54.840 0.117 0.000 0.748 298 L CB -0.676 41.452 42.059 0.116 0.000 0.891 298 L HN 0.297 nan 8.230 nan 0.000 0.431 299 Y N 1.136 121.524 120.300 0.147 0.000 2.128 299 Y HA -0.302 4.249 4.550 0.000 0.000 0.284 299 Y C 2.310 178.285 175.900 0.125 0.000 1.154 299 Y CA 1.855 60.076 58.100 0.201 0.000 1.149 299 Y CB -0.277 38.392 38.460 0.347 0.000 0.976 299 Y HN 0.234 nan 8.280 nan 0.000 0.505 300 D N -0.183 120.261 120.400 0.073 0.000 2.219 300 D HA -0.093 4.547 4.640 0.001 0.000 0.205 300 D C 2.067 178.328 176.300 -0.064 0.000 0.970 300 D CA 1.244 55.216 54.000 -0.048 0.000 0.851 300 D CB -0.457 40.346 40.800 0.005 0.000 0.943 300 D HN 0.457 nan 8.370 nan 0.000 0.488 301 A N -0.232 122.571 122.820 -0.029 0.000 2.206 301 A HA 0.337 4.657 4.320 0.001 0.000 0.211 301 A C 1.788 179.331 177.584 -0.068 0.000 1.158 301 A CA 1.252 53.265 52.037 -0.039 0.000 0.761 301 A CB -0.199 18.789 19.000 -0.019 0.000 0.801 301 A HN 0.267 nan 8.150 nan 0.000 0.473 302 G N -1.802 106.937 108.800 -0.101 0.000 2.141 302 G HA2 -0.164 3.796 3.960 0.001 0.000 0.231 302 G HA3 -0.164 3.796 3.960 0.001 0.000 0.231 302 G C 0.091 174.893 174.900 -0.164 0.000 0.984 302 G CA 0.017 45.041 45.100 -0.127 0.000 0.660 302 G HN 0.730 nan 8.290 nan 0.000 0.525 303 V N 0.979 120.812 119.914 -0.134 0.000 2.649 303 V HA 0.318 4.439 4.120 0.001 0.000 0.292 303 V C 1.004 176.925 176.094 -0.289 0.000 1.055 303 V CA -0.254 61.942 62.300 -0.173 0.000 1.023 303 V CB 1.459 33.232 31.823 -0.084 0.000 0.992 303 V HN 0.308 nan 8.190 nan 0.000 0.480 304 K N 3.587 123.694 120.400 -0.488 0.000 2.339 304 K HA 0.485 4.805 4.320 0.001 0.000 0.286 304 K C -0.511 175.953 176.600 -0.227 0.000 1.050 304 K CA -0.137 55.683 56.287 -0.779 0.000 0.956 304 K CB 1.090 33.045 32.500 -0.908 0.000 0.990 304 K HN 0.630 nan 8.250 nan 0.000 0.475 305 V N -0.716 119.251 119.914 0.087 0.000 3.007 305 V HA 0.703 4.824 4.120 0.001 0.000 0.311 305 V C -0.513 175.722 176.094 0.235 0.000 1.120 305 V CA -0.911 61.482 62.300 0.156 0.000 0.980 305 V CB 1.854 33.784 31.823 0.178 0.000 1.033 305 V HN 0.810 nan 8.190 nan 0.000 0.429 306 S N 1.556 117.294 115.700 0.064 0.000 2.632 306 S HA 0.875 5.346 4.470 0.001 0.000 0.289 306 S C -0.777 173.744 174.600 -0.131 0.000 1.115 306 S CA -0.780 57.425 58.200 0.009 0.000 0.889 306 S CB 1.821 65.031 63.200 0.017 0.000 1.116 306 S HN 1.256 nan 8.310 nan 0.000 0.486 307 V N 2.766 122.555 119.914 -0.208 0.000 2.439 307 V HA 0.549 4.669 4.120 0.001 0.000 0.282 307 V C -0.210 175.744 176.094 -0.233 0.000 1.039 307 V CA -0.563 61.518 62.300 -0.365 0.000 0.913 307 V CB 0.760 32.111 31.823 -0.787 0.000 0.983 307 V HN 0.926 nan 8.190 nan 0.000 0.460 308 N N 1.872 120.439 118.700 -0.223 0.000 2.329 308 N HA 0.253 4.994 4.740 0.001 0.000 0.282 308 N C 0.576 176.030 175.510 -0.092 0.000 1.198 308 N CA -0.190 52.785 53.050 -0.124 0.000 0.790 308 N CB 2.342 40.761 38.487 -0.113 0.000 1.579 308 N HN 0.632 nan 8.380 nan 0.000 0.475 309 S N -0.292 115.410 115.700 0.002 0.000 2.458 309 S HA -0.021 4.450 4.470 0.001 0.000 0.223 309 S C 0.737 175.448 174.600 0.184 0.000 1.019 309 S CA 1.137 59.382 58.200 0.075 0.000 0.937 309 S CB 0.180 63.439 63.200 0.099 0.000 0.788 309 S HN 0.721 nan 8.310 nan 0.000 0.511 310 D N 1.975 122.499 120.400 0.207 0.000 4.195 310 D HA -0.197 4.444 4.640 0.001 0.000 0.198 310 D C -1.246 175.267 176.300 0.356 0.000 1.063 310 D CA 2.346 56.558 54.000 0.353 0.000 2.321 310 D CB -1.607 39.386 40.800 0.321 0.000 1.163 310 D HN 0.605 nan 8.370 nan 0.000 0.415 311 D N -0.204 120.324 120.400 0.215 0.000 2.586 311 D HA 0.322 4.963 4.640 0.001 0.000 0.254 311 D C -2.176 173.993 176.300 -0.219 0.000 1.248 311 D CA -0.905 53.034 54.000 -0.102 0.000 0.843 311 D CB 1.742 42.309 40.800 -0.388 0.000 1.332 311 D HN 0.095 nan 8.370 nan 0.000 0.523 312 P HA -0.126 nan 4.420 nan 0.000 0.217 312 P C 1.111 178.253 177.300 -0.264 0.000 1.148 312 P CA 0.966 64.038 63.100 -0.047 0.000 0.834 312 P CB 0.283 31.992 31.700 0.015 0.000 0.783 316 L N 1.827 123.146 121.223 0.160 0.000 3.678 316 L HA -0.227 4.114 4.340 0.001 0.000 0.425 316 L C 0.256 177.218 176.870 0.153 0.000 1.240 316 L CA 1.109 56.029 54.840 0.135 0.000 0.876 316 L CB -2.191 39.953 42.059 0.141 0.000 1.766 316 L HN 0.523 nan 8.230 nan 0.000 0.917 317 T N -3.201 111.456 114.554 0.171 0.000 2.858 317 T HA 0.764 5.115 4.350 0.001 0.000 0.285 317 T C -0.293 174.494 174.700 0.145 0.000 1.052 317 T CA -0.268 61.932 62.100 0.167 0.000 1.009 317 T CB 2.709 71.694 68.868 0.194 0.000 1.241 317 T HN 0.337 nan 8.240 nan 0.000 0.542 318 N N -1.076 117.710 118.700 0.144 0.000 2.697 318 N HA 0.446 5.187 4.740 0.001 0.000 0.272 318 N C 0.480 176.054 175.510 0.108 0.000 1.381 318 N CA -1.043 52.081 53.050 0.123 0.000 0.797 318 N CB 0.528 39.086 38.487 0.118 0.000 1.523 318 N HN 0.470 nan 8.380 nan 0.000 0.518 319 I N 0.223 120.840 120.570 0.079 0.000 2.264 319 I HA -0.188 3.983 4.170 0.001 0.000 0.248 319 I C 0.999 177.164 176.117 0.080 0.000 1.111 319 I CA 1.551 62.890 61.300 0.065 0.000 1.382 319 I CB -0.707 37.323 38.000 0.049 0.000 1.060 319 I HN 0.552 nan 8.210 nan 0.000 0.418 320 N N 0.793 119.521 118.700 0.046 0.000 2.309 320 N HA -0.157 4.584 4.740 0.001 0.000 0.182 320 N C 1.403 176.841 175.510 -0.121 0.000 1.018 320 N CA 1.350 54.368 53.050 -0.052 0.000 0.876 320 N CB -0.456 38.058 38.487 0.044 0.000 0.972 320 N HN 0.473 nan 8.380 nan 0.000 0.434 321 D N 1.287 121.753 120.400 0.109 0.000 2.117 321 D HA -0.122 4.518 4.640 0.001 0.000 0.197 321 D C 1.208 177.474 176.300 -0.056 0.000 0.987 321 D CA 0.881 54.965 54.000 0.141 0.000 0.829 321 D CB -0.199 40.717 40.800 0.194 0.000 0.961 321 D HN 0.333 nan 8.370 nan 0.000 0.460 322 D N -0.124 120.206 120.400 -0.117 0.000 2.117 322 D HA -0.156 4.485 4.640 0.001 0.000 0.197 322 D C 2.064 178.085 176.300 -0.464 0.000 0.987 322 D CA 0.778 54.621 54.000 -0.262 0.000 0.829 322 D CB -0.193 40.437 40.800 -0.283 0.000 0.961 322 D HN 0.329 nan 8.370 nan 0.000 0.460 323 Y N 1.227 121.131 120.300 -0.661 0.000 2.181 323 Y HA -0.203 4.348 4.550 0.001 0.000 0.288 323 Y C 2.543 177.767 175.900 -1.126 0.000 1.146 323 Y CA 1.287 58.700 58.100 -1.145 0.000 1.164 323 Y CB -0.176 37.357 38.460 -1.546 0.000 0.982 323 Y HN -0.079 nan 8.280 nan 0.000 0.515 324 E N 0.663 120.362 120.200 -0.834 0.000 2.058 324 E HA -0.211 4.139 4.350 0.001 0.000 0.194 324 E C 1.881 178.511 176.600 0.050 0.000 0.997 324 E CA 1.812 58.038 56.400 -0.290 0.000 0.801 324 E CB -0.189 29.513 29.700 0.002 0.000 0.746 324 E HN 0.304 nan 8.360 nan 0.000 0.450 325 E N 0.163 120.367 120.200 0.006 0.000 2.077 325 E HA -0.144 4.207 4.350 0.001 0.000 0.193 325 E C 2.323 179.005 176.600 0.137 0.000 0.989 325 E CA 1.011 57.490 56.400 0.132 0.000 0.800 325 E CB -0.275 29.407 29.700 -0.030 0.000 0.746 325 E HN 0.397 nan 8.360 nan 0.000 0.452 326 L N -0.166 121.050 121.223 -0.012 0.000 2.093 326 L HA -0.172 4.169 4.340 0.001 0.000 0.208 326 L C 2.560 179.616 176.870 0.310 0.000 1.085 326 L CA 1.026 55.911 54.840 0.075 0.000 0.755 326 L CB -0.511 41.434 42.059 -0.189 0.000 0.904 326 L HN 0.125 nan 8.230 nan 0.000 0.435 327 Y N 0.867 121.284 120.300 0.195 0.000 2.089 327 Y HA -0.268 4.283 4.550 0.001 0.000 0.282 327 Y C 2.663 178.677 175.900 0.190 0.000 1.139 327 Y CA 2.266 60.515 58.100 0.248 0.000 1.123 327 Y CB -0.575 38.095 38.460 0.350 0.000 0.980 327 Y HN -0.017 nan 8.280 nan 0.000 0.493 328 T N -0.001 114.616 114.554 0.104 0.000 2.737 328 T HA -0.158 4.192 4.350 0.001 0.000 0.265 328 T C 1.584 176.159 174.700 -0.209 0.000 1.038 328 T CA 1.870 63.903 62.100 -0.111 0.000 1.144 328 T CB -0.371 68.513 68.868 0.026 0.000 0.866 328 T HN 0.534 nan 8.240 nan 0.000 0.434 329 H N -0.305 118.766 119.070 0.001 0.000 2.497 329 H HA 0.291 4.847 4.556 0.001 0.000 0.282 329 H C 1.390 176.718 175.328 -0.000 0.000 1.003 329 H CA 0.764 56.814 56.048 0.004 0.000 1.307 329 H CB 0.406 30.184 29.762 0.026 0.000 1.437 329 H HN 0.265 nan 8.280 nan 0.000 0.544 330 L N 0.427 121.732 121.223 0.138 0.000 3.184 330 L HA 0.114 4.455 4.340 0.001 0.000 0.283 330 L C -0.098 176.729 176.870 -0.071 0.000 1.218 330 L CA -0.149 54.747 54.840 0.093 0.000 1.028 330 L CB 0.436 42.656 42.059 0.269 0.000 1.400 330 L HN 0.045 nan 8.230 nan 0.000 0.591 331 N N -0.171 118.464 118.700 -0.108 0.000 2.725 331 N HA -0.221 4.519 4.740 0.001 0.000 0.249 331 N C -0.383 174.996 175.510 -0.217 0.000 1.103 331 N CA 0.849 53.782 53.050 -0.195 0.000 0.707 331 N CB -1.697 36.676 38.487 -0.190 0.000 1.043 331 N HN 0.154 nan 8.380 nan 0.000 0.553 332 F N 0.474 120.323 119.950 -0.169 0.000 2.484 332 F HA 0.204 4.732 4.527 0.000 0.000 0.360 332 F C 1.839 177.415 175.800 -0.373 0.000 1.101 332 F CA 0.143 57.920 58.000 -0.371 0.000 1.251 332 F CB 0.650 39.313 39.000 -0.561 0.000 1.132 332 F HN 0.018 nan 8.300 nan 0.000 0.570 333 T N 0.668 115.057 114.554 -0.274 0.000 2.923 333 T HA 0.405 4.755 4.350 0.001 0.000 0.281 333 T C 1.167 175.725 174.700 -0.237 0.000 0.995 333 T CA -0.854 61.175 62.100 -0.118 0.000 0.985 333 T CB 0.939 69.786 68.868 -0.035 0.000 1.114 333 T HN 0.552 nan 8.240 nan 0.000 0.548 334 L N 0.060 121.340 121.223 0.094 0.000 2.083 334 L HA -0.079 4.262 4.340 0.001 0.000 0.209 334 L C 2.805 179.752 176.870 0.129 0.000 1.083 334 L CA 1.477 56.458 54.840 0.235 0.000 0.752 334 L CB -0.621 41.567 42.059 0.215 0.000 0.899 334 L HN 0.723 nan 8.230 nan 0.000 0.433 335 E N -0.024 120.204 120.200 0.048 0.000 2.106 335 E HA -0.189 4.162 4.350 0.001 0.000 0.192 335 E C 1.823 178.423 176.600 0.000 0.000 0.984 335 E CA 1.088 57.508 56.400 0.034 0.000 0.806 335 E CB -0.147 29.570 29.700 0.028 0.000 0.750 335 E HN 0.389 nan 8.360 nan 0.000 0.458 336 D N -0.094 120.260 120.400 -0.077 0.000 2.097 336 D HA -0.114 4.527 4.640 0.001 0.000 0.195 336 D C 0.537 176.770 176.300 -0.112 0.000 0.989 336 D CA 0.754 54.675 54.000 -0.132 0.000 0.827 336 D CB -0.276 40.355 40.800 -0.282 0.000 0.966 336 D HN 0.045 nan 8.370 nan 0.000 0.456 342 E N 0.314 120.279 120.200 -0.393 0.000 2.107 342 E HA -0.080 4.271 4.350 0.001 0.000 0.191 342 E C 1.183 177.662 176.600 -0.200 0.000 0.982 342 E CA 1.126 57.177 56.400 -0.581 0.000 0.809 342 E CB 0.082 29.507 29.700 -0.459 0.000 0.756 342 E HN 0.247 nan 8.360 nan 0.000 0.459 343 W N 0.645 121.865 121.300 -0.134 0.000 2.333 343 W HA -0.113 4.549 4.660 0.002 0.000 0.316 343 W C 2.470 178.918 176.519 -0.118 0.000 1.215 343 W CA 1.128 58.418 57.345 -0.091 0.000 1.278 343 W CB -1.335 28.106 29.460 -0.032 0.000 1.154 343 W HN 0.211 nan 8.180 nan 0.000 0.486 344 A N 0.234 123.129 122.820 0.124 0.000 1.892 344 A HA -0.229 4.092 4.320 0.001 0.000 0.218 344 A C 2.061 179.604 177.584 -0.068 0.000 1.188 344 A CA 2.162 54.199 52.037 -0.000 0.000 0.631 344 A CB -1.145 17.846 19.000 -0.014 0.000 0.822 344 A HN 0.234 nan 8.150 nan 0.000 0.447 345 L N -0.001 121.149 121.223 -0.122 0.000 1.994 345 L HA -0.175 4.165 4.340 0.001 0.000 0.208 345 L C 2.205 179.024 176.870 -0.084 0.000 1.071 345 L CA 2.633 57.388 54.840 -0.141 0.000 0.745 345 L CB -0.838 41.045 42.059 -0.292 0.000 0.892 345 L HN 0.546 nan 8.230 nan 0.000 0.431 346 E N -0.677 119.489 120.200 -0.057 0.000 2.085 346 E HA -0.209 4.141 4.350 0.001 0.000 0.194 346 E C 1.611 178.207 176.600 -0.006 0.000 0.994 346 E CA 1.224 57.619 56.400 -0.009 0.000 0.801 346 E CB -0.028 29.698 29.700 0.043 0.000 0.743 346 E HN 0.316 nan 8.360 nan 0.000 0.453 347 K N 0.696 121.080 120.400 -0.028 0.000 2.404 347 K HA 0.118 4.439 4.320 0.001 0.000 0.194 347 K C 0.646 177.140 176.600 -0.176 0.000 1.023 347 K CA 0.004 56.252 56.287 -0.064 0.000 1.094 347 K CB 0.521 32.972 32.500 -0.081 0.000 0.841 347 K HN -0.053 nan 8.250 nan 0.000 0.523 348 S N 0.791 116.400 115.700 -0.152 0.000 2.568 348 S HA 0.158 4.628 4.470 0.001 0.000 0.282 348 S C 0.099 174.664 174.600 -0.059 0.000 1.338 348 S CA -0.395 57.681 58.200 -0.206 0.000 1.045 348 S CB 0.174 63.318 63.200 -0.093 0.000 0.873 348 S HN -0.013 nan 8.310 nan 0.000 0.516 352 S N 3.099 118.816 115.700 0.028 0.000 2.399 352 S HA -0.181 4.289 4.470 0.001 0.000 0.231 352 S C 1.476 176.077 174.600 0.002 0.000 1.022 352 S CA 1.317 59.528 58.200 0.018 0.000 0.983 352 S CB -0.575 62.638 63.200 0.022 0.000 0.803 352 S HN 0.668 nan 8.310 nan 0.000 0.480 353 N N 1.938 120.638 118.700 -0.000 0.000 2.331 353 N HA -0.047 4.694 4.740 0.001 0.000 0.180 353 N C 1.873 177.363 175.510 -0.032 0.000 1.019 353 N CA 1.278 54.321 53.050 -0.010 0.000 0.881 353 N CB -0.474 38.009 38.487 -0.005 0.000 0.972 353 N HN 0.462 nan 8.380 nan 0.000 0.435 354 I N 1.430 121.974 120.570 -0.043 0.000 2.252 354 I HA -0.180 3.991 4.170 0.001 0.000 0.245 354 I C 2.343 178.381 176.117 -0.132 0.000 1.102 354 I CA 1.088 62.320 61.300 -0.113 0.000 1.385 354 I CB -0.151 37.787 38.000 -0.103 0.000 1.064 354 I HN 0.067 nan 8.210 nan 0.000 0.414 355 K N 0.620 120.981 120.400 -0.065 0.000 2.097 355 K HA -0.185 4.135 4.320 0.001 0.000 0.206 355 K C 1.632 178.220 176.600 -0.020 0.000 1.049 355 K CA 1.512 57.776 56.287 -0.040 0.000 0.933 355 K CB -0.255 32.235 32.500 -0.016 0.000 0.717 355 K HN 0.274 nan 8.250 nan 0.000 0.442 356 D N 0.929 121.319 120.400 -0.017 0.000 2.144 356 D HA -0.132 4.508 4.640 0.001 0.000 0.199 356 D C 1.764 178.061 176.300 -0.005 0.000 0.984 356 D CA 1.146 55.145 54.000 -0.003 0.000 0.834 356 D CB -0.016 40.782 40.800 -0.003 0.000 0.955 356 D HN 0.109 nan 8.370 nan 0.000 0.465 357 K N 0.133 120.514 120.400 -0.032 0.000 2.026 357 K HA -0.057 4.263 4.320 0.001 0.000 0.208 357 K C 2.143 178.725 176.600 -0.029 0.000 1.048 357 K CA 0.775 57.037 56.287 -0.041 0.000 0.929 357 K CB -0.068 32.390 32.500 -0.070 0.000 0.713 357 K HN 0.093 nan 8.250 nan 0.000 0.439 358 I N 0.732 121.297 120.570 -0.009 0.000 2.315 358 I HA -0.256 3.914 4.170 0.001 0.000 0.248 358 I C 2.456 178.719 176.117 0.244 0.000 1.117 358 I CA 1.018 62.394 61.300 0.127 0.000 1.404 358 I CB -0.189 37.898 38.000 0.145 0.000 1.071 358 I HN 0.170 nan 8.210 nan 0.000 0.419 359 K N 1.116 121.632 120.400 0.193 0.000 2.026 359 K HA -0.209 4.112 4.320 0.001 0.000 0.208 359 K C 1.883 178.590 176.600 0.178 0.000 1.048 359 K CA 1.727 58.170 56.287 0.260 0.000 0.929 359 K CB -0.047 32.519 32.500 0.110 0.000 0.713 359 K HN 0.251 nan 8.250 nan 0.000 0.439 360 N N 1.052 119.788 118.700 0.060 0.000 2.223 360 N HA -0.156 4.584 4.740 0.001 0.000 0.185 360 N C 1.605 177.069 175.510 -0.077 0.000 1.016 360 N CA 0.721 53.772 53.050 0.002 0.000 0.863 360 N CB -0.214 38.263 38.487 -0.016 0.000 0.983 360 N HN 0.143 nan 8.380 nan 0.000 0.429 361 L N -0.764 120.352 121.223 -0.178 0.000 2.179 361 L HA 0.003 4.344 4.340 0.001 0.000 0.208 361 L C 0.839 177.323 176.870 -0.644 0.000 1.096 361 L CA 1.603 56.161 54.840 -0.471 0.000 0.779 361 L CB -0.179 41.450 42.059 -0.716 0.000 0.922 361 L HN 0.105 nan 8.230 nan 0.000 0.443 362 Y N -3.494 116.722 120.300 -0.140 0.000 2.512 362 Y HA 0.309 4.861 4.550 0.002 0.000 0.268 362 Y C 0.419 175.956 175.900 -0.605 0.000 1.102 362 Y CA -0.910 56.931 58.100 -0.431 0.000 1.261 362 Y CB 0.110 38.150 38.460 -0.701 0.000 1.250 362 Y HN -0.126 nan 8.280 nan 0.000 0.506 363 F N 0.000 120.004 119.950 0.091 0.000 2.286 363 F HA 0.000 4.528 4.527 0.002 0.000 0.279 363 F CA 0.000 58.032 58.000 0.053 0.000 1.383 363 F CB 0.000 39.025 39.000 0.042 0.000 1.145 363 F HN 0.000 nan 8.300 nan 0.000 0.574