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 1nc5_1_A DATA FIRST_RESID 11 DATA SEQUENCE KSPLTYAEAL ANTIMNTYTV EELPPANRWH YHQGVFLCGV LRLWEATGEK DATA SEQUENCE RYFEYAKAYA DLLIDDNGNL LFRRDELDAI QAGLILFPLY EQTKDERYVK DATA SEQUENCE AAKRLRSLYG TLNRTSEGGF WHKDGYPYQM WLDGLYMGGP FALKYANLKQ DATA SEQUENCE ETELFDQVVL QESLMRKHTK DAKTGLFYHA WDEAKKMPWA NEETGCSPEF DATA SEQUENCE WARSIGWYVM SLADMIEELP KKHPNRHVWK NTLQDMIKSI CRYQDKETGL DATA SEQUENCE WYQIVDKGDR SDNWLESSGS CLYMYAIAKG INKGYLDRAY ETTLLKAYQG DATA SEQUENCE LIQHKTETSE DGAFLVKDIC VGTSAGFYDY YVSRERSTND LHGAGAFILA DATA SEQUENCE MTELEPLFRS AGK 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.484 176.600 -0.193 0.000 0.988 11 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 11 K CB 0.000 32.582 32.500 0.137 0.000 1.064 12 S N 0.918 116.430 115.700 -0.314 0.000 2.564 12 S HA 0.307 4.786 4.470 0.015 0.000 0.278 12 S C -1.840 172.521 174.600 -0.399 0.000 1.333 12 S CA -0.777 57.085 58.200 -0.563 0.000 1.048 12 S CB 1.270 64.361 63.200 -0.181 0.000 0.900 12 S HN -0.032 nan 8.310 nan 0.000 0.505 13 P HA -0.149 nan 4.420 nan 0.000 0.216 13 P C 1.440 178.683 177.300 -0.096 0.000 1.157 13 P CA 1.240 64.205 63.100 -0.226 0.000 0.880 13 P CB -0.037 31.407 31.700 -0.427 0.000 0.791 14 L N -1.729 119.417 121.223 -0.129 0.000 2.191 14 L HA -0.157 4.192 4.340 0.015 0.000 0.212 14 L C 2.245 179.065 176.870 -0.084 0.000 1.103 14 L CA 1.551 56.343 54.840 -0.080 0.000 0.769 14 L CB -1.350 40.670 42.059 -0.064 0.000 0.908 14 L HN 0.080 nan 8.230 nan 0.000 0.438 15 T N -1.152 113.301 114.554 -0.168 0.000 2.708 15 T HA -0.205 4.154 4.350 0.015 0.000 0.266 15 T C 1.693 176.231 174.700 -0.270 0.000 1.037 15 T CA 1.498 63.448 62.100 -0.250 0.000 1.146 15 T CB -0.288 68.336 68.868 -0.407 0.000 0.865 15 T HN 0.216 nan 8.240 nan 0.000 0.435 16 Y N 1.383 121.610 120.300 -0.123 0.000 2.242 16 Y HA 0.125 4.685 4.550 0.016 0.000 0.291 16 Y C 2.667 178.552 175.900 -0.026 0.000 1.137 16 Y CA 0.184 58.161 58.100 -0.204 0.000 1.181 16 Y CB -1.028 37.492 38.460 0.099 0.000 0.989 16 Y HN 0.189 nan 8.280 nan 0.000 0.527 17 A N 0.245 123.204 122.820 0.231 0.000 1.883 17 A HA -0.223 4.107 4.320 0.015 0.000 0.217 17 A C 2.122 179.745 177.584 0.065 0.000 1.186 17 A CA 1.954 54.109 52.037 0.197 0.000 0.624 17 A CB -0.621 18.412 19.000 0.056 0.000 0.822 17 A HN 0.508 nan 8.150 nan 0.000 0.444 18 E N -0.412 119.791 120.200 0.004 0.000 2.106 18 E HA -0.083 4.276 4.350 0.015 0.000 0.192 18 E C 2.354 178.989 176.600 0.059 0.000 0.984 18 E CA 0.799 57.226 56.400 0.045 0.000 0.806 18 E CB -0.273 29.481 29.700 0.091 0.000 0.750 18 E HN 0.621 nan 8.360 nan 0.000 0.458 19 A N 1.405 124.195 122.820 -0.050 0.000 1.877 19 A HA -0.186 4.143 4.320 0.015 0.000 0.216 19 A C 2.176 179.784 177.584 0.039 0.000 1.186 19 A CA 1.161 53.143 52.037 -0.091 0.000 0.620 19 A CB -0.581 18.180 19.000 -0.398 0.000 0.822 19 A HN 0.223 nan 8.150 nan 0.000 0.443 20 L N -0.326 120.936 121.223 0.065 0.000 2.056 20 L HA -0.014 4.336 4.340 0.015 0.000 0.207 20 L C 2.688 179.687 176.870 0.214 0.000 1.078 20 L CA 2.134 57.110 54.840 0.227 0.000 0.749 20 L CB -0.878 41.294 42.059 0.189 0.000 0.901 20 L HN 0.356 nan 8.230 nan 0.000 0.433 21 A N -0.248 122.693 122.820 0.202 0.000 1.883 21 A HA -0.241 4.088 4.320 0.015 0.000 0.217 21 A C 2.103 179.824 177.584 0.229 0.000 1.186 21 A CA 1.999 54.182 52.037 0.242 0.000 0.624 21 A CB -0.854 18.176 19.000 0.050 0.000 0.822 21 A HN 0.621 nan 8.150 nan 0.000 0.444 22 N N -0.418 118.397 118.700 0.191 0.000 2.166 22 N HA -0.104 4.645 4.740 0.015 0.000 0.186 22 N C 1.739 177.291 175.510 0.070 0.000 1.019 22 N CA 1.814 54.939 53.050 0.125 0.000 0.856 22 N CB -0.737 37.816 38.487 0.111 0.000 0.993 22 N HN 0.506 nan 8.380 nan 0.000 0.426 23 T N 2.343 116.949 114.554 0.086 0.000 2.708 23 T HA -0.021 4.339 4.350 0.015 0.000 0.266 23 T C 1.985 176.680 174.700 -0.009 0.000 1.037 23 T CA 0.589 62.717 62.100 0.045 0.000 1.146 23 T CB 0.001 68.918 68.868 0.081 0.000 0.865 23 T HN 0.097 nan 8.240 nan 0.000 0.435 24 I N 1.200 121.780 120.570 0.018 0.000 2.179 24 I HA -0.095 4.084 4.170 0.015 0.000 0.242 24 I C 2.385 178.490 176.117 -0.021 0.000 1.088 24 I CA 1.521 62.794 61.300 -0.045 0.000 1.357 24 I CB -1.078 36.817 38.000 -0.175 0.000 1.051 24 I HN 0.344 nan 8.210 nan 0.000 0.409 25 M N 0.116 119.687 119.600 -0.048 0.000 2.358 25 M HA -0.201 4.288 4.480 0.015 0.000 0.264 25 M C 1.948 178.221 176.300 -0.045 0.000 1.064 25 M CA 1.280 56.436 55.300 -0.240 0.000 1.093 25 M CB -0.526 31.788 32.600 -0.476 0.000 1.401 25 M HN 0.340 nan 8.290 nan 0.000 0.440 26 N N -0.412 118.268 118.700 -0.034 0.000 2.395 26 N HA -0.063 4.686 4.740 0.015 0.000 0.175 26 N C 1.195 176.665 175.510 -0.067 0.000 1.029 26 N CA 1.139 54.176 53.050 -0.022 0.000 0.897 26 N CB 0.251 38.726 38.487 -0.021 0.000 0.991 26 N HN 0.212 nan 8.380 nan 0.000 0.441 27 T N -0.264 114.191 114.554 -0.165 0.000 2.896 27 T HA 0.007 4.366 4.350 0.015 0.000 0.263 27 T C -0.261 174.172 174.700 -0.445 0.000 1.050 27 T CA 1.148 63.008 62.100 -0.400 0.000 1.140 27 T CB -0.042 68.409 68.868 -0.695 0.000 0.877 27 T HN 0.170 nan 8.240 nan 0.000 0.457 28 Y N 1.162 121.488 120.300 0.043 0.000 2.425 28 Y HA 0.449 5.008 4.550 0.015 0.000 0.344 28 Y C 0.601 176.623 175.900 0.203 0.000 0.969 28 Y CA -1.861 56.294 58.100 0.092 0.000 1.052 28 Y CB 0.972 39.473 38.460 0.069 0.000 1.215 28 Y HN -0.062 nan 8.280 nan 0.000 0.451 29 T N -2.242 112.507 114.554 0.325 0.000 2.816 29 T HA 0.258 4.617 4.350 0.015 0.000 0.282 29 T C 1.325 176.155 174.700 0.216 0.000 0.993 29 T CA -0.211 62.048 62.100 0.266 0.000 0.994 29 T CB 0.986 69.949 68.868 0.158 0.000 1.025 29 T HN 0.644 nan 8.240 nan 0.000 0.529 30 V N -1.280 118.663 119.914 0.048 0.000 2.594 30 V HA -0.058 4.071 4.120 0.015 0.000 0.253 30 V C 2.075 178.224 176.094 0.092 0.000 1.069 30 V CA 1.499 63.783 62.300 -0.028 0.000 1.082 30 V CB -1.362 30.368 31.823 -0.154 0.000 0.680 30 V HN 0.813 nan 8.190 nan 0.000 0.469 31 E N 0.814 121.060 120.200 0.076 0.000 2.274 31 E HA -0.061 4.298 4.350 0.015 0.000 0.194 31 E C 2.097 178.744 176.600 0.079 0.000 0.996 31 E CA 1.287 57.729 56.400 0.069 0.000 0.840 31 E CB -0.178 29.553 29.700 0.052 0.000 0.772 31 E HN 0.819 nan 8.360 nan 0.000 0.491 32 E N -0.274 119.990 120.200 0.107 0.000 2.364 32 E HA 0.058 4.417 4.350 0.015 0.000 0.196 32 E C -0.075 176.491 176.600 -0.056 0.000 0.990 32 E CA -0.341 56.120 56.400 0.103 0.000 0.886 32 E CB 0.272 30.116 29.700 0.241 0.000 0.866 32 E HN 0.055 nan 8.360 nan 0.000 0.493 33 L N 4.471 125.649 121.223 -0.075 0.000 2.771 33 L HA -0.025 4.324 4.340 0.015 0.000 0.278 33 L C -2.200 174.489 176.870 -0.302 0.000 1.175 33 L CA -0.769 53.874 54.840 -0.329 0.000 0.973 33 L CB 0.015 42.005 42.059 -0.114 0.000 1.286 33 L HN -0.109 nan 8.230 nan 0.000 0.481 34 P HA 0.162 nan 4.420 nan 0.000 0.271 34 P C -2.727 174.507 177.300 -0.110 0.000 1.216 34 P CA -1.554 61.400 63.100 -0.244 0.000 0.771 34 P CB 0.295 31.830 31.700 -0.274 0.000 0.864 35 P HA 0.081 nan 4.420 nan 0.000 0.276 35 P C 0.028 177.319 177.300 -0.016 0.000 1.253 35 P CA -0.001 63.069 63.100 -0.049 0.000 0.766 35 P CB 0.258 31.906 31.700 -0.087 0.000 0.845 36 A N 4.235 127.042 122.820 -0.022 0.000 2.580 36 A HA -0.092 4.237 4.320 0.015 0.000 0.244 36 A C 1.129 178.735 177.584 0.037 0.000 1.045 36 A CA 0.651 52.695 52.037 0.012 0.000 0.761 36 A CB -1.341 17.666 19.000 0.013 0.000 0.962 36 A HN 0.744 nan 8.150 nan 0.000 0.512 37 N N -0.374 118.366 118.700 0.066 0.000 2.721 37 N HA -0.165 4.584 4.740 0.015 0.000 0.249 37 N C -0.262 175.284 175.510 0.059 0.000 1.072 37 N CA 1.518 54.599 53.050 0.050 0.000 0.710 37 N CB -0.692 37.807 38.487 0.020 0.000 0.993 37 N HN 0.743 nan 8.380 nan 0.000 0.547 38 R N 0.152 120.719 120.500 0.111 0.000 2.686 38 R HA 0.232 4.581 4.340 0.015 0.000 0.283 38 R C -1.131 175.331 176.300 0.270 0.000 0.978 38 R CA -0.565 55.615 56.100 0.133 0.000 0.897 38 R CB 0.792 31.121 30.300 0.048 0.000 1.192 38 R HN 0.313 nan 8.270 nan 0.000 0.457 39 W N 5.426 126.782 121.300 0.093 0.000 2.387 39 W HA 0.174 4.844 4.660 0.016 0.000 0.310 39 W C -1.170 175.483 176.519 0.223 0.000 1.181 39 W CA 0.383 57.824 57.345 0.159 0.000 1.333 39 W CB 0.339 29.843 29.460 0.073 0.000 1.286 39 W HN 0.621 nan 8.180 nan 0.000 0.455 40 H N 4.343 123.303 119.070 -0.183 0.000 2.990 40 H HA 0.113 4.678 4.556 0.015 0.000 0.336 40 H C 0.317 175.508 175.328 -0.229 0.000 1.306 40 H CA -0.471 55.465 56.048 -0.186 0.000 1.118 40 H CB 0.720 30.363 29.762 -0.200 0.000 1.856 40 H HN 0.368 nan 8.280 nan 0.000 0.538 41 Y N 0.216 120.133 120.300 -0.637 0.000 2.509 41 Y HA -0.007 4.552 4.550 0.015 0.000 0.293 41 Y C 1.384 177.203 175.900 -0.134 0.000 1.133 41 Y CA 1.287 59.148 58.100 -0.398 0.000 1.283 41 Y CB -0.501 37.744 38.460 -0.357 0.000 1.001 41 Y HN 0.524 nan 8.280 nan 0.000 0.555 42 H N 0.906 119.507 119.070 -0.781 0.000 2.290 42 H HA -0.130 4.435 4.556 0.015 0.000 0.298 42 H C 1.912 177.118 175.328 -0.203 0.000 1.087 42 H CA 2.215 58.003 56.048 -0.433 0.000 1.291 42 H CB -0.540 29.022 29.762 -0.332 0.000 1.369 42 H HN 0.450 nan 8.280 nan 0.000 0.492 43 Q N -0.519 119.207 119.800 -0.124 0.000 2.123 43 Q HA 0.012 4.361 4.340 0.015 0.000 0.199 43 Q C 2.614 178.482 176.000 -0.220 0.000 0.966 43 Q CA 1.149 56.798 55.803 -0.258 0.000 0.845 43 Q CB -0.419 27.903 28.738 -0.693 0.000 0.907 43 Q HN 0.547 nan 8.270 nan 0.000 0.439 44 G N 0.289 108.945 108.800 -0.240 0.000 2.476 44 G HA2 -0.288 3.681 3.960 0.015 0.000 0.218 44 G HA3 -0.288 3.681 3.960 0.015 0.000 0.218 44 G C 1.542 176.438 174.900 -0.007 0.000 1.164 44 G CA 1.056 46.043 45.100 -0.189 0.000 0.768 44 G HN 0.323 nan 8.290 nan 0.000 0.560 45 V N -0.001 119.985 119.914 0.120 0.000 2.453 45 V HA 0.014 4.144 4.120 0.015 0.000 0.247 45 V C 2.321 178.524 176.094 0.181 0.000 1.048 45 V CA 1.989 64.425 62.300 0.227 0.000 1.049 45 V CB -0.368 31.697 31.823 0.404 0.000 0.672 45 V HN 0.404 nan 8.190 nan 0.000 0.457 46 F N 0.296 120.267 119.950 0.035 0.000 2.134 46 F HA -0.157 4.379 4.527 0.015 0.000 0.299 46 F C 1.909 177.722 175.800 0.022 0.000 1.097 46 F CA 2.100 60.114 58.000 0.022 0.000 1.264 46 F CB -0.056 38.932 39.000 -0.019 0.000 1.001 46 F HN 0.130 nan 8.300 nan 0.000 0.479 47 L N -0.816 120.328 121.223 -0.131 0.000 2.217 47 L HA -0.213 4.136 4.340 0.015 0.000 0.211 47 L C 2.538 179.335 176.870 -0.121 0.000 1.107 47 L CA 0.588 55.308 54.840 -0.199 0.000 0.783 47 L CB -0.920 41.079 42.059 -0.100 0.000 0.919 47 L HN 0.323 nan 8.230 nan 0.000 0.442 48 C N 0.164 119.441 119.300 -0.039 0.000 2.425 48 C HA -0.084 4.385 4.460 0.015 0.000 0.277 48 C C 2.894 177.881 174.990 -0.005 0.000 1.280 48 C CA 1.013 60.050 59.018 0.032 0.000 1.744 48 C CB -1.327 26.472 27.740 0.099 0.000 1.989 48 C HN 0.695 nan 8.230 nan 0.000 0.491 49 G N 0.022 108.774 108.800 -0.080 0.000 2.402 49 G HA2 -0.138 3.831 3.960 0.015 0.000 0.216 49 G HA3 -0.138 3.831 3.960 0.015 0.000 0.216 49 G C 1.689 176.480 174.900 -0.182 0.000 1.162 49 G CA 1.196 46.231 45.100 -0.109 0.000 0.777 49 G HN 0.381 nan 8.290 nan 0.000 0.539 50 V N 0.882 120.594 119.914 -0.337 0.000 2.343 50 V HA -0.119 4.010 4.120 0.015 0.000 0.247 50 V C 2.889 178.957 176.094 -0.042 0.000 1.051 50 V CA 1.411 63.528 62.300 -0.306 0.000 1.036 50 V CB -0.361 31.248 31.823 -0.356 0.000 0.654 50 V HN 0.329 nan 8.190 nan 0.000 0.451 51 L N -0.710 120.542 121.223 0.048 0.000 2.156 51 L HA -0.116 4.233 4.340 0.015 0.000 0.208 51 L C 2.678 179.738 176.870 0.317 0.000 1.095 51 L CA 1.145 56.143 54.840 0.264 0.000 0.770 51 L CB -0.411 41.777 42.059 0.215 0.000 0.914 51 L HN 0.221 nan 8.230 nan 0.000 0.439 52 R N 0.171 120.759 120.500 0.146 0.000 2.115 52 R HA -0.139 4.210 4.340 0.015 0.000 0.230 52 R C 2.020 178.355 176.300 0.059 0.000 1.111 52 R CA 1.167 57.332 56.100 0.109 0.000 0.976 52 R CB -0.447 29.897 30.300 0.074 0.000 0.870 52 R HN 0.138 nan 8.270 nan 0.000 0.445 53 L N -0.530 120.689 121.223 -0.006 0.000 2.093 53 L HA -0.038 4.312 4.340 0.015 0.000 0.208 53 L C 1.744 178.637 176.870 0.038 0.000 1.085 53 L CA 1.574 56.349 54.840 -0.109 0.000 0.755 53 L CB -0.713 41.101 42.059 -0.408 0.000 0.904 53 L HN 0.381 nan 8.230 nan 0.000 0.435 54 W N 0.840 122.152 121.300 0.020 0.000 2.358 54 W HA -0.180 4.489 4.660 0.015 0.000 0.303 54 W C 2.204 178.800 176.519 0.129 0.000 1.208 54 W CA 1.920 59.387 57.345 0.203 0.000 1.274 54 W CB -0.220 29.415 29.460 0.291 0.000 1.138 54 W HN 0.233 nan 8.180 nan 0.000 0.515 55 E N 0.034 120.146 120.200 -0.147 0.000 2.077 55 E HA -0.197 4.162 4.350 0.015 0.000 0.193 55 E C 2.360 178.808 176.600 -0.254 0.000 0.989 55 E CA 1.548 57.709 56.400 -0.399 0.000 0.800 55 E CB -0.506 29.103 29.700 -0.151 0.000 0.746 55 E HN 0.331 nan 8.360 nan 0.000 0.452 56 A N 0.804 123.557 122.820 -0.112 0.000 1.897 56 A HA -0.137 4.192 4.320 0.015 0.000 0.215 56 A C 2.395 179.946 177.584 -0.056 0.000 1.181 56 A CA 1.938 53.930 52.037 -0.075 0.000 0.620 56 A CB -0.635 18.338 19.000 -0.044 0.000 0.821 56 A HN 0.382 nan 8.150 nan 0.000 0.443 57 T N -5.121 109.429 114.554 -0.007 0.000 3.037 57 T HA 0.389 4.748 4.350 0.015 0.000 0.252 57 T C 1.509 176.230 174.700 0.035 0.000 1.073 57 T CA 1.182 63.314 62.100 0.053 0.000 1.091 57 T CB 0.066 69.044 68.868 0.183 0.000 0.935 57 T HN 1.699 nan 8.240 nan 0.000 0.488 58 G N 1.554 110.327 108.800 -0.045 0.000 2.168 58 G HA2 -0.244 3.726 3.960 0.015 0.000 0.263 58 G HA3 -0.244 3.726 3.960 0.015 0.000 0.263 58 G C -0.226 174.764 174.900 0.149 0.000 0.977 58 G CA 0.174 45.223 45.100 -0.086 0.000 0.659 58 G HN 0.668 nan 8.290 nan 0.000 0.533 59 E N 0.293 120.668 120.200 0.292 0.000 2.129 59 E HA 0.260 4.619 4.350 0.015 0.000 0.283 59 E C 1.293 178.109 176.600 0.361 0.000 1.080 59 E CA -0.301 56.247 56.400 0.248 0.000 0.867 59 E CB 1.052 30.815 29.700 0.104 0.000 1.056 59 E HN 0.345 nan 8.360 nan 0.000 0.404 60 K N 4.201 124.756 120.400 0.258 0.000 2.113 60 K HA -0.244 4.085 4.320 0.015 0.000 0.208 60 K C 1.993 178.662 176.600 0.116 0.000 1.047 60 K CA 1.627 58.045 56.287 0.219 0.000 0.928 60 K CB 0.059 32.644 32.500 0.140 0.000 0.716 60 K HN 0.444 nan 8.250 nan 0.000 0.446 61 R N -0.816 119.672 120.500 -0.020 0.000 2.127 61 R HA -0.190 4.159 4.340 0.015 0.000 0.238 61 R C 1.697 177.992 176.300 -0.008 0.000 1.134 61 R CA 1.649 57.709 56.100 -0.066 0.000 0.975 61 R CB -0.787 29.401 30.300 -0.187 0.000 0.865 61 R HN 0.179 nan 8.270 nan 0.000 0.447 62 Y N 0.377 120.772 120.300 0.158 0.000 2.163 62 Y HA -0.115 4.445 4.550 0.016 0.000 0.288 62 Y C 2.201 178.133 175.900 0.053 0.000 1.136 62 Y CA 0.742 58.923 58.100 0.135 0.000 1.147 62 Y CB -0.910 37.676 38.460 0.210 0.000 0.987 62 Y HN 0.015 nan 8.280 nan 0.000 0.509 63 F N 1.266 121.139 119.950 -0.129 0.000 2.102 63 F HA -0.206 4.330 4.527 0.015 0.000 0.298 63 F C 2.106 177.769 175.800 -0.228 0.000 1.105 63 F CA 1.874 59.556 58.000 -0.531 0.000 1.239 63 F CB -0.382 37.856 39.000 -1.271 0.000 0.991 63 F HN 0.084 nan 8.300 nan 0.000 0.474 64 E N -1.056 119.146 120.200 0.003 0.000 2.085 64 E HA -0.312 4.047 4.350 0.015 0.000 0.194 64 E C 2.060 178.656 176.600 -0.007 0.000 0.994 64 E CA 1.771 58.172 56.400 0.001 0.000 0.801 64 E CB -0.671 29.088 29.700 0.099 0.000 0.743 64 E HN 0.598 nan 8.360 nan 0.000 0.453 65 Y N 1.270 121.551 120.300 -0.032 0.000 2.114 65 Y HA -0.246 4.313 4.550 0.015 0.000 0.284 65 Y C 2.378 178.280 175.900 0.003 0.000 1.143 65 Y CA 1.574 59.693 58.100 0.032 0.000 1.135 65 Y CB -0.434 38.091 38.460 0.107 0.000 0.980 65 Y HN 0.004 nan 8.280 nan 0.000 0.499 66 A N 0.197 123.041 122.820 0.039 0.000 1.883 66 A HA -0.264 4.065 4.320 0.015 0.000 0.217 66 A C 2.292 179.773 177.584 -0.172 0.000 1.186 66 A CA 2.101 54.093 52.037 -0.075 0.000 0.624 66 A CB -0.825 18.079 19.000 -0.160 0.000 0.822 66 A HN 0.522 nan 8.150 nan 0.000 0.444 67 K N -0.430 119.748 120.400 -0.370 0.000 2.097 67 K HA -0.086 4.243 4.320 0.015 0.000 0.206 67 K C 2.126 178.659 176.600 -0.111 0.000 1.049 67 K CA 1.170 57.257 56.287 -0.334 0.000 0.933 67 K CB -0.319 31.902 32.500 -0.465 0.000 0.717 67 K HN 0.385 nan 8.250 nan 0.000 0.442 68 A N 0.298 123.054 122.820 -0.106 0.000 1.933 68 A HA -0.204 4.125 4.320 0.015 0.000 0.218 68 A C 2.029 179.585 177.584 -0.047 0.000 1.175 68 A CA 1.446 53.440 52.037 -0.072 0.000 0.628 68 A CB -0.811 18.124 19.000 -0.108 0.000 0.814 68 A HN 0.600 nan 8.150 nan 0.000 0.444 69 Y N 0.546 120.740 120.300 -0.177 0.000 2.163 69 Y HA -0.021 4.538 4.550 0.015 0.000 0.288 69 Y C 2.615 178.537 175.900 0.037 0.000 1.136 69 Y CA 1.201 59.241 58.100 -0.099 0.000 1.147 69 Y CB -0.591 37.798 38.460 -0.118 0.000 0.987 69 Y HN 0.295 nan 8.280 nan 0.000 0.509 70 A N 0.309 123.175 122.820 0.076 0.000 1.883 70 A HA -0.213 4.116 4.320 0.015 0.000 0.217 70 A C 1.834 179.451 177.584 0.056 0.000 1.186 70 A CA 2.123 54.233 52.037 0.121 0.000 0.624 70 A CB -0.892 18.196 19.000 0.146 0.000 0.822 70 A HN 0.559 nan 8.150 nan 0.000 0.444 71 D N -0.760 119.672 120.400 0.054 0.000 2.312 71 D HA -0.054 4.595 4.640 0.015 0.000 0.211 71 D C 1.683 177.958 176.300 -0.042 0.000 0.964 71 D CA 0.717 54.736 54.000 0.030 0.000 0.877 71 D CB -0.146 40.681 40.800 0.044 0.000 0.924 71 D HN 0.403 nan 8.370 nan 0.000 0.515 72 L N -0.157 121.013 121.223 -0.089 0.000 2.109 72 L HA 0.002 4.352 4.340 0.015 0.000 0.207 72 L C 1.768 178.564 176.870 -0.123 0.000 1.086 72 L CA 1.383 56.160 54.840 -0.104 0.000 0.760 72 L CB -0.092 41.891 42.059 -0.127 0.000 0.910 72 L HN -0.045 nan 8.230 nan 0.000 0.437 73 L N -1.047 120.074 121.223 -0.170 0.000 2.463 73 L HA 0.194 4.543 4.340 0.015 0.000 0.219 73 L C 0.309 177.085 176.870 -0.158 0.000 1.088 73 L CA 0.001 54.753 54.840 -0.146 0.000 0.849 73 L CB 0.236 42.223 42.059 -0.120 0.000 1.012 73 L HN 0.026 nan 8.230 nan 0.000 0.468 74 I N 0.697 121.183 120.570 -0.140 0.000 2.362 74 I HA 0.147 4.327 4.170 0.015 0.000 0.289 74 I C -0.406 175.641 176.117 -0.116 0.000 0.994 74 I CA -0.904 60.303 61.300 -0.154 0.000 1.158 74 I CB 1.302 39.221 38.000 -0.135 0.000 1.315 74 I HN 0.049 nan 8.210 nan 0.000 0.451 75 D N 3.949 124.280 120.400 -0.117 0.000 2.440 75 D HA 0.046 4.695 4.640 0.015 0.000 0.269 75 D C 0.645 176.881 176.300 -0.108 0.000 1.249 75 D CA -0.318 53.624 54.000 -0.097 0.000 1.055 75 D CB 0.574 41.325 40.800 -0.082 0.000 1.104 75 D HN 0.354 nan 8.370 nan 0.000 0.561 76 D N -1.075 119.273 120.400 -0.088 0.000 2.228 76 D HA -0.162 4.487 4.640 0.015 0.000 0.203 76 D C 0.609 176.851 176.300 -0.097 0.000 0.988 76 D CA 1.252 55.199 54.000 -0.088 0.000 0.864 76 D CB -0.433 40.328 40.800 -0.064 0.000 0.928 76 D HN 0.493 nan 8.370 nan 0.000 0.469 77 N N -0.998 117.648 118.700 -0.091 0.000 2.235 77 N HA 0.286 5.035 4.740 0.015 0.000 0.209 77 N C 0.943 176.392 175.510 -0.102 0.000 1.122 77 N CA 0.384 53.382 53.050 -0.087 0.000 0.845 77 N CB 1.245 39.691 38.487 -0.068 0.000 1.004 77 N HN 0.101 nan 8.380 nan 0.000 0.499 78 G N 0.528 109.249 108.800 -0.131 0.000 2.162 78 G HA2 -0.321 3.648 3.960 0.015 0.000 0.260 78 G HA3 -0.321 3.648 3.960 0.015 0.000 0.260 78 G C -0.321 174.495 174.900 -0.140 0.000 0.976 78 G CA -0.265 44.746 45.100 -0.147 0.000 0.655 78 G HN 0.426 nan 8.290 nan 0.000 0.533 79 N N -0.349 118.279 118.700 -0.120 0.000 2.518 79 N HA 0.573 5.322 4.740 0.015 0.000 0.266 79 N C -0.410 175.018 175.510 -0.136 0.000 1.196 79 N CA -0.038 52.947 53.050 -0.107 0.000 0.947 79 N CB 1.197 39.633 38.487 -0.086 0.000 1.098 79 N HN 0.359 nan 8.380 nan 0.000 0.450 80 L N 2.360 123.514 121.223 -0.115 0.000 2.482 80 L HA 0.495 4.844 4.340 0.015 0.000 0.263 80 L C -1.785 175.097 176.870 0.021 0.000 0.957 80 L CA -0.475 54.281 54.840 -0.139 0.000 0.836 80 L CB 1.621 43.462 42.059 -0.363 0.000 1.324 80 L HN 0.439 nan 8.230 nan 0.000 0.406 81 L N 5.576 126.794 121.223 -0.008 0.000 2.295 81 L HA 0.712 5.061 4.340 0.015 0.000 0.285 81 L C -0.835 176.105 176.870 0.116 0.000 1.035 81 L CA -0.505 54.314 54.840 -0.036 0.000 0.806 81 L CB 1.230 43.249 42.059 -0.067 0.000 1.214 81 L HN 0.759 nan 8.230 nan 0.000 0.426 82 F N 0.100 119.992 119.950 -0.098 0.000 2.817 82 F HA 0.535 5.071 4.527 0.015 0.000 0.317 82 F C -0.855 174.924 175.800 -0.035 0.000 1.168 82 F CA -1.476 56.513 58.000 -0.018 0.000 0.911 82 F CB 0.965 39.950 39.000 -0.024 0.000 1.337 82 F HN 0.114 nan 8.300 nan 0.000 0.464 83 R N 1.821 122.405 120.500 0.139 0.000 2.351 83 R HA 0.225 4.574 4.340 0.015 0.000 0.321 83 R C 0.470 176.769 176.300 -0.001 0.000 1.182 83 R CA -0.175 55.921 56.100 -0.007 0.000 1.011 83 R CB 0.344 30.662 30.300 0.031 0.000 1.048 83 R HN 0.794 nan 8.270 nan 0.000 0.490 84 R N 1.125 121.479 120.500 -0.243 0.000 2.355 84 R HA -0.117 4.232 4.340 0.015 0.000 0.219 84 R C 0.773 177.027 176.300 -0.076 0.000 1.107 84 R CA 1.428 57.404 56.100 -0.207 0.000 1.021 84 R CB 0.116 30.202 30.300 -0.356 0.000 0.852 84 R HN 0.619 nan 8.270 nan 0.000 0.475 85 D N -0.473 119.886 120.400 -0.069 0.000 2.433 85 D HA -0.005 4.644 4.640 0.015 0.000 0.211 85 D C -0.366 175.891 176.300 -0.072 0.000 1.114 85 D CA -0.020 53.938 54.000 -0.070 0.000 0.837 85 D CB 0.316 41.082 40.800 -0.057 0.000 0.984 85 D HN 0.136 nan 8.370 nan 0.000 0.505 86 E N 0.753 120.916 120.200 -0.062 0.000 2.191 86 E HA 0.324 4.683 4.350 0.015 0.000 0.278 86 E C 0.923 177.428 176.600 -0.160 0.000 0.972 86 E CA -0.620 55.715 56.400 -0.109 0.000 0.804 86 E CB 2.833 32.505 29.700 -0.048 0.000 1.110 86 E HN -0.042 nan 8.360 nan 0.000 0.394 87 L N 1.816 122.887 121.223 -0.254 0.000 2.141 87 L HA -0.177 4.172 4.340 0.015 0.000 0.209 87 L C 1.278 178.017 176.870 -0.218 0.000 1.094 87 L CA 0.854 55.544 54.840 -0.249 0.000 0.763 87 L CB -0.205 41.734 42.059 -0.199 0.000 0.908 87 L HN 0.557 nan 8.230 nan 0.000 0.437 88 D N 0.541 120.831 120.400 -0.183 0.000 2.190 88 D HA -0.201 4.448 4.640 0.015 0.000 0.200 88 D C 2.177 178.503 176.300 0.043 0.000 0.992 88 D CA 1.456 55.436 54.000 -0.032 0.000 0.854 88 D CB 0.011 40.953 40.800 0.237 0.000 0.936 88 D HN 0.331 nan 8.370 nan 0.000 0.462 89 A N -0.020 122.831 122.820 0.051 0.000 2.066 89 A HA -0.058 4.271 4.320 0.015 0.000 0.218 89 A C 2.229 179.796 177.584 -0.029 0.000 1.157 89 A CA 0.561 52.676 52.037 0.130 0.000 0.670 89 A CB -0.452 18.692 19.000 0.241 0.000 0.804 89 A HN 0.230 nan 8.150 nan 0.000 0.453 90 I N -1.001 119.428 120.570 -0.235 0.000 2.500 90 I HA -0.196 3.983 4.170 0.015 0.000 0.252 90 I C 2.664 178.531 176.117 -0.418 0.000 1.142 90 I CA 0.939 61.957 61.300 -0.469 0.000 1.451 90 I CB -0.294 37.370 38.000 -0.560 0.000 1.093 90 I HN 0.369 nan 8.210 nan 0.000 0.430 91 Q N 1.844 121.465 119.800 -0.299 0.000 2.096 91 Q HA -0.272 4.077 4.340 0.015 0.000 0.208 91 Q C 2.294 178.173 176.000 -0.202 0.000 0.993 91 Q CA 2.486 58.115 55.803 -0.289 0.000 0.862 91 Q CB -0.228 28.313 28.738 -0.329 0.000 0.915 91 Q HN 0.544 nan 8.270 nan 0.000 0.416 92 A N 0.076 122.716 122.820 -0.301 0.000 2.076 92 A HA -0.095 4.234 4.320 0.015 0.000 0.220 92 A C 2.211 179.756 177.584 -0.065 0.000 1.160 92 A CA 1.518 53.283 52.037 -0.455 0.000 0.653 92 A CB -0.993 17.159 19.000 -1.414 0.000 0.801 92 A HN 0.569 nan 8.150 nan 0.000 0.455 93 G N -0.238 108.657 108.800 0.158 0.000 2.501 93 G HA2 -0.157 3.812 3.960 0.015 0.000 0.220 93 G HA3 -0.157 3.812 3.960 0.015 0.000 0.220 93 G C 1.376 176.588 174.900 0.520 0.000 1.114 93 G CA 0.870 46.180 45.100 0.351 0.000 0.757 93 G HN 0.488 nan 8.290 nan 0.000 0.559 94 L N 0.697 122.195 121.223 0.458 0.000 2.191 94 L HA -0.051 4.298 4.340 0.015 0.000 0.212 94 L C 2.751 179.853 176.870 0.387 0.000 1.103 94 L CA 0.927 56.076 54.840 0.515 0.000 0.769 94 L CB -0.293 41.934 42.059 0.282 0.000 0.908 94 L HN 0.483 nan 8.230 nan 0.000 0.438 95 I N -3.355 117.345 120.570 0.218 0.000 2.928 95 I HA -0.172 4.007 4.170 0.015 0.000 0.266 95 I C 2.033 178.191 176.117 0.068 0.000 1.234 95 I CA 0.929 62.307 61.300 0.131 0.000 1.483 95 I CB -0.225 37.808 38.000 0.054 0.000 1.097 95 I HN 0.130 nan 8.210 nan 0.000 0.455 96 L N -0.003 121.247 121.223 0.045 0.000 2.201 96 L HA -0.083 4.267 4.340 0.015 0.000 0.212 96 L C 2.330 179.104 176.870 -0.159 0.000 1.105 96 L CA 1.156 55.923 54.840 -0.123 0.000 0.775 96 L CB -0.607 41.366 42.059 -0.143 0.000 0.913 96 L HN 0.196 nan 8.230 nan 0.000 0.440 97 F N 0.529 120.584 119.950 0.176 0.000 2.084 97 F HA -0.070 4.466 4.527 0.015 0.000 0.296 97 F C 0.027 175.953 175.800 0.211 0.000 1.111 97 F CA 1.056 59.168 58.000 0.186 0.000 1.224 97 F CB -2.230 36.849 39.000 0.130 0.000 0.991 97 F HN 0.085 nan 8.300 nan 0.000 0.471 98 P HA -0.110 nan 4.420 nan 0.000 0.219 98 P C 1.869 179.353 177.300 0.306 0.000 1.150 98 P CA 1.431 64.742 63.100 0.352 0.000 0.814 98 P CB -0.065 31.866 31.700 0.385 0.000 0.787 99 L N -1.896 119.396 121.223 0.116 0.000 2.056 99 L HA -0.163 4.186 4.340 0.015 0.000 0.207 99 L C 2.895 179.834 176.870 0.114 0.000 1.078 99 L CA 1.462 56.266 54.840 -0.060 0.000 0.749 99 L CB -1.099 40.558 42.059 -0.669 0.000 0.901 99 L HN -0.067 nan 8.230 nan 0.000 0.433 100 Y N 1.254 121.595 120.300 0.068 0.000 2.163 100 Y HA -0.269 4.290 4.550 0.015 0.000 0.288 100 Y C 2.565 178.582 175.900 0.195 0.000 1.136 100 Y CA 1.831 60.058 58.100 0.211 0.000 1.147 100 Y CB -0.157 38.402 38.460 0.165 0.000 0.987 100 Y HN 0.154 nan 8.280 nan 0.000 0.509 101 E N 0.315 120.571 120.200 0.094 0.000 2.160 101 E HA -0.274 4.085 4.350 0.015 0.000 0.195 101 E C 2.116 178.721 176.600 0.009 0.000 0.991 101 E CA 1.799 58.206 56.400 0.012 0.000 0.810 101 E CB -0.291 29.509 29.700 0.166 0.000 0.742 101 E HN 0.566 nan 8.360 nan 0.000 0.466 102 Q N -0.704 119.162 119.800 0.109 0.000 2.163 102 Q HA -0.008 4.341 4.340 0.015 0.000 0.198 102 Q C 1.997 178.021 176.000 0.041 0.000 0.954 102 Q CA 2.198 58.047 55.803 0.078 0.000 0.851 102 Q CB -0.249 28.507 28.738 0.029 0.000 0.928 102 Q HN 0.402 nan 8.270 nan 0.000 0.459 103 T N -3.349 111.269 114.554 0.108 0.000 3.023 103 T HA 0.203 4.562 4.350 0.015 0.000 0.249 103 T C 0.497 175.217 174.700 0.034 0.000 1.050 103 T CA 0.215 62.391 62.100 0.126 0.000 1.088 103 T CB 0.205 69.251 68.868 0.298 0.000 0.946 103 T HN 0.127 nan 8.240 nan 0.000 0.480 104 K N 1.398 121.719 120.400 -0.133 0.000 3.209 104 K HA -0.140 4.189 4.320 0.015 0.000 0.289 104 K C -0.513 176.131 176.600 0.074 0.000 1.191 104 K CA 0.929 57.025 56.287 -0.318 0.000 0.851 104 K CB -2.069 30.322 32.500 -0.182 0.000 1.242 104 K HN 0.646 nan 8.250 nan 0.000 0.480 105 D N 1.609 122.153 120.400 0.240 0.000 2.336 105 D HA 0.065 4.714 4.640 0.015 0.000 0.249 105 D C 1.132 177.569 176.300 0.227 0.000 1.213 105 D CA -0.010 54.093 54.000 0.171 0.000 0.870 105 D CB 0.779 41.601 40.800 0.036 0.000 1.076 105 D HN -0.032 nan 8.370 nan 0.000 0.483 106 E N 3.508 123.798 120.200 0.151 0.000 2.331 106 E HA -0.174 4.185 4.350 0.015 0.000 0.199 106 E C 1.702 178.235 176.600 -0.112 0.000 1.008 106 E CA 0.503 56.930 56.400 0.045 0.000 0.843 106 E CB 0.079 29.792 29.700 0.022 0.000 0.761 106 E HN 0.582 nan 8.360 nan 0.000 0.507 107 R N -0.128 120.235 120.500 -0.228 0.000 2.103 107 R HA -0.183 4.166 4.340 0.015 0.000 0.242 107 R C 2.152 178.282 176.300 -0.283 0.000 1.142 107 R CA 1.477 57.387 56.100 -0.316 0.000 0.960 107 R CB -0.383 29.631 30.300 -0.476 0.000 0.858 107 R HN 0.273 nan 8.270 nan 0.000 0.439 108 Y N -0.273 120.006 120.300 -0.035 0.000 2.293 108 Y HA -0.129 4.430 4.550 0.015 0.000 0.291 108 Y C 2.344 178.132 175.900 -0.185 0.000 1.137 108 Y CA 0.436 58.491 58.100 -0.075 0.000 1.202 108 Y CB -0.639 37.839 38.460 0.029 0.000 0.990 108 Y HN -0.179 nan 8.280 nan 0.000 0.537 109 V N 0.110 119.922 119.914 -0.170 0.000 2.453 109 V HA -0.239 3.890 4.120 0.015 0.000 0.247 109 V C 2.131 178.151 176.094 -0.123 0.000 1.048 109 V CA 1.653 63.778 62.300 -0.293 0.000 1.049 109 V CB -0.451 31.064 31.823 -0.513 0.000 0.672 109 V HN 0.340 nan 8.190 nan 0.000 0.457 110 K N 0.459 120.791 120.400 -0.114 0.000 2.057 110 K HA -0.121 4.208 4.320 0.015 0.000 0.207 110 K C 2.299 178.849 176.600 -0.083 0.000 1.049 110 K CA 1.514 57.753 56.287 -0.081 0.000 0.931 110 K CB -0.408 32.035 32.500 -0.094 0.000 0.714 110 K HN 0.462 nan 8.250 nan 0.000 0.440 111 A N 1.502 124.253 122.820 -0.115 0.000 1.930 111 A HA -0.081 4.248 4.320 0.015 0.000 0.217 111 A C 2.364 179.855 177.584 -0.155 0.000 1.175 111 A CA 1.703 53.629 52.037 -0.185 0.000 0.627 111 A CB -0.610 18.247 19.000 -0.239 0.000 0.815 111 A HN 0.329 nan 8.150 nan 0.000 0.443 112 A N -0.101 122.701 122.820 -0.029 0.000 1.933 112 A HA -0.174 4.156 4.320 0.015 0.000 0.218 112 A C 2.108 179.826 177.584 0.223 0.000 1.175 112 A CA 2.006 54.145 52.037 0.171 0.000 0.628 112 A CB -0.428 18.660 19.000 0.147 0.000 0.814 112 A HN 0.555 nan 8.150 nan 0.000 0.444 113 K N -0.808 119.688 120.400 0.160 0.000 2.148 113 K HA -0.141 4.188 4.320 0.015 0.000 0.204 113 K C 2.116 178.689 176.600 -0.046 0.000 1.050 113 K CA 0.938 57.288 56.287 0.106 0.000 0.942 113 K CB -0.049 32.523 32.500 0.121 0.000 0.724 113 K HN 0.250 nan 8.250 nan 0.000 0.446 114 R N 0.643 121.088 120.500 -0.091 0.000 2.075 114 R HA -0.080 4.269 4.340 0.015 0.000 0.232 114 R C 2.306 178.465 176.300 -0.235 0.000 1.126 114 R CA 1.104 57.130 56.100 -0.125 0.000 0.963 114 R CB -0.776 29.447 30.300 -0.128 0.000 0.858 114 R HN 0.298 nan 8.270 nan 0.000 0.435 115 L N 0.485 121.479 121.223 -0.382 0.000 2.072 115 L HA -0.011 4.338 4.340 0.015 0.000 0.205 115 L C 2.804 179.386 176.870 -0.481 0.000 1.079 115 L CA 0.898 55.391 54.840 -0.578 0.000 0.752 115 L CB -0.473 41.121 42.059 -0.774 0.000 0.906 115 L HN 0.084 nan 8.230 nan 0.000 0.436 116 R N 0.420 120.780 120.500 -0.234 0.000 2.120 116 R HA -0.116 4.233 4.340 0.015 0.000 0.234 116 R C 1.999 178.185 176.300 -0.191 0.000 1.123 116 R CA 1.601 57.581 56.100 -0.199 0.000 0.975 116 R CB -0.274 29.601 30.300 -0.710 0.000 0.866 116 R HN 0.258 nan 8.270 nan 0.000 0.446 117 S N 1.058 116.650 115.700 -0.180 0.000 2.515 117 S HA 0.035 4.514 4.470 0.015 0.000 0.231 117 S C 1.837 176.364 174.600 -0.122 0.000 0.987 117 S CA 0.276 58.418 58.200 -0.096 0.000 0.936 117 S CB -0.009 63.154 63.200 -0.061 0.000 0.766 117 S HN 0.299 nan 8.310 nan 0.000 0.528 118 L N -0.040 121.025 121.223 -0.262 0.000 2.083 118 L HA -0.132 4.217 4.340 0.015 0.000 0.209 118 L C 1.961 178.663 176.870 -0.280 0.000 1.083 118 L CA 1.254 55.924 54.840 -0.284 0.000 0.752 118 L CB -0.640 41.179 42.059 -0.400 0.000 0.899 118 L HN 0.332 nan 8.230 nan 0.000 0.433 119 Y N 0.173 120.360 120.300 -0.188 0.000 2.193 119 Y HA -0.217 4.342 4.550 0.015 0.000 0.285 119 Y C 2.558 178.469 175.900 0.019 0.000 1.166 119 Y CA 1.347 59.331 58.100 -0.193 0.000 1.181 119 Y CB -1.256 37.185 38.460 -0.032 0.000 0.976 119 Y HN 0.132 nan 8.280 nan 0.000 0.520 120 G N -1.525 107.368 108.800 0.155 0.000 2.598 120 G HA2 -0.143 3.826 3.960 0.015 0.000 0.215 120 G HA3 -0.143 3.826 3.960 0.015 0.000 0.215 120 G C 1.597 176.524 174.900 0.046 0.000 1.131 120 G CA 1.278 46.446 45.100 0.113 0.000 0.785 120 G HN 0.487 nan 8.290 nan 0.000 0.539 121 T N -1.500 113.051 114.554 -0.006 0.000 3.037 121 T HA 0.364 4.723 4.350 0.015 0.000 0.251 121 T C 1.019 175.669 174.700 -0.084 0.000 1.079 121 T CA -0.387 61.684 62.100 -0.050 0.000 1.067 121 T CB -0.049 68.777 68.868 -0.071 0.000 0.948 121 T HN 0.048 nan 8.240 nan 0.000 0.496 122 L N 2.122 123.303 121.223 -0.071 0.000 2.436 122 L HA 0.380 4.729 4.340 0.015 0.000 0.265 122 L C 0.296 177.067 176.870 -0.165 0.000 1.168 122 L CA -0.768 54.005 54.840 -0.111 0.000 0.815 122 L CB 0.266 42.254 42.059 -0.119 0.000 1.109 122 L HN 0.194 nan 8.230 nan 0.000 0.462 123 N N 1.141 119.556 118.700 -0.474 0.000 2.467 123 N HA 0.459 5.208 4.740 0.015 0.000 0.262 123 N C -0.833 174.137 175.510 -0.900 0.000 1.234 123 N CA -0.447 52.019 53.050 -0.974 0.000 0.952 123 N CB 0.809 38.058 38.487 -2.064 0.000 1.158 123 N HN 0.475 nan 8.380 nan 0.000 0.463 124 R N -0.624 119.440 120.500 -0.726 0.000 2.836 124 R HA 0.397 4.747 4.340 0.015 0.000 0.269 124 R C -0.467 175.863 176.300 0.050 0.000 1.010 124 R CA -0.944 55.036 56.100 -0.199 0.000 0.930 124 R CB 1.290 31.541 30.300 -0.082 0.000 1.218 124 R HN 0.607 nan 8.270 nan 0.000 0.473 125 T N -1.832 112.892 114.554 0.283 0.000 2.754 125 T HA 0.004 4.363 4.350 0.015 0.000 0.286 125 T C 1.473 176.400 174.700 0.377 0.000 0.997 125 T CA -0.042 62.324 62.100 0.443 0.000 0.982 125 T CB 1.067 70.236 68.868 0.501 0.000 1.027 125 T HN 0.684 nan 8.240 nan 0.000 0.529 126 S N -0.146 115.812 115.700 0.430 0.000 2.419 126 S HA -0.166 4.313 4.470 0.015 0.000 0.235 126 S C 1.395 176.127 174.600 0.219 0.000 1.019 126 S CA 1.277 59.652 58.200 0.291 0.000 0.982 126 S CB -0.753 62.593 63.200 0.243 0.000 0.789 126 S HN 0.836 nan 8.310 nan 0.000 0.490 127 E N 0.461 120.811 120.200 0.249 0.000 2.479 127 E HA 0.348 4.707 4.350 0.015 0.000 0.193 127 E C 1.169 177.846 176.600 0.128 0.000 1.049 127 E CA 0.211 56.725 56.400 0.190 0.000 0.870 127 E CB 0.184 30.024 29.700 0.233 0.000 0.944 127 E HN 0.710 nan 8.360 nan 0.000 0.492 128 G N 1.028 109.895 108.800 0.112 0.000 2.184 128 G HA2 -0.200 3.769 3.960 0.015 0.000 0.206 128 G HA3 -0.200 3.769 3.960 0.015 0.000 0.206 128 G C 0.463 175.300 174.900 -0.105 0.000 0.995 128 G CA -0.449 44.646 45.100 -0.009 0.000 0.651 128 G HN 0.422 nan 8.290 nan 0.000 0.511 129 G N 0.227 109.070 108.800 0.071 0.000 2.380 129 G HA2 0.526 4.495 3.960 0.015 0.000 0.262 129 G HA3 0.526 4.495 3.960 0.015 0.000 0.262 129 G C 0.048 175.028 174.900 0.133 0.000 1.243 129 G CA -0.481 44.679 45.100 0.099 0.000 0.865 129 G HN 0.223 nan 8.290 nan 0.000 0.513 130 F N 1.019 121.120 119.950 0.251 0.000 2.529 130 F HA 0.232 4.768 4.527 0.015 0.000 0.365 130 F C 0.591 176.602 175.800 0.352 0.000 1.102 130 F CA -0.581 57.551 58.000 0.220 0.000 1.271 130 F CB 0.461 39.576 39.000 0.192 0.000 1.120 130 F HN 0.364 nan 8.300 nan 0.000 0.579 131 W N 2.868 124.325 121.300 0.262 0.000 2.170 131 W HA 0.082 4.751 4.660 0.016 0.000 0.336 131 W C 1.669 178.293 176.519 0.175 0.000 1.283 131 W CA -0.706 56.734 57.345 0.159 0.000 1.224 131 W CB -0.213 29.274 29.460 0.045 0.000 1.132 131 W HN 0.609 nan 8.180 nan 0.000 0.571 132 H N 1.217 120.423 119.070 0.228 0.000 2.387 132 H HA -0.028 4.538 4.556 0.016 0.000 0.299 132 H C 0.130 175.500 175.328 0.070 0.000 1.090 132 H CA 2.010 58.058 56.048 -0.001 0.000 1.332 132 H CB 0.400 29.822 29.762 -0.567 0.000 1.386 132 H HN 0.262 nan 8.280 nan 0.000 0.516 133 K N -1.466 119.046 120.400 0.186 0.000 2.578 133 K HA 0.094 4.423 4.320 0.015 0.000 0.287 133 K C -0.197 176.526 176.600 0.205 0.000 1.010 133 K CA -0.385 55.948 56.287 0.077 0.000 0.889 133 K CB 1.627 34.093 32.500 -0.056 0.000 1.514 133 K HN -0.199 nan 8.250 nan 0.000 0.424 134 D N 0.593 121.075 120.400 0.137 0.000 2.144 134 D HA -0.087 4.562 4.640 0.015 0.000 0.199 134 D C 1.550 177.921 176.300 0.118 0.000 0.984 134 D CA 1.506 55.663 54.000 0.261 0.000 0.834 134 D CB -0.165 40.698 40.800 0.105 0.000 0.955 134 D HN 0.806 nan 8.370 nan 0.000 0.465 135 G N -1.261 107.463 108.800 -0.127 0.000 2.776 135 G HA2 -0.159 3.810 3.960 0.015 0.000 0.209 135 G HA3 -0.159 3.810 3.960 0.015 0.000 0.209 135 G C -0.036 174.634 174.900 -0.383 0.000 1.145 135 G CA 0.176 45.092 45.100 -0.308 0.000 0.791 135 G HN 0.217 nan 8.290 nan 0.000 0.530 136 Y N 1.034 121.325 120.300 -0.015 0.000 2.495 136 Y HA 0.307 4.866 4.550 0.016 0.000 0.362 136 Y C -2.172 173.549 175.900 -0.298 0.000 0.956 136 Y CA -3.860 54.219 58.100 -0.036 0.000 1.127 136 Y CB 0.845 39.316 38.460 0.018 0.000 1.173 136 Y HN -0.003 nan 8.280 nan 0.000 0.639 137 P HA -0.121 nan 4.420 nan 0.000 0.261 137 P C -0.405 176.287 177.300 -1.013 0.000 1.183 137 P CA 0.873 63.116 63.100 -1.428 0.000 0.761 137 P CB 0.467 31.613 31.700 -0.923 0.000 0.785 138 Y N -0.420 118.880 120.300 -1.667 0.000 4.604 138 Y HA -0.249 4.310 4.550 0.015 0.000 0.230 138 Y C 0.514 176.209 175.900 -0.342 0.000 1.066 138 Y CA 1.058 58.768 58.100 -0.649 0.000 1.990 138 Y CB -2.469 35.732 38.460 -0.432 0.000 1.619 138 Y HN 0.486 nan 8.280 nan 0.000 0.649 139 Q N 0.235 119.982 119.800 -0.088 0.000 2.307 139 Q HA 0.664 5.013 4.340 0.015 0.000 0.262 139 Q C -0.214 176.022 176.000 0.393 0.000 0.961 139 Q CA -0.468 55.470 55.803 0.226 0.000 0.882 139 Q CB 1.536 30.541 28.738 0.443 0.000 1.264 139 Q HN 0.244 nan 8.270 nan 0.000 0.446 140 M N 2.272 122.194 119.600 0.537 0.000 2.167 140 M HA 0.414 4.903 4.480 0.015 0.000 0.333 140 M C -1.469 175.230 176.300 0.665 0.000 1.030 140 M CA -0.549 55.107 55.300 0.593 0.000 0.963 140 M CB 1.101 34.103 32.600 0.670 0.000 1.589 140 M HN 0.463 nan 8.290 nan 0.000 0.431 141 W N 3.246 124.627 121.300 0.134 0.000 2.573 141 W HA 0.422 5.093 4.660 0.019 0.000 0.326 141 W C 0.694 177.341 176.519 0.212 0.000 1.049 141 W CA -1.094 56.239 57.345 -0.020 0.000 1.220 141 W CB 0.511 29.663 29.460 -0.514 0.000 1.373 141 W HN 0.654 nan 8.180 nan 0.000 0.507 142 L N 1.464 123.029 121.223 0.569 0.000 2.081 142 L HA -0.287 4.062 4.340 0.015 0.000 0.212 142 L C 1.437 178.598 176.870 0.486 0.000 1.080 142 L CA 1.625 56.808 54.840 0.572 0.000 0.754 142 L CB -0.537 41.864 42.059 0.570 0.000 0.893 142 L HN 0.366 nan 8.230 nan 0.000 0.433 143 D N 0.475 121.182 120.400 0.512 0.000 2.158 143 D HA -0.183 4.466 4.640 0.015 0.000 0.197 143 D C 2.154 178.562 176.300 0.179 0.000 0.995 143 D CA 1.404 55.621 54.000 0.361 0.000 0.846 143 D CB -0.493 40.550 40.800 0.405 0.000 0.941 143 D HN 0.386 nan 8.370 nan 0.000 0.456 144 G N 0.405 109.395 108.800 0.317 0.000 2.479 144 G HA2 -0.227 3.742 3.960 0.015 0.000 0.220 144 G HA3 -0.227 3.742 3.960 0.015 0.000 0.220 144 G C 1.470 176.462 174.900 0.153 0.000 1.115 144 G CA 0.434 45.697 45.100 0.273 0.000 0.757 144 G HN 0.232 nan 8.290 nan 0.000 0.560 145 L N -0.655 120.652 121.223 0.140 0.000 2.056 145 L HA 0.043 4.392 4.340 0.015 0.000 0.207 145 L C 2.413 179.272 176.870 -0.017 0.000 1.078 145 L CA 1.565 56.414 54.840 0.015 0.000 0.749 145 L CB -0.586 41.353 42.059 -0.200 0.000 0.901 145 L HN 0.314 nan 8.230 nan 0.000 0.433 146 Y N -1.111 119.112 120.300 -0.127 0.000 2.286 146 Y HA -0.139 4.420 4.550 0.015 0.000 0.293 146 Y C 2.266 178.030 175.900 -0.228 0.000 1.124 146 Y CA 1.369 59.357 58.100 -0.187 0.000 1.178 146 Y CB -0.087 38.218 38.460 -0.258 0.000 1.010 146 Y HN 0.128 nan 8.280 nan 0.000 0.536 147 M N -0.738 118.635 119.600 -0.378 0.000 2.159 147 M HA -0.042 4.447 4.480 0.015 0.000 0.263 147 M C 2.126 178.267 176.300 -0.265 0.000 1.063 147 M CA 1.671 56.716 55.300 -0.425 0.000 1.110 147 M CB -1.645 30.763 32.600 -0.321 0.000 1.374 147 M HN 0.416 nan 8.290 nan 0.000 0.411 148 G N -1.711 107.033 108.800 -0.094 0.000 2.944 148 G HA2 0.296 4.265 3.960 0.015 0.000 0.223 148 G HA3 0.296 4.265 3.960 0.015 0.000 0.223 148 G C 1.407 176.408 174.900 0.167 0.000 1.071 148 G CA 0.490 45.645 45.100 0.092 0.000 0.806 148 G HN 0.506 nan 8.290 nan 0.000 0.538 149 G N 1.876 110.703 108.800 0.044 0.000 2.454 149 G HA2 0.004 3.973 3.960 0.015 0.000 0.214 149 G HA3 0.004 3.973 3.960 0.015 0.000 0.214 149 G C -0.071 174.845 174.900 0.026 0.000 1.217 149 G CA 0.987 46.103 45.100 0.027 0.000 0.799 149 G HN 0.269 nan 8.290 nan 0.000 0.538 150 P HA -0.148 nan 4.420 nan 0.000 0.216 150 P C 1.587 178.904 177.300 0.030 0.000 1.153 150 P CA 0.790 63.885 63.100 -0.007 0.000 0.858 150 P CB -0.126 31.554 31.700 -0.035 0.000 0.789 151 F N 0.648 120.585 119.950 -0.022 0.000 2.095 151 F HA -0.220 4.315 4.527 0.015 0.000 0.298 151 F C 2.168 178.055 175.800 0.144 0.000 1.104 151 F CA 1.689 59.757 58.000 0.114 0.000 1.232 151 F CB -0.907 38.177 39.000 0.140 0.000 0.987 151 F HN -0.140 nan 8.300 nan 0.000 0.475 152 A N 0.748 123.692 122.820 0.207 0.000 1.908 152 A HA -0.170 4.159 4.320 0.015 0.000 0.218 152 A C 2.302 179.808 177.584 -0.132 0.000 1.181 152 A CA 2.000 54.062 52.037 0.043 0.000 0.627 152 A CB -1.201 17.759 19.000 -0.066 0.000 0.818 152 A HN 0.513 nan 8.150 nan 0.000 0.445 153 L N -1.148 120.007 121.223 -0.113 0.000 2.109 153 L HA -0.136 4.213 4.340 0.015 0.000 0.207 153 L C 2.538 179.274 176.870 -0.224 0.000 1.086 153 L CA 1.118 55.879 54.840 -0.133 0.000 0.760 153 L CB -0.579 41.523 42.059 0.073 0.000 0.910 153 L HN 0.245 nan 8.230 nan 0.000 0.437 154 K N -0.115 120.060 120.400 -0.376 0.000 2.057 154 K HA -0.216 4.113 4.320 0.015 0.000 0.207 154 K C 2.079 178.254 176.600 -0.708 0.000 1.049 154 K CA 1.627 57.464 56.287 -0.751 0.000 0.931 154 K CB -0.550 31.060 32.500 -1.483 0.000 0.714 154 K HN 0.253 nan 8.250 nan 0.000 0.440 155 Y N 1.300 121.233 120.300 -0.611 0.000 2.200 155 Y HA -0.216 4.343 4.550 0.015 0.000 0.290 155 Y C 2.218 177.998 175.900 -0.201 0.000 1.137 155 Y CA 1.588 59.543 58.100 -0.242 0.000 1.163 155 Y CB -0.209 38.095 38.460 -0.260 0.000 0.988 155 Y HN 0.101 nan 8.280 nan 0.000 0.518 156 A N 0.256 122.999 122.820 -0.128 0.000 1.908 156 A HA -0.275 4.054 4.320 0.015 0.000 0.218 156 A C 1.932 179.400 177.584 -0.193 0.000 1.181 156 A CA 2.269 54.135 52.037 -0.284 0.000 0.627 156 A CB -0.994 17.488 19.000 -0.864 0.000 0.818 156 A HN 0.698 nan 8.150 nan 0.000 0.445 157 N N -0.979 117.638 118.700 -0.139 0.000 2.270 157 N HA -0.033 4.717 4.740 0.015 0.000 0.181 157 N C 1.590 177.069 175.510 -0.052 0.000 1.016 157 N CA 0.911 53.951 53.050 -0.017 0.000 0.870 157 N CB -0.111 38.386 38.487 0.016 0.000 0.979 157 N HN 0.408 nan 8.380 nan 0.000 0.431 158 L N 1.034 122.181 121.223 -0.127 0.000 2.072 158 L HA -0.007 4.342 4.340 0.015 0.000 0.205 158 L C 1.054 177.839 176.870 -0.143 0.000 1.079 158 L CA 1.717 56.498 54.840 -0.099 0.000 0.752 158 L CB 0.097 42.107 42.059 -0.082 0.000 0.906 158 L HN -0.080 nan 8.230 nan 0.000 0.436 159 K N -0.044 120.210 120.400 -0.245 0.000 2.399 159 K HA 0.208 4.537 4.320 0.015 0.000 0.204 159 K C -0.197 176.369 176.600 -0.057 0.000 1.023 159 K CA -0.134 56.046 56.287 -0.178 0.000 1.127 159 K CB 0.473 32.798 32.500 -0.290 0.000 0.856 159 K HN 0.274 nan 8.250 nan 0.000 0.514 160 Q N 1.032 120.813 119.800 -0.031 0.000 2.437 160 Q HA -0.198 4.151 4.340 0.015 0.000 0.354 160 Q C -1.039 174.981 176.000 0.033 0.000 1.402 160 Q CA 0.842 56.661 55.803 0.026 0.000 1.020 160 Q CB -1.794 26.969 28.738 0.043 0.000 1.220 160 Q HN 0.285 nan 8.270 nan 0.000 0.368 161 E N -0.572 119.628 120.200 0.001 0.000 2.489 161 E HA 0.144 4.503 4.350 0.015 0.000 0.232 161 E C 0.852 177.421 176.600 -0.053 0.000 0.990 161 E CA 0.328 56.738 56.400 0.016 0.000 0.768 161 E CB 0.653 30.397 29.700 0.073 0.000 1.270 161 E HN 0.493 nan 8.360 nan 0.000 0.423 162 T N -0.538 114.051 114.554 0.058 0.000 2.977 162 T HA -0.240 4.119 4.350 0.015 0.000 0.271 162 T C 1.556 176.332 174.700 0.127 0.000 1.105 162 T CA 1.368 63.581 62.100 0.189 0.000 1.116 162 T CB -0.133 68.910 68.868 0.292 0.000 0.878 162 T HN 0.547 nan 8.240 nan 0.000 0.509 163 E N 1.271 121.501 120.200 0.051 0.000 2.204 163 E HA -0.092 4.267 4.350 0.015 0.000 0.195 163 E C 2.076 178.676 176.600 -0.000 0.000 0.990 163 E CA 0.780 57.208 56.400 0.047 0.000 0.821 163 E CB -0.692 29.031 29.700 0.038 0.000 0.750 163 E HN 0.534 nan 8.360 nan 0.000 0.477 164 L N -0.234 120.924 121.223 -0.109 0.000 2.275 164 L HA -0.067 4.282 4.340 0.015 0.000 0.215 164 L C 1.953 178.734 176.870 -0.148 0.000 1.119 164 L CA 0.568 55.295 54.840 -0.188 0.000 0.790 164 L CB -0.290 41.606 42.059 -0.271 0.000 0.919 164 L HN 0.114 nan 8.230 nan 0.000 0.443 165 F N 0.401 120.368 119.950 0.029 0.000 2.146 165 F HA -0.179 4.357 4.527 0.015 0.000 0.298 165 F C 2.342 178.172 175.800 0.050 0.000 1.096 165 F CA 1.013 59.024 58.000 0.018 0.000 1.275 165 F CB -0.642 38.364 39.000 0.011 0.000 1.008 165 F HN 0.118 nan 8.300 nan 0.000 0.480 166 D N -0.161 120.384 120.400 0.242 0.000 2.144 166 D HA -0.213 4.436 4.640 0.015 0.000 0.199 166 D C 2.171 178.536 176.300 0.107 0.000 0.984 166 D CA 1.068 55.163 54.000 0.159 0.000 0.834 166 D CB -0.639 40.229 40.800 0.113 0.000 0.955 166 D HN 0.392 nan 8.370 nan 0.000 0.465 167 Q N 0.785 120.624 119.800 0.065 0.000 2.030 167 Q HA -0.147 4.202 4.340 0.015 0.000 0.204 167 Q C 2.173 178.216 176.000 0.071 0.000 0.986 167 Q CA 1.502 57.318 55.803 0.021 0.000 0.843 167 Q CB 0.069 28.774 28.738 -0.056 0.000 0.904 167 Q HN 0.094 nan 8.270 nan 0.000 0.420 168 V N 0.285 120.270 119.914 0.119 0.000 2.407 168 V HA -0.227 3.902 4.120 0.015 0.000 0.248 168 V C 2.400 178.692 176.094 0.330 0.000 1.055 168 V CA 1.413 63.841 62.300 0.213 0.000 1.049 168 V CB -0.465 31.522 31.823 0.272 0.000 0.662 168 V HN 0.267 nan 8.190 nan 0.000 0.455 169 V N -0.154 119.945 119.914 0.308 0.000 2.332 169 V HA -0.261 3.868 4.120 0.015 0.000 0.248 169 V C 2.379 178.605 176.094 0.220 0.000 1.055 169 V CA 2.252 64.717 62.300 0.274 0.000 1.038 169 V CB -0.572 31.323 31.823 0.120 0.000 0.651 169 V HN 0.526 nan 8.190 nan 0.000 0.450 170 L N -0.043 121.268 121.223 0.147 0.000 2.005 170 L HA -0.154 4.195 4.340 0.015 0.000 0.207 170 L C 2.548 179.492 176.870 0.124 0.000 1.072 170 L CA 1.911 56.813 54.840 0.104 0.000 0.744 170 L CB -0.872 41.213 42.059 0.043 0.000 0.895 170 L HN 0.253 nan 8.230 nan 0.000 0.433 171 Q N -0.076 119.795 119.800 0.119 0.000 2.077 171 Q HA -0.257 4.092 4.340 0.015 0.000 0.206 171 Q C 2.229 178.355 176.000 0.210 0.000 0.989 171 Q CA 1.897 57.790 55.803 0.149 0.000 0.853 171 Q CB -0.700 28.142 28.738 0.173 0.000 0.907 171 Q HN 0.623 nan 8.270 nan 0.000 0.418 172 E N 0.684 121.024 120.200 0.233 0.000 2.072 172 E HA -0.126 4.233 4.350 0.015 0.000 0.191 172 E C 1.994 178.788 176.600 0.324 0.000 0.985 172 E CA 1.410 57.969 56.400 0.265 0.000 0.801 172 E CB 0.112 29.995 29.700 0.305 0.000 0.750 172 E HN 0.357 nan 8.360 nan 0.000 0.452 173 S N 0.393 116.256 115.700 0.271 0.000 2.382 173 S HA -0.114 4.365 4.470 0.015 0.000 0.228 173 S C 2.336 177.004 174.600 0.112 0.000 1.027 173 S CA 1.004 59.318 58.200 0.191 0.000 0.991 173 S CB -0.622 62.658 63.200 0.132 0.000 0.823 173 S HN 0.273 nan 8.310 nan 0.000 0.469 174 L N 0.055 121.355 121.223 0.130 0.000 2.056 174 L HA 0.018 4.367 4.340 0.015 0.000 0.207 174 L C 2.999 179.942 176.870 0.121 0.000 1.078 174 L CA 1.503 56.403 54.840 0.099 0.000 0.749 174 L CB -0.491 41.690 42.059 0.203 0.000 0.901 174 L HN 0.337 nan 8.230 nan 0.000 0.433 175 M N -0.651 119.104 119.600 0.258 0.000 2.086 175 M HA -0.246 4.243 4.480 0.015 0.000 0.261 175 M C 2.521 178.970 176.300 0.249 0.000 1.067 175 M CA 1.729 57.239 55.300 0.351 0.000 1.116 175 M CB -0.199 32.721 32.600 0.533 0.000 1.348 175 M HN 0.105 nan 8.290 nan 0.000 0.407 176 R N 0.414 121.077 120.500 0.272 0.000 2.081 176 R HA -0.195 4.154 4.340 0.015 0.000 0.235 176 R C 2.132 178.309 176.300 -0.204 0.000 1.131 176 R CA 1.861 58.004 56.100 0.072 0.000 0.960 176 R CB -0.186 30.276 30.300 0.270 0.000 0.856 176 R HN 0.223 nan 8.270 nan 0.000 0.436 177 K N -0.754 119.526 120.400 -0.201 0.000 2.032 177 K HA -0.196 4.133 4.320 0.015 0.000 0.209 177 K C 1.695 177.991 176.600 -0.506 0.000 1.048 177 K CA 1.789 57.847 56.287 -0.381 0.000 0.927 177 K CB -0.062 32.125 32.500 -0.522 0.000 0.712 177 K HN 0.410 nan 8.250 nan 0.000 0.441 178 H N -1.182 117.671 119.070 -0.361 0.000 2.497 178 H HA 0.018 4.582 4.556 0.014 0.000 0.282 178 H C 1.935 177.108 175.328 -0.258 0.000 1.003 178 H CA 1.674 57.397 56.048 -0.542 0.000 1.307 178 H CB 0.363 29.288 29.762 -1.396 0.000 1.437 178 H HN 0.459 nan 8.280 nan 0.000 0.544 179 T N -1.978 112.552 114.554 -0.041 0.000 3.014 179 T HA 0.064 4.423 4.350 0.015 0.000 0.250 179 T C 1.002 175.625 174.700 -0.128 0.000 1.060 179 T CA -0.350 61.814 62.100 0.105 0.000 1.040 179 T CB 0.603 69.632 68.868 0.268 0.000 0.971 179 T HN 0.001 nan 8.240 nan 0.000 0.497 180 K N 2.383 122.415 120.400 -0.612 0.000 2.416 180 K HA 0.094 4.423 4.320 0.015 0.000 0.283 180 K C -0.973 175.446 176.600 -0.303 0.000 1.037 180 K CA -0.232 55.493 56.287 -0.938 0.000 0.995 180 K CB 0.322 32.134 32.500 -1.146 0.000 0.938 180 K HN 0.152 nan 8.250 nan 0.000 0.475 181 D N 3.975 124.256 120.400 -0.198 0.000 2.313 181 D HA 0.200 4.849 4.640 0.015 0.000 0.239 181 D C 0.735 177.015 176.300 -0.032 0.000 1.142 181 D CA -0.206 53.801 54.000 0.011 0.000 0.847 181 D CB 1.464 42.321 40.800 0.095 0.000 1.082 181 D HN 0.543 nan 8.370 nan 0.000 0.480 182 A N 4.930 127.752 122.820 0.004 0.000 1.933 182 A HA -0.189 4.141 4.320 0.015 0.000 0.218 182 A C 1.999 179.593 177.584 0.018 0.000 1.175 182 A CA 1.535 53.571 52.037 -0.002 0.000 0.628 182 A CB -0.459 18.547 19.000 0.009 0.000 0.814 182 A HN 0.668 nan 8.150 nan 0.000 0.444 183 K N -0.634 119.797 120.400 0.052 0.000 1.978 183 K HA -0.175 4.154 4.320 0.015 0.000 0.214 183 K C 2.115 178.744 176.600 0.049 0.000 1.049 183 K CA 2.235 58.559 56.287 0.063 0.000 0.939 183 K CB -0.319 32.243 32.500 0.105 0.000 0.721 183 K HN 0.607 nan 8.250 nan 0.000 0.441 184 T N -3.969 110.607 114.554 0.037 0.000 3.051 184 T HA 0.211 4.570 4.350 0.015 0.000 0.255 184 T C 1.372 176.035 174.700 -0.062 0.000 1.085 184 T CA 0.687 62.794 62.100 0.010 0.000 1.109 184 T CB 0.450 69.294 68.868 -0.040 0.000 0.921 184 T HN 0.494 nan 8.240 nan 0.000 0.488 185 G N 1.225 109.966 108.800 -0.098 0.000 2.176 185 G HA2 -0.197 3.773 3.960 0.015 0.000 0.253 185 G HA3 -0.197 3.773 3.960 0.015 0.000 0.253 185 G C -0.019 174.822 174.900 -0.100 0.000 0.979 185 G CA 0.222 45.282 45.100 -0.066 0.000 0.641 185 G HN 0.622 nan 8.290 nan 0.000 0.530 186 L N -0.227 120.757 121.223 -0.398 0.000 2.454 186 L HA 0.735 5.084 4.340 0.015 0.000 0.256 186 L C 0.284 177.000 176.870 -0.255 0.000 1.136 186 L CA -0.926 53.540 54.840 -0.622 0.000 0.804 186 L CB 0.478 41.549 42.059 -1.645 0.000 1.181 186 L HN -0.034 nan 8.230 nan 0.000 0.469 187 F N -0.472 119.193 119.950 -0.475 0.000 2.482 187 F HA 0.402 4.937 4.527 0.014 0.000 0.331 187 F C -0.025 175.833 175.800 0.097 0.000 1.115 187 F CA -1.147 56.745 58.000 -0.179 0.000 0.955 187 F CB 0.847 39.696 39.000 -0.252 0.000 1.136 187 F HN 0.106 nan 8.300 nan 0.000 0.452 188 Y N 2.200 122.790 120.300 0.484 0.000 2.480 188 Y HA -0.002 4.554 4.550 0.010 0.000 0.338 188 Y C 2.133 178.211 175.900 0.297 0.000 1.220 188 Y CA 0.436 58.725 58.100 0.314 0.000 1.430 188 Y CB 0.147 38.698 38.460 0.151 0.000 1.311 188 Y HN 0.730 nan 8.280 nan 0.000 0.575 189 H N 1.400 120.613 119.070 0.239 0.000 2.319 189 H HA -0.061 4.503 4.556 0.014 0.000 0.297 189 H C 0.121 175.459 175.328 0.016 0.000 1.097 189 H CA 0.720 56.843 56.048 0.124 0.000 1.285 189 H CB 0.302 30.063 29.762 -0.002 0.000 1.368 189 H HN 0.695 nan 8.280 nan 0.000 0.495 190 A N -0.957 121.795 122.820 -0.113 0.000 2.593 190 A HA 0.424 4.753 4.320 0.015 0.000 0.290 190 A C -2.172 175.571 177.584 0.265 0.000 1.126 190 A CA -0.429 51.512 52.037 -0.159 0.000 0.695 190 A CB 1.029 19.409 19.000 -1.033 0.000 1.290 190 A HN 0.406 nan 8.150 nan 0.000 0.414 191 W N 1.221 122.689 121.300 0.280 0.000 2.900 191 W HA 0.607 5.275 4.660 0.013 0.000 0.336 191 W C -1.899 174.833 176.519 0.355 0.000 1.064 191 W CA -0.394 57.148 57.345 0.328 0.000 1.237 191 W CB 1.781 31.386 29.460 0.242 0.000 1.391 191 W HN 0.634 nan 8.180 nan 0.000 0.468 192 D N 4.287 124.462 120.400 -0.374 0.000 2.441 192 D HA 0.095 4.744 4.640 0.015 0.000 0.231 192 D C 0.848 176.525 176.300 -1.039 0.000 1.073 192 D CA -0.059 53.581 54.000 -0.600 0.000 0.850 192 D CB 1.302 41.744 40.800 -0.596 0.000 1.062 192 D HN 0.711 nan 8.370 nan 0.000 0.524 193 E N 2.755 122.176 120.200 -1.298 0.000 2.153 193 E HA -0.199 4.160 4.350 0.015 0.000 0.194 193 E C 1.333 177.604 176.600 -0.550 0.000 0.988 193 E CA 1.025 56.790 56.400 -1.058 0.000 0.811 193 E CB 0.211 29.490 29.700 -0.701 0.000 0.746 193 E HN 0.524 nan 8.360 nan 0.000 0.466 194 A N 0.753 123.270 122.820 -0.506 0.000 2.167 194 A HA -0.023 4.306 4.320 0.015 0.000 0.214 194 A C 0.591 177.970 177.584 -0.340 0.000 1.151 194 A CA 0.555 52.327 52.037 -0.442 0.000 0.735 194 A CB -0.138 18.602 19.000 -0.435 0.000 0.802 194 A HN 0.253 nan 8.150 nan 0.000 0.467 195 K N -1.158 119.020 120.400 -0.370 0.000 3.148 195 K HA -0.221 4.108 4.320 0.015 0.000 0.267 195 K C 0.360 176.782 176.600 -0.296 0.000 0.996 195 K CA 1.179 57.276 56.287 -0.317 0.000 0.737 195 K CB -1.150 31.224 32.500 -0.211 0.000 1.308 195 K HN 0.616 nan 8.250 nan 0.000 0.470 196 K N -0.462 119.730 120.400 -0.346 0.000 2.399 196 K HA 0.194 4.523 4.320 0.015 0.000 0.196 196 K C 0.614 177.011 176.600 -0.338 0.000 1.103 196 K CA -0.133 55.984 56.287 -0.284 0.000 0.986 196 K CB 0.303 32.664 32.500 -0.231 0.000 0.952 196 K HN 0.075 nan 8.250 nan 0.000 0.541 197 M N 2.284 121.556 119.600 -0.547 0.000 2.243 197 M HA 0.067 4.556 4.480 0.015 0.000 0.341 197 M C -1.600 174.327 176.300 -0.621 0.000 1.130 197 M CA -2.147 52.725 55.300 -0.714 0.000 1.162 197 M CB 0.132 31.883 32.600 -1.414 0.000 1.497 197 M HN -0.118 nan 8.290 nan 0.000 0.456 198 P HA -0.149 nan 4.420 nan 0.000 0.219 198 P C 1.190 178.540 177.300 0.082 0.000 1.146 198 P CA 1.704 64.774 63.100 -0.051 0.000 0.808 198 P CB -0.238 31.531 31.700 0.115 0.000 0.779 199 W N -0.341 120.888 121.300 -0.118 0.000 3.139 199 W HA 0.508 5.175 4.660 0.012 0.000 0.260 199 W C 0.002 176.324 176.519 -0.329 0.000 1.312 199 W CA -0.344 56.679 57.345 -0.537 0.000 1.606 199 W CB -0.763 28.218 29.460 -0.797 0.000 1.118 199 W HN -0.143 nan 8.180 nan 0.000 0.675 200 A N 3.349 125.933 122.820 -0.394 0.000 2.404 200 A HA 0.060 4.389 4.320 0.015 0.000 0.273 200 A C 0.437 177.957 177.584 -0.108 0.000 1.144 200 A CA -0.343 51.530 52.037 -0.273 0.000 0.806 200 A CB -0.196 18.459 19.000 -0.574 0.000 1.080 200 A HN 0.283 nan 8.150 nan 0.000 0.509 201 N N 2.512 121.195 118.700 -0.028 0.000 2.411 201 N HA -0.084 4.665 4.740 0.015 0.000 0.261 201 N C 1.187 176.680 175.510 -0.029 0.000 1.248 201 N CA 0.722 53.756 53.050 -0.027 0.000 0.885 201 N CB 0.663 39.122 38.487 -0.046 0.000 1.062 201 N HN 0.788 nan 8.380 nan 0.000 0.471 202 E N 2.160 122.345 120.200 -0.025 0.000 2.267 202 E HA -0.228 4.132 4.350 0.015 0.000 0.197 202 E C 0.959 177.554 176.600 -0.008 0.000 0.998 202 E CA 1.112 57.494 56.400 -0.029 0.000 0.830 202 E CB 0.087 29.774 29.700 -0.022 0.000 0.751 202 E HN 0.771 nan 8.360 nan 0.000 0.491 203 E N 0.839 121.045 120.200 0.011 0.000 2.206 203 E HA -0.064 4.295 4.350 0.015 0.000 0.195 203 E C 1.850 178.492 176.600 0.070 0.000 0.935 203 E CA 1.223 57.642 56.400 0.032 0.000 0.875 203 E CB 0.353 30.071 29.700 0.029 0.000 0.841 203 E HN 0.347 nan 8.360 nan 0.000 0.477 204 T N -3.682 110.920 114.554 0.080 0.000 3.015 204 T HA 0.284 4.643 4.350 0.015 0.000 0.250 204 T C 1.529 176.403 174.700 0.290 0.000 1.057 204 T CA 0.737 62.931 62.100 0.157 0.000 1.066 204 T CB 0.734 69.663 68.868 0.102 0.000 0.959 204 T HN 0.311 nan 8.240 nan 0.000 0.488 205 G N 0.620 109.519 108.800 0.165 0.000 2.179 205 G HA2 -0.263 3.706 3.960 0.015 0.000 0.260 205 G HA3 -0.263 3.706 3.960 0.015 0.000 0.260 205 G C 0.307 175.357 174.900 0.251 0.000 0.977 205 G CA -0.064 45.103 45.100 0.112 0.000 0.641 205 G HN 0.761 nan 8.290 nan 0.000 0.533 206 C N 1.951 121.418 119.300 0.279 0.000 2.520 206 C HA 0.703 5.172 4.460 0.015 0.000 0.376 206 C C 1.597 176.666 174.990 0.131 0.000 1.268 206 C CA 0.150 59.313 59.018 0.242 0.000 2.414 206 C CB 1.001 28.724 27.740 -0.029 0.000 2.521 206 C HN 0.976 nan 8.230 nan 0.000 0.618 207 S N 2.944 118.716 115.700 0.120 0.000 2.600 207 S HA 0.228 4.707 4.470 0.015 0.000 0.265 207 S C -1.511 172.978 174.600 -0.185 0.000 1.325 207 S CA -0.585 57.595 58.200 -0.033 0.000 1.002 207 S CB 0.478 63.409 63.200 -0.449 0.000 0.921 207 S HN 0.728 nan 8.310 nan 0.000 0.554 208 P HA 0.139 nan 4.420 nan 0.000 0.231 208 P C -0.145 177.143 177.300 -0.021 0.000 1.168 208 P CA 0.902 63.922 63.100 -0.133 0.000 0.779 208 P CB 0.186 31.868 31.700 -0.030 0.000 0.844 209 E N -0.318 119.910 120.200 0.047 0.000 2.320 209 E HA 0.399 4.758 4.350 0.015 0.000 0.264 209 E C -0.768 175.732 176.600 -0.166 0.000 0.923 209 E CA -0.948 55.407 56.400 -0.074 0.000 0.796 209 E CB 0.833 30.565 29.700 0.055 0.000 1.262 209 E HN -0.063 nan 8.360 nan 0.000 0.428 210 F N 1.995 121.936 119.950 -0.015 0.000 2.334 210 F HA 0.165 4.698 4.527 0.010 0.000 0.365 210 F C 0.222 175.920 175.800 -0.170 0.000 1.124 210 F CA -1.033 56.892 58.000 -0.126 0.000 1.166 210 F CB 0.357 39.228 39.000 -0.214 0.000 1.355 210 F HN 0.263 nan 8.300 nan 0.000 0.532 211 W N 4.639 125.739 121.300 -0.333 0.000 2.342 211 W HA 0.507 5.174 4.660 0.012 0.000 0.310 211 W C 0.375 176.680 176.519 -0.358 0.000 1.128 211 W CA -0.631 56.377 57.345 -0.561 0.000 1.322 211 W CB 1.180 30.004 29.460 -1.060 0.000 1.251 211 W HN 0.649 nan 8.180 nan 0.000 0.439 212 A N 5.940 128.446 122.820 -0.524 0.000 1.893 212 A HA -0.374 3.956 4.320 0.015 0.000 0.222 212 A C 2.197 179.202 177.584 -0.965 0.000 1.309 212 A CA 2.810 54.488 52.037 -0.597 0.000 0.681 212 A CB -0.973 17.729 19.000 -0.498 0.000 0.842 212 A HN 0.832 nan 8.150 nan 0.000 0.468 213 R N -0.104 119.480 120.500 -1.526 0.000 2.091 213 R HA -0.173 4.176 4.340 0.015 0.000 0.238 213 R C 2.512 178.172 176.300 -1.066 0.000 1.136 213 R CA 2.317 57.582 56.100 -1.392 0.000 0.959 213 R CB -0.403 29.068 30.300 -1.381 0.000 0.856 213 R HN 0.737 nan 8.270 nan 0.000 0.437 214 S N 0.300 115.385 115.700 -1.025 0.000 2.370 214 S HA -0.163 4.316 4.470 0.015 0.000 0.226 214 S C 2.033 176.584 174.600 -0.082 0.000 1.033 214 S CA 1.483 59.547 58.200 -0.226 0.000 1.011 214 S CB -0.528 62.626 63.200 -0.075 0.000 0.852 214 S HN 0.411 nan 8.310 nan 0.000 0.457 215 I N 2.245 122.683 120.570 -0.220 0.000 2.394 215 I HA -0.026 4.153 4.170 0.015 0.000 0.251 215 I C 2.869 178.939 176.117 -0.079 0.000 1.136 215 I CA 0.959 62.177 61.300 -0.137 0.000 1.425 215 I CB -0.976 36.910 38.000 -0.190 0.000 1.079 215 I HN 0.487 nan 8.210 nan 0.000 0.425 216 G N 0.310 108.972 108.800 -0.230 0.000 2.418 216 G HA2 -0.243 3.726 3.960 0.015 0.000 0.217 216 G HA3 -0.243 3.726 3.960 0.015 0.000 0.217 216 G C 1.403 176.141 174.900 -0.270 0.000 1.158 216 G CA 0.307 45.192 45.100 -0.358 0.000 0.771 216 G HN 0.422 nan 8.290 nan 0.000 0.545 217 W N -0.760 120.414 121.300 -0.210 0.000 2.363 217 W HA -0.014 4.655 4.660 0.015 0.000 0.296 217 W C 2.264 178.735 176.519 -0.080 0.000 1.212 217 W CA 0.380 57.606 57.345 -0.197 0.000 1.260 217 W CB -0.276 29.139 29.460 -0.075 0.000 1.131 217 W HN 0.240 nan 8.180 nan 0.000 0.530 218 Y N 1.051 121.401 120.300 0.083 0.000 2.114 218 Y HA -0.343 4.218 4.550 0.018 0.000 0.284 218 Y C 2.572 178.400 175.900 -0.120 0.000 1.143 218 Y CA 2.578 60.658 58.100 -0.034 0.000 1.135 218 Y CB -0.634 37.730 38.460 -0.159 0.000 0.980 218 Y HN -0.137 nan 8.280 nan 0.000 0.499 219 V N -1.319 118.645 119.914 0.084 0.000 2.515 219 V HA -0.303 3.826 4.120 0.015 0.000 0.250 219 V C 2.197 178.297 176.094 0.010 0.000 1.058 219 V CA 1.922 64.216 62.300 -0.010 0.000 1.064 219 V CB -1.016 30.749 31.823 -0.096 0.000 0.675 219 V HN 0.609 nan 8.190 nan 0.000 0.461 220 M N 1.077 120.693 119.600 0.027 0.000 2.086 220 M HA -0.165 4.325 4.480 0.015 0.000 0.261 220 M C 2.351 178.708 176.300 0.096 0.000 1.067 220 M CA 2.469 57.819 55.300 0.084 0.000 1.116 220 M CB -0.230 32.302 32.600 -0.112 0.000 1.348 220 M HN 0.461 nan 8.290 nan 0.000 0.407 221 S N 1.283 117.013 115.700 0.051 0.000 2.353 221 S HA -0.152 4.327 4.470 0.015 0.000 0.222 221 S C 1.789 176.288 174.600 -0.169 0.000 1.035 221 S CA 1.744 59.941 58.200 -0.004 0.000 1.025 221 S CB -0.677 62.459 63.200 -0.106 0.000 0.902 221 S HN 0.538 nan 8.310 nan 0.000 0.440 222 L N 1.192 122.257 121.223 -0.263 0.000 2.042 222 L HA -0.182 4.167 4.340 0.015 0.000 0.210 222 L C 2.809 179.594 176.870 -0.142 0.000 1.076 222 L CA 1.317 55.949 54.840 -0.348 0.000 0.749 222 L CB -0.805 41.099 42.059 -0.258 0.000 0.893 222 L HN 0.341 nan 8.230 nan 0.000 0.432 223 A N -0.447 122.368 122.820 -0.009 0.000 1.972 223 A HA -0.215 4.114 4.320 0.015 0.000 0.219 223 A C 1.882 179.588 177.584 0.203 0.000 1.169 223 A CA 2.031 54.144 52.037 0.127 0.000 0.635 223 A CB -0.363 18.718 19.000 0.135 0.000 0.810 223 A HN 0.378 nan 8.150 nan 0.000 0.446 224 D N -1.026 119.474 120.400 0.166 0.000 2.277 224 D HA 0.060 4.709 4.640 0.015 0.000 0.209 224 D C 1.977 178.353 176.300 0.127 0.000 0.970 224 D CA 0.798 54.909 54.000 0.185 0.000 0.874 224 D CB -0.193 40.732 40.800 0.208 0.000 0.982 224 D HN 0.455 nan 8.370 nan 0.000 0.504 225 M N 0.004 119.630 119.600 0.044 0.000 2.419 225 M HA 0.055 4.544 4.480 0.015 0.000 0.264 225 M C 2.030 178.467 176.300 0.228 0.000 1.082 225 M CA 0.486 55.827 55.300 0.070 0.000 1.119 225 M CB 0.154 32.660 32.600 -0.156 0.000 1.398 225 M HN -0.043 nan 8.290 nan 0.000 0.453 226 I N 1.234 121.923 120.570 0.198 0.000 2.151 226 I HA -0.326 3.853 4.170 0.015 0.000 0.243 226 I C 2.517 178.733 176.117 0.164 0.000 1.080 226 I CA 1.818 63.234 61.300 0.193 0.000 1.339 226 I CB -0.546 37.372 38.000 -0.136 0.000 1.039 226 I HN 0.418 nan 8.210 nan 0.000 0.409 227 E N 0.676 120.996 120.200 0.199 0.000 2.409 227 E HA -0.194 4.165 4.350 0.015 0.000 0.198 227 E C 1.425 178.091 176.600 0.111 0.000 1.024 227 E CA 0.806 57.304 56.400 0.164 0.000 0.861 227 E CB -0.160 29.642 29.700 0.170 0.000 0.788 227 E HN 0.495 nan 8.360 nan 0.000 0.521 228 E N 0.766 121.042 120.200 0.127 0.000 2.385 228 E HA 0.111 4.470 4.350 0.015 0.000 0.194 228 E C 0.842 177.515 176.600 0.120 0.000 1.013 228 E CA 0.088 56.569 56.400 0.136 0.000 0.866 228 E CB 0.172 29.971 29.700 0.164 0.000 0.832 228 E HN 0.363 nan 8.360 nan 0.000 0.500 229 L N 2.085 123.303 121.223 -0.009 0.000 2.464 229 L HA 0.129 4.478 4.340 0.015 0.000 0.264 229 L C -1.986 174.694 176.870 -0.318 0.000 1.199 229 L CA -1.701 52.929 54.840 -0.349 0.000 0.818 229 L CB -0.157 41.665 42.059 -0.396 0.000 1.102 229 L HN -0.188 nan 8.230 nan 0.000 0.473 230 P HA 0.070 nan 4.420 nan 0.000 0.270 230 P C -1.098 176.142 177.300 -0.099 0.000 1.223 230 P CA -0.330 62.629 63.100 -0.234 0.000 0.785 230 P CB 0.414 31.969 31.700 -0.243 0.000 0.923 231 K N 1.801 122.172 120.400 -0.049 0.000 2.382 231 K HA 0.040 4.369 4.320 0.015 0.000 0.275 231 K C 0.623 177.210 176.600 -0.023 0.000 1.009 231 K CA 0.218 56.493 56.287 -0.020 0.000 0.970 231 K CB 0.056 32.551 32.500 -0.008 0.000 0.934 231 K HN 0.374 nan 8.250 nan 0.000 0.479 232 K N -0.373 120.020 120.400 -0.012 0.000 3.547 232 K HA -0.227 4.102 4.320 0.015 0.000 0.309 232 K C 0.109 176.678 176.600 -0.051 0.000 1.324 232 K CA 0.754 57.024 56.287 -0.028 0.000 0.988 232 K CB -1.272 31.203 32.500 -0.042 0.000 1.261 232 K HN 0.711 nan 8.250 nan 0.000 0.444 233 H N 1.585 120.569 119.070 -0.143 0.000 3.001 233 H HA -0.005 4.560 4.556 0.015 0.000 0.334 233 H C -1.745 173.476 175.328 -0.177 0.000 1.034 233 H CA -0.674 55.258 56.048 -0.194 0.000 1.420 233 H CB 1.084 30.672 29.762 -0.291 0.000 1.405 233 H HN -0.136 nan 8.280 nan 0.000 0.593 234 P HA -0.136 nan 4.420 nan 0.000 0.216 234 P C 0.695 177.948 177.300 -0.079 0.000 1.150 234 P CA 1.534 64.522 63.100 -0.186 0.000 0.843 234 P CB 0.317 31.851 31.700 -0.276 0.000 0.787 235 N N -1.444 117.252 118.700 -0.007 0.000 2.521 235 N HA 0.009 4.758 4.740 0.015 0.000 0.188 235 N C 1.515 176.824 175.510 -0.335 0.000 1.146 235 N CA 0.258 53.061 53.050 -0.412 0.000 0.893 235 N CB -0.302 37.523 38.487 -1.104 0.000 0.975 235 N HN 0.080 nan 8.380 nan 0.000 0.451 236 R N -0.627 119.807 120.500 -0.109 0.000 2.092 236 R HA -0.088 4.261 4.340 0.015 0.000 0.231 236 R C 1.791 178.085 176.300 -0.011 0.000 1.119 236 R CA 1.015 57.090 56.100 -0.043 0.000 0.970 236 R CB -0.212 30.093 30.300 0.008 0.000 0.864 236 R HN 0.455 nan 8.270 nan 0.000 0.440 237 H N 0.182 119.216 119.070 -0.060 0.000 2.384 237 H HA 0.020 4.585 4.556 0.015 0.000 0.300 237 H C 1.930 177.249 175.328 -0.015 0.000 1.057 237 H CA 1.224 57.255 56.048 -0.029 0.000 1.370 237 H CB 0.295 30.040 29.762 -0.028 0.000 1.417 237 H HN -0.060 nan 8.280 nan 0.000 0.527 238 V N 0.397 120.360 119.914 0.083 0.000 2.295 238 V HA -0.254 3.875 4.120 0.015 0.000 0.246 238 V C 2.395 178.576 176.094 0.144 0.000 1.049 238 V CA 1.697 64.042 62.300 0.076 0.000 1.024 238 V CB -0.655 31.155 31.823 -0.022 0.000 0.648 238 V HN 0.474 nan 8.190 nan 0.000 0.447 239 W N 0.609 121.888 121.300 -0.034 0.000 2.436 239 W HA -0.014 4.655 4.660 0.015 0.000 0.284 239 W C 2.477 178.896 176.519 -0.165 0.000 1.225 239 W CA 1.140 58.440 57.345 -0.075 0.000 1.271 239 W CB -0.676 28.727 29.460 -0.094 0.000 1.114 239 W HN 0.276 nan 8.180 nan 0.000 0.559 240 K N 0.756 121.138 120.400 -0.030 0.000 2.025 240 K HA -0.187 4.142 4.320 0.015 0.000 0.207 240 K C 1.927 178.466 176.600 -0.102 0.000 1.049 240 K CA 1.517 57.702 56.287 -0.171 0.000 0.933 240 K CB -0.620 31.752 32.500 -0.213 0.000 0.714 240 K HN -0.041 nan 8.250 nan 0.000 0.438 241 N N -0.144 118.477 118.700 -0.131 0.000 2.188 241 N HA -0.123 4.626 4.740 0.015 0.000 0.184 241 N C 1.256 176.769 175.510 0.006 0.000 1.018 241 N CA 1.705 54.704 53.050 -0.085 0.000 0.858 241 N CB -0.051 38.374 38.487 -0.103 0.000 0.989 241 N HN 0.198 nan 8.380 nan 0.000 0.426 242 T N 1.775 116.368 114.554 0.064 0.000 2.746 242 T HA -0.124 4.235 4.350 0.015 0.000 0.267 242 T C 1.923 176.638 174.700 0.026 0.000 1.039 242 T CA 0.776 62.939 62.100 0.105 0.000 1.142 242 T CB -0.295 68.707 68.868 0.224 0.000 0.866 242 T HN 0.144 nan 8.240 nan 0.000 0.444 243 L N 1.298 122.518 121.223 -0.006 0.000 2.017 243 L HA -0.099 4.250 4.340 0.015 0.000 0.208 243 L C 2.453 179.272 176.870 -0.085 0.000 1.073 243 L CA 1.759 56.559 54.840 -0.066 0.000 0.745 243 L CB -0.798 41.219 42.059 -0.070 0.000 0.894 243 L HN 0.259 nan 8.230 nan 0.000 0.432 244 Q N -0.651 119.121 119.800 -0.046 0.000 2.096 244 Q HA -0.231 4.118 4.340 0.015 0.000 0.204 244 Q C 1.837 177.822 176.000 -0.024 0.000 0.982 244 Q CA 1.880 57.667 55.803 -0.027 0.000 0.850 244 Q CB -0.282 28.465 28.738 0.014 0.000 0.901 244 Q HN 0.558 nan 8.270 nan 0.000 0.422 245 D N 0.164 120.555 120.400 -0.015 0.000 2.117 245 D HA -0.101 4.548 4.640 0.015 0.000 0.198 245 D C 1.870 178.139 176.300 -0.053 0.000 0.982 245 D CA 1.135 55.130 54.000 -0.008 0.000 0.828 245 D CB -0.111 40.703 40.800 0.023 0.000 0.967 245 D HN 0.242 nan 8.370 nan 0.000 0.464 246 M N -0.001 119.535 119.600 -0.106 0.000 2.117 246 M HA -0.117 4.372 4.480 0.015 0.000 0.262 246 M C 1.935 178.080 176.300 -0.259 0.000 1.065 246 M CA 0.874 56.042 55.300 -0.220 0.000 1.114 246 M CB -0.027 32.359 32.600 -0.355 0.000 1.361 246 M HN 0.002 nan 8.290 nan 0.000 0.408 247 I N 0.654 121.073 120.570 -0.251 0.000 2.226 247 I HA -0.278 3.902 4.170 0.015 0.000 0.245 247 I C 2.385 178.396 176.117 -0.178 0.000 1.100 247 I CA 1.556 62.666 61.300 -0.318 0.000 1.374 247 I CB -1.262 36.474 38.000 -0.440 0.000 1.057 247 I HN 0.386 nan 8.210 nan 0.000 0.413 248 K N 1.027 121.396 120.400 -0.051 0.000 2.063 248 K HA -0.161 4.168 4.320 0.015 0.000 0.208 248 K C 2.232 178.832 176.600 -0.001 0.000 1.048 248 K CA 1.945 58.274 56.287 0.069 0.000 0.928 248 K CB 0.085 32.630 32.500 0.075 0.000 0.713 248 K HN 0.147 nan 8.250 nan 0.000 0.442 249 S N 1.163 116.832 115.700 -0.053 0.000 2.356 249 S HA -0.113 4.366 4.470 0.015 0.000 0.223 249 S C 1.947 176.544 174.600 -0.005 0.000 1.032 249 S CA 1.499 59.672 58.200 -0.045 0.000 1.005 249 S CB -0.277 62.877 63.200 -0.076 0.000 0.867 249 S HN 0.292 nan 8.310 nan 0.000 0.449 250 I N 1.074 121.562 120.570 -0.136 0.000 2.226 250 I HA -0.224 3.955 4.170 0.015 0.000 0.245 250 I C 2.234 178.426 176.117 0.125 0.000 1.100 250 I CA 0.831 62.006 61.300 -0.208 0.000 1.374 250 I CB -0.494 37.044 38.000 -0.771 0.000 1.057 250 I HN 0.341 nan 8.210 nan 0.000 0.413 251 C N 0.229 119.599 119.300 0.116 0.000 2.419 251 C HA -0.122 4.347 4.460 0.015 0.000 0.283 251 C C 2.858 177.940 174.990 0.152 0.000 1.373 251 C CA 0.568 59.763 59.018 0.295 0.000 1.781 251 C CB -1.386 26.527 27.740 0.288 0.000 1.886 251 C HN 0.444 nan 8.230 nan 0.000 0.520 252 R N -0.416 120.072 120.500 -0.021 0.000 2.193 252 R HA -0.117 4.232 4.340 0.015 0.000 0.229 252 R C 0.925 177.000 176.300 -0.376 0.000 1.110 252 R CA 1.462 57.408 56.100 -0.256 0.000 0.988 252 R CB -0.147 29.884 30.300 -0.450 0.000 0.871 252 R HN 0.611 nan 8.270 nan 0.000 0.458 253 Y N 0.102 120.482 120.300 0.133 0.000 2.485 253 Y HA 0.186 4.741 4.550 0.009 0.000 0.260 253 Y C 0.339 176.273 175.900 0.057 0.000 1.173 253 Y CA -0.371 57.816 58.100 0.146 0.000 1.252 253 Y CB 0.040 38.623 38.460 0.205 0.000 1.123 253 Y HN 0.095 nan 8.280 nan 0.000 0.524 254 Q N 1.786 121.575 119.800 -0.017 0.000 2.330 254 Q HA -0.043 4.306 4.340 0.015 0.000 0.279 254 Q C -0.567 175.210 176.000 -0.372 0.000 1.024 254 Q CA -0.202 55.193 55.803 -0.681 0.000 0.900 254 Q CB 0.556 28.936 28.738 -0.596 0.000 1.221 254 Q HN 0.229 nan 8.270 nan 0.000 0.396 255 D N 2.885 123.021 120.400 -0.441 0.000 2.382 255 D HA -0.031 4.618 4.640 0.015 0.000 0.259 255 D C 0.888 177.080 176.300 -0.179 0.000 1.224 255 D CA 0.327 54.214 54.000 -0.189 0.000 0.894 255 D CB 0.821 41.471 40.800 -0.250 0.000 1.127 255 D HN 0.594 nan 8.370 nan 0.000 0.487 256 K N 3.389 123.735 120.400 -0.089 0.000 2.063 256 K HA -0.243 4.087 4.320 0.015 0.000 0.208 256 K C 1.520 178.081 176.600 -0.066 0.000 1.048 256 K CA 1.387 57.630 56.287 -0.073 0.000 0.928 256 K CB 0.118 32.596 32.500 -0.038 0.000 0.713 256 K HN 0.650 nan 8.250 nan 0.000 0.442 257 E N -0.466 119.697 120.200 -0.060 0.000 2.046 257 E HA -0.131 4.228 4.350 0.015 0.000 0.190 257 E C 1.618 178.175 176.600 -0.072 0.000 0.982 257 E CA 1.747 58.115 56.400 -0.052 0.000 0.800 257 E CB 0.101 29.773 29.700 -0.047 0.000 0.756 257 E HN 0.511 nan 8.360 nan 0.000 0.449 258 T N -4.113 110.348 114.554 -0.155 0.000 3.015 258 T HA 0.291 4.650 4.350 0.015 0.000 0.250 258 T C 1.491 176.120 174.700 -0.119 0.000 1.057 258 T CA 0.622 62.620 62.100 -0.171 0.000 1.066 258 T CB 0.721 69.358 68.868 -0.385 0.000 0.959 258 T HN 0.347 nan 8.240 nan 0.000 0.488 259 G N 1.311 109.982 108.800 -0.215 0.000 2.179 259 G HA2 -0.192 3.777 3.960 0.015 0.000 0.260 259 G HA3 -0.192 3.777 3.960 0.015 0.000 0.260 259 G C -0.043 174.560 174.900 -0.494 0.000 0.977 259 G CA 0.395 45.322 45.100 -0.288 0.000 0.641 259 G HN 0.628 nan 8.290 nan 0.000 0.533 260 L N -1.228 119.728 121.223 -0.446 0.000 2.492 260 L HA 0.758 5.107 4.340 0.015 0.000 0.263 260 L C 0.633 177.169 176.870 -0.557 0.000 1.062 260 L CA -1.416 53.200 54.840 -0.374 0.000 0.817 260 L CB 0.771 42.732 42.059 -0.163 0.000 1.441 260 L HN 0.103 nan 8.230 nan 0.000 0.493 261 W N -0.875 120.342 121.300 -0.139 0.000 2.781 261 W HA 0.414 5.081 4.660 0.012 0.000 0.345 261 W C -0.860 175.500 176.519 -0.265 0.000 1.085 261 W CA -0.659 56.626 57.345 -0.099 0.000 1.198 261 W CB 1.456 30.995 29.460 0.132 0.000 1.423 261 W HN 0.247 nan 8.180 nan 0.000 0.532 262 Y N 0.742 121.125 120.300 0.138 0.000 2.307 262 Y HA -0.051 4.512 4.550 0.021 0.000 0.324 262 Y C 1.681 177.464 175.900 -0.194 0.000 1.238 262 Y CA 0.092 58.161 58.100 -0.051 0.000 1.280 262 Y CB 0.859 39.303 38.460 -0.028 0.000 1.248 262 Y HN 0.415 nan 8.280 nan 0.000 0.508 263 Q N 1.311 120.919 119.800 -0.321 0.000 2.118 263 Q HA -0.156 4.193 4.340 0.015 0.000 0.211 263 Q C -0.220 175.654 176.000 -0.210 0.000 0.998 263 Q CA 1.846 57.346 55.803 -0.505 0.000 0.872 263 Q CB -0.078 27.999 28.738 -1.101 0.000 0.925 263 Q HN 0.496 nan 8.270 nan 0.000 0.414 264 I N 1.444 121.944 120.570 -0.116 0.000 2.337 264 I HA 0.046 4.225 4.170 0.015 0.000 0.285 264 I C 1.048 177.195 176.117 0.051 0.000 1.041 264 I CA -0.338 60.953 61.300 -0.014 0.000 1.199 264 I CB 0.771 38.833 38.000 0.103 0.000 1.370 264 I HN 0.059 nan 8.210 nan 0.000 0.470 265 V N 5.336 125.267 119.914 0.029 0.000 2.277 265 V HA -0.292 3.837 4.120 0.015 0.000 0.253 265 V C 1.815 177.814 176.094 -0.159 0.000 1.067 265 V CA 2.452 64.757 62.300 0.009 0.000 1.047 265 V CB -0.638 31.123 31.823 -0.104 0.000 0.649 265 V HN 0.821 nan 8.190 nan 0.000 0.447 266 D N -0.653 119.579 120.400 -0.280 0.000 2.328 266 D HA -0.021 4.628 4.640 0.015 0.000 0.221 266 D C 0.942 177.198 176.300 -0.074 0.000 1.072 266 D CA 0.198 53.947 54.000 -0.420 0.000 0.850 266 D CB -0.121 40.450 40.800 -0.382 0.000 0.922 266 D HN 0.441 nan 8.370 nan 0.000 0.516 267 K N 0.333 120.704 120.400 -0.049 0.000 3.084 267 K HA 0.307 4.636 4.320 0.015 0.000 0.210 267 K C 1.305 177.776 176.600 -0.215 0.000 1.137 267 K CA -0.277 55.975 56.287 -0.058 0.000 1.010 267 K CB 1.127 33.640 32.500 0.023 0.000 0.806 267 K HN 0.044 nan 8.250 nan 0.000 0.460 268 G N 0.714 109.246 108.800 -0.446 0.000 2.535 268 G HA2 -0.218 3.751 3.960 0.015 0.000 0.218 268 G HA3 -0.218 3.751 3.960 0.015 0.000 0.218 268 G C 0.730 175.257 174.900 -0.621 0.000 1.122 268 G CA 0.751 45.129 45.100 -1.202 0.000 0.769 268 G HN 0.259 nan 8.290 nan 0.000 0.549 269 D N -0.346 119.897 120.400 -0.260 0.000 2.323 269 D HA 0.059 4.708 4.640 0.015 0.000 0.209 269 D C 1.320 177.581 176.300 -0.065 0.000 0.973 269 D CA 0.098 54.027 54.000 -0.118 0.000 0.874 269 D CB 0.192 40.957 40.800 -0.057 0.000 0.930 269 D HN 0.168 nan 8.370 nan 0.000 0.521 270 R N 0.699 121.164 120.500 -0.058 0.000 2.401 270 R HA 0.102 4.451 4.340 0.015 0.000 0.299 270 R C 1.361 177.705 176.300 0.074 0.000 1.064 270 R CA 0.071 56.187 56.100 0.027 0.000 1.000 270 R CB 0.990 31.342 30.300 0.088 0.000 0.973 270 R HN 0.119 nan 8.270 nan 0.000 0.438 271 S N 1.187 116.939 115.700 0.087 0.000 2.442 271 S HA -0.145 4.334 4.470 0.015 0.000 0.236 271 S C 1.046 175.741 174.600 0.159 0.000 1.007 271 S CA 1.306 59.571 58.200 0.108 0.000 0.965 271 S CB -0.061 63.188 63.200 0.082 0.000 0.773 271 S HN 0.736 nan 8.310 nan 0.000 0.504 272 D N 0.375 120.894 120.400 0.199 0.000 2.339 272 D HA 0.150 4.799 4.640 0.015 0.000 0.217 272 D C 0.409 176.917 176.300 0.347 0.000 1.050 272 D CA -0.243 53.904 54.000 0.244 0.000 0.856 272 D CB -0.558 40.384 40.800 0.236 0.000 0.922 272 D HN 0.269 nan 8.370 nan 0.000 0.518 273 N N 0.757 119.650 118.700 0.321 0.000 2.413 273 N HA 0.338 5.087 4.740 0.015 0.000 0.266 273 N C -0.630 175.178 175.510 0.496 0.000 1.238 273 N CA -0.401 52.824 53.050 0.291 0.000 0.972 273 N CB 0.886 39.456 38.487 0.138 0.000 1.210 273 N HN 0.220 nan 8.380 nan 0.000 0.547 274 W N 0.489 121.972 121.300 0.304 0.000 3.146 274 W HA 0.378 5.048 4.660 0.016 0.000 0.319 274 W C -1.648 174.972 176.519 0.168 0.000 1.258 274 W CA -0.740 56.755 57.345 0.250 0.000 1.189 274 W CB 0.052 29.578 29.460 0.110 0.000 1.412 274 W HN 0.151 nan 8.180 nan 0.000 0.567 275 L N 2.720 124.024 121.223 0.134 0.000 2.361 275 L HA 0.196 4.545 4.340 0.015 0.000 0.278 275 L C 0.688 177.603 176.870 0.075 0.000 1.113 275 L CA 0.463 55.198 54.840 -0.175 0.000 0.849 275 L CB 0.500 42.396 42.059 -0.272 0.000 1.155 275 L HN 0.282 nan 8.230 nan 0.000 0.452 276 E N 1.829 121.984 120.200 -0.075 0.000 2.179 276 E HA 0.235 4.595 4.350 0.015 0.000 0.275 276 E C 0.039 176.624 176.600 -0.026 0.000 0.945 276 E CA -0.216 56.175 56.400 -0.015 0.000 0.792 276 E CB 1.996 31.516 29.700 -0.299 0.000 1.125 276 E HN 0.580 nan 8.360 nan 0.000 0.397 277 S N 1.936 117.661 115.700 0.043 0.000 2.377 277 S HA -0.142 4.338 4.470 0.015 0.000 0.223 277 S C 1.835 176.396 174.600 -0.065 0.000 1.030 277 S CA 1.363 59.575 58.200 0.021 0.000 0.970 277 S CB -0.072 63.172 63.200 0.073 0.000 0.830 277 S HN 0.689 nan 8.310 nan 0.000 0.473 278 S N 1.999 117.629 115.700 -0.117 0.000 2.356 278 S HA -0.047 4.432 4.470 0.015 0.000 0.223 278 S C 2.141 176.434 174.600 -0.512 0.000 1.032 278 S CA 1.264 59.319 58.200 -0.242 0.000 1.005 278 S CB -1.275 61.797 63.200 -0.213 0.000 0.867 278 S HN 0.493 nan 8.310 nan 0.000 0.449 279 G N 1.235 109.650 108.800 -0.642 0.000 2.418 279 G HA2 -0.134 3.835 3.960 0.015 0.000 0.217 279 G HA3 -0.134 3.835 3.960 0.015 0.000 0.217 279 G C 1.627 175.837 174.900 -1.149 0.000 1.158 279 G CA 1.008 45.498 45.100 -1.016 0.000 0.771 279 G HN 0.576 nan 8.290 nan 0.000 0.545 280 S N -0.252 115.114 115.700 -0.557 0.000 2.370 280 S HA -0.185 4.294 4.470 0.015 0.000 0.226 280 S C 2.433 176.909 174.600 -0.206 0.000 1.033 280 S CA 1.339 59.435 58.200 -0.173 0.000 1.011 280 S CB -0.539 62.766 63.200 0.175 0.000 0.852 280 S HN 0.526 nan 8.310 nan 0.000 0.457 281 C N 1.233 120.408 119.300 -0.208 0.000 2.440 281 C HA 0.071 4.540 4.460 0.015 0.000 0.278 281 C C 2.466 177.317 174.990 -0.230 0.000 1.295 281 C CA 0.333 59.261 59.018 -0.150 0.000 1.738 281 C CB -1.496 26.197 27.740 -0.079 0.000 1.987 281 C HN 0.527 nan 8.230 nan 0.000 0.492 282 L N -0.590 120.365 121.223 -0.448 0.000 2.093 282 L HA -0.149 4.200 4.340 0.015 0.000 0.208 282 L C 2.533 179.247 176.870 -0.260 0.000 1.085 282 L CA 1.488 56.060 54.840 -0.446 0.000 0.755 282 L CB -0.645 40.966 42.059 -0.748 0.000 0.904 282 L HN 0.317 nan 8.230 nan 0.000 0.435 283 Y N -0.693 119.358 120.300 -0.414 0.000 2.200 283 Y HA -0.163 4.396 4.550 0.015 0.000 0.290 283 Y C 2.574 178.285 175.900 -0.315 0.000 1.137 283 Y CA 0.679 58.471 58.100 -0.513 0.000 1.163 283 Y CB -0.823 37.014 38.460 -1.040 0.000 0.988 283 Y HN 0.116 nan 8.280 nan 0.000 0.518 284 M N -1.624 117.947 119.600 -0.049 0.000 2.108 284 M HA -0.274 4.215 4.480 0.015 0.000 0.261 284 M C 2.125 178.401 176.300 -0.039 0.000 1.066 284 M CA 2.061 57.364 55.300 0.003 0.000 1.107 284 M CB -0.702 31.913 32.600 0.025 0.000 1.356 284 M HN 0.295 nan 8.290 nan 0.000 0.406 285 Y N 0.752 120.971 120.300 -0.134 0.000 2.145 285 Y HA -0.238 4.320 4.550 0.015 0.000 0.286 285 Y C 2.384 178.225 175.900 -0.099 0.000 1.145 285 Y CA 1.845 59.873 58.100 -0.121 0.000 1.148 285 Y CB -0.395 37.985 38.460 -0.133 0.000 0.981 285 Y HN 0.168 nan 8.280 nan 0.000 0.507 286 A N 0.372 123.204 122.820 0.020 0.000 1.902 286 A HA -0.164 4.165 4.320 0.015 0.000 0.217 286 A C 2.276 179.763 177.584 -0.162 0.000 1.181 286 A CA 1.967 53.974 52.037 -0.051 0.000 0.623 286 A CB -1.112 17.875 19.000 -0.022 0.000 0.818 286 A HN 0.601 nan 8.150 nan 0.000 0.443 287 I N -0.426 120.042 120.570 -0.171 0.000 2.202 287 I HA -0.253 3.926 4.170 0.015 0.000 0.242 287 I C 3.001 179.021 176.117 -0.163 0.000 1.091 287 I CA 1.034 62.220 61.300 -0.190 0.000 1.368 287 I CB -0.392 37.524 38.000 -0.139 0.000 1.058 287 I HN 0.357 nan 8.210 nan 0.000 0.410 288 A N 0.890 123.601 122.820 -0.182 0.000 1.877 288 A HA -0.277 4.052 4.320 0.015 0.000 0.216 288 A C 2.279 179.710 177.584 -0.254 0.000 1.186 288 A CA 2.162 54.082 52.037 -0.195 0.000 0.620 288 A CB -0.520 18.348 19.000 -0.220 0.000 0.822 288 A HN 0.273 nan 8.150 nan 0.000 0.443 289 K N -0.038 120.128 120.400 -0.390 0.000 2.032 289 K HA -0.073 4.256 4.320 0.015 0.000 0.209 289 K C 1.907 178.374 176.600 -0.221 0.000 1.048 289 K CA 1.972 58.037 56.287 -0.371 0.000 0.927 289 K CB -1.033 31.154 32.500 -0.522 0.000 0.712 289 K HN 0.308 nan 8.250 nan 0.000 0.441 290 G N 0.689 109.405 108.800 -0.140 0.000 2.418 290 G HA2 -0.200 3.769 3.960 0.015 0.000 0.217 290 G HA3 -0.200 3.769 3.960 0.015 0.000 0.217 290 G C 1.613 176.425 174.900 -0.146 0.000 1.158 290 G CA 1.131 46.201 45.100 -0.049 0.000 0.771 290 G HN 0.344 nan 8.290 nan 0.000 0.545 291 I N 0.912 121.408 120.570 -0.123 0.000 2.202 291 I HA -0.155 4.024 4.170 0.015 0.000 0.242 291 I C 2.501 178.531 176.117 -0.145 0.000 1.091 291 I CA 0.828 62.074 61.300 -0.090 0.000 1.368 291 I CB -0.279 37.695 38.000 -0.044 0.000 1.058 291 I HN 0.060 nan 8.210 nan 0.000 0.410 292 N N 1.103 119.698 118.700 -0.174 0.000 2.104 292 N HA -0.162 4.587 4.740 0.015 0.000 0.190 292 N C 1.617 176.984 175.510 -0.237 0.000 1.024 292 N CA 1.214 54.158 53.050 -0.177 0.000 0.853 292 N CB -0.226 38.159 38.487 -0.170 0.000 1.008 292 N HN 0.281 nan 8.380 nan 0.000 0.424 293 K N -0.378 119.785 120.400 -0.395 0.000 2.426 293 K HA 0.148 4.477 4.320 0.015 0.000 0.193 293 K C 0.982 177.217 176.600 -0.607 0.000 1.028 293 K CA 0.460 56.386 56.287 -0.602 0.000 1.047 293 K CB 0.060 31.888 32.500 -1.121 0.000 0.821 293 K HN 0.311 nan 8.250 nan 0.000 0.513 294 G N 1.181 109.735 108.800 -0.409 0.000 2.141 294 G HA2 -0.277 3.692 3.960 0.015 0.000 0.242 294 G HA3 -0.277 3.692 3.960 0.015 0.000 0.242 294 G C 0.463 175.321 174.900 -0.069 0.000 0.982 294 G CA 0.198 45.181 45.100 -0.195 0.000 0.662 294 G HN 0.220 nan 8.290 nan 0.000 0.527 295 Y N -0.283 120.009 120.300 -0.012 0.000 2.475 295 Y HA 0.478 5.037 4.550 0.015 0.000 0.289 295 Y C 1.736 177.630 175.900 -0.009 0.000 1.121 295 Y CA 0.191 58.283 58.100 -0.014 0.000 1.257 295 Y CB 0.076 38.522 38.460 -0.023 0.000 1.026 295 Y HN 0.324 nan 8.280 nan 0.000 0.555 296 L N -0.121 121.172 121.223 0.117 0.000 2.354 296 L HA 0.306 4.655 4.340 0.015 0.000 0.269 296 L C -0.169 176.793 176.870 0.153 0.000 1.005 296 L CA -1.117 53.799 54.840 0.126 0.000 0.819 296 L CB 1.671 43.748 42.059 0.030 0.000 1.311 296 L HN -0.110 nan 8.230 nan 0.000 0.423 297 D N 1.655 122.189 120.400 0.222 0.000 2.455 297 D HA -0.002 4.647 4.640 0.015 0.000 0.241 297 D C 0.893 177.272 176.300 0.132 0.000 1.138 297 D CA 0.057 54.131 54.000 0.124 0.000 0.877 297 D CB 1.155 41.985 40.800 0.050 0.000 1.187 297 D HN 0.472 nan 8.370 nan 0.000 0.451 298 R N 2.886 123.418 120.500 0.053 0.000 2.293 298 R HA -0.111 4.239 4.340 0.015 0.000 0.219 298 R C 1.771 178.086 176.300 0.026 0.000 1.091 298 R CA 0.814 56.938 56.100 0.039 0.000 1.004 298 R CB -0.177 30.126 30.300 0.005 0.000 0.865 298 R HN 0.410 nan 8.270 nan 0.000 0.469 299 A N 0.538 123.341 122.820 -0.028 0.000 2.125 299 A HA -0.156 4.174 4.320 0.015 0.000 0.219 299 A C 1.255 178.777 177.584 -0.104 0.000 1.156 299 A CA 0.887 52.865 52.037 -0.098 0.000 0.671 299 A CB -0.473 18.419 19.000 -0.180 0.000 0.794 299 A HN 0.287 nan 8.150 nan 0.000 0.459 300 Y N 0.067 120.366 120.300 -0.001 0.000 2.639 300 Y HA -0.085 4.474 4.550 0.014 0.000 0.297 300 Y C 2.164 178.075 175.900 0.019 0.000 1.151 300 Y CA 0.993 59.099 58.100 0.011 0.000 1.335 300 Y CB -0.267 38.196 38.460 0.005 0.000 0.994 300 Y HN 0.598 nan 8.280 nan 0.000 0.548 301 E N -0.271 120.007 120.200 0.131 0.000 2.118 301 E HA -0.208 4.151 4.350 0.015 0.000 0.195 301 E C 1.661 178.314 176.600 0.088 0.000 0.992 301 E CA 1.819 58.272 56.400 0.088 0.000 0.804 301 E CB 0.042 29.768 29.700 0.044 0.000 0.741 301 E HN 0.365 nan 8.360 nan 0.000 0.458 302 T N -0.100 114.494 114.554 0.066 0.000 2.777 302 T HA -0.119 4.240 4.350 0.015 0.000 0.266 302 T C 1.872 176.625 174.700 0.087 0.000 1.040 302 T CA 1.641 63.776 62.100 0.059 0.000 1.141 302 T CB -0.469 68.411 68.868 0.021 0.000 0.868 302 T HN 0.226 nan 8.240 nan 0.000 0.444 303 T N 2.428 117.053 114.554 0.118 0.000 2.720 303 T HA -0.068 4.291 4.350 0.015 0.000 0.268 303 T C 1.893 176.707 174.700 0.190 0.000 1.037 303 T CA 0.976 63.172 62.100 0.160 0.000 1.144 303 T CB -0.481 68.549 68.868 0.271 0.000 0.864 303 T HN 0.119 nan 8.240 nan 0.000 0.444 304 L N 0.908 122.246 121.223 0.192 0.000 2.017 304 L HA 0.035 4.384 4.340 0.015 0.000 0.208 304 L C 2.124 179.102 176.870 0.180 0.000 1.073 304 L CA 1.649 56.595 54.840 0.176 0.000 0.745 304 L CB -0.655 41.471 42.059 0.111 0.000 0.894 304 L HN 0.261 nan 8.230 nan 0.000 0.432 305 L N -0.719 120.605 121.223 0.170 0.000 2.141 305 L HA -0.180 4.169 4.340 0.015 0.000 0.209 305 L C 2.592 179.584 176.870 0.203 0.000 1.094 305 L CA 1.271 56.247 54.840 0.227 0.000 0.763 305 L CB -0.605 41.567 42.059 0.189 0.000 0.908 305 L HN 0.326 nan 8.230 nan 0.000 0.437 306 K N 0.645 121.123 120.400 0.130 0.000 2.057 306 K HA -0.156 4.174 4.320 0.015 0.000 0.206 306 K C 2.197 178.840 176.600 0.072 0.000 1.050 306 K CA 1.254 57.585 56.287 0.074 0.000 0.935 306 K CB -0.049 32.466 32.500 0.024 0.000 0.715 306 K HN 0.241 nan 8.250 nan 0.000 0.439 307 A N 0.486 123.370 122.820 0.106 0.000 1.902 307 A HA -0.206 4.123 4.320 0.015 0.000 0.217 307 A C 2.065 179.759 177.584 0.183 0.000 1.181 307 A CA 1.451 53.565 52.037 0.127 0.000 0.623 307 A CB -0.929 18.245 19.000 0.291 0.000 0.818 307 A HN 0.571 nan 8.150 nan 0.000 0.443 308 Y N 0.528 120.864 120.300 0.060 0.000 2.128 308 Y HA -0.268 4.290 4.550 0.015 0.000 0.284 308 Y C 2.542 178.455 175.900 0.021 0.000 1.154 308 Y CA 2.173 60.289 58.100 0.025 0.000 1.149 308 Y CB -0.797 37.686 38.460 0.038 0.000 0.976 308 Y HN 0.538 nan 8.280 nan 0.000 0.505 309 Q N -0.502 119.266 119.800 -0.053 0.000 2.050 309 Q HA -0.130 4.219 4.340 0.015 0.000 0.202 309 Q C 2.422 178.359 176.000 -0.105 0.000 0.980 309 Q CA 1.881 57.589 55.803 -0.159 0.000 0.840 309 Q CB -0.702 28.012 28.738 -0.041 0.000 0.898 309 Q HN 0.586 nan 8.270 nan 0.000 0.424 310 G N 1.268 110.072 108.800 0.008 0.000 2.418 310 G HA2 -0.268 3.701 3.960 0.015 0.000 0.217 310 G HA3 -0.268 3.701 3.960 0.015 0.000 0.217 310 G C 1.365 176.328 174.900 0.106 0.000 1.158 310 G CA 0.857 46.035 45.100 0.130 0.000 0.771 310 G HN 0.391 nan 8.290 nan 0.000 0.545 311 L N 0.731 121.989 121.223 0.058 0.000 1.989 311 L HA -0.057 4.292 4.340 0.015 0.000 0.211 311 L C 2.587 179.464 176.870 0.013 0.000 1.071 311 L CA 1.541 56.427 54.840 0.077 0.000 0.749 311 L CB -0.314 41.823 42.059 0.129 0.000 0.890 311 L HN 0.103 nan 8.230 nan 0.000 0.431 312 I N -0.412 120.089 120.570 -0.115 0.000 2.179 312 I HA -0.286 3.893 4.170 0.015 0.000 0.242 312 I C 2.565 178.581 176.117 -0.167 0.000 1.088 312 I CA 1.634 62.811 61.300 -0.206 0.000 1.357 312 I CB -1.383 36.353 38.000 -0.441 0.000 1.051 312 I HN 0.576 nan 8.210 nan 0.000 0.409 313 Q N -0.077 119.598 119.800 -0.209 0.000 2.079 313 Q HA -0.194 4.156 4.340 0.015 0.000 0.200 313 Q C 2.077 177.852 176.000 -0.374 0.000 0.974 313 Q CA 1.373 56.989 55.803 -0.313 0.000 0.840 313 Q CB 0.107 28.576 28.738 -0.447 0.000 0.898 313 Q HN 0.567 nan 8.270 nan 0.000 0.430 314 H N -1.198 117.840 119.070 -0.054 0.000 2.639 314 H HA 0.164 4.730 4.556 0.016 0.000 0.267 314 H C 0.999 176.297 175.328 -0.049 0.000 0.958 314 H CA 0.467 56.488 56.048 -0.045 0.000 1.221 314 H CB 0.831 30.569 29.762 -0.040 0.000 1.446 314 H HN 0.082 nan 8.280 nan 0.000 0.512 315 K N 1.150 121.576 120.400 0.045 0.000 2.402 315 K HA 0.120 4.449 4.320 0.015 0.000 0.204 315 K C 0.772 177.302 176.600 -0.116 0.000 1.056 315 K CA 0.169 56.452 56.287 -0.008 0.000 1.069 315 K CB 1.323 33.844 32.500 0.035 0.000 0.888 315 K HN 0.277 nan 8.250 nan 0.000 0.546 316 T N -0.670 113.787 114.554 -0.162 0.000 2.916 316 T HA 0.665 5.024 4.350 0.015 0.000 0.292 316 T C -0.714 173.813 174.700 -0.289 0.000 1.064 316 T CA -0.618 61.271 62.100 -0.352 0.000 1.011 316 T CB 2.674 71.313 68.868 -0.381 0.000 1.152 316 T HN 0.181 nan 8.240 nan 0.000 0.510 317 E N -0.241 119.707 120.200 -0.420 0.000 2.403 317 E HA 0.457 4.816 4.350 0.015 0.000 0.280 317 E C -1.747 174.735 176.600 -0.197 0.000 1.101 317 E CA -1.155 55.124 56.400 -0.202 0.000 0.856 317 E CB 0.993 30.609 29.700 -0.139 0.000 1.303 317 E HN 0.509 nan 8.360 nan 0.000 0.441 318 T N 1.625 116.168 114.554 -0.018 0.000 2.770 318 T HA 0.404 4.763 4.350 0.015 0.000 0.283 318 T C 0.007 174.709 174.700 0.003 0.000 0.988 318 T CA -0.338 61.791 62.100 0.047 0.000 0.957 318 T CB 1.191 70.145 68.868 0.144 0.000 0.930 318 T HN 0.594 nan 8.240 nan 0.000 0.443 319 S N 2.193 117.884 115.700 -0.014 0.000 2.587 319 S HA 0.070 4.549 4.470 0.015 0.000 0.260 319 S C 1.272 175.870 174.600 -0.004 0.000 1.353 319 S CA -0.318 57.869 58.200 -0.022 0.000 0.995 319 S CB 0.526 63.707 63.200 -0.031 0.000 0.912 319 S HN 0.691 nan 8.310 nan 0.000 0.568 320 E N 0.173 120.367 120.200 -0.010 0.000 2.401 320 E HA -0.100 4.259 4.350 0.015 0.000 0.199 320 E C 0.623 177.223 176.600 -0.001 0.000 1.023 320 E CA 1.326 57.723 56.400 -0.004 0.000 0.859 320 E CB -0.272 29.423 29.700 -0.008 0.000 0.780 320 E HN 0.680 nan 8.360 nan 0.000 0.523 321 D N -1.618 118.780 120.400 -0.003 0.000 2.369 321 D HA 0.142 4.792 4.640 0.015 0.000 0.211 321 D C 0.859 177.164 176.300 0.008 0.000 1.077 321 D CA 0.698 54.697 54.000 -0.002 0.000 0.842 321 D CB 0.865 41.658 40.800 -0.011 0.000 0.947 321 D HN 0.294 nan 8.370 nan 0.000 0.509 322 G N 1.157 109.968 108.800 0.019 0.000 2.159 322 G HA2 -0.175 3.794 3.960 0.015 0.000 0.227 322 G HA3 -0.175 3.794 3.960 0.015 0.000 0.227 322 G C 0.420 175.354 174.900 0.057 0.000 0.986 322 G CA 0.032 45.156 45.100 0.039 0.000 0.651 322 G HN 0.538 nan 8.290 nan 0.000 0.523 323 A N -0.045 122.798 122.820 0.039 0.000 2.331 323 A HA 0.700 5.030 4.320 0.015 0.000 0.283 323 A C -0.277 177.358 177.584 0.086 0.000 1.142 323 A CA -0.423 51.641 52.037 0.046 0.000 0.812 323 A CB 0.548 19.541 19.000 -0.011 0.000 1.074 323 A HN 1.200 nan 8.150 nan 0.000 0.497 324 F N 3.297 123.229 119.950 -0.031 0.000 2.424 324 F HA 0.549 5.085 4.527 0.015 0.000 0.356 324 F C -0.480 175.266 175.800 -0.090 0.000 1.110 324 F CA -0.654 57.322 58.000 -0.040 0.000 1.161 324 F CB 0.520 39.512 39.000 -0.014 0.000 1.115 324 F HN 0.410 nan 8.300 nan 0.000 0.507 325 L N 7.020 127.848 121.223 -0.658 0.000 2.341 325 L HA 0.579 4.929 4.340 0.015 0.000 0.278 325 L C -0.989 175.481 176.870 -0.667 0.000 1.005 325 L CA -1.146 53.388 54.840 -0.510 0.000 0.818 325 L CB 1.754 43.630 42.059 -0.305 0.000 1.259 325 L HN 0.221 nan 8.230 nan 0.000 0.418 326 V N 3.478 123.111 119.914 -0.468 0.000 2.334 326 V HA 0.296 4.425 4.120 0.015 0.000 0.281 326 V C 0.170 176.148 176.094 -0.194 0.000 1.016 326 V CA -0.713 61.363 62.300 -0.374 0.000 0.832 326 V CB 1.357 32.955 31.823 -0.375 0.000 0.999 326 V HN 0.793 nan 8.190 nan 0.000 0.439 327 K N 2.471 122.784 120.400 -0.145 0.000 2.240 327 K HA 0.542 4.871 4.320 0.015 0.000 0.237 327 K C -0.230 176.364 176.600 -0.011 0.000 1.027 327 K CA -0.659 55.581 56.287 -0.079 0.000 0.937 327 K CB 0.682 33.132 32.500 -0.083 0.000 1.171 327 K HN 0.365 nan 8.250 nan 0.000 0.479 328 D N -0.175 120.230 120.400 0.008 0.000 2.772 328 D HA -0.161 4.489 4.640 0.015 0.000 0.233 328 D C -0.830 175.588 176.300 0.196 0.000 1.143 328 D CA 0.918 54.973 54.000 0.091 0.000 0.700 328 D CB -1.176 39.706 40.800 0.136 0.000 1.076 328 D HN 0.482 nan 8.370 nan 0.000 0.430 329 I N 0.842 121.497 120.570 0.142 0.000 2.325 329 I HA 0.085 4.264 4.170 0.015 0.000 0.291 329 I C 1.304 177.583 176.117 0.270 0.000 1.019 329 I CA -0.654 60.754 61.300 0.181 0.000 1.302 329 I CB 1.391 39.471 38.000 0.134 0.000 1.401 329 I HN 0.177 nan 8.210 nan 0.000 0.485 330 C N 8.520 128.031 119.300 0.352 0.000 2.634 330 C HA 0.227 4.696 4.460 0.015 0.000 0.418 330 C C 1.060 176.277 174.990 0.379 0.000 1.373 330 C CA -0.632 58.655 59.018 0.449 0.000 1.756 330 C CB -0.643 27.425 27.740 0.546 0.000 2.589 330 C HN 0.626 nan 8.230 nan 0.000 0.602 331 V N 5.341 125.444 119.914 0.315 0.000 3.503 331 V HA 0.533 4.662 4.120 0.015 0.000 0.300 331 V C 1.195 177.489 176.094 0.333 0.000 1.099 331 V CA -0.004 62.486 62.300 0.315 0.000 1.117 331 V CB -0.541 31.407 31.823 0.208 0.000 1.122 331 V HN 1.286 nan 8.190 nan 0.000 0.476 332 G N 0.680 109.720 108.800 0.400 0.000 2.178 332 G HA2 0.407 4.376 3.960 0.015 0.000 0.244 332 G HA3 0.407 4.376 3.960 0.015 0.000 0.244 332 G C -0.040 175.058 174.900 0.331 0.000 1.213 332 G CA 0.434 45.788 45.100 0.423 0.000 0.912 332 G HN 1.079 nan 8.290 nan 0.000 0.474 333 T N 1.665 116.421 114.554 0.336 0.000 2.912 333 T HA 0.556 4.915 4.350 0.015 0.000 0.299 333 T C 0.104 174.957 174.700 0.254 0.000 1.052 333 T CA -0.469 61.728 62.100 0.163 0.000 0.996 333 T CB 1.910 70.617 68.868 -0.268 0.000 1.070 333 T HN 0.521 nan 8.240 nan 0.000 0.465 334 S N 1.060 116.902 115.700 0.237 0.000 2.719 334 S HA 0.792 5.271 4.470 0.015 0.000 0.285 334 S C 0.287 174.559 174.600 -0.546 0.000 1.137 334 S CA -0.876 57.321 58.200 -0.006 0.000 1.012 334 S CB 0.903 64.186 63.200 0.138 0.000 1.134 334 S HN 0.961 nan 8.310 nan 0.000 0.544 335 A N -0.120 121.844 122.820 -1.427 0.000 2.440 335 A HA 0.682 5.011 4.320 0.015 0.000 0.251 335 A C 0.646 177.451 177.584 -1.299 0.000 1.089 335 A CA 0.364 51.414 52.037 -1.644 0.000 0.779 335 A CB -0.470 16.965 19.000 -2.607 0.000 1.022 335 A HN 1.070 nan 8.150 nan 0.000 0.492 336 G N 0.230 108.368 108.800 -1.103 0.000 2.510 336 G HA2 0.512 4.481 3.960 0.015 0.000 0.277 336 G HA3 0.512 4.481 3.960 0.015 0.000 0.277 336 G C -1.076 173.443 174.900 -0.635 0.000 1.223 336 G CA -0.682 43.871 45.100 -0.910 0.000 0.887 336 G HN 0.489 nan 8.290 nan 0.000 0.485 337 F N -0.775 119.044 119.950 -0.219 0.000 2.450 337 F HA 0.512 5.046 4.527 0.011 0.000 0.328 337 F C 1.392 177.303 175.800 0.185 0.000 1.068 337 F CA -0.412 57.625 58.000 0.061 0.000 1.007 337 F CB 1.283 40.332 39.000 0.081 0.000 1.251 337 F HN 0.552 nan 8.300 nan 0.000 0.492 338 Y N 1.238 121.788 120.300 0.416 0.000 2.040 338 Y HA -0.333 4.232 4.550 0.026 0.000 0.275 338 Y C 2.075 178.146 175.900 0.285 0.000 1.171 338 Y CA 2.270 60.582 58.100 0.354 0.000 1.123 338 Y CB -0.301 38.297 38.460 0.231 0.000 0.963 338 Y HN 0.556 nan 8.280 nan 0.000 0.493 339 D N -1.163 119.421 120.400 0.308 0.000 2.182 339 D HA -0.239 4.410 4.640 0.015 0.000 0.201 339 D C 1.895 178.246 176.300 0.085 0.000 0.986 339 D CA 1.649 55.747 54.000 0.163 0.000 0.847 339 D CB -0.670 40.246 40.800 0.192 0.000 0.942 339 D HN 0.537 nan 8.370 nan 0.000 0.467 340 Y N 0.733 121.017 120.300 -0.026 0.000 2.133 340 Y HA -0.284 4.274 4.550 0.014 0.000 0.287 340 Y C 2.046 177.841 175.900 -0.175 0.000 1.134 340 Y CA 1.435 59.454 58.100 -0.136 0.000 1.133 340 Y CB -0.655 37.652 38.460 -0.255 0.000 0.987 340 Y HN -0.112 nan 8.280 nan 0.000 0.502 341 Y N 0.016 120.181 120.300 -0.225 0.000 2.128 341 Y HA -0.228 4.330 4.550 0.014 0.000 0.284 341 Y C 2.804 178.579 175.900 -0.208 0.000 1.154 341 Y CA 2.243 60.129 58.100 -0.357 0.000 1.149 341 Y CB -1.288 37.025 38.460 -0.245 0.000 0.976 341 Y HN 0.147 nan 8.280 nan 0.000 0.505 342 V N -3.820 116.063 119.914 -0.052 0.000 2.970 342 V HA -0.106 4.023 4.120 0.015 0.000 0.260 342 V C 1.581 177.866 176.094 0.319 0.000 1.100 342 V CA 1.843 64.247 62.300 0.173 0.000 1.122 342 V CB -0.746 31.045 31.823 -0.054 0.000 0.721 342 V HN 0.258 nan 8.190 nan 0.000 0.483 343 S N -0.339 115.405 115.700 0.074 0.000 2.593 343 S HA 0.229 4.708 4.470 0.015 0.000 0.217 343 S C 0.789 175.373 174.600 -0.026 0.000 0.966 343 S CA -0.337 57.873 58.200 0.017 0.000 0.914 343 S CB -0.252 62.940 63.200 -0.013 0.000 0.776 343 S HN 0.506 nan 8.310 nan 0.000 0.523 344 R N 2.884 123.382 120.500 -0.003 0.000 2.623 344 R HA 0.111 4.460 4.340 0.015 0.000 0.271 344 R C 0.457 176.775 176.300 0.029 0.000 1.043 344 R CA -0.025 56.067 56.100 -0.014 0.000 1.083 344 R CB -0.152 30.168 30.300 0.033 0.000 0.974 344 R HN 0.448 nan 8.270 nan 0.000 0.436 345 E N 2.699 122.897 120.200 -0.003 0.000 2.414 345 E HA -0.064 4.295 4.350 0.015 0.000 0.263 345 E C -0.554 176.022 176.600 -0.040 0.000 1.000 345 E CA 0.048 56.422 56.400 -0.043 0.000 0.914 345 E CB 0.535 30.235 29.700 -0.001 0.000 0.948 345 E HN 0.235 nan 8.360 nan 0.000 0.444 346 R N 2.782 123.177 120.500 -0.176 0.000 2.215 346 R HA 0.235 4.584 4.340 0.015 0.000 0.336 346 R C -0.452 175.806 176.300 -0.071 0.000 0.996 346 R CA -0.400 55.596 56.100 -0.173 0.000 0.847 346 R CB 1.659 31.689 30.300 -0.449 0.000 1.127 346 R HN 0.271 nan 8.270 nan 0.000 0.465 347 S N 1.216 116.924 115.700 0.012 0.000 2.664 347 S HA 0.463 4.942 4.470 0.015 0.000 0.304 347 S C -0.367 174.227 174.600 -0.010 0.000 1.099 347 S CA -0.476 57.726 58.200 0.003 0.000 1.003 347 S CB 1.661 64.879 63.200 0.032 0.000 1.092 347 S HN 0.459 nan 8.310 nan 0.000 0.525 348 T N 3.934 118.466 114.554 -0.036 0.000 2.771 348 T HA 0.387 4.747 4.350 0.015 0.000 0.281 348 T C -0.260 174.398 174.700 -0.069 0.000 0.982 348 T CA -0.333 61.728 62.100 -0.065 0.000 0.978 348 T CB 0.485 69.301 68.868 -0.087 0.000 0.930 348 T HN 0.737 nan 8.240 nan 0.000 0.447 349 N N 1.710 120.357 118.700 -0.089 0.000 2.741 349 N HA -0.136 4.613 4.740 0.015 0.000 0.250 349 N C -0.768 174.684 175.510 -0.096 0.000 1.115 349 N CA 0.593 53.587 53.050 -0.092 0.000 0.724 349 N CB -1.248 37.183 38.487 -0.092 0.000 1.090 349 N HN 0.661 nan 8.380 nan 0.000 0.558 350 D N 0.077 120.409 120.400 -0.114 0.000 2.443 350 D HA 0.086 4.735 4.640 0.015 0.000 0.239 350 D C 1.798 177.886 176.300 -0.353 0.000 1.136 350 D CA -0.196 53.653 54.000 -0.251 0.000 0.879 350 D CB 0.500 41.124 40.800 -0.292 0.000 1.195 350 D HN 0.122 nan 8.370 nan 0.000 0.443 351 L N 2.171 123.132 121.223 -0.436 0.000 2.043 351 L HA -0.270 4.079 4.340 0.015 0.000 0.212 351 L C 2.020 178.799 176.870 -0.152 0.000 1.075 351 L CA 1.433 56.083 54.840 -0.316 0.000 0.752 351 L CB -0.783 41.100 42.059 -0.294 0.000 0.891 351 L HN 0.641 nan 8.230 nan 0.000 0.432 352 H N -1.393 117.643 119.070 -0.056 0.000 2.389 352 H HA -0.026 4.540 4.556 0.016 0.000 0.299 352 H C 2.183 177.585 175.328 0.124 0.000 1.081 352 H CA 0.984 57.107 56.048 0.126 0.000 1.345 352 H CB -1.184 28.695 29.762 0.196 0.000 1.393 352 H HN 0.178 nan 8.280 nan 0.000 0.520 353 G N 0.447 109.422 108.800 0.292 0.000 2.408 353 G HA2 -0.159 3.810 3.960 0.015 0.000 0.217 353 G HA3 -0.159 3.810 3.960 0.015 0.000 0.217 353 G C 1.939 176.936 174.900 0.161 0.000 1.150 353 G CA 1.007 46.220 45.100 0.188 0.000 0.776 353 G HN 0.673 nan 8.290 nan 0.000 0.542 354 A N 0.879 123.781 122.820 0.136 0.000 1.930 354 A HA 0.193 4.522 4.320 0.015 0.000 0.217 354 A C 2.667 180.462 177.584 0.352 0.000 1.175 354 A CA 1.987 54.158 52.037 0.223 0.000 0.627 354 A CB -0.931 18.173 19.000 0.173 0.000 0.815 354 A HN 0.470 nan 8.150 nan 0.000 0.443 355 G N -0.510 108.492 108.800 0.338 0.000 2.402 355 G HA2 0.038 4.007 3.960 0.015 0.000 0.216 355 G HA3 0.038 4.007 3.960 0.015 0.000 0.216 355 G C 1.734 176.727 174.900 0.156 0.000 1.162 355 G CA 1.337 46.594 45.100 0.261 0.000 0.777 355 G HN 0.758 nan 8.290 nan 0.000 0.539 356 A N 0.404 123.299 122.820 0.125 0.000 1.902 356 A HA 0.050 4.379 4.320 0.015 0.000 0.217 356 A C 2.163 179.775 177.584 0.047 0.000 1.181 356 A CA 1.546 53.570 52.037 -0.021 0.000 0.623 356 A CB -0.567 18.339 19.000 -0.155 0.000 0.818 356 A HN 0.396 nan 8.150 nan 0.000 0.443 357 F N 0.595 120.555 119.950 0.016 0.000 2.075 357 F HA -0.177 4.359 4.527 0.015 0.000 0.297 357 F C 2.045 177.884 175.800 0.065 0.000 1.113 357 F CA 2.004 60.037 58.000 0.056 0.000 1.218 357 F CB -0.204 38.858 39.000 0.103 0.000 0.984 357 F HN 0.179 nan 8.300 nan 0.000 0.472 358 I N 0.081 120.860 120.570 0.348 0.000 2.163 358 I HA -0.343 3.836 4.170 0.015 0.000 0.243 358 I C 2.372 178.514 176.117 0.041 0.000 1.085 358 I CA 1.376 62.788 61.300 0.187 0.000 1.347 358 I CB -0.616 37.458 38.000 0.124 0.000 1.044 358 I HN 0.213 nan 8.210 nan 0.000 0.408 359 L N 0.490 121.733 121.223 0.033 0.000 2.042 359 L HA -0.230 4.119 4.340 0.015 0.000 0.210 359 L C 2.877 179.862 176.870 0.191 0.000 1.076 359 L CA 1.438 56.308 54.840 0.050 0.000 0.749 359 L CB -0.758 41.211 42.059 -0.151 0.000 0.893 359 L HN 0.257 nan 8.230 nan 0.000 0.432 360 A N -0.344 122.535 122.820 0.098 0.000 1.883 360 A HA -0.240 4.089 4.320 0.015 0.000 0.217 360 A C 2.311 179.827 177.584 -0.113 0.000 1.186 360 A CA 1.744 53.808 52.037 0.044 0.000 0.624 360 A CB -0.412 18.530 19.000 -0.097 0.000 0.822 360 A HN 0.291 nan 8.150 nan 0.000 0.444 361 M N 0.393 119.871 119.600 -0.204 0.000 2.159 361 M HA -0.130 4.360 4.480 0.015 0.000 0.263 361 M C 2.383 178.598 176.300 -0.142 0.000 1.063 361 M CA 2.195 57.357 55.300 -0.231 0.000 1.110 361 M CB -2.001 30.484 32.600 -0.191 0.000 1.374 361 M HN 0.738 nan 8.290 nan 0.000 0.411 362 T N -1.977 112.539 114.554 -0.062 0.000 2.867 362 T HA -0.094 4.265 4.350 0.015 0.000 0.268 362 T C 1.668 176.336 174.700 -0.053 0.000 1.057 362 T CA 1.053 63.130 62.100 -0.038 0.000 1.136 362 T CB -0.160 68.714 68.868 0.011 0.000 0.874 362 T HN 0.240 nan 8.240 nan 0.000 0.466 363 E N 0.554 120.713 120.200 -0.069 0.000 2.230 363 E HA 0.153 4.512 4.350 0.015 0.000 0.192 363 E C 2.008 178.514 176.600 -0.157 0.000 0.987 363 E CA 0.251 56.559 56.400 -0.153 0.000 0.841 363 E CB -0.238 29.255 29.700 -0.345 0.000 0.783 363 E HN 0.414 nan 8.360 nan 0.000 0.481 364 L N 1.482 122.603 121.223 -0.170 0.000 2.109 364 L HA -0.093 4.256 4.340 0.015 0.000 0.207 364 L C 2.220 179.016 176.870 -0.123 0.000 1.086 364 L CA 1.634 56.361 54.840 -0.189 0.000 0.760 364 L CB -0.420 41.437 42.059 -0.337 0.000 0.910 364 L HN -0.086 nan 8.230 nan 0.000 0.437 365 E N 0.151 120.277 120.200 -0.124 0.000 2.086 365 E HA -0.241 4.118 4.350 0.015 0.000 0.205 365 E C -0.453 176.171 176.600 0.041 0.000 1.027 365 E CA 2.570 58.944 56.400 -0.044 0.000 0.830 365 E CB -1.414 28.251 29.700 -0.057 0.000 0.751 365 E HN 0.337 nan 8.360 nan 0.000 0.456 366 P HA -0.151 nan 4.420 nan 0.000 0.215 366 P C 1.378 178.681 177.300 0.004 0.000 1.157 366 P CA 1.422 64.517 63.100 -0.007 0.000 0.868 366 P CB -0.091 31.584 31.700 -0.041 0.000 0.788 367 L N -2.761 118.461 121.223 -0.003 0.000 2.093 367 L HA -0.137 4.212 4.340 0.015 0.000 0.208 367 L C 2.391 179.282 176.870 0.035 0.000 1.085 367 L CA 1.093 55.933 54.840 -0.001 0.000 0.755 367 L CB -0.788 41.262 42.059 -0.015 0.000 0.904 367 L HN -0.061 nan 8.230 nan 0.000 0.435 368 F N 0.949 120.852 119.950 -0.078 0.000 2.134 368 F HA -0.182 4.354 4.527 0.015 0.000 0.299 368 F C 2.661 178.447 175.800 -0.023 0.000 1.097 368 F CA 1.504 59.474 58.000 -0.051 0.000 1.264 368 F CB -0.119 38.833 39.000 -0.080 0.000 1.001 368 F HN -0.131 nan 8.300 nan 0.000 0.479 369 R N -0.327 120.196 120.500 0.038 0.000 2.153 369 R HA -0.041 4.308 4.340 0.015 0.000 0.218 369 R C 2.092 178.335 176.300 -0.096 0.000 1.072 369 R CA 1.255 57.325 56.100 -0.050 0.000 0.990 369 R CB -0.451 29.880 30.300 0.052 0.000 0.889 369 R HN 0.413 nan 8.270 nan 0.000 0.452 370 S N -0.157 115.498 115.700 -0.074 0.000 2.556 370 S HA 0.246 4.725 4.470 0.015 0.000 0.216 370 S C 0.783 175.333 174.600 -0.083 0.000 0.970 370 S CA -0.323 57.836 58.200 -0.068 0.000 0.912 370 S CB 0.454 63.627 63.200 -0.046 0.000 0.790 370 S HN 0.220 nan 8.310 nan 0.000 0.504 371 A N 1.039 123.788 122.820 -0.118 0.000 2.565 371 A HA 0.487 4.817 4.320 0.015 0.000 0.237 371 A C 1.606 179.132 177.584 -0.098 0.000 1.053 371 A CA 0.460 52.431 52.037 -0.109 0.000 0.755 371 A CB -1.058 17.850 19.000 -0.153 0.000 0.980 371 A HN 1.586 nan 8.150 nan 0.000 0.506 372 G N 1.787 110.547 108.800 -0.066 0.000 2.253 372 G HA2 -0.251 3.718 3.960 0.015 0.000 0.251 372 G HA3 -0.251 3.718 3.960 0.015 0.000 0.251 372 G C 0.470 175.341 174.900 -0.047 0.000 0.998 372 G CA 0.847 45.914 45.100 -0.056 0.000 0.621 372 G HN 0.888 nan 8.290 nan 0.000 0.524 373 K N 0.000 120.370 120.400 -0.049 0.000 2.780 373 K HA 0.000 4.329 4.320 0.015 0.000 0.191 373 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 373 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 373 K HN 0.000 nan 8.250 nan 0.000 0.543