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 1rcw_1_A DATA FIRST_RESID 7 DATA SEQUENCE NFLDQLDLII QNKHXLEHTF YVKWSKGELT KEQLQAYAKD YYLHIKAFPK DATA SEQUENCE YLSAIHSRCD DLEARKLLLD NLXDEENGYP NHIDLWKQFV FALGVTPEEL DATA SEQUENCE EAHEPSEAAK AKVATFXRWC TGDSLAAGVA ALYSYESQIP RIAREKIRGL DATA SEQUENCE TEYFGFSNPE DYAYFTEHEE ADVRHAREEK ALIEXLLKDD ADKVLEASQE DATA SEQUENCE VTQSLYGFLD SFL 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.516 175.510 0.010 0.000 1.280 7 N CA 0.000 53.056 53.050 0.010 0.000 0.885 7 N CB 0.000 38.521 38.487 0.057 0.000 1.341 8 F N 2.790 122.728 119.950 -0.021 0.000 2.216 8 F HA 0.112 4.640 4.527 0.003 0.000 0.300 8 F C 1.683 177.464 175.800 -0.033 0.000 1.085 8 F CA 0.713 58.697 58.000 -0.027 0.000 1.326 8 F CB -0.366 38.615 39.000 -0.032 0.000 1.027 8 F HN 0.032 nan 8.300 nan 0.000 0.497 9 L N 0.936 121.677 121.223 -0.803 0.000 2.083 9 L HA -0.163 4.179 4.340 0.003 0.000 0.209 9 L C 2.020 178.751 176.870 -0.230 0.000 1.083 9 L CA 1.847 56.332 54.840 -0.591 0.000 0.752 9 L CB -1.301 40.404 42.059 -0.591 0.000 0.899 9 L HN 0.247 nan 8.230 nan 0.000 0.433 10 D N -0.475 119.830 120.400 -0.159 0.000 2.123 10 D HA -0.142 4.499 4.640 0.003 0.000 0.200 10 D C 2.276 178.566 176.300 -0.018 0.000 0.976 10 D CA 0.754 54.716 54.000 -0.063 0.000 0.831 10 D CB -0.038 40.736 40.800 -0.045 0.000 0.974 10 D HN 0.381 nan 8.370 nan 0.000 0.469 11 Q N 0.160 119.959 119.800 -0.002 0.000 2.077 11 Q HA -0.169 4.173 4.340 0.003 0.000 0.206 11 Q C 2.248 178.269 176.000 0.036 0.000 0.989 11 Q CA 0.782 56.602 55.803 0.029 0.000 0.853 11 Q CB -0.220 28.553 28.738 0.058 0.000 0.907 11 Q HN 0.175 nan 8.270 nan 0.000 0.418 12 L N 1.562 122.808 121.223 0.038 0.000 1.990 12 L HA -0.231 4.111 4.340 0.003 0.000 0.213 12 L C 1.576 178.504 176.870 0.096 0.000 1.072 12 L CA 2.041 56.919 54.840 0.063 0.000 0.755 12 L CB -0.599 41.485 42.059 0.041 0.000 0.889 12 L HN 0.129 nan 8.230 nan 0.000 0.432 13 D N -0.813 119.642 120.400 0.091 0.000 2.178 13 D HA -0.125 4.517 4.640 0.003 0.000 0.202 13 D C 2.336 178.681 176.300 0.076 0.000 0.974 13 D CA 1.245 55.317 54.000 0.120 0.000 0.841 13 D CB -0.003 40.858 40.800 0.102 0.000 0.953 13 D HN 0.394 nan 8.370 nan 0.000 0.478 14 L N 0.249 121.502 121.223 0.049 0.000 2.109 14 L HA -0.063 4.279 4.340 0.003 0.000 0.207 14 L C 2.451 179.342 176.870 0.034 0.000 1.086 14 L CA 0.411 55.274 54.840 0.037 0.000 0.760 14 L CB -0.148 41.926 42.059 0.025 0.000 0.910 14 L HN -0.027 nan 8.230 nan 0.000 0.437 15 I N -0.067 120.521 120.570 0.030 0.000 2.208 15 I HA -0.342 3.829 4.170 0.003 0.000 0.245 15 I C 2.346 178.470 176.117 0.012 0.000 1.097 15 I CA 1.643 62.950 61.300 0.011 0.000 1.363 15 I CB -0.126 37.875 38.000 0.002 0.000 1.051 15 I HN 0.164 nan 8.210 nan 0.000 0.413 16 I N -0.174 120.418 120.570 0.037 0.000 2.202 16 I HA -0.274 3.898 4.170 0.003 0.000 0.242 16 I C 2.572 178.750 176.117 0.101 0.000 1.091 16 I CA 1.166 62.491 61.300 0.041 0.000 1.368 16 I CB -0.427 37.595 38.000 0.037 0.000 1.058 16 I HN 0.256 nan 8.210 nan 0.000 0.410 17 Q N 0.467 120.333 119.800 0.110 0.000 2.135 17 Q HA -0.178 4.163 4.340 0.003 0.000 0.204 17 Q C 1.646 177.708 176.000 0.104 0.000 0.981 17 Q CA 1.178 57.054 55.803 0.122 0.000 0.856 17 Q CB -0.420 28.355 28.738 0.062 0.000 0.902 17 Q HN 0.585 nan 8.270 nan 0.000 0.425 18 N N 0.661 119.398 118.700 0.063 0.000 2.467 18 N HA -0.042 4.700 4.740 0.003 0.000 0.184 18 N C 0.272 175.798 175.510 0.027 0.000 1.106 18 N CA 0.474 53.551 53.050 0.045 0.000 0.892 18 N CB 0.305 38.805 38.487 0.020 0.000 0.969 18 N HN 0.087 nan 8.380 nan 0.000 0.454 19 K N 0.686 121.090 120.400 0.007 0.000 3.098 19 K HA 0.086 4.408 4.320 0.003 0.000 0.170 19 K C -0.937 175.682 176.600 0.032 0.000 1.106 19 K CA -0.355 55.847 56.287 -0.142 0.000 0.864 19 K CB 0.282 32.566 32.500 -0.360 0.000 1.047 19 K HN 0.003 nan 8.250 nan 0.000 0.609 23 E N 0.138 120.520 120.200 0.304 0.000 2.465 23 E HA 0.058 4.409 4.350 0.003 0.000 0.191 23 E C 0.435 177.172 176.600 0.228 0.000 1.053 23 E CA -0.129 56.420 56.400 0.249 0.000 0.869 23 E CB 0.355 30.198 29.700 0.239 0.000 0.977 23 E HN 0.275 nan 8.360 nan 0.000 0.483 24 H N 0.795 119.924 119.070 0.098 0.000 2.629 24 H HA 0.048 4.606 4.556 0.003 0.000 0.357 24 H C 0.921 176.283 175.328 0.057 0.000 1.121 24 H CA 0.570 56.543 56.048 -0.126 0.000 1.406 24 H CB 1.358 30.937 29.762 -0.306 0.000 1.456 24 H HN -0.099 nan 8.280 nan 0.000 0.579 25 T N 4.671 119.097 114.554 -0.212 0.000 2.721 25 T HA -0.238 4.114 4.350 0.003 0.000 0.268 25 T C 1.741 176.548 174.700 0.179 0.000 1.038 25 T CA 1.683 63.778 62.100 -0.008 0.000 1.145 25 T CB -0.410 68.405 68.868 -0.088 0.000 0.858 25 T HN 0.607 nan 8.240 nan 0.000 0.459 26 F N 0.429 120.529 119.950 0.250 0.000 2.161 26 F HA -0.146 4.382 4.527 0.002 0.000 0.300 26 F C 1.831 177.562 175.800 -0.114 0.000 1.089 26 F CA 1.219 59.243 58.000 0.040 0.000 1.282 26 F CB -0.251 38.709 39.000 -0.067 0.000 1.010 26 F HN 0.204 nan 8.300 nan 0.000 0.485 27 Y N -1.406 119.066 120.300 0.287 0.000 2.448 27 Y HA -0.047 4.505 4.550 0.003 0.000 0.289 27 Y C 2.250 178.238 175.900 0.147 0.000 1.114 27 Y CA 0.798 59.004 58.100 0.176 0.000 1.235 27 Y CB -0.442 38.097 38.460 0.132 0.000 1.045 27 Y HN -0.155 nan 8.280 nan 0.000 0.554 28 V N 0.534 120.583 119.914 0.224 0.000 2.255 28 V HA -0.356 3.766 4.120 0.003 0.000 0.247 28 V C 2.153 178.286 176.094 0.065 0.000 1.051 28 V CA 2.000 64.378 62.300 0.130 0.000 1.018 28 V CB -0.518 31.354 31.823 0.081 0.000 0.641 28 V HN 0.350 nan 8.190 nan 0.000 0.445 29 K N -0.951 119.448 120.400 -0.003 0.000 2.020 29 K HA -0.267 4.055 4.320 0.003 0.000 0.212 29 K C 2.076 178.605 176.600 -0.119 0.000 1.050 29 K CA 2.111 58.337 56.287 -0.103 0.000 0.929 29 K CB -0.423 31.973 32.500 -0.174 0.000 0.714 29 K HN 0.648 nan 8.250 nan 0.000 0.443 30 W N 2.253 123.376 121.300 -0.295 0.000 2.304 30 W HA -0.284 4.377 4.660 0.002 0.000 0.315 30 W C 2.110 178.609 176.519 -0.033 0.000 1.233 30 W CA 2.518 59.741 57.345 -0.203 0.000 1.261 30 W CB -0.507 28.833 29.460 -0.200 0.000 1.150 30 W HN 0.179 nan 8.180 nan 0.000 0.494 31 S N 0.075 115.956 115.700 0.301 0.000 2.461 31 S HA -0.080 4.392 4.470 0.003 0.000 0.228 31 S C 1.458 176.108 174.600 0.083 0.000 1.005 31 S CA 0.987 59.357 58.200 0.284 0.000 0.942 31 S CB -0.357 62.992 63.200 0.249 0.000 0.776 31 S HN 0.325 nan 8.310 nan 0.000 0.514 32 K N 0.685 121.008 120.400 -0.128 0.000 2.374 32 K HA 0.321 4.643 4.320 0.003 0.000 0.196 32 K C 1.021 177.146 176.600 -0.791 0.000 1.023 32 K CA 0.302 56.414 56.287 -0.292 0.000 1.103 32 K CB 0.155 32.546 32.500 -0.181 0.000 0.848 32 K HN 0.478 nan 8.250 nan 0.000 0.528 33 G N 2.416 110.565 108.800 -1.086 0.000 2.160 33 G HA2 -0.285 3.677 3.960 0.003 0.000 0.251 33 G HA3 -0.285 3.677 3.960 0.003 0.000 0.251 33 G C 0.026 174.485 174.900 -0.735 0.000 1.008 33 G CA 0.145 44.389 45.100 -1.428 0.000 0.724 33 G HN 0.483 nan 8.290 nan 0.000 0.514 34 E N -0.353 119.569 120.200 -0.464 0.000 2.349 34 E HA 0.380 4.732 4.350 0.003 0.000 0.201 34 E C 0.606 177.075 176.600 -0.218 0.000 1.087 34 E CA -0.129 56.093 56.400 -0.296 0.000 1.128 34 E CB 0.318 29.886 29.700 -0.218 0.000 1.188 34 E HN 0.530 nan 8.360 nan 0.000 0.445 35 L N 0.814 121.919 121.223 -0.197 0.000 2.334 35 L HA 0.352 4.694 4.340 0.003 0.000 0.273 35 L C 0.694 177.574 176.870 0.017 0.000 1.013 35 L CA -0.974 53.799 54.840 -0.112 0.000 0.816 35 L CB 1.737 43.677 42.059 -0.199 0.000 1.278 35 L HN 0.019 nan 8.230 nan 0.000 0.431 36 T N -2.014 112.555 114.554 0.025 0.000 2.849 36 T HA 0.297 4.649 4.350 0.003 0.000 0.284 36 T C 1.147 175.922 174.700 0.125 0.000 1.004 36 T CA -0.070 62.069 62.100 0.064 0.000 1.021 36 T CB 1.396 70.290 68.868 0.043 0.000 1.013 36 T HN 0.692 nan 8.240 nan 0.000 0.527 37 K N 0.913 121.399 120.400 0.144 0.000 2.113 37 K HA -0.178 4.143 4.320 0.003 0.000 0.208 37 K C 2.034 178.676 176.600 0.070 0.000 1.047 37 K CA 2.332 58.696 56.287 0.128 0.000 0.928 37 K CB -1.413 31.162 32.500 0.125 0.000 0.716 37 K HN 0.890 nan 8.250 nan 0.000 0.446 38 E N 0.409 120.654 120.200 0.074 0.000 2.077 38 E HA -0.174 4.178 4.350 0.003 0.000 0.193 38 E C 2.439 179.104 176.600 0.108 0.000 0.989 38 E CA 1.527 57.976 56.400 0.082 0.000 0.800 38 E CB -0.083 29.667 29.700 0.084 0.000 0.746 38 E HN 0.733 nan 8.360 nan 0.000 0.452 39 Q N 0.118 119.986 119.800 0.113 0.000 2.124 39 Q HA -0.129 4.213 4.340 0.003 0.000 0.202 39 Q C 2.294 178.374 176.000 0.134 0.000 0.977 39 Q CA 0.893 56.793 55.803 0.160 0.000 0.850 39 Q CB -0.126 28.692 28.738 0.133 0.000 0.901 39 Q HN 0.323 nan 8.270 nan 0.000 0.429 40 L N 0.507 121.764 121.223 0.057 0.000 2.017 40 L HA -0.253 4.089 4.340 0.003 0.000 0.208 40 L C 2.311 179.223 176.870 0.070 0.000 1.073 40 L CA 1.438 56.298 54.840 0.033 0.000 0.745 40 L CB -0.130 41.812 42.059 -0.194 0.000 0.894 40 L HN 0.337 nan 8.230 nan 0.000 0.432 41 Q N -0.852 118.965 119.800 0.028 0.000 2.119 41 Q HA -0.166 4.176 4.340 0.003 0.000 0.201 41 Q C 2.261 178.288 176.000 0.046 0.000 0.972 41 Q CA 1.369 57.174 55.803 0.003 0.000 0.847 41 Q CB -0.175 28.567 28.738 0.006 0.000 0.903 41 Q HN 0.592 nan 8.270 nan 0.000 0.433 42 A N 0.587 123.477 122.820 0.116 0.000 1.858 42 A HA -0.234 4.088 4.320 0.003 0.000 0.216 42 A C 1.940 179.650 177.584 0.210 0.000 1.190 42 A CA 1.424 53.579 52.037 0.197 0.000 0.617 42 A CB -0.998 18.203 19.000 0.335 0.000 0.827 42 A HN 0.505 nan 8.150 nan 0.000 0.443 43 Y N 0.806 121.007 120.300 -0.165 0.000 2.114 43 Y HA -0.201 4.351 4.550 0.002 0.000 0.282 43 Y C 2.631 178.639 175.900 0.180 0.000 1.165 43 Y CA 1.688 59.499 58.100 -0.481 0.000 1.148 43 Y CB -0.599 37.510 38.460 -0.585 0.000 0.972 43 Y HN 0.307 nan 8.280 nan 0.000 0.504 44 A N 0.157 123.096 122.820 0.199 0.000 1.902 44 A HA -0.193 4.129 4.320 0.003 0.000 0.217 44 A C 2.197 179.948 177.584 0.279 0.000 1.181 44 A CA 2.003 54.198 52.037 0.264 0.000 0.623 44 A CB -0.614 18.362 19.000 -0.041 0.000 0.818 44 A HN 0.532 nan 8.150 nan 0.000 0.443 45 K N -0.658 119.771 120.400 0.047 0.000 2.057 45 K HA -0.155 4.166 4.320 0.003 0.000 0.207 45 K C 1.526 178.123 176.600 -0.005 0.000 1.049 45 K CA 1.576 57.796 56.287 -0.112 0.000 0.931 45 K CB -0.188 32.014 32.500 -0.496 0.000 0.714 45 K HN 0.400 nan 8.250 nan 0.000 0.440 46 D N -0.874 119.601 120.400 0.126 0.000 2.347 46 D HA -0.077 4.564 4.640 0.003 0.000 0.215 46 D C 0.946 177.523 176.300 0.461 0.000 0.976 46 D CA 0.522 54.791 54.000 0.450 0.000 0.884 46 D CB 0.140 41.333 40.800 0.656 0.000 0.915 46 D HN 0.189 nan 8.370 nan 0.000 0.526 47 Y N -0.936 119.502 120.300 0.229 0.000 2.544 47 Y HA -0.099 4.453 4.550 0.003 0.000 0.286 47 Y C 1.470 177.312 175.900 -0.096 0.000 1.141 47 Y CA 0.414 58.501 58.100 -0.020 0.000 1.299 47 Y CB 0.014 38.296 38.460 -0.296 0.000 1.030 47 Y HN 0.033 nan 8.280 nan 0.000 0.543 48 Y N -0.287 120.082 120.300 0.116 0.000 2.293 48 Y HA -0.213 4.338 4.550 0.003 0.000 0.291 48 Y C 2.024 177.920 175.900 -0.008 0.000 1.137 48 Y CA 1.016 59.143 58.100 0.045 0.000 1.202 48 Y CB -0.539 38.036 38.460 0.191 0.000 0.990 48 Y HN 0.219 nan 8.280 nan 0.000 0.537 49 L N -0.346 120.890 121.223 0.023 0.000 2.046 49 L HA -0.180 4.161 4.340 0.003 0.000 0.208 49 L C 2.428 179.216 176.870 -0.137 0.000 1.077 49 L CA 2.446 57.229 54.840 -0.094 0.000 0.747 49 L CB -0.976 41.082 42.059 -0.002 0.000 0.896 49 L HN 0.341 nan 8.230 nan 0.000 0.432 50 H N -0.956 117.968 119.070 -0.243 0.000 2.357 50 H HA -0.093 4.465 4.556 0.003 0.000 0.301 50 H C 2.092 177.260 175.328 -0.267 0.000 1.082 50 H CA 1.954 57.828 56.048 -0.291 0.000 1.342 50 H CB 0.022 29.512 29.762 -0.453 0.000 1.389 50 H HN 0.258 nan 8.280 nan 0.000 0.511 51 I N 0.860 121.239 120.570 -0.318 0.000 2.208 51 I HA -0.234 3.938 4.170 0.003 0.000 0.245 51 I C 2.103 178.058 176.117 -0.269 0.000 1.097 51 I CA 1.473 62.568 61.300 -0.341 0.000 1.363 51 I CB -0.876 36.882 38.000 -0.403 0.000 1.051 51 I HN 0.297 nan 8.210 nan 0.000 0.413 52 K N 0.516 120.732 120.400 -0.306 0.000 2.155 52 K HA -0.011 4.310 4.320 0.003 0.000 0.203 52 K C 2.137 178.549 176.600 -0.313 0.000 1.052 52 K CA 1.206 57.318 56.287 -0.292 0.000 0.948 52 K CB -0.115 32.146 32.500 -0.397 0.000 0.728 52 K HN 0.282 nan 8.250 nan 0.000 0.448 53 A N 0.357 122.929 122.820 -0.414 0.000 2.016 53 A HA -0.088 4.233 4.320 0.003 0.000 0.217 53 A C 1.845 178.853 177.584 -0.960 0.000 1.162 53 A CA 0.629 52.308 52.037 -0.596 0.000 0.662 53 A CB -0.563 18.096 19.000 -0.568 0.000 0.812 53 A HN 0.277 nan 8.150 nan 0.000 0.450 54 F N 1.283 120.633 119.950 -1.000 0.000 2.087 54 F HA -0.158 4.370 4.527 0.003 0.000 0.299 54 F C -0.606 174.860 175.800 -0.557 0.000 1.100 54 F CA 2.592 60.014 58.000 -0.963 0.000 1.226 54 F CB -0.916 37.749 39.000 -0.559 0.000 0.983 54 F HN 0.192 nan 8.300 nan 0.000 0.479 55 P HA -0.191 nan 4.420 nan 0.000 0.218 55 P C 1.070 178.245 177.300 -0.208 0.000 1.148 55 P CA 2.013 65.031 63.100 -0.137 0.000 0.822 55 P CB -0.123 31.519 31.700 -0.096 0.000 0.784 56 K N -1.304 118.917 120.400 -0.298 0.000 2.097 56 K HA -0.139 4.183 4.320 0.003 0.000 0.205 56 K C 2.196 178.708 176.600 -0.145 0.000 1.050 56 K CA 1.309 57.467 56.287 -0.215 0.000 0.938 56 K CB -0.688 31.685 32.500 -0.211 0.000 0.718 56 K HN 0.310 nan 8.250 nan 0.000 0.442 57 Y N 1.339 121.476 120.300 -0.271 0.000 2.151 57 Y HA -0.257 4.294 4.550 0.003 0.000 0.284 57 Y C 2.316 178.095 175.900 -0.201 0.000 1.166 57 Y CA 0.469 58.397 58.100 -0.286 0.000 1.163 57 Y CB -0.350 37.775 38.460 -0.559 0.000 0.974 57 Y HN -0.028 nan 8.280 nan 0.000 0.511 58 L N -0.340 120.838 121.223 -0.074 0.000 2.072 58 L HA -0.191 4.151 4.340 0.003 0.000 0.205 58 L C 2.668 179.547 176.870 0.014 0.000 1.079 58 L CA 1.465 56.290 54.840 -0.025 0.000 0.752 58 L CB -0.651 41.386 42.059 -0.037 0.000 0.906 58 L HN 0.244 nan 8.230 nan 0.000 0.436 59 S N 0.038 115.722 115.700 -0.026 0.000 2.402 59 S HA -0.114 4.358 4.470 0.003 0.000 0.229 59 S C 2.166 176.796 174.600 0.051 0.000 1.021 59 S CA 0.704 58.898 58.200 -0.010 0.000 0.974 59 S CB -0.458 62.702 63.200 -0.066 0.000 0.800 59 S HN 0.331 nan 8.310 nan 0.000 0.484 60 A N 2.171 125.013 122.820 0.037 0.000 1.908 60 A HA 0.026 4.348 4.320 0.003 0.000 0.218 60 A C 2.209 179.834 177.584 0.068 0.000 1.181 60 A CA 1.613 53.681 52.037 0.052 0.000 0.627 60 A CB -0.802 18.235 19.000 0.060 0.000 0.818 60 A HN 0.600 nan 8.150 nan 0.000 0.445 61 I N -1.818 118.799 120.570 0.078 0.000 2.233 61 I HA -0.192 3.979 4.170 0.003 0.000 0.243 61 I C 2.576 178.744 176.117 0.085 0.000 1.093 61 I CA 1.321 62.665 61.300 0.074 0.000 1.380 61 I CB -0.602 37.443 38.000 0.074 0.000 1.067 61 I HN 0.510 nan 8.210 nan 0.000 0.413 62 H N 1.573 120.647 119.070 0.007 0.000 2.353 62 H HA -0.193 4.365 4.556 0.003 0.000 0.298 62 H C 2.327 177.656 175.328 0.002 0.000 1.103 62 H CA 2.190 58.240 56.048 0.003 0.000 1.293 62 H CB 0.061 29.820 29.762 -0.004 0.000 1.372 62 H HN 0.376 nan 8.280 nan 0.000 0.501 63 S N 0.016 115.817 115.700 0.169 0.000 2.507 63 S HA -0.029 4.443 4.470 0.003 0.000 0.235 63 S C 1.822 176.435 174.600 0.022 0.000 0.988 63 S CA 0.568 58.830 58.200 0.102 0.000 0.944 63 S CB -0.123 63.130 63.200 0.089 0.000 0.762 63 S HN 0.409 nan 8.310 nan 0.000 0.526 64 R N -0.580 119.924 120.500 0.007 0.000 2.472 64 R HA 0.349 4.691 4.340 0.003 0.000 0.279 64 R C -0.289 175.995 176.300 -0.027 0.000 0.953 64 R CA -0.129 55.968 56.100 -0.005 0.000 1.088 64 R CB 0.513 30.818 30.300 0.010 0.000 1.197 64 R HN 0.426 nan 8.270 nan 0.000 0.536 65 C N 0.714 119.975 119.300 -0.065 0.000 2.322 65 C HA 0.354 4.816 4.460 0.003 0.000 0.324 65 C C 0.390 175.317 174.990 -0.105 0.000 1.284 65 C CA -0.656 58.314 59.018 -0.080 0.000 1.606 65 C CB 0.822 28.504 27.740 -0.097 0.000 2.251 65 C HN 0.419 nan 8.230 nan 0.000 0.502 66 D N 1.790 122.149 120.400 -0.069 0.000 2.398 66 D HA 0.093 4.735 4.640 0.003 0.000 0.210 66 D C -0.101 176.167 176.300 -0.055 0.000 1.094 66 D CA 0.376 54.339 54.000 -0.062 0.000 0.839 66 D CB 0.153 40.930 40.800 -0.039 0.000 0.963 66 D HN 0.679 nan 8.370 nan 0.000 0.506 67 D N 1.452 121.820 120.400 -0.054 0.000 2.352 67 D HA 0.053 4.695 4.640 0.003 0.000 0.245 67 D C 1.594 177.864 176.300 -0.050 0.000 1.224 67 D CA -0.175 53.802 54.000 -0.039 0.000 0.879 67 D CB 0.902 41.686 40.800 -0.026 0.000 1.057 67 D HN 0.024 nan 8.370 nan 0.000 0.491 68 L N 2.954 124.153 121.223 -0.039 0.000 2.042 68 L HA -0.173 4.168 4.340 0.003 0.000 0.210 68 L C 2.074 178.934 176.870 -0.016 0.000 1.076 68 L CA 0.988 55.808 54.840 -0.033 0.000 0.749 68 L CB -0.193 41.854 42.059 -0.019 0.000 0.893 68 L HN 0.374 nan 8.230 nan 0.000 0.432 69 E N 0.187 120.382 120.200 -0.008 0.000 2.106 69 E HA -0.138 4.213 4.350 0.003 0.000 0.192 69 E C 2.177 178.781 176.600 0.007 0.000 0.984 69 E CA 1.246 57.648 56.400 0.003 0.000 0.806 69 E CB -0.113 29.590 29.700 0.005 0.000 0.750 69 E HN 0.394 nan 8.360 nan 0.000 0.458 70 A N 0.589 123.408 122.820 -0.002 0.000 1.930 70 A HA -0.157 4.165 4.320 0.003 0.000 0.217 70 A C 2.069 179.660 177.584 0.012 0.000 1.175 70 A CA 1.297 53.337 52.037 0.005 0.000 0.627 70 A CB -0.322 18.675 19.000 -0.004 0.000 0.815 70 A HN 0.097 nan 8.150 nan 0.000 0.443 71 R N -0.178 120.308 120.500 -0.024 0.000 2.096 71 R HA -0.112 4.230 4.340 0.003 0.000 0.235 71 R C 2.120 178.490 176.300 0.117 0.000 1.127 71 R CA 1.555 57.645 56.100 -0.017 0.000 0.968 71 R CB -0.310 29.856 30.300 -0.223 0.000 0.861 71 R HN 0.525 nan 8.270 nan 0.000 0.440 72 K N 0.697 121.137 120.400 0.066 0.000 2.026 72 K HA -0.105 4.217 4.320 0.003 0.000 0.208 72 K C 2.193 178.830 176.600 0.061 0.000 1.048 72 K CA 1.235 57.562 56.287 0.067 0.000 0.929 72 K CB -0.189 32.336 32.500 0.041 0.000 0.713 72 K HN 0.100 nan 8.250 nan 0.000 0.439 73 L N 0.825 122.079 121.223 0.051 0.000 2.046 73 L HA -0.214 4.127 4.340 0.003 0.000 0.208 73 L C 2.337 179.236 176.870 0.049 0.000 1.077 73 L CA 1.116 55.984 54.840 0.047 0.000 0.747 73 L CB -0.490 41.595 42.059 0.044 0.000 0.896 73 L HN 0.180 nan 8.230 nan 0.000 0.432 74 L N -0.600 120.668 121.223 0.076 0.000 2.083 74 L HA -0.248 4.094 4.340 0.003 0.000 0.209 74 L C 2.533 179.432 176.870 0.048 0.000 1.083 74 L CA 1.095 55.984 54.840 0.082 0.000 0.752 74 L CB -0.364 41.784 42.059 0.149 0.000 0.899 74 L HN 0.274 nan 8.230 nan 0.000 0.433 75 L N -0.428 120.840 121.223 0.074 0.000 2.017 75 L HA -0.250 4.091 4.340 0.003 0.000 0.208 75 L C 2.225 179.082 176.870 -0.021 0.000 1.073 75 L CA 1.455 56.293 54.840 -0.003 0.000 0.745 75 L CB -0.335 41.740 42.059 0.028 0.000 0.894 75 L HN 0.295 nan 8.230 nan 0.000 0.432 76 D N 0.010 120.410 120.400 0.001 0.000 2.116 76 D HA -0.215 4.427 4.640 0.003 0.000 0.193 76 D C 1.879 178.151 176.300 -0.046 0.000 0.998 76 D CA 1.459 55.457 54.000 -0.004 0.000 0.836 76 D CB -0.413 40.401 40.800 0.024 0.000 0.951 76 D HN 0.348 nan 8.370 nan 0.000 0.449 77 N N 0.197 118.834 118.700 -0.105 0.000 2.120 77 N HA -0.078 4.664 4.740 0.003 0.000 0.188 77 N C 0.929 176.320 175.510 -0.199 0.000 1.024 77 N CA 0.162 53.029 53.050 -0.304 0.000 0.852 77 N CB -0.389 37.902 38.487 -0.327 0.000 1.003 77 N HN 0.173 nan 8.380 nan 0.000 0.424 81 E N 1.067 121.058 120.200 -0.348 0.000 2.107 81 E HA -0.060 4.292 4.350 0.003 0.000 0.191 81 E C 1.335 177.769 176.600 -0.276 0.000 0.982 81 E CA 1.003 57.139 56.400 -0.440 0.000 0.809 81 E CB 0.589 30.227 29.700 -0.105 0.000 0.756 81 E HN 0.445 nan 8.360 nan 0.000 0.459 82 E N -0.171 119.937 120.200 -0.153 0.000 2.474 82 E HA 0.018 4.370 4.350 0.003 0.000 0.215 82 E C 0.234 176.814 176.600 -0.034 0.000 0.867 82 E CA -0.208 56.154 56.400 -0.064 0.000 1.135 82 E CB 0.500 30.171 29.700 -0.049 0.000 1.147 82 E HN -0.053 nan 8.360 nan 0.000 0.534 83 N N 0.318 118.990 118.700 -0.046 0.000 2.513 83 N HA 0.357 5.099 4.740 0.003 0.000 0.274 83 N C -0.063 175.452 175.510 0.009 0.000 1.189 83 N CA 1.423 54.466 53.050 -0.012 0.000 0.975 83 N CB 1.234 39.710 38.487 -0.019 0.000 1.157 83 N HN 0.273 nan 8.380 nan 0.000 0.465 84 G N 0.508 109.335 108.800 0.045 0.000 2.796 84 G HA2 -0.159 3.803 3.960 0.003 0.000 0.571 84 G HA3 -0.159 3.803 3.960 0.003 0.000 0.571 84 G C -1.715 173.275 174.900 0.149 0.000 1.370 84 G CA -0.187 44.962 45.100 0.081 0.000 0.856 84 G HN 0.755 nan 8.290 nan 0.000 0.538 85 Y N 1.432 121.754 120.300 0.036 0.000 2.421 85 Y HA 0.650 5.202 4.550 0.003 0.000 0.339 85 Y C -1.878 174.053 175.900 0.052 0.000 0.996 85 Y CA -1.582 56.548 58.100 0.049 0.000 1.046 85 Y CB 1.990 40.477 38.460 0.044 0.000 1.226 85 Y HN 0.744 nan 8.280 nan 0.000 0.445 86 P HA 0.259 nan 4.420 nan 0.000 0.285 86 P C -1.138 176.034 177.300 -0.213 0.000 1.259 86 P CA -0.381 62.204 63.100 -0.859 0.000 0.794 86 P CB 1.269 32.545 31.700 -0.706 0.000 0.940 87 N N 0.395 119.064 118.700 -0.051 0.000 2.476 87 N HA 0.044 4.786 4.740 0.003 0.000 0.287 87 N C 1.043 176.687 175.510 0.223 0.000 1.262 87 N CA -0.332 52.762 53.050 0.073 0.000 0.980 87 N CB -0.225 38.295 38.487 0.055 0.000 1.163 87 N HN 0.427 nan 8.380 nan 0.000 0.592 88 H N -0.989 118.140 119.070 0.098 0.000 2.387 88 H HA 0.032 4.590 4.556 0.003 0.000 0.299 88 H C 1.439 176.943 175.328 0.293 0.000 1.090 88 H CA 1.130 57.316 56.048 0.230 0.000 1.332 88 H CB 0.020 29.930 29.762 0.246 0.000 1.386 88 H HN 0.364 nan 8.280 nan 0.000 0.516 89 I N 1.081 121.836 120.570 0.308 0.000 2.142 89 I HA -0.283 3.889 4.170 0.003 0.000 0.240 89 I C 2.014 178.283 176.117 0.254 0.000 1.078 89 I CA 1.218 62.679 61.300 0.268 0.000 1.343 89 I CB -0.192 37.923 38.000 0.191 0.000 1.046 89 I HN 0.210 nan 8.210 nan 0.000 0.405 90 D N 0.880 121.392 120.400 0.186 0.000 2.133 90 D HA -0.195 4.447 4.640 0.003 0.000 0.195 90 D C 2.310 178.652 176.300 0.070 0.000 0.997 90 D CA 1.466 55.535 54.000 0.116 0.000 0.840 90 D CB -0.385 40.426 40.800 0.019 0.000 0.947 90 D HN 0.339 nan 8.370 nan 0.000 0.452 91 L N -0.360 120.942 121.223 0.131 0.000 2.093 91 L HA -0.097 4.245 4.340 0.003 0.000 0.208 91 L C 2.575 179.518 176.870 0.121 0.000 1.085 91 L CA 0.682 55.601 54.840 0.132 0.000 0.755 91 L CB -0.287 41.891 42.059 0.197 0.000 0.904 91 L HN 0.234 nan 8.230 nan 0.000 0.435 92 W N 1.848 123.116 121.300 -0.055 0.000 2.381 92 W HA -0.188 4.473 4.660 0.002 0.000 0.301 92 W C 2.237 178.595 176.519 -0.268 0.000 1.205 92 W CA 1.385 58.545 57.345 -0.308 0.000 1.285 92 W CB 0.011 29.219 29.460 -0.419 0.000 1.133 92 W HN 0.116 nan 8.180 nan 0.000 0.521 93 K N 0.304 120.577 120.400 -0.212 0.000 2.103 93 K HA -0.234 4.088 4.320 0.003 0.000 0.207 93 K C 1.989 177.994 176.600 -0.993 0.000 1.048 93 K CA 1.709 57.583 56.287 -0.688 0.000 0.930 93 K CB -0.464 31.743 32.500 -0.489 0.000 0.716 93 K HN 0.362 nan 8.250 nan 0.000 0.444 94 Q N -0.139 119.397 119.800 -0.439 0.000 2.084 94 Q HA -0.162 4.180 4.340 0.003 0.000 0.202 94 Q C 2.005 177.905 176.000 -0.167 0.000 0.978 94 Q CA 1.388 57.064 55.803 -0.212 0.000 0.844 94 Q CB -0.220 28.507 28.738 -0.018 0.000 0.898 94 Q HN 0.253 nan 8.270 nan 0.000 0.426 95 F N 0.926 120.655 119.950 -0.369 0.000 2.134 95 F HA -0.201 4.328 4.527 0.003 0.000 0.299 95 F C 1.933 177.525 175.800 -0.348 0.000 1.097 95 F CA 0.996 58.807 58.000 -0.314 0.000 1.264 95 F CB -0.436 38.210 39.000 -0.590 0.000 1.001 95 F HN -0.202 nan 8.300 nan 0.000 0.479 96 V N 0.231 119.662 119.914 -0.806 0.000 2.287 96 V HA -0.322 3.800 4.120 0.003 0.000 0.248 96 V C 2.437 178.360 176.094 -0.285 0.000 1.053 96 V CA 2.045 63.928 62.300 -0.695 0.000 1.027 96 V CB -0.994 30.444 31.823 -0.641 0.000 0.646 96 V HN 0.258 nan 8.190 nan 0.000 0.447 97 F N 0.954 120.758 119.950 -0.243 0.000 2.171 97 F HA -0.096 4.433 4.527 0.003 0.000 0.300 97 F C 2.451 178.162 175.800 -0.149 0.000 1.090 97 F CA 0.873 58.779 58.000 -0.155 0.000 1.293 97 F CB -1.596 37.345 39.000 -0.099 0.000 1.013 97 F HN 0.156 nan 8.300 nan 0.000 0.486 98 A N -0.253 122.579 122.820 0.019 0.000 2.121 98 A HA -0.029 4.293 4.320 0.003 0.000 0.218 98 A C 2.131 179.667 177.584 -0.080 0.000 1.154 98 A CA 0.745 52.747 52.037 -0.058 0.000 0.679 98 A CB -1.001 17.979 19.000 -0.033 0.000 0.795 98 A HN 0.400 nan 8.150 nan 0.000 0.458 99 L N -1.424 119.738 121.223 -0.102 0.000 2.599 99 L HA 0.140 4.482 4.340 0.003 0.000 0.230 99 L C 1.734 178.583 176.870 -0.035 0.000 1.141 99 L CA 0.631 55.431 54.840 -0.067 0.000 0.877 99 L CB -0.101 41.795 42.059 -0.270 0.000 1.009 99 L HN 0.582 nan 8.230 nan 0.000 0.447 100 G N -0.456 108.327 108.800 -0.027 0.000 2.176 100 G HA2 -0.239 3.723 3.960 0.003 0.000 0.232 100 G HA3 -0.239 3.723 3.960 0.003 0.000 0.232 100 G C 0.249 175.146 174.900 -0.005 0.000 0.986 100 G CA -0.030 45.062 45.100 -0.014 0.000 0.643 100 G HN 0.077 nan 8.290 nan 0.000 0.522 101 V N 2.394 122.312 119.914 0.007 0.000 2.583 101 V HA 0.572 4.694 4.120 0.003 0.000 0.287 101 V C 1.289 177.416 176.094 0.056 0.000 1.051 101 V CA 0.422 62.741 62.300 0.031 0.000 1.010 101 V CB 1.306 33.141 31.823 0.019 0.000 0.988 101 V HN 0.750 nan 8.190 nan 0.000 0.478 102 T N 2.897 117.448 114.554 -0.004 0.000 2.918 102 T HA 0.347 4.699 4.350 0.003 0.000 0.283 102 T C -1.745 172.896 174.700 -0.099 0.000 1.001 102 T CA -1.887 60.138 62.100 -0.124 0.000 1.041 102 T CB 1.618 70.426 68.868 -0.101 0.000 1.028 102 T HN 0.415 nan 8.240 nan 0.000 0.511 103 P HA -0.127 nan 4.420 nan 0.000 0.216 103 P C 1.621 178.947 177.300 0.043 0.000 1.153 103 P CA 0.906 63.925 63.100 -0.133 0.000 0.858 103 P CB 0.113 31.639 31.700 -0.290 0.000 0.789 104 E N 0.008 120.204 120.200 -0.006 0.000 2.031 104 E HA -0.201 4.150 4.350 0.003 0.000 0.193 104 E C 1.961 178.604 176.600 0.072 0.000 0.994 104 E CA 1.306 57.727 56.400 0.035 0.000 0.800 104 E CB -0.411 29.294 29.700 0.009 0.000 0.752 104 E HN 0.338 nan 8.360 nan 0.000 0.447 105 E N 0.436 120.673 120.200 0.062 0.000 2.130 105 E HA -0.228 4.123 4.350 0.003 0.000 0.196 105 E C 2.146 178.825 176.600 0.132 0.000 0.998 105 E CA 1.042 57.496 56.400 0.091 0.000 0.806 105 E CB -0.165 29.577 29.700 0.069 0.000 0.738 105 E HN 0.080 nan 8.360 nan 0.000 0.459 106 L N 1.305 122.606 121.223 0.131 0.000 2.056 106 L HA -0.154 4.187 4.340 0.003 0.000 0.207 106 L C 1.900 178.894 176.870 0.207 0.000 1.078 106 L CA 1.777 56.690 54.840 0.123 0.000 0.749 106 L CB -0.142 41.949 42.059 0.054 0.000 0.901 106 L HN -0.069 nan 8.230 nan 0.000 0.433 107 E N -0.161 120.161 120.200 0.204 0.000 2.268 107 E HA -0.052 4.300 4.350 0.003 0.000 0.195 107 E C 2.060 178.776 176.600 0.194 0.000 0.995 107 E CA 1.026 57.562 56.400 0.227 0.000 0.836 107 E CB -0.281 29.526 29.700 0.179 0.000 0.763 107 E HN 0.630 nan 8.360 nan 0.000 0.491 108 A N 0.268 123.193 122.820 0.175 0.000 2.095 108 A HA -0.052 4.270 4.320 0.003 0.000 0.212 108 A C 0.912 178.596 177.584 0.167 0.000 1.162 108 A CA -0.020 52.102 52.037 0.142 0.000 0.753 108 A CB -0.502 18.564 19.000 0.110 0.000 0.840 108 A HN 0.216 nan 8.150 nan 0.000 0.468 109 H N 1.813 120.959 119.070 0.126 0.000 3.157 109 H HA 0.101 4.658 4.556 0.003 0.000 0.299 109 H C -0.282 175.124 175.328 0.131 0.000 0.961 109 H CA 0.450 56.579 56.048 0.135 0.000 1.428 109 H CB 0.268 30.132 29.762 0.170 0.000 1.459 109 H HN 0.189 nan 8.280 nan 0.000 0.566 110 E N 7.000 126.993 120.200 -0.345 0.000 2.152 110 E HA 0.158 4.510 4.350 0.003 0.000 0.285 110 E C -2.245 174.096 176.600 -0.432 0.000 1.043 110 E CA -1.927 54.319 56.400 -0.257 0.000 0.839 110 E CB 0.816 30.429 29.700 -0.144 0.000 1.069 110 E HN 0.626 nan 8.360 nan 0.000 0.399 111 P HA -0.087 nan 4.420 nan 0.000 0.262 111 P C -0.112 177.188 177.300 0.001 0.000 1.182 111 P CA 0.234 63.349 63.100 0.026 0.000 0.761 111 P CB 0.421 32.173 31.700 0.085 0.000 0.795 112 S N 2.422 118.173 115.700 0.085 0.000 2.576 112 S HA 0.033 4.504 4.470 0.003 0.000 0.272 112 S C 1.228 175.853 174.600 0.041 0.000 1.352 112 S CA -0.313 57.916 58.200 0.048 0.000 1.021 112 S CB 0.519 63.757 63.200 0.063 0.000 0.887 112 S HN 0.370 nan 8.310 nan 0.000 0.542 113 E N 1.563 121.771 120.200 0.014 0.000 2.160 113 E HA -0.144 4.208 4.350 0.003 0.000 0.195 113 E C 2.303 178.920 176.600 0.029 0.000 0.991 113 E CA 1.558 57.967 56.400 0.014 0.000 0.810 113 E CB -1.014 28.688 29.700 0.003 0.000 0.742 113 E HN 0.831 nan 8.360 nan 0.000 0.466 114 A N 1.269 124.112 122.820 0.037 0.000 1.969 114 A HA -0.025 4.297 4.320 0.003 0.000 0.218 114 A C 2.396 180.078 177.584 0.163 0.000 1.169 114 A CA 1.792 53.877 52.037 0.079 0.000 0.635 114 A CB -0.404 18.613 19.000 0.030 0.000 0.810 114 A HN 0.266 nan 8.150 nan 0.000 0.445 115 A N -0.141 122.795 122.820 0.193 0.000 1.898 115 A HA -0.105 4.217 4.320 0.003 0.000 0.216 115 A C 2.091 179.671 177.584 -0.007 0.000 1.181 115 A CA 1.703 53.780 52.037 0.067 0.000 0.620 115 A CB -0.389 18.710 19.000 0.166 0.000 0.819 115 A HN 0.501 nan 8.150 nan 0.000 0.442 116 K N -0.281 120.137 120.400 0.030 0.000 2.097 116 K HA -0.048 4.274 4.320 0.003 0.000 0.206 116 K C 2.172 178.780 176.600 0.014 0.000 1.049 116 K CA 1.097 57.395 56.287 0.019 0.000 0.933 116 K CB -0.253 32.257 32.500 0.017 0.000 0.717 116 K HN 0.452 nan 8.250 nan 0.000 0.442 117 A N 1.562 124.389 122.820 0.012 0.000 1.968 117 A HA -0.154 4.168 4.320 0.003 0.000 0.217 117 A C 2.004 179.582 177.584 -0.011 0.000 1.169 117 A CA 1.293 53.332 52.037 0.003 0.000 0.638 117 A CB -0.256 18.749 19.000 0.009 0.000 0.812 117 A HN 0.210 nan 8.150 nan 0.000 0.446 118 K N 0.006 120.388 120.400 -0.031 0.000 2.025 118 K HA -0.086 4.236 4.320 0.003 0.000 0.207 118 K C 1.749 178.390 176.600 0.068 0.000 1.049 118 K CA 1.712 57.956 56.287 -0.071 0.000 0.933 118 K CB -0.301 32.055 32.500 -0.240 0.000 0.714 118 K HN 0.186 nan 8.250 nan 0.000 0.438 119 V N 1.560 121.531 119.914 0.094 0.000 2.407 119 V HA -0.226 3.895 4.120 0.003 0.000 0.248 119 V C 2.506 178.731 176.094 0.218 0.000 1.055 119 V CA 1.984 64.444 62.300 0.267 0.000 1.049 119 V CB -0.643 31.282 31.823 0.169 0.000 0.662 119 V HN 0.529 nan 8.190 nan 0.000 0.455 120 A N -0.640 122.236 122.820 0.093 0.000 1.969 120 A HA -0.172 4.149 4.320 0.003 0.000 0.218 120 A C 2.376 179.961 177.584 0.001 0.000 1.169 120 A CA 2.163 54.226 52.037 0.043 0.000 0.635 120 A CB -0.774 18.230 19.000 0.006 0.000 0.810 120 A HN 0.493 nan 8.150 nan 0.000 0.445 121 T N -0.012 114.528 114.554 -0.024 0.000 2.674 121 T HA -0.007 4.345 4.350 0.003 0.000 0.265 121 T C 0.758 175.416 174.700 -0.070 0.000 1.039 121 T CA 0.916 62.969 62.100 -0.079 0.000 1.150 121 T CB -0.433 68.342 68.868 -0.155 0.000 0.864 121 T HN 0.342 nan 8.240 nan 0.000 0.427 125 W N 1.029 122.283 121.300 -0.077 0.000 2.409 125 W HA -0.021 4.640 4.660 0.003 0.000 0.299 125 W C 1.968 178.462 176.519 -0.042 0.000 1.203 125 W CA 1.028 58.333 57.345 -0.066 0.000 1.298 125 W CB -0.118 29.288 29.460 -0.090 0.000 1.127 125 W HN 0.149 nan 8.180 nan 0.000 0.528 126 C N -0.544 118.860 119.300 0.173 0.000 2.448 126 C HA -0.089 4.372 4.460 0.003 0.000 0.280 126 C C 2.433 177.467 174.990 0.074 0.000 1.398 126 C CA 1.644 60.730 59.018 0.113 0.000 1.774 126 C CB -1.668 26.126 27.740 0.090 0.000 1.888 126 C HN 0.437 nan 8.230 nan 0.000 0.519 127 T N -1.811 112.766 114.554 0.038 0.000 3.086 127 T HA 0.311 4.663 4.350 0.003 0.000 0.250 127 T C 0.880 175.569 174.700 -0.018 0.000 1.074 127 T CA 0.516 62.621 62.100 0.008 0.000 0.988 127 T CB 0.064 68.925 68.868 -0.011 0.000 0.988 127 T HN 0.451 nan 8.240 nan 0.000 0.530 128 G N 1.231 110.021 108.800 -0.017 0.000 2.525 128 G HA2 0.379 4.341 3.960 0.003 0.000 0.287 128 G HA3 0.379 4.341 3.960 0.003 0.000 0.287 128 G C 0.120 175.020 174.900 -0.000 0.000 1.350 128 G CA -0.440 44.630 45.100 -0.050 0.000 1.039 128 G HN 0.214 nan 8.290 nan 0.000 0.513 129 D N -0.928 119.469 120.400 -0.006 0.000 2.317 129 D HA 0.012 4.654 4.640 0.003 0.000 0.211 129 D C 1.170 177.494 176.300 0.039 0.000 0.966 129 D CA 0.593 54.599 54.000 0.010 0.000 0.876 129 D CB 0.147 40.946 40.800 -0.001 0.000 0.927 129 D HN 0.189 nan 8.370 nan 0.000 0.519 130 S N 0.266 116.018 115.700 0.086 0.000 2.448 130 S HA 0.295 4.767 4.470 0.003 0.000 0.320 130 S C 1.124 175.782 174.600 0.096 0.000 1.071 130 S CA -0.711 57.544 58.200 0.091 0.000 1.113 130 S CB 0.395 63.669 63.200 0.123 0.000 0.972 130 S HN 0.014 nan 8.310 nan 0.000 0.465 131 L N 4.571 125.828 121.223 0.057 0.000 2.093 131 L HA -0.010 4.331 4.340 0.003 0.000 0.208 131 L C 2.878 179.780 176.870 0.055 0.000 1.085 131 L CA 1.491 56.363 54.840 0.054 0.000 0.755 131 L CB -0.745 41.332 42.059 0.030 0.000 0.904 131 L HN 0.791 nan 8.230 nan 0.000 0.435 132 A N 0.199 123.042 122.820 0.038 0.000 1.902 132 A HA -0.132 4.189 4.320 0.003 0.000 0.217 132 A C 2.545 180.141 177.584 0.020 0.000 1.181 132 A CA 1.660 53.714 52.037 0.028 0.000 0.623 132 A CB -0.663 18.341 19.000 0.007 0.000 0.818 132 A HN 0.381 nan 8.150 nan 0.000 0.443 133 A N -0.435 122.398 122.820 0.022 0.000 1.930 133 A HA 0.153 4.475 4.320 0.003 0.000 0.217 133 A C 2.385 179.967 177.584 -0.004 0.000 1.175 133 A CA 1.810 53.820 52.037 -0.045 0.000 0.627 133 A CB -1.347 17.673 19.000 0.034 0.000 0.815 133 A HN 0.712 nan 8.150 nan 0.000 0.443 134 G N -0.325 108.551 108.800 0.126 0.000 2.446 134 G HA2 -0.181 3.781 3.960 0.003 0.000 0.217 134 G HA3 -0.181 3.781 3.960 0.003 0.000 0.217 134 G C 1.494 176.448 174.900 0.090 0.000 1.168 134 G CA 1.439 46.626 45.100 0.143 0.000 0.771 134 G HN 0.347 nan 8.290 nan 0.000 0.551 135 V N 1.432 121.393 119.914 0.077 0.000 2.453 135 V HA -0.043 4.079 4.120 0.003 0.000 0.247 135 V C 3.289 179.458 176.094 0.125 0.000 1.048 135 V CA 1.761 64.121 62.300 0.100 0.000 1.049 135 V CB -0.766 31.106 31.823 0.082 0.000 0.672 135 V HN 0.479 nan 8.190 nan 0.000 0.457 136 A N 0.251 123.105 122.820 0.058 0.000 1.933 136 A HA -0.125 4.197 4.320 0.003 0.000 0.218 136 A C 2.435 180.049 177.584 0.050 0.000 1.175 136 A CA 2.038 54.111 52.037 0.059 0.000 0.628 136 A CB -0.691 18.280 19.000 -0.048 0.000 0.814 136 A HN 0.560 nan 8.150 nan 0.000 0.444 137 A N -0.022 122.764 122.820 -0.056 0.000 1.877 137 A HA -0.068 4.254 4.320 0.003 0.000 0.216 137 A C 2.158 179.873 177.584 0.218 0.000 1.186 137 A CA 1.559 53.550 52.037 -0.077 0.000 0.620 137 A CB -0.624 18.310 19.000 -0.111 0.000 0.822 137 A HN 0.490 nan 8.150 nan 0.000 0.443 138 L N -2.289 119.104 121.223 0.283 0.000 2.056 138 L HA -0.170 4.171 4.340 0.003 0.000 0.207 138 L C 2.618 179.765 176.870 0.462 0.000 1.078 138 L CA 1.730 56.820 54.840 0.417 0.000 0.749 138 L CB -0.781 41.452 42.059 0.290 0.000 0.901 138 L HN 0.569 nan 8.230 nan 0.000 0.433 139 Y N 1.009 121.446 120.300 0.228 0.000 2.207 139 Y HA -0.254 4.298 4.550 0.003 0.000 0.287 139 Y C 2.701 178.706 175.900 0.175 0.000 1.156 139 Y CA 1.637 59.846 58.100 0.181 0.000 1.182 139 Y CB -0.194 38.328 38.460 0.104 0.000 0.979 139 Y HN 0.052 nan 8.280 nan 0.000 0.521 140 S N -0.837 114.976 115.700 0.188 0.000 2.469 140 S HA -0.171 4.301 4.470 0.003 0.000 0.238 140 S C 1.375 176.038 174.600 0.105 0.000 0.998 140 S CA 1.273 59.515 58.200 0.070 0.000 0.957 140 S CB -0.484 62.751 63.200 0.058 0.000 0.764 140 S HN 0.724 nan 8.310 nan 0.000 0.514 141 Y N 1.514 121.893 120.300 0.132 0.000 2.351 141 Y HA 0.225 4.777 4.550 0.003 0.000 0.291 141 Y C 2.073 178.021 175.900 0.080 0.000 1.153 141 Y CA 0.724 58.934 58.100 0.184 0.000 1.193 141 Y CB -0.326 38.407 38.460 0.454 0.000 1.187 141 Y HN 0.076 nan 8.280 nan 0.000 0.524 142 E N 0.136 120.436 120.200 0.167 0.000 2.130 142 E HA -0.223 4.129 4.350 0.003 0.000 0.196 142 E C 2.186 178.691 176.600 -0.158 0.000 0.998 142 E CA 1.741 58.148 56.400 0.012 0.000 0.806 142 E CB -0.198 29.643 29.700 0.235 0.000 0.738 142 E HN 0.585 nan 8.360 nan 0.000 0.459 143 S N 0.563 116.066 115.700 -0.329 0.000 2.419 143 S HA -0.212 4.260 4.470 0.003 0.000 0.233 143 S C 1.791 176.249 174.600 -0.236 0.000 1.016 143 S CA 0.970 58.917 58.200 -0.422 0.000 0.974 143 S CB -0.161 62.481 63.200 -0.930 0.000 0.786 143 S HN 0.274 nan 8.310 nan 0.000 0.492 144 Q N 0.031 119.677 119.800 -0.255 0.000 2.331 144 Q HA 0.180 4.521 4.340 0.003 0.000 0.203 144 Q C 1.913 177.808 176.000 -0.174 0.000 0.944 144 Q CA 0.535 56.210 55.803 -0.213 0.000 0.892 144 Q CB -0.155 28.297 28.738 -0.477 0.000 0.983 144 Q HN 0.501 nan 8.270 nan 0.000 0.482 145 I N 1.146 121.575 120.570 -0.235 0.000 2.252 145 I HA -0.140 4.032 4.170 0.003 0.000 0.245 145 I C -0.698 175.368 176.117 -0.084 0.000 1.102 145 I CA 1.030 62.218 61.300 -0.186 0.000 1.385 145 I CB -2.052 35.825 38.000 -0.206 0.000 1.064 145 I HN 0.040 nan 8.210 nan 0.000 0.414 146 P HA -0.200 nan 4.420 nan 0.000 0.215 146 P C 1.908 179.181 177.300 -0.044 0.000 1.163 146 P CA 1.683 64.755 63.100 -0.048 0.000 0.894 146 P CB -0.210 31.462 31.700 -0.047 0.000 0.791 147 R N -0.586 119.892 120.500 -0.037 0.000 2.075 147 R HA -0.047 4.294 4.340 0.003 0.000 0.232 147 R C 2.314 178.563 176.300 -0.084 0.000 1.126 147 R CA 1.196 57.269 56.100 -0.045 0.000 0.963 147 R CB -0.758 29.523 30.300 -0.031 0.000 0.858 147 R HN 0.195 nan 8.270 nan 0.000 0.435 148 I N 0.420 120.926 120.570 -0.107 0.000 2.252 148 I HA -0.245 3.927 4.170 0.003 0.000 0.245 148 I C 2.560 178.536 176.117 -0.235 0.000 1.102 148 I CA 1.199 62.356 61.300 -0.238 0.000 1.385 148 I CB -0.376 37.449 38.000 -0.292 0.000 1.064 148 I HN 0.208 nan 8.210 nan 0.000 0.414 149 A N 1.909 124.666 122.820 -0.104 0.000 1.883 149 A HA -0.247 4.075 4.320 0.003 0.000 0.217 149 A C 2.363 179.865 177.584 -0.137 0.000 1.186 149 A CA 2.143 54.166 52.037 -0.023 0.000 0.624 149 A CB -0.738 18.350 19.000 0.147 0.000 0.822 149 A HN 0.526 nan 8.150 nan 0.000 0.444 150 R N -1.321 119.122 120.500 -0.096 0.000 2.189 150 R HA -0.003 4.339 4.340 0.003 0.000 0.218 150 R C 1.548 177.778 176.300 -0.117 0.000 1.074 150 R CA 1.204 57.246 56.100 -0.097 0.000 0.991 150 R CB -0.322 29.945 30.300 -0.055 0.000 0.883 150 R HN 0.347 nan 8.270 nan 0.000 0.457 151 E N 1.769 121.890 120.200 -0.132 0.000 2.107 151 E HA -0.095 4.256 4.350 0.003 0.000 0.191 151 E C 1.632 178.201 176.600 -0.052 0.000 0.982 151 E CA 1.094 57.449 56.400 -0.075 0.000 0.809 151 E CB 0.075 29.717 29.700 -0.095 0.000 0.756 151 E HN 0.323 nan 8.360 nan 0.000 0.459 152 K N 0.268 120.474 120.400 -0.324 0.000 2.057 152 K HA -0.037 4.284 4.320 0.003 0.000 0.206 152 K C 2.220 178.672 176.600 -0.247 0.000 1.050 152 K CA 0.761 56.778 56.287 -0.451 0.000 0.935 152 K CB -0.080 31.749 32.500 -1.118 0.000 0.715 152 K HN 0.046 nan 8.250 nan 0.000 0.439 153 I N 0.370 120.702 120.570 -0.397 0.000 2.179 153 I HA -0.313 3.858 4.170 0.003 0.000 0.242 153 I C 2.593 178.532 176.117 -0.297 0.000 1.088 153 I CA 1.133 62.134 61.300 -0.497 0.000 1.357 153 I CB -0.209 37.490 38.000 -0.502 0.000 1.051 153 I HN 0.182 nan 8.210 nan 0.000 0.409 154 R N 0.829 121.247 120.500 -0.136 0.000 2.096 154 R HA -0.193 4.149 4.340 0.003 0.000 0.240 154 R C 2.275 178.541 176.300 -0.058 0.000 1.139 154 R CA 1.980 58.033 56.100 -0.078 0.000 0.952 154 R CB -0.639 29.653 30.300 -0.014 0.000 0.854 154 R HN 0.475 nan 8.270 nan 0.000 0.436 155 G N 0.655 109.545 108.800 0.150 0.000 2.402 155 G HA2 -0.200 3.762 3.960 0.003 0.000 0.216 155 G HA3 -0.200 3.762 3.960 0.003 0.000 0.216 155 G C 1.536 176.482 174.900 0.077 0.000 1.162 155 G CA 0.370 45.554 45.100 0.140 0.000 0.777 155 G HN 0.225 nan 8.290 nan 0.000 0.539 156 L N 0.497 121.753 121.223 0.055 0.000 2.079 156 L HA -0.118 4.223 4.340 0.003 0.000 0.210 156 L C 3.136 180.026 176.870 0.034 0.000 1.081 156 L CA 1.550 56.335 54.840 -0.092 0.000 0.752 156 L CB -0.624 41.154 42.059 -0.468 0.000 0.896 156 L HN 0.183 nan 8.230 nan 0.000 0.433 157 T N -1.314 113.215 114.554 -0.042 0.000 2.732 157 T HA -0.185 4.167 4.350 0.003 0.000 0.261 157 T C 1.817 176.462 174.700 -0.091 0.000 1.040 157 T CA 1.377 63.481 62.100 0.007 0.000 1.145 157 T CB 0.007 68.843 68.868 -0.054 0.000 0.866 157 T HN 0.209 nan 8.240 nan 0.000 0.427 158 E N -0.465 119.553 120.200 -0.303 0.000 2.216 158 E HA 0.034 4.386 4.350 0.003 0.000 0.192 158 E C 1.008 177.200 176.600 -0.679 0.000 0.988 158 E CA 0.913 56.967 56.400 -0.578 0.000 0.834 158 E CB 0.080 29.229 29.700 -0.920 0.000 0.772 158 E HN 0.716 nan 8.360 nan 0.000 0.479 159 Y N -3.089 117.070 120.300 -0.235 0.000 2.452 159 Y HA 0.238 4.790 4.550 0.003 0.000 0.262 159 Y C 0.573 176.042 175.900 -0.718 0.000 1.089 159 Y CA -0.420 57.351 58.100 -0.549 0.000 1.262 159 Y CB 0.646 38.587 38.460 -0.865 0.000 1.236 159 Y HN -0.061 nan 8.280 nan 0.000 0.512 160 F N -0.348 119.603 119.950 0.001 0.000 2.654 160 F HA 0.460 4.988 4.527 0.002 0.000 0.303 160 F C 1.463 177.415 175.800 0.254 0.000 1.099 160 F CA 0.187 58.228 58.000 0.069 0.000 1.270 160 F CB 0.975 39.955 39.000 -0.032 0.000 1.024 160 F HN 0.046 nan 8.300 nan 0.000 0.548 161 G N 0.232 109.214 108.800 0.303 0.000 2.143 161 G HA2 -0.323 3.639 3.960 0.003 0.000 0.248 161 G HA3 -0.323 3.639 3.960 0.003 0.000 0.248 161 G C 0.027 175.132 174.900 0.342 0.000 0.991 161 G CA -0.475 44.774 45.100 0.248 0.000 0.689 161 G HN 0.163 nan 8.290 nan 0.000 0.522 162 F N 2.579 122.628 119.950 0.165 0.000 2.679 162 F HA 0.348 4.876 4.527 0.003 0.000 0.351 162 F C 1.915 177.842 175.800 0.213 0.000 1.279 162 F CA -0.130 58.003 58.000 0.222 0.000 1.227 162 F CB 0.276 39.494 39.000 0.363 0.000 1.623 162 F HN 0.235 nan 8.300 nan 0.000 0.666 163 S N -0.312 115.513 115.700 0.209 0.000 2.527 163 S HA -0.050 4.422 4.470 0.003 0.000 0.222 163 S C 0.730 175.397 174.600 0.111 0.000 0.985 163 S CA -0.081 58.208 58.200 0.148 0.000 0.921 163 S CB -0.301 62.945 63.200 0.075 0.000 0.772 163 S HN 0.446 nan 8.310 nan 0.000 0.529 164 N N 2.391 121.131 118.700 0.067 0.000 2.485 164 N HA 0.416 5.157 4.740 0.003 0.000 0.243 164 N C -2.349 173.092 175.510 -0.116 0.000 0.987 164 N CA -2.500 50.540 53.050 -0.017 0.000 0.940 164 N CB 1.521 39.974 38.487 -0.057 0.000 1.122 164 N HN -0.128 nan 8.380 nan 0.000 0.509 165 P HA -0.132 nan 4.420 nan 0.000 0.218 165 P C 0.501 177.429 177.300 -0.620 0.000 1.146 165 P CA 1.168 63.859 63.100 -0.681 0.000 0.813 165 P CB 0.356 31.889 31.700 -0.278 0.000 0.778 166 E N -0.845 119.192 120.200 -0.273 0.000 2.338 166 E HA -0.148 4.204 4.350 0.003 0.000 0.197 166 E C 1.168 177.715 176.600 -0.088 0.000 1.007 166 E CA 0.566 56.873 56.400 -0.155 0.000 0.849 166 E CB -0.281 29.372 29.700 -0.077 0.000 0.774 166 E HN 0.305 nan 8.360 nan 0.000 0.506 167 D N -0.158 120.198 120.400 -0.074 0.000 2.312 167 D HA -0.116 4.525 4.640 0.003 0.000 0.211 167 D C 0.608 177.189 176.300 0.469 0.000 0.964 167 D CA 0.800 54.878 54.000 0.129 0.000 0.877 167 D CB 0.140 40.921 40.800 -0.032 0.000 0.924 167 D HN 0.447 nan 8.370 nan 0.000 0.515 168 Y N -2.284 118.265 120.300 0.415 0.000 2.734 168 Y HA 0.721 5.272 4.550 0.003 0.000 0.278 168 Y C 1.516 177.548 175.900 0.221 0.000 1.108 168 Y CA -0.895 57.438 58.100 0.388 0.000 1.211 168 Y CB -0.301 38.396 38.460 0.394 0.000 1.182 168 Y HN -0.175 nan 8.280 nan 0.000 0.547 169 A N 0.537 123.427 122.820 0.117 0.000 1.948 169 A HA -0.288 4.034 4.320 0.003 0.000 0.220 169 A C 1.917 179.526 177.584 0.043 0.000 1.177 169 A CA 2.052 54.121 52.037 0.053 0.000 0.636 169 A CB -1.135 17.866 19.000 0.001 0.000 0.815 169 A HN 0.756 nan 8.150 nan 0.000 0.449 170 Y N -0.584 119.625 120.300 -0.151 0.000 2.151 170 Y HA -0.280 4.272 4.550 0.003 0.000 0.284 170 Y C 1.896 177.603 175.900 -0.322 0.000 1.166 170 Y CA 2.307 60.209 58.100 -0.331 0.000 1.163 170 Y CB -0.393 37.684 38.460 -0.638 0.000 0.974 170 Y HN 0.321 nan 8.280 nan 0.000 0.511 171 F N -1.269 118.747 119.950 0.110 0.000 2.219 171 F HA -0.121 4.408 4.527 0.003 0.000 0.294 171 F C 2.435 178.248 175.800 0.022 0.000 1.086 171 F CA 1.389 59.405 58.000 0.026 0.000 1.330 171 F CB -0.928 38.064 39.000 -0.014 0.000 1.047 171 F HN -0.169 nan 8.300 nan 0.000 0.495 172 T N -0.396 114.317 114.554 0.266 0.000 2.699 172 T HA -0.213 4.138 4.350 0.003 0.000 0.268 172 T C 1.889 176.590 174.700 0.003 0.000 1.036 172 T CA 1.542 63.734 62.100 0.154 0.000 1.147 172 T CB -0.232 68.733 68.868 0.162 0.000 0.862 172 T HN 0.101 nan 8.240 nan 0.000 0.446 173 E N 0.570 120.719 120.200 -0.086 0.000 2.058 173 E HA -0.132 4.220 4.350 0.003 0.000 0.194 173 E C 2.112 178.499 176.600 -0.356 0.000 0.997 173 E CA 1.478 57.734 56.400 -0.240 0.000 0.801 173 E CB -0.336 29.131 29.700 -0.388 0.000 0.746 173 E HN 0.624 nan 8.360 nan 0.000 0.450 174 H N 0.318 119.133 119.070 -0.425 0.000 2.470 174 H HA 0.058 4.616 4.556 0.003 0.000 0.289 174 H C 1.936 177.141 175.328 -0.205 0.000 1.033 174 H CA 0.974 56.789 56.048 -0.389 0.000 1.331 174 H CB 0.066 29.515 29.762 -0.520 0.000 1.414 174 H HN 0.240 nan 8.280 nan 0.000 0.545 175 E N 0.382 120.563 120.200 -0.032 0.000 2.169 175 E HA -0.249 4.102 4.350 0.003 0.000 0.202 175 E C 1.469 178.023 176.600 -0.077 0.000 1.016 175 E CA 1.711 58.090 56.400 -0.035 0.000 0.817 175 E CB 0.099 29.795 29.700 -0.007 0.000 0.736 175 E HN 0.657 nan 8.360 nan 0.000 0.462 176 E N -0.829 119.300 120.200 -0.119 0.000 2.152 176 E HA 0.069 4.421 4.350 0.003 0.000 0.195 176 E C 2.065 178.545 176.600 -0.200 0.000 0.934 176 E CA 0.448 56.771 56.400 -0.128 0.000 0.869 176 E CB -0.005 29.630 29.700 -0.109 0.000 0.842 176 E HN 0.148 nan 8.360 nan 0.000 0.472 177 A N 2.046 124.684 122.820 -0.303 0.000 1.883 177 A HA -0.222 4.100 4.320 0.003 0.000 0.217 177 A C 1.585 178.801 177.584 -0.613 0.000 1.186 177 A CA 2.018 53.775 52.037 -0.467 0.000 0.624 177 A CB -0.494 18.177 19.000 -0.548 0.000 0.822 177 A HN 0.065 nan 8.150 nan 0.000 0.444 178 D N -0.788 119.360 120.400 -0.419 0.000 2.347 178 D HA 0.033 4.674 4.640 0.003 0.000 0.215 178 D C 1.846 178.071 176.300 -0.125 0.000 0.976 178 D CA 0.540 54.386 54.000 -0.258 0.000 0.884 178 D CB -0.077 40.662 40.800 -0.102 0.000 0.915 178 D HN 0.216 nan 8.370 nan 0.000 0.526 179 V N 0.567 120.405 119.914 -0.127 0.000 2.295 179 V HA -0.241 3.881 4.120 0.003 0.000 0.246 179 V C 2.529 178.611 176.094 -0.020 0.000 1.049 179 V CA 1.638 63.906 62.300 -0.053 0.000 1.024 179 V CB -0.362 31.431 31.823 -0.050 0.000 0.648 179 V HN 0.145 nan 8.190 nan 0.000 0.447 180 R N -0.577 119.881 120.500 -0.069 0.000 2.083 180 R HA -0.196 4.146 4.340 0.003 0.000 0.237 180 R C 2.329 178.706 176.300 0.129 0.000 1.137 180 R CA 2.199 58.300 56.100 0.002 0.000 0.951 180 R CB -0.414 29.865 30.300 -0.035 0.000 0.851 180 R HN 0.691 nan 8.270 nan 0.000 0.434 181 H N -0.937 118.160 119.070 0.046 0.000 2.423 181 H HA -0.032 4.526 4.556 0.003 0.000 0.297 181 H C 2.035 177.449 175.328 0.145 0.000 1.075 181 H CA 0.582 56.683 56.048 0.090 0.000 1.342 181 H CB 0.079 29.897 29.762 0.094 0.000 1.395 181 H HN 0.421 nan 8.280 nan 0.000 0.530 182 A N 1.392 124.364 122.820 0.253 0.000 1.873 182 A HA -0.183 4.139 4.320 0.003 0.000 0.215 182 A C 2.265 180.040 177.584 0.319 0.000 1.186 182 A CA 1.408 53.634 52.037 0.315 0.000 0.616 182 A CB -0.518 18.591 19.000 0.182 0.000 0.823 182 A HN 0.312 nan 8.150 nan 0.000 0.442 183 R N -0.014 120.600 120.500 0.191 0.000 2.083 183 R HA -0.173 4.168 4.340 0.003 0.000 0.237 183 R C 1.923 178.284 176.300 0.102 0.000 1.137 183 R CA 1.920 58.095 56.100 0.125 0.000 0.951 183 R CB -0.275 30.074 30.300 0.080 0.000 0.851 183 R HN 0.669 nan 8.270 nan 0.000 0.434 184 E N -0.129 120.147 120.200 0.127 0.000 2.216 184 E HA -0.151 4.201 4.350 0.003 0.000 0.192 184 E C 1.821 178.477 176.600 0.092 0.000 0.988 184 E CA 0.940 57.399 56.400 0.099 0.000 0.834 184 E CB 0.098 29.863 29.700 0.108 0.000 0.772 184 E HN 0.539 nan 8.360 nan 0.000 0.479 185 E N 1.216 121.504 120.200 0.146 0.000 2.106 185 E HA -0.143 4.209 4.350 0.003 0.000 0.192 185 E C 1.957 178.549 176.600 -0.014 0.000 0.984 185 E CA 0.718 57.196 56.400 0.130 0.000 0.806 185 E CB 0.058 29.929 29.700 0.285 0.000 0.750 185 E HN 0.068 nan 8.360 nan 0.000 0.458 186 K N 0.591 120.931 120.400 -0.100 0.000 2.009 186 K HA -0.176 4.145 4.320 0.003 0.000 0.210 186 K C 2.202 178.731 176.600 -0.118 0.000 1.049 186 K CA 1.258 57.391 56.287 -0.257 0.000 0.929 186 K CB -0.161 32.204 32.500 -0.225 0.000 0.714 186 K HN 0.076 nan 8.250 nan 0.000 0.440 187 A N 1.104 123.897 122.820 -0.044 0.000 1.908 187 A HA -0.174 4.147 4.320 0.003 0.000 0.218 187 A C 2.106 179.691 177.584 0.002 0.000 1.181 187 A CA 1.377 53.406 52.037 -0.015 0.000 0.627 187 A CB -0.648 18.356 19.000 0.007 0.000 0.818 187 A HN 0.250 nan 8.150 nan 0.000 0.445 188 L N -0.649 120.582 121.223 0.012 0.000 2.017 188 L HA -0.211 4.131 4.340 0.003 0.000 0.208 188 L C 2.503 179.388 176.870 0.025 0.000 1.073 188 L CA 1.487 56.341 54.840 0.024 0.000 0.745 188 L CB -0.517 41.566 42.059 0.039 0.000 0.894 188 L HN 0.395 nan 8.230 nan 0.000 0.432 189 I N -0.480 120.097 120.570 0.013 0.000 2.151 189 I HA -0.270 3.901 4.170 0.003 0.000 0.243 189 I C 1.574 177.754 176.117 0.104 0.000 1.080 189 I CA 0.986 62.314 61.300 0.047 0.000 1.339 189 I CB -0.468 37.546 38.000 0.022 0.000 1.039 189 I HN 0.397 nan 8.210 nan 0.000 0.409 193 L N 2.492 123.719 121.223 0.005 0.000 2.559 193 L HA -0.011 4.331 4.340 0.003 0.000 0.282 193 L C 0.639 177.482 176.870 -0.045 0.000 1.232 193 L CA 1.501 56.318 54.840 -0.039 0.000 0.885 193 L CB 0.086 42.110 42.059 -0.058 0.000 1.131 193 L HN 0.099 nan 8.230 nan 0.000 0.498 194 K N 4.375 124.737 120.400 -0.064 0.000 3.098 194 K HA 0.164 4.486 4.320 0.003 0.000 0.170 194 K C -0.847 175.713 176.600 -0.067 0.000 1.106 194 K CA -0.424 55.832 56.287 -0.051 0.000 0.864 194 K CB 0.416 32.898 32.500 -0.030 0.000 1.047 194 K HN 0.667 nan 8.250 nan 0.000 0.609 195 D N 2.272 122.614 120.400 -0.096 0.000 2.772 195 D HA -0.148 4.494 4.640 0.003 0.000 0.233 195 D C -0.316 175.919 176.300 -0.109 0.000 1.143 195 D CA 1.598 55.536 54.000 -0.103 0.000 0.700 195 D CB -0.516 40.245 40.800 -0.064 0.000 1.076 195 D HN 0.695 nan 8.370 nan 0.000 0.430 196 D N -2.038 118.276 120.400 -0.143 0.000 2.720 196 D HA 0.395 5.037 4.640 0.003 0.000 0.285 196 D C 1.440 177.627 176.300 -0.188 0.000 1.359 196 D CA 0.142 54.072 54.000 -0.116 0.000 0.818 196 D CB -0.178 40.590 40.800 -0.053 0.000 1.108 196 D HN 0.132 nan 8.370 nan 0.000 0.474 197 A N 1.694 124.318 122.820 -0.327 0.000 1.986 197 A HA -0.267 4.055 4.320 0.003 0.000 0.220 197 A C 1.868 179.330 177.584 -0.204 0.000 1.171 197 A CA 1.941 53.696 52.037 -0.470 0.000 0.640 197 A CB -0.500 18.077 19.000 -0.705 0.000 0.811 197 A HN 0.414 nan 8.150 nan 0.000 0.451 198 D N -0.228 120.095 120.400 -0.128 0.000 2.149 198 D HA -0.197 4.445 4.640 0.003 0.000 0.198 198 D C 1.591 177.866 176.300 -0.041 0.000 0.990 198 D CA 1.710 55.675 54.000 -0.058 0.000 0.839 198 D CB -0.412 40.368 40.800 -0.033 0.000 0.948 198 D HN 0.270 nan 8.370 nan 0.000 0.460 199 K N 0.380 120.757 120.400 -0.038 0.000 2.103 199 K HA 0.054 4.376 4.320 0.003 0.000 0.204 199 K C 2.279 178.778 176.600 -0.169 0.000 1.052 199 K CA 0.376 56.666 56.287 0.005 0.000 0.945 199 K CB -0.561 31.991 32.500 0.087 0.000 0.722 199 K HN 0.065 nan 8.250 nan 0.000 0.443 200 V N 1.115 120.941 119.914 -0.146 0.000 2.287 200 V HA -0.253 3.869 4.120 0.003 0.000 0.248 200 V C 2.149 178.147 176.094 -0.161 0.000 1.053 200 V CA 1.673 63.881 62.300 -0.154 0.000 1.027 200 V CB -0.417 31.390 31.823 -0.027 0.000 0.646 200 V HN 0.239 nan 8.190 nan 0.000 0.447 201 L N -0.397 120.774 121.223 -0.088 0.000 2.056 201 L HA -0.188 4.154 4.340 0.003 0.000 0.207 201 L C 2.595 179.394 176.870 -0.118 0.000 1.078 201 L CA 1.885 56.689 54.840 -0.060 0.000 0.749 201 L CB -0.621 41.433 42.059 -0.008 0.000 0.901 201 L HN 0.414 nan 8.230 nan 0.000 0.433 202 E N 0.416 120.536 120.200 -0.133 0.000 2.110 202 E HA -0.232 4.120 4.350 0.003 0.000 0.193 202 E C 2.202 178.637 176.600 -0.275 0.000 0.988 202 E CA 1.104 57.444 56.400 -0.100 0.000 0.804 202 E CB 0.073 29.806 29.700 0.055 0.000 0.745 202 E HN 0.468 nan 8.360 nan 0.000 0.458 203 A N 0.316 122.690 122.820 -0.743 0.000 1.898 203 A HA -0.154 4.168 4.320 0.003 0.000 0.216 203 A C 2.288 179.516 177.584 -0.593 0.000 1.181 203 A CA 1.695 52.966 52.037 -1.278 0.000 0.620 203 A CB -0.638 17.336 19.000 -1.711 0.000 0.819 203 A HN 0.292 nan 8.150 nan 0.000 0.442 204 S N -0.789 114.698 115.700 -0.355 0.000 2.368 204 S HA -0.209 4.263 4.470 0.003 0.000 0.224 204 S C 2.168 176.682 174.600 -0.144 0.000 1.029 204 S CA 1.692 59.782 58.200 -0.182 0.000 0.988 204 S CB -0.330 62.824 63.200 -0.077 0.000 0.838 204 S HN 0.680 nan 8.310 nan 0.000 0.462 205 Q N 0.310 120.035 119.800 -0.124 0.000 2.084 205 Q HA -0.127 4.214 4.340 0.003 0.000 0.202 205 Q C 2.237 178.190 176.000 -0.077 0.000 0.978 205 Q CA 1.681 57.435 55.803 -0.082 0.000 0.844 205 Q CB -0.153 28.556 28.738 -0.048 0.000 0.898 205 Q HN 0.640 nan 8.270 nan 0.000 0.426 206 E N -0.147 120.009 120.200 -0.074 0.000 2.046 206 E HA -0.142 4.209 4.350 0.003 0.000 0.190 206 E C 1.986 178.531 176.600 -0.092 0.000 0.982 206 E CA 0.876 57.268 56.400 -0.014 0.000 0.800 206 E CB 0.238 30.030 29.700 0.154 0.000 0.756 206 E HN 0.109 nan 8.360 nan 0.000 0.449 207 V N 1.283 121.076 119.914 -0.200 0.000 2.295 207 V HA -0.302 3.820 4.120 0.003 0.000 0.246 207 V C 2.647 178.646 176.094 -0.158 0.000 1.049 207 V CA 2.290 64.406 62.300 -0.306 0.000 1.024 207 V CB -1.069 30.508 31.823 -0.410 0.000 0.648 207 V HN 0.561 nan 8.190 nan 0.000 0.447 208 T N -2.509 111.981 114.554 -0.107 0.000 2.759 208 T HA -0.295 4.056 4.350 0.003 0.000 0.269 208 T C 1.863 176.520 174.700 -0.072 0.000 1.042 208 T CA 1.374 63.430 62.100 -0.073 0.000 1.140 208 T CB -0.355 68.439 68.868 -0.124 0.000 0.864 208 T HN 0.322 nan 8.240 nan 0.000 0.455 209 Q N 0.690 120.444 119.800 -0.077 0.000 2.119 209 Q HA -0.007 4.335 4.340 0.003 0.000 0.201 209 Q C 2.681 178.728 176.000 0.078 0.000 0.972 209 Q CA 1.400 57.194 55.803 -0.014 0.000 0.847 209 Q CB -0.733 27.997 28.738 -0.015 0.000 0.903 209 Q HN 0.598 nan 8.270 nan 0.000 0.433 210 S N 0.099 115.811 115.700 0.021 0.000 2.368 210 S HA -0.049 4.423 4.470 0.003 0.000 0.225 210 S C 2.008 176.668 174.600 0.101 0.000 1.030 210 S CA 0.695 58.907 58.200 0.019 0.000 0.999 210 S CB -0.073 63.063 63.200 -0.106 0.000 0.844 210 S HN 0.304 nan 8.310 nan 0.000 0.459 211 L N -0.284 121.015 121.223 0.127 0.000 2.093 211 L HA -0.083 4.258 4.340 0.003 0.000 0.208 211 L C 2.250 179.326 176.870 0.343 0.000 1.085 211 L CA 1.162 56.146 54.840 0.240 0.000 0.755 211 L CB -0.558 41.666 42.059 0.276 0.000 0.904 211 L HN 0.333 nan 8.230 nan 0.000 0.435 212 Y N 0.446 120.819 120.300 0.122 0.000 2.200 212 Y HA -0.131 4.420 4.550 0.003 0.000 0.290 212 Y C 2.547 178.535 175.900 0.146 0.000 1.137 212 Y CA 1.011 59.211 58.100 0.167 0.000 1.163 212 Y CB -1.218 37.398 38.460 0.261 0.000 0.988 212 Y HN 0.099 nan 8.280 nan 0.000 0.518 213 G N -0.999 107.965 108.800 0.275 0.000 2.442 213 G HA2 -0.321 3.641 3.960 0.003 0.000 0.219 213 G HA3 -0.321 3.641 3.960 0.003 0.000 0.219 213 G C 1.683 176.653 174.900 0.117 0.000 1.141 213 G CA 0.871 46.072 45.100 0.169 0.000 0.763 213 G HN 0.412 nan 8.290 nan 0.000 0.554 214 F N 1.163 121.096 119.950 -0.027 0.000 2.113 214 F HA 0.117 4.646 4.527 0.003 0.000 0.297 214 F C 2.367 178.106 175.800 -0.102 0.000 1.103 214 F CA 1.014 58.964 58.000 -0.083 0.000 1.248 214 F CB -0.232 38.728 39.000 -0.066 0.000 0.999 214 F HN 0.051 nan 8.300 nan 0.000 0.475 215 L N -0.203 120.869 121.223 -0.251 0.000 2.109 215 L HA -0.158 4.184 4.340 0.003 0.000 0.207 215 L C 2.065 178.810 176.870 -0.209 0.000 1.086 215 L CA 1.067 55.637 54.840 -0.450 0.000 0.760 215 L CB -0.926 40.566 42.059 -0.946 0.000 0.910 215 L HN 0.011 nan 8.230 nan 0.000 0.437 216 D N 0.202 120.578 120.400 -0.041 0.000 2.191 216 D HA -0.217 4.424 4.640 0.003 0.000 0.195 216 D C 2.320 178.601 176.300 -0.032 0.000 1.003 216 D CA 1.847 55.933 54.000 0.143 0.000 0.867 216 D CB -0.142 40.742 40.800 0.141 0.000 0.926 216 D HN 0.361 nan 8.370 nan 0.000 0.450 217 S N -0.851 114.676 115.700 -0.288 0.000 2.555 217 S HA -0.077 4.395 4.470 0.003 0.000 0.230 217 S C 1.403 175.695 174.600 -0.513 0.000 0.978 217 S CA 0.208 58.145 58.200 -0.438 0.000 0.934 217 S CB -0.617 62.216 63.200 -0.611 0.000 0.766 217 S HN 0.221 nan 8.310 nan 0.000 0.533 218 F N 1.141 121.065 119.950 -0.042 0.000 2.695 218 F HA 0.503 5.032 4.527 0.003 0.000 0.303 218 F C 0.770 176.653 175.800 0.140 0.000 1.091 218 F CA -0.607 57.430 58.000 0.062 0.000 1.300 218 F CB 0.053 39.110 39.000 0.094 0.000 1.071 218 F HN 0.098 nan 8.300 nan 0.000 0.578 219 L N 0.000 121.356 121.223 0.222 0.000 2.949 219 L HA 0.000 4.342 4.340 0.003 0.000 0.249 219 L CA 0.000 54.949 54.840 0.182 0.000 0.813 219 L CB 0.000 42.168 42.059 0.182 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502