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 2wwt_1_E DATA FIRST_RESID 3 DATA SEQUENCE KFRLIPYKQV DKVSALSEVP MGVEIVEAPA VWRASAKGAG QIIGVIDTGC DATA SEQUENCE QVDHPDLAER IIGGVNLTTD YGGDETNFSD NNGHGTHVAG TVAAAETGSG DATA SEQUENCE VVGVAPKADL FIIKALSGDG SGEMGWIAKA IRYAVDWRGP KGEQMRIITM DATA SEQUENCE SLGGPTDSEE LHDAVKYAVS NNVSVVCAAG NXXXXXXXXX EFAYPAAYNE DATA SEQUENCE VIAVGAVDFD LRLSXXXXXX XEIDIVAPGV GIKSTYLDSG YAELSGTAMA DATA SEQUENCE APHVAGALAL IINLAEDAFK RSLSETEIYA QLVRRATPIG FTAQAEGNGF DATA SEQUENCE LTLDLVERIT GQFTE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.537 176.600 -0.105 0.000 0.988 3 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 3 K CB 0.000 32.515 32.500 0.025 0.000 1.064 4 F N 2.689 122.577 119.950 -0.103 0.000 2.420 4 F HA 0.516 5.044 4.527 0.001 0.000 0.352 4 F C 0.246 176.050 175.800 0.005 0.000 1.108 4 F CA -0.021 57.950 58.000 -0.049 0.000 1.162 4 F CB 1.112 40.101 39.000 -0.019 0.000 1.118 4 F HN -0.047 nan 8.300 nan 0.000 0.510 5 R N 2.583 123.181 120.500 0.163 0.000 2.698 5 R HA 0.448 4.789 4.340 0.002 0.000 0.275 5 R C -1.457 174.993 176.300 0.249 0.000 1.001 5 R CA -1.176 55.036 56.100 0.187 0.000 0.896 5 R CB 1.548 31.953 30.300 0.174 0.000 1.218 5 R HN 0.417 nan 8.270 nan 0.000 0.462 6 L N 3.652 124.969 121.223 0.156 0.000 2.615 6 L HA -0.008 4.333 4.340 0.002 0.000 0.284 6 L C 0.369 177.300 176.870 0.101 0.000 1.237 6 L CA 0.923 55.806 54.840 0.072 0.000 0.905 6 L CB -0.189 41.867 42.059 -0.005 0.000 1.149 6 L HN 0.542 nan 8.230 nan 0.000 0.499 7 I N 6.811 127.386 120.570 0.008 0.000 2.668 7 I HA 0.010 4.181 4.170 0.002 0.000 0.285 7 I C -1.645 174.366 176.117 -0.178 0.000 1.168 7 I CA -1.339 59.798 61.300 -0.271 0.000 1.424 7 I CB 0.432 38.326 38.000 -0.177 0.000 1.377 7 I HN 0.525 nan 8.210 nan 0.000 0.560 8 P HA 0.037 nan 4.420 nan 0.000 0.266 8 P C -1.380 175.862 177.300 -0.097 0.000 1.195 8 P CA 0.430 63.375 63.100 -0.259 0.000 0.768 8 P CB 0.263 31.791 31.700 -0.288 0.000 0.838 9 Y N -0.409 119.844 120.300 -0.077 0.000 2.677 9 Y HA 0.716 5.267 4.550 0.002 0.000 0.334 9 Y C -0.227 175.644 175.900 -0.048 0.000 1.154 9 Y CA -1.739 56.327 58.100 -0.056 0.000 1.070 9 Y CB 1.122 39.571 38.460 -0.019 0.000 1.294 9 Y HN 0.219 nan 8.280 nan 0.000 0.475 10 K N 0.645 121.133 120.400 0.146 0.000 2.095 10 K HA 0.349 4.670 4.320 0.002 0.000 0.252 10 K C -0.783 175.912 176.600 0.158 0.000 0.977 10 K CA -0.696 55.631 56.287 0.068 0.000 0.900 10 K CB 1.587 34.099 32.500 0.020 0.000 1.060 10 K HN 0.838 nan 8.250 nan 0.000 0.449 11 Q N 4.065 123.907 119.800 0.069 0.000 2.788 11 Q HA 0.126 4.467 4.340 0.002 0.000 0.278 11 Q C 0.279 176.276 176.000 -0.005 0.000 1.126 11 Q CA -0.342 55.485 55.803 0.039 0.000 1.017 11 Q CB 0.640 29.398 28.738 0.033 0.000 1.219 11 Q HN 0.767 nan 8.270 nan 0.000 0.503 12 V N 1.328 121.239 119.914 -0.004 0.000 2.226 12 V HA -0.275 3.846 4.120 0.002 0.000 0.254 12 V C 0.967 177.058 176.094 -0.005 0.000 1.065 12 V CA 2.542 64.841 62.300 -0.002 0.000 1.039 12 V CB -0.346 31.480 31.823 0.005 0.000 0.653 12 V HN 0.687 nan 8.190 nan 0.000 0.450 13 D N -2.809 117.582 120.400 -0.015 0.000 2.664 13 D HA 0.472 5.113 4.640 0.002 0.000 0.292 13 D C -1.078 175.204 176.300 -0.030 0.000 1.214 13 D CA -0.749 53.246 54.000 -0.008 0.000 0.932 13 D CB 1.558 42.365 40.800 0.012 0.000 1.420 13 D HN 0.111 nan 8.370 nan 0.000 0.471 14 K N 1.003 121.403 120.400 -0.001 0.000 2.581 14 K HA 0.454 4.775 4.320 0.002 0.000 0.249 14 K C -1.273 175.367 176.600 0.068 0.000 0.966 14 K CA -0.831 55.465 56.287 0.015 0.000 0.811 14 K CB 2.052 34.559 32.500 0.012 0.000 1.223 14 K HN 0.350 nan 8.250 nan 0.000 0.438 15 V N -0.577 119.404 119.914 0.111 0.000 2.630 15 V HA 0.351 4.472 4.120 0.002 0.000 0.305 15 V C 1.131 177.351 176.094 0.210 0.000 1.046 15 V CA -0.575 61.799 62.300 0.124 0.000 0.934 15 V CB 1.743 33.609 31.823 0.071 0.000 1.003 15 V HN 0.750 nan 8.190 nan 0.000 0.451 16 S N 2.082 117.880 115.700 0.163 0.000 2.406 16 S HA 0.282 4.753 4.470 0.002 0.000 0.228 16 S C 0.803 175.554 174.600 0.252 0.000 1.020 16 S CA 1.145 59.458 58.200 0.189 0.000 0.965 16 S CB -0.131 63.135 63.200 0.110 0.000 0.798 16 S HN 1.353 nan 8.310 nan 0.000 0.488 17 A N 0.228 123.130 122.820 0.137 0.000 2.401 17 A HA 0.820 5.141 4.320 0.002 0.000 0.310 17 A C -0.979 176.501 177.584 -0.174 0.000 1.075 17 A CA -0.553 51.509 52.037 0.042 0.000 0.746 17 A CB 1.218 20.237 19.000 0.032 0.000 1.277 17 A HN 0.377 nan 8.150 nan 0.000 0.425 18 L N 0.093 121.108 121.223 -0.347 0.000 2.630 18 L HA 0.773 5.114 4.340 0.002 0.000 0.258 18 L C -0.535 176.194 176.870 -0.234 0.000 1.072 18 L CA -0.486 54.121 54.840 -0.389 0.000 0.885 18 L CB 2.409 44.041 42.059 -0.712 0.000 1.502 18 L HN 0.781 nan 8.230 nan 0.000 0.406 19 S N 1.140 116.743 115.700 -0.162 0.000 2.666 19 S HA 0.327 4.798 4.470 0.002 0.000 0.165 19 S C -1.855 172.713 174.600 -0.053 0.000 0.865 19 S CA -0.470 57.685 58.200 -0.075 0.000 1.038 19 S CB 0.107 63.281 63.200 -0.043 0.000 1.507 19 S HN 0.642 nan 8.310 nan 0.000 0.422 20 E N 0.457 120.631 120.200 -0.043 0.000 2.431 20 E HA 0.378 4.729 4.350 0.002 0.000 0.287 20 E C -1.434 175.170 176.600 0.008 0.000 1.032 20 E CA -1.133 55.255 56.400 -0.022 0.000 0.839 20 E CB 0.725 30.401 29.700 -0.038 0.000 1.218 20 E HN 0.113 nan 8.360 nan 0.000 0.424 21 V N 3.193 123.124 119.914 0.028 0.000 2.446 21 V HA 0.210 4.331 4.120 0.002 0.000 0.276 21 V C -1.844 174.264 176.094 0.022 0.000 1.030 21 V CA -0.863 61.471 62.300 0.056 0.000 1.033 21 V CB 0.036 31.899 31.823 0.067 0.000 0.993 21 V HN 0.631 nan 8.190 nan 0.000 0.477 22 P HA 0.199 nan 4.420 nan 0.000 0.272 22 P C 0.704 178.010 177.300 0.011 0.000 1.223 22 P CA -0.357 62.767 63.100 0.041 0.000 0.784 22 P CB 0.643 32.404 31.700 0.102 0.000 0.923 23 M N 1.015 120.547 119.600 -0.115 0.000 2.557 23 M HA -0.024 4.457 4.480 0.002 0.000 0.259 23 M C 1.603 177.823 176.300 -0.132 0.000 1.086 23 M CA 1.515 56.612 55.300 -0.339 0.000 1.096 23 M CB -0.471 31.524 32.600 -1.009 0.000 1.424 23 M HN 0.571 nan 8.290 nan 0.000 0.488 24 G N -1.265 107.646 108.800 0.185 0.000 2.492 24 G HA2 -0.040 3.921 3.960 0.002 0.000 0.214 24 G HA3 -0.040 3.921 3.960 0.002 0.000 0.214 24 G C 1.268 176.322 174.900 0.257 0.000 1.147 24 G CA 0.086 45.376 45.100 0.315 0.000 0.809 24 G HN 0.297 nan 8.290 nan 0.000 0.533 25 V N 1.097 121.155 119.914 0.240 0.000 2.407 25 V HA -0.163 3.958 4.120 0.002 0.000 0.248 25 V C 2.601 178.708 176.094 0.022 0.000 1.055 25 V CA 2.351 64.747 62.300 0.161 0.000 1.049 25 V CB -0.084 31.841 31.823 0.170 0.000 0.662 25 V HN 0.681 nan 8.190 nan 0.000 0.455 26 E N -0.066 120.129 120.200 -0.008 0.000 2.112 26 E HA -0.137 4.214 4.350 0.002 0.000 0.190 26 E C 2.199 178.767 176.600 -0.053 0.000 0.979 26 E CA 1.038 57.387 56.400 -0.086 0.000 0.814 26 E CB -0.108 29.534 29.700 -0.098 0.000 0.762 26 E HN 0.572 nan 8.360 nan 0.000 0.460 27 I N 0.637 121.216 120.570 0.014 0.000 2.928 27 I HA -0.082 4.089 4.170 0.002 0.000 0.266 27 I C 1.324 177.560 176.117 0.199 0.000 1.234 27 I CA 0.322 61.667 61.300 0.075 0.000 1.483 27 I CB 0.431 38.505 38.000 0.123 0.000 1.097 27 I HN 0.084 nan 8.210 nan 0.000 0.455 28 V N 1.359 121.368 119.914 0.158 0.000 3.623 28 V HA -0.027 4.094 4.120 0.002 0.000 0.271 28 V C 0.589 176.705 176.094 0.036 0.000 1.248 28 V CA 0.586 62.962 62.300 0.126 0.000 1.156 28 V CB -0.958 30.877 31.823 0.020 0.000 0.870 28 V HN 0.551 nan 8.190 nan 0.000 0.453 29 E N -0.967 119.222 120.200 -0.017 0.000 2.637 29 E HA -0.326 4.025 4.350 0.002 0.000 0.265 29 E C 1.337 177.836 176.600 -0.169 0.000 1.073 29 E CA 0.462 56.808 56.400 -0.091 0.000 0.778 29 E CB -1.843 27.830 29.700 -0.046 0.000 1.362 29 E HN 0.633 nan 8.360 nan 0.000 0.413 30 A N 0.371 123.058 122.820 -0.222 0.000 1.873 30 A HA -0.034 4.287 4.320 0.002 0.000 0.215 30 A C -0.313 176.755 177.584 -0.860 0.000 1.186 30 A CA 1.500 53.340 52.037 -0.327 0.000 0.616 30 A CB -0.922 17.989 19.000 -0.148 0.000 0.823 30 A HN 0.222 nan 8.150 nan 0.000 0.442 31 P HA -0.175 nan 4.420 nan 0.000 0.218 31 P C 1.417 178.344 177.300 -0.622 0.000 1.146 31 P CA 1.883 64.055 63.100 -1.547 0.000 0.820 31 P CB -0.101 31.007 31.700 -0.987 0.000 0.778 32 A N -1.503 121.092 122.820 -0.374 0.000 2.168 32 A HA -0.014 4.307 4.320 0.002 0.000 0.215 32 A C 2.020 179.553 177.584 -0.084 0.000 1.152 32 A CA 1.214 53.152 52.037 -0.166 0.000 0.716 32 A CB -0.823 18.104 19.000 -0.121 0.000 0.794 32 A HN 0.164 nan 8.150 nan 0.000 0.465 33 V N -2.755 117.102 119.914 -0.094 0.000 3.502 33 V HA 0.027 4.148 4.120 0.002 0.000 0.288 33 V C 1.491 177.683 176.094 0.163 0.000 1.461 33 V CA -0.418 61.896 62.300 0.023 0.000 1.029 33 V CB -0.379 31.450 31.823 0.009 0.000 0.843 33 V HN 0.709 nan 8.190 nan 0.000 0.438 34 W N 0.969 122.281 121.300 0.020 0.000 2.321 34 W HA -0.168 4.493 4.660 0.002 0.000 0.306 34 W C 2.526 179.056 176.519 0.018 0.000 1.217 34 W CA 1.730 59.086 57.345 0.020 0.000 1.257 34 W CB -0.615 28.856 29.460 0.018 0.000 1.145 34 W HN 0.205 nan 8.180 nan 0.000 0.509 35 R N 0.030 120.686 120.500 0.260 0.000 2.062 35 R HA -0.050 4.291 4.340 0.002 0.000 0.229 35 R C 2.244 178.608 176.300 0.106 0.000 1.128 35 R CA 1.581 57.768 56.100 0.145 0.000 0.960 35 R CB -0.690 29.679 30.300 0.115 0.000 0.855 35 R HN 0.011 nan 8.270 nan 0.000 0.432 36 A N 0.184 123.064 122.820 0.099 0.000 2.131 36 A HA -0.117 4.204 4.320 0.002 0.000 0.220 36 A C 1.730 179.363 177.584 0.081 0.000 1.158 36 A CA 1.893 53.975 52.037 0.075 0.000 0.665 36 A CB -0.136 18.901 19.000 0.062 0.000 0.795 36 A HN 0.505 nan 8.150 nan 0.000 0.460 37 S N -2.485 113.279 115.700 0.107 0.000 2.540 37 S HA 0.516 4.987 4.470 0.002 0.000 0.222 37 S C 0.924 175.570 174.600 0.077 0.000 1.008 37 S CA 0.724 58.986 58.200 0.102 0.000 0.939 37 S CB 0.369 63.653 63.200 0.141 0.000 0.865 37 S HN 1.861 nan 8.310 nan 0.000 0.499 38 A N 2.488 125.346 122.820 0.064 0.000 2.930 38 A HA -0.212 4.109 4.320 0.002 0.000 0.273 38 A C 0.874 178.442 177.584 -0.028 0.000 1.435 38 A CA 0.868 52.917 52.037 0.020 0.000 0.780 38 A CB -2.475 16.535 19.000 0.017 0.000 1.034 38 A HN 0.462 nan 8.150 nan 0.000 0.562 39 K N -3.145 117.228 120.400 -0.046 0.000 3.020 39 K HA -0.246 4.075 4.320 0.002 0.000 0.266 39 K C 1.182 177.719 176.600 -0.105 0.000 1.067 39 K CA 1.354 57.505 56.287 -0.227 0.000 0.780 39 K CB -2.356 29.877 32.500 -0.446 0.000 1.220 39 K HN 2.523 nan 8.250 nan 0.000 0.483 40 G N -0.694 108.108 108.800 0.004 0.000 2.137 40 G HA2 -0.219 3.742 3.960 0.002 0.000 0.237 40 G HA3 -0.219 3.742 3.960 0.002 0.000 0.237 40 G C 0.092 175.000 174.900 0.014 0.000 1.002 40 G CA 0.214 45.331 45.100 0.028 0.000 0.702 40 G HN 0.905 nan 8.290 nan 0.000 0.515 41 A N -0.255 122.567 122.820 0.003 0.000 2.316 41 A HA 0.824 5.145 4.320 0.002 0.000 0.311 41 A C 1.410 179.005 177.584 0.020 0.000 1.339 41 A CA 0.880 52.920 52.037 0.004 0.000 0.960 41 A CB 0.494 19.485 19.000 -0.014 0.000 1.152 41 A HN 2.161 nan 8.150 nan 0.000 0.547 42 G N 1.275 110.093 108.800 0.030 0.000 2.613 42 G HA2 -0.074 3.887 3.960 0.002 0.000 0.199 42 G HA3 -0.074 3.887 3.960 0.002 0.000 0.199 42 G C -0.124 174.804 174.900 0.047 0.000 0.991 42 G CA -0.522 44.599 45.100 0.036 0.000 0.756 42 G HN 0.609 nan 8.290 nan 0.000 0.515 43 Q N 0.438 120.268 119.800 0.049 0.000 2.256 43 Q HA 0.737 5.078 4.340 0.002 0.000 0.257 43 Q C -0.265 175.779 176.000 0.072 0.000 0.936 43 Q CA -0.237 55.602 55.803 0.059 0.000 0.903 43 Q CB 2.097 30.867 28.738 0.054 0.000 1.263 43 Q HN 0.478 nan 8.270 nan 0.000 0.440 44 I N 2.549 123.174 120.570 0.092 0.000 2.441 44 I HA 0.446 4.617 4.170 0.002 0.000 0.295 44 I C -0.241 175.930 176.117 0.091 0.000 0.994 44 I CA -0.636 60.730 61.300 0.111 0.000 1.144 44 I CB 1.585 39.693 38.000 0.180 0.000 1.314 44 I HN 0.397 nan 8.210 nan 0.000 0.445 45 I N 4.590 125.207 120.570 0.077 0.000 2.382 45 I HA 0.367 4.538 4.170 0.002 0.000 0.286 45 I C 0.518 176.676 176.117 0.069 0.000 1.002 45 I CA -0.433 60.907 61.300 0.066 0.000 1.135 45 I CB 1.701 39.732 38.000 0.051 0.000 1.288 45 I HN 0.654 nan 8.210 nan 0.000 0.448 46 G N 6.207 115.051 108.800 0.074 0.000 2.365 46 G HA2 0.393 4.354 3.960 0.002 0.000 0.293 46 G HA3 0.393 4.354 3.960 0.002 0.000 0.293 46 G C -0.159 174.781 174.900 0.066 0.000 1.128 46 G CA -0.254 44.898 45.100 0.088 0.000 0.971 46 G HN 0.385 nan 8.290 nan 0.000 0.422 47 V N 5.162 125.101 119.914 0.041 0.000 2.387 47 V HA 0.110 4.231 4.120 0.002 0.000 0.260 47 V C 0.623 176.743 176.094 0.043 0.000 1.054 47 V CA -0.180 62.146 62.300 0.043 0.000 0.967 47 V CB 0.460 32.299 31.823 0.026 0.000 1.036 47 V HN 0.590 nan 8.190 nan 0.000 0.481 48 I N 5.404 126.015 120.570 0.068 0.000 2.241 48 I HA 0.333 4.504 4.170 0.002 0.000 0.294 48 I C 0.493 176.663 176.117 0.088 0.000 1.145 48 I CA 0.502 61.843 61.300 0.069 0.000 1.261 48 I CB -0.165 37.888 38.000 0.088 0.000 1.475 48 I HN 0.702 nan 8.210 nan 0.000 0.533 49 D N 2.309 122.757 120.400 0.080 0.000 4.040 49 D HA 0.154 4.795 4.640 0.002 0.000 0.290 49 D C 0.776 177.133 176.300 0.095 0.000 1.566 49 D CA 0.049 54.112 54.000 0.106 0.000 0.985 49 D CB 1.447 42.343 40.800 0.161 0.000 1.379 49 D HN 0.321 nan 8.370 nan 0.000 0.655 50 T N -1.090 113.532 114.554 0.113 0.000 3.122 50 T HA 0.515 4.866 4.350 0.002 0.000 0.250 50 T C 0.898 175.651 174.700 0.088 0.000 1.067 50 T CA 0.796 62.954 62.100 0.097 0.000 0.966 50 T CB 0.397 69.333 68.868 0.114 0.000 1.002 50 T HN 0.789 nan 8.240 nan 0.000 0.542 51 G N -0.361 108.491 108.800 0.087 0.000 2.631 51 G HA2 0.041 4.002 3.960 0.002 0.000 0.504 51 G HA3 0.041 4.002 3.960 0.002 0.000 0.504 51 G C -0.621 174.327 174.900 0.080 0.000 1.306 51 G CA -0.637 44.524 45.100 0.102 0.000 0.897 51 G HN 0.800 nan 8.290 nan 0.000 0.520 52 C N -0.653 118.699 119.300 0.087 0.000 2.994 52 C HA 0.775 5.236 4.460 0.002 0.000 0.304 52 C C 0.180 175.165 174.990 -0.009 0.000 1.273 52 C CA -0.406 58.635 59.018 0.038 0.000 1.537 52 C CB 1.776 29.546 27.740 0.049 0.000 2.001 52 C HN 0.925 nan 8.230 nan 0.000 0.471 53 Q N 1.900 121.686 119.800 -0.024 0.000 2.389 53 Q HA 0.233 4.574 4.340 0.002 0.000 0.244 53 Q C 0.967 176.952 176.000 -0.025 0.000 1.056 53 Q CA -0.073 55.705 55.803 -0.041 0.000 0.908 53 Q CB 1.184 29.915 28.738 -0.012 0.000 1.273 53 Q HN 0.827 nan 8.270 nan 0.000 0.471 54 V N 1.235 121.101 119.914 -0.081 0.000 2.720 54 V HA -0.176 3.945 4.120 0.002 0.000 0.256 54 V C 0.900 176.979 176.094 -0.025 0.000 1.082 54 V CA 1.887 64.154 62.300 -0.056 0.000 1.101 54 V CB -0.532 31.204 31.823 -0.144 0.000 0.693 54 V HN 0.712 nan 8.190 nan 0.000 0.479 55 D N -2.093 118.288 120.400 -0.031 0.000 2.431 55 D HA 0.021 4.662 4.640 0.002 0.000 0.213 55 D C 0.869 177.169 176.300 0.000 0.000 1.130 55 D CA -0.435 53.549 54.000 -0.026 0.000 0.834 55 D CB -0.820 39.945 40.800 -0.058 0.000 0.985 55 D HN 0.497 nan 8.370 nan 0.000 0.504 56 H N 2.023 121.049 119.070 -0.072 0.000 3.125 56 H HA 0.033 4.590 4.556 0.001 0.000 0.310 56 H C -1.513 173.782 175.328 -0.055 0.000 0.980 56 H CA -0.886 55.113 56.048 -0.083 0.000 1.422 56 H CB 1.355 31.050 29.762 -0.112 0.000 1.432 56 H HN -0.137 nan 8.280 nan 0.000 0.577 57 P HA -0.133 nan 4.420 nan 0.000 0.221 57 P C 0.542 177.950 177.300 0.179 0.000 1.141 57 P CA 1.319 64.490 63.100 0.117 0.000 0.794 57 P CB 0.401 32.137 31.700 0.060 0.000 0.764 58 D N -2.459 118.114 120.400 0.289 0.000 2.417 58 D HA 0.184 4.825 4.640 0.002 0.000 0.207 58 D C 1.437 177.743 176.300 0.010 0.000 1.075 58 D CA 0.419 54.486 54.000 0.111 0.000 0.851 58 D CB 0.516 41.355 40.800 0.065 0.000 0.976 58 D HN 0.213 nan 8.370 nan 0.000 0.505 59 L N -0.525 120.709 121.223 0.017 0.000 2.840 59 L HA 0.359 4.700 4.340 0.002 0.000 0.249 59 L C 2.208 179.082 176.870 0.006 0.000 1.119 59 L CA 0.096 54.920 54.840 -0.026 0.000 0.930 59 L CB 0.122 42.135 42.059 -0.076 0.000 1.295 59 L HN -0.180 nan 8.230 nan 0.000 0.534 60 A N 1.146 123.984 122.820 0.030 0.000 1.859 60 A HA -0.276 4.045 4.320 0.002 0.000 0.217 60 A C 2.124 179.719 177.584 0.018 0.000 1.198 60 A CA 2.430 54.481 52.037 0.024 0.000 0.629 60 A CB -0.421 18.592 19.000 0.022 0.000 0.830 60 A HN 0.341 nan 8.150 nan 0.000 0.446 61 E N -0.814 119.395 120.200 0.015 0.000 2.347 61 E HA -0.056 4.295 4.350 0.002 0.000 0.196 61 E C 1.996 178.604 176.600 0.014 0.000 1.008 61 E CA 0.487 56.896 56.400 0.014 0.000 0.852 61 E CB -0.073 29.632 29.700 0.009 0.000 0.783 61 E HN 0.324 nan 8.360 nan 0.000 0.505 62 R N -0.170 120.334 120.500 0.006 0.000 2.189 62 R HA 0.113 4.454 4.340 0.002 0.000 0.218 62 R C 0.241 176.549 176.300 0.013 0.000 1.074 62 R CA 0.256 56.358 56.100 0.003 0.000 0.991 62 R CB -0.363 29.929 30.300 -0.013 0.000 0.883 62 R HN 0.229 nan 8.270 nan 0.000 0.457 63 I N 1.705 122.284 120.570 0.014 0.000 2.395 63 I HA 0.062 4.233 4.170 0.002 0.000 0.289 63 I C 1.680 177.811 176.117 0.024 0.000 1.023 63 I CA -0.008 61.295 61.300 0.005 0.000 1.350 63 I CB 1.151 39.161 38.000 0.016 0.000 1.409 63 I HN 0.000 nan 8.210 nan 0.000 0.507 64 I N 2.474 123.053 120.570 0.015 0.000 4.057 64 I HA 0.649 4.820 4.170 0.002 0.000 0.334 64 I C 0.716 176.842 176.117 0.015 0.000 1.308 64 I CA -0.111 61.242 61.300 0.088 0.000 1.125 64 I CB 0.180 38.310 38.000 0.217 0.000 1.034 64 I HN 0.660 nan 8.210 nan 0.000 0.401 65 G N 0.129 108.755 108.800 -0.291 0.000 2.369 65 G HA2 0.424 4.385 3.960 0.002 0.000 0.295 65 G HA3 0.424 4.385 3.960 0.002 0.000 0.295 65 G C -0.814 172.958 174.900 -1.879 0.000 1.298 65 G CA -0.308 44.362 45.100 -0.718 0.000 0.940 65 G HN 0.717 nan 8.290 nan 0.000 0.536 66 G N -2.284 105.169 108.800 -2.245 0.000 2.430 66 G HA2 0.786 4.747 3.960 0.002 0.000 0.300 66 G HA3 0.786 4.747 3.960 0.002 0.000 0.300 66 G C -1.224 172.947 174.900 -1.216 0.000 1.330 66 G CA 0.747 44.465 45.100 -2.303 0.000 0.813 66 G HN 2.037 nan 8.290 nan 0.000 0.487 67 V N -0.651 118.812 119.914 -0.751 0.000 3.204 67 V HA 0.893 5.014 4.120 0.002 0.000 0.316 67 V C -1.006 174.947 176.094 -0.235 0.000 1.160 67 V CA -1.060 61.009 62.300 -0.386 0.000 1.044 67 V CB 2.205 33.765 31.823 -0.437 0.000 1.136 67 V HN 1.006 nan 8.190 nan 0.000 0.455 68 N N 1.572 120.203 118.700 -0.116 0.000 2.623 68 N HA 0.398 5.139 4.740 0.002 0.000 0.256 68 N C 0.027 175.422 175.510 -0.192 0.000 1.045 68 N CA -0.368 52.630 53.050 -0.087 0.000 0.863 68 N CB 0.726 39.245 38.487 0.053 0.000 1.182 68 N HN 0.609 nan 8.380 nan 0.000 0.523 69 L N 0.485 121.541 121.223 -0.278 0.000 2.610 69 L HA 0.185 4.526 4.340 0.002 0.000 0.232 69 L C 0.806 177.152 176.870 -0.874 0.000 1.149 69 L CA 0.458 55.056 54.840 -0.403 0.000 0.872 69 L CB -0.335 41.562 42.059 -0.269 0.000 0.992 69 L HN 0.402 nan 8.230 nan 0.000 0.447 70 T N -0.841 113.236 114.554 -0.796 0.000 2.912 70 T HA 0.167 4.518 4.350 0.002 0.000 0.280 70 T C 1.281 175.537 174.700 -0.739 0.000 0.989 70 T CA -0.040 61.349 62.100 -1.184 0.000 0.995 70 T CB 1.533 70.031 68.868 -0.616 0.000 1.077 70 T HN 0.227 nan 8.240 nan 0.000 0.531 71 T N -1.137 113.078 114.554 -0.564 0.000 3.188 71 T HA 0.180 4.531 4.350 0.002 0.000 0.250 71 T C 0.130 174.729 174.700 -0.168 0.000 1.077 71 T CA -0.444 61.539 62.100 -0.195 0.000 0.967 71 T CB -0.212 68.683 68.868 0.045 0.000 1.006 71 T HN 0.298 nan 8.240 nan 0.000 0.552 72 D N 1.623 121.848 120.400 -0.291 0.000 2.368 72 D HA 0.223 4.864 4.640 0.002 0.000 0.240 72 D C 0.241 176.322 176.300 -0.366 0.000 1.169 72 D CA -0.130 53.584 54.000 -0.478 0.000 0.906 72 D CB 0.059 40.349 40.800 -0.852 0.000 1.187 72 D HN 0.333 nan 8.370 nan 0.000 0.435 73 Y N -0.453 119.820 120.300 -0.044 0.000 4.236 73 Y HA -0.220 4.331 4.550 0.001 0.000 0.220 73 Y C 1.446 177.322 175.900 -0.041 0.000 1.115 73 Y CA 0.870 58.943 58.100 -0.045 0.000 1.811 73 Y CB -1.881 36.545 38.460 -0.057 0.000 1.581 73 Y HN 0.671 nan 8.280 nan 0.000 0.643 74 G N -1.890 106.941 108.800 0.052 0.000 2.698 74 G HA2 0.095 4.056 3.960 0.002 0.000 0.200 74 G HA3 0.095 4.056 3.960 0.002 0.000 0.200 74 G C 0.459 175.358 174.900 -0.002 0.000 2.083 74 G CA -0.269 44.849 45.100 0.030 0.000 1.629 74 G HN 1.212 nan 8.290 nan 0.000 0.565 75 G N 0.764 109.550 108.800 -0.023 0.000 2.372 75 G HA2 0.520 4.481 3.960 0.002 0.000 0.323 75 G HA3 0.520 4.481 3.960 0.002 0.000 0.323 75 G C -1.054 173.860 174.900 0.023 0.000 1.152 75 G CA 0.531 45.626 45.100 -0.009 0.000 0.906 75 G HN 0.531 nan 8.290 nan 0.000 0.460 76 D N 1.200 121.645 120.400 0.075 0.000 2.358 76 D HA 0.088 4.729 4.640 0.002 0.000 0.258 76 D C 1.061 177.390 176.300 0.047 0.000 1.223 76 D CA 0.062 54.090 54.000 0.048 0.000 0.886 76 D CB 0.878 41.691 40.800 0.022 0.000 1.120 76 D HN 0.441 nan 8.370 nan 0.000 0.482 77 E N 1.665 121.885 120.200 0.034 0.000 2.512 77 E HA 0.014 4.365 4.350 0.002 0.000 0.195 77 E C 0.420 177.063 176.600 0.071 0.000 1.083 77 E CA 0.438 56.858 56.400 0.033 0.000 0.873 77 E CB 0.307 30.024 29.700 0.029 0.000 0.897 77 E HN 0.490 nan 8.360 nan 0.000 0.514 78 T N -1.357 113.248 114.554 0.085 0.000 3.145 78 T HA 0.108 4.459 4.350 0.002 0.000 0.281 78 T C 0.132 174.868 174.700 0.059 0.000 1.003 78 T CA -0.562 61.631 62.100 0.154 0.000 0.901 78 T CB 0.122 69.049 68.868 0.099 0.000 1.112 78 T HN -0.099 nan 8.240 nan 0.000 0.535 79 N N 1.855 120.531 118.700 -0.041 0.000 2.457 79 N HA 0.376 5.116 4.740 0.002 0.000 0.250 79 N C -0.521 174.938 175.510 -0.085 0.000 0.982 79 N CA -1.235 51.626 53.050 -0.314 0.000 0.941 79 N CB 0.456 38.589 38.487 -0.589 0.000 1.120 79 N HN 0.401 nan 8.380 nan 0.000 0.505 80 F N 0.480 120.335 119.950 -0.160 0.000 2.791 80 F HA 0.365 4.893 4.527 0.001 0.000 0.316 80 F C 0.756 176.514 175.800 -0.069 0.000 1.134 80 F CA -1.081 56.863 58.000 -0.093 0.000 1.222 80 F CB -0.671 38.226 39.000 -0.172 0.000 1.034 80 F HN 0.187 nan 8.300 nan 0.000 0.516 81 S N 0.296 115.849 115.700 -0.245 0.000 2.537 81 S HA -0.019 4.452 4.470 0.002 0.000 0.286 81 S C -0.052 174.576 174.600 0.047 0.000 1.299 81 S CA -0.570 57.536 58.200 -0.156 0.000 1.067 81 S CB 0.580 63.630 63.200 -0.251 0.000 0.864 81 S HN 0.319 nan 8.310 nan 0.000 0.494 82 D N 1.797 122.207 120.400 0.016 0.000 2.401 82 D HA 0.007 4.648 4.640 0.002 0.000 0.254 82 D C 0.755 177.075 176.300 0.033 0.000 1.192 82 D CA 0.064 54.083 54.000 0.032 0.000 0.885 82 D CB 0.023 40.812 40.800 -0.017 0.000 1.147 82 D HN 0.822 nan 8.370 nan 0.000 0.478 83 N N 2.472 121.210 118.700 0.063 0.000 2.321 83 N HA 0.014 4.755 4.740 0.002 0.000 0.242 83 N C 0.402 175.920 175.510 0.015 0.000 1.141 83 N CA -0.523 52.549 53.050 0.038 0.000 0.864 83 N CB 0.512 39.030 38.487 0.052 0.000 1.100 83 N HN 0.175 nan 8.380 nan 0.000 0.510 84 N N 0.437 119.141 118.700 0.007 0.000 2.631 84 N HA 0.088 4.829 4.740 0.002 0.000 0.255 84 N C 1.219 176.718 175.510 -0.019 0.000 1.037 84 N CA 1.623 54.699 53.050 0.044 0.000 0.919 84 N CB 0.924 39.476 38.487 0.109 0.000 1.708 84 N HN 0.361 nan 8.380 nan 0.000 0.530 85 G N 0.389 109.115 108.800 -0.125 0.000 2.339 85 G HA2 -0.265 3.696 3.960 0.002 0.000 0.209 85 G HA3 -0.265 3.696 3.960 0.002 0.000 0.209 85 G C 0.956 175.863 174.900 0.012 0.000 1.015 85 G CA 0.542 45.356 45.100 -0.475 0.000 0.635 85 G HN 0.516 nan 8.290 nan 0.000 0.499 86 H N 1.697 120.852 119.070 0.142 0.000 2.319 86 H HA -0.096 4.461 4.556 0.002 0.000 0.299 86 H C 2.754 178.144 175.328 0.103 0.000 1.092 86 H CA 2.951 59.080 56.048 0.134 0.000 1.302 86 H CB -0.778 29.067 29.762 0.138 0.000 1.373 86 H HN 0.490 nan 8.280 nan 0.000 0.497 87 G N -0.162 108.784 108.800 0.244 0.000 2.586 87 G HA2 -0.344 3.617 3.960 0.002 0.000 0.218 87 G HA3 -0.344 3.617 3.960 0.002 0.000 0.218 87 G C 1.840 176.772 174.900 0.053 0.000 1.216 87 G CA 1.935 47.130 45.100 0.158 0.000 0.786 87 G HN 0.459 nan 8.290 nan 0.000 0.583 88 T N -0.256 114.308 114.554 0.017 0.000 2.737 88 T HA -0.192 4.159 4.350 0.002 0.000 0.269 88 T C 2.009 176.684 174.700 -0.042 0.000 1.040 88 T CA 1.898 63.977 62.100 -0.034 0.000 1.142 88 T CB -0.347 68.484 68.868 -0.061 0.000 0.861 88 T HN 0.599 nan 8.240 nan 0.000 0.456 89 H N 0.316 119.338 119.070 -0.080 0.000 2.326 89 H HA -0.006 4.551 4.556 0.002 0.000 0.301 89 H C 2.140 177.355 175.328 -0.188 0.000 1.081 89 H CA 1.486 57.467 56.048 -0.111 0.000 1.334 89 H CB -0.450 29.233 29.762 -0.130 0.000 1.385 89 H HN 0.090 nan 8.280 nan 0.000 0.504 90 V N 0.900 120.737 119.914 -0.129 0.000 2.231 90 V HA -0.347 3.774 4.120 0.002 0.000 0.248 90 V C 2.731 178.752 176.094 -0.122 0.000 1.054 90 V CA 2.047 64.274 62.300 -0.122 0.000 1.015 90 V CB -1.333 30.485 31.823 -0.008 0.000 0.638 90 V HN 0.729 nan 8.190 nan 0.000 0.444 91 A N 0.169 122.938 122.820 -0.085 0.000 1.948 91 A HA -0.177 4.144 4.320 0.002 0.000 0.220 91 A C 2.389 179.898 177.584 -0.126 0.000 1.177 91 A CA 2.203 54.189 52.037 -0.084 0.000 0.636 91 A CB -1.298 17.663 19.000 -0.065 0.000 0.815 91 A HN 0.599 nan 8.150 nan 0.000 0.449 92 G N -1.352 107.337 108.800 -0.185 0.000 2.418 92 G HA2 -0.138 3.823 3.960 0.002 0.000 0.217 92 G HA3 -0.138 3.823 3.960 0.002 0.000 0.217 92 G C 1.552 176.341 174.900 -0.186 0.000 1.158 92 G CA 1.618 46.597 45.100 -0.201 0.000 0.771 92 G HN 0.450 nan 8.290 nan 0.000 0.545 93 T N 0.682 115.079 114.554 -0.262 0.000 2.821 93 T HA -0.060 4.291 4.350 0.002 0.000 0.267 93 T C 2.520 177.111 174.700 -0.181 0.000 1.046 93 T CA 1.055 62.989 62.100 -0.277 0.000 1.139 93 T CB -0.142 68.455 68.868 -0.452 0.000 0.871 93 T HN 0.064 nan 8.240 nan 0.000 0.454 94 V N 1.011 120.844 119.914 -0.135 0.000 2.229 94 V HA 0.056 4.177 4.120 0.002 0.000 0.243 94 V C 2.047 178.125 176.094 -0.027 0.000 1.042 94 V CA 1.774 64.037 62.300 -0.062 0.000 1.000 94 V CB -0.502 31.299 31.823 -0.037 0.000 0.637 94 V HN 0.541 nan 8.190 nan 0.000 0.446 95 A N -1.173 121.622 122.820 -0.042 0.000 2.568 95 A HA 0.724 5.045 4.320 0.002 0.000 0.287 95 A C 0.563 178.118 177.584 -0.049 0.000 0.967 95 A CA 0.342 52.359 52.037 -0.033 0.000 1.004 95 A CB -0.149 18.836 19.000 -0.024 0.000 1.233 95 A HN 0.489 nan 8.150 nan 0.000 0.513 96 A N 0.672 123.460 122.820 -0.053 0.000 2.540 96 A HA 0.555 4.876 4.320 0.002 0.000 0.239 96 A C 0.906 178.463 177.584 -0.046 0.000 1.061 96 A CA 0.538 52.543 52.037 -0.052 0.000 0.758 96 A CB -0.114 18.860 19.000 -0.042 0.000 0.991 96 A HN 1.649 nan 8.150 nan 0.000 0.502 97 A N 2.440 125.237 122.820 -0.038 0.000 2.351 97 A HA 0.471 4.792 4.320 0.002 0.000 0.257 97 A C 0.230 177.792 177.584 -0.037 0.000 1.087 97 A CA -0.434 51.573 52.037 -0.050 0.000 0.798 97 A CB 0.016 19.000 19.000 -0.027 0.000 1.033 97 A HN 0.821 nan 8.150 nan 0.000 0.488 98 E N 1.104 121.263 120.200 -0.069 0.000 2.070 98 E HA 0.242 4.593 4.350 0.002 0.000 0.282 98 E C 0.290 176.884 176.600 -0.011 0.000 1.104 98 E CA 0.267 56.646 56.400 -0.035 0.000 0.876 98 E CB 0.268 29.929 29.700 -0.065 0.000 1.055 98 E HN 0.684 nan 8.360 nan 0.000 0.401 99 T N -0.095 114.470 114.554 0.020 0.000 3.060 99 T HA 0.221 4.572 4.350 0.002 0.000 0.249 99 T C 1.371 176.087 174.700 0.026 0.000 1.079 99 T CA -0.079 62.037 62.100 0.026 0.000 1.013 99 T CB 0.304 69.202 68.868 0.050 0.000 0.975 99 T HN 0.665 nan 8.240 nan 0.000 0.518 100 G N 0.475 109.291 108.800 0.027 0.000 2.272 100 G HA2 -0.052 3.909 3.960 0.002 0.000 0.280 100 G HA3 -0.052 3.909 3.960 0.002 0.000 0.280 100 G C -0.025 174.893 174.900 0.030 0.000 1.067 100 G CA 0.245 45.361 45.100 0.027 0.000 0.902 100 G HN 1.066 nan 8.290 nan 0.000 0.500 101 S N -2.394 113.330 115.700 0.039 0.000 2.683 101 S HA 0.717 5.188 4.470 0.002 0.000 0.278 101 S C 1.015 175.658 174.600 0.071 0.000 1.059 101 S CA 1.152 59.379 58.200 0.045 0.000 0.847 101 S CB 0.685 63.921 63.200 0.061 0.000 1.078 101 S HN 2.429 nan 8.310 nan 0.000 0.456 102 G N 1.590 110.423 108.800 0.055 0.000 2.596 102 G HA2 -0.178 3.783 3.960 0.002 0.000 0.295 102 G HA3 -0.178 3.783 3.960 0.002 0.000 0.295 102 G C 0.156 175.077 174.900 0.035 0.000 1.240 102 G CA 0.279 45.428 45.100 0.082 0.000 0.985 102 G HN 1.586 nan 8.290 nan 0.000 0.555 103 V N -0.993 119.032 119.914 0.185 0.000 3.177 103 V HA 0.802 4.923 4.120 0.002 0.000 0.319 103 V C -0.219 175.930 176.094 0.092 0.000 1.125 103 V CA 0.027 62.400 62.300 0.121 0.000 1.029 103 V CB 1.884 33.822 31.823 0.192 0.000 1.119 103 V HN 1.593 nan 8.190 nan 0.000 0.452 104 V N 2.221 122.184 119.914 0.082 0.000 2.623 104 V HA 0.803 4.924 4.120 0.002 0.000 0.304 104 V C 0.428 176.577 176.094 0.091 0.000 1.054 104 V CA 0.274 62.623 62.300 0.082 0.000 0.882 104 V CB 1.364 33.272 31.823 0.141 0.000 1.002 104 V HN 1.115 nan 8.190 nan 0.000 0.424 105 G N 4.084 112.908 108.800 0.040 0.000 2.712 105 G HA2 0.294 4.254 3.960 0.002 0.000 0.258 105 G HA3 0.294 4.254 3.960 0.002 0.000 0.258 105 G C 1.001 176.004 174.900 0.173 0.000 1.241 105 G CA 0.338 45.464 45.100 0.045 0.000 0.923 105 G HN 0.796 nan 8.290 nan 0.000 0.548 106 V N 0.618 120.628 119.914 0.161 0.000 2.407 106 V HA 0.110 4.231 4.120 0.002 0.000 0.245 106 V C 2.069 178.376 176.094 0.356 0.000 1.041 106 V CA 2.048 64.518 62.300 0.284 0.000 1.040 106 V CB -0.279 31.649 31.823 0.175 0.000 0.671 106 V HN 0.831 nan 8.190 nan 0.000 0.455 107 A N 0.943 123.852 122.820 0.149 0.000 3.047 107 A HA 0.484 4.805 4.320 0.002 0.000 0.337 107 A C -1.740 175.806 177.584 -0.063 0.000 1.143 107 A CA -1.070 51.002 52.037 0.058 0.000 0.905 107 A CB 0.110 19.147 19.000 0.062 0.000 1.088 107 A HN 0.327 nan 8.150 nan 0.000 0.488 108 P HA 0.001 nan 4.420 nan 0.000 0.274 108 P C 0.242 177.430 177.300 -0.188 0.000 1.370 108 P CA 0.952 63.923 63.100 -0.215 0.000 0.760 108 P CB 0.162 31.628 31.700 -0.389 0.000 1.308 109 K N -1.666 118.651 120.400 -0.139 0.000 2.618 109 K HA 0.321 4.642 4.320 0.002 0.000 0.205 109 K C 0.386 176.962 176.600 -0.041 0.000 1.445 109 K CA -0.011 56.220 56.287 -0.094 0.000 1.034 109 K CB 0.408 32.838 32.500 -0.116 0.000 1.209 109 K HN -0.049 nan 8.250 nan 0.000 0.627 110 A N 0.514 123.318 122.820 -0.027 0.000 2.346 110 A HA 0.310 4.631 4.320 0.002 0.000 0.252 110 A C -0.444 177.149 177.584 0.015 0.000 1.089 110 A CA 0.075 52.117 52.037 0.008 0.000 0.797 110 A CB 0.175 19.187 19.000 0.020 0.000 1.047 110 A HN 0.267 nan 8.150 nan 0.000 0.494 111 D N -0.440 119.985 120.400 0.041 0.000 2.272 111 D HA 0.553 5.194 4.640 0.002 0.000 0.247 111 D C -1.016 175.314 176.300 0.050 0.000 0.990 111 D CA -0.053 53.977 54.000 0.049 0.000 0.931 111 D CB 1.596 42.445 40.800 0.082 0.000 1.195 111 D HN 0.348 nan 8.370 nan 0.000 0.477 112 L N 1.403 122.645 121.223 0.032 0.000 2.333 112 L HA 0.384 4.725 4.340 0.002 0.000 0.280 112 L C -0.741 176.122 176.870 -0.012 0.000 1.004 112 L CA -0.844 54.002 54.840 0.011 0.000 0.820 112 L CB 1.539 43.585 42.059 -0.021 0.000 1.247 112 L HN 0.246 nan 8.230 nan 0.000 0.416 113 F N 5.276 125.113 119.950 -0.188 0.000 2.332 113 F HA 0.505 5.033 4.527 0.002 0.000 0.368 113 F C -0.030 175.568 175.800 -0.337 0.000 1.110 113 F CA -0.804 56.981 58.000 -0.358 0.000 1.087 113 F CB 0.623 39.272 39.000 -0.585 0.000 1.235 113 F HN 0.187 nan 8.300 nan 0.000 0.470 114 I N 7.648 127.790 120.570 -0.713 0.000 2.416 114 I HA 0.215 4.386 4.170 0.002 0.000 0.288 114 I C -0.136 175.621 176.117 -0.599 0.000 1.051 114 I CA -0.199 60.809 61.300 -0.487 0.000 1.375 114 I CB 0.785 38.621 38.000 -0.273 0.000 1.407 114 I HN 0.521 nan 8.210 nan 0.000 0.516 115 I N 6.392 126.801 120.570 -0.269 0.000 2.410 115 I HA 0.234 4.405 4.170 0.002 0.000 0.286 115 I C 0.337 176.390 176.117 -0.107 0.000 1.009 115 I CA -0.586 60.581 61.300 -0.221 0.000 1.111 115 I CB 1.625 39.561 38.000 -0.107 0.000 1.262 115 I HN 0.513 nan 8.210 nan 0.000 0.443 116 K N 6.208 126.548 120.400 -0.099 0.000 2.206 116 K HA 0.515 4.836 4.320 0.002 0.000 0.268 116 K C 0.280 176.846 176.600 -0.056 0.000 1.111 116 K CA -0.108 56.164 56.287 -0.026 0.000 0.955 116 K CB 0.682 33.200 32.500 0.031 0.000 1.406 116 K HN 0.779 nan 8.250 nan 0.000 0.427 117 A N 5.844 128.670 122.820 0.010 0.000 2.594 117 A HA 0.305 4.626 4.320 0.002 0.000 0.287 117 A C -0.366 177.335 177.584 0.194 0.000 1.227 117 A CA -0.426 51.658 52.037 0.078 0.000 0.952 117 A CB 0.194 19.262 19.000 0.113 0.000 1.161 117 A HN 0.594 nan 8.150 nan 0.000 0.524 118 L N -0.944 120.362 121.223 0.138 0.000 2.309 118 L HA 0.550 4.891 4.340 0.002 0.000 0.261 118 L C 0.104 177.047 176.870 0.120 0.000 1.021 118 L CA -0.762 54.186 54.840 0.179 0.000 0.823 118 L CB 2.164 44.306 42.059 0.139 0.000 1.366 118 L HN 0.082 nan 8.230 nan 0.000 0.423 119 S N -0.419 115.368 115.700 0.145 0.000 2.713 119 S HA 0.314 4.785 4.470 0.002 0.000 0.283 119 S C 1.041 175.665 174.600 0.040 0.000 1.161 119 S CA 0.019 58.257 58.200 0.064 0.000 0.999 119 S CB 1.577 64.839 63.200 0.103 0.000 1.039 119 S HN 0.873 nan 8.310 nan 0.000 0.548 120 G N 1.902 110.699 108.800 -0.004 0.000 2.681 120 G HA2 -0.323 3.638 3.960 0.002 0.000 0.220 120 G HA3 -0.323 3.638 3.960 0.002 0.000 0.220 120 G C 0.797 175.722 174.900 0.042 0.000 1.210 120 G CA 1.638 46.745 45.100 0.013 0.000 0.783 120 G HN 0.872 nan 8.290 nan 0.000 0.609 121 D N 0.344 120.768 120.400 0.040 0.000 2.348 121 D HA 0.256 4.897 4.640 0.002 0.000 0.248 121 D C 1.635 177.970 176.300 0.058 0.000 1.142 121 D CA 0.846 54.872 54.000 0.044 0.000 0.904 121 D CB -0.841 39.978 40.800 0.033 0.000 0.901 121 D HN 0.791 nan 8.370 nan 0.000 0.523 122 G N -0.492 108.353 108.800 0.075 0.000 2.162 122 G HA2 -0.271 3.690 3.960 0.002 0.000 0.260 122 G HA3 -0.271 3.690 3.960 0.002 0.000 0.260 122 G C 0.269 175.233 174.900 0.106 0.000 0.976 122 G CA 0.528 45.681 45.100 0.088 0.000 0.655 122 G HN 0.836 nan 8.290 nan 0.000 0.533 123 S N -0.852 114.917 115.700 0.114 0.000 2.578 123 S HA 0.914 5.385 4.470 0.002 0.000 0.301 123 S C 0.090 174.803 174.600 0.188 0.000 1.091 123 S CA -0.054 58.221 58.200 0.125 0.000 1.032 123 S CB 2.807 66.054 63.200 0.078 0.000 1.064 123 S HN 1.813 nan 8.310 nan 0.000 0.508 124 G N 0.492 109.380 108.800 0.146 0.000 2.720 124 G HA2 0.532 4.492 3.960 0.002 0.000 0.295 124 G HA3 0.532 4.492 3.960 0.002 0.000 0.295 124 G C -1.079 173.658 174.900 -0.273 0.000 1.437 124 G CA -0.776 44.390 45.100 0.110 0.000 0.886 124 G HN 0.610 nan 8.290 nan 0.000 0.509 125 E N -0.263 119.329 120.200 -1.013 0.000 2.901 125 E HA 0.280 4.631 4.350 0.002 0.000 0.284 125 E C 1.865 178.108 176.600 -0.594 0.000 1.473 125 E CA 0.659 56.535 56.400 -0.874 0.000 1.292 125 E CB 0.246 29.149 29.700 -1.329 0.000 1.013 125 E HN 0.551 nan 8.360 nan 0.000 0.654 126 M N -2.271 116.982 119.600 -0.580 0.000 2.657 126 M HA 0.361 4.842 4.480 0.002 0.000 0.262 126 M C 1.707 177.768 176.300 -0.398 0.000 1.213 126 M CA 1.333 56.174 55.300 -0.764 0.000 1.182 126 M CB -0.442 31.629 32.600 -0.880 0.000 1.303 126 M HN 0.333 nan 8.290 nan 0.000 0.501 127 G N -0.068 108.567 108.800 -0.276 0.000 2.501 127 G HA2 -0.149 3.812 3.960 0.002 0.000 0.220 127 G HA3 -0.149 3.812 3.960 0.002 0.000 0.220 127 G C 0.784 175.755 174.900 0.119 0.000 1.114 127 G CA 0.712 45.764 45.100 -0.079 0.000 0.757 127 G HN 0.544 nan 8.290 nan 0.000 0.559 128 W N 0.764 122.006 121.300 -0.097 0.000 2.441 128 W HA 0.201 4.862 4.660 0.001 0.000 0.302 128 W C 2.544 179.030 176.519 -0.055 0.000 1.191 128 W CA 0.016 57.325 57.345 -0.059 0.000 1.327 128 W CB -0.959 28.473 29.460 -0.047 0.000 1.128 128 W HN 0.194 nan 8.180 nan 0.000 0.522 129 I N 0.116 120.768 120.570 0.136 0.000 2.439 129 I HA -0.134 4.037 4.170 0.002 0.000 0.251 129 I C 2.387 178.531 176.117 0.045 0.000 1.139 129 I CA 1.452 62.794 61.300 0.070 0.000 1.438 129 I CB -1.391 36.612 38.000 0.005 0.000 1.085 129 I HN -0.161 nan 8.210 nan 0.000 0.427 130 A N 0.973 123.788 122.820 -0.007 0.000 1.968 130 A HA -0.140 4.181 4.320 0.002 0.000 0.217 130 A C 2.408 180.015 177.584 0.038 0.000 1.169 130 A CA 1.135 53.172 52.037 -0.000 0.000 0.638 130 A CB -0.361 18.609 19.000 -0.049 0.000 0.812 130 A HN 0.220 nan 8.150 nan 0.000 0.446 131 K N -0.311 120.134 120.400 0.076 0.000 2.366 131 K HA 0.101 4.422 4.320 0.002 0.000 0.198 131 K C 1.730 178.410 176.600 0.133 0.000 1.044 131 K CA 0.923 57.272 56.287 0.104 0.000 0.973 131 K CB -0.098 32.483 32.500 0.135 0.000 0.767 131 K HN 0.418 nan 8.250 nan 0.000 0.475 132 A N 0.193 123.081 122.820 0.115 0.000 2.063 132 A HA 0.108 4.429 4.320 0.002 0.000 0.211 132 A C 1.881 179.547 177.584 0.136 0.000 1.177 132 A CA 0.098 52.198 52.037 0.106 0.000 0.759 132 A CB -0.013 19.026 19.000 0.064 0.000 0.857 132 A HN 0.156 nan 8.150 nan 0.000 0.468 133 I N -0.852 119.794 120.570 0.126 0.000 2.286 133 I HA -0.154 4.017 4.170 0.002 0.000 0.245 133 I C 2.575 178.796 176.117 0.173 0.000 1.104 133 I CA 1.125 62.508 61.300 0.139 0.000 1.397 133 I CB -0.119 37.955 38.000 0.124 0.000 1.072 133 I HN 0.212 nan 8.210 nan 0.000 0.417 134 R N 0.107 120.694 120.500 0.146 0.000 2.082 134 R HA -0.251 4.090 4.340 0.002 0.000 0.234 134 R C 2.404 178.823 176.300 0.199 0.000 1.136 134 R CA 1.997 58.172 56.100 0.125 0.000 0.935 134 R CB -0.764 29.538 30.300 0.003 0.000 0.842 134 R HN 0.395 nan 8.270 nan 0.000 0.430 135 Y N 0.083 120.424 120.300 0.070 0.000 2.224 135 Y HA -0.213 4.338 4.550 0.001 0.000 0.289 135 Y C 2.015 177.958 175.900 0.071 0.000 1.146 135 Y CA 1.286 59.432 58.100 0.077 0.000 1.182 135 Y CB -0.211 38.289 38.460 0.067 0.000 0.983 135 Y HN 0.218 nan 8.280 nan 0.000 0.524 136 A N -0.483 122.553 122.820 0.359 0.000 1.917 136 A HA -0.218 4.103 4.320 0.002 0.000 0.219 136 A C 2.294 179.980 177.584 0.170 0.000 1.182 136 A CA 2.139 54.302 52.037 0.210 0.000 0.633 136 A CB -1.336 17.750 19.000 0.143 0.000 0.819 136 A HN 0.363 nan 8.150 nan 0.000 0.448 137 V N 0.251 120.272 119.914 0.177 0.000 2.307 137 V HA -0.185 3.936 4.120 0.002 0.000 0.245 137 V C 1.941 178.097 176.094 0.104 0.000 1.045 137 V CA 2.349 64.732 62.300 0.138 0.000 1.024 137 V CB -0.651 31.280 31.823 0.179 0.000 0.651 137 V HN 0.499 nan 8.190 nan 0.000 0.449 138 D N -1.953 118.510 120.400 0.104 0.000 2.347 138 D HA -0.049 4.592 4.640 0.002 0.000 0.213 138 D C 0.544 176.795 176.300 -0.081 0.000 0.985 138 D CA -0.056 53.956 54.000 0.020 0.000 0.879 138 D CB -0.141 40.668 40.800 0.016 0.000 0.919 138 D HN 0.597 nan 8.370 nan 0.000 0.526 139 W N 2.591 123.713 121.300 -0.296 0.000 2.381 139 W HA 0.119 4.780 4.660 0.001 0.000 0.321 139 W C -0.171 176.201 176.519 -0.245 0.000 1.407 139 W CA -0.294 56.834 57.345 -0.361 0.000 1.274 139 W CB 0.311 29.485 29.460 -0.476 0.000 1.310 139 W HN -0.298 nan 8.180 nan 0.000 0.551 140 R N 5.762 125.632 120.500 -1.050 0.000 2.409 140 R HA 0.398 4.739 4.340 0.002 0.000 0.313 140 R C 0.763 176.349 176.300 -1.190 0.000 0.953 140 R CA -0.709 54.808 56.100 -0.970 0.000 0.849 140 R CB 1.306 31.321 30.300 -0.475 0.000 1.171 140 R HN 0.719 nan 8.270 nan 0.000 0.458 141 G N 2.917 110.958 108.800 -1.265 0.000 2.661 141 G HA2 0.004 3.965 3.960 0.002 0.000 0.272 141 G HA3 0.004 3.965 3.960 0.002 0.000 0.272 141 G C -1.104 173.614 174.900 -0.303 0.000 1.296 141 G CA -0.802 43.873 45.100 -0.707 0.000 0.998 141 G HN 0.362 nan 8.290 nan 0.000 0.553 142 P HA -0.080 nan 4.420 nan 0.000 0.217 142 P C 1.311 178.570 177.300 -0.069 0.000 1.150 142 P CA 1.420 64.486 63.100 -0.057 0.000 0.832 142 P CB 0.173 31.880 31.700 0.011 0.000 0.787 143 K N -1.210 119.150 120.400 -0.066 0.000 2.044 143 K HA 0.134 4.455 4.320 0.002 0.000 0.204 143 K C 1.847 178.391 176.600 -0.093 0.000 1.049 143 K CA 1.664 57.914 56.287 -0.062 0.000 0.945 143 K CB -0.288 32.190 32.500 -0.038 0.000 0.724 143 K HN 0.299 nan 8.250 nan 0.000 0.440 144 G N 1.794 110.513 108.800 -0.135 0.000 4.106 144 G HA2 -0.130 3.831 3.960 0.002 0.000 0.220 144 G HA3 -0.130 3.831 3.960 0.002 0.000 0.220 144 G C -0.361 174.419 174.900 -0.199 0.000 0.853 144 G CA -0.469 44.531 45.100 -0.167 0.000 0.920 144 G HN 0.227 nan 8.290 nan 0.000 0.715 145 E N 0.890 120.986 120.200 -0.173 0.000 2.415 145 E HA 0.422 4.773 4.350 0.002 0.000 0.262 145 E C -0.383 176.114 176.600 -0.172 0.000 1.038 145 E CA 0.283 56.613 56.400 -0.117 0.000 0.921 145 E CB 1.578 31.259 29.700 -0.032 0.000 0.950 145 E HN 0.309 nan 8.360 nan 0.000 0.438 146 Q N 1.872 121.640 119.800 -0.054 0.000 2.389 146 Q HA 0.424 4.765 4.340 0.002 0.000 0.277 146 Q C -1.103 174.956 176.000 0.098 0.000 1.082 146 Q CA -0.554 55.240 55.803 -0.015 0.000 0.810 146 Q CB 2.144 30.845 28.738 -0.063 0.000 1.374 146 Q HN 0.670 nan 8.270 nan 0.000 0.422 147 M N 2.516 122.216 119.600 0.166 0.000 2.242 147 M HA 0.354 4.835 4.480 0.002 0.000 0.344 147 M C 0.383 176.729 176.300 0.076 0.000 1.140 147 M CA 0.367 55.747 55.300 0.133 0.000 1.160 147 M CB 0.734 33.407 32.600 0.121 0.000 1.491 147 M HN 0.588 nan 8.290 nan 0.000 0.459 148 R N 2.862 123.401 120.500 0.065 0.000 2.549 148 R HA 0.420 4.761 4.340 0.002 0.000 0.344 148 R C -0.812 175.520 176.300 0.053 0.000 0.979 148 R CA 0.106 56.233 56.100 0.046 0.000 1.140 148 R CB 0.407 30.729 30.300 0.036 0.000 1.377 148 R HN 0.555 nan 8.270 nan 0.000 0.541 149 I N 1.379 121.987 120.570 0.063 0.000 2.610 149 I HA 0.416 4.587 4.170 0.002 0.000 0.289 149 I C -0.927 175.233 176.117 0.072 0.000 1.163 149 I CA -0.628 60.712 61.300 0.067 0.000 1.044 149 I CB 2.559 40.598 38.000 0.066 0.000 1.251 149 I HN -0.125 nan 8.210 nan 0.000 0.424 150 I N 4.202 124.819 120.570 0.078 0.000 2.478 150 I HA 0.323 4.494 4.170 0.002 0.000 0.287 150 I C -0.324 175.846 176.117 0.089 0.000 1.042 150 I CA -0.437 60.913 61.300 0.084 0.000 1.067 150 I CB 2.476 40.531 38.000 0.092 0.000 1.233 150 I HN 0.504 nan 8.210 nan 0.000 0.431 151 T N 7.908 122.515 114.554 0.087 0.000 2.771 151 T HA 0.675 5.026 4.350 0.002 0.000 0.281 151 T C -0.346 174.419 174.700 0.108 0.000 0.982 151 T CA -0.647 61.509 62.100 0.095 0.000 0.978 151 T CB 0.526 69.444 68.868 0.083 0.000 0.930 151 T HN 0.577 nan 8.240 nan 0.000 0.447 152 M N 2.898 122.571 119.600 0.121 0.000 2.664 152 M HA 0.665 5.146 4.480 0.002 0.000 0.314 152 M C -0.426 175.955 176.300 0.134 0.000 1.200 152 M CA -0.911 54.468 55.300 0.132 0.000 0.916 152 M CB 1.991 34.678 32.600 0.143 0.000 1.717 152 M HN 0.429 nan 8.290 nan 0.000 0.470 153 S N 2.141 117.918 115.700 0.128 0.000 2.740 153 S HA 0.527 4.998 4.470 0.002 0.000 0.244 153 S C -0.955 173.693 174.600 0.079 0.000 1.101 153 S CA -0.619 57.649 58.200 0.114 0.000 1.123 153 S CB -0.372 62.935 63.200 0.179 0.000 1.012 153 S HN 0.580 nan 8.310 nan 0.000 0.491 154 L N -2.196 119.107 121.223 0.133 0.000 2.403 154 L HA 1.125 5.466 4.340 0.002 0.000 0.253 154 L C -0.092 176.928 176.870 0.250 0.000 1.045 154 L CA -0.805 54.150 54.840 0.191 0.000 0.845 154 L CB 0.825 43.006 42.059 0.203 0.000 1.447 154 L HN 0.036 nan 8.230 nan 0.000 0.411 155 G N -2.049 106.944 108.800 0.321 0.000 2.866 155 G HA2 0.855 4.816 3.960 0.002 0.000 0.289 155 G HA3 0.855 4.816 3.960 0.002 0.000 0.289 155 G C -1.080 173.648 174.900 -0.286 0.000 1.396 155 G CA -0.695 44.494 45.100 0.149 0.000 0.848 155 G HN 1.325 nan 8.290 nan 0.000 0.515 156 G N -1.033 107.376 108.800 -0.651 0.000 2.433 156 G HA2 0.511 4.472 3.960 0.002 0.000 0.306 156 G HA3 0.511 4.472 3.960 0.002 0.000 0.306 156 G C -2.191 172.261 174.900 -0.746 0.000 1.627 156 G CA -0.166 44.206 45.100 -1.212 0.000 0.893 156 G HN 0.395 nan 8.290 nan 0.000 0.648 157 P HA -0.013 nan 4.420 nan 0.000 0.229 157 P C 0.489 177.732 177.300 -0.094 0.000 1.150 157 P CA 0.900 63.865 63.100 -0.225 0.000 0.765 157 P CB 0.162 31.733 31.700 -0.215 0.000 0.783 158 T N 1.081 115.552 114.554 -0.139 0.000 2.791 158 T HA 0.199 4.550 4.350 0.002 0.000 0.288 158 T C -0.522 174.089 174.700 -0.148 0.000 0.999 158 T CA -0.343 61.710 62.100 -0.078 0.000 0.952 158 T CB 1.004 69.907 68.868 0.059 0.000 0.938 158 T HN -0.089 nan 8.240 nan 0.000 0.444 159 D N 2.871 122.969 120.400 -0.502 0.000 2.483 159 D HA 0.185 4.826 4.640 0.002 0.000 0.220 159 D C -0.207 175.993 176.300 -0.167 0.000 1.173 159 D CA -0.243 53.341 54.000 -0.693 0.000 0.964 159 D CB 0.167 40.245 40.800 -1.202 0.000 1.046 159 D HN 0.180 nan 8.370 nan 0.000 0.517 160 S N 2.695 118.398 115.700 0.006 0.000 2.523 160 S HA 0.052 4.523 4.470 0.002 0.000 0.275 160 S C 1.247 175.864 174.600 0.029 0.000 1.281 160 S CA -0.739 57.469 58.200 0.014 0.000 1.050 160 S CB 1.450 64.655 63.200 0.009 0.000 0.937 160 S HN 0.405 nan 8.310 nan 0.000 0.492 161 E N 2.379 122.586 120.200 0.012 0.000 2.097 161 E HA -0.198 4.153 4.350 0.002 0.000 0.196 161 E C 1.795 178.395 176.600 0.000 0.000 1.000 161 E CA 1.225 57.638 56.400 0.021 0.000 0.804 161 E CB -0.077 29.627 29.700 0.006 0.000 0.740 161 E HN 0.718 nan 8.360 nan 0.000 0.454 162 E N -0.074 120.115 120.200 -0.017 0.000 2.118 162 E HA -0.190 4.161 4.350 0.002 0.000 0.195 162 E C 2.081 178.662 176.600 -0.032 0.000 0.992 162 E CA 0.704 57.083 56.400 -0.036 0.000 0.804 162 E CB -0.052 29.620 29.700 -0.047 0.000 0.741 162 E HN 0.073 nan 8.360 nan 0.000 0.458 163 L N 0.277 121.495 121.223 -0.008 0.000 2.072 163 L HA -0.124 4.217 4.340 0.002 0.000 0.205 163 L C 2.190 179.051 176.870 -0.014 0.000 1.079 163 L CA 1.871 56.728 54.840 0.028 0.000 0.752 163 L CB -0.733 41.396 42.059 0.117 0.000 0.906 163 L HN 0.202 nan 8.230 nan 0.000 0.436 164 H N -0.920 117.977 119.070 -0.289 0.000 2.353 164 H HA -0.168 4.389 4.556 0.001 0.000 0.300 164 H C 1.546 176.700 175.328 -0.290 0.000 1.090 164 H CA 1.358 57.038 56.048 -0.613 0.000 1.327 164 H CB 0.379 29.787 29.762 -0.591 0.000 1.383 164 H HN 0.414 nan 8.280 nan 0.000 0.508 165 D N 0.468 120.796 120.400 -0.120 0.000 2.092 165 D HA -0.143 4.498 4.640 0.002 0.000 0.193 165 D C 2.245 178.511 176.300 -0.057 0.000 0.994 165 D CA 1.206 55.138 54.000 -0.112 0.000 0.828 165 D CB -0.578 40.172 40.800 -0.083 0.000 0.963 165 D HN 0.460 nan 8.370 nan 0.000 0.450 166 A N 0.741 123.537 122.820 -0.040 0.000 1.978 166 A HA -0.138 4.183 4.320 0.002 0.000 0.220 166 A C 2.550 180.181 177.584 0.079 0.000 1.170 166 A CA 1.166 53.213 52.037 0.017 0.000 0.636 166 A CB -0.658 18.348 19.000 0.011 0.000 0.810 166 A HN 0.158 nan 8.150 nan 0.000 0.448 167 V N -0.226 119.703 119.914 0.025 0.000 2.379 167 V HA -0.220 3.901 4.120 0.002 0.000 0.245 167 V C 2.424 178.521 176.094 0.005 0.000 1.044 167 V CA 2.263 64.586 62.300 0.038 0.000 1.036 167 V CB -0.531 31.314 31.823 0.037 0.000 0.664 167 V HN 0.555 nan 8.190 nan 0.000 0.453 168 K N -1.195 119.159 120.400 -0.077 0.000 2.097 168 K HA -0.195 4.126 4.320 0.002 0.000 0.206 168 K C 2.077 178.686 176.600 0.015 0.000 1.049 168 K CA 1.728 57.964 56.287 -0.086 0.000 0.933 168 K CB -0.362 32.029 32.500 -0.182 0.000 0.717 168 K HN 0.450 nan 8.250 nan 0.000 0.442 169 Y N 1.642 121.895 120.300 -0.078 0.000 2.009 169 Y HA -0.360 4.191 4.550 0.002 0.000 0.260 169 Y C 2.394 178.277 175.900 -0.028 0.000 1.118 169 Y CA 1.603 59.675 58.100 -0.047 0.000 1.087 169 Y CB -0.978 37.462 38.460 -0.033 0.000 0.970 169 Y HN 0.090 nan 8.280 nan 0.000 0.481 170 A N -0.390 122.492 122.820 0.104 0.000 1.906 170 A HA -0.345 3.976 4.320 0.002 0.000 0.222 170 A C 2.450 180.006 177.584 -0.047 0.000 1.282 170 A CA 3.114 55.159 52.037 0.014 0.000 0.675 170 A CB -1.680 17.370 19.000 0.084 0.000 0.838 170 A HN 0.450 nan 8.150 nan 0.000 0.469 171 V N -0.864 119.036 119.914 -0.024 0.000 2.343 171 V HA -0.200 3.921 4.120 0.002 0.000 0.247 171 V C 2.759 178.809 176.094 -0.072 0.000 1.051 171 V CA 2.406 64.684 62.300 -0.037 0.000 1.036 171 V CB -0.432 31.375 31.823 -0.027 0.000 0.654 171 V HN 0.636 nan 8.190 nan 0.000 0.451 172 S N -0.046 115.594 115.700 -0.102 0.000 2.442 172 S HA -0.067 4.404 4.470 0.002 0.000 0.236 172 S C 1.250 175.749 174.600 -0.168 0.000 1.007 172 S CA 0.888 59.014 58.200 -0.124 0.000 0.965 172 S CB -0.361 62.764 63.200 -0.126 0.000 0.773 172 S HN 0.695 nan 8.310 nan 0.000 0.504 173 N N 1.785 120.354 118.700 -0.218 0.000 2.458 173 N HA 0.154 4.894 4.740 0.002 0.000 0.274 173 N C -0.867 174.572 175.510 -0.118 0.000 1.242 173 N CA -0.100 52.827 53.050 -0.205 0.000 0.904 173 N CB 0.475 38.768 38.487 -0.324 0.000 1.206 173 N HN 0.196 nan 8.380 nan 0.000 0.510 174 N N -0.214 118.437 118.700 -0.081 0.000 2.735 174 N HA -0.140 4.601 4.740 0.002 0.000 0.248 174 N C -1.034 174.464 175.510 -0.021 0.000 1.083 174 N CA 0.506 53.531 53.050 -0.042 0.000 0.703 174 N CB -1.604 36.860 38.487 -0.038 0.000 1.005 174 N HN 0.095 nan 8.380 nan 0.000 0.550 175 V N 0.063 119.966 119.914 -0.019 0.000 2.328 175 V HA 0.311 4.432 4.120 0.002 0.000 0.278 175 V C 0.720 176.832 176.094 0.029 0.000 1.021 175 V CA -0.700 61.608 62.300 0.013 0.000 0.838 175 V CB 1.665 33.500 31.823 0.020 0.000 0.999 175 V HN 0.293 nan 8.190 nan 0.000 0.447 176 S N 3.749 119.476 115.700 0.046 0.000 2.558 176 S HA 0.262 4.733 4.470 0.002 0.000 0.288 176 S C -0.010 174.632 174.600 0.071 0.000 1.318 176 S CA -0.151 58.087 58.200 0.064 0.000 1.056 176 S CB 0.829 64.077 63.200 0.080 0.000 0.853 176 S HN 0.519 nan 8.310 nan 0.000 0.505 177 V N 4.678 124.639 119.914 0.078 0.000 2.376 177 V HA 0.354 4.475 4.120 0.002 0.000 0.287 177 V C -0.472 175.683 176.094 0.102 0.000 1.015 177 V CA -0.633 61.722 62.300 0.092 0.000 0.834 177 V CB 1.573 33.454 31.823 0.096 0.000 1.001 177 V HN 0.634 nan 8.190 nan 0.000 0.428 178 V N 4.172 124.148 119.914 0.104 0.000 2.384 178 V HA 0.548 4.669 4.120 0.002 0.000 0.287 178 V C -0.182 175.977 176.094 0.109 0.000 1.020 178 V CA -0.385 61.977 62.300 0.104 0.000 0.850 178 V CB 1.565 33.445 31.823 0.095 0.000 0.987 178 V HN 0.972 nan 8.190 nan 0.000 0.436 179 C N 4.723 124.087 119.300 0.107 0.000 2.783 179 C HA 0.857 5.317 4.460 0.002 0.000 0.312 179 C C 0.543 175.585 174.990 0.088 0.000 1.182 179 C CA -0.393 58.690 59.018 0.108 0.000 1.432 179 C CB 0.927 28.742 27.740 0.126 0.000 1.933 179 C HN 1.108 nan 8.230 nan 0.000 0.473 180 A N 3.614 126.486 122.820 0.087 0.000 2.407 180 A HA 0.660 4.981 4.320 0.002 0.000 0.248 180 A C 0.540 178.150 177.584 0.044 0.000 1.082 180 A CA 0.424 52.500 52.037 0.066 0.000 0.785 180 A CB 0.263 19.307 19.000 0.073 0.000 1.020 180 A HN 1.906 nan 8.150 nan 0.000 0.489 181 A N 1.470 124.301 122.820 0.019 0.000 2.366 181 A HA 0.566 4.887 4.320 0.002 0.000 0.249 181 A C 0.948 178.524 177.584 -0.013 0.000 1.084 181 A CA 0.180 52.215 52.037 -0.004 0.000 0.794 181 A CB -0.180 18.810 19.000 -0.017 0.000 1.034 181 A HN 1.761 nan 8.150 nan 0.000 0.491 182 G N 0.958 109.752 108.800 -0.010 0.000 2.544 182 G HA2 0.365 4.326 3.960 0.002 0.000 0.242 182 G HA3 0.365 4.326 3.960 0.002 0.000 0.242 182 G C 0.243 175.113 174.900 -0.051 0.000 1.247 182 G CA -0.102 45.004 45.100 0.010 0.000 0.840 182 G HN 1.032 nan 8.290 nan 0.000 0.578 194 F N 0.771 120.642 119.950 -0.131 0.000 2.983 194 F HA 0.461 4.989 4.527 0.002 0.000 0.307 194 F C 1.027 176.730 175.800 -0.162 0.000 1.218 194 F CA 0.262 58.181 58.000 -0.134 0.000 1.323 194 F CB 0.866 39.813 39.000 -0.090 0.000 0.989 194 F HN 0.116 nan 8.300 nan 0.000 0.509 195 A N -0.851 121.884 122.820 -0.142 0.000 1.871 195 A HA 0.116 4.437 4.320 0.002 0.000 0.211 195 A C 0.114 177.373 177.584 -0.541 0.000 1.207 195 A CA 0.780 52.595 52.037 -0.371 0.000 0.620 195 A CB -0.321 18.368 19.000 -0.518 0.000 0.860 195 A HN 0.287 nan 8.150 nan 0.000 0.450 196 Y N -1.250 118.945 120.300 -0.175 0.000 2.419 196 Y HA 0.406 4.957 4.550 0.002 0.000 0.328 196 Y C -1.645 174.326 175.900 0.119 0.000 1.162 196 Y CA -2.249 55.755 58.100 -0.161 0.000 1.174 196 Y CB 0.682 39.017 38.460 -0.209 0.000 1.228 196 Y HN 0.052 nan 8.280 nan 0.000 0.473 197 P HA -0.231 nan 4.420 nan 0.000 0.218 197 P C 1.355 178.718 177.300 0.104 0.000 1.148 197 P CA 2.229 65.566 63.100 0.395 0.000 0.822 197 P CB 0.042 32.003 31.700 0.436 0.000 0.784 198 A N 0.374 123.215 122.820 0.034 0.000 2.038 198 A HA -0.308 4.013 4.320 0.002 0.000 0.224 198 A C 2.210 179.705 177.584 -0.148 0.000 1.190 198 A CA 2.430 54.446 52.037 -0.034 0.000 0.668 198 A CB -1.634 17.345 19.000 -0.035 0.000 0.820 198 A HN 0.283 nan 8.150 nan 0.000 0.474 199 A N -2.466 120.108 122.820 -0.410 0.000 2.208 199 A HA 0.343 4.664 4.320 0.002 0.000 0.209 199 A C 0.434 177.870 177.584 -0.247 0.000 1.161 199 A CA -0.097 51.653 52.037 -0.479 0.000 0.782 199 A CB -0.243 18.171 19.000 -0.977 0.000 0.816 199 A HN 0.418 nan 8.150 nan 0.000 0.477 200 Y N 0.270 120.582 120.300 0.021 0.000 2.377 200 Y HA 0.133 4.684 4.550 0.001 0.000 0.330 200 Y C 1.411 177.368 175.900 0.096 0.000 1.108 200 Y CA -0.269 57.899 58.100 0.114 0.000 1.308 200 Y CB 0.326 38.925 38.460 0.231 0.000 1.216 200 Y HN 0.379 nan 8.280 nan 0.000 0.518 201 N N 1.716 120.593 118.700 0.295 0.000 2.453 201 N HA -0.155 4.586 4.740 0.002 0.000 0.183 201 N C 1.026 176.582 175.510 0.077 0.000 1.041 201 N CA 1.206 54.341 53.050 0.142 0.000 0.900 201 N CB 0.209 38.769 38.487 0.123 0.000 0.961 201 N HN 0.697 nan 8.380 nan 0.000 0.443 202 E N -0.717 119.561 120.200 0.129 0.000 2.474 202 E HA 0.064 4.415 4.350 0.002 0.000 0.194 202 E C -0.087 176.536 176.600 0.037 0.000 1.041 202 E CA -0.017 56.405 56.400 0.036 0.000 0.874 202 E CB 0.286 29.995 29.700 0.015 0.000 0.914 202 E HN 0.100 nan 8.360 nan 0.000 0.498 203 V N 2.503 122.482 119.914 0.108 0.000 2.567 203 V HA 0.215 4.336 4.120 0.002 0.000 0.289 203 V C 0.600 176.732 176.094 0.064 0.000 1.049 203 V CA -0.690 61.673 62.300 0.105 0.000 0.969 203 V CB 1.586 33.517 31.823 0.179 0.000 0.995 203 V HN 0.101 nan 8.190 nan 0.000 0.471 204 I N 4.199 124.817 120.570 0.081 0.000 2.421 204 I HA 0.338 4.509 4.170 0.002 0.000 0.291 204 I C 0.724 176.905 176.117 0.107 0.000 1.089 204 I CA 0.375 61.747 61.300 0.120 0.000 1.354 204 I CB 0.531 38.632 38.000 0.169 0.000 1.413 204 I HN 0.725 nan 8.210 nan 0.000 0.513 205 A N 6.930 129.807 122.820 0.095 0.000 2.301 205 A HA 0.712 5.033 4.320 0.002 0.000 0.312 205 A C -0.443 177.177 177.584 0.061 0.000 1.182 205 A CA -0.436 51.641 52.037 0.067 0.000 0.826 205 A CB 1.112 20.135 19.000 0.040 0.000 1.134 205 A HN 0.466 nan 8.150 nan 0.000 0.501 206 V N 2.798 122.741 119.914 0.047 0.000 2.409 206 V HA 0.571 4.692 4.120 0.002 0.000 0.290 206 V C 0.847 176.951 176.094 0.017 0.000 1.017 206 V CA -0.129 62.192 62.300 0.035 0.000 0.841 206 V CB 1.236 33.087 31.823 0.047 0.000 1.003 206 V HN 1.165 nan 8.190 nan 0.000 0.426 207 G N 3.140 111.942 108.800 0.003 0.000 2.528 207 G HA2 0.762 4.723 3.960 0.002 0.000 0.289 207 G HA3 0.762 4.723 3.960 0.002 0.000 0.289 207 G C -0.412 174.480 174.900 -0.013 0.000 1.192 207 G CA -0.027 45.066 45.100 -0.011 0.000 0.921 207 G HN 1.070 nan 8.290 nan 0.000 0.512 208 A N -0.923 121.885 122.820 -0.021 0.000 2.413 208 A HA 0.859 5.180 4.320 0.002 0.000 0.307 208 A C -0.368 177.211 177.584 -0.009 0.000 1.087 208 A CA -0.348 51.680 52.037 -0.015 0.000 0.750 208 A CB 1.830 20.818 19.000 -0.020 0.000 1.296 208 A HN 1.946 nan 8.150 nan 0.000 0.423 209 V N -0.854 119.071 119.914 0.018 0.000 3.159 209 V HA 0.784 4.905 4.120 0.002 0.000 0.308 209 V C -0.666 175.398 176.094 -0.050 0.000 1.190 209 V CA -0.733 61.583 62.300 0.026 0.000 1.037 209 V CB 1.674 33.591 31.823 0.156 0.000 1.060 209 V HN 1.038 nan 8.190 nan 0.000 0.437 210 D N 0.077 120.428 120.400 -0.082 0.000 2.478 210 D HA 0.329 4.970 4.640 0.002 0.000 0.269 210 D C 0.587 176.809 176.300 -0.131 0.000 1.232 210 D CA -0.482 53.397 54.000 -0.200 0.000 1.059 210 D CB 0.327 41.040 40.800 -0.145 0.000 1.104 210 D HN 0.317 nan 8.370 nan 0.000 0.566 211 F N -0.524 119.426 119.950 0.000 0.000 2.269 211 F HA -0.024 4.504 4.527 0.002 0.000 0.301 211 F C 1.729 177.475 175.800 -0.090 0.000 1.082 211 F CA 0.770 58.750 58.000 -0.034 0.000 1.360 211 F CB -0.536 38.455 39.000 -0.015 0.000 1.041 211 F HN 0.343 nan 8.300 nan 0.000 0.512 212 D N 0.323 120.782 120.400 0.098 0.000 2.324 212 D HA 0.060 4.701 4.640 0.002 0.000 0.235 212 D C 1.199 177.479 176.300 -0.034 0.000 1.095 212 D CA 0.344 54.354 54.000 0.017 0.000 0.871 212 D CB -0.002 40.815 40.800 0.028 0.000 0.906 212 D HN 0.284 nan 8.370 nan 0.000 0.522 213 L N -0.381 120.799 121.223 -0.073 0.000 4.759 213 L HA -0.281 4.060 4.340 0.002 0.000 0.419 213 L C 0.795 177.724 176.870 0.097 0.000 1.093 213 L CA 0.647 55.430 54.840 -0.096 0.000 1.037 213 L CB -1.505 40.431 42.059 -0.204 0.000 2.095 213 L HN 0.261 nan 8.230 nan 0.000 0.739 214 R N 0.808 121.362 120.500 0.091 0.000 2.691 214 R HA 0.810 5.151 4.340 0.002 0.000 0.259 214 R C -0.488 175.823 176.300 0.017 0.000 1.048 214 R CA -0.994 55.194 56.100 0.147 0.000 1.086 214 R CB 1.226 31.602 30.300 0.128 0.000 1.166 214 R HN 0.070 nan 8.270 nan 0.000 0.526 215 L N -1.242 119.936 121.223 -0.076 0.000 2.342 215 L HA 0.734 5.075 4.340 0.002 0.000 0.271 215 L C -0.267 176.540 176.870 -0.106 0.000 1.008 215 L CA -0.617 54.137 54.840 -0.143 0.000 0.818 215 L CB 2.041 43.921 42.059 -0.299 0.000 1.296 215 L HN 0.716 nan 8.230 nan 0.000 0.427 225 I N -1.862 118.718 120.570 0.016 0.000 3.067 225 I HA 0.595 4.766 4.170 0.002 0.000 0.312 225 I C -0.308 175.848 176.117 0.064 0.000 1.073 225 I CA -0.653 60.666 61.300 0.033 0.000 1.016 225 I CB 2.060 40.070 38.000 0.017 0.000 1.227 225 I HN 0.047 nan 8.210 nan 0.000 0.456 226 D N 1.642 122.095 120.400 0.088 0.000 2.431 226 D HA 0.353 4.994 4.640 0.002 0.000 0.235 226 D C -0.103 176.239 176.300 0.070 0.000 0.980 226 D CA 0.512 54.588 54.000 0.126 0.000 0.912 226 D CB 1.017 41.967 40.800 0.249 0.000 1.056 226 D HN 0.495 nan 8.370 nan 0.000 0.494 227 I N 0.661 121.257 120.570 0.044 0.000 2.827 227 I HA 0.293 4.464 4.170 0.002 0.000 0.298 227 I C -1.678 174.430 176.117 -0.015 0.000 1.235 227 I CA -1.213 60.088 61.300 0.003 0.000 1.021 227 I CB 1.970 39.954 38.000 -0.026 0.000 1.259 227 I HN -0.160 nan 8.210 nan 0.000 0.427 228 V N 4.017 123.915 119.914 -0.028 0.000 2.630 228 V HA 1.052 5.173 4.120 0.002 0.000 0.305 228 V C -0.299 175.651 176.094 -0.240 0.000 1.046 228 V CA 0.118 62.394 62.300 -0.039 0.000 0.934 228 V CB 1.091 32.958 31.823 0.073 0.000 1.003 228 V HN 1.045 nan 8.190 nan 0.000 0.451 229 A N 4.018 126.703 122.820 -0.226 0.000 2.583 229 A HA 0.985 5.306 4.320 0.002 0.000 0.289 229 A C -3.241 174.231 177.584 -0.187 0.000 1.151 229 A CA -1.805 49.961 52.037 -0.451 0.000 0.695 229 A CB 1.657 20.455 19.000 -0.337 0.000 1.290 229 A HN 0.708 nan 8.150 nan 0.000 0.419 230 P HA 0.358 nan 4.420 nan 0.000 0.271 230 P C 0.527 177.760 177.300 -0.112 0.000 1.216 230 P CA 0.608 63.618 63.100 -0.150 0.000 0.771 230 P CB 1.031 32.666 31.700 -0.107 0.000 0.864 231 G N 1.455 110.204 108.800 -0.085 0.000 3.314 231 G HA2 0.196 4.157 3.960 0.002 0.000 0.230 231 G HA3 0.196 4.157 3.960 0.002 0.000 0.230 231 G C -0.490 174.355 174.900 -0.092 0.000 1.058 231 G CA 0.103 45.188 45.100 -0.025 0.000 0.926 231 G HN 0.399 nan 8.290 nan 0.000 0.564 232 V N 0.964 120.736 119.914 -0.236 0.000 2.398 232 V HA 0.672 4.793 4.120 0.002 0.000 0.286 232 V C 1.198 177.040 176.094 -0.420 0.000 1.026 232 V CA 0.318 62.457 62.300 -0.269 0.000 0.868 232 V CB 0.874 32.560 31.823 -0.229 0.000 0.982 232 V HN 0.798 nan 8.190 nan 0.000 0.443 233 G N 4.518 113.216 108.800 -0.169 0.000 2.176 233 G HA2 -0.200 3.761 3.960 0.002 0.000 0.252 233 G HA3 -0.200 3.761 3.960 0.002 0.000 0.252 233 G C 0.035 175.009 174.900 0.125 0.000 1.024 233 G CA 0.384 45.467 45.100 -0.029 0.000 0.755 233 G HN 0.953 nan 8.290 nan 0.000 0.507 234 I N -2.445 118.191 120.570 0.109 0.000 2.499 234 I HA 0.689 4.860 4.170 0.002 0.000 0.296 234 I C 0.120 176.396 176.117 0.265 0.000 0.992 234 I CA -0.890 60.570 61.300 0.266 0.000 1.297 234 I CB 1.272 39.447 38.000 0.291 0.000 1.410 234 I HN -0.088 nan 8.210 nan 0.000 0.507 235 K N 4.322 124.864 120.400 0.236 0.000 2.244 235 K HA 0.617 4.938 4.320 0.002 0.000 0.260 235 K C -0.699 175.938 176.600 0.061 0.000 0.951 235 K CA -0.527 55.876 56.287 0.193 0.000 0.826 235 K CB 2.175 34.756 32.500 0.135 0.000 1.108 235 K HN 0.808 nan 8.250 nan 0.000 0.433 236 S N 0.785 116.476 115.700 -0.015 0.000 2.790 236 S HA 0.396 4.867 4.470 0.002 0.000 0.292 236 S C -1.002 173.616 174.600 0.030 0.000 1.197 236 S CA -0.631 57.429 58.200 -0.233 0.000 0.851 236 S CB 1.090 63.781 63.200 -0.848 0.000 1.217 236 S HN 0.626 nan 8.310 nan 0.000 0.526 237 T N 0.472 114.958 114.554 -0.113 0.000 2.899 237 T HA 0.595 4.946 4.350 0.002 0.000 0.295 237 T C -0.906 173.829 174.700 0.058 0.000 1.033 237 T CA -0.018 61.945 62.100 -0.228 0.000 1.084 237 T CB 0.637 69.091 68.868 -0.691 0.000 0.979 237 T HN 0.525 nan 8.240 nan 0.000 0.532 238 Y N -0.001 120.243 120.300 -0.094 0.000 2.669 238 Y HA 0.509 5.060 4.550 0.002 0.000 0.335 238 Y C 0.023 175.963 175.900 0.067 0.000 1.116 238 Y CA -1.924 56.197 58.100 0.035 0.000 1.081 238 Y CB 1.248 39.760 38.460 0.088 0.000 1.297 238 Y HN 0.725 nan 8.280 nan 0.000 0.484 239 L N 2.226 123.225 121.223 -0.374 0.000 2.484 239 L HA -0.128 4.213 4.340 0.002 0.000 0.297 239 L C 0.195 177.029 176.870 -0.059 0.000 1.292 239 L CA 1.279 55.987 54.840 -0.218 0.000 0.827 239 L CB 0.038 41.911 42.059 -0.309 0.000 1.077 239 L HN 0.803 nan 8.230 nan 0.000 0.560 240 D N 0.675 121.032 120.400 -0.071 0.000 2.751 240 D HA -0.185 4.456 4.640 0.002 0.000 0.233 240 D C 0.696 176.912 176.300 -0.139 0.000 1.149 240 D CA 1.077 55.033 54.000 -0.073 0.000 0.682 240 D CB -0.855 39.930 40.800 -0.024 0.000 1.068 240 D HN 0.731 nan 8.370 nan 0.000 0.429 241 S N -3.008 112.522 115.700 -0.285 0.000 3.380 241 S HA -0.202 4.269 4.470 0.002 0.000 0.300 241 S C 1.004 175.289 174.600 -0.525 0.000 1.255 241 S CA 1.112 58.895 58.200 -0.695 0.000 0.963 241 S CB -1.272 61.676 63.200 -0.421 0.000 1.106 241 S HN 0.837 nan 8.310 nan 0.000 0.629 242 G N -0.849 107.842 108.800 -0.182 0.000 2.702 242 G HA2 0.722 4.682 3.960 0.002 0.000 0.254 242 G HA3 0.722 4.682 3.960 0.002 0.000 0.254 242 G C -0.812 174.040 174.900 -0.079 0.000 1.380 242 G CA -0.752 44.353 45.100 0.009 0.000 1.042 242 G HN 0.336 nan 8.290 nan 0.000 0.557 243 Y N -1.818 118.648 120.300 0.276 0.000 2.552 243 Y HA 0.612 5.163 4.550 0.002 0.000 0.337 243 Y C 0.070 176.028 175.900 0.097 0.000 1.094 243 Y CA -0.762 57.471 58.100 0.222 0.000 1.028 243 Y CB 2.439 40.986 38.460 0.145 0.000 1.321 243 Y HN 0.781 nan 8.280 nan 0.000 0.456 244 A N 1.438 124.378 122.820 0.199 0.000 2.455 244 A HA 0.598 4.919 4.320 0.002 0.000 0.300 244 A C -1.452 176.177 177.584 0.076 0.000 1.040 244 A CA -0.791 51.196 52.037 -0.082 0.000 0.697 244 A CB 1.619 20.206 19.000 -0.689 0.000 1.265 244 A HN 0.752 nan 8.150 nan 0.000 0.407 245 E N 3.031 123.237 120.200 0.010 0.000 2.014 245 E HA 0.533 4.884 4.350 0.002 0.000 0.275 245 E C -1.246 175.326 176.600 -0.046 0.000 0.997 245 E CA -0.277 56.154 56.400 0.051 0.000 0.804 245 E CB 0.256 29.991 29.700 0.057 0.000 1.090 245 E HN 0.598 nan 8.360 nan 0.000 0.401 246 L N 2.367 123.521 121.223 -0.115 0.000 2.334 246 L HA 0.543 4.884 4.340 0.002 0.000 0.273 246 L C 0.005 176.835 176.870 -0.068 0.000 1.013 246 L CA -1.043 53.696 54.840 -0.168 0.000 0.816 246 L CB 1.997 43.760 42.059 -0.493 0.000 1.278 246 L HN 0.317 nan 8.230 nan 0.000 0.431 247 S N 0.422 116.116 115.700 -0.009 0.000 2.501 247 S HA 0.928 5.399 4.470 0.002 0.000 0.301 247 S C 0.159 174.773 174.600 0.024 0.000 1.096 247 S CA 0.007 58.201 58.200 -0.010 0.000 1.063 247 S CB 1.900 65.092 63.200 -0.014 0.000 1.042 247 S HN 1.073 nan 8.310 nan 0.000 0.494 248 G N 1.449 110.247 108.800 -0.004 0.000 2.343 248 G HA2 -0.063 3.898 3.960 0.002 0.000 0.562 248 G HA3 -0.063 3.898 3.960 0.002 0.000 0.562 248 G C 0.442 175.348 174.900 0.010 0.000 1.269 248 G CA -0.136 44.968 45.100 0.006 0.000 1.011 248 G HN 0.577 nan 8.290 nan 0.000 0.498 249 T N 0.897 115.452 114.554 0.001 0.000 2.544 249 T HA -0.006 4.345 4.350 0.002 0.000 0.264 249 T C 2.646 177.366 174.700 0.034 0.000 1.096 249 T CA 3.211 65.311 62.100 -0.001 0.000 1.181 249 T CB -0.715 68.133 68.868 -0.032 0.000 0.864 249 T HN 1.872 nan 8.240 nan 0.000 0.415 250 A N 0.186 123.041 122.820 0.058 0.000 2.258 250 A HA 0.229 4.550 4.320 0.002 0.000 0.206 250 A C 1.766 179.426 177.584 0.127 0.000 1.222 250 A CA 0.575 52.673 52.037 0.102 0.000 0.822 250 A CB -0.820 18.258 19.000 0.129 0.000 0.804 250 A HN 0.412 nan 8.150 nan 0.000 0.483 251 M N -1.443 118.210 119.600 0.088 0.000 2.441 251 M HA 0.251 4.732 4.480 0.002 0.000 0.244 251 M C 2.042 178.455 176.300 0.189 0.000 1.122 251 M CA 0.895 56.255 55.300 0.101 0.000 1.041 251 M CB 0.085 32.727 32.600 0.071 0.000 1.438 251 M HN 0.391 nan 8.290 nan 0.000 0.484 252 A N 0.039 122.947 122.820 0.146 0.000 1.929 252 A HA 0.120 4.441 4.320 0.002 0.000 0.216 252 A C 2.349 180.061 177.584 0.214 0.000 1.176 252 A CA 1.599 53.732 52.037 0.160 0.000 0.628 252 A CB -0.830 18.201 19.000 0.051 0.000 0.816 252 A HN 0.424 nan 8.150 nan 0.000 0.444 253 A N 0.458 123.363 122.820 0.142 0.000 1.908 253 A HA -0.042 4.279 4.320 0.002 0.000 0.218 253 A C 0.200 177.844 177.584 0.100 0.000 1.181 253 A CA 1.869 53.974 52.037 0.113 0.000 0.627 253 A CB -1.617 17.445 19.000 0.103 0.000 0.818 253 A HN 0.450 nan 8.150 nan 0.000 0.445 254 P HA -0.137 nan 4.420 nan 0.000 0.216 254 P C 0.674 177.950 177.300 -0.040 0.000 1.153 254 P CA 1.646 64.723 63.100 -0.039 0.000 0.848 254 P CB -0.271 31.334 31.700 -0.157 0.000 0.787 255 H N -1.233 117.846 119.070 0.015 0.000 2.319 255 H HA -0.099 4.458 4.556 0.002 0.000 0.299 255 H C 1.921 177.248 175.328 -0.003 0.000 1.092 255 H CA 1.156 57.209 56.048 0.009 0.000 1.302 255 H CB -1.393 28.362 29.762 -0.012 0.000 1.373 255 H HN -0.111 nan 8.280 nan 0.000 0.497 256 V N 0.843 120.835 119.914 0.129 0.000 2.287 256 V HA -0.308 3.813 4.120 0.002 0.000 0.248 256 V C 2.603 178.737 176.094 0.067 0.000 1.053 256 V CA 1.785 64.124 62.300 0.064 0.000 1.027 256 V CB -1.051 30.801 31.823 0.048 0.000 0.646 256 V HN 0.640 nan 8.190 nan 0.000 0.447 257 A N 0.342 123.203 122.820 0.068 0.000 1.865 257 A HA -0.149 4.172 4.320 0.002 0.000 0.217 257 A C 2.451 180.071 177.584 0.059 0.000 1.191 257 A CA 2.147 54.221 52.037 0.062 0.000 0.623 257 A CB -1.438 17.595 19.000 0.055 0.000 0.826 257 A HN 0.546 nan 8.150 nan 0.000 0.444 258 G N -0.716 108.116 108.800 0.053 0.000 2.442 258 G HA2 -0.030 3.931 3.960 0.002 0.000 0.219 258 G HA3 -0.030 3.931 3.960 0.002 0.000 0.219 258 G C 1.713 176.664 174.900 0.086 0.000 1.141 258 G CA 1.652 46.789 45.100 0.063 0.000 0.763 258 G HN 0.847 nan 8.290 nan 0.000 0.554 259 A N 0.558 123.428 122.820 0.084 0.000 1.873 259 A HA 0.149 4.470 4.320 0.002 0.000 0.215 259 A C 2.406 180.031 177.584 0.069 0.000 1.186 259 A CA 1.149 53.234 52.037 0.079 0.000 0.616 259 A CB -0.496 18.537 19.000 0.055 0.000 0.823 259 A HN 0.329 nan 8.150 nan 0.000 0.442 260 L N -0.662 120.598 121.223 0.061 0.000 2.085 260 L HA -0.355 3.986 4.340 0.002 0.000 0.218 260 L C 3.029 179.937 176.870 0.063 0.000 1.080 260 L CA 1.532 56.408 54.840 0.060 0.000 0.776 260 L CB -0.439 41.659 42.059 0.065 0.000 0.891 260 L HN 0.495 nan 8.230 nan 0.000 0.437 261 A N -0.704 122.157 122.820 0.067 0.000 1.969 261 A HA -0.114 4.207 4.320 0.002 0.000 0.218 261 A C 2.171 179.800 177.584 0.075 0.000 1.169 261 A CA 1.092 53.169 52.037 0.066 0.000 0.635 261 A CB -0.419 18.618 19.000 0.062 0.000 0.810 261 A HN 0.390 nan 8.150 nan 0.000 0.445 262 L N -0.865 120.413 121.223 0.092 0.000 2.072 262 L HA -0.127 4.214 4.340 0.002 0.000 0.205 262 L C 2.447 179.370 176.870 0.090 0.000 1.079 262 L CA 1.232 56.138 54.840 0.111 0.000 0.752 262 L CB -0.581 41.569 42.059 0.151 0.000 0.906 262 L HN 0.356 nan 8.230 nan 0.000 0.436 263 I N -0.020 120.595 120.570 0.075 0.000 2.252 263 I HA -0.287 3.884 4.170 0.002 0.000 0.245 263 I C 2.435 178.590 176.117 0.064 0.000 1.102 263 I CA 1.335 62.674 61.300 0.065 0.000 1.385 263 I CB -0.142 37.887 38.000 0.048 0.000 1.064 263 I HN 0.114 nan 8.210 nan 0.000 0.414 264 I N 0.759 121.364 120.570 0.059 0.000 2.264 264 I HA -0.306 3.865 4.170 0.002 0.000 0.248 264 I C 2.201 178.354 176.117 0.059 0.000 1.111 264 I CA 1.219 62.550 61.300 0.053 0.000 1.382 264 I CB -0.494 37.533 38.000 0.047 0.000 1.060 264 I HN 0.313 nan 8.210 nan 0.000 0.418 265 N N 0.893 119.630 118.700 0.062 0.000 2.080 265 N HA -0.159 4.582 4.740 0.002 0.000 0.189 265 N C 1.829 177.382 175.510 0.072 0.000 1.036 265 N CA 1.502 54.590 53.050 0.062 0.000 0.846 265 N CB -0.456 38.067 38.487 0.060 0.000 1.015 265 N HN 0.337 nan 8.380 nan 0.000 0.423 266 L N -0.346 120.924 121.223 0.079 0.000 2.156 266 L HA 0.268 4.609 4.340 0.002 0.000 0.208 266 L C 2.020 178.955 176.870 0.109 0.000 1.095 266 L CA 1.525 56.415 54.840 0.084 0.000 0.770 266 L CB -0.970 41.137 42.059 0.080 0.000 0.914 266 L HN 0.008 nan 8.230 nan 0.000 0.439 267 A N 0.370 123.267 122.820 0.127 0.000 1.865 267 A HA -0.212 4.109 4.320 0.002 0.000 0.217 267 A C 2.203 179.928 177.584 0.234 0.000 1.191 267 A CA 2.070 54.229 52.037 0.204 0.000 0.623 267 A CB -0.730 18.348 19.000 0.130 0.000 0.826 267 A HN 0.665 nan 8.150 nan 0.000 0.444 268 E N -0.236 120.048 120.200 0.139 0.000 2.047 268 E HA -0.191 4.160 4.350 0.002 0.000 0.191 268 E C 1.618 178.290 176.600 0.120 0.000 0.987 268 E CA 1.114 57.588 56.400 0.123 0.000 0.799 268 E CB -0.425 29.318 29.700 0.073 0.000 0.752 268 E HN 0.529 nan 8.360 nan 0.000 0.449 269 D N 1.142 121.596 120.400 0.090 0.000 2.204 269 D HA -0.235 4.406 4.640 0.002 0.000 0.189 269 D C 1.921 178.261 176.300 0.066 0.000 1.006 269 D CA 2.009 56.050 54.000 0.069 0.000 0.855 269 D CB -0.475 40.358 40.800 0.055 0.000 0.946 269 D HN 0.214 nan 8.370 nan 0.000 0.448 270 A N -0.155 122.710 122.820 0.076 0.000 1.877 270 A HA -0.138 4.182 4.320 0.002 0.000 0.216 270 A C 2.049 179.590 177.584 -0.072 0.000 1.186 270 A CA 1.129 53.161 52.037 -0.008 0.000 0.620 270 A CB -0.954 18.029 19.000 -0.028 0.000 0.822 270 A HN 0.223 nan 8.150 nan 0.000 0.443 271 F N -0.083 119.878 119.950 0.018 0.000 2.748 271 F HA 0.118 4.646 4.527 0.002 0.000 0.299 271 F C 0.616 176.424 175.800 0.014 0.000 1.154 271 F CA 0.783 58.793 58.000 0.016 0.000 1.446 271 F CB -0.097 38.914 39.000 0.017 0.000 1.112 271 F HN 0.154 nan 8.300 nan 0.000 0.584 272 K N 1.676 122.162 120.400 0.144 0.000 3.451 272 K HA -0.264 4.057 4.320 0.002 0.000 0.273 272 K C -0.072 176.584 176.600 0.094 0.000 0.944 272 K CA 0.594 56.935 56.287 0.090 0.000 0.734 272 K CB -1.477 31.054 32.500 0.051 0.000 1.437 272 K HN 0.551 nan 8.250 nan 0.000 0.454 273 R N -0.878 119.684 120.500 0.103 0.000 4.106 273 R HA 0.031 4.372 4.340 0.002 0.000 0.252 273 R C -1.240 175.091 176.300 0.051 0.000 0.977 273 R CA -0.152 55.990 56.100 0.071 0.000 1.118 273 R CB 0.801 31.145 30.300 0.073 0.000 1.237 273 R HN 0.111 nan 8.270 nan 0.000 0.587 274 S N 3.498 119.213 115.700 0.025 0.000 2.575 274 S HA 0.193 4.664 4.470 0.002 0.000 0.295 274 S C -0.005 174.585 174.600 -0.017 0.000 1.267 274 S CA 0.123 58.326 58.200 0.005 0.000 1.074 274 S CB -0.046 63.153 63.200 -0.002 0.000 0.829 274 S HN 0.356 nan 8.310 nan 0.000 0.497 275 L N 4.628 125.831 121.223 -0.032 0.000 2.346 275 L HA 0.464 4.805 4.340 0.002 0.000 0.274 275 L C 0.595 177.437 176.870 -0.048 0.000 1.007 275 L CA -0.860 53.939 54.840 -0.069 0.000 0.818 275 L CB 2.196 44.186 42.059 -0.115 0.000 1.284 275 L HN 0.779 nan 8.230 nan 0.000 0.424 276 S N -0.173 115.496 115.700 -0.052 0.000 2.608 276 S HA 0.087 4.558 4.470 0.002 0.000 0.261 276 S C 0.723 175.311 174.600 -0.019 0.000 1.314 276 S CA -0.294 57.885 58.200 -0.035 0.000 0.992 276 S CB 1.179 64.357 63.200 -0.036 0.000 0.935 276 S HN 0.769 nan 8.310 nan 0.000 0.564 277 E N 0.245 120.441 120.200 -0.007 0.000 2.358 277 E HA -0.027 4.324 4.350 0.002 0.000 0.195 277 E C 1.363 177.997 176.600 0.058 0.000 1.010 277 E CA 1.171 57.585 56.400 0.024 0.000 0.856 277 E CB -1.083 28.626 29.700 0.016 0.000 0.795 277 E HN 0.681 nan 8.360 nan 0.000 0.504 278 T N 0.690 115.262 114.554 0.030 0.000 2.652 278 T HA -0.204 4.147 4.350 0.002 0.000 0.267 278 T C 1.566 176.326 174.700 0.100 0.000 1.039 278 T CA 1.823 63.957 62.100 0.056 0.000 1.153 278 T CB -0.329 68.548 68.868 0.015 0.000 0.863 278 T HN 0.331 nan 8.240 nan 0.000 0.428 279 E N 0.208 120.421 120.200 0.022 0.000 2.158 279 E HA 0.046 4.397 4.350 0.002 0.000 0.191 279 E C 2.188 178.771 176.600 -0.028 0.000 0.982 279 E CA 0.300 56.679 56.400 -0.035 0.000 0.823 279 E CB -0.044 29.579 29.700 -0.127 0.000 0.766 279 E HN 0.317 nan 8.360 nan 0.000 0.468 280 I N 0.652 121.227 120.570 0.009 0.000 2.315 280 I HA -0.240 3.931 4.170 0.002 0.000 0.248 280 I C 2.280 178.439 176.117 0.068 0.000 1.117 280 I CA 1.274 62.590 61.300 0.026 0.000 1.404 280 I CB -0.976 37.047 38.000 0.038 0.000 1.071 280 I HN 0.181 nan 8.210 nan 0.000 0.419 281 Y N 2.409 122.703 120.300 -0.010 0.000 2.097 281 Y HA -0.272 4.279 4.550 0.002 0.000 0.282 281 Y C 2.654 178.555 175.900 0.003 0.000 1.152 281 Y CA 2.021 60.123 58.100 0.003 0.000 1.136 281 Y CB -0.493 37.971 38.460 0.008 0.000 0.975 281 Y HN 0.112 nan 8.280 nan 0.000 0.498 282 A N 0.375 123.170 122.820 -0.042 0.000 1.903 282 A HA -0.312 4.009 4.320 0.002 0.000 0.219 282 A C 2.091 179.597 177.584 -0.130 0.000 1.191 282 A CA 2.211 54.176 52.037 -0.119 0.000 0.638 282 A CB -0.830 18.160 19.000 -0.016 0.000 0.823 282 A HN 0.596 nan 8.150 nan 0.000 0.451 283 Q N -1.079 118.677 119.800 -0.074 0.000 2.124 283 Q HA -0.119 4.222 4.340 0.002 0.000 0.202 283 Q C 2.102 178.066 176.000 -0.060 0.000 0.977 283 Q CA 1.436 57.217 55.803 -0.036 0.000 0.850 283 Q CB -0.726 28.010 28.738 -0.004 0.000 0.901 283 Q HN 0.645 nan 8.270 nan 0.000 0.429 284 L N 0.504 121.666 121.223 -0.100 0.000 1.976 284 L HA -0.120 4.221 4.340 0.002 0.000 0.209 284 L C 2.205 178.969 176.870 -0.177 0.000 1.071 284 L CA 1.817 56.587 54.840 -0.116 0.000 0.746 284 L CB -0.907 41.097 42.059 -0.091 0.000 0.890 284 L HN 0.151 nan 8.230 nan 0.000 0.432 285 V N -0.428 119.282 119.914 -0.340 0.000 3.186 285 V HA -0.154 3.967 4.120 0.002 0.000 0.270 285 V C 2.192 178.199 176.094 -0.145 0.000 1.149 285 V CA 1.623 63.751 62.300 -0.287 0.000 1.160 285 V CB -1.305 30.258 31.823 -0.433 0.000 0.758 285 V HN 0.767 nan 8.190 nan 0.000 0.516 286 R N -0.422 120.011 120.500 -0.111 0.000 2.393 286 R HA 0.360 4.701 4.340 0.002 0.000 0.244 286 R C 1.512 177.797 176.300 -0.026 0.000 0.920 286 R CA -0.028 56.041 56.100 -0.051 0.000 1.076 286 R CB -0.165 30.118 30.300 -0.030 0.000 1.119 286 R HN 0.372 nan 8.270 nan 0.000 0.524 287 R N 0.730 121.209 120.500 -0.035 0.000 2.696 287 R HA 0.399 4.740 4.340 0.002 0.000 0.355 287 R C -0.994 175.297 176.300 -0.015 0.000 1.138 287 R CA 0.130 56.220 56.100 -0.016 0.000 1.059 287 R CB 1.605 31.898 30.300 -0.013 0.000 1.380 287 R HN 0.304 nan 8.270 nan 0.000 0.578 288 A N -0.006 122.806 122.820 -0.013 0.000 2.330 288 A HA 0.536 4.857 4.320 0.002 0.000 0.313 288 A C -0.555 177.055 177.584 0.043 0.000 1.124 288 A CA -0.557 51.484 52.037 0.007 0.000 0.774 288 A CB 1.118 20.107 19.000 -0.018 0.000 1.198 288 A HN 0.132 nan 8.150 nan 0.000 0.465 289 T N 4.593 119.204 114.554 0.095 0.000 2.743 289 T HA 0.486 4.837 4.350 0.002 0.000 0.292 289 T C -2.727 172.035 174.700 0.103 0.000 0.972 289 T CA -1.122 61.030 62.100 0.086 0.000 0.967 289 T CB 0.987 69.908 68.868 0.089 0.000 0.926 289 T HN 0.399 nan 8.240 nan 0.000 0.459 290 P HA 0.148 nan 4.420 nan 0.000 0.262 290 P C 0.548 177.882 177.300 0.057 0.000 1.182 290 P CA 0.001 63.147 63.100 0.077 0.000 0.761 290 P CB 0.368 32.094 31.700 0.044 0.000 0.795 291 I N 1.816 122.441 120.570 0.091 0.000 2.439 291 I HA -0.008 4.163 4.170 0.002 0.000 0.251 291 I C 1.615 177.623 176.117 -0.182 0.000 1.139 291 I CA 1.349 62.649 61.300 -0.001 0.000 1.438 291 I CB -0.485 37.602 38.000 0.144 0.000 1.085 291 I HN 0.640 nan 8.210 nan 0.000 0.427 292 G N -0.288 108.420 108.800 -0.154 0.000 2.151 292 G HA2 -0.184 3.777 3.960 0.002 0.000 0.140 292 G HA3 -0.184 3.777 3.960 0.002 0.000 0.140 292 G C 0.197 174.914 174.900 -0.306 0.000 1.020 292 G CA -0.553 44.412 45.100 -0.225 0.000 0.688 292 G HN 0.144 nan 8.290 nan 0.000 0.500 293 F N 1.617 121.575 119.950 0.012 0.000 2.318 293 F HA 0.598 5.126 4.527 0.002 0.000 0.179 293 F C 1.815 177.623 175.800 0.013 0.000 0.680 293 F CA 0.852 58.858 58.000 0.011 0.000 1.053 293 F CB -0.779 38.229 39.000 0.014 0.000 2.274 293 F HN 0.185 nan 8.300 nan 0.000 0.708 294 T N -2.014 112.701 114.554 0.267 0.000 2.949 294 T HA 0.672 5.023 4.350 0.002 0.000 0.287 294 T C 0.568 175.340 174.700 0.120 0.000 1.034 294 T CA -0.366 61.817 62.100 0.138 0.000 1.018 294 T CB 1.514 70.440 68.868 0.096 0.000 1.135 294 T HN 0.500 nan 8.240 nan 0.000 0.532 295 A N 0.779 123.649 122.820 0.083 0.000 1.873 295 A HA -0.088 4.233 4.320 0.002 0.000 0.215 295 A C 2.404 180.024 177.584 0.060 0.000 1.186 295 A CA 1.749 53.830 52.037 0.073 0.000 0.616 295 A CB -1.247 17.789 19.000 0.060 0.000 0.823 295 A HN 1.019 nan 8.150 nan 0.000 0.442 296 Q N -0.152 119.676 119.800 0.047 0.000 2.197 296 Q HA -0.074 4.267 4.340 0.002 0.000 0.207 296 Q C 1.965 177.974 176.000 0.015 0.000 0.984 296 Q CA 1.982 57.803 55.803 0.029 0.000 0.869 296 Q CB -0.685 28.067 28.738 0.022 0.000 0.906 296 Q HN 0.509 nan 8.270 nan 0.000 0.426 297 A N 2.441 125.272 122.820 0.018 0.000 1.825 297 A HA -0.229 4.092 4.320 0.002 0.000 0.214 297 A C 1.957 179.516 177.584 -0.042 0.000 1.206 297 A CA 1.531 53.549 52.037 -0.031 0.000 0.609 297 A CB -0.624 18.352 19.000 -0.039 0.000 0.851 297 A HN 0.660 nan 8.150 nan 0.000 0.445 298 E N -0.449 119.760 120.200 0.015 0.000 2.419 298 E HA 0.385 4.736 4.350 0.002 0.000 0.190 298 E C 1.061 177.702 176.600 0.068 0.000 1.040 298 E CA 0.464 56.893 56.400 0.049 0.000 0.900 298 E CB -0.537 29.264 29.700 0.168 0.000 1.054 298 E HN 0.734 nan 8.360 nan 0.000 0.462 299 G N 2.793 111.627 108.800 0.056 0.000 2.685 299 G HA2 -0.439 3.522 3.960 0.002 0.000 0.329 299 G HA3 -0.439 3.522 3.960 0.002 0.000 0.329 299 G C 0.804 175.744 174.900 0.068 0.000 1.271 299 G CA 0.565 45.702 45.100 0.061 0.000 1.003 299 G HN 0.406 nan 8.290 nan 0.000 0.549 300 N N 2.987 121.720 118.700 0.055 0.000 2.373 300 N HA 0.351 5.092 4.740 0.002 0.000 0.181 300 N C 1.162 176.703 175.510 0.052 0.000 1.082 300 N CA 1.999 55.073 53.050 0.040 0.000 0.885 300 N CB 0.649 39.136 38.487 0.001 0.000 0.977 300 N HN 1.601 nan 8.380 nan 0.000 0.462 301 G N 0.345 109.190 108.800 0.076 0.000 2.270 301 G HA2 -0.098 3.863 3.960 0.002 0.000 0.268 301 G HA3 -0.098 3.863 3.960 0.002 0.000 0.268 301 G C -1.587 173.400 174.900 0.144 0.000 1.312 301 G CA -0.892 44.285 45.100 0.129 0.000 1.050 301 G HN 0.072 nan 8.290 nan 0.000 0.474 302 F N 1.239 121.212 119.950 0.037 0.000 2.411 302 F HA 0.665 5.193 4.527 0.002 0.000 0.355 302 F C 0.747 176.553 175.800 0.009 0.000 1.117 302 F CA -0.972 57.042 58.000 0.024 0.000 1.139 302 F CB 1.173 40.191 39.000 0.031 0.000 1.120 302 F HN 0.541 nan 8.300 nan 0.000 0.493 303 L N 6.392 127.332 121.223 -0.471 0.000 2.706 303 L HA 0.066 4.407 4.340 0.002 0.000 0.282 303 L C -0.019 176.771 176.870 -0.134 0.000 1.219 303 L CA 0.804 55.458 54.840 -0.310 0.000 0.935 303 L CB -0.457 41.373 42.059 -0.381 0.000 1.204 303 L HN 0.753 nan 8.230 nan 0.000 0.491 304 T N 2.953 117.514 114.554 0.012 0.000 3.077 304 T HA 0.321 4.672 4.350 0.002 0.000 0.359 304 T C 1.251 175.964 174.700 0.022 0.000 1.108 304 T CA -0.677 61.467 62.100 0.074 0.000 1.170 304 T CB 0.051 68.990 68.868 0.117 0.000 1.045 304 T HN 0.526 nan 8.240 nan 0.000 0.505 305 L N 1.078 122.304 121.223 0.005 0.000 2.189 305 L HA -0.093 4.248 4.340 0.002 0.000 0.214 305 L C 2.119 178.989 176.870 -0.000 0.000 1.097 305 L CA 1.482 56.321 54.840 -0.001 0.000 0.764 305 L CB -0.185 41.869 42.059 -0.008 0.000 0.900 305 L HN 0.616 nan 8.230 nan 0.000 0.436 306 D N -0.763 119.634 120.400 -0.005 0.000 2.339 306 D HA -0.057 4.584 4.640 0.002 0.000 0.217 306 D C 2.095 178.391 176.300 -0.006 0.000 1.050 306 D CA 0.088 54.082 54.000 -0.010 0.000 0.856 306 D CB 0.241 41.028 40.800 -0.021 0.000 0.922 306 D HN 0.139 nan 8.370 nan 0.000 0.518 307 L N -0.064 121.160 121.223 0.001 0.000 2.079 307 L HA -0.139 4.202 4.340 0.002 0.000 0.210 307 L C 1.774 178.639 176.870 -0.008 0.000 1.081 307 L CA 0.997 55.836 54.840 -0.002 0.000 0.752 307 L CB -0.138 41.924 42.059 0.005 0.000 0.896 307 L HN 0.044 nan 8.230 nan 0.000 0.433 308 V N -0.407 119.507 119.914 0.000 0.000 2.515 308 V HA -0.253 3.868 4.120 0.002 0.000 0.250 308 V C 2.449 178.538 176.094 -0.009 0.000 1.058 308 V CA 1.686 63.987 62.300 0.002 0.000 1.064 308 V CB -0.379 31.457 31.823 0.022 0.000 0.675 308 V HN 0.475 nan 8.190 nan 0.000 0.461 309 E N -0.123 120.071 120.200 -0.010 0.000 2.112 309 E HA -0.143 4.208 4.350 0.002 0.000 0.190 309 E C 2.491 179.073 176.600 -0.030 0.000 0.979 309 E CA 0.542 56.932 56.400 -0.017 0.000 0.814 309 E CB 0.064 29.757 29.700 -0.012 0.000 0.762 309 E HN 0.460 nan 8.360 nan 0.000 0.460 310 R N 0.536 121.017 120.500 -0.031 0.000 2.073 310 R HA -0.135 4.206 4.340 0.002 0.000 0.234 310 R C 2.589 178.853 176.300 -0.061 0.000 1.134 310 R CA 1.727 57.803 56.100 -0.040 0.000 0.952 310 R CB -0.338 29.941 30.300 -0.034 0.000 0.850 310 R HN 0.308 nan 8.270 nan 0.000 0.433 311 I N -2.449 118.082 120.570 -0.066 0.000 3.578 311 I HA 0.036 4.207 4.170 0.002 0.000 0.295 311 I C 1.570 177.601 176.117 -0.143 0.000 1.280 311 I CA 0.662 61.899 61.300 -0.105 0.000 1.347 311 I CB -0.079 37.870 38.000 -0.086 0.000 1.051 311 I HN -0.111 nan 8.210 nan 0.000 0.460 312 T N 1.867 116.364 114.554 -0.095 0.000 2.680 312 T HA -0.207 4.144 4.350 0.002 0.000 0.268 312 T C 1.669 176.287 174.700 -0.137 0.000 1.033 312 T CA 2.307 64.357 62.100 -0.083 0.000 1.152 312 T CB -0.605 68.240 68.868 -0.039 0.000 0.859 312 T HN 0.730 nan 8.240 nan 0.000 0.452 313 G N 0.859 109.564 108.800 -0.159 0.000 2.777 313 G HA2 0.042 4.003 3.960 0.002 0.000 0.211 313 G HA3 0.042 4.003 3.960 0.002 0.000 0.211 313 G C 0.371 175.025 174.900 -0.410 0.000 1.149 313 G CA -0.214 44.780 45.100 -0.176 0.000 0.785 313 G HN 0.450 nan 8.290 nan 0.000 0.536 314 Q N 0.494 119.935 119.800 -0.599 0.000 2.274 314 Q HA 0.579 4.920 4.340 0.002 0.000 0.256 314 Q C -1.288 174.143 176.000 -0.948 0.000 0.927 314 Q CA -0.113 55.351 55.803 -0.565 0.000 0.939 314 Q CB 1.327 29.881 28.738 -0.306 0.000 1.201 314 Q HN 0.258 nan 8.270 nan 0.000 0.426 315 F N -0.898 119.052 119.950 -0.001 0.000 2.824 315 F HA 0.454 4.982 4.527 0.002 0.000 0.330 315 F C 0.714 176.514 175.800 -0.000 0.000 1.175 315 F CA -0.967 57.033 58.000 0.000 0.000 0.974 315 F CB 1.068 40.068 39.000 0.001 0.000 1.430 315 F HN 0.239 nan 8.300 nan 0.000 0.507 316 T N -0.443 114.246 114.554 0.224 0.000 2.865 316 T HA 0.681 5.032 4.350 0.002 0.000 0.302 316 T C -0.026 174.735 174.700 0.102 0.000 1.078 316 T CA 0.213 62.383 62.100 0.116 0.000 0.942 316 T CB 0.877 69.794 68.868 0.082 0.000 1.387 316 T HN 0.746 nan 8.240 nan 0.000 0.557 317 E N 0.000 120.235 120.200 0.059 0.000 2.725 317 E HA 0.000 4.351 4.350 0.002 0.000 0.291 317 E CA 0.000 56.424 56.400 0.040 0.000 0.976 317 E CB 0.000 29.721 29.700 0.035 0.000 0.812 317 E HN 0.000 nan 8.360 nan 0.000 0.440