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 2o1e_1_B DATA FIRST_RESID 16 DATA SEQUENCE KLHVVTTFYP XYEFTKQIVK DKGDVDLLIP SSVEPHDWEP TPKDIANIQD DATA SEQUENCE ADLFVYNSEY XETWVPSAEK SXGQGHAVFV NASKGIDLXE GXXXXXXXXX DATA SEQUENCE XXXXXXXXAX DPHVWLSPVL AQKEVKNITA QIVKQDPDNK EYYEKNSKEY DATA SEQUENCE IAKLQDLDKL YRTTAKKAEK KEFITQHTAF GYLAKEYGLK QVPIAGLSPD DATA SEQUENCE QEPSAASLAK LKTYAKEHNV KVIYFEEIAS SKVADTLASE IGAKTEVLNT DATA SEQUENCE LEGLSKEEQD KGLGYIDIXK QNLDALKDSL L 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.656 176.600 0.093 0.000 0.988 16 K CA 0.000 56.326 56.287 0.065 0.000 0.838 16 K CB 0.000 32.535 32.500 0.058 0.000 1.064 17 L N 3.922 125.214 121.223 0.114 0.000 2.584 17 L HA 0.248 4.587 4.340 -0.002 0.000 0.272 17 L C -0.683 176.277 176.870 0.149 0.000 1.195 17 L CA 0.464 55.374 54.840 0.116 0.000 0.920 17 L CB 0.065 42.180 42.059 0.093 0.000 1.173 17 L HN 0.403 nan 8.230 nan 0.000 0.489 18 H N 4.733 123.821 119.070 0.030 0.000 2.519 18 H HA 0.630 5.184 4.556 -0.003 0.000 0.316 18 H C -1.339 174.002 175.328 0.022 0.000 1.065 18 H CA -0.819 55.247 56.048 0.031 0.000 1.264 18 H CB 0.984 30.771 29.762 0.042 0.000 1.413 18 H HN 0.421 nan 8.280 nan 0.000 0.465 19 V N 6.157 126.089 119.914 0.029 0.000 2.638 19 V HA 0.343 4.462 4.120 -0.002 0.000 0.306 19 V C -0.503 175.542 176.094 -0.081 0.000 1.052 19 V CA -0.917 61.313 62.300 -0.117 0.000 0.885 19 V CB 1.890 33.661 31.823 -0.088 0.000 0.999 19 V HN 0.562 nan 8.190 nan 0.000 0.424 20 V N 3.746 123.597 119.914 -0.104 0.000 2.459 20 V HA 0.737 4.855 4.120 -0.002 0.000 0.295 20 V C 0.348 176.458 176.094 0.028 0.000 1.029 20 V CA -0.225 62.100 62.300 0.041 0.000 0.874 20 V CB 2.113 33.999 31.823 0.104 0.000 0.985 20 V HN 1.085 nan 8.190 nan 0.000 0.438 21 T N -0.264 114.305 114.554 0.026 0.000 2.930 21 T HA 0.498 4.846 4.350 -0.002 0.000 0.290 21 T C 0.885 175.582 174.700 -0.004 0.000 1.052 21 T CA 0.137 62.178 62.100 -0.098 0.000 1.017 21 T CB 1.843 70.648 68.868 -0.105 0.000 1.137 21 T HN 0.723 nan 8.240 nan 0.000 0.511 22 T N 0.296 114.828 114.554 -0.036 0.000 2.688 22 T HA 0.218 4.567 4.350 -0.002 0.000 0.237 22 T C 0.872 175.610 174.700 0.063 0.000 1.120 22 T CA 0.275 62.444 62.100 0.115 0.000 1.469 22 T CB -0.945 68.070 68.868 0.244 0.000 1.032 22 T HN 0.795 nan 8.240 nan 0.000 0.405 23 F N -1.142 118.657 119.950 -0.253 0.000 2.509 23 F HA 0.605 5.130 4.527 -0.003 0.000 0.334 23 F C 1.690 177.334 175.800 -0.259 0.000 1.060 23 F CA -1.945 55.898 58.000 -0.261 0.000 0.997 23 F CB 0.551 39.387 39.000 -0.273 0.000 1.271 23 F HN 0.258 nan 8.300 nan 0.000 0.488 24 Y N 1.943 122.069 120.300 -0.289 0.000 2.003 24 Y HA -0.192 4.357 4.550 -0.001 0.000 0.261 24 Y C -1.201 174.372 175.900 -0.544 0.000 1.211 24 Y CA 1.796 59.699 58.100 -0.327 0.000 1.098 24 Y CB -1.468 36.876 38.460 -0.192 0.000 0.925 24 Y HN 0.392 nan 8.280 nan 0.000 0.498 28 E N 0.907 120.619 120.200 -0.814 0.000 2.051 28 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 28 E C 1.809 178.107 176.600 -0.503 0.000 0.991 28 E CA 1.944 57.928 56.400 -0.694 0.000 0.799 28 E CB -0.397 28.923 29.700 -0.632 0.000 0.748 28 E HN 0.583 nan 8.360 nan 0.000 0.449 29 F N 0.822 120.466 119.950 -0.510 0.000 2.065 29 F HA -0.277 4.249 4.527 -0.002 0.000 0.298 29 F C 2.730 178.271 175.800 -0.431 0.000 1.112 29 F CA 1.211 58.957 58.000 -0.424 0.000 1.212 29 F CB -0.626 38.179 39.000 -0.325 0.000 0.975 29 F HN 0.140 nan 8.300 nan 0.000 0.476 30 T N -0.205 114.206 114.554 -0.238 0.000 2.580 30 T HA -0.286 4.062 4.350 -0.002 0.000 0.265 30 T C 1.761 176.260 174.700 -0.334 0.000 1.063 30 T CA 1.799 63.729 62.100 -0.284 0.000 1.170 30 T CB -0.435 68.250 68.868 -0.305 0.000 0.863 30 T HN -0.015 nan 8.240 nan 0.000 0.418 31 K N 1.021 121.139 120.400 -0.470 0.000 2.113 31 K HA -0.145 4.173 4.320 -0.002 0.000 0.208 31 K C 2.387 178.792 176.600 -0.324 0.000 1.047 31 K CA 1.384 57.417 56.287 -0.424 0.000 0.928 31 K CB -0.485 31.626 32.500 -0.648 0.000 0.716 31 K HN 0.174 nan 8.250 nan 0.000 0.446 32 Q N 0.394 119.961 119.800 -0.390 0.000 2.181 32 Q HA -0.092 4.247 4.340 -0.002 0.000 0.205 32 Q C 1.842 177.649 176.000 -0.321 0.000 0.980 32 Q CA 1.965 57.514 55.803 -0.423 0.000 0.862 32 Q CB -0.172 28.091 28.738 -0.791 0.000 0.905 32 Q HN 0.683 nan 8.270 nan 0.000 0.429 33 I N -4.783 115.625 120.570 -0.271 0.000 3.081 33 I HA 0.044 4.212 4.170 -0.002 0.000 0.274 33 I C 1.545 177.564 176.117 -0.163 0.000 1.178 33 I CA 0.362 61.542 61.300 -0.200 0.000 1.460 33 I CB -0.039 37.861 38.000 -0.167 0.000 1.137 33 I HN -0.099 nan 8.210 nan 0.000 0.443 34 V N 1.110 120.923 119.914 -0.168 0.000 2.446 34 V HA -0.051 4.067 4.120 -0.002 0.000 0.244 34 V C 1.577 177.729 176.094 0.095 0.000 1.039 34 V CA 1.285 63.553 62.300 -0.053 0.000 1.045 34 V CB -0.631 31.110 31.823 -0.136 0.000 0.681 34 V HN 0.500 nan 8.190 nan 0.000 0.459 35 K N -0.249 120.143 120.400 -0.014 0.000 1.779 35 K HA -0.362 3.957 4.320 -0.002 0.000 0.128 35 K C 0.904 177.585 176.600 0.134 0.000 1.288 35 K CA 2.139 58.454 56.287 0.048 0.000 0.398 35 K CB -1.398 31.146 32.500 0.073 0.000 0.609 35 K HN 0.467 nan 8.250 nan 0.000 0.874 36 D N 0.630 121.160 120.400 0.216 0.000 2.347 36 D HA -0.012 4.626 4.640 -0.002 0.000 0.215 36 D C 1.206 177.601 176.300 0.158 0.000 0.976 36 D CA 0.733 54.826 54.000 0.155 0.000 0.884 36 D CB 0.057 40.925 40.800 0.114 0.000 0.915 36 D HN 0.174 nan 8.370 nan 0.000 0.526 37 K N 0.157 120.733 120.400 0.295 0.000 2.525 37 K HA 0.245 4.564 4.320 -0.002 0.000 0.192 37 K C 0.228 176.969 176.600 0.235 0.000 1.029 37 K CA -0.100 56.346 56.287 0.266 0.000 1.029 37 K CB 0.469 33.264 32.500 0.492 0.000 0.814 37 K HN 0.157 nan 8.250 nan 0.000 0.503 38 G N -0.762 108.139 108.800 0.167 0.000 2.703 38 G HA2 0.204 4.163 3.960 -0.002 0.000 0.294 38 G HA3 0.204 4.163 3.960 -0.002 0.000 0.294 38 G C -1.842 173.110 174.900 0.086 0.000 1.451 38 G CA -0.823 44.345 45.100 0.113 0.000 0.869 38 G HN -0.053 nan 8.290 nan 0.000 0.516 39 D N 0.809 121.267 120.400 0.097 0.000 2.313 39 D HA 0.418 5.056 4.640 -0.002 0.000 0.239 39 D C -0.202 176.205 176.300 0.178 0.000 1.142 39 D CA 0.126 54.184 54.000 0.097 0.000 0.847 39 D CB 2.278 43.088 40.800 0.015 0.000 1.082 39 D HN 0.112 nan 8.370 nan 0.000 0.480 40 V N 2.631 122.639 119.914 0.155 0.000 2.604 40 V HA 0.356 4.475 4.120 -0.002 0.000 0.305 40 V C -0.314 175.976 176.094 0.327 0.000 1.043 40 V CA -0.843 61.567 62.300 0.185 0.000 0.888 40 V CB 2.149 33.977 31.823 0.008 0.000 0.995 40 V HN 0.524 nan 8.190 nan 0.000 0.429 41 D N 2.980 123.558 120.400 0.297 0.000 2.566 41 D HA 0.687 5.325 4.640 -0.002 0.000 0.254 41 D C -0.735 175.650 176.300 0.141 0.000 1.090 41 D CA -0.832 53.290 54.000 0.202 0.000 1.034 41 D CB 1.909 42.792 40.800 0.140 0.000 1.434 41 D HN 0.591 nan 8.370 nan 0.000 0.509 42 L N -1.350 119.841 121.223 -0.053 0.000 2.356 42 L HA 0.508 4.847 4.340 -0.002 0.000 0.277 42 L C -0.022 176.789 176.870 -0.097 0.000 0.996 42 L CA -1.076 53.717 54.840 -0.079 0.000 0.822 42 L CB 1.801 43.736 42.059 -0.206 0.000 1.256 42 L HN 0.420 nan 8.230 nan 0.000 0.413 43 L N 2.911 124.075 121.223 -0.098 0.000 2.027 43 L HA 0.054 4.393 4.340 -0.002 0.000 0.206 43 L C 0.824 177.436 176.870 -0.430 0.000 1.074 43 L CA 1.359 56.091 54.840 -0.181 0.000 0.745 43 L CB -0.045 41.908 42.059 -0.176 0.000 0.898 43 L HN 0.620 nan 8.230 nan 0.000 0.433 44 I N 2.041 122.241 120.570 -0.617 0.000 2.291 44 I HA 0.149 4.317 4.170 -0.002 0.000 0.292 44 I C -2.005 173.943 176.117 -0.282 0.000 1.064 44 I CA -1.969 58.901 61.300 -0.718 0.000 1.269 44 I CB 0.609 38.152 38.000 -0.761 0.000 1.418 44 I HN -0.111 nan 8.210 nan 0.000 0.485 45 P HA -0.063 nan 4.420 nan 0.000 0.264 45 P C 0.085 177.349 177.300 -0.060 0.000 1.193 45 P CA -0.071 62.976 63.100 -0.089 0.000 0.763 45 P CB 0.910 32.590 31.700 -0.034 0.000 0.810 46 S N 2.622 118.284 115.700 -0.063 0.000 3.570 46 S HA 0.146 4.615 4.470 -0.002 0.000 0.259 46 S C 0.761 175.345 174.600 -0.026 0.000 1.150 46 S CA 0.579 58.756 58.200 -0.039 0.000 1.139 46 S CB -1.769 61.366 63.200 -0.108 0.000 1.624 46 S HN 0.602 nan 8.310 nan 0.000 0.525 47 S N 0.746 116.452 115.700 0.011 0.000 4.183 47 S HA 0.063 4.531 4.470 -0.002 0.000 0.088 47 S C -0.525 174.109 174.600 0.056 0.000 0.846 47 S CA -0.070 58.147 58.200 0.028 0.000 1.052 47 S CB -1.214 61.993 63.200 0.011 0.000 0.789 47 S HN 1.037 nan 8.310 nan 0.000 0.745 48 V N -0.879 119.076 119.914 0.068 0.000 2.733 48 V HA 0.859 4.978 4.120 -0.002 0.000 0.306 48 V C -0.366 175.802 176.094 0.123 0.000 1.084 48 V CA -0.763 61.600 62.300 0.106 0.000 0.905 48 V CB 1.482 33.388 31.823 0.139 0.000 1.010 48 V HN 0.410 nan 8.190 nan 0.000 0.424 49 E N 7.550 127.841 120.200 0.151 0.000 2.752 49 E HA 0.077 4.426 4.350 -0.002 0.000 0.241 49 E C -1.494 175.205 176.600 0.166 0.000 1.016 49 E CA -0.329 56.174 56.400 0.170 0.000 0.952 49 E CB 1.011 30.825 29.700 0.190 0.000 0.921 49 E HN 0.615 nan 8.360 nan 0.000 0.515 50 P HA -0.160 nan 4.420 nan 0.000 0.218 50 P C 0.757 178.054 177.300 -0.005 0.000 1.152 50 P CA 1.050 64.102 63.100 -0.081 0.000 0.826 50 P CB 0.078 31.503 31.700 -0.458 0.000 0.790 51 H N 0.794 119.883 119.070 0.031 0.000 2.357 51 H HA -0.128 4.427 4.556 -0.003 0.000 0.296 51 H C 1.227 176.645 175.328 0.150 0.000 1.108 51 H CA 1.884 57.977 56.048 0.075 0.000 1.273 51 H CB -0.436 29.389 29.762 0.106 0.000 1.367 51 H HN 0.226 nan 8.280 nan 0.000 0.498 52 D N -1.278 119.298 120.400 0.294 0.000 2.366 52 D HA -0.052 4.586 4.640 -0.002 0.000 0.205 52 D C 0.576 177.003 176.300 0.212 0.000 1.022 52 D CA -0.293 53.840 54.000 0.221 0.000 0.868 52 D CB -0.339 40.556 40.800 0.158 0.000 0.953 52 D HN 0.226 nan 8.370 nan 0.000 0.514 53 W N 2.622 123.955 121.300 0.055 0.000 2.480 53 W HA -0.005 4.654 4.660 -0.003 0.000 0.337 53 W C 0.363 176.817 176.519 -0.107 0.000 1.201 53 W CA 0.695 58.029 57.345 -0.018 0.000 1.309 53 W CB 0.458 29.910 29.460 -0.014 0.000 1.168 53 W HN -0.286 nan 8.180 nan 0.000 0.566 54 E N 7.560 127.172 120.200 -0.980 0.000 2.248 54 E HA 0.476 4.824 4.350 -0.002 0.000 0.267 54 E C -2.350 173.124 176.600 -1.876 0.000 0.877 54 E CA -2.560 53.209 56.400 -1.052 0.000 0.759 54 E CB 1.624 30.998 29.700 -0.544 0.000 1.182 54 E HN 0.087 nan 8.360 nan 0.000 0.418 55 P HA 0.134 nan 4.420 nan 0.000 0.274 55 P C -0.545 176.336 177.300 -0.698 0.000 1.237 55 P CA -0.353 61.946 63.100 -1.335 0.000 0.793 55 P CB 0.980 32.055 31.700 -1.042 0.000 0.977 56 T N -2.747 111.543 114.554 -0.439 0.000 2.949 56 T HA 0.416 4.765 4.350 -0.002 0.000 0.287 56 T C -1.663 172.936 174.700 -0.168 0.000 1.034 56 T CA -2.119 59.823 62.100 -0.264 0.000 1.018 56 T CB 1.097 69.853 68.868 -0.187 0.000 1.135 56 T HN 0.195 nan 8.240 nan 0.000 0.532 57 P HA -0.150 nan 4.420 nan 0.000 0.216 57 P C 1.281 178.544 177.300 -0.062 0.000 1.150 57 P CA 1.213 64.263 63.100 -0.084 0.000 0.837 57 P CB 0.161 31.820 31.700 -0.068 0.000 0.786 58 K N 0.843 121.211 120.400 -0.053 0.000 2.026 58 K HA -0.147 4.171 4.320 -0.002 0.000 0.208 58 K C 1.798 178.392 176.600 -0.010 0.000 1.048 58 K CA 1.818 58.090 56.287 -0.025 0.000 0.929 58 K CB -1.136 31.355 32.500 -0.015 0.000 0.713 58 K HN -0.037 nan 8.250 nan 0.000 0.439 59 D N 0.463 120.856 120.400 -0.011 0.000 2.117 59 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 59 D C 1.920 178.215 176.300 -0.009 0.000 0.987 59 D CA 1.139 55.157 54.000 0.029 0.000 0.829 59 D CB -0.092 40.758 40.800 0.084 0.000 0.961 59 D HN 0.175 nan 8.370 nan 0.000 0.460 60 I N 1.562 122.101 120.570 -0.052 0.000 2.264 60 I HA -0.226 3.943 4.170 -0.002 0.000 0.248 60 I C 2.551 178.642 176.117 -0.044 0.000 1.111 60 I CA 0.666 61.937 61.300 -0.048 0.000 1.382 60 I CB -1.345 36.623 38.000 -0.052 0.000 1.060 60 I HN -0.122 nan 8.210 nan 0.000 0.418 61 A N 1.049 123.845 122.820 -0.039 0.000 1.858 61 A HA -0.261 4.058 4.320 -0.002 0.000 0.216 61 A C 2.179 179.753 177.584 -0.017 0.000 1.190 61 A CA 2.145 54.158 52.037 -0.040 0.000 0.617 61 A CB -0.994 17.989 19.000 -0.028 0.000 0.827 61 A HN 0.451 nan 8.150 nan 0.000 0.443 62 N N 0.082 118.791 118.700 0.015 0.000 2.289 62 N HA -0.101 4.637 4.740 -0.002 0.000 0.184 62 N C 1.416 176.947 175.510 0.035 0.000 1.016 62 N CA 1.530 54.616 53.050 0.061 0.000 0.872 62 N CB -0.406 38.137 38.487 0.093 0.000 0.973 62 N HN 0.573 nan 8.380 nan 0.000 0.433 63 I N 0.521 121.079 120.570 -0.020 0.000 2.113 63 I HA -0.308 3.860 4.170 -0.002 0.000 0.238 63 I C 2.265 178.357 176.117 -0.042 0.000 1.070 63 I CA 1.401 62.647 61.300 -0.091 0.000 1.332 63 I CB -0.520 37.314 38.000 -0.276 0.000 1.044 63 I HN 0.384 nan 8.210 nan 0.000 0.402 64 Q N 0.275 120.057 119.800 -0.029 0.000 2.437 64 Q HA -0.207 4.131 4.340 -0.002 0.000 0.210 64 Q C 1.255 177.257 176.000 0.004 0.000 0.972 64 Q CA 1.585 57.381 55.803 -0.012 0.000 0.903 64 Q CB -0.333 28.261 28.738 -0.242 0.000 0.967 64 Q HN 0.411 nan 8.270 nan 0.000 0.486 65 D N 0.925 121.331 120.400 0.010 0.000 2.194 65 D HA 0.096 4.735 4.640 -0.002 0.000 0.204 65 D C 0.325 176.693 176.300 0.113 0.000 0.964 65 D CA 0.817 54.859 54.000 0.070 0.000 0.846 65 D CB 0.107 40.965 40.800 0.097 0.000 0.962 65 D HN 0.468 nan 8.370 nan 0.000 0.490 66 A N -0.025 122.781 122.820 -0.023 0.000 2.272 66 A HA 0.181 4.500 4.320 -0.002 0.000 0.275 66 A C 0.979 178.516 177.584 -0.078 0.000 1.096 66 A CA -0.288 51.579 52.037 -0.283 0.000 0.822 66 A CB 0.379 18.939 19.000 -0.733 0.000 1.088 66 A HN 0.055 nan 8.150 nan 0.000 0.495 67 D N -1.039 119.315 120.400 -0.076 0.000 2.162 67 D HA 0.112 4.751 4.640 -0.002 0.000 0.203 67 D C -0.237 176.070 176.300 0.012 0.000 0.967 67 D CA 1.455 55.464 54.000 0.015 0.000 0.840 67 D CB -0.054 40.769 40.800 0.037 0.000 0.972 67 D HN 0.308 nan 8.370 nan 0.000 0.482 68 L N -1.024 120.176 121.223 -0.038 0.000 2.434 68 L HA 0.386 4.725 4.340 -0.002 0.000 0.260 68 L C -0.886 175.973 176.870 -0.019 0.000 0.983 68 L CA -0.873 53.962 54.840 -0.010 0.000 0.820 68 L CB 2.234 44.267 42.059 -0.043 0.000 1.361 68 L HN -0.216 nan 8.230 nan 0.000 0.410 69 F N 2.042 121.870 119.950 -0.203 0.000 2.467 69 F HA 0.835 5.360 4.527 -0.003 0.000 0.336 69 F C -0.994 174.686 175.800 -0.200 0.000 1.123 69 F CA -0.783 57.034 58.000 -0.305 0.000 0.964 69 F CB 1.430 40.010 39.000 -0.701 0.000 1.136 69 F HN 0.162 nan 8.300 nan 0.000 0.447 70 V N 7.437 126.869 119.914 -0.802 0.000 2.495 70 V HA 0.438 4.557 4.120 -0.002 0.000 0.298 70 V C -0.901 174.732 176.094 -0.768 0.000 1.031 70 V CA -0.677 61.243 62.300 -0.634 0.000 0.871 70 V CB 1.184 32.774 31.823 -0.389 0.000 0.988 70 V HN 0.771 nan 8.190 nan 0.000 0.432 71 Y N 1.990 121.884 120.300 -0.676 0.000 2.669 71 Y HA 0.634 5.183 4.550 -0.003 0.000 0.335 71 Y C 0.664 176.437 175.900 -0.211 0.000 1.116 71 Y CA -1.072 56.749 58.100 -0.465 0.000 1.081 71 Y CB 1.432 39.609 38.460 -0.472 0.000 1.297 71 Y HN 0.364 nan 8.280 nan 0.000 0.484 72 N N 0.350 119.051 118.700 0.001 0.000 2.258 72 N HA 0.125 4.864 4.740 -0.002 0.000 0.183 72 N C -0.499 175.002 175.510 -0.014 0.000 1.029 72 N CA 1.248 54.292 53.050 -0.010 0.000 0.857 72 N CB 0.457 39.077 38.487 0.221 0.000 1.008 72 N HN 0.693 nan 8.380 nan 0.000 0.433 73 S N -1.635 114.160 115.700 0.159 0.000 2.543 73 S HA 0.142 4.611 4.470 -0.002 0.000 0.274 73 S C -0.147 174.584 174.600 0.218 0.000 1.149 73 S CA -0.546 57.773 58.200 0.199 0.000 0.866 73 S CB 0.718 64.063 63.200 0.242 0.000 1.111 73 S HN 0.355 nan 8.310 nan 0.000 0.457 74 E N 1.464 121.734 120.200 0.117 0.000 2.333 74 E HA -0.061 4.288 4.350 -0.002 0.000 0.198 74 E C -0.172 176.256 176.600 -0.288 0.000 1.007 74 E CA 0.882 57.192 56.400 -0.151 0.000 0.845 74 E CB -0.321 29.212 29.700 -0.279 0.000 0.766 74 E HN 0.630 nan 8.360 nan 0.000 0.507 78 T N -1.653 112.855 114.554 -0.076 0.000 3.118 78 T HA -0.147 4.201 4.350 -0.002 0.000 0.269 78 T C 1.050 175.725 174.700 -0.041 0.000 1.166 78 T CA 0.937 63.000 62.100 -0.062 0.000 1.073 78 T CB -0.371 68.528 68.868 0.052 0.000 0.884 78 T HN 0.664 nan 8.240 nan 0.000 0.550 79 W N -0.035 121.284 121.300 0.031 0.000 3.211 79 W HA 0.374 5.032 4.660 -0.003 0.000 0.292 79 W C 0.967 177.490 176.519 0.007 0.000 1.268 79 W CA -0.444 56.911 57.345 0.017 0.000 1.702 79 W CB -0.752 28.730 29.460 0.037 0.000 1.092 79 W HN 0.073 nan 8.180 nan 0.000 0.643 80 V N 4.071 123.552 119.914 -0.723 0.000 2.237 80 V HA -0.250 3.868 4.120 -0.002 0.000 0.245 80 V C 0.455 176.405 176.094 -0.240 0.000 1.046 80 V CA 2.837 64.765 62.300 -0.620 0.000 1.007 80 V CB -2.056 29.173 31.823 -0.990 0.000 0.638 80 V HN -0.116 nan 8.190 nan 0.000 0.445 81 P HA -0.228 nan 4.420 nan 0.000 0.217 81 P C 1.974 179.201 177.300 -0.122 0.000 1.151 81 P CA 2.361 65.359 63.100 -0.170 0.000 0.849 81 P CB -0.108 31.506 31.700 -0.142 0.000 0.787 82 S N -0.638 115.028 115.700 -0.057 0.000 2.402 82 S HA -0.036 4.432 4.470 -0.002 0.000 0.229 82 S C 2.098 176.698 174.600 -0.001 0.000 1.021 82 S CA 1.113 59.305 58.200 -0.013 0.000 0.974 82 S CB -0.869 62.355 63.200 0.039 0.000 0.800 82 S HN 0.157 nan 8.310 nan 0.000 0.484 83 A N 0.982 123.835 122.820 0.055 0.000 1.898 83 A HA -0.033 4.285 4.320 -0.002 0.000 0.216 83 A C 2.042 179.588 177.584 -0.062 0.000 1.181 83 A CA 1.632 53.733 52.037 0.105 0.000 0.620 83 A CB -0.852 18.343 19.000 0.325 0.000 0.819 83 A HN 0.715 nan 8.150 nan 0.000 0.442 84 E N 0.026 120.022 120.200 -0.341 0.000 2.051 84 E HA -0.241 4.108 4.350 -0.002 0.000 0.192 84 E C 2.127 178.501 176.600 -0.377 0.000 0.991 84 E CA 1.504 57.414 56.400 -0.817 0.000 0.799 84 E CB -0.128 28.912 29.700 -1.100 0.000 0.748 84 E HN 0.559 nan 8.360 nan 0.000 0.449 85 K N 0.577 120.839 120.400 -0.231 0.000 1.991 85 K HA -0.085 4.233 4.320 -0.002 0.000 0.212 85 K C 0.855 177.404 176.600 -0.084 0.000 1.049 85 K CA 1.291 57.498 56.287 -0.133 0.000 0.932 85 K CB -0.212 32.233 32.500 -0.093 0.000 0.717 85 K HN 0.010 nan 8.250 nan 0.000 0.441 89 Q N -0.582 119.169 119.800 -0.082 0.000 2.422 89 Q HA 0.231 4.570 4.340 -0.002 0.000 0.255 89 Q C 2.289 178.242 176.000 -0.077 0.000 0.864 89 Q CA 0.980 56.754 55.803 -0.049 0.000 0.968 89 Q CB 0.113 28.826 28.738 -0.042 0.000 1.130 89 Q HN 0.719 nan 8.270 nan 0.000 0.556 90 G N 0.800 109.474 108.800 -0.211 0.000 2.479 90 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.220 90 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.220 90 G C 0.589 175.376 174.900 -0.187 0.000 1.115 90 G CA 0.787 45.750 45.100 -0.228 0.000 0.757 90 G HN 0.236 nan 8.290 nan 0.000 0.560 91 H N 0.469 119.574 119.070 0.059 0.000 2.839 91 H HA 0.543 5.097 4.556 -0.002 0.000 0.211 91 H C 1.155 176.544 175.328 0.103 0.000 1.535 91 H CA -0.281 55.813 56.048 0.076 0.000 1.621 91 H CB -0.632 29.179 29.762 0.081 0.000 1.522 91 H HN 0.151 nan 8.280 nan 0.000 0.873 92 A N 1.057 124.052 122.820 0.292 0.000 2.498 92 A HA 0.208 4.527 4.320 -0.002 0.000 0.239 92 A C 0.260 178.028 177.584 0.306 0.000 1.068 92 A CA -0.098 52.070 52.037 0.219 0.000 0.766 92 A CB -0.150 18.942 19.000 0.154 0.000 1.003 92 A HN 0.327 nan 8.150 nan 0.000 0.497 93 V N 4.835 124.888 119.914 0.231 0.000 2.368 93 V HA 0.480 4.598 4.120 -0.002 0.000 0.266 93 V C -0.481 175.819 176.094 0.344 0.000 1.045 93 V CA -0.688 61.771 62.300 0.265 0.000 0.899 93 V CB -0.637 31.273 31.823 0.145 0.000 1.006 93 V HN 0.589 nan 8.190 nan 0.000 0.470 94 F N 5.216 125.275 119.950 0.181 0.000 2.553 94 F HA 0.423 4.949 4.527 -0.002 0.000 0.356 94 F C 0.482 176.391 175.800 0.181 0.000 1.142 94 F CA 0.567 58.739 58.000 0.287 0.000 1.322 94 F CB 1.192 40.384 39.000 0.320 0.000 1.126 94 F HN 0.412 nan 8.300 nan 0.000 0.599 95 V N 5.125 125.178 119.914 0.231 0.000 2.697 95 V HA 0.343 4.462 4.120 -0.002 0.000 0.296 95 V C -1.326 174.550 176.094 -0.363 0.000 1.140 95 V CA -0.791 61.496 62.300 -0.021 0.000 0.921 95 V CB 1.327 33.105 31.823 -0.075 0.000 1.036 95 V HN 0.850 nan 8.190 nan 0.000 0.438 96 N N 5.997 124.383 118.700 -0.523 0.000 2.421 96 N HA 0.535 5.274 4.740 -0.002 0.000 0.285 96 N C 0.639 175.886 175.510 -0.438 0.000 1.027 96 N CA 0.022 52.513 53.050 -0.932 0.000 0.918 96 N CB 2.221 40.050 38.487 -1.096 0.000 1.152 96 N HN 0.731 nan 8.380 nan 0.000 0.485 97 A N 2.272 124.862 122.820 -0.383 0.000 2.014 97 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 97 A C 1.810 179.302 177.584 -0.153 0.000 1.163 97 A CA 1.325 53.231 52.037 -0.218 0.000 0.652 97 A CB -0.710 18.192 19.000 -0.164 0.000 0.808 97 A HN 0.859 nan 8.150 nan 0.000 0.449 98 S N -0.504 115.110 115.700 -0.143 0.000 2.660 98 S HA 0.030 4.499 4.470 -0.002 0.000 0.223 98 S C 0.668 175.237 174.600 -0.053 0.000 0.963 98 S CA 0.211 58.369 58.200 -0.069 0.000 0.932 98 S CB -0.576 62.617 63.200 -0.011 0.000 0.775 98 S HN 0.482 nan 8.310 nan 0.000 0.531 99 K N 1.064 121.415 120.400 -0.081 0.000 2.378 99 K HA 0.397 4.716 4.320 -0.002 0.000 0.288 99 K C 1.133 177.709 176.600 -0.039 0.000 1.057 99 K CA 0.773 57.031 56.287 -0.048 0.000 0.971 99 K CB -0.443 32.020 32.500 -0.061 0.000 0.975 99 K HN 0.364 nan 8.250 nan 0.000 0.475 100 G N 4.021 112.811 108.800 -0.017 0.000 2.253 100 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.209 100 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.209 100 G C 0.089 174.981 174.900 -0.014 0.000 0.997 100 G CA -0.250 44.840 45.100 -0.018 0.000 0.640 100 G HN 0.581 nan 8.290 nan 0.000 0.496 101 I N 2.049 122.611 120.570 -0.012 0.000 2.396 101 I HA 0.221 4.390 4.170 -0.002 0.000 0.289 101 I C 0.652 176.785 176.117 0.027 0.000 1.056 101 I CA -0.452 60.847 61.300 -0.003 0.000 1.365 101 I CB 1.126 39.111 38.000 -0.024 0.000 1.407 101 I HN -0.077 nan 8.210 nan 0.000 0.509 102 D N 6.290 126.709 120.400 0.032 0.000 2.400 102 D HA 0.072 4.710 4.640 -0.002 0.000 0.242 102 D C 0.788 177.121 176.300 0.055 0.000 1.077 102 D CA 0.557 54.578 54.000 0.035 0.000 0.943 102 D CB -0.113 40.699 40.800 0.020 0.000 0.882 102 D HN 0.347 nan 8.370 nan 0.000 0.529 127 P HA 0.015 nan 4.420 nan 0.000 0.236 127 P C 0.233 177.524 177.300 -0.016 0.000 1.177 127 P CA 0.333 63.481 63.100 0.080 0.000 0.773 127 P CB -0.072 31.717 31.700 0.148 0.000 0.878 128 H N 0.607 119.670 119.070 -0.012 0.000 3.761 128 H HA 0.030 4.585 4.556 -0.002 0.000 0.261 128 H C 1.720 176.506 175.328 -0.902 0.000 1.143 128 H CA -0.180 55.450 56.048 -0.696 0.000 1.239 128 H CB -0.931 28.463 29.762 -0.614 0.000 1.344 128 H HN 0.019 nan 8.280 nan 0.000 0.733 129 V N -2.032 117.455 119.914 -0.711 0.000 2.626 129 V HA -0.196 3.922 4.120 -0.002 0.000 0.252 129 V C 1.981 177.841 176.094 -0.389 0.000 1.067 129 V CA 1.115 62.878 62.300 -0.895 0.000 1.081 129 V CB -0.719 30.731 31.823 -0.622 0.000 0.686 129 V HN 0.769 nan 8.190 nan 0.000 0.468 130 W N 0.992 122.225 121.300 -0.112 0.000 2.465 130 W HA 0.140 4.798 4.660 -0.003 0.000 0.268 130 W C 1.385 177.994 176.519 0.149 0.000 1.242 130 W CA 0.474 57.830 57.345 0.018 0.000 1.248 130 W CB -0.961 28.535 29.460 0.059 0.000 1.118 130 W HN 0.199 nan 8.180 nan 0.000 0.587 131 L N 2.120 122.908 121.223 -0.724 0.000 2.747 131 L HA 0.099 4.437 4.340 -0.002 0.000 0.248 131 L C 0.790 177.612 176.870 -0.080 0.000 1.191 131 L CA 0.334 54.935 54.840 -0.398 0.000 1.003 131 L CB -0.905 40.652 42.059 -0.836 0.000 1.235 131 L HN 0.054 nan 8.230 nan 0.000 0.426 132 S N 0.143 115.838 115.700 -0.009 0.000 2.707 132 S HA 0.374 4.842 4.470 -0.002 0.000 0.312 132 S C -1.618 173.018 174.600 0.060 0.000 1.116 132 S CA -1.386 56.824 58.200 0.018 0.000 1.078 132 S CB 1.349 64.536 63.200 -0.021 0.000 0.997 132 S HN -0.064 nan 8.310 nan 0.000 0.477 133 P HA -0.097 nan 4.420 nan 0.000 0.224 133 P C 1.259 178.555 177.300 -0.006 0.000 1.142 133 P CA 0.695 63.857 63.100 0.104 0.000 0.778 133 P CB 0.201 31.927 31.700 0.042 0.000 0.764 134 V N -0.960 118.933 119.914 -0.034 0.000 2.436 134 V HA -0.064 4.055 4.120 -0.002 0.000 0.240 134 V C 2.230 178.260 176.094 -0.106 0.000 1.040 134 V CA 0.930 63.185 62.300 -0.073 0.000 1.052 134 V CB -0.890 30.887 31.823 -0.077 0.000 0.707 134 V HN -0.138 nan 8.190 nan 0.000 0.469 135 L N 1.209 122.373 121.223 -0.098 0.000 2.275 135 L HA 0.090 4.428 4.340 -0.002 0.000 0.215 135 L C 2.626 179.399 176.870 -0.162 0.000 1.119 135 L CA 1.906 56.675 54.840 -0.119 0.000 0.790 135 L CB -1.238 40.742 42.059 -0.131 0.000 0.919 135 L HN 0.403 nan 8.230 nan 0.000 0.443 136 A N -0.894 121.812 122.820 -0.191 0.000 1.898 136 A HA -0.211 4.107 4.320 -0.002 0.000 0.216 136 A C 2.255 179.522 177.584 -0.528 0.000 1.181 136 A CA 1.247 53.054 52.037 -0.384 0.000 0.620 136 A CB -0.358 18.368 19.000 -0.456 0.000 0.819 136 A HN 0.489 nan 8.150 nan 0.000 0.442 137 Q N -0.560 119.021 119.800 -0.363 0.000 2.061 137 Q HA -0.247 4.092 4.340 -0.002 0.000 0.204 137 Q C 2.169 178.013 176.000 -0.260 0.000 0.984 137 Q CA 1.756 57.368 55.803 -0.319 0.000 0.846 137 Q CB -0.252 28.358 28.738 -0.214 0.000 0.902 137 Q HN 0.515 nan 8.270 nan 0.000 0.421 138 K N 1.514 121.792 120.400 -0.204 0.000 2.020 138 K HA -0.199 4.120 4.320 -0.002 0.000 0.212 138 K C 1.704 178.200 176.600 -0.173 0.000 1.050 138 K CA 1.790 57.983 56.287 -0.156 0.000 0.929 138 K CB -0.149 32.279 32.500 -0.120 0.000 0.714 138 K HN 0.234 nan 8.250 nan 0.000 0.443 139 E N -0.289 119.786 120.200 -0.208 0.000 2.110 139 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 139 E C 1.917 178.376 176.600 -0.235 0.000 0.988 139 E CA 1.425 57.708 56.400 -0.195 0.000 0.804 139 E CB -0.056 29.553 29.700 -0.151 0.000 0.745 139 E HN 0.107 nan 8.360 nan 0.000 0.458 140 V N 1.665 121.370 119.914 -0.348 0.000 2.626 140 V HA -0.217 3.901 4.120 -0.002 0.000 0.252 140 V C 2.129 178.117 176.094 -0.176 0.000 1.067 140 V CA 1.518 63.641 62.300 -0.294 0.000 1.081 140 V CB -0.367 31.263 31.823 -0.322 0.000 0.686 140 V HN 0.184 nan 8.190 nan 0.000 0.468 141 K N 0.015 120.318 120.400 -0.161 0.000 2.062 141 K HA -0.101 4.217 4.320 -0.002 0.000 0.205 141 K C 2.098 178.636 176.600 -0.104 0.000 1.051 141 K CA 1.217 57.436 56.287 -0.113 0.000 0.941 141 K CB -0.266 32.174 32.500 -0.100 0.000 0.719 141 K HN 0.428 nan 8.250 nan 0.000 0.440 142 N N 1.395 120.025 118.700 -0.116 0.000 2.043 142 N HA -0.149 4.589 4.740 -0.002 0.000 0.193 142 N C 1.982 177.422 175.510 -0.115 0.000 1.037 142 N CA 1.272 54.257 53.050 -0.108 0.000 0.851 142 N CB -0.315 38.101 38.487 -0.119 0.000 1.027 142 N HN 0.134 nan 8.380 nan 0.000 0.422 143 I N 0.419 120.907 120.570 -0.137 0.000 2.226 143 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 143 I C 2.514 178.547 176.117 -0.140 0.000 1.100 143 I CA 1.226 62.437 61.300 -0.148 0.000 1.374 143 I CB -0.476 37.429 38.000 -0.158 0.000 1.057 143 I HN 0.165 nan 8.210 nan 0.000 0.413 144 T N 0.083 114.562 114.554 -0.126 0.000 2.915 144 T HA -0.110 4.239 4.350 -0.002 0.000 0.269 144 T C 1.893 176.549 174.700 -0.073 0.000 1.071 144 T CA 1.344 63.380 62.100 -0.107 0.000 1.132 144 T CB -0.109 68.713 68.868 -0.077 0.000 0.878 144 T HN 0.417 nan 8.240 nan 0.000 0.479 145 A N 0.580 123.360 122.820 -0.067 0.000 1.877 145 A HA -0.060 4.258 4.320 -0.002 0.000 0.216 145 A C 2.264 179.824 177.584 -0.041 0.000 1.186 145 A CA 1.796 53.807 52.037 -0.043 0.000 0.620 145 A CB -0.846 18.127 19.000 -0.045 0.000 0.822 145 A HN 0.522 nan 8.150 nan 0.000 0.443 146 Q N -0.679 119.084 119.800 -0.061 0.000 2.291 146 Q HA -0.022 4.317 4.340 -0.002 0.000 0.205 146 Q C 1.750 177.710 176.000 -0.066 0.000 0.970 146 Q CA 0.913 56.684 55.803 -0.053 0.000 0.876 146 Q CB -0.119 28.579 28.738 -0.066 0.000 0.935 146 Q HN 0.649 nan 8.270 nan 0.000 0.455 147 I N -0.544 119.961 120.570 -0.108 0.000 2.235 147 I HA -0.153 4.016 4.170 -0.002 0.000 0.241 147 I C 2.111 178.191 176.117 -0.061 0.000 1.085 147 I CA 0.972 62.164 61.300 -0.179 0.000 1.378 147 I CB -1.481 36.293 38.000 -0.377 0.000 1.076 147 I HN 0.149 nan 8.210 nan 0.000 0.415 148 V N -0.884 119.046 119.914 0.027 0.000 2.982 148 V HA -0.163 3.955 4.120 -0.002 0.000 0.265 148 V C 2.205 178.351 176.094 0.086 0.000 1.122 148 V CA 1.389 63.770 62.300 0.134 0.000 1.143 148 V CB -0.904 30.983 31.823 0.107 0.000 0.726 148 V HN 0.251 nan 8.190 nan 0.000 0.507 149 K N 0.229 120.654 120.400 0.041 0.000 2.168 149 K HA 0.080 4.398 4.320 -0.002 0.000 0.201 149 K C 2.183 178.807 176.600 0.040 0.000 1.049 149 K CA 1.294 57.602 56.287 0.035 0.000 0.974 149 K CB -0.458 32.052 32.500 0.017 0.000 0.792 149 K HN 0.484 nan 8.250 nan 0.000 0.463 150 Q N 1.364 121.181 119.800 0.028 0.000 2.167 150 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 150 Q C -0.351 175.687 176.000 0.063 0.000 0.970 150 Q CA 1.419 57.242 55.803 0.033 0.000 0.855 150 Q CB 0.111 28.852 28.738 0.006 0.000 0.911 150 Q HN 0.122 nan 8.270 nan 0.000 0.438 151 D N -1.297 119.165 120.400 0.103 0.000 2.472 151 D HA 0.151 4.789 4.640 -0.002 0.000 0.248 151 D C -2.166 174.255 176.300 0.201 0.000 1.271 151 D CA -1.706 52.390 54.000 0.161 0.000 0.888 151 D CB 1.154 42.092 40.800 0.231 0.000 1.337 151 D HN -0.011 nan 8.370 nan 0.000 0.526 152 P HA -0.120 nan 4.420 nan 0.000 0.218 152 P C 0.837 178.174 177.300 0.062 0.000 1.149 152 P CA 0.705 63.862 63.100 0.096 0.000 0.817 152 P CB 0.622 32.358 31.700 0.059 0.000 0.785 153 D N 0.860 121.288 120.400 0.047 0.000 2.204 153 D HA -0.174 4.464 4.640 -0.002 0.000 0.189 153 D C 1.002 177.272 176.300 -0.049 0.000 1.006 153 D CA 1.244 55.246 54.000 0.004 0.000 0.855 153 D CB -0.841 39.963 40.800 0.006 0.000 0.946 153 D HN 0.314 nan 8.370 nan 0.000 0.448 154 N N 1.042 119.679 118.700 -0.105 0.000 2.466 154 N HA -0.019 4.719 4.740 -0.002 0.000 0.251 154 N C 1.340 176.595 175.510 -0.425 0.000 1.164 154 N CA -0.065 52.788 53.050 -0.327 0.000 0.888 154 N CB 0.882 39.036 38.487 -0.555 0.000 1.177 154 N HN 0.300 nan 8.380 nan 0.000 0.498 155 K N 1.627 121.958 120.400 -0.114 0.000 2.032 155 K HA -0.180 4.138 4.320 -0.002 0.000 0.209 155 K C 0.903 177.490 176.600 -0.023 0.000 1.048 155 K CA 1.497 57.787 56.287 0.006 0.000 0.927 155 K CB 0.292 32.818 32.500 0.042 0.000 0.712 155 K HN -0.049 nan 8.250 nan 0.000 0.441 156 E N -0.212 119.967 120.200 -0.034 0.000 2.130 156 E HA -0.216 4.132 4.350 -0.002 0.000 0.196 156 E C 1.712 178.321 176.600 0.015 0.000 0.998 156 E CA 1.433 57.830 56.400 -0.006 0.000 0.806 156 E CB -0.397 29.300 29.700 -0.004 0.000 0.738 156 E HN 0.384 nan 8.360 nan 0.000 0.459 157 Y N -0.059 120.113 120.300 -0.212 0.000 2.092 157 Y HA -0.259 4.290 4.550 -0.003 0.000 0.282 157 Y C 1.867 177.710 175.900 -0.096 0.000 1.126 157 Y CA 1.711 59.683 58.100 -0.214 0.000 1.111 157 Y CB -0.837 37.395 38.460 -0.380 0.000 0.987 157 Y HN 0.166 nan 8.280 nan 0.000 0.489 158 Y N -0.203 120.085 120.300 -0.020 0.000 2.241 158 Y HA -0.277 4.271 4.550 -0.003 0.000 0.286 158 Y C 2.481 178.307 175.900 -0.123 0.000 1.166 158 Y CA 0.915 58.933 58.100 -0.136 0.000 1.203 158 Y CB -0.268 38.170 38.460 -0.038 0.000 0.977 158 Y HN 0.179 nan 8.280 nan 0.000 0.529 159 E N 0.872 121.113 120.200 0.069 0.000 2.072 159 E HA -0.178 4.171 4.350 -0.002 0.000 0.191 159 E C 2.093 178.685 176.600 -0.013 0.000 0.985 159 E CA 1.175 57.590 56.400 0.025 0.000 0.801 159 E CB -0.082 29.632 29.700 0.024 0.000 0.750 159 E HN 0.299 nan 8.360 nan 0.000 0.452 160 K N 0.080 120.459 120.400 -0.035 0.000 2.002 160 K HA -0.141 4.178 4.320 -0.002 0.000 0.209 160 K C 1.622 178.178 176.600 -0.073 0.000 1.048 160 K CA 1.564 57.826 56.287 -0.043 0.000 0.930 160 K CB -0.077 32.407 32.500 -0.027 0.000 0.714 160 K HN 0.074 nan 8.250 nan 0.000 0.438 161 N N 0.485 119.087 118.700 -0.164 0.000 2.223 161 N HA -0.132 4.607 4.740 -0.002 0.000 0.185 161 N C 1.786 177.252 175.510 -0.074 0.000 1.016 161 N CA 1.044 53.991 53.050 -0.171 0.000 0.863 161 N CB -0.340 37.945 38.487 -0.337 0.000 0.983 161 N HN 0.153 nan 8.380 nan 0.000 0.429 162 S N 0.517 116.185 115.700 -0.052 0.000 2.371 162 S HA -0.006 4.462 4.470 -0.002 0.000 0.224 162 S C 1.731 176.340 174.600 0.014 0.000 1.029 162 S CA 0.755 58.947 58.200 -0.014 0.000 0.978 162 S CB 0.138 63.323 63.200 -0.025 0.000 0.833 162 S HN 0.116 nan 8.310 nan 0.000 0.466 163 K N 1.395 121.794 120.400 -0.003 0.000 1.985 163 K HA -0.070 4.248 4.320 -0.002 0.000 0.210 163 K C 2.029 178.637 176.600 0.012 0.000 1.047 163 K CA 1.576 57.860 56.287 -0.004 0.000 0.932 163 K CB -0.952 31.544 32.500 -0.007 0.000 0.716 163 K HN 0.525 nan 8.250 nan 0.000 0.439 164 E N 0.068 120.283 120.200 0.024 0.000 2.068 164 E HA -0.262 4.087 4.350 -0.002 0.000 0.207 164 E C 2.050 178.703 176.600 0.087 0.000 1.032 164 E CA 1.867 58.294 56.400 0.044 0.000 0.839 164 E CB -0.447 29.278 29.700 0.042 0.000 0.758 164 E HN 0.377 nan 8.360 nan 0.000 0.457 165 Y N 0.915 121.190 120.300 -0.043 0.000 2.207 165 Y HA -0.250 4.298 4.550 -0.003 0.000 0.287 165 Y C 2.108 177.978 175.900 -0.050 0.000 1.156 165 Y CA 0.873 58.949 58.100 -0.039 0.000 1.182 165 Y CB 0.119 38.541 38.460 -0.064 0.000 0.979 165 Y HN 0.039 nan 8.280 nan 0.000 0.521 166 I N 0.362 120.887 120.570 -0.075 0.000 2.286 166 I HA -0.320 3.848 4.170 -0.002 0.000 0.248 166 I C 2.695 178.721 176.117 -0.151 0.000 1.115 166 I CA 1.458 62.652 61.300 -0.176 0.000 1.392 166 I CB -1.942 35.998 38.000 -0.101 0.000 1.065 166 I HN 0.362 nan 8.210 nan 0.000 0.418 167 A N 0.991 123.763 122.820 -0.079 0.000 1.865 167 A HA -0.258 4.060 4.320 -0.002 0.000 0.217 167 A C 2.381 179.929 177.584 -0.060 0.000 1.191 167 A CA 1.966 53.973 52.037 -0.049 0.000 0.623 167 A CB -0.563 18.428 19.000 -0.015 0.000 0.826 167 A HN 0.261 nan 8.150 nan 0.000 0.444 168 K N -0.271 120.088 120.400 -0.068 0.000 2.001 168 K HA -0.102 4.217 4.320 -0.002 0.000 0.214 168 K C 1.846 178.384 176.600 -0.104 0.000 1.050 168 K CA 1.744 57.997 56.287 -0.056 0.000 0.934 168 K CB -0.547 31.948 32.500 -0.008 0.000 0.718 168 K HN 0.484 nan 8.250 nan 0.000 0.443 169 L N 0.740 121.806 121.223 -0.260 0.000 2.043 169 L HA -0.303 4.035 4.340 -0.002 0.000 0.212 169 L C 2.616 179.436 176.870 -0.083 0.000 1.075 169 L CA 1.444 56.161 54.840 -0.204 0.000 0.752 169 L CB -0.440 41.381 42.059 -0.398 0.000 0.891 169 L HN 0.332 nan 8.230 nan 0.000 0.432 170 Q N -0.241 119.506 119.800 -0.089 0.000 2.020 170 Q HA -0.228 4.111 4.340 -0.002 0.000 0.202 170 Q C 1.956 177.959 176.000 0.005 0.000 0.982 170 Q CA 1.787 57.569 55.803 -0.037 0.000 0.838 170 Q CB -0.098 28.616 28.738 -0.040 0.000 0.899 170 Q HN 0.476 nan 8.270 nan 0.000 0.423 171 D N 0.594 120.995 120.400 0.002 0.000 2.116 171 D HA -0.197 4.442 4.640 -0.002 0.000 0.193 171 D C 1.892 178.222 176.300 0.050 0.000 0.998 171 D CA 0.934 54.948 54.000 0.023 0.000 0.836 171 D CB -0.314 40.497 40.800 0.018 0.000 0.951 171 D HN 0.129 nan 8.370 nan 0.000 0.449 172 L N 1.227 122.485 121.223 0.057 0.000 2.081 172 L HA -0.207 4.131 4.340 -0.002 0.000 0.212 172 L C 1.739 178.701 176.870 0.154 0.000 1.080 172 L CA 1.885 56.792 54.840 0.111 0.000 0.754 172 L CB -0.600 41.520 42.059 0.103 0.000 0.893 172 L HN -0.129 nan 8.230 nan 0.000 0.433 173 D N -0.406 120.059 120.400 0.108 0.000 2.104 173 D HA -0.270 4.369 4.640 -0.002 0.000 0.194 173 D C 2.226 178.640 176.300 0.189 0.000 0.994 173 D CA 1.656 55.751 54.000 0.158 0.000 0.830 173 D CB -0.107 40.756 40.800 0.105 0.000 0.959 173 D HN 0.408 nan 8.370 nan 0.000 0.452 174 K N -0.255 120.216 120.400 0.118 0.000 2.009 174 K HA -0.163 4.155 4.320 -0.002 0.000 0.210 174 K C 2.454 179.098 176.600 0.074 0.000 1.049 174 K CA 1.043 57.385 56.287 0.092 0.000 0.929 174 K CB -0.360 32.171 32.500 0.053 0.000 0.714 174 K HN 0.171 nan 8.250 nan 0.000 0.440 175 L N 0.099 121.359 121.223 0.062 0.000 1.978 175 L HA -0.281 4.057 4.340 -0.002 0.000 0.218 175 L C 2.409 179.237 176.870 -0.070 0.000 1.075 175 L CA 1.858 56.697 54.840 -0.003 0.000 0.767 175 L CB -0.570 41.487 42.059 -0.004 0.000 0.890 175 L HN 0.277 nan 8.230 nan 0.000 0.434 176 Y N -0.433 119.716 120.300 -0.251 0.000 2.315 176 Y HA -0.234 4.314 4.550 -0.002 0.000 0.288 176 Y C 2.656 178.283 175.900 -0.456 0.000 1.154 176 Y CA 1.210 58.983 58.100 -0.546 0.000 1.229 176 Y CB -0.318 37.459 38.460 -1.140 0.000 0.980 176 Y HN 0.109 nan 8.280 nan 0.000 0.540 177 R N -1.113 119.396 120.500 0.016 0.000 2.073 177 R HA -0.087 4.252 4.340 -0.002 0.000 0.229 177 R C 2.083 178.421 176.300 0.063 0.000 1.120 177 R CA 1.799 57.991 56.100 0.153 0.000 0.967 177 R CB -0.657 29.764 30.300 0.202 0.000 0.862 177 R HN 0.224 nan 8.270 nan 0.000 0.436 178 T N 0.179 114.742 114.554 0.016 0.000 2.857 178 T HA -0.074 4.274 4.350 -0.002 0.000 0.266 178 T C 1.855 176.534 174.700 -0.034 0.000 1.048 178 T CA 1.601 63.700 62.100 -0.003 0.000 1.139 178 T CB -0.204 68.656 68.868 -0.012 0.000 0.874 178 T HN 0.259 nan 8.240 nan 0.000 0.455 179 T N 2.158 116.660 114.554 -0.086 0.000 2.737 179 T HA 0.026 4.375 4.350 -0.002 0.000 0.265 179 T C 2.436 177.081 174.700 -0.091 0.000 1.038 179 T CA 1.151 63.177 62.100 -0.123 0.000 1.144 179 T CB -0.514 68.212 68.868 -0.237 0.000 0.866 179 T HN 0.422 nan 8.240 nan 0.000 0.434 180 A N 1.272 124.044 122.820 -0.080 0.000 2.015 180 A HA -0.024 4.295 4.320 -0.002 0.000 0.219 180 A C 2.264 179.870 177.584 0.037 0.000 1.163 180 A CA 1.144 53.177 52.037 -0.006 0.000 0.646 180 A CB -0.331 18.710 19.000 0.068 0.000 0.806 180 A HN 0.181 nan 8.150 nan 0.000 0.448 181 K N 0.396 120.818 120.400 0.036 0.000 2.116 181 K HA -0.106 4.213 4.320 -0.002 0.000 0.203 181 K C 1.954 178.565 176.600 0.019 0.000 1.052 181 K CA 1.627 57.938 56.287 0.040 0.000 0.952 181 K CB -0.128 32.398 32.500 0.042 0.000 0.729 181 K HN 0.358 nan 8.250 nan 0.000 0.446 182 K N 1.302 121.704 120.400 0.002 0.000 2.209 182 K HA 0.009 4.327 4.320 -0.002 0.000 0.204 182 K C 0.436 177.034 176.600 -0.003 0.000 1.048 182 K CA 0.825 57.109 56.287 -0.005 0.000 0.940 182 K CB -0.543 31.945 32.500 -0.021 0.000 0.729 182 K HN 0.147 nan 8.250 nan 0.000 0.451 183 A N 0.962 123.781 122.820 -0.002 0.000 2.521 183 A HA 0.037 4.356 4.320 -0.002 0.000 0.237 183 A C 0.476 178.070 177.584 0.018 0.000 1.087 183 A CA 0.553 52.594 52.037 0.006 0.000 0.777 183 A CB 0.108 19.115 19.000 0.013 0.000 1.035 183 A HN 0.452 nan 8.150 nan 0.000 0.510 184 E N -0.398 119.816 120.200 0.023 0.000 2.568 184 E HA 0.055 4.403 4.350 -0.002 0.000 0.220 184 E C 1.077 177.699 176.600 0.036 0.000 0.869 184 E CA -0.028 56.388 56.400 0.026 0.000 1.268 184 E CB 0.214 29.926 29.700 0.020 0.000 1.252 184 E HN 0.625 nan 8.360 nan 0.000 0.606 185 K N 1.230 121.657 120.400 0.045 0.000 2.121 185 K HA 0.125 4.443 4.320 -0.002 0.000 0.203 185 K C 0.318 176.959 176.600 0.069 0.000 1.041 185 K CA 0.335 56.657 56.287 0.059 0.000 0.969 185 K CB 0.296 32.840 32.500 0.073 0.000 0.799 185 K HN -0.060 nan 8.250 nan 0.000 0.456 186 K N 1.810 122.260 120.400 0.084 0.000 3.150 186 K HA -0.207 4.112 4.320 -0.002 0.000 0.267 186 K C -0.766 175.909 176.600 0.126 0.000 1.028 186 K CA 0.963 57.314 56.287 0.107 0.000 0.753 186 K CB -1.511 31.037 32.500 0.079 0.000 1.288 186 K HN 0.605 nan 8.250 nan 0.000 0.473 187 E N -0.055 120.253 120.200 0.180 0.000 2.552 187 E HA 0.362 4.711 4.350 -0.002 0.000 0.297 187 E C -1.068 175.672 176.600 0.233 0.000 1.038 187 E CA -1.092 55.384 56.400 0.127 0.000 0.856 187 E CB 0.679 30.382 29.700 0.004 0.000 1.222 187 E HN 0.075 nan 8.360 nan 0.000 0.422 188 F N 1.528 121.486 119.950 0.013 0.000 2.556 188 F HA 0.664 5.190 4.527 -0.003 0.000 0.314 188 F C -0.784 175.073 175.800 0.095 0.000 1.106 188 F CA -1.629 56.410 58.000 0.065 0.000 0.911 188 F CB 0.885 39.826 39.000 -0.098 0.000 1.190 188 F HN 0.340 nan 8.300 nan 0.000 0.448 189 I N 2.971 123.700 120.570 0.266 0.000 2.474 189 I HA 0.397 4.565 4.170 -0.002 0.000 0.287 189 I C 0.418 176.676 176.117 0.234 0.000 1.048 189 I CA 0.269 61.658 61.300 0.149 0.000 1.383 189 I CB 1.427 39.525 38.000 0.163 0.000 1.412 189 I HN 0.962 nan 8.210 nan 0.000 0.531 190 T N 2.812 117.407 114.554 0.068 0.000 2.864 190 T HA 0.454 4.803 4.350 -0.002 0.000 0.299 190 T C -0.048 174.616 174.700 -0.061 0.000 1.166 190 T CA -0.670 61.495 62.100 0.108 0.000 1.007 190 T CB 2.025 70.986 68.868 0.155 0.000 1.219 190 T HN 0.496 nan 8.240 nan 0.000 0.506 191 Q N -0.212 119.509 119.800 -0.132 0.000 2.217 191 Q HA 0.267 4.606 4.340 -0.002 0.000 0.217 191 Q C 0.100 176.103 176.000 0.006 0.000 0.844 191 Q CA 0.064 55.710 55.803 -0.262 0.000 0.957 191 Q CB -0.473 27.792 28.738 -0.788 0.000 1.127 191 Q HN 0.983 nan 8.270 nan 0.000 0.503 192 H N -2.883 116.136 119.070 -0.084 0.000 2.759 192 H HA 0.584 5.139 4.556 -0.002 0.000 0.354 192 H C -1.275 174.068 175.328 0.026 0.000 1.074 192 H CA -0.921 55.128 56.048 0.001 0.000 1.226 192 H CB 1.776 31.581 29.762 0.072 0.000 1.648 192 H HN -0.005 nan 8.280 nan 0.000 0.529 193 T N 2.570 117.095 114.554 -0.049 0.000 3.151 193 T HA 0.522 4.871 4.350 -0.002 0.000 0.332 193 T C 0.521 175.105 174.700 -0.193 0.000 1.245 193 T CA 0.262 62.291 62.100 -0.117 0.000 1.019 193 T CB -0.318 68.510 68.868 -0.067 0.000 1.109 193 T HN 0.809 nan 8.240 nan 0.000 0.621 194 A N 3.951 126.576 122.820 -0.325 0.000 2.425 194 A HA 0.402 4.721 4.320 -0.002 0.000 0.201 194 A C 0.605 177.860 177.584 -0.548 0.000 1.431 194 A CA -0.260 51.362 52.037 -0.693 0.000 1.066 194 A CB 0.176 18.623 19.000 -0.922 0.000 1.318 194 A HN 0.666 nan 8.150 nan 0.000 0.534 195 F N 1.069 120.890 119.950 -0.215 0.000 2.898 195 F HA 0.307 4.833 4.527 -0.003 0.000 0.290 195 F C 1.896 177.717 175.800 0.035 0.000 1.195 195 F CA 0.318 58.290 58.000 -0.046 0.000 1.387 195 F CB 0.353 39.378 39.000 0.041 0.000 0.976 195 F HN 0.263 nan 8.300 nan 0.000 0.510 196 G N -0.630 108.212 108.800 0.069 0.000 2.408 196 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 196 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 196 G C 1.253 176.121 174.900 -0.054 0.000 1.150 196 G CA 0.670 45.754 45.100 -0.026 0.000 0.776 196 G HN 0.389 nan 8.290 nan 0.000 0.542 197 Y N -0.294 119.989 120.300 -0.029 0.000 2.457 197 Y HA 0.180 4.728 4.550 -0.003 0.000 0.292 197 Y C 2.415 178.310 175.900 -0.009 0.000 1.125 197 Y CA 0.415 58.489 58.100 -0.044 0.000 1.254 197 Y CB -0.122 38.286 38.460 -0.086 0.000 1.012 197 Y HN 0.213 nan 8.280 nan 0.000 0.555 198 L N -0.261 121.101 121.223 0.232 0.000 2.095 198 L HA -0.014 4.324 4.340 -0.002 0.000 0.204 198 L C 2.406 179.471 176.870 0.323 0.000 1.080 198 L CA 1.603 56.613 54.840 0.283 0.000 0.759 198 L CB -0.772 41.525 42.059 0.395 0.000 0.914 198 L HN 0.100 nan 8.230 nan 0.000 0.439 199 A N 0.211 123.213 122.820 0.303 0.000 1.842 199 A HA -0.314 4.004 4.320 -0.002 0.000 0.217 199 A C 2.439 180.112 177.584 0.148 0.000 1.206 199 A CA 2.359 54.566 52.037 0.284 0.000 0.630 199 A CB -0.933 18.175 19.000 0.179 0.000 0.839 199 A HN 0.505 nan 8.150 nan 0.000 0.447 200 K N -0.450 119.970 120.400 0.033 0.000 2.044 200 K HA -0.276 4.043 4.320 -0.002 0.000 0.210 200 K C 1.914 178.462 176.600 -0.086 0.000 1.049 200 K CA 2.140 58.405 56.287 -0.036 0.000 0.927 200 K CB -0.252 32.191 32.500 -0.095 0.000 0.713 200 K HN 0.352 nan 8.250 nan 0.000 0.443 201 E N -0.264 119.839 120.200 -0.162 0.000 2.339 201 E HA -0.203 4.146 4.350 -0.002 0.000 0.201 201 E C 0.195 176.313 176.600 -0.803 0.000 1.015 201 E CA 1.510 57.623 56.400 -0.478 0.000 0.841 201 E CB -0.047 29.294 29.700 -0.599 0.000 0.754 201 E HN 0.567 nan 8.360 nan 0.000 0.508 202 Y N -2.598 117.738 120.300 0.060 0.000 2.767 202 Y HA 0.369 4.918 4.550 -0.002 0.000 0.254 202 Y C 1.378 177.317 175.900 0.066 0.000 1.133 202 Y CA -0.040 58.102 58.100 0.072 0.000 1.225 202 Y CB 1.048 39.575 38.460 0.111 0.000 1.312 202 Y HN 0.075 nan 8.280 nan 0.000 0.560 203 G N 0.651 109.523 108.800 0.120 0.000 2.284 203 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.261 203 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.261 203 G C 0.433 175.404 174.900 0.118 0.000 0.997 203 G CA 0.399 45.554 45.100 0.092 0.000 0.621 203 G HN 0.277 nan 8.290 nan 0.000 0.534 204 L N 0.010 121.352 121.223 0.198 0.000 2.503 204 L HA 0.312 4.651 4.340 -0.002 0.000 0.287 204 L C 0.408 177.380 176.870 0.170 0.000 1.252 204 L CA 0.297 55.284 54.840 0.244 0.000 0.835 204 L CB 0.139 42.439 42.059 0.402 0.000 1.099 204 L HN -0.040 nan 8.230 nan 0.000 0.516 205 K N 2.492 122.942 120.400 0.083 0.000 2.559 205 K HA 0.210 4.528 4.320 -0.002 0.000 0.249 205 K C -0.724 175.582 176.600 -0.491 0.000 0.958 205 K CA -0.376 55.840 56.287 -0.119 0.000 0.901 205 K CB 1.673 34.122 32.500 -0.085 0.000 1.124 205 K HN 0.515 nan 8.250 nan 0.000 0.437 206 Q N 2.530 121.931 119.800 -0.664 0.000 2.281 206 Q HA 0.124 4.463 4.340 -0.002 0.000 0.267 206 Q C -0.828 174.839 176.000 -0.556 0.000 1.053 206 Q CA -0.064 55.088 55.803 -1.085 0.000 0.905 206 Q CB 0.836 29.229 28.738 -0.575 0.000 1.195 206 Q HN 0.322 nan 8.270 nan 0.000 0.398 207 V N 8.394 128.005 119.914 -0.505 0.000 2.266 207 V HA 0.452 4.571 4.120 -0.002 0.000 0.271 207 V C -2.384 173.580 176.094 -0.216 0.000 1.032 207 V CA -2.257 59.880 62.300 -0.273 0.000 0.806 207 V CB 1.333 33.045 31.823 -0.184 0.000 1.052 207 V HN 0.775 nan 8.190 nan 0.000 0.449 208 P HA 0.297 nan 4.420 nan 0.000 0.274 208 P C -0.050 177.154 177.300 -0.160 0.000 1.246 208 P CA -0.163 62.853 63.100 -0.140 0.000 0.795 208 P CB 1.625 33.258 31.700 -0.110 0.000 1.006 209 I N -0.028 120.457 120.570 -0.143 0.000 5.339 209 I HA 0.433 4.602 4.170 -0.002 0.000 0.166 209 I C 1.449 177.500 176.117 -0.111 0.000 1.188 209 I CA -0.506 60.701 61.300 -0.155 0.000 1.788 209 I CB -0.997 36.920 38.000 -0.139 0.000 1.416 209 I HN 0.427 nan 8.210 nan 0.000 0.520 210 A N -0.085 122.684 122.820 -0.083 0.000 2.017 210 A HA 0.506 4.825 4.320 -0.002 0.000 0.194 210 A C 1.180 178.747 177.584 -0.029 0.000 1.985 210 A CA 0.591 52.596 52.037 -0.052 0.000 1.584 210 A CB -0.935 18.037 19.000 -0.046 0.000 1.244 210 A HN 0.572 nan 8.150 nan 0.000 0.587 211 G N 0.265 109.056 108.800 -0.014 0.000 3.709 211 G HA2 0.450 4.409 3.960 -0.002 0.000 0.272 211 G HA3 0.450 4.409 3.960 -0.002 0.000 0.272 211 G C -0.470 174.442 174.900 0.020 0.000 1.259 211 G CA 0.030 45.134 45.100 0.007 0.000 1.512 211 G HN 0.248 nan 8.290 nan 0.000 0.625 212 L N 1.483 122.707 121.223 0.002 0.000 2.259 212 L HA 0.593 4.931 4.340 -0.002 0.000 0.288 212 L C 0.119 177.022 176.870 0.056 0.000 1.051 212 L CA -0.377 54.479 54.840 0.027 0.000 0.824 212 L CB 1.369 43.394 42.059 -0.058 0.000 1.206 212 L HN 0.062 nan 8.230 nan 0.000 0.429 213 S N 5.682 121.482 115.700 0.167 0.000 2.578 213 S HA 0.683 5.152 4.470 -0.002 0.000 0.301 213 S C -1.993 172.831 174.600 0.372 0.000 1.091 213 S CA -1.402 56.924 58.200 0.210 0.000 1.032 213 S CB 1.567 64.843 63.200 0.127 0.000 1.064 213 S HN 0.575 nan 8.310 nan 0.000 0.508 214 P HA 0.237 nan 4.420 nan 0.000 0.249 214 P C -0.269 177.068 177.300 0.062 0.000 1.229 214 P CA 0.478 63.712 63.100 0.224 0.000 0.788 214 P CB 0.214 32.078 31.700 0.275 0.000 1.072 215 D N -1.805 118.646 120.400 0.084 0.000 2.490 215 D HA 0.059 4.697 4.640 -0.002 0.000 0.246 215 D C 0.453 176.781 176.300 0.047 0.000 1.196 215 D CA 0.194 54.222 54.000 0.046 0.000 0.812 215 D CB 1.260 42.089 40.800 0.049 0.000 1.191 215 D HN 0.207 nan 8.370 nan 0.000 0.531 216 Q N 1.328 121.169 119.800 0.068 0.000 2.365 216 Q HA 0.250 4.589 4.340 -0.002 0.000 0.269 216 Q C -0.895 175.146 176.000 0.068 0.000 1.061 216 Q CA -0.347 55.491 55.803 0.059 0.000 0.816 216 Q CB 2.381 31.155 28.738 0.059 0.000 1.325 216 Q HN -0.069 nan 8.270 nan 0.000 0.446 217 E N 3.681 123.911 120.200 0.050 0.000 2.354 217 E HA 0.212 4.560 4.350 -0.002 0.000 0.269 217 E C -2.169 174.465 176.600 0.057 0.000 1.036 217 E CA -1.662 54.768 56.400 0.051 0.000 0.876 217 E CB 0.820 30.541 29.700 0.034 0.000 1.009 217 E HN 0.408 nan 8.360 nan 0.000 0.416 218 P HA 0.013 nan 4.420 nan 0.000 0.276 218 P C -0.558 176.766 177.300 0.039 0.000 1.253 218 P CA -0.053 63.081 63.100 0.056 0.000 0.766 218 P CB 0.773 32.513 31.700 0.066 0.000 0.845 219 S N 2.657 118.376 115.700 0.032 0.000 2.550 219 S HA 0.054 4.523 4.470 -0.002 0.000 0.285 219 S C 1.939 176.553 174.600 0.023 0.000 1.326 219 S CA 0.200 58.415 58.200 0.025 0.000 1.037 219 S CB 0.251 63.463 63.200 0.020 0.000 0.838 219 S HN 0.596 nan 8.310 nan 0.000 0.519 220 A N 2.708 125.541 122.820 0.021 0.000 1.940 220 A HA -0.197 4.122 4.320 -0.002 0.000 0.221 220 A C 2.326 179.922 177.584 0.020 0.000 1.190 220 A CA 2.269 54.318 52.037 0.021 0.000 0.647 220 A CB -1.324 17.687 19.000 0.018 0.000 0.821 220 A HN 0.990 nan 8.150 nan 0.000 0.457 221 A N 0.112 122.942 122.820 0.017 0.000 1.858 221 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 221 A C 2.579 180.171 177.584 0.012 0.000 1.190 221 A CA 2.751 54.796 52.037 0.014 0.000 0.617 221 A CB -1.169 17.837 19.000 0.010 0.000 0.827 221 A HN 1.126 nan 8.150 nan 0.000 0.443 222 S N -0.353 115.354 115.700 0.010 0.000 2.368 222 S HA -0.140 4.329 4.470 -0.002 0.000 0.224 222 S C 1.883 176.491 174.600 0.013 0.000 1.029 222 S CA 1.472 59.674 58.200 0.004 0.000 0.988 222 S CB -0.695 62.508 63.200 0.005 0.000 0.838 222 S HN 0.484 nan 8.310 nan 0.000 0.462 223 L N 2.296 123.534 121.223 0.026 0.000 2.056 223 L HA 0.226 4.564 4.340 -0.002 0.000 0.207 223 L C 2.633 179.527 176.870 0.040 0.000 1.078 223 L CA 1.741 56.604 54.840 0.037 0.000 0.749 223 L CB -1.404 40.678 42.059 0.038 0.000 0.901 223 L HN 0.361 nan 8.230 nan 0.000 0.433 224 A N -0.647 122.194 122.820 0.034 0.000 1.930 224 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 224 A C 2.313 179.924 177.584 0.046 0.000 1.175 224 A CA 1.642 53.702 52.037 0.037 0.000 0.627 224 A CB -0.554 18.464 19.000 0.029 0.000 0.815 224 A HN 0.427 nan 8.150 nan 0.000 0.443 225 K N -0.275 120.145 120.400 0.034 0.000 2.097 225 K HA -0.070 4.248 4.320 -0.002 0.000 0.206 225 K C 1.558 178.193 176.600 0.058 0.000 1.049 225 K CA 1.500 57.807 56.287 0.034 0.000 0.933 225 K CB -0.443 32.057 32.500 -0.001 0.000 0.717 225 K HN 0.366 nan 8.250 nan 0.000 0.442 226 L N 0.190 121.444 121.223 0.052 0.000 2.446 226 L HA 0.167 4.505 4.340 -0.002 0.000 0.219 226 L C 1.693 178.656 176.870 0.155 0.000 1.116 226 L CA 1.065 55.963 54.840 0.095 0.000 0.844 226 L CB -0.435 41.654 42.059 0.050 0.000 0.970 226 L HN 0.046 nan 8.230 nan 0.000 0.457 227 K N 0.306 120.770 120.400 0.106 0.000 1.981 227 K HA -0.235 4.084 4.320 -0.002 0.000 0.228 227 K C 1.997 178.658 176.600 0.101 0.000 1.050 227 K CA 2.932 59.273 56.287 0.089 0.000 1.001 227 K CB -1.131 31.407 32.500 0.062 0.000 0.738 227 K HN 0.500 nan 8.250 nan 0.000 0.447 228 T N -2.062 112.549 114.554 0.095 0.000 3.007 228 T HA -0.129 4.220 4.350 -0.002 0.000 0.270 228 T C 1.928 176.681 174.700 0.087 0.000 1.107 228 T CA 1.073 63.215 62.100 0.070 0.000 1.118 228 T CB -0.619 68.278 68.868 0.048 0.000 0.889 228 T HN 0.356 nan 8.240 nan 0.000 0.506 229 Y N 2.082 122.414 120.300 0.053 0.000 2.333 229 Y HA 0.163 4.711 4.550 -0.003 0.000 0.290 229 Y C 2.569 178.542 175.900 0.122 0.000 1.144 229 Y CA 0.650 58.813 58.100 0.104 0.000 1.228 229 Y CB -0.492 38.028 38.460 0.101 0.000 0.985 229 Y HN 0.333 nan 8.280 nan 0.000 0.542 230 A N -0.649 122.273 122.820 0.170 0.000 2.072 230 A HA -0.021 4.298 4.320 -0.002 0.000 0.216 230 A C 1.988 179.588 177.584 0.027 0.000 1.156 230 A CA 1.312 53.417 52.037 0.114 0.000 0.701 230 A CB -0.331 18.744 19.000 0.126 0.000 0.816 230 A HN 0.358 nan 8.150 nan 0.000 0.458 231 K N 1.336 121.733 120.400 -0.005 0.000 2.128 231 K HA -0.050 4.269 4.320 -0.002 0.000 0.202 231 K C 1.706 178.245 176.600 -0.102 0.000 1.050 231 K CA 1.541 57.807 56.287 -0.035 0.000 0.966 231 K CB -0.332 32.155 32.500 -0.022 0.000 0.759 231 K HN 0.579 nan 8.250 nan 0.000 0.454 232 E N -1.159 118.932 120.200 -0.181 0.000 2.347 232 E HA -0.174 4.175 4.350 -0.002 0.000 0.196 232 E C 0.781 177.050 176.600 -0.552 0.000 1.008 232 E CA 1.018 57.209 56.400 -0.348 0.000 0.852 232 E CB -0.144 29.308 29.700 -0.414 0.000 0.783 232 E HN 0.418 nan 8.360 nan 0.000 0.505 233 H N -0.172 118.754 119.070 -0.240 0.000 3.440 233 H HA 0.138 4.692 4.556 -0.003 0.000 0.259 233 H C -0.108 175.156 175.328 -0.106 0.000 1.120 233 H CA 0.327 56.244 56.048 -0.218 0.000 1.191 233 H CB 0.745 30.269 29.762 -0.397 0.000 1.537 233 H HN 0.143 nan 8.280 nan 0.000 0.547 234 N N 0.996 119.704 118.700 0.013 0.000 2.746 234 N HA -0.173 4.565 4.740 -0.002 0.000 0.250 234 N C -1.109 174.438 175.510 0.062 0.000 1.055 234 N CA 0.321 53.388 53.050 0.029 0.000 0.699 234 N CB -1.471 37.029 38.487 0.021 0.000 0.919 234 N HN -0.056 nan 8.380 nan 0.000 0.548 235 V N 1.730 121.696 119.914 0.086 0.000 2.390 235 V HA 0.013 4.131 4.120 -0.002 0.000 0.260 235 V C 1.695 177.844 176.094 0.091 0.000 1.043 235 V CA 0.241 62.612 62.300 0.120 0.000 1.047 235 V CB 1.145 33.081 31.823 0.188 0.000 1.066 235 V HN 0.358 nan 8.190 nan 0.000 0.481 236 K N 3.773 124.219 120.400 0.077 0.000 2.314 236 K HA 0.139 4.458 4.320 -0.002 0.000 0.198 236 K C 0.105 176.721 176.600 0.027 0.000 1.045 236 K CA 0.661 56.976 56.287 0.047 0.000 0.988 236 K CB 0.631 33.154 32.500 0.039 0.000 0.783 236 K HN 0.524 nan 8.250 nan 0.000 0.484 237 V N 1.515 121.451 119.914 0.038 0.000 2.925 237 V HA 0.472 4.590 4.120 -0.002 0.000 0.311 237 V C -0.547 175.541 176.094 -0.010 0.000 1.104 237 V CA -0.898 61.367 62.300 -0.057 0.000 0.954 237 V CB 2.495 34.208 31.823 -0.183 0.000 1.022 237 V HN -0.060 nan 8.190 nan 0.000 0.427 238 I N 2.924 123.454 120.570 -0.067 0.000 2.500 238 I HA 0.425 4.593 4.170 -0.002 0.000 0.286 238 I C -1.349 174.852 176.117 0.140 0.000 1.063 238 I CA -0.433 60.940 61.300 0.121 0.000 1.062 238 I CB 1.830 39.985 38.000 0.259 0.000 1.223 238 I HN 0.560 nan 8.210 nan 0.000 0.435 239 Y N 5.476 125.925 120.300 0.249 0.000 2.299 239 Y HA 0.488 5.037 4.550 -0.002 0.000 0.326 239 Y C -0.177 175.851 175.900 0.215 0.000 1.164 239 Y CA -0.107 58.174 58.100 0.302 0.000 1.234 239 Y CB 0.990 39.598 38.460 0.247 0.000 1.219 239 Y HN 0.314 nan 8.280 nan 0.000 0.497 240 F N -0.004 120.009 119.950 0.105 0.000 2.579 240 F HA 0.253 4.780 4.527 0.000 0.000 0.324 240 F C 1.360 176.849 175.800 -0.518 0.000 1.058 240 F CA -0.963 56.924 58.000 -0.188 0.000 0.944 240 F CB 1.643 40.590 39.000 -0.088 0.000 1.245 240 F HN 0.550 nan 8.300 nan 0.000 0.477 241 E N 0.412 120.227 120.200 -0.642 0.000 2.130 241 E HA -0.185 4.164 4.350 -0.002 0.000 0.196 241 E C -0.119 176.503 176.600 0.036 0.000 0.998 241 E CA 1.560 57.743 56.400 -0.361 0.000 0.806 241 E CB 0.258 29.928 29.700 -0.051 0.000 0.738 241 E HN 0.734 nan 8.360 nan 0.000 0.459 242 E N -1.029 119.219 120.200 0.081 0.000 2.456 242 E HA 0.305 4.653 4.350 -0.002 0.000 0.278 242 E C -0.632 176.005 176.600 0.063 0.000 1.034 242 E CA -0.872 55.585 56.400 0.095 0.000 0.846 242 E CB 0.646 30.398 29.700 0.086 0.000 1.460 242 E HN 0.005 nan 8.360 nan 0.000 0.463 243 I N 1.237 121.818 120.570 0.018 0.000 2.710 243 I HA 0.193 4.361 4.170 -0.002 0.000 0.286 243 I C 0.062 176.111 176.117 -0.114 0.000 1.181 243 I CA -0.000 61.269 61.300 -0.052 0.000 1.430 243 I CB 0.433 38.410 38.000 -0.039 0.000 1.367 243 I HN 0.717 nan 8.210 nan 0.000 0.577 244 A N 5.918 128.583 122.820 -0.259 0.000 2.332 244 A HA 0.450 4.769 4.320 -0.002 0.000 0.258 244 A C 0.226 177.702 177.584 -0.181 0.000 1.087 244 A CA -0.118 51.722 52.037 -0.328 0.000 0.802 244 A CB 0.356 18.966 19.000 -0.650 0.000 1.042 244 A HN 0.836 nan 8.150 nan 0.000 0.489 245 S N 0.819 116.440 115.700 -0.132 0.000 2.632 245 S HA 0.288 4.756 4.470 -0.002 0.000 0.267 245 S C 1.131 175.682 174.600 -0.082 0.000 1.276 245 S CA 0.054 58.208 58.200 -0.078 0.000 0.998 245 S CB 1.063 64.238 63.200 -0.042 0.000 0.953 245 S HN 0.697 nan 8.310 nan 0.000 0.547 246 S N 1.560 117.226 115.700 -0.057 0.000 2.369 246 S HA -0.205 4.263 4.470 -0.002 0.000 0.225 246 S C 1.834 176.406 174.600 -0.047 0.000 1.043 246 S CA 1.930 60.100 58.200 -0.050 0.000 1.074 246 S CB -0.749 62.431 63.200 -0.033 0.000 0.962 246 S HN 0.826 nan 8.310 nan 0.000 0.433 247 K N 0.853 121.233 120.400 -0.033 0.000 2.107 247 K HA -0.114 4.205 4.320 -0.002 0.000 0.211 247 K C 1.753 178.337 176.600 -0.026 0.000 1.049 247 K CA 1.485 57.758 56.287 -0.022 0.000 0.927 247 K CB -0.613 31.881 32.500 -0.011 0.000 0.714 247 K HN 0.246 nan 8.250 nan 0.000 0.452 248 V N -0.440 119.446 119.914 -0.047 0.000 2.326 248 V HA -0.045 4.073 4.120 -0.002 0.000 0.238 248 V C 2.126 178.164 176.094 -0.093 0.000 1.038 248 V CA 1.556 63.822 62.300 -0.055 0.000 1.032 248 V CB -0.711 31.066 31.823 -0.077 0.000 0.675 248 V HN 0.417 nan 8.190 nan 0.000 0.467 249 A N 0.082 122.807 122.820 -0.159 0.000 1.997 249 A HA -0.342 3.977 4.320 -0.002 0.000 0.221 249 A C 1.962 179.492 177.584 -0.089 0.000 1.172 249 A CA 2.478 54.414 52.037 -0.168 0.000 0.645 249 A CB -0.680 18.212 19.000 -0.180 0.000 0.813 249 A HN 0.636 nan 8.150 nan 0.000 0.454 250 D N -1.019 119.344 120.400 -0.063 0.000 2.085 250 D HA -0.088 4.551 4.640 -0.002 0.000 0.199 250 D C 1.967 178.254 176.300 -0.021 0.000 0.981 250 D CA 1.931 55.908 54.000 -0.037 0.000 0.834 250 D CB -0.497 40.285 40.800 -0.030 0.000 0.992 250 D HN 0.315 nan 8.370 nan 0.000 0.457 251 T N 0.627 115.173 114.554 -0.013 0.000 2.822 251 T HA -0.129 4.220 4.350 -0.002 0.000 0.270 251 T C 2.009 176.717 174.700 0.014 0.000 1.064 251 T CA 0.863 62.965 62.100 0.004 0.000 1.131 251 T CB -0.206 68.669 68.868 0.012 0.000 0.858 251 T HN 0.175 nan 8.240 nan 0.000 0.483 252 L N 0.412 121.641 121.223 0.011 0.000 2.131 252 L HA 0.121 4.459 4.340 -0.002 0.000 0.206 252 L C 2.846 179.728 176.870 0.020 0.000 1.087 252 L CA 0.864 55.723 54.840 0.031 0.000 0.767 252 L CB -0.516 41.566 42.059 0.038 0.000 0.917 252 L HN 0.184 nan 8.230 nan 0.000 0.441 253 A N -1.163 121.657 122.820 -0.001 0.000 2.239 253 A HA -0.003 4.316 4.320 -0.002 0.000 0.209 253 A C 2.066 179.651 177.584 0.003 0.000 1.171 253 A CA 1.065 53.099 52.037 -0.004 0.000 0.768 253 A CB -0.202 18.787 19.000 -0.019 0.000 0.790 253 A HN 0.355 nan 8.150 nan 0.000 0.478 254 S N -0.743 114.962 115.700 0.008 0.000 2.755 254 S HA 0.043 4.511 4.470 -0.002 0.000 0.165 254 S C 1.610 176.220 174.600 0.017 0.000 0.723 254 S CA 0.067 58.273 58.200 0.009 0.000 0.867 254 S CB -0.323 62.881 63.200 0.008 0.000 0.740 254 S HN 0.497 nan 8.310 nan 0.000 0.568 255 E N 1.420 121.632 120.200 0.021 0.000 2.147 255 E HA -0.129 4.219 4.350 -0.002 0.000 0.199 255 E C 1.888 178.509 176.600 0.035 0.000 1.005 255 E CA 1.023 57.439 56.400 0.027 0.000 0.810 255 E CB -0.301 29.417 29.700 0.030 0.000 0.736 255 E HN 0.361 nan 8.360 nan 0.000 0.460 256 I N -0.934 119.661 120.570 0.041 0.000 2.731 256 I HA 0.058 4.227 4.170 -0.002 0.000 0.260 256 I C 1.571 177.714 176.117 0.044 0.000 1.138 256 I CA 1.050 62.383 61.300 0.054 0.000 1.461 256 I CB -0.950 37.093 38.000 0.072 0.000 1.128 256 I HN 0.177 nan 8.210 nan 0.000 0.438 257 G N 1.826 110.645 108.800 0.031 0.000 2.160 257 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.244 257 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.244 257 G C 0.316 175.230 174.900 0.023 0.000 1.022 257 G CA 0.374 45.487 45.100 0.022 0.000 0.741 257 G HN 0.734 nan 8.290 nan 0.000 0.508 258 A N -0.722 122.115 122.820 0.029 0.000 2.356 258 A HA 0.861 5.179 4.320 -0.002 0.000 0.323 258 A C 0.261 177.846 177.584 0.002 0.000 1.119 258 A CA -0.045 52.007 52.037 0.026 0.000 0.790 258 A CB 1.381 20.415 19.000 0.056 0.000 1.273 258 A HN 0.492 nan 8.150 nan 0.000 0.452 259 K N -0.165 120.221 120.400 -0.022 0.000 2.127 259 K HA 0.599 4.917 4.320 -0.002 0.000 0.240 259 K C -0.267 176.284 176.600 -0.082 0.000 1.024 259 K CA 0.057 56.311 56.287 -0.055 0.000 0.918 259 K CB 0.819 33.281 32.500 -0.064 0.000 1.108 259 K HN 0.822 nan 8.250 nan 0.000 0.485 260 T N -0.842 113.640 114.554 -0.119 0.000 2.848 260 T HA 0.448 4.797 4.350 -0.002 0.000 0.285 260 T C -0.693 173.909 174.700 -0.164 0.000 0.995 260 T CA -0.947 61.063 62.100 -0.150 0.000 0.970 260 T CB 1.746 70.448 68.868 -0.276 0.000 0.976 260 T HN 0.377 nan 8.240 nan 0.000 0.441 261 E N 1.710 121.796 120.200 -0.190 0.000 2.355 261 E HA 0.583 4.931 4.350 -0.002 0.000 0.261 261 E C 0.902 177.556 176.600 0.090 0.000 0.943 261 E CA -0.894 55.437 56.400 -0.115 0.000 0.806 261 E CB 2.091 31.640 29.700 -0.252 0.000 1.286 261 E HN 0.484 nan 8.360 nan 0.000 0.424 262 V N 0.001 120.006 119.914 0.152 0.000 2.388 262 V HA 0.017 4.135 4.120 -0.002 0.000 0.217 262 V C 0.774 177.039 176.094 0.285 0.000 1.085 262 V CA 0.125 62.539 62.300 0.190 0.000 1.092 262 V CB -0.522 31.379 31.823 0.130 0.000 0.695 262 V HN 0.604 nan 8.190 nan 0.000 0.482 263 L N 1.742 123.089 121.223 0.207 0.000 3.315 263 L HA -0.148 4.190 4.340 -0.002 0.000 0.667 263 L C -0.069 176.992 176.870 0.318 0.000 1.285 263 L CA 0.918 55.793 54.840 0.058 0.000 1.127 263 L CB -1.564 40.444 42.059 -0.086 0.000 1.759 263 L HN 1.015 nan 8.230 nan 0.000 0.886 264 N N -1.211 117.711 118.700 0.372 0.000 2.492 264 N HA 0.725 5.464 4.740 -0.002 0.000 0.289 264 N C 0.075 175.956 175.510 0.618 0.000 1.133 264 N CA -0.092 53.251 53.050 0.488 0.000 0.961 264 N CB 1.255 39.926 38.487 0.308 0.000 1.186 264 N HN 0.338 nan 8.380 nan 0.000 0.493 265 T N 0.074 114.952 114.554 0.539 0.000 2.856 265 T HA 0.174 4.523 4.350 -0.002 0.000 0.292 265 T C 1.051 176.062 174.700 0.518 0.000 0.980 265 T CA -0.950 61.435 62.100 0.475 0.000 1.091 265 T CB 0.527 69.671 68.868 0.460 0.000 0.936 265 T HN 0.436 nan 8.240 nan 0.000 0.503 266 L N 2.311 123.911 121.223 0.628 0.000 3.084 266 L HA 0.016 4.355 4.340 -0.002 0.000 0.266 266 L C 1.557 178.652 176.870 0.376 0.000 1.149 266 L CA 1.020 56.153 54.840 0.487 0.000 0.931 266 L CB -1.891 40.464 42.059 0.493 0.000 1.211 266 L HN 0.856 nan 8.230 nan 0.000 0.428 267 E N 0.257 120.702 120.200 0.408 0.000 2.046 267 E HA 0.037 4.385 4.350 -0.002 0.000 0.199 267 E C 1.388 178.129 176.600 0.236 0.000 0.948 267 E CA 0.382 56.995 56.400 0.357 0.000 0.876 267 E CB -0.216 29.718 29.700 0.390 0.000 0.901 267 E HN 0.413 nan 8.360 nan 0.000 0.479 268 G N 2.504 111.438 108.800 0.222 0.000 2.909 268 G HA2 0.152 4.111 3.960 -0.002 0.000 0.269 268 G HA3 0.152 4.111 3.960 -0.002 0.000 0.269 268 G C -0.218 174.740 174.900 0.096 0.000 0.726 268 G CA 0.102 45.292 45.100 0.150 0.000 2.082 268 G HN -0.024 nan 8.290 nan 0.000 0.588 269 L N 2.020 123.262 121.223 0.032 0.000 2.292 269 L HA 0.270 4.609 4.340 -0.002 0.000 0.284 269 L C 1.228 178.066 176.870 -0.054 0.000 1.065 269 L CA -0.681 54.132 54.840 -0.045 0.000 0.806 269 L CB 1.431 43.366 42.059 -0.207 0.000 1.175 269 L HN 0.498 nan 8.230 nan 0.000 0.431 270 S N 2.533 118.213 115.700 -0.034 0.000 2.587 270 S HA 0.037 4.506 4.470 -0.002 0.000 0.260 270 S C 0.918 175.485 174.600 -0.055 0.000 1.353 270 S CA -0.430 57.752 58.200 -0.029 0.000 0.995 270 S CB 0.970 64.161 63.200 -0.015 0.000 0.912 270 S HN 0.584 nan 8.310 nan 0.000 0.568 271 K N 0.957 121.333 120.400 -0.040 0.000 2.097 271 K HA -0.039 4.280 4.320 -0.002 0.000 0.206 271 K C 2.104 178.674 176.600 -0.048 0.000 1.049 271 K CA 1.641 57.900 56.287 -0.048 0.000 0.933 271 K CB -0.405 32.077 32.500 -0.031 0.000 0.717 271 K HN 0.819 nan 8.250 nan 0.000 0.442 272 E N 1.430 121.609 120.200 -0.035 0.000 2.077 272 E HA -0.228 4.120 4.350 -0.002 0.000 0.193 272 E C 1.559 178.136 176.600 -0.038 0.000 0.989 272 E CA 1.184 57.567 56.400 -0.029 0.000 0.800 272 E CB 0.074 29.764 29.700 -0.018 0.000 0.746 272 E HN 0.380 nan 8.360 nan 0.000 0.452 273 E N -0.082 120.088 120.200 -0.051 0.000 2.118 273 E HA -0.238 4.111 4.350 -0.002 0.000 0.195 273 E C 2.208 178.749 176.600 -0.098 0.000 0.992 273 E CA 1.087 57.447 56.400 -0.066 0.000 0.804 273 E CB 0.016 29.668 29.700 -0.080 0.000 0.741 273 E HN 0.176 nan 8.360 nan 0.000 0.458 274 Q N 0.735 120.461 119.800 -0.122 0.000 1.990 274 Q HA -0.154 4.185 4.340 -0.002 0.000 0.200 274 Q C 1.872 177.838 176.000 -0.058 0.000 0.980 274 Q CA 1.272 56.996 55.803 -0.131 0.000 0.832 274 Q CB -0.430 28.225 28.738 -0.139 0.000 0.897 274 Q HN 0.182 nan 8.270 nan 0.000 0.427 275 D N -0.114 120.259 120.400 -0.044 0.000 2.172 275 D HA -0.201 4.437 4.640 -0.002 0.000 0.196 275 D C 1.142 177.437 176.300 -0.007 0.000 0.999 275 D CA 1.101 55.089 54.000 -0.020 0.000 0.856 275 D CB 0.269 41.058 40.800 -0.018 0.000 0.934 275 D HN 0.088 nan 8.370 nan 0.000 0.453 276 K N -0.774 119.620 120.400 -0.011 0.000 2.305 276 K HA 0.076 4.395 4.320 -0.002 0.000 0.199 276 K C 1.574 178.184 176.600 0.016 0.000 1.047 276 K CA 0.861 57.150 56.287 0.002 0.000 0.976 276 K CB 0.157 32.657 32.500 -0.001 0.000 0.765 276 K HN 0.293 nan 8.250 nan 0.000 0.474 277 G N 1.821 110.628 108.800 0.011 0.000 2.132 277 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.234 277 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.234 277 G C 0.006 174.943 174.900 0.061 0.000 0.989 277 G CA -0.178 44.950 45.100 0.047 0.000 0.676 277 G HN 0.205 nan 8.290 nan 0.000 0.522 278 L N 1.302 122.534 121.223 0.016 0.000 2.698 278 L HA 0.358 4.696 4.340 -0.002 0.000 0.272 278 L C 1.562 178.494 176.870 0.104 0.000 1.154 278 L CA 0.690 55.554 54.840 0.041 0.000 0.964 278 L CB -0.283 41.777 42.059 0.002 0.000 1.272 278 L HN 0.310 nan 8.230 nan 0.000 0.483 279 G N 1.560 110.484 108.800 0.208 0.000 2.531 279 G HA2 0.066 4.024 3.960 -0.002 0.000 0.281 279 G HA3 0.066 4.024 3.960 -0.002 0.000 0.281 279 G C 0.255 175.384 174.900 0.382 0.000 1.382 279 G CA -0.341 44.979 45.100 0.367 0.000 1.045 279 G HN 0.597 nan 8.290 nan 0.000 0.533 280 Y N -0.024 120.470 120.300 0.324 0.000 2.145 280 Y HA -0.166 4.383 4.550 -0.002 0.000 0.286 280 Y C 2.638 178.710 175.900 0.287 0.000 1.145 280 Y CA 2.029 60.325 58.100 0.326 0.000 1.148 280 Y CB -0.254 38.460 38.460 0.423 0.000 0.981 280 Y HN 0.257 nan 8.280 nan 0.000 0.507 281 I N 0.653 121.403 120.570 0.299 0.000 2.163 281 I HA -0.325 3.843 4.170 -0.002 0.000 0.243 281 I C 2.123 178.281 176.117 0.069 0.000 1.085 281 I CA 1.841 63.231 61.300 0.149 0.000 1.347 281 I CB -0.888 37.243 38.000 0.219 0.000 1.044 281 I HN 0.183 nan 8.210 nan 0.000 0.408 282 D N 0.911 121.374 120.400 0.104 0.000 2.078 282 D HA -0.079 4.559 4.640 -0.002 0.000 0.193 282 D C 1.459 177.790 176.300 0.051 0.000 0.990 282 D CA 1.039 55.083 54.000 0.074 0.000 0.827 282 D CB -0.258 40.592 40.800 0.084 0.000 0.975 282 D HN 0.096 nan 8.370 nan 0.000 0.451 286 Q N 1.455 121.252 119.800 -0.004 0.000 2.112 286 Q HA -0.113 4.225 4.340 -0.002 0.000 0.206 286 Q C 1.506 177.492 176.000 -0.024 0.000 0.987 286 Q CA 1.670 57.470 55.803 -0.005 0.000 0.858 286 Q CB -0.113 28.641 28.738 0.027 0.000 0.905 286 Q HN 0.234 nan 8.270 nan 0.000 0.420 287 N N 0.478 119.173 118.700 -0.009 0.000 2.166 287 N HA -0.148 4.590 4.740 -0.002 0.000 0.186 287 N C 1.723 177.123 175.510 -0.183 0.000 1.019 287 N CA 0.778 53.792 53.050 -0.060 0.000 0.856 287 N CB -0.218 38.285 38.487 0.025 0.000 0.993 287 N HN 0.145 nan 8.380 nan 0.000 0.426 288 L N 1.989 123.066 121.223 -0.242 0.000 1.994 288 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 288 L C 1.724 178.405 176.870 -0.315 0.000 1.071 288 L CA 1.836 56.366 54.840 -0.517 0.000 0.745 288 L CB -0.893 40.773 42.059 -0.656 0.000 0.892 288 L HN 0.026 nan 8.230 nan 0.000 0.431 289 D N -0.230 120.056 120.400 -0.189 0.000 2.127 289 D HA -0.242 4.396 4.640 -0.002 0.000 0.190 289 D C 2.129 178.383 176.300 -0.076 0.000 1.000 289 D CA 1.869 55.799 54.000 -0.115 0.000 0.839 289 D CB -0.218 40.544 40.800 -0.065 0.000 0.955 289 D HN 0.482 nan 8.370 nan 0.000 0.446 290 A N 0.569 123.366 122.820 -0.038 0.000 1.948 290 A HA -0.173 4.145 4.320 -0.002 0.000 0.220 290 A C 2.514 180.164 177.584 0.110 0.000 1.177 290 A CA 1.104 53.197 52.037 0.094 0.000 0.636 290 A CB -0.793 18.304 19.000 0.160 0.000 0.815 290 A HN 0.258 nan 8.150 nan 0.000 0.449 291 L N -0.879 120.232 121.223 -0.186 0.000 2.027 291 L HA -0.212 4.127 4.340 -0.002 0.000 0.206 291 L C 2.585 179.367 176.870 -0.146 0.000 1.074 291 L CA 1.811 56.447 54.840 -0.340 0.000 0.745 291 L CB -0.412 41.338 42.059 -0.515 0.000 0.898 291 L HN 0.357 nan 8.230 nan 0.000 0.433 292 K N -0.083 120.232 120.400 -0.142 0.000 2.089 292 K HA -0.199 4.120 4.320 -0.002 0.000 0.210 292 K C 0.489 177.081 176.600 -0.013 0.000 1.048 292 K CA 1.378 57.612 56.287 -0.089 0.000 0.926 292 K CB -0.355 32.086 32.500 -0.099 0.000 0.714 292 K HN 0.245 nan 8.250 nan 0.000 0.448 293 D N 0.278 120.695 120.400 0.030 0.000 2.911 293 D HA -0.019 4.620 4.640 -0.002 0.000 0.233 293 D C 0.413 176.783 176.300 0.117 0.000 1.134 293 D CA 0.527 54.562 54.000 0.058 0.000 1.011 293 D CB -0.111 40.717 40.800 0.047 0.000 1.174 293 D HN 0.298 nan 8.370 nan 0.000 0.440 294 S N -2.458 113.304 115.700 0.104 0.000 1.408 294 S HA -0.087 4.381 4.470 -0.002 0.000 0.144 294 S C 1.056 175.717 174.600 0.102 0.000 0.577 294 S CA -0.324 57.962 58.200 0.144 0.000 1.608 294 S CB -0.226 63.151 63.200 0.296 0.000 0.879 294 S HN 0.131 nan 8.310 nan 0.000 0.302 295 L N 1.369 122.626 121.223 0.056 0.000 2.221 295 L HA 0.565 4.904 4.340 -0.002 0.000 0.202 295 L C 1.071 177.949 176.870 0.014 0.000 1.074 295 L CA 0.825 55.685 54.840 0.034 0.000 0.795 295 L CB -0.450 41.603 42.059 -0.010 0.000 0.960 295 L HN 0.442 nan 8.230 nan 0.000 0.458 296 L N 0.000 121.219 121.223 -0.006 0.000 2.949 296 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 296 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 296 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502