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 2gh1_1_B DATA FIRST_RESID 13 DATA SEQUENCE YLKNTRDLYY NDDYVSFLVN TVWKITKPVH IVDYGCGYGY LGLVLXPLLP DATA SEQUENCE EGSKYTGIDS GETLLAEARE LFRLLPYDSE FLEGDATEIE LNDKYDIAIC DATA SEQUENCE HAFLLHXTTP ETXLQKXIHS VKKGGKIICF EPHWISNXAS YLLDGEKQSE DATA SEQUENCE FIQLGVLQKL FESDTQRNGK DGNIGXKIPI YLSELGVKNI ECRVSDKVNF DATA SEQUENCE LDSNXHHNDK NDLYQSLKEE GIAGDPGDKQ QFVERLIARG LTYDNALAQY DATA SEQUENCE EAELRFFKAL HLHSSLVYAP NXKITFGEIE C 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 13 Y HA 0.000 nan 4.550 nan 0.000 0.201 13 Y C 0.000 176.073 175.900 0.289 0.000 1.272 13 Y CA 0.000 58.169 58.100 0.115 0.000 1.940 13 Y CB 0.000 38.379 38.460 -0.135 0.000 1.050 14 L N -1.192 120.373 121.223 0.569 0.000 2.515 14 L HA 0.578 4.918 4.340 0.000 0.000 0.202 14 L C 1.567 178.595 176.870 0.263 0.000 1.056 14 L CA 0.734 55.839 54.840 0.441 0.000 0.847 14 L CB -0.514 41.787 42.059 0.404 0.000 1.131 14 L HN -0.219 nan 8.230 nan 0.000 0.484 15 K N 1.257 121.752 120.400 0.158 0.000 2.525 15 K HA 0.139 4.460 4.320 0.000 0.000 0.192 15 K C 0.375 177.022 176.600 0.079 0.000 1.029 15 K CA 0.255 56.599 56.287 0.095 0.000 1.029 15 K CB -0.169 32.355 32.500 0.040 0.000 0.814 15 K HN 0.550 nan 8.250 nan 0.000 0.503 16 N N -0.676 118.087 118.700 0.104 0.000 2.994 16 N HA 0.002 4.742 4.740 0.000 0.000 0.216 16 N C 1.545 177.144 175.510 0.149 0.000 1.166 16 N CA 0.381 53.482 53.050 0.085 0.000 1.155 16 N CB -0.524 37.986 38.487 0.040 0.000 1.489 16 N HN -0.176 nan 8.380 nan 0.000 0.556 17 T N 2.762 117.447 114.554 0.219 0.000 2.570 17 T HA -0.199 4.151 4.350 0.000 0.000 0.266 17 T C 1.921 176.895 174.700 0.456 0.000 1.071 17 T CA 1.438 63.731 62.100 0.321 0.000 1.172 17 T CB -0.234 68.780 68.868 0.242 0.000 0.864 17 T HN 0.225 nan 8.240 nan 0.000 0.421 18 R N 1.143 121.986 120.500 0.573 0.000 2.115 18 R HA -0.189 4.151 4.340 0.000 0.000 0.239 18 R C 1.769 178.330 176.300 0.436 0.000 1.133 18 R CA 2.347 58.861 56.100 0.689 0.000 0.935 18 R CB -0.830 29.799 30.300 0.548 0.000 0.853 18 R HN 0.340 nan 8.270 nan 0.000 0.433 19 D N 0.431 120.995 120.400 0.274 0.000 2.351 19 D HA -0.129 4.511 4.640 0.000 0.000 0.216 19 D C 1.561 177.900 176.300 0.064 0.000 0.968 19 D CA 0.582 54.679 54.000 0.162 0.000 0.899 19 D CB 0.013 40.883 40.800 0.117 0.000 0.907 19 D HN 0.188 nan 8.370 nan 0.000 0.514 20 L N -1.175 120.047 121.223 -0.001 0.000 2.416 20 L HA 0.043 4.383 4.340 0.000 0.000 0.216 20 L C 1.039 177.603 176.870 -0.510 0.000 1.098 20 L CA 0.935 55.619 54.840 -0.259 0.000 0.840 20 L CB 0.069 41.905 42.059 -0.371 0.000 0.981 20 L HN -0.019 nan 8.230 nan 0.000 0.462 21 Y N -2.775 117.460 120.300 -0.109 0.000 2.498 21 Y HA 0.266 4.816 4.550 0.000 0.000 0.259 21 Y C -0.331 175.180 175.900 -0.649 0.000 1.086 21 Y CA -0.488 57.354 58.100 -0.430 0.000 1.287 21 Y CB 0.294 38.411 38.460 -0.571 0.000 1.146 21 Y HN -0.096 nan 8.280 nan 0.000 0.523 22 Y N -0.618 119.861 120.300 0.297 0.000 2.524 22 Y HA 0.381 4.931 4.550 0.000 0.000 0.347 22 Y C -0.498 175.510 175.900 0.180 0.000 1.005 22 Y CA -2.017 56.236 58.100 0.255 0.000 1.025 22 Y CB 0.926 39.592 38.460 0.343 0.000 1.275 22 Y HN -0.232 nan 8.280 nan 0.000 0.460 23 N N 2.362 121.254 118.700 0.320 0.000 2.434 23 N HA 0.058 4.799 4.740 0.000 0.000 0.272 23 N C 0.082 175.749 175.510 0.263 0.000 1.040 23 N CA -0.151 53.035 53.050 0.226 0.000 0.956 23 N CB 1.441 40.033 38.487 0.175 0.000 1.108 23 N HN 0.805 nan 8.380 nan 0.000 0.481 24 D N 1.332 121.844 120.400 0.187 0.000 2.182 24 D HA -0.226 4.415 4.640 0.000 0.000 0.201 24 D C 0.953 177.325 176.300 0.120 0.000 0.986 24 D CA 1.223 55.309 54.000 0.143 0.000 0.847 24 D CB -0.126 40.732 40.800 0.097 0.000 0.942 24 D HN 0.577 nan 8.370 nan 0.000 0.467 25 D N -0.236 120.236 120.400 0.120 0.000 2.178 25 D HA -0.254 4.387 4.640 0.000 0.000 0.202 25 D C 2.071 178.447 176.300 0.126 0.000 0.974 25 D CA 0.757 54.815 54.000 0.096 0.000 0.841 25 D CB -1.100 39.744 40.800 0.073 0.000 0.953 25 D HN 0.457 nan 8.370 nan 0.000 0.478 26 Y N 1.232 121.581 120.300 0.083 0.000 2.263 26 Y HA -0.091 4.459 4.550 0.000 0.000 0.292 26 Y C 2.235 178.219 175.900 0.139 0.000 1.130 26 Y CA 1.155 59.329 58.100 0.124 0.000 1.179 26 Y CB 0.038 38.574 38.460 0.126 0.000 0.998 26 Y HN -0.129 nan 8.280 nan 0.000 0.532 27 V N -0.809 119.167 119.914 0.103 0.000 2.427 27 V HA -0.263 3.857 4.120 0.000 0.000 0.248 27 V C 2.548 178.535 176.094 -0.178 0.000 1.051 27 V CA 1.965 64.236 62.300 -0.049 0.000 1.048 27 V CB -0.912 30.937 31.823 0.045 0.000 0.666 27 V HN 0.477 nan 8.190 nan 0.000 0.456 28 S N -0.333 115.320 115.700 -0.080 0.000 2.383 28 S HA -0.194 4.277 4.470 0.000 0.000 0.227 28 S C 1.899 176.418 174.600 -0.136 0.000 1.026 28 S CA 1.648 59.798 58.200 -0.083 0.000 0.981 28 S CB -0.429 62.763 63.200 -0.014 0.000 0.818 28 S HN 0.621 nan 8.310 nan 0.000 0.472 29 F N 2.057 121.818 119.950 -0.314 0.000 2.134 29 F HA 0.046 4.573 4.527 0.000 0.000 0.299 29 F C 1.686 177.162 175.800 -0.540 0.000 1.097 29 F CA 1.339 59.118 58.000 -0.368 0.000 1.264 29 F CB -0.461 38.306 39.000 -0.389 0.000 1.001 29 F HN 0.187 nan 8.300 nan 0.000 0.479 30 L N -0.565 120.088 121.223 -0.950 0.000 2.056 30 L HA -0.188 4.152 4.340 0.000 0.000 0.207 30 L C 2.398 178.474 176.870 -1.323 0.000 1.078 30 L CA 0.997 54.949 54.840 -1.480 0.000 0.749 30 L CB -0.781 40.295 42.059 -1.638 0.000 0.901 30 L HN 0.053 nan 8.230 nan 0.000 0.433 31 V N 0.142 119.643 119.914 -0.688 0.000 2.323 31 V HA -0.234 3.886 4.120 0.000 0.000 0.244 31 V C 1.812 177.809 176.094 -0.161 0.000 1.041 31 V CA 2.198 64.374 62.300 -0.207 0.000 1.025 31 V CB -0.596 31.198 31.823 -0.048 0.000 0.656 31 V HN 0.497 nan 8.190 nan 0.000 0.451 32 N N -0.947 117.625 118.700 -0.213 0.000 2.368 32 N HA -0.058 4.682 4.740 0.000 0.000 0.176 32 N C 1.665 177.064 175.510 -0.185 0.000 1.021 32 N CA 1.339 54.304 53.050 -0.141 0.000 0.888 32 N CB 0.040 38.476 38.487 -0.084 0.000 0.995 32 N HN 0.373 nan 8.380 nan 0.000 0.437 33 T N -0.653 113.695 114.554 -0.344 0.000 3.045 33 T HA 0.122 4.472 4.350 0.000 0.000 0.239 33 T C 1.997 176.429 174.700 -0.447 0.000 1.008 33 T CA 0.283 62.170 62.100 -0.355 0.000 1.143 33 T CB -0.039 68.631 68.868 -0.330 0.000 0.894 33 T HN -0.104 nan 8.240 nan 0.000 0.451 34 V N 0.329 119.783 119.914 -0.767 0.000 2.273 34 V HA -0.037 4.084 4.120 0.000 0.000 0.242 34 V C 2.186 178.113 176.094 -0.278 0.000 1.035 34 V CA 1.151 63.096 62.300 -0.591 0.000 1.013 34 V CB -0.527 30.762 31.823 -0.890 0.000 0.652 34 V HN 0.539 nan 8.190 nan 0.000 0.452 35 W N 0.086 121.153 121.300 -0.389 0.000 2.584 35 W HA 0.172 4.833 4.660 0.000 0.000 0.264 35 W C 1.233 177.640 176.519 -0.187 0.000 1.264 35 W CA -0.160 57.003 57.345 -0.303 0.000 1.306 35 W CB -0.901 28.349 29.460 -0.350 0.000 1.110 35 W HN 0.325 nan 8.180 nan 0.000 0.606 36 K N -0.039 120.356 120.400 -0.008 0.000 3.148 36 K HA -0.223 4.097 4.320 0.000 0.000 0.267 36 K C -0.181 176.431 176.600 0.021 0.000 0.996 36 K CA 0.252 56.530 56.287 -0.016 0.000 0.737 36 K CB -2.034 30.458 32.500 -0.013 0.000 1.308 36 K HN 0.129 nan 8.250 nan 0.000 0.470 37 I N 1.499 122.095 120.570 0.043 0.000 2.363 37 I HA -0.035 4.135 4.170 0.000 0.000 0.292 37 I C 1.789 177.919 176.117 0.022 0.000 1.075 37 I CA 0.228 61.553 61.300 0.042 0.000 1.333 37 I CB 0.684 38.725 38.000 0.069 0.000 1.415 37 I HN 0.351 nan 8.210 nan 0.000 0.502 38 T N 2.263 116.827 114.554 0.017 0.000 3.056 38 T HA 0.184 4.535 4.350 0.000 0.000 0.241 38 T C 0.862 175.573 174.700 0.018 0.000 1.006 38 T CA -0.204 61.904 62.100 0.013 0.000 1.115 38 T CB 0.320 69.194 68.868 0.009 0.000 0.939 38 T HN 0.192 nan 8.240 nan 0.000 0.462 39 K N 3.346 123.758 120.400 0.020 0.000 2.144 39 K HA 0.404 4.724 4.320 0.000 0.000 0.270 39 K C -2.626 173.997 176.600 0.037 0.000 1.005 39 K CA -2.841 53.461 56.287 0.025 0.000 0.932 39 K CB 0.401 32.913 32.500 0.021 0.000 1.021 39 K HN 0.247 nan 8.250 nan 0.000 0.462 40 P HA -0.014 nan 4.420 nan 0.000 0.266 40 P C -0.211 177.151 177.300 0.104 0.000 1.195 40 P CA -0.165 62.971 63.100 0.061 0.000 0.768 40 P CB 0.592 32.328 31.700 0.060 0.000 0.838 41 V N 0.464 120.443 119.914 0.109 0.000 3.001 41 V HA 0.568 4.689 4.120 0.000 0.000 0.314 41 V C -0.782 175.452 176.094 0.233 0.000 1.099 41 V CA -0.948 61.457 62.300 0.175 0.000 0.989 41 V CB 1.718 33.592 31.823 0.085 0.000 1.040 41 V HN 0.421 nan 8.190 nan 0.000 0.434 42 H N 3.907 122.995 119.070 0.029 0.000 2.581 42 H HA 0.714 5.270 4.556 0.000 0.000 0.308 42 H C 0.028 175.449 175.328 0.157 0.000 1.040 42 H CA -0.351 55.742 56.048 0.075 0.000 1.231 42 H CB 1.107 30.881 29.762 0.020 0.000 1.396 42 H HN 0.945 nan 8.280 nan 0.000 0.467 43 I N 0.239 120.902 120.570 0.156 0.000 2.562 43 I HA 0.667 4.837 4.170 0.000 0.000 0.301 43 I C -0.882 175.077 176.117 -0.263 0.000 1.003 43 I CA -1.238 60.072 61.300 0.016 0.000 1.127 43 I CB 2.132 40.128 38.000 -0.007 0.000 1.304 43 I HN 0.310 nan 8.210 nan 0.000 0.446 44 V N 4.270 123.904 119.914 -0.467 0.000 2.495 44 V HA 0.479 4.599 4.120 0.000 0.000 0.298 44 V C -1.328 174.451 176.094 -0.524 0.000 1.031 44 V CA -0.076 61.746 62.300 -0.796 0.000 0.871 44 V CB 1.697 32.733 31.823 -1.312 0.000 0.988 44 V HN 0.893 nan 8.190 nan 0.000 0.432 45 D N 5.440 125.465 120.400 -0.625 0.000 2.414 45 D HA 0.329 4.969 4.640 0.000 0.000 0.232 45 D C -1.129 174.915 176.300 -0.427 0.000 1.070 45 D CA -0.118 53.664 54.000 -0.363 0.000 0.839 45 D CB 0.749 41.395 40.800 -0.256 0.000 1.079 45 D HN 0.488 nan 8.370 nan 0.000 0.521 46 Y N 1.787 121.829 120.300 -0.431 0.000 2.359 46 Y HA 0.385 4.935 4.550 0.000 0.000 0.334 46 Y C 1.751 177.128 175.900 -0.872 0.000 1.058 46 Y CA 0.201 57.906 58.100 -0.657 0.000 1.244 46 Y CB 1.601 39.571 38.460 -0.817 0.000 1.187 46 Y HN 0.628 nan 8.280 nan 0.000 0.510 47 G N 1.208 109.709 108.800 -0.499 0.000 2.272 47 G HA2 -0.325 3.636 3.960 0.000 0.000 0.280 47 G HA3 -0.325 3.636 3.960 0.000 0.000 0.280 47 G C 0.954 175.841 174.900 -0.022 0.000 1.067 47 G CA 0.253 45.246 45.100 -0.177 0.000 0.902 47 G HN 1.148 nan 8.290 nan 0.000 0.500 48 C N -1.377 117.896 119.300 -0.044 0.000 2.413 48 C HA 0.395 4.855 4.460 0.000 0.000 0.292 48 C C 2.761 177.799 174.990 0.080 0.000 1.435 48 C CA 0.551 59.599 59.018 0.050 0.000 1.791 48 C CB -1.426 26.371 27.740 0.095 0.000 1.784 48 C HN 2.457 nan 8.230 nan 0.000 0.548 49 G N 1.767 110.623 108.800 0.093 0.000 2.622 49 G HA2 -0.393 3.567 3.960 0.000 0.000 0.307 49 G HA3 -0.393 3.567 3.960 0.000 0.000 0.307 49 G C 0.255 175.223 174.900 0.113 0.000 1.226 49 G CA 1.321 46.482 45.100 0.102 0.000 0.997 49 G HN 1.391 nan 8.290 nan 0.000 0.551 50 Y N 0.764 121.137 120.300 0.122 0.000 2.470 50 Y HA 0.477 5.027 4.550 0.000 0.000 0.284 50 Y C 1.728 177.736 175.900 0.180 0.000 1.188 50 Y CA 0.123 58.259 58.100 0.061 0.000 1.269 50 Y CB -0.254 38.224 38.460 0.031 0.000 1.094 50 Y HN 2.081 nan 8.280 nan 0.000 0.518 51 G N -0.072 108.771 108.800 0.072 0.000 2.134 51 G HA2 -0.393 3.568 3.960 0.000 0.000 0.209 51 G HA3 -0.393 3.568 3.960 0.000 0.000 0.209 51 G C 0.607 175.542 174.900 0.059 0.000 0.993 51 G CA 0.120 45.398 45.100 0.297 0.000 0.669 51 G HN 0.620 nan 8.290 nan 0.000 0.519 52 Y N 0.280 120.281 120.300 -0.498 0.000 2.069 52 Y HA -0.168 4.383 4.550 0.000 0.000 0.278 52 Y C 2.537 178.279 175.900 -0.263 0.000 1.175 52 Y CA 2.573 60.399 58.100 -0.457 0.000 1.134 52 Y CB -0.173 37.916 38.460 -0.617 0.000 0.965 52 Y HN 0.322 nan 8.280 nan 0.000 0.498 53 L N 0.653 121.622 121.223 -0.423 0.000 2.191 53 L HA -0.047 4.293 4.340 0.000 0.000 0.212 53 L C 2.451 179.048 176.870 -0.455 0.000 1.103 53 L CA 1.938 56.464 54.840 -0.523 0.000 0.769 53 L CB -1.178 40.727 42.059 -0.256 0.000 0.908 53 L HN 0.444 nan 8.230 nan 0.000 0.438 54 G N -1.188 107.324 108.800 -0.480 0.000 2.403 54 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 54 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 54 G C 1.523 176.204 174.900 -0.365 0.000 1.154 54 G CA 0.478 45.067 45.100 -0.852 0.000 0.784 54 G HN 0.389 nan 8.290 nan 0.000 0.538 55 L N 0.492 121.601 121.223 -0.190 0.000 2.362 55 L HA -0.002 4.338 4.340 0.000 0.000 0.219 55 L C 2.562 179.263 176.870 -0.282 0.000 1.134 55 L CA 0.035 54.740 54.840 -0.225 0.000 0.807 55 L CB -0.081 41.886 42.059 -0.153 0.000 0.927 55 L HN 0.106 nan 8.230 nan 0.000 0.447 56 V N -0.803 118.869 119.914 -0.403 0.000 2.436 56 V HA 0.012 4.132 4.120 0.000 0.000 0.240 56 V C 1.322 177.244 176.094 -0.286 0.000 1.040 56 V CA 0.527 62.605 62.300 -0.370 0.000 1.052 56 V CB 0.061 31.540 31.823 -0.573 0.000 0.707 56 V HN 0.123 nan 8.190 nan 0.000 0.469 60 L N -0.499 120.647 121.223 -0.128 0.000 2.416 60 L HA 0.251 4.592 4.340 0.000 0.000 0.216 60 L C 0.683 177.526 176.870 -0.045 0.000 1.098 60 L CA 0.156 54.959 54.840 -0.063 0.000 0.840 60 L CB 0.028 42.053 42.059 -0.057 0.000 0.981 60 L HN -0.021 nan 8.230 nan 0.000 0.462 61 L N 0.309 121.493 121.223 -0.065 0.000 2.453 61 L HA 0.217 4.557 4.340 0.000 0.000 0.261 61 L C -1.845 175.020 176.870 -0.008 0.000 1.179 61 L CA -1.932 52.891 54.840 -0.028 0.000 0.813 61 L CB -0.100 41.937 42.059 -0.036 0.000 1.110 61 L HN -0.200 nan 8.230 nan 0.000 0.466 62 P HA -0.071 nan 4.420 nan 0.000 0.265 62 P C -0.620 176.698 177.300 0.031 0.000 1.187 62 P CA -0.013 63.100 63.100 0.021 0.000 0.766 62 P CB 0.347 32.062 31.700 0.025 0.000 0.820 63 E N 1.879 122.103 120.200 0.041 0.000 2.415 63 E HA 0.212 4.562 4.350 0.000 0.000 0.263 63 E C 0.893 177.519 176.600 0.044 0.000 0.995 63 E CA 0.624 57.057 56.400 0.055 0.000 0.915 63 E CB -0.509 29.221 29.700 0.051 0.000 0.951 63 E HN 0.741 nan 8.360 nan 0.000 0.449 64 G N 3.044 111.872 108.800 0.046 0.000 2.163 64 G HA2 -0.219 3.742 3.960 0.000 0.000 0.213 64 G HA3 -0.219 3.742 3.960 0.000 0.000 0.213 64 G C 0.085 174.981 174.900 -0.007 0.000 0.991 64 G CA 0.073 45.188 45.100 0.025 0.000 0.653 64 G HN 0.554 nan 8.290 nan 0.000 0.518 65 S N 0.908 116.606 115.700 -0.003 0.000 2.603 65 S HA 0.624 5.094 4.470 0.000 0.000 0.268 65 S C 0.137 174.676 174.600 -0.102 0.000 1.317 65 S CA -0.176 57.995 58.200 -0.048 0.000 1.012 65 S CB 1.195 64.388 63.200 -0.011 0.000 0.926 65 S HN 0.335 nan 8.310 nan 0.000 0.539 66 K N 1.857 122.130 120.400 -0.211 0.000 2.345 66 K HA 0.340 4.660 4.320 0.000 0.000 0.255 66 K C -1.328 175.230 176.600 -0.071 0.000 0.934 66 K CA -0.510 55.656 56.287 -0.201 0.000 0.801 66 K CB 1.729 33.959 32.500 -0.450 0.000 1.137 66 K HN 0.696 nan 8.250 nan 0.000 0.424 67 Y N 0.667 120.844 120.300 -0.205 0.000 2.352 67 Y HA 0.378 4.928 4.550 0.000 0.000 0.339 67 Y C -0.845 174.814 175.900 -0.401 0.000 0.992 67 Y CA -0.286 57.647 58.100 -0.279 0.000 1.100 67 Y CB 1.850 40.128 38.460 -0.303 0.000 1.192 67 Y HN 0.484 nan 8.280 nan 0.000 0.458 68 T N 5.378 119.286 114.554 -1.075 0.000 2.890 68 T HA 0.524 4.874 4.350 0.000 0.000 0.295 68 T C -0.218 173.718 174.700 -1.273 0.000 0.993 68 T CA -0.583 60.921 62.100 -0.994 0.000 0.979 68 T CB 0.946 69.483 68.868 -0.552 0.000 0.967 68 T HN 0.948 nan 8.240 nan 0.000 0.441 69 G N 2.343 110.386 108.800 -1.261 0.000 2.389 69 G HA2 0.750 4.711 3.960 0.000 0.000 0.328 69 G HA3 0.750 4.711 3.960 0.000 0.000 0.328 69 G C -0.769 173.879 174.900 -0.420 0.000 1.133 69 G CA -0.655 43.970 45.100 -0.791 0.000 0.891 69 G HN 0.734 nan 8.290 nan 0.000 0.485 70 I N 1.411 121.770 120.570 -0.351 0.000 2.436 70 I HA 0.471 4.641 4.170 0.000 0.000 0.289 70 I C -1.026 175.020 176.117 -0.119 0.000 1.010 70 I CA -0.608 60.532 61.300 -0.266 0.000 1.098 70 I CB 2.340 40.069 38.000 -0.452 0.000 1.266 70 I HN 0.330 nan 8.210 nan 0.000 0.434 71 D N 1.975 122.359 120.400 -0.026 0.000 2.694 71 D HA 0.164 4.804 4.640 0.000 0.000 0.260 71 D C 0.079 176.405 176.300 0.044 0.000 1.250 71 D CA -0.162 53.857 54.000 0.032 0.000 0.763 71 D CB 2.217 43.056 40.800 0.065 0.000 1.311 71 D HN 0.494 nan 8.370 nan 0.000 0.420 72 S N -0.632 115.105 115.700 0.061 0.000 2.492 72 S HA 0.215 4.685 4.470 0.000 0.000 0.218 72 S C 1.223 175.851 174.600 0.047 0.000 1.016 72 S CA 0.315 58.546 58.200 0.052 0.000 0.916 72 S CB 0.218 63.453 63.200 0.060 0.000 0.791 72 S HN 0.497 nan 8.310 nan 0.000 0.513 73 G N 2.069 110.901 108.800 0.053 0.000 2.305 73 G HA2 0.185 4.146 3.960 0.000 0.000 0.281 73 G HA3 0.185 4.146 3.960 0.000 0.000 0.281 73 G C 0.466 175.385 174.900 0.032 0.000 1.085 73 G CA -0.133 44.994 45.100 0.046 0.000 1.211 73 G HN 0.572 nan 8.290 nan 0.000 0.421 74 E N 2.074 122.290 120.200 0.026 0.000 2.023 74 E HA -0.181 4.169 4.350 0.000 0.000 0.196 74 E C 2.273 178.879 176.600 0.010 0.000 1.003 74 E CA 1.855 58.265 56.400 0.018 0.000 0.809 74 E CB 0.003 29.714 29.700 0.017 0.000 0.755 74 E HN 0.454 nan 8.360 nan 0.000 0.449 75 T N 1.840 116.402 114.554 0.013 0.000 2.881 75 T HA -0.108 4.243 4.350 0.000 0.000 0.270 75 T C 1.636 176.339 174.700 0.005 0.000 1.068 75 T CA 0.484 62.589 62.100 0.009 0.000 1.131 75 T CB -0.082 68.795 68.868 0.014 0.000 0.871 75 T HN 0.104 nan 8.240 nan 0.000 0.479 76 L N 1.066 122.299 121.223 0.017 0.000 2.017 76 L HA 0.030 4.370 4.340 0.000 0.000 0.208 76 L C 2.245 179.098 176.870 -0.027 0.000 1.073 76 L CA 1.707 56.563 54.840 0.027 0.000 0.745 76 L CB -1.135 40.959 42.059 0.057 0.000 0.894 76 L HN 0.343 nan 8.230 nan 0.000 0.432 77 L N -0.835 120.359 121.223 -0.048 0.000 2.141 77 L HA -0.156 4.184 4.340 0.000 0.000 0.209 77 L C 2.721 179.494 176.870 -0.162 0.000 1.094 77 L CA 0.946 55.704 54.840 -0.137 0.000 0.763 77 L CB -0.790 41.243 42.059 -0.042 0.000 0.908 77 L HN 0.238 nan 8.230 nan 0.000 0.437 78 A N 0.018 122.793 122.820 -0.075 0.000 1.908 78 A HA -0.267 4.053 4.320 0.000 0.000 0.218 78 A C 2.312 179.854 177.584 -0.069 0.000 1.181 78 A CA 1.980 53.984 52.037 -0.055 0.000 0.627 78 A CB -0.480 18.506 19.000 -0.023 0.000 0.818 78 A HN 0.472 nan 8.150 nan 0.000 0.445 79 E N -0.351 119.809 120.200 -0.066 0.000 2.072 79 E HA -0.065 4.286 4.350 0.000 0.000 0.190 79 E C 2.196 178.744 176.600 -0.088 0.000 0.982 79 E CA 0.825 57.188 56.400 -0.061 0.000 0.803 79 E CB -0.221 29.452 29.700 -0.044 0.000 0.755 79 E HN 0.534 nan 8.360 nan 0.000 0.453 80 A N 1.437 124.153 122.820 -0.174 0.000 1.883 80 A HA -0.207 4.113 4.320 0.000 0.000 0.217 80 A C 2.169 179.576 177.584 -0.294 0.000 1.186 80 A CA 1.614 53.457 52.037 -0.324 0.000 0.624 80 A CB -0.500 17.928 19.000 -0.953 0.000 0.822 80 A HN 0.170 nan 8.150 nan 0.000 0.444 81 R N -0.917 119.369 120.500 -0.356 0.000 2.081 81 R HA -0.108 4.232 4.340 0.000 0.000 0.235 81 R C 2.229 178.567 176.300 0.064 0.000 1.131 81 R CA 1.314 57.378 56.100 -0.060 0.000 0.960 81 R CB -0.242 30.044 30.300 -0.022 0.000 0.856 81 R HN 0.469 nan 8.270 nan 0.000 0.436 82 E N 0.708 120.913 120.200 0.009 0.000 2.204 82 E HA -0.140 4.210 4.350 0.000 0.000 0.194 82 E C 1.799 178.411 176.600 0.020 0.000 0.989 82 E CA 0.764 57.175 56.400 0.019 0.000 0.824 82 E CB 0.077 29.774 29.700 -0.006 0.000 0.756 82 E HN 0.122 nan 8.360 nan 0.000 0.477 83 L N -0.727 120.508 121.223 0.020 0.000 2.179 83 L HA -0.015 4.325 4.340 0.000 0.000 0.208 83 L C 1.784 178.613 176.870 -0.068 0.000 1.096 83 L CA 1.264 56.072 54.840 -0.053 0.000 0.779 83 L CB -0.273 41.731 42.059 -0.092 0.000 0.922 83 L HN 0.021 nan 8.230 nan 0.000 0.443 84 F N -1.449 118.525 119.950 0.039 0.000 2.754 84 F HA 0.132 4.659 4.527 0.000 0.000 0.297 84 F C 2.426 178.273 175.800 0.078 0.000 1.122 84 F CA 0.149 58.216 58.000 0.112 0.000 1.400 84 F CB -0.121 39.041 39.000 0.269 0.000 1.117 84 F HN -0.047 nan 8.300 nan 0.000 0.587 85 R N 0.785 121.401 120.500 0.193 0.000 2.105 85 R HA -0.157 4.184 4.340 0.000 0.000 0.239 85 R C 1.762 178.092 176.300 0.050 0.000 1.135 85 R CA 1.495 57.663 56.100 0.114 0.000 0.967 85 R CB -0.305 30.041 30.300 0.075 0.000 0.861 85 R HN 0.329 nan 8.270 nan 0.000 0.442 86 L N 0.551 121.780 121.223 0.011 0.000 2.179 86 L HA 0.011 4.351 4.340 0.000 0.000 0.208 86 L C 0.443 177.265 176.870 -0.079 0.000 1.096 86 L CA -0.111 54.709 54.840 -0.033 0.000 0.779 86 L CB -0.222 41.811 42.059 -0.043 0.000 0.922 86 L HN 0.061 nan 8.230 nan 0.000 0.443 87 L N 1.088 122.250 121.223 -0.102 0.000 2.452 87 L HA 0.110 4.451 4.340 0.000 0.000 0.267 87 L C -1.381 175.323 176.870 -0.277 0.000 1.188 87 L CA -0.955 53.747 54.840 -0.231 0.000 0.821 87 L CB -0.424 41.516 42.059 -0.199 0.000 1.102 87 L HN -0.107 nan 8.230 nan 0.000 0.470 88 P HA 0.079 nan 4.420 nan 0.000 0.244 88 P C -1.284 175.784 177.300 -0.386 0.000 1.632 88 P CA 0.072 62.920 63.100 -0.420 0.000 0.944 88 P CB -0.097 31.364 31.700 -0.399 0.000 1.569 89 Y N -0.436 119.906 120.300 0.071 0.000 2.364 89 Y HA 0.329 4.879 4.550 0.000 0.000 0.340 89 Y C 0.590 176.553 175.900 0.105 0.000 0.975 89 Y CA -1.750 56.401 58.100 0.086 0.000 1.089 89 Y CB 0.530 39.063 38.460 0.121 0.000 1.192 89 Y HN -0.211 nan 8.280 nan 0.000 0.454 90 D N 2.382 122.901 120.400 0.198 0.000 2.349 90 D HA 0.230 4.871 4.640 0.000 0.000 0.266 90 D C -0.371 175.983 176.300 0.089 0.000 1.293 90 D CA 0.352 54.412 54.000 0.100 0.000 0.926 90 D CB 0.305 41.119 40.800 0.023 0.000 1.090 90 D HN 0.536 nan 8.370 nan 0.000 0.502 91 S N 2.041 117.789 115.700 0.079 0.000 2.549 91 S HA 0.747 5.217 4.470 0.000 0.000 0.280 91 S C -0.594 173.919 174.600 -0.146 0.000 1.109 91 S CA -1.065 57.103 58.200 -0.053 0.000 0.905 91 S CB 2.938 66.094 63.200 -0.074 0.000 1.081 91 S HN 0.147 nan 8.310 nan 0.000 0.477 92 E N 0.613 120.555 120.200 -0.430 0.000 2.356 92 E HA 0.558 4.909 4.350 0.000 0.000 0.275 92 E C -1.782 174.380 176.600 -0.731 0.000 0.904 92 E CA -0.465 55.739 56.400 -0.328 0.000 0.757 92 E CB 1.879 31.465 29.700 -0.190 0.000 1.232 92 E HN 0.632 nan 8.360 nan 0.000 0.442 93 F N 0.972 120.843 119.950 -0.131 0.000 2.518 93 F HA 0.452 4.979 4.527 0.000 0.000 0.323 93 F C -0.036 175.694 175.800 -0.117 0.000 1.129 93 F CA -0.711 57.199 58.000 -0.149 0.000 0.920 93 F CB 1.257 40.195 39.000 -0.103 0.000 1.160 93 F HN 0.111 nan 8.300 nan 0.000 0.440 94 L N 2.534 123.739 121.223 -0.029 0.000 2.295 94 L HA 0.465 4.805 4.340 0.000 0.000 0.285 94 L C -0.097 176.768 176.870 -0.008 0.000 1.035 94 L CA -0.653 54.164 54.840 -0.039 0.000 0.806 94 L CB 1.738 43.730 42.059 -0.111 0.000 1.214 94 L HN 0.618 nan 8.230 nan 0.000 0.426 95 E N 1.981 122.187 120.200 0.009 0.000 2.227 95 E HA 0.643 4.994 4.350 0.000 0.000 0.282 95 E C -0.297 176.306 176.600 0.006 0.000 1.015 95 E CA -0.261 56.148 56.400 0.016 0.000 0.823 95 E CB 1.343 31.057 29.700 0.023 0.000 1.081 95 E HN 0.768 nan 8.360 nan 0.000 0.396 96 G N 3.206 112.013 108.800 0.012 0.000 2.328 96 G HA2 -0.001 3.959 3.960 0.000 0.000 0.299 96 G HA3 -0.001 3.959 3.960 0.000 0.000 0.299 96 G C -1.654 173.268 174.900 0.036 0.000 1.435 96 G CA -0.951 44.160 45.100 0.018 0.000 0.865 96 G HN 0.530 nan 8.290 nan 0.000 0.601 97 D N 0.555 120.986 120.400 0.052 0.000 2.336 97 D HA 0.513 5.154 4.640 0.000 0.000 0.249 97 D C 1.470 177.836 176.300 0.110 0.000 1.213 97 D CA 0.514 54.564 54.000 0.083 0.000 0.870 97 D CB 1.362 42.206 40.800 0.074 0.000 1.076 97 D HN 0.734 nan 8.370 nan 0.000 0.483 98 A N 3.046 125.963 122.820 0.162 0.000 2.131 98 A HA -0.158 4.162 4.320 0.000 0.000 0.220 98 A C 1.947 179.707 177.584 0.293 0.000 1.158 98 A CA 1.927 54.106 52.037 0.237 0.000 0.665 98 A CB -0.638 18.545 19.000 0.305 0.000 0.795 98 A HN 0.665 nan 8.150 nan 0.000 0.460 99 T N -4.000 110.688 114.554 0.224 0.000 3.113 99 T HA 0.154 4.504 4.350 0.000 0.000 0.256 99 T C 1.001 175.767 174.700 0.110 0.000 1.131 99 T CA 1.290 63.485 62.100 0.159 0.000 1.074 99 T CB 0.024 68.954 68.868 0.104 0.000 0.944 99 T HN 0.560 nan 8.240 nan 0.000 0.516 100 E N -0.617 119.647 120.200 0.105 0.000 2.702 100 E HA 0.334 4.684 4.350 0.000 0.000 0.225 100 E C -0.248 176.395 176.600 0.071 0.000 0.942 100 E CA -0.473 55.972 56.400 0.076 0.000 1.210 100 E CB 0.657 30.390 29.700 0.055 0.000 1.143 100 E HN 0.399 nan 8.360 nan 0.000 0.544 101 I N 2.475 123.094 120.570 0.082 0.000 2.815 101 I HA -0.096 4.075 4.170 0.000 0.000 0.291 101 I C -0.305 175.850 176.117 0.064 0.000 1.209 101 I CA 0.686 62.018 61.300 0.055 0.000 1.431 101 I CB 0.416 38.432 38.000 0.026 0.000 1.351 101 I HN -0.053 nan 8.210 nan 0.000 0.585 102 E N 7.762 127.987 120.200 0.042 0.000 2.141 102 E HA 0.345 4.695 4.350 0.000 0.000 0.259 102 E C -1.092 175.533 176.600 0.041 0.000 0.883 102 E CA -0.577 55.851 56.400 0.047 0.000 0.744 102 E CB 1.130 30.849 29.700 0.032 0.000 1.150 102 E HN 0.532 nan 8.360 nan 0.000 0.420 103 L N 2.767 124.029 121.223 0.064 0.000 2.350 103 L HA 0.264 4.604 4.340 0.000 0.000 0.275 103 L C 0.861 177.769 176.870 0.063 0.000 1.099 103 L CA -0.095 54.791 54.840 0.076 0.000 0.808 103 L CB 0.591 42.736 42.059 0.144 0.000 1.149 103 L HN 0.533 nan 8.230 nan 0.000 0.442 104 N N 0.313 119.037 118.700 0.041 0.000 2.280 104 N HA 0.053 4.793 4.740 0.000 0.000 0.192 104 N C -0.942 174.555 175.510 -0.021 0.000 1.109 104 N CA -0.085 52.970 53.050 0.007 0.000 0.855 104 N CB 0.453 38.937 38.487 -0.005 0.000 0.974 104 N HN 0.579 nan 8.380 nan 0.000 0.482 105 D N -0.286 120.103 120.400 -0.018 0.000 2.477 105 D HA 0.357 4.997 4.640 0.000 0.000 0.234 105 D C -0.583 175.621 176.300 -0.159 0.000 1.048 105 D CA -0.408 53.493 54.000 -0.164 0.000 0.959 105 D CB 1.250 41.834 40.800 -0.360 0.000 1.408 105 D HN -0.287 nan 8.370 nan 0.000 0.496 106 K N 1.004 121.236 120.400 -0.280 0.000 2.221 106 K HA 0.452 4.772 4.320 0.000 0.000 0.258 106 K C -1.033 175.359 176.600 -0.348 0.000 0.944 106 K CA -0.533 55.669 56.287 -0.142 0.000 0.823 106 K CB 1.208 33.659 32.500 -0.081 0.000 1.113 106 K HN 0.442 nan 8.250 nan 0.000 0.431 107 Y N 0.304 120.590 120.300 -0.024 0.000 2.567 107 Y HA 0.170 4.720 4.550 0.000 0.000 0.333 107 Y C 1.458 177.339 175.900 -0.031 0.000 1.106 107 Y CA -0.642 57.443 58.100 -0.025 0.000 1.157 107 Y CB 1.190 39.639 38.460 -0.018 0.000 1.277 107 Y HN 0.542 nan 8.280 nan 0.000 0.490 108 D N 0.800 121.269 120.400 0.115 0.000 2.183 108 D HA 0.042 4.683 4.640 0.000 0.000 0.203 108 D C 0.007 176.330 176.300 0.037 0.000 0.969 108 D CA 1.677 55.704 54.000 0.045 0.000 0.842 108 D CB 0.542 41.367 40.800 0.041 0.000 0.957 108 D HN 0.329 nan 8.370 nan 0.000 0.484 109 I N -0.131 120.478 120.570 0.065 0.000 2.692 109 I HA 0.397 4.567 4.170 0.000 0.000 0.293 109 I C -1.141 174.978 176.117 0.003 0.000 1.200 109 I CA -0.974 60.321 61.300 -0.008 0.000 1.036 109 I CB 2.531 40.486 38.000 -0.075 0.000 1.258 109 I HN -0.260 nan 8.210 nan 0.000 0.421 110 A N 7.343 130.156 122.820 -0.011 0.000 2.318 110 A HA 0.887 5.207 4.320 0.000 0.000 0.317 110 A C -0.660 176.928 177.584 0.007 0.000 1.159 110 A CA -0.455 51.588 52.037 0.010 0.000 0.799 110 A CB 1.081 20.113 19.000 0.054 0.000 1.194 110 A HN 0.615 nan 8.150 nan 0.000 0.479 111 I N -0.723 119.864 120.570 0.028 0.000 3.145 111 I HA 0.917 5.087 4.170 0.000 0.000 0.313 111 I C -0.581 175.598 176.117 0.103 0.000 1.122 111 I CA -1.358 59.987 61.300 0.075 0.000 0.987 111 I CB 1.046 39.093 38.000 0.078 0.000 1.236 111 I HN 1.194 nan 8.210 nan 0.000 0.453 112 C N 1.724 121.128 119.300 0.173 0.000 3.241 112 C HA 0.651 5.111 4.460 0.000 0.000 0.348 112 C C -1.226 173.953 174.990 0.315 0.000 1.180 112 C CA -0.484 58.636 59.018 0.170 0.000 1.273 112 C CB 1.381 29.209 27.740 0.146 0.000 1.620 112 C HN 1.217 nan 8.230 nan 0.000 0.510 113 H N 2.115 121.312 119.070 0.211 0.000 2.658 113 H HA 0.554 5.110 4.556 0.000 0.000 0.337 113 H C 0.454 175.939 175.328 0.262 0.000 1.009 113 H CA 0.994 57.203 56.048 0.267 0.000 1.231 113 H CB 1.648 31.530 29.762 0.200 0.000 1.508 113 H HN 2.261 nan 8.280 nan 0.000 0.517 114 A N 4.835 127.633 122.820 -0.035 0.000 2.560 114 A HA -0.270 4.050 4.320 0.000 0.000 0.299 114 A C 0.036 177.735 177.584 0.191 0.000 1.484 114 A CA 1.446 53.495 52.037 0.019 0.000 0.749 114 A CB -2.426 16.616 19.000 0.069 0.000 1.072 114 A HN 0.758 nan 8.150 nan 0.000 0.426 115 F N -1.241 118.725 119.950 0.026 0.000 2.577 115 F HA 0.312 4.839 4.527 0.000 0.000 0.276 115 F C 1.483 177.282 175.800 -0.001 0.000 1.032 115 F CA 0.820 58.871 58.000 0.086 0.000 1.297 115 F CB 0.032 39.107 39.000 0.125 0.000 1.061 115 F HN 0.176 nan 8.300 nan 0.000 0.680 116 L N 1.910 123.073 121.223 -0.099 0.000 2.275 116 L HA -0.138 4.202 4.340 0.000 0.000 0.215 116 L C 2.329 179.020 176.870 -0.297 0.000 1.119 116 L CA 1.176 55.867 54.840 -0.249 0.000 0.790 116 L CB -0.749 41.272 42.059 -0.064 0.000 0.919 116 L HN 0.429 nan 8.230 nan 0.000 0.443 117 L N -3.004 118.000 121.223 -0.365 0.000 2.376 117 L HA 0.039 4.379 4.340 0.000 0.000 0.219 117 L C 1.212 177.810 176.870 -0.454 0.000 1.133 117 L CA 0.713 55.276 54.840 -0.463 0.000 0.816 117 L CB -0.476 41.211 42.059 -0.620 0.000 0.933 117 L HN 0.170 nan 8.230 nan 0.000 0.449 121 T N 2.923 117.402 114.554 -0.124 0.000 3.428 121 T HA 0.426 4.776 4.350 0.000 0.000 0.301 121 T C -2.403 172.167 174.700 -0.216 0.000 1.323 121 T CA -0.828 61.182 62.100 -0.151 0.000 1.647 121 T CB 1.455 70.255 68.868 -0.113 0.000 0.871 121 T HN -0.068 nan 8.240 nan 0.000 0.627 122 P HA -0.172 nan 4.420 nan 0.000 0.216 122 P C 1.352 178.403 177.300 -0.414 0.000 1.154 122 P CA 1.339 64.230 63.100 -0.348 0.000 0.865 122 P CB 0.273 31.738 31.700 -0.391 0.000 0.789 123 E N -1.022 118.839 120.200 -0.566 0.000 2.085 123 E HA -0.106 4.245 4.350 0.000 0.000 0.194 123 E C 0.982 177.437 176.600 -0.242 0.000 0.994 123 E CA 1.057 57.186 56.400 -0.452 0.000 0.801 123 E CB -1.401 28.063 29.700 -0.394 0.000 0.743 123 E HN 0.279 nan 8.360 nan 0.000 0.453 127 Q N 1.940 121.625 119.800 -0.192 0.000 2.112 127 Q HA -0.099 4.241 4.340 0.000 0.000 0.206 127 Q C 0.956 176.771 176.000 -0.309 0.000 0.987 127 Q CA 1.733 57.375 55.803 -0.268 0.000 0.858 127 Q CB 0.057 28.694 28.738 -0.168 0.000 0.905 127 Q HN 0.237 nan 8.270 nan 0.000 0.420 131 H N 1.982 121.051 119.070 -0.002 0.000 2.518 131 H HA 0.054 4.610 4.556 0.000 0.000 0.289 131 H C 2.068 177.428 175.328 0.053 0.000 1.051 131 H CA 1.638 57.697 56.048 0.019 0.000 1.280 131 H CB 0.005 29.776 29.762 0.015 0.000 1.380 131 H HN 0.456 nan 8.280 nan 0.000 0.566 132 S N -0.389 115.427 115.700 0.193 0.000 2.575 132 S HA 0.113 4.584 4.470 0.000 0.000 0.215 132 S C 0.755 175.492 174.600 0.229 0.000 0.966 132 S CA -0.377 57.961 58.200 0.231 0.000 0.911 132 S CB -0.110 63.264 63.200 0.291 0.000 0.780 132 S HN -0.073 nan 8.310 nan 0.000 0.514 133 V N 3.582 123.582 119.914 0.144 0.000 2.481 133 V HA 0.340 4.460 4.120 0.000 0.000 0.286 133 V C 0.332 176.467 176.094 0.068 0.000 1.042 133 V CA -1.118 61.246 62.300 0.108 0.000 0.928 133 V CB 1.342 33.198 31.823 0.055 0.000 0.986 133 V HN 0.530 nan 8.190 nan 0.000 0.462 134 K N 2.802 123.225 120.400 0.039 0.000 2.126 134 K HA 0.437 4.757 4.320 0.000 0.000 0.257 134 K C -0.384 176.218 176.600 0.003 0.000 1.007 134 K CA -0.907 55.383 56.287 0.005 0.000 0.928 134 K CB 0.627 33.107 32.500 -0.034 0.000 1.013 134 K HN 0.224 nan 8.250 nan 0.000 0.473 135 K N 0.743 121.142 120.400 -0.001 0.000 2.491 135 K HA 0.045 4.365 4.320 0.000 0.000 0.279 135 K C 0.971 177.567 176.600 -0.007 0.000 1.026 135 K CA 1.718 58.004 56.287 -0.001 0.000 1.070 135 K CB 0.001 32.499 32.500 -0.003 0.000 0.887 135 K HN 0.927 nan 8.250 nan 0.000 0.481 136 G N 1.587 110.385 108.800 -0.004 0.000 2.195 136 G HA2 -0.223 3.737 3.960 0.000 0.000 0.246 136 G HA3 -0.223 3.737 3.960 0.000 0.000 0.246 136 G C 0.603 175.498 174.900 -0.009 0.000 0.984 136 G CA -0.039 45.057 45.100 -0.006 0.000 0.633 136 G HN 0.919 nan 8.290 nan 0.000 0.525 137 G N -0.326 108.469 108.800 -0.009 0.000 2.621 137 G HA2 0.584 4.545 3.960 0.000 0.000 0.271 137 G HA3 0.584 4.545 3.960 0.000 0.000 0.271 137 G C -0.014 174.872 174.900 -0.025 0.000 1.236 137 G CA -0.030 45.062 45.100 -0.014 0.000 0.958 137 G HN 0.540 nan 8.290 nan 0.000 0.512 138 K N -1.112 119.258 120.400 -0.050 0.000 2.340 138 K HA 0.627 4.947 4.320 0.000 0.000 0.244 138 K C -1.101 175.450 176.600 -0.081 0.000 0.973 138 K CA -0.727 55.511 56.287 -0.081 0.000 0.828 138 K CB 2.925 35.318 32.500 -0.180 0.000 1.226 138 K HN 0.385 nan 8.250 nan 0.000 0.437 139 I N 2.064 122.593 120.570 -0.068 0.000 2.466 139 I HA 0.389 4.560 4.170 0.000 0.000 0.289 139 I C -1.532 174.560 176.117 -0.042 0.000 1.026 139 I CA -0.960 60.309 61.300 -0.051 0.000 1.078 139 I CB 0.932 38.912 38.000 -0.033 0.000 1.249 139 I HN 0.454 nan 8.210 nan 0.000 0.429 140 I N 7.219 127.760 120.570 -0.049 0.000 2.436 140 I HA 0.375 4.546 4.170 0.000 0.000 0.289 140 I C -0.806 175.399 176.117 0.146 0.000 1.010 140 I CA -0.645 60.655 61.300 0.000 0.000 1.098 140 I CB 1.168 39.085 38.000 -0.137 0.000 1.266 140 I HN 0.548 nan 8.210 nan 0.000 0.434 141 C N 6.255 125.643 119.300 0.146 0.000 2.364 141 C HA 0.522 4.982 4.460 0.000 0.000 0.324 141 C C -0.208 174.883 174.990 0.169 0.000 1.234 141 C CA -0.560 58.575 59.018 0.195 0.000 1.417 141 C CB 0.425 28.230 27.740 0.109 0.000 2.101 141 C HN 0.501 nan 8.230 nan 0.000 0.466 142 F N 3.102 123.125 119.950 0.122 0.000 2.309 142 F HA 0.403 4.930 4.527 0.000 0.000 0.366 142 F C 0.747 176.508 175.800 -0.065 0.000 1.104 142 F CA 0.051 58.113 58.000 0.104 0.000 1.179 142 F CB 0.446 39.567 39.000 0.201 0.000 1.437 142 F HN 0.505 nan 8.300 nan 0.000 0.528 143 E N 4.401 124.647 120.200 0.077 0.000 2.256 143 E HA 0.429 4.779 4.350 0.000 0.000 0.267 143 E C -2.614 173.984 176.600 -0.003 0.000 0.892 143 E CA -2.020 54.374 56.400 -0.011 0.000 0.775 143 E CB 2.318 32.007 29.700 -0.019 0.000 1.207 143 E HN 0.134 nan 8.360 nan 0.000 0.420 144 P HA 0.175 nan 4.420 nan 0.000 0.278 144 P C -0.580 176.753 177.300 0.054 0.000 1.266 144 P CA -0.233 62.898 63.100 0.052 0.000 0.807 144 P CB 1.290 33.062 31.700 0.119 0.000 1.094 145 H N 0.551 119.643 119.070 0.038 0.000 2.607 145 H HA 0.123 4.679 4.556 0.000 0.000 0.248 145 H C 0.256 175.693 175.328 0.181 0.000 1.355 145 H CA -0.476 55.586 56.048 0.022 0.000 1.524 145 H CB 0.135 29.917 29.762 0.034 0.000 1.563 145 H HN 0.311 nan 8.280 nan 0.000 0.509 146 W N 2.401 123.574 121.300 -0.211 0.000 2.290 146 W HA -0.279 4.381 4.660 0.000 0.000 0.318 146 W C 2.091 178.542 176.519 -0.113 0.000 1.248 146 W CA 0.879 58.080 57.345 -0.241 0.000 1.263 146 W CB -0.913 28.141 29.460 -0.676 0.000 1.147 146 W HN 0.556 nan 8.180 nan 0.000 0.494 147 I N 1.155 121.735 120.570 0.016 0.000 2.163 147 I HA -0.306 3.864 4.170 0.000 0.000 0.243 147 I C 2.695 178.838 176.117 0.043 0.000 1.085 147 I CA 2.426 63.784 61.300 0.097 0.000 1.347 147 I CB -1.018 36.993 38.000 0.019 0.000 1.044 147 I HN -0.022 nan 8.210 nan 0.000 0.408 148 S N 0.289 115.940 115.700 -0.081 0.000 2.423 148 S HA -0.114 4.357 4.470 0.000 0.000 0.231 148 S C 1.383 176.087 174.600 0.175 0.000 1.014 148 S CA 0.350 58.639 58.200 0.149 0.000 0.965 148 S CB -0.979 62.444 63.200 0.372 0.000 0.785 148 S HN 0.639 nan 8.310 nan 0.000 0.495 152 S N 0.861 116.668 115.700 0.179 0.000 2.704 152 S HA 0.499 4.970 4.470 0.000 0.000 0.241 152 S C -0.902 173.743 174.600 0.075 0.000 1.264 152 S CA -0.001 58.259 58.200 0.100 0.000 1.236 152 S CB -0.758 62.466 63.200 0.040 0.000 0.928 152 S HN 0.418 nan 8.310 nan 0.000 0.492 153 Y N 1.060 121.450 120.300 0.149 0.000 2.446 153 Y HA 0.625 5.175 4.550 0.000 0.000 0.345 153 Y C -0.301 175.687 175.900 0.146 0.000 0.984 153 Y CA -1.141 57.064 58.100 0.176 0.000 1.058 153 Y CB 1.425 39.967 38.460 0.136 0.000 1.220 153 Y HN 0.099 nan 8.280 nan 0.000 0.455 154 L N 5.775 127.210 121.223 0.353 0.000 2.528 154 L HA 0.477 4.817 4.340 0.000 0.000 0.267 154 L C -2.110 174.901 176.870 0.235 0.000 0.961 154 L CA -0.495 54.495 54.840 0.251 0.000 0.866 154 L CB 1.655 43.794 42.059 0.134 0.000 1.248 154 L HN 0.699 nan 8.230 nan 0.000 0.404 155 L N 4.660 126.006 121.223 0.205 0.000 2.345 155 L HA 0.337 4.677 4.340 0.000 0.000 0.274 155 L C -0.490 176.402 176.870 0.036 0.000 0.999 155 L CA -0.543 54.313 54.840 0.027 0.000 0.849 155 L CB 1.669 43.523 42.059 -0.341 0.000 1.220 155 L HN 0.646 nan 8.230 nan 0.000 0.422 156 D N 3.219 123.647 120.400 0.047 0.000 2.487 156 D HA 0.300 4.940 4.640 0.000 0.000 0.243 156 D C 1.095 177.406 176.300 0.018 0.000 1.154 156 D CA 1.847 55.874 54.000 0.045 0.000 0.876 156 D CB 0.946 41.783 40.800 0.061 0.000 1.161 156 D HN 0.831 nan 8.370 nan 0.000 0.478 157 G N 3.054 111.871 108.800 0.028 0.000 2.213 157 G HA2 -0.185 3.775 3.960 0.000 0.000 0.226 157 G HA3 -0.185 3.775 3.960 0.000 0.000 0.226 157 G C 0.034 174.948 174.900 0.023 0.000 0.992 157 G CA 0.014 45.126 45.100 0.020 0.000 0.632 157 G HN 0.548 nan 8.290 nan 0.000 0.511 158 E N 0.263 120.485 120.200 0.037 0.000 2.317 158 E HA 0.439 4.789 4.350 0.000 0.000 0.270 158 E C -0.462 176.228 176.600 0.151 0.000 0.885 158 E CA -0.775 55.672 56.400 0.078 0.000 0.760 158 E CB 1.652 31.374 29.700 0.036 0.000 1.227 158 E HN 0.332 nan 8.360 nan 0.000 0.434 159 K N 1.625 122.100 120.400 0.125 0.000 2.249 159 K HA 0.104 4.424 4.320 0.000 0.000 0.280 159 K C 1.157 177.788 176.600 0.051 0.000 1.033 159 K CA -0.121 56.211 56.287 0.076 0.000 0.946 159 K CB 1.343 33.857 32.500 0.024 0.000 1.005 159 K HN 0.491 nan 8.250 nan 0.000 0.469 160 Q N 1.667 121.426 119.800 -0.069 0.000 2.112 160 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 160 Q C 1.659 177.315 176.000 -0.572 0.000 0.987 160 Q CA 2.477 58.004 55.803 -0.460 0.000 0.858 160 Q CB -0.005 28.555 28.738 -0.298 0.000 0.905 160 Q HN 0.788 nan 8.270 nan 0.000 0.420 161 S N -0.217 115.322 115.700 -0.269 0.000 2.465 161 S HA -0.142 4.329 4.470 0.000 0.000 0.241 161 S C 1.451 175.949 174.600 -0.170 0.000 1.000 161 S CA 0.995 59.071 58.200 -0.207 0.000 0.964 161 S CB -0.151 62.982 63.200 -0.111 0.000 0.763 161 S HN 0.357 nan 8.310 nan 0.000 0.512 162 E N 1.336 121.468 120.200 -0.115 0.000 2.107 162 E HA -0.010 4.341 4.350 0.000 0.000 0.191 162 E C 1.488 178.106 176.600 0.031 0.000 0.982 162 E CA 1.157 57.557 56.400 -0.000 0.000 0.809 162 E CB -0.258 29.503 29.700 0.101 0.000 0.756 162 E HN 0.964 nan 8.360 nan 0.000 0.459 163 F N -1.394 118.458 119.950 -0.163 0.000 2.706 163 F HA 0.453 4.980 4.527 0.000 0.000 0.313 163 F C 0.416 176.076 175.800 -0.233 0.000 1.096 163 F CA -0.439 57.438 58.000 -0.206 0.000 1.219 163 F CB 0.579 39.378 39.000 -0.336 0.000 1.051 163 F HN -0.282 nan 8.300 nan 0.000 0.568 164 I N 2.668 122.870 120.570 -0.614 0.000 2.563 164 I HA 0.186 4.356 4.170 0.000 0.000 0.285 164 I C -1.004 174.941 176.117 -0.287 0.000 1.123 164 I CA -0.645 60.380 61.300 -0.458 0.000 1.059 164 I CB 1.812 39.428 38.000 -0.640 0.000 1.229 164 I HN -0.029 nan 8.210 nan 0.000 0.442 165 Q N 6.626 126.324 119.800 -0.170 0.000 2.566 165 Q HA 0.321 4.662 4.340 0.000 0.000 0.221 165 Q C 1.088 177.019 176.000 -0.116 0.000 1.195 165 Q CA -0.190 55.539 55.803 -0.124 0.000 0.967 165 Q CB 1.445 30.132 28.738 -0.084 0.000 1.337 165 Q HN 0.766 nan 8.270 nan 0.000 0.553 166 L N 0.420 121.578 121.223 -0.109 0.000 2.081 166 L HA -0.237 4.103 4.340 0.000 0.000 0.212 166 L C 1.990 178.815 176.870 -0.075 0.000 1.080 166 L CA 1.637 56.431 54.840 -0.076 0.000 0.754 166 L CB -0.380 41.649 42.059 -0.049 0.000 0.893 166 L HN 0.642 nan 8.230 nan 0.000 0.433 167 G N -0.559 108.200 108.800 -0.068 0.000 2.433 167 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 167 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 167 G C 1.566 176.418 174.900 -0.081 0.000 1.186 167 G CA 0.971 46.037 45.100 -0.058 0.000 0.779 167 G HN 0.211 nan 8.290 nan 0.000 0.543 168 V N 0.717 120.576 119.914 -0.093 0.000 2.295 168 V HA -0.119 4.001 4.120 0.000 0.000 0.246 168 V C 2.845 178.818 176.094 -0.202 0.000 1.049 168 V CA 1.237 63.471 62.300 -0.110 0.000 1.024 168 V CB -0.522 31.251 31.823 -0.084 0.000 0.648 168 V HN 0.205 nan 8.190 nan 0.000 0.447 169 L N -0.110 120.949 121.223 -0.273 0.000 2.079 169 L HA -0.208 4.132 4.340 0.000 0.000 0.210 169 L C 2.539 179.033 176.870 -0.627 0.000 1.081 169 L CA 1.978 56.466 54.840 -0.587 0.000 0.752 169 L CB -1.217 40.567 42.059 -0.458 0.000 0.896 169 L HN 0.481 nan 8.230 nan 0.000 0.433 170 Q N -0.848 118.804 119.800 -0.246 0.000 2.084 170 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 170 Q C 2.113 178.076 176.000 -0.062 0.000 0.978 170 Q CA 1.672 57.427 55.803 -0.080 0.000 0.844 170 Q CB 0.136 28.864 28.738 -0.017 0.000 0.898 170 Q HN 0.194 nan 8.270 nan 0.000 0.426 171 K N 0.099 120.445 120.400 -0.091 0.000 2.062 171 K HA -0.088 4.232 4.320 0.000 0.000 0.205 171 K C 1.838 178.407 176.600 -0.051 0.000 1.051 171 K CA 0.740 56.998 56.287 -0.047 0.000 0.941 171 K CB -0.407 32.067 32.500 -0.044 0.000 0.719 171 K HN 0.177 nan 8.250 nan 0.000 0.440 172 L N 0.052 121.188 121.223 -0.145 0.000 1.970 172 L HA -0.145 4.196 4.340 0.000 0.000 0.212 172 L C 1.731 178.631 176.870 0.049 0.000 1.071 172 L CA 1.870 56.639 54.840 -0.119 0.000 0.751 172 L CB -0.695 41.202 42.059 -0.270 0.000 0.889 172 L HN 0.092 nan 8.230 nan 0.000 0.432 173 F N 0.410 120.422 119.950 0.102 0.000 2.161 173 F HA -0.159 4.368 4.527 0.000 0.000 0.300 173 F C 2.554 178.395 175.800 0.069 0.000 1.089 173 F CA 1.275 59.355 58.000 0.133 0.000 1.282 173 F CB -1.193 37.914 39.000 0.178 0.000 1.010 173 F HN 0.287 nan 8.300 nan 0.000 0.485 174 E N -0.261 120.064 120.200 0.208 0.000 2.150 174 E HA -0.130 4.220 4.350 0.000 0.000 0.193 174 E C 2.318 178.974 176.600 0.093 0.000 0.985 174 E CA 1.329 57.803 56.400 0.123 0.000 0.814 174 E CB -0.167 29.581 29.700 0.080 0.000 0.752 174 E HN 0.283 nan 8.360 nan 0.000 0.466 175 S N 1.213 116.965 115.700 0.087 0.000 2.345 175 S HA -0.147 4.323 4.470 0.000 0.000 0.220 175 S C 1.499 176.146 174.600 0.077 0.000 1.031 175 S CA 1.079 59.318 58.200 0.065 0.000 0.996 175 S CB -0.293 62.935 63.200 0.048 0.000 0.882 175 S HN 0.250 nan 8.310 nan 0.000 0.445 176 D N 1.488 121.958 120.400 0.116 0.000 2.133 176 D HA -0.114 4.527 4.640 0.000 0.000 0.192 176 D C 1.996 178.340 176.300 0.074 0.000 1.001 176 D CA 1.588 55.656 54.000 0.114 0.000 0.844 176 D CB -0.765 40.148 40.800 0.188 0.000 0.944 176 D HN 0.348 nan 8.370 nan 0.000 0.447 177 T N 1.315 115.909 114.554 0.068 0.000 2.746 177 T HA -0.144 4.206 4.350 0.000 0.000 0.267 177 T C 1.883 176.600 174.700 0.028 0.000 1.039 177 T CA 0.865 62.983 62.100 0.030 0.000 1.142 177 T CB -0.103 68.781 68.868 0.026 0.000 0.866 177 T HN 0.112 nan 8.240 nan 0.000 0.444 178 Q N 0.721 120.544 119.800 0.038 0.000 2.181 178 Q HA -0.031 4.309 4.340 0.000 0.000 0.205 178 Q C 2.158 178.172 176.000 0.024 0.000 0.980 178 Q CA 1.280 57.100 55.803 0.029 0.000 0.862 178 Q CB -0.094 28.663 28.738 0.032 0.000 0.905 178 Q HN 0.570 nan 8.270 nan 0.000 0.429 179 R N 0.680 121.197 120.500 0.028 0.000 1.616 179 R HA 0.047 4.387 4.340 0.000 0.000 0.123 179 R C 1.874 178.184 176.300 0.017 0.000 1.531 179 R CA 0.528 56.642 56.100 0.023 0.000 1.791 179 R CB -0.695 29.622 30.300 0.029 0.000 0.943 179 R HN 0.311 nan 8.270 nan 0.000 0.574 180 N N 0.673 119.385 118.700 0.020 0.000 2.242 180 N HA -0.184 4.556 4.740 0.000 0.000 0.191 180 N C 1.246 176.756 175.510 -0.001 0.000 1.005 180 N CA 1.769 54.827 53.050 0.012 0.000 0.877 180 N CB -0.206 38.294 38.487 0.022 0.000 0.983 180 N HN 0.731 nan 8.380 nan 0.000 0.439 181 G N -0.278 108.520 108.800 -0.003 0.000 2.232 181 G HA2 -0.264 3.697 3.960 0.000 0.000 0.226 181 G HA3 -0.264 3.697 3.960 0.000 0.000 0.226 181 G C -0.063 174.813 174.900 -0.039 0.000 0.996 181 G CA 0.132 45.220 45.100 -0.019 0.000 0.626 181 G HN 0.400 nan 8.290 nan 0.000 0.509 182 K N 1.482 121.860 120.400 -0.037 0.000 2.451 182 K HA 0.467 4.787 4.320 0.000 0.000 0.280 182 K C -0.488 176.037 176.600 -0.126 0.000 1.020 182 K CA 0.167 56.408 56.287 -0.077 0.000 1.008 182 K CB 0.772 33.255 32.500 -0.028 0.000 0.917 182 K HN 0.202 nan 8.250 nan 0.000 0.478 183 D N 1.701 121.977 120.400 -0.207 0.000 2.453 183 D HA 0.254 4.894 4.640 0.000 0.000 0.238 183 D C 0.794 176.791 176.300 -0.505 0.000 1.088 183 D CA -0.436 53.414 54.000 -0.249 0.000 0.854 183 D CB 1.203 41.927 40.800 -0.128 0.000 1.076 183 D HN 0.556 nan 8.370 nan 0.000 0.533 184 G N 2.850 111.172 108.800 -0.796 0.000 2.679 184 G HA2 -0.156 3.804 3.960 0.000 0.000 0.212 184 G HA3 -0.156 3.804 3.960 0.000 0.000 0.212 184 G C 0.905 175.209 174.900 -0.993 0.000 1.137 184 G CA 0.027 44.135 45.100 -1.654 0.000 0.787 184 G HN 0.417 nan 8.290 nan 0.000 0.534 185 N N 0.087 118.527 118.700 -0.433 0.000 2.282 185 N HA 0.156 4.896 4.740 0.000 0.000 0.240 185 N C 1.327 176.842 175.510 0.008 0.000 1.182 185 N CA -0.304 52.698 53.050 -0.079 0.000 0.874 185 N CB 0.821 39.331 38.487 0.038 0.000 1.126 185 N HN 0.285 nan 8.380 nan 0.000 0.516 186 I N 0.581 121.072 120.570 -0.132 0.000 2.567 186 I HA -0.080 4.091 4.170 0.000 0.000 0.257 186 I C 1.303 177.386 176.117 -0.056 0.000 1.184 186 I CA 0.251 61.510 61.300 -0.069 0.000 1.451 186 I CB -0.076 37.876 38.000 -0.081 0.000 1.089 186 I HN 0.027 nan 8.210 nan 0.000 0.441 190 I N 2.073 122.546 120.570 -0.161 0.000 2.185 190 I HA -0.190 3.980 4.170 0.000 0.000 0.246 190 I C -1.036 175.031 176.117 -0.083 0.000 1.088 190 I CA 1.841 63.122 61.300 -0.031 0.000 1.347 190 I CB -1.761 36.234 38.000 -0.008 0.000 1.041 190 I HN 0.066 nan 8.210 nan 0.000 0.415 191 P HA -0.123 nan 4.420 nan 0.000 0.215 191 P C 2.213 179.433 177.300 -0.133 0.000 1.153 191 P CA 1.441 64.458 63.100 -0.138 0.000 0.853 191 P CB 0.040 31.647 31.700 -0.156 0.000 0.788 192 I N -2.499 117.947 120.570 -0.206 0.000 2.179 192 I HA -0.273 3.897 4.170 0.000 0.000 0.242 192 I C 2.238 178.289 176.117 -0.110 0.000 1.088 192 I CA 1.570 62.747 61.300 -0.205 0.000 1.357 192 I CB -0.842 36.966 38.000 -0.321 0.000 1.051 192 I HN -0.066 nan 8.210 nan 0.000 0.409 193 Y N 0.313 120.575 120.300 -0.064 0.000 2.181 193 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 193 Y C 2.354 178.214 175.900 -0.067 0.000 1.146 193 Y CA 0.875 58.937 58.100 -0.063 0.000 1.164 193 Y CB -0.930 37.489 38.460 -0.068 0.000 0.982 193 Y HN 0.069 nan 8.280 nan 0.000 0.515 194 L N -0.862 120.411 121.223 0.084 0.000 2.083 194 L HA -0.196 4.144 4.340 0.000 0.000 0.209 194 L C 2.684 179.549 176.870 -0.008 0.000 1.083 194 L CA 1.774 56.622 54.840 0.013 0.000 0.752 194 L CB -1.263 40.783 42.059 -0.022 0.000 0.899 194 L HN 0.211 nan 8.230 nan 0.000 0.433 195 S N -0.717 114.973 115.700 -0.017 0.000 2.345 195 S HA -0.186 4.284 4.470 0.000 0.000 0.220 195 S C 1.825 176.420 174.600 -0.008 0.000 1.031 195 S CA 1.336 59.521 58.200 -0.024 0.000 0.996 195 S CB -0.129 63.047 63.200 -0.040 0.000 0.882 195 S HN 0.568 nan 8.310 nan 0.000 0.445 196 E N 0.605 120.812 120.200 0.011 0.000 2.209 196 E HA -0.097 4.253 4.350 0.000 0.000 0.196 196 E C 1.688 178.293 176.600 0.007 0.000 0.993 196 E CA 0.950 57.361 56.400 0.019 0.000 0.819 196 E CB -0.259 29.471 29.700 0.051 0.000 0.745 196 E HN 0.502 nan 8.360 nan 0.000 0.477 197 L N -0.203 121.021 121.223 0.001 0.000 2.599 197 L HA 0.126 4.466 4.340 0.000 0.000 0.230 197 L C 1.311 178.166 176.870 -0.025 0.000 1.141 197 L CA 0.312 55.138 54.840 -0.023 0.000 0.877 197 L CB -0.037 41.994 42.059 -0.047 0.000 1.009 197 L HN 0.299 nan 8.230 nan 0.000 0.447 198 G N 0.001 108.791 108.800 -0.016 0.000 2.143 198 G HA2 -0.249 3.712 3.960 0.000 0.000 0.249 198 G HA3 -0.249 3.712 3.960 0.000 0.000 0.249 198 G C 0.285 175.175 174.900 -0.018 0.000 0.981 198 G CA 0.080 45.172 45.100 -0.014 0.000 0.665 198 G HN 0.107 nan 8.290 nan 0.000 0.528 199 V N 1.164 121.063 119.914 -0.024 0.000 2.843 199 V HA 0.396 4.516 4.120 0.000 0.000 0.305 199 V C 0.683 176.764 176.094 -0.021 0.000 1.065 199 V CA 0.015 62.300 62.300 -0.025 0.000 1.116 199 V CB 1.350 33.155 31.823 -0.031 0.000 0.968 199 V HN 0.274 nan 8.190 nan 0.000 0.487 200 K N 2.703 123.094 120.400 -0.014 0.000 2.166 200 K HA 0.404 4.724 4.320 0.000 0.000 0.245 200 K C 0.295 176.891 176.600 -0.006 0.000 0.967 200 K CA -0.848 55.433 56.287 -0.010 0.000 0.863 200 K CB 0.742 33.241 32.500 -0.002 0.000 1.107 200 K HN 0.695 nan 8.250 nan 0.000 0.436 201 N N 0.674 119.370 118.700 -0.007 0.000 2.725 201 N HA -0.213 4.527 4.740 0.000 0.000 0.251 201 N C -0.400 175.090 175.510 -0.032 0.000 1.031 201 N CA 0.585 53.636 53.050 0.002 0.000 0.720 201 N CB -1.380 37.132 38.487 0.041 0.000 0.930 201 N HN 0.524 nan 8.380 nan 0.000 0.543 202 I N 0.429 120.952 120.570 -0.078 0.000 2.692 202 I HA 0.073 4.243 4.170 0.000 0.000 0.284 202 I C 0.811 176.775 176.117 -0.254 0.000 1.159 202 I CA 0.608 61.812 61.300 -0.160 0.000 1.423 202 I CB 0.612 38.535 38.000 -0.129 0.000 1.380 202 I HN 0.154 nan 8.210 nan 0.000 0.580 203 E N 5.118 125.010 120.200 -0.512 0.000 2.363 203 E HA 0.402 4.753 4.350 0.000 0.000 0.281 203 E C -2.042 174.105 176.600 -0.755 0.000 0.953 203 E CA -0.719 55.330 56.400 -0.586 0.000 0.778 203 E CB 2.233 31.596 29.700 -0.562 0.000 1.220 203 E HN 0.702 nan 8.360 nan 0.000 0.431 204 C N 3.946 123.027 119.300 -0.366 0.000 2.507 204 C HA 0.752 5.212 4.460 0.000 0.000 0.319 204 C C -1.080 173.889 174.990 -0.035 0.000 1.208 204 C CA -0.331 58.560 59.018 -0.213 0.000 1.619 204 C CB 0.580 28.229 27.740 -0.152 0.000 2.230 204 C HN 0.770 nan 8.230 nan 0.000 0.492 205 R N 3.746 124.301 120.500 0.093 0.000 2.771 205 R HA 0.692 5.032 4.340 0.000 0.000 0.274 205 R C -1.533 174.849 176.300 0.137 0.000 0.987 205 R CA -0.672 55.533 56.100 0.175 0.000 0.908 205 R CB 2.053 32.563 30.300 0.351 0.000 1.213 205 R HN 0.560 nan 8.270 nan 0.000 0.468 206 V N 1.118 121.090 119.914 0.096 0.000 2.472 206 V HA 0.185 4.305 4.120 0.000 0.000 0.290 206 V C 0.625 176.706 176.094 -0.021 0.000 1.037 206 V CA -0.620 61.706 62.300 0.044 0.000 0.908 206 V CB 1.645 33.469 31.823 0.002 0.000 0.985 206 V HN 0.797 nan 8.190 nan 0.000 0.454 207 S N 2.387 118.097 115.700 0.016 0.000 2.537 207 S HA -0.011 4.460 4.470 0.000 0.000 0.286 207 S C 1.111 175.525 174.600 -0.311 0.000 1.299 207 S CA -0.171 57.962 58.200 -0.111 0.000 1.067 207 S CB 0.261 63.558 63.200 0.161 0.000 0.864 207 S HN 0.964 nan 8.310 nan 0.000 0.494 208 D N 3.176 123.187 120.400 -0.649 0.000 2.378 208 D HA -0.033 4.607 4.640 0.000 0.000 0.227 208 D C 0.410 176.575 176.300 -0.225 0.000 1.012 208 D CA 0.120 53.882 54.000 -0.398 0.000 0.905 208 D CB -0.157 40.384 40.800 -0.433 0.000 0.895 208 D HN 0.337 nan 8.370 nan 0.000 0.532 209 K N 0.403 120.691 120.400 -0.187 0.000 2.451 209 K HA 0.222 4.542 4.320 0.000 0.000 0.280 209 K C -1.074 175.429 176.600 -0.163 0.000 1.020 209 K CA -0.115 56.093 56.287 -0.132 0.000 1.008 209 K CB 0.678 33.107 32.500 -0.118 0.000 0.917 209 K HN -0.085 nan 8.250 nan 0.000 0.478 210 V N 5.047 124.887 119.914 -0.124 0.000 2.567 210 V HA 0.243 4.363 4.120 0.000 0.000 0.298 210 V C -0.905 175.157 176.094 -0.054 0.000 1.047 210 V CA -1.080 61.148 62.300 -0.120 0.000 0.880 210 V CB 1.760 33.528 31.823 -0.093 0.000 1.009 210 V HN 0.856 nan 8.190 nan 0.000 0.429 211 N N 3.922 122.589 118.700 -0.056 0.000 2.499 211 N HA 0.572 5.312 4.740 0.000 0.000 0.281 211 N C -1.084 174.541 175.510 0.191 0.000 1.098 211 N CA -0.327 52.752 53.050 0.050 0.000 0.979 211 N CB 1.128 39.642 38.487 0.044 0.000 1.121 211 N HN 0.602 nan 8.380 nan 0.000 0.466 212 F N 3.075 123.028 119.950 0.006 0.000 2.610 212 F HA 0.403 4.931 4.527 0.000 0.000 0.355 212 F C -1.449 174.363 175.800 0.020 0.000 1.140 212 F CA -1.582 56.427 58.000 0.015 0.000 1.037 212 F CB 0.508 39.505 39.000 -0.005 0.000 1.287 212 F HN 0.288 nan 8.300 nan 0.000 0.457 213 L N 6.345 127.608 121.223 0.067 0.000 2.363 213 L HA 0.311 4.651 4.340 0.000 0.000 0.286 213 L C -0.270 176.361 176.870 -0.399 0.000 1.106 213 L CA 0.272 55.039 54.840 -0.120 0.000 0.859 213 L CB -0.238 41.853 42.059 0.053 0.000 1.223 213 L HN 0.469 nan 8.230 nan 0.000 0.446 214 D N 2.197 122.120 120.400 -0.796 0.000 2.365 214 D HA 0.019 4.659 4.640 0.000 0.000 0.237 214 D C 1.089 177.136 176.300 -0.421 0.000 1.190 214 D CA 0.262 53.709 54.000 -0.923 0.000 0.867 214 D CB 1.492 41.644 40.800 -1.081 0.000 1.050 214 D HN 0.596 nan 8.370 nan 0.000 0.491 215 S N 3.529 119.094 115.700 -0.225 0.000 2.465 215 S HA -0.092 4.378 4.470 0.000 0.000 0.241 215 S C 0.854 175.369 174.600 -0.142 0.000 1.000 215 S CA 0.553 58.683 58.200 -0.115 0.000 0.964 215 S CB -0.072 63.127 63.200 -0.002 0.000 0.763 215 S HN 0.489 nan 8.310 nan 0.000 0.512 219 H N 1.388 120.446 119.070 -0.019 0.000 3.017 219 H HA 0.181 4.737 4.556 0.000 0.000 0.346 219 H C 0.023 175.338 175.328 -0.023 0.000 1.286 219 H CA -0.474 55.565 56.048 -0.016 0.000 1.120 219 H CB 1.533 31.275 29.762 -0.034 0.000 1.860 219 H HN 0.238 nan 8.280 nan 0.000 0.542 220 N N 0.889 119.431 118.700 -0.263 0.000 2.289 220 N HA -0.134 4.606 4.740 0.000 0.000 0.184 220 N C 0.707 176.303 175.510 0.143 0.000 1.016 220 N CA 1.052 54.070 53.050 -0.053 0.000 0.872 220 N CB 0.043 38.446 38.487 -0.140 0.000 0.973 220 N HN 0.520 nan 8.380 nan 0.000 0.433 221 D N 0.579 121.233 120.400 0.422 0.000 2.144 221 D HA -0.126 4.514 4.640 0.000 0.000 0.199 221 D C 1.862 178.210 176.300 0.080 0.000 0.984 221 D CA 0.807 54.919 54.000 0.187 0.000 0.834 221 D CB -0.011 40.829 40.800 0.065 0.000 0.955 221 D HN 0.162 nan 8.370 nan 0.000 0.465 222 K N 0.847 121.283 120.400 0.061 0.000 2.057 222 K HA -0.090 4.230 4.320 0.000 0.000 0.206 222 K C 1.517 178.131 176.600 0.023 0.000 1.050 222 K CA 0.732 57.011 56.287 -0.014 0.000 0.935 222 K CB -0.071 32.379 32.500 -0.083 0.000 0.715 222 K HN 0.046 nan 8.250 nan 0.000 0.439 223 N N 1.779 120.499 118.700 0.032 0.000 2.084 223 N HA -0.146 4.594 4.740 0.000 0.000 0.190 223 N C 1.373 176.936 175.510 0.088 0.000 1.030 223 N CA 1.297 54.377 53.050 0.051 0.000 0.849 223 N CB -0.509 37.990 38.487 0.020 0.000 1.012 223 N HN 0.241 nan 8.380 nan 0.000 0.423 224 D N 0.776 121.213 120.400 0.062 0.000 2.144 224 D HA -0.113 4.528 4.640 0.000 0.000 0.199 224 D C 2.051 178.379 176.300 0.047 0.000 0.984 224 D CA 0.355 54.385 54.000 0.049 0.000 0.834 224 D CB -0.280 40.545 40.800 0.043 0.000 0.955 224 D HN 0.146 nan 8.370 nan 0.000 0.465 225 L N 0.009 121.265 121.223 0.054 0.000 2.017 225 L HA -0.182 4.158 4.340 0.000 0.000 0.208 225 L C 2.226 179.130 176.870 0.056 0.000 1.073 225 L CA 1.578 56.445 54.840 0.045 0.000 0.745 225 L CB -1.091 40.991 42.059 0.038 0.000 0.894 225 L HN -0.003 nan 8.230 nan 0.000 0.432 226 Y N 0.503 120.793 120.300 -0.017 0.000 2.151 226 Y HA -0.341 4.209 4.550 0.000 0.000 0.284 226 Y C 2.852 178.746 175.900 -0.010 0.000 1.166 226 Y CA 2.467 60.557 58.100 -0.017 0.000 1.163 226 Y CB -0.485 37.960 38.460 -0.026 0.000 0.974 226 Y HN 0.548 nan 8.280 nan 0.000 0.511 227 Q N -0.635 119.143 119.800 -0.036 0.000 2.084 227 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 227 Q C 2.273 178.198 176.000 -0.124 0.000 0.978 227 Q CA 2.228 57.976 55.803 -0.092 0.000 0.844 227 Q CB -0.246 28.493 28.738 0.002 0.000 0.898 227 Q HN 0.485 nan 8.270 nan 0.000 0.426 228 S N 0.582 116.238 115.700 -0.073 0.000 2.368 228 S HA -0.130 4.340 4.470 0.000 0.000 0.225 228 S C 1.805 176.359 174.600 -0.076 0.000 1.030 228 S CA 0.947 59.115 58.200 -0.052 0.000 0.999 228 S CB -0.266 62.925 63.200 -0.016 0.000 0.844 228 S HN 0.268 nan 8.310 nan 0.000 0.459 229 L N 1.862 123.018 121.223 -0.112 0.000 2.042 229 L HA -0.089 4.251 4.340 0.000 0.000 0.210 229 L C 2.253 179.009 176.870 -0.189 0.000 1.076 229 L CA 1.709 56.477 54.840 -0.119 0.000 0.749 229 L CB -0.589 41.396 42.059 -0.123 0.000 0.893 229 L HN 0.120 nan 8.230 nan 0.000 0.432 230 K N -0.297 119.909 120.400 -0.323 0.000 2.103 230 K HA -0.090 4.231 4.320 0.000 0.000 0.204 230 K C 1.874 178.389 176.600 -0.141 0.000 1.052 230 K CA 0.957 57.075 56.287 -0.283 0.000 0.945 230 K CB -0.290 31.975 32.500 -0.392 0.000 0.722 230 K HN 0.479 nan 8.250 nan 0.000 0.443 231 E N 0.874 121.010 120.200 -0.107 0.000 2.409 231 E HA -0.123 4.227 4.350 0.000 0.000 0.198 231 E C 1.320 177.914 176.600 -0.010 0.000 1.024 231 E CA 0.457 56.828 56.400 -0.048 0.000 0.861 231 E CB 0.163 29.840 29.700 -0.039 0.000 0.788 231 E HN 0.219 nan 8.360 nan 0.000 0.521 232 E N -0.555 119.642 120.200 -0.005 0.000 2.442 232 E HA 0.008 4.358 4.350 0.000 0.000 0.195 232 E C 1.232 177.851 176.600 0.031 0.000 1.030 232 E CA 0.592 57.024 56.400 0.053 0.000 0.869 232 E CB 0.940 30.697 29.700 0.094 0.000 0.857 232 E HN 0.373 nan 8.360 nan 0.000 0.505 233 G N 1.312 110.098 108.800 -0.024 0.000 2.159 233 G HA2 -0.204 3.756 3.960 0.000 0.000 0.227 233 G HA3 -0.204 3.756 3.960 0.000 0.000 0.227 233 G C 0.321 175.168 174.900 -0.088 0.000 0.986 233 G CA -0.115 44.959 45.100 -0.042 0.000 0.651 233 G HN 0.141 nan 8.290 nan 0.000 0.523 234 I N 1.089 121.589 120.570 -0.117 0.000 2.668 234 I HA 0.345 4.515 4.170 0.000 0.000 0.285 234 I C 1.673 177.542 176.117 -0.413 0.000 1.168 234 I CA 1.358 62.532 61.300 -0.210 0.000 1.424 234 I CB -0.297 37.600 38.000 -0.172 0.000 1.377 234 I HN 1.540 nan 8.210 nan 0.000 0.560 235 A N 4.642 127.066 122.820 -0.660 0.000 2.791 235 A HA -0.107 4.213 4.320 0.000 0.000 0.292 235 A C 0.956 178.408 177.584 -0.219 0.000 1.487 235 A CA 0.692 52.214 52.037 -0.859 0.000 0.760 235 A CB -2.075 16.035 19.000 -1.483 0.000 1.031 235 A HN 1.111 nan 8.150 nan 0.000 0.503 236 G N -0.596 108.113 108.800 -0.151 0.000 2.572 236 G HA2 0.442 4.403 3.960 0.000 0.000 0.261 236 G HA3 0.442 4.403 3.960 0.000 0.000 0.261 236 G C -0.118 174.566 174.900 -0.359 0.000 1.197 236 G CA 0.299 45.328 45.100 -0.119 0.000 0.870 236 G HN 0.559 nan 8.290 nan 0.000 0.548 237 D N 0.683 120.620 120.400 -0.772 0.000 2.417 237 D HA 0.087 4.728 4.640 0.000 0.000 0.250 237 D C -0.579 175.417 176.300 -0.505 0.000 1.166 237 D CA -1.375 51.889 54.000 -1.227 0.000 0.881 237 D CB 1.669 41.781 40.800 -1.147 0.000 1.164 237 D HN 0.099 nan 8.370 nan 0.000 0.467 238 P HA 0.027 nan 4.420 nan 0.000 0.223 238 P C 0.811 178.118 177.300 0.013 0.000 1.151 238 P CA 0.728 63.713 63.100 -0.190 0.000 0.787 238 P CB 0.281 31.670 31.700 -0.517 0.000 0.788 239 G N 0.960 109.724 108.800 -0.059 0.000 2.584 239 G HA2 -0.246 3.714 3.960 0.000 0.000 0.229 239 G HA3 -0.246 3.714 3.960 0.000 0.000 0.229 239 G C -0.883 174.078 174.900 0.100 0.000 1.320 239 G CA -0.061 45.051 45.100 0.019 0.000 0.891 239 G HN 0.494 nan 8.290 nan 0.000 0.573 240 D N 0.303 120.744 120.400 0.068 0.000 2.520 240 D HA 0.203 4.843 4.640 0.000 0.000 0.243 240 D C 1.572 177.857 176.300 -0.024 0.000 1.160 240 D CA 1.006 55.024 54.000 0.030 0.000 0.877 240 D CB 0.761 41.574 40.800 0.022 0.000 1.150 240 D HN 0.705 nan 8.370 nan 0.000 0.494 241 K N 3.076 123.351 120.400 -0.209 0.000 2.009 241 K HA -0.296 4.024 4.320 0.000 0.000 0.210 241 K C 1.783 178.183 176.600 -0.334 0.000 1.049 241 K CA 1.541 57.406 56.287 -0.702 0.000 0.929 241 K CB -0.036 31.985 32.500 -0.798 0.000 0.714 241 K HN 0.678 nan 8.250 nan 0.000 0.440 242 Q N 0.421 120.128 119.800 -0.155 0.000 2.030 242 Q HA -0.248 4.093 4.340 0.000 0.000 0.204 242 Q C 2.210 178.208 176.000 -0.003 0.000 0.986 242 Q CA 1.936 57.706 55.803 -0.054 0.000 0.843 242 Q CB -0.012 28.713 28.738 -0.022 0.000 0.904 242 Q HN 0.441 nan 8.270 nan 0.000 0.420 243 Q N -0.670 119.139 119.800 0.014 0.000 2.096 243 Q HA -0.201 4.140 4.340 0.000 0.000 0.204 243 Q C 1.898 177.933 176.000 0.059 0.000 0.982 243 Q CA 1.568 57.392 55.803 0.035 0.000 0.850 243 Q CB -0.206 28.557 28.738 0.042 0.000 0.901 243 Q HN 0.401 nan 8.270 nan 0.000 0.422 244 F N 0.598 120.513 119.950 -0.057 0.000 2.051 244 F HA -0.259 4.268 4.527 0.000 0.000 0.296 244 F C 2.100 177.879 175.800 -0.034 0.000 1.122 244 F CA 1.395 59.383 58.000 -0.020 0.000 1.201 244 F CB -0.338 38.684 39.000 0.036 0.000 0.978 244 F HN -0.193 nan 8.300 nan 0.000 0.472 245 V N 0.753 120.775 119.914 0.180 0.000 2.287 245 V HA -0.334 3.787 4.120 0.000 0.000 0.248 245 V C 2.243 178.336 176.094 -0.003 0.000 1.053 245 V CA 2.399 64.737 62.300 0.064 0.000 1.027 245 V CB -0.948 30.873 31.823 -0.002 0.000 0.646 245 V HN 0.395 nan 8.190 nan 0.000 0.447 246 E N 0.006 120.213 120.200 0.012 0.000 2.038 246 E HA -0.274 4.076 4.350 0.000 0.000 0.195 246 E C 2.443 179.024 176.600 -0.033 0.000 1.000 246 E CA 1.437 57.841 56.400 0.008 0.000 0.803 246 E CB -0.298 29.411 29.700 0.015 0.000 0.750 246 E HN 0.450 nan 8.360 nan 0.000 0.448 247 R N 0.530 120.988 120.500 -0.070 0.000 2.103 247 R HA -0.192 4.148 4.340 0.000 0.000 0.242 247 R C 2.273 178.495 176.300 -0.130 0.000 1.142 247 R CA 1.082 57.123 56.100 -0.099 0.000 0.960 247 R CB -0.135 30.084 30.300 -0.135 0.000 0.858 247 R HN 0.093 nan 8.270 nan 0.000 0.439 248 L N 0.499 121.603 121.223 -0.199 0.000 2.072 248 L HA -0.068 4.272 4.340 0.000 0.000 0.205 248 L C 2.103 178.926 176.870 -0.078 0.000 1.079 248 L CA 1.408 56.140 54.840 -0.179 0.000 0.752 248 L CB -0.266 41.643 42.059 -0.250 0.000 0.906 248 L HN 0.213 nan 8.230 nan 0.000 0.436 249 I N -0.733 119.810 120.570 -0.044 0.000 2.264 249 I HA -0.318 3.852 4.170 0.000 0.000 0.248 249 I C 2.346 178.462 176.117 -0.002 0.000 1.111 249 I CA 1.221 62.520 61.300 -0.002 0.000 1.382 249 I CB -0.517 37.504 38.000 0.035 0.000 1.060 249 I HN 0.245 nan 8.210 nan 0.000 0.418 250 A N 0.469 123.282 122.820 -0.011 0.000 2.216 250 A HA -0.101 4.219 4.320 0.000 0.000 0.214 250 A C 2.154 179.737 177.584 -0.002 0.000 1.160 250 A CA 1.019 53.054 52.037 -0.004 0.000 0.725 250 A CB -0.485 18.511 19.000 -0.007 0.000 0.784 250 A HN 0.385 nan 8.150 nan 0.000 0.472 251 R N -1.807 118.688 120.500 -0.009 0.000 2.362 251 R HA 0.269 4.609 4.340 0.000 0.000 0.227 251 R C 1.126 177.433 176.300 0.011 0.000 0.905 251 R CA 0.586 56.690 56.100 0.006 0.000 1.067 251 R CB 0.309 30.611 30.300 0.003 0.000 1.078 251 R HN 0.581 nan 8.270 nan 0.000 0.516 252 G N 0.365 109.169 108.800 0.006 0.000 2.205 252 G HA2 -0.179 3.782 3.960 0.000 0.000 0.180 252 G HA3 -0.179 3.782 3.960 0.000 0.000 0.180 252 G C -0.012 174.890 174.900 0.004 0.000 1.004 252 G CA -0.658 44.447 45.100 0.009 0.000 0.670 252 G HN 0.053 nan 8.290 nan 0.000 0.496 253 L N 1.714 122.935 121.223 -0.004 0.000 2.416 253 L HA 0.671 5.012 4.340 0.000 0.000 0.262 253 L C 1.546 178.425 176.870 0.015 0.000 1.093 253 L CA -0.301 54.535 54.840 -0.006 0.000 0.801 253 L CB 1.238 43.281 42.059 -0.027 0.000 1.191 253 L HN 0.352 nan 8.230 nan 0.000 0.459 254 T N -2.959 111.610 114.554 0.025 0.000 2.810 254 T HA 0.070 4.420 4.350 0.000 0.000 0.277 254 T C 0.791 175.543 174.700 0.087 0.000 0.973 254 T CA -0.105 62.032 62.100 0.062 0.000 0.949 254 T CB 0.544 69.450 68.868 0.063 0.000 1.075 254 T HN 0.540 nan 8.240 nan 0.000 0.537 255 Y N 0.338 120.646 120.300 0.013 0.000 2.263 255 Y HA -0.014 4.537 4.550 0.000 0.000 0.292 255 Y C 2.082 178.001 175.900 0.031 0.000 1.130 255 Y CA 1.741 59.853 58.100 0.020 0.000 1.179 255 Y CB -0.343 38.125 38.460 0.013 0.000 0.998 255 Y HN 0.646 nan 8.280 nan 0.000 0.532 256 D N -0.038 120.411 120.400 0.082 0.000 2.097 256 D HA -0.184 4.457 4.640 0.000 0.000 0.197 256 D C 1.600 177.870 176.300 -0.050 0.000 0.984 256 D CA 1.550 55.552 54.000 0.004 0.000 0.826 256 D CB -0.476 40.371 40.800 0.078 0.000 0.973 256 D HN 0.555 nan 8.370 nan 0.000 0.460 257 N N 0.709 119.398 118.700 -0.019 0.000 2.120 257 N HA -0.134 4.606 4.740 0.000 0.000 0.188 257 N C 1.888 177.386 175.510 -0.020 0.000 1.024 257 N CA 1.033 54.071 53.050 -0.020 0.000 0.852 257 N CB 0.026 38.504 38.487 -0.015 0.000 1.003 257 N HN 0.057 nan 8.380 nan 0.000 0.424 258 A N 1.252 124.050 122.820 -0.038 0.000 1.933 258 A HA -0.098 4.223 4.320 0.000 0.000 0.218 258 A C 2.149 179.762 177.584 0.047 0.000 1.175 258 A CA 0.903 52.943 52.037 0.005 0.000 0.628 258 A CB -0.655 18.321 19.000 -0.040 0.000 0.814 258 A HN 0.263 nan 8.150 nan 0.000 0.444 259 L N -0.833 120.305 121.223 -0.142 0.000 2.027 259 L HA -0.156 4.184 4.340 0.000 0.000 0.206 259 L C 2.985 179.864 176.870 0.015 0.000 1.074 259 L CA 1.209 55.973 54.840 -0.128 0.000 0.745 259 L CB -0.402 41.457 42.059 -0.333 0.000 0.898 259 L HN 0.433 nan 8.230 nan 0.000 0.433 260 A N -0.750 122.064 122.820 -0.010 0.000 1.978 260 A HA -0.304 4.017 4.320 0.000 0.000 0.220 260 A C 2.087 179.684 177.584 0.022 0.000 1.170 260 A CA 1.939 53.978 52.037 0.003 0.000 0.636 260 A CB -0.511 18.483 19.000 -0.011 0.000 0.810 260 A HN 0.522 nan 8.150 nan 0.000 0.448 261 Q N -1.444 118.403 119.800 0.077 0.000 2.079 261 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 261 Q C 1.835 177.900 176.000 0.109 0.000 0.974 261 Q CA 2.139 58.025 55.803 0.139 0.000 0.840 261 Q CB -0.633 28.257 28.738 0.253 0.000 0.898 261 Q HN 0.699 nan 8.270 nan 0.000 0.430 262 Y N 1.186 121.462 120.300 -0.040 0.000 2.070 262 Y HA -0.195 4.355 4.550 0.000 0.000 0.280 262 Y C 1.804 177.516 175.900 -0.313 0.000 1.148 262 Y CA 2.394 60.180 58.100 -0.523 0.000 1.125 262 Y CB -0.275 37.940 38.460 -0.408 0.000 0.975 262 Y HN 0.252 nan 8.280 nan 0.000 0.492 263 E N -0.059 120.021 120.200 -0.199 0.000 2.160 263 E HA -0.237 4.113 4.350 0.000 0.000 0.195 263 E C 2.276 178.769 176.600 -0.178 0.000 0.991 263 E CA 0.903 57.178 56.400 -0.208 0.000 0.810 263 E CB -0.310 29.371 29.700 -0.032 0.000 0.742 263 E HN 0.608 nan 8.360 nan 0.000 0.466 264 A N 1.528 124.277 122.820 -0.118 0.000 1.855 264 A HA -0.207 4.114 4.320 0.000 0.000 0.215 264 A C 1.941 179.519 177.584 -0.011 0.000 1.191 264 A CA 1.228 53.239 52.037 -0.043 0.000 0.613 264 A CB -0.316 18.661 19.000 -0.038 0.000 0.829 264 A HN 0.134 nan 8.150 nan 0.000 0.442 265 E N -0.620 119.519 120.200 -0.101 0.000 2.153 265 E HA -0.179 4.171 4.350 0.000 0.000 0.194 265 E C 1.934 178.465 176.600 -0.115 0.000 0.988 265 E CA 1.142 57.502 56.400 -0.066 0.000 0.811 265 E CB -0.271 29.329 29.700 -0.168 0.000 0.746 265 E HN 0.495 nan 8.360 nan 0.000 0.466 266 L N 1.370 122.395 121.223 -0.331 0.000 2.017 266 L HA -0.164 4.176 4.340 0.000 0.000 0.208 266 L C 2.478 179.339 176.870 -0.016 0.000 1.073 266 L CA 1.670 56.348 54.840 -0.270 0.000 0.745 266 L CB -0.304 41.444 42.059 -0.519 0.000 0.894 266 L HN -0.106 nan 8.230 nan 0.000 0.432 267 R N -0.995 119.498 120.500 -0.012 0.000 2.083 267 R HA -0.237 4.103 4.340 0.000 0.000 0.237 267 R C 2.182 178.563 176.300 0.135 0.000 1.137 267 R CA 1.902 58.035 56.100 0.057 0.000 0.951 267 R CB -1.040 29.301 30.300 0.069 0.000 0.851 267 R HN 0.423 nan 8.270 nan 0.000 0.434 268 F N 0.285 120.226 119.950 -0.015 0.000 2.102 268 F HA -0.143 4.384 4.527 0.000 0.000 0.298 268 F C 1.875 177.641 175.800 -0.057 0.000 1.105 268 F CA 1.038 58.977 58.000 -0.101 0.000 1.239 268 F CB -1.143 37.850 39.000 -0.011 0.000 0.991 268 F HN 0.110 nan 8.300 nan 0.000 0.474 269 F N 1.403 121.321 119.950 -0.054 0.000 2.126 269 F HA -0.199 4.328 4.527 0.000 0.000 0.299 269 F C 2.212 177.972 175.800 -0.066 0.000 1.096 269 F CA 1.976 59.889 58.000 -0.145 0.000 1.255 269 F CB -0.576 38.340 39.000 -0.139 0.000 0.997 269 F HN -0.090 nan 8.300 nan 0.000 0.479 270 K N -0.534 119.795 120.400 -0.118 0.000 2.365 270 K HA 0.133 4.454 4.320 0.000 0.000 0.197 270 K C 2.060 178.608 176.600 -0.087 0.000 1.042 270 K CA 0.674 56.847 56.287 -0.191 0.000 0.987 270 K CB -0.120 32.341 32.500 -0.064 0.000 0.779 270 K HN 0.323 nan 8.250 nan 0.000 0.484 271 A N 0.907 123.709 122.820 -0.030 0.000 1.956 271 A HA 0.052 4.373 4.320 0.000 0.000 0.212 271 A C 0.772 178.319 177.584 -0.063 0.000 1.188 271 A CA 0.025 52.053 52.037 -0.015 0.000 0.675 271 A CB 0.026 18.985 19.000 -0.067 0.000 0.845 271 A HN 0.180 nan 8.150 nan 0.000 0.455 272 L N 1.719 122.903 121.223 -0.065 0.000 2.367 272 L HA 0.501 4.841 4.340 0.000 0.000 0.275 272 L C -0.361 176.482 176.870 -0.045 0.000 1.129 272 L CA 0.157 54.929 54.840 -0.113 0.000 0.839 272 L CB 0.175 42.184 42.059 -0.083 0.000 1.133 272 L HN 0.647 nan 8.230 nan 0.000 0.453 273 H N 1.944 121.027 119.070 0.021 0.000 2.948 273 H HA 0.309 4.866 4.556 0.000 0.000 0.315 273 H C 0.266 175.327 175.328 -0.445 0.000 1.360 273 H CA -0.876 55.102 56.048 -0.115 0.000 1.125 273 H CB 0.160 29.857 29.762 -0.109 0.000 1.844 273 H HN 0.395 nan 8.280 nan 0.000 0.529 274 L N 0.077 120.837 121.223 -0.771 0.000 2.137 274 L HA -0.157 4.184 4.340 0.000 0.000 0.213 274 L C 1.094 177.753 176.870 -0.351 0.000 1.085 274 L CA 2.119 56.425 54.840 -0.890 0.000 0.760 274 L CB -0.928 40.736 42.059 -0.659 0.000 0.893 274 L HN 0.760 nan 8.230 nan 0.000 0.434 275 H N -1.779 117.283 119.070 -0.013 0.000 2.548 275 H HA 0.259 4.815 4.556 0.000 0.000 0.265 275 H C 1.186 176.501 175.328 -0.022 0.000 0.969 275 H CA 0.268 56.348 56.048 0.053 0.000 1.155 275 H CB -0.204 29.649 29.762 0.151 0.000 1.394 275 H HN 0.271 nan 8.280 nan 0.000 0.570 276 S N -0.284 115.348 115.700 -0.113 0.000 2.596 276 S HA 0.239 4.709 4.470 0.000 0.000 0.260 276 S C 0.438 175.001 174.600 -0.062 0.000 1.336 276 S CA -0.479 57.608 58.200 -0.188 0.000 0.993 276 S CB 0.953 63.938 63.200 -0.358 0.000 0.923 276 S HN 0.178 nan 8.310 nan 0.000 0.567 277 S N 1.001 116.696 115.700 -0.008 0.000 2.566 277 S HA 0.563 5.033 4.470 0.000 0.000 0.324 277 S C -1.071 173.611 174.600 0.137 0.000 1.081 277 S CA -0.538 57.712 58.200 0.083 0.000 1.105 277 S CB 0.372 63.654 63.200 0.137 0.000 0.981 277 S HN 0.468 nan 8.310 nan 0.000 0.464 278 L N 5.179 126.519 121.223 0.196 0.000 2.386 278 L HA 0.763 5.104 4.340 0.000 0.000 0.271 278 L C -1.391 175.670 176.870 0.318 0.000 0.993 278 L CA -0.492 54.488 54.840 0.234 0.000 0.819 278 L CB 1.885 44.081 42.059 0.228 0.000 1.294 278 L HN 0.388 nan 8.230 nan 0.000 0.414 279 V N 4.751 124.821 119.914 0.260 0.000 2.444 279 V HA 0.461 4.581 4.120 0.000 0.000 0.294 279 V C -1.386 174.821 176.094 0.187 0.000 1.022 279 V CA -0.640 61.779 62.300 0.198 0.000 0.850 279 V CB 1.221 33.072 31.823 0.047 0.000 0.992 279 V HN 0.664 nan 8.190 nan 0.000 0.426 280 Y N 3.933 124.208 120.300 -0.043 0.000 2.373 280 Y HA 0.777 5.327 4.550 0.000 0.000 0.336 280 Y C -0.281 175.502 175.900 -0.194 0.000 0.979 280 Y CA -1.560 56.401 58.100 -0.231 0.000 1.080 280 Y CB 1.989 40.286 38.460 -0.271 0.000 1.190 280 Y HN 0.724 nan 8.280 nan 0.000 0.446 281 A N 8.669 131.259 122.820 -0.383 0.000 2.508 281 A HA 0.520 4.840 4.320 0.000 0.000 0.336 281 A C -2.279 174.990 177.584 -0.526 0.000 1.360 281 A CA -1.773 50.012 52.037 -0.420 0.000 0.841 281 A CB 0.514 19.403 19.000 -0.185 0.000 1.136 281 A HN 0.668 nan 8.150 nan 0.000 0.489 282 P HA -0.243 nan 4.420 nan 0.000 0.218 282 P C 0.634 177.905 177.300 -0.048 0.000 1.150 282 P CA 1.383 64.239 63.100 -0.406 0.000 0.841 282 P CB -0.028 31.548 31.700 -0.206 0.000 0.784 286 I N 3.148 123.725 120.570 0.012 0.000 2.330 286 I HA 0.344 4.515 4.170 0.000 0.000 0.286 286 I C -0.403 175.757 176.117 0.072 0.000 1.025 286 I CA -0.541 60.709 61.300 -0.084 0.000 1.197 286 I CB 1.742 39.673 38.000 -0.115 0.000 1.358 286 I HN 0.396 nan 8.210 nan 0.000 0.467 287 T N 6.624 121.195 114.554 0.029 0.000 2.823 287 T HA 0.732 5.083 4.350 0.000 0.000 0.279 287 T C -0.541 174.213 174.700 0.090 0.000 0.998 287 T CA -0.412 61.669 62.100 -0.031 0.000 0.994 287 T CB 1.161 69.983 68.868 -0.076 0.000 0.960 287 T HN 0.400 nan 8.240 nan 0.000 0.448 288 F N -0.664 119.275 119.950 -0.019 0.000 2.645 288 F HA 0.929 5.457 4.527 0.000 0.000 0.310 288 F C -0.126 175.645 175.800 -0.049 0.000 1.102 288 F CA -1.164 56.797 58.000 -0.065 0.000 0.952 288 F CB 1.215 40.142 39.000 -0.122 0.000 1.326 288 F HN 0.852 nan 8.300 nan 0.000 0.456 289 G N 0.079 108.948 108.800 0.115 0.000 2.645 289 G HA2 0.578 4.538 3.960 0.000 0.000 0.292 289 G HA3 0.578 4.538 3.960 0.000 0.000 0.292 289 G C -2.319 172.609 174.900 0.047 0.000 1.415 289 G CA -0.998 44.131 45.100 0.047 0.000 0.785 289 G HN 0.742 nan 8.290 nan 0.000 0.483 290 E N -0.289 119.927 120.200 0.026 0.000 2.227 290 E HA 0.416 4.766 4.350 0.000 0.000 0.268 290 E C -0.540 176.059 176.600 -0.000 0.000 0.907 290 E CA -0.895 55.512 56.400 0.012 0.000 0.786 290 E CB 2.425 32.138 29.700 0.022 0.000 1.191 290 E HN 0.177 nan 8.360 nan 0.000 0.411 291 I N 2.451 123.019 120.570 -0.004 0.000 2.337 291 I HA 0.030 4.201 4.170 0.000 0.000 0.291 291 I C 0.699 176.817 176.117 0.001 0.000 1.046 291 I CA -0.079 61.219 61.300 -0.003 0.000 1.324 291 I CB 0.129 38.129 38.000 0.001 0.000 1.409 291 I HN 0.679 nan 8.210 nan 0.000 0.494 292 E N 5.774 125.975 120.200 0.002 0.000 2.868 292 E HA -0.081 4.269 4.350 0.000 0.000 0.246 292 E C -0.115 176.487 176.600 0.005 0.000 0.962 292 E CA -0.141 56.261 56.400 0.003 0.000 0.955 292 E CB 0.465 30.167 29.700 0.003 0.000 0.903 292 E HN 0.734 nan 8.360 nan 0.000 0.524 293 C N 0.000 119.301 119.300 0.002 0.000 2.653 293 C HA 0.000 4.460 4.460 0.000 0.000 0.325 293 C CA 0.000 59.018 59.018 0.000 0.000 1.963 293 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 293 C HN 0.000 nan 8.230 nan 0.000 0.568