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 2f9k_1_F DATA FIRST_RESID 8 DATA SEQUENCE DVYAQEKQDF VQHFSQIVRV LTEDEMGHPE IGDAIARLKE VLEYNAIGGK DATA SEQUENCE YNRGLTVVVA FRELVEPRKQ DADSLQRAWT VGWCVELLQA FFLVADDIMD DATA SEQUENCE SSLTRRGQIC WYQKPGVGLD AINDANLLEA CIYRLLKLYC REQPYYLNLI DATA SEQUENCE ELFLQSSYQT EIGQTLDLLT APQGNVDLVR FTEKRYKSIV KYKTAFYSFY DATA SEQUENCE LPIAAAMYMA GIDGEKEHAN AKKILLEMGE FFQIQDDYLD LFGDPSVTGK DATA SEQUENCE IGTDIQDNKC SWLVVQCLQR ATPEQYQILK ENYGQKEAEK VARVKALYEE DATA SEQUENCE LDLPAVFLQY EEDSYSHIMA LIEQYAAPLP PAVFLGLARK IYK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.371 176.300 0.119 0.000 2.045 8 D CA 0.000 54.062 54.000 0.103 0.000 0.868 8 D CB 0.000 40.847 40.800 0.079 0.000 0.688 9 V N 0.635 120.630 119.914 0.136 0.000 2.594 9 V HA -0.088 4.032 4.120 0.001 0.000 0.253 9 V C 1.725 177.839 176.094 0.033 0.000 1.069 9 V CA 1.876 64.217 62.300 0.068 0.000 1.082 9 V CB -0.593 31.246 31.823 0.026 0.000 0.680 9 V HN 0.400 nan 8.190 nan 0.000 0.469 10 Y N 0.915 121.212 120.300 -0.006 0.000 2.133 10 Y HA -0.048 4.502 4.550 0.001 0.000 0.287 10 Y C 2.647 178.551 175.900 0.007 0.000 1.134 10 Y CA 1.881 59.970 58.100 -0.018 0.000 1.133 10 Y CB -1.148 37.296 38.460 -0.028 0.000 0.987 10 Y HN 0.289 nan 8.280 nan 0.000 0.502 11 A N 0.308 123.242 122.820 0.190 0.000 2.024 11 A HA -0.242 4.078 4.320 0.001 0.000 0.220 11 A C 2.008 179.646 177.584 0.090 0.000 1.164 11 A CA 1.841 53.952 52.037 0.122 0.000 0.643 11 A CB -0.830 18.227 19.000 0.095 0.000 0.806 11 A HN 0.685 nan 8.150 nan 0.000 0.451 12 Q N -1.698 118.148 119.800 0.076 0.000 2.360 12 Q HA 0.126 4.467 4.340 0.001 0.000 0.202 12 Q C 0.562 176.595 176.000 0.054 0.000 0.915 12 Q CA 0.517 56.355 55.803 0.058 0.000 0.943 12 Q CB 0.215 28.981 28.738 0.047 0.000 1.064 12 Q HN 0.531 nan 8.270 nan 0.000 0.511 13 E N 1.002 121.232 120.200 0.049 0.000 2.465 13 E HA 0.029 4.380 4.350 0.001 0.000 0.209 13 E C 1.200 177.861 176.600 0.103 0.000 0.951 13 E CA 0.129 56.560 56.400 0.052 0.000 0.997 13 E CB 0.473 30.154 29.700 -0.032 0.000 1.025 13 E HN 0.366 nan 8.360 nan 0.000 0.500 14 K N 1.201 121.668 120.400 0.112 0.000 1.991 14 K HA -0.167 4.153 4.320 0.001 0.000 0.212 14 K C 2.006 178.720 176.600 0.190 0.000 1.049 14 K CA 1.383 57.774 56.287 0.173 0.000 0.932 14 K CB 0.212 32.815 32.500 0.172 0.000 0.717 14 K HN -0.133 nan 8.250 nan 0.000 0.441 15 Q N 0.814 120.685 119.800 0.119 0.000 2.170 15 Q HA -0.161 4.180 4.340 0.001 0.000 0.203 15 Q C 1.799 177.803 176.000 0.006 0.000 0.976 15 Q CA 1.422 57.265 55.803 0.066 0.000 0.858 15 Q CB -0.362 28.400 28.738 0.041 0.000 0.907 15 Q HN 0.431 nan 8.270 nan 0.000 0.433 16 D N -0.087 120.331 120.400 0.030 0.000 2.123 16 D HA -0.133 4.508 4.640 0.001 0.000 0.196 16 D C 1.563 177.855 176.300 -0.013 0.000 0.992 16 D CA 0.616 54.604 54.000 -0.020 0.000 0.833 16 D CB -0.269 40.601 40.800 0.116 0.000 0.954 16 D HN 0.165 nan 8.370 nan 0.000 0.455 17 F N 0.856 120.799 119.950 -0.013 0.000 2.102 17 F HA -0.187 4.340 4.527 0.001 0.000 0.298 17 F C 2.150 178.015 175.800 0.108 0.000 1.105 17 F CA 1.033 59.047 58.000 0.024 0.000 1.239 17 F CB -0.445 38.534 39.000 -0.034 0.000 0.991 17 F HN -0.176 nan 8.300 nan 0.000 0.474 18 V N 0.277 120.184 119.914 -0.012 0.000 2.407 18 V HA -0.326 3.795 4.120 0.001 0.000 0.248 18 V C 2.366 178.353 176.094 -0.177 0.000 1.055 18 V CA 2.183 64.434 62.300 -0.081 0.000 1.049 18 V CB -0.946 30.876 31.823 -0.003 0.000 0.662 18 V HN 0.427 nan 8.190 nan 0.000 0.455 19 Q N -0.590 119.050 119.800 -0.266 0.000 2.226 19 Q HA -0.204 4.136 4.340 0.001 0.000 0.204 19 Q C 1.850 177.535 176.000 -0.525 0.000 0.975 19 Q CA 1.542 57.121 55.803 -0.375 0.000 0.866 19 Q CB -0.078 28.392 28.738 -0.448 0.000 0.915 19 Q HN 0.811 nan 8.270 nan 0.000 0.440 20 H N -1.740 116.996 119.070 -0.557 0.000 2.539 20 H HA 0.018 4.574 4.556 0.001 0.000 0.267 20 H C 0.790 175.663 175.328 -0.759 0.000 0.982 20 H CA 0.077 55.590 56.048 -0.891 0.000 1.146 20 H CB 0.241 28.731 29.762 -2.120 0.000 1.382 20 H HN 0.251 nan 8.280 nan 0.000 0.577 21 F N 0.796 120.277 119.950 -0.783 0.000 2.234 21 F HA -0.163 4.364 4.527 0.001 0.000 0.299 21 F C 2.028 177.464 175.800 -0.607 0.000 1.087 21 F CA 0.872 58.222 58.000 -1.082 0.000 1.340 21 F CB -0.018 38.276 39.000 -1.176 0.000 1.031 21 F HN -0.029 nan 8.300 nan 0.000 0.500 22 S N -0.229 115.224 115.700 -0.412 0.000 2.383 22 S HA -0.242 4.228 4.470 0.001 0.000 0.227 22 S C 1.979 176.396 174.600 -0.304 0.000 1.026 22 S CA 1.290 59.286 58.200 -0.340 0.000 0.981 22 S CB -0.413 62.676 63.200 -0.185 0.000 0.818 22 S HN 0.600 nan 8.310 nan 0.000 0.472 23 Q N 0.365 120.034 119.800 -0.217 0.000 2.123 23 Q HA -0.065 4.276 4.340 0.001 0.000 0.199 23 Q C 1.866 177.815 176.000 -0.085 0.000 0.966 23 Q CA 0.889 56.660 55.803 -0.053 0.000 0.845 23 Q CB -0.050 28.788 28.738 0.166 0.000 0.907 23 Q HN 0.366 nan 8.270 nan 0.000 0.439 24 I N 0.497 120.921 120.570 -0.244 0.000 2.163 24 I HA -0.234 3.937 4.170 0.001 0.000 0.243 24 I C 2.362 178.244 176.117 -0.392 0.000 1.085 24 I CA 0.978 62.091 61.300 -0.311 0.000 1.347 24 I CB -1.215 36.438 38.000 -0.578 0.000 1.044 24 I HN 0.120 nan 8.210 nan 0.000 0.408 25 V N 0.868 120.405 119.914 -0.628 0.000 2.427 25 V HA -0.217 3.903 4.120 0.001 0.000 0.248 25 V C 2.739 178.676 176.094 -0.262 0.000 1.051 25 V CA 1.630 63.630 62.300 -0.500 0.000 1.048 25 V CB -0.779 30.671 31.823 -0.622 0.000 0.666 25 V HN 0.391 nan 8.190 nan 0.000 0.456 26 R N 0.061 120.433 120.500 -0.215 0.000 2.082 26 R HA -0.178 4.162 4.340 0.001 0.000 0.234 26 R C 2.359 178.611 176.300 -0.080 0.000 1.136 26 R CA 2.209 58.238 56.100 -0.118 0.000 0.935 26 R CB -0.633 29.617 30.300 -0.084 0.000 0.842 26 R HN 0.363 nan 8.270 nan 0.000 0.430 27 V N 0.999 120.879 119.914 -0.056 0.000 2.626 27 V HA -0.106 4.014 4.120 0.001 0.000 0.252 27 V C 2.005 178.084 176.094 -0.025 0.000 1.067 27 V CA 1.432 63.722 62.300 -0.017 0.000 1.081 27 V CB -0.127 31.730 31.823 0.057 0.000 0.686 27 V HN 0.375 nan 8.190 nan 0.000 0.468 28 L N -0.462 120.727 121.223 -0.057 0.000 2.478 28 L HA -0.040 4.301 4.340 0.001 0.000 0.223 28 L C 2.236 179.076 176.870 -0.050 0.000 1.140 28 L CA 1.475 56.282 54.840 -0.055 0.000 0.842 28 L CB -0.416 41.589 42.059 -0.090 0.000 0.953 28 L HN 0.347 nan 8.230 nan 0.000 0.452 29 T N -1.277 113.242 114.554 -0.058 0.000 3.034 29 T HA -0.052 4.298 4.350 0.001 0.000 0.248 29 T C 1.565 176.251 174.700 -0.024 0.000 1.040 29 T CA 0.603 62.678 62.100 -0.042 0.000 1.107 29 T CB 0.243 69.078 68.868 -0.055 0.000 0.932 29 T HN 0.487 nan 8.240 nan 0.000 0.474 30 E N 1.061 121.244 120.200 -0.029 0.000 2.447 30 E HA -0.017 4.333 4.350 0.001 0.000 0.195 30 E C 1.300 177.892 176.600 -0.013 0.000 1.028 30 E CA 0.353 56.740 56.400 -0.022 0.000 0.876 30 E CB -0.105 29.577 29.700 -0.030 0.000 0.885 30 E HN 0.127 nan 8.360 nan 0.000 0.500 31 D N 1.722 122.117 120.400 -0.009 0.000 2.311 31 D HA -0.147 4.493 4.640 0.001 0.000 0.212 31 D C 0.836 177.161 176.300 0.042 0.000 0.972 31 D CA 0.841 54.843 54.000 0.004 0.000 0.887 31 D CB 0.209 41.011 40.800 0.002 0.000 0.915 31 D HN 0.193 nan 8.370 nan 0.000 0.497 32 E N -0.740 119.491 120.200 0.050 0.000 2.693 32 E HA 0.063 4.413 4.350 0.001 0.000 0.214 32 E C 1.691 178.339 176.600 0.079 0.000 0.990 32 E CA -0.195 56.277 56.400 0.120 0.000 1.047 32 E CB 0.274 30.030 29.700 0.092 0.000 1.039 32 E HN 0.263 nan 8.360 nan 0.000 0.475 33 M N 0.129 119.739 119.600 0.016 0.000 2.108 33 M HA -0.106 4.374 4.480 0.001 0.000 0.257 33 M C 1.954 178.219 176.300 -0.057 0.000 1.071 33 M CA 1.652 56.942 55.300 -0.017 0.000 1.093 33 M CB -1.618 30.963 32.600 -0.031 0.000 1.345 33 M HN 0.156 nan 8.290 nan 0.000 0.403 34 G N -0.778 107.946 108.800 -0.128 0.000 2.882 34 G HA2 -0.085 3.876 3.960 0.001 0.000 0.206 34 G HA3 -0.085 3.876 3.960 0.001 0.000 0.206 34 G C 0.322 174.919 174.900 -0.505 0.000 1.155 34 G CA 0.175 45.095 45.100 -0.299 0.000 0.800 34 G HN 0.556 nan 8.290 nan 0.000 0.524 35 H N -0.477 118.585 119.070 -0.013 0.000 2.429 35 H HA 0.173 4.729 4.556 0.001 0.000 0.231 35 H C -1.906 173.417 175.328 -0.009 0.000 1.416 35 H CA -1.324 54.717 56.048 -0.011 0.000 1.443 35 H CB 1.661 31.417 29.762 -0.010 0.000 1.591 35 H HN 0.094 nan 8.280 nan 0.000 0.507 36 P HA -0.208 nan 4.420 nan 0.000 0.217 36 P C 1.568 178.895 177.300 0.044 0.000 1.148 36 P CA 1.323 64.445 63.100 0.038 0.000 0.828 36 P CB 0.312 32.021 31.700 0.015 0.000 0.783 37 E N 0.599 120.833 120.200 0.056 0.000 2.333 37 E HA -0.144 4.206 4.350 0.001 0.000 0.198 37 E C 1.521 178.141 176.600 0.032 0.000 1.007 37 E CA 0.857 57.281 56.400 0.040 0.000 0.845 37 E CB -0.910 28.815 29.700 0.041 0.000 0.766 37 E HN 0.388 nan 8.360 nan 0.000 0.507 38 I N -2.439 118.155 120.570 0.040 0.000 3.884 38 I HA 0.436 4.606 4.170 0.001 0.000 0.330 38 I C 1.587 177.719 176.117 0.024 0.000 1.451 38 I CA -0.116 61.198 61.300 0.023 0.000 1.165 38 I CB 0.353 38.358 38.000 0.008 0.000 1.097 38 I HN -0.023 nan 8.210 nan 0.000 0.404 39 G N 1.638 110.453 108.800 0.026 0.000 2.440 39 G HA2 -0.233 3.728 3.960 0.001 0.000 0.218 39 G HA3 -0.233 3.728 3.960 0.001 0.000 0.218 39 G C 1.053 175.965 174.900 0.020 0.000 1.154 39 G CA 1.120 46.233 45.100 0.021 0.000 0.767 39 G HN 0.393 nan 8.290 nan 0.000 0.552 40 D N 0.847 121.259 120.400 0.020 0.000 2.178 40 D HA 0.030 4.671 4.640 0.001 0.000 0.202 40 D C 2.751 179.068 176.300 0.028 0.000 0.974 40 D CA 1.099 55.113 54.000 0.024 0.000 0.841 40 D CB -0.360 40.453 40.800 0.022 0.000 0.953 40 D HN 0.323 nan 8.370 nan 0.000 0.478 41 A N 0.907 123.742 122.820 0.024 0.000 1.897 41 A HA -0.104 4.217 4.320 0.001 0.000 0.215 41 A C 2.137 179.735 177.584 0.023 0.000 1.181 41 A CA 0.660 52.712 52.037 0.025 0.000 0.620 41 A CB -0.413 18.597 19.000 0.016 0.000 0.821 41 A HN 0.093 nan 8.150 nan 0.000 0.443 42 I N 0.168 120.747 120.570 0.016 0.000 2.286 42 I HA -0.237 3.934 4.170 0.001 0.000 0.248 42 I C 2.893 179.016 176.117 0.009 0.000 1.115 42 I CA 1.443 62.748 61.300 0.008 0.000 1.392 42 I CB -1.527 36.477 38.000 0.007 0.000 1.065 42 I HN 0.369 nan 8.210 nan 0.000 0.418 43 A N 0.828 123.659 122.820 0.018 0.000 1.933 43 A HA -0.244 4.077 4.320 0.001 0.000 0.218 43 A C 2.433 180.041 177.584 0.041 0.000 1.175 43 A CA 1.875 53.927 52.037 0.024 0.000 0.628 43 A CB -0.527 18.490 19.000 0.028 0.000 0.814 43 A HN 0.329 nan 8.150 nan 0.000 0.444 44 R N -0.302 120.229 120.500 0.052 0.000 2.075 44 R HA -0.081 4.259 4.340 0.001 0.000 0.232 44 R C 1.858 178.197 176.300 0.065 0.000 1.126 44 R CA 1.717 57.867 56.100 0.083 0.000 0.963 44 R CB -0.956 29.400 30.300 0.093 0.000 0.858 44 R HN 0.393 nan 8.270 nan 0.000 0.435 45 L N 1.124 122.368 121.223 0.035 0.000 2.042 45 L HA -0.136 4.205 4.340 0.001 0.000 0.210 45 L C 2.188 179.051 176.870 -0.012 0.000 1.076 45 L CA 2.215 57.060 54.840 0.008 0.000 0.749 45 L CB -0.692 41.365 42.059 -0.003 0.000 0.893 45 L HN 0.332 nan 8.230 nan 0.000 0.432 46 K N -0.486 119.909 120.400 -0.008 0.000 2.026 46 K HA -0.265 4.055 4.320 0.001 0.000 0.208 46 K C 2.187 178.791 176.600 0.006 0.000 1.048 46 K CA 1.874 58.150 56.287 -0.018 0.000 0.929 46 K CB -0.294 32.196 32.500 -0.016 0.000 0.713 46 K HN 0.547 nan 8.250 nan 0.000 0.439 47 E N 0.000 120.218 120.200 0.030 0.000 2.077 47 E HA -0.168 4.183 4.350 0.001 0.000 0.193 47 E C 1.826 178.378 176.600 -0.081 0.000 0.989 47 E CA 1.333 57.764 56.400 0.052 0.000 0.800 47 E CB 0.117 29.899 29.700 0.138 0.000 0.746 47 E HN 0.181 nan 8.360 nan 0.000 0.452 48 V N 1.217 121.034 119.914 -0.162 0.000 2.343 48 V HA -0.271 3.849 4.120 0.001 0.000 0.247 48 V C 2.454 178.404 176.094 -0.239 0.000 1.051 48 V CA 1.539 63.585 62.300 -0.424 0.000 1.036 48 V CB -0.442 31.240 31.823 -0.236 0.000 0.654 48 V HN 0.321 nan 8.190 nan 0.000 0.451 49 L N -0.354 120.833 121.223 -0.060 0.000 2.012 49 L HA -0.218 4.123 4.340 0.001 0.000 0.210 49 L C 2.543 179.510 176.870 0.162 0.000 1.073 49 L CA 1.875 56.763 54.840 0.080 0.000 0.748 49 L CB -0.591 41.517 42.059 0.082 0.000 0.891 49 L HN 0.363 nan 8.230 nan 0.000 0.431 50 E N -1.433 118.844 120.200 0.127 0.000 2.208 50 E HA -0.211 4.139 4.350 0.001 0.000 0.193 50 E C 1.863 178.504 176.600 0.068 0.000 0.988 50 E CA 0.865 57.352 56.400 0.145 0.000 0.828 50 E CB 0.015 29.796 29.700 0.136 0.000 0.763 50 E HN 0.438 nan 8.360 nan 0.000 0.478 51 Y N 0.925 121.165 120.300 -0.100 0.000 2.365 51 Y HA 0.033 4.583 4.550 0.001 0.000 0.293 51 Y C 1.569 177.414 175.900 -0.091 0.000 1.119 51 Y CA 0.995 59.036 58.100 -0.097 0.000 1.203 51 Y CB 0.471 38.816 38.460 -0.193 0.000 1.026 51 Y HN -0.033 nan 8.280 nan 0.000 0.549 52 N N -1.159 117.553 118.700 0.021 0.000 2.332 52 N HA 0.158 4.898 4.740 0.001 0.000 0.190 52 N C 1.283 176.847 175.510 0.091 0.000 1.117 52 N CA 0.832 53.911 53.050 0.048 0.000 0.883 52 N CB 0.428 38.897 38.487 -0.029 0.000 1.089 52 N HN 0.275 nan 8.380 nan 0.000 0.480 53 A N 0.320 123.202 122.820 0.103 0.000 2.267 53 A HA 0.282 4.603 4.320 0.001 0.000 0.213 53 A C 0.544 178.221 177.584 0.156 0.000 1.192 53 A CA 0.247 52.405 52.037 0.201 0.000 0.851 53 A CB 0.413 19.598 19.000 0.308 0.000 0.881 53 A HN -0.015 nan 8.150 nan 0.000 0.494 54 I N -0.944 119.624 120.570 -0.003 0.000 2.474 54 I HA 0.565 4.735 4.170 0.001 0.000 0.294 54 I C 1.149 177.294 176.117 0.047 0.000 1.005 54 I CA 0.682 61.984 61.300 0.004 0.000 1.113 54 I CB 0.981 38.843 38.000 -0.229 0.000 1.289 54 I HN 0.369 nan 8.210 nan 0.000 0.436 55 G N 3.937 112.800 108.800 0.106 0.000 2.229 55 G HA2 -0.120 3.840 3.960 0.001 0.000 0.189 55 G HA3 -0.120 3.840 3.960 0.001 0.000 0.189 55 G C 0.417 175.215 174.900 -0.170 0.000 1.000 55 G CA -0.179 44.894 45.100 -0.045 0.000 0.663 55 G HN 0.972 nan 8.290 nan 0.000 0.493 56 G N -0.376 108.229 108.800 -0.325 0.000 2.531 56 G HA2 0.564 4.524 3.960 0.001 0.000 0.281 56 G HA3 0.564 4.524 3.960 0.001 0.000 0.281 56 G C 0.706 175.121 174.900 -0.807 0.000 1.382 56 G CA 0.234 45.086 45.100 -0.413 0.000 1.045 56 G HN 0.232 nan 8.290 nan 0.000 0.533 57 K N -1.464 118.603 120.400 -0.555 0.000 2.356 57 K HA 0.177 4.497 4.320 0.001 0.000 0.195 57 K C -0.258 176.113 176.600 -0.382 0.000 1.037 57 K CA -0.031 55.991 56.287 -0.442 0.000 1.014 57 K CB 0.053 32.448 32.500 -0.175 0.000 0.815 57 K HN 0.547 nan 8.250 nan 0.000 0.507 58 Y N -0.785 119.499 120.300 -0.026 0.000 4.409 58 Y HA -0.336 4.214 4.550 0.001 0.000 0.228 58 Y C 0.904 176.692 175.900 -0.186 0.000 1.108 58 Y CA -0.182 57.856 58.100 -0.104 0.000 1.955 58 Y CB -2.442 35.997 38.460 -0.035 0.000 1.615 58 Y HN 0.184 nan 8.280 nan 0.000 0.665 59 N N 0.743 119.410 118.700 -0.055 0.000 2.166 59 N HA -0.118 4.623 4.740 0.001 0.000 0.186 59 N C 1.804 177.243 175.510 -0.120 0.000 1.019 59 N CA 1.757 54.766 53.050 -0.068 0.000 0.856 59 N CB -0.181 38.220 38.487 -0.143 0.000 0.993 59 N HN 0.611 nan 8.380 nan 0.000 0.426 60 R N -0.102 120.285 120.500 -0.189 0.000 2.075 60 R HA 0.011 4.351 4.340 0.001 0.000 0.232 60 R C 2.356 178.522 176.300 -0.222 0.000 1.126 60 R CA 1.295 57.252 56.100 -0.238 0.000 0.963 60 R CB -0.531 29.648 30.300 -0.203 0.000 0.858 60 R HN 0.207 nan 8.270 nan 0.000 0.435 61 G N 0.771 109.406 108.800 -0.275 0.000 2.402 61 G HA2 -0.195 3.765 3.960 0.001 0.000 0.216 61 G HA3 -0.195 3.765 3.960 0.001 0.000 0.216 61 G C 1.404 175.841 174.900 -0.771 0.000 1.162 61 G CA 0.299 45.117 45.100 -0.470 0.000 0.777 61 G HN 0.115 nan 8.290 nan 0.000 0.539 62 L N 0.673 121.413 121.223 -0.805 0.000 2.191 62 L HA -0.091 4.249 4.340 0.001 0.000 0.212 62 L C 3.111 179.693 176.870 -0.480 0.000 1.103 62 L CA 1.325 55.761 54.840 -0.672 0.000 0.769 62 L CB -0.584 41.288 42.059 -0.311 0.000 0.908 62 L HN 0.176 nan 8.230 nan 0.000 0.438 63 T N -0.665 113.730 114.554 -0.266 0.000 2.788 63 T HA -0.149 4.202 4.350 0.001 0.000 0.268 63 T C 2.022 176.581 174.700 -0.235 0.000 1.044 63 T CA 1.240 63.217 62.100 -0.204 0.000 1.139 63 T CB -0.153 68.665 68.868 -0.084 0.000 0.867 63 T HN 0.075 nan 8.240 nan 0.000 0.454 64 V N 1.288 121.071 119.914 -0.218 0.000 2.287 64 V HA -0.168 3.952 4.120 0.001 0.000 0.248 64 V C 2.643 178.668 176.094 -0.115 0.000 1.053 64 V CA 1.458 63.669 62.300 -0.148 0.000 1.027 64 V CB -0.749 31.009 31.823 -0.109 0.000 0.646 64 V HN 0.326 nan 8.190 nan 0.000 0.447 65 V N -0.501 119.312 119.914 -0.168 0.000 2.270 65 V HA -0.208 3.912 4.120 0.001 0.000 0.245 65 V C 2.408 178.472 176.094 -0.051 0.000 1.043 65 V CA 1.874 64.133 62.300 -0.067 0.000 1.014 65 V CB -0.474 31.303 31.823 -0.077 0.000 0.645 65 V HN 0.388 nan 8.190 nan 0.000 0.447 66 V N 0.452 120.222 119.914 -0.239 0.000 2.255 66 V HA -0.288 3.832 4.120 0.001 0.000 0.247 66 V C 2.747 178.739 176.094 -0.171 0.000 1.051 66 V CA 2.233 64.364 62.300 -0.282 0.000 1.018 66 V CB -1.203 30.248 31.823 -0.620 0.000 0.641 66 V HN 0.562 nan 8.190 nan 0.000 0.445 67 A N -0.664 122.055 122.820 -0.169 0.000 1.933 67 A HA -0.245 4.075 4.320 0.001 0.000 0.218 67 A C 2.110 179.652 177.584 -0.071 0.000 1.175 67 A CA 2.047 53.996 52.037 -0.146 0.000 0.628 67 A CB -0.720 18.177 19.000 -0.173 0.000 0.814 67 A HN 0.558 nan 8.150 nan 0.000 0.444 68 F N 0.614 120.472 119.950 -0.153 0.000 2.102 68 F HA -0.152 4.375 4.527 0.001 0.000 0.298 68 F C 2.386 178.133 175.800 -0.089 0.000 1.105 68 F CA 1.868 59.798 58.000 -0.115 0.000 1.239 68 F CB -0.202 38.741 39.000 -0.095 0.000 0.991 68 F HN 0.082 nan 8.300 nan 0.000 0.474 69 R N 0.284 120.757 120.500 -0.045 0.000 2.152 69 R HA -0.134 4.206 4.340 0.001 0.000 0.232 69 R C 1.924 178.118 176.300 -0.176 0.000 1.117 69 R CA 1.663 57.680 56.100 -0.137 0.000 0.981 69 R CB -0.444 29.852 30.300 -0.007 0.000 0.870 69 R HN 0.481 nan 8.270 nan 0.000 0.451 70 E N -0.040 120.068 120.200 -0.154 0.000 2.371 70 E HA -0.009 4.341 4.350 0.001 0.000 0.194 70 E C 1.612 178.116 176.600 -0.161 0.000 1.012 70 E CA 0.437 56.753 56.400 -0.140 0.000 0.860 70 E CB 0.312 29.936 29.700 -0.127 0.000 0.811 70 E HN 0.267 nan 8.360 nan 0.000 0.502 71 L N -0.048 121.049 121.223 -0.209 0.000 2.537 71 L HA 0.147 4.488 4.340 0.001 0.000 0.224 71 L C 0.456 177.188 176.870 -0.230 0.000 1.065 71 L CA -0.022 54.703 54.840 -0.193 0.000 0.860 71 L CB 0.768 42.723 42.059 -0.173 0.000 1.086 71 L HN -0.116 nan 8.230 nan 0.000 0.482 72 V N 0.867 120.550 119.914 -0.384 0.000 2.509 72 V HA 0.096 4.216 4.120 0.001 0.000 0.284 72 V C 0.373 176.302 176.094 -0.274 0.000 1.047 72 V CA -0.646 61.413 62.300 -0.402 0.000 0.952 72 V CB 1.527 32.863 31.823 -0.811 0.000 0.988 72 V HN 0.153 nan 8.190 nan 0.000 0.469 73 E N 6.001 126.101 120.200 -0.167 0.000 2.384 73 E HA 0.066 4.416 4.350 0.001 0.000 0.266 73 E C -1.610 174.929 176.600 -0.101 0.000 1.012 73 E CA -1.410 54.926 56.400 -0.108 0.000 0.901 73 E CB 1.251 30.913 29.700 -0.064 0.000 0.967 73 E HN 0.413 nan 8.360 nan 0.000 0.435 74 P HA -0.210 nan 4.420 nan 0.000 0.217 74 P C 0.708 177.993 177.300 -0.025 0.000 1.148 74 P CA 1.533 64.603 63.100 -0.051 0.000 0.828 74 P CB 0.003 31.684 31.700 -0.032 0.000 0.783 75 R N -0.457 120.031 120.500 -0.020 0.000 2.323 75 R HA 0.080 4.420 4.340 0.001 0.000 0.198 75 R C 1.252 177.555 176.300 0.005 0.000 0.988 75 R CA 0.840 56.939 56.100 -0.002 0.000 1.041 75 R CB -0.416 29.883 30.300 -0.002 0.000 0.926 75 R HN 0.125 nan 8.270 nan 0.000 0.476 76 K N 0.561 120.956 120.400 -0.007 0.000 2.373 76 K HA 0.075 4.396 4.320 0.001 0.000 0.200 76 K C 0.094 176.718 176.600 0.040 0.000 1.054 76 K CA 0.055 56.349 56.287 0.012 0.000 1.065 76 K CB 0.877 33.373 32.500 -0.007 0.000 0.886 76 K HN 0.317 nan 8.250 nan 0.000 0.546 77 Q N 3.010 122.823 119.800 0.023 0.000 3.247 77 Q HA 0.015 4.356 4.340 0.001 0.000 0.326 77 Q C -0.325 175.744 176.000 0.116 0.000 1.402 77 Q CA -0.104 55.753 55.803 0.090 0.000 0.994 77 Q CB 0.058 28.819 28.738 0.039 0.000 1.647 77 Q HN 0.271 nan 8.270 nan 0.000 0.523 78 D N -0.550 119.917 120.400 0.111 0.000 2.393 78 D HA 0.036 4.676 4.640 0.001 0.000 0.246 78 D C 0.831 177.191 176.300 0.101 0.000 1.275 78 D CA -0.072 53.982 54.000 0.091 0.000 0.979 78 D CB 0.823 41.665 40.800 0.070 0.000 1.101 78 D HN 0.172 nan 8.370 nan 0.000 0.505 79 A N 0.072 122.941 122.820 0.082 0.000 1.933 79 A HA -0.203 4.117 4.320 0.001 0.000 0.218 79 A C 1.704 179.319 177.584 0.052 0.000 1.175 79 A CA 1.621 53.709 52.037 0.085 0.000 0.628 79 A CB -0.453 18.595 19.000 0.081 0.000 0.814 79 A HN 0.540 nan 8.150 nan 0.000 0.444 80 D N -0.359 120.062 120.400 0.036 0.000 2.117 80 D HA -0.048 4.592 4.640 0.001 0.000 0.198 80 D C 2.244 178.529 176.300 -0.023 0.000 0.982 80 D CA 1.475 55.476 54.000 0.001 0.000 0.828 80 D CB -0.260 40.544 40.800 0.008 0.000 0.967 80 D HN 0.361 nan 8.370 nan 0.000 0.464 81 S N 0.251 115.975 115.700 0.041 0.000 2.383 81 S HA -0.013 4.457 4.470 0.001 0.000 0.227 81 S C 2.189 176.726 174.600 -0.104 0.000 1.026 81 S CA 0.391 58.634 58.200 0.072 0.000 0.981 81 S CB -0.052 63.319 63.200 0.284 0.000 0.818 81 S HN 0.217 nan 8.310 nan 0.000 0.472 82 L N 1.338 122.554 121.223 -0.012 0.000 2.056 82 L HA -0.136 4.204 4.340 0.001 0.000 0.207 82 L C 2.799 179.423 176.870 -0.410 0.000 1.078 82 L CA 1.287 56.085 54.840 -0.071 0.000 0.749 82 L CB -0.545 41.603 42.059 0.148 0.000 0.901 82 L HN 0.368 nan 8.230 nan 0.000 0.433 83 Q N 0.413 119.936 119.800 -0.462 0.000 2.096 83 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 83 Q C 2.363 177.575 176.000 -1.314 0.000 0.982 83 Q CA 1.624 56.775 55.803 -1.087 0.000 0.850 83 Q CB 0.070 28.548 28.738 -0.432 0.000 0.901 83 Q HN 0.417 nan 8.270 nan 0.000 0.422 84 R N -0.389 119.727 120.500 -0.640 0.000 2.092 84 R HA -0.064 4.277 4.340 0.001 0.000 0.231 84 R C 2.330 178.310 176.300 -0.534 0.000 1.119 84 R CA 0.933 56.753 56.100 -0.467 0.000 0.970 84 R CB -0.292 29.913 30.300 -0.158 0.000 0.864 84 R HN 0.293 nan 8.270 nan 0.000 0.440 85 A N 1.721 124.140 122.820 -0.668 0.000 1.902 85 A HA -0.161 4.159 4.320 0.001 0.000 0.217 85 A C 1.902 179.340 177.584 -0.244 0.000 1.181 85 A CA 1.292 52.935 52.037 -0.657 0.000 0.623 85 A CB -0.838 17.494 19.000 -1.113 0.000 0.818 85 A HN 0.715 nan 8.150 nan 0.000 0.443 86 W N -1.363 119.866 121.300 -0.119 0.000 3.003 86 W HA 0.091 4.752 4.660 0.001 0.000 0.257 86 W C 1.100 177.705 176.519 0.144 0.000 1.308 86 W CA 0.826 58.241 57.345 0.117 0.000 1.529 86 W CB -1.009 28.580 29.460 0.215 0.000 1.115 86 W HN 0.166 nan 8.180 nan 0.000 0.659 87 T N 2.525 116.941 114.554 -0.230 0.000 2.701 87 T HA -0.177 4.173 4.350 0.001 0.000 0.263 87 T C 2.105 176.791 174.700 -0.022 0.000 1.040 87 T CA 2.130 64.076 62.100 -0.255 0.000 1.147 87 T CB -0.530 67.766 68.868 -0.954 0.000 0.865 87 T HN -0.018 nan 8.240 nan 0.000 0.426 88 V N 1.422 121.295 119.914 -0.067 0.000 2.407 88 V HA -0.101 4.019 4.120 0.001 0.000 0.248 88 V C 2.810 179.007 176.094 0.172 0.000 1.055 88 V CA 1.854 64.185 62.300 0.051 0.000 1.049 88 V CB -1.364 30.483 31.823 0.040 0.000 0.662 88 V HN 0.598 nan 8.190 nan 0.000 0.455 89 G N -1.198 107.705 108.800 0.171 0.000 2.446 89 G HA2 -0.282 3.678 3.960 0.001 0.000 0.217 89 G HA3 -0.282 3.678 3.960 0.001 0.000 0.217 89 G C 1.354 176.402 174.900 0.247 0.000 1.168 89 G CA 0.745 45.938 45.100 0.155 0.000 0.771 89 G HN 0.585 nan 8.290 nan 0.000 0.551 90 W N 0.152 121.727 121.300 0.459 0.000 2.374 90 W HA -0.043 4.617 4.660 0.001 0.000 0.288 90 W C 2.801 179.438 176.519 0.196 0.000 1.218 90 W CA 0.501 58.042 57.345 0.327 0.000 1.245 90 W CB -0.411 29.147 29.460 0.164 0.000 1.126 90 W HN 0.187 nan 8.180 nan 0.000 0.545 91 C N -0.967 118.502 119.300 0.281 0.000 2.413 91 C HA -0.192 4.269 4.460 0.001 0.000 0.276 91 C C 2.627 177.790 174.990 0.288 0.000 1.248 91 C CA 1.017 60.081 59.018 0.076 0.000 1.742 91 C CB -1.339 26.207 27.740 -0.324 0.000 2.017 91 C HN 0.162 nan 8.230 nan 0.000 0.481 92 V N 0.829 120.999 119.914 0.427 0.000 2.427 92 V HA -0.169 3.952 4.120 0.001 0.000 0.248 92 V C 2.529 178.823 176.094 0.333 0.000 1.051 92 V CA 1.782 64.341 62.300 0.431 0.000 1.048 92 V CB -0.639 31.321 31.823 0.229 0.000 0.666 92 V HN 0.523 nan 8.190 nan 0.000 0.456 93 E N 0.153 120.520 120.200 0.279 0.000 2.110 93 E HA -0.147 4.203 4.350 0.001 0.000 0.193 93 E C 2.226 179.041 176.600 0.359 0.000 0.988 93 E CA 1.075 57.653 56.400 0.295 0.000 0.804 93 E CB -0.252 29.596 29.700 0.246 0.000 0.745 93 E HN 0.525 nan 8.360 nan 0.000 0.458 94 L N 0.290 121.731 121.223 0.362 0.000 2.056 94 L HA -0.179 4.162 4.340 0.001 0.000 0.207 94 L C 2.562 179.595 176.870 0.272 0.000 1.078 94 L CA 0.463 55.473 54.840 0.283 0.000 0.749 94 L CB -0.429 41.742 42.059 0.186 0.000 0.901 94 L HN 0.138 nan 8.230 nan 0.000 0.433 95 L N 0.252 121.666 121.223 0.319 0.000 2.012 95 L HA -0.268 4.073 4.340 0.001 0.000 0.210 95 L C 2.626 179.761 176.870 0.442 0.000 1.073 95 L CA 1.985 57.077 54.840 0.419 0.000 0.748 95 L CB -0.654 41.727 42.059 0.537 0.000 0.891 95 L HN 0.289 nan 8.230 nan 0.000 0.431 96 Q N -0.327 119.701 119.800 0.380 0.000 2.030 96 Q HA -0.207 4.133 4.340 0.001 0.000 0.204 96 Q C 2.136 178.298 176.000 0.269 0.000 0.986 96 Q CA 2.570 58.567 55.803 0.323 0.000 0.843 96 Q CB -0.581 28.380 28.738 0.372 0.000 0.904 96 Q HN 0.552 nan 8.270 nan 0.000 0.420 97 A N -0.022 122.958 122.820 0.267 0.000 1.908 97 A HA -0.155 4.165 4.320 0.001 0.000 0.218 97 A C 2.013 179.716 177.584 0.199 0.000 1.181 97 A CA 1.469 53.637 52.037 0.218 0.000 0.627 97 A CB -1.179 17.949 19.000 0.212 0.000 0.818 97 A HN 0.652 nan 8.150 nan 0.000 0.445 98 F N 0.084 120.044 119.950 0.016 0.000 2.065 98 F HA -0.219 4.308 4.527 0.001 0.000 0.298 98 F C 1.828 177.521 175.800 -0.177 0.000 1.112 98 F CA 1.805 59.733 58.000 -0.121 0.000 1.212 98 F CB -0.828 38.027 39.000 -0.242 0.000 0.975 98 F HN 0.195 nan 8.300 nan 0.000 0.476 99 F N 0.377 120.141 119.950 -0.311 0.000 2.186 99 F HA -0.113 4.414 4.527 0.001 0.000 0.299 99 F C 2.326 177.997 175.800 -0.215 0.000 1.090 99 F CA 1.212 58.930 58.000 -0.470 0.000 1.307 99 F CB -0.795 37.945 39.000 -0.433 0.000 1.019 99 F HN 0.004 nan 8.300 nan 0.000 0.489 100 L N -1.230 120.048 121.223 0.093 0.000 2.109 100 L HA -0.143 4.197 4.340 0.001 0.000 0.207 100 L C 2.354 179.286 176.870 0.103 0.000 1.086 100 L CA 0.534 55.443 54.840 0.115 0.000 0.760 100 L CB -0.755 41.397 42.059 0.155 0.000 0.910 100 L HN -0.044 nan 8.230 nan 0.000 0.437 101 V N 0.445 120.422 119.914 0.106 0.000 2.287 101 V HA -0.318 3.803 4.120 0.001 0.000 0.248 101 V C 2.781 178.913 176.094 0.064 0.000 1.053 101 V CA 1.995 64.385 62.300 0.151 0.000 1.027 101 V CB -0.794 31.138 31.823 0.182 0.000 0.646 101 V HN 0.484 nan 8.190 nan 0.000 0.447 102 A N -0.117 122.688 122.820 -0.026 0.000 1.898 102 A HA -0.292 4.029 4.320 0.001 0.000 0.216 102 A C 2.040 179.579 177.584 -0.075 0.000 1.181 102 A CA 2.114 54.103 52.037 -0.080 0.000 0.620 102 A CB -0.766 18.136 19.000 -0.164 0.000 0.819 102 A HN 0.624 nan 8.150 nan 0.000 0.442 103 D N -0.301 120.082 120.400 -0.029 0.000 2.123 103 D HA -0.180 4.460 4.640 0.001 0.000 0.196 103 D C 1.249 177.540 176.300 -0.015 0.000 0.992 103 D CA 1.625 55.624 54.000 -0.002 0.000 0.833 103 D CB -0.094 40.733 40.800 0.045 0.000 0.954 103 D HN 0.367 nan 8.370 nan 0.000 0.455 104 D N -0.368 120.037 120.400 0.007 0.000 2.144 104 D HA -0.108 4.533 4.640 0.001 0.000 0.199 104 D C 2.205 178.378 176.300 -0.212 0.000 0.984 104 D CA 0.587 54.610 54.000 0.038 0.000 0.834 104 D CB -0.202 40.725 40.800 0.212 0.000 0.955 104 D HN 0.398 nan 8.370 nan 0.000 0.465 105 I N 0.363 120.614 120.570 -0.531 0.000 2.179 105 I HA -0.257 3.913 4.170 0.001 0.000 0.242 105 I C 2.443 178.341 176.117 -0.364 0.000 1.088 105 I CA 1.021 61.799 61.300 -0.870 0.000 1.357 105 I CB -0.193 37.454 38.000 -0.588 0.000 1.051 105 I HN -0.047 nan 8.210 nan 0.000 0.409 106 M N -0.278 119.208 119.600 -0.191 0.000 2.349 106 M HA -0.118 4.362 4.480 0.001 0.000 0.266 106 M C 0.831 177.102 176.300 -0.048 0.000 1.076 106 M CA 1.195 56.440 55.300 -0.092 0.000 1.126 106 M CB -0.250 32.317 32.600 -0.055 0.000 1.392 106 M HN 0.129 nan 8.290 nan 0.000 0.440 107 D N 0.120 120.498 120.400 -0.036 0.000 2.339 107 D HA 0.075 4.715 4.640 0.001 0.000 0.217 107 D C 0.189 176.503 176.300 0.022 0.000 1.050 107 D CA 0.281 54.282 54.000 0.001 0.000 0.856 107 D CB 0.103 40.914 40.800 0.018 0.000 0.922 107 D HN 0.063 nan 8.370 nan 0.000 0.518 108 S N 0.067 115.782 115.700 0.024 0.000 3.559 108 S HA -0.172 4.298 4.470 0.001 0.000 0.369 108 S C 0.431 175.128 174.600 0.161 0.000 0.987 108 S CA 0.208 58.480 58.200 0.119 0.000 1.187 108 S CB -1.463 61.784 63.200 0.078 0.000 0.914 108 S HN 0.179 nan 8.310 nan 0.000 0.480 109 S N -0.072 115.746 115.700 0.198 0.000 2.632 109 S HA 0.537 5.007 4.470 0.001 0.000 0.267 109 S C 1.524 176.238 174.600 0.190 0.000 1.276 109 S CA -0.686 57.614 58.200 0.167 0.000 0.998 109 S CB 0.898 64.187 63.200 0.148 0.000 0.953 109 S HN 0.430 nan 8.310 nan 0.000 0.547 110 L N 0.374 121.655 121.223 0.098 0.000 2.433 110 L HA 0.199 4.539 4.340 0.001 0.000 0.200 110 L C 0.902 177.802 176.870 0.049 0.000 1.059 110 L CA 0.345 55.209 54.840 0.040 0.000 0.835 110 L CB -0.007 42.059 42.059 0.012 0.000 1.076 110 L HN 0.721 nan 8.230 nan 0.000 0.481 111 T N -1.464 113.130 114.554 0.067 0.000 2.906 111 T HA 0.695 5.046 4.350 0.001 0.000 0.295 111 T C -0.740 174.015 174.700 0.091 0.000 1.075 111 T CA -0.754 61.391 62.100 0.076 0.000 1.005 111 T CB 3.005 71.899 68.868 0.044 0.000 1.136 111 T HN 0.087 nan 8.240 nan 0.000 0.498 112 R N 0.429 120.990 120.500 0.101 0.000 2.566 112 R HA 0.603 4.944 4.340 0.001 0.000 0.271 112 R C -0.614 175.718 176.300 0.054 0.000 1.071 112 R CA -0.538 55.616 56.100 0.090 0.000 0.915 112 R CB 0.976 31.359 30.300 0.138 0.000 1.228 112 R HN 0.783 nan 8.270 nan 0.000 0.449 113 R N 3.118 123.634 120.500 0.025 0.000 3.416 113 R HA -0.216 4.125 4.340 0.001 0.000 0.263 113 R C 0.714 177.001 176.300 -0.021 0.000 1.053 113 R CA 1.195 57.288 56.100 -0.012 0.000 0.705 113 R CB -1.792 28.488 30.300 -0.032 0.000 1.124 113 R HN 1.250 nan 8.270 nan 0.000 0.444 114 G N -0.944 107.855 108.800 -0.003 0.000 2.189 114 G HA2 -0.397 3.564 3.960 0.001 0.000 0.267 114 G HA3 -0.397 3.564 3.960 0.001 0.000 0.267 114 G C 0.030 174.932 174.900 0.003 0.000 0.975 114 G CA 1.010 46.108 45.100 -0.004 0.000 0.644 114 G HN 0.638 nan 8.290 nan 0.000 0.537 115 Q N -0.659 119.147 119.800 0.011 0.000 2.445 115 Q HA 0.770 5.110 4.340 0.001 0.000 0.281 115 Q C 0.361 176.433 176.000 0.119 0.000 1.101 115 Q CA -1.333 54.497 55.803 0.046 0.000 0.833 115 Q CB 2.092 30.811 28.738 -0.033 0.000 1.416 115 Q HN 0.468 nan 8.270 nan 0.000 0.451 116 I N 1.001 121.669 120.570 0.165 0.000 2.710 116 I HA 0.013 4.184 4.170 0.001 0.000 0.286 116 I C -0.340 175.926 176.117 0.248 0.000 1.181 116 I CA -0.527 60.860 61.300 0.145 0.000 1.430 116 I CB 0.475 38.524 38.000 0.081 0.000 1.367 116 I HN 0.790 nan 8.210 nan 0.000 0.577 117 C N 8.042 127.442 119.300 0.168 0.000 2.597 117 C HA -0.132 4.329 4.460 0.001 0.000 0.412 117 C C 1.693 176.845 174.990 0.270 0.000 1.348 117 C CA -0.171 59.010 59.018 0.271 0.000 1.769 117 C CB -0.163 27.742 27.740 0.275 0.000 2.641 117 C HN 1.063 nan 8.230 nan 0.000 0.612 118 W N 2.458 123.881 121.300 0.206 0.000 2.304 118 W HA -0.258 4.402 4.660 0.001 0.000 0.315 118 W C 2.074 178.586 176.519 -0.011 0.000 1.233 118 W CA 2.295 59.641 57.345 0.001 0.000 1.261 118 W CB -0.445 29.074 29.460 0.098 0.000 1.150 118 W HN 1.000 nan 8.180 nan 0.000 0.494 119 Y N 0.670 120.946 120.300 -0.039 0.000 2.421 119 Y HA -0.055 4.495 4.550 0.001 0.000 0.292 119 Y C 2.180 177.975 175.900 -0.176 0.000 1.136 119 Y CA 1.325 59.319 58.100 -0.178 0.000 1.255 119 Y CB -1.336 37.109 38.460 -0.025 0.000 0.991 119 Y HN -0.032 nan 8.280 nan 0.000 0.552 120 Q N 1.368 120.668 119.800 -0.835 0.000 2.432 120 Q HA 0.035 4.376 4.340 0.001 0.000 0.205 120 Q C 0.078 175.853 176.000 -0.375 0.000 0.945 120 Q CA 0.420 55.818 55.803 -0.675 0.000 0.924 120 Q CB 0.049 28.427 28.738 -0.601 0.000 1.016 120 Q HN 0.539 nan 8.270 nan 0.000 0.503 121 K N 2.377 122.547 120.400 -0.383 0.000 2.451 121 K HA 0.070 4.390 4.320 0.001 0.000 0.280 121 K C -2.380 174.027 176.600 -0.321 0.000 1.020 121 K CA -1.387 54.689 56.287 -0.352 0.000 1.008 121 K CB 0.209 32.388 32.500 -0.535 0.000 0.917 121 K HN -0.089 nan 8.250 nan 0.000 0.478 122 P HA -0.084 nan 4.420 nan 0.000 0.262 122 P C 0.597 177.780 177.300 -0.195 0.000 1.182 122 P CA 0.811 63.808 63.100 -0.171 0.000 0.761 122 P CB 0.627 32.259 31.700 -0.114 0.000 0.795 123 G N 1.073 109.769 108.800 -0.173 0.000 2.234 123 G HA2 -0.276 3.684 3.960 0.001 0.000 0.235 123 G HA3 -0.276 3.684 3.960 0.001 0.000 0.235 123 G C 0.764 175.533 174.900 -0.218 0.000 0.997 123 G CA 0.265 45.267 45.100 -0.163 0.000 0.623 123 G HN 0.400 nan 8.290 nan 0.000 0.514 124 V N 0.839 120.551 119.914 -0.338 0.000 2.423 124 V HA 0.549 4.670 4.120 0.001 0.000 0.233 124 V C 2.643 178.596 176.094 -0.236 0.000 1.067 124 V CA 2.232 64.277 62.300 -0.425 0.000 1.073 124 V CB -1.022 30.256 31.823 -0.907 0.000 0.715 124 V HN 2.050 nan 8.190 nan 0.000 0.485 125 G N 0.367 109.048 108.800 -0.199 0.000 2.596 125 G HA2 -0.323 3.638 3.960 0.001 0.000 0.295 125 G HA3 -0.323 3.638 3.960 0.001 0.000 0.295 125 G C 0.633 175.550 174.900 0.028 0.000 1.240 125 G CA 0.597 45.671 45.100 -0.044 0.000 0.985 125 G HN 0.406 nan 8.290 nan 0.000 0.555 126 L N 1.134 122.379 121.223 0.037 0.000 2.551 126 L HA 0.049 4.389 4.340 0.001 0.000 0.228 126 L C 2.239 179.134 176.870 0.042 0.000 1.153 126 L CA 0.991 55.858 54.840 0.044 0.000 0.851 126 L CB -0.459 41.619 42.059 0.031 0.000 0.959 126 L HN 0.426 nan 8.230 nan 0.000 0.451 127 D N 0.992 121.407 120.400 0.026 0.000 2.265 127 D HA -0.182 4.459 4.640 0.001 0.000 0.208 127 D C 2.214 178.580 176.300 0.110 0.000 0.977 127 D CA 1.256 55.285 54.000 0.048 0.000 0.871 127 D CB 0.091 40.904 40.800 0.022 0.000 0.925 127 D HN 0.307 nan 8.370 nan 0.000 0.485 128 A N 0.382 123.273 122.820 0.118 0.000 2.076 128 A HA -0.172 4.148 4.320 0.001 0.000 0.220 128 A C 2.246 179.965 177.584 0.226 0.000 1.160 128 A CA 0.740 52.939 52.037 0.271 0.000 0.653 128 A CB -0.660 18.513 19.000 0.289 0.000 0.801 128 A HN 0.257 nan 8.150 nan 0.000 0.455 129 I N -0.449 120.201 120.570 0.134 0.000 2.179 129 I HA -0.261 3.910 4.170 0.001 0.000 0.242 129 I C 2.412 178.604 176.117 0.125 0.000 1.088 129 I CA 1.753 63.117 61.300 0.107 0.000 1.357 129 I CB -0.383 37.657 38.000 0.066 0.000 1.051 129 I HN 0.433 nan 8.210 nan 0.000 0.409 130 N N 0.832 119.601 118.700 0.115 0.000 2.216 130 N HA -0.192 4.548 4.740 0.001 0.000 0.183 130 N C 1.470 177.054 175.510 0.123 0.000 1.017 130 N CA 1.353 54.465 53.050 0.102 0.000 0.861 130 N CB -0.051 38.484 38.487 0.080 0.000 0.986 130 N HN 0.172 nan 8.380 nan 0.000 0.428 131 D N 0.188 120.694 120.400 0.176 0.000 2.133 131 D HA -0.169 4.471 4.640 0.001 0.000 0.195 131 D C 1.778 178.167 176.300 0.148 0.000 0.997 131 D CA 1.422 55.535 54.000 0.188 0.000 0.840 131 D CB -0.595 40.420 40.800 0.357 0.000 0.947 131 D HN 0.440 nan 8.370 nan 0.000 0.452 132 A N 1.378 124.314 122.820 0.194 0.000 1.877 132 A HA -0.210 4.110 4.320 0.001 0.000 0.216 132 A C 1.997 179.739 177.584 0.264 0.000 1.186 132 A CA 1.483 53.673 52.037 0.256 0.000 0.620 132 A CB -0.516 18.634 19.000 0.250 0.000 0.822 132 A HN 0.142 nan 8.150 nan 0.000 0.443 133 N N 0.060 118.862 118.700 0.171 0.000 2.223 133 N HA -0.095 4.645 4.740 0.001 0.000 0.185 133 N C 1.659 177.122 175.510 -0.078 0.000 1.016 133 N CA 1.151 54.208 53.050 0.012 0.000 0.863 133 N CB -0.445 38.068 38.487 0.043 0.000 0.983 133 N HN 0.510 nan 8.380 nan 0.000 0.429 134 L N 0.700 121.920 121.223 -0.006 0.000 2.093 134 L HA -0.082 4.258 4.340 0.001 0.000 0.208 134 L C 2.199 179.044 176.870 -0.042 0.000 1.085 134 L CA 0.671 55.500 54.840 -0.018 0.000 0.755 134 L CB -0.303 41.764 42.059 0.014 0.000 0.904 134 L HN 0.120 nan 8.230 nan 0.000 0.435 135 L N -0.439 120.771 121.223 -0.021 0.000 2.083 135 L HA -0.251 4.090 4.340 0.001 0.000 0.209 135 L C 2.592 179.399 176.870 -0.105 0.000 1.083 135 L CA 1.374 56.206 54.840 -0.013 0.000 0.752 135 L CB -0.482 41.621 42.059 0.074 0.000 0.899 135 L HN 0.364 nan 8.230 nan 0.000 0.433 136 E N 0.525 120.541 120.200 -0.307 0.000 2.047 136 E HA -0.237 4.113 4.350 0.001 0.000 0.191 136 E C 2.229 178.719 176.600 -0.184 0.000 0.987 136 E CA 1.150 57.247 56.400 -0.505 0.000 0.799 136 E CB -0.007 28.951 29.700 -1.237 0.000 0.752 136 E HN 0.438 nan 8.360 nan 0.000 0.449 137 A N 0.594 123.346 122.820 -0.113 0.000 1.972 137 A HA -0.188 4.132 4.320 0.001 0.000 0.219 137 A C 2.440 180.030 177.584 0.011 0.000 1.169 137 A CA 1.345 53.393 52.037 0.019 0.000 0.635 137 A CB -0.931 18.059 19.000 -0.017 0.000 0.810 137 A HN 0.532 nan 8.150 nan 0.000 0.446 138 C N -0.688 118.580 119.300 -0.053 0.000 2.425 138 C HA -0.095 4.365 4.460 0.001 0.000 0.277 138 C C 2.514 177.426 174.990 -0.129 0.000 1.280 138 C CA 0.835 59.816 59.018 -0.061 0.000 1.744 138 C CB -1.380 26.331 27.740 -0.048 0.000 1.989 138 C HN 0.648 nan 8.230 nan 0.000 0.491 139 I N -0.232 120.185 120.570 -0.254 0.000 2.113 139 I HA -0.298 3.873 4.170 0.001 0.000 0.242 139 I C 2.167 177.934 176.117 -0.584 0.000 1.064 139 I CA 2.100 63.078 61.300 -0.537 0.000 1.320 139 I CB -0.520 36.940 38.000 -0.901 0.000 1.028 139 I HN 0.351 nan 8.210 nan 0.000 0.406 140 Y N 0.239 120.457 120.300 -0.135 0.000 2.457 140 Y HA -0.003 4.547 4.550 0.001 0.000 0.292 140 Y C 2.596 178.484 175.900 -0.020 0.000 1.125 140 Y CA 0.473 58.522 58.100 -0.085 0.000 1.254 140 Y CB -0.404 38.011 38.460 -0.074 0.000 1.012 140 Y HN 0.003 nan 8.280 nan 0.000 0.555 141 R N 0.099 120.637 120.500 0.063 0.000 2.081 141 R HA -0.126 4.215 4.340 0.001 0.000 0.235 141 R C 2.052 178.386 176.300 0.055 0.000 1.131 141 R CA 1.364 57.495 56.100 0.053 0.000 0.960 141 R CB -0.752 29.562 30.300 0.023 0.000 0.856 141 R HN 0.389 nan 8.270 nan 0.000 0.436 142 L N 0.669 121.900 121.223 0.013 0.000 2.056 142 L HA -0.146 4.195 4.340 0.001 0.000 0.207 142 L C 2.510 179.439 176.870 0.099 0.000 1.078 142 L CA 0.992 55.868 54.840 0.061 0.000 0.749 142 L CB -0.438 41.582 42.059 -0.064 0.000 0.901 142 L HN 0.167 nan 8.230 nan 0.000 0.433 143 L N -0.068 121.169 121.223 0.022 0.000 2.042 143 L HA -0.259 4.081 4.340 0.001 0.000 0.210 143 L C 2.699 179.738 176.870 0.281 0.000 1.076 143 L CA 1.484 56.406 54.840 0.137 0.000 0.749 143 L CB -0.482 41.632 42.059 0.091 0.000 0.893 143 L HN 0.282 nan 8.230 nan 0.000 0.432 144 K N 0.541 121.089 120.400 0.247 0.000 2.057 144 K HA -0.145 4.175 4.320 0.001 0.000 0.206 144 K C 2.171 178.759 176.600 -0.021 0.000 1.050 144 K CA 1.050 57.408 56.287 0.118 0.000 0.935 144 K CB -0.020 32.560 32.500 0.133 0.000 0.715 144 K HN 0.196 nan 8.250 nan 0.000 0.439 145 L N -0.323 120.921 121.223 0.036 0.000 2.083 145 L HA -0.195 4.145 4.340 0.001 0.000 0.209 145 L C 1.699 178.474 176.870 -0.158 0.000 1.083 145 L CA 1.364 56.170 54.840 -0.057 0.000 0.752 145 L CB -0.196 41.860 42.059 -0.006 0.000 0.899 145 L HN 0.282 nan 8.230 nan 0.000 0.433 146 Y N -3.191 117.048 120.300 -0.100 0.000 2.483 146 Y HA 0.068 4.619 4.550 0.001 0.000 0.258 146 Y C 1.973 177.804 175.900 -0.116 0.000 1.083 146 Y CA 0.037 58.065 58.100 -0.121 0.000 1.283 146 Y CB 0.374 38.748 38.460 -0.143 0.000 1.178 146 Y HN 0.068 nan 8.280 nan 0.000 0.515 147 C N -0.225 119.099 119.300 0.040 0.000 3.642 147 C HA 0.132 4.592 4.460 0.001 0.000 0.305 147 C C 2.339 177.137 174.990 -0.321 0.000 1.492 147 C CA -0.391 58.617 59.018 -0.017 0.000 1.809 147 C CB -0.384 27.496 27.740 0.233 0.000 2.639 147 C HN 0.503 nan 8.230 nan 0.000 0.672 148 R N 2.238 122.381 120.500 -0.595 0.000 2.117 148 R HA -0.135 4.206 4.340 0.001 0.000 0.243 148 R C 1.150 177.043 176.300 -0.678 0.000 1.143 148 R CA 1.742 57.130 56.100 -1.186 0.000 0.968 148 R CB -0.492 29.370 30.300 -0.731 0.000 0.863 148 R HN 0.537 nan 8.270 nan 0.000 0.444 149 E N 0.685 120.654 120.200 -0.385 0.000 2.489 149 E HA 0.031 4.381 4.350 0.001 0.000 0.193 149 E C -0.078 176.384 176.600 -0.230 0.000 1.057 149 E CA -0.081 56.169 56.400 -0.250 0.000 0.866 149 E CB 0.334 29.926 29.700 -0.180 0.000 0.916 149 E HN 0.339 nan 8.360 nan 0.000 0.500 150 Q N 0.684 120.293 119.800 -0.319 0.000 2.259 150 Q HA 0.097 4.438 4.340 0.001 0.000 0.246 150 Q C -1.559 174.218 176.000 -0.372 0.000 0.920 150 Q CA -1.882 53.650 55.803 -0.453 0.000 0.895 150 Q CB 0.671 28.832 28.738 -0.963 0.000 1.220 150 Q HN 0.002 nan 8.270 nan 0.000 0.439 151 P HA -0.120 nan 4.420 nan 0.000 0.223 151 P C 0.530 177.828 177.300 -0.003 0.000 1.151 151 P CA 1.287 64.340 63.100 -0.079 0.000 0.787 151 P CB 0.009 31.720 31.700 0.018 0.000 0.788 152 Y N -4.151 116.219 120.300 0.116 0.000 2.468 152 Y HA 0.227 4.778 4.550 0.001 0.000 0.268 152 Y C 2.203 178.157 175.900 0.091 0.000 1.177 152 Y CA -1.456 56.700 58.100 0.093 0.000 1.265 152 Y CB -1.631 36.914 38.460 0.142 0.000 1.103 152 Y HN -0.222 nan 8.280 nan 0.000 0.522 153 Y N 1.642 121.888 120.300 -0.090 0.000 2.053 153 Y HA -0.296 4.254 4.550 0.001 0.000 0.277 153 Y C 2.180 178.107 175.900 0.045 0.000 1.159 153 Y CA 1.944 60.034 58.100 -0.017 0.000 1.125 153 Y CB -0.742 37.664 38.460 -0.090 0.000 0.969 153 Y HN 0.313 nan 8.280 nan 0.000 0.492 154 L N 1.155 122.305 121.223 -0.122 0.000 2.083 154 L HA -0.223 4.117 4.340 0.001 0.000 0.209 154 L C 1.987 178.756 176.870 -0.168 0.000 1.083 154 L CA 1.925 56.637 54.840 -0.213 0.000 0.752 154 L CB -1.107 40.895 42.059 -0.094 0.000 0.899 154 L HN 0.248 nan 8.230 nan 0.000 0.433 155 N N -0.319 118.281 118.700 -0.167 0.000 2.104 155 N HA -0.201 4.540 4.740 0.001 0.000 0.190 155 N C 1.910 177.247 175.510 -0.288 0.000 1.024 155 N CA 1.820 54.637 53.050 -0.390 0.000 0.853 155 N CB -0.385 37.666 38.487 -0.727 0.000 1.008 155 N HN 0.392 nan 8.380 nan 0.000 0.424 156 L N 0.737 121.928 121.223 -0.053 0.000 2.027 156 L HA -0.076 4.264 4.340 0.001 0.000 0.206 156 L C 2.248 179.270 176.870 0.253 0.000 1.074 156 L CA 0.803 55.745 54.840 0.171 0.000 0.745 156 L CB -0.406 41.838 42.059 0.308 0.000 0.898 156 L HN 0.113 nan 8.230 nan 0.000 0.433 157 I N -0.107 120.505 120.570 0.069 0.000 2.163 157 I HA -0.320 3.850 4.170 0.001 0.000 0.243 157 I C 2.435 178.669 176.117 0.194 0.000 1.085 157 I CA 1.566 62.946 61.300 0.133 0.000 1.347 157 I CB -0.345 37.578 38.000 -0.128 0.000 1.044 157 I HN 0.332 nan 8.210 nan 0.000 0.408 158 E N 0.362 120.595 120.200 0.056 0.000 2.150 158 E HA -0.222 4.128 4.350 0.001 0.000 0.193 158 E C 2.097 178.767 176.600 0.117 0.000 0.985 158 E CA 0.868 57.300 56.400 0.053 0.000 0.814 158 E CB -0.094 29.593 29.700 -0.022 0.000 0.752 158 E HN 0.304 nan 8.360 nan 0.000 0.466 159 L N 0.186 121.480 121.223 0.118 0.000 2.027 159 L HA -0.129 4.211 4.340 0.001 0.000 0.206 159 L C 1.914 178.858 176.870 0.123 0.000 1.074 159 L CA 1.652 56.567 54.840 0.124 0.000 0.745 159 L CB -0.456 41.659 42.059 0.092 0.000 0.898 159 L HN -0.011 nan 8.230 nan 0.000 0.433 160 F N -0.741 119.319 119.950 0.183 0.000 2.146 160 F HA -0.172 4.355 4.527 0.001 0.000 0.298 160 F C 2.243 178.229 175.800 0.311 0.000 1.096 160 F CA 1.509 59.647 58.000 0.230 0.000 1.275 160 F CB -0.442 38.649 39.000 0.151 0.000 1.008 160 F HN 0.019 nan 8.300 nan 0.000 0.480 161 L N -0.607 120.892 121.223 0.460 0.000 2.056 161 L HA -0.225 4.115 4.340 0.001 0.000 0.207 161 L C 2.511 179.542 176.870 0.268 0.000 1.078 161 L CA 1.431 56.460 54.840 0.315 0.000 0.749 161 L CB -0.702 41.439 42.059 0.136 0.000 0.901 161 L HN 0.134 nan 8.230 nan 0.000 0.433 162 Q N 0.063 119.990 119.800 0.213 0.000 2.050 162 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 162 Q C 2.208 178.333 176.000 0.208 0.000 0.980 162 Q CA 2.317 58.235 55.803 0.191 0.000 0.840 162 Q CB -0.153 28.665 28.738 0.132 0.000 0.898 162 Q HN 0.317 nan 8.270 nan 0.000 0.424 163 S N -0.034 115.790 115.700 0.206 0.000 2.383 163 S HA -0.159 4.312 4.470 0.001 0.000 0.229 163 S C 2.050 176.810 174.600 0.267 0.000 1.030 163 S CA 1.225 59.550 58.200 0.208 0.000 1.002 163 S CB -0.372 62.951 63.200 0.204 0.000 0.829 163 S HN 0.446 nan 8.310 nan 0.000 0.467 164 S N 0.441 116.384 115.700 0.404 0.000 2.368 164 S HA -0.087 4.384 4.470 0.001 0.000 0.224 164 S C 1.631 176.512 174.600 0.469 0.000 1.029 164 S CA 1.098 59.658 58.200 0.600 0.000 0.988 164 S CB -0.486 63.102 63.200 0.647 0.000 0.838 164 S HN 0.638 nan 8.310 nan 0.000 0.462 165 Y N 2.447 122.887 120.300 0.235 0.000 2.128 165 Y HA -0.214 4.337 4.550 0.001 0.000 0.284 165 Y C 2.355 178.327 175.900 0.120 0.000 1.154 165 Y CA 1.701 59.896 58.100 0.158 0.000 1.149 165 Y CB -0.763 37.756 38.460 0.098 0.000 0.976 165 Y HN 0.247 nan 8.280 nan 0.000 0.505 166 Q N -0.848 118.940 119.800 -0.020 0.000 2.096 166 Q HA -0.189 4.152 4.340 0.001 0.000 0.204 166 Q C 2.133 178.143 176.000 0.017 0.000 0.982 166 Q CA 2.509 58.259 55.803 -0.089 0.000 0.850 166 Q CB -0.324 28.227 28.738 -0.312 0.000 0.901 166 Q HN 0.449 nan 8.270 nan 0.000 0.422 167 T N 0.694 115.234 114.554 -0.024 0.000 2.821 167 T HA -0.138 4.212 4.350 0.001 0.000 0.267 167 T C 1.407 176.016 174.700 -0.152 0.000 1.046 167 T CA 1.359 63.348 62.100 -0.185 0.000 1.139 167 T CB -0.125 68.270 68.868 -0.788 0.000 0.871 167 T HN 0.327 nan 8.240 nan 0.000 0.454 168 E N 0.465 120.652 120.200 -0.022 0.000 2.106 168 E HA -0.042 4.309 4.350 0.001 0.000 0.192 168 E C 2.120 178.683 176.600 -0.063 0.000 0.984 168 E CA 0.577 57.008 56.400 0.052 0.000 0.806 168 E CB -0.091 29.716 29.700 0.179 0.000 0.750 168 E HN 0.298 nan 8.360 nan 0.000 0.458 169 I N 0.952 121.400 120.570 -0.204 0.000 2.163 169 I HA -0.183 3.987 4.170 0.001 0.000 0.243 169 I C 2.503 178.532 176.117 -0.148 0.000 1.085 169 I CA 1.622 62.762 61.300 -0.267 0.000 1.347 169 I CB -1.663 36.041 38.000 -0.493 0.000 1.044 169 I HN 0.166 nan 8.210 nan 0.000 0.408 170 G N 0.323 109.105 108.800 -0.030 0.000 2.476 170 G HA2 -0.262 3.698 3.960 0.001 0.000 0.218 170 G HA3 -0.262 3.698 3.960 0.001 0.000 0.218 170 G C 1.525 176.429 174.900 0.006 0.000 1.164 170 G CA 0.398 45.530 45.100 0.053 0.000 0.768 170 G HN 0.352 nan 8.290 nan 0.000 0.560 171 Q N 0.118 119.911 119.800 -0.011 0.000 2.084 171 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 171 Q C 2.856 178.858 176.000 0.004 0.000 0.978 171 Q CA 1.692 57.496 55.803 0.001 0.000 0.844 171 Q CB -0.994 27.752 28.738 0.013 0.000 0.898 171 Q HN 0.451 nan 8.270 nan 0.000 0.426 172 T N 2.000 116.548 114.554 -0.010 0.000 2.684 172 T HA -0.114 4.237 4.350 0.001 0.000 0.267 172 T C 2.064 176.759 174.700 -0.008 0.000 1.036 172 T CA 0.942 63.036 62.100 -0.011 0.000 1.148 172 T CB -0.249 68.601 68.868 -0.030 0.000 0.863 172 T HN 0.179 nan 8.240 nan 0.000 0.436 173 L N 0.652 121.860 121.223 -0.024 0.000 2.046 173 L HA -0.120 4.220 4.340 0.001 0.000 0.208 173 L C 2.558 179.443 176.870 0.026 0.000 1.077 173 L CA 1.624 56.459 54.840 -0.008 0.000 0.747 173 L CB -0.582 41.460 42.059 -0.028 0.000 0.896 173 L HN 0.309 nan 8.230 nan 0.000 0.432 174 D N 0.191 120.605 120.400 0.023 0.000 2.104 174 D HA -0.208 4.433 4.640 0.001 0.000 0.194 174 D C 2.246 178.579 176.300 0.056 0.000 0.994 174 D CA 1.338 55.361 54.000 0.038 0.000 0.830 174 D CB 0.060 40.876 40.800 0.027 0.000 0.959 174 D HN 0.200 nan 8.370 nan 0.000 0.452 175 L N -0.230 121.019 121.223 0.042 0.000 2.095 175 L HA -0.021 4.320 4.340 0.001 0.000 0.204 175 L C 2.568 179.472 176.870 0.057 0.000 1.080 175 L CA 0.353 55.221 54.840 0.046 0.000 0.759 175 L CB -0.370 41.707 42.059 0.030 0.000 0.914 175 L HN 0.163 nan 8.230 nan 0.000 0.439 176 L N -0.439 120.813 121.223 0.048 0.000 2.079 176 L HA -0.195 4.145 4.340 0.001 0.000 0.210 176 L C 2.358 179.275 176.870 0.078 0.000 1.081 176 L CA 1.438 56.308 54.840 0.050 0.000 0.752 176 L CB -0.670 41.409 42.059 0.033 0.000 0.896 176 L HN 0.284 nan 8.230 nan 0.000 0.433 177 T N -0.939 113.681 114.554 0.110 0.000 3.088 177 T HA 0.135 4.485 4.350 0.001 0.000 0.259 177 T C 0.905 175.765 174.700 0.268 0.000 1.122 177 T CA 0.777 62.985 62.100 0.181 0.000 1.095 177 T CB 0.056 69.049 68.868 0.209 0.000 0.930 177 T HN 0.312 nan 8.240 nan 0.000 0.508 178 A N 2.400 125.339 122.820 0.197 0.000 3.218 178 A HA 0.555 4.875 4.320 0.001 0.000 0.321 178 A C -2.799 174.867 177.584 0.136 0.000 1.012 178 A CA -1.481 50.686 52.037 0.217 0.000 0.948 178 A CB 0.149 19.252 19.000 0.171 0.000 1.050 178 A HN 0.126 nan 8.150 nan 0.000 0.492 179 P HA 0.165 nan 4.420 nan 0.000 0.267 179 P C -0.103 177.236 177.300 0.066 0.000 1.209 179 P CA 0.193 63.334 63.100 0.069 0.000 0.763 179 P CB 0.470 32.200 31.700 0.050 0.000 0.816 180 Q N 2.273 122.101 119.800 0.047 0.000 2.364 180 Q HA 0.358 4.698 4.340 0.001 0.000 0.267 180 Q C 1.053 177.069 176.000 0.027 0.000 0.999 180 Q CA 0.007 55.830 55.803 0.034 0.000 0.886 180 Q CB -0.135 28.615 28.738 0.021 0.000 1.243 180 Q HN 0.702 nan 8.270 nan 0.000 0.415 181 G N 2.078 110.891 108.800 0.023 0.000 2.220 181 G HA2 -0.326 3.634 3.960 0.001 0.000 0.269 181 G HA3 -0.326 3.634 3.960 0.001 0.000 0.269 181 G C -0.061 174.851 174.900 0.021 0.000 0.977 181 G CA 0.315 45.425 45.100 0.017 0.000 0.634 181 G HN 0.765 nan 8.290 nan 0.000 0.539 182 N N 0.308 119.026 118.700 0.029 0.000 2.626 182 N HA 0.434 5.174 4.740 0.001 0.000 0.249 182 N C 0.007 175.533 175.510 0.026 0.000 1.021 182 N CA 0.217 53.280 53.050 0.022 0.000 0.886 182 N CB 1.299 39.797 38.487 0.018 0.000 1.149 182 N HN 0.705 nan 8.380 nan 0.000 0.517 183 V N 0.627 120.553 119.914 0.020 0.000 2.368 183 V HA 0.543 4.663 4.120 0.001 0.000 0.266 183 V C -0.167 175.889 176.094 -0.064 0.000 1.045 183 V CA -0.590 61.717 62.300 0.012 0.000 0.899 183 V CB 1.072 32.925 31.823 0.050 0.000 1.006 183 V HN 0.353 nan 8.190 nan 0.000 0.470 184 D N 3.905 124.208 120.400 -0.162 0.000 2.696 184 D HA 0.447 5.088 4.640 0.001 0.000 0.251 184 D C 0.625 176.628 176.300 -0.496 0.000 1.188 184 D CA -0.444 53.423 54.000 -0.222 0.000 0.876 184 D CB 2.297 43.006 40.800 -0.151 0.000 1.334 184 D HN 0.536 nan 8.370 nan 0.000 0.540 185 L N 2.796 123.779 121.223 -0.401 0.000 2.395 185 L HA 0.019 4.359 4.340 0.001 0.000 0.218 185 L C 2.337 179.012 176.870 -0.326 0.000 1.130 185 L CA 0.140 54.670 54.840 -0.517 0.000 0.826 185 L CB 0.053 41.938 42.059 -0.289 0.000 0.941 185 L HN 0.308 nan 8.230 nan 0.000 0.451 186 V N 0.706 120.514 119.914 -0.177 0.000 2.594 186 V HA -0.247 3.873 4.120 0.001 0.000 0.253 186 V C 2.556 178.602 176.094 -0.080 0.000 1.069 186 V CA 1.659 63.920 62.300 -0.065 0.000 1.082 186 V CB -0.364 31.439 31.823 -0.034 0.000 0.680 186 V HN 0.478 nan 8.190 nan 0.000 0.469 187 R N -0.653 119.732 120.500 -0.191 0.000 2.148 187 R HA -0.025 4.315 4.340 0.001 0.000 0.227 187 R C 0.549 176.927 176.300 0.131 0.000 1.103 187 R CA 0.679 56.736 56.100 -0.070 0.000 0.983 187 R CB -0.298 29.934 30.300 -0.114 0.000 0.874 187 R HN 0.439 nan 8.270 nan 0.000 0.451 188 F N 2.538 122.503 119.950 0.024 0.000 2.661 188 F HA 0.094 4.622 4.527 0.001 0.000 0.356 188 F C 0.983 176.789 175.800 0.009 0.000 1.244 188 F CA -0.773 57.238 58.000 0.019 0.000 1.290 188 F CB -1.045 37.932 39.000 -0.038 0.000 1.677 188 F HN -0.070 nan 8.300 nan 0.000 0.649 189 T N -3.188 111.494 114.554 0.214 0.000 2.936 189 T HA 0.309 4.659 4.350 0.001 0.000 0.282 189 T C 1.180 175.959 174.700 0.131 0.000 1.003 189 T CA -0.608 61.568 62.100 0.125 0.000 1.005 189 T CB 2.018 70.945 68.868 0.097 0.000 1.097 189 T HN 0.300 nan 8.240 nan 0.000 0.532 190 E N 0.524 120.773 120.200 0.081 0.000 2.072 190 E HA -0.111 4.239 4.350 0.001 0.000 0.191 190 E C 2.059 178.759 176.600 0.167 0.000 0.985 190 E CA 1.373 57.836 56.400 0.105 0.000 0.801 190 E CB -0.129 29.601 29.700 0.051 0.000 0.750 190 E HN 0.740 nan 8.360 nan 0.000 0.452 191 K N -0.062 120.412 120.400 0.124 0.000 2.057 191 K HA -0.209 4.111 4.320 0.001 0.000 0.207 191 K C 2.295 178.974 176.600 0.131 0.000 1.049 191 K CA 1.407 57.763 56.287 0.116 0.000 0.931 191 K CB -0.096 32.455 32.500 0.085 0.000 0.714 191 K HN -0.063 nan 8.250 nan 0.000 0.440 192 R N 0.020 120.605 120.500 0.141 0.000 2.075 192 R HA -0.174 4.167 4.340 0.001 0.000 0.232 192 R C 2.100 178.491 176.300 0.152 0.000 1.126 192 R CA 1.672 57.855 56.100 0.139 0.000 0.963 192 R CB -1.068 29.325 30.300 0.155 0.000 0.858 192 R HN 0.366 nan 8.270 nan 0.000 0.435 193 Y N 1.105 121.457 120.300 0.087 0.000 2.097 193 Y HA -0.192 4.359 4.550 0.001 0.000 0.282 193 Y C 1.712 177.671 175.900 0.099 0.000 1.152 193 Y CA 2.217 60.368 58.100 0.085 0.000 1.136 193 Y CB -0.083 38.423 38.460 0.076 0.000 0.975 193 Y HN 0.048 nan 8.280 nan 0.000 0.498 194 K N -0.523 119.971 120.400 0.156 0.000 2.097 194 K HA -0.147 4.173 4.320 0.001 0.000 0.206 194 K C 2.289 178.906 176.600 0.029 0.000 1.049 194 K CA 1.498 57.836 56.287 0.085 0.000 0.933 194 K CB -0.222 32.370 32.500 0.153 0.000 0.717 194 K HN 0.214 nan 8.250 nan 0.000 0.442 195 S N 1.162 116.906 115.700 0.073 0.000 2.368 195 S HA -0.082 4.388 4.470 0.001 0.000 0.224 195 S C 1.939 176.626 174.600 0.146 0.000 1.029 195 S CA 0.992 59.276 58.200 0.141 0.000 0.988 195 S CB -0.180 63.092 63.200 0.120 0.000 0.838 195 S HN 0.196 nan 8.310 nan 0.000 0.462 196 I N 1.640 122.219 120.570 0.016 0.000 2.127 196 I HA -0.184 3.986 4.170 0.001 0.000 0.241 196 I C 2.469 178.573 176.117 -0.022 0.000 1.075 196 I CA 1.436 62.729 61.300 -0.012 0.000 1.334 196 I CB -0.592 37.356 38.000 -0.087 0.000 1.040 196 I HN 0.270 nan 8.210 nan 0.000 0.405 197 V N -1.059 118.749 119.914 -0.177 0.000 2.548 197 V HA -0.201 3.919 4.120 0.001 0.000 0.249 197 V C 2.438 178.508 176.094 -0.041 0.000 1.055 197 V CA 1.608 63.824 62.300 -0.141 0.000 1.065 197 V CB -0.872 30.778 31.823 -0.289 0.000 0.681 197 V HN 0.379 nan 8.190 nan 0.000 0.462 198 K N -0.335 120.041 120.400 -0.040 0.000 2.020 198 K HA -0.235 4.085 4.320 0.001 0.000 0.212 198 K C 2.091 178.650 176.600 -0.068 0.000 1.050 198 K CA 2.636 58.844 56.287 -0.131 0.000 0.929 198 K CB -0.501 31.925 32.500 -0.124 0.000 0.714 198 K HN 0.588 nan 8.250 nan 0.000 0.443 199 Y N 0.546 120.936 120.300 0.150 0.000 2.269 199 Y HA -0.068 4.482 4.550 0.001 0.000 0.294 199 Y C 2.226 178.227 175.900 0.167 0.000 1.120 199 Y CA 1.642 59.903 58.100 0.267 0.000 1.159 199 Y CB 0.031 38.559 38.460 0.114 0.000 1.024 199 Y HN 0.176 nan 8.280 nan 0.000 0.532 200 K N -1.474 119.054 120.400 0.214 0.000 2.296 200 K HA 0.025 4.345 4.320 0.001 0.000 0.200 200 K C 0.917 177.633 176.600 0.192 0.000 1.048 200 K CA 1.803 58.162 56.287 0.120 0.000 0.966 200 K CB -0.045 32.493 32.500 0.064 0.000 0.754 200 K HN 0.088 nan 8.250 nan 0.000 0.466 201 T N -0.502 114.168 114.554 0.193 0.000 3.250 201 T HA 0.256 4.606 4.350 0.001 0.000 0.265 201 T C 1.812 176.550 174.700 0.063 0.000 0.973 201 T CA 0.226 62.440 62.100 0.190 0.000 1.040 201 T CB 0.185 69.159 68.868 0.178 0.000 1.167 201 T HN 0.265 nan 8.240 nan 0.000 0.471 202 A N 1.079 123.916 122.820 0.028 0.000 1.902 202 A HA 0.071 4.391 4.320 0.001 0.000 0.217 202 A C 1.827 179.381 177.584 -0.050 0.000 1.181 202 A CA 1.429 53.432 52.037 -0.058 0.000 0.623 202 A CB -0.952 17.885 19.000 -0.271 0.000 0.818 202 A HN 0.386 nan 8.150 nan 0.000 0.443 203 F N -0.856 119.119 119.950 0.042 0.000 2.075 203 F HA -0.163 4.364 4.527 0.001 0.000 0.297 203 F C 2.429 178.312 175.800 0.139 0.000 1.113 203 F CA 1.934 59.997 58.000 0.104 0.000 1.218 203 F CB -1.081 37.955 39.000 0.059 0.000 0.984 203 F HN 0.538 nan 8.300 nan 0.000 0.472 204 Y N -1.454 118.966 120.300 0.200 0.000 2.395 204 Y HA 0.065 4.616 4.550 0.001 0.000 0.293 204 Y C 2.031 177.915 175.900 -0.026 0.000 1.123 204 Y CA 1.077 59.224 58.100 0.077 0.000 1.227 204 Y CB -1.032 37.446 38.460 0.029 0.000 1.012 204 Y HN -0.099 nan 8.280 nan 0.000 0.552 205 S N -0.516 114.669 115.700 -0.857 0.000 2.478 205 S HA 0.141 4.611 4.470 0.001 0.000 0.222 205 S C 0.838 174.839 174.600 -0.998 0.000 1.008 205 S CA 0.911 58.468 58.200 -1.073 0.000 0.928 205 S CB -0.208 62.303 63.200 -1.149 0.000 0.781 205 S HN 0.525 nan 8.310 nan 0.000 0.518 206 F N -2.078 117.707 119.950 -0.274 0.000 2.496 206 F HA 0.320 4.847 4.527 0.001 0.000 0.274 206 F C 1.672 177.444 175.800 -0.047 0.000 0.924 206 F CA -0.493 57.411 58.000 -0.160 0.000 1.147 206 F CB -0.396 38.517 39.000 -0.145 0.000 0.969 206 F HN 0.044 nan 8.300 nan 0.000 0.749 207 Y N 1.258 121.605 120.300 0.077 0.000 2.133 207 Y HA -0.157 4.393 4.550 0.001 0.000 0.287 207 Y C 2.303 178.231 175.900 0.046 0.000 1.134 207 Y CA 1.440 59.585 58.100 0.074 0.000 1.133 207 Y CB -0.709 37.824 38.460 0.121 0.000 0.987 207 Y HN 0.050 nan 8.280 nan 0.000 0.502 208 L N 1.197 122.367 121.223 -0.089 0.000 1.978 208 L HA -0.167 4.174 4.340 0.001 0.000 0.218 208 L C -0.856 175.835 176.870 -0.297 0.000 1.075 208 L CA 2.489 57.193 54.840 -0.227 0.000 0.767 208 L CB -1.907 40.090 42.059 -0.104 0.000 0.890 208 L HN 0.123 nan 8.230 nan 0.000 0.434 209 P HA -0.130 nan 4.420 nan 0.000 0.215 209 P C 2.110 179.289 177.300 -0.202 0.000 1.157 209 P CA 1.376 64.358 63.100 -0.197 0.000 0.863 209 P CB -0.108 31.472 31.700 -0.200 0.000 0.787 210 I N -0.234 120.204 120.570 -0.220 0.000 2.202 210 I HA -0.176 3.994 4.170 0.001 0.000 0.242 210 I C 2.273 178.218 176.117 -0.288 0.000 1.091 210 I CA 1.617 62.779 61.300 -0.230 0.000 1.368 210 I CB -1.841 36.047 38.000 -0.186 0.000 1.058 210 I HN -0.093 nan 8.210 nan 0.000 0.410 211 A N 1.073 123.632 122.820 -0.435 0.000 1.908 211 A HA -0.184 4.136 4.320 0.001 0.000 0.218 211 A C 2.602 180.085 177.584 -0.168 0.000 1.181 211 A CA 2.240 54.010 52.037 -0.445 0.000 0.627 211 A CB -0.821 17.674 19.000 -0.841 0.000 0.818 211 A HN 0.429 nan 8.150 nan 0.000 0.445 212 A N -0.131 122.620 122.820 -0.114 0.000 1.865 212 A HA 0.102 4.422 4.320 0.001 0.000 0.217 212 A C 2.558 180.141 177.584 -0.002 0.000 1.191 212 A CA 2.438 54.492 52.037 0.029 0.000 0.623 212 A CB -1.185 17.806 19.000 -0.014 0.000 0.826 212 A HN 1.160 nan 8.150 nan 0.000 0.444 213 A N -0.644 122.139 122.820 -0.061 0.000 1.902 213 A HA -0.153 4.167 4.320 0.001 0.000 0.217 213 A C 2.280 179.842 177.584 -0.037 0.000 1.181 213 A CA 1.927 53.953 52.037 -0.019 0.000 0.623 213 A CB -0.602 18.377 19.000 -0.035 0.000 0.818 213 A HN 0.557 nan 8.150 nan 0.000 0.443 214 M N -1.994 117.528 119.600 -0.129 0.000 2.073 214 M HA -0.213 4.267 4.480 0.001 0.000 0.258 214 M C 2.204 178.467 176.300 -0.061 0.000 1.070 214 M CA 1.882 57.077 55.300 -0.175 0.000 1.103 214 M CB -0.660 31.702 32.600 -0.397 0.000 1.321 214 M HN 0.526 nan 8.290 nan 0.000 0.405 215 Y N 0.079 120.409 120.300 0.050 0.000 2.224 215 Y HA -0.139 4.411 4.550 0.001 0.000 0.289 215 Y C 2.368 178.208 175.900 -0.101 0.000 1.146 215 Y CA 1.342 59.477 58.100 0.059 0.000 1.182 215 Y CB -0.687 37.820 38.460 0.078 0.000 0.983 215 Y HN 0.225 nan 8.280 nan 0.000 0.524 216 M N -1.107 118.391 119.600 -0.170 0.000 2.279 216 M HA -0.139 4.341 4.480 0.001 0.000 0.264 216 M C 2.005 178.294 176.300 -0.019 0.000 1.062 216 M CA 1.499 56.494 55.300 -0.508 0.000 1.099 216 M CB -0.256 32.116 32.600 -0.380 0.000 1.394 216 M HN 0.238 nan 8.290 nan 0.000 0.426 217 A N -0.328 122.512 122.820 0.034 0.000 2.278 217 A HA 0.406 4.726 4.320 0.001 0.000 0.212 217 A C 1.636 179.258 177.584 0.064 0.000 1.213 217 A CA 0.674 52.722 52.037 0.019 0.000 0.840 217 A CB -0.756 18.209 19.000 -0.058 0.000 0.866 217 A HN 0.638 nan 8.150 nan 0.000 0.489 218 G N -0.587 108.294 108.800 0.136 0.000 2.162 218 G HA2 -0.240 3.720 3.960 0.001 0.000 0.260 218 G HA3 -0.240 3.720 3.960 0.001 0.000 0.260 218 G C 0.155 175.145 174.900 0.149 0.000 0.976 218 G CA 0.316 45.519 45.100 0.172 0.000 0.655 218 G HN 0.550 nan 8.290 nan 0.000 0.533 219 I N 2.248 122.882 120.570 0.106 0.000 2.278 219 I HA 0.258 4.428 4.170 0.001 0.000 0.296 219 I C 0.704 176.923 176.117 0.169 0.000 1.121 219 I CA 0.094 61.439 61.300 0.075 0.000 1.267 219 I CB 0.639 38.615 38.000 -0.041 0.000 1.447 219 I HN 0.229 nan 8.210 nan 0.000 0.509 220 D N 3.427 123.979 120.400 0.253 0.000 2.469 220 D HA 0.069 4.709 4.640 0.001 0.000 0.215 220 D C 0.828 177.302 176.300 0.290 0.000 1.154 220 D CA -0.214 54.006 54.000 0.367 0.000 0.832 220 D CB 0.285 41.329 40.800 0.407 0.000 1.008 220 D HN 0.369 nan 8.370 nan 0.000 0.506 221 G N 1.061 110.014 108.800 0.255 0.000 2.365 221 G HA2 0.054 4.015 3.960 0.001 0.000 0.249 221 G HA3 0.054 4.015 3.960 0.001 0.000 0.249 221 G C 0.654 175.705 174.900 0.252 0.000 1.288 221 G CA -0.324 44.898 45.100 0.204 0.000 0.887 221 G HN 0.170 nan 8.290 nan 0.000 0.524 222 E N 1.620 121.922 120.200 0.169 0.000 2.118 222 E HA -0.233 4.117 4.350 0.001 0.000 0.195 222 E C 2.161 178.853 176.600 0.153 0.000 0.992 222 E CA 1.446 57.936 56.400 0.151 0.000 0.804 222 E CB 0.115 29.875 29.700 0.099 0.000 0.741 222 E HN 0.448 nan 8.360 nan 0.000 0.458 223 K N 0.961 121.435 120.400 0.123 0.000 2.057 223 K HA -0.158 4.163 4.320 0.001 0.000 0.206 223 K C 1.773 178.431 176.600 0.097 0.000 1.050 223 K CA 1.756 58.100 56.287 0.096 0.000 0.935 223 K CB -0.095 32.452 32.500 0.078 0.000 0.715 223 K HN 0.032 nan 8.250 nan 0.000 0.439 224 E N -0.316 119.944 120.200 0.101 0.000 2.110 224 E HA -0.135 4.215 4.350 0.001 0.000 0.193 224 E C 2.039 178.646 176.600 0.011 0.000 0.988 224 E CA 1.360 57.787 56.400 0.045 0.000 0.804 224 E CB -0.275 29.427 29.700 0.003 0.000 0.745 224 E HN 0.455 nan 8.360 nan 0.000 0.458 225 H N -0.656 118.452 119.070 0.063 0.000 2.428 225 H HA 0.110 4.666 4.556 0.001 0.000 0.296 225 H C 1.898 177.279 175.328 0.088 0.000 1.062 225 H CA 1.195 57.319 56.048 0.126 0.000 1.350 225 H CB 0.099 29.954 29.762 0.156 0.000 1.403 225 H HN 0.214 nan 8.280 nan 0.000 0.533 226 A N 1.366 124.263 122.820 0.128 0.000 1.930 226 A HA -0.158 4.162 4.320 0.001 0.000 0.217 226 A C 2.182 179.716 177.584 -0.083 0.000 1.175 226 A CA 1.275 53.315 52.037 0.005 0.000 0.627 226 A CB -0.155 18.853 19.000 0.013 0.000 0.815 226 A HN 0.334 nan 8.150 nan 0.000 0.443 227 N N 0.580 119.257 118.700 -0.039 0.000 2.171 227 N HA -0.053 4.687 4.740 0.001 0.000 0.184 227 N C 1.900 177.320 175.510 -0.151 0.000 1.021 227 N CA 1.551 54.540 53.050 -0.101 0.000 0.854 227 N CB -0.627 37.908 38.487 0.081 0.000 0.994 227 N HN 0.426 nan 8.380 nan 0.000 0.426 228 A N 1.198 124.016 122.820 -0.002 0.000 1.940 228 A HA -0.177 4.144 4.320 0.001 0.000 0.219 228 A C 2.155 179.774 177.584 0.057 0.000 1.176 228 A CA 1.568 53.671 52.037 0.111 0.000 0.631 228 A CB -0.486 18.652 19.000 0.231 0.000 0.814 228 A HN 0.297 nan 8.150 nan 0.000 0.446 229 K N -0.412 120.000 120.400 0.020 0.000 2.148 229 K HA -0.148 4.172 4.320 0.001 0.000 0.204 229 K C 1.843 178.312 176.600 -0.218 0.000 1.050 229 K CA 1.198 57.434 56.287 -0.084 0.000 0.942 229 K CB -0.066 32.276 32.500 -0.264 0.000 0.724 229 K HN 0.243 nan 8.250 nan 0.000 0.446 230 K N 0.772 120.967 120.400 -0.341 0.000 2.044 230 K HA -0.167 4.153 4.320 0.001 0.000 0.210 230 K C 2.122 178.502 176.600 -0.368 0.000 1.049 230 K CA 1.531 57.532 56.287 -0.476 0.000 0.927 230 K CB -0.355 31.524 32.500 -1.035 0.000 0.713 230 K HN 0.281 nan 8.250 nan 0.000 0.443 231 I N 0.906 121.260 120.570 -0.359 0.000 2.163 231 I HA -0.251 3.919 4.170 0.001 0.000 0.240 231 I C 2.364 178.385 176.117 -0.160 0.000 1.081 231 I CA 0.985 62.106 61.300 -0.297 0.000 1.353 231 I CB -0.288 37.410 38.000 -0.503 0.000 1.054 231 I HN 0.013 nan 8.210 nan 0.000 0.407 232 L N 0.156 121.347 121.223 -0.054 0.000 2.093 232 L HA -0.177 4.163 4.340 0.001 0.000 0.208 232 L C 2.474 179.281 176.870 -0.105 0.000 1.085 232 L CA 1.120 55.983 54.840 0.039 0.000 0.755 232 L CB -0.488 41.706 42.059 0.223 0.000 0.904 232 L HN 0.265 nan 8.230 nan 0.000 0.435 233 L N -0.777 120.338 121.223 -0.181 0.000 2.141 233 L HA -0.139 4.202 4.340 0.001 0.000 0.209 233 L C 2.702 179.442 176.870 -0.216 0.000 1.094 233 L CA 0.842 55.512 54.840 -0.283 0.000 0.763 233 L CB -0.486 41.336 42.059 -0.394 0.000 0.908 233 L HN 0.279 nan 8.230 nan 0.000 0.437 234 E N 0.096 120.201 120.200 -0.158 0.000 2.072 234 E HA -0.188 4.162 4.350 0.001 0.000 0.191 234 E C 2.269 178.825 176.600 -0.074 0.000 0.985 234 E CA 1.248 57.608 56.400 -0.066 0.000 0.801 234 E CB -0.169 29.510 29.700 -0.035 0.000 0.750 234 E HN 0.501 nan 8.360 nan 0.000 0.452 235 M N -0.093 119.397 119.600 -0.183 0.000 2.108 235 M HA -0.132 4.348 4.480 0.001 0.000 0.261 235 M C 2.334 178.267 176.300 -0.612 0.000 1.066 235 M CA 1.813 56.929 55.300 -0.306 0.000 1.107 235 M CB -0.580 31.765 32.600 -0.425 0.000 1.356 235 M HN 0.123 nan 8.290 nan 0.000 0.406 236 G N -0.375 107.971 108.800 -0.757 0.000 2.408 236 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 236 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 236 G C 1.333 176.140 174.900 -0.155 0.000 1.150 236 G CA 0.881 45.616 45.100 -0.609 0.000 0.776 236 G HN 0.563 nan 8.290 nan 0.000 0.542 237 E N -0.365 119.780 120.200 -0.091 0.000 2.077 237 E HA -0.163 4.188 4.350 0.001 0.000 0.193 237 E C 2.049 178.705 176.600 0.094 0.000 0.989 237 E CA 0.897 57.314 56.400 0.028 0.000 0.800 237 E CB -0.288 29.459 29.700 0.079 0.000 0.746 237 E HN 0.397 nan 8.360 nan 0.000 0.452 238 F N 0.510 120.482 119.950 0.036 0.000 2.134 238 F HA -0.171 4.356 4.527 0.001 0.000 0.299 238 F C 1.912 177.734 175.800 0.036 0.000 1.097 238 F CA 1.501 59.554 58.000 0.088 0.000 1.264 238 F CB -0.598 38.443 39.000 0.067 0.000 1.001 238 F HN 0.107 nan 8.300 nan 0.000 0.479 239 F N 1.142 120.844 119.950 -0.413 0.000 2.161 239 F HA -0.237 4.291 4.527 0.001 0.000 0.300 239 F C 2.497 178.128 175.800 -0.282 0.000 1.089 239 F CA 2.058 59.836 58.000 -0.370 0.000 1.282 239 F CB -0.509 38.482 39.000 -0.016 0.000 1.010 239 F HN 0.144 nan 8.300 nan 0.000 0.485 240 Q N 0.708 120.483 119.800 -0.042 0.000 2.187 240 Q HA -0.065 4.275 4.340 0.001 0.000 0.199 240 Q C 1.997 177.938 176.000 -0.099 0.000 0.957 240 Q CA 1.686 57.465 55.803 -0.039 0.000 0.857 240 Q CB -0.432 28.338 28.738 0.054 0.000 0.929 240 Q HN 0.613 nan 8.270 nan 0.000 0.453 241 I N 0.256 120.729 120.570 -0.162 0.000 2.226 241 I HA -0.301 3.869 4.170 0.001 0.000 0.245 241 I C 2.500 178.392 176.117 -0.376 0.000 1.100 241 I CA 1.535 62.663 61.300 -0.286 0.000 1.374 241 I CB -0.291 37.320 38.000 -0.649 0.000 1.057 241 I HN 0.403 nan 8.210 nan 0.000 0.413 242 Q N 0.823 120.307 119.800 -0.527 0.000 2.124 242 Q HA -0.305 4.035 4.340 0.001 0.000 0.202 242 Q C 1.751 177.524 176.000 -0.379 0.000 0.977 242 Q CA 2.298 57.835 55.803 -0.443 0.000 0.850 242 Q CB -0.076 28.271 28.738 -0.651 0.000 0.901 242 Q HN 0.471 nan 8.270 nan 0.000 0.429 243 D N 0.009 120.159 120.400 -0.417 0.000 2.144 243 D HA -0.175 4.465 4.640 0.001 0.000 0.199 243 D C 1.224 177.432 176.300 -0.154 0.000 0.984 243 D CA 1.600 55.422 54.000 -0.297 0.000 0.834 243 D CB -0.006 40.643 40.800 -0.253 0.000 0.955 243 D HN 0.309 nan 8.370 nan 0.000 0.465 244 D N -0.857 119.491 120.400 -0.087 0.000 2.117 244 D HA -0.177 4.463 4.640 0.001 0.000 0.198 244 D C 1.693 177.972 176.300 -0.035 0.000 0.982 244 D CA 0.727 54.727 54.000 0.000 0.000 0.828 244 D CB -0.654 40.228 40.800 0.137 0.000 0.967 244 D HN 0.349 nan 8.370 nan 0.000 0.464 245 Y N 1.587 121.737 120.300 -0.251 0.000 2.081 245 Y HA -0.192 4.358 4.550 0.001 0.000 0.280 245 Y C 2.121 177.906 175.900 -0.192 0.000 1.163 245 Y CA 1.494 59.396 58.100 -0.330 0.000 1.135 245 Y CB -0.493 37.277 38.460 -1.151 0.000 0.970 245 Y HN -0.089 nan 8.280 nan 0.000 0.498 246 L N -0.034 121.020 121.223 -0.281 0.000 2.275 246 L HA -0.159 4.181 4.340 0.001 0.000 0.215 246 L C 2.038 178.772 176.870 -0.227 0.000 1.119 246 L CA 1.477 56.164 54.840 -0.255 0.000 0.790 246 L CB -0.613 41.368 42.059 -0.129 0.000 0.919 246 L HN 0.243 nan 8.230 nan 0.000 0.443 247 D N 0.089 120.375 120.400 -0.191 0.000 2.182 247 D HA -0.229 4.411 4.640 0.001 0.000 0.201 247 D C 1.920 178.091 176.300 -0.215 0.000 0.986 247 D CA 1.144 55.053 54.000 -0.153 0.000 0.847 247 D CB 0.274 41.015 40.800 -0.099 0.000 0.942 247 D HN 0.142 nan 8.370 nan 0.000 0.467 248 L N -1.644 119.376 121.223 -0.339 0.000 2.445 248 L HA 0.282 4.622 4.340 0.001 0.000 0.207 248 L C 0.845 177.305 176.870 -0.683 0.000 1.053 248 L CA 0.878 55.400 54.840 -0.530 0.000 0.841 248 L CB -0.061 41.587 42.059 -0.684 0.000 1.074 248 L HN -0.041 nan 8.230 nan 0.000 0.479 249 F N -0.131 119.559 119.950 -0.433 0.000 2.695 249 F HA 0.469 4.996 4.527 0.001 0.000 0.303 249 F C 1.444 177.036 175.800 -0.346 0.000 1.091 249 F CA -0.275 57.454 58.000 -0.452 0.000 1.300 249 F CB -0.587 37.943 39.000 -0.784 0.000 1.071 249 F HN 0.041 nan 8.300 nan 0.000 0.578 250 G N -0.252 108.437 108.800 -0.186 0.000 2.572 250 G HA2 0.118 4.078 3.960 0.001 0.000 0.261 250 G HA3 0.118 4.078 3.960 0.001 0.000 0.261 250 G C -0.981 173.895 174.900 -0.041 0.000 1.197 250 G CA -0.321 44.729 45.100 -0.082 0.000 0.870 250 G HN -0.009 nan 8.290 nan 0.000 0.548 251 D N 1.160 121.556 120.400 -0.007 0.000 2.339 251 D HA 0.245 4.885 4.640 0.001 0.000 0.241 251 D C -1.370 174.922 176.300 -0.013 0.000 1.183 251 D CA -2.002 51.997 54.000 -0.002 0.000 0.859 251 D CB 1.889 42.699 40.800 0.016 0.000 1.067 251 D HN -0.069 nan 8.370 nan 0.000 0.484 252 P HA -0.149 nan 4.420 nan 0.000 0.218 252 P C 1.289 178.582 177.300 -0.012 0.000 1.148 252 P CA 1.113 64.200 63.100 -0.021 0.000 0.822 252 P CB 0.159 31.846 31.700 -0.023 0.000 0.784 253 S N -1.935 113.760 115.700 -0.007 0.000 2.489 253 S HA -0.037 4.433 4.470 0.001 0.000 0.228 253 S C 1.793 176.391 174.600 -0.004 0.000 0.995 253 S CA 0.785 58.982 58.200 -0.004 0.000 0.934 253 S CB -1.348 61.852 63.200 -0.000 0.000 0.771 253 S HN -0.027 nan 8.310 nan 0.000 0.522 254 V N 2.653 122.565 119.914 -0.003 0.000 2.426 254 V HA -0.064 4.056 4.120 0.001 0.000 0.242 254 V C 3.125 179.214 176.094 -0.009 0.000 1.036 254 V CA 1.782 64.081 62.300 -0.002 0.000 1.044 254 V CB -1.237 30.590 31.823 0.007 0.000 0.688 254 V HN 0.793 nan 8.190 nan 0.000 0.462 255 T N -1.732 112.814 114.554 -0.014 0.000 2.867 255 T HA 0.080 4.430 4.350 0.001 0.000 0.268 255 T C 1.734 176.426 174.700 -0.013 0.000 1.057 255 T CA 1.424 63.512 62.100 -0.019 0.000 1.136 255 T CB -0.154 68.694 68.868 -0.033 0.000 0.874 255 T HN 1.081 nan 8.240 nan 0.000 0.466 256 G N 2.000 110.794 108.800 -0.010 0.000 2.159 256 G HA2 -0.241 3.719 3.960 0.001 0.000 0.256 256 G HA3 -0.241 3.719 3.960 0.001 0.000 0.256 256 G C -0.055 174.849 174.900 0.006 0.000 0.977 256 G CA 0.448 45.545 45.100 -0.005 0.000 0.652 256 G HN 1.037 nan 8.290 nan 0.000 0.531 257 K N -0.732 119.669 120.400 0.002 0.000 2.546 257 K HA 0.744 5.064 4.320 0.001 0.000 0.264 257 K C -0.853 175.744 176.600 -0.006 0.000 0.937 257 K CA -1.406 54.888 56.287 0.011 0.000 0.833 257 K CB 1.762 34.277 32.500 0.024 0.000 1.378 257 K HN -0.039 nan 8.250 nan 0.000 0.432 258 I N 2.087 122.657 120.570 -0.001 0.000 2.395 258 I HA 0.229 4.399 4.170 0.001 0.000 0.289 258 I C 1.010 177.112 176.117 -0.026 0.000 1.023 258 I CA 0.085 61.373 61.300 -0.020 0.000 1.350 258 I CB 0.826 38.817 38.000 -0.015 0.000 1.409 258 I HN 0.887 nan 8.210 nan 0.000 0.507 259 G N 3.453 112.220 108.800 -0.055 0.000 2.527 259 G HA2 0.406 4.367 3.960 0.001 0.000 0.248 259 G HA3 0.406 4.367 3.960 0.001 0.000 0.248 259 G C 0.460 175.323 174.900 -0.061 0.000 1.231 259 G CA 0.114 45.175 45.100 -0.066 0.000 0.838 259 G HN 0.769 nan 8.290 nan 0.000 0.570 260 T N -2.457 112.064 114.554 -0.054 0.000 3.186 260 T HA 0.124 4.475 4.350 0.001 0.000 0.292 260 T C 0.768 175.423 174.700 -0.075 0.000 0.915 260 T CA 0.129 62.195 62.100 -0.057 0.000 0.902 260 T CB 0.393 69.248 68.868 -0.023 0.000 1.192 260 T HN 0.276 nan 8.240 nan 0.000 0.563 261 D N 2.198 122.557 120.400 -0.068 0.000 2.104 261 D HA 0.005 4.645 4.640 0.001 0.000 0.194 261 D C 1.869 178.077 176.300 -0.152 0.000 0.994 261 D CA 1.108 55.073 54.000 -0.057 0.000 0.830 261 D CB -0.125 40.671 40.800 -0.006 0.000 0.959 261 D HN 0.468 nan 8.370 nan 0.000 0.452 262 I N 0.447 120.880 120.570 -0.228 0.000 2.202 262 I HA -0.288 3.882 4.170 0.001 0.000 0.242 262 I C 2.335 178.131 176.117 -0.535 0.000 1.091 262 I CA 1.058 62.033 61.300 -0.542 0.000 1.368 262 I CB -0.232 37.550 38.000 -0.364 0.000 1.058 262 I HN -0.088 nan 8.210 nan 0.000 0.410 263 Q N 0.651 120.281 119.800 -0.284 0.000 2.096 263 Q HA -0.219 4.121 4.340 0.001 0.000 0.204 263 Q C 1.463 177.369 176.000 -0.157 0.000 0.982 263 Q CA 1.534 57.219 55.803 -0.196 0.000 0.850 263 Q CB -0.196 28.470 28.738 -0.119 0.000 0.901 263 Q HN 0.393 nan 8.270 nan 0.000 0.422 264 D N -0.532 119.789 120.400 -0.130 0.000 2.349 264 D HA -0.018 4.622 4.640 0.001 0.000 0.224 264 D C -0.244 176.038 176.300 -0.030 0.000 1.029 264 D CA 0.208 54.172 54.000 -0.059 0.000 0.879 264 D CB -0.149 40.634 40.800 -0.028 0.000 0.906 264 D HN 0.174 nan 8.370 nan 0.000 0.528 265 N N 0.717 119.348 118.700 -0.116 0.000 2.758 265 N HA -0.173 4.567 4.740 0.001 0.000 0.248 265 N C -0.934 174.757 175.510 0.303 0.000 1.076 265 N CA 0.411 53.519 53.050 0.096 0.000 0.696 265 N CB -0.576 38.021 38.487 0.184 0.000 0.979 265 N HN -0.025 nan 8.380 nan 0.000 0.550 266 K N 0.054 120.532 120.400 0.131 0.000 2.144 266 K HA 0.246 4.566 4.320 0.001 0.000 0.270 266 K C 0.319 176.765 176.600 -0.258 0.000 1.005 266 K CA -0.445 55.867 56.287 0.041 0.000 0.932 266 K CB 1.069 33.583 32.500 0.024 0.000 1.021 266 K HN 0.313 nan 8.250 nan 0.000 0.462 267 C N 3.363 122.460 119.300 -0.339 0.000 3.183 267 C HA 0.074 4.535 4.460 0.001 0.000 0.545 267 C C 1.018 175.941 174.990 -0.111 0.000 1.044 267 C CA -0.091 58.577 59.018 -0.585 0.000 1.117 267 C CB -2.166 25.529 27.740 -0.075 0.000 1.393 267 C HN 0.623 nan 8.230 nan 0.000 0.611 268 S N 1.932 117.539 115.700 -0.156 0.000 2.592 268 S HA 0.109 4.580 4.470 0.001 0.000 0.271 268 S C 0.726 175.261 174.600 -0.109 0.000 1.326 268 S CA -0.436 57.791 58.200 0.046 0.000 1.024 268 S CB 0.365 63.596 63.200 0.053 0.000 0.921 268 S HN 0.875 nan 8.310 nan 0.000 0.527 269 W N 4.430 125.514 121.300 -0.360 0.000 2.342 269 W HA -0.130 4.531 4.660 0.001 0.000 0.297 269 W C 1.546 177.800 176.519 -0.443 0.000 1.213 269 W CA 1.367 58.253 57.345 -0.765 0.000 1.251 269 W CB -0.360 28.732 29.460 -0.615 0.000 1.136 269 W HN 0.743 nan 8.180 nan 0.000 0.526 270 L N -0.634 120.499 121.223 -0.151 0.000 1.989 270 L HA -0.269 4.071 4.340 0.001 0.000 0.211 270 L C 2.450 178.922 176.870 -0.663 0.000 1.071 270 L CA 1.652 56.231 54.840 -0.436 0.000 0.749 270 L CB -1.566 40.312 42.059 -0.302 0.000 0.890 270 L HN -0.087 nan 8.230 nan 0.000 0.431 271 V N -0.585 119.106 119.914 -0.373 0.000 2.490 271 V HA -0.204 3.916 4.120 0.001 0.000 0.250 271 V C 2.342 178.253 176.094 -0.305 0.000 1.061 271 V CA 1.345 63.489 62.300 -0.260 0.000 1.064 271 V CB 0.307 31.942 31.823 -0.312 0.000 0.670 271 V HN 0.206 nan 8.190 nan 0.000 0.461 272 V N -0.223 119.449 119.914 -0.403 0.000 2.358 272 V HA -0.224 3.897 4.120 0.001 0.000 0.246 272 V C 2.577 178.413 176.094 -0.430 0.000 1.047 272 V CA 2.025 64.109 62.300 -0.360 0.000 1.035 272 V CB -0.653 30.898 31.823 -0.454 0.000 0.658 272 V HN 0.528 nan 8.190 nan 0.000 0.452 273 Q N -1.122 118.262 119.800 -0.693 0.000 2.167 273 Q HA -0.180 4.161 4.340 0.001 0.000 0.202 273 Q C 2.421 178.193 176.000 -0.380 0.000 0.970 273 Q CA 1.765 57.180 55.803 -0.646 0.000 0.855 273 Q CB -1.102 27.017 28.738 -1.032 0.000 0.911 273 Q HN 0.735 nan 8.270 nan 0.000 0.438 274 C N 0.618 119.706 119.300 -0.354 0.000 2.432 274 C HA -0.105 4.356 4.460 0.001 0.000 0.277 274 C C 2.737 177.687 174.990 -0.067 0.000 1.249 274 C CA 0.506 59.433 59.018 -0.153 0.000 1.725 274 C CB -1.113 26.607 27.740 -0.034 0.000 2.028 274 C HN 0.477 nan 8.230 nan 0.000 0.477 275 L N 0.358 121.538 121.223 -0.072 0.000 2.079 275 L HA -0.221 4.120 4.340 0.001 0.000 0.210 275 L C 2.845 179.716 176.870 0.001 0.000 1.081 275 L CA 1.799 56.645 54.840 0.010 0.000 0.752 275 L CB -0.722 41.354 42.059 0.029 0.000 0.896 275 L HN 0.511 nan 8.230 nan 0.000 0.433 276 Q N -0.598 119.161 119.800 -0.068 0.000 2.369 276 Q HA -0.124 4.216 4.340 0.001 0.000 0.206 276 Q C 1.882 177.857 176.000 -0.042 0.000 0.963 276 Q CA 0.922 56.689 55.803 -0.061 0.000 0.894 276 Q CB 0.173 28.847 28.738 -0.106 0.000 0.965 276 Q HN 0.477 nan 8.270 nan 0.000 0.475 277 R N -0.820 119.657 120.500 -0.039 0.000 2.394 277 R HA 0.273 4.613 4.340 0.001 0.000 0.220 277 R C 0.066 176.373 176.300 0.011 0.000 0.887 277 R CA 0.037 56.124 56.100 -0.021 0.000 1.034 277 R CB 0.824 31.102 30.300 -0.037 0.000 1.179 277 R HN -0.040 nan 8.270 nan 0.000 0.561 278 A N 1.613 124.453 122.820 0.034 0.000 2.388 278 A HA 0.279 4.599 4.320 0.001 0.000 0.257 278 A C 0.568 178.190 177.584 0.063 0.000 1.095 278 A CA -0.278 51.797 52.037 0.064 0.000 0.791 278 A CB 0.250 19.311 19.000 0.101 0.000 1.029 278 A HN 0.288 nan 8.150 nan 0.000 0.489 279 T N 0.440 115.027 114.554 0.056 0.000 2.748 279 T HA 0.283 4.633 4.350 0.001 0.000 0.304 279 T C -1.798 172.943 174.700 0.067 0.000 1.041 279 T CA -0.785 61.341 62.100 0.043 0.000 1.033 279 T CB 0.087 68.976 68.868 0.035 0.000 0.995 279 T HN 0.356 nan 8.240 nan 0.000 0.536 280 P HA -0.059 nan 4.420 nan 0.000 0.218 280 P C 1.221 178.577 177.300 0.094 0.000 1.148 280 P CA 1.039 64.160 63.100 0.034 0.000 0.822 280 P CB 0.011 31.702 31.700 -0.015 0.000 0.784 281 E N -0.495 119.746 120.200 0.067 0.000 2.072 281 E HA -0.165 4.185 4.350 0.001 0.000 0.191 281 E C 2.156 178.804 176.600 0.080 0.000 0.985 281 E CA 1.145 57.584 56.400 0.065 0.000 0.801 281 E CB -0.747 28.978 29.700 0.041 0.000 0.750 281 E HN 0.392 nan 8.360 nan 0.000 0.452 282 Q N -0.779 119.072 119.800 0.085 0.000 2.123 282 Q HA -0.137 4.203 4.340 0.001 0.000 0.199 282 Q C 1.837 177.890 176.000 0.088 0.000 0.966 282 Q CA 1.096 56.944 55.803 0.075 0.000 0.845 282 Q CB -0.245 28.536 28.738 0.071 0.000 0.907 282 Q HN 0.369 nan 8.270 nan 0.000 0.439 283 Y N 1.764 122.067 120.300 0.005 0.000 2.114 283 Y HA -0.343 4.207 4.550 0.001 0.000 0.282 283 Y C 2.365 178.265 175.900 -0.000 0.000 1.165 283 Y CA 1.722 59.821 58.100 -0.002 0.000 1.148 283 Y CB 0.077 38.531 38.460 -0.010 0.000 0.972 283 Y HN 0.071 nan 8.280 nan 0.000 0.504 284 Q N 0.333 120.249 119.800 0.195 0.000 2.096 284 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 284 Q C 2.452 178.453 176.000 0.003 0.000 0.982 284 Q CA 2.063 57.927 55.803 0.101 0.000 0.850 284 Q CB -0.485 28.318 28.738 0.108 0.000 0.901 284 Q HN 0.654 nan 8.270 nan 0.000 0.422 285 I N 0.205 120.778 120.570 0.006 0.000 2.179 285 I HA -0.291 3.879 4.170 0.001 0.000 0.242 285 I C 2.305 178.399 176.117 -0.039 0.000 1.088 285 I CA 0.638 61.932 61.300 -0.010 0.000 1.357 285 I CB -0.330 37.670 38.000 0.001 0.000 1.051 285 I HN 0.157 nan 8.210 nan 0.000 0.409 286 L N 1.284 122.462 121.223 -0.075 0.000 1.989 286 L HA -0.254 4.086 4.340 0.001 0.000 0.211 286 L C 2.538 179.344 176.870 -0.106 0.000 1.071 286 L CA 1.964 56.743 54.840 -0.101 0.000 0.749 286 L CB -0.696 41.255 42.059 -0.181 0.000 0.890 286 L HN 0.111 nan 8.230 nan 0.000 0.431 287 K N -0.240 120.030 120.400 -0.217 0.000 2.063 287 K HA -0.242 4.078 4.320 0.001 0.000 0.208 287 K C 1.805 178.380 176.600 -0.043 0.000 1.048 287 K CA 1.939 58.120 56.287 -0.177 0.000 0.928 287 K CB -0.183 32.194 32.500 -0.205 0.000 0.713 287 K HN 0.737 nan 8.250 nan 0.000 0.442 288 E N -1.193 118.991 120.200 -0.026 0.000 2.478 288 E HA -0.060 4.290 4.350 0.001 0.000 0.194 288 E C 0.556 177.159 176.600 0.005 0.000 1.045 288 E CA 0.735 57.133 56.400 -0.003 0.000 0.868 288 E CB 0.151 29.850 29.700 -0.002 0.000 0.885 288 E HN 0.348 nan 8.360 nan 0.000 0.505 289 N N -0.903 117.806 118.700 0.016 0.000 2.210 289 N HA 0.078 4.818 4.740 0.001 0.000 0.203 289 N C -0.889 174.643 175.510 0.037 0.000 1.175 289 N CA -0.313 52.743 53.050 0.010 0.000 0.894 289 N CB 0.425 38.904 38.487 -0.013 0.000 1.041 289 N HN 0.068 nan 8.380 nan 0.000 0.506 290 Y N 0.838 121.106 120.300 -0.052 0.000 2.304 290 Y HA 0.419 4.969 4.550 0.001 0.000 0.327 290 Y C 1.411 177.313 175.900 0.003 0.000 1.209 290 Y CA 0.618 58.704 58.100 -0.024 0.000 1.299 290 Y CB 0.952 39.421 38.460 0.015 0.000 1.249 290 Y HN 0.217 nan 8.280 nan 0.000 0.519 291 G N 3.249 111.830 108.800 -0.365 0.000 2.160 291 G HA2 -0.248 3.712 3.960 0.001 0.000 0.244 291 G HA3 -0.248 3.712 3.960 0.001 0.000 0.244 291 G C -0.399 174.443 174.900 -0.096 0.000 1.022 291 G CA 0.215 45.213 45.100 -0.170 0.000 0.741 291 G HN 0.625 nan 8.290 nan 0.000 0.508 292 Q N -1.381 118.346 119.800 -0.122 0.000 2.423 292 Q HA 0.530 4.870 4.340 0.001 0.000 0.278 292 Q C 0.723 176.672 176.000 -0.086 0.000 1.097 292 Q CA -1.097 54.661 55.803 -0.074 0.000 0.809 292 Q CB 1.424 30.133 28.738 -0.048 0.000 1.391 292 Q HN 0.035 nan 8.270 nan 0.000 0.428 293 K N 0.586 120.951 120.400 -0.060 0.000 2.432 293 K HA 0.030 4.350 4.320 0.001 0.000 0.196 293 K C -0.456 176.112 176.600 -0.054 0.000 1.038 293 K CA 0.529 56.782 56.287 -0.056 0.000 0.986 293 K CB 0.314 32.791 32.500 -0.037 0.000 0.782 293 K HN 0.568 nan 8.250 nan 0.000 0.485 294 E N 0.740 120.909 120.200 -0.052 0.000 2.299 294 E HA 0.082 4.432 4.350 0.001 0.000 0.272 294 E C 0.889 177.456 176.600 -0.055 0.000 1.043 294 E CA -0.109 56.264 56.400 -0.046 0.000 0.895 294 E CB 1.119 30.797 29.700 -0.037 0.000 1.011 294 E HN 0.094 nan 8.360 nan 0.000 0.432 295 A N 4.463 127.253 122.820 -0.050 0.000 1.917 295 A HA -0.327 3.994 4.320 0.001 0.000 0.219 295 A C 1.881 179.431 177.584 -0.057 0.000 1.182 295 A CA 2.133 54.137 52.037 -0.056 0.000 0.633 295 A CB -0.590 18.383 19.000 -0.046 0.000 0.819 295 A HN 0.821 nan 8.150 nan 0.000 0.448 296 E N 0.176 120.348 120.200 -0.046 0.000 2.110 296 E HA -0.213 4.138 4.350 0.001 0.000 0.193 296 E C 1.783 178.353 176.600 -0.050 0.000 0.988 296 E CA 1.463 57.837 56.400 -0.043 0.000 0.804 296 E CB -0.292 29.389 29.700 -0.032 0.000 0.745 296 E HN 0.636 nan 8.360 nan 0.000 0.458 297 K N 0.761 121.129 120.400 -0.054 0.000 2.167 297 K HA -0.007 4.314 4.320 0.001 0.000 0.203 297 K C 2.213 178.762 176.600 -0.085 0.000 1.052 297 K CA 1.026 57.278 56.287 -0.059 0.000 0.956 297 K CB 0.077 32.546 32.500 -0.051 0.000 0.735 297 K HN 0.016 nan 8.250 nan 0.000 0.451 298 V N 1.733 121.586 119.914 -0.102 0.000 2.307 298 V HA -0.240 3.880 4.120 0.001 0.000 0.245 298 V C 2.415 178.424 176.094 -0.142 0.000 1.045 298 V CA 2.062 64.279 62.300 -0.138 0.000 1.024 298 V CB -0.679 31.062 31.823 -0.136 0.000 0.651 298 V HN 0.329 nan 8.190 nan 0.000 0.449 299 A N 0.193 122.949 122.820 -0.107 0.000 1.940 299 A HA -0.275 4.046 4.320 0.001 0.000 0.219 299 A C 2.294 179.823 177.584 -0.092 0.000 1.176 299 A CA 2.204 54.185 52.037 -0.094 0.000 0.631 299 A CB -0.534 18.428 19.000 -0.063 0.000 0.814 299 A HN 0.448 nan 8.150 nan 0.000 0.446 300 R N -0.218 120.231 120.500 -0.086 0.000 2.092 300 R HA -0.049 4.291 4.340 0.001 0.000 0.231 300 R C 1.813 178.042 176.300 -0.119 0.000 1.119 300 R CA 1.856 57.911 56.100 -0.075 0.000 0.970 300 R CB -0.962 29.305 30.300 -0.055 0.000 0.864 300 R HN 0.283 nan 8.270 nan 0.000 0.440 301 V N 0.916 120.722 119.914 -0.181 0.000 2.307 301 V HA -0.211 3.910 4.120 0.001 0.000 0.245 301 V C 2.373 178.137 176.094 -0.550 0.000 1.045 301 V CA 2.121 64.215 62.300 -0.343 0.000 1.024 301 V CB -0.550 31.082 31.823 -0.318 0.000 0.651 301 V HN 0.390 nan 8.190 nan 0.000 0.449 302 K N 0.334 120.505 120.400 -0.382 0.000 2.103 302 K HA -0.208 4.112 4.320 0.001 0.000 0.207 302 K C 2.160 178.749 176.600 -0.018 0.000 1.048 302 K CA 1.646 57.789 56.287 -0.240 0.000 0.930 302 K CB -0.321 32.070 32.500 -0.182 0.000 0.716 302 K HN 0.433 nan 8.250 nan 0.000 0.444 303 A N 1.234 124.033 122.820 -0.035 0.000 1.902 303 A HA -0.147 4.173 4.320 0.001 0.000 0.217 303 A C 2.024 179.645 177.584 0.061 0.000 1.181 303 A CA 1.301 53.358 52.037 0.033 0.000 0.623 303 A CB -0.595 18.409 19.000 0.005 0.000 0.818 303 A HN 0.395 nan 8.150 nan 0.000 0.443 304 L N -1.290 119.940 121.223 0.011 0.000 2.046 304 L HA -0.156 4.184 4.340 0.001 0.000 0.208 304 L C 2.270 179.273 176.870 0.221 0.000 1.077 304 L CA 1.884 56.764 54.840 0.066 0.000 0.747 304 L CB -0.890 41.174 42.059 0.008 0.000 0.896 304 L HN 0.459 nan 8.230 nan 0.000 0.432 305 Y N 0.692 121.057 120.300 0.108 0.000 2.145 305 Y HA -0.203 4.347 4.550 0.001 0.000 0.286 305 Y C 2.647 178.644 175.900 0.160 0.000 1.145 305 Y CA 1.540 59.736 58.100 0.160 0.000 1.148 305 Y CB -0.993 37.641 38.460 0.290 0.000 0.981 305 Y HN 0.405 nan 8.280 nan 0.000 0.507 306 E N -0.201 120.215 120.200 0.360 0.000 2.150 306 E HA -0.203 4.147 4.350 0.001 0.000 0.193 306 E C 2.079 178.755 176.600 0.126 0.000 0.985 306 E CA 0.938 57.463 56.400 0.208 0.000 0.814 306 E CB -0.130 29.695 29.700 0.209 0.000 0.752 306 E HN 0.529 nan 8.360 nan 0.000 0.466 307 E N 0.845 121.120 120.200 0.125 0.000 2.204 307 E HA -0.137 4.213 4.350 0.001 0.000 0.194 307 E C 1.511 178.156 176.600 0.075 0.000 0.989 307 E CA 0.523 56.974 56.400 0.084 0.000 0.824 307 E CB 0.160 29.903 29.700 0.073 0.000 0.756 307 E HN 0.247 nan 8.360 nan 0.000 0.477 308 L N 0.802 122.082 121.223 0.095 0.000 2.629 308 L HA 0.094 4.434 4.340 0.001 0.000 0.230 308 L C -0.251 176.648 176.870 0.049 0.000 1.151 308 L CA -0.104 54.776 54.840 0.066 0.000 0.924 308 L CB 0.066 42.166 42.059 0.069 0.000 1.137 308 L HN 0.021 nan 8.230 nan 0.000 0.457 309 D N -0.137 120.295 120.400 0.054 0.000 2.689 309 D HA -0.220 4.420 4.640 0.001 0.000 0.237 309 D C 1.191 177.511 176.300 0.032 0.000 1.148 309 D CA 0.485 54.504 54.000 0.033 0.000 0.656 309 D CB -0.813 40.003 40.800 0.027 0.000 1.050 309 D HN 0.251 nan 8.370 nan 0.000 0.426 310 L N -0.832 120.414 121.223 0.037 0.000 2.141 310 L HA -0.055 4.286 4.340 0.001 0.000 0.209 310 L C -0.463 176.480 176.870 0.122 0.000 1.094 310 L CA 0.933 55.805 54.840 0.053 0.000 0.763 310 L CB -1.062 41.007 42.059 0.016 0.000 0.908 310 L HN 0.210 nan 8.230 nan 0.000 0.437 311 P HA -0.164 nan 4.420 nan 0.000 0.215 311 P C 1.505 178.854 177.300 0.082 0.000 1.153 311 P CA 1.699 64.810 63.100 0.018 0.000 0.853 311 P CB 0.049 31.616 31.700 -0.221 0.000 0.788 312 A N -0.699 122.151 122.820 0.049 0.000 1.930 312 A HA -0.124 4.197 4.320 0.001 0.000 0.217 312 A C 2.313 179.945 177.584 0.080 0.000 1.175 312 A CA 1.536 53.601 52.037 0.047 0.000 0.627 312 A CB -1.650 17.367 19.000 0.029 0.000 0.815 312 A HN 0.025 nan 8.150 nan 0.000 0.443 313 V N -1.139 118.852 119.914 0.128 0.000 2.407 313 V HA -0.230 3.891 4.120 0.001 0.000 0.248 313 V C 2.250 178.538 176.094 0.324 0.000 1.055 313 V CA 2.084 64.499 62.300 0.192 0.000 1.049 313 V CB -0.911 31.010 31.823 0.164 0.000 0.662 313 V HN 0.650 nan 8.190 nan 0.000 0.455 314 F N 0.533 120.606 119.950 0.205 0.000 2.113 314 F HA -0.165 4.362 4.527 0.001 0.000 0.297 314 F C 2.070 177.838 175.800 -0.054 0.000 1.103 314 F CA 1.775 59.796 58.000 0.035 0.000 1.248 314 F CB -0.417 38.381 39.000 -0.337 0.000 0.999 314 F HN 0.132 nan 8.300 nan 0.000 0.475 315 L N 0.828 121.945 121.223 -0.177 0.000 2.042 315 L HA -0.215 4.125 4.340 0.001 0.000 0.210 315 L C 2.354 179.103 176.870 -0.202 0.000 1.076 315 L CA 2.197 56.894 54.840 -0.237 0.000 0.749 315 L CB -1.375 40.642 42.059 -0.071 0.000 0.893 315 L HN 0.373 nan 8.230 nan 0.000 0.432 316 Q N -1.408 118.341 119.800 -0.085 0.000 2.079 316 Q HA -0.276 4.064 4.340 0.001 0.000 0.200 316 Q C 2.245 178.202 176.000 -0.072 0.000 0.974 316 Q CA 2.141 57.911 55.803 -0.055 0.000 0.840 316 Q CB -0.785 27.961 28.738 0.013 0.000 0.898 316 Q HN 0.657 nan 8.270 nan 0.000 0.430 317 Y N 0.852 121.075 120.300 -0.129 0.000 2.181 317 Y HA -0.206 4.344 4.550 0.001 0.000 0.288 317 Y C 2.098 177.884 175.900 -0.191 0.000 1.146 317 Y CA 2.216 60.251 58.100 -0.108 0.000 1.164 317 Y CB -0.120 38.320 38.460 -0.034 0.000 0.982 317 Y HN 0.357 nan 8.280 nan 0.000 0.515 318 E N -0.186 119.768 120.200 -0.409 0.000 2.110 318 E HA -0.222 4.128 4.350 0.001 0.000 0.193 318 E C 1.856 178.243 176.600 -0.354 0.000 0.988 318 E CA 1.447 57.622 56.400 -0.376 0.000 0.804 318 E CB 0.035 29.480 29.700 -0.425 0.000 0.745 318 E HN 0.523 nan 8.360 nan 0.000 0.458 319 E N 1.002 121.025 120.200 -0.295 0.000 2.047 319 E HA -0.162 4.188 4.350 0.001 0.000 0.191 319 E C 1.804 178.267 176.600 -0.228 0.000 0.987 319 E CA 1.037 57.296 56.400 -0.235 0.000 0.799 319 E CB -0.330 29.266 29.700 -0.173 0.000 0.752 319 E HN 0.368 nan 8.360 nan 0.000 0.449 320 D N 0.463 120.708 120.400 -0.259 0.000 2.144 320 D HA -0.098 4.542 4.640 0.001 0.000 0.200 320 D C 1.960 178.077 176.300 -0.304 0.000 0.978 320 D CA 1.088 54.945 54.000 -0.239 0.000 0.833 320 D CB -0.284 40.394 40.800 -0.203 0.000 0.961 320 D HN 0.055 nan 8.370 nan 0.000 0.470 321 S N -0.555 114.845 115.700 -0.500 0.000 2.355 321 S HA -0.217 4.254 4.470 0.001 0.000 0.222 321 S C 2.060 176.423 174.600 -0.396 0.000 1.031 321 S CA 0.688 58.623 58.200 -0.443 0.000 0.993 321 S CB -0.467 62.386 63.200 -0.578 0.000 0.859 321 S HN 0.292 nan 8.310 nan 0.000 0.453 322 Y N 2.221 122.074 120.300 -0.745 0.000 2.128 322 Y HA -0.133 4.417 4.550 0.001 0.000 0.284 322 Y C 2.606 178.160 175.900 -0.577 0.000 1.154 322 Y CA 2.090 59.548 58.100 -1.070 0.000 1.149 322 Y CB -0.856 36.965 38.460 -1.065 0.000 0.976 322 Y HN 0.308 nan 8.280 nan 0.000 0.505 323 S N -1.039 114.448 115.700 -0.355 0.000 2.368 323 S HA -0.247 4.223 4.470 0.001 0.000 0.225 323 S C 1.788 176.224 174.600 -0.272 0.000 1.030 323 S CA 1.440 59.459 58.200 -0.302 0.000 0.999 323 S CB -0.665 62.449 63.200 -0.143 0.000 0.844 323 S HN 0.742 nan 8.310 nan 0.000 0.459 324 H N 1.603 120.498 119.070 -0.292 0.000 2.353 324 H HA 0.094 4.651 4.556 0.001 0.000 0.300 324 H C 1.821 177.011 175.328 -0.230 0.000 1.090 324 H CA 1.600 57.519 56.048 -0.215 0.000 1.327 324 H CB -0.432 29.230 29.762 -0.168 0.000 1.383 324 H HN 0.328 nan 8.280 nan 0.000 0.508 325 I N -0.248 120.063 120.570 -0.432 0.000 2.286 325 I HA -0.247 3.923 4.170 0.001 0.000 0.248 325 I C 1.878 177.728 176.117 -0.444 0.000 1.115 325 I CA 0.895 61.925 61.300 -0.451 0.000 1.392 325 I CB -0.226 37.586 38.000 -0.312 0.000 1.065 325 I HN 0.344 nan 8.210 nan 0.000 0.418 326 M N 0.339 119.620 119.600 -0.531 0.000 2.159 326 M HA -0.139 4.341 4.480 0.001 0.000 0.263 326 M C 2.585 178.696 176.300 -0.315 0.000 1.063 326 M CA 1.682 56.713 55.300 -0.448 0.000 1.110 326 M CB -1.387 30.884 32.600 -0.549 0.000 1.374 326 M HN 0.255 nan 8.290 nan 0.000 0.411 327 A N 0.441 123.079 122.820 -0.304 0.000 1.877 327 A HA -0.127 4.193 4.320 0.001 0.000 0.216 327 A C 2.321 179.764 177.584 -0.234 0.000 1.186 327 A CA 1.289 53.188 52.037 -0.230 0.000 0.620 327 A CB -0.931 17.962 19.000 -0.178 0.000 0.822 327 A HN 0.460 nan 8.150 nan 0.000 0.443 328 L N -0.554 120.490 121.223 -0.297 0.000 2.079 328 L HA -0.199 4.141 4.340 0.001 0.000 0.210 328 L C 2.475 179.248 176.870 -0.163 0.000 1.081 328 L CA 1.248 55.975 54.840 -0.189 0.000 0.752 328 L CB -0.489 41.401 42.059 -0.282 0.000 0.896 328 L HN 0.406 nan 8.230 nan 0.000 0.433 329 I N -0.447 119.975 120.570 -0.246 0.000 2.252 329 I HA -0.270 3.900 4.170 0.001 0.000 0.245 329 I C 2.415 178.423 176.117 -0.181 0.000 1.102 329 I CA 1.240 62.388 61.300 -0.254 0.000 1.385 329 I CB -0.319 37.563 38.000 -0.197 0.000 1.064 329 I HN 0.288 nan 8.210 nan 0.000 0.414 330 E N 0.375 120.473 120.200 -0.170 0.000 2.097 330 E HA -0.333 4.017 4.350 0.001 0.000 0.196 330 E C 2.138 178.633 176.600 -0.176 0.000 1.000 330 E CA 1.533 57.845 56.400 -0.147 0.000 0.804 330 E CB -0.160 29.454 29.700 -0.143 0.000 0.740 330 E HN 0.542 nan 8.360 nan 0.000 0.454 331 Q N -0.575 119.080 119.800 -0.242 0.000 2.137 331 Q HA -0.111 4.230 4.340 0.001 0.000 0.198 331 Q C 0.912 176.639 176.000 -0.455 0.000 0.960 331 Q CA 1.126 56.686 55.803 -0.405 0.000 0.847 331 Q CB 0.247 28.621 28.738 -0.607 0.000 0.915 331 Q HN 0.379 nan 8.270 nan 0.000 0.448 332 Y N -1.831 118.355 120.300 -0.191 0.000 2.471 332 Y HA 0.403 4.954 4.550 0.001 0.000 0.249 332 Y C 1.769 177.539 175.900 -0.217 0.000 1.116 332 Y CA 0.029 58.011 58.100 -0.197 0.000 1.240 332 Y CB 0.663 38.978 38.460 -0.241 0.000 1.251 332 Y HN 0.206 nan 8.280 nan 0.000 0.527 333 A N 1.096 123.857 122.820 -0.098 0.000 1.930 333 A HA 0.142 4.462 4.320 0.001 0.000 0.217 333 A C 1.584 179.227 177.584 0.099 0.000 1.175 333 A CA 0.870 52.889 52.037 -0.030 0.000 0.627 333 A CB -0.855 18.167 19.000 0.037 0.000 0.815 333 A HN 0.235 nan 8.150 nan 0.000 0.443 334 A N 0.454 123.296 122.820 0.036 0.000 2.498 334 A HA 0.440 4.760 4.320 0.001 0.000 0.239 334 A C -0.869 176.742 177.584 0.044 0.000 1.068 334 A CA -0.473 51.585 52.037 0.034 0.000 0.766 334 A CB -0.034 18.965 19.000 -0.000 0.000 1.003 334 A HN 0.327 nan 8.150 nan 0.000 0.497 335 P HA 0.123 nan 4.420 nan 0.000 0.249 335 P C -0.078 177.242 177.300 0.033 0.000 1.229 335 P CA 0.189 63.305 63.100 0.027 0.000 0.788 335 P CB -0.028 31.681 31.700 0.016 0.000 1.072 336 L N 1.352 122.616 121.223 0.068 0.000 2.439 336 L HA 0.214 4.554 4.340 0.001 0.000 0.269 336 L C -1.942 174.969 176.870 0.068 0.000 1.179 336 L CA -2.024 52.853 54.840 0.062 0.000 0.828 336 L CB -0.449 41.681 42.059 0.118 0.000 1.106 336 L HN -0.209 nan 8.230 nan 0.000 0.467 337 P HA 0.041 nan 4.420 nan 0.000 0.263 337 P C -2.078 175.253 177.300 0.052 0.000 1.195 337 P CA -0.819 62.284 63.100 0.005 0.000 0.762 337 P CB 0.174 31.849 31.700 -0.041 0.000 0.799 338 P HA -0.189 nan 4.420 nan 0.000 0.220 338 P C 1.282 178.650 177.300 0.113 0.000 1.148 338 P CA 1.437 64.629 63.100 0.153 0.000 0.803 338 P CB -0.211 31.538 31.700 0.081 0.000 0.782 339 A N -0.411 122.434 122.820 0.040 0.000 1.948 339 A HA -0.211 4.110 4.320 0.001 0.000 0.220 339 A C 2.314 179.892 177.584 -0.010 0.000 1.177 339 A CA 1.882 53.932 52.037 0.021 0.000 0.636 339 A CB -1.796 17.204 19.000 -0.001 0.000 0.815 339 A HN 0.054 nan 8.150 nan 0.000 0.449 340 V N -1.361 118.488 119.914 -0.109 0.000 2.282 340 V HA -0.293 3.827 4.120 0.001 0.000 0.249 340 V C 2.295 178.210 176.094 -0.298 0.000 1.057 340 V CA 2.411 64.540 62.300 -0.285 0.000 1.032 340 V CB -0.912 30.573 31.823 -0.563 0.000 0.645 340 V HN 0.617 nan 8.190 nan 0.000 0.447 341 F N -0.912 119.050 119.950 0.020 0.000 2.335 341 F HA 0.094 4.621 4.527 0.001 0.000 0.296 341 F C 2.045 177.871 175.800 0.043 0.000 1.091 341 F CA 0.731 58.749 58.000 0.029 0.000 1.399 341 F CB -0.580 38.418 39.000 -0.003 0.000 1.067 341 F HN 0.023 nan 8.300 nan 0.000 0.520 342 L N -0.261 121.077 121.223 0.191 0.000 2.046 342 L HA -0.119 4.221 4.340 0.001 0.000 0.208 342 L C 2.744 179.695 176.870 0.135 0.000 1.077 342 L CA 1.446 56.364 54.840 0.130 0.000 0.747 342 L CB -1.357 40.756 42.059 0.090 0.000 0.896 342 L HN 0.268 nan 8.230 nan 0.000 0.432 343 G N -0.115 108.766 108.800 0.136 0.000 2.408 343 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 343 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 343 G C 1.555 176.542 174.900 0.145 0.000 1.150 343 G CA 0.389 45.597 45.100 0.180 0.000 0.776 343 G HN 0.137 nan 8.290 nan 0.000 0.542 344 L N 1.374 122.699 121.223 0.169 0.000 2.027 344 L HA 0.169 4.509 4.340 0.001 0.000 0.206 344 L C 3.143 180.112 176.870 0.166 0.000 1.074 344 L CA 1.916 56.840 54.840 0.141 0.000 0.745 344 L CB -0.871 41.313 42.059 0.207 0.000 0.898 344 L HN 0.252 nan 8.230 nan 0.000 0.433 345 A N -0.707 122.246 122.820 0.222 0.000 1.940 345 A HA -0.261 4.059 4.320 0.001 0.000 0.219 345 A C 2.531 180.327 177.584 0.354 0.000 1.176 345 A CA 1.836 54.073 52.037 0.333 0.000 0.631 345 A CB -0.636 18.512 19.000 0.248 0.000 0.814 345 A HN 0.479 nan 8.150 nan 0.000 0.446 346 R N -0.709 119.913 120.500 0.204 0.000 2.115 346 R HA -0.092 4.248 4.340 0.001 0.000 0.230 346 R C 1.837 178.177 176.300 0.068 0.000 1.111 346 R CA 1.275 57.460 56.100 0.141 0.000 0.976 346 R CB -0.124 30.228 30.300 0.087 0.000 0.870 346 R HN 0.231 nan 8.270 nan 0.000 0.445 347 K N 0.934 121.325 120.400 -0.015 0.000 2.148 347 K HA -0.103 4.217 4.320 0.001 0.000 0.204 347 K C 2.009 178.625 176.600 0.026 0.000 1.050 347 K CA 1.450 57.679 56.287 -0.096 0.000 0.942 347 K CB -0.024 32.282 32.500 -0.323 0.000 0.724 347 K HN 0.486 nan 8.250 nan 0.000 0.446 348 I N -3.672 116.957 120.570 0.098 0.000 3.854 348 I HA 0.077 4.248 4.170 0.001 0.000 0.312 348 I C -0.123 175.991 176.117 -0.005 0.000 1.273 348 I CA -0.157 61.222 61.300 0.132 0.000 1.298 348 I CB 0.113 38.267 38.000 0.255 0.000 1.071 348 I HN -0.209 nan 8.210 nan 0.000 0.428 349 Y N 3.877 124.256 120.300 0.131 0.000 2.434 349 Y HA 0.450 5.000 4.550 0.001 0.000 0.341 349 Y C 0.427 176.302 175.900 -0.043 0.000 0.965 349 Y CA -0.629 57.471 58.100 -0.000 0.000 1.205 349 Y CB 0.483 38.876 38.460 -0.112 0.000 1.121 349 Y HN 0.095 nan 8.280 nan 0.000 0.507 350 K N 0.000 120.461 120.400 0.102 0.000 2.780 350 K HA 0.000 4.320 4.320 0.001 0.000 0.191 350 K CA 0.000 56.315 56.287 0.047 0.000 0.838 350 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 350 K HN 0.000 nan 8.250 nan 0.000 0.543