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 2r26_1_B DATA FIRST_RESID 4 DATA SEQUENCE EEISKGLEDV NIKWTRLTTI DGNKGILRYG GYSVEDIIAS GAQDEEIQYL DATA SEQUENCE FLYGNLPTEQ ELRKYKETVQ KGYKIPDFVI NAIRQLPRES DAVAMQMAAV DATA SEQUENCE AAMAASETKF KWNKDTDRDV AAEMIGRMSA ITVNVYRHIM NMPAELPKPS DATA SEQUENCE DSYAESFLNA AFGRKATKEE IDAMNTALIL YTDHEVPAST TAGLVAVSTL DATA SEQUENCE SDMYSGITAA LAALKGPLHG GAAEAAIAQF DEIKDPAMVE KWFNDNIING DATA SEQUENCE KKRLMGFGHR VYKTYDPRAK IFKGIAEKLS SKKPEVHKVY EIATKLEDFG DATA SEQUENCE IKAFGSKGIY PNTDYFSGIV YMSIGFPLRN NIYTALFALS RVTGWQAHFI DATA SEQUENCE EYVEEQQRLI RPRAVYVGPA ERKYVPIAER 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.609 176.600 0.014 0.000 1.382 4 E CA 0.000 56.408 56.400 0.014 0.000 0.976 4 E CB 0.000 29.708 29.700 0.014 0.000 0.812 5 E N 0.537 120.744 120.200 0.013 0.000 3.372 5 E HA 0.485 4.835 4.350 -0.001 0.000 0.139 5 E C -0.096 176.511 176.600 0.011 0.000 0.919 5 E CA -1.045 55.362 56.400 0.013 0.000 0.891 5 E CB 0.738 30.445 29.700 0.011 0.000 1.971 5 E HN 0.472 nan 8.360 nan 0.000 0.384 6 I N 1.897 122.473 120.570 0.009 0.000 2.452 6 I HA 0.053 4.222 4.170 -0.001 0.000 0.287 6 I C -0.140 175.981 176.117 0.006 0.000 1.079 6 I CA 0.168 61.472 61.300 0.007 0.000 1.387 6 I CB 0.803 38.805 38.000 0.003 0.000 1.404 6 I HN 0.115 nan 8.210 nan 0.000 0.522 7 S N 6.782 122.486 115.700 0.006 0.000 3.483 7 S HA 0.137 4.607 4.470 -0.001 0.000 0.274 7 S C 0.160 174.761 174.600 0.001 0.000 1.289 7 S CA -0.680 57.523 58.200 0.005 0.000 0.938 7 S CB -0.506 62.698 63.200 0.006 0.000 1.453 7 S HN 0.438 nan 8.310 nan 0.000 0.494 8 K N 1.735 122.136 120.400 0.002 0.000 2.430 8 K HA 0.148 4.468 4.320 -0.001 0.000 0.280 8 K C 1.311 177.909 176.600 -0.004 0.000 1.063 8 K CA 0.464 56.750 56.287 -0.002 0.000 1.071 8 K CB 0.059 32.560 32.500 0.000 0.000 0.899 8 K HN 0.820 nan 8.250 nan 0.000 0.473 9 G N 3.001 111.795 108.800 -0.011 0.000 2.168 9 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.263 9 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.263 9 G C 0.476 175.366 174.900 -0.018 0.000 0.977 9 G CA 0.153 45.242 45.100 -0.018 0.000 0.659 9 G HN 0.745 nan 8.290 nan 0.000 0.533 10 L N -1.212 120.004 121.223 -0.011 0.000 3.865 10 L HA -0.177 4.162 4.340 -0.001 0.000 0.408 10 L C 0.755 177.624 176.870 -0.001 0.000 1.209 10 L CA 1.025 55.861 54.840 -0.007 0.000 0.940 10 L CB -1.519 40.531 42.059 -0.015 0.000 1.971 10 L HN 0.723 nan 8.230 nan 0.000 0.899 11 E N 1.342 121.545 120.200 0.004 0.000 2.417 11 E HA 0.001 4.351 4.350 -0.001 0.000 0.261 11 E C 0.826 177.436 176.600 0.017 0.000 1.000 11 E CA 0.328 56.735 56.400 0.012 0.000 0.919 11 E CB 0.388 30.098 29.700 0.016 0.000 0.955 11 E HN 0.261 nan 8.360 nan 0.000 0.455 12 D N 1.638 122.050 120.400 0.020 0.000 3.046 12 D HA -0.170 4.470 4.640 -0.001 0.000 0.210 12 D C -0.613 175.703 176.300 0.026 0.000 1.124 12 D CA 0.752 54.767 54.000 0.025 0.000 0.986 12 D CB -1.171 39.645 40.800 0.027 0.000 1.118 12 D HN 0.208 nan 8.370 nan 0.000 0.416 13 V N 1.847 121.774 119.914 0.022 0.000 2.455 13 V HA 0.133 4.252 4.120 -0.001 0.000 0.273 13 V C 0.711 176.822 176.094 0.030 0.000 1.045 13 V CA -0.457 61.857 62.300 0.023 0.000 0.976 13 V CB 1.329 33.161 31.823 0.015 0.000 0.993 13 V HN 0.054 nan 8.190 nan 0.000 0.475 14 N N 4.509 123.234 118.700 0.042 0.000 2.444 14 N HA 0.310 5.050 4.740 -0.001 0.000 0.271 14 N C 0.601 176.145 175.510 0.057 0.000 1.069 14 N CA -0.214 52.870 53.050 0.056 0.000 0.965 14 N CB 2.397 40.928 38.487 0.074 0.000 1.092 14 N HN 0.686 nan 8.380 nan 0.000 0.476 15 I N 1.497 122.099 120.570 0.053 0.000 3.708 15 I HA 0.040 4.209 4.170 -0.001 0.000 0.302 15 I C 0.366 176.535 176.117 0.088 0.000 1.255 15 I CA 0.579 61.904 61.300 0.042 0.000 1.362 15 I CB 0.244 38.238 38.000 -0.010 0.000 1.100 15 I HN 0.562 nan 8.210 nan 0.000 0.434 16 K N -0.592 119.862 120.400 0.091 0.000 2.680 16 K HA 0.200 4.519 4.320 -0.001 0.000 0.295 16 K C -1.638 175.017 176.600 0.092 0.000 1.052 16 K CA -0.958 55.360 56.287 0.052 0.000 0.863 16 K CB 0.555 33.103 32.500 0.081 0.000 1.549 16 K HN 0.089 nan 8.250 nan 0.000 0.391 17 W N 0.335 121.699 121.300 0.106 0.000 2.509 17 W HA 0.713 5.372 4.660 -0.001 0.000 0.351 17 W C -1.064 175.497 176.519 0.070 0.000 1.107 17 W CA -0.885 56.501 57.345 0.068 0.000 1.264 17 W CB 1.495 30.974 29.460 0.031 0.000 1.312 17 W HN 0.590 nan 8.180 nan 0.000 0.608 18 T N 0.949 115.771 114.554 0.447 0.000 2.900 18 T HA 0.381 4.730 4.350 -0.001 0.000 0.303 18 T C 0.256 175.114 174.700 0.263 0.000 1.142 18 T CA -0.613 61.668 62.100 0.301 0.000 1.007 18 T CB 1.801 70.754 68.868 0.142 0.000 1.156 18 T HN 0.549 nan 8.240 nan 0.000 0.490 19 R N 2.617 123.226 120.500 0.182 0.000 2.397 19 R HA 0.347 4.687 4.340 -0.001 0.000 0.241 19 R C 1.478 177.767 176.300 -0.019 0.000 0.914 19 R CA 0.057 56.202 56.100 0.074 0.000 1.071 19 R CB 0.226 30.567 30.300 0.068 0.000 1.116 19 R HN 0.503 nan 8.270 nan 0.000 0.524 20 L N -0.442 120.761 121.223 -0.034 0.000 2.145 20 L HA 0.139 4.478 4.340 -0.001 0.000 0.201 20 L C 0.387 177.263 176.870 0.010 0.000 1.075 20 L CA 0.938 55.703 54.840 -0.125 0.000 0.773 20 L CB 0.242 42.256 42.059 -0.076 0.000 0.936 20 L HN -0.065 nan 8.230 nan 0.000 0.451 21 T N -0.501 114.157 114.554 0.172 0.000 2.952 21 T HA 0.426 4.776 4.350 -0.001 0.000 0.305 21 T C -0.689 174.117 174.700 0.177 0.000 1.064 21 T CA -0.489 61.783 62.100 0.286 0.000 1.008 21 T CB 2.344 71.481 68.868 0.449 0.000 1.078 21 T HN -0.097 nan 8.240 nan 0.000 0.459 22 T N 2.774 117.413 114.554 0.142 0.000 2.841 22 T HA 0.749 5.098 4.350 -0.001 0.000 0.283 22 T C -0.477 174.252 174.700 0.048 0.000 1.000 22 T CA -0.640 61.505 62.100 0.074 0.000 0.977 22 T CB 0.937 69.834 68.868 0.049 0.000 0.979 22 T HN 0.460 nan 8.240 nan 0.000 0.446 23 I N 2.150 122.719 120.570 -0.001 0.000 2.478 23 I HA 0.303 4.473 4.170 -0.001 0.000 0.287 23 I C -0.805 175.302 176.117 -0.016 0.000 1.042 23 I CA -0.753 60.521 61.300 -0.043 0.000 1.067 23 I CB 1.975 39.827 38.000 -0.248 0.000 1.233 23 I HN 0.536 nan 8.210 nan 0.000 0.431 24 D N 5.104 125.536 120.400 0.053 0.000 2.443 24 D HA 0.233 4.872 4.640 -0.001 0.000 0.221 24 D C 1.076 177.446 176.300 0.116 0.000 1.097 24 D CA -0.189 53.847 54.000 0.061 0.000 0.865 24 D CB 1.941 42.778 40.800 0.062 0.000 1.034 24 D HN 0.763 nan 8.370 nan 0.000 0.511 25 G N 3.701 112.532 108.800 0.051 0.000 2.443 25 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.219 25 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.219 25 G C 1.334 176.335 174.900 0.167 0.000 1.131 25 G CA 0.168 45.331 45.100 0.105 0.000 0.775 25 G HN 0.448 nan 8.290 nan 0.000 0.547 26 N N 0.332 119.093 118.700 0.101 0.000 2.333 26 N HA -0.001 4.739 4.740 -0.001 0.000 0.178 26 N C 1.853 177.391 175.510 0.046 0.000 1.018 26 N CA 0.807 53.900 53.050 0.071 0.000 0.882 26 N CB 0.007 38.526 38.487 0.054 0.000 0.984 26 N HN 0.185 nan 8.380 nan 0.000 0.434 27 K N -0.217 120.214 120.400 0.052 0.000 2.352 27 K HA 0.212 4.531 4.320 -0.001 0.000 0.194 27 K C 0.482 177.087 176.600 0.009 0.000 1.038 27 K CA 0.269 56.568 56.287 0.020 0.000 1.023 27 K CB 0.411 32.921 32.500 0.018 0.000 0.840 27 K HN 0.176 nan 8.250 nan 0.000 0.519 28 G N 1.611 110.456 108.800 0.075 0.000 2.341 28 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.278 28 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.278 28 G C -0.363 174.549 174.900 0.020 0.000 1.111 28 G CA -0.221 44.880 45.100 0.002 0.000 0.982 28 G HN 0.176 nan 8.290 nan 0.000 0.502 29 I N -0.092 120.565 120.570 0.145 0.000 2.406 29 I HA 0.632 4.802 4.170 -0.001 0.000 0.290 29 I C -0.143 176.066 176.117 0.153 0.000 0.999 29 I CA -1.177 60.176 61.300 0.089 0.000 1.124 29 I CB 1.817 39.847 38.000 0.049 0.000 1.289 29 I HN 0.156 nan 8.210 nan 0.000 0.441 30 L N 7.557 128.833 121.223 0.088 0.000 2.381 30 L HA 0.595 4.935 4.340 -0.001 0.000 0.274 30 L C -0.974 175.867 176.870 -0.047 0.000 0.988 30 L CA -0.117 54.771 54.840 0.081 0.000 0.824 30 L CB 1.283 43.424 42.059 0.137 0.000 1.263 30 L HN 0.515 nan 8.230 nan 0.000 0.410 31 R N 4.552 125.047 120.500 -0.008 0.000 2.686 31 R HA 0.446 4.785 4.340 -0.001 0.000 0.286 31 R C -1.614 174.768 176.300 0.138 0.000 0.969 31 R CA -0.641 55.450 56.100 -0.015 0.000 0.898 31 R CB 2.038 32.344 30.300 0.011 0.000 1.183 31 R HN 0.607 nan 8.270 nan 0.000 0.456 32 Y N 0.164 120.548 120.300 0.139 0.000 2.369 32 Y HA 0.221 4.770 4.550 -0.001 0.000 0.337 32 Y C 1.289 177.186 175.900 -0.006 0.000 0.961 32 Y CA -0.670 57.489 58.100 0.098 0.000 1.186 32 Y CB 2.011 40.618 38.460 0.245 0.000 1.139 32 Y HN 1.020 nan 8.280 nan 0.000 0.494 33 G N 2.390 111.192 108.800 0.004 0.000 2.341 33 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.292 33 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.292 33 G C 1.026 175.805 174.900 -0.201 0.000 1.021 33 G CA 0.697 45.743 45.100 -0.091 0.000 0.905 33 G HN 1.498 nan 8.290 nan 0.000 0.508 34 G N -2.486 106.215 108.800 -0.164 0.000 2.217 34 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.246 34 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.246 34 G C 0.296 175.004 174.900 -0.320 0.000 0.990 34 G CA 0.592 45.524 45.100 -0.279 0.000 0.627 34 G HN 1.273 nan 8.290 nan 0.000 0.522 35 Y N 2.439 122.745 120.300 0.011 0.000 2.327 35 Y HA 0.559 5.108 4.550 -0.001 0.000 0.336 35 Y C 1.143 177.024 175.900 -0.032 0.000 1.035 35 Y CA -0.491 57.609 58.100 0.001 0.000 1.165 35 Y CB 1.295 39.769 38.460 0.023 0.000 1.181 35 Y HN 0.369 nan 8.280 nan 0.000 0.494 36 S N 1.442 117.191 115.700 0.082 0.000 2.572 36 S HA 0.044 4.513 4.470 -0.001 0.000 0.279 36 S C 1.072 175.637 174.600 -0.058 0.000 1.341 36 S CA -0.697 57.495 58.200 -0.013 0.000 1.043 36 S CB 1.164 64.353 63.200 -0.018 0.000 0.887 36 S HN 0.627 nan 8.310 nan 0.000 0.516 37 V N 2.855 122.668 119.914 -0.169 0.000 2.469 37 V HA -0.164 3.955 4.120 -0.001 0.000 0.251 37 V C 2.397 178.412 176.094 -0.132 0.000 1.064 37 V CA 2.462 64.631 62.300 -0.219 0.000 1.066 37 V CB -1.087 30.547 31.823 -0.316 0.000 0.667 37 V HN 0.958 nan 8.190 nan 0.000 0.461 38 E N -0.339 119.797 120.200 -0.107 0.000 2.106 38 E HA -0.205 4.145 4.350 -0.001 0.000 0.192 38 E C 1.898 178.460 176.600 -0.062 0.000 0.984 38 E CA 1.461 57.807 56.400 -0.090 0.000 0.806 38 E CB -0.310 29.340 29.700 -0.083 0.000 0.750 38 E HN 0.592 nan 8.360 nan 0.000 0.458 39 D N 0.054 120.432 120.400 -0.035 0.000 2.104 39 D HA -0.127 4.512 4.640 -0.001 0.000 0.194 39 D C 1.758 178.042 176.300 -0.026 0.000 0.994 39 D CA 0.910 54.903 54.000 -0.013 0.000 0.830 39 D CB -0.080 40.742 40.800 0.036 0.000 0.959 39 D HN 0.119 nan 8.370 nan 0.000 0.452 40 I N -0.075 120.480 120.570 -0.026 0.000 2.127 40 I HA -0.257 3.912 4.170 -0.001 0.000 0.241 40 I C 2.009 178.103 176.117 -0.038 0.000 1.075 40 I CA 0.666 61.947 61.300 -0.031 0.000 1.334 40 I CB -0.151 37.856 38.000 0.011 0.000 1.040 40 I HN 0.004 nan 8.210 nan 0.000 0.405 41 I N 0.957 121.494 120.570 -0.055 0.000 2.179 41 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 41 I C 2.659 178.741 176.117 -0.059 0.000 1.088 41 I CA 1.765 63.024 61.300 -0.069 0.000 1.357 41 I CB -0.777 37.156 38.000 -0.112 0.000 1.051 41 I HN 0.156 nan 8.210 nan 0.000 0.409 42 A N -0.155 122.630 122.820 -0.059 0.000 1.940 42 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 42 A C 2.483 180.043 177.584 -0.040 0.000 1.176 42 A CA 2.272 54.279 52.037 -0.050 0.000 0.631 42 A CB -1.094 17.877 19.000 -0.048 0.000 0.814 42 A HN 0.540 nan 8.150 nan 0.000 0.446 43 S N -1.475 114.201 115.700 -0.040 0.000 2.481 43 S HA 0.292 4.761 4.470 -0.001 0.000 0.231 43 S C 1.488 176.069 174.600 -0.032 0.000 0.996 43 S CA 1.232 59.410 58.200 -0.037 0.000 0.942 43 S CB -0.652 62.519 63.200 -0.048 0.000 0.768 43 S HN 2.045 nan 8.310 nan 0.000 0.520 44 G N 1.034 109.817 108.800 -0.028 0.000 2.176 44 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.252 44 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.252 44 G C 0.227 175.121 174.900 -0.009 0.000 1.024 44 G CA 0.066 45.156 45.100 -0.017 0.000 0.755 44 G HN 1.346 nan 8.290 nan 0.000 0.507 45 A N -0.337 122.473 122.820 -0.016 0.000 2.531 45 A HA 0.510 4.829 4.320 -0.001 0.000 0.236 45 A C 0.804 178.398 177.584 0.017 0.000 1.062 45 A CA 0.486 52.516 52.037 -0.012 0.000 0.760 45 A CB 0.287 19.270 19.000 -0.028 0.000 0.995 45 A HN 0.616 nan 8.150 nan 0.000 0.501 46 Q N 0.522 120.338 119.800 0.027 0.000 2.352 46 Q HA 0.022 4.361 4.340 -0.001 0.000 0.260 46 Q C 0.340 176.383 176.000 0.072 0.000 0.976 46 Q CA -0.013 55.827 55.803 0.061 0.000 0.881 46 Q CB 0.846 29.626 28.738 0.069 0.000 1.235 46 Q HN 0.903 nan 8.270 nan 0.000 0.419 47 D N 2.250 122.708 120.400 0.097 0.000 2.158 47 D HA -0.209 4.431 4.640 -0.001 0.000 0.197 47 D C 0.927 177.268 176.300 0.068 0.000 0.995 47 D CA 1.683 55.733 54.000 0.084 0.000 0.846 47 D CB 0.438 41.298 40.800 0.101 0.000 0.941 47 D HN 0.532 nan 8.370 nan 0.000 0.456 48 E N 0.283 120.546 120.200 0.105 0.000 2.153 48 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 48 E C 2.047 178.711 176.600 0.107 0.000 0.988 48 E CA 0.984 57.492 56.400 0.181 0.000 0.811 48 E CB -0.126 29.738 29.700 0.273 0.000 0.746 48 E HN 0.495 nan 8.360 nan 0.000 0.466 49 E N 0.085 120.319 120.200 0.056 0.000 2.077 49 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 49 E C 1.776 178.408 176.600 0.053 0.000 0.989 49 E CA 0.819 57.220 56.400 0.002 0.000 0.800 49 E CB -0.027 29.655 29.700 -0.031 0.000 0.746 49 E HN 0.217 nan 8.360 nan 0.000 0.452 50 I N 1.295 121.917 120.570 0.088 0.000 2.439 50 I HA -0.185 3.984 4.170 -0.001 0.000 0.251 50 I C 2.257 178.501 176.117 0.212 0.000 1.139 50 I CA 1.203 62.606 61.300 0.172 0.000 1.438 50 I CB -1.124 36.998 38.000 0.203 0.000 1.085 50 I HN 0.149 nan 8.210 nan 0.000 0.427 51 Q N -0.094 119.769 119.800 0.106 0.000 2.030 51 Q HA -0.275 4.065 4.340 -0.001 0.000 0.204 51 Q C 2.330 178.340 176.000 0.017 0.000 0.986 51 Q CA 2.133 57.981 55.803 0.075 0.000 0.843 51 Q CB -0.470 28.345 28.738 0.128 0.000 0.904 51 Q HN 0.487 nan 8.270 nan 0.000 0.420 52 Y N 0.963 121.068 120.300 -0.326 0.000 2.165 52 Y HA -0.300 4.249 4.550 -0.001 0.000 0.286 52 Y C 2.131 178.030 175.900 -0.002 0.000 1.155 52 Y CA 1.377 59.270 58.100 -0.346 0.000 1.164 52 Y CB -0.180 37.989 38.460 -0.485 0.000 0.978 52 Y HN 0.160 nan 8.280 nan 0.000 0.513 53 L N -0.620 120.728 121.223 0.210 0.000 2.042 53 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 53 L C 1.946 178.807 176.870 -0.015 0.000 1.076 53 L CA 1.917 56.835 54.840 0.130 0.000 0.749 53 L CB -1.032 41.090 42.059 0.104 0.000 0.893 53 L HN 0.237 nan 8.230 nan 0.000 0.432 54 F N -1.079 118.854 119.950 -0.029 0.000 2.206 54 F HA -0.107 4.420 4.527 -0.001 0.000 0.298 54 F C 2.167 177.895 175.800 -0.120 0.000 1.090 54 F CA 1.218 59.171 58.000 -0.078 0.000 1.323 54 F CB -0.228 38.705 39.000 -0.113 0.000 1.028 54 F HN 0.012 nan 8.300 nan 0.000 0.492 55 L N -2.155 119.056 121.223 -0.019 0.000 2.131 55 L HA -0.149 4.190 4.340 -0.001 0.000 0.206 55 L C 1.548 178.132 176.870 -0.476 0.000 1.087 55 L CA 1.254 55.936 54.840 -0.265 0.000 0.767 55 L CB -0.485 41.346 42.059 -0.379 0.000 0.917 55 L HN 0.157 nan 8.230 nan 0.000 0.441 56 Y N -1.138 118.990 120.300 -0.286 0.000 2.498 56 Y HA 0.282 4.832 4.550 -0.001 0.000 0.259 56 Y C 1.820 177.648 175.900 -0.121 0.000 1.086 56 Y CA 0.477 58.407 58.100 -0.283 0.000 1.287 56 Y CB 0.778 38.858 38.460 -0.632 0.000 1.146 56 Y HN 0.176 nan 8.280 nan 0.000 0.523 57 G N 0.561 109.381 108.800 0.032 0.000 2.194 57 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.236 57 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.236 57 G C -0.054 174.889 174.900 0.072 0.000 0.987 57 G CA 0.115 45.228 45.100 0.021 0.000 0.635 57 G HN 0.457 nan 8.290 nan 0.000 0.520 58 N N -0.647 118.145 118.700 0.152 0.000 2.647 58 N HA 0.602 5.342 4.740 -0.001 0.000 0.266 58 N C -0.454 175.203 175.510 0.245 0.000 1.373 58 N CA -1.119 52.045 53.050 0.190 0.000 0.807 58 N CB 1.403 39.984 38.487 0.156 0.000 1.513 58 N HN 0.109 nan 8.380 nan 0.000 0.505 59 L N 0.833 122.148 121.223 0.154 0.000 2.426 59 L HA 0.310 4.650 4.340 -0.001 0.000 0.271 59 L C -1.877 174.938 176.870 -0.092 0.000 1.169 59 L CA -1.467 53.389 54.840 0.027 0.000 0.836 59 L CB 0.241 42.246 42.059 -0.091 0.000 1.112 59 L HN 0.394 nan 8.230 nan 0.000 0.465 60 P HA 0.133 nan 4.420 nan 0.000 0.277 60 P C -0.513 176.561 177.300 -0.377 0.000 1.240 60 P CA -0.493 62.153 63.100 -0.756 0.000 0.798 60 P CB 0.862 31.794 31.700 -1.280 0.000 0.979 61 T N -1.944 112.423 114.554 -0.311 0.000 2.849 61 T HA 0.154 4.503 4.350 -0.001 0.000 0.284 61 T C 1.238 175.829 174.700 -0.182 0.000 1.004 61 T CA -0.397 61.592 62.100 -0.184 0.000 1.021 61 T CB 0.545 69.340 68.868 -0.121 0.000 1.013 61 T HN 0.382 nan 8.240 nan 0.000 0.527 62 E N -0.095 120.036 120.200 -0.114 0.000 2.130 62 E HA -0.237 4.112 4.350 -0.001 0.000 0.196 62 E C 2.192 178.747 176.600 -0.074 0.000 0.998 62 E CA 1.259 57.609 56.400 -0.084 0.000 0.806 62 E CB -0.070 29.599 29.700 -0.052 0.000 0.738 62 E HN 0.724 nan 8.360 nan 0.000 0.459 63 Q N 0.526 120.283 119.800 -0.071 0.000 2.079 63 Q HA -0.201 4.139 4.340 -0.001 0.000 0.200 63 Q C 1.726 177.689 176.000 -0.062 0.000 0.974 63 Q CA 1.258 57.031 55.803 -0.051 0.000 0.840 63 Q CB 0.132 28.847 28.738 -0.039 0.000 0.898 63 Q HN 0.329 nan 8.270 nan 0.000 0.430 64 E N 0.225 120.348 120.200 -0.127 0.000 2.152 64 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 64 E C 2.006 178.504 176.600 -0.170 0.000 0.983 64 E CA 0.338 56.635 56.400 -0.172 0.000 0.818 64 E CB 0.076 29.572 29.700 -0.340 0.000 0.758 64 E HN 0.320 nan 8.360 nan 0.000 0.467 65 L N 0.744 121.851 121.223 -0.193 0.000 2.156 65 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 65 L C 2.318 179.222 176.870 0.058 0.000 1.095 65 L CA 1.041 55.838 54.840 -0.073 0.000 0.770 65 L CB -0.050 41.952 42.059 -0.094 0.000 0.914 65 L HN 0.113 nan 8.230 nan 0.000 0.439 66 R N -0.185 120.327 120.500 0.020 0.000 2.066 66 R HA -0.206 4.134 4.340 -0.001 0.000 0.232 66 R C 2.270 178.601 176.300 0.052 0.000 1.131 66 R CA 1.345 57.466 56.100 0.035 0.000 0.955 66 R CB -0.203 30.106 30.300 0.015 0.000 0.851 66 R HN 0.264 nan 8.270 nan 0.000 0.432 67 K N 0.168 120.602 120.400 0.058 0.000 2.057 67 K HA -0.224 4.095 4.320 -0.001 0.000 0.207 67 K C 2.039 178.717 176.600 0.130 0.000 1.049 67 K CA 1.539 57.873 56.287 0.078 0.000 0.931 67 K CB -0.220 32.325 32.500 0.075 0.000 0.714 67 K HN 0.157 nan 8.250 nan 0.000 0.440 68 Y N 1.398 121.741 120.300 0.071 0.000 2.145 68 Y HA -0.206 4.344 4.550 -0.001 0.000 0.286 68 Y C 1.900 177.857 175.900 0.094 0.000 1.145 68 Y CA 1.810 59.994 58.100 0.140 0.000 1.148 68 Y CB 0.122 38.738 38.460 0.261 0.000 0.981 68 Y HN -0.012 nan 8.280 nan 0.000 0.507 69 K N 0.066 120.474 120.400 0.014 0.000 2.103 69 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 69 K C 1.952 178.471 176.600 -0.136 0.000 1.048 69 K CA 1.540 57.782 56.287 -0.075 0.000 0.930 69 K CB -0.106 32.422 32.500 0.047 0.000 0.716 69 K HN 0.401 nan 8.250 nan 0.000 0.444 70 E N 0.055 120.208 120.200 -0.078 0.000 2.077 70 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 70 E C 1.986 178.515 176.600 -0.119 0.000 0.989 70 E CA 1.483 57.838 56.400 -0.076 0.000 0.800 70 E CB -0.141 29.546 29.700 -0.022 0.000 0.746 70 E HN 0.354 nan 8.360 nan 0.000 0.452 71 T N 0.898 115.369 114.554 -0.139 0.000 2.857 71 T HA -0.056 4.294 4.350 -0.001 0.000 0.266 71 T C 2.234 176.806 174.700 -0.213 0.000 1.048 71 T CA 0.869 62.889 62.100 -0.134 0.000 1.139 71 T CB -0.188 68.638 68.868 -0.071 0.000 0.874 71 T HN -0.040 nan 8.240 nan 0.000 0.455 72 V N 1.809 121.508 119.914 -0.358 0.000 2.295 72 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 72 V C 2.599 178.442 176.094 -0.418 0.000 1.049 72 V CA 1.636 63.737 62.300 -0.332 0.000 1.024 72 V CB -0.765 30.843 31.823 -0.359 0.000 0.648 72 V HN 0.479 nan 8.190 nan 0.000 0.447 73 Q N -0.268 119.189 119.800 -0.571 0.000 2.297 73 Q HA -0.225 4.115 4.340 -0.001 0.000 0.208 73 Q C 2.244 177.954 176.000 -0.484 0.000 0.981 73 Q CA 1.237 56.482 55.803 -0.931 0.000 0.876 73 Q CB -0.222 28.210 28.738 -0.510 0.000 0.921 73 Q HN 0.628 nan 8.270 nan 0.000 0.446 74 K N -0.354 119.902 120.400 -0.240 0.000 2.103 74 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 74 K C 1.965 178.547 176.600 -0.030 0.000 1.048 74 K CA 1.181 57.414 56.287 -0.091 0.000 0.930 74 K CB -0.233 32.238 32.500 -0.050 0.000 0.716 74 K HN 0.263 nan 8.250 nan 0.000 0.444 75 G N -0.224 108.559 108.800 -0.030 0.000 2.679 75 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.212 75 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.212 75 G C 0.977 176.020 174.900 0.238 0.000 1.137 75 G CA 0.074 45.231 45.100 0.094 0.000 0.787 75 G HN 0.372 nan 8.290 nan 0.000 0.534 76 Y N 0.093 120.418 120.300 0.042 0.000 2.509 76 Y HA 0.101 4.651 4.550 -0.001 0.000 0.293 76 Y C 1.223 177.130 175.900 0.011 0.000 1.133 76 Y CA 0.199 58.317 58.100 0.030 0.000 1.283 76 Y CB 0.303 38.780 38.460 0.029 0.000 1.001 76 Y HN 0.022 nan 8.280 nan 0.000 0.555 77 K N 2.017 122.510 120.400 0.155 0.000 2.293 77 K HA 0.382 4.701 4.320 -0.001 0.000 0.267 77 K C -0.734 175.883 176.600 0.028 0.000 1.010 77 K CA -0.408 55.921 56.287 0.070 0.000 0.875 77 K CB 1.228 33.758 32.500 0.050 0.000 1.106 77 K HN 0.136 nan 8.250 nan 0.000 0.450 78 I N 0.255 120.818 120.570 -0.012 0.000 2.785 78 I HA 0.579 4.748 4.170 -0.001 0.000 0.302 78 I C -2.591 173.433 176.117 -0.154 0.000 1.069 78 I CA -3.011 58.240 61.300 -0.081 0.000 1.045 78 I CB 1.497 39.447 38.000 -0.082 0.000 1.236 78 I HN 0.283 nan 8.210 nan 0.000 0.429 79 P HA 0.133 nan 4.420 nan 0.000 0.270 79 P C -0.221 176.850 177.300 -0.383 0.000 1.223 79 P CA -0.155 62.728 63.100 -0.361 0.000 0.785 79 P CB 0.535 31.828 31.700 -0.678 0.000 0.923 80 D N 0.681 120.963 120.400 -0.197 0.000 2.219 80 D HA -0.111 4.529 4.640 -0.001 0.000 0.205 80 D C 1.597 177.852 176.300 -0.076 0.000 0.970 80 D CA 1.269 55.211 54.000 -0.097 0.000 0.851 80 D CB -0.284 40.514 40.800 -0.003 0.000 0.943 80 D HN 0.490 nan 8.370 nan 0.000 0.488 81 F N 0.279 120.213 119.950 -0.028 0.000 2.325 81 F HA -0.016 4.510 4.527 -0.001 0.000 0.299 81 F C 2.010 177.785 175.800 -0.042 0.000 1.090 81 F CA 0.238 58.217 58.000 -0.035 0.000 1.392 81 F CB -0.913 38.066 39.000 -0.036 0.000 1.053 81 F HN -0.233 nan 8.300 nan 0.000 0.521 82 V N 1.472 121.058 119.914 -0.547 0.000 2.379 82 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 82 V C 2.533 178.536 176.094 -0.152 0.000 1.044 82 V CA 1.859 63.974 62.300 -0.309 0.000 1.036 82 V CB -0.648 30.930 31.823 -0.408 0.000 0.664 82 V HN 0.412 nan 8.190 nan 0.000 0.453 83 I N 0.727 121.204 120.570 -0.155 0.000 2.226 83 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 83 I C 2.379 178.444 176.117 -0.087 0.000 1.100 83 I CA 1.876 63.118 61.300 -0.097 0.000 1.374 83 I CB -0.471 37.481 38.000 -0.080 0.000 1.057 83 I HN 0.349 nan 8.210 nan 0.000 0.413 84 N N 1.049 119.715 118.700 -0.058 0.000 2.309 84 N HA -0.090 4.649 4.740 -0.001 0.000 0.182 84 N C 1.752 177.234 175.510 -0.047 0.000 1.018 84 N CA 1.146 54.171 53.050 -0.041 0.000 0.876 84 N CB -0.032 38.462 38.487 0.012 0.000 0.972 84 N HN 0.311 nan 8.380 nan 0.000 0.434 85 A N -0.110 122.700 122.820 -0.017 0.000 2.070 85 A HA -0.057 4.262 4.320 -0.001 0.000 0.220 85 A C 2.056 179.599 177.584 -0.069 0.000 1.159 85 A CA 0.923 52.952 52.037 -0.013 0.000 0.656 85 A CB -0.484 18.532 19.000 0.027 0.000 0.800 85 A HN 0.382 nan 8.150 nan 0.000 0.453 86 I N -1.517 118.982 120.570 -0.118 0.000 2.364 86 I HA -0.098 4.071 4.170 -0.001 0.000 0.241 86 I C 2.494 178.336 176.117 -0.459 0.000 1.082 86 I CA 0.707 61.892 61.300 -0.192 0.000 1.401 86 I CB -0.249 37.665 38.000 -0.142 0.000 1.126 86 I HN 0.156 nan 8.210 nan 0.000 0.429 87 R N 1.011 121.221 120.500 -0.483 0.000 2.235 87 R HA -0.152 4.188 4.340 -0.001 0.000 0.213 87 R C 1.955 178.021 176.300 -0.391 0.000 1.059 87 R CA 0.949 56.610 56.100 -0.732 0.000 0.997 87 R CB -0.267 29.879 30.300 -0.256 0.000 0.884 87 R HN 0.567 nan 8.270 nan 0.000 0.462 88 Q N 0.303 119.980 119.800 -0.205 0.000 2.403 88 Q HA 0.086 4.426 4.340 -0.001 0.000 0.203 88 Q C 0.123 176.111 176.000 -0.021 0.000 0.932 88 Q CA 0.361 56.125 55.803 -0.064 0.000 0.945 88 Q CB 0.161 28.877 28.738 -0.037 0.000 1.045 88 Q HN 0.206 nan 8.270 nan 0.000 0.511 89 L N 1.660 122.857 121.223 -0.044 0.000 2.379 89 L HA 0.505 4.844 4.340 -0.001 0.000 0.269 89 L C -2.167 174.808 176.870 0.176 0.000 1.084 89 L CA -2.835 52.032 54.840 0.046 0.000 0.802 89 L CB 0.414 42.488 42.059 0.024 0.000 1.175 89 L HN -0.104 nan 8.230 nan 0.000 0.448 90 P HA 0.033 nan 4.420 nan 0.000 0.264 90 P C 0.086 177.440 177.300 0.089 0.000 1.183 90 P CA 0.165 63.314 63.100 0.081 0.000 0.763 90 P CB 0.460 32.181 31.700 0.035 0.000 0.807 91 R N 2.647 123.131 120.500 -0.027 0.000 2.148 91 R HA -0.122 4.217 4.340 -0.001 0.000 0.227 91 R C 1.651 177.900 176.300 -0.085 0.000 1.103 91 R CA 1.037 57.031 56.100 -0.176 0.000 0.983 91 R CB -0.162 29.947 30.300 -0.319 0.000 0.874 91 R HN 0.625 nan 8.270 nan 0.000 0.451 92 E N 0.899 121.072 120.200 -0.044 0.000 2.512 92 E HA 0.018 4.368 4.350 -0.001 0.000 0.195 92 E C -0.267 176.326 176.600 -0.011 0.000 1.083 92 E CA 0.162 56.543 56.400 -0.031 0.000 0.873 92 E CB 0.170 29.854 29.700 -0.026 0.000 0.897 92 E HN -0.074 nan 8.360 nan 0.000 0.514 93 S N 1.806 117.511 115.700 0.008 0.000 2.572 93 S HA -0.031 4.438 4.470 -0.001 0.000 0.279 93 S C 0.106 174.712 174.600 0.011 0.000 1.341 93 S CA -0.348 57.863 58.200 0.018 0.000 1.043 93 S CB 0.700 63.926 63.200 0.044 0.000 0.887 93 S HN 0.322 nan 8.310 nan 0.000 0.516 94 D N 1.155 121.557 120.400 0.004 0.000 2.493 94 D HA 0.060 4.699 4.640 -0.001 0.000 0.240 94 D C 1.004 177.306 176.300 0.004 0.000 1.142 94 D CA 0.023 54.021 54.000 -0.004 0.000 0.872 94 D CB 0.933 41.728 40.800 -0.007 0.000 1.173 94 D HN 0.543 nan 8.370 nan 0.000 0.467 95 A N 3.820 126.639 122.820 -0.002 0.000 1.930 95 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 95 A C 2.277 179.865 177.584 0.006 0.000 1.175 95 A CA 0.957 53.000 52.037 0.009 0.000 0.627 95 A CB -0.341 18.660 19.000 0.000 0.000 0.815 95 A HN 0.543 nan 8.150 nan 0.000 0.443 96 V N -0.222 119.687 119.914 -0.008 0.000 2.358 96 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 96 V C 3.006 179.101 176.094 0.002 0.000 1.047 96 V CA 1.729 64.025 62.300 -0.006 0.000 1.035 96 V CB -1.111 30.698 31.823 -0.024 0.000 0.658 96 V HN 0.587 nan 8.190 nan 0.000 0.452 97 A N -0.713 122.106 122.820 -0.002 0.000 1.972 97 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 97 A C 2.213 179.799 177.584 0.004 0.000 1.169 97 A CA 1.947 53.983 52.037 -0.002 0.000 0.635 97 A CB -0.476 18.522 19.000 -0.003 0.000 0.810 97 A HN 0.505 nan 8.150 nan 0.000 0.446 98 M N -1.114 118.493 119.600 0.012 0.000 2.254 98 M HA -0.172 4.308 4.480 -0.001 0.000 0.265 98 M C 2.339 178.646 176.300 0.013 0.000 1.066 98 M CA 1.312 56.620 55.300 0.014 0.000 1.123 98 M CB -0.230 32.390 32.600 0.033 0.000 1.388 98 M HN 0.493 nan 8.290 nan 0.000 0.425 99 Q N -0.219 119.594 119.800 0.022 0.000 2.079 99 Q HA -0.113 4.227 4.340 -0.001 0.000 0.200 99 Q C 2.113 178.133 176.000 0.032 0.000 0.974 99 Q CA 1.277 57.101 55.803 0.034 0.000 0.840 99 Q CB -0.110 28.657 28.738 0.049 0.000 0.898 99 Q HN 0.540 nan 8.270 nan 0.000 0.430 100 M N 0.162 119.773 119.600 0.019 0.000 2.073 100 M HA -0.245 4.234 4.480 -0.001 0.000 0.258 100 M C 2.413 178.716 176.300 0.006 0.000 1.070 100 M CA 1.695 56.998 55.300 0.006 0.000 1.103 100 M CB -0.549 32.045 32.600 -0.011 0.000 1.321 100 M HN 0.295 nan 8.290 nan 0.000 0.405 101 A N 0.193 123.015 122.820 0.003 0.000 1.908 101 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 101 A C 2.352 179.942 177.584 0.009 0.000 1.181 101 A CA 2.160 54.198 52.037 0.002 0.000 0.627 101 A CB -0.946 18.051 19.000 -0.005 0.000 0.818 101 A HN 0.545 nan 8.150 nan 0.000 0.445 102 A N -0.606 122.218 122.820 0.007 0.000 1.858 102 A HA -0.010 4.310 4.320 -0.001 0.000 0.216 102 A C 2.214 179.804 177.584 0.010 0.000 1.190 102 A CA 1.868 53.906 52.037 0.002 0.000 0.617 102 A CB -1.043 17.956 19.000 -0.003 0.000 0.827 102 A HN 0.466 nan 8.150 nan 0.000 0.443 103 V N 0.011 119.944 119.914 0.032 0.000 2.490 103 V HA -0.214 3.906 4.120 -0.001 0.000 0.250 103 V C 2.996 179.109 176.094 0.031 0.000 1.061 103 V CA 1.735 64.069 62.300 0.057 0.000 1.064 103 V CB -1.308 30.577 31.823 0.102 0.000 0.670 103 V HN 0.613 nan 8.190 nan 0.000 0.461 104 A N 0.284 123.115 122.820 0.019 0.000 1.933 104 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 104 A C 2.441 180.029 177.584 0.007 0.000 1.175 104 A CA 2.062 54.103 52.037 0.007 0.000 0.628 104 A CB -0.724 18.276 19.000 -0.000 0.000 0.814 104 A HN 0.571 nan 8.150 nan 0.000 0.444 105 A N -0.711 122.130 122.820 0.034 0.000 1.933 105 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 105 A C 2.252 179.900 177.584 0.107 0.000 1.175 105 A CA 1.746 53.846 52.037 0.105 0.000 0.628 105 A CB -0.503 18.619 19.000 0.203 0.000 0.814 105 A HN 0.541 nan 8.150 nan 0.000 0.444 106 M N -0.698 118.884 119.600 -0.029 0.000 2.099 106 M HA -0.131 4.348 4.480 -0.001 0.000 0.262 106 M C 2.583 178.668 176.300 -0.360 0.000 1.067 106 M CA 1.391 56.545 55.300 -0.243 0.000 1.124 106 M CB -0.461 31.872 32.600 -0.444 0.000 1.353 106 M HN 0.473 nan 8.290 nan 0.000 0.410 107 A N 0.508 123.195 122.820 -0.221 0.000 1.948 107 A HA -0.149 4.170 4.320 -0.001 0.000 0.220 107 A C 2.315 179.858 177.584 -0.068 0.000 1.177 107 A CA 2.130 54.109 52.037 -0.097 0.000 0.636 107 A CB -0.898 18.106 19.000 0.007 0.000 0.815 107 A HN 0.535 nan 8.150 nan 0.000 0.449 108 A N 0.139 122.926 122.820 -0.055 0.000 1.841 108 A HA -0.053 4.267 4.320 -0.001 0.000 0.214 108 A C 2.554 180.105 177.584 -0.055 0.000 1.195 108 A CA 2.355 54.364 52.037 -0.046 0.000 0.611 108 A CB -1.062 17.908 19.000 -0.050 0.000 0.835 108 A HN 1.028 nan 8.150 nan 0.000 0.443 109 S N -0.188 115.485 115.700 -0.045 0.000 2.406 109 S HA -0.053 4.416 4.470 -0.001 0.000 0.228 109 S C 0.682 175.269 174.600 -0.022 0.000 1.020 109 S CA 0.765 58.950 58.200 -0.025 0.000 0.965 109 S CB -0.331 62.950 63.200 0.135 0.000 0.798 109 S HN 0.452 nan 8.310 nan 0.000 0.488 110 E N 3.013 123.166 120.200 -0.079 0.000 2.222 110 E HA 0.080 4.429 4.350 -0.001 0.000 0.312 110 E C 0.921 177.549 176.600 0.046 0.000 1.263 110 E CA 0.341 56.714 56.400 -0.046 0.000 1.356 110 E CB -0.197 29.390 29.700 -0.189 0.000 1.180 110 E HN 0.778 nan 8.360 nan 0.000 0.494 111 T N -2.152 112.423 114.554 0.036 0.000 3.072 111 T HA -0.012 4.337 4.350 -0.001 0.000 0.266 111 T C 1.312 176.052 174.700 0.066 0.000 1.127 111 T CA 0.544 62.671 62.100 0.045 0.000 1.107 111 T CB 0.124 69.003 68.868 0.018 0.000 0.910 111 T HN 0.086 nan 8.240 nan 0.000 0.513 112 K N 0.160 120.607 120.400 0.078 0.000 2.397 112 K HA 0.311 4.631 4.320 -0.001 0.000 0.202 112 K C -0.201 176.440 176.600 0.067 0.000 1.022 112 K CA -0.570 55.752 56.287 0.058 0.000 1.141 112 K CB 0.080 32.604 32.500 0.039 0.000 0.857 112 K HN 0.422 nan 8.250 nan 0.000 0.514 113 F N 2.524 122.465 119.950 -0.016 0.000 2.543 113 F HA 0.070 4.596 4.527 -0.001 0.000 0.375 113 F C -0.055 175.669 175.800 -0.125 0.000 1.075 113 F CA 0.395 58.355 58.000 -0.067 0.000 1.225 113 F CB 0.411 39.380 39.000 -0.051 0.000 1.099 113 F HN -0.291 nan 8.300 nan 0.000 0.561 114 K N 5.945 125.732 120.400 -1.023 0.000 2.427 114 K HA 0.158 4.477 4.320 -0.001 0.000 0.252 114 K C -1.606 174.325 176.600 -1.115 0.000 0.931 114 K CA -0.801 55.026 56.287 -0.766 0.000 0.793 114 K CB 1.389 33.696 32.500 -0.322 0.000 1.211 114 K HN 0.682 nan 8.250 nan 0.000 0.426 115 W N 3.075 124.071 121.300 -0.508 0.000 2.565 115 W HA 0.144 4.804 4.660 -0.001 0.000 0.325 115 W C 0.641 177.051 176.519 -0.181 0.000 1.408 115 W CA 0.076 57.264 57.345 -0.261 0.000 1.350 115 W CB 0.226 29.668 29.460 -0.030 0.000 1.426 115 W HN 0.351 nan 8.180 nan 0.000 0.538 116 N N 2.785 121.512 118.700 0.045 0.000 2.455 116 N HA 0.007 4.746 4.740 -0.001 0.000 0.285 116 N C 0.929 176.466 175.510 0.045 0.000 1.080 116 N CA -0.578 52.481 53.050 0.015 0.000 0.932 116 N CB 1.307 39.754 38.487 -0.067 0.000 1.610 116 N HN 0.323 nan 8.380 nan 0.000 0.493 117 K N 2.126 122.557 120.400 0.051 0.000 2.089 117 K HA -0.176 4.143 4.320 -0.001 0.000 0.210 117 K C 0.260 176.881 176.600 0.035 0.000 1.048 117 K CA 1.792 58.107 56.287 0.047 0.000 0.926 117 K CB 0.098 32.622 32.500 0.039 0.000 0.714 117 K HN 0.618 nan 8.250 nan 0.000 0.448 118 D N -0.914 119.501 120.400 0.025 0.000 2.234 118 D HA -0.072 4.567 4.640 -0.001 0.000 0.205 118 D C 1.750 178.065 176.300 0.024 0.000 0.962 118 D CA 1.594 55.610 54.000 0.027 0.000 0.855 118 D CB 0.259 41.072 40.800 0.022 0.000 0.951 118 D HN 0.485 nan 8.370 nan 0.000 0.500 119 T N -2.476 112.081 114.554 0.004 0.000 2.990 119 T HA 0.003 4.353 4.350 -0.001 0.000 0.249 119 T C 1.394 176.101 174.700 0.012 0.000 1.039 119 T CA -0.077 62.022 62.100 -0.001 0.000 1.036 119 T CB 0.337 69.179 68.868 -0.042 0.000 0.994 119 T HN -0.280 nan 8.240 nan 0.000 0.489 120 D N 2.109 122.522 120.400 0.021 0.000 2.149 120 D HA -0.101 4.538 4.640 -0.001 0.000 0.194 120 D C 2.269 178.602 176.300 0.055 0.000 1.001 120 D CA 1.239 55.284 54.000 0.075 0.000 0.849 120 D CB -0.159 40.737 40.800 0.160 0.000 0.939 120 D HN 0.423 nan 8.370 nan 0.000 0.449 121 R N 0.263 120.754 120.500 -0.014 0.000 2.090 121 R HA -0.050 4.289 4.340 -0.001 0.000 0.228 121 R C 1.822 178.130 176.300 0.013 0.000 1.110 121 R CA 0.996 57.035 56.100 -0.100 0.000 0.973 121 R CB 0.077 30.154 30.300 -0.371 0.000 0.869 121 R HN 0.199 nan 8.270 nan 0.000 0.440 122 D N -0.093 120.345 120.400 0.063 0.000 2.144 122 D HA -0.108 4.531 4.640 -0.001 0.000 0.200 122 D C 1.903 178.252 176.300 0.081 0.000 0.978 122 D CA 1.091 55.148 54.000 0.095 0.000 0.833 122 D CB 0.036 40.891 40.800 0.091 0.000 0.961 122 D HN 0.030 nan 8.370 nan 0.000 0.470 123 V N 1.906 121.870 119.914 0.083 0.000 2.287 123 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 123 V C 2.647 178.783 176.094 0.070 0.000 1.053 123 V CA 1.940 64.302 62.300 0.104 0.000 1.027 123 V CB -0.808 31.106 31.823 0.152 0.000 0.646 123 V HN 0.166 nan 8.190 nan 0.000 0.447 124 A N -0.086 122.769 122.820 0.058 0.000 1.898 124 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 124 A C 2.436 180.066 177.584 0.077 0.000 1.181 124 A CA 2.031 54.099 52.037 0.051 0.000 0.620 124 A CB -0.821 18.212 19.000 0.054 0.000 0.819 124 A HN 0.571 nan 8.150 nan 0.000 0.442 125 A N -0.212 122.667 122.820 0.098 0.000 1.883 125 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 125 A C 2.026 179.610 177.584 -0.000 0.000 1.186 125 A CA 1.978 54.059 52.037 0.074 0.000 0.624 125 A CB -0.585 18.461 19.000 0.076 0.000 0.822 125 A HN 0.678 nan 8.150 nan 0.000 0.444 126 E N -1.236 118.981 120.200 0.028 0.000 2.106 126 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 126 E C 1.902 178.560 176.600 0.097 0.000 0.984 126 E CA 1.553 57.977 56.400 0.040 0.000 0.806 126 E CB -0.184 29.552 29.700 0.061 0.000 0.750 126 E HN 0.513 nan 8.360 nan 0.000 0.458 127 M N 0.471 120.141 119.600 0.117 0.000 2.175 127 M HA -0.050 4.429 4.480 -0.001 0.000 0.264 127 M C 1.740 178.133 176.300 0.155 0.000 1.063 127 M CA 1.371 56.764 55.300 0.155 0.000 1.119 127 M CB -0.145 32.522 32.600 0.112 0.000 1.377 127 M HN 0.211 nan 8.290 nan 0.000 0.415 128 I N -0.223 120.423 120.570 0.126 0.000 2.151 128 I HA -0.263 3.906 4.170 -0.001 0.000 0.243 128 I C 2.397 178.689 176.117 0.290 0.000 1.080 128 I CA 1.582 62.965 61.300 0.139 0.000 1.339 128 I CB -1.252 36.777 38.000 0.048 0.000 1.039 128 I HN 0.505 nan 8.210 nan 0.000 0.409 129 G N 0.473 109.444 108.800 0.285 0.000 2.446 129 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 129 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 129 G C 1.785 176.922 174.900 0.395 0.000 1.168 129 G CA 0.582 45.952 45.100 0.450 0.000 0.771 129 G HN 0.297 nan 8.290 nan 0.000 0.551 130 R N -0.964 119.685 120.500 0.248 0.000 2.105 130 R HA -0.028 4.312 4.340 -0.001 0.000 0.239 130 R C 2.481 178.880 176.300 0.165 0.000 1.135 130 R CA 1.505 57.717 56.100 0.186 0.000 0.967 130 R CB -0.340 30.051 30.300 0.152 0.000 0.861 130 R HN 0.356 nan 8.270 nan 0.000 0.442 131 M N 0.257 119.966 119.600 0.183 0.000 2.213 131 M HA -0.120 4.360 4.480 -0.001 0.000 0.263 131 M C 2.230 178.597 176.300 0.113 0.000 1.062 131 M CA 1.446 56.832 55.300 0.144 0.000 1.105 131 M CB -0.175 32.511 32.600 0.143 0.000 1.385 131 M HN -0.004 nan 8.290 nan 0.000 0.417 132 S N -0.408 115.385 115.700 0.155 0.000 2.355 132 S HA -0.085 4.385 4.470 -0.001 0.000 0.222 132 S C 2.052 176.706 174.600 0.089 0.000 1.031 132 S CA 1.419 59.652 58.200 0.054 0.000 0.993 132 S CB -0.510 62.632 63.200 -0.096 0.000 0.859 132 S HN 0.610 nan 8.310 nan 0.000 0.453 133 A N 1.478 124.342 122.820 0.073 0.000 1.883 133 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 133 A C 2.134 179.751 177.584 0.055 0.000 1.186 133 A CA 1.731 53.794 52.037 0.043 0.000 0.624 133 A CB -0.925 18.112 19.000 0.061 0.000 0.822 133 A HN 0.626 nan 8.150 nan 0.000 0.444 134 I N -0.383 120.226 120.570 0.066 0.000 2.163 134 I HA -0.257 3.913 4.170 -0.001 0.000 0.243 134 I C 2.614 178.780 176.117 0.082 0.000 1.085 134 I CA 1.914 63.247 61.300 0.056 0.000 1.347 134 I CB -0.592 37.442 38.000 0.057 0.000 1.044 134 I HN 0.297 nan 8.210 nan 0.000 0.408 135 T N 0.167 114.790 114.554 0.115 0.000 2.777 135 T HA -0.110 4.240 4.350 -0.001 0.000 0.266 135 T C 2.032 176.896 174.700 0.274 0.000 1.040 135 T CA 1.090 63.292 62.100 0.170 0.000 1.141 135 T CB -0.379 68.548 68.868 0.100 0.000 0.868 135 T HN 0.087 nan 8.240 nan 0.000 0.444 136 V N 2.826 122.904 119.914 0.274 0.000 2.252 136 V HA -0.250 3.869 4.120 -0.001 0.000 0.249 136 V C 2.450 178.608 176.094 0.106 0.000 1.056 136 V CA 1.721 64.078 62.300 0.095 0.000 1.022 136 V CB -0.551 31.258 31.823 -0.023 0.000 0.641 136 V HN 0.542 nan 8.190 nan 0.000 0.445 137 N N -0.331 118.415 118.700 0.078 0.000 2.270 137 N HA -0.083 4.657 4.740 -0.001 0.000 0.181 137 N C 1.764 177.323 175.510 0.082 0.000 1.016 137 N CA 1.212 54.295 53.050 0.055 0.000 0.870 137 N CB 0.023 38.519 38.487 0.016 0.000 0.979 137 N HN 0.359 nan 8.380 nan 0.000 0.431 138 V N 0.982 120.956 119.914 0.101 0.000 2.295 138 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 138 V C 2.095 178.272 176.094 0.139 0.000 1.049 138 V CA 1.512 63.879 62.300 0.112 0.000 1.024 138 V CB -0.709 31.170 31.823 0.094 0.000 0.648 138 V HN 0.313 nan 8.190 nan 0.000 0.447 139 Y N 0.996 121.323 120.300 0.046 0.000 2.181 139 Y HA -0.220 4.329 4.550 -0.001 0.000 0.288 139 Y C 2.714 178.624 175.900 0.017 0.000 1.146 139 Y CA 1.790 59.913 58.100 0.039 0.000 1.164 139 Y CB -0.140 38.354 38.460 0.056 0.000 0.982 139 Y HN 0.064 nan 8.280 nan 0.000 0.515 140 R N -0.862 119.582 120.500 -0.094 0.000 2.066 140 R HA -0.192 4.148 4.340 -0.001 0.000 0.232 140 R C 2.481 178.701 176.300 -0.134 0.000 1.131 140 R CA 1.484 57.476 56.100 -0.180 0.000 0.955 140 R CB -0.778 29.505 30.300 -0.028 0.000 0.851 140 R HN 0.537 nan 8.270 nan 0.000 0.432 141 H N 0.933 119.933 119.070 -0.116 0.000 2.353 141 H HA -0.104 4.451 4.556 -0.001 0.000 0.300 141 H C 2.027 177.291 175.328 -0.107 0.000 1.090 141 H CA 1.782 57.777 56.048 -0.088 0.000 1.327 141 H CB 0.037 29.769 29.762 -0.049 0.000 1.383 141 H HN 0.135 nan 8.280 nan 0.000 0.508 142 I N 0.740 121.190 120.570 -0.201 0.000 2.208 142 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 142 I C 2.132 178.088 176.117 -0.268 0.000 1.097 142 I CA 0.970 62.127 61.300 -0.238 0.000 1.363 142 I CB -0.135 37.793 38.000 -0.120 0.000 1.051 142 I HN 0.282 nan 8.210 nan 0.000 0.413 143 M N -0.014 119.387 119.600 -0.332 0.000 2.618 143 M HA 0.025 4.504 4.480 -0.001 0.000 0.240 143 M C 0.415 176.587 176.300 -0.214 0.000 1.123 143 M CA 0.340 55.459 55.300 -0.302 0.000 1.060 143 M CB -1.563 30.752 32.600 -0.476 0.000 1.535 143 M HN 0.279 nan 8.290 nan 0.000 0.507 144 N N 1.509 120.078 118.700 -0.218 0.000 2.726 144 N HA -0.164 4.576 4.740 -0.001 0.000 0.253 144 N C -1.215 174.232 175.510 -0.105 0.000 1.059 144 N CA 0.531 53.486 53.050 -0.158 0.000 0.701 144 N CB -0.770 37.640 38.487 -0.128 0.000 0.899 144 N HN 0.394 nan 8.380 nan 0.000 0.548 145 M N 0.141 119.682 119.600 -0.099 0.000 2.662 145 M HA 0.579 5.059 4.480 -0.001 0.000 0.310 145 M C -2.028 174.256 176.300 -0.027 0.000 1.204 145 M CA -1.932 53.331 55.300 -0.062 0.000 0.891 145 M CB 1.647 34.199 32.600 -0.080 0.000 1.732 145 M HN -0.065 nan 8.290 nan 0.000 0.467 146 P HA 0.179 nan 4.420 nan 0.000 0.270 146 P C -1.113 176.187 177.300 -0.001 0.000 1.223 146 P CA -0.346 62.752 63.100 -0.002 0.000 0.785 146 P CB 0.327 32.024 31.700 -0.004 0.000 0.923 147 A N 1.454 124.276 122.820 0.003 0.000 2.498 147 A HA 0.333 4.653 4.320 -0.001 0.000 0.239 147 A C 0.253 177.832 177.584 -0.009 0.000 1.068 147 A CA 0.594 52.630 52.037 -0.002 0.000 0.766 147 A CB -0.487 18.509 19.000 -0.006 0.000 1.003 147 A HN 0.566 nan 8.150 nan 0.000 0.497 148 E N 0.838 121.029 120.200 -0.015 0.000 2.366 148 E HA 0.646 4.995 4.350 -0.001 0.000 0.278 148 E C -1.583 174.995 176.600 -0.037 0.000 0.923 148 E CA -0.419 55.966 56.400 -0.025 0.000 0.761 148 E CB 1.315 30.996 29.700 -0.032 0.000 1.231 148 E HN 0.578 nan 8.360 nan 0.000 0.443 149 L N 3.955 125.154 121.223 -0.041 0.000 2.330 149 L HA 0.675 5.014 4.340 -0.001 0.000 0.271 149 L C -2.007 174.798 176.870 -0.110 0.000 1.013 149 L CA -2.196 52.611 54.840 -0.055 0.000 0.816 149 L CB 1.739 43.789 42.059 -0.014 0.000 1.287 149 L HN 0.497 nan 8.230 nan 0.000 0.435 150 P HA 0.173 nan 4.420 nan 0.000 0.271 150 P C -1.448 175.695 177.300 -0.261 0.000 1.218 150 P CA -0.309 62.559 63.100 -0.387 0.000 0.780 150 P CB 0.800 31.991 31.700 -0.849 0.000 0.901 151 K N 2.785 123.101 120.400 -0.141 0.000 2.259 151 K HA 0.498 4.818 4.320 -0.001 0.000 0.249 151 K C -2.492 174.204 176.600 0.160 0.000 0.942 151 K CA -2.287 54.032 56.287 0.053 0.000 0.816 151 K CB 0.820 33.339 32.500 0.031 0.000 1.155 151 K HN 0.265 nan 8.250 nan 0.000 0.428 152 P HA -0.072 nan 4.420 nan 0.000 0.265 152 P C -0.498 176.895 177.300 0.155 0.000 1.187 152 P CA 0.322 63.570 63.100 0.248 0.000 0.766 152 P CB 0.706 32.497 31.700 0.151 0.000 0.820 153 S N 0.912 116.707 115.700 0.158 0.000 3.003 153 S HA 0.321 4.790 4.470 -0.001 0.000 0.313 153 S C 0.436 175.103 174.600 0.113 0.000 1.230 153 S CA -0.529 57.737 58.200 0.111 0.000 0.977 153 S CB 0.411 63.666 63.200 0.091 0.000 1.340 153 S HN 0.194 nan 8.310 nan 0.000 0.608 154 D N 2.019 122.477 120.400 0.097 0.000 2.097 154 D HA 0.130 4.769 4.640 -0.001 0.000 0.197 154 D C 1.035 177.409 176.300 0.124 0.000 0.984 154 D CA 1.943 55.999 54.000 0.094 0.000 0.826 154 D CB -0.297 40.548 40.800 0.074 0.000 0.973 154 D HN 0.673 nan 8.370 nan 0.000 0.460 155 S N -1.539 114.248 115.700 0.145 0.000 2.568 155 S HA 0.265 4.734 4.470 -0.001 0.000 0.293 155 S C 0.509 175.262 174.600 0.255 0.000 1.089 155 S CA -0.900 57.417 58.200 0.195 0.000 0.945 155 S CB 1.701 65.003 63.200 0.170 0.000 1.077 155 S HN 0.121 nan 8.310 nan 0.000 0.485 156 Y N 2.580 122.991 120.300 0.185 0.000 2.165 156 Y HA -0.090 4.459 4.550 -0.001 0.000 0.286 156 Y C 2.423 178.450 175.900 0.212 0.000 1.155 156 Y CA 2.400 60.635 58.100 0.226 0.000 1.164 156 Y CB -0.785 37.804 38.460 0.215 0.000 0.978 156 Y HN 0.911 nan 8.280 nan 0.000 0.513 157 A N 0.054 123.064 122.820 0.316 0.000 1.877 157 A HA -0.243 4.076 4.320 -0.001 0.000 0.216 157 A C 2.222 179.933 177.584 0.212 0.000 1.186 157 A CA 1.854 54.052 52.037 0.268 0.000 0.620 157 A CB -0.955 18.208 19.000 0.271 0.000 0.822 157 A HN 0.659 nan 8.150 nan 0.000 0.443 158 E N -0.068 120.228 120.200 0.160 0.000 2.051 158 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 158 E C 2.111 178.742 176.600 0.052 0.000 0.991 158 E CA 1.484 57.949 56.400 0.109 0.000 0.799 158 E CB -0.171 29.587 29.700 0.096 0.000 0.748 158 E HN 0.509 nan 8.360 nan 0.000 0.449 159 S N -0.006 115.711 115.700 0.029 0.000 2.383 159 S HA -0.170 4.299 4.470 -0.001 0.000 0.229 159 S C 1.476 175.976 174.600 -0.166 0.000 1.030 159 S CA 1.313 59.466 58.200 -0.079 0.000 1.002 159 S CB -0.436 62.709 63.200 -0.090 0.000 0.829 159 S HN 0.434 nan 8.310 nan 0.000 0.467 160 F N 1.924 121.710 119.950 -0.273 0.000 2.098 160 F HA 0.008 4.534 4.527 -0.001 0.000 0.294 160 F C 1.807 177.538 175.800 -0.116 0.000 1.107 160 F CA 1.140 58.985 58.000 -0.258 0.000 1.234 160 F CB -0.252 38.584 39.000 -0.273 0.000 1.002 160 F HN 0.065 nan 8.300 nan 0.000 0.472 161 L N 0.416 121.523 121.223 -0.193 0.000 2.017 161 L HA -0.253 4.087 4.340 -0.001 0.000 0.208 161 L C 2.256 179.052 176.870 -0.123 0.000 1.073 161 L CA 1.351 56.091 54.840 -0.167 0.000 0.745 161 L CB -1.055 41.107 42.059 0.172 0.000 0.894 161 L HN 0.176 nan 8.230 nan 0.000 0.432 162 N N 0.528 119.192 118.700 -0.060 0.000 2.036 162 N HA -0.216 4.523 4.740 -0.001 0.000 0.195 162 N C 1.826 177.281 175.510 -0.092 0.000 1.037 162 N CA 1.879 54.908 53.050 -0.035 0.000 0.855 162 N CB -0.488 37.983 38.487 -0.027 0.000 1.033 162 N HN 0.354 nan 8.380 nan 0.000 0.423 163 A N 0.426 123.138 122.820 -0.180 0.000 1.930 163 A HA 0.115 4.435 4.320 -0.001 0.000 0.217 163 A C 2.312 179.759 177.584 -0.228 0.000 1.175 163 A CA 1.820 53.747 52.037 -0.184 0.000 0.627 163 A CB -0.843 18.032 19.000 -0.208 0.000 0.815 163 A HN 0.333 nan 8.150 nan 0.000 0.443 164 A N -1.119 121.429 122.820 -0.453 0.000 1.877 164 A HA 0.042 4.361 4.320 -0.001 0.000 0.216 164 A C 1.840 179.185 177.584 -0.398 0.000 1.186 164 A CA 1.619 53.318 52.037 -0.563 0.000 0.620 164 A CB -0.610 17.673 19.000 -1.195 0.000 0.822 164 A HN 0.474 nan 8.150 nan 0.000 0.443 165 F N -1.391 118.464 119.950 -0.157 0.000 2.530 165 F HA 0.343 4.870 4.527 -0.001 0.000 0.292 165 F C 2.008 177.783 175.800 -0.042 0.000 1.109 165 F CA 0.500 58.451 58.000 -0.081 0.000 1.450 165 F CB -0.223 38.667 39.000 -0.184 0.000 1.114 165 F HN 0.383 nan 8.300 nan 0.000 0.560 166 G N 1.016 109.868 108.800 0.087 0.000 2.143 166 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.249 166 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.249 166 G C 0.404 175.330 174.900 0.043 0.000 0.981 166 G CA 0.340 45.466 45.100 0.044 0.000 0.665 166 G HN 0.538 nan 8.290 nan 0.000 0.528 167 R N -1.447 119.089 120.500 0.060 0.000 2.930 167 R HA 0.827 5.166 4.340 -0.001 0.000 0.257 167 R C -0.727 175.584 176.300 0.017 0.000 1.107 167 R CA -1.181 54.934 56.100 0.025 0.000 0.999 167 R CB 0.942 31.243 30.300 0.001 0.000 1.209 167 R HN -0.028 nan 8.270 nan 0.000 0.486 168 K N 0.842 121.242 120.400 0.000 0.000 2.312 168 K HA 0.345 4.664 4.320 -0.001 0.000 0.287 168 K C -0.735 175.860 176.600 -0.008 0.000 1.062 168 K CA 0.056 56.344 56.287 0.001 0.000 0.934 168 K CB 1.325 33.825 32.500 -0.001 0.000 1.027 168 K HN 0.677 nan 8.250 nan 0.000 0.478 169 A N 3.234 126.059 122.820 0.009 0.000 2.363 169 A HA 0.295 4.614 4.320 -0.001 0.000 0.270 169 A C 0.062 177.648 177.584 0.004 0.000 1.121 169 A CA -0.408 51.631 52.037 0.004 0.000 0.800 169 A CB -0.119 18.911 19.000 0.051 0.000 1.052 169 A HN 0.843 nan 8.150 nan 0.000 0.493 170 T N 0.101 114.647 114.554 -0.014 0.000 2.898 170 T HA 0.194 4.544 4.350 -0.001 0.000 0.301 170 T C 1.031 175.739 174.700 0.012 0.000 1.049 170 T CA 0.056 62.151 62.100 -0.007 0.000 1.095 170 T CB 0.766 69.620 68.868 -0.023 0.000 0.976 170 T HN 0.718 nan 8.240 nan 0.000 0.539 171 K N 0.702 121.109 120.400 0.012 0.000 2.160 171 K HA -0.224 4.096 4.320 -0.001 0.000 0.206 171 K C 1.873 178.487 176.600 0.023 0.000 1.047 171 K CA 1.893 58.193 56.287 0.021 0.000 0.930 171 K CB -0.151 32.357 32.500 0.013 0.000 0.720 171 K HN 0.725 nan 8.250 nan 0.000 0.450 172 E N 0.644 120.851 120.200 0.013 0.000 2.047 172 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 172 E C 1.803 178.423 176.600 0.033 0.000 0.987 172 E CA 1.625 58.032 56.400 0.012 0.000 0.799 172 E CB -0.025 29.673 29.700 -0.003 0.000 0.752 172 E HN 0.408 nan 8.360 nan 0.000 0.449 173 E N 0.157 120.379 120.200 0.037 0.000 2.110 173 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 173 E C 2.030 178.703 176.600 0.121 0.000 0.988 173 E CA 0.903 57.347 56.400 0.074 0.000 0.804 173 E CB -0.130 29.596 29.700 0.044 0.000 0.745 173 E HN 0.273 nan 8.360 nan 0.000 0.458 174 I N 1.327 121.957 120.570 0.101 0.000 2.252 174 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 174 I C 1.722 177.910 176.117 0.118 0.000 1.102 174 I CA 0.903 62.277 61.300 0.123 0.000 1.385 174 I CB -0.177 37.882 38.000 0.098 0.000 1.064 174 I HN 0.004 nan 8.210 nan 0.000 0.414 175 D N 1.235 121.683 120.400 0.081 0.000 2.117 175 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 175 D C 2.291 178.629 176.300 0.063 0.000 0.982 175 D CA 1.531 55.568 54.000 0.061 0.000 0.828 175 D CB -0.218 40.600 40.800 0.031 0.000 0.967 175 D HN 0.324 nan 8.370 nan 0.000 0.464 176 A N 0.722 123.586 122.820 0.073 0.000 1.877 176 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 176 A C 2.154 179.818 177.584 0.134 0.000 1.186 176 A CA 1.830 53.914 52.037 0.079 0.000 0.620 176 A CB -0.513 18.539 19.000 0.087 0.000 0.822 176 A HN 0.156 nan 8.150 nan 0.000 0.443 177 M N 0.281 120.004 119.600 0.204 0.000 2.099 177 M HA -0.102 4.377 4.480 -0.001 0.000 0.262 177 M C 1.732 178.167 176.300 0.226 0.000 1.067 177 M CA 2.108 57.580 55.300 0.286 0.000 1.124 177 M CB -0.923 31.895 32.600 0.363 0.000 1.353 177 M HN 0.516 nan 8.290 nan 0.000 0.410 178 N N -1.105 117.702 118.700 0.180 0.000 2.061 178 N HA -0.177 4.563 4.740 -0.001 0.000 0.193 178 N C 1.365 176.931 175.510 0.093 0.000 1.030 178 N CA 2.433 55.572 53.050 0.147 0.000 0.856 178 N CB -0.360 38.199 38.487 0.120 0.000 1.023 178 N HN 0.463 nan 8.380 nan 0.000 0.424 179 T N -0.377 114.202 114.554 0.042 0.000 2.746 179 T HA -0.047 4.302 4.350 -0.001 0.000 0.267 179 T C 1.838 176.484 174.700 -0.092 0.000 1.039 179 T CA 1.293 63.361 62.100 -0.052 0.000 1.142 179 T CB -0.635 68.163 68.868 -0.116 0.000 0.866 179 T HN 0.447 nan 8.240 nan 0.000 0.444 180 A N 1.223 124.052 122.820 0.014 0.000 1.940 180 A HA -0.020 4.300 4.320 -0.001 0.000 0.219 180 A C 2.287 179.999 177.584 0.214 0.000 1.176 180 A CA 1.241 53.370 52.037 0.153 0.000 0.631 180 A CB -0.854 18.345 19.000 0.331 0.000 0.814 180 A HN 0.487 nan 8.150 nan 0.000 0.446 181 L N -0.773 120.565 121.223 0.191 0.000 2.046 181 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 181 L C 2.464 179.398 176.870 0.106 0.000 1.077 181 L CA 1.244 56.182 54.840 0.164 0.000 0.747 181 L CB -0.505 41.652 42.059 0.164 0.000 0.896 181 L HN 0.382 nan 8.230 nan 0.000 0.432 182 I N -0.374 120.246 120.570 0.084 0.000 2.202 182 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 182 I C 2.354 178.567 176.117 0.159 0.000 1.091 182 I CA 1.252 62.624 61.300 0.120 0.000 1.368 182 I CB -0.219 37.844 38.000 0.105 0.000 1.058 182 I HN 0.194 nan 8.210 nan 0.000 0.410 183 L N -0.751 120.462 121.223 -0.018 0.000 2.191 183 L HA -0.204 4.136 4.340 -0.001 0.000 0.212 183 L C 1.868 178.703 176.870 -0.059 0.000 1.103 183 L CA 1.497 56.255 54.840 -0.138 0.000 0.769 183 L CB -0.424 41.288 42.059 -0.579 0.000 0.908 183 L HN 0.314 nan 8.230 nan 0.000 0.438 184 Y N -1.278 119.040 120.300 0.030 0.000 2.458 184 Y HA -0.015 4.535 4.550 -0.001 0.000 0.256 184 Y C 2.425 178.274 175.900 -0.086 0.000 1.159 184 Y CA -0.337 57.694 58.100 -0.114 0.000 1.261 184 Y CB 0.253 38.559 38.460 -0.258 0.000 1.119 184 Y HN 0.055 nan 8.280 nan 0.000 0.524 185 T N -0.016 114.562 114.554 0.040 0.000 2.624 185 T HA -0.230 4.120 4.350 -0.001 0.000 0.268 185 T C 0.303 174.745 174.700 -0.430 0.000 1.041 185 T CA 1.991 63.926 62.100 -0.276 0.000 1.159 185 T CB -0.225 68.359 68.868 -0.473 0.000 0.863 185 T HN 0.272 nan 8.240 nan 0.000 0.434 186 D N -2.072 118.164 120.400 -0.273 0.000 2.623 186 D HA 0.279 4.918 4.640 -0.001 0.000 0.241 186 D C -1.128 175.386 176.300 0.357 0.000 1.241 186 D CA -0.657 53.283 54.000 -0.100 0.000 0.788 186 D CB 1.091 41.694 40.800 -0.329 0.000 1.413 186 D HN 0.143 nan 8.370 nan 0.000 0.429 187 H N 2.612 121.825 119.070 0.239 0.000 3.038 187 H HA 0.188 4.743 4.556 -0.001 0.000 0.223 187 H C 0.189 175.663 175.328 0.243 0.000 1.400 187 H CA 0.081 56.317 56.048 0.314 0.000 1.153 187 H CB 0.261 30.241 29.762 0.362 0.000 2.234 187 H HN 0.718 nan 8.280 nan 0.000 0.541 188 E N -0.411 119.905 120.200 0.194 0.000 3.045 188 E HA -0.266 4.084 4.350 -0.001 0.000 0.350 188 E C -0.568 175.990 176.600 -0.070 0.000 1.445 188 E CA 1.834 58.325 56.400 0.152 0.000 1.442 188 E CB -1.010 28.726 29.700 0.060 0.000 1.762 188 E HN 0.203 nan 8.360 nan 0.000 0.524 189 V N -0.212 119.694 119.914 -0.013 0.000 2.294 189 V HA 0.522 4.642 4.120 -0.001 0.000 0.258 189 V C -1.969 174.130 176.094 0.008 0.000 1.080 189 V CA -0.795 61.473 62.300 -0.053 0.000 1.128 189 V CB 0.345 32.155 31.823 -0.021 0.000 1.323 189 V HN 0.282 nan 8.190 nan 0.000 0.498 190 P HA 0.346 nan 4.420 nan 0.000 0.277 190 P C 1.264 178.527 177.300 -0.061 0.000 1.276 190 P CA 0.415 63.547 63.100 0.052 0.000 0.788 190 P CB 1.343 33.197 31.700 0.255 0.000 1.114 191 A N 0.900 123.549 122.820 -0.286 0.000 1.884 191 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 191 A C 2.361 179.873 177.584 -0.120 0.000 1.197 191 A CA 3.153 55.026 52.037 -0.273 0.000 0.637 191 A CB -1.988 16.755 19.000 -0.429 0.000 0.827 191 A HN 0.707 nan 8.150 nan 0.000 0.450 192 S N -0.686 115.033 115.700 0.031 0.000 2.354 192 S HA -0.209 4.261 4.470 -0.001 0.000 0.219 192 S C 1.896 176.506 174.600 0.018 0.000 1.035 192 S CA 2.116 60.410 58.200 0.157 0.000 1.037 192 S CB -1.621 61.911 63.200 0.553 0.000 0.956 192 S HN 0.542 nan 8.310 nan 0.000 0.428 193 T N 2.157 116.854 114.554 0.237 0.000 2.699 193 T HA -0.118 4.232 4.350 -0.001 0.000 0.268 193 T C 2.026 176.771 174.700 0.076 0.000 1.036 193 T CA 2.003 64.210 62.100 0.179 0.000 1.147 193 T CB -1.203 67.741 68.868 0.126 0.000 0.862 193 T HN 0.613 nan 8.240 nan 0.000 0.446 194 T N 2.065 116.614 114.554 -0.009 0.000 2.674 194 T HA -0.041 4.309 4.350 -0.001 0.000 0.265 194 T C 2.463 177.097 174.700 -0.110 0.000 1.039 194 T CA 1.220 63.279 62.100 -0.068 0.000 1.150 194 T CB -0.702 68.120 68.868 -0.078 0.000 0.864 194 T HN 0.461 nan 8.240 nan 0.000 0.427 195 A N 1.420 124.169 122.820 -0.119 0.000 1.948 195 A HA 0.002 4.322 4.320 -0.001 0.000 0.220 195 A C 2.611 180.062 177.584 -0.221 0.000 1.177 195 A CA 2.047 53.990 52.037 -0.157 0.000 0.636 195 A CB -1.395 17.513 19.000 -0.152 0.000 0.815 195 A HN 0.537 nan 8.150 nan 0.000 0.449 196 G N -0.639 108.020 108.800 -0.235 0.000 2.408 196 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.217 196 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.217 196 G C 1.535 176.068 174.900 -0.612 0.000 1.150 196 G CA 0.925 45.760 45.100 -0.442 0.000 0.776 196 G HN 0.436 nan 8.290 nan 0.000 0.542 197 L N 0.271 121.341 121.223 -0.254 0.000 2.093 197 L HA -0.040 4.299 4.340 -0.001 0.000 0.208 197 L C 2.971 179.607 176.870 -0.391 0.000 1.085 197 L CA 0.281 54.928 54.840 -0.321 0.000 0.755 197 L CB -0.342 41.548 42.059 -0.282 0.000 0.904 197 L HN 0.065 nan 8.230 nan 0.000 0.435 198 V N 0.119 119.858 119.914 -0.292 0.000 2.287 198 V HA -0.344 3.775 4.120 -0.001 0.000 0.248 198 V C 2.759 178.727 176.094 -0.210 0.000 1.053 198 V CA 1.922 64.087 62.300 -0.224 0.000 1.027 198 V CB -1.011 30.713 31.823 -0.165 0.000 0.646 198 V HN 0.503 nan 8.190 nan 0.000 0.447 199 A N 0.573 123.244 122.820 -0.248 0.000 1.877 199 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 199 A C 2.351 179.818 177.584 -0.195 0.000 1.186 199 A CA 2.347 54.254 52.037 -0.217 0.000 0.620 199 A CB -0.799 18.044 19.000 -0.260 0.000 0.822 199 A HN 0.724 nan 8.150 nan 0.000 0.443 200 V N -1.204 118.531 119.914 -0.298 0.000 3.041 200 V HA -0.079 4.040 4.120 -0.001 0.000 0.260 200 V C 2.180 178.160 176.094 -0.190 0.000 1.105 200 V CA 2.010 64.174 62.300 -0.227 0.000 1.125 200 V CB -1.065 30.542 31.823 -0.359 0.000 0.730 200 V HN 0.697 nan 8.190 nan 0.000 0.479 201 S N 1.695 117.302 115.700 -0.155 0.000 2.515 201 S HA -0.144 4.325 4.470 -0.001 0.000 0.231 201 S C 1.787 176.370 174.600 -0.028 0.000 0.987 201 S CA 1.287 59.469 58.200 -0.030 0.000 0.936 201 S CB -1.086 62.102 63.200 -0.019 0.000 0.766 201 S HN 0.901 nan 8.310 nan 0.000 0.528 202 T N -0.500 114.030 114.554 -0.041 0.000 3.129 202 T HA 0.368 4.718 4.350 -0.001 0.000 0.251 202 T C 0.862 175.579 174.700 0.028 0.000 1.117 202 T CA 0.134 62.230 62.100 -0.007 0.000 1.034 202 T CB -0.818 68.045 68.868 -0.008 0.000 0.968 202 T HN 0.489 nan 8.240 nan 0.000 0.526 203 L N 0.375 121.608 121.223 0.016 0.000 4.291 203 L HA -0.185 4.154 4.340 -0.001 0.000 0.413 203 L C 0.787 177.870 176.870 0.356 0.000 1.162 203 L CA 0.038 54.944 54.840 0.110 0.000 0.961 203 L CB -2.736 39.386 42.059 0.105 0.000 2.095 203 L HN 0.461 nan 8.230 nan 0.000 0.838 204 S N 0.326 116.183 115.700 0.262 0.000 2.608 204 S HA 0.289 4.758 4.470 -0.001 0.000 0.261 204 S C 0.359 175.242 174.600 0.471 0.000 1.314 204 S CA 0.143 58.502 58.200 0.265 0.000 0.992 204 S CB 0.821 64.078 63.200 0.095 0.000 0.935 204 S HN 0.432 nan 8.310 nan 0.000 0.564 205 D N 1.572 122.098 120.400 0.211 0.000 2.344 205 D HA 0.181 4.820 4.640 -0.001 0.000 0.244 205 D C 1.271 177.390 176.300 -0.301 0.000 1.134 205 D CA -0.504 53.412 54.000 -0.140 0.000 0.930 205 D CB 0.327 40.966 40.800 -0.269 0.000 1.175 205 D HN 0.459 nan 8.370 nan 0.000 0.437 206 M N 1.229 120.238 119.600 -0.984 0.000 2.103 206 M HA -0.258 4.222 4.480 -0.001 0.000 0.255 206 M C 1.159 177.200 176.300 -0.431 0.000 1.074 206 M CA 1.747 56.681 55.300 -0.610 0.000 1.090 206 M CB -0.492 31.479 32.600 -1.048 0.000 1.325 206 M HN 0.636 nan 8.290 nan 0.000 0.403 207 Y N -0.748 119.346 120.300 -0.344 0.000 2.145 207 Y HA -0.162 4.387 4.550 -0.001 0.000 0.286 207 Y C 2.628 178.448 175.900 -0.134 0.000 1.145 207 Y CA 1.668 59.663 58.100 -0.175 0.000 1.148 207 Y CB -1.293 37.060 38.460 -0.178 0.000 0.981 207 Y HN 0.273 nan 8.280 nan 0.000 0.507 208 S N -0.016 115.680 115.700 -0.007 0.000 2.383 208 S HA -0.187 4.282 4.470 -0.001 0.000 0.229 208 S C 2.403 176.908 174.600 -0.157 0.000 1.030 208 S CA 1.146 59.308 58.200 -0.062 0.000 1.002 208 S CB -1.037 62.133 63.200 -0.048 0.000 0.829 208 S HN 0.684 nan 8.310 nan 0.000 0.467 209 G N 1.736 110.392 108.800 -0.239 0.000 2.421 209 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.216 209 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.216 209 G C 1.332 176.015 174.900 -0.361 0.000 1.171 209 G CA 0.759 45.540 45.100 -0.531 0.000 0.775 209 G HN 0.502 nan 8.290 nan 0.000 0.543 210 I N 0.922 121.448 120.570 -0.075 0.000 2.226 210 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 210 I C 3.018 179.002 176.117 -0.222 0.000 1.100 210 I CA 1.506 62.778 61.300 -0.048 0.000 1.374 210 I CB -0.597 37.493 38.000 0.151 0.000 1.057 210 I HN 0.101 nan 8.210 nan 0.000 0.413 211 T N 0.955 115.435 114.554 -0.123 0.000 2.665 211 T HA -0.243 4.106 4.350 -0.001 0.000 0.268 211 T C 2.096 176.688 174.700 -0.180 0.000 1.035 211 T CA 1.635 63.667 62.100 -0.113 0.000 1.151 211 T CB -0.489 68.341 68.868 -0.062 0.000 0.862 211 T HN 0.496 nan 8.240 nan 0.000 0.438 212 A N 1.586 124.277 122.820 -0.216 0.000 1.883 212 A HA 0.086 4.405 4.320 -0.001 0.000 0.217 212 A C 2.693 180.101 177.584 -0.293 0.000 1.186 212 A CA 2.049 53.950 52.037 -0.226 0.000 0.624 212 A CB -1.237 17.620 19.000 -0.238 0.000 0.822 212 A HN 0.538 nan 8.150 nan 0.000 0.444 213 A N -0.407 122.127 122.820 -0.476 0.000 1.902 213 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 213 A C 2.185 179.409 177.584 -0.601 0.000 1.181 213 A CA 1.539 53.127 52.037 -0.747 0.000 0.623 213 A CB -0.628 17.361 19.000 -1.685 0.000 0.818 213 A HN 0.480 nan 8.150 nan 0.000 0.443 214 L N -0.799 120.114 121.223 -0.517 0.000 2.083 214 L HA -0.220 4.119 4.340 -0.001 0.000 0.209 214 L C 3.091 179.908 176.870 -0.089 0.000 1.083 214 L CA 1.054 55.798 54.840 -0.161 0.000 0.752 214 L CB -0.492 41.529 42.059 -0.064 0.000 0.899 214 L HN 0.452 nan 8.230 nan 0.000 0.433 215 A N -0.204 122.549 122.820 -0.113 0.000 1.933 215 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 215 A C 2.456 180.011 177.584 -0.049 0.000 1.175 215 A CA 1.821 53.815 52.037 -0.072 0.000 0.628 215 A CB -0.589 18.362 19.000 -0.081 0.000 0.814 215 A HN 0.427 nan 8.150 nan 0.000 0.444 216 A N -1.007 121.780 122.820 -0.054 0.000 1.930 216 A HA 0.162 4.482 4.320 -0.001 0.000 0.215 216 A C 2.031 179.685 177.584 0.117 0.000 1.176 216 A CA 1.287 53.327 52.037 0.006 0.000 0.632 216 A CB -0.456 18.532 19.000 -0.021 0.000 0.819 216 A HN 0.563 nan 8.150 nan 0.000 0.445 217 L N -0.219 121.064 121.223 0.099 0.000 2.201 217 L HA -0.049 4.290 4.340 -0.001 0.000 0.212 217 L C 2.166 178.984 176.870 -0.087 0.000 1.105 217 L CA 1.811 56.647 54.840 -0.007 0.000 0.775 217 L CB -0.323 41.690 42.059 -0.077 0.000 0.913 217 L HN 0.351 nan 8.230 nan 0.000 0.440 218 K N -0.226 120.155 120.400 -0.033 0.000 2.063 218 K HA -0.074 4.246 4.320 -0.001 0.000 0.208 218 K C 0.950 177.545 176.600 -0.008 0.000 1.048 218 K CA 0.760 57.029 56.287 -0.031 0.000 0.928 218 K CB -0.610 31.878 32.500 -0.020 0.000 0.713 218 K HN 0.477 nan 8.250 nan 0.000 0.442 219 G N 1.676 110.488 108.800 0.021 0.000 2.391 219 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.234 219 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.234 219 G C -1.707 173.225 174.900 0.053 0.000 1.284 219 G CA -0.946 44.176 45.100 0.037 0.000 0.873 219 G HN 0.167 nan 8.290 nan 0.000 0.549 220 P HA -0.095 nan 4.420 nan 0.000 0.220 220 P C 1.788 179.136 177.300 0.079 0.000 1.148 220 P CA 0.791 63.923 63.100 0.054 0.000 0.803 220 P CB 0.219 31.943 31.700 0.039 0.000 0.782 221 L N -2.496 118.775 121.223 0.080 0.000 2.395 221 L HA -0.044 4.295 4.340 -0.001 0.000 0.218 221 L C 2.245 179.209 176.870 0.158 0.000 1.130 221 L CA 0.794 55.687 54.840 0.089 0.000 0.826 221 L CB -0.735 41.352 42.059 0.047 0.000 0.941 221 L HN 0.158 nan 8.230 nan 0.000 0.451 222 H N -0.642 118.447 119.070 0.033 0.000 3.980 222 H HA 0.275 4.830 4.556 -0.001 0.000 0.225 222 H C 1.570 176.943 175.328 0.075 0.000 1.531 222 H CA 0.389 56.463 56.048 0.043 0.000 1.357 222 H CB -0.240 29.523 29.762 0.002 0.000 0.873 222 H HN -0.152 nan 8.280 nan 0.000 0.645 223 G N -0.704 107.895 108.800 -0.334 0.000 2.448 223 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.219 223 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.219 223 G C 1.595 176.468 174.900 -0.045 0.000 1.127 223 G CA 0.751 45.655 45.100 -0.327 0.000 0.766 223 G HN 0.642 nan 8.290 nan 0.000 0.552 224 G N 1.010 109.797 108.800 -0.023 0.000 2.499 224 G HA2 0.007 3.966 3.960 -0.001 0.000 0.221 224 G HA3 0.007 3.966 3.960 -0.001 0.000 0.221 224 G C 1.855 176.793 174.900 0.064 0.000 1.109 224 G CA 1.296 46.410 45.100 0.022 0.000 0.749 224 G HN 0.634 nan 8.290 nan 0.000 0.568 225 A N 0.790 123.668 122.820 0.096 0.000 2.121 225 A HA 0.395 4.714 4.320 -0.001 0.000 0.218 225 A C 2.686 180.341 177.584 0.119 0.000 1.154 225 A CA 1.677 53.781 52.037 0.111 0.000 0.679 225 A CB -0.427 18.661 19.000 0.147 0.000 0.795 225 A HN 0.711 nan 8.150 nan 0.000 0.458 226 A N -0.633 122.284 122.820 0.162 0.000 2.019 226 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 226 A C 1.965 179.687 177.584 0.231 0.000 1.164 226 A CA 1.741 53.898 52.037 0.201 0.000 0.644 226 A CB -0.240 18.921 19.000 0.268 0.000 0.805 226 A HN 0.640 nan 8.150 nan 0.000 0.449 227 E N -1.334 118.969 120.200 0.173 0.000 2.290 227 E HA 0.215 4.565 4.350 -0.001 0.000 0.199 227 E C 2.079 178.702 176.600 0.037 0.000 0.912 227 E CA 0.517 57.011 56.400 0.156 0.000 0.924 227 E CB 0.074 29.810 29.700 0.061 0.000 0.901 227 E HN 0.490 nan 8.360 nan 0.000 0.487 228 A N 1.326 124.156 122.820 0.017 0.000 1.969 228 A HA -0.051 4.269 4.320 -0.001 0.000 0.218 228 A C 2.267 179.787 177.584 -0.106 0.000 1.169 228 A CA 1.558 53.584 52.037 -0.018 0.000 0.635 228 A CB -0.443 18.571 19.000 0.023 0.000 0.810 228 A HN 0.326 nan 8.150 nan 0.000 0.445 229 A N -0.042 122.695 122.820 -0.139 0.000 1.858 229 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 229 A C 2.173 179.183 177.584 -0.957 0.000 1.190 229 A CA 1.497 53.314 52.037 -0.366 0.000 0.617 229 A CB -0.618 18.257 19.000 -0.210 0.000 0.827 229 A HN 0.606 nan 8.150 nan 0.000 0.443 230 I N -0.590 119.599 120.570 -0.635 0.000 2.493 230 I HA -0.170 4.000 4.170 -0.001 0.000 0.254 230 I C 2.552 178.408 176.117 -0.435 0.000 1.160 230 I CA 1.112 62.055 61.300 -0.596 0.000 1.445 230 I CB -0.114 37.892 38.000 0.010 0.000 1.086 230 I HN 0.334 nan 8.210 nan 0.000 0.433 231 A N 0.228 122.881 122.820 -0.279 0.000 1.940 231 A HA -0.289 4.030 4.320 -0.001 0.000 0.219 231 A C 2.161 179.597 177.584 -0.246 0.000 1.176 231 A CA 1.856 53.792 52.037 -0.168 0.000 0.631 231 A CB -0.624 18.327 19.000 -0.082 0.000 0.814 231 A HN 0.620 nan 8.150 nan 0.000 0.446 232 Q N -1.302 118.242 119.800 -0.428 0.000 2.124 232 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 232 Q C 1.739 177.387 176.000 -0.587 0.000 0.977 232 Q CA 1.614 57.099 55.803 -0.531 0.000 0.850 232 Q CB -0.347 28.067 28.738 -0.540 0.000 0.901 232 Q HN 0.758 nan 8.270 nan 0.000 0.429 233 F N 0.696 120.442 119.950 -0.340 0.000 2.259 233 F HA -0.101 4.425 4.527 -0.001 0.000 0.298 233 F C 1.925 177.597 175.800 -0.213 0.000 1.088 233 F CA 0.742 58.564 58.000 -0.296 0.000 1.358 233 F CB -0.703 38.165 39.000 -0.220 0.000 1.040 233 F HN 0.058 nan 8.300 nan 0.000 0.505 234 D N 0.345 120.730 120.400 -0.024 0.000 2.149 234 D HA -0.129 4.510 4.640 -0.001 0.000 0.201 234 D C 1.942 178.214 176.300 -0.048 0.000 0.972 234 D CA 1.035 55.029 54.000 -0.010 0.000 0.835 234 D CB -0.066 40.736 40.800 0.004 0.000 0.966 234 D HN 0.323 nan 8.370 nan 0.000 0.476 235 E N -0.411 119.722 120.200 -0.113 0.000 2.106 235 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 235 E C 2.268 178.799 176.600 -0.114 0.000 0.984 235 E CA 0.515 56.862 56.400 -0.088 0.000 0.806 235 E CB 0.099 29.764 29.700 -0.059 0.000 0.750 235 E HN 0.399 nan 8.360 nan 0.000 0.458 236 I N 0.413 120.843 120.570 -0.234 0.000 2.233 236 I HA -0.263 3.907 4.170 -0.001 0.000 0.243 236 I C 1.411 177.499 176.117 -0.048 0.000 1.093 236 I CA 0.760 61.953 61.300 -0.177 0.000 1.380 236 I CB 0.021 37.867 38.000 -0.256 0.000 1.067 236 I HN -0.004 nan 8.210 nan 0.000 0.413 237 K N -0.542 119.838 120.400 -0.033 0.000 5.191 237 K HA -0.288 4.031 4.320 -0.001 0.000 0.418 237 K C 0.247 176.852 176.600 0.009 0.000 0.479 237 K CA 2.065 58.352 56.287 0.001 0.000 1.786 237 K CB -1.426 31.082 32.500 0.013 0.000 1.038 237 K HN 0.388 nan 8.250 nan 0.000 0.609 238 D N 0.272 120.679 120.400 0.011 0.000 2.481 238 D HA 0.324 4.963 4.640 -0.001 0.000 0.246 238 D C -1.970 174.344 176.300 0.022 0.000 1.109 238 D CA -2.339 51.673 54.000 0.021 0.000 0.845 238 D CB 1.681 42.499 40.800 0.031 0.000 1.160 238 D HN -0.200 nan 8.370 nan 0.000 0.534 239 P HA -0.167 nan 4.420 nan 0.000 0.217 239 P C 0.923 178.255 177.300 0.054 0.000 1.148 239 P CA 1.352 64.467 63.100 0.026 0.000 0.834 239 P CB 0.250 31.961 31.700 0.018 0.000 0.783 240 A N -1.770 121.081 122.820 0.052 0.000 2.015 240 A HA -0.108 4.212 4.320 -0.001 0.000 0.219 240 A C 1.835 179.459 177.584 0.067 0.000 1.163 240 A CA 1.490 53.564 52.037 0.061 0.000 0.646 240 A CB -1.036 17.994 19.000 0.050 0.000 0.806 240 A HN 0.095 nan 8.150 nan 0.000 0.448 241 M N -0.548 119.090 119.600 0.064 0.000 2.493 241 M HA 0.191 4.671 4.480 -0.001 0.000 0.244 241 M C 1.342 177.703 176.300 0.101 0.000 1.182 241 M CA 0.021 55.367 55.300 0.077 0.000 0.981 241 M CB 0.101 32.747 32.600 0.077 0.000 1.551 241 M HN 0.130 nan 8.290 nan 0.000 0.476 242 V N -0.208 119.758 119.914 0.087 0.000 2.261 242 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 242 V C 2.287 178.391 176.094 0.016 0.000 1.047 242 V CA 2.077 64.436 62.300 0.097 0.000 1.015 242 V CB -0.450 31.451 31.823 0.130 0.000 0.642 242 V HN 0.551 nan 8.190 nan 0.000 0.446 243 E N 0.062 120.182 120.200 -0.133 0.000 2.085 243 E HA -0.300 4.050 4.350 -0.001 0.000 0.194 243 E C 2.340 178.856 176.600 -0.140 0.000 0.994 243 E CA 1.704 57.851 56.400 -0.422 0.000 0.801 243 E CB -0.099 29.476 29.700 -0.209 0.000 0.743 243 E HN 0.517 nan 8.360 nan 0.000 0.453 244 K N -0.343 120.054 120.400 -0.005 0.000 2.057 244 K HA -0.190 4.129 4.320 -0.001 0.000 0.206 244 K C 1.929 178.564 176.600 0.059 0.000 1.050 244 K CA 1.464 57.765 56.287 0.023 0.000 0.935 244 K CB -0.349 32.180 32.500 0.048 0.000 0.715 244 K HN 0.247 nan 8.250 nan 0.000 0.439 245 W N 0.476 121.757 121.300 -0.031 0.000 2.358 245 W HA -0.229 4.430 4.660 -0.001 0.000 0.303 245 W C 1.740 178.261 176.519 0.004 0.000 1.208 245 W CA 1.432 58.775 57.345 -0.003 0.000 1.274 245 W CB -0.332 29.148 29.460 0.033 0.000 1.138 245 W HN 0.112 nan 8.180 nan 0.000 0.515 246 F N 1.526 121.523 119.950 0.078 0.000 2.259 246 F HA -0.147 4.380 4.527 -0.001 0.000 0.298 246 F C 1.942 177.606 175.800 -0.227 0.000 1.088 246 F CA 1.824 59.768 58.000 -0.093 0.000 1.358 246 F CB -0.623 38.284 39.000 -0.154 0.000 1.040 246 F HN -0.203 nan 8.300 nan 0.000 0.505 247 N N 0.405 118.965 118.700 -0.233 0.000 2.250 247 N HA -0.116 4.624 4.740 -0.001 0.000 0.181 247 N C 1.382 176.717 175.510 -0.292 0.000 1.017 247 N CA 1.410 54.297 53.050 -0.272 0.000 0.866 247 N CB -0.416 37.989 38.487 -0.136 0.000 0.985 247 N HN 0.292 nan 8.380 nan 0.000 0.429 248 D N 0.176 120.410 120.400 -0.277 0.000 2.137 248 D HA 0.030 4.669 4.640 -0.001 0.000 0.202 248 D C 1.356 177.441 176.300 -0.357 0.000 0.970 248 D CA 0.750 54.592 54.000 -0.264 0.000 0.837 248 D CB -0.115 40.565 40.800 -0.200 0.000 0.981 248 D HN 0.296 nan 8.370 nan 0.000 0.475 249 N N 0.057 118.419 118.700 -0.564 0.000 2.387 249 N HA 0.006 4.745 4.740 -0.001 0.000 0.176 249 N C 1.586 176.790 175.510 -0.509 0.000 1.022 249 N CA 0.385 53.058 53.050 -0.628 0.000 0.883 249 N CB 0.882 38.700 38.487 -1.115 0.000 1.019 249 N HN 0.106 nan 8.380 nan 0.000 0.435 250 I N 1.201 121.427 120.570 -0.573 0.000 2.681 250 I HA 0.011 4.180 4.170 -0.001 0.000 0.247 250 I C 2.121 178.029 176.117 -0.347 0.000 1.091 250 I CA 0.578 61.616 61.300 -0.436 0.000 1.442 250 I CB -0.860 36.820 38.000 -0.533 0.000 1.219 250 I HN -0.053 nan 8.210 nan 0.000 0.451 251 I N 1.411 121.696 120.570 -0.475 0.000 2.500 251 I HA -0.129 4.041 4.170 -0.001 0.000 0.252 251 I C 1.874 177.865 176.117 -0.211 0.000 1.142 251 I CA 1.139 62.245 61.300 -0.323 0.000 1.451 251 I CB -1.270 36.508 38.000 -0.370 0.000 1.093 251 I HN 0.270 nan 8.210 nan 0.000 0.430 252 N N 1.015 119.579 118.700 -0.226 0.000 2.420 252 N HA 0.026 4.765 4.740 -0.001 0.000 0.185 252 N C 1.974 177.395 175.510 -0.149 0.000 1.033 252 N CA 1.344 54.297 53.050 -0.163 0.000 0.879 252 N CB -0.755 37.639 38.487 -0.155 0.000 1.071 252 N HN 0.262 nan 8.380 nan 0.000 0.437 253 G N 0.493 109.181 108.800 -0.187 0.000 2.534 253 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.217 253 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.217 253 G C 0.435 175.255 174.900 -0.133 0.000 1.128 253 G CA 0.564 45.568 45.100 -0.161 0.000 0.784 253 G HN 0.323 nan 8.290 nan 0.000 0.542 254 K N -1.613 118.705 120.400 -0.136 0.000 3.529 254 K HA -0.182 4.137 4.320 -0.001 0.000 0.313 254 K C 0.441 176.986 176.600 -0.092 0.000 1.316 254 K CA 0.997 57.227 56.287 -0.094 0.000 0.988 254 K CB -0.962 31.499 32.500 -0.066 0.000 1.252 254 K HN 0.388 nan 8.250 nan 0.000 0.438 255 K N 1.664 121.992 120.400 -0.120 0.000 2.414 255 K HA 0.082 4.401 4.320 -0.001 0.000 0.272 255 K C 0.225 176.773 176.600 -0.086 0.000 0.993 255 K CA 0.172 56.401 56.287 -0.098 0.000 0.964 255 K CB 0.397 32.827 32.500 -0.117 0.000 0.925 255 K HN 0.105 nan 8.250 nan 0.000 0.487 256 R N 1.662 122.130 120.500 -0.052 0.000 2.490 256 R HA 0.104 4.443 4.340 -0.001 0.000 0.280 256 R C -0.284 176.026 176.300 0.017 0.000 1.077 256 R CA -0.820 55.246 56.100 -0.055 0.000 1.065 256 R CB 0.364 30.639 30.300 -0.041 0.000 1.003 256 R HN 0.309 nan 8.270 nan 0.000 0.470 257 L N 4.533 125.768 121.223 0.020 0.000 2.385 257 L HA 0.124 4.463 4.340 -0.001 0.000 0.281 257 L C -0.365 176.644 176.870 0.232 0.000 1.106 257 L CA 0.442 55.381 54.840 0.164 0.000 0.856 257 L CB 0.496 42.628 42.059 0.123 0.000 1.186 257 L HN 0.466 nan 8.230 nan 0.000 0.453 258 M N 4.806 124.560 119.600 0.256 0.000 2.217 258 M HA 0.303 4.782 4.480 -0.001 0.000 0.354 258 M C 1.355 177.885 176.300 0.383 0.000 1.225 258 M CA 0.400 55.841 55.300 0.234 0.000 1.137 258 M CB 0.010 32.685 32.600 0.125 0.000 1.576 258 M HN 0.820 nan 8.290 nan 0.000 0.461 259 G N 2.492 111.510 108.800 0.363 0.000 2.157 259 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.248 259 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.248 259 G C -0.322 174.809 174.900 0.386 0.000 0.979 259 G CA -0.402 44.977 45.100 0.465 0.000 0.650 259 G HN 0.568 nan 8.290 nan 0.000 0.529 260 F N 0.554 120.587 119.950 0.139 0.000 2.520 260 F HA 0.602 5.128 4.527 -0.001 0.000 0.322 260 F C 0.825 176.660 175.800 0.060 0.000 1.103 260 F CA 0.363 58.390 58.000 0.045 0.000 0.926 260 F CB 2.277 41.288 39.000 0.019 0.000 1.154 260 F HN 0.933 nan 8.300 nan 0.000 0.453 261 G N 2.484 111.386 108.800 0.170 0.000 2.663 261 G HA2 0.125 4.085 3.960 -0.001 0.000 0.686 261 G HA3 0.125 4.085 3.960 -0.001 0.000 0.686 261 G C -1.945 173.122 174.900 0.277 0.000 1.288 261 G CA -0.901 44.318 45.100 0.198 0.000 0.836 261 G HN 0.997 nan 8.290 nan 0.000 0.584 262 H N -0.430 118.734 119.070 0.156 0.000 3.060 262 H HA 0.418 4.973 4.556 -0.001 0.000 0.330 262 H C 1.150 176.560 175.328 0.136 0.000 1.305 262 H CA -0.150 56.005 56.048 0.180 0.000 1.209 262 H CB 1.786 31.713 29.762 0.275 0.000 1.913 262 H HN 0.641 nan 8.280 nan 0.000 0.534 263 R N 1.695 122.183 120.500 -0.019 0.000 2.090 263 R HA 0.003 4.343 4.340 -0.001 0.000 0.228 263 R C 0.900 177.314 176.300 0.190 0.000 1.110 263 R CA 2.277 58.416 56.100 0.065 0.000 0.973 263 R CB -0.446 29.835 30.300 -0.032 0.000 0.869 263 R HN 0.329 nan 8.270 nan 0.000 0.440 264 V N -1.034 119.120 119.914 0.401 0.000 2.627 264 V HA 0.125 4.245 4.120 -0.001 0.000 0.239 264 V C 0.236 176.378 176.094 0.080 0.000 1.077 264 V CA 0.159 62.546 62.300 0.145 0.000 1.103 264 V CB -0.516 31.276 31.823 -0.052 0.000 0.802 264 V HN 0.027 nan 8.190 nan 0.000 0.482 265 Y N 2.204 122.590 120.300 0.143 0.000 2.632 265 Y HA 0.187 4.736 4.550 -0.001 0.000 0.329 265 Y C 1.210 177.175 175.900 0.108 0.000 1.174 265 Y CA -0.131 57.975 58.100 0.010 0.000 1.469 265 Y CB 0.256 38.613 38.460 -0.173 0.000 1.242 265 Y HN 0.038 nan 8.280 nan 0.000 0.540 266 K N 1.686 122.234 120.400 0.247 0.000 2.455 266 K HA 0.204 4.524 4.320 -0.001 0.000 0.206 266 K C 0.290 176.978 176.600 0.146 0.000 1.027 266 K CA 0.043 56.468 56.287 0.231 0.000 1.113 266 K CB 0.873 33.483 32.500 0.183 0.000 0.850 266 K HN 0.704 nan 8.250 nan 0.000 0.503 267 T N -1.641 112.893 114.554 -0.034 0.000 2.647 267 T HA 0.297 4.647 4.350 -0.001 0.000 0.295 267 T C -1.396 173.027 174.700 -0.462 0.000 1.126 267 T CA -0.583 61.174 62.100 -0.573 0.000 1.040 267 T CB 0.464 69.115 68.868 -0.362 0.000 1.472 267 T HN 0.064 nan 8.240 nan 0.000 0.500 268 Y N 2.452 122.372 120.300 -0.633 0.000 2.721 268 Y HA 0.157 4.707 4.550 -0.001 0.000 0.329 268 Y C 0.866 176.526 175.900 -0.399 0.000 1.211 268 Y CA 0.272 58.167 58.100 -0.341 0.000 1.512 268 Y CB 0.387 38.699 38.460 -0.246 0.000 1.249 268 Y HN 0.478 nan 8.280 nan 0.000 0.549 269 D N 8.836 128.989 120.400 -0.412 0.000 2.401 269 D HA -0.006 4.633 4.640 -0.001 0.000 0.254 269 D C -1.559 174.583 176.300 -0.264 0.000 1.192 269 D CA -1.662 51.972 54.000 -0.610 0.000 0.885 269 D CB 1.444 41.990 40.800 -0.423 0.000 1.147 269 D HN 0.360 nan 8.370 nan 0.000 0.478 270 P HA -0.170 nan 4.420 nan 0.000 0.215 270 P C 1.148 178.379 177.300 -0.115 0.000 1.153 270 P CA 1.159 64.157 63.100 -0.169 0.000 0.853 270 P CB 0.345 31.946 31.700 -0.165 0.000 0.788 271 R N 0.039 120.465 120.500 -0.123 0.000 2.081 271 R HA -0.042 4.298 4.340 -0.001 0.000 0.235 271 R C 2.604 178.936 176.300 0.053 0.000 1.131 271 R CA 1.488 57.522 56.100 -0.109 0.000 0.960 271 R CB -1.184 29.070 30.300 -0.077 0.000 0.856 271 R HN 0.143 nan 8.270 nan 0.000 0.436 272 A N 1.662 124.566 122.820 0.141 0.000 1.883 272 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 272 A C 2.077 179.856 177.584 0.325 0.000 1.186 272 A CA 1.540 53.765 52.037 0.314 0.000 0.624 272 A CB -0.460 18.634 19.000 0.156 0.000 0.822 272 A HN 0.214 nan 8.150 nan 0.000 0.444 273 K N -0.442 120.125 120.400 0.277 0.000 2.032 273 K HA -0.156 4.164 4.320 -0.001 0.000 0.209 273 K C 1.873 178.430 176.600 -0.071 0.000 1.048 273 K CA 1.865 58.191 56.287 0.065 0.000 0.927 273 K CB -0.335 32.117 32.500 -0.079 0.000 0.712 273 K HN 0.573 nan 8.250 nan 0.000 0.441 274 I N -0.172 120.335 120.570 -0.105 0.000 2.233 274 I HA -0.237 3.932 4.170 -0.001 0.000 0.243 274 I C 2.082 178.087 176.117 -0.186 0.000 1.093 274 I CA 1.123 62.306 61.300 -0.195 0.000 1.380 274 I CB -0.312 37.512 38.000 -0.292 0.000 1.067 274 I HN 0.089 nan 8.210 nan 0.000 0.413 275 F N 1.320 121.206 119.950 -0.107 0.000 2.161 275 F HA -0.285 4.242 4.527 -0.001 0.000 0.300 275 F C 2.664 178.393 175.800 -0.118 0.000 1.089 275 F CA 1.523 59.470 58.000 -0.089 0.000 1.282 275 F CB -0.221 38.767 39.000 -0.020 0.000 1.010 275 F HN -0.028 nan 8.300 nan 0.000 0.485 276 K N 0.439 120.780 120.400 -0.098 0.000 2.026 276 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 276 K C 2.364 178.816 176.600 -0.246 0.000 1.048 276 K CA 1.497 57.447 56.287 -0.562 0.000 0.929 276 K CB -0.701 31.250 32.500 -0.915 0.000 0.713 276 K HN 0.282 nan 8.250 nan 0.000 0.439 277 G N 1.213 109.906 108.800 -0.179 0.000 2.422 277 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.218 277 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.218 277 G C 1.480 176.295 174.900 -0.142 0.000 1.146 277 G CA 1.046 46.057 45.100 -0.147 0.000 0.769 277 G HN 0.302 nan 8.290 nan 0.000 0.547 278 I N 1.179 121.684 120.570 -0.108 0.000 2.353 278 I HA -0.046 4.123 4.170 -0.001 0.000 0.248 278 I C 3.243 179.304 176.117 -0.094 0.000 1.119 278 I CA 0.758 62.008 61.300 -0.082 0.000 1.417 278 I CB -0.205 37.769 38.000 -0.044 0.000 1.078 278 I HN 0.213 nan 8.210 nan 0.000 0.421 279 A N 0.482 123.257 122.820 -0.076 0.000 1.940 279 A HA -0.269 4.051 4.320 -0.001 0.000 0.219 279 A C 2.356 179.672 177.584 -0.448 0.000 1.176 279 A CA 1.953 53.930 52.037 -0.100 0.000 0.631 279 A CB -0.616 18.474 19.000 0.150 0.000 0.814 279 A HN 0.509 nan 8.150 nan 0.000 0.446 280 E N -0.307 119.497 120.200 -0.660 0.000 2.028 280 E HA -0.257 4.093 4.350 -0.001 0.000 0.191 280 E C 2.049 178.427 176.600 -0.370 0.000 0.988 280 E CA 1.628 57.521 56.400 -0.846 0.000 0.799 280 E CB -0.126 29.272 29.700 -0.503 0.000 0.755 280 E HN 0.470 nan 8.360 nan 0.000 0.447 281 K N 0.348 120.613 120.400 -0.225 0.000 2.097 281 K HA -0.070 4.250 4.320 -0.001 0.000 0.206 281 K C 2.126 178.666 176.600 -0.101 0.000 1.049 281 K CA 1.016 57.225 56.287 -0.131 0.000 0.933 281 K CB -0.071 32.370 32.500 -0.098 0.000 0.717 281 K HN 0.166 nan 8.250 nan 0.000 0.442 282 L N -0.135 121.028 121.223 -0.100 0.000 2.249 282 L HA -0.029 4.311 4.340 -0.001 0.000 0.207 282 L C 2.277 179.123 176.870 -0.039 0.000 1.090 282 L CA 1.020 55.828 54.840 -0.054 0.000 0.802 282 L CB -0.315 41.728 42.059 -0.027 0.000 0.947 282 L HN 0.275 nan 8.230 nan 0.000 0.453 283 S N -0.786 114.877 115.700 -0.061 0.000 2.406 283 S HA -0.128 4.341 4.470 -0.001 0.000 0.224 283 S C 2.163 176.813 174.600 0.084 0.000 1.030 283 S CA 0.752 58.960 58.200 0.013 0.000 0.958 283 S CB -0.436 62.764 63.200 -0.000 0.000 0.811 283 S HN 0.456 nan 8.310 nan 0.000 0.489 284 S N 2.330 118.064 115.700 0.057 0.000 2.420 284 S HA -0.070 4.399 4.470 -0.001 0.000 0.237 284 S C 1.695 176.228 174.600 -0.110 0.000 1.023 284 S CA 0.816 59.004 58.200 -0.019 0.000 0.991 284 S CB -0.441 62.723 63.200 -0.059 0.000 0.792 284 S HN 0.395 nan 8.310 nan 0.000 0.488 285 K N 1.842 122.210 120.400 -0.054 0.000 2.243 285 K HA 0.116 4.435 4.320 -0.001 0.000 0.201 285 K C 0.423 177.003 176.600 -0.034 0.000 1.051 285 K CA 0.724 56.980 56.287 -0.053 0.000 0.970 285 K CB -0.086 32.389 32.500 -0.042 0.000 0.755 285 K HN 0.686 nan 8.250 nan 0.000 0.465 286 K N 1.883 122.280 120.400 -0.004 0.000 2.389 286 K HA 0.258 4.577 4.320 -0.001 0.000 0.261 286 K C -2.327 174.304 176.600 0.053 0.000 1.014 286 K CA -1.858 54.437 56.287 0.015 0.000 0.920 286 K CB 1.804 34.313 32.500 0.016 0.000 1.149 286 K HN -0.274 nan 8.250 nan 0.000 0.444 287 P HA -0.305 nan 4.420 nan 0.000 0.216 287 P C 1.081 178.451 177.300 0.115 0.000 1.154 287 P CA 1.619 64.763 63.100 0.073 0.000 0.865 287 P CB 0.233 31.956 31.700 0.039 0.000 0.789 288 E N 0.175 120.426 120.200 0.085 0.000 2.208 288 E HA -0.069 4.280 4.350 -0.001 0.000 0.193 288 E C 1.881 178.540 176.600 0.099 0.000 0.988 288 E CA 1.110 57.560 56.400 0.084 0.000 0.828 288 E CB -1.260 28.480 29.700 0.066 0.000 0.763 288 E HN 0.144 nan 8.360 nan 0.000 0.478 289 V N 1.039 121.018 119.914 0.109 0.000 2.535 289 V HA -0.151 3.969 4.120 -0.001 0.000 0.246 289 V C 2.461 178.637 176.094 0.137 0.000 1.045 289 V CA 1.609 63.978 62.300 0.116 0.000 1.058 289 V CB -0.911 30.974 31.823 0.102 0.000 0.689 289 V HN 0.344 nan 8.190 nan 0.000 0.461 290 H N 2.438 121.546 119.070 0.064 0.000 2.352 290 H HA -0.227 4.329 4.556 -0.001 0.000 0.299 290 H C 2.195 177.600 175.328 0.129 0.000 1.097 290 H CA 2.380 58.478 56.048 0.085 0.000 1.311 290 H CB -0.036 29.755 29.762 0.049 0.000 1.377 290 H HN 0.563 nan 8.280 nan 0.000 0.504 291 K N -0.307 120.114 120.400 0.034 0.000 2.366 291 K HA 0.008 4.327 4.320 -0.001 0.000 0.198 291 K C 1.840 178.412 176.600 -0.048 0.000 1.044 291 K CA 1.128 57.394 56.287 -0.035 0.000 0.973 291 K CB 0.014 32.546 32.500 0.053 0.000 0.767 291 K HN 0.162 nan 8.250 nan 0.000 0.475 292 V N 0.954 120.869 119.914 0.003 0.000 2.358 292 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 292 V C 2.177 178.200 176.094 -0.118 0.000 1.047 292 V CA 1.560 63.859 62.300 -0.003 0.000 1.035 292 V CB -0.706 31.172 31.823 0.092 0.000 0.658 292 V HN 0.366 nan 8.190 nan 0.000 0.452 293 Y N 1.180 121.371 120.300 -0.182 0.000 2.224 293 Y HA -0.182 4.368 4.550 -0.001 0.000 0.289 293 Y C 2.585 178.352 175.900 -0.223 0.000 1.146 293 Y CA 1.761 59.749 58.100 -0.188 0.000 1.182 293 Y CB -0.053 38.337 38.460 -0.117 0.000 0.983 293 Y HN 0.224 nan 8.280 nan 0.000 0.524 294 E N 0.403 120.439 120.200 -0.274 0.000 2.110 294 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 294 E C 2.305 178.757 176.600 -0.247 0.000 0.988 294 E CA 1.557 57.786 56.400 -0.284 0.000 0.804 294 E CB -0.331 29.243 29.700 -0.210 0.000 0.745 294 E HN 0.614 nan 8.360 nan 0.000 0.458 295 I N 0.940 121.368 120.570 -0.237 0.000 2.252 295 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 295 I C 2.487 178.388 176.117 -0.360 0.000 1.102 295 I CA 0.989 62.161 61.300 -0.213 0.000 1.385 295 I CB -0.289 37.623 38.000 -0.146 0.000 1.064 295 I HN -0.010 nan 8.210 nan 0.000 0.414 296 A N 0.889 123.274 122.820 -0.724 0.000 1.877 296 A HA -0.232 4.088 4.320 -0.001 0.000 0.216 296 A C 2.449 179.859 177.584 -0.291 0.000 1.186 296 A CA 2.506 53.914 52.037 -1.049 0.000 0.620 296 A CB -1.251 16.856 19.000 -1.489 0.000 0.822 296 A HN 0.514 nan 8.150 nan 0.000 0.443 297 T N -2.232 112.146 114.554 -0.293 0.000 2.951 297 T HA -0.064 4.286 4.350 -0.001 0.000 0.268 297 T C 1.800 176.470 174.700 -0.050 0.000 1.073 297 T CA 1.545 63.576 62.100 -0.115 0.000 1.134 297 T CB -0.147 68.539 68.868 -0.303 0.000 0.884 297 T HN 0.509 nan 8.240 nan 0.000 0.479 298 K N 0.236 120.593 120.400 -0.071 0.000 2.116 298 K HA 0.135 4.455 4.320 -0.001 0.000 0.203 298 K C 2.123 178.791 176.600 0.114 0.000 1.052 298 K CA 0.584 56.873 56.287 0.003 0.000 0.952 298 K CB -0.260 32.256 32.500 0.027 0.000 0.729 298 K HN 0.255 nan 8.250 nan 0.000 0.446 299 L N 1.806 123.104 121.223 0.125 0.000 2.217 299 L HA -0.064 4.276 4.340 -0.001 0.000 0.211 299 L C 2.009 178.948 176.870 0.115 0.000 1.107 299 L CA 1.651 56.604 54.840 0.189 0.000 0.783 299 L CB -0.364 41.847 42.059 0.253 0.000 0.919 299 L HN 0.262 nan 8.230 nan 0.000 0.442 300 E N -0.728 119.571 120.200 0.164 0.000 2.077 300 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 300 E C 1.617 178.276 176.600 0.099 0.000 0.989 300 E CA 1.522 58.039 56.400 0.195 0.000 0.800 300 E CB -0.023 29.828 29.700 0.251 0.000 0.746 300 E HN 0.552 nan 8.360 nan 0.000 0.452 301 D N -0.395 119.989 120.400 -0.026 0.000 2.117 301 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 301 D C 1.828 177.956 176.300 -0.288 0.000 0.987 301 D CA 0.969 54.874 54.000 -0.158 0.000 0.829 301 D CB -0.284 40.355 40.800 -0.270 0.000 0.961 301 D HN 0.242 nan 8.370 nan 0.000 0.460 302 F N 1.276 121.030 119.950 -0.326 0.000 2.171 302 F HA -0.087 4.440 4.527 -0.001 0.000 0.300 302 F C 2.617 177.967 175.800 -0.750 0.000 1.090 302 F CA 1.095 58.705 58.000 -0.649 0.000 1.293 302 F CB -0.507 37.815 39.000 -1.131 0.000 1.013 302 F HN -0.007 nan 8.300 nan 0.000 0.486 303 G N 0.455 108.995 108.800 -0.432 0.000 2.421 303 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.216 303 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.216 303 G C 1.675 176.581 174.900 0.010 0.000 1.171 303 G CA 1.086 45.963 45.100 -0.371 0.000 0.775 303 G HN 0.339 nan 8.290 nan 0.000 0.543 304 I N 0.346 120.983 120.570 0.112 0.000 2.252 304 I HA -0.112 4.057 4.170 -0.001 0.000 0.245 304 I C 2.753 178.849 176.117 -0.034 0.000 1.102 304 I CA 1.063 62.408 61.300 0.075 0.000 1.385 304 I CB -0.183 37.891 38.000 0.123 0.000 1.064 304 I HN 0.093 nan 8.210 nan 0.000 0.414 305 K N 0.926 121.288 120.400 -0.064 0.000 2.152 305 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 305 K C 2.146 178.693 176.600 -0.090 0.000 1.048 305 K CA 1.614 57.858 56.287 -0.071 0.000 0.933 305 K CB -0.182 32.262 32.500 -0.093 0.000 0.721 305 K HN 0.362 nan 8.250 nan 0.000 0.447 306 A N -0.183 122.538 122.820 -0.166 0.000 1.911 306 A HA 0.079 4.399 4.320 -0.001 0.000 0.212 306 A C 1.570 178.889 177.584 -0.442 0.000 1.189 306 A CA 0.670 52.486 52.037 -0.368 0.000 0.639 306 A CB -0.077 18.596 19.000 -0.546 0.000 0.839 306 A HN 0.217 nan 8.150 nan 0.000 0.449 307 F N -1.165 118.806 119.950 0.036 0.000 2.724 307 F HA 0.226 4.752 4.527 -0.001 0.000 0.306 307 F C 2.358 178.090 175.800 -0.114 0.000 1.100 307 F CA 0.161 58.166 58.000 0.010 0.000 1.255 307 F CB 0.211 39.254 39.000 0.072 0.000 1.072 307 F HN 0.281 nan 8.300 nan 0.000 0.589 308 G N 0.460 109.183 108.800 -0.128 0.000 2.450 308 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.220 308 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.220 308 G C 1.688 176.528 174.900 -0.100 0.000 1.130 308 G CA 1.315 46.094 45.100 -0.535 0.000 0.760 308 G HN 0.412 nan 8.290 nan 0.000 0.557 309 S N -0.324 115.391 115.700 0.024 0.000 2.489 309 S HA 0.118 4.588 4.470 -0.001 0.000 0.228 309 S C 1.719 176.392 174.600 0.122 0.000 0.995 309 S CA 0.838 59.093 58.200 0.092 0.000 0.934 309 S CB 0.105 63.344 63.200 0.066 0.000 0.771 309 S HN 0.330 nan 8.310 nan 0.000 0.522 310 K N 0.776 121.258 120.400 0.136 0.000 2.372 310 K HA 0.372 4.692 4.320 -0.001 0.000 0.200 310 K C 0.954 177.662 176.600 0.180 0.000 1.022 310 K CA 0.376 56.759 56.287 0.160 0.000 1.125 310 K CB 0.241 32.859 32.500 0.197 0.000 0.855 310 K HN 0.440 nan 8.250 nan 0.000 0.524 311 G N 1.495 110.431 108.800 0.225 0.000 2.147 311 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 311 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 311 G C -0.098 175.014 174.900 0.352 0.000 1.005 311 G CA -0.154 45.147 45.100 0.334 0.000 0.713 311 G HN 0.270 nan 8.290 nan 0.000 0.515 312 I N 0.507 121.204 120.570 0.212 0.000 2.390 312 I HA 0.540 4.709 4.170 -0.001 0.000 0.283 312 I C -0.159 176.011 176.117 0.089 0.000 1.016 312 I CA -1.014 60.409 61.300 0.204 0.000 1.151 312 I CB 0.756 38.850 38.000 0.158 0.000 1.293 312 I HN 0.057 nan 8.210 nan 0.000 0.458 313 Y N 5.843 126.162 120.300 0.032 0.000 2.659 313 Y HA 0.524 5.073 4.550 -0.001 0.000 0.333 313 Y C -2.337 173.022 175.900 -0.903 0.000 1.064 313 Y CA -2.877 55.049 58.100 -0.289 0.000 1.141 313 Y CB 0.936 39.262 38.460 -0.224 0.000 1.316 313 Y HN 0.323 nan 8.280 nan 0.000 0.509 314 P HA -0.003 nan 4.420 nan 0.000 0.262 314 P C -1.089 175.810 177.300 -0.668 0.000 1.182 314 P CA 0.207 62.474 63.100 -1.390 0.000 0.761 314 P CB 0.245 31.219 31.700 -1.210 0.000 0.795 315 N N 0.239 118.755 118.700 -0.306 0.000 2.530 315 N HA 0.212 4.952 4.740 -0.001 0.000 0.283 315 N C 1.068 176.611 175.510 0.055 0.000 1.238 315 N CA -0.624 52.405 53.050 -0.036 0.000 0.971 315 N CB -0.560 38.042 38.487 0.191 0.000 1.195 315 N HN 0.169 nan 8.380 nan 0.000 0.583 316 T N -1.592 113.026 114.554 0.107 0.000 2.849 316 T HA -0.123 4.227 4.350 -0.001 0.000 0.270 316 T C 0.397 175.124 174.700 0.046 0.000 1.066 316 T CA 1.526 63.691 62.100 0.108 0.000 1.130 316 T CB -0.681 68.216 68.868 0.050 0.000 0.864 316 T HN 0.463 nan 8.240 nan 0.000 0.481 317 D N -0.702 119.781 120.400 0.138 0.000 2.317 317 D HA 0.030 4.670 4.640 -0.001 0.000 0.211 317 D C 1.367 177.714 176.300 0.078 0.000 0.966 317 D CA 0.381 54.456 54.000 0.126 0.000 0.876 317 D CB -0.318 40.604 40.800 0.203 0.000 0.927 317 D HN 0.540 nan 8.370 nan 0.000 0.519 318 Y N -0.314 119.975 120.300 -0.020 0.000 2.181 318 Y HA -0.236 4.314 4.550 -0.001 0.000 0.288 318 Y C 1.449 177.234 175.900 -0.193 0.000 1.146 318 Y CA 1.611 59.654 58.100 -0.095 0.000 1.164 318 Y CB -0.011 38.317 38.460 -0.220 0.000 0.982 318 Y HN -0.124 nan 8.280 nan 0.000 0.515 319 F N -1.708 118.321 119.950 0.132 0.000 2.717 319 F HA 0.044 4.571 4.527 -0.001 0.000 0.297 319 F C 2.514 178.196 175.800 -0.197 0.000 1.113 319 F CA 0.562 58.596 58.000 0.058 0.000 1.319 319 F CB -0.545 38.578 39.000 0.206 0.000 1.097 319 F HN 0.002 nan 8.300 nan 0.000 0.595 320 S N 0.033 115.483 115.700 -0.417 0.000 2.370 320 S HA -0.141 4.329 4.470 -0.001 0.000 0.226 320 S C 2.441 176.692 174.600 -0.582 0.000 1.033 320 S CA 1.381 59.008 58.200 -0.955 0.000 1.011 320 S CB -1.371 61.041 63.200 -1.312 0.000 0.852 320 S HN 0.340 nan 8.310 nan 0.000 0.457 321 G N 2.157 110.766 108.800 -0.318 0.000 2.476 321 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.218 321 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.218 321 G C 1.428 176.091 174.900 -0.395 0.000 1.164 321 G CA 1.145 45.984 45.100 -0.435 0.000 0.768 321 G HN 0.595 nan 8.290 nan 0.000 0.560 322 I N 0.397 120.907 120.570 -0.100 0.000 2.286 322 I HA -0.172 3.998 4.170 -0.001 0.000 0.248 322 I C 2.760 178.866 176.117 -0.018 0.000 1.115 322 I CA 0.505 61.819 61.300 0.024 0.000 1.392 322 I CB -0.289 37.809 38.000 0.163 0.000 1.065 322 I HN 0.041 nan 8.210 nan 0.000 0.418 323 V N 0.094 119.950 119.914 -0.096 0.000 2.343 323 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 323 V C 2.283 178.353 176.094 -0.040 0.000 1.051 323 V CA 1.886 64.134 62.300 -0.087 0.000 1.036 323 V CB -0.831 30.932 31.823 -0.099 0.000 0.654 323 V HN 0.292 nan 8.190 nan 0.000 0.451 324 Y N -0.809 119.459 120.300 -0.054 0.000 2.242 324 Y HA -0.165 4.385 4.550 -0.001 0.000 0.291 324 Y C 2.458 178.489 175.900 0.218 0.000 1.137 324 Y CA 1.469 59.610 58.100 0.069 0.000 1.181 324 Y CB -0.663 37.691 38.460 -0.177 0.000 0.989 324 Y HN 0.172 nan 8.280 nan 0.000 0.527 325 M N -0.806 118.908 119.600 0.190 0.000 2.159 325 M HA -0.228 4.252 4.480 -0.001 0.000 0.263 325 M C 2.024 178.445 176.300 0.202 0.000 1.063 325 M CA 1.937 57.409 55.300 0.287 0.000 1.110 325 M CB -0.110 32.630 32.600 0.233 0.000 1.374 325 M HN 0.109 nan 8.290 nan 0.000 0.411 326 S N 0.742 116.525 115.700 0.137 0.000 2.402 326 S HA -0.037 4.432 4.470 -0.001 0.000 0.229 326 S C 1.669 176.312 174.600 0.071 0.000 1.021 326 S CA 1.196 59.447 58.200 0.084 0.000 0.974 326 S CB -0.461 62.770 63.200 0.052 0.000 0.800 326 S HN 0.534 nan 8.310 nan 0.000 0.484 327 I N 0.683 121.342 120.570 0.148 0.000 2.493 327 I HA -0.030 4.139 4.170 -0.001 0.000 0.254 327 I C 1.790 177.870 176.117 -0.063 0.000 1.160 327 I CA 0.985 62.365 61.300 0.134 0.000 1.445 327 I CB -0.222 38.002 38.000 0.373 0.000 1.086 327 I HN 0.506 nan 8.210 nan 0.000 0.433 328 G N 0.049 108.856 108.800 0.012 0.000 2.173 328 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.142 328 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.142 328 G C -0.053 174.858 174.900 0.018 0.000 1.019 328 G CA -0.798 44.200 45.100 -0.169 0.000 0.699 328 G HN 0.128 nan 8.290 nan 0.000 0.495 329 F N 2.568 122.763 119.950 0.409 0.000 2.404 329 F HA 0.506 5.032 4.527 -0.001 0.000 0.345 329 F C -1.247 174.825 175.800 0.452 0.000 1.110 329 F CA -2.105 56.168 58.000 0.455 0.000 1.130 329 F CB 1.573 40.843 39.000 0.449 0.000 1.129 329 F HN -0.110 nan 8.300 nan 0.000 0.500 330 P HA 0.053 nan 4.420 nan 0.000 0.277 330 P C -0.670 176.677 177.300 0.078 0.000 1.240 330 P CA -0.476 62.794 63.100 0.283 0.000 0.798 330 P CB 1.412 33.238 31.700 0.210 0.000 0.979 331 L N 4.068 125.329 121.223 0.064 0.000 2.387 331 L HA 0.275 4.615 4.340 -0.001 0.000 0.267 331 L C 0.414 177.217 176.870 -0.113 0.000 1.197 331 L CA 0.177 54.953 54.840 -0.105 0.000 1.070 331 L CB -1.583 40.551 42.059 0.125 0.000 1.349 331 L HN 0.463 nan 8.230 nan 0.000 0.422 332 R N 1.125 121.513 120.500 -0.188 0.000 2.712 332 R HA 0.452 4.792 4.340 -0.001 0.000 0.272 332 R C -0.183 176.045 176.300 -0.119 0.000 1.032 332 R CA -0.652 55.384 56.100 -0.105 0.000 0.874 332 R CB 0.310 30.582 30.300 -0.046 0.000 1.256 332 R HN 0.137 nan 8.270 nan 0.000 0.468 333 N N 0.236 118.891 118.700 -0.076 0.000 2.681 333 N HA -0.253 4.486 4.740 -0.001 0.000 0.250 333 N C -0.778 174.692 175.510 -0.066 0.000 1.133 333 N CA 1.408 54.424 53.050 -0.057 0.000 0.732 333 N CB -1.090 37.373 38.487 -0.039 0.000 1.107 333 N HN 0.907 nan 8.380 nan 0.000 0.559 334 N N -1.589 117.054 118.700 -0.096 0.000 2.721 334 N HA -0.213 4.527 4.740 -0.001 0.000 0.249 334 N C 0.718 176.166 175.510 -0.104 0.000 1.072 334 N CA 1.000 53.997 53.050 -0.089 0.000 0.710 334 N CB -1.122 37.339 38.487 -0.044 0.000 0.993 334 N HN 0.593 nan 8.380 nan 0.000 0.547 335 I N -0.778 119.687 120.570 -0.175 0.000 2.286 335 I HA -0.318 3.852 4.170 -0.001 0.000 0.248 335 I C 1.565 177.595 176.117 -0.145 0.000 1.115 335 I CA 1.160 62.371 61.300 -0.148 0.000 1.392 335 I CB -0.259 37.680 38.000 -0.102 0.000 1.065 335 I HN 0.249 nan 8.210 nan 0.000 0.418 336 Y N 0.614 120.858 120.300 -0.094 0.000 2.293 336 Y HA -0.166 4.384 4.550 -0.001 0.000 0.291 336 Y C 2.842 178.680 175.900 -0.104 0.000 1.137 336 Y CA 1.012 59.036 58.100 -0.127 0.000 1.202 336 Y CB -1.754 36.776 38.460 0.117 0.000 0.990 336 Y HN 0.158 nan 8.280 nan 0.000 0.537 337 T N -0.255 114.344 114.554 0.075 0.000 2.904 337 T HA -0.071 4.279 4.350 -0.001 0.000 0.267 337 T C 2.228 176.882 174.700 -0.077 0.000 1.059 337 T CA 1.083 63.185 62.100 0.004 0.000 1.137 337 T CB -0.429 68.419 68.868 -0.033 0.000 0.879 337 T HN 0.392 nan 8.240 nan 0.000 0.467 338 A N 1.223 123.988 122.820 -0.092 0.000 1.969 338 A HA 0.106 4.426 4.320 -0.001 0.000 0.218 338 A C 2.212 179.692 177.584 -0.175 0.000 1.169 338 A CA 0.949 52.922 52.037 -0.107 0.000 0.635 338 A CB -0.664 18.290 19.000 -0.077 0.000 0.810 338 A HN 0.476 nan 8.150 nan 0.000 0.445 339 L N -2.044 119.007 121.223 -0.287 0.000 2.179 339 L HA -0.047 4.293 4.340 -0.001 0.000 0.208 339 L C 2.407 179.166 176.870 -0.186 0.000 1.096 339 L CA 1.044 55.629 54.840 -0.426 0.000 0.779 339 L CB -0.547 40.916 42.059 -0.994 0.000 0.922 339 L HN 0.567 nan 8.230 nan 0.000 0.443 340 F N 1.169 120.896 119.950 -0.371 0.000 2.065 340 F HA -0.362 4.164 4.527 -0.001 0.000 0.298 340 F C 2.570 178.094 175.800 -0.459 0.000 1.112 340 F CA 1.277 58.907 58.000 -0.617 0.000 1.212 340 F CB 0.046 38.561 39.000 -0.808 0.000 0.975 340 F HN 0.069 nan 8.300 nan 0.000 0.476 341 A N 0.698 123.444 122.820 -0.124 0.000 1.883 341 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 341 A C 1.986 179.450 177.584 -0.199 0.000 1.186 341 A CA 1.779 53.676 52.037 -0.233 0.000 0.624 341 A CB -1.328 17.638 19.000 -0.057 0.000 0.822 341 A HN 0.581 nan 8.150 nan 0.000 0.444 342 L N -0.057 121.081 121.223 -0.141 0.000 2.051 342 L HA -0.172 4.168 4.340 -0.001 0.000 0.214 342 L C 2.495 179.304 176.870 -0.102 0.000 1.076 342 L CA 2.898 57.656 54.840 -0.137 0.000 0.758 342 L CB -0.805 41.078 42.059 -0.294 0.000 0.890 342 L HN 0.363 nan 8.230 nan 0.000 0.433 343 S N -1.002 114.646 115.700 -0.087 0.000 2.362 343 S HA -0.164 4.305 4.470 -0.001 0.000 0.221 343 S C 2.214 176.701 174.600 -0.189 0.000 1.032 343 S CA 0.859 59.027 58.200 -0.053 0.000 0.973 343 S CB -0.389 62.865 63.200 0.090 0.000 0.849 343 S HN 0.520 nan 8.310 nan 0.000 0.465 344 R N 1.306 121.625 120.500 -0.301 0.000 2.193 344 R HA 0.052 4.392 4.340 -0.001 0.000 0.229 344 R C 2.018 177.780 176.300 -0.897 0.000 1.110 344 R CA 1.335 57.048 56.100 -0.644 0.000 0.988 344 R CB -1.467 28.303 30.300 -0.882 0.000 0.871 344 R HN 0.365 nan 8.270 nan 0.000 0.458 345 V N 0.095 119.650 119.914 -0.597 0.000 2.546 345 V HA -0.265 3.854 4.120 -0.001 0.000 0.254 345 V C 1.327 177.357 176.094 -0.107 0.000 1.076 345 V CA 2.544 64.754 62.300 -0.150 0.000 1.087 345 V CB -0.429 31.438 31.823 0.073 0.000 0.674 345 V HN 0.521 nan 8.190 nan 0.000 0.470 346 T N -0.180 114.245 114.554 -0.215 0.000 2.737 346 T HA -0.041 4.308 4.350 -0.001 0.000 0.265 346 T C 1.732 176.253 174.700 -0.297 0.000 1.038 346 T CA 1.366 63.339 62.100 -0.210 0.000 1.144 346 T CB -0.688 68.031 68.868 -0.248 0.000 0.866 346 T HN 0.638 nan 8.240 nan 0.000 0.434 347 G N 0.405 108.931 108.800 -0.458 0.000 2.402 347 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.216 347 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.216 347 G C 1.326 176.163 174.900 -0.104 0.000 1.162 347 G CA 0.401 45.269 45.100 -0.387 0.000 0.777 347 G HN 0.371 nan 8.290 nan 0.000 0.539 348 W N 1.136 122.249 121.300 -0.311 0.000 2.315 348 W HA -0.100 4.560 4.660 -0.001 0.000 0.323 348 W C 2.862 178.691 176.519 -1.149 0.000 1.233 348 W CA 1.286 58.218 57.345 -0.688 0.000 1.267 348 W CB -1.208 28.003 29.460 -0.414 0.000 1.160 348 W HN 0.350 nan 8.180 nan 0.000 0.474 349 Q N -0.518 119.099 119.800 -0.305 0.000 2.084 349 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 349 Q C 2.417 178.386 176.000 -0.052 0.000 0.978 349 Q CA 1.844 57.563 55.803 -0.138 0.000 0.844 349 Q CB -0.663 28.098 28.738 0.037 0.000 0.898 349 Q HN 0.201 nan 8.270 nan 0.000 0.426 350 A N 0.899 123.700 122.820 -0.031 0.000 1.908 350 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 350 A C 1.766 179.354 177.584 0.008 0.000 1.181 350 A CA 1.493 53.551 52.037 0.035 0.000 0.627 350 A CB -0.790 18.300 19.000 0.151 0.000 0.818 350 A HN 0.406 nan 8.150 nan 0.000 0.445 351 H N -1.593 117.432 119.070 -0.074 0.000 2.357 351 H HA -0.074 4.482 4.556 -0.001 0.000 0.301 351 H C 2.053 177.442 175.328 0.102 0.000 1.082 351 H CA 1.758 57.796 56.048 -0.016 0.000 1.342 351 H CB -0.308 29.427 29.762 -0.044 0.000 1.389 351 H HN 0.690 nan 8.280 nan 0.000 0.511 352 F N 0.638 120.712 119.950 0.207 0.000 2.102 352 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 352 F C 2.654 178.485 175.800 0.050 0.000 1.105 352 F CA 0.333 58.398 58.000 0.109 0.000 1.239 352 F CB -0.335 38.783 39.000 0.196 0.000 0.991 352 F HN 0.007 nan 8.300 nan 0.000 0.474 353 I N 0.429 121.195 120.570 0.327 0.000 2.127 353 I HA -0.310 3.859 4.170 -0.001 0.000 0.241 353 I C 2.529 178.696 176.117 0.084 0.000 1.075 353 I CA 1.635 63.079 61.300 0.240 0.000 1.334 353 I CB -0.520 37.609 38.000 0.214 0.000 1.040 353 I HN 0.186 nan 8.210 nan 0.000 0.405 354 E N 0.254 120.482 120.200 0.045 0.000 2.097 354 E HA -0.308 4.041 4.350 -0.001 0.000 0.196 354 E C 2.252 178.768 176.600 -0.139 0.000 1.000 354 E CA 1.682 58.055 56.400 -0.046 0.000 0.804 354 E CB -0.189 29.453 29.700 -0.097 0.000 0.740 354 E HN 0.525 nan 8.360 nan 0.000 0.454 355 Y N 0.031 120.215 120.300 -0.192 0.000 2.220 355 Y HA -0.167 4.382 4.550 -0.001 0.000 0.291 355 Y C 2.062 177.809 175.900 -0.255 0.000 1.129 355 Y CA 1.410 59.356 58.100 -0.256 0.000 1.161 355 Y CB 0.046 38.411 38.460 -0.158 0.000 0.997 355 Y HN -0.083 nan 8.280 nan 0.000 0.522 356 V N 0.280 120.088 119.914 -0.177 0.000 2.379 356 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 356 V C 2.065 178.020 176.094 -0.231 0.000 1.044 356 V CA 2.105 64.204 62.300 -0.334 0.000 1.036 356 V CB -0.526 30.856 31.823 -0.734 0.000 0.664 356 V HN 0.381 nan 8.190 nan 0.000 0.453 357 E N 0.074 120.200 120.200 -0.124 0.000 2.051 357 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 357 E C 1.852 178.421 176.600 -0.051 0.000 0.991 357 E CA 1.619 57.993 56.400 -0.043 0.000 0.799 357 E CB -0.006 29.705 29.700 0.020 0.000 0.748 357 E HN 0.680 nan 8.360 nan 0.000 0.449 358 E N -0.868 119.284 120.200 -0.080 0.000 2.572 358 E HA 0.019 4.368 4.350 -0.001 0.000 0.220 358 E C 0.382 176.979 176.600 -0.005 0.000 0.945 358 E CA 0.018 56.439 56.400 0.035 0.000 1.070 358 E CB 0.763 30.617 29.700 0.256 0.000 1.090 358 E HN 0.190 nan 8.360 nan 0.000 0.506 359 Q N 0.621 120.236 119.800 -0.309 0.000 2.155 359 Q HA 0.149 4.489 4.340 -0.001 0.000 0.278 359 Q C -0.424 175.143 176.000 -0.722 0.000 0.851 359 Q CA -0.344 55.201 55.803 -0.430 0.000 1.052 359 Q CB 0.088 28.447 28.738 -0.632 0.000 1.307 359 Q HN -0.121 nan 8.270 nan 0.000 0.403 360 Q N 2.354 121.838 119.800 -0.527 0.000 2.271 360 Q HA 0.221 4.561 4.340 -0.001 0.000 0.273 360 Q C -1.118 174.712 176.000 -0.284 0.000 1.051 360 Q CA 0.807 56.321 55.803 -0.482 0.000 0.901 360 Q CB 0.669 29.244 28.738 -0.271 0.000 1.174 360 Q HN 0.442 nan 8.270 nan 0.000 0.385 361 R N 3.688 124.078 120.500 -0.184 0.000 2.629 361 R HA 0.314 4.654 4.340 -0.001 0.000 0.266 361 R C -1.582 174.772 176.300 0.090 0.000 1.051 361 R CA -1.042 55.044 56.100 -0.024 0.000 0.895 361 R CB 0.892 31.179 30.300 -0.021 0.000 1.246 361 R HN 0.730 nan 8.270 nan 0.000 0.459 362 L N 4.615 125.864 121.223 0.043 0.000 2.513 362 L HA 0.220 4.559 4.340 -0.001 0.000 0.272 362 L C -0.461 176.430 176.870 0.034 0.000 1.187 362 L CA 0.653 55.513 54.840 0.033 0.000 0.895 362 L CB 0.263 42.327 42.059 0.008 0.000 1.147 362 L HN 0.491 nan 8.230 nan 0.000 0.483 363 I N 6.693 127.268 120.570 0.008 0.000 2.347 363 I HA 0.279 4.448 4.170 -0.001 0.000 0.294 363 I C 0.283 176.385 176.117 -0.026 0.000 1.090 363 I CA 0.022 61.310 61.300 -0.019 0.000 1.314 363 I CB -0.106 37.843 38.000 -0.085 0.000 1.423 363 I HN 0.521 nan 8.210 nan 0.000 0.503 364 R N 8.339 128.831 120.500 -0.013 0.000 2.797 364 R HA 0.405 4.745 4.340 -0.001 0.000 0.274 364 R C -2.474 173.821 176.300 -0.008 0.000 1.652 364 R CA -1.248 54.844 56.100 -0.013 0.000 1.175 364 R CB 1.136 31.431 30.300 -0.008 0.000 1.283 364 R HN 0.444 nan 8.270 nan 0.000 0.513 365 P HA 0.521 nan 4.420 nan 0.000 0.302 365 P C -0.525 176.775 177.300 -0.001 0.000 1.307 365 P CA -0.649 62.448 63.100 -0.005 0.000 0.754 365 P CB 1.157 32.851 31.700 -0.010 0.000 1.298 366 R N -1.882 118.620 120.500 0.004 0.000 2.939 366 R HA 0.842 5.181 4.340 -0.001 0.000 0.254 366 R C -0.646 175.663 176.300 0.015 0.000 1.123 366 R CA -0.902 55.204 56.100 0.009 0.000 1.020 366 R CB 1.416 31.723 30.300 0.012 0.000 1.206 366 R HN 0.725 nan 8.270 nan 0.000 0.491 367 A N 0.337 123.173 122.820 0.027 0.000 2.454 367 A HA 0.623 4.942 4.320 -0.001 0.000 0.302 367 A C -0.904 176.714 177.584 0.058 0.000 1.079 367 A CA -0.655 51.405 52.037 0.038 0.000 0.731 367 A CB 1.561 20.588 19.000 0.045 0.000 1.299 367 A HN 0.280 nan 8.150 nan 0.000 0.413 368 V N 1.529 121.475 119.914 0.053 0.000 2.461 368 V HA 0.173 4.293 4.120 -0.001 0.000 0.275 368 V C -0.435 175.720 176.094 0.101 0.000 1.047 368 V CA -0.131 62.209 62.300 0.067 0.000 0.955 368 V CB 0.636 32.480 31.823 0.034 0.000 0.988 368 V HN 0.755 nan 8.190 nan 0.000 0.471 369 Y N 5.063 125.362 120.300 -0.002 0.000 2.365 369 Y HA 0.422 4.972 4.550 -0.001 0.000 0.340 369 Y C 0.872 176.771 175.900 -0.002 0.000 1.016 369 Y CA -0.241 57.857 58.100 -0.002 0.000 1.196 369 Y CB 1.414 39.873 38.460 -0.001 0.000 1.167 369 Y HN 0.506 nan 8.280 nan 0.000 0.509 370 V N 2.962 122.575 119.914 -0.502 0.000 3.346 370 V HA 0.522 4.642 4.120 -0.001 0.000 0.309 370 V C 0.859 176.612 176.094 -0.569 0.000 1.457 370 V CA 0.274 62.338 62.300 -0.393 0.000 1.069 370 V CB -0.332 31.372 31.823 -0.198 0.000 0.944 370 V HN 0.841 nan 8.190 nan 0.000 0.449 371 G N 1.736 109.804 108.800 -1.220 0.000 2.563 371 G HA2 0.516 4.475 3.960 -0.001 0.000 0.283 371 G HA3 0.516 4.475 3.960 -0.001 0.000 0.283 371 G C -2.313 172.385 174.900 -0.336 0.000 1.309 371 G CA -1.150 43.485 45.100 -0.775 0.000 1.022 371 G HN 0.388 nan 8.290 nan 0.000 0.501 372 P HA 0.273 nan 4.420 nan 0.000 0.265 372 P C 0.135 177.538 177.300 0.172 0.000 1.193 372 P CA -0.023 63.110 63.100 0.055 0.000 0.765 372 P CB 0.640 32.372 31.700 0.053 0.000 0.823 373 A N 3.323 126.213 122.820 0.116 0.000 2.366 373 A HA 0.082 4.402 4.320 -0.001 0.000 0.250 373 A C 0.244 177.882 177.584 0.089 0.000 1.099 373 A CA -0.443 51.667 52.037 0.122 0.000 0.794 373 A CB -0.418 18.625 19.000 0.072 0.000 1.056 373 A HN 0.612 nan 8.150 nan 0.000 0.499 374 E N 0.317 120.555 120.200 0.063 0.000 2.652 374 E HA 0.186 4.535 4.350 -0.001 0.000 0.255 374 E C 0.059 176.679 176.600 0.034 0.000 0.952 374 E CA 0.709 57.132 56.400 0.037 0.000 0.947 374 E CB 0.037 29.749 29.700 0.020 0.000 0.912 374 E HN 0.561 nan 8.360 nan 0.000 0.489 375 R N 1.826 122.347 120.500 0.035 0.000 2.626 375 R HA 0.328 4.667 4.340 -0.001 0.000 0.274 375 R C -0.987 175.336 176.300 0.039 0.000 1.031 375 R CA -1.187 54.930 56.100 0.029 0.000 0.898 375 R CB 1.308 31.619 30.300 0.019 0.000 1.222 375 R HN 0.337 nan 8.270 nan 0.000 0.455 376 K N 2.416 122.838 120.400 0.037 0.000 2.326 376 K HA 0.010 4.329 4.320 -0.001 0.000 0.275 376 K C -0.995 175.651 176.600 0.078 0.000 1.018 376 K CA -0.412 55.912 56.287 0.062 0.000 0.962 376 K CB 0.587 33.116 32.500 0.048 0.000 0.953 376 K HN 0.717 nan 8.250 nan 0.000 0.475 377 Y N 4.295 124.596 120.300 0.002 0.000 2.754 377 Y HA 0.022 4.571 4.550 -0.001 0.000 0.349 377 Y C -0.479 175.422 175.900 0.002 0.000 1.179 377 Y CA -0.061 58.040 58.100 0.003 0.000 1.538 377 Y CB 0.237 38.697 38.460 0.001 0.000 1.200 377 Y HN 0.271 nan 8.280 nan 0.000 0.522 378 V N 9.526 129.246 119.914 -0.322 0.000 2.655 378 V HA 0.085 4.204 4.120 -0.001 0.000 0.300 378 V C -1.741 174.229 176.094 -0.207 0.000 1.044 378 V CA -1.555 60.618 62.300 -0.211 0.000 1.095 378 V CB 0.246 31.949 31.823 -0.201 0.000 0.952 378 V HN 0.721 nan 8.190 nan 0.000 0.485 379 P HA 0.149 nan 4.420 nan 0.000 0.268 379 P C 1.021 178.302 177.300 -0.032 0.000 1.208 379 P CA -0.098 63.008 63.100 0.010 0.000 0.777 379 P CB 0.614 32.329 31.700 0.024 0.000 0.875 380 I N 1.466 122.037 120.570 0.002 0.000 2.567 380 I HA -0.225 3.944 4.170 -0.001 0.000 0.257 380 I C 1.258 177.363 176.117 -0.019 0.000 1.184 380 I CA 1.348 62.642 61.300 -0.011 0.000 1.451 380 I CB -0.021 37.992 38.000 0.021 0.000 1.089 380 I HN 0.311 nan 8.210 nan 0.000 0.441 381 A N 0.637 123.449 122.820 -0.013 0.000 2.610 381 A HA 0.240 4.560 4.320 -0.001 0.000 0.286 381 A C 0.449 178.023 177.584 -0.017 0.000 1.306 381 A CA -0.085 51.945 52.037 -0.012 0.000 0.942 381 A CB -0.457 18.541 19.000 -0.004 0.000 1.112 381 A HN 0.614 nan 8.150 nan 0.000 0.527 382 E N -0.504 119.679 120.200 -0.029 0.000 3.923 382 E HA 0.332 4.681 4.350 -0.001 0.000 0.169 382 E C -0.006 176.568 176.600 -0.042 0.000 1.035 382 E CA -0.853 55.530 56.400 -0.030 0.000 1.513 382 E CB -0.279 29.408 29.700 -0.022 0.000 1.154 382 E HN 0.327 nan 8.360 nan 0.000 0.396 383 R N 0.000 120.470 120.500 -0.050 0.000 2.786 383 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 383 R CA 0.000 56.073 56.100 -0.044 0.000 0.921 383 R CB 0.000 30.267 30.300 -0.054 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535