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 2fl3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLVELGSKT AKDGFKNEKD IADRFENWKE NSEAQDWLVT MGHNLDEIKS DATA SEQUENCE VKAVVLSGYK SDINVQVLVF YKDALDIHNI QVKLVSNKRG FNQIDKHWLA DATA SEQUENCE HYQEMWKFDD NLLRILRHFT GELPPYHSNT KDKRRMFMTE FSQEEQNIVL DATA SEQUENCE NWLEKNRVLV LTDILRGRGD FAAEWVLVAQ KVSNNARWIL RNINEVLQHY DATA SEQUENCE GSGDISLSPR GSINFGRVTI QRKGGDNGRE TANMLQFKID PTELFDI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 N N -1.069 117.636 118.700 0.010 0.000 4.707 2 N HA -0.123 4.617 4.740 -0.000 0.000 0.346 2 N C -0.015 175.502 175.510 0.011 0.000 1.724 2 N CA 0.889 53.945 53.050 0.010 0.000 2.904 2 N CB -1.115 37.378 38.487 0.009 0.000 0.410 2 N HN 0.666 nan 8.380 nan 0.000 0.805 3 L N 0.171 121.401 121.223 0.011 0.000 2.156 3 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 3 L C 2.154 179.030 176.870 0.011 0.000 1.095 3 L CA 1.157 56.004 54.840 0.011 0.000 0.770 3 L CB -0.476 41.590 42.059 0.011 0.000 0.914 3 L HN 0.620 nan 8.230 nan 0.000 0.439 4 V N 0.486 120.407 119.914 0.011 0.000 2.229 4 V HA -0.276 3.844 4.120 -0.000 0.000 0.243 4 V C 3.027 179.129 176.094 0.015 0.000 1.042 4 V CA 2.373 64.680 62.300 0.012 0.000 1.000 4 V CB -1.116 30.713 31.823 0.011 0.000 0.637 4 V HN 0.578 nan 8.190 nan 0.000 0.446 5 E N -0.104 120.105 120.200 0.015 0.000 2.219 5 E HA -0.278 4.072 4.350 -0.000 0.000 0.198 5 E C 2.000 178.610 176.600 0.018 0.000 0.998 5 E CA 1.847 58.258 56.400 0.017 0.000 0.818 5 E CB -0.686 29.023 29.700 0.015 0.000 0.741 5 E HN 0.503 nan 8.360 nan 0.000 0.477 6 L N 0.261 121.494 121.223 0.016 0.000 2.095 6 L HA 0.247 4.587 4.340 -0.000 0.000 0.204 6 L C 2.740 179.619 176.870 0.015 0.000 1.080 6 L CA 2.291 57.140 54.840 0.015 0.000 0.759 6 L CB -0.708 41.359 42.059 0.014 0.000 0.914 6 L HN 0.257 nan 8.230 nan 0.000 0.439 7 G N -1.537 107.272 108.800 0.014 0.000 2.432 7 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 7 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 7 G C 1.682 176.593 174.900 0.019 0.000 1.135 7 G CA 0.920 46.027 45.100 0.012 0.000 0.767 7 G HN 0.480 nan 8.290 nan 0.000 0.550 8 S N 0.041 115.757 115.700 0.026 0.000 2.355 8 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 8 S C 2.266 176.893 174.600 0.046 0.000 1.031 8 S CA 1.944 60.169 58.200 0.041 0.000 0.993 8 S CB -0.314 62.908 63.200 0.037 0.000 0.859 8 S HN 0.463 nan 8.310 nan 0.000 0.453 9 K N -0.148 120.273 120.400 0.034 0.000 2.057 9 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 9 K C 2.046 178.660 176.600 0.022 0.000 1.049 9 K CA 1.754 58.061 56.287 0.033 0.000 0.931 9 K CB -0.573 31.943 32.500 0.026 0.000 0.714 9 K HN 0.394 nan 8.250 nan 0.000 0.440 10 T N 0.833 115.393 114.554 0.009 0.000 2.635 10 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 10 T C 1.892 176.565 174.700 -0.046 0.000 1.040 10 T CA 1.712 63.804 62.100 -0.012 0.000 1.156 10 T CB -0.366 68.494 68.868 -0.013 0.000 0.863 10 T HN 0.441 nan 8.240 nan 0.000 0.430 11 A N 1.346 124.141 122.820 -0.041 0.000 1.929 11 A HA 0.100 4.420 4.320 -0.000 0.000 0.216 11 A C 2.545 180.095 177.584 -0.056 0.000 1.176 11 A CA 2.139 54.108 52.037 -0.113 0.000 0.628 11 A CB -0.982 18.013 19.000 -0.007 0.000 0.816 11 A HN 0.553 nan 8.150 nan 0.000 0.444 12 K N 0.036 120.496 120.400 0.101 0.000 2.057 12 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 12 K C 1.583 178.256 176.600 0.122 0.000 1.049 12 K CA 1.843 58.246 56.287 0.193 0.000 0.931 12 K CB -1.008 31.573 32.500 0.134 0.000 0.714 12 K HN 0.516 nan 8.250 nan 0.000 0.440 13 D N -0.154 120.273 120.400 0.045 0.000 2.264 13 D HA -0.051 4.589 4.640 -0.000 0.000 0.208 13 D C 2.075 178.377 176.300 0.003 0.000 0.966 13 D CA 1.283 55.304 54.000 0.035 0.000 0.864 13 D CB -0.304 40.508 40.800 0.021 0.000 0.933 13 D HN 0.536 nan 8.370 nan 0.000 0.499 14 G N -0.506 108.235 108.800 -0.099 0.000 2.408 14 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 14 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 14 G C 1.450 176.258 174.900 -0.152 0.000 1.156 14 G CA -0.083 44.905 45.100 -0.188 0.000 0.793 14 G HN 0.232 nan 8.290 nan 0.000 0.535 15 F N 1.640 121.608 119.950 0.030 0.000 2.206 15 F HA 0.097 4.624 4.527 -0.000 0.000 0.298 15 F C 3.142 178.969 175.800 0.044 0.000 1.090 15 F CA 1.215 59.233 58.000 0.030 0.000 1.323 15 F CB 0.060 39.071 39.000 0.019 0.000 1.028 15 F HN 0.227 nan 8.300 nan 0.000 0.492 16 K N 0.431 120.961 120.400 0.218 0.000 2.147 16 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 16 K C 1.696 178.383 176.600 0.146 0.000 1.049 16 K CA 1.740 58.121 56.287 0.157 0.000 0.936 16 K CB -1.393 31.181 32.500 0.123 0.000 0.722 16 K HN 0.422 nan 8.250 nan 0.000 0.446 17 N N 0.412 119.193 118.700 0.134 0.000 2.244 17 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 17 N C 1.685 177.293 175.510 0.164 0.000 1.016 17 N CA 1.458 54.598 53.050 0.151 0.000 0.866 17 N CB 0.028 38.586 38.487 0.119 0.000 0.980 17 N HN 0.720 nan 8.380 nan 0.000 0.430 18 E N 0.484 120.774 120.200 0.150 0.000 2.047 18 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 18 E C 2.379 179.067 176.600 0.147 0.000 0.987 18 E CA 1.605 58.092 56.400 0.145 0.000 0.799 18 E CB -0.192 29.602 29.700 0.156 0.000 0.752 18 E HN 0.425 nan 8.360 nan 0.000 0.449 19 K N 1.551 122.037 120.400 0.143 0.000 2.097 19 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 19 K C 1.618 178.300 176.600 0.137 0.000 1.049 19 K CA 1.968 58.329 56.287 0.123 0.000 0.933 19 K CB -0.884 31.681 32.500 0.108 0.000 0.717 19 K HN 0.192 nan 8.250 nan 0.000 0.442 20 D N -0.088 120.405 120.400 0.155 0.000 2.084 20 D HA -0.094 4.546 4.640 -0.000 0.000 0.196 20 D C 1.686 178.103 176.300 0.195 0.000 0.985 20 D CA 1.193 55.293 54.000 0.167 0.000 0.826 20 D CB -0.045 40.872 40.800 0.195 0.000 0.978 20 D HN 0.295 nan 8.370 nan 0.000 0.456 21 I N 0.899 121.610 120.570 0.236 0.000 2.286 21 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 21 I C 2.388 178.730 176.117 0.376 0.000 1.115 21 I CA 1.094 62.573 61.300 0.298 0.000 1.392 21 I CB -0.725 37.426 38.000 0.252 0.000 1.065 21 I HN 0.122 nan 8.210 nan 0.000 0.418 22 A N 0.084 123.065 122.820 0.269 0.000 1.877 22 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 22 A C 2.039 179.772 177.584 0.250 0.000 1.186 22 A CA 2.026 54.208 52.037 0.241 0.000 0.620 22 A CB -0.695 18.383 19.000 0.129 0.000 0.822 22 A HN 0.367 nan 8.150 nan 0.000 0.443 23 D N -0.327 120.184 120.400 0.185 0.000 2.078 23 D HA -0.136 4.504 4.640 -0.000 0.000 0.193 23 D C 2.028 178.420 176.300 0.154 0.000 0.990 23 D CA 1.243 55.331 54.000 0.147 0.000 0.827 23 D CB -0.509 40.354 40.800 0.105 0.000 0.975 23 D HN 0.389 nan 8.370 nan 0.000 0.451 24 R N -0.534 120.036 120.500 0.116 0.000 2.244 24 R HA -0.178 4.162 4.340 -0.000 0.000 0.252 24 R C 2.203 178.491 176.300 -0.020 0.000 1.177 24 R CA 0.869 56.966 56.100 -0.005 0.000 1.004 24 R CB -0.305 29.938 30.300 -0.095 0.000 0.873 24 R HN 0.234 nan 8.270 nan 0.000 0.469 25 F N 0.126 120.140 119.950 0.107 0.000 2.123 25 F HA -0.041 4.486 4.527 -0.000 0.000 0.289 25 F C 2.320 178.158 175.800 0.062 0.000 1.099 25 F CA 1.072 59.111 58.000 0.065 0.000 1.234 25 F CB 0.000 39.018 39.000 0.030 0.000 1.034 25 F HN -0.050 nan 8.300 nan 0.000 0.479 26 E N -0.178 120.193 120.200 0.286 0.000 2.077 26 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 26 E C 1.295 178.093 176.600 0.329 0.000 0.989 26 E CA 1.120 57.664 56.400 0.239 0.000 0.800 26 E CB -0.557 29.237 29.700 0.158 0.000 0.746 26 E HN 0.482 nan 8.360 nan 0.000 0.452 27 N N 1.658 120.494 118.700 0.228 0.000 2.597 27 N HA 0.017 4.757 4.740 -0.000 0.000 0.269 27 N C 0.210 175.794 175.510 0.123 0.000 1.204 27 N CA -0.198 52.937 53.050 0.142 0.000 0.947 27 N CB -0.727 37.798 38.487 0.063 0.000 1.258 27 N HN 0.202 nan 8.380 nan 0.000 0.508 28 W N -0.795 120.455 121.300 -0.083 0.000 1.626 28 W HA 0.313 4.973 4.660 0.000 0.000 0.491 28 W C 1.386 177.828 176.519 -0.128 0.000 2.109 28 W CA 0.930 58.183 57.345 -0.153 0.000 2.342 28 W CB -0.830 28.540 29.460 -0.150 0.000 1.878 28 W HN 0.692 nan 8.180 nan 0.000 0.831 29 K N -1.595 118.523 120.400 -0.471 0.000 5.191 29 K HA -0.393 3.927 4.320 -0.000 0.000 0.418 29 K C 1.575 177.970 176.600 -0.341 0.000 0.479 29 K CA 4.465 60.346 56.287 -0.678 0.000 1.786 29 K CB -2.558 29.357 32.500 -0.976 0.000 1.038 29 K HN 1.217 nan 8.250 nan 0.000 0.609 30 E N 1.213 121.257 120.200 -0.259 0.000 2.478 30 E HA 0.168 4.518 4.350 -0.000 0.000 0.194 30 E C 0.666 177.159 176.600 -0.179 0.000 1.045 30 E CA 0.359 56.649 56.400 -0.183 0.000 0.868 30 E CB 0.089 29.705 29.700 -0.140 0.000 0.885 30 E HN 0.754 nan 8.360 nan 0.000 0.505 31 N N 0.536 119.115 118.700 -0.201 0.000 2.476 31 N HA 0.127 4.867 4.740 -0.000 0.000 0.257 31 N C 0.574 175.900 175.510 -0.307 0.000 0.970 31 N CA 0.494 53.372 53.050 -0.286 0.000 0.938 31 N CB 1.914 40.176 38.487 -0.375 0.000 1.144 31 N HN 0.263 nan 8.380 nan 0.000 0.500 32 S N 1.510 117.033 115.700 -0.296 0.000 2.447 32 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 32 S C 1.239 175.587 174.600 -0.420 0.000 1.006 32 S CA 0.784 58.825 58.200 -0.264 0.000 0.957 32 S CB 0.157 63.247 63.200 -0.183 0.000 0.773 32 S HN 0.385 nan 8.310 nan 0.000 0.507 33 E N 2.722 122.526 120.200 -0.660 0.000 2.001 33 E HA 0.145 4.495 4.350 -0.000 0.000 0.193 33 E C 2.485 178.116 176.600 -1.616 0.000 0.994 33 E CA 1.373 57.045 56.400 -1.213 0.000 0.815 33 E CB -1.033 27.706 29.700 -1.601 0.000 0.770 33 E HN 0.552 nan 8.360 nan 0.000 0.453 34 A N 0.575 122.548 122.820 -1.411 0.000 1.986 34 A HA -0.323 3.997 4.320 -0.000 0.000 0.220 34 A C 2.377 179.675 177.584 -0.477 0.000 1.171 34 A CA 2.900 54.347 52.037 -0.983 0.000 0.640 34 A CB -1.374 17.257 19.000 -0.614 0.000 0.811 34 A HN 0.327 nan 8.150 nan 0.000 0.451 35 Q N -0.359 119.240 119.800 -0.334 0.000 2.084 35 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 35 Q C 1.821 177.737 176.000 -0.140 0.000 0.978 35 Q CA 1.832 57.570 55.803 -0.108 0.000 0.844 35 Q CB -0.872 27.821 28.738 -0.075 0.000 0.898 35 Q HN 0.806 nan 8.270 nan 0.000 0.426 36 D N -0.962 119.285 120.400 -0.255 0.000 2.097 36 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 36 D C 1.784 178.079 176.300 -0.009 0.000 0.984 36 D CA 1.178 55.100 54.000 -0.130 0.000 0.826 36 D CB -0.137 40.577 40.800 -0.144 0.000 0.973 36 D HN 0.717 nan 8.370 nan 0.000 0.460 37 W N 1.539 122.741 121.300 -0.164 0.000 2.335 37 W HA -0.075 4.585 4.660 0.000 0.000 0.311 37 W C 2.419 178.801 176.519 -0.229 0.000 1.213 37 W CA 0.221 57.447 57.345 -0.199 0.000 1.274 37 W CB -1.321 27.987 29.460 -0.254 0.000 1.148 37 W HN 0.026 nan 8.180 nan 0.000 0.498 38 L N -0.524 120.713 121.223 0.023 0.000 2.201 38 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 38 L C 2.211 179.063 176.870 -0.029 0.000 1.105 38 L CA 0.612 55.409 54.840 -0.072 0.000 0.775 38 L CB -0.884 41.072 42.059 -0.172 0.000 0.913 38 L HN -0.222 nan 8.230 nan 0.000 0.440 39 V N -1.118 118.793 119.914 -0.006 0.000 2.407 39 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 39 V C 2.491 178.589 176.094 0.006 0.000 1.041 39 V CA 1.989 64.304 62.300 0.025 0.000 1.040 39 V CB -0.477 31.362 31.823 0.027 0.000 0.671 39 V HN 0.422 nan 8.190 nan 0.000 0.455 40 T N 0.435 114.981 114.554 -0.013 0.000 2.665 40 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 40 T C 1.595 176.214 174.700 -0.135 0.000 1.035 40 T CA 1.775 63.860 62.100 -0.024 0.000 1.151 40 T CB -0.340 68.519 68.868 -0.013 0.000 0.862 40 T HN 0.334 nan 8.240 nan 0.000 0.438 41 M N 0.853 120.227 119.600 -0.377 0.000 2.691 41 M HA 0.216 4.696 4.480 -0.000 0.000 0.227 41 M C 1.013 177.233 176.300 -0.133 0.000 1.120 41 M CA 0.084 55.045 55.300 -0.565 0.000 1.034 41 M CB -0.265 31.666 32.600 -1.116 0.000 1.675 41 M HN 0.383 nan 8.290 nan 0.000 0.514 42 G N 1.658 110.441 108.800 -0.027 0.000 2.587 42 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.274 42 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.274 42 G C -0.937 173.903 174.900 -0.100 0.000 1.046 42 G CA -0.357 44.738 45.100 -0.009 0.000 1.308 42 G HN 0.702 nan 8.290 nan 0.000 0.529 43 H N -0.381 118.681 119.070 -0.013 0.000 3.042 43 H HA 0.391 4.947 4.556 -0.000 0.000 0.345 43 H C -0.001 175.327 175.328 -0.000 0.000 1.052 43 H CA -0.609 55.431 56.048 -0.012 0.000 1.311 43 H CB 1.168 30.899 29.762 -0.051 0.000 1.810 43 H HN 0.414 nan 8.280 nan 0.000 0.505 44 N N 3.939 122.714 118.700 0.125 0.000 2.416 44 N HA -0.001 4.739 4.740 -0.000 0.000 0.265 44 N C 0.809 176.395 175.510 0.125 0.000 1.195 44 N CA 0.099 53.212 53.050 0.104 0.000 0.943 44 N CB 0.585 39.123 38.487 0.086 0.000 1.115 44 N HN 0.667 nan 8.380 nan 0.000 0.481 45 L N 1.954 123.252 121.223 0.125 0.000 2.137 45 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 45 L C 1.051 178.036 176.870 0.191 0.000 1.085 45 L CA 1.293 56.234 54.840 0.169 0.000 0.760 45 L CB -0.239 41.922 42.059 0.171 0.000 0.893 45 L HN 0.651 nan 8.230 nan 0.000 0.434 46 D N -0.771 119.722 120.400 0.155 0.000 2.312 46 D HA -0.179 4.461 4.640 -0.000 0.000 0.211 46 D C 1.819 178.261 176.300 0.237 0.000 0.964 46 D CA 0.831 54.942 54.000 0.185 0.000 0.877 46 D CB 0.114 41.003 40.800 0.148 0.000 0.924 46 D HN 0.485 nan 8.370 nan 0.000 0.515 47 E N 0.473 120.759 120.200 0.143 0.000 2.474 47 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 47 E C 0.794 177.219 176.600 -0.291 0.000 1.041 47 E CA -0.144 56.292 56.400 0.059 0.000 0.874 47 E CB 0.335 30.092 29.700 0.094 0.000 0.914 47 E HN 0.154 nan 8.360 nan 0.000 0.498 48 I N 1.043 121.498 120.570 -0.192 0.000 2.471 48 I HA 0.455 4.625 4.170 -0.000 0.000 0.286 48 I C 1.052 176.899 176.117 -0.449 0.000 1.079 48 I CA 0.572 61.689 61.300 -0.306 0.000 1.398 48 I CB -0.079 37.770 38.000 -0.253 0.000 1.403 48 I HN 0.255 nan 8.210 nan 0.000 0.530 49 K N 3.887 123.944 120.400 -0.571 0.000 2.118 49 K HA 0.480 4.800 4.320 -0.000 0.000 0.214 49 K C 1.259 177.865 176.600 0.010 0.000 1.023 49 K CA 1.358 57.435 56.287 -0.351 0.000 0.948 49 K CB -0.751 31.592 32.500 -0.263 0.000 0.851 49 K HN 1.749 nan 8.250 nan 0.000 0.455 50 S N -1.578 114.102 115.700 -0.034 0.000 2.759 50 S HA 0.740 5.210 4.470 -0.000 0.000 0.310 50 S C -0.741 173.798 174.600 -0.102 0.000 1.123 50 S CA -0.441 57.776 58.200 0.028 0.000 0.959 50 S CB 1.929 65.154 63.200 0.042 0.000 1.172 50 S HN 0.462 nan 8.310 nan 0.000 0.539 51 V N 0.879 120.757 119.914 -0.061 0.000 2.653 51 V HA 0.491 4.611 4.120 -0.000 0.000 0.298 51 V C -0.971 175.098 176.094 -0.043 0.000 1.097 51 V CA -0.553 61.655 62.300 -0.153 0.000 0.908 51 V CB 1.762 33.359 31.823 -0.377 0.000 1.024 51 V HN 0.968 nan 8.190 nan 0.000 0.435 52 K N 3.677 124.042 120.400 -0.058 0.000 2.394 52 K HA 0.813 5.133 4.320 -0.000 0.000 0.260 52 K C -0.365 176.202 176.600 -0.055 0.000 0.967 52 K CA -0.459 55.813 56.287 -0.026 0.000 0.855 52 K CB 1.731 34.219 32.500 -0.021 0.000 1.101 52 K HN 0.806 nan 8.250 nan 0.000 0.433 53 A N 4.526 127.334 122.820 -0.021 0.000 2.341 53 A HA 0.362 4.682 4.320 -0.000 0.000 0.326 53 A C -0.706 176.860 177.584 -0.030 0.000 1.402 53 A CA -0.641 51.364 52.037 -0.052 0.000 0.957 53 A CB 0.494 19.513 19.000 0.031 0.000 1.151 53 A HN 0.438 nan 8.150 nan 0.000 0.533 54 V N 4.303 124.183 119.914 -0.057 0.000 2.348 54 V HA 0.161 4.281 4.120 -0.000 0.000 0.270 54 V C 0.484 176.539 176.094 -0.064 0.000 1.037 54 V CA -0.542 61.729 62.300 -0.047 0.000 0.872 54 V CB 1.003 32.796 31.823 -0.050 0.000 1.002 54 V HN 0.586 nan 8.190 nan 0.000 0.464 55 V N 7.007 126.899 119.914 -0.037 0.000 2.740 55 V HA 0.200 4.320 4.120 -0.000 0.000 0.303 55 V C 0.402 176.454 176.094 -0.071 0.000 1.054 55 V CA 0.236 62.516 62.300 -0.032 0.000 1.106 55 V CB 1.028 32.855 31.823 0.007 0.000 0.957 55 V HN 0.615 nan 8.190 nan 0.000 0.486 56 L N 2.997 124.169 121.223 -0.085 0.000 2.347 56 L HA 0.885 5.225 4.340 -0.000 0.000 0.268 56 L C 0.293 177.150 176.870 -0.021 0.000 1.019 56 L CA -0.396 54.370 54.840 -0.122 0.000 0.806 56 L CB 1.532 43.431 42.059 -0.267 0.000 1.339 56 L HN 0.762 nan 8.230 nan 0.000 0.463 57 S N -0.922 114.796 115.700 0.029 0.000 2.614 57 S HA 0.565 5.035 4.470 -0.000 0.000 0.275 57 S C 0.230 174.823 174.600 -0.011 0.000 1.161 57 S CA -0.051 58.160 58.200 0.018 0.000 0.969 57 S CB 1.538 64.724 63.200 -0.023 0.000 1.059 57 S HN 0.999 nan 8.310 nan 0.000 0.482 58 G N 0.708 109.469 108.800 -0.066 0.000 2.132 58 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.228 58 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.228 58 G C -0.203 174.455 174.900 -0.403 0.000 1.000 58 G CA 0.577 45.536 45.100 -0.234 0.000 0.693 58 G HN 0.968 nan 8.290 nan 0.000 0.515 59 Y N -2.269 118.022 120.300 -0.015 0.000 2.698 59 Y HA 0.650 5.200 4.550 -0.000 0.000 0.332 59 Y C 1.260 177.183 175.900 0.039 0.000 1.119 59 Y CA -0.074 58.042 58.100 0.026 0.000 1.109 59 Y CB 0.725 39.187 38.460 0.003 0.000 1.308 59 Y HN 0.112 nan 8.280 nan 0.000 0.499 60 K N -0.114 120.453 120.400 0.278 0.000 2.444 60 K HA 0.359 4.679 4.320 -0.000 0.000 0.193 60 K C 0.110 176.793 176.600 0.138 0.000 1.024 60 K CA 0.701 57.088 56.287 0.166 0.000 1.077 60 K CB -0.271 32.320 32.500 0.152 0.000 0.833 60 K HN 0.436 nan 8.250 nan 0.000 0.517 61 S N 0.558 116.352 115.700 0.156 0.000 2.568 61 S HA 0.398 4.868 4.470 -0.000 0.000 0.302 61 S C -0.366 174.266 174.600 0.053 0.000 1.082 61 S CA -0.734 57.525 58.200 0.098 0.000 1.009 61 S CB 1.691 64.956 63.200 0.109 0.000 1.069 61 S HN 0.398 nan 8.310 nan 0.000 0.500 62 D N 0.356 120.776 120.400 0.033 0.000 2.422 62 D HA 0.212 4.852 4.640 -0.000 0.000 0.218 62 D C -0.225 176.067 176.300 -0.014 0.000 1.047 62 D CA 0.686 54.700 54.000 0.024 0.000 0.885 62 D CB 0.507 41.334 40.800 0.045 0.000 1.035 62 D HN 0.278 nan 8.370 nan 0.000 0.502 63 I N 1.858 122.408 120.570 -0.033 0.000 2.439 63 I HA 0.160 4.330 4.170 -0.000 0.000 0.285 63 I C -0.270 175.784 176.117 -0.104 0.000 1.021 63 I CA -0.719 60.532 61.300 -0.083 0.000 1.091 63 I CB 1.332 39.261 38.000 -0.119 0.000 1.242 63 I HN -0.240 nan 8.210 nan 0.000 0.439 64 N N 6.238 124.874 118.700 -0.106 0.000 2.521 64 N HA 0.241 4.981 4.740 -0.000 0.000 0.236 64 N C -0.992 174.447 175.510 -0.118 0.000 1.067 64 N CA -0.148 52.873 53.050 -0.047 0.000 0.939 64 N CB 0.836 39.326 38.487 0.004 0.000 1.201 64 N HN 0.318 nan 8.380 nan 0.000 0.511 65 V N 4.405 124.212 119.914 -0.179 0.000 2.353 65 V HA 0.172 4.292 4.120 -0.000 0.000 0.264 65 V C 0.007 176.004 176.094 -0.162 0.000 1.049 65 V CA -0.403 61.731 62.300 -0.277 0.000 0.896 65 V CB 0.433 31.939 31.823 -0.529 0.000 1.025 65 V HN 0.616 nan 8.190 nan 0.000 0.475 66 Q N 4.085 123.802 119.800 -0.139 0.000 2.278 66 Q HA 0.745 5.085 4.340 -0.000 0.000 0.257 66 Q C -0.383 175.538 176.000 -0.132 0.000 0.928 66 Q CA -0.379 55.355 55.803 -0.114 0.000 0.932 66 Q CB 2.072 30.765 28.738 -0.075 0.000 1.221 66 Q HN 0.720 nan 8.270 nan 0.000 0.434 67 V N 0.867 120.700 119.914 -0.136 0.000 2.656 67 V HA 0.857 4.977 4.120 -0.000 0.000 0.307 67 V C -0.721 175.304 176.094 -0.115 0.000 1.051 67 V CA -0.931 61.261 62.300 -0.179 0.000 0.893 67 V CB 1.646 33.297 31.823 -0.286 0.000 0.999 67 V HN 0.632 nan 8.190 nan 0.000 0.426 68 L N 3.913 125.061 121.223 -0.126 0.000 2.313 68 L HA 1.021 5.361 4.340 -0.000 0.000 0.283 68 L C -0.000 176.786 176.870 -0.139 0.000 1.013 68 L CA -0.448 54.342 54.840 -0.083 0.000 0.816 68 L CB 0.747 42.778 42.059 -0.046 0.000 1.236 68 L HN 2.133 nan 8.230 nan 0.000 0.419 69 V N 1.512 121.371 119.914 -0.092 0.000 2.581 69 V HA 0.680 4.800 4.120 -0.000 0.000 0.303 69 V C 1.072 177.133 176.094 -0.055 0.000 1.041 69 V CA -0.559 61.648 62.300 -0.156 0.000 0.907 69 V CB 0.958 32.764 31.823 -0.028 0.000 0.994 69 V HN 0.880 nan 8.190 nan 0.000 0.442 70 F N 2.758 122.745 119.950 0.060 0.000 2.021 70 F HA -0.255 4.272 4.527 -0.000 0.000 0.297 70 F C 2.267 178.090 175.800 0.038 0.000 1.152 70 F CA 3.084 61.113 58.000 0.048 0.000 1.201 70 F CB -0.551 38.479 39.000 0.050 0.000 0.951 70 F HN 0.649 nan 8.300 nan 0.000 0.504 71 Y N 0.860 121.312 120.300 0.254 0.000 3.127 71 Y HA 0.472 5.022 4.550 -0.000 0.000 0.387 71 Y C 0.989 176.942 175.900 0.089 0.000 1.029 71 Y CA 0.395 58.579 58.100 0.140 0.000 1.905 71 Y CB -1.799 36.731 38.460 0.117 0.000 2.007 71 Y HN 0.234 nan 8.280 nan 0.000 0.435 72 K N -0.885 119.564 120.400 0.082 0.000 2.572 72 K HA 0.502 4.822 4.320 -0.000 0.000 0.234 72 K C 1.405 178.028 176.600 0.038 0.000 1.374 72 K CA 2.154 58.469 56.287 0.047 0.000 0.771 72 K CB -0.799 31.720 32.500 0.031 0.000 1.738 72 K HN 1.571 nan 8.250 nan 0.000 0.388 73 D N -1.538 118.886 120.400 0.039 0.000 2.700 73 D HA 0.110 4.750 4.640 -0.000 0.000 0.230 73 D C 0.917 177.226 176.300 0.014 0.000 1.098 73 D CA 1.406 55.424 54.000 0.030 0.000 1.871 73 D CB -2.050 nan 40.800 nan 0.000 1.339 73 D HN 1.777 nan 8.370 nan 0.000 0.612 74 A N 0.204 123.028 122.820 0.006 0.000 2.331 74 A HA 0.700 5.020 4.320 -0.000 0.000 0.283 74 A C 0.363 177.938 177.584 -0.015 0.000 1.142 74 A CA 0.008 52.040 52.037 -0.007 0.000 0.812 74 A CB 0.444 19.437 19.000 -0.011 0.000 1.074 74 A HN 1.148 nan 8.150 nan 0.000 0.497 75 L N 1.716 122.923 121.223 -0.027 0.000 2.436 75 L HA 0.283 4.623 4.340 -0.000 0.000 0.265 75 L C -0.095 176.738 176.870 -0.062 0.000 1.168 75 L CA 0.076 54.891 54.840 -0.041 0.000 0.815 75 L CB 0.436 42.465 42.059 -0.049 0.000 1.109 75 L HN 0.515 nan 8.230 nan 0.000 0.462 76 D N 2.230 122.588 120.400 -0.071 0.000 2.303 76 D HA 0.510 5.150 4.640 -0.000 0.000 0.236 76 D C -0.418 175.729 176.300 -0.255 0.000 1.068 76 D CA -0.016 53.905 54.000 -0.130 0.000 0.830 76 D CB 1.512 42.311 40.800 -0.001 0.000 1.109 76 D HN 0.238 nan 8.370 nan 0.000 0.496 77 I N 2.411 122.781 120.570 -0.333 0.000 2.441 77 I HA 0.232 4.402 4.170 -0.000 0.000 0.295 77 I C -0.316 175.534 176.117 -0.444 0.000 0.994 77 I CA -0.753 60.361 61.300 -0.309 0.000 1.144 77 I CB 1.628 39.532 38.000 -0.159 0.000 1.314 77 I HN 0.194 nan 8.210 nan 0.000 0.445 78 H N 4.875 123.943 119.070 -0.004 0.000 2.991 78 H HA 0.324 4.880 4.556 -0.000 0.000 0.304 78 H C -0.983 174.367 175.328 0.038 0.000 1.040 78 H CA -0.687 55.389 56.048 0.047 0.000 1.410 78 H CB 1.003 30.714 29.762 -0.085 0.000 1.529 78 H HN 0.546 nan 8.280 nan 0.000 0.509 79 N N 3.892 122.732 118.700 0.233 0.000 2.430 79 N HA 0.318 5.058 4.740 -0.000 0.000 0.265 79 N C -0.242 175.405 175.510 0.228 0.000 1.100 79 N CA -0.072 53.089 53.050 0.185 0.000 0.961 79 N CB 1.443 40.040 38.487 0.183 0.000 1.075 79 N HN 0.408 nan 8.380 nan 0.000 0.478 80 I N 1.441 122.084 120.570 0.122 0.000 2.569 80 I HA 0.194 4.364 4.170 -0.000 0.000 0.296 80 I C -0.395 175.766 176.117 0.074 0.000 1.028 80 I CA -0.961 60.412 61.300 0.122 0.000 1.082 80 I CB 2.085 40.097 38.000 0.020 0.000 1.264 80 I HN 0.387 nan 8.210 nan 0.000 0.429 81 Q N 5.029 124.878 119.800 0.082 0.000 2.290 81 Q HA 0.517 4.857 4.340 -0.000 0.000 0.259 81 Q C -1.611 174.405 176.000 0.028 0.000 0.941 81 Q CA -0.378 55.456 55.803 0.051 0.000 0.912 81 Q CB 1.684 30.451 28.738 0.048 0.000 1.244 81 Q HN 0.469 nan 8.270 nan 0.000 0.441 82 V N 4.847 124.773 119.914 0.021 0.000 2.547 82 V HA 0.645 4.765 4.120 -0.000 0.000 0.299 82 V C -0.449 175.648 176.094 0.005 0.000 1.040 82 V CA -0.769 61.540 62.300 0.015 0.000 0.913 82 V CB 1.829 33.674 31.823 0.038 0.000 0.992 82 V HN 0.701 nan 8.190 nan 0.000 0.449 83 K N 3.729 124.132 120.400 0.004 0.000 2.513 83 K HA 0.603 4.923 4.320 -0.000 0.000 0.251 83 K C -1.480 175.127 176.600 0.012 0.000 0.939 83 K CA -0.653 55.629 56.287 -0.007 0.000 0.793 83 K CB 2.725 35.214 32.500 -0.017 0.000 1.241 83 K HN 0.515 nan 8.250 nan 0.000 0.431 84 L N 1.937 123.162 121.223 0.003 0.000 2.346 84 L HA 0.632 4.972 4.340 -0.000 0.000 0.276 84 L C -1.317 175.563 176.870 0.017 0.000 1.006 84 L CA -0.634 54.215 54.840 0.016 0.000 0.817 84 L CB 1.991 44.055 42.059 0.009 0.000 1.272 84 L HN 0.340 nan 8.230 nan 0.000 0.421 85 V N 3.942 123.875 119.914 0.031 0.000 2.569 85 V HA 0.379 4.499 4.120 -0.000 0.000 0.301 85 V C 0.320 176.427 176.094 0.022 0.000 1.044 85 V CA -0.277 62.049 62.300 0.044 0.000 0.874 85 V CB 1.674 33.550 31.823 0.088 0.000 1.002 85 V HN 0.874 nan 8.190 nan 0.000 0.424 86 S N 3.614 119.325 115.700 0.018 0.000 2.577 86 S HA 0.295 4.765 4.470 -0.000 0.000 0.219 86 S C 0.448 175.050 174.600 0.003 0.000 0.962 86 S CA -0.232 57.971 58.200 0.004 0.000 0.921 86 S CB -0.223 62.981 63.200 0.007 0.000 0.789 86 S HN 0.805 nan 8.310 nan 0.000 0.497 87 N N 0.375 119.083 118.700 0.012 0.000 3.229 87 N HA 0.237 4.977 4.740 -0.000 0.000 0.315 87 N C 0.531 176.045 175.510 0.007 0.000 1.520 87 N CA -0.635 52.419 53.050 0.008 0.000 0.769 87 N CB 0.819 39.318 38.487 0.019 0.000 1.766 87 N HN -0.095 nan 8.380 nan 0.000 0.618 88 K N 0.048 120.449 120.400 0.002 0.000 2.148 88 K HA 0.049 4.369 4.320 -0.000 0.000 0.204 88 K C -0.033 176.587 176.600 0.033 0.000 1.050 88 K CA 1.199 57.486 56.287 -0.001 0.000 0.942 88 K CB 0.343 32.838 32.500 -0.009 0.000 0.724 88 K HN 0.253 nan 8.250 nan 0.000 0.446 89 R N -0.059 120.468 120.500 0.045 0.000 2.711 89 R HA 0.368 4.708 4.340 -0.000 0.000 0.284 89 R C -0.446 175.914 176.300 0.101 0.000 0.968 89 R CA -0.553 55.592 56.100 0.075 0.000 0.924 89 R CB 1.920 32.251 30.300 0.051 0.000 1.162 89 R HN 0.224 nan 8.270 nan 0.000 0.465 90 G N 0.750 109.638 108.800 0.145 0.000 2.453 90 G HA2 0.636 4.596 3.960 -0.000 0.000 0.323 90 G HA3 0.636 4.596 3.960 -0.000 0.000 0.323 90 G C -1.498 173.571 174.900 0.282 0.000 1.198 90 G CA -0.467 44.738 45.100 0.175 0.000 0.959 90 G HN 0.457 nan 8.290 nan 0.000 0.482 91 F N 1.964 121.939 119.950 0.042 0.000 2.824 91 F HA 0.376 4.903 4.527 -0.000 0.000 0.375 91 F C -0.814 174.997 175.800 0.018 0.000 1.190 91 F CA -1.040 56.983 58.000 0.038 0.000 1.180 91 F CB 1.199 40.218 39.000 0.032 0.000 1.477 91 F HN 0.328 nan 8.300 nan 0.000 0.542 92 N N 3.794 122.438 118.700 -0.093 0.000 2.321 92 N HA 0.199 4.939 4.740 -0.000 0.000 0.299 92 N C -1.033 174.341 175.510 -0.226 0.000 1.048 92 N CA -0.660 52.296 53.050 -0.157 0.000 0.836 92 N CB 1.772 40.216 38.487 -0.070 0.000 1.269 92 N HN 0.594 nan 8.380 nan 0.000 0.486 93 Q N 1.577 121.245 119.800 -0.221 0.000 2.364 93 Q HA 0.178 4.518 4.340 -0.000 0.000 0.267 93 Q C 0.359 176.296 176.000 -0.105 0.000 0.999 93 Q CA 0.269 55.968 55.803 -0.173 0.000 0.886 93 Q CB 0.471 29.115 28.738 -0.157 0.000 1.243 93 Q HN 0.841 nan 8.270 nan 0.000 0.415 94 I N -1.581 118.960 120.570 -0.049 0.000 4.526 94 I HA 0.559 4.729 4.170 -0.000 0.000 0.330 94 I C -0.597 175.517 176.117 -0.005 0.000 1.323 94 I CA -0.406 60.871 61.300 -0.038 0.000 1.218 94 I CB 0.938 38.904 38.000 -0.057 0.000 1.233 94 I HN 0.449 nan 8.210 nan 0.000 0.430 95 D N 1.290 121.717 120.400 0.045 0.000 2.734 95 D HA 0.439 5.079 4.640 -0.000 0.000 0.224 95 D C -1.452 174.934 176.300 0.144 0.000 1.222 95 D CA -0.483 53.563 54.000 0.076 0.000 0.761 95 D CB 1.882 42.727 40.800 0.075 0.000 1.569 95 D HN 0.189 nan 8.370 nan 0.000 0.477 96 K N 2.207 122.532 120.400 -0.125 0.000 2.575 96 K HA 0.528 4.848 4.320 -0.000 0.000 0.255 96 K C -1.920 174.268 176.600 -0.688 0.000 0.953 96 K CA -0.517 55.661 56.287 -0.182 0.000 0.840 96 K CB 1.032 33.393 32.500 -0.231 0.000 1.303 96 K HN 0.684 nan 8.250 nan 0.000 0.438 97 H N 0.450 119.472 119.070 -0.081 0.000 2.905 97 H HA 0.351 4.907 4.556 -0.000 0.000 0.280 97 H C -1.424 173.780 175.328 -0.207 0.000 1.445 97 H CA -0.664 55.160 56.048 -0.373 0.000 1.165 97 H CB 0.759 30.022 29.762 -0.831 0.000 1.857 97 H HN 0.406 nan 8.280 nan 0.000 0.567 98 W N 1.671 123.021 121.300 0.083 0.000 2.251 98 W HA 0.148 4.808 4.660 -0.000 0.000 0.329 98 W C 0.793 177.432 176.519 0.200 0.000 1.234 98 W CA -0.599 56.811 57.345 0.109 0.000 1.228 98 W CB 0.554 30.042 29.460 0.046 0.000 1.135 98 W HN 0.365 nan 8.180 nan 0.000 0.576 99 L N 2.700 124.231 121.223 0.514 0.000 2.089 99 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 99 L C 2.308 179.397 176.870 0.365 0.000 1.079 99 L CA 2.264 57.403 54.840 0.498 0.000 0.758 99 L CB -2.146 40.131 42.059 0.365 0.000 0.891 99 L HN 0.773 nan 8.230 nan 0.000 0.433 100 A N -0.962 122.004 122.820 0.243 0.000 1.917 100 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 100 A C 2.245 179.822 177.584 -0.012 0.000 1.182 100 A CA 2.078 54.163 52.037 0.079 0.000 0.633 100 A CB -0.912 18.108 19.000 0.034 0.000 0.819 100 A HN 0.614 nan 8.150 nan 0.000 0.448 101 H N -2.049 116.974 119.070 -0.080 0.000 2.319 101 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 101 H C 1.814 176.880 175.328 -0.436 0.000 1.092 101 H CA 2.420 58.286 56.048 -0.303 0.000 1.302 101 H CB -0.336 29.163 29.762 -0.438 0.000 1.373 101 H HN 0.531 nan 8.280 nan 0.000 0.497 102 Y N 0.570 120.778 120.300 -0.154 0.000 2.181 102 Y HA -0.232 4.318 4.550 -0.000 0.000 0.288 102 Y C 3.005 178.620 175.900 -0.476 0.000 1.146 102 Y CA 1.686 59.559 58.100 -0.379 0.000 1.164 102 Y CB -0.672 37.799 38.460 0.018 0.000 0.982 102 Y HN 0.407 nan 8.280 nan 0.000 0.515 103 Q N 0.446 119.995 119.800 -0.417 0.000 2.124 103 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 103 Q C 2.333 177.996 176.000 -0.563 0.000 0.977 103 Q CA 2.044 57.230 55.803 -1.027 0.000 0.850 103 Q CB -0.058 28.206 28.738 -0.789 0.000 0.901 103 Q HN 0.616 nan 8.270 nan 0.000 0.429 104 E N 0.504 120.454 120.200 -0.416 0.000 2.150 104 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 104 E C 1.551 177.960 176.600 -0.319 0.000 0.985 104 E CA 1.295 57.497 56.400 -0.330 0.000 0.814 104 E CB -0.577 28.929 29.700 -0.324 0.000 0.752 104 E HN 0.558 nan 8.360 nan 0.000 0.466 105 M N -1.417 117.912 119.600 -0.452 0.000 2.098 105 M HA 0.001 4.481 4.480 -0.000 0.000 0.262 105 M C 1.603 177.887 176.300 -0.028 0.000 1.072 105 M CA 1.569 56.622 55.300 -0.413 0.000 1.133 105 M CB 0.161 32.241 32.600 -0.866 0.000 1.344 105 M HN 0.548 nan 8.290 nan 0.000 0.414 106 W N 0.263 121.594 121.300 0.051 0.000 3.114 106 W HA 0.215 4.875 4.660 -0.000 0.000 0.279 106 W C 0.250 176.880 176.519 0.184 0.000 1.277 106 W CA -0.131 57.360 57.345 0.243 0.000 1.630 106 W CB -0.112 29.725 29.460 0.628 0.000 1.087 106 W HN 0.143 nan 8.180 nan 0.000 0.637 107 K N 0.280 120.714 120.400 0.056 0.000 3.162 107 K HA -0.223 4.097 4.320 -0.000 0.000 0.268 107 K C -0.486 176.146 176.600 0.054 0.000 1.062 107 K CA 0.733 57.009 56.287 -0.019 0.000 0.769 107 K CB -2.935 29.623 32.500 0.097 0.000 1.274 107 K HN 0.254 nan 8.250 nan 0.000 0.478 108 F N -1.062 118.912 119.950 0.039 0.000 2.411 108 F HA 0.576 5.103 4.527 -0.000 0.000 0.324 108 F C 0.852 176.584 175.800 -0.112 0.000 1.086 108 F CA -1.661 56.253 58.000 -0.143 0.000 1.028 108 F CB 0.432 38.960 39.000 -0.786 0.000 1.284 108 F HN -0.120 nan 8.300 nan 0.000 0.501 109 D N 1.265 121.782 120.400 0.196 0.000 2.506 109 D HA -0.083 4.557 4.640 -0.000 0.000 0.234 109 D C 0.689 177.074 176.300 0.140 0.000 1.143 109 D CA 0.556 54.630 54.000 0.124 0.000 0.871 109 D CB 0.705 41.554 40.800 0.081 0.000 1.190 109 D HN 0.571 nan 8.370 nan 0.000 0.459 110 D N 1.697 122.146 120.400 0.082 0.000 2.218 110 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 110 D C 1.574 177.919 176.300 0.075 0.000 0.976 110 D CA 0.823 54.867 54.000 0.074 0.000 0.853 110 D CB 0.020 40.846 40.800 0.043 0.000 0.939 110 D HN 0.446 nan 8.370 nan 0.000 0.481 111 N N 0.097 118.832 118.700 0.058 0.000 2.270 111 N HA -0.119 4.621 4.740 -0.000 0.000 0.181 111 N C 1.587 177.107 175.510 0.018 0.000 1.016 111 N CA 0.357 53.435 53.050 0.046 0.000 0.870 111 N CB -0.072 38.437 38.487 0.036 0.000 0.979 111 N HN 0.011 nan 8.380 nan 0.000 0.431 112 L N 0.073 121.289 121.223 -0.011 0.000 2.109 112 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 112 L C 1.864 178.656 176.870 -0.130 0.000 1.086 112 L CA 1.200 55.955 54.840 -0.142 0.000 0.760 112 L CB -1.190 40.693 42.059 -0.293 0.000 0.910 112 L HN 0.294 nan 8.230 nan 0.000 0.437 113 L N 0.186 121.450 121.223 0.068 0.000 1.989 113 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 113 L C 2.768 179.689 176.870 0.085 0.000 1.071 113 L CA 2.148 57.094 54.840 0.177 0.000 0.749 113 L CB -0.920 41.290 42.059 0.253 0.000 0.890 113 L HN 0.385 nan 8.230 nan 0.000 0.431 114 R N -0.296 120.254 120.500 0.083 0.000 2.115 114 R HA -0.226 4.114 4.340 -0.000 0.000 0.239 114 R C 2.348 178.747 176.300 0.164 0.000 1.133 114 R CA 2.659 58.822 56.100 0.105 0.000 0.935 114 R CB -0.553 29.833 30.300 0.142 0.000 0.853 114 R HN 0.527 nan 8.270 nan 0.000 0.433 115 I N 0.901 121.540 120.570 0.114 0.000 2.151 115 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 115 I C 2.372 178.501 176.117 0.020 0.000 1.080 115 I CA 1.432 62.745 61.300 0.022 0.000 1.339 115 I CB -0.373 37.470 38.000 -0.262 0.000 1.039 115 I HN 0.268 nan 8.210 nan 0.000 0.409 116 L N 0.057 121.267 121.223 -0.022 0.000 2.131 116 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 116 L C 2.736 179.706 176.870 0.165 0.000 1.092 116 L CA 1.218 56.101 54.840 0.071 0.000 0.759 116 L CB -0.491 41.547 42.059 -0.035 0.000 0.903 116 L HN 0.161 nan 8.230 nan 0.000 0.435 117 R N -1.286 119.273 120.500 0.099 0.000 2.115 117 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 117 R C 2.271 178.573 176.300 0.004 0.000 1.111 117 R CA 0.841 56.964 56.100 0.038 0.000 0.976 117 R CB -0.165 30.114 30.300 -0.035 0.000 0.870 117 R HN 0.428 nan 8.270 nan 0.000 0.445 118 H N -1.318 117.861 119.070 0.183 0.000 2.436 118 H HA -0.098 4.458 4.556 -0.000 0.000 0.294 118 H C 1.662 177.111 175.328 0.201 0.000 1.048 118 H CA 1.036 57.197 56.048 0.188 0.000 1.353 118 H CB -0.045 29.892 29.762 0.292 0.000 1.414 118 H HN 0.159 nan 8.280 nan 0.000 0.536 119 F N 1.987 122.089 119.950 0.254 0.000 2.259 119 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 119 F C 2.395 178.192 175.800 -0.006 0.000 1.088 119 F CA 1.752 59.843 58.000 0.152 0.000 1.358 119 F CB -0.261 38.815 39.000 0.127 0.000 1.040 119 F HN 0.075 nan 8.300 nan 0.000 0.505 120 T N -3.450 110.974 114.554 -0.218 0.000 3.037 120 T HA 0.385 4.735 4.350 -0.000 0.000 0.251 120 T C 1.685 176.269 174.700 -0.195 0.000 1.079 120 T CA 0.590 62.493 62.100 -0.328 0.000 1.067 120 T CB 0.029 68.811 68.868 -0.143 0.000 0.948 120 T HN 0.623 nan 8.240 nan 0.000 0.496 121 G N 1.065 109.800 108.800 -0.108 0.000 2.179 121 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 121 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 121 G C 0.660 175.549 174.900 -0.018 0.000 0.990 121 G CA 0.291 45.347 45.100 -0.072 0.000 0.646 121 G HN 0.487 nan 8.290 nan 0.000 0.517 122 E N -0.574 119.633 120.200 0.011 0.000 2.209 122 E HA 0.041 4.391 4.350 -0.000 0.000 0.196 122 E C 0.807 177.384 176.600 -0.039 0.000 0.993 122 E CA 0.709 57.131 56.400 0.037 0.000 0.819 122 E CB 0.043 29.791 29.700 0.080 0.000 0.745 122 E HN 0.550 nan 8.360 nan 0.000 0.477 123 L N 0.929 122.085 121.223 -0.112 0.000 2.381 123 L HA 0.364 4.704 4.340 -0.000 0.000 0.268 123 L C -2.329 174.523 176.870 -0.031 0.000 0.997 123 L CA -2.320 52.414 54.840 -0.178 0.000 0.818 123 L CB 2.254 43.953 42.059 -0.600 0.000 1.310 123 L HN -0.158 nan 8.230 nan 0.000 0.416 124 P HA 0.254 nan 4.420 nan 0.000 0.274 124 P C -2.716 174.725 177.300 0.236 0.000 1.256 124 P CA -1.711 61.455 63.100 0.111 0.000 0.795 124 P CB -0.168 31.577 31.700 0.074 0.000 1.038 125 P HA -0.000 nan 4.420 nan 0.000 0.267 125 P C 0.983 178.302 177.300 0.032 0.000 1.200 125 P CA 0.410 63.470 63.100 -0.066 0.000 0.772 125 P CB -0.025 31.556 31.700 -0.199 0.000 0.855 126 Y N 0.667 120.837 120.300 -0.217 0.000 2.114 126 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 126 Y C 1.728 177.628 175.900 -0.001 0.000 1.165 126 Y CA 0.759 58.785 58.100 -0.123 0.000 1.148 126 Y CB -0.142 38.266 38.460 -0.086 0.000 0.972 126 Y HN 0.515 nan 8.280 nan 0.000 0.504 127 H N -2.953 116.195 119.070 0.131 0.000 2.941 127 H HA 0.263 4.819 4.556 -0.000 0.000 0.344 127 H C 0.250 175.602 175.328 0.039 0.000 1.235 127 H CA -0.280 55.809 56.048 0.069 0.000 1.149 127 H CB 1.190 30.986 29.762 0.056 0.000 1.885 127 H HN -0.097 nan 8.280 nan 0.000 0.558 128 S N -0.478 115.322 115.700 0.165 0.000 2.710 128 S HA 0.030 4.500 4.470 -0.000 0.000 0.224 128 S C 0.001 174.673 174.600 0.119 0.000 0.948 128 S CA -0.126 58.122 58.200 0.080 0.000 0.949 128 S CB -0.759 62.486 63.200 0.075 0.000 0.778 128 S HN 0.545 nan 8.310 nan 0.000 0.498 129 N N 2.107 120.993 118.700 0.309 0.000 2.234 129 N HA 0.139 4.879 4.740 -0.000 0.000 0.227 129 N C 0.206 175.805 175.510 0.149 0.000 1.151 129 N CA 0.082 53.283 53.050 0.252 0.000 0.865 129 N CB 0.833 39.492 38.487 0.286 0.000 1.066 129 N HN 0.586 nan 8.380 nan 0.000 0.515 130 T N -2.519 111.988 114.554 -0.077 0.000 2.726 130 T HA 0.078 4.428 4.350 -0.000 0.000 0.294 130 T C 1.318 176.025 174.700 0.013 0.000 1.013 130 T CA -0.369 61.672 62.100 -0.098 0.000 0.996 130 T CB 1.313 70.030 68.868 -0.253 0.000 1.016 130 T HN 0.037 nan 8.240 nan 0.000 0.529 131 K N -0.246 120.203 120.400 0.081 0.000 2.217 131 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 131 K C 0.316 177.007 176.600 0.153 0.000 1.051 131 K CA 0.880 57.248 56.287 0.135 0.000 0.952 131 K CB 0.165 32.777 32.500 0.186 0.000 0.736 131 K HN 0.719 nan 8.250 nan 0.000 0.453 132 D N -0.623 119.854 120.400 0.128 0.000 2.649 132 D HA 0.160 4.800 4.640 -0.000 0.000 0.249 132 D C -0.080 176.190 176.300 -0.050 0.000 1.112 132 D CA -0.035 53.989 54.000 0.040 0.000 0.850 132 D CB 2.086 42.877 40.800 -0.015 0.000 1.399 132 D HN 0.077 nan 8.370 nan 0.000 0.503 133 K N 2.754 123.132 120.400 -0.036 0.000 2.459 133 K HA 0.026 4.346 4.320 -0.000 0.000 0.193 133 K C 1.673 178.237 176.600 -0.061 0.000 1.030 133 K CA 0.770 57.029 56.287 -0.046 0.000 1.026 133 K CB -0.294 32.194 32.500 -0.019 0.000 0.809 133 K HN 0.491 nan 8.250 nan 0.000 0.504 134 R N -0.582 119.868 120.500 -0.083 0.000 2.237 134 R HA 0.125 4.465 4.340 -0.000 0.000 0.195 134 R C 0.394 176.618 176.300 -0.126 0.000 0.956 134 R CA 0.505 56.553 56.100 -0.087 0.000 1.029 134 R CB 0.362 30.613 30.300 -0.082 0.000 0.972 134 R HN 0.518 nan 8.270 nan 0.000 0.493 135 R N -0.937 119.441 120.500 -0.203 0.000 2.756 135 R HA 0.410 4.750 4.340 -0.000 0.000 0.273 135 R C -1.413 174.662 176.300 -0.374 0.000 1.030 135 R CA -0.761 55.183 56.100 -0.260 0.000 0.887 135 R CB 0.519 30.609 30.300 -0.350 0.000 1.274 135 R HN -0.174 nan 8.270 nan 0.000 0.461 136 M N 0.744 120.128 119.600 -0.359 0.000 2.465 136 M HA 0.548 5.028 4.480 -0.000 0.000 0.316 136 M C -1.141 174.977 176.300 -0.305 0.000 1.121 136 M CA -0.589 54.449 55.300 -0.438 0.000 0.934 136 M CB 1.887 34.104 32.600 -0.638 0.000 1.692 136 M HN 0.402 nan 8.290 nan 0.000 0.444 137 F N 1.507 121.435 119.950 -0.036 0.000 2.377 137 F HA 0.302 4.829 4.527 -0.000 0.000 0.328 137 F C 1.447 177.345 175.800 0.163 0.000 1.094 137 F CA -0.879 57.230 58.000 0.181 0.000 1.093 137 F CB 0.746 39.794 39.000 0.081 0.000 1.214 137 F HN 0.576 nan 8.300 nan 0.000 0.518 138 M N 0.340 120.217 119.600 0.462 0.000 2.195 138 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 138 M C 1.940 178.416 176.300 0.294 0.000 1.066 138 M CA 1.536 57.062 55.300 0.375 0.000 1.089 138 M CB -1.701 30.935 32.600 0.060 0.000 1.377 138 M HN 0.671 nan 8.290 nan 0.000 0.411 139 T N 0.141 114.813 114.554 0.197 0.000 2.881 139 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 139 T C 1.405 176.142 174.700 0.063 0.000 1.068 139 T CA 1.142 63.307 62.100 0.107 0.000 1.131 139 T CB -0.213 68.688 68.868 0.056 0.000 0.871 139 T HN 0.520 nan 8.240 nan 0.000 0.479 140 E N -0.356 119.833 120.200 -0.019 0.000 2.476 140 E HA 0.172 4.522 4.350 -0.000 0.000 0.191 140 E C -0.427 176.010 176.600 -0.272 0.000 1.064 140 E CA -0.176 56.127 56.400 -0.161 0.000 0.866 140 E CB 0.141 29.688 29.700 -0.256 0.000 0.952 140 E HN 0.409 nan 8.360 nan 0.000 0.492 141 F N 0.727 120.687 119.950 0.016 0.000 2.450 141 F HA 0.193 4.720 4.527 -0.000 0.000 0.328 141 F C 1.170 177.008 175.800 0.065 0.000 1.068 141 F CA -1.232 56.784 58.000 0.027 0.000 1.007 141 F CB 0.950 39.954 39.000 0.005 0.000 1.251 141 F HN -0.204 nan 8.300 nan 0.000 0.492 142 S N 0.342 116.234 115.700 0.319 0.000 2.587 142 S HA 0.006 4.476 4.470 -0.000 0.000 0.260 142 S C 0.926 175.616 174.600 0.151 0.000 1.353 142 S CA -0.463 57.851 58.200 0.191 0.000 0.995 142 S CB 0.806 64.105 63.200 0.166 0.000 0.912 142 S HN 0.701 nan 8.310 nan 0.000 0.568 143 Q N 0.506 120.366 119.800 0.100 0.000 2.124 143 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 143 Q C 2.073 178.109 176.000 0.060 0.000 0.977 143 Q CA 2.193 58.039 55.803 0.072 0.000 0.850 143 Q CB -0.414 28.355 28.738 0.052 0.000 0.901 143 Q HN 0.921 nan 8.270 nan 0.000 0.429 144 E N -0.086 120.151 120.200 0.062 0.000 2.051 144 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 144 E C 1.523 178.143 176.600 0.034 0.000 0.991 144 E CA 1.387 57.815 56.400 0.046 0.000 0.799 144 E CB -0.021 29.708 29.700 0.048 0.000 0.748 144 E HN 0.524 nan 8.360 nan 0.000 0.449 145 E N -0.004 120.226 120.200 0.049 0.000 2.274 145 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 145 E C 2.175 178.720 176.600 -0.091 0.000 0.996 145 E CA 0.475 56.864 56.400 -0.018 0.000 0.840 145 E CB 0.037 29.744 29.700 0.011 0.000 0.772 145 E HN 0.385 nan 8.360 nan 0.000 0.491 146 Q N 0.460 120.254 119.800 -0.010 0.000 2.119 146 Q HA -0.093 4.247 4.340 -0.000 0.000 0.201 146 Q C 1.825 177.805 176.000 -0.034 0.000 0.972 146 Q CA 0.801 56.590 55.803 -0.024 0.000 0.847 146 Q CB 0.107 28.873 28.738 0.048 0.000 0.903 146 Q HN 0.203 nan 8.270 nan 0.000 0.433 147 N N 0.586 119.282 118.700 -0.007 0.000 2.216 147 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 147 N C 1.788 177.300 175.510 0.003 0.000 1.017 147 N CA 0.867 53.919 53.050 0.002 0.000 0.861 147 N CB -0.081 38.415 38.487 0.015 0.000 0.986 147 N HN 0.253 nan 8.380 nan 0.000 0.428 148 I N 0.650 121.213 120.570 -0.010 0.000 2.151 148 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 148 I C 2.059 178.182 176.117 0.009 0.000 1.080 148 I CA 0.988 62.290 61.300 0.003 0.000 1.339 148 I CB -0.365 37.618 38.000 -0.028 0.000 1.039 148 I HN -0.085 nan 8.210 nan 0.000 0.409 149 V N 1.092 120.965 119.914 -0.069 0.000 2.223 149 V HA -0.288 3.832 4.120 -0.000 0.000 0.244 149 V C 2.417 178.528 176.094 0.027 0.000 1.045 149 V CA 1.850 64.102 62.300 -0.080 0.000 1.000 149 V CB -0.666 31.033 31.823 -0.208 0.000 0.635 149 V HN 0.335 nan 8.190 nan 0.000 0.445 150 L N 0.535 121.757 121.223 -0.002 0.000 2.051 150 L HA -0.247 4.093 4.340 -0.000 0.000 0.214 150 L C 2.531 179.434 176.870 0.055 0.000 1.076 150 L CA 1.828 56.685 54.840 0.030 0.000 0.758 150 L CB -0.856 41.208 42.059 0.007 0.000 0.890 150 L HN 0.429 nan 8.230 nan 0.000 0.433 151 N N -0.922 117.811 118.700 0.055 0.000 2.120 151 N HA -0.235 4.505 4.740 -0.000 0.000 0.188 151 N C 1.470 177.015 175.510 0.058 0.000 1.024 151 N CA 1.396 54.473 53.050 0.046 0.000 0.852 151 N CB -0.542 37.974 38.487 0.048 0.000 1.003 151 N HN 0.436 nan 8.380 nan 0.000 0.424 152 W N 2.247 123.527 121.300 -0.032 0.000 2.338 152 W HA -0.051 4.609 4.660 -0.000 0.000 0.304 152 W C 1.967 178.473 176.519 -0.021 0.000 1.212 152 W CA 1.085 58.415 57.345 -0.025 0.000 1.264 152 W CB -0.410 29.018 29.460 -0.053 0.000 1.142 152 W HN -0.030 nan 8.180 nan 0.000 0.512 153 L N 0.143 121.444 121.223 0.131 0.000 1.943 153 L HA -0.265 4.075 4.340 -0.000 0.000 0.215 153 L C 2.538 179.373 176.870 -0.058 0.000 1.074 153 L CA 2.063 56.934 54.840 0.052 0.000 0.759 153 L CB -1.401 40.804 42.059 0.245 0.000 0.888 153 L HN -0.060 nan 8.230 nan 0.000 0.433 154 E N 0.801 120.988 120.200 -0.020 0.000 2.169 154 E HA -0.315 4.035 4.350 -0.000 0.000 0.202 154 E C 2.029 178.539 176.600 -0.150 0.000 1.016 154 E CA 1.884 58.237 56.400 -0.077 0.000 0.817 154 E CB -0.163 29.502 29.700 -0.060 0.000 0.736 154 E HN 0.257 nan 8.360 nan 0.000 0.462 155 K N -0.732 119.538 120.400 -0.217 0.000 2.288 155 K HA -0.007 4.313 4.320 -0.000 0.000 0.201 155 K C 0.450 176.830 176.600 -0.365 0.000 1.048 155 K CA 1.170 57.299 56.287 -0.264 0.000 0.956 155 K CB 0.174 32.516 32.500 -0.262 0.000 0.746 155 K HN 0.079 nan 8.250 nan 0.000 0.461 156 N N 0.571 118.949 118.700 -0.536 0.000 2.351 156 N HA 0.026 4.766 4.740 -0.000 0.000 0.254 156 N C 0.412 175.700 175.510 -0.371 0.000 1.241 156 N CA -0.080 52.623 53.050 -0.579 0.000 0.883 156 N CB 0.688 38.511 38.487 -1.106 0.000 1.202 156 N HN 0.166 nan 8.380 nan 0.000 0.512 157 R N 0.587 120.976 120.500 -0.185 0.000 2.119 157 R HA -0.096 4.244 4.340 -0.000 0.000 0.246 157 R C 1.353 177.666 176.300 0.022 0.000 1.146 157 R CA 1.555 57.653 56.100 -0.003 0.000 0.962 157 R CB 0.080 30.293 30.300 -0.144 0.000 0.863 157 R HN -0.035 nan 8.270 nan 0.000 0.442 158 V N 1.002 120.869 119.914 -0.078 0.000 2.591 158 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 158 V C 2.301 178.355 176.094 -0.066 0.000 1.053 158 V CA 1.093 63.360 62.300 -0.055 0.000 1.068 158 V CB -0.288 31.497 31.823 -0.063 0.000 0.689 158 V HN 0.390 nan 8.190 nan 0.000 0.462 159 L N -0.254 120.884 121.223 -0.143 0.000 2.046 159 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 159 L C 2.379 179.101 176.870 -0.247 0.000 1.077 159 L CA 1.583 56.327 54.840 -0.160 0.000 0.747 159 L CB -0.042 41.881 42.059 -0.226 0.000 0.896 159 L HN 0.204 nan 8.230 nan 0.000 0.432 160 V N -0.268 119.382 119.914 -0.439 0.000 2.323 160 V HA -0.270 3.850 4.120 -0.000 0.000 0.244 160 V C 2.354 178.354 176.094 -0.156 0.000 1.041 160 V CA 1.400 63.322 62.300 -0.630 0.000 1.025 160 V CB -0.230 31.068 31.823 -0.874 0.000 0.656 160 V HN 0.370 nan 8.190 nan 0.000 0.451 161 L N 0.720 121.989 121.223 0.076 0.000 2.046 161 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 161 L C 2.744 179.666 176.870 0.086 0.000 1.077 161 L CA 2.854 57.801 54.840 0.179 0.000 0.747 161 L CB -0.833 41.345 42.059 0.198 0.000 0.896 161 L HN 0.623 nan 8.230 nan 0.000 0.432 162 T N -4.578 110.013 114.554 0.061 0.000 2.777 162 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 162 T C 1.716 176.476 174.700 0.099 0.000 1.040 162 T CA 1.147 63.285 62.100 0.064 0.000 1.141 162 T CB -0.643 68.254 68.868 0.048 0.000 0.868 162 T HN 0.265 nan 8.240 nan 0.000 0.444 163 D N 1.723 122.219 120.400 0.160 0.000 2.218 163 D HA -0.012 4.628 4.640 -0.000 0.000 0.204 163 D C 2.014 178.439 176.300 0.209 0.000 0.976 163 D CA 1.116 55.269 54.000 0.255 0.000 0.853 163 D CB -0.228 40.893 40.800 0.535 0.000 0.939 163 D HN 0.744 nan 8.370 nan 0.000 0.481 164 I N -3.133 117.512 120.570 0.125 0.000 3.427 164 I HA 0.034 4.204 4.170 -0.000 0.000 0.288 164 I C 1.405 177.523 176.117 0.003 0.000 1.249 164 I CA 0.311 61.615 61.300 0.007 0.000 1.421 164 I CB 0.305 38.133 38.000 -0.287 0.000 1.086 164 I HN -0.168 nan 8.210 nan 0.000 0.448 165 L N 0.503 121.743 121.223 0.029 0.000 2.547 165 L HA 0.308 4.648 4.340 -0.000 0.000 0.218 165 L C 2.397 179.290 176.870 0.037 0.000 1.048 165 L CA 1.103 55.955 54.840 0.020 0.000 0.859 165 L CB -0.556 41.519 42.059 0.027 0.000 1.128 165 L HN 0.176 nan 8.230 nan 0.000 0.483 166 R N -0.922 119.609 120.500 0.051 0.000 2.087 166 R HA 0.386 4.726 4.340 -0.000 0.000 0.213 166 R C 0.671 177.016 176.300 0.076 0.000 1.137 166 R CA 0.868 56.997 56.100 0.049 0.000 1.022 166 R CB 0.224 30.544 30.300 0.033 0.000 0.920 166 R HN 0.316 nan 8.270 nan 0.000 0.451 167 G N 0.541 109.397 108.800 0.095 0.000 2.660 167 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.247 167 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.247 167 G C -1.243 173.719 174.900 0.103 0.000 1.328 167 G CA -0.391 44.778 45.100 0.116 0.000 0.884 167 G HN 0.368 nan 8.290 nan 0.000 0.531 168 R N -0.461 120.103 120.500 0.108 0.000 2.837 168 R HA 0.694 5.034 4.340 -0.000 0.000 0.271 168 R C 0.746 177.097 176.300 0.086 0.000 0.993 168 R CA -0.064 56.086 56.100 0.084 0.000 0.931 168 R CB 1.481 31.827 30.300 0.076 0.000 1.206 168 R HN 2.561 nan 8.270 nan 0.000 0.474 169 G N 0.148 108.979 108.800 0.051 0.000 2.575 169 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 169 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 169 G C -0.256 174.647 174.900 0.005 0.000 1.264 169 G CA -0.095 45.023 45.100 0.030 0.000 0.935 169 G HN 0.962 nan 8.290 nan 0.000 0.568 170 D N -1.536 118.840 120.400 -0.040 0.000 2.531 170 D HA 0.534 5.174 4.640 -0.000 0.000 0.239 170 D C 1.050 177.265 176.300 -0.141 0.000 1.144 170 D CA 0.954 54.813 54.000 -0.235 0.000 0.869 170 D CB -0.427 40.190 40.800 -0.305 0.000 1.160 170 D HN 1.764 nan 8.370 nan 0.000 0.484 171 F N -1.350 118.519 119.950 -0.135 0.000 2.795 171 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 171 F C 1.527 177.316 175.800 -0.018 0.000 0.699 171 F CA 0.073 57.959 58.000 -0.190 0.000 1.384 171 F CB -1.947 36.664 39.000 -0.649 0.000 1.672 171 F HN 0.948 nan 8.300 nan 0.000 0.345 172 A N 0.438 123.342 122.820 0.140 0.000 2.445 172 A HA 0.676 4.996 4.320 -0.000 0.000 0.242 172 A C 0.874 178.519 177.584 0.102 0.000 1.075 172 A CA 0.131 52.242 52.037 0.124 0.000 0.777 172 A CB 0.276 19.319 19.000 0.072 0.000 1.013 172 A HN 1.235 nan 8.150 nan 0.000 0.493 173 A N 0.842 123.717 122.820 0.092 0.000 2.520 173 A HA 0.400 4.720 4.320 -0.000 0.000 0.245 173 A C 0.707 178.299 177.584 0.013 0.000 1.072 173 A CA 0.698 52.779 52.037 0.073 0.000 0.761 173 A CB 0.054 19.090 19.000 0.060 0.000 1.004 173 A HN 0.966 nan 8.150 nan 0.000 0.499 174 E N 0.957 121.164 120.200 0.010 0.000 2.541 174 E HA 0.229 4.579 4.350 -0.000 0.000 0.219 174 E C -1.035 175.235 176.600 -0.550 0.000 0.922 174 E CA 0.230 56.497 56.400 -0.221 0.000 1.095 174 E CB 0.337 29.986 29.700 -0.086 0.000 1.112 174 E HN 0.704 nan 8.360 nan 0.000 0.516 175 W N -0.561 120.748 121.300 0.015 0.000 3.372 175 W HA 0.565 5.225 4.660 0.000 0.000 0.315 175 W C -1.327 175.176 176.519 -0.027 0.000 1.223 175 W CA -0.831 56.508 57.345 -0.010 0.000 1.202 175 W CB 1.399 30.842 29.460 -0.028 0.000 1.367 175 W HN -0.378 nan 8.180 nan 0.000 0.531 176 V N 4.220 124.243 119.914 0.181 0.000 2.409 176 V HA 0.489 4.609 4.120 -0.000 0.000 0.291 176 V C -0.978 175.134 176.094 0.031 0.000 1.020 176 V CA -0.910 61.437 62.300 0.078 0.000 0.848 176 V CB 1.333 33.184 31.823 0.047 0.000 0.990 176 V HN 0.388 nan 8.190 nan 0.000 0.430 177 L N 7.522 128.726 121.223 -0.032 0.000 2.316 177 L HA 0.702 5.042 4.340 -0.000 0.000 0.280 177 L C -0.538 176.288 176.870 -0.073 0.000 1.006 177 L CA -0.012 54.751 54.840 -0.128 0.000 0.836 177 L CB 1.632 43.510 42.059 -0.302 0.000 1.221 177 L HN 0.401 nan 8.230 nan 0.000 0.418 178 V N 4.447 124.297 119.914 -0.106 0.000 2.481 178 V HA 0.829 4.949 4.120 -0.000 0.000 0.286 178 V C 0.440 176.538 176.094 0.007 0.000 1.042 178 V CA -0.237 62.005 62.300 -0.097 0.000 0.928 178 V CB 1.225 32.882 31.823 -0.276 0.000 0.986 178 V HN 0.965 nan 8.190 nan 0.000 0.462 179 A N 4.398 127.242 122.820 0.041 0.000 2.285 179 A HA 0.646 4.966 4.320 -0.000 0.000 0.310 179 A C -0.460 177.083 177.584 -0.068 0.000 1.266 179 A CA -0.529 51.452 52.037 -0.094 0.000 0.832 179 A CB 0.899 19.938 19.000 0.065 0.000 1.163 179 A HN 0.812 nan 8.150 nan 0.000 0.499 180 Q N 1.733 121.479 119.800 -0.090 0.000 2.348 180 Q HA 0.592 4.932 4.340 -0.000 0.000 0.265 180 Q C -0.470 175.405 176.000 -0.208 0.000 0.998 180 Q CA -0.406 55.359 55.803 -0.063 0.000 0.831 180 Q CB 0.961 29.715 28.738 0.027 0.000 1.251 180 Q HN 0.666 nan 8.270 nan 0.000 0.456 181 K N 3.010 123.330 120.400 -0.134 0.000 2.449 181 K HA 0.605 4.925 4.320 -0.000 0.000 0.257 181 K C 0.135 176.691 176.600 -0.074 0.000 0.989 181 K CA 0.263 56.476 56.287 -0.123 0.000 0.916 181 K CB 0.756 33.210 32.500 -0.075 0.000 1.136 181 K HN 0.627 nan 8.250 nan 0.000 0.439 182 V N 0.202 120.066 119.914 -0.083 0.000 2.283 182 V HA 0.039 4.159 4.120 -0.000 0.000 0.239 182 V C 1.839 177.911 176.094 -0.036 0.000 1.035 182 V CA 3.101 65.367 62.300 -0.056 0.000 1.018 182 V CB -0.283 31.499 31.823 -0.068 0.000 0.658 182 V HN 1.178 nan 8.190 nan 0.000 0.459 183 S N -3.302 112.378 115.700 -0.035 0.000 5.096 183 S HA 0.155 4.625 4.470 -0.000 0.000 0.162 183 S C 1.700 176.293 174.600 -0.012 0.000 1.106 183 S CA 1.698 59.888 58.200 -0.018 0.000 1.330 183 S CB -0.639 62.552 63.200 -0.016 0.000 1.881 183 S HN 1.172 nan 8.310 nan 0.000 0.584 184 N N 2.078 120.769 118.700 -0.015 0.000 2.335 184 N HA 0.381 5.121 4.740 -0.000 0.000 0.197 184 N C 1.083 176.589 175.510 -0.007 0.000 1.045 184 N CA 1.051 54.098 53.050 -0.006 0.000 0.928 184 N CB -1.728 36.755 38.487 -0.006 0.000 1.118 184 N HN 1.070 nan 8.380 nan 0.000 0.471 185 N N -0.676 118.011 118.700 -0.021 0.000 2.294 185 N HA 0.692 5.432 4.740 -0.000 0.000 0.248 185 N C 0.071 175.535 175.510 -0.076 0.000 1.300 185 N CA 0.317 53.350 53.050 -0.028 0.000 0.925 185 N CB 0.455 38.922 38.487 -0.035 0.000 1.188 185 N HN 1.573 nan 8.380 nan 0.000 0.512 186 A N -0.857 121.890 122.820 -0.122 0.000 2.599 186 A HA 0.719 5.039 4.320 -0.000 0.000 0.294 186 A C -0.570 176.755 177.584 -0.432 0.000 1.055 186 A CA -0.508 51.346 52.037 -0.305 0.000 0.683 186 A CB 1.002 19.795 19.000 -0.346 0.000 1.278 186 A HN 1.237 nan 8.150 nan 0.000 0.412 187 R N 0.207 120.352 120.500 -0.591 0.000 2.905 187 R HA 0.858 5.198 4.340 -0.000 0.000 0.260 187 R C -1.489 174.604 176.300 -0.343 0.000 1.086 187 R CA -0.917 54.983 56.100 -0.332 0.000 0.978 187 R CB 1.464 31.649 30.300 -0.191 0.000 1.215 187 R HN 0.662 nan 8.270 nan 0.000 0.480 188 W N 0.467 122.041 121.300 0.457 0.000 3.138 188 W HA 0.544 5.204 4.660 -0.000 0.000 0.331 188 W C -1.247 175.564 176.519 0.487 0.000 1.166 188 W CA -0.922 56.733 57.345 0.516 0.000 1.212 188 W CB 2.375 32.216 29.460 0.635 0.000 1.399 188 W HN 0.404 nan 8.180 nan 0.000 0.514 189 I N 3.394 124.174 120.570 0.349 0.000 2.686 189 I HA 0.584 4.754 4.170 -0.000 0.000 0.295 189 I C -1.917 174.195 176.117 -0.009 0.000 1.114 189 I CA -0.956 60.405 61.300 0.100 0.000 1.038 189 I CB 1.971 39.753 38.000 -0.364 0.000 1.238 189 I HN 0.188 nan 8.210 nan 0.000 0.420 190 L N 7.566 128.818 121.223 0.048 0.000 2.415 190 L HA 0.653 4.993 4.340 -0.000 0.000 0.268 190 L C -1.255 175.715 176.870 0.166 0.000 0.984 190 L CA -0.208 54.641 54.840 0.016 0.000 0.853 190 L CB 0.644 42.636 42.059 -0.112 0.000 1.215 190 L HN 0.507 nan 8.230 nan 0.000 0.419 191 R N 2.780 123.385 120.500 0.175 0.000 2.787 191 R HA 0.434 4.774 4.340 -0.000 0.000 0.271 191 R C -0.322 176.112 176.300 0.223 0.000 0.993 191 R CA -0.826 55.390 56.100 0.194 0.000 0.993 191 R CB 1.333 31.672 30.300 0.065 0.000 1.155 191 R HN 0.687 nan 8.270 nan 0.000 0.486 192 N N 0.925 119.628 118.700 0.005 0.000 2.482 192 N HA -0.036 4.704 4.740 -0.000 0.000 0.260 192 N C 1.077 176.418 175.510 -0.282 0.000 1.236 192 N CA -0.190 52.549 53.050 -0.518 0.000 0.938 192 N CB 0.885 38.997 38.487 -0.625 0.000 1.128 192 N HN 0.404 nan 8.380 nan 0.000 0.448 193 I N 3.420 123.779 120.570 -0.351 0.000 2.264 193 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 193 I C 1.531 177.590 176.117 -0.097 0.000 1.111 193 I CA 1.398 62.604 61.300 -0.158 0.000 1.382 193 I CB -0.530 37.381 38.000 -0.149 0.000 1.060 193 I HN 0.588 nan 8.210 nan 0.000 0.418 194 N N 0.876 119.492 118.700 -0.141 0.000 2.149 194 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 194 N C 1.662 177.150 175.510 -0.037 0.000 1.019 194 N CA 1.621 54.623 53.050 -0.081 0.000 0.857 194 N CB -0.326 38.101 38.487 -0.099 0.000 0.997 194 N HN 0.573 nan 8.380 nan 0.000 0.426 195 E N -0.263 119.913 120.200 -0.040 0.000 2.285 195 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 195 E C 1.583 178.211 176.600 0.046 0.000 0.997 195 E CA 0.376 56.775 56.400 -0.001 0.000 0.845 195 E CB 0.226 29.922 29.700 -0.006 0.000 0.782 195 E HN 0.123 nan 8.360 nan 0.000 0.491 196 V N 1.283 121.238 119.914 0.068 0.000 2.488 196 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 196 V C 2.173 178.415 176.094 0.246 0.000 1.046 196 V CA 1.115 63.526 62.300 0.186 0.000 1.053 196 V CB -0.264 31.654 31.823 0.159 0.000 0.679 196 V HN 0.233 nan 8.190 nan 0.000 0.458 197 L N 0.014 121.315 121.223 0.130 0.000 2.141 197 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 197 L C 2.624 179.546 176.870 0.088 0.000 1.094 197 L CA 1.305 56.214 54.840 0.115 0.000 0.763 197 L CB -0.493 41.597 42.059 0.051 0.000 0.908 197 L HN 0.380 nan 8.230 nan 0.000 0.437 198 Q N 0.002 119.839 119.800 0.062 0.000 2.020 198 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 198 Q C 2.112 178.126 176.000 0.024 0.000 0.982 198 Q CA 2.123 57.943 55.803 0.028 0.000 0.838 198 Q CB -0.333 28.418 28.738 0.022 0.000 0.899 198 Q HN 0.518 nan 8.270 nan 0.000 0.423 199 H N -0.920 118.108 119.070 -0.071 0.000 2.256 199 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 199 H C 1.352 176.549 175.328 -0.220 0.000 1.071 199 H CA 2.395 58.328 56.048 -0.192 0.000 1.280 199 H CB -0.545 29.020 29.762 -0.330 0.000 1.370 199 H HN 0.401 nan 8.280 nan 0.000 0.490 200 Y N -0.558 119.731 120.300 -0.017 0.000 2.509 200 Y HA 0.074 4.624 4.550 -0.000 0.000 0.293 200 Y C 2.552 178.398 175.900 -0.089 0.000 1.133 200 Y CA 0.919 58.979 58.100 -0.066 0.000 1.283 200 Y CB -0.144 38.363 38.460 0.078 0.000 1.001 200 Y HN 0.383 nan 8.280 nan 0.000 0.555 201 G N -0.826 107.988 108.800 0.022 0.000 3.141 201 G HA2 0.061 4.021 3.960 -0.000 0.000 0.218 201 G HA3 0.061 4.021 3.960 -0.000 0.000 0.218 201 G C 0.076 174.880 174.900 -0.160 0.000 1.170 201 G CA 0.166 45.218 45.100 -0.080 0.000 0.769 201 G HN 0.277 nan 8.290 nan 0.000 0.546 202 S N -0.561 115.041 115.700 -0.163 0.000 2.475 202 S HA 0.842 5.312 4.470 -0.000 0.000 0.298 202 S C 0.082 174.577 174.600 -0.174 0.000 1.119 202 S CA -0.131 57.969 58.200 -0.166 0.000 1.085 202 S CB 2.409 65.516 63.200 -0.154 0.000 1.028 202 S HN 1.371 nan 8.310 nan 0.000 0.489 203 G N 1.767 110.479 108.800 -0.148 0.000 2.354 203 G HA2 0.264 4.224 3.960 -0.000 0.000 0.582 203 G HA3 0.264 4.224 3.960 -0.000 0.000 0.582 203 G C -1.691 173.134 174.900 -0.125 0.000 1.316 203 G CA -0.364 44.663 45.100 -0.123 0.000 0.995 203 G HN 1.051 nan 8.290 nan 0.000 0.573 204 D N -0.893 119.452 120.400 -0.092 0.000 2.294 204 D HA 0.538 5.178 4.640 -0.000 0.000 0.250 204 D C 0.411 176.660 176.300 -0.086 0.000 1.058 204 D CA -0.864 53.085 54.000 -0.085 0.000 0.950 204 D CB 1.205 41.973 40.800 -0.053 0.000 1.158 204 D HN 0.562 nan 8.370 nan 0.000 0.453 205 I N 1.605 122.128 120.570 -0.077 0.000 2.316 205 I HA 0.124 4.294 4.170 -0.000 0.000 0.286 205 I C 0.327 176.446 176.117 0.003 0.000 1.107 205 I CA -0.264 61.016 61.300 -0.034 0.000 1.219 205 I CB 0.043 38.029 38.000 -0.025 0.000 1.455 205 I HN 0.402 nan 8.210 nan 0.000 0.498 206 S N 5.778 121.485 115.700 0.012 0.000 2.801 206 S HA 0.712 5.182 4.470 -0.000 0.000 0.312 206 S C -0.216 174.397 174.600 0.022 0.000 1.112 206 S CA -0.929 57.279 58.200 0.012 0.000 0.943 206 S CB 1.668 64.871 63.200 0.005 0.000 1.269 206 S HN 0.307 nan 8.310 nan 0.000 0.558 207 L N 1.167 122.399 121.223 0.016 0.000 2.472 207 L HA 0.593 4.933 4.340 -0.000 0.000 0.256 207 L C 0.595 177.483 176.870 0.030 0.000 1.111 207 L CA -0.693 54.158 54.840 0.019 0.000 0.800 207 L CB 1.426 43.496 42.059 0.019 0.000 1.286 207 L HN 1.011 nan 8.230 nan 0.000 0.479 208 S N -1.638 114.087 115.700 0.042 0.000 2.715 208 S HA 0.507 4.977 4.470 -0.000 0.000 0.307 208 S C -2.136 172.477 174.600 0.021 0.000 1.119 208 S CA -1.163 57.061 58.200 0.039 0.000 0.937 208 S CB 1.458 64.697 63.200 0.064 0.000 1.150 208 S HN 0.335 nan 8.310 nan 0.000 0.521 209 P HA -0.074 nan 4.420 nan 0.000 0.214 209 P C 0.965 178.238 177.300 -0.045 0.000 1.169 209 P CA 1.361 64.449 63.100 -0.020 0.000 0.908 209 P CB 0.037 31.722 31.700 -0.024 0.000 0.791 210 R N -1.950 118.521 120.500 -0.048 0.000 2.320 210 R HA 0.281 4.621 4.340 -0.000 0.000 0.211 210 R C 0.890 177.107 176.300 -0.138 0.000 0.931 210 R CA 0.684 56.706 56.100 -0.129 0.000 1.071 210 R CB -0.264 29.970 30.300 -0.110 0.000 1.025 210 R HN 0.275 nan 8.270 nan 0.000 0.495 211 G N 0.200 109.011 108.800 0.019 0.000 2.135 211 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.183 211 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.183 211 G C 0.056 175.158 174.900 0.336 0.000 1.004 211 G CA -0.009 45.186 45.100 0.158 0.000 0.677 211 G HN 0.288 nan 8.290 nan 0.000 0.512 212 S N -1.063 114.794 115.700 0.262 0.000 2.618 212 S HA 0.852 5.322 4.470 -0.000 0.000 0.284 212 S C 0.309 174.972 174.600 0.104 0.000 1.102 212 S CA -0.481 57.904 58.200 0.308 0.000 0.984 212 S CB 0.996 64.395 63.200 0.333 0.000 1.280 212 S HN 0.396 nan 8.310 nan 0.000 0.525 213 I N 1.328 121.949 120.570 0.086 0.000 2.509 213 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 213 I C -0.770 175.413 176.117 0.110 0.000 1.020 213 I CA -0.371 60.952 61.300 0.037 0.000 1.088 213 I CB 1.702 39.675 38.000 -0.045 0.000 1.267 213 I HN 0.477 nan 8.210 nan 0.000 0.430 214 N N 5.253 124.018 118.700 0.108 0.000 2.527 214 N HA 0.253 4.993 4.740 -0.000 0.000 0.236 214 N C -1.057 174.555 175.510 0.171 0.000 0.999 214 N CA -0.401 52.727 53.050 0.130 0.000 0.935 214 N CB 0.927 39.458 38.487 0.074 0.000 1.132 214 N HN 0.422 nan 8.380 nan 0.000 0.511 215 F N 3.739 123.729 119.950 0.067 0.000 2.395 215 F HA 0.372 4.899 4.527 -0.000 0.000 0.347 215 F C 1.120 176.963 175.800 0.073 0.000 1.157 215 F CA 0.022 58.063 58.000 0.069 0.000 1.272 215 F CB -0.490 38.585 39.000 0.126 0.000 1.607 215 F HN 0.646 nan 8.300 nan 0.000 0.571 216 G N 4.528 113.222 108.800 -0.177 0.000 2.536 216 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.277 216 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.277 216 G C 0.935 175.826 174.900 -0.016 0.000 1.155 216 G CA 0.186 45.181 45.100 -0.175 0.000 0.960 216 G HN 0.546 nan 8.290 nan 0.000 0.544 217 R N -0.218 120.312 120.500 0.050 0.000 2.432 217 R HA 0.417 4.757 4.340 -0.000 0.000 0.260 217 R C 0.043 176.532 176.300 0.315 0.000 0.935 217 R CA 0.137 56.319 56.100 0.135 0.000 1.080 217 R CB 1.027 31.325 30.300 -0.004 0.000 1.155 217 R HN 0.287 nan 8.270 nan 0.000 0.531 218 V N 1.231 121.339 119.914 0.323 0.000 2.472 218 V HA 0.232 4.352 4.120 -0.000 0.000 0.290 218 V C 0.452 176.752 176.094 0.342 0.000 1.037 218 V CA -0.445 62.068 62.300 0.355 0.000 0.908 218 V CB 1.861 33.961 31.823 0.461 0.000 0.985 218 V HN 0.018 nan 8.190 nan 0.000 0.454 219 T N 5.773 120.505 114.554 0.295 0.000 2.875 219 T HA 0.628 4.978 4.350 -0.000 0.000 0.284 219 T C -0.190 174.596 174.700 0.143 0.000 0.995 219 T CA -0.097 62.152 62.100 0.248 0.000 1.060 219 T CB 0.697 69.755 68.868 0.317 0.000 0.967 219 T HN 0.395 nan 8.240 nan 0.000 0.476 220 I N 3.756 124.361 120.570 0.058 0.000 2.404 220 I HA 0.500 4.670 4.170 -0.000 0.000 0.293 220 I C 0.068 176.209 176.117 0.041 0.000 0.992 220 I CA -0.746 60.449 61.300 -0.176 0.000 1.149 220 I CB 1.569 39.392 38.000 -0.295 0.000 1.315 220 I HN 0.693 nan 8.210 nan 0.000 0.446 221 Q N 5.342 125.137 119.800 -0.008 0.000 2.648 221 Q HA 0.485 4.825 4.340 -0.000 0.000 0.300 221 Q C -1.069 174.836 176.000 -0.158 0.000 0.954 221 Q CA -1.208 54.641 55.803 0.075 0.000 0.757 221 Q CB 1.849 30.639 28.738 0.086 0.000 1.482 221 Q HN 0.582 nan 8.270 nan 0.000 0.437 222 R N 0.949 121.234 120.500 -0.358 0.000 2.389 222 R HA 0.069 4.409 4.340 -0.000 0.000 0.295 222 R C 0.754 176.924 176.300 -0.215 0.000 1.075 222 R CA -0.169 55.687 56.100 -0.406 0.000 1.005 222 R CB 0.801 30.790 30.300 -0.520 0.000 0.987 222 R HN 0.756 nan 8.270 nan 0.000 0.452 223 K N 3.866 124.150 120.400 -0.194 0.000 2.015 223 K HA -0.131 4.189 4.320 -0.000 0.000 0.216 223 K C 0.533 177.063 176.600 -0.117 0.000 1.052 223 K CA 2.113 58.306 56.287 -0.157 0.000 0.937 223 K CB -0.770 31.615 32.500 -0.192 0.000 0.719 223 K HN 0.972 nan 8.250 nan 0.000 0.446 224 G N -1.850 106.879 108.800 -0.118 0.000 2.796 224 G HA2 0.178 4.138 3.960 -0.000 0.000 0.226 224 G HA3 0.178 4.138 3.960 -0.000 0.000 0.226 224 G C 0.703 175.568 174.900 -0.059 0.000 1.381 224 G CA 0.042 45.095 45.100 -0.078 0.000 0.867 224 G HN 1.184 nan 8.290 nan 0.000 0.552 225 G N -0.618 108.161 108.800 -0.034 0.000 2.578 225 G HA2 0.151 4.111 3.960 -0.000 0.000 0.275 225 G HA3 0.151 4.111 3.960 -0.000 0.000 0.275 225 G C 0.412 175.294 174.900 -0.031 0.000 1.271 225 G CA 1.256 46.341 45.100 -0.025 0.000 0.941 225 G HN 2.560 nan 8.290 nan 0.000 0.564 226 D N -0.497 119.887 120.400 -0.027 0.000 2.981 226 D HA -0.154 4.486 4.640 -0.000 0.000 0.223 226 D C 0.936 177.230 176.300 -0.011 0.000 1.151 226 D CA 1.800 55.786 54.000 -0.024 0.000 0.827 226 D CB -1.358 39.419 40.800 -0.039 0.000 1.101 226 D HN 1.149 nan 8.370 nan 0.000 0.426 227 N N -0.921 117.774 118.700 -0.007 0.000 2.693 227 N HA -0.266 4.474 4.740 -0.000 0.000 0.249 227 N C 1.033 176.543 175.510 -0.001 0.000 1.119 227 N CA 2.399 55.448 53.050 -0.002 0.000 0.717 227 N CB -1.142 37.346 38.487 0.002 0.000 1.071 227 N HN 1.062 nan 8.380 nan 0.000 0.555 228 G N -0.973 107.823 108.800 -0.005 0.000 2.141 228 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.242 228 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.242 228 G C 0.302 175.206 174.900 0.006 0.000 0.982 228 G CA 0.583 45.681 45.100 -0.003 0.000 0.662 228 G HN 0.597 nan 8.290 nan 0.000 0.527 229 R N 0.009 120.515 120.500 0.009 0.000 2.801 229 R HA 0.325 4.665 4.340 -0.000 0.000 0.273 229 R C 1.451 177.779 176.300 0.046 0.000 1.080 229 R CA 0.085 56.201 56.100 0.026 0.000 1.197 229 R CB 0.354 30.669 30.300 0.024 0.000 1.109 229 R HN 0.300 nan 8.270 nan 0.000 0.535 230 E N 0.493 120.747 120.200 0.090 0.000 2.265 230 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 230 E C 1.137 177.882 176.600 0.242 0.000 0.996 230 E CA 1.620 58.121 56.400 0.169 0.000 0.832 230 E CB 0.133 29.951 29.700 0.197 0.000 0.756 230 E HN 0.694 nan 8.360 nan 0.000 0.491 231 T N -2.306 112.319 114.554 0.119 0.000 3.155 231 T HA 0.074 4.424 4.350 -0.000 0.000 0.264 231 T C 1.665 176.243 174.700 -0.202 0.000 1.160 231 T CA 0.663 62.698 62.100 -0.109 0.000 1.075 231 T CB 0.103 68.909 68.868 -0.104 0.000 0.921 231 T HN 0.142 nan 8.240 nan 0.000 0.533 232 A N 2.277 125.045 122.820 -0.087 0.000 2.119 232 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 232 A C 1.991 179.500 177.584 -0.124 0.000 1.152 232 A CA 0.500 52.474 52.037 -0.104 0.000 0.708 232 A CB -0.363 18.601 19.000 -0.060 0.000 0.805 232 A HN 0.495 nan 8.150 nan 0.000 0.460 233 N N -0.042 118.616 118.700 -0.070 0.000 2.362 233 N HA 0.143 4.883 4.740 -0.000 0.000 0.204 233 N C 0.106 175.575 175.510 -0.068 0.000 1.166 233 N CA 0.302 53.343 53.050 -0.015 0.000 0.831 233 N CB -0.062 38.522 38.487 0.161 0.000 1.008 233 N HN 0.557 nan 8.380 nan 0.000 0.472 234 M N 0.161 119.580 119.600 -0.302 0.000 2.267 234 M HA 0.254 4.734 4.480 -0.000 0.000 0.303 234 M C -0.089 176.116 176.300 -0.159 0.000 1.164 234 M CA -0.851 54.236 55.300 -0.355 0.000 1.060 234 M CB 1.204 33.394 32.600 -0.683 0.000 1.455 234 M HN -0.130 nan 8.290 nan 0.000 0.483 235 L N 1.743 122.956 121.223 -0.018 0.000 2.275 235 L HA 0.333 4.673 4.340 -0.000 0.000 0.288 235 L C -0.622 176.244 176.870 -0.006 0.000 1.046 235 L CA 0.237 55.066 54.840 -0.018 0.000 0.805 235 L CB 1.026 43.112 42.059 0.044 0.000 1.193 235 L HN 0.639 nan 8.230 nan 0.000 0.426 236 Q N 3.878 123.602 119.800 -0.127 0.000 2.353 236 Q HA 0.465 4.805 4.340 -0.000 0.000 0.268 236 Q C -1.816 174.104 176.000 -0.135 0.000 1.045 236 Q CA -0.660 55.108 55.803 -0.059 0.000 0.811 236 Q CB 1.439 30.113 28.738 -0.106 0.000 1.305 236 Q HN 0.570 nan 8.270 nan 0.000 0.447 237 F N 2.672 122.604 119.950 -0.030 0.000 2.436 237 F HA 0.519 5.046 4.527 -0.000 0.000 0.340 237 F C 0.205 175.957 175.800 -0.080 0.000 1.113 237 F CA -0.578 57.412 58.000 -0.016 0.000 1.022 237 F CB 1.304 40.315 39.000 0.019 0.000 1.128 237 F HN 0.253 nan 8.300 nan 0.000 0.466 238 K N 4.383 124.827 120.400 0.073 0.000 2.340 238 K HA 0.812 5.132 4.320 -0.000 0.000 0.244 238 K C -0.721 175.911 176.600 0.053 0.000 0.973 238 K CA -0.786 55.437 56.287 -0.106 0.000 0.828 238 K CB 3.190 35.367 32.500 -0.539 0.000 1.226 238 K HN 0.778 nan 8.250 nan 0.000 0.437 239 I N -2.682 117.898 120.570 0.017 0.000 3.279 239 I HA 0.421 4.591 4.170 -0.000 0.000 0.315 239 I C -1.418 174.823 176.117 0.206 0.000 1.225 239 I CA -0.850 60.509 61.300 0.098 0.000 0.947 239 I CB 2.559 40.389 38.000 -0.283 0.000 1.293 239 I HN 0.274 nan 8.210 nan 0.000 0.468 240 D N 2.778 123.377 120.400 0.332 0.000 2.472 240 D HA 0.446 5.086 4.640 -0.000 0.000 0.234 240 D C -2.059 174.442 176.300 0.335 0.000 1.088 240 D CA -2.277 51.913 54.000 0.317 0.000 0.882 240 D CB 1.816 42.798 40.800 0.303 0.000 1.037 240 D HN 0.265 nan 8.370 nan 0.000 0.520 241 P HA -0.164 nan 4.420 nan 0.000 0.216 241 P C 1.412 178.816 177.300 0.173 0.000 1.150 241 P CA 1.674 64.878 63.100 0.174 0.000 0.843 241 P CB 0.097 31.842 31.700 0.075 0.000 0.787 242 T N -2.670 112.018 114.554 0.222 0.000 2.849 242 T HA -0.182 4.168 4.350 -0.000 0.000 0.270 242 T C 1.545 176.401 174.700 0.260 0.000 1.066 242 T CA 1.110 63.403 62.100 0.321 0.000 1.130 242 T CB -1.010 68.025 68.868 0.279 0.000 0.864 242 T HN 0.264 nan 8.240 nan 0.000 0.481 243 E N 0.406 120.727 120.200 0.202 0.000 2.401 243 E HA -0.026 4.324 4.350 -0.000 0.000 0.199 243 E C 1.660 178.190 176.600 -0.117 0.000 1.023 243 E CA 0.335 56.801 56.400 0.111 0.000 0.859 243 E CB -0.201 29.638 29.700 0.232 0.000 0.780 243 E HN 0.323 nan 8.360 nan 0.000 0.523 244 L N -0.474 120.694 121.223 -0.092 0.000 2.313 244 L HA -0.020 4.320 4.340 -0.000 0.000 0.214 244 L C 1.334 178.101 176.870 -0.172 0.000 1.119 244 L CA 1.172 55.875 54.840 -0.229 0.000 0.809 244 L CB -0.280 41.688 42.059 -0.152 0.000 0.933 244 L HN 0.054 nan 8.230 nan 0.000 0.449 245 F N -0.327 119.603 119.950 -0.033 0.000 2.771 245 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 245 F C 1.477 177.263 175.800 -0.023 0.000 1.177 245 F CA 0.670 58.666 58.000 -0.007 0.000 1.450 245 F CB -0.153 38.850 39.000 0.006 0.000 1.114 245 F HN 0.232 nan 8.300 nan 0.000 0.587 246 D N -0.817 119.633 120.400 0.082 0.000 2.486 246 D HA 0.123 4.763 4.640 -0.000 0.000 0.243 246 D C 1.121 177.403 176.300 -0.030 0.000 1.146 246 D CA 0.131 54.154 54.000 0.039 0.000 0.821 246 D CB 0.137 40.965 40.800 0.046 0.000 1.201 246 D HN 0.215 nan 8.370 nan 0.000 0.525 247 I N 0.000 120.485 120.570 -0.141 0.000 2.984 247 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 247 I CA 0.000 61.207 61.300 -0.155 0.000 1.566 247 I CB 0.000 37.844 38.000 -0.260 0.000 1.214 247 I HN 0.000 nan 8.210 nan 0.000 0.494