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 2o62_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSQWECFLQN LGVWEGSFSN FSPEGTLLND TSSRLCLEGL NNNQTVRLTL DATA SEQUENCE SRSGKDDVIR EFRSVGGGLL FFENGSFSEG LIQLGPFSEF GGELAFVHEN DATA SEQUENCE RRLRLVQLFD RNGHLNGLTL IREHLAGTPV AERPLLQIND LLGEWRGQAV DATA SEQUENCE TIYRDLRPPD IYSTTLKIQL DDAGRLXQST SFGERTITST ATIKGSIVLF DATA SEQUENCE DQDPEKQVQV LLLPDGASAT SPLKVQLRQP LFLEAGWLIQ SDLRQRXIRS DATA SEQUENCE YNDKGEWVSL TLVTEERV 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.644 176.600 0.074 0.000 0.988 2 K CA 0.000 56.327 56.287 0.067 0.000 0.838 2 K CB 0.000 32.539 32.500 0.065 0.000 1.064 3 S N 1.053 116.801 115.700 0.081 0.000 2.569 3 S HA -0.026 4.442 4.470 -0.003 0.000 0.274 3 S C 1.067 175.729 174.600 0.104 0.000 1.353 3 S CA -0.165 58.094 58.200 0.098 0.000 1.023 3 S CB 0.785 64.060 63.200 0.125 0.000 0.876 3 S HN 0.578 nan 8.310 nan 0.000 0.540 4 Q N 0.498 120.369 119.800 0.119 0.000 2.135 4 Q HA -0.149 4.189 4.340 -0.003 0.000 0.204 4 Q C 1.786 177.815 176.000 0.048 0.000 0.981 4 Q CA 1.658 57.531 55.803 0.117 0.000 0.856 4 Q CB -0.333 28.506 28.738 0.169 0.000 0.902 4 Q HN 0.970 nan 8.270 nan 0.000 0.425 5 W N 1.721 122.994 121.300 -0.046 0.000 2.358 5 W HA -0.202 4.457 4.660 -0.003 0.000 0.303 5 W C 1.368 177.853 176.519 -0.057 0.000 1.208 5 W CA 1.435 58.764 57.345 -0.026 0.000 1.274 5 W CB 0.135 29.607 29.460 0.019 0.000 1.138 5 W HN 0.269 nan 8.180 nan 0.000 0.515 6 E N -0.285 119.944 120.200 0.048 0.000 2.110 6 E HA -0.231 4.117 4.350 -0.003 0.000 0.193 6 E C 2.202 178.714 176.600 -0.146 0.000 0.988 6 E CA 1.941 58.306 56.400 -0.058 0.000 0.804 6 E CB -0.509 29.217 29.700 0.043 0.000 0.745 6 E HN 0.153 nan 8.360 nan 0.000 0.458 7 C N 0.574 119.805 119.300 -0.116 0.000 2.432 7 C HA -0.147 4.311 4.460 -0.003 0.000 0.277 7 C C 2.397 177.201 174.990 -0.310 0.000 1.249 7 C CA 0.324 59.280 59.018 -0.103 0.000 1.725 7 C CB -0.993 26.769 27.740 0.038 0.000 2.028 7 C HN 0.455 nan 8.230 nan 0.000 0.477 8 F N 1.955 121.313 119.950 -0.987 0.000 2.126 8 F HA -0.127 4.398 4.527 -0.003 0.000 0.299 8 F C 2.006 177.382 175.800 -0.706 0.000 1.096 8 F CA 1.447 58.647 58.000 -1.333 0.000 1.255 8 F CB -0.855 37.186 39.000 -1.598 0.000 0.997 8 F HN 0.153 nan 8.300 nan 0.000 0.479 9 L N 0.234 120.964 121.223 -0.822 0.000 2.349 9 L HA -0.217 4.121 4.340 -0.003 0.000 0.220 9 L C 2.354 179.018 176.870 -0.345 0.000 1.130 9 L CA 0.676 55.102 54.840 -0.689 0.000 0.791 9 L CB -0.844 40.903 42.059 -0.520 0.000 0.918 9 L HN 0.202 nan 8.230 nan 0.000 0.444 10 Q N 0.019 119.699 119.800 -0.200 0.000 2.297 10 Q HA -0.147 4.191 4.340 -0.003 0.000 0.208 10 Q C 1.514 177.555 176.000 0.068 0.000 0.981 10 Q CA 0.997 56.785 55.803 -0.027 0.000 0.876 10 Q CB -0.391 28.382 28.738 0.059 0.000 0.921 10 Q HN 0.628 nan 8.270 nan 0.000 0.446 11 N N 0.110 118.822 118.700 0.021 0.000 2.398 11 N HA 0.045 4.784 4.740 -0.003 0.000 0.188 11 N C 0.253 175.914 175.510 0.252 0.000 1.122 11 N CA 0.027 53.210 53.050 0.222 0.000 0.866 11 N CB 0.418 39.002 38.487 0.162 0.000 0.970 11 N HN 0.252 nan 8.380 nan 0.000 0.462 12 L N 0.864 122.075 121.223 -0.019 0.000 2.485 12 L HA 0.167 4.505 4.340 -0.003 0.000 0.275 12 L C 1.226 178.073 176.870 -0.037 0.000 1.207 12 L CA 0.307 55.114 54.840 -0.056 0.000 0.855 12 L CB 0.293 42.268 42.059 -0.140 0.000 1.114 12 L HN 0.174 nan 8.230 nan 0.000 0.485 13 G N 2.022 110.758 108.800 -0.106 0.000 2.350 13 G HA2 0.166 4.124 3.960 -0.003 0.000 0.282 13 G HA3 0.166 4.124 3.960 -0.003 0.000 0.282 13 G C -1.798 172.895 174.900 -0.345 0.000 1.314 13 G CA -0.850 44.063 45.100 -0.311 0.000 0.915 13 G HN 0.336 nan 8.290 nan 0.000 0.499 14 V N 0.287 119.918 119.914 -0.472 0.000 2.350 14 V HA 0.567 4.686 4.120 -0.003 0.000 0.285 14 V C -0.998 174.860 176.094 -0.393 0.000 1.014 14 V CA -0.265 61.866 62.300 -0.281 0.000 0.831 14 V CB 1.059 32.787 31.823 -0.158 0.000 1.000 14 V HN 0.578 nan 8.190 nan 0.000 0.433 15 W N 3.228 124.525 121.300 -0.004 0.000 2.329 15 W HA 0.608 5.266 4.660 -0.004 0.000 0.312 15 W C 0.390 176.865 176.519 -0.073 0.000 1.054 15 W CA -0.328 56.998 57.345 -0.032 0.000 1.245 15 W CB 1.146 30.621 29.460 0.025 0.000 1.255 15 W HN 0.468 nan 8.180 nan 0.000 0.436 16 E N 1.513 121.686 120.200 -0.044 0.000 2.207 16 E HA 0.768 5.116 4.350 -0.003 0.000 0.270 16 E C 0.427 176.911 176.600 -0.193 0.000 0.927 16 E CA -0.398 55.918 56.400 -0.141 0.000 0.799 16 E CB 2.163 31.734 29.700 -0.216 0.000 1.172 16 E HN 0.614 nan 8.360 nan 0.000 0.404 17 G N 0.941 109.768 108.800 0.045 0.000 2.579 17 G HA2 0.207 4.165 3.960 -0.003 0.000 0.080 17 G HA3 0.207 4.165 3.960 -0.003 0.000 0.080 17 G C -1.120 173.893 174.900 0.188 0.000 1.040 17 G CA 0.062 45.257 45.100 0.158 0.000 1.118 17 G HN 0.711 nan 8.290 nan 0.000 0.485 18 S N -1.019 114.799 115.700 0.198 0.000 2.625 18 S HA 0.787 5.255 4.470 -0.003 0.000 0.271 18 S C -1.916 172.865 174.600 0.302 0.000 1.161 18 S CA -0.714 57.637 58.200 0.252 0.000 0.820 18 S CB 2.013 65.314 63.200 0.169 0.000 1.137 18 S HN 0.834 nan 8.310 nan 0.000 0.470 19 F N 1.526 121.494 119.950 0.029 0.000 2.426 19 F HA 0.658 5.184 4.527 -0.002 0.000 0.348 19 F C 0.311 176.115 175.800 0.005 0.000 1.124 19 F CA -0.495 57.518 58.000 0.021 0.000 1.008 19 F CB 1.934 40.943 39.000 0.014 0.000 1.139 19 F HN 0.618 nan 8.300 nan 0.000 0.452 20 S N 3.502 119.285 115.700 0.138 0.000 2.552 20 S HA 0.417 4.885 4.470 -0.003 0.000 0.314 20 S C -0.693 173.905 174.600 -0.002 0.000 1.099 20 S CA -0.971 57.241 58.200 0.020 0.000 1.070 20 S CB 0.882 64.111 63.200 0.048 0.000 0.998 20 S HN 0.384 nan 8.310 nan 0.000 0.474 21 N N 2.241 120.871 118.700 -0.117 0.000 2.434 21 N HA 0.494 5.232 4.740 -0.003 0.000 0.272 21 N C -1.179 174.169 175.510 -0.271 0.000 1.040 21 N CA -0.042 52.961 53.050 -0.078 0.000 0.956 21 N CB 0.401 38.858 38.487 -0.051 0.000 1.108 21 N HN 0.401 nan 8.380 nan 0.000 0.481 22 F N -0.059 119.876 119.950 -0.025 0.000 2.492 22 F HA 0.340 4.866 4.527 -0.002 0.000 0.327 22 F C 1.270 177.046 175.800 -0.040 0.000 1.079 22 F CA -0.860 57.122 58.000 -0.031 0.000 0.967 22 F CB 1.231 40.209 39.000 -0.038 0.000 1.169 22 F HN 0.303 nan 8.300 nan 0.000 0.472 23 S N 1.619 117.405 115.700 0.144 0.000 2.600 23 S HA 0.255 4.724 4.470 -0.003 0.000 0.265 23 S C -2.091 172.542 174.600 0.055 0.000 1.325 23 S CA -0.961 57.279 58.200 0.066 0.000 1.002 23 S CB 1.008 64.231 63.200 0.040 0.000 0.921 23 S HN 0.400 nan 8.310 nan 0.000 0.554 24 P HA 0.045 nan 4.420 nan 0.000 0.228 24 P C 0.191 177.482 177.300 -0.015 0.000 1.151 24 P CA 0.852 63.932 63.100 -0.032 0.000 0.770 24 P CB -0.075 31.590 31.700 -0.059 0.000 0.786 25 E N -1.462 118.742 120.200 0.007 0.000 2.463 25 E HA 0.325 4.673 4.350 -0.003 0.000 0.193 25 E C 1.320 177.938 176.600 0.030 0.000 1.041 25 E CA 0.386 56.792 56.400 0.009 0.000 0.879 25 E CB -0.627 29.078 29.700 0.008 0.000 0.997 25 E HN 0.099 nan 8.360 nan 0.000 0.478 26 G N 0.517 109.355 108.800 0.064 0.000 2.132 26 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.234 26 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.234 26 G C 0.272 175.340 174.900 0.281 0.000 0.989 26 G CA 0.235 45.395 45.100 0.101 0.000 0.676 26 G HN 0.241 nan 8.290 nan 0.000 0.522 27 T N 1.147 115.840 114.554 0.231 0.000 2.817 27 T HA 0.491 4.840 4.350 -0.003 0.000 0.293 27 T C 0.358 175.120 174.700 0.103 0.000 0.964 27 T CA -0.290 61.907 62.100 0.161 0.000 1.085 27 T CB 1.802 70.707 68.868 0.060 0.000 0.921 27 T HN 0.596 nan 8.240 nan 0.000 0.502 28 L N 5.138 126.326 121.223 -0.059 0.000 2.418 28 L HA 0.265 4.603 4.340 -0.003 0.000 0.274 28 L C 0.444 177.144 176.870 -0.284 0.000 1.135 28 L CA 0.385 54.920 54.840 -0.508 0.000 0.870 28 L CB -0.176 41.624 42.059 -0.432 0.000 1.154 28 L HN 0.714 nan 8.230 nan 0.000 0.462 29 L N 4.026 125.066 121.223 -0.304 0.000 2.362 29 L HA 0.310 4.648 4.340 -0.003 0.000 0.204 29 L C 0.666 177.449 176.870 -0.145 0.000 1.060 29 L CA 0.068 54.810 54.840 -0.162 0.000 0.827 29 L CB 0.008 42.001 42.059 -0.110 0.000 1.027 29 L HN 0.722 nan 8.230 nan 0.000 0.474 30 N N -0.358 118.234 118.700 -0.179 0.000 2.371 30 N HA 0.168 4.907 4.740 -0.003 0.000 0.280 30 N C -2.120 173.321 175.510 -0.116 0.000 1.084 30 N CA -0.250 52.733 53.050 -0.112 0.000 0.892 30 N CB 2.834 41.281 38.487 -0.067 0.000 1.653 30 N HN -0.024 nan 8.380 nan 0.000 0.480 31 D N 0.749 121.107 120.400 -0.069 0.000 2.879 31 D HA 0.456 5.094 4.640 -0.003 0.000 0.236 31 D C -1.410 174.897 176.300 0.010 0.000 1.171 31 D CA -0.206 53.778 54.000 -0.026 0.000 0.868 31 D CB 1.842 42.619 40.800 -0.039 0.000 1.598 31 D HN 0.415 nan 8.370 nan 0.000 0.497 32 T N 0.093 114.677 114.554 0.051 0.000 2.928 32 T HA 0.553 4.901 4.350 -0.003 0.000 0.296 32 T C -0.064 174.680 174.700 0.073 0.000 1.000 32 T CA -0.874 61.246 62.100 0.033 0.000 0.989 32 T CB 1.109 69.967 68.868 -0.017 0.000 1.005 32 T HN 0.403 nan 8.240 nan 0.000 0.442 33 S N 2.840 118.575 115.700 0.059 0.000 2.572 33 S HA 0.577 5.045 4.470 -0.003 0.000 0.279 33 S C 0.276 174.919 174.600 0.072 0.000 1.341 33 S CA -0.335 57.916 58.200 0.085 0.000 1.043 33 S CB 0.155 63.397 63.200 0.071 0.000 0.887 33 S HN 1.642 nan 8.310 nan 0.000 0.516 34 S N 1.795 117.568 115.700 0.122 0.000 2.564 34 S HA 0.688 5.156 4.470 -0.003 0.000 0.274 34 S C -0.952 173.723 174.600 0.125 0.000 1.124 34 S CA -1.121 57.151 58.200 0.120 0.000 0.869 34 S CB 1.737 65.099 63.200 0.269 0.000 1.105 34 S HN 1.016 nan 8.310 nan 0.000 0.472 35 R N 1.614 122.175 120.500 0.101 0.000 2.514 35 R HA 0.607 4.945 4.340 -0.003 0.000 0.296 35 R C -2.053 174.325 176.300 0.131 0.000 1.012 35 R CA -0.733 55.427 56.100 0.100 0.000 0.897 35 R CB 1.316 31.650 30.300 0.057 0.000 1.184 35 R HN 0.854 nan 8.270 nan 0.000 0.440 36 L N 5.536 126.875 121.223 0.193 0.000 2.342 36 L HA 0.495 4.833 4.340 -0.003 0.000 0.276 36 L C -1.332 175.673 176.870 0.224 0.000 0.997 36 L CA -0.602 54.380 54.840 0.236 0.000 0.838 36 L CB 1.315 43.572 42.059 0.329 0.000 1.224 36 L HN 0.748 nan 8.230 nan 0.000 0.416 37 C N 5.843 125.237 119.300 0.158 0.000 2.265 37 C HA 0.491 4.949 4.460 -0.003 0.000 0.332 37 C C 0.165 175.241 174.990 0.144 0.000 1.248 37 C CA -0.632 58.453 59.018 0.111 0.000 1.727 37 C CB 0.045 27.826 27.740 0.068 0.000 2.348 37 C HN 0.603 nan 8.230 nan 0.000 0.519 38 L N 5.116 126.420 121.223 0.136 0.000 2.319 38 L HA 0.493 4.831 4.340 -0.003 0.000 0.281 38 L C 0.079 176.964 176.870 0.025 0.000 1.005 38 L CA 0.042 54.950 54.840 0.113 0.000 0.828 38 L CB 0.864 42.994 42.059 0.118 0.000 1.227 38 L HN 0.741 nan 8.230 nan 0.000 0.415 39 E N 2.657 122.874 120.200 0.029 0.000 2.266 39 E HA 0.661 5.009 4.350 -0.003 0.000 0.268 39 E C -0.580 176.024 176.600 0.006 0.000 0.879 39 E CA -0.956 55.444 56.400 0.001 0.000 0.762 39 E CB 2.355 32.064 29.700 0.016 0.000 1.199 39 E HN 0.503 nan 8.360 nan 0.000 0.422 40 G N 2.764 111.554 108.800 -0.017 0.000 2.377 40 G HA2 0.539 4.497 3.960 -0.003 0.000 0.299 40 G HA3 0.539 4.497 3.960 -0.003 0.000 0.299 40 G C -0.512 174.417 174.900 0.048 0.000 1.150 40 G CA -0.657 44.453 45.100 0.017 0.000 0.847 40 G HN 0.430 nan 8.290 nan 0.000 0.501 41 L N 0.532 121.807 121.223 0.087 0.000 2.309 41 L HA 0.436 4.775 4.340 -0.003 0.000 0.261 41 L C 0.020 176.939 176.870 0.081 0.000 1.021 41 L CA -1.179 53.704 54.840 0.071 0.000 0.823 41 L CB 1.879 43.980 42.059 0.069 0.000 1.366 41 L HN 0.712 nan 8.230 nan 0.000 0.423 42 N N 2.004 120.738 118.700 0.056 0.000 2.642 42 N HA -0.255 4.484 4.740 -0.003 0.000 0.269 42 N C -0.158 175.387 175.510 0.058 0.000 1.073 42 N CA 0.536 53.615 53.050 0.048 0.000 0.748 42 N CB -1.020 37.492 38.487 0.042 0.000 0.894 42 N HN 0.763 nan 8.380 nan 0.000 0.548 43 N N 1.082 119.814 118.700 0.052 0.000 2.707 43 N HA -0.255 4.484 4.740 -0.003 0.000 0.253 43 N C -0.731 174.837 175.510 0.097 0.000 0.998 43 N CA 1.428 54.512 53.050 0.058 0.000 0.751 43 N CB -0.872 37.641 38.487 0.044 0.000 0.920 43 N HN 0.643 nan 8.380 nan 0.000 0.539 44 N N -1.310 117.461 118.700 0.118 0.000 2.714 44 N HA -0.242 4.496 4.740 -0.003 0.000 0.250 44 N C 0.306 176.049 175.510 0.388 0.000 1.117 44 N CA 1.368 54.537 53.050 0.199 0.000 0.719 44 N CB -1.117 37.456 38.487 0.143 0.000 1.081 44 N HN 0.769 nan 8.380 nan 0.000 0.557 45 Q N -1.162 118.782 119.800 0.239 0.000 2.398 45 Q HA 0.104 4.442 4.340 -0.003 0.000 0.204 45 Q C -0.056 176.045 176.000 0.169 0.000 0.932 45 Q CA 0.815 56.694 55.803 0.126 0.000 0.916 45 Q CB 0.547 29.290 28.738 0.008 0.000 1.024 45 Q HN 0.229 nan 8.270 nan 0.000 0.504 46 T N 0.381 115.109 114.554 0.289 0.000 2.861 46 T HA 0.451 4.799 4.350 -0.003 0.000 0.287 46 T C -0.938 174.004 174.700 0.404 0.000 1.003 46 T CA -0.465 61.831 62.100 0.326 0.000 0.977 46 T CB 2.378 71.349 68.868 0.171 0.000 0.996 46 T HN -0.236 nan 8.240 nan 0.000 0.448 47 V N 3.456 123.684 119.914 0.522 0.000 2.384 47 V HA 0.515 4.633 4.120 -0.003 0.000 0.287 47 V C 0.208 176.521 176.094 0.364 0.000 1.020 47 V CA -0.893 61.623 62.300 0.359 0.000 0.850 47 V CB 1.503 33.483 31.823 0.260 0.000 0.987 47 V HN 0.693 nan 8.190 nan 0.000 0.436 48 R N 4.668 125.293 120.500 0.208 0.000 2.265 48 R HA 0.632 4.970 4.340 -0.003 0.000 0.319 48 R C -1.143 175.269 176.300 0.187 0.000 1.006 48 R CA -0.554 55.635 56.100 0.149 0.000 0.880 48 R CB 1.142 31.492 30.300 0.083 0.000 1.077 48 R HN 0.715 nan 8.270 nan 0.000 0.454 49 L N 3.938 125.283 121.223 0.202 0.000 2.296 49 L HA 0.458 4.796 4.340 -0.003 0.000 0.286 49 L C -1.195 175.758 176.870 0.140 0.000 1.023 49 L CA -0.163 54.824 54.840 0.245 0.000 0.812 49 L CB 2.047 44.360 42.059 0.423 0.000 1.223 49 L HN 0.662 nan 8.230 nan 0.000 0.421 50 T N 6.322 120.952 114.554 0.127 0.000 2.892 50 T HA 0.361 4.709 4.350 -0.003 0.000 0.311 50 T C -0.801 173.956 174.700 0.095 0.000 1.033 50 T CA -0.237 61.913 62.100 0.084 0.000 0.991 50 T CB 0.987 69.890 68.868 0.059 0.000 0.981 50 T HN 0.393 nan 8.240 nan 0.000 0.457 51 L N 3.880 125.151 121.223 0.081 0.000 2.262 51 L HA 0.620 4.958 4.340 -0.003 0.000 0.288 51 L C -0.319 176.555 176.870 0.006 0.000 1.035 51 L CA 0.034 54.913 54.840 0.064 0.000 0.820 51 L CB 0.828 42.925 42.059 0.063 0.000 1.204 51 L HN 0.452 nan 8.230 nan 0.000 0.424 52 S N 5.493 121.197 115.700 0.007 0.000 2.451 52 S HA 0.711 5.179 4.470 -0.003 0.000 0.301 52 S C -0.303 174.268 174.600 -0.050 0.000 1.116 52 S CA -0.672 57.518 58.200 -0.017 0.000 1.093 52 S CB 1.154 64.357 63.200 0.005 0.000 1.017 52 S HN 0.589 nan 8.310 nan 0.000 0.482 53 R N 1.079 121.529 120.500 -0.085 0.000 2.750 53 R HA 0.466 4.804 4.340 -0.003 0.000 0.281 53 R C -0.624 175.640 176.300 -0.060 0.000 0.972 53 R CA -0.614 55.423 56.100 -0.106 0.000 0.912 53 R CB 1.672 31.840 30.300 -0.219 0.000 1.187 53 R HN 0.534 nan 8.270 nan 0.000 0.464 54 S N 0.941 116.620 115.700 -0.036 0.000 2.525 54 S HA 0.226 4.694 4.470 -0.003 0.000 0.285 54 S C 1.109 175.693 174.600 -0.026 0.000 1.283 54 S CA 0.979 59.168 58.200 -0.019 0.000 1.072 54 S CB 0.863 64.061 63.200 -0.002 0.000 0.867 54 S HN 0.950 nan 8.310 nan 0.000 0.492 55 G N 2.837 111.625 108.800 -0.021 0.000 2.162 55 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.260 55 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.260 55 G C -0.142 174.740 174.900 -0.029 0.000 0.976 55 G CA 0.271 45.358 45.100 -0.022 0.000 0.655 55 G HN 0.596 nan 8.290 nan 0.000 0.533 56 K N 0.118 120.496 120.400 -0.037 0.000 2.395 56 K HA 0.471 4.789 4.320 -0.003 0.000 0.247 56 K C -0.838 175.740 176.600 -0.037 0.000 0.973 56 K CA -1.119 55.142 56.287 -0.044 0.000 0.828 56 K CB 1.400 33.859 32.500 -0.069 0.000 1.272 56 K HN 0.048 nan 8.250 nan 0.000 0.439 57 D N 1.524 121.905 120.400 -0.033 0.000 2.362 57 D HA 0.033 4.671 4.640 -0.003 0.000 0.242 57 D C -0.371 175.911 176.300 -0.030 0.000 1.132 57 D CA 0.182 54.166 54.000 -0.026 0.000 0.907 57 D CB 0.672 41.460 40.800 -0.020 0.000 1.195 57 D HN 0.305 nan 8.370 nan 0.000 0.429 58 D N 0.090 120.478 120.400 -0.020 0.000 2.423 58 D HA 0.096 4.735 4.640 -0.003 0.000 0.238 58 D C -0.257 176.035 176.300 -0.014 0.000 1.142 58 D CA 0.130 54.120 54.000 -0.016 0.000 0.884 58 D CB 0.926 41.723 40.800 -0.004 0.000 1.199 58 D HN -0.100 nan 8.370 nan 0.000 0.438 59 V N 3.221 123.130 119.914 -0.008 0.000 2.409 59 V HA 0.398 4.516 4.120 -0.003 0.000 0.291 59 V C 0.223 176.326 176.094 0.016 0.000 1.020 59 V CA -0.630 61.671 62.300 0.001 0.000 0.848 59 V CB 1.296 33.122 31.823 0.005 0.000 0.990 59 V HN 0.325 nan 8.190 nan 0.000 0.430 60 I N 5.728 126.299 120.570 0.002 0.000 2.436 60 I HA 0.625 4.794 4.170 -0.003 0.000 0.289 60 I C -0.104 175.989 176.117 -0.041 0.000 1.010 60 I CA -0.540 60.759 61.300 -0.002 0.000 1.098 60 I CB 1.838 39.835 38.000 -0.006 0.000 1.266 60 I HN 0.499 nan 8.210 nan 0.000 0.434 61 R N 4.669 125.123 120.500 -0.076 0.000 2.795 61 R HA 0.636 4.974 4.340 -0.003 0.000 0.275 61 R C -1.226 174.852 176.300 -0.370 0.000 0.981 61 R CA -0.936 55.014 56.100 -0.250 0.000 0.917 61 R CB 2.769 32.866 30.300 -0.339 0.000 1.202 61 R HN 0.521 nan 8.270 nan 0.000 0.469 62 E N 1.877 121.793 120.200 -0.475 0.000 2.256 62 E HA 0.364 4.713 4.350 -0.003 0.000 0.268 62 E C -1.344 174.980 176.600 -0.460 0.000 0.877 62 E CA -0.567 55.623 56.400 -0.350 0.000 0.757 62 E CB 1.967 31.608 29.700 -0.100 0.000 1.183 62 E HN 0.237 nan 8.360 nan 0.000 0.418 63 F N 0.181 120.267 119.950 0.226 0.000 2.495 63 F HA 0.371 4.896 4.527 -0.002 0.000 0.327 63 F C 1.288 177.294 175.800 0.343 0.000 1.103 63 F CA -0.879 57.290 58.000 0.283 0.000 0.949 63 F CB 1.587 40.822 39.000 0.392 0.000 1.142 63 F HN 0.169 nan 8.300 nan 0.000 0.457 64 R N -0.239 120.447 120.500 0.311 0.000 2.437 64 R HA 0.387 4.726 4.340 -0.003 0.000 0.257 64 R C -0.284 175.820 176.300 -0.327 0.000 0.927 64 R CA 0.268 56.362 56.100 -0.009 0.000 1.078 64 R CB 0.134 30.405 30.300 -0.047 0.000 1.161 64 R HN 0.799 nan 8.270 nan 0.000 0.529 65 S N -1.305 114.422 115.700 0.045 0.000 2.587 65 S HA 0.628 5.096 4.470 -0.003 0.000 0.269 65 S C -0.730 174.065 174.600 0.324 0.000 1.154 65 S CA -0.420 57.809 58.200 0.048 0.000 0.824 65 S CB 1.636 64.826 63.200 -0.017 0.000 1.118 65 S HN 0.278 nan 8.310 nan 0.000 0.462 66 V N -1.099 118.985 119.914 0.283 0.000 2.769 66 V HA 1.075 5.193 4.120 -0.003 0.000 0.312 66 V C 0.485 176.651 176.094 0.120 0.000 1.061 66 V CA 0.321 62.694 62.300 0.120 0.000 0.931 66 V CB 0.782 32.620 31.823 0.026 0.000 1.010 66 V HN 1.899 nan 8.190 nan 0.000 0.433 67 G N 0.530 109.386 108.800 0.093 0.000 2.435 67 G HA2 0.691 4.650 3.960 -0.003 0.000 0.228 67 G HA3 0.691 4.650 3.960 -0.003 0.000 0.228 67 G C 0.318 175.282 174.900 0.107 0.000 1.198 67 G CA 0.235 45.396 45.100 0.101 0.000 0.948 67 G HN 2.208 nan 8.290 nan 0.000 0.487 68 G N -0.449 108.421 108.800 0.116 0.000 2.596 68 G HA2 0.175 4.133 3.960 -0.003 0.000 0.304 68 G HA3 0.175 4.133 3.960 -0.003 0.000 0.304 68 G C 1.392 176.424 174.900 0.221 0.000 1.189 68 G CA 1.610 46.788 45.100 0.129 0.000 0.986 68 G HN 2.196 nan 8.290 nan 0.000 0.548 69 G N -0.058 108.816 108.800 0.122 0.000 3.233 69 G HA2 0.497 4.455 3.960 -0.003 0.000 0.227 69 G HA3 0.497 4.455 3.960 -0.003 0.000 0.227 69 G C 0.357 175.161 174.900 -0.160 0.000 1.175 69 G CA 0.310 45.410 45.100 0.001 0.000 0.781 69 G HN 0.598 nan 8.290 nan 0.000 0.542 70 L N 0.899 122.149 121.223 0.046 0.000 2.322 70 L HA 0.624 4.962 4.340 -0.003 0.000 0.281 70 L C -0.742 176.187 176.870 0.097 0.000 1.014 70 L CA -0.664 54.138 54.840 -0.064 0.000 0.815 70 L CB 2.166 44.123 42.059 -0.169 0.000 1.247 70 L HN -0.056 nan 8.230 nan 0.000 0.421 71 L N 3.191 124.408 121.223 -0.010 0.000 2.401 71 L HA 0.556 4.894 4.340 -0.003 0.000 0.266 71 L C -1.316 175.345 176.870 -0.348 0.000 0.991 71 L CA -0.460 54.352 54.840 -0.046 0.000 0.818 71 L CB 2.485 44.568 42.059 0.039 0.000 1.321 71 L HN 0.360 nan 8.230 nan 0.000 0.413 72 F N 1.149 121.026 119.950 -0.121 0.000 2.522 72 F HA 0.555 5.080 4.527 -0.004 0.000 0.324 72 F C -0.078 175.560 175.800 -0.269 0.000 1.077 72 F CA -0.479 57.475 58.000 -0.077 0.000 0.944 72 F CB 1.615 40.630 39.000 0.025 0.000 1.175 72 F HN 0.093 nan 8.300 nan 0.000 0.468 73 F N 0.750 120.872 119.950 0.286 0.000 2.380 73 F HA 0.303 4.829 4.527 -0.002 0.000 0.319 73 F C 1.615 177.541 175.800 0.210 0.000 1.113 73 F CA -0.473 57.649 58.000 0.203 0.000 1.056 73 F CB 0.586 39.674 39.000 0.148 0.000 1.289 73 F HN 0.552 nan 8.300 nan 0.000 0.515 74 E N 0.461 120.874 120.200 0.355 0.000 2.268 74 E HA -0.180 4.168 4.350 -0.003 0.000 0.195 74 E C 1.327 178.050 176.600 0.205 0.000 0.995 74 E CA 1.004 57.538 56.400 0.223 0.000 0.836 74 E CB -0.233 29.570 29.700 0.173 0.000 0.763 74 E HN 0.522 nan 8.360 nan 0.000 0.491 75 N N -0.075 118.771 118.700 0.244 0.000 2.461 75 N HA -0.036 4.702 4.740 -0.003 0.000 0.188 75 N C 1.191 176.849 175.510 0.246 0.000 1.134 75 N CA 1.048 54.225 53.050 0.211 0.000 0.878 75 N CB 0.628 39.233 38.487 0.197 0.000 0.972 75 N HN 0.177 nan 8.380 nan 0.000 0.456 76 G N -0.924 108.062 108.800 0.310 0.000 2.213 76 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.236 76 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.236 76 G C -0.032 175.193 174.900 0.542 0.000 0.991 76 G CA 0.198 45.527 45.100 0.382 0.000 0.629 76 G HN 0.448 nan 8.290 nan 0.000 0.517 77 S N 0.531 116.489 115.700 0.431 0.000 2.573 77 S HA 0.629 5.098 4.470 -0.003 0.000 0.277 77 S C -0.067 174.783 174.600 0.418 0.000 1.346 77 S CA 0.829 59.220 58.200 0.319 0.000 1.034 77 S CB 0.440 63.760 63.200 0.200 0.000 0.879 77 S HN 1.416 nan 8.310 nan 0.000 0.528 78 F N -1.254 118.666 119.950 -0.050 0.000 2.779 78 F HA 0.811 5.336 4.527 -0.003 0.000 0.316 78 F C -0.661 174.944 175.800 -0.326 0.000 1.164 78 F CA -1.062 56.739 58.000 -0.331 0.000 0.924 78 F CB 1.277 39.712 39.000 -0.941 0.000 1.348 78 F HN 0.443 nan 8.300 nan 0.000 0.467 79 S N -0.138 115.480 115.700 -0.137 0.000 2.541 79 S HA 0.568 5.036 4.470 -0.003 0.000 0.280 79 S C -1.802 172.709 174.600 -0.149 0.000 1.112 79 S CA -0.391 57.688 58.200 -0.202 0.000 0.925 79 S CB 1.751 64.842 63.200 -0.182 0.000 1.067 79 S HN 0.902 nan 8.310 nan 0.000 0.479 80 E N 1.747 121.843 120.200 -0.174 0.000 2.266 80 E HA 0.722 5.071 4.350 -0.003 0.000 0.268 80 E C -0.233 176.191 176.600 -0.294 0.000 0.879 80 E CA -0.615 55.661 56.400 -0.207 0.000 0.762 80 E CB 1.807 31.472 29.700 -0.058 0.000 1.199 80 E HN 0.951 nan 8.360 nan 0.000 0.422 81 G N 1.948 110.542 108.800 -0.345 0.000 2.325 81 G HA2 0.184 4.142 3.960 -0.003 0.000 0.295 81 G HA3 0.184 4.142 3.960 -0.003 0.000 0.295 81 G C -1.476 173.285 174.900 -0.232 0.000 1.274 81 G CA -0.979 43.952 45.100 -0.282 0.000 0.857 81 G HN 0.457 nan 8.290 nan 0.000 0.499 82 L N 0.942 122.099 121.223 -0.111 0.000 2.395 82 L HA 0.383 4.721 4.340 -0.003 0.000 0.269 82 L C 1.562 178.490 176.870 0.097 0.000 1.133 82 L CA -0.620 54.222 54.840 0.002 0.000 0.812 82 L CB 1.094 43.177 42.059 0.040 0.000 1.125 82 L HN 0.497 nan 8.230 nan 0.000 0.452 83 I N 0.269 120.934 120.570 0.158 0.000 2.333 83 I HA -0.114 4.054 4.170 -0.003 0.000 0.246 83 I C 0.686 176.994 176.117 0.317 0.000 1.106 83 I CA 0.984 62.459 61.300 0.293 0.000 1.411 83 I CB 0.039 38.183 38.000 0.240 0.000 1.082 83 I HN 0.604 nan 8.210 nan 0.000 0.420 84 Q N 1.234 121.168 119.800 0.224 0.000 2.292 84 Q HA 0.510 4.848 4.340 -0.003 0.000 0.270 84 Q C -1.302 174.773 176.000 0.125 0.000 1.024 84 Q CA -0.246 55.666 55.803 0.182 0.000 0.768 84 Q CB 1.559 30.370 28.738 0.121 0.000 1.250 84 Q HN 0.163 nan 8.270 nan 0.000 0.447 85 L N 2.221 123.498 121.223 0.090 0.000 2.399 85 L HA 1.007 5.346 4.340 -0.003 0.000 0.265 85 L C 0.658 177.527 176.870 -0.001 0.000 1.089 85 L CA -0.404 54.437 54.840 0.002 0.000 0.802 85 L CB 1.571 43.564 42.059 -0.111 0.000 1.180 85 L HN 0.834 nan 8.230 nan 0.000 0.454 86 G N 0.292 109.083 108.800 -0.014 0.000 2.321 86 G HA2 0.232 4.190 3.960 -0.003 0.000 0.296 86 G HA3 0.232 4.190 3.960 -0.003 0.000 0.296 86 G C -2.710 172.174 174.900 -0.028 0.000 1.287 86 G CA -0.479 44.615 45.100 -0.011 0.000 0.846 86 G HN 0.318 nan 8.290 nan 0.000 0.508 87 P HA -0.052 nan 4.420 nan 0.000 0.218 87 P C 1.123 178.190 177.300 -0.388 0.000 1.154 87 P CA 1.578 64.547 63.100 -0.218 0.000 0.872 87 P CB -0.014 31.564 31.700 -0.205 0.000 0.790 88 F N -2.365 117.579 119.950 -0.009 0.000 2.721 88 F HA 0.179 4.705 4.527 -0.003 0.000 0.301 88 F C 0.793 176.593 175.800 -0.000 0.000 1.096 88 F CA 0.150 58.149 58.000 -0.003 0.000 1.308 88 F CB 0.020 39.021 39.000 0.001 0.000 1.086 88 F HN -0.344 nan 8.300 nan 0.000 0.587 89 S N 1.280 117.059 115.700 0.131 0.000 2.415 89 S HA 0.204 4.672 4.470 -0.003 0.000 0.313 89 S C 0.038 174.659 174.600 0.034 0.000 1.067 89 S CA -0.580 57.669 58.200 0.082 0.000 1.099 89 S CB 0.025 63.264 63.200 0.065 0.000 0.991 89 S HN 0.194 nan 8.310 nan 0.000 0.491 90 E N 1.529 121.757 120.200 0.047 0.000 2.408 90 E HA 0.125 4.473 4.350 -0.003 0.000 0.259 90 E C -0.257 176.378 176.600 0.058 0.000 1.110 90 E CA -0.150 56.282 56.400 0.054 0.000 0.929 90 E CB 0.479 30.233 29.700 0.089 0.000 0.971 90 E HN 0.460 nan 8.360 nan 0.000 0.438 91 F N 0.712 120.566 119.950 -0.160 0.000 2.406 91 F HA 0.478 5.003 4.527 -0.003 0.000 0.327 91 F C 0.818 176.586 175.800 -0.054 0.000 1.153 91 F CA 0.966 58.771 58.000 -0.326 0.000 1.218 91 F CB 0.729 39.309 39.000 -0.701 0.000 1.215 91 F HN 0.480 nan 8.300 nan 0.000 0.570 92 G N 0.663 108.990 108.800 -0.788 0.000 2.362 92 G HA2 0.547 4.506 3.960 -0.003 0.000 0.288 92 G HA3 0.547 4.506 3.960 -0.003 0.000 0.288 92 G C -0.825 173.802 174.900 -0.455 0.000 1.305 92 G CA 0.133 44.989 45.100 -0.407 0.000 0.910 92 G HN 1.848 nan 8.290 nan 0.000 0.518 93 G N -1.252 107.393 108.800 -0.259 0.000 2.369 93 G HA2 0.543 4.502 3.960 -0.003 0.000 0.295 93 G HA3 0.543 4.502 3.960 -0.003 0.000 0.295 93 G C -1.308 173.471 174.900 -0.202 0.000 1.298 93 G CA 0.401 45.360 45.100 -0.234 0.000 0.940 93 G HN 1.181 nan 8.290 nan 0.000 0.536 94 E N -0.646 119.426 120.200 -0.214 0.000 2.222 94 E HA 0.657 5.006 4.350 -0.003 0.000 0.267 94 E C -0.932 175.478 176.600 -0.317 0.000 0.884 94 E CA -0.827 55.433 56.400 -0.234 0.000 0.764 94 E CB 1.475 31.058 29.700 -0.195 0.000 1.169 94 E HN 0.488 nan 8.360 nan 0.000 0.413 95 L N 3.101 124.107 121.223 -0.362 0.000 2.305 95 L HA 0.682 5.020 4.340 -0.003 0.000 0.284 95 L C -0.561 175.879 176.870 -0.716 0.000 1.013 95 L CA -0.754 53.777 54.840 -0.515 0.000 0.819 95 L CB 1.805 43.619 42.059 -0.409 0.000 1.227 95 L HN 0.566 nan 8.230 nan 0.000 0.417 96 A N 3.954 126.187 122.820 -0.977 0.000 2.323 96 A HA 0.754 5.072 4.320 -0.003 0.000 0.305 96 A C -0.995 176.097 177.584 -0.819 0.000 1.275 96 A CA -0.341 51.081 52.037 -1.025 0.000 0.804 96 A CB 0.229 18.105 19.000 -1.874 0.000 1.152 96 A HN 0.486 nan 8.150 nan 0.000 0.487 97 F N 1.863 121.591 119.950 -0.370 0.000 2.394 97 F HA 0.518 5.043 4.527 -0.004 0.000 0.340 97 F C 0.337 176.109 175.800 -0.046 0.000 1.105 97 F CA -0.550 57.380 58.000 -0.118 0.000 1.124 97 F CB 1.763 40.804 39.000 0.068 0.000 1.145 97 F HN 0.244 nan 8.300 nan 0.000 0.505 98 V N 2.515 122.603 119.914 0.290 0.000 2.459 98 V HA 0.407 4.525 4.120 -0.003 0.000 0.295 98 V C -1.144 175.220 176.094 0.450 0.000 1.029 98 V CA -0.715 61.754 62.300 0.282 0.000 0.874 98 V CB 1.571 33.521 31.823 0.212 0.000 0.985 98 V HN 0.803 nan 8.190 nan 0.000 0.438 99 H N 3.002 122.287 119.070 0.359 0.000 3.277 99 H HA 0.409 4.962 4.556 -0.004 0.000 0.329 99 H C 0.158 175.629 175.328 0.238 0.000 1.034 99 H CA 0.166 56.364 56.048 0.251 0.000 1.530 99 H CB 0.809 30.649 29.762 0.130 0.000 1.837 99 H HN 0.874 nan 8.280 nan 0.000 0.493 100 E N 1.641 121.753 120.200 -0.146 0.000 3.211 100 E HA -0.378 3.970 4.350 -0.003 0.000 0.393 100 E C 0.410 177.110 176.600 0.166 0.000 1.515 100 E CA 1.572 57.923 56.400 -0.081 0.000 1.385 100 E CB -0.897 28.653 29.700 -0.250 0.000 1.616 100 E HN 0.790 nan 8.360 nan 0.000 0.489 101 N N 2.323 121.141 118.700 0.196 0.000 2.383 101 N HA -0.019 4.720 4.740 -0.003 0.000 0.192 101 N C -0.146 175.669 175.510 0.509 0.000 1.141 101 N CA 0.614 53.828 53.050 0.274 0.000 0.851 101 N CB 0.305 38.899 38.487 0.178 0.000 0.976 101 N HN 0.085 nan 8.380 nan 0.000 0.465 102 R N 0.661 121.494 120.500 0.556 0.000 2.740 102 R HA 0.486 4.824 4.340 -0.003 0.000 0.282 102 R C -0.257 176.260 176.300 0.362 0.000 0.969 102 R CA -0.518 55.914 56.100 0.554 0.000 0.918 102 R CB 2.163 32.830 30.300 0.613 0.000 1.175 102 R HN 0.185 nan 8.270 nan 0.000 0.464 103 R N 1.369 121.887 120.500 0.030 0.000 2.740 103 R HA 0.581 4.919 4.340 -0.003 0.000 0.282 103 R C -0.840 175.234 176.300 -0.378 0.000 0.969 103 R CA -1.160 54.780 56.100 -0.267 0.000 0.918 103 R CB 2.058 31.977 30.300 -0.634 0.000 1.175 103 R HN 0.305 nan 8.270 nan 0.000 0.464 104 L N 1.980 122.815 121.223 -0.648 0.000 2.404 104 L HA 0.469 4.807 4.340 -0.003 0.000 0.272 104 L C -1.099 175.474 176.870 -0.495 0.000 0.980 104 L CA -0.287 54.082 54.840 -0.786 0.000 0.836 104 L CB 1.310 42.363 42.059 -1.677 0.000 1.238 104 L HN 0.509 nan 8.230 nan 0.000 0.408 105 R N 5.531 125.779 120.500 -0.420 0.000 2.480 105 R HA 0.613 4.951 4.340 -0.003 0.000 0.306 105 R C -1.482 174.629 176.300 -0.315 0.000 0.958 105 R CA -0.816 55.044 56.100 -0.400 0.000 0.861 105 R CB 2.292 32.335 30.300 -0.429 0.000 1.171 105 R HN 0.604 nan 8.270 nan 0.000 0.445 106 L N 3.511 124.573 121.223 -0.269 0.000 2.349 106 L HA 0.470 4.808 4.340 -0.003 0.000 0.278 106 L C -1.089 175.673 176.870 -0.181 0.000 0.996 106 L CA -0.924 53.800 54.840 -0.193 0.000 0.825 106 L CB 1.838 43.816 42.059 -0.135 0.000 1.243 106 L HN 0.347 nan 8.230 nan 0.000 0.412 107 V N 4.691 124.520 119.914 -0.142 0.000 2.427 107 V HA 0.420 4.538 4.120 -0.003 0.000 0.286 107 V C -0.246 175.792 176.094 -0.092 0.000 1.034 107 V CA -0.556 61.674 62.300 -0.116 0.000 0.893 107 V CB 1.477 33.249 31.823 -0.085 0.000 0.982 107 V HN 0.735 nan 8.190 nan 0.000 0.452 108 Q N 4.594 124.337 119.800 -0.095 0.000 2.274 108 Q HA 0.740 5.079 4.340 -0.003 0.000 0.260 108 Q C -1.346 174.612 176.000 -0.069 0.000 0.974 108 Q CA -0.635 55.112 55.803 -0.092 0.000 0.876 108 Q CB 2.721 31.452 28.738 -0.010 0.000 1.297 108 Q HN 0.595 nan 8.270 nan 0.000 0.446 109 L N 2.788 123.924 121.223 -0.146 0.000 2.406 109 L HA 0.541 4.879 4.340 -0.003 0.000 0.272 109 L C -1.185 175.581 176.870 -0.173 0.000 0.980 109 L CA -0.548 54.256 54.840 -0.061 0.000 0.831 109 L CB 0.968 42.997 42.059 -0.050 0.000 1.253 109 L HN 0.505 nan 8.230 nan 0.000 0.406 110 F N 0.702 120.642 119.950 -0.016 0.000 2.492 110 F HA 0.395 4.920 4.527 -0.003 0.000 0.327 110 F C 0.574 176.390 175.800 0.027 0.000 1.079 110 F CA -0.812 57.210 58.000 0.037 0.000 0.967 110 F CB 1.383 40.443 39.000 0.099 0.000 1.169 110 F HN 0.508 nan 8.300 nan 0.000 0.472 111 D N 0.432 120.942 120.400 0.184 0.000 2.478 111 D HA 0.232 4.870 4.640 -0.003 0.000 0.274 111 D C 0.815 177.163 176.300 0.080 0.000 1.234 111 D CA -0.417 53.648 54.000 0.109 0.000 1.069 111 D CB 0.506 41.360 40.800 0.089 0.000 1.113 111 D HN 0.479 nan 8.370 nan 0.000 0.571 112 R N -1.105 119.417 120.500 0.037 0.000 2.235 112 R HA 0.035 4.373 4.340 -0.003 0.000 0.213 112 R C 0.835 177.102 176.300 -0.054 0.000 1.059 112 R CA 0.850 56.942 56.100 -0.013 0.000 0.997 112 R CB -0.496 29.791 30.300 -0.022 0.000 0.884 112 R HN 0.513 nan 8.270 nan 0.000 0.462 113 N N -0.319 118.349 118.700 -0.053 0.000 2.322 113 N HA 0.073 4.811 4.740 -0.003 0.000 0.194 113 N C 0.384 175.689 175.510 -0.341 0.000 1.126 113 N CA 0.349 53.308 53.050 -0.152 0.000 0.845 113 N CB 1.174 39.617 38.487 -0.073 0.000 0.976 113 N HN 0.233 nan 8.380 nan 0.000 0.475 114 G N 0.797 109.494 108.800 -0.171 0.000 2.176 114 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.252 114 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.252 114 G C -0.509 174.388 174.900 -0.004 0.000 1.024 114 G CA 0.002 45.031 45.100 -0.118 0.000 0.755 114 G HN 0.540 nan 8.290 nan 0.000 0.507 115 H N -1.569 117.651 119.070 0.249 0.000 2.499 115 H HA 0.561 5.115 4.556 -0.003 0.000 0.340 115 H C 0.347 175.734 175.328 0.098 0.000 1.148 115 H CA -1.184 54.995 56.048 0.217 0.000 1.215 115 H CB 1.768 31.581 29.762 0.085 0.000 1.529 115 H HN 0.210 nan 8.280 nan 0.000 0.510 116 L N 2.357 123.562 121.223 -0.030 0.000 2.559 116 L HA -0.059 4.279 4.340 -0.003 0.000 0.274 116 L C 0.946 177.668 176.870 -0.247 0.000 1.205 116 L CA 0.631 55.111 54.840 -0.599 0.000 0.907 116 L CB -0.004 41.729 42.059 -0.543 0.000 1.153 116 L HN 0.728 nan 8.230 nan 0.000 0.490 117 N N 2.532 121.079 118.700 -0.255 0.000 2.454 117 N HA 0.177 4.915 4.740 -0.003 0.000 0.177 117 N C 0.302 175.754 175.510 -0.096 0.000 1.049 117 N CA 0.661 53.648 53.050 -0.105 0.000 0.887 117 N CB 0.670 39.127 38.487 -0.049 0.000 1.095 117 N HN 0.711 nan 8.380 nan 0.000 0.446 118 G N 0.485 109.204 108.800 -0.135 0.000 2.489 118 G HA2 0.496 4.454 3.960 -0.003 0.000 0.291 118 G HA3 0.496 4.454 3.960 -0.003 0.000 0.291 118 G C -2.053 172.797 174.900 -0.082 0.000 1.487 118 G CA -0.661 44.396 45.100 -0.071 0.000 0.795 118 G HN 0.068 nan 8.290 nan 0.000 0.513 119 L N -0.241 120.979 121.223 -0.005 0.000 2.371 119 L HA 0.795 5.133 4.340 -0.003 0.000 0.262 119 L C -0.227 176.695 176.870 0.085 0.000 1.006 119 L CA -0.919 53.925 54.840 0.007 0.000 0.818 119 L CB 2.769 44.823 42.059 -0.009 0.000 1.354 119 L HN 0.501 nan 8.230 nan 0.000 0.415 120 T N 2.343 116.923 114.554 0.043 0.000 2.812 120 T HA 0.591 4.940 4.350 -0.003 0.000 0.282 120 T C -1.016 173.691 174.700 0.011 0.000 0.990 120 T CA -0.316 61.821 62.100 0.062 0.000 0.960 120 T CB 1.726 70.611 68.868 0.028 0.000 0.948 120 T HN 0.244 nan 8.240 nan 0.000 0.438 121 L N 4.672 125.944 121.223 0.081 0.000 2.319 121 L HA 0.631 4.970 4.340 -0.003 0.000 0.281 121 L C -1.174 175.646 176.870 -0.083 0.000 1.005 121 L CA -0.511 54.319 54.840 -0.016 0.000 0.828 121 L CB 0.685 42.774 42.059 0.052 0.000 1.227 121 L HN 0.645 nan 8.230 nan 0.000 0.415 122 I N 5.445 125.869 120.570 -0.243 0.000 2.359 122 I HA 0.423 4.591 4.170 -0.003 0.000 0.284 122 I C -0.200 175.764 176.117 -0.254 0.000 1.018 122 I CA -0.502 60.585 61.300 -0.355 0.000 1.173 122 I CB 0.883 38.483 38.000 -0.667 0.000 1.326 122 I HN 0.479 nan 8.210 nan 0.000 0.462 123 R N 5.778 126.206 120.500 -0.120 0.000 2.246 123 R HA 0.510 4.848 4.340 -0.003 0.000 0.332 123 R C -0.809 175.524 176.300 0.054 0.000 0.974 123 R CA -0.469 55.601 56.100 -0.050 0.000 0.837 123 R CB 1.443 31.760 30.300 0.028 0.000 1.145 123 R HN 0.552 nan 8.270 nan 0.000 0.467 124 E N 2.649 122.886 120.200 0.061 0.000 2.266 124 E HA 0.258 4.607 4.350 -0.003 0.000 0.268 124 E C -0.970 175.849 176.600 0.363 0.000 0.879 124 E CA -0.916 55.583 56.400 0.166 0.000 0.762 124 E CB 1.885 31.642 29.700 0.095 0.000 1.199 124 E HN 0.568 nan 8.360 nan 0.000 0.422 125 H N 1.763 121.061 119.070 0.379 0.000 2.690 125 H HA 0.395 4.949 4.556 -0.003 0.000 0.368 125 H C -0.563 174.929 175.328 0.274 0.000 1.150 125 H CA -1.022 55.243 56.048 0.361 0.000 1.174 125 H CB 0.724 30.615 29.762 0.215 0.000 1.684 125 H HN 0.380 nan 8.280 nan 0.000 0.538 126 L N 1.957 123.256 121.223 0.126 0.000 2.525 126 L HA 0.140 4.479 4.340 -0.003 0.000 0.278 126 L C 1.020 177.855 176.870 -0.059 0.000 1.218 126 L CA -0.240 54.451 54.840 -0.248 0.000 0.878 126 L CB 0.370 42.243 42.059 -0.310 0.000 1.127 126 L HN 0.789 nan 8.230 nan 0.000 0.492 127 A N 3.051 125.783 122.820 -0.146 0.000 2.548 127 A HA 0.375 4.693 4.320 -0.003 0.000 0.247 127 A C 1.263 178.850 177.584 0.006 0.000 1.067 127 A CA 0.584 52.596 52.037 -0.042 0.000 0.757 127 A CB -0.232 18.724 19.000 -0.073 0.000 0.996 127 A HN 1.167 nan 8.150 nan 0.000 0.504 128 G N 1.761 110.604 108.800 0.072 0.000 2.176 128 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.253 128 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.253 128 G C 0.530 175.465 174.900 0.060 0.000 0.979 128 G CA 1.193 46.324 45.100 0.051 0.000 0.641 128 G HN 2.218 nan 8.290 nan 0.000 0.530 129 T N -1.581 113.038 114.554 0.108 0.000 2.950 129 T HA 0.736 5.084 4.350 -0.003 0.000 0.288 129 T C -2.628 172.118 174.700 0.077 0.000 1.035 129 T CA -1.692 60.464 62.100 0.092 0.000 1.028 129 T CB 2.722 71.649 68.868 0.098 0.000 1.109 129 T HN 0.016 nan 8.240 nan 0.000 0.514 130 P HA 0.187 nan 4.420 nan 0.000 0.269 130 P C 1.082 178.281 177.300 -0.168 0.000 1.215 130 P CA -0.492 62.576 63.100 -0.053 0.000 0.780 130 P CB 0.425 32.121 31.700 -0.007 0.000 0.898 131 V N 2.181 121.892 119.914 -0.338 0.000 2.407 131 V HA -0.227 3.891 4.120 -0.003 0.000 0.248 131 V C 1.381 177.440 176.094 -0.059 0.000 1.055 131 V CA 1.976 64.016 62.300 -0.433 0.000 1.049 131 V CB -1.703 29.943 31.823 -0.295 0.000 0.662 131 V HN 0.904 nan 8.190 nan 0.000 0.455 132 A N 0.577 123.391 122.820 -0.010 0.000 2.687 132 A HA -0.256 4.063 4.320 -0.003 0.000 0.299 132 A C 0.425 178.070 177.584 0.103 0.000 1.497 132 A CA 0.988 53.062 52.037 0.062 0.000 0.751 132 A CB -1.756 17.309 19.000 0.107 0.000 1.048 132 A HN 0.704 nan 8.150 nan 0.000 0.464 133 E N -0.126 120.120 120.200 0.077 0.000 2.366 133 E HA 0.440 4.789 4.350 -0.003 0.000 0.266 133 E C 0.529 177.184 176.600 0.090 0.000 1.015 133 E CA -0.101 56.359 56.400 0.100 0.000 0.906 133 E CB 0.351 30.096 29.700 0.076 0.000 0.979 133 E HN 0.492 nan 8.360 nan 0.000 0.443 134 R N 4.483 125.056 120.500 0.121 0.000 2.560 134 R HA 0.377 4.715 4.340 -0.003 0.000 0.270 134 R C -2.152 174.186 176.300 0.064 0.000 1.074 134 R CA -1.861 54.288 56.100 0.080 0.000 1.140 134 R CB -0.047 30.309 30.300 0.093 0.000 1.073 134 R HN 0.509 nan 8.270 nan 0.000 0.527 135 P HA -0.040 nan 4.420 nan 0.000 0.269 135 P C -0.722 176.595 177.300 0.028 0.000 1.215 135 P CA -0.416 62.702 63.100 0.030 0.000 0.780 135 P CB 0.402 32.113 31.700 0.019 0.000 0.898 136 L N 3.253 124.490 121.223 0.023 0.000 2.601 136 L HA -0.017 4.321 4.340 -0.003 0.000 0.277 136 L C -0.295 176.575 176.870 0.001 0.000 1.219 136 L CA 0.127 54.973 54.840 0.009 0.000 0.915 136 L CB -0.589 41.477 42.059 0.013 0.000 1.160 136 L HN 0.173 nan 8.230 nan 0.000 0.494 137 L N 5.737 126.951 121.223 -0.014 0.000 2.455 137 L HA 0.231 4.569 4.340 -0.003 0.000 0.272 137 L C -0.153 176.709 176.870 -0.013 0.000 1.174 137 L CA 0.755 55.586 54.840 -0.016 0.000 0.869 137 L CB 0.272 42.311 42.059 -0.034 0.000 1.130 137 L HN 0.679 nan 8.230 nan 0.000 0.474 138 Q N 4.358 124.158 119.800 -0.001 0.000 2.387 138 Q HA 0.298 4.637 4.340 -0.003 0.000 0.273 138 Q C 0.895 176.901 176.000 0.011 0.000 1.089 138 Q CA -0.862 54.943 55.803 0.004 0.000 0.824 138 Q CB 1.992 30.736 28.738 0.010 0.000 1.367 138 Q HN 0.544 nan 8.270 nan 0.000 0.443 139 I N 1.247 121.823 120.570 0.010 0.000 2.194 139 I HA -0.301 3.867 4.170 -0.003 0.000 0.246 139 I C 1.372 177.513 176.117 0.040 0.000 1.093 139 I CA 1.408 62.721 61.300 0.020 0.000 1.355 139 I CB -0.880 37.127 38.000 0.011 0.000 1.046 139 I HN 0.570 nan 8.210 nan 0.000 0.413 140 N N 1.173 119.893 118.700 0.034 0.000 2.348 140 N HA -0.167 4.572 4.740 -0.003 0.000 0.185 140 N C 1.279 176.828 175.510 0.065 0.000 1.019 140 N CA 0.973 54.049 53.050 0.043 0.000 0.880 140 N CB -0.395 38.108 38.487 0.027 0.000 0.965 140 N HN 0.403 nan 8.380 nan 0.000 0.437 141 D N -0.063 120.378 120.400 0.068 0.000 2.264 141 D HA -0.008 4.630 4.640 -0.003 0.000 0.208 141 D C 1.636 178.061 176.300 0.207 0.000 0.966 141 D CA 0.499 54.561 54.000 0.103 0.000 0.864 141 D CB 0.211 41.051 40.800 0.066 0.000 0.933 141 D HN 0.338 nan 8.370 nan 0.000 0.499 142 L N -0.161 121.174 121.223 0.185 0.000 2.556 142 L HA 0.177 4.516 4.340 -0.003 0.000 0.226 142 L C 0.766 177.872 176.870 0.394 0.000 1.089 142 L CA -0.091 54.920 54.840 0.284 0.000 0.864 142 L CB 0.277 42.379 42.059 0.072 0.000 1.067 142 L HN -0.149 nan 8.230 nan 0.000 0.477 143 L N 0.849 122.204 121.223 0.219 0.000 2.490 143 L HA 0.320 4.658 4.340 -0.003 0.000 0.274 143 L C 0.883 177.836 176.870 0.138 0.000 1.201 143 L CA 0.657 55.593 54.840 0.161 0.000 0.869 143 L CB 0.028 42.136 42.059 0.083 0.000 1.123 143 L HN 0.271 nan 8.230 nan 0.000 0.484 144 G N 3.268 112.132 108.800 0.107 0.000 2.250 144 G HA2 -0.032 3.926 3.960 -0.003 0.000 0.252 144 G HA3 -0.032 3.926 3.960 -0.003 0.000 0.252 144 G C -1.354 173.544 174.900 -0.003 0.000 1.325 144 G CA -0.747 44.340 45.100 -0.021 0.000 1.091 144 G HN 0.528 nan 8.290 nan 0.000 0.476 145 E N -0.903 119.183 120.200 -0.190 0.000 2.266 145 E HA 0.595 4.944 4.350 -0.003 0.000 0.268 145 E C -1.619 174.749 176.600 -0.387 0.000 0.879 145 E CA -0.546 55.784 56.400 -0.117 0.000 0.762 145 E CB 2.253 31.910 29.700 -0.071 0.000 1.199 145 E HN 0.445 nan 8.360 nan 0.000 0.422 146 W N 1.515 122.812 121.300 -0.006 0.000 2.883 146 W HA 0.484 5.143 4.660 -0.003 0.000 0.335 146 W C -0.233 176.283 176.519 -0.005 0.000 1.083 146 W CA -0.724 56.615 57.345 -0.010 0.000 1.233 146 W CB 1.429 30.882 29.460 -0.011 0.000 1.412 146 W HN 0.076 nan 8.180 nan 0.000 0.490 147 R N 1.534 122.145 120.500 0.185 0.000 2.673 147 R HA 0.840 5.178 4.340 -0.003 0.000 0.281 147 R C -0.053 176.311 176.300 0.107 0.000 0.991 147 R CA -0.926 55.242 56.100 0.112 0.000 0.896 147 R CB 1.839 32.167 30.300 0.048 0.000 1.201 147 R HN 0.799 nan 8.270 nan 0.000 0.457 148 G N 0.940 109.789 108.800 0.082 0.000 2.510 148 G HA2 0.364 4.322 3.960 -0.003 0.000 0.277 148 G HA3 0.364 4.322 3.960 -0.003 0.000 0.277 148 G C -1.694 173.230 174.900 0.041 0.000 1.223 148 G CA -0.357 44.781 45.100 0.063 0.000 0.887 148 G HN 0.291 nan 8.290 nan 0.000 0.485 149 Q N -1.016 118.807 119.800 0.038 0.000 2.456 149 Q HA 0.806 5.145 4.340 -0.003 0.000 0.283 149 Q C -0.604 175.422 176.000 0.044 0.000 1.084 149 Q CA -0.245 55.572 55.803 0.024 0.000 0.801 149 Q CB 2.465 31.214 28.738 0.019 0.000 1.434 149 Q HN 1.158 nan 8.270 nan 0.000 0.419 150 A N 0.710 123.563 122.820 0.056 0.000 2.414 150 A HA 0.824 5.142 4.320 -0.003 0.000 0.306 150 A C -1.271 176.416 177.584 0.172 0.000 1.054 150 A CA -0.647 51.470 52.037 0.133 0.000 0.724 150 A CB 1.351 20.486 19.000 0.225 0.000 1.267 150 A HN 0.414 nan 8.150 nan 0.000 0.418 151 V N 1.632 121.652 119.914 0.177 0.000 2.417 151 V HA 0.585 4.704 4.120 -0.003 0.000 0.291 151 V C -0.033 176.265 176.094 0.341 0.000 1.024 151 V CA -0.326 62.113 62.300 0.231 0.000 0.861 151 V CB 1.736 33.696 31.823 0.228 0.000 0.985 151 V HN 0.913 nan 8.190 nan 0.000 0.436 152 T N 6.490 121.236 114.554 0.320 0.000 2.779 152 T HA 0.673 5.021 4.350 -0.003 0.000 0.280 152 T C -0.187 174.460 174.700 -0.087 0.000 0.987 152 T CA -0.169 62.028 62.100 0.162 0.000 0.966 152 T CB 0.896 69.891 68.868 0.211 0.000 0.933 152 T HN 0.640 nan 8.240 nan 0.000 0.442 153 I N -0.000 120.433 120.570 -0.229 0.000 2.750 153 I HA 0.789 4.957 4.170 -0.003 0.000 0.308 153 I C -1.442 174.280 176.117 -0.658 0.000 1.016 153 I CA -1.375 59.717 61.300 -0.346 0.000 1.098 153 I CB 1.677 39.530 38.000 -0.245 0.000 1.279 153 I HN 0.450 nan 8.210 nan 0.000 0.454 154 Y N 1.389 121.611 120.300 -0.129 0.000 2.536 154 Y HA 0.530 5.078 4.550 -0.004 0.000 0.347 154 Y C 1.013 176.739 175.900 -0.290 0.000 1.000 154 Y CA -0.873 57.099 58.100 -0.213 0.000 1.051 154 Y CB 1.930 40.310 38.460 -0.133 0.000 1.259 154 Y HN 0.430 nan 8.280 nan 0.000 0.468 155 R N 0.190 120.519 120.500 -0.285 0.000 2.115 155 R HA -0.125 4.213 4.340 -0.003 0.000 0.230 155 R C 0.551 176.762 176.300 -0.149 0.000 1.111 155 R CA 1.715 57.608 56.100 -0.346 0.000 0.976 155 R CB -0.169 29.827 30.300 -0.507 0.000 0.870 155 R HN 0.793 nan 8.270 nan 0.000 0.445 156 D N 0.178 120.527 120.400 -0.085 0.000 2.363 156 D HA -0.054 4.584 4.640 -0.003 0.000 0.226 156 D C 0.652 176.940 176.300 -0.020 0.000 1.020 156 D CA 0.173 54.143 54.000 -0.050 0.000 0.892 156 D CB -0.195 40.569 40.800 -0.059 0.000 0.900 156 D HN 0.140 nan 8.370 nan 0.000 0.531 157 L N -1.171 120.054 121.223 0.003 0.000 4.367 157 L HA -0.328 4.010 4.340 -0.003 0.000 0.424 157 L C 0.951 177.843 176.870 0.037 0.000 1.152 157 L CA 0.459 55.315 54.840 0.026 0.000 0.974 157 L CB -1.963 40.104 42.059 0.015 0.000 2.012 157 L HN 0.407 nan 8.230 nan 0.000 0.922 158 R N 1.263 121.776 120.500 0.023 0.000 2.873 158 R HA 0.249 4.588 4.340 -0.003 0.000 0.267 158 R C -2.189 174.147 176.300 0.060 0.000 1.009 158 R CA -0.895 55.199 56.100 -0.009 0.000 1.152 158 R CB -0.261 29.966 30.300 -0.121 0.000 1.047 158 R HN -0.101 nan 8.270 nan 0.000 0.470 159 P HA 0.169 nan 4.420 nan 0.000 0.268 159 P C -2.417 174.981 177.300 0.164 0.000 1.205 159 P CA -1.143 62.003 63.100 0.075 0.000 0.771 159 P CB 0.126 31.847 31.700 0.034 0.000 0.858 160 P HA 0.114 nan 4.420 nan 0.000 0.269 160 P C -0.578 176.829 177.300 0.179 0.000 1.215 160 P CA 0.351 63.580 63.100 0.215 0.000 0.780 160 P CB 0.461 32.248 31.700 0.145 0.000 0.898 161 D N 1.446 121.979 120.400 0.222 0.000 2.198 161 D HA 0.405 5.043 4.640 -0.003 0.000 0.247 161 D C -0.218 175.988 176.300 -0.157 0.000 1.010 161 D CA 0.016 54.023 54.000 0.010 0.000 0.880 161 D CB 1.233 42.102 40.800 0.117 0.000 1.209 161 D HN 0.105 nan 8.370 nan 0.000 0.451 162 I N 1.744 122.056 120.570 -0.430 0.000 2.545 162 I HA 0.367 4.535 4.170 -0.003 0.000 0.292 162 I C -0.792 174.950 176.117 -0.624 0.000 1.040 162 I CA -0.651 60.450 61.300 -0.333 0.000 1.068 162 I CB 0.962 38.876 38.000 -0.144 0.000 1.251 162 I HN 0.282 nan 8.210 nan 0.000 0.424 163 Y N 1.862 122.070 120.300 -0.153 0.000 2.576 163 Y HA 0.416 4.964 4.550 -0.003 0.000 0.346 163 Y C 0.489 176.241 175.900 -0.246 0.000 1.018 163 Y CA -0.832 57.097 58.100 -0.286 0.000 1.050 163 Y CB 1.990 40.033 38.460 -0.694 0.000 1.280 163 Y HN 0.499 nan 8.280 nan 0.000 0.474 164 S N 0.925 116.597 115.700 -0.046 0.000 2.585 164 S HA 0.657 5.126 4.470 -0.003 0.000 0.277 164 S C -0.433 174.124 174.600 -0.071 0.000 1.241 164 S CA -0.364 57.810 58.200 -0.042 0.000 1.041 164 S CB 0.262 63.452 63.200 -0.017 0.000 0.987 164 S HN 0.719 nan 8.310 nan 0.000 0.512 165 T N 0.950 115.496 114.554 -0.014 0.000 2.893 165 T HA 0.741 5.090 4.350 -0.003 0.000 0.291 165 T C -0.776 173.963 174.700 0.064 0.000 1.028 165 T CA -0.680 61.439 62.100 0.032 0.000 0.995 165 T CB 1.637 70.552 68.868 0.079 0.000 1.051 165 T HN 0.450 nan 8.240 nan 0.000 0.470 166 T N 2.524 117.127 114.554 0.081 0.000 2.916 166 T HA 0.660 5.008 4.350 -0.003 0.000 0.298 166 T C -1.656 173.111 174.700 0.113 0.000 1.031 166 T CA -0.668 61.489 62.100 0.096 0.000 0.993 166 T CB 1.507 70.416 68.868 0.069 0.000 1.045 166 T HN 0.768 nan 8.240 nan 0.000 0.454 167 L N 3.211 124.532 121.223 0.164 0.000 2.439 167 L HA 0.627 4.965 4.340 -0.003 0.000 0.270 167 L C -1.363 175.648 176.870 0.234 0.000 0.972 167 L CA -0.453 54.484 54.840 0.161 0.000 0.836 167 L CB 1.328 43.457 42.059 0.117 0.000 1.255 167 L HN 0.513 nan 8.230 nan 0.000 0.404 168 K N 6.744 127.242 120.400 0.164 0.000 2.292 168 K HA 0.716 5.034 4.320 -0.003 0.000 0.257 168 K C -1.286 175.405 176.600 0.151 0.000 0.940 168 K CA -0.554 55.827 56.287 0.156 0.000 0.811 168 K CB 2.357 34.913 32.500 0.094 0.000 1.120 168 K HN 0.539 nan 8.250 nan 0.000 0.428 169 I N 3.087 123.759 120.570 0.169 0.000 2.478 169 I HA 0.236 4.405 4.170 -0.003 0.000 0.287 169 I C -0.790 175.392 176.117 0.109 0.000 1.042 169 I CA -0.797 60.590 61.300 0.146 0.000 1.067 169 I CB 1.744 39.846 38.000 0.170 0.000 1.233 169 I HN 0.389 nan 8.210 nan 0.000 0.431 170 Q N 5.919 125.766 119.800 0.078 0.000 2.416 170 Q HA 0.588 4.926 4.340 -0.003 0.000 0.281 170 Q C -1.015 175.006 176.000 0.035 0.000 1.067 170 Q CA -0.893 54.941 55.803 0.052 0.000 0.809 170 Q CB 3.440 32.202 28.738 0.041 0.000 1.418 170 Q HN 0.569 nan 8.270 nan 0.000 0.411 171 L N 2.211 123.447 121.223 0.022 0.000 2.349 171 L HA 0.194 4.533 4.340 -0.003 0.000 0.275 171 L C 0.712 177.585 176.870 0.005 0.000 1.115 171 L CA -0.387 54.457 54.840 0.007 0.000 0.820 171 L CB 0.320 42.381 42.059 0.003 0.000 1.135 171 L HN 0.683 nan 8.230 nan 0.000 0.445 172 D N 0.672 121.071 120.400 -0.001 0.000 2.496 172 D HA 0.105 4.743 4.640 -0.003 0.000 0.283 172 D C 0.041 176.338 176.300 -0.005 0.000 1.214 172 D CA -0.392 53.608 54.000 -0.001 0.000 1.089 172 D CB 0.496 41.295 40.800 -0.002 0.000 1.141 172 D HN 0.589 nan 8.370 nan 0.000 0.580 173 D N -2.944 117.453 120.400 -0.005 0.000 2.513 173 D HA 0.385 5.023 4.640 -0.003 0.000 0.222 173 D C 1.258 177.553 176.300 -0.007 0.000 1.210 173 D CA 0.368 54.365 54.000 -0.005 0.000 0.825 173 D CB 0.375 41.174 40.800 -0.003 0.000 1.037 173 D HN 0.542 nan 8.370 nan 0.000 0.506 174 A N 0.810 123.625 122.820 -0.009 0.000 1.285 174 A HA -0.196 4.122 4.320 -0.003 0.000 0.233 174 A C 2.282 179.855 177.584 -0.018 0.000 0.551 174 A CA 3.146 55.175 52.037 -0.013 0.000 1.094 174 A CB -2.039 16.953 19.000 -0.014 0.000 1.471 174 A HN 1.571 nan 8.150 nan 0.000 0.723 175 G N -1.899 106.890 108.800 -0.017 0.000 2.159 175 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.256 175 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.256 175 G C 0.153 175.034 174.900 -0.032 0.000 0.977 175 G CA 1.367 46.454 45.100 -0.021 0.000 0.652 175 G HN 1.173 nan 8.290 nan 0.000 0.531 176 R N -0.887 119.590 120.500 -0.038 0.000 2.577 176 R HA 0.696 5.034 4.340 -0.003 0.000 0.269 176 R C 0.468 176.734 176.300 -0.057 0.000 1.084 176 R CA -0.620 55.444 56.100 -0.060 0.000 1.163 176 R CB 0.768 31.031 30.300 -0.062 0.000 1.100 176 R HN 0.196 nan 8.270 nan 0.000 0.547 180 S N 2.281 118.030 115.700 0.081 0.000 2.596 180 S HA 0.735 5.204 4.470 -0.003 0.000 0.318 180 S C -1.261 173.365 174.600 0.043 0.000 1.097 180 S CA -0.076 58.156 58.200 0.053 0.000 1.080 180 S CB 1.373 64.606 63.200 0.054 0.000 0.991 180 S HN 0.491 nan 8.310 nan 0.000 0.471 181 T N 3.784 118.347 114.554 0.015 0.000 2.812 181 T HA 0.503 4.851 4.350 -0.003 0.000 0.282 181 T C -0.724 173.994 174.700 0.031 0.000 0.990 181 T CA -0.606 61.503 62.100 0.015 0.000 0.960 181 T CB 1.526 70.371 68.868 -0.038 0.000 0.948 181 T HN 0.445 nan 8.240 nan 0.000 0.438 182 S N 2.517 118.255 115.700 0.064 0.000 2.475 182 S HA 0.717 5.185 4.470 -0.003 0.000 0.298 182 S C -1.152 173.532 174.600 0.140 0.000 1.119 182 S CA -0.711 57.537 58.200 0.079 0.000 1.085 182 S CB 0.760 63.994 63.200 0.056 0.000 1.028 182 S HN 0.665 nan 8.310 nan 0.000 0.489 183 F N 2.455 122.378 119.950 -0.045 0.000 2.659 183 F HA 0.544 5.072 4.527 0.002 0.000 0.342 183 F C 0.728 176.492 175.800 -0.061 0.000 1.168 183 F CA 0.350 58.306 58.000 -0.074 0.000 1.003 183 F CB 0.358 39.265 39.000 -0.155 0.000 1.267 183 F HN 0.857 nan 8.300 nan 0.000 0.463 184 G N 5.389 114.028 108.800 -0.269 0.000 2.651 184 G HA2 -0.412 3.547 3.960 -0.003 0.000 0.315 184 G HA3 -0.412 3.547 3.960 -0.003 0.000 0.315 184 G C 0.924 175.854 174.900 0.049 0.000 1.258 184 G CA 0.786 45.882 45.100 -0.006 0.000 1.002 184 G HN 0.920 nan 8.290 nan 0.000 0.551 185 E N 0.637 120.887 120.200 0.084 0.000 2.502 185 E HA 0.112 4.460 4.350 -0.003 0.000 0.194 185 E C 1.332 177.968 176.600 0.060 0.000 1.062 185 E CA 0.311 56.752 56.400 0.068 0.000 0.867 185 E CB 0.226 29.968 29.700 0.070 0.000 0.888 185 E HN 0.545 nan 8.360 nan 0.000 0.510 186 R N 1.340 121.884 120.500 0.074 0.000 2.255 186 R HA 0.236 4.575 4.340 -0.003 0.000 0.326 186 R C -1.153 175.177 176.300 0.050 0.000 0.986 186 R CA -0.184 55.950 56.100 0.056 0.000 0.847 186 R CB 1.424 31.756 30.300 0.054 0.000 1.111 186 R HN -0.107 nan 8.270 nan 0.000 0.452 187 T N 5.733 120.303 114.554 0.027 0.000 2.829 187 T HA 0.486 4.834 4.350 -0.003 0.000 0.280 187 T C -0.288 174.410 174.700 -0.003 0.000 0.999 187 T CA -0.461 61.650 62.100 0.019 0.000 0.983 187 T CB 1.159 70.041 68.868 0.024 0.000 0.968 187 T HN 0.475 nan 8.240 nan 0.000 0.446 188 I N 2.568 123.127 120.570 -0.019 0.000 2.447 188 I HA 0.351 4.519 4.170 -0.003 0.000 0.287 188 I C -0.210 175.896 176.117 -0.019 0.000 1.023 188 I CA -0.589 60.690 61.300 -0.036 0.000 1.083 188 I CB 2.076 40.025 38.000 -0.086 0.000 1.245 188 I HN 0.511 nan 8.210 nan 0.000 0.434 189 T N 3.975 118.534 114.554 0.008 0.000 2.791 189 T HA 0.481 4.829 4.350 -0.003 0.000 0.288 189 T C -0.505 174.233 174.700 0.062 0.000 0.999 189 T CA -0.562 61.561 62.100 0.037 0.000 0.952 189 T CB 1.395 70.287 68.868 0.039 0.000 0.938 189 T HN 0.520 nan 8.240 nan 0.000 0.444 190 S N 2.106 117.879 115.700 0.121 0.000 2.546 190 S HA 0.663 5.132 4.470 -0.003 0.000 0.274 190 S C -0.459 174.297 174.600 0.260 0.000 1.121 190 S CA -0.605 57.712 58.200 0.195 0.000 0.887 190 S CB 1.496 64.850 63.200 0.257 0.000 1.094 190 S HN 0.585 nan 8.310 nan 0.000 0.474 191 T N 2.928 117.574 114.554 0.153 0.000 2.909 191 T HA 0.758 5.107 4.350 -0.003 0.000 0.286 191 T C -0.155 174.470 174.700 -0.126 0.000 1.002 191 T CA -0.266 61.854 62.100 0.033 0.000 1.074 191 T CB 1.266 70.138 68.868 0.007 0.000 0.984 191 T HN 0.877 nan 8.240 nan 0.000 0.495 192 A N 1.934 124.527 122.820 -0.378 0.000 2.469 192 A HA 0.837 5.155 4.320 -0.003 0.000 0.299 192 A C 0.129 177.498 177.584 -0.357 0.000 1.098 192 A CA -0.949 50.689 52.037 -0.666 0.000 0.737 192 A CB 1.260 19.329 19.000 -1.551 0.000 1.312 192 A HN 0.811 nan 8.150 nan 0.000 0.414 193 T N -0.690 113.692 114.554 -0.286 0.000 2.902 193 T HA 0.715 5.063 4.350 -0.003 0.000 0.283 193 T C -0.324 174.278 174.700 -0.162 0.000 1.009 193 T CA -0.322 61.675 62.100 -0.170 0.000 1.051 193 T CB 0.641 69.444 68.868 -0.109 0.000 0.999 193 T HN 0.406 nan 8.240 nan 0.000 0.474 194 I N 2.090 122.593 120.570 -0.111 0.000 2.377 194 I HA 0.414 4.582 4.170 -0.003 0.000 0.293 194 I C 0.009 176.093 176.117 -0.056 0.000 0.987 194 I CA -0.806 60.444 61.300 -0.083 0.000 1.185 194 I CB 1.557 39.518 38.000 -0.064 0.000 1.341 194 I HN 0.598 nan 8.210 nan 0.000 0.455 195 K N 5.261 125.634 120.400 -0.046 0.000 2.675 195 K HA 0.555 4.874 4.320 -0.003 0.000 0.224 195 K C 0.355 176.941 176.600 -0.023 0.000 1.003 195 K CA -0.531 55.737 56.287 -0.032 0.000 1.034 195 K CB 1.664 34.145 32.500 -0.031 0.000 1.218 195 K HN 0.874 nan 8.250 nan 0.000 0.507 196 G N 1.804 110.593 108.800 -0.019 0.000 2.602 196 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.310 196 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.310 196 G C 0.772 175.663 174.900 -0.014 0.000 1.183 196 G CA 0.539 45.631 45.100 -0.013 0.000 0.979 196 G HN 0.429 nan 8.290 nan 0.000 0.545 197 S N 0.556 116.248 115.700 -0.013 0.000 2.605 197 S HA 0.461 4.930 4.470 -0.003 0.000 0.217 197 S C 0.717 175.305 174.600 -0.020 0.000 0.958 197 S CA 0.244 58.433 58.200 -0.018 0.000 0.919 197 S CB -0.136 63.053 63.200 -0.019 0.000 0.780 197 S HN 0.416 nan 8.310 nan 0.000 0.507 198 I N 1.463 122.022 120.570 -0.018 0.000 2.433 198 I HA 0.356 4.525 4.170 -0.003 0.000 0.292 198 I C -0.844 175.258 176.117 -0.024 0.000 1.001 198 I CA -0.652 60.640 61.300 -0.013 0.000 1.119 198 I CB 2.041 40.035 38.000 -0.010 0.000 1.289 198 I HN -0.189 nan 8.210 nan 0.000 0.438 199 V N 6.933 126.839 119.914 -0.014 0.000 2.417 199 V HA 0.373 4.492 4.120 -0.003 0.000 0.291 199 V C -0.474 175.590 176.094 -0.051 0.000 1.024 199 V CA -0.664 61.596 62.300 -0.067 0.000 0.861 199 V CB 1.774 33.571 31.823 -0.044 0.000 0.985 199 V HN 0.391 nan 8.190 nan 0.000 0.436 200 L N 6.198 127.332 121.223 -0.148 0.000 2.298 200 L HA 0.643 4.981 4.340 -0.003 0.000 0.284 200 L C -1.098 175.669 176.870 -0.172 0.000 1.013 200 L CA 0.093 54.893 54.840 -0.067 0.000 0.824 200 L CB 0.881 42.911 42.059 -0.047 0.000 1.221 200 L HN 0.458 nan 8.230 nan 0.000 0.418 201 F N 4.592 124.547 119.950 0.009 0.000 2.332 201 F HA 0.369 4.894 4.527 -0.003 0.000 0.368 201 F C 0.369 176.176 175.800 0.012 0.000 1.110 201 F CA -0.464 57.541 58.000 0.007 0.000 1.087 201 F CB 1.063 40.065 39.000 0.004 0.000 1.235 201 F HN 0.633 nan 8.300 nan 0.000 0.470 202 D N 0.511 120.998 120.400 0.145 0.000 2.562 202 D HA 0.005 4.643 4.640 -0.003 0.000 0.246 202 D C 0.943 177.286 176.300 0.072 0.000 1.347 202 D CA 0.044 54.103 54.000 0.097 0.000 0.800 202 D CB -0.221 40.616 40.800 0.061 0.000 1.111 202 D HN 0.533 nan 8.370 nan 0.000 0.508 203 Q N 0.041 119.889 119.800 0.081 0.000 2.200 203 Q HA 0.020 4.359 4.340 -0.003 0.000 0.197 203 Q C -0.150 175.883 176.000 0.054 0.000 0.953 203 Q CA 0.398 56.235 55.803 0.057 0.000 0.851 203 Q CB 0.362 29.132 28.738 0.052 0.000 0.938 203 Q HN 0.090 nan 8.270 nan 0.000 0.488 204 D N 0.207 120.649 120.400 0.069 0.000 2.225 204 D HA 0.087 4.725 4.640 -0.003 0.000 0.248 204 D C -1.823 174.498 176.300 0.034 0.000 1.096 204 D CA -2.219 51.809 54.000 0.047 0.000 0.863 204 D CB 1.711 42.543 40.800 0.054 0.000 1.156 204 D HN 0.053 nan 8.370 nan 0.000 0.450 205 P HA -0.093 nan 4.420 nan 0.000 0.225 205 P C 0.570 177.873 177.300 0.006 0.000 1.148 205 P CA 0.734 63.844 63.100 0.016 0.000 0.779 205 P CB 0.565 32.273 31.700 0.013 0.000 0.780 206 E N -0.157 120.038 120.200 -0.008 0.000 2.481 206 E HA -0.000 4.348 4.350 -0.003 0.000 0.195 206 E C 0.720 177.274 176.600 -0.077 0.000 1.047 206 E CA 0.511 56.887 56.400 -0.040 0.000 0.867 206 E CB 0.159 29.828 29.700 -0.052 0.000 0.858 206 E HN 0.320 nan 8.360 nan 0.000 0.513 207 K N 1.199 121.569 120.400 -0.050 0.000 2.803 207 K HA 0.099 4.417 4.320 -0.003 0.000 0.229 207 K C -0.831 175.774 176.600 0.009 0.000 1.084 207 K CA -0.122 56.109 56.287 -0.093 0.000 1.063 207 K CB 0.611 32.987 32.500 -0.206 0.000 1.254 207 K HN -0.271 nan 8.250 nan 0.000 0.551 208 Q N 2.966 122.782 119.800 0.027 0.000 2.626 208 Q HA 0.245 4.584 4.340 -0.003 0.000 0.239 208 Q C -0.686 175.373 176.000 0.098 0.000 1.101 208 Q CA -0.416 55.434 55.803 0.078 0.000 0.918 208 Q CB 1.249 30.023 28.738 0.059 0.000 1.151 208 Q HN 0.484 nan 8.270 nan 0.000 0.531 209 V N -0.616 119.384 119.914 0.143 0.000 3.147 209 V HA 0.661 4.779 4.120 -0.003 0.000 0.306 209 V C -1.111 175.111 176.094 0.212 0.000 1.209 209 V CA -1.252 61.139 62.300 0.152 0.000 1.023 209 V CB 2.275 34.145 31.823 0.078 0.000 1.059 209 V HN 0.532 nan 8.190 nan 0.000 0.435 210 Q N 1.580 121.485 119.800 0.175 0.000 2.309 210 Q HA 0.869 5.207 4.340 -0.003 0.000 0.264 210 Q C -1.485 174.601 176.000 0.143 0.000 1.008 210 Q CA -0.923 54.972 55.803 0.153 0.000 0.853 210 Q CB 2.368 31.162 28.738 0.094 0.000 1.314 210 Q HN 0.694 nan 8.270 nan 0.000 0.448 211 V N 3.374 123.374 119.914 0.143 0.000 2.417 211 V HA 0.430 4.548 4.120 -0.003 0.000 0.291 211 V C -0.874 175.245 176.094 0.040 0.000 1.024 211 V CA -0.845 61.513 62.300 0.097 0.000 0.861 211 V CB 1.348 33.254 31.823 0.138 0.000 0.985 211 V HN 0.782 nan 8.190 nan 0.000 0.436 212 L N 6.410 127.635 121.223 0.003 0.000 2.313 212 L HA 0.632 4.970 4.340 -0.003 0.000 0.283 212 L C -0.676 176.157 176.870 -0.061 0.000 1.013 212 L CA -0.016 54.804 54.840 -0.033 0.000 0.816 212 L CB 1.376 43.404 42.059 -0.052 0.000 1.236 212 L HN 0.539 nan 8.230 nan 0.000 0.419 213 L N 6.249 127.435 121.223 -0.062 0.000 2.292 213 L HA 0.519 4.857 4.340 -0.003 0.000 0.284 213 L C -0.422 176.377 176.870 -0.118 0.000 1.065 213 L CA -0.319 54.477 54.840 -0.074 0.000 0.806 213 L CB 1.135 43.166 42.059 -0.045 0.000 1.175 213 L HN 0.606 nan 8.230 nan 0.000 0.431 214 L N 3.250 124.382 121.223 -0.153 0.000 2.257 214 L HA 0.636 4.974 4.340 -0.003 0.000 0.257 214 L C -2.331 174.440 176.870 -0.166 0.000 1.033 214 L CA -2.112 52.579 54.840 -0.248 0.000 0.835 214 L CB 2.179 44.008 42.059 -0.383 0.000 1.398 214 L HN 0.321 nan 8.230 nan 0.000 0.429 215 P HA 0.013 nan 4.420 nan 0.000 0.270 215 P C -0.491 176.790 177.300 -0.031 0.000 1.227 215 P CA 0.325 63.392 63.100 -0.056 0.000 0.788 215 P CB 0.283 31.993 31.700 0.016 0.000 0.926 216 D N 0.521 120.945 120.400 0.039 0.000 2.870 216 D HA -0.166 4.472 4.640 -0.003 0.000 0.228 216 D C 0.817 177.239 176.300 0.203 0.000 1.147 216 D CA 1.846 55.916 54.000 0.116 0.000 0.757 216 D CB -1.754 39.098 40.800 0.087 0.000 1.091 216 D HN 0.766 nan 8.370 nan 0.000 0.429 217 G N -1.922 106.942 108.800 0.107 0.000 2.168 217 G HA2 -0.040 3.918 3.960 -0.003 0.000 0.257 217 G HA3 -0.040 3.918 3.960 -0.003 0.000 0.257 217 G C 0.492 175.458 174.900 0.110 0.000 0.997 217 G CA 0.809 45.965 45.100 0.093 0.000 0.708 217 G HN 1.378 nan 8.290 nan 0.000 0.520 218 A N -0.327 122.507 122.820 0.024 0.000 2.316 218 A HA 0.881 5.200 4.320 -0.003 0.000 0.284 218 A C 0.623 178.148 177.584 -0.098 0.000 1.115 218 A CA 0.730 52.723 52.037 -0.074 0.000 0.812 218 A CB 0.973 19.864 19.000 -0.181 0.000 1.064 218 A HN 1.952 nan 8.150 nan 0.000 0.489 219 S N -0.144 115.500 115.700 -0.093 0.000 2.569 219 S HA 0.833 5.301 4.470 -0.003 0.000 0.280 219 S C -0.617 173.948 174.600 -0.059 0.000 1.111 219 S CA -0.133 58.019 58.200 -0.080 0.000 0.887 219 S CB 1.799 64.958 63.200 -0.067 0.000 1.095 219 S HN 1.972 nan 8.310 nan 0.000 0.476 220 A N 1.481 124.270 122.820 -0.052 0.000 2.330 220 A HA 0.776 5.095 4.320 -0.003 0.000 0.313 220 A C -0.345 177.249 177.584 0.016 0.000 1.124 220 A CA -0.716 51.308 52.037 -0.022 0.000 0.774 220 A CB 1.247 20.218 19.000 -0.049 0.000 1.198 220 A HN 0.770 nan 8.150 nan 0.000 0.465 221 T N 2.247 116.830 114.554 0.047 0.000 2.770 221 T HA 0.591 4.939 4.350 -0.003 0.000 0.283 221 T C -0.187 174.600 174.700 0.146 0.000 0.988 221 T CA -0.164 61.981 62.100 0.075 0.000 0.957 221 T CB 0.984 69.873 68.868 0.034 0.000 0.930 221 T HN 0.539 nan 8.240 nan 0.000 0.443 222 S N 4.613 120.426 115.700 0.188 0.000 2.521 222 S HA 0.555 5.023 4.470 -0.003 0.000 0.295 222 S C -2.646 172.140 174.600 0.310 0.000 1.098 222 S CA -1.455 56.947 58.200 0.337 0.000 0.999 222 S CB 1.570 64.953 63.200 0.305 0.000 1.034 222 S HN 0.404 nan 8.310 nan 0.000 0.483 223 P HA 0.094 nan 4.420 nan 0.000 0.264 223 P C 0.586 178.043 177.300 0.261 0.000 1.183 223 P CA 0.025 63.250 63.100 0.209 0.000 0.763 223 P CB 0.367 32.095 31.700 0.047 0.000 0.807 224 L N 1.435 122.769 121.223 0.184 0.000 2.131 224 L HA -0.077 4.261 4.340 -0.003 0.000 0.210 224 L C 1.281 178.310 176.870 0.264 0.000 1.092 224 L CA 1.580 56.539 54.840 0.198 0.000 0.759 224 L CB -0.341 41.801 42.059 0.139 0.000 0.903 224 L HN 0.440 nan 8.230 nan 0.000 0.435 225 K N -0.540 119.960 120.400 0.166 0.000 2.571 225 K HA 0.288 4.606 4.320 -0.003 0.000 0.252 225 K C -1.260 175.306 176.600 -0.057 0.000 0.956 225 K CA -0.538 55.800 56.287 0.085 0.000 0.822 225 K CB 2.120 34.654 32.500 0.058 0.000 1.286 225 K HN -0.334 nan 8.250 nan 0.000 0.439 226 V N 5.288 125.111 119.914 -0.152 0.000 2.446 226 V HA 0.068 4.186 4.120 -0.003 0.000 0.276 226 V C 0.017 175.972 176.094 -0.231 0.000 1.030 226 V CA 0.088 62.206 62.300 -0.303 0.000 1.033 226 V CB 0.830 32.399 31.823 -0.423 0.000 0.993 226 V HN 0.645 nan 8.190 nan 0.000 0.477 227 Q N 3.859 123.534 119.800 -0.210 0.000 2.266 227 Q HA 0.516 4.855 4.340 -0.003 0.000 0.261 227 Q C -0.697 175.208 176.000 -0.159 0.000 0.985 227 Q CA -1.114 54.599 55.803 -0.150 0.000 0.873 227 Q CB 2.483 31.160 28.738 -0.102 0.000 1.306 227 Q HN 0.463 nan 8.270 nan 0.000 0.447 228 L N 1.971 123.120 121.223 -0.125 0.000 2.485 228 L HA 0.036 4.374 4.340 -0.003 0.000 0.275 228 L C 1.111 177.926 176.870 -0.092 0.000 1.207 228 L CA 0.811 55.585 54.840 -0.109 0.000 0.855 228 L CB -0.062 41.946 42.059 -0.085 0.000 1.114 228 L HN 0.593 nan 8.230 nan 0.000 0.485 229 R N 0.550 120.998 120.500 -0.087 0.000 3.525 229 R HA -0.189 4.149 4.340 -0.003 0.000 0.276 229 R C -0.693 175.567 176.300 -0.067 0.000 1.116 229 R CA 0.365 56.425 56.100 -0.066 0.000 0.745 229 R CB -1.208 29.064 30.300 -0.046 0.000 1.185 229 R HN 0.605 nan 8.270 nan 0.000 0.454 230 Q N -0.002 119.739 119.800 -0.098 0.000 2.394 230 Q HA 0.468 4.806 4.340 -0.003 0.000 0.273 230 Q C -2.303 173.615 176.000 -0.138 0.000 1.089 230 Q CA -2.096 53.651 55.803 -0.092 0.000 0.812 230 Q CB 2.266 30.950 28.738 -0.090 0.000 1.353 230 Q HN -0.048 nan 8.270 nan 0.000 0.438 231 P HA 0.291 nan 4.420 nan 0.000 0.272 231 P C -0.689 176.382 177.300 -0.382 0.000 1.223 231 P CA -0.151 62.810 63.100 -0.232 0.000 0.784 231 P CB 0.878 32.488 31.700 -0.150 0.000 0.923 232 L N 1.762 122.609 121.223 -0.626 0.000 2.388 232 L HA 0.554 4.892 4.340 -0.003 0.000 0.264 232 L C -0.600 175.869 176.870 -0.667 0.000 0.998 232 L CA -0.706 53.759 54.840 -0.625 0.000 0.817 232 L CB 1.607 43.121 42.059 -0.907 0.000 1.338 232 L HN 0.256 nan 8.230 nan 0.000 0.414 233 F N 2.829 122.835 119.950 0.092 0.000 2.579 233 F HA 0.431 4.957 4.527 -0.002 0.000 0.325 233 F C -0.533 175.435 175.800 0.281 0.000 1.162 233 F CA -0.483 57.629 58.000 0.187 0.000 0.946 233 F CB 1.810 40.837 39.000 0.045 0.000 1.211 233 F HN 0.133 nan 8.300 nan 0.000 0.447 234 L N 4.276 125.759 121.223 0.433 0.000 2.264 234 L HA 0.549 4.887 4.340 -0.003 0.000 0.289 234 L C -0.664 176.297 176.870 0.153 0.000 1.044 234 L CA 0.067 55.045 54.840 0.229 0.000 0.807 234 L CB 0.783 42.845 42.059 0.005 0.000 1.192 234 L HN 0.605 nan 8.230 nan 0.000 0.425 235 E N 4.256 124.531 120.200 0.125 0.000 2.293 235 E HA 0.828 5.176 4.350 -0.003 0.000 0.270 235 E C -1.288 175.350 176.600 0.063 0.000 0.879 235 E CA -1.003 55.447 56.400 0.083 0.000 0.756 235 E CB 2.057 31.797 29.700 0.067 0.000 1.208 235 E HN 0.697 nan 8.360 nan 0.000 0.428 236 A N 1.440 124.311 122.820 0.085 0.000 2.566 236 A HA 0.933 5.251 4.320 -0.003 0.000 0.292 236 A C -0.760 176.949 177.584 0.210 0.000 1.112 236 A CA -0.374 51.736 52.037 0.122 0.000 0.707 236 A CB 2.120 21.207 19.000 0.145 0.000 1.302 236 A HN 0.603 nan 8.150 nan 0.000 0.409 237 G N -1.461 107.391 108.800 0.088 0.000 2.660 237 G HA2 0.564 4.523 3.960 -0.003 0.000 0.294 237 G HA3 0.564 4.523 3.960 -0.003 0.000 0.294 237 G C -2.202 172.557 174.900 -0.235 0.000 1.369 237 G CA -0.384 44.667 45.100 -0.081 0.000 0.912 237 G HN 1.185 nan 8.290 nan 0.000 0.479 238 W N 2.380 123.272 121.300 -0.679 0.000 3.036 238 W HA 0.531 5.191 4.660 -0.001 0.000 0.337 238 W C -1.746 174.493 176.519 -0.467 0.000 1.055 238 W CA -1.726 55.241 57.345 -0.631 0.000 1.248 238 W CB 1.629 30.500 29.460 -0.981 0.000 1.335 238 W HN 0.413 nan 8.180 nan 0.000 0.446 239 L N 8.084 129.173 121.223 -0.223 0.000 2.401 239 L HA 0.266 4.604 4.340 -0.003 0.000 0.283 239 L C 0.825 177.373 176.870 -0.537 0.000 1.151 239 L CA 0.593 55.237 54.840 -0.326 0.000 0.942 239 L CB -0.110 41.844 42.059 -0.174 0.000 1.283 239 L HN 0.593 nan 8.230 nan 0.000 0.442 240 I N 1.986 122.081 120.570 -0.791 0.000 2.353 240 I HA -0.091 4.077 4.170 -0.003 0.000 0.248 240 I C 0.809 176.584 176.117 -0.569 0.000 1.119 240 I CA 0.794 61.450 61.300 -1.073 0.000 1.417 240 I CB -0.126 37.118 38.000 -1.261 0.000 1.078 240 I HN 0.574 nan 8.210 nan 0.000 0.421 241 Q N -0.727 118.867 119.800 -0.344 0.000 2.544 241 Q HA 0.248 4.586 4.340 -0.003 0.000 0.291 241 Q C 0.957 176.917 176.000 -0.067 0.000 1.068 241 Q CA 0.049 55.751 55.803 -0.168 0.000 0.785 241 Q CB 1.490 30.154 28.738 -0.124 0.000 1.481 241 Q HN 0.118 nan 8.270 nan 0.000 0.430 242 S N -0.266 115.421 115.700 -0.022 0.000 2.420 242 S HA -0.176 4.292 4.470 -0.003 0.000 0.237 242 S C 0.622 175.282 174.600 0.099 0.000 1.023 242 S CA 2.043 60.265 58.200 0.037 0.000 0.991 242 S CB -0.189 63.015 63.200 0.008 0.000 0.792 242 S HN 0.675 nan 8.310 nan 0.000 0.488 243 D N -0.399 120.033 120.400 0.053 0.000 2.535 243 D HA 0.404 5.042 4.640 -0.003 0.000 0.229 243 D C -0.355 176.035 176.300 0.151 0.000 1.238 243 D CA -0.535 53.478 54.000 0.021 0.000 0.824 243 D CB -0.062 40.692 40.800 -0.077 0.000 1.045 243 D HN 0.422 nan 8.370 nan 0.000 0.500 244 L N 0.226 121.551 121.223 0.170 0.000 2.439 244 L HA 0.600 4.938 4.340 -0.003 0.000 0.270 244 L C -1.427 175.405 176.870 -0.063 0.000 0.972 244 L CA -0.595 54.288 54.840 0.071 0.000 0.836 244 L CB 1.913 43.923 42.059 -0.082 0.000 1.255 244 L HN 0.017 nan 8.230 nan 0.000 0.404 245 R N 3.001 123.448 120.500 -0.089 0.000 2.673 245 R HA 0.644 4.983 4.340 -0.003 0.000 0.281 245 R C -1.379 174.787 176.300 -0.223 0.000 0.991 245 R CA -0.461 55.463 56.100 -0.294 0.000 0.896 245 R CB 1.771 31.734 30.300 -0.561 0.000 1.201 245 R HN 0.731 nan 8.270 nan 0.000 0.457 246 Q N 2.676 122.321 119.800 -0.258 0.000 2.306 246 Q HA 0.532 4.870 4.340 -0.003 0.000 0.265 246 Q C -0.587 175.355 176.000 -0.096 0.000 1.022 246 Q CA -0.956 54.773 55.803 -0.124 0.000 0.853 246 Q CB 2.758 31.486 28.738 -0.016 0.000 1.327 246 Q HN 0.456 nan 8.270 nan 0.000 0.449 250 R N 3.918 124.512 120.500 0.157 0.000 2.207 250 R HA 0.748 5.086 4.340 -0.003 0.000 0.334 250 R C -0.967 175.477 176.300 0.241 0.000 1.013 250 R CA -0.162 56.047 56.100 0.181 0.000 0.858 250 R CB 1.121 31.439 30.300 0.031 0.000 1.094 250 R HN 0.679 nan 8.270 nan 0.000 0.457 251 S N 3.719 119.539 115.700 0.201 0.000 2.451 251 S HA 0.408 4.876 4.470 -0.003 0.000 0.301 251 S C -1.370 173.171 174.600 -0.099 0.000 1.116 251 S CA -0.457 57.782 58.200 0.065 0.000 1.093 251 S CB 0.878 64.156 63.200 0.129 0.000 1.017 251 S HN 0.411 nan 8.310 nan 0.000 0.482 252 Y N 2.439 122.629 120.300 -0.183 0.000 2.429 252 Y HA 0.389 4.937 4.550 -0.003 0.000 0.342 252 Y C 0.629 176.389 175.900 -0.234 0.000 1.004 252 Y CA -1.274 56.760 58.100 -0.111 0.000 1.075 252 Y CB 1.121 39.513 38.460 -0.113 0.000 1.214 252 Y HN 0.684 nan 8.280 nan 0.000 0.455 253 N N 0.126 118.832 118.700 0.010 0.000 2.347 253 N HA 0.008 4.746 4.740 -0.003 0.000 0.253 253 N C 0.299 175.787 175.510 -0.036 0.000 1.274 253 N CA -0.389 52.644 53.050 -0.029 0.000 0.941 253 N CB 0.421 38.905 38.487 -0.005 0.000 1.200 253 N HN 0.669 nan 8.380 nan 0.000 0.514 254 D N -1.380 118.995 120.400 -0.042 0.000 2.378 254 D HA -0.106 4.532 4.640 -0.003 0.000 0.227 254 D C 0.221 176.498 176.300 -0.039 0.000 1.012 254 D CA 0.907 54.874 54.000 -0.054 0.000 0.905 254 D CB -0.215 40.560 40.800 -0.042 0.000 0.895 254 D HN 0.634 nan 8.370 nan 0.000 0.532 255 K N -0.428 119.964 120.400 -0.014 0.000 2.387 255 K HA 0.267 4.585 4.320 -0.003 0.000 0.198 255 K C 1.126 177.734 176.600 0.013 0.000 1.022 255 K CA 0.323 56.608 56.287 -0.003 0.000 1.128 255 K CB 0.399 32.904 32.500 0.008 0.000 0.853 255 K HN 0.218 nan 8.250 nan 0.000 0.523 256 G N 2.340 111.150 108.800 0.016 0.000 2.160 256 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.251 256 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.251 256 G C -0.541 174.495 174.900 0.226 0.000 1.008 256 G CA 0.147 45.282 45.100 0.058 0.000 0.724 256 G HN 0.424 nan 8.290 nan 0.000 0.514 257 E N -0.992 119.330 120.200 0.203 0.000 2.227 257 E HA 0.372 4.720 4.350 -0.003 0.000 0.282 257 E C 0.154 176.878 176.600 0.206 0.000 1.015 257 E CA -1.080 55.443 56.400 0.206 0.000 0.823 257 E CB 0.927 30.680 29.700 0.088 0.000 1.081 257 E HN 0.293 nan 8.360 nan 0.000 0.396 258 W N 4.939 126.157 121.300 -0.138 0.000 2.322 258 W HA 0.063 4.721 4.660 -0.003 0.000 0.328 258 W C 0.471 176.817 176.519 -0.289 0.000 1.395 258 W CA -0.267 56.719 57.345 -0.599 0.000 1.267 258 W CB 0.472 29.603 29.460 -0.549 0.000 1.259 258 W HN 0.401 nan 8.180 nan 0.000 0.560 259 V N 2.055 121.717 119.914 -0.420 0.000 3.359 259 V HA 0.365 4.484 4.120 -0.003 0.000 0.245 259 V C 0.434 176.237 176.094 -0.485 0.000 1.247 259 V CA 0.809 62.890 62.300 -0.364 0.000 1.145 259 V CB -0.327 31.432 31.823 -0.106 0.000 0.906 259 V HN 0.671 nan 8.190 nan 0.000 0.464 260 S N -0.234 115.151 115.700 -0.525 0.000 2.611 260 S HA 0.766 5.234 4.470 -0.003 0.000 0.268 260 S C -1.777 172.779 174.600 -0.074 0.000 1.156 260 S CA -0.532 57.431 58.200 -0.394 0.000 0.817 260 S CB 2.239 65.251 63.200 -0.313 0.000 1.122 260 S HN 0.766 nan 8.310 nan 0.000 0.466 261 L N 0.808 121.993 121.223 -0.064 0.000 2.464 261 L HA 0.821 5.159 4.340 -0.003 0.000 0.266 261 L C -1.089 175.922 176.870 0.235 0.000 0.965 261 L CA 0.258 55.193 54.840 0.157 0.000 0.833 261 L CB 2.216 44.385 42.059 0.185 0.000 1.296 261 L HN 0.998 nan 8.230 nan 0.000 0.405 262 T N 5.070 119.793 114.554 0.283 0.000 2.841 262 T HA 0.658 5.006 4.350 -0.003 0.000 0.283 262 T C -1.436 173.350 174.700 0.144 0.000 1.000 262 T CA -0.287 61.978 62.100 0.274 0.000 0.977 262 T CB 1.535 70.506 68.868 0.172 0.000 0.979 262 T HN 0.490 nan 8.240 nan 0.000 0.446 263 L N 4.349 125.524 121.223 -0.080 0.000 2.343 263 L HA 0.673 5.011 4.340 -0.003 0.000 0.278 263 L C -1.086 175.732 176.870 -0.087 0.000 0.996 263 L CA -0.559 54.094 54.840 -0.311 0.000 0.831 263 L CB 1.330 42.733 42.059 -1.092 0.000 1.232 263 L HN 0.453 nan 8.230 nan 0.000 0.413 264 V N 3.800 123.727 119.914 0.021 0.000 2.427 264 V HA 0.595 4.713 4.120 -0.003 0.000 0.286 264 V C 0.079 176.192 176.094 0.031 0.000 1.034 264 V CA -0.352 61.986 62.300 0.064 0.000 0.893 264 V CB 1.576 33.457 31.823 0.098 0.000 0.982 264 V HN 0.829 nan 8.190 nan 0.000 0.452 265 T N 5.113 119.684 114.554 0.029 0.000 2.812 265 T HA 0.597 4.945 4.350 -0.003 0.000 0.282 265 T C -0.604 174.124 174.700 0.046 0.000 0.990 265 T CA -0.597 61.516 62.100 0.022 0.000 0.960 265 T CB 1.230 70.112 68.868 0.022 0.000 0.948 265 T HN 0.768 nan 8.240 nan 0.000 0.438 266 E N 1.770 122.008 120.200 0.064 0.000 2.367 266 E HA 0.464 4.812 4.350 -0.003 0.000 0.273 266 E C -0.798 175.949 176.600 0.245 0.000 0.903 266 E CA -1.074 55.416 56.400 0.149 0.000 0.764 266 E CB 2.297 32.109 29.700 0.188 0.000 1.252 266 E HN 0.766 nan 8.360 nan 0.000 0.446 267 E N 1.493 121.835 120.200 0.237 0.000 2.277 267 E HA 0.450 4.798 4.350 -0.003 0.000 0.266 267 E C -0.697 175.913 176.600 0.016 0.000 0.901 267 E CA -1.082 55.424 56.400 0.176 0.000 0.782 267 E CB 2.139 31.867 29.700 0.047 0.000 1.228 267 E HN 0.247 nan 8.360 nan 0.000 0.424 268 R N 1.904 122.198 120.500 -0.342 0.000 2.491 268 R HA 0.226 4.565 4.340 -0.003 0.000 0.283 268 R C -0.496 175.533 176.300 -0.452 0.000 1.072 268 R CA -0.322 55.236 56.100 -0.903 0.000 1.048 268 R CB 0.755 30.423 30.300 -1.053 0.000 0.983 268 R HN 0.498 nan 8.270 nan 0.000 0.450 269 V N 0.000 119.657 119.914 -0.428 0.000 2.409 269 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 269 V CA 0.000 62.157 62.300 -0.239 0.000 1.235 269 V CB 0.000 31.720 31.823 -0.171 0.000 1.184 269 V HN 0.000 nan 8.190 nan 0.000 0.556