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 1kj3_1_I DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEPPP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.708 174.900 -0.319 0.000 0.946 1 G CA 0.000 45.001 45.100 -0.165 0.000 0.502 2 P HA 0.366 nan 4.420 nan 0.000 0.272 2 P C -0.916 176.093 177.300 -0.485 0.000 1.223 2 P CA 0.100 63.057 63.100 -0.239 0.000 0.784 2 P CB 0.682 32.322 31.700 -0.101 0.000 0.923 3 H N -0.941 118.147 119.070 0.030 0.000 2.946 3 H HA 0.592 5.147 4.556 -0.002 0.000 0.365 3 H C -0.306 175.065 175.328 0.072 0.000 1.197 3 H CA -0.515 55.556 56.048 0.037 0.000 1.131 3 H CB 2.260 32.033 29.762 0.018 0.000 1.849 3 H HN 0.543 nan 8.280 nan 0.000 0.555 4 S N 0.989 116.827 115.700 0.229 0.000 2.550 4 S HA 0.479 4.948 4.470 -0.002 0.000 0.270 4 S C -1.724 173.004 174.600 0.213 0.000 1.145 4 S CA -0.900 57.426 58.200 0.209 0.000 0.852 4 S CB 2.196 65.509 63.200 0.188 0.000 1.119 4 S HN 0.372 nan 8.310 nan 0.000 0.465 5 L N 1.856 123.231 121.223 0.254 0.000 2.342 5 L HA 0.752 5.091 4.340 -0.002 0.000 0.276 5 L C -0.702 176.375 176.870 0.344 0.000 0.997 5 L CA -0.179 54.836 54.840 0.293 0.000 0.838 5 L CB 1.175 43.462 42.059 0.380 0.000 1.224 5 L HN 0.902 nan 8.230 nan 0.000 0.416 6 R N 3.828 124.508 120.500 0.301 0.000 2.744 6 R HA 0.573 4.911 4.340 -0.002 0.000 0.279 6 R C -1.744 174.750 176.300 0.323 0.000 0.977 6 R CA -0.631 55.700 56.100 0.385 0.000 0.906 6 R CB 2.149 32.690 30.300 0.401 0.000 1.197 6 R HN 0.481 nan 8.270 nan 0.000 0.463 7 Y N 1.665 122.270 120.300 0.508 0.000 2.328 7 Y HA 0.413 4.962 4.550 -0.002 0.000 0.336 7 Y C -0.699 175.467 175.900 0.442 0.000 0.960 7 Y CA -0.586 57.793 58.100 0.465 0.000 1.134 7 Y CB 1.164 39.810 38.460 0.310 0.000 1.166 7 Y HN 0.387 nan 8.280 nan 0.000 0.464 8 F N 3.239 123.362 119.950 0.289 0.000 2.361 8 F HA 0.518 5.044 4.527 -0.002 0.000 0.364 8 F C -0.301 175.539 175.800 0.067 0.000 1.117 8 F CA -1.214 56.892 58.000 0.177 0.000 1.071 8 F CB 0.914 40.059 39.000 0.240 0.000 1.188 8 F HN 0.082 nan 8.300 nan 0.000 0.464 9 V N 2.882 122.832 119.914 0.059 0.000 2.513 9 V HA 0.640 4.759 4.120 -0.002 0.000 0.299 9 V C -0.199 175.767 176.094 -0.214 0.000 1.035 9 V CA -0.546 61.660 62.300 -0.156 0.000 0.889 9 V CB 2.117 33.788 31.823 -0.254 0.000 0.988 9 V HN 0.733 nan 8.190 nan 0.000 0.440 10 T N 3.363 117.733 114.554 -0.306 0.000 2.881 10 T HA 0.750 5.099 4.350 -0.002 0.000 0.290 10 T C -0.507 174.081 174.700 -0.186 0.000 1.000 10 T CA -0.421 61.566 62.100 -0.188 0.000 0.978 10 T CB 1.704 70.514 68.868 -0.096 0.000 0.997 10 T HN 0.947 nan 8.240 nan 0.000 0.443 11 A N 2.424 125.230 122.820 -0.023 0.000 2.357 11 A HA 0.797 5.116 4.320 -0.002 0.000 0.295 11 A C -0.594 177.075 177.584 0.141 0.000 1.121 11 A CA -0.824 51.302 52.037 0.148 0.000 0.742 11 A CB 1.125 20.285 19.000 0.268 0.000 1.181 11 A HN 0.966 nan 8.150 nan 0.000 0.454 12 V N 2.979 122.963 119.914 0.117 0.000 2.531 12 V HA 0.783 4.902 4.120 -0.002 0.000 0.301 12 V C 0.040 176.190 176.094 0.094 0.000 1.034 12 V CA 0.030 62.386 62.300 0.092 0.000 0.865 12 V CB 1.719 33.567 31.823 0.043 0.000 0.995 12 V HN 1.292 nan 8.190 nan 0.000 0.424 13 S N 6.145 121.908 115.700 0.105 0.000 2.592 13 S HA 0.614 5.083 4.470 -0.002 0.000 0.271 13 S C 0.025 174.654 174.600 0.049 0.000 1.326 13 S CA -0.719 57.536 58.200 0.092 0.000 1.024 13 S CB 0.902 64.180 63.200 0.129 0.000 0.921 13 S HN 0.898 nan 8.310 nan 0.000 0.527 14 R N 0.739 121.265 120.500 0.042 0.000 2.638 14 R HA 0.282 4.620 4.340 -0.002 0.000 0.261 14 R C -3.095 173.218 176.300 0.022 0.000 1.515 14 R CA -1.524 54.588 56.100 0.021 0.000 1.623 14 R CB 0.672 30.983 30.300 0.018 0.000 1.347 14 R HN 0.450 nan 8.270 nan 0.000 0.705 15 P HA -0.043 nan 4.420 nan 0.000 0.261 15 P C 1.032 178.342 177.300 0.016 0.000 1.183 15 P CA 1.315 64.432 63.100 0.028 0.000 0.761 15 P CB 0.893 32.615 31.700 0.036 0.000 0.785 16 G N 2.880 111.689 108.800 0.016 0.000 2.812 16 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.219 16 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.219 16 G C 0.873 175.777 174.900 0.008 0.000 1.275 16 G CA 0.220 45.326 45.100 0.010 0.000 0.769 16 G HN 0.486 nan 8.290 nan 0.000 0.527 17 L N 1.884 123.111 121.223 0.007 0.000 2.552 17 L HA 0.470 4.809 4.340 -0.002 0.000 0.227 17 L C 1.634 178.508 176.870 0.007 0.000 1.146 17 L CA 0.912 55.755 54.840 0.004 0.000 0.858 17 L CB -0.648 41.411 42.059 0.001 0.000 0.969 17 L HN 1.313 nan 8.230 nan 0.000 0.451 18 G N -0.619 108.188 108.800 0.012 0.000 2.302 18 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.276 18 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.276 18 G C -1.239 173.675 174.900 0.023 0.000 1.316 18 G CA -0.900 44.208 45.100 0.014 0.000 0.988 18 G HN -0.100 nan 8.290 nan 0.000 0.479 19 E N 1.133 121.349 120.200 0.026 0.000 2.373 19 E HA 0.410 4.759 4.350 -0.002 0.000 0.263 19 E C -2.110 174.519 176.600 0.049 0.000 1.073 19 E CA -1.308 55.114 56.400 0.037 0.000 0.894 19 E CB 0.537 30.259 29.700 0.036 0.000 1.008 19 E HN 0.211 nan 8.360 nan 0.000 0.420 20 P HA -0.016 nan 4.420 nan 0.000 0.265 20 P C 0.019 177.381 177.300 0.102 0.000 1.187 20 P CA 0.178 63.330 63.100 0.088 0.000 0.766 20 P CB 0.459 32.228 31.700 0.115 0.000 0.820 21 R N 2.662 123.217 120.500 0.090 0.000 2.340 21 R HA 0.297 4.636 4.340 -0.002 0.000 0.300 21 R C -1.169 175.220 176.300 0.149 0.000 1.069 21 R CA -0.392 55.756 56.100 0.081 0.000 0.984 21 R CB -0.296 30.021 30.300 0.029 0.000 1.003 21 R HN 0.507 nan 8.270 nan 0.000 0.459 22 Y N 3.815 124.125 120.300 0.017 0.000 2.391 22 Y HA 0.459 5.008 4.550 -0.002 0.000 0.341 22 Y C -1.007 174.922 175.900 0.049 0.000 0.965 22 Y CA -0.709 57.410 58.100 0.031 0.000 1.067 22 Y CB 1.460 39.975 38.460 0.092 0.000 1.199 22 Y HN 0.554 nan 8.280 nan 0.000 0.450 23 M N 4.888 124.073 119.600 -0.691 0.000 2.501 23 M HA 0.438 4.917 4.480 -0.002 0.000 0.293 23 M C -1.559 174.385 176.300 -0.593 0.000 1.192 23 M CA -0.553 54.462 55.300 -0.474 0.000 0.886 23 M CB 2.843 35.296 32.600 -0.245 0.000 1.710 23 M HN 0.618 nan 8.290 nan 0.000 0.457 24 E N 1.989 122.005 120.200 -0.307 0.000 2.246 24 E HA 0.600 4.949 4.350 -0.002 0.000 0.266 24 E C -1.581 175.009 176.600 -0.016 0.000 0.880 24 E CA -0.748 55.576 56.400 -0.126 0.000 0.762 24 E CB 3.028 32.702 29.700 -0.044 0.000 1.180 24 E HN 0.312 nan 8.360 nan 0.000 0.416 25 V N 1.701 121.669 119.914 0.090 0.000 2.577 25 V HA 0.609 4.728 4.120 -0.002 0.000 0.303 25 V C 0.241 176.300 176.094 -0.059 0.000 1.042 25 V CA -0.844 61.431 62.300 -0.043 0.000 0.872 25 V CB 1.936 33.690 31.823 -0.115 0.000 0.998 25 V HN 0.763 nan 8.190 nan 0.000 0.423 26 G N 2.840 111.463 108.800 -0.295 0.000 2.400 26 G HA2 0.691 4.649 3.960 -0.002 0.000 0.333 26 G HA3 0.691 4.649 3.960 -0.002 0.000 0.333 26 G C -1.738 172.967 174.900 -0.324 0.000 1.143 26 G CA -0.381 44.425 45.100 -0.491 0.000 0.914 26 G HN 0.496 nan 8.290 nan 0.000 0.480 27 Y N 0.340 120.717 120.300 0.129 0.000 2.406 27 Y HA 0.439 4.988 4.550 -0.002 0.000 0.340 27 Y C -0.166 175.817 175.900 0.139 0.000 0.975 27 Y CA -0.878 57.341 58.100 0.198 0.000 1.056 27 Y CB 2.708 41.169 38.460 0.002 0.000 1.210 27 Y HN 0.334 nan 8.280 nan 0.000 0.448 28 V N 3.669 123.696 119.914 0.188 0.000 2.347 28 V HA 0.213 4.332 4.120 -0.002 0.000 0.280 28 V C -0.543 175.643 176.094 0.153 0.000 1.021 28 V CA -0.838 61.479 62.300 0.028 0.000 0.847 28 V CB 0.957 32.672 31.823 -0.179 0.000 0.990 28 V HN 0.891 nan 8.190 nan 0.000 0.444 29 D N 4.043 124.540 120.400 0.161 0.000 2.689 29 D HA -0.182 4.456 4.640 -0.002 0.000 0.237 29 D C 0.580 176.964 176.300 0.140 0.000 1.148 29 D CA 1.354 55.448 54.000 0.156 0.000 0.656 29 D CB -0.784 40.126 40.800 0.184 0.000 1.050 29 D HN 0.931 nan 8.370 nan 0.000 0.426 30 D N -2.706 117.773 120.400 0.131 0.000 3.077 30 D HA -0.172 4.467 4.640 -0.002 0.000 0.212 30 D C -0.117 176.330 176.300 0.246 0.000 1.125 30 D CA 1.563 55.604 54.000 0.068 0.000 0.970 30 D CB -1.492 39.294 40.800 -0.024 0.000 1.110 30 D HN 0.365 nan 8.370 nan 0.000 0.419 31 T N 0.870 115.639 114.554 0.359 0.000 2.779 31 T HA 0.279 4.628 4.350 -0.002 0.000 0.280 31 T C 0.073 174.997 174.700 0.374 0.000 0.987 31 T CA -0.555 61.777 62.100 0.388 0.000 0.966 31 T CB 2.334 71.423 68.868 0.368 0.000 0.933 31 T HN 0.079 nan 8.240 nan 0.000 0.442 32 E N 2.849 123.182 120.200 0.222 0.000 2.351 32 E HA 0.089 4.437 4.350 -0.002 0.000 0.266 32 E C 0.048 176.665 176.600 0.029 0.000 1.031 32 E CA -0.122 56.182 56.400 -0.159 0.000 0.911 32 E CB 0.266 29.803 29.700 -0.272 0.000 0.986 32 E HN 0.681 nan 8.360 nan 0.000 0.446 33 F N 4.274 124.084 119.950 -0.233 0.000 2.740 33 F HA 0.239 4.764 4.527 -0.002 0.000 0.304 33 F C -0.377 175.292 175.800 -0.218 0.000 1.098 33 F CA -0.186 57.652 58.000 -0.271 0.000 1.258 33 F CB 0.158 38.984 39.000 -0.291 0.000 1.061 33 F HN 0.135 nan 8.300 nan 0.000 0.598 34 V N -0.614 118.908 119.914 -0.652 0.000 3.147 34 V HA 0.743 4.861 4.120 -0.002 0.000 0.306 34 V C -1.040 174.987 176.094 -0.112 0.000 1.209 34 V CA -1.192 60.916 62.300 -0.320 0.000 1.023 34 V CB 1.885 33.526 31.823 -0.303 0.000 1.059 34 V HN 0.500 nan 8.190 nan 0.000 0.435 35 R N 1.692 122.221 120.500 0.048 0.000 2.594 35 R HA 0.662 5.001 4.340 -0.002 0.000 0.265 35 R C -2.638 173.514 176.300 -0.247 0.000 1.070 35 R CA -0.535 55.503 56.100 -0.104 0.000 0.909 35 R CB 2.354 32.562 30.300 -0.153 0.000 1.243 35 R HN 0.932 nan 8.270 nan 0.000 0.455 36 F N 3.176 122.764 119.950 -0.604 0.000 2.507 36 F HA 0.501 5.027 4.527 -0.002 0.000 0.325 36 F C -1.360 174.226 175.800 -0.357 0.000 1.116 36 F CA -0.498 57.129 58.000 -0.623 0.000 0.930 36 F CB 1.885 40.324 39.000 -0.935 0.000 1.146 36 F HN 0.505 nan 8.300 nan 0.000 0.447 37 D N 2.733 122.595 120.400 -0.896 0.000 2.788 37 D HA 0.169 4.807 4.640 -0.002 0.000 0.247 37 D C 0.360 176.222 176.300 -0.730 0.000 1.236 37 D CA -0.108 53.539 54.000 -0.588 0.000 0.898 37 D CB 2.187 42.776 40.800 -0.351 0.000 1.401 37 D HN 0.543 nan 8.370 nan 0.000 0.549 38 S N 2.195 117.666 115.700 -0.381 0.000 2.474 38 S HA -0.108 4.360 4.470 -0.002 0.000 0.235 38 S C 0.618 175.132 174.600 -0.143 0.000 0.997 38 S CA 0.382 58.472 58.200 -0.183 0.000 0.949 38 S CB 0.002 63.290 63.200 0.146 0.000 0.766 38 S HN 0.342 nan 8.310 nan 0.000 0.517 39 D N 2.661 122.975 120.400 -0.143 0.000 2.885 39 D HA 0.646 5.285 4.640 -0.002 0.000 0.234 39 D C 0.014 176.239 176.300 -0.124 0.000 1.129 39 D CA 0.271 54.210 54.000 -0.103 0.000 0.991 39 D CB 0.073 40.828 40.800 -0.076 0.000 1.137 39 D HN 0.565 nan 8.370 nan 0.000 0.459 40 A N 0.094 122.832 122.820 -0.136 0.000 2.566 40 A HA 0.506 4.825 4.320 -0.002 0.000 0.292 40 A C 0.673 178.206 177.584 -0.085 0.000 1.112 40 A CA -0.635 51.326 52.037 -0.127 0.000 0.707 40 A CB 1.213 20.106 19.000 -0.179 0.000 1.302 40 A HN -0.019 nan 8.150 nan 0.000 0.409 41 E N 0.526 120.687 120.200 -0.065 0.000 2.158 41 E HA 0.001 4.350 4.350 -0.002 0.000 0.191 41 E C 0.265 176.849 176.600 -0.028 0.000 0.982 41 E CA 1.136 57.513 56.400 -0.039 0.000 0.823 41 E CB 0.234 29.913 29.700 -0.035 0.000 0.766 41 E HN 0.439 nan 8.360 nan 0.000 0.468 42 N N 0.493 119.171 118.700 -0.037 0.000 2.725 42 N HA 0.154 4.892 4.740 -0.002 0.000 0.248 42 N C -2.879 172.608 175.510 -0.039 0.000 1.402 42 N CA -1.823 51.218 53.050 -0.015 0.000 0.766 42 N CB 0.678 39.162 38.487 -0.004 0.000 1.223 42 N HN -0.170 nan 8.380 nan 0.000 0.515 43 P HA 0.241 nan 4.420 nan 0.000 0.268 43 P C -0.458 176.842 177.300 0.001 0.000 1.204 43 P CA 0.073 63.048 63.100 -0.207 0.000 0.768 43 P CB 0.823 32.277 31.700 -0.411 0.000 0.842 44 R N 1.715 122.195 120.500 -0.034 0.000 2.707 44 R HA 0.316 4.654 4.340 -0.002 0.000 0.272 44 R C -0.748 175.706 176.300 0.256 0.000 1.011 44 R CA -0.873 55.347 56.100 0.199 0.000 0.893 44 R CB 1.035 31.389 30.300 0.091 0.000 1.233 44 R HN 0.450 nan 8.270 nan 0.000 0.464 45 Y N 1.242 121.764 120.300 0.371 0.000 2.497 45 Y HA 0.036 4.585 4.550 -0.002 0.000 0.334 45 Y C 0.772 176.761 175.900 0.148 0.000 1.199 45 Y CA 1.042 59.354 58.100 0.353 0.000 1.425 45 Y CB 0.793 39.503 38.460 0.417 0.000 1.291 45 Y HN 0.217 nan 8.280 nan 0.000 0.562 46 E N 5.304 125.614 120.200 0.182 0.000 2.288 46 E HA 0.319 4.668 4.350 -0.002 0.000 0.268 46 E C -2.748 173.753 176.600 -0.165 0.000 0.885 46 E CA -2.256 54.021 56.400 -0.203 0.000 0.767 46 E CB 1.778 31.359 29.700 -0.199 0.000 1.220 46 E HN 0.286 nan 8.360 nan 0.000 0.427 47 P HA 0.230 nan 4.420 nan 0.000 0.276 47 P C 0.102 177.289 177.300 -0.187 0.000 1.230 47 P CA -0.272 62.720 63.100 -0.180 0.000 0.776 47 P CB 0.844 32.406 31.700 -0.230 0.000 0.888 48 R N 1.081 121.469 120.500 -0.186 0.000 2.565 48 R HA 0.535 4.874 4.340 -0.002 0.000 0.347 48 R C 0.050 176.242 176.300 -0.181 0.000 1.010 48 R CA -0.285 55.714 56.100 -0.169 0.000 1.126 48 R CB 0.553 30.760 30.300 -0.155 0.000 1.331 48 R HN 0.518 nan 8.270 nan 0.000 0.552 49 A N 0.594 123.243 122.820 -0.285 0.000 2.488 49 A HA 0.443 4.761 4.320 -0.002 0.000 0.298 49 A C 0.649 178.017 177.584 -0.360 0.000 1.044 49 A CA -0.686 51.128 52.037 -0.372 0.000 0.693 49 A CB 1.859 20.397 19.000 -0.771 0.000 1.272 49 A HN 0.078 nan 8.150 nan 0.000 0.402 50 R N 1.843 122.251 120.500 -0.154 0.000 2.127 50 R HA -0.139 4.199 4.340 -0.002 0.000 0.238 50 R C 1.586 177.902 176.300 0.027 0.000 1.134 50 R CA 2.860 58.935 56.100 -0.043 0.000 0.975 50 R CB -0.217 30.103 30.300 0.034 0.000 0.865 50 R HN 0.938 nan 8.270 nan 0.000 0.447 51 W N -1.497 119.851 121.300 0.080 0.000 2.525 51 W HA -0.060 4.598 4.660 -0.002 0.000 0.259 51 W C 0.657 177.256 176.519 0.134 0.000 1.253 51 W CA 0.107 57.506 57.345 0.090 0.000 1.262 51 W CB -0.531 28.973 29.460 0.072 0.000 1.122 51 W HN 0.075 nan 8.180 nan 0.000 0.607 52 M N 1.376 120.866 119.600 -0.182 0.000 2.556 52 M HA 0.022 4.500 4.480 -0.002 0.000 0.245 52 M C 1.478 177.920 176.300 0.237 0.000 1.128 52 M CA 0.679 55.976 55.300 -0.005 0.000 1.069 52 M CB -0.744 31.788 32.600 -0.112 0.000 1.469 52 M HN 0.122 nan 8.290 nan 0.000 0.494 53 E N 0.028 120.320 120.200 0.154 0.000 2.268 53 E HA -0.193 4.156 4.350 -0.002 0.000 0.195 53 E C 1.810 178.543 176.600 0.221 0.000 0.995 53 E CA 0.801 57.304 56.400 0.171 0.000 0.836 53 E CB 0.026 29.764 29.700 0.064 0.000 0.763 53 E HN 0.605 nan 8.360 nan 0.000 0.491 54 Q N 0.853 120.776 119.800 0.204 0.000 2.096 54 Q HA -0.114 4.224 4.340 -0.002 0.000 0.204 54 Q C 0.367 176.478 176.000 0.184 0.000 0.982 54 Q CA 0.641 56.549 55.803 0.176 0.000 0.850 54 Q CB -0.100 28.736 28.738 0.163 0.000 0.901 54 Q HN 0.174 nan 8.270 nan 0.000 0.422 55 E N 1.246 121.546 120.200 0.167 0.000 2.568 55 E HA -0.014 4.335 4.350 -0.002 0.000 0.262 55 E C 0.249 176.986 176.600 0.229 0.000 0.961 55 E CA 0.592 57.011 56.400 0.031 0.000 0.945 55 E CB 0.186 29.569 29.700 -0.528 0.000 0.924 55 E HN 0.274 nan 8.360 nan 0.000 0.467 56 G N 3.298 112.204 108.800 0.177 0.000 2.580 56 G HA2 0.195 4.154 3.960 -0.002 0.000 0.278 56 G HA3 0.195 4.154 3.960 -0.002 0.000 0.278 56 G C -1.468 173.636 174.900 0.340 0.000 1.212 56 G CA -0.945 44.302 45.100 0.244 0.000 0.939 56 G HN 0.291 nan 8.290 nan 0.000 0.513 57 P HA -0.114 nan 4.420 nan 0.000 0.216 57 P C 1.220 178.667 177.300 0.244 0.000 1.150 57 P CA 1.309 64.594 63.100 0.309 0.000 0.843 57 P CB 0.245 32.060 31.700 0.192 0.000 0.787 58 E N -1.013 119.289 120.200 0.170 0.000 2.058 58 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 58 E C 2.155 178.791 176.600 0.061 0.000 0.997 58 E CA 1.176 57.641 56.400 0.109 0.000 0.801 58 E CB -1.310 28.451 29.700 0.101 0.000 0.746 58 E HN 0.328 nan 8.360 nan 0.000 0.450 59 Y N -0.223 120.024 120.300 -0.089 0.000 2.070 59 Y HA -0.301 4.247 4.550 -0.002 0.000 0.280 59 Y C 1.815 177.516 175.900 -0.332 0.000 1.148 59 Y CA 1.913 59.833 58.100 -0.300 0.000 1.125 59 Y CB -0.481 37.702 38.460 -0.462 0.000 0.975 59 Y HN 0.083 nan 8.280 nan 0.000 0.492 60 W N 0.473 121.888 121.300 0.192 0.000 2.338 60 W HA -0.196 4.463 4.660 -0.001 0.000 0.304 60 W C 2.491 179.010 176.519 0.000 0.000 1.212 60 W CA 1.305 58.708 57.345 0.097 0.000 1.264 60 W CB -0.607 28.952 29.460 0.166 0.000 1.142 60 W HN 0.133 nan 8.180 nan 0.000 0.512 61 E N 0.841 121.157 120.200 0.195 0.000 2.058 61 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 61 E C 2.178 178.781 176.600 0.005 0.000 0.997 61 E CA 1.566 58.029 56.400 0.107 0.000 0.801 61 E CB -0.149 29.605 29.700 0.090 0.000 0.746 61 E HN -0.049 nan 8.360 nan 0.000 0.450 62 R N 0.678 121.117 120.500 -0.102 0.000 2.092 62 R HA -0.031 4.308 4.340 -0.002 0.000 0.231 62 R C 2.097 178.255 176.300 -0.236 0.000 1.119 62 R CA 1.119 57.116 56.100 -0.172 0.000 0.970 62 R CB -0.792 29.374 30.300 -0.223 0.000 0.864 62 R HN 0.277 nan 8.270 nan 0.000 0.440 63 E N 0.399 120.377 120.200 -0.371 0.000 2.072 63 E HA -0.079 4.269 4.350 -0.002 0.000 0.191 63 E C 1.922 178.519 176.600 -0.004 0.000 0.985 63 E CA 1.412 57.568 56.400 -0.406 0.000 0.801 63 E CB -0.458 28.736 29.700 -0.843 0.000 0.750 63 E HN 0.278 nan 8.360 nan 0.000 0.452 64 T N 2.168 116.809 114.554 0.145 0.000 2.684 64 T HA -0.152 4.197 4.350 -0.002 0.000 0.267 64 T C 1.803 176.528 174.700 0.041 0.000 1.036 64 T CA 1.190 63.420 62.100 0.217 0.000 1.148 64 T CB -0.098 68.924 68.868 0.257 0.000 0.863 64 T HN 0.082 nan 8.240 nan 0.000 0.436 65 Q N 0.914 120.720 119.800 0.010 0.000 2.096 65 Q HA -0.065 4.273 4.340 -0.002 0.000 0.204 65 Q C 2.296 178.253 176.000 -0.071 0.000 0.982 65 Q CA 1.333 57.121 55.803 -0.024 0.000 0.850 65 Q CB -0.359 28.366 28.738 -0.022 0.000 0.901 65 Q HN 0.501 nan 8.270 nan 0.000 0.422 66 K N 0.220 120.561 120.400 -0.098 0.000 2.057 66 K HA -0.078 4.241 4.320 -0.002 0.000 0.207 66 K C 2.019 178.536 176.600 -0.137 0.000 1.049 66 K CA 1.076 57.292 56.287 -0.117 0.000 0.931 66 K CB -0.040 32.370 32.500 -0.151 0.000 0.714 66 K HN 0.138 nan 8.250 nan 0.000 0.440 67 A N 1.790 124.489 122.820 -0.202 0.000 1.933 67 A HA -0.188 4.130 4.320 -0.002 0.000 0.218 67 A C 1.840 179.143 177.584 -0.469 0.000 1.175 67 A CA 1.641 53.397 52.037 -0.468 0.000 0.628 67 A CB -0.325 17.931 19.000 -1.239 0.000 0.814 67 A HN 0.303 nan 8.150 nan 0.000 0.444 68 K N -0.808 119.402 120.400 -0.317 0.000 2.097 68 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 68 K C 2.133 178.662 176.600 -0.119 0.000 1.050 68 K CA 1.061 57.272 56.287 -0.127 0.000 0.938 68 K CB -0.414 32.087 32.500 0.002 0.000 0.718 68 K HN 0.452 nan 8.250 nan 0.000 0.442 69 G N 2.017 110.751 108.800 -0.110 0.000 2.402 69 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.216 69 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.216 69 G C 1.371 176.210 174.900 -0.101 0.000 1.162 69 G CA 0.528 45.574 45.100 -0.090 0.000 0.777 69 G HN 0.191 nan 8.290 nan 0.000 0.539 70 N N 0.544 119.186 118.700 -0.097 0.000 2.149 70 N HA -0.092 4.646 4.740 -0.002 0.000 0.188 70 N C 1.999 177.402 175.510 -0.178 0.000 1.019 70 N CA 1.186 54.230 53.050 -0.010 0.000 0.857 70 N CB -0.328 38.239 38.487 0.133 0.000 0.997 70 N HN 0.613 nan 8.380 nan 0.000 0.426 71 E N 0.565 120.451 120.200 -0.524 0.000 2.058 71 E HA -0.281 4.068 4.350 -0.002 0.000 0.194 71 E C 1.820 178.244 176.600 -0.293 0.000 0.997 71 E CA 1.275 57.192 56.400 -0.805 0.000 0.801 71 E CB 0.017 29.451 29.700 -0.443 0.000 0.746 71 E HN 0.172 nan 8.360 nan 0.000 0.450 72 Q N 0.559 120.263 119.800 -0.161 0.000 2.096 72 Q HA -0.160 4.179 4.340 -0.002 0.000 0.204 72 Q C 2.134 178.084 176.000 -0.084 0.000 0.982 72 Q CA 2.171 57.921 55.803 -0.089 0.000 0.850 72 Q CB -0.707 27.990 28.738 -0.068 0.000 0.901 72 Q HN 0.197 nan 8.270 nan 0.000 0.422 73 S N -1.179 114.459 115.700 -0.103 0.000 2.374 73 S HA -0.142 4.327 4.470 -0.002 0.000 0.227 73 S C 1.542 175.995 174.600 -0.244 0.000 1.037 73 S CA 1.418 59.514 58.200 -0.172 0.000 1.024 73 S CB -0.437 62.635 63.200 -0.214 0.000 0.861 73 S HN 0.527 nan 8.310 nan 0.000 0.456 74 F N 0.913 120.805 119.950 -0.097 0.000 2.367 74 F HA 0.204 4.729 4.527 -0.002 0.000 0.298 74 F C 2.518 178.303 175.800 -0.024 0.000 1.094 74 F CA 0.634 58.620 58.000 -0.022 0.000 1.409 74 F CB -0.219 38.797 39.000 0.025 0.000 1.064 74 F HN 0.063 nan 8.300 nan 0.000 0.528 75 R N 0.272 120.819 120.500 0.078 0.000 2.073 75 R HA -0.120 4.218 4.340 -0.002 0.000 0.234 75 R C 2.219 178.517 176.300 -0.004 0.000 1.134 75 R CA 1.301 57.426 56.100 0.042 0.000 0.952 75 R CB -1.010 29.296 30.300 0.010 0.000 0.850 75 R HN 0.102 nan 8.270 nan 0.000 0.433 76 V N 1.278 121.163 119.914 -0.047 0.000 2.261 76 V HA -0.278 3.841 4.120 -0.002 0.000 0.246 76 V C 1.553 177.574 176.094 -0.122 0.000 1.047 76 V CA 2.168 64.419 62.300 -0.083 0.000 1.015 76 V CB -0.555 31.210 31.823 -0.097 0.000 0.642 76 V HN 0.309 nan 8.190 nan 0.000 0.446 77 D N 0.279 120.591 120.400 -0.147 0.000 2.116 77 D HA -0.189 4.449 4.640 -0.002 0.000 0.193 77 D C 2.131 178.325 176.300 -0.177 0.000 0.998 77 D CA 1.411 55.291 54.000 -0.199 0.000 0.836 77 D CB -0.444 40.240 40.800 -0.193 0.000 0.951 77 D HN 0.353 nan 8.370 nan 0.000 0.449 78 L N 0.349 121.546 121.223 -0.044 0.000 2.012 78 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 78 L C 2.649 179.481 176.870 -0.063 0.000 1.073 78 L CA 1.346 56.189 54.840 0.004 0.000 0.748 78 L CB -0.278 41.845 42.059 0.107 0.000 0.891 78 L HN -0.012 nan 8.230 nan 0.000 0.431 79 R N -0.876 119.580 120.500 -0.073 0.000 2.075 79 R HA -0.106 4.232 4.340 -0.002 0.000 0.232 79 R C 2.274 178.471 176.300 -0.172 0.000 1.126 79 R CA 1.761 57.809 56.100 -0.086 0.000 0.963 79 R CB -0.745 29.518 30.300 -0.063 0.000 0.858 79 R HN 0.341 nan 8.270 nan 0.000 0.435 80 T N 1.936 116.330 114.554 -0.267 0.000 2.720 80 T HA -0.094 4.255 4.350 -0.002 0.000 0.268 80 T C 1.891 176.177 174.700 -0.689 0.000 1.037 80 T CA 1.082 62.896 62.100 -0.476 0.000 1.144 80 T CB -0.120 68.406 68.868 -0.569 0.000 0.864 80 T HN 0.144 nan 8.240 nan 0.000 0.444 81 L N 0.313 121.203 121.223 -0.556 0.000 2.141 81 L HA 0.022 4.361 4.340 -0.002 0.000 0.209 81 L C 2.481 179.273 176.870 -0.130 0.000 1.094 81 L CA 0.822 55.384 54.840 -0.465 0.000 0.763 81 L CB -0.652 40.961 42.059 -0.743 0.000 0.908 81 L HN 0.271 nan 8.230 nan 0.000 0.437 82 L N -0.149 120.998 121.223 -0.127 0.000 2.043 82 L HA -0.195 4.144 4.340 -0.002 0.000 0.212 82 L C 2.652 179.533 176.870 0.019 0.000 1.075 82 L CA 1.612 56.430 54.840 -0.036 0.000 0.752 82 L CB -1.103 40.934 42.059 -0.037 0.000 0.891 82 L HN 0.332 nan 8.230 nan 0.000 0.432 83 G N -1.186 107.590 108.800 -0.040 0.000 2.414 83 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.215 83 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.215 83 G C 1.309 176.266 174.900 0.095 0.000 1.188 83 G CA 0.396 45.501 45.100 0.008 0.000 0.783 83 G HN 0.199 nan 8.290 nan 0.000 0.537 84 Y N -0.073 120.157 120.300 -0.116 0.000 2.207 84 Y HA -0.074 4.475 4.550 -0.002 0.000 0.287 84 Y C 2.147 177.850 175.900 -0.330 0.000 1.156 84 Y CA 0.254 58.201 58.100 -0.256 0.000 1.182 84 Y CB -0.841 37.389 38.460 -0.383 0.000 0.979 84 Y HN 0.348 nan 8.280 nan 0.000 0.521 85 Y N -0.414 119.953 120.300 0.113 0.000 2.458 85 Y HA 0.166 4.715 4.550 -0.002 0.000 0.256 85 Y C 0.338 176.272 175.900 0.058 0.000 1.159 85 Y CA -0.506 57.647 58.100 0.089 0.000 1.261 85 Y CB -0.200 38.329 38.460 0.115 0.000 1.119 85 Y HN 0.036 nan 8.280 nan 0.000 0.524 86 N N 1.883 120.674 118.700 0.152 0.000 2.708 86 N HA -0.211 4.527 4.740 -0.002 0.000 0.255 86 N C -0.782 174.793 175.510 0.108 0.000 1.046 86 N CA 0.749 53.859 53.050 0.100 0.000 0.715 86 N CB -1.276 37.257 38.487 0.076 0.000 0.895 86 N HN 0.548 nan 8.380 nan 0.000 0.545 87 Q N -0.372 119.488 119.800 0.101 0.000 2.241 87 Q HA 0.533 4.872 4.340 -0.002 0.000 0.262 87 Q C 0.348 176.396 176.000 0.080 0.000 1.014 87 Q CA -0.669 55.188 55.803 0.090 0.000 0.885 87 Q CB 1.470 30.235 28.738 0.045 0.000 1.311 87 Q HN 0.294 nan 8.270 nan 0.000 0.461 88 S N -0.013 115.749 115.700 0.104 0.000 2.593 88 S HA 0.072 4.541 4.470 -0.002 0.000 0.269 88 S C 0.461 175.124 174.600 0.104 0.000 1.334 88 S CA -0.166 58.088 58.200 0.090 0.000 1.015 88 S CB 0.594 63.845 63.200 0.084 0.000 0.912 88 S HN 0.577 nan 8.310 nan 0.000 0.541 89 K N 2.105 122.550 120.400 0.075 0.000 2.418 89 K HA 0.106 4.425 4.320 -0.002 0.000 0.195 89 K C 1.625 178.272 176.600 0.078 0.000 1.035 89 K CA 0.672 57.003 56.287 0.074 0.000 1.003 89 K CB -0.161 32.367 32.500 0.047 0.000 0.793 89 K HN 0.734 nan 8.250 nan 0.000 0.494 90 G N 0.973 109.816 108.800 0.071 0.000 3.088 90 G HA2 0.066 4.025 3.960 -0.002 0.000 0.212 90 G HA3 0.066 4.025 3.960 -0.002 0.000 0.212 90 G C 0.302 175.229 174.900 0.045 0.000 1.173 90 G CA -0.194 44.936 45.100 0.051 0.000 0.779 90 G HN 0.234 nan 8.290 nan 0.000 0.540 91 G N -0.402 108.448 108.800 0.083 0.000 2.400 91 G HA2 0.433 4.392 3.960 -0.002 0.000 0.333 91 G HA3 0.433 4.392 3.960 -0.002 0.000 0.333 91 G C -0.537 174.315 174.900 -0.081 0.000 1.143 91 G CA -0.290 44.805 45.100 -0.007 0.000 0.914 91 G HN 0.138 nan 8.290 nan 0.000 0.480 92 S N 0.686 116.235 115.700 -0.252 0.000 2.475 92 S HA 0.462 4.930 4.470 -0.002 0.000 0.281 92 S C -0.413 173.909 174.600 -0.463 0.000 1.198 92 S CA -0.705 57.371 58.200 -0.205 0.000 1.063 92 S CB -0.015 63.106 63.200 -0.131 0.000 0.972 92 S HN 0.560 nan 8.310 nan 0.000 0.486 93 H N 2.469 121.535 119.070 -0.005 0.000 2.747 93 H HA 0.423 4.977 4.556 -0.002 0.000 0.371 93 H C -0.634 174.693 175.328 -0.002 0.000 1.161 93 H CA -0.642 55.372 56.048 -0.057 0.000 1.167 93 H CB 2.019 31.779 29.762 -0.004 0.000 1.732 93 H HN 0.480 nan 8.280 nan 0.000 0.544 94 T N 3.265 117.844 114.554 0.041 0.000 2.792 94 T HA 0.467 4.816 4.350 -0.002 0.000 0.280 94 T C 0.447 175.245 174.700 0.163 0.000 0.990 94 T CA -0.560 61.585 62.100 0.074 0.000 0.960 94 T CB 0.809 69.680 68.868 0.006 0.000 0.939 94 T HN 0.301 nan 8.240 nan 0.000 0.439 95 I N 3.100 123.811 120.570 0.234 0.000 2.433 95 I HA 0.430 4.599 4.170 -0.002 0.000 0.292 95 I C -0.136 176.080 176.117 0.166 0.000 1.001 95 I CA -0.757 60.723 61.300 0.300 0.000 1.119 95 I CB 1.907 40.158 38.000 0.420 0.000 1.289 95 I HN 0.441 nan 8.210 nan 0.000 0.438 96 Q N 4.506 124.388 119.800 0.136 0.000 2.397 96 Q HA 0.749 5.087 4.340 -0.002 0.000 0.275 96 Q C -1.477 174.493 176.000 -0.050 0.000 1.090 96 Q CA -0.782 55.033 55.803 0.019 0.000 0.809 96 Q CB 3.598 32.351 28.738 0.025 0.000 1.362 96 Q HN 0.389 nan 8.270 nan 0.000 0.431 97 V N 2.025 121.849 119.914 -0.151 0.000 2.876 97 V HA 0.588 4.707 4.120 -0.002 0.000 0.312 97 V C -0.816 175.162 176.094 -0.193 0.000 1.085 97 V CA -0.744 61.422 62.300 -0.223 0.000 0.945 97 V CB 2.141 33.766 31.823 -0.331 0.000 1.017 97 V HN 0.656 nan 8.190 nan 0.000 0.428 98 I N 2.539 123.012 120.570 -0.161 0.000 2.439 98 I HA 0.521 4.689 4.170 -0.002 0.000 0.283 98 I C -0.380 175.769 176.117 0.054 0.000 1.023 98 I CA -0.082 61.073 61.300 -0.242 0.000 1.100 98 I CB 1.789 39.511 38.000 -0.464 0.000 1.238 98 I HN 0.612 nan 8.210 nan 0.000 0.445 99 S N 4.384 120.184 115.700 0.167 0.000 2.561 99 S HA 0.957 5.426 4.470 -0.002 0.000 0.303 99 S C -0.357 174.524 174.600 0.467 0.000 1.110 99 S CA -0.141 58.251 58.200 0.320 0.000 1.034 99 S CB 1.610 64.966 63.200 0.261 0.000 1.010 99 S HN 0.991 nan 8.310 nan 0.000 0.482 100 G N 1.762 110.879 108.800 0.528 0.000 2.333 100 G HA2 0.404 4.363 3.960 -0.002 0.000 0.288 100 G HA3 0.404 4.363 3.960 -0.002 0.000 0.288 100 G C -0.924 174.277 174.900 0.502 0.000 1.286 100 G CA 0.025 45.461 45.100 0.559 0.000 0.865 100 G HN 1.680 nan 8.290 nan 0.000 0.506 101 c N -1.491 117.355 118.600 0.411 0.000 2.994 101 c HA 0.918 5.487 4.570 -0.002 0.000 0.304 101 c C -0.605 173.664 174.090 0.299 0.000 1.273 101 c CA -0.931 55.580 56.329 0.304 0.000 1.537 101 c CB 1.563 44.173 42.510 0.168 0.000 2.001 101 c HN 1.046 nan 8.230 nan 0.000 0.471 102 E N 1.067 121.411 120.200 0.242 0.000 2.216 102 E HA 0.600 4.948 4.350 -0.002 0.000 0.260 102 E C -0.813 175.857 176.600 0.117 0.000 0.880 102 E CA -0.431 56.088 56.400 0.199 0.000 0.765 102 E CB 1.947 31.785 29.700 0.230 0.000 1.174 102 E HN 0.955 nan 8.360 nan 0.000 0.417 103 V N 1.578 121.558 119.914 0.109 0.000 2.815 103 V HA 0.899 5.017 4.120 -0.002 0.000 0.314 103 V C 0.342 176.473 176.094 0.061 0.000 1.064 103 V CA -0.227 62.117 62.300 0.074 0.000 0.952 103 V CB 1.493 33.358 31.823 0.071 0.000 1.020 103 V HN 0.631 nan 8.190 nan 0.000 0.439 104 G N 2.172 110.994 108.800 0.036 0.000 2.563 104 G HA2 0.402 4.361 3.960 -0.002 0.000 0.283 104 G HA3 0.402 4.361 3.960 -0.002 0.000 0.283 104 G C 0.816 175.737 174.900 0.035 0.000 1.309 104 G CA 0.073 45.184 45.100 0.018 0.000 1.022 104 G HN 1.151 nan 8.290 nan 0.000 0.501 105 S N 0.410 116.121 115.700 0.017 0.000 2.382 105 S HA -0.149 4.320 4.470 -0.002 0.000 0.228 105 S C 1.774 176.389 174.600 0.024 0.000 1.027 105 S CA 1.623 59.842 58.200 0.031 0.000 0.991 105 S CB -0.248 62.957 63.200 0.009 0.000 0.823 105 S HN 0.781 nan 8.310 nan 0.000 0.469 106 D N 1.020 121.427 120.400 0.010 0.000 2.371 106 D HA 0.142 4.781 4.640 -0.002 0.000 0.221 106 D C 1.336 177.637 176.300 0.001 0.000 0.986 106 D CA 0.784 54.785 54.000 0.002 0.000 0.899 106 D CB -0.887 39.911 40.800 -0.003 0.000 0.902 106 D HN 0.497 nan 8.370 nan 0.000 0.530 107 G N 0.056 108.863 108.800 0.011 0.000 2.141 107 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.242 107 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.242 107 G C 0.142 175.044 174.900 0.003 0.000 0.982 107 G CA -0.131 44.972 45.100 0.005 0.000 0.662 107 G HN 0.457 nan 8.290 nan 0.000 0.527 108 R N -0.652 119.851 120.500 0.005 0.000 2.486 108 R HA 0.584 4.922 4.340 -0.002 0.000 0.286 108 R C 0.217 176.521 176.300 0.007 0.000 0.999 108 R CA -1.027 55.073 56.100 0.000 0.000 0.993 108 R CB 1.237 31.534 30.300 -0.005 0.000 1.084 108 R HN 0.162 nan 8.270 nan 0.000 0.487 109 L N 3.430 124.655 121.223 0.002 0.000 2.513 109 L HA -0.033 4.306 4.340 -0.002 0.000 0.272 109 L C 0.510 177.379 176.870 -0.002 0.000 1.187 109 L CA 0.885 55.728 54.840 0.005 0.000 0.895 109 L CB 0.334 42.389 42.059 -0.007 0.000 1.147 109 L HN 0.713 nan 8.230 nan 0.000 0.483 110 L N 4.248 125.475 121.223 0.008 0.000 2.357 110 L HA 0.280 4.618 4.340 -0.002 0.000 0.211 110 L C 0.832 177.684 176.870 -0.031 0.000 1.075 110 L CA 0.107 54.945 54.840 -0.002 0.000 0.830 110 L CB 0.060 42.129 42.059 0.017 0.000 0.996 110 L HN 0.633 nan 8.230 nan 0.000 0.467 111 R N -1.009 119.465 120.500 -0.043 0.000 2.644 111 R HA 0.408 4.747 4.340 -0.002 0.000 0.257 111 R C -1.352 174.818 176.300 -0.216 0.000 1.082 111 R CA -0.301 55.702 56.100 -0.162 0.000 0.927 111 R CB 1.771 31.950 30.300 -0.201 0.000 1.258 111 R HN 0.017 nan 8.270 nan 0.000 0.459 112 G N 2.347 110.965 108.800 -0.304 0.000 2.452 112 G HA2 0.622 4.581 3.960 -0.002 0.000 0.324 112 G HA3 0.622 4.581 3.960 -0.002 0.000 0.324 112 G C -1.704 172.994 174.900 -0.337 0.000 1.214 112 G CA -0.259 44.734 45.100 -0.179 0.000 0.947 112 G HN 0.337 nan 8.290 nan 0.000 0.478 113 Y N -0.260 120.129 120.300 0.147 0.000 2.446 113 Y HA 0.634 5.183 4.550 -0.002 0.000 0.345 113 Y C 0.250 176.271 175.900 0.202 0.000 0.984 113 Y CA -0.904 57.287 58.100 0.152 0.000 1.058 113 Y CB 3.023 41.565 38.460 0.137 0.000 1.220 113 Y HN 0.477 nan 8.280 nan 0.000 0.455 114 Q N 2.949 122.974 119.800 0.375 0.000 3.737 114 Q HA 0.224 4.563 4.340 -0.002 0.000 0.182 114 Q C -1.878 174.434 176.000 0.520 0.000 0.855 114 Q CA -0.512 55.545 55.803 0.423 0.000 0.781 114 Q CB 0.707 29.721 28.738 0.460 0.000 1.464 114 Q HN 0.714 nan 8.270 nan 0.000 0.462 115 Q N 1.256 121.305 119.800 0.414 0.000 2.340 115 Q HA 0.539 4.878 4.340 -0.002 0.000 0.268 115 Q C -1.159 175.067 176.000 0.376 0.000 1.031 115 Q CA -0.909 55.148 55.803 0.424 0.000 0.804 115 Q CB 1.845 30.764 28.738 0.302 0.000 1.286 115 Q HN 0.327 nan 8.270 nan 0.000 0.448 116 Y N 0.546 121.051 120.300 0.341 0.000 2.446 116 Y HA 0.741 5.290 4.550 -0.002 0.000 0.338 116 Y C -0.316 175.774 175.900 0.318 0.000 1.055 116 Y CA -0.536 57.763 58.100 0.331 0.000 1.101 116 Y CB 2.560 41.248 38.460 0.381 0.000 1.221 116 Y HN 0.882 nan 8.280 nan 0.000 0.460 117 A N 2.271 125.329 122.820 0.397 0.000 2.449 117 A HA 0.662 4.981 4.320 -0.002 0.000 0.302 117 A C -2.429 175.369 177.584 0.357 0.000 1.048 117 A CA -0.638 51.603 52.037 0.341 0.000 0.708 117 A CB 1.091 20.214 19.000 0.206 0.000 1.274 117 A HN 0.599 nan 8.150 nan 0.000 0.410 118 Y N 1.403 121.809 120.300 0.176 0.000 2.331 118 Y HA 0.434 4.982 4.550 -0.002 0.000 0.334 118 Y C -0.187 175.747 175.900 0.057 0.000 0.960 118 Y CA -1.019 57.129 58.100 0.080 0.000 1.130 118 Y CB 1.132 39.611 38.460 0.032 0.000 1.164 118 Y HN 0.891 nan 8.280 nan 0.000 0.458 119 D N 4.471 124.656 120.400 -0.358 0.000 2.751 119 D HA -0.191 4.448 4.640 -0.002 0.000 0.233 119 D C 1.198 177.429 176.300 -0.114 0.000 1.149 119 D CA 1.976 55.787 54.000 -0.314 0.000 0.682 119 D CB -1.134 39.357 40.800 -0.514 0.000 1.068 119 D HN 1.238 nan 8.370 nan 0.000 0.429 120 G N -2.058 106.729 108.800 -0.022 0.000 2.179 120 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.260 120 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.260 120 G C 0.465 175.397 174.900 0.054 0.000 0.977 120 G CA 0.392 45.503 45.100 0.018 0.000 0.641 120 G HN 0.615 nan 8.290 nan 0.000 0.533 121 C N 1.000 120.352 119.300 0.087 0.000 2.507 121 C HA 0.619 5.078 4.460 -0.002 0.000 0.319 121 C C 0.228 175.338 174.990 0.199 0.000 1.208 121 C CA -1.210 57.882 59.018 0.124 0.000 1.619 121 C CB 1.456 29.265 27.740 0.116 0.000 2.230 121 C HN 0.461 nan 8.230 nan 0.000 0.492 122 D N 0.460 120.970 120.400 0.182 0.000 2.548 122 D HA 0.002 4.641 4.640 -0.002 0.000 0.231 122 D C -0.022 176.458 176.300 0.299 0.000 1.142 122 D CA 0.669 54.804 54.000 0.225 0.000 0.866 122 D CB 0.478 41.379 40.800 0.168 0.000 1.190 122 D HN 0.721 nan 8.370 nan 0.000 0.469 123 Y N 2.197 122.627 120.300 0.217 0.000 2.740 123 Y HA 0.397 4.945 4.550 -0.002 0.000 0.257 123 Y C 0.151 176.137 175.900 0.144 0.000 1.064 123 Y CA 0.033 58.255 58.100 0.204 0.000 1.351 123 Y CB 0.713 39.322 38.460 0.248 0.000 1.439 123 Y HN 0.427 nan 8.280 nan 0.000 0.488 124 I N 0.535 121.252 120.570 0.245 0.000 2.918 124 I HA 0.648 4.816 4.170 -0.002 0.000 0.301 124 I C -1.982 174.381 176.117 0.411 0.000 1.312 124 I CA -0.975 60.417 61.300 0.153 0.000 1.007 124 I CB 2.084 40.035 38.000 -0.083 0.000 1.281 124 I HN 0.191 nan 8.210 nan 0.000 0.440 125 A N 5.525 128.619 122.820 0.458 0.000 2.549 125 A HA 0.666 4.984 4.320 -0.002 0.000 0.297 125 A C -1.837 176.049 177.584 0.503 0.000 1.061 125 A CA -0.544 51.796 52.037 0.506 0.000 0.690 125 A CB 1.726 20.917 19.000 0.319 0.000 1.287 125 A HN 0.661 nan 8.150 nan 0.000 0.402 126 L N 1.660 123.078 121.223 0.326 0.000 2.360 126 L HA 0.308 4.647 4.340 -0.002 0.000 0.276 126 L C 0.234 177.017 176.870 -0.146 0.000 1.121 126 L CA 0.324 55.002 54.840 -0.271 0.000 0.845 126 L CB -0.138 41.696 42.059 -0.374 0.000 1.143 126 L HN 0.779 nan 8.230 nan 0.000 0.452 127 N N 2.939 121.512 118.700 -0.211 0.000 2.381 127 N HA 0.064 4.802 4.740 -0.002 0.000 0.254 127 N C 0.657 176.086 175.510 -0.135 0.000 1.264 127 N CA -0.501 52.483 53.050 -0.111 0.000 0.942 127 N CB 0.453 38.891 38.487 -0.081 0.000 1.190 127 N HN 0.611 nan 8.380 nan 0.000 0.495 128 E N 0.918 121.060 120.200 -0.098 0.000 2.114 128 E HA -0.271 4.078 4.350 -0.002 0.000 0.199 128 E C 1.115 177.651 176.600 -0.106 0.000 1.008 128 E CA 1.587 57.924 56.400 -0.105 0.000 0.810 128 E CB -0.454 29.204 29.700 -0.071 0.000 0.739 128 E HN 0.700 nan 8.360 nan 0.000 0.456 129 D N 0.756 121.097 120.400 -0.099 0.000 2.263 129 D HA -0.190 4.449 4.640 -0.002 0.000 0.208 129 D C 1.162 177.394 176.300 -0.114 0.000 0.971 129 D CA 0.451 54.395 54.000 -0.092 0.000 0.867 129 D CB -0.403 40.348 40.800 -0.081 0.000 0.929 129 D HN 0.239 nan 8.370 nan 0.000 0.492 130 L N -1.756 119.370 121.223 -0.161 0.000 4.089 130 L HA -0.274 4.064 4.340 -0.002 0.000 0.408 130 L C 0.916 177.668 176.870 -0.197 0.000 1.184 130 L CA 0.734 55.463 54.840 -0.185 0.000 0.947 130 L CB -1.668 40.323 42.059 -0.114 0.000 2.066 130 L HN 0.210 nan 8.230 nan 0.000 0.851 131 K N -1.136 119.130 120.400 -0.223 0.000 2.550 131 K HA 0.165 4.484 4.320 -0.002 0.000 0.205 131 K C 0.786 177.252 176.600 -0.223 0.000 1.429 131 K CA 0.965 57.147 56.287 -0.175 0.000 0.997 131 K CB 1.200 33.645 32.500 -0.092 0.000 1.328 131 K HN 0.466 nan 8.250 nan 0.000 0.546 132 T N -1.897 112.490 114.554 -0.278 0.000 2.930 132 T HA 0.555 4.904 4.350 -0.002 0.000 0.290 132 T C -1.092 173.377 174.700 -0.384 0.000 1.052 132 T CA -0.836 61.133 62.100 -0.218 0.000 1.017 132 T CB 1.303 70.141 68.868 -0.051 0.000 1.137 132 T HN 0.066 nan 8.240 nan 0.000 0.511 133 W N 0.064 121.411 121.300 0.078 0.000 2.627 133 W HA 0.580 5.239 4.660 -0.002 0.000 0.339 133 W C -0.227 176.322 176.519 0.050 0.000 1.058 133 W CA -0.747 56.654 57.345 0.094 0.000 1.223 133 W CB 1.930 31.462 29.460 0.121 0.000 1.389 133 W HN 0.555 nan 8.180 nan 0.000 0.541 134 T N 2.686 117.420 114.554 0.300 0.000 2.874 134 T HA 0.550 4.899 4.350 -0.002 0.000 0.321 134 T C -0.134 174.638 174.700 0.121 0.000 1.075 134 T CA -0.438 61.760 62.100 0.163 0.000 0.966 134 T CB 0.218 69.159 68.868 0.121 0.000 1.001 134 T HN 0.484 nan 8.240 nan 0.000 0.476 135 A N 2.310 125.154 122.820 0.039 0.000 2.366 135 A HA 0.698 5.017 4.320 -0.002 0.000 0.272 135 A C 1.341 178.884 177.584 -0.070 0.000 1.135 135 A CA -0.481 51.502 52.037 -0.090 0.000 0.804 135 A CB 0.332 19.235 19.000 -0.161 0.000 1.064 135 A HN 0.920 nan 8.150 nan 0.000 0.499 136 A N 2.019 124.781 122.820 -0.096 0.000 2.178 136 A HA 0.404 4.722 4.320 -0.002 0.000 0.211 136 A C 0.534 178.101 177.584 -0.028 0.000 1.157 136 A CA 1.315 53.338 52.037 -0.023 0.000 0.780 136 A CB -0.320 18.703 19.000 0.038 0.000 0.828 136 A HN 0.991 nan 8.150 nan 0.000 0.476 137 D N -4.356 115.987 120.400 -0.095 0.000 2.865 137 D HA 0.178 4.817 4.640 -0.002 0.000 0.343 137 D C 0.536 176.756 176.300 -0.135 0.000 1.372 137 D CA -0.594 53.369 54.000 -0.061 0.000 0.862 137 D CB -0.328 40.494 40.800 0.037 0.000 1.425 137 D HN -0.193 nan 8.370 nan 0.000 0.501 138 M N 0.106 119.636 119.600 -0.117 0.000 2.117 138 M HA 0.053 4.532 4.480 -0.002 0.000 0.262 138 M C 2.129 178.259 176.300 -0.283 0.000 1.065 138 M CA 2.206 57.400 55.300 -0.177 0.000 1.114 138 M CB -1.689 30.826 32.600 -0.143 0.000 1.361 138 M HN 0.664 nan 8.290 nan 0.000 0.408 139 A N 0.515 123.146 122.820 -0.315 0.000 1.877 139 A HA 0.007 4.325 4.320 -0.002 0.000 0.216 139 A C 2.420 179.795 177.584 -0.349 0.000 1.186 139 A CA 2.198 53.990 52.037 -0.409 0.000 0.620 139 A CB -0.993 17.659 19.000 -0.579 0.000 0.822 139 A HN 0.496 nan 8.150 nan 0.000 0.443 140 A N -0.569 121.959 122.820 -0.487 0.000 2.125 140 A HA 0.055 4.374 4.320 -0.002 0.000 0.219 140 A C 2.053 179.346 177.584 -0.484 0.000 1.156 140 A CA 1.224 52.778 52.037 -0.806 0.000 0.671 140 A CB -0.544 17.809 19.000 -1.077 0.000 0.794 140 A HN 0.496 nan 8.150 nan 0.000 0.459 141 L N -0.714 120.296 121.223 -0.354 0.000 2.093 141 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 141 L C 2.353 179.058 176.870 -0.274 0.000 1.085 141 L CA 1.016 55.700 54.840 -0.261 0.000 0.755 141 L CB -0.555 41.380 42.059 -0.207 0.000 0.904 141 L HN 0.400 nan 8.230 nan 0.000 0.435 142 I N -0.383 119.963 120.570 -0.374 0.000 2.099 142 I HA -0.314 3.854 4.170 -0.002 0.000 0.239 142 I C 2.533 178.465 176.117 -0.309 0.000 1.066 142 I CA 1.808 62.871 61.300 -0.394 0.000 1.324 142 I CB -0.830 36.718 38.000 -0.753 0.000 1.037 142 I HN 0.206 nan 8.210 nan 0.000 0.401 143 T N 0.504 114.834 114.554 -0.373 0.000 2.720 143 T HA -0.258 4.091 4.350 -0.002 0.000 0.268 143 T C 1.918 176.183 174.700 -0.724 0.000 1.037 143 T CA 1.721 63.470 62.100 -0.585 0.000 1.144 143 T CB -0.253 68.217 68.868 -0.662 0.000 0.864 143 T HN 0.311 nan 8.240 nan 0.000 0.444 144 K N 0.162 120.255 120.400 -0.512 0.000 2.026 144 K HA -0.197 4.121 4.320 -0.002 0.000 0.208 144 K C 2.339 178.852 176.600 -0.145 0.000 1.048 144 K CA 1.310 57.387 56.287 -0.351 0.000 0.929 144 K CB -0.270 32.125 32.500 -0.176 0.000 0.713 144 K HN 0.481 nan 8.250 nan 0.000 0.439 145 H N 0.932 119.894 119.070 -0.180 0.000 2.319 145 H HA -0.149 4.406 4.556 -0.002 0.000 0.299 145 H C 2.045 177.335 175.328 -0.062 0.000 1.092 145 H CA 2.002 57.994 56.048 -0.093 0.000 1.302 145 H CB 0.156 29.855 29.762 -0.106 0.000 1.373 145 H HN 0.163 nan 8.280 nan 0.000 0.497 146 K N -0.100 120.262 120.400 -0.063 0.000 2.032 146 K HA -0.185 4.134 4.320 -0.002 0.000 0.209 146 K C 2.194 178.833 176.600 0.065 0.000 1.048 146 K CA 1.755 58.018 56.287 -0.041 0.000 0.927 146 K CB -0.203 32.268 32.500 -0.049 0.000 0.712 146 K HN 0.297 nan 8.250 nan 0.000 0.441 147 W N 1.564 122.717 121.300 -0.246 0.000 2.425 147 W HA -0.060 4.598 4.660 -0.002 0.000 0.277 147 W C 1.795 178.260 176.519 -0.090 0.000 1.231 147 W CA 0.616 57.798 57.345 -0.271 0.000 1.248 147 W CB -0.613 28.455 29.460 -0.654 0.000 1.117 147 W HN 0.287 nan 8.180 nan 0.000 0.568 148 E N -0.075 120.206 120.200 0.134 0.000 2.072 148 E HA -0.252 4.096 4.350 -0.002 0.000 0.191 148 E C 2.008 178.628 176.600 0.033 0.000 0.985 148 E CA 1.406 57.886 56.400 0.133 0.000 0.801 148 E CB -0.445 29.299 29.700 0.073 0.000 0.750 148 E HN 0.321 nan 8.360 nan 0.000 0.452 149 Q N 0.677 120.433 119.800 -0.073 0.000 2.096 149 Q HA -0.142 4.196 4.340 -0.002 0.000 0.204 149 Q C 1.786 177.775 176.000 -0.019 0.000 0.982 149 Q CA 1.616 57.364 55.803 -0.092 0.000 0.850 149 Q CB -0.106 28.520 28.738 -0.186 0.000 0.901 149 Q HN 0.226 nan 8.270 nan 0.000 0.422 150 A N -0.339 122.491 122.820 0.016 0.000 2.251 150 A HA 0.312 4.631 4.320 -0.002 0.000 0.209 150 A C 1.287 178.883 177.584 0.019 0.000 1.187 150 A CA 0.632 52.678 52.037 0.014 0.000 0.823 150 A CB -0.492 18.516 19.000 0.013 0.000 0.846 150 A HN 0.654 nan 8.150 nan 0.000 0.486 151 G N 0.142 108.974 108.800 0.054 0.000 2.249 151 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.273 151 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.273 151 G C 0.614 175.563 174.900 0.083 0.000 1.036 151 G CA 0.958 46.101 45.100 0.072 0.000 0.824 151 G HN 0.591 nan 8.290 nan 0.000 0.504 152 E N 0.361 120.622 120.200 0.101 0.000 2.085 152 E HA 0.040 4.389 4.350 -0.002 0.000 0.194 152 E C 2.739 179.483 176.600 0.240 0.000 0.994 152 E CA 2.383 58.808 56.400 0.041 0.000 0.801 152 E CB -0.638 28.858 29.700 -0.340 0.000 0.743 152 E HN 1.052 nan 8.360 nan 0.000 0.453 153 A N 0.403 123.467 122.820 0.406 0.000 1.948 153 A HA -0.254 4.065 4.320 -0.002 0.000 0.220 153 A C 1.996 179.606 177.584 0.043 0.000 1.177 153 A CA 2.035 54.146 52.037 0.123 0.000 0.636 153 A CB -0.661 18.294 19.000 -0.075 0.000 0.815 153 A HN 0.332 nan 8.150 nan 0.000 0.449 154 E N -0.748 119.488 120.200 0.059 0.000 2.152 154 E HA -0.090 4.258 4.350 -0.002 0.000 0.192 154 E C 2.121 178.746 176.600 0.042 0.000 0.983 154 E CA 1.062 57.483 56.400 0.035 0.000 0.818 154 E CB -0.225 29.494 29.700 0.032 0.000 0.758 154 E HN 0.648 nan 8.360 nan 0.000 0.467 155 R N 0.434 120.960 120.500 0.043 0.000 2.081 155 R HA -0.077 4.262 4.340 -0.002 0.000 0.235 155 R C 2.079 178.428 176.300 0.080 0.000 1.131 155 R CA 1.014 57.136 56.100 0.037 0.000 0.960 155 R CB -0.232 30.061 30.300 -0.011 0.000 0.856 155 R HN 0.194 nan 8.270 nan 0.000 0.436 156 L N 0.159 121.437 121.223 0.090 0.000 2.056 156 L HA -0.128 4.210 4.340 -0.002 0.000 0.207 156 L C 2.820 179.785 176.870 0.158 0.000 1.078 156 L CA 1.381 56.312 54.840 0.152 0.000 0.749 156 L CB -0.344 41.800 42.059 0.142 0.000 0.901 156 L HN 0.213 nan 8.230 nan 0.000 0.433 157 R N 0.039 120.583 120.500 0.073 0.000 2.083 157 R HA -0.227 4.112 4.340 -0.002 0.000 0.237 157 R C 2.255 178.589 176.300 0.057 0.000 1.137 157 R CA 1.676 57.801 56.100 0.041 0.000 0.951 157 R CB -0.310 29.992 30.300 0.004 0.000 0.851 157 R HN 0.366 nan 8.270 nan 0.000 0.434 158 A N -0.153 122.711 122.820 0.072 0.000 1.902 158 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 158 A C 2.046 179.689 177.584 0.099 0.000 1.181 158 A CA 1.425 53.503 52.037 0.070 0.000 0.623 158 A CB -0.910 18.130 19.000 0.067 0.000 0.818 158 A HN 0.659 nan 8.150 nan 0.000 0.443 159 Y N 0.684 121.008 120.300 0.039 0.000 2.145 159 Y HA -0.162 4.387 4.550 -0.002 0.000 0.286 159 Y C 1.901 177.851 175.900 0.084 0.000 1.145 159 Y CA 1.841 59.975 58.100 0.058 0.000 1.148 159 Y CB -0.425 38.067 38.460 0.053 0.000 0.981 159 Y HN 0.209 nan 8.280 nan 0.000 0.507 160 L N 0.167 121.355 121.223 -0.057 0.000 1.989 160 L HA -0.229 4.110 4.340 -0.002 0.000 0.211 160 L C 2.380 179.178 176.870 -0.119 0.000 1.071 160 L CA 2.114 56.882 54.840 -0.120 0.000 0.749 160 L CB -0.657 41.441 42.059 0.065 0.000 0.890 160 L HN 0.241 nan 8.230 nan 0.000 0.431 161 E N -0.339 119.829 120.200 -0.053 0.000 2.274 161 E HA -0.072 4.276 4.350 -0.002 0.000 0.194 161 E C 1.856 178.430 176.600 -0.044 0.000 0.996 161 E CA 0.687 57.065 56.400 -0.037 0.000 0.840 161 E CB -0.022 29.669 29.700 -0.016 0.000 0.772 161 E HN 0.566 nan 8.360 nan 0.000 0.491 162 G N 0.435 109.203 108.800 -0.054 0.000 2.548 162 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.221 162 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.221 162 G C 1.450 176.334 174.900 -0.027 0.000 1.796 162 G CA 0.505 45.590 45.100 -0.025 0.000 0.889 162 G HN 0.061 nan 8.290 nan 0.000 0.599 163 T N 0.374 114.917 114.554 -0.018 0.000 2.684 163 T HA -0.231 4.117 4.350 -0.002 0.000 0.267 163 T C 2.310 177.028 174.700 0.031 0.000 1.036 163 T CA 1.509 63.664 62.100 0.092 0.000 1.148 163 T CB -0.710 68.237 68.868 0.131 0.000 0.863 163 T HN 0.346 nan 8.240 nan 0.000 0.436 164 c N 1.051 119.433 118.600 -0.363 0.000 2.388 164 c HA -0.104 4.464 4.570 -0.002 0.000 0.277 164 c C 2.795 176.895 174.090 0.017 0.000 1.210 164 c CA 0.904 57.115 56.329 -0.197 0.000 1.743 164 c CB -1.267 41.013 42.510 -0.383 0.000 2.047 164 c HN 0.396 nan 8.230 nan 0.000 0.458 165 V N 0.759 120.653 119.914 -0.034 0.000 2.252 165 V HA -0.270 3.849 4.120 -0.002 0.000 0.249 165 V C 2.384 178.461 176.094 -0.029 0.000 1.056 165 V CA 2.646 64.941 62.300 -0.008 0.000 1.022 165 V CB -0.904 30.904 31.823 -0.024 0.000 0.641 165 V HN 0.623 nan 8.190 nan 0.000 0.445 166 E N -1.337 118.836 120.200 -0.046 0.000 2.085 166 E HA -0.276 4.073 4.350 -0.002 0.000 0.194 166 E C 1.988 178.415 176.600 -0.287 0.000 0.994 166 E CA 1.961 58.271 56.400 -0.151 0.000 0.801 166 E CB -0.243 29.378 29.700 -0.131 0.000 0.743 166 E HN 0.741 nan 8.360 nan 0.000 0.453 167 W N 0.396 121.589 121.300 -0.179 0.000 2.467 167 W HA -0.033 4.625 4.660 -0.003 0.000 0.275 167 W C 2.039 178.228 176.519 -0.550 0.000 1.239 167 W CA 0.087 57.190 57.345 -0.404 0.000 1.266 167 W CB -0.278 29.012 29.460 -0.283 0.000 1.112 167 W HN 0.132 nan 8.180 nan 0.000 0.576 168 L N 1.182 122.388 121.223 -0.028 0.000 2.056 168 L HA -0.113 4.226 4.340 -0.002 0.000 0.207 168 L C 2.292 179.096 176.870 -0.110 0.000 1.078 168 L CA 1.867 56.724 54.840 0.029 0.000 0.749 168 L CB -0.783 41.334 42.059 0.096 0.000 0.901 168 L HN -0.080 nan 8.230 nan 0.000 0.433 169 R N -0.656 119.746 120.500 -0.164 0.000 2.083 169 R HA -0.198 4.141 4.340 -0.002 0.000 0.237 169 R C 2.437 178.594 176.300 -0.238 0.000 1.137 169 R CA 1.732 57.717 56.100 -0.192 0.000 0.951 169 R CB -0.589 29.602 30.300 -0.181 0.000 0.851 169 R HN 0.388 nan 8.270 nan 0.000 0.434 170 R N 0.367 120.659 120.500 -0.346 0.000 2.080 170 R HA -0.192 4.146 4.340 -0.002 0.000 0.236 170 R C 2.057 178.262 176.300 -0.158 0.000 1.137 170 R CA 1.792 57.683 56.100 -0.348 0.000 0.943 170 R CB -0.320 29.611 30.300 -0.616 0.000 0.846 170 R HN 0.193 nan 8.270 nan 0.000 0.431 171 Y N 0.921 121.213 120.300 -0.013 0.000 2.165 171 Y HA -0.200 4.348 4.550 -0.002 0.000 0.286 171 Y C 2.193 177.899 175.900 -0.323 0.000 1.155 171 Y CA 1.004 59.092 58.100 -0.019 0.000 1.164 171 Y CB -0.726 37.730 38.460 -0.007 0.000 0.978 171 Y HN 0.081 nan 8.280 nan 0.000 0.513 172 L N -0.265 120.848 121.223 -0.183 0.000 2.046 172 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 172 L C 2.532 179.219 176.870 -0.305 0.000 1.077 172 L CA 1.418 56.059 54.840 -0.331 0.000 0.747 172 L CB -0.574 41.267 42.059 -0.364 0.000 0.896 172 L HN 0.139 nan 8.230 nan 0.000 0.432 173 K N 0.466 120.736 120.400 -0.216 0.000 2.015 173 K HA -0.233 4.085 4.320 -0.002 0.000 0.216 173 K C 1.812 178.316 176.600 -0.160 0.000 1.052 173 K CA 2.337 58.524 56.287 -0.168 0.000 0.937 173 K CB -0.366 32.053 32.500 -0.136 0.000 0.719 173 K HN 0.465 nan 8.250 nan 0.000 0.446 174 N N -0.991 117.638 118.700 -0.117 0.000 2.244 174 N HA -0.096 4.643 4.740 -0.002 0.000 0.183 174 N C 1.708 177.083 175.510 -0.224 0.000 1.016 174 N CA 0.740 53.770 53.050 -0.034 0.000 0.866 174 N CB 0.042 38.661 38.487 0.220 0.000 0.980 174 N HN 0.237 nan 8.380 nan 0.000 0.430 175 G N 1.117 109.428 108.800 -0.814 0.000 2.796 175 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.210 175 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.210 175 G C 1.212 175.660 174.900 -0.752 0.000 1.146 175 G CA -0.007 44.192 45.100 -1.501 0.000 0.779 175 G HN 0.288 nan 8.290 nan 0.000 0.535 176 N N 2.738 121.145 118.700 -0.488 0.000 2.204 176 N HA -0.349 4.390 4.740 -0.002 0.000 0.192 176 N C 2.017 177.421 175.510 -0.178 0.000 0.938 176 N CA 2.645 55.524 53.050 -0.285 0.000 0.904 176 N CB -1.112 37.252 38.487 -0.206 0.000 1.069 176 N HN 0.295 nan 8.380 nan 0.000 0.711 177 A N -1.175 121.565 122.820 -0.133 0.000 2.167 177 A HA 0.091 4.410 4.320 -0.002 0.000 0.214 177 A C 2.088 179.648 177.584 -0.041 0.000 1.151 177 A CA 1.435 53.434 52.037 -0.062 0.000 0.735 177 A CB -0.452 18.527 19.000 -0.036 0.000 0.802 177 A HN 0.580 nan 8.150 nan 0.000 0.467 178 T N -0.599 113.908 114.554 -0.077 0.000 3.037 178 T HA 0.207 4.555 4.350 -0.002 0.000 0.252 178 T C 1.555 176.257 174.700 0.004 0.000 1.073 178 T CA 0.337 62.434 62.100 -0.005 0.000 1.091 178 T CB -0.048 68.867 68.868 0.079 0.000 0.935 178 T HN 0.320 nan 8.240 nan 0.000 0.488 179 L N 0.350 121.526 121.223 -0.080 0.000 2.307 179 L HA 0.296 4.634 4.340 -0.002 0.000 0.211 179 L C 1.811 178.725 176.870 0.073 0.000 1.099 179 L CA 0.620 55.453 54.840 -0.011 0.000 0.816 179 L CB -0.048 41.913 42.059 -0.162 0.000 0.952 179 L HN 0.222 nan 8.230 nan 0.000 0.455 180 L N 0.050 121.298 121.223 0.042 0.000 2.591 180 L HA 0.022 4.360 4.340 -0.002 0.000 0.228 180 L C 1.367 178.309 176.870 0.120 0.000 1.133 180 L CA -0.111 54.776 54.840 0.078 0.000 0.880 180 L CB -0.274 41.810 42.059 0.042 0.000 1.033 180 L HN 0.259 nan 8.230 nan 0.000 0.450 181 R N 0.774 121.356 120.500 0.137 0.000 2.587 181 R HA -0.081 4.257 4.340 -0.002 0.000 0.268 181 R C -0.624 175.842 176.300 0.276 0.000 0.978 181 R CA 0.920 57.118 56.100 0.163 0.000 1.097 181 R CB 0.365 30.727 30.300 0.104 0.000 0.917 181 R HN -0.126 nan 8.270 nan 0.000 0.414 182 T N 3.522 118.221 114.554 0.242 0.000 3.011 182 T HA 0.206 4.555 4.350 -0.002 0.000 0.303 182 T C -1.733 173.139 174.700 0.287 0.000 0.997 182 T CA -0.741 61.533 62.100 0.291 0.000 1.007 182 T CB 1.052 70.037 68.868 0.196 0.000 1.017 182 T HN 0.572 nan 8.240 nan 0.000 0.443 183 D N 2.790 123.420 120.400 0.384 0.000 2.440 183 D HA 0.314 4.953 4.640 -0.002 0.000 0.239 183 D C 0.169 176.656 176.300 0.311 0.000 1.084 183 D CA -0.185 53.998 54.000 0.305 0.000 0.843 183 D CB 1.707 42.678 40.800 0.286 0.000 1.097 183 D HN 0.591 nan 8.370 nan 0.000 0.531 184 S N 2.719 118.551 115.700 0.220 0.000 2.565 184 S HA 0.453 4.922 4.470 -0.002 0.000 0.276 184 S C -2.464 172.203 174.600 0.111 0.000 1.326 184 S CA -1.063 57.231 58.200 0.158 0.000 1.045 184 S CB 1.224 64.506 63.200 0.136 0.000 0.918 184 S HN 0.145 nan 8.310 nan 0.000 0.505 185 P HA 0.363 nan 4.420 nan 0.000 0.280 185 P C -1.240 176.109 177.300 0.082 0.000 1.244 185 P CA -0.591 62.546 63.100 0.062 0.000 0.784 185 P CB 0.372 31.951 31.700 -0.201 0.000 0.913 186 K N 1.994 122.481 120.400 0.145 0.000 2.234 186 K HA 0.638 4.956 4.320 -0.002 0.000 0.277 186 K C 0.098 176.809 176.600 0.185 0.000 1.038 186 K CA -0.344 56.021 56.287 0.131 0.000 0.888 186 K CB 1.103 33.674 32.500 0.118 0.000 1.091 186 K HN 0.455 nan 8.250 nan 0.000 0.467 187 A N 2.987 125.898 122.820 0.153 0.000 2.299 187 A HA 0.759 5.077 4.320 -0.002 0.000 0.332 187 A C -0.932 176.822 177.584 0.283 0.000 1.131 187 A CA -0.483 51.667 52.037 0.188 0.000 0.844 187 A CB 0.670 19.706 19.000 0.060 0.000 1.251 187 A HN 0.923 nan 8.150 nan 0.000 0.486 188 H N -1.702 117.479 119.070 0.185 0.000 3.024 188 H HA 0.526 5.081 4.556 -0.002 0.000 0.324 188 H C -2.419 173.110 175.328 0.335 0.000 1.347 188 H CA -0.670 55.496 56.048 0.198 0.000 1.182 188 H CB 0.382 30.226 29.762 0.138 0.000 1.889 188 H HN 0.517 nan 8.280 nan 0.000 0.528 189 V N 2.351 122.462 119.914 0.328 0.000 2.513 189 V HA 0.463 4.581 4.120 -0.002 0.000 0.299 189 V C 0.515 176.931 176.094 0.535 0.000 1.035 189 V CA -0.171 62.376 62.300 0.411 0.000 0.889 189 V CB 1.505 33.636 31.823 0.514 0.000 0.988 189 V HN 0.995 nan 8.190 nan 0.000 0.440 190 T N 0.250 115.045 114.554 0.401 0.000 2.940 190 T HA 0.536 4.885 4.350 -0.002 0.000 0.288 190 T C -0.719 173.808 174.700 -0.288 0.000 1.033 190 T CA -0.636 61.591 62.100 0.213 0.000 1.033 190 T CB 1.854 70.906 68.868 0.306 0.000 1.079 190 T HN 0.721 nan 8.240 nan 0.000 0.496 191 H N 1.421 119.947 119.070 -0.905 0.000 2.589 191 H HA 0.336 4.890 4.556 -0.002 0.000 0.335 191 H C -1.039 173.636 175.328 -1.089 0.000 1.019 191 H CA -0.494 54.849 56.048 -1.174 0.000 1.213 191 H CB 0.854 29.462 29.762 -1.924 0.000 1.472 191 H HN 0.736 nan 8.280 nan 0.000 0.508 192 H N 2.779 121.558 119.070 -0.487 0.000 2.572 192 H HA 0.364 4.919 4.556 -0.002 0.000 0.359 192 H C -0.537 174.578 175.328 -0.354 0.000 1.134 192 H CA -0.749 55.121 56.048 -0.296 0.000 1.187 192 H CB 2.148 31.771 29.762 -0.232 0.000 1.597 192 H HN 0.613 nan 8.280 nan 0.000 0.524 193 S N 2.404 118.057 115.700 -0.077 0.000 2.543 193 S HA 0.542 5.011 4.470 -0.002 0.000 0.271 193 S C -0.795 173.789 174.600 -0.027 0.000 1.148 193 S CA -1.071 57.081 58.200 -0.080 0.000 0.914 193 S CB 2.800 65.973 63.200 -0.046 0.000 1.096 193 S HN 0.419 nan 8.310 nan 0.000 0.471 194 R N 2.164 122.640 120.500 -0.041 0.000 2.393 194 R HA 0.602 4.941 4.340 -0.002 0.000 0.315 194 R C -2.947 173.337 176.300 -0.026 0.000 0.952 194 R CA -2.387 53.697 56.100 -0.026 0.000 0.842 194 R CB 0.572 30.852 30.300 -0.033 0.000 1.163 194 R HN 0.488 nan 8.270 nan 0.000 0.450 195 P HA -0.114 nan 4.420 nan 0.000 0.198 195 P C -1.032 176.257 177.300 -0.018 0.000 0.910 195 P CA 0.865 63.958 63.100 -0.011 0.000 1.202 195 P CB 0.037 31.734 31.700 -0.005 0.000 1.231 196 E N 1.103 121.288 120.200 -0.024 0.000 2.435 196 E HA 0.166 4.515 4.350 -0.002 0.000 0.272 196 E C -0.219 176.363 176.600 -0.030 0.000 1.031 196 E CA -0.739 55.644 56.400 -0.029 0.000 0.872 196 E CB 0.528 30.203 29.700 -0.041 0.000 1.588 196 E HN 0.152 nan 8.360 nan 0.000 0.460 197 D N 0.061 120.442 120.400 -0.032 0.000 2.336 197 D HA 0.095 4.734 4.640 -0.002 0.000 0.228 197 D C -0.248 176.022 176.300 -0.050 0.000 1.120 197 D CA 0.037 54.018 54.000 -0.031 0.000 0.839 197 D CB 0.247 41.033 40.800 -0.022 0.000 0.932 197 D HN -0.051 nan 8.370 nan 0.000 0.509 198 K N 0.390 120.747 120.400 -0.072 0.000 2.328 198 K HA 0.584 4.903 4.320 -0.002 0.000 0.246 198 K C -0.326 176.182 176.600 -0.154 0.000 0.955 198 K CA -1.013 55.208 56.287 -0.110 0.000 0.817 198 K CB 2.896 35.330 32.500 -0.111 0.000 1.208 198 K HN 0.052 nan 8.250 nan 0.000 0.432 199 V N -2.002 117.772 119.914 -0.232 0.000 3.040 199 V HA 0.705 4.823 4.120 -0.002 0.000 0.312 199 V C -0.484 175.358 176.094 -0.420 0.000 1.115 199 V CA -0.653 61.430 62.300 -0.363 0.000 0.998 199 V CB 2.053 33.556 31.823 -0.533 0.000 1.042 199 V HN 0.646 nan 8.190 nan 0.000 0.433 200 T N 4.080 118.356 114.554 -0.463 0.000 2.779 200 T HA 0.692 5.041 4.350 -0.002 0.000 0.280 200 T C -0.486 173.926 174.700 -0.481 0.000 0.987 200 T CA -0.244 61.615 62.100 -0.401 0.000 0.966 200 T CB 0.977 69.702 68.868 -0.239 0.000 0.933 200 T HN 0.659 nan 8.240 nan 0.000 0.442 201 L N 3.436 124.349 121.223 -0.517 0.000 2.296 201 L HA 0.621 4.960 4.340 -0.002 0.000 0.286 201 L C 0.274 177.037 176.870 -0.180 0.000 1.023 201 L CA -0.835 53.758 54.840 -0.413 0.000 0.812 201 L CB 1.541 43.256 42.059 -0.573 0.000 1.223 201 L HN 0.395 nan 8.230 nan 0.000 0.421 202 R N 2.647 123.180 120.500 0.055 0.000 2.360 202 R HA 0.408 4.747 4.340 -0.002 0.000 0.318 202 R C -1.194 175.215 176.300 0.182 0.000 0.950 202 R CA -0.400 55.727 56.100 0.044 0.000 0.837 202 R CB 1.484 31.632 30.300 -0.253 0.000 1.165 202 R HN 0.716 nan 8.270 nan 0.000 0.458 203 c N 6.751 125.520 118.600 0.281 0.000 2.265 203 c HA 0.513 5.082 4.570 -0.002 0.000 0.332 203 c C -0.895 173.191 174.090 -0.007 0.000 1.248 203 c CA -0.628 55.773 56.329 0.120 0.000 1.727 203 c CB -0.731 41.697 42.510 -0.137 0.000 2.348 203 c HN 0.878 nan 8.230 nan 0.000 0.519 204 W N 4.340 125.609 121.300 -0.052 0.000 2.520 204 W HA 0.608 5.267 4.660 -0.002 0.000 0.323 204 W C -0.025 176.531 176.519 0.061 0.000 1.062 204 W CA -0.473 56.879 57.345 0.012 0.000 1.215 204 W CB 1.400 30.716 29.460 -0.241 0.000 1.340 204 W HN 0.879 nan 8.180 nan 0.000 0.516 205 A N 4.680 127.740 122.820 0.400 0.000 2.311 205 A HA 0.827 5.145 4.320 -0.002 0.000 0.306 205 A C -1.236 176.682 177.584 0.557 0.000 1.189 205 A CA -0.545 51.674 52.037 0.304 0.000 0.791 205 A CB 0.426 19.425 19.000 -0.001 0.000 1.172 205 A HN 0.696 nan 8.150 nan 0.000 0.481 206 L N 1.205 122.716 121.223 0.480 0.000 2.301 206 L HA 0.731 5.070 4.340 -0.002 0.000 0.264 206 L C 1.269 178.341 176.870 0.338 0.000 1.016 206 L CA -0.528 54.557 54.840 0.408 0.000 0.821 206 L CB 1.745 43.979 42.059 0.291 0.000 1.346 206 L HN 1.114 nan 8.230 nan 0.000 0.429 207 G N 1.583 110.486 108.800 0.171 0.000 2.390 207 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.299 207 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.299 207 G C -0.381 174.621 174.900 0.170 0.000 1.002 207 G CA 0.737 45.897 45.100 0.100 0.000 0.979 207 G HN 0.521 nan 8.290 nan 0.000 0.513 208 F N -1.802 118.228 119.950 0.133 0.000 2.483 208 F HA 0.874 5.400 4.527 -0.002 0.000 0.329 208 F C -0.334 175.675 175.800 0.348 0.000 1.064 208 F CA -2.692 55.373 58.000 0.109 0.000 0.986 208 F CB 1.461 40.350 39.000 -0.184 0.000 1.218 208 F HN 0.148 nan 8.300 nan 0.000 0.484 209 Y N 2.639 123.190 120.300 0.418 0.000 2.436 209 Y HA 0.462 5.011 4.550 -0.002 0.000 0.327 209 Y C -2.917 173.248 175.900 0.441 0.000 1.138 209 Y CA -2.323 56.025 58.100 0.414 0.000 1.042 209 Y CB 2.225 40.846 38.460 0.269 0.000 1.302 209 Y HN 0.508 nan 8.280 nan 0.000 0.439 210 P HA 0.185 nan 4.420 nan 0.000 0.275 210 P C 0.066 177.342 177.300 -0.039 0.000 1.270 210 P CA 0.564 63.235 63.100 -0.716 0.000 0.791 210 P CB 0.743 32.068 31.700 -0.625 0.000 1.089 211 A N -0.484 122.086 122.820 -0.418 0.000 1.972 211 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 211 A C 0.316 177.924 177.584 0.040 0.000 1.169 211 A CA 1.231 52.954 52.037 -0.524 0.000 0.635 211 A CB -1.784 16.449 19.000 -1.277 0.000 0.810 211 A HN 0.604 nan 8.150 nan 0.000 0.446 212 D N -0.702 119.682 120.400 -0.027 0.000 2.520 212 D HA 0.411 5.049 4.640 -0.002 0.000 0.243 212 D C -0.333 176.039 176.300 0.121 0.000 1.160 212 D CA 0.845 54.843 54.000 -0.003 0.000 0.877 212 D CB 0.583 41.329 40.800 -0.090 0.000 1.150 212 D HN 0.402 nan 8.370 nan 0.000 0.494 213 I N 0.754 121.363 120.570 0.066 0.000 2.947 213 I HA 0.288 4.457 4.170 -0.002 0.000 0.301 213 I C -1.398 174.722 176.117 0.004 0.000 1.453 213 I CA -0.371 60.944 61.300 0.025 0.000 0.984 213 I CB 2.252 40.094 38.000 -0.264 0.000 1.333 213 I HN 0.219 nan 8.210 nan 0.000 0.475 214 T N 6.065 120.639 114.554 0.034 0.000 2.879 214 T HA 0.609 4.958 4.350 -0.002 0.000 0.290 214 T C -1.053 173.677 174.700 0.050 0.000 0.993 214 T CA -0.414 61.744 62.100 0.098 0.000 0.975 214 T CB 1.300 70.308 68.868 0.234 0.000 0.981 214 T HN 0.278 nan 8.240 nan 0.000 0.439 215 L N 3.750 124.980 121.223 0.012 0.000 2.356 215 L HA 0.716 5.055 4.340 -0.002 0.000 0.277 215 L C 0.327 177.190 176.870 -0.011 0.000 0.996 215 L CA -0.840 53.958 54.840 -0.069 0.000 0.822 215 L CB 2.042 44.049 42.059 -0.087 0.000 1.256 215 L HN 0.751 nan 8.230 nan 0.000 0.413 216 T N -2.294 112.220 114.554 -0.066 0.000 2.916 216 T HA 0.600 4.949 4.350 -0.002 0.000 0.292 216 T C -1.303 173.338 174.700 -0.098 0.000 1.055 216 T CA -0.738 61.390 62.100 0.046 0.000 1.009 216 T CB 1.734 70.728 68.868 0.209 0.000 1.118 216 T HN 0.393 nan 8.240 nan 0.000 0.497 217 W N 0.776 122.142 121.300 0.111 0.000 2.587 217 W HA 0.575 5.234 4.660 -0.002 0.000 0.324 217 W C -0.080 176.542 176.519 0.171 0.000 1.040 217 W CA -0.532 56.883 57.345 0.116 0.000 1.222 217 W CB 2.055 31.578 29.460 0.104 0.000 1.381 217 W HN 0.620 nan 8.180 nan 0.000 0.483 218 Q N 2.807 122.881 119.800 0.456 0.000 2.353 218 Q HA 0.435 4.774 4.340 -0.002 0.000 0.268 218 Q C -1.331 174.851 176.000 0.302 0.000 1.045 218 Q CA -1.336 54.671 55.803 0.340 0.000 0.811 218 Q CB 2.712 31.634 28.738 0.307 0.000 1.305 218 Q HN 0.347 nan 8.270 nan 0.000 0.447 219 L N 4.361 125.687 121.223 0.171 0.000 2.321 219 L HA 0.314 4.653 4.340 -0.002 0.000 0.272 219 L C -0.860 176.006 176.870 -0.006 0.000 1.050 219 L CA 0.044 54.846 54.840 -0.063 0.000 0.893 219 L CB 0.047 42.019 42.059 -0.145 0.000 1.272 219 L HN 0.613 nan 8.230 nan 0.000 0.435 220 N N 4.679 123.386 118.700 0.012 0.000 2.601 220 N HA -0.245 4.494 4.740 -0.002 0.000 0.298 220 N C 1.126 176.672 175.510 0.061 0.000 1.227 220 N CA 1.163 54.239 53.050 0.044 0.000 0.732 220 N CB -0.411 38.094 38.487 0.029 0.000 0.964 220 N HN 1.151 nan 8.380 nan 0.000 0.549 221 G N 0.839 109.694 108.800 0.091 0.000 2.396 221 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.242 221 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.242 221 G C -0.059 174.893 174.900 0.085 0.000 1.069 221 G CA 0.842 45.990 45.100 0.080 0.000 0.633 221 G HN 0.706 nan 8.290 nan 0.000 0.517 222 E N 1.573 121.826 120.200 0.089 0.000 2.174 222 E HA 0.429 4.777 4.350 -0.002 0.000 0.282 222 E C -0.211 176.469 176.600 0.133 0.000 0.992 222 E CA -0.497 55.959 56.400 0.092 0.000 0.803 222 E CB 0.471 30.214 29.700 0.072 0.000 1.090 222 E HN 0.502 nan 8.360 nan 0.000 0.396 223 E N 4.348 124.628 120.200 0.133 0.000 2.290 223 E HA 0.094 4.443 4.350 -0.002 0.000 0.277 223 E C -0.362 176.332 176.600 0.156 0.000 1.035 223 E CA -0.095 56.406 56.400 0.168 0.000 0.873 223 E CB 0.836 30.625 29.700 0.148 0.000 1.029 223 E HN 0.476 nan 8.360 nan 0.000 0.419 224 L N 5.204 126.547 121.223 0.199 0.000 2.512 224 L HA 0.211 4.550 4.340 -0.002 0.000 0.247 224 L C 1.066 178.025 176.870 0.147 0.000 1.204 224 L CA -0.070 54.870 54.840 0.167 0.000 1.153 224 L CB -0.311 41.866 42.059 0.197 0.000 1.415 224 L HN 0.608 nan 8.230 nan 0.000 0.406 225 I N -0.013 120.625 120.570 0.114 0.000 2.500 225 I HA -0.192 3.977 4.170 -0.002 0.000 0.252 225 I C 2.488 178.645 176.117 0.066 0.000 1.142 225 I CA 0.959 62.314 61.300 0.093 0.000 1.451 225 I CB -0.048 37.996 38.000 0.073 0.000 1.093 225 I HN 0.669 nan 8.210 nan 0.000 0.430 226 Q N 0.824 120.658 119.800 0.056 0.000 2.245 226 Q HA -0.151 4.188 4.340 -0.002 0.000 0.201 226 Q C 0.562 176.581 176.000 0.032 0.000 0.955 226 Q CA 1.105 56.930 55.803 0.038 0.000 0.870 226 Q CB 0.287 29.044 28.738 0.032 0.000 0.945 226 Q HN 0.500 nan 8.270 nan 0.000 0.461 227 D N 0.153 120.577 120.400 0.041 0.000 2.388 227 D HA 0.121 4.760 4.640 -0.002 0.000 0.221 227 D C -0.015 176.289 176.300 0.008 0.000 1.133 227 D CA 0.080 54.092 54.000 0.018 0.000 0.831 227 D CB 0.373 41.184 40.800 0.018 0.000 0.962 227 D HN 0.291 nan 8.370 nan 0.000 0.502 228 M N 0.962 120.585 119.600 0.038 0.000 2.478 228 M HA 0.220 4.699 4.480 -0.002 0.000 0.327 228 M C -0.552 175.775 176.300 0.045 0.000 1.187 228 M CA -0.421 54.912 55.300 0.055 0.000 1.022 228 M CB 2.505 35.184 32.600 0.131 0.000 1.629 228 M HN -0.278 nan 8.290 nan 0.000 0.461 229 E N 4.492 124.732 120.200 0.067 0.000 2.199 229 E HA 0.675 5.024 4.350 -0.002 0.000 0.269 229 E C -1.867 174.758 176.600 0.041 0.000 0.899 229 E CA -0.714 55.724 56.400 0.063 0.000 0.772 229 E CB 1.582 31.351 29.700 0.115 0.000 1.155 229 E HN 0.708 nan 8.360 nan 0.000 0.408 230 L N 1.597 122.735 121.223 -0.142 0.000 2.469 230 L HA 0.747 5.086 4.340 -0.002 0.000 0.256 230 L C -1.134 175.404 176.870 -0.553 0.000 1.006 230 L CA -1.076 53.544 54.840 -0.365 0.000 0.832 230 L CB 1.589 43.542 42.059 -0.176 0.000 1.421 230 L HN 0.356 nan 8.230 nan 0.000 0.410 231 V N -1.276 118.145 119.914 -0.822 0.000 2.732 231 V HA 0.558 4.677 4.120 -0.002 0.000 0.310 231 V C 0.045 175.935 176.094 -0.340 0.000 1.053 231 V CA -0.567 61.348 62.300 -0.642 0.000 0.957 231 V CB 1.599 32.899 31.823 -0.873 0.000 1.018 231 V HN 1.016 nan 8.190 nan 0.000 0.452 232 E N 1.571 121.647 120.200 -0.207 0.000 2.392 232 E HA 0.166 4.514 4.350 -0.002 0.000 0.264 232 E C -0.250 176.314 176.600 -0.060 0.000 1.024 232 E CA -0.384 55.954 56.400 -0.104 0.000 0.903 232 E CB 0.416 30.078 29.700 -0.062 0.000 0.963 232 E HN 0.714 nan 8.360 nan 0.000 0.432 233 T N 3.695 118.247 114.554 -0.004 0.000 2.934 233 T HA 0.053 4.402 4.350 -0.002 0.000 0.306 233 T C 0.244 175.025 174.700 0.135 0.000 1.042 233 T CA 0.108 62.264 62.100 0.093 0.000 1.145 233 T CB 0.060 68.984 68.868 0.094 0.000 0.982 233 T HN 0.542 nan 8.240 nan 0.000 0.544 234 R N 2.399 123.032 120.500 0.222 0.000 2.771 234 R HA 0.567 4.906 4.340 -0.002 0.000 0.274 234 R C -3.438 173.016 176.300 0.256 0.000 0.987 234 R CA -2.550 53.687 56.100 0.227 0.000 0.908 234 R CB 1.362 31.740 30.300 0.129 0.000 1.213 234 R HN 0.253 nan 8.270 nan 0.000 0.468 235 P HA 0.140 nan 4.420 nan 0.000 0.281 235 P C 0.121 177.318 177.300 -0.171 0.000 1.252 235 P CA -0.192 62.760 63.100 -0.247 0.000 0.778 235 P CB 1.541 33.115 31.700 -0.209 0.000 0.895 236 A N 3.555 126.224 122.820 -0.252 0.000 2.015 236 A HA 0.203 4.522 4.320 -0.002 0.000 0.219 236 A C 1.709 179.224 177.584 -0.115 0.000 1.163 236 A CA 1.556 53.515 52.037 -0.129 0.000 0.646 236 A CB -1.407 17.512 19.000 -0.134 0.000 0.806 236 A HN 0.699 nan 8.150 nan 0.000 0.448 237 G N -0.423 108.276 108.800 -0.168 0.000 2.176 237 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.232 237 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.232 237 G C 0.281 175.112 174.900 -0.115 0.000 0.986 237 G CA 0.886 45.916 45.100 -0.118 0.000 0.643 237 G HN 0.865 nan 8.290 nan 0.000 0.522 238 D N -0.676 119.639 120.400 -0.141 0.000 2.431 238 D HA 0.450 5.089 4.640 -0.002 0.000 0.213 238 D C 1.664 177.880 176.300 -0.140 0.000 1.130 238 D CA 0.731 54.662 54.000 -0.114 0.000 0.834 238 D CB -0.165 40.583 40.800 -0.087 0.000 0.985 238 D HN 1.524 nan 8.370 nan 0.000 0.504 239 G N 0.129 108.807 108.800 -0.203 0.000 2.278 239 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.210 239 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.210 239 G C 0.508 175.252 174.900 -0.260 0.000 1.000 239 G CA 0.183 45.158 45.100 -0.208 0.000 0.635 239 G HN 0.771 nan 8.290 nan 0.000 0.495 240 T N -0.926 113.452 114.554 -0.294 0.000 2.936 240 T HA 0.793 5.141 4.350 -0.002 0.000 0.282 240 T C 0.005 174.308 174.700 -0.662 0.000 1.003 240 T CA -0.706 61.235 62.100 -0.264 0.000 1.005 240 T CB 2.102 70.905 68.868 -0.110 0.000 1.097 240 T HN 0.280 nan 8.240 nan 0.000 0.532 241 F N -0.106 119.571 119.950 -0.455 0.000 2.572 241 F HA 0.651 5.177 4.527 -0.002 0.000 0.342 241 F C 0.697 176.053 175.800 -0.740 0.000 1.064 241 F CA -0.913 56.687 58.000 -0.666 0.000 1.008 241 F CB 1.908 40.412 39.000 -0.826 0.000 1.303 241 F HN 0.544 nan 8.300 nan 0.000 0.492 242 Q N 0.803 120.554 119.800 -0.081 0.000 2.416 242 Q HA 0.547 4.886 4.340 -0.002 0.000 0.281 242 Q C -1.452 174.817 176.000 0.449 0.000 1.067 242 Q CA -1.196 54.781 55.803 0.289 0.000 0.809 242 Q CB 3.672 32.584 28.738 0.291 0.000 1.418 242 Q HN 0.502 nan 8.270 nan 0.000 0.411 243 K N 1.493 122.194 120.400 0.502 0.000 2.597 243 K HA 0.514 4.832 4.320 -0.002 0.000 0.282 243 K C -2.054 174.638 176.600 0.153 0.000 0.975 243 K CA -0.617 55.809 56.287 0.231 0.000 0.867 243 K CB 1.932 34.564 32.500 0.220 0.000 1.465 243 K HN 0.736 nan 8.250 nan 0.000 0.417 244 W N 0.800 122.015 121.300 -0.143 0.000 3.217 244 W HA 0.788 5.446 4.660 -0.003 0.000 0.323 244 W C -2.092 174.300 176.519 -0.211 0.000 1.216 244 W CA -0.970 56.157 57.345 -0.364 0.000 1.194 244 W CB 1.274 30.133 29.460 -1.002 0.000 1.397 244 W HN 0.682 nan 8.180 nan 0.000 0.537 245 A N 2.531 125.542 122.820 0.318 0.000 2.374 245 A HA 0.731 5.049 4.320 -0.002 0.000 0.305 245 A C -0.667 177.277 177.584 0.601 0.000 1.053 245 A CA -0.426 51.830 52.037 0.365 0.000 0.726 245 A CB 1.588 20.734 19.000 0.243 0.000 1.229 245 A HN 0.910 nan 8.150 nan 0.000 0.431 246 S N 0.716 116.696 115.700 0.467 0.000 2.599 246 S HA 0.884 5.352 4.470 -0.002 0.000 0.294 246 S C -0.947 173.561 174.600 -0.153 0.000 1.094 246 S CA -0.735 57.549 58.200 0.140 0.000 0.931 246 S CB 1.748 64.969 63.200 0.035 0.000 1.093 246 S HN 1.654 nan 8.310 nan 0.000 0.488 247 V N 1.032 120.635 119.914 -0.517 0.000 3.087 247 V HA 0.607 4.726 4.120 -0.002 0.000 0.306 247 V C -1.374 174.404 176.094 -0.525 0.000 1.187 247 V CA -0.677 61.291 62.300 -0.553 0.000 0.999 247 V CB 2.399 33.699 31.823 -0.870 0.000 1.049 247 V HN 0.957 nan 8.190 nan 0.000 0.431 248 V N 5.790 125.474 119.914 -0.384 0.000 2.370 248 V HA 0.629 4.747 4.120 -0.002 0.000 0.279 248 V C -0.091 175.775 176.094 -0.381 0.000 1.029 248 V CA -0.236 61.860 62.300 -0.341 0.000 0.870 248 V CB 1.393 33.087 31.823 -0.215 0.000 0.984 248 V HN 0.813 nan 8.190 nan 0.000 0.451 249 V N 3.729 123.380 119.914 -0.439 0.000 3.074 249 V HA 0.792 4.911 4.120 -0.002 0.000 0.314 249 V C -2.850 173.114 176.094 -0.217 0.000 1.117 249 V CA -3.032 59.021 62.300 -0.411 0.000 1.014 249 V CB 2.199 33.542 31.823 -0.800 0.000 1.057 249 V HN 0.614 nan 8.190 nan 0.000 0.438 250 P HA 0.211 nan 4.420 nan 0.000 0.268 250 P C -0.416 176.859 177.300 -0.042 0.000 1.205 250 P CA -0.138 62.925 63.100 -0.061 0.000 0.771 250 P CB 0.311 31.989 31.700 -0.036 0.000 0.858 251 L N 3.040 124.242 121.223 -0.034 0.000 2.559 251 L HA 0.295 4.634 4.340 -0.002 0.000 0.274 251 L C 1.361 178.255 176.870 0.041 0.000 1.205 251 L CA 1.903 56.745 54.840 0.004 0.000 0.907 251 L CB -1.020 41.042 42.059 0.005 0.000 1.153 251 L HN 0.787 nan 8.230 nan 0.000 0.490 252 G N 3.276 112.131 108.800 0.091 0.000 2.194 252 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.236 252 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.236 252 G C 0.755 175.760 174.900 0.174 0.000 0.987 252 G CA 0.257 45.431 45.100 0.123 0.000 0.635 252 G HN 0.557 nan 8.290 nan 0.000 0.520 253 K N 0.479 120.973 120.400 0.156 0.000 2.498 253 K HA 0.334 4.653 4.320 -0.002 0.000 0.207 253 K C 1.448 178.323 176.600 0.458 0.000 1.033 253 K CA 0.230 56.656 56.287 0.231 0.000 1.138 253 K CB 0.649 33.129 32.500 -0.033 0.000 0.860 253 K HN 0.450 nan 8.250 nan 0.000 0.490 254 E N 0.959 121.383 120.200 0.373 0.000 2.130 254 E HA -0.179 4.170 4.350 -0.002 0.000 0.196 254 E C 1.323 178.225 176.600 0.502 0.000 0.998 254 E CA 1.252 57.890 56.400 0.396 0.000 0.806 254 E CB 0.123 30.081 29.700 0.429 0.000 0.738 254 E HN 0.158 nan 8.360 nan 0.000 0.459 255 Q N -0.675 119.389 119.800 0.440 0.000 2.482 255 Q HA -0.040 4.299 4.340 -0.002 0.000 0.209 255 Q C 0.616 176.747 176.000 0.218 0.000 0.961 255 Q CA 0.619 56.596 55.803 0.290 0.000 0.945 255 Q CB 0.149 28.970 28.738 0.138 0.000 1.012 255 Q HN 0.508 nan 8.270 nan 0.000 0.515 256 Y N -1.431 118.971 120.300 0.170 0.000 2.457 256 Y HA 0.112 4.660 4.550 -0.002 0.000 0.263 256 Y C -0.030 175.780 175.900 -0.150 0.000 1.164 256 Y CA -0.343 57.739 58.100 -0.030 0.000 1.274 256 Y CB 0.345 38.715 38.460 -0.150 0.000 1.097 256 Y HN -0.024 nan 8.280 nan 0.000 0.523 257 Y N -0.743 119.744 120.300 0.312 0.000 2.409 257 Y HA 0.568 5.117 4.550 -0.002 0.000 0.339 257 Y C 0.296 176.437 175.900 0.402 0.000 1.033 257 Y CA -1.224 57.087 58.100 0.352 0.000 1.094 257 Y CB 1.729 40.375 38.460 0.310 0.000 1.210 257 Y HN -0.308 nan 8.280 nan 0.000 0.456 258 T N 1.841 116.674 114.554 0.465 0.000 2.876 258 T HA 0.347 4.695 4.350 -0.002 0.000 0.289 258 T C -1.274 173.211 174.700 -0.358 0.000 1.014 258 T CA -0.596 61.535 62.100 0.052 0.000 0.986 258 T CB 1.261 70.076 68.868 -0.087 0.000 1.021 258 T HN 0.784 nan 8.240 nan 0.000 0.458 259 c N 4.475 122.584 118.600 -0.818 0.000 2.341 259 c HA 0.634 5.202 4.570 -0.002 0.000 0.338 259 c C -0.691 172.852 174.090 -0.911 0.000 1.257 259 c CA -0.461 55.163 56.329 -1.175 0.000 1.883 259 c CB -0.555 41.149 42.510 -1.343 0.000 2.334 259 c HN 0.882 nan 8.230 nan 0.000 0.524 260 H N 4.176 122.958 119.070 -0.479 0.000 2.589 260 H HA 0.445 4.999 4.556 -0.002 0.000 0.335 260 H C -0.807 174.120 175.328 -0.667 0.000 1.019 260 H CA -0.233 55.500 56.048 -0.525 0.000 1.213 260 H CB 1.850 31.300 29.762 -0.521 0.000 1.472 260 H HN 0.535 nan 8.280 nan 0.000 0.508 261 V N 5.598 125.225 119.914 -0.477 0.000 2.311 261 V HA 0.158 4.276 4.120 -0.002 0.000 0.275 261 V C -0.726 175.142 176.094 -0.377 0.000 1.022 261 V CA -0.775 61.291 62.300 -0.389 0.000 0.830 261 V CB -0.105 31.577 31.823 -0.234 0.000 1.012 261 V HN 0.525 nan 8.190 nan 0.000 0.452 262 Y N 4.070 124.357 120.300 -0.022 0.000 2.353 262 Y HA 0.707 5.255 4.550 -0.002 0.000 0.340 262 Y C 0.165 176.082 175.900 0.028 0.000 0.972 262 Y CA -0.445 57.652 58.100 -0.005 0.000 1.157 262 Y CB 0.918 39.364 38.460 -0.022 0.000 1.157 262 Y HN 0.772 nan 8.280 nan 0.000 0.495 263 H N 1.000 120.096 119.070 0.044 0.000 3.016 263 H HA 0.204 4.758 4.556 -0.002 0.000 0.362 263 H C 0.412 175.751 175.328 0.018 0.000 1.233 263 H CA -0.831 55.210 56.048 -0.013 0.000 1.124 263 H CB 1.718 31.428 29.762 -0.087 0.000 1.850 263 H HN 0.641 nan 8.280 nan 0.000 0.549 264 Q N 1.449 120.961 119.800 -0.480 0.000 2.369 264 Q HA 0.057 4.396 4.340 -0.002 0.000 0.206 264 Q C 0.810 176.761 176.000 -0.081 0.000 0.963 264 Q CA 1.227 56.873 55.803 -0.261 0.000 0.894 264 Q CB 0.250 28.812 28.738 -0.293 0.000 0.965 264 Q HN 0.666 nan 8.270 nan 0.000 0.475 265 G N 0.971 109.833 108.800 0.103 0.000 3.042 265 G HA2 0.236 4.195 3.960 -0.002 0.000 0.212 265 G HA3 0.236 4.195 3.960 -0.002 0.000 0.212 265 G C 0.103 175.110 174.900 0.178 0.000 1.166 265 G CA -0.422 44.804 45.100 0.209 0.000 0.767 265 G HN 0.150 nan 8.290 nan 0.000 0.546 266 L N 1.400 122.719 121.223 0.161 0.000 2.264 266 L HA 0.285 4.624 4.340 -0.002 0.000 0.289 266 L C -1.025 175.889 176.870 0.075 0.000 1.044 266 L CA -1.881 53.027 54.840 0.112 0.000 0.807 266 L CB 1.998 44.124 42.059 0.112 0.000 1.192 266 L HN -0.061 nan 8.230 nan 0.000 0.425 267 P HA -0.151 nan 4.420 nan 0.000 0.213 267 P C -0.371 176.956 177.300 0.045 0.000 1.170 267 P CA 1.291 64.418 63.100 0.045 0.000 0.902 267 P CB 0.172 31.895 31.700 0.039 0.000 0.789 268 E N -0.215 120.014 120.200 0.048 0.000 2.248 268 E HA 0.457 4.806 4.350 -0.002 0.000 0.267 268 E C -2.791 173.844 176.600 0.058 0.000 0.877 268 E CA -3.048 53.383 56.400 0.051 0.000 0.759 268 E CB 1.049 30.773 29.700 0.040 0.000 1.182 268 E HN -0.015 nan 8.360 nan 0.000 0.418 269 P HA -0.035 nan 4.420 nan 0.000 0.266 269 P C -0.314 176.991 177.300 0.009 0.000 1.193 269 P CA 0.113 63.245 63.100 0.052 0.000 0.770 269 P CB 0.567 32.334 31.700 0.111 0.000 0.836 270 L N 1.994 123.190 121.223 -0.045 0.000 2.371 270 L HA 0.296 4.634 4.340 -0.002 0.000 0.272 270 L C 0.679 177.534 176.870 -0.025 0.000 1.124 270 L CA 0.301 55.118 54.840 -0.039 0.000 0.816 270 L CB 0.528 42.547 42.059 -0.067 0.000 1.129 270 L HN 0.343 nan 8.230 nan 0.000 0.448 271 T N 4.358 118.900 114.554 -0.020 0.000 2.840 271 T HA 0.688 5.036 4.350 -0.002 0.000 0.287 271 T C -0.847 173.780 174.700 -0.122 0.000 0.991 271 T CA -0.475 61.577 62.100 -0.081 0.000 0.964 271 T CB 1.406 70.319 68.868 0.076 0.000 0.954 271 T HN 0.251 nan 8.240 nan 0.000 0.438 272 L N 1.337 122.429 121.223 -0.219 0.000 2.479 272 L HA 0.871 5.210 4.340 -0.002 0.000 0.255 272 L C -0.559 176.264 176.870 -0.080 0.000 1.026 272 L CA -1.327 53.447 54.840 -0.111 0.000 0.842 272 L CB 1.340 43.365 42.059 -0.057 0.000 1.444 272 L HN 0.446 nan 8.230 nan 0.000 0.409 273 R N -0.587 119.948 120.500 0.059 0.000 2.817 273 R HA 0.441 4.779 4.340 -0.002 0.000 0.268 273 R C -1.572 174.909 176.300 0.301 0.000 1.027 273 R CA -0.648 55.581 56.100 0.215 0.000 0.928 273 R CB 1.915 32.330 30.300 0.192 0.000 1.228 273 R HN 0.851 nan 8.270 nan 0.000 0.469 274 W N 3.934 125.369 121.300 0.225 0.000 2.264 274 W HA 0.022 4.681 4.660 -0.002 0.000 0.331 274 W C -0.770 175.819 176.519 0.116 0.000 1.364 274 W CA 0.469 57.928 57.345 0.190 0.000 1.253 274 W CB 0.753 30.345 29.460 0.219 0.000 1.215 274 W HN 0.581 nan 8.180 nan 0.000 0.561 275 E N 7.098 126.851 120.200 -0.744 0.000 2.402 275 E HA 0.269 4.618 4.350 -0.002 0.000 0.244 275 E C -2.630 173.166 176.600 -1.340 0.000 0.945 275 E CA -2.072 53.846 56.400 -0.805 0.000 0.774 275 E CB 1.029 30.523 29.700 -0.342 0.000 1.296 275 E HN 0.152 nan 8.360 nan 0.000 0.414 276 P HA 0.094 nan 4.420 nan 0.000 0.265 276 P C -2.067 174.954 177.300 -0.465 0.000 1.193 276 P CA -0.719 61.861 63.100 -0.866 0.000 0.765 276 P CB -0.292 31.192 31.700 -0.362 0.000 0.823 277 P HA 0.118 nan 4.420 nan 0.000 0.269 277 P C -1.933 175.294 177.300 -0.122 0.000 1.217 277 P CA -0.714 62.290 63.100 -0.160 0.000 0.783 277 P CB -1.134 30.523 31.700 -0.071 0.000 0.898 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.057 63.100 -0.072 0.000 0.800 278 P CB 0.000 31.667 31.700 -0.054 0.000 0.726