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 1fmc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFNSDNLRLD GKCAIITGAG AGIGKEIAIT FATAGASVVV SDINADAANH DATA SEQUENCE VVDEIQQLGG QAFACRCDIT SEQELSALAD FAISKLGKVD ILVNNAGGGG DATA SEQUENCE PKPFDMPMAD FRRAYELNVF SFFHLSQLVA PEMEKNGGGV ILTITSMAAE DATA SEQUENCE NKNINMTSYA SSKAAASHLV RNMAFDLGEK NIRVNGIAPG AILTDALKSV DATA SEQUENCE ITPEIEQKML QHTPIRRLGQ PQDIANAALF LCSPAASWVS GQILTVSGGG DATA SEQUENCE VQELN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.378 176.300 0.130 0.000 1.140 1 M CA 0.000 55.353 55.300 0.089 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 F N 3.896 123.852 119.950 0.010 0.000 2.529 2 F HA 0.458 4.990 4.527 0.007 0.000 0.365 2 F C -0.441 175.366 175.800 0.011 0.000 1.102 2 F CA 0.597 58.605 58.000 0.013 0.000 1.271 2 F CB 0.441 39.448 39.000 0.011 0.000 1.120 2 F HN 0.592 nan 8.300 nan 0.000 0.579 3 N N 3.017 121.268 118.700 -0.749 0.000 2.581 3 N HA 0.089 4.833 4.740 0.007 0.000 0.279 3 N C 0.244 175.257 175.510 -0.828 0.000 1.124 3 N CA 0.159 52.843 53.050 -0.609 0.000 0.833 3 N CB 1.464 39.791 38.487 -0.267 0.000 1.338 3 N HN 0.630 nan 8.380 nan 0.000 0.533 4 S N 1.724 116.901 115.700 -0.871 0.000 2.402 4 S HA -0.151 4.323 4.470 0.007 0.000 0.233 4 S C 0.925 175.375 174.600 -0.250 0.000 1.030 4 S CA 1.096 58.990 58.200 -0.510 0.000 1.003 4 S CB -0.001 63.101 63.200 -0.163 0.000 0.813 4 S HN 0.492 nan 8.310 nan 0.000 0.477 5 D N 1.814 122.089 120.400 -0.207 0.000 2.312 5 D HA 0.029 4.673 4.640 0.007 0.000 0.211 5 D C 1.378 177.603 176.300 -0.125 0.000 0.964 5 D CA 0.556 54.479 54.000 -0.130 0.000 0.877 5 D CB -0.605 40.135 40.800 -0.101 0.000 0.924 5 D HN 0.631 nan 8.370 nan 0.000 0.515 6 N N -0.207 118.399 118.700 -0.155 0.000 2.515 6 N HA 0.043 4.787 4.740 0.007 0.000 0.185 6 N C 1.076 176.534 175.510 -0.087 0.000 1.109 6 N CA 0.023 53.004 53.050 -0.115 0.000 0.903 6 N CB 0.341 38.761 38.487 -0.112 0.000 0.969 6 N HN 0.111 nan 8.380 nan 0.000 0.450 7 L N -0.116 121.058 121.223 -0.082 0.000 2.667 7 L HA 0.254 4.598 4.340 0.007 0.000 0.232 7 L C 0.497 177.339 176.870 -0.047 0.000 1.138 7 L CA 0.009 54.835 54.840 -0.023 0.000 0.921 7 L CB 0.234 42.314 42.059 0.034 0.000 1.180 7 L HN -0.004 nan 8.230 nan 0.000 0.487 8 R N -0.305 120.148 120.500 -0.079 0.000 2.856 8 R HA 0.471 4.815 4.340 0.007 0.000 0.258 8 R C -0.437 175.788 176.300 -0.126 0.000 1.066 8 R CA -0.916 55.131 56.100 -0.088 0.000 1.045 8 R CB 1.705 31.966 30.300 -0.064 0.000 1.178 8 R HN -0.125 nan 8.270 nan 0.000 0.499 9 L N 1.542 122.681 121.223 -0.141 0.000 3.141 9 L HA 0.206 4.550 4.340 0.007 0.000 0.267 9 L C -0.756 176.056 176.870 -0.097 0.000 1.281 9 L CA 0.075 54.818 54.840 -0.161 0.000 1.037 9 L CB -0.410 41.490 42.059 -0.264 0.000 1.407 9 L HN 0.462 nan 8.230 nan 0.000 0.566 10 D N 1.218 121.575 120.400 -0.072 0.000 2.520 10 D HA 0.217 4.861 4.640 0.007 0.000 0.243 10 D C 1.372 177.647 176.300 -0.042 0.000 1.160 10 D CA 1.233 55.205 54.000 -0.047 0.000 0.877 10 D CB 0.946 41.721 40.800 -0.042 0.000 1.150 10 D HN 0.451 nan 8.370 nan 0.000 0.494 11 G N 2.110 110.894 108.800 -0.027 0.000 2.162 11 G HA2 -0.263 3.701 3.960 0.007 0.000 0.260 11 G HA3 -0.263 3.701 3.960 0.007 0.000 0.260 11 G C 0.297 175.184 174.900 -0.022 0.000 0.976 11 G CA 0.080 45.167 45.100 -0.021 0.000 0.655 11 G HN 0.415 nan 8.290 nan 0.000 0.533 12 K N -0.222 120.161 120.400 -0.029 0.000 2.110 12 K HA 0.621 4.945 4.320 0.007 0.000 0.263 12 K C -0.070 176.531 176.600 0.003 0.000 0.975 12 K CA -0.425 55.845 56.287 -0.028 0.000 0.895 12 K CB 1.692 34.154 32.500 -0.064 0.000 1.060 12 K HN 0.187 nan 8.250 nan 0.000 0.448 13 C N 1.736 121.045 119.300 0.014 0.000 2.345 13 C HA 0.743 5.207 4.460 0.007 0.000 0.323 13 C C 0.184 175.211 174.990 0.061 0.000 1.276 13 C CA -0.855 58.187 59.018 0.040 0.000 1.543 13 C CB 0.508 28.256 27.740 0.014 0.000 2.211 13 C HN 0.790 nan 8.230 nan 0.000 0.493 14 A N 3.747 126.633 122.820 0.110 0.000 2.401 14 A HA 0.912 5.237 4.320 0.007 0.000 0.310 14 A C -0.864 176.796 177.584 0.127 0.000 1.075 14 A CA -0.467 51.657 52.037 0.145 0.000 0.746 14 A CB 0.717 19.883 19.000 0.276 0.000 1.277 14 A HN 0.823 nan 8.150 nan 0.000 0.425 15 I N 2.118 122.750 120.570 0.103 0.000 2.354 15 I HA 0.419 4.593 4.170 0.007 0.000 0.292 15 I C -0.889 175.269 176.117 0.067 0.000 0.989 15 I CA -0.267 61.088 61.300 0.091 0.000 1.188 15 I CB 1.464 39.510 38.000 0.076 0.000 1.342 15 I HN 0.460 nan 8.210 nan 0.000 0.457 16 I N 5.270 125.870 120.570 0.051 0.000 2.439 16 I HA 0.241 4.415 4.170 0.007 0.000 0.285 16 I C 0.244 176.367 176.117 0.011 0.000 1.021 16 I CA -0.531 60.768 61.300 -0.002 0.000 1.091 16 I CB 2.118 40.083 38.000 -0.060 0.000 1.242 16 I HN 0.558 nan 8.210 nan 0.000 0.439 17 T N 1.196 115.753 114.554 0.004 0.000 2.913 17 T HA 0.498 4.852 4.350 0.007 0.000 0.287 17 T C 1.089 175.786 174.700 -0.005 0.000 1.008 17 T CA 0.101 62.208 62.100 0.012 0.000 1.067 17 T CB 1.582 70.464 68.868 0.023 0.000 0.996 17 T HN 1.059 nan 8.240 nan 0.000 0.513 18 G N 0.885 109.686 108.800 0.002 0.000 2.283 18 G HA2 -0.103 3.861 3.960 0.007 0.000 0.280 18 G HA3 -0.103 3.861 3.960 0.007 0.000 0.280 18 G C 0.770 175.663 174.900 -0.011 0.000 1.029 18 G CA 0.094 45.191 45.100 -0.004 0.000 0.840 18 G HN 1.538 nan 8.290 nan 0.000 0.505 19 A N -0.418 122.399 122.820 -0.005 0.000 2.238 19 A HA 0.536 4.860 4.320 0.007 0.000 0.208 19 A C 2.374 179.965 177.584 0.012 0.000 1.177 19 A CA 1.611 53.643 52.037 -0.008 0.000 0.804 19 A CB -0.177 18.820 19.000 -0.005 0.000 0.823 19 A HN 1.438 nan 8.150 nan 0.000 0.482 20 G N -1.058 107.753 108.800 0.017 0.000 2.534 20 G HA2 0.371 4.336 3.960 0.007 0.000 0.217 20 G HA3 0.371 4.336 3.960 0.007 0.000 0.217 20 G C 0.497 175.413 174.900 0.027 0.000 1.128 20 G CA 1.096 46.215 45.100 0.031 0.000 0.784 20 G HN 1.128 nan 8.290 nan 0.000 0.542 21 A N -2.899 119.927 122.820 0.009 0.000 2.540 21 A HA 0.724 5.048 4.320 0.007 0.000 0.291 21 A C 0.808 178.388 177.584 -0.007 0.000 1.083 21 A CA 0.235 52.273 52.037 0.001 0.000 0.650 21 A CB 0.010 19.002 19.000 -0.013 0.000 1.292 21 A HN 1.816 nan 8.150 nan 0.000 0.435 22 G N -0.308 108.487 108.800 -0.008 0.000 2.614 22 G HA2 -0.248 3.716 3.960 0.007 0.000 0.303 22 G HA3 -0.248 3.716 3.960 0.007 0.000 0.303 22 G C 1.074 175.964 174.900 -0.016 0.000 1.270 22 G CA 0.882 45.974 45.100 -0.012 0.000 0.988 22 G HN 1.468 nan 8.290 nan 0.000 0.551 23 I N 1.518 122.075 120.570 -0.022 0.000 2.194 23 I HA -0.172 4.002 4.170 0.007 0.000 0.246 23 I C 3.113 179.197 176.117 -0.056 0.000 1.093 23 I CA 2.068 63.348 61.300 -0.034 0.000 1.355 23 I CB -0.839 37.142 38.000 -0.033 0.000 1.046 23 I HN 0.647 nan 8.210 nan 0.000 0.413 24 G N 0.705 109.473 108.800 -0.053 0.000 2.418 24 G HA2 -0.297 3.667 3.960 0.007 0.000 0.217 24 G HA3 -0.297 3.667 3.960 0.007 0.000 0.217 24 G C 1.706 176.565 174.900 -0.067 0.000 1.158 24 G CA 0.916 45.974 45.100 -0.070 0.000 0.771 24 G HN 0.341 nan 8.290 nan 0.000 0.545 25 K N 0.196 120.577 120.400 -0.032 0.000 2.026 25 K HA -0.134 4.190 4.320 0.007 0.000 0.208 25 K C 2.385 178.971 176.600 -0.024 0.000 1.048 25 K CA 1.656 57.936 56.287 -0.012 0.000 0.929 25 K CB -0.162 32.350 32.500 0.020 0.000 0.713 25 K HN 0.221 nan 8.250 nan 0.000 0.439 26 E N 1.022 121.207 120.200 -0.026 0.000 2.110 26 E HA -0.140 4.214 4.350 0.007 0.000 0.193 26 E C 1.810 178.379 176.600 -0.052 0.000 0.988 26 E CA 1.324 57.712 56.400 -0.021 0.000 0.804 26 E CB -0.137 29.557 29.700 -0.011 0.000 0.745 26 E HN 0.412 nan 8.360 nan 0.000 0.458 27 I N -0.054 120.439 120.570 -0.129 0.000 2.252 27 I HA -0.259 3.915 4.170 0.007 0.000 0.245 27 I C 2.306 178.226 176.117 -0.328 0.000 1.102 27 I CA 0.957 62.077 61.300 -0.300 0.000 1.385 27 I CB -0.396 37.341 38.000 -0.439 0.000 1.064 27 I HN 0.161 nan 8.210 nan 0.000 0.414 28 A N 1.155 123.862 122.820 -0.189 0.000 1.877 28 A HA -0.182 4.142 4.320 0.007 0.000 0.216 28 A C 2.286 179.878 177.584 0.014 0.000 1.186 28 A CA 1.579 53.566 52.037 -0.084 0.000 0.620 28 A CB -0.795 18.182 19.000 -0.038 0.000 0.822 28 A HN 0.366 nan 8.150 nan 0.000 0.443 29 I N -0.755 119.822 120.570 0.011 0.000 2.202 29 I HA -0.199 3.975 4.170 0.007 0.000 0.242 29 I C 2.588 178.753 176.117 0.081 0.000 1.091 29 I CA 1.690 63.012 61.300 0.037 0.000 1.368 29 I CB -0.581 37.432 38.000 0.021 0.000 1.058 29 I HN 0.241 nan 8.210 nan 0.000 0.410 30 T N 0.820 115.435 114.554 0.100 0.000 2.746 30 T HA -0.149 4.205 4.350 0.007 0.000 0.267 30 T C 1.673 176.551 174.700 0.295 0.000 1.039 30 T CA 1.445 63.648 62.100 0.171 0.000 1.142 30 T CB -0.256 68.721 68.868 0.183 0.000 0.866 30 T HN 0.087 nan 8.240 nan 0.000 0.444 31 F N 1.603 121.564 119.950 0.018 0.000 2.146 31 F HA 0.147 4.678 4.527 0.007 0.000 0.298 31 F C 2.626 178.433 175.800 0.013 0.000 1.096 31 F CA 0.087 58.097 58.000 0.017 0.000 1.275 31 F CB -1.328 37.683 39.000 0.019 0.000 1.008 31 F HN 0.136 nan 8.300 nan 0.000 0.480 32 A N -0.147 122.797 122.820 0.206 0.000 1.877 32 A HA -0.210 4.114 4.320 0.007 0.000 0.216 32 A C 2.164 179.786 177.584 0.065 0.000 1.186 32 A CA 2.384 54.483 52.037 0.104 0.000 0.620 32 A CB -1.477 17.562 19.000 0.065 0.000 0.822 32 A HN 0.406 nan 8.150 nan 0.000 0.443 33 T N -3.223 111.372 114.554 0.069 0.000 3.163 33 T HA 0.380 4.734 4.350 0.007 0.000 0.260 33 T C 1.109 175.832 174.700 0.038 0.000 1.156 33 T CA 1.038 63.165 62.100 0.045 0.000 1.072 33 T CB -0.021 68.873 68.868 0.043 0.000 0.937 33 T HN 0.563 nan 8.240 nan 0.000 0.528 34 A N -0.074 122.769 122.820 0.038 0.000 2.430 34 A HA 0.730 5.055 4.320 0.007 0.000 0.243 34 A C 1.752 179.319 177.584 -0.028 0.000 1.254 34 A CA 0.197 52.234 52.037 -0.000 0.000 0.914 34 A CB -0.409 18.578 19.000 -0.023 0.000 0.998 34 A HN 1.132 nan 8.150 nan 0.000 0.515 35 G N -1.832 106.963 108.800 -0.008 0.000 2.201 35 G HA2 0.169 4.133 3.960 0.007 0.000 0.212 35 G HA3 0.169 4.133 3.960 0.007 0.000 0.212 35 G C 0.413 175.307 174.900 -0.009 0.000 0.994 35 G CA 0.014 45.105 45.100 -0.015 0.000 0.644 35 G HN 1.515 nan 8.290 nan 0.000 0.508 36 A N 0.329 123.151 122.820 0.004 0.000 2.304 36 A HA 0.797 5.121 4.320 0.007 0.000 0.301 36 A C 0.607 178.232 177.584 0.069 0.000 1.132 36 A CA 0.548 52.602 52.037 0.028 0.000 0.819 36 A CB 0.854 19.874 19.000 0.033 0.000 1.094 36 A HN 0.917 nan 8.150 nan 0.000 0.492 37 S N 0.255 116.002 115.700 0.078 0.000 2.523 37 S HA 0.463 4.937 4.470 0.007 0.000 0.275 37 S C -0.212 174.479 174.600 0.152 0.000 1.281 37 S CA -0.369 57.901 58.200 0.116 0.000 1.050 37 S CB 0.782 64.068 63.200 0.144 0.000 0.937 37 S HN 0.538 nan 8.310 nan 0.000 0.492 38 V N 4.003 124.016 119.914 0.166 0.000 2.680 38 V HA 0.453 4.577 4.120 0.007 0.000 0.309 38 V C -0.378 175.862 176.094 0.243 0.000 1.052 38 V CA -0.702 61.704 62.300 0.178 0.000 0.908 38 V CB 2.114 34.019 31.823 0.135 0.000 1.001 38 V HN 0.616 nan 8.190 nan 0.000 0.431 39 V N 5.074 125.121 119.914 0.222 0.000 2.347 39 V HA 0.344 4.468 4.120 0.007 0.000 0.280 39 V C -0.140 176.072 176.094 0.196 0.000 1.021 39 V CA -0.496 61.971 62.300 0.277 0.000 0.847 39 V CB 1.826 33.800 31.823 0.252 0.000 0.990 39 V HN 0.611 nan 8.190 nan 0.000 0.444 40 V N 5.855 125.882 119.914 0.188 0.000 2.353 40 V HA 0.368 4.492 4.120 0.007 0.000 0.264 40 V C 0.485 176.639 176.094 0.100 0.000 1.049 40 V CA -0.110 62.257 62.300 0.111 0.000 0.896 40 V CB 1.364 33.238 31.823 0.085 0.000 1.025 40 V HN 0.984 nan 8.190 nan 0.000 0.475 41 S N 3.728 119.470 115.700 0.071 0.000 2.549 41 S HA 0.801 5.275 4.470 0.007 0.000 0.297 41 S C -0.923 173.692 174.600 0.024 0.000 1.115 41 S CA -0.722 57.504 58.200 0.043 0.000 1.059 41 S CB 2.533 65.760 63.200 0.046 0.000 1.046 41 S HN 0.737 nan 8.310 nan 0.000 0.506 42 D N 0.436 120.843 120.400 0.011 0.000 2.683 42 D HA 0.189 4.833 4.640 0.007 0.000 0.246 42 D C 0.199 176.499 176.300 0.001 0.000 1.238 42 D CA -0.562 53.443 54.000 0.009 0.000 0.759 42 D CB 2.023 42.830 40.800 0.012 0.000 1.349 42 D HN 0.566 nan 8.370 nan 0.000 0.426 43 I N 1.405 121.977 120.570 0.003 0.000 2.617 43 I HA -0.074 4.100 4.170 0.007 0.000 0.256 43 I C 0.629 176.745 176.117 -0.002 0.000 1.167 43 I CA 0.541 61.842 61.300 0.001 0.000 1.469 43 I CB 0.155 38.158 38.000 0.006 0.000 1.098 43 I HN 0.162 nan 8.210 nan 0.000 0.436 44 N N 1.223 119.923 118.700 -0.001 0.000 2.521 44 N HA 0.172 4.916 4.740 0.007 0.000 0.236 44 N C 0.792 176.303 175.510 0.002 0.000 1.067 44 N CA 0.530 53.579 53.050 -0.001 0.000 0.939 44 N CB 1.329 39.814 38.487 -0.003 0.000 1.201 44 N HN 0.265 nan 8.380 nan 0.000 0.511 45 A N 3.576 126.395 122.820 -0.001 0.000 1.917 45 A HA -0.190 4.134 4.320 0.007 0.000 0.219 45 A C 1.598 179.192 177.584 0.015 0.000 1.182 45 A CA 1.589 53.627 52.037 0.001 0.000 0.633 45 A CB -0.241 18.755 19.000 -0.006 0.000 0.819 45 A HN 0.648 nan 8.150 nan 0.000 0.448 46 D N -0.093 120.316 120.400 0.014 0.000 2.117 46 D HA -0.052 4.593 4.640 0.007 0.000 0.197 46 D C 2.224 178.552 176.300 0.046 0.000 0.987 46 D CA 1.533 55.548 54.000 0.025 0.000 0.829 46 D CB -0.432 40.373 40.800 0.009 0.000 0.961 46 D HN 0.452 nan 8.370 nan 0.000 0.460 47 A N 0.967 123.805 122.820 0.030 0.000 1.898 47 A HA 0.017 4.341 4.320 0.007 0.000 0.216 47 A C 2.313 179.950 177.584 0.089 0.000 1.181 47 A CA 2.007 54.070 52.037 0.044 0.000 0.620 47 A CB -0.661 18.345 19.000 0.011 0.000 0.819 47 A HN 0.224 nan 8.150 nan 0.000 0.442 48 A N 0.414 123.268 122.820 0.057 0.000 1.877 48 A HA -0.212 4.112 4.320 0.007 0.000 0.216 48 A C 1.954 179.576 177.584 0.064 0.000 1.186 48 A CA 1.864 53.934 52.037 0.056 0.000 0.620 48 A CB -0.654 18.367 19.000 0.035 0.000 0.822 48 A HN 0.529 nan 8.150 nan 0.000 0.443 49 N N -0.858 117.879 118.700 0.062 0.000 2.120 49 N HA -0.178 4.566 4.740 0.007 0.000 0.188 49 N C 1.626 177.169 175.510 0.055 0.000 1.024 49 N CA 1.777 54.859 53.050 0.053 0.000 0.852 49 N CB -0.713 37.803 38.487 0.048 0.000 1.003 49 N HN 0.848 nan 8.380 nan 0.000 0.424 50 H N 0.742 119.812 119.070 0.001 0.000 2.319 50 H HA -0.019 4.541 4.556 0.007 0.000 0.299 50 H C 1.881 177.207 175.328 -0.003 0.000 1.092 50 H CA 1.908 57.955 56.048 -0.002 0.000 1.302 50 H CB -0.267 29.494 29.762 -0.002 0.000 1.373 50 H HN -0.086 nan 8.280 nan 0.000 0.497 51 V N 0.085 119.999 119.914 -0.000 0.000 2.332 51 V HA -0.261 3.863 4.120 0.007 0.000 0.248 51 V C 2.643 178.678 176.094 -0.099 0.000 1.055 51 V CA 1.574 63.842 62.300 -0.054 0.000 1.038 51 V CB -0.586 31.271 31.823 0.056 0.000 0.651 51 V HN 0.393 nan 8.190 nan 0.000 0.450 52 V N 0.285 120.165 119.914 -0.056 0.000 2.392 52 V HA -0.268 3.856 4.120 0.007 0.000 0.249 52 V C 2.259 178.290 176.094 -0.105 0.000 1.059 52 V CA 2.200 64.461 62.300 -0.064 0.000 1.051 52 V CB -0.710 31.095 31.823 -0.031 0.000 0.658 52 V HN 0.584 nan 8.190 nan 0.000 0.455 53 D N -0.317 120.005 120.400 -0.129 0.000 2.097 53 D HA -0.142 4.502 4.640 0.007 0.000 0.197 53 D C 2.230 178.436 176.300 -0.157 0.000 0.984 53 D CA 1.080 55.000 54.000 -0.134 0.000 0.826 53 D CB -0.259 40.463 40.800 -0.130 0.000 0.973 53 D HN 0.489 nan 8.370 nan 0.000 0.460 54 E N 0.229 120.286 120.200 -0.240 0.000 2.130 54 E HA -0.158 4.197 4.350 0.007 0.000 0.196 54 E C 2.339 178.874 176.600 -0.108 0.000 0.998 54 E CA 0.569 56.853 56.400 -0.194 0.000 0.806 54 E CB -0.072 29.481 29.700 -0.245 0.000 0.738 54 E HN 0.347 nan 8.360 nan 0.000 0.459 55 I N 0.839 121.351 120.570 -0.097 0.000 2.233 55 I HA -0.284 3.890 4.170 0.007 0.000 0.243 55 I C 2.552 178.628 176.117 -0.067 0.000 1.093 55 I CA 1.070 62.331 61.300 -0.064 0.000 1.380 55 I CB -0.209 37.759 38.000 -0.053 0.000 1.067 55 I HN 0.085 nan 8.210 nan 0.000 0.413 56 Q N 0.321 120.069 119.800 -0.087 0.000 2.096 56 Q HA -0.291 4.053 4.340 0.007 0.000 0.204 56 Q C 2.221 178.184 176.000 -0.062 0.000 0.982 56 Q CA 1.607 57.360 55.803 -0.084 0.000 0.850 56 Q CB -0.189 28.491 28.738 -0.097 0.000 0.901 56 Q HN 0.576 nan 8.270 nan 0.000 0.422 57 Q N -0.037 119.726 119.800 -0.061 0.000 2.124 57 Q HA -0.144 4.201 4.340 0.007 0.000 0.202 57 Q C 1.495 177.474 176.000 -0.035 0.000 0.977 57 Q CA 0.775 56.550 55.803 -0.046 0.000 0.850 57 Q CB 0.035 28.743 28.738 -0.049 0.000 0.901 57 Q HN 0.222 nan 8.270 nan 0.000 0.429 58 L N -0.594 120.608 121.223 -0.035 0.000 2.622 58 L HA 0.074 4.418 4.340 0.007 0.000 0.233 58 L C 1.147 178.005 176.870 -0.019 0.000 1.156 58 L CA 1.380 56.207 54.840 -0.022 0.000 0.866 58 L CB -0.536 41.513 42.059 -0.017 0.000 0.980 58 L HN 0.370 nan 8.230 nan 0.000 0.448 59 G N -1.306 107.477 108.800 -0.028 0.000 2.149 59 G HA2 -0.186 3.778 3.960 0.007 0.000 0.235 59 G HA3 -0.186 3.778 3.960 0.007 0.000 0.235 59 G C 0.626 175.509 174.900 -0.028 0.000 1.018 59 G CA 0.008 45.092 45.100 -0.026 0.000 0.728 59 G HN 0.681 nan 8.290 nan 0.000 0.508 60 G N -1.522 107.256 108.800 -0.037 0.000 2.488 60 G HA2 0.597 4.561 3.960 0.007 0.000 0.318 60 G HA3 0.597 4.561 3.960 0.007 0.000 0.318 60 G C -0.428 174.429 174.900 -0.071 0.000 1.188 60 G CA -0.382 44.696 45.100 -0.037 0.000 0.944 60 G HN 0.240 nan 8.290 nan 0.000 0.495 61 Q N -0.103 119.657 119.800 -0.067 0.000 2.348 61 Q HA 0.595 4.939 4.340 0.007 0.000 0.265 61 Q C -0.684 175.210 176.000 -0.176 0.000 0.998 61 Q CA -0.438 55.287 55.803 -0.129 0.000 0.831 61 Q CB 1.391 30.110 28.738 -0.032 0.000 1.251 61 Q HN 0.744 nan 8.270 nan 0.000 0.456 62 A N 3.395 125.963 122.820 -0.419 0.000 2.606 62 A HA 0.860 5.184 4.320 0.007 0.000 0.293 62 A C -1.737 175.432 177.584 -0.691 0.000 1.082 62 A CA -0.537 51.298 52.037 -0.336 0.000 0.685 62 A CB 1.168 20.100 19.000 -0.113 0.000 1.284 62 A HN 0.524 nan 8.150 nan 0.000 0.408 63 F N -0.198 119.804 119.950 0.087 0.000 2.599 63 F HA 0.765 5.296 4.527 0.007 0.000 0.311 63 F C 0.499 176.433 175.800 0.223 0.000 1.076 63 F CA -0.416 57.684 58.000 0.167 0.000 0.937 63 F CB 2.344 41.447 39.000 0.172 0.000 1.282 63 F HN 0.824 nan 8.300 nan 0.000 0.460 64 A N 0.604 123.656 122.820 0.385 0.000 2.325 64 A HA 0.748 5.073 4.320 0.007 0.000 0.333 64 A C -1.328 176.279 177.584 0.038 0.000 1.155 64 A CA -0.655 51.498 52.037 0.194 0.000 0.814 64 A CB 1.327 20.384 19.000 0.095 0.000 1.206 64 A HN 0.949 nan 8.150 nan 0.000 0.482 65 C N 2.854 122.117 119.300 -0.062 0.000 2.599 65 C HA 0.535 5.000 4.460 0.007 0.000 0.354 65 C C -0.134 174.770 174.990 -0.143 0.000 1.092 65 C CA -0.732 58.111 59.018 -0.292 0.000 1.280 65 C CB 0.736 28.287 27.740 -0.315 0.000 1.829 65 C HN 0.903 nan 8.230 nan 0.000 0.454 66 R N 4.362 124.773 120.500 -0.148 0.000 2.441 66 R HA 0.307 4.651 4.340 0.007 0.000 0.300 66 R C -0.517 175.741 176.300 -0.069 0.000 1.284 66 R CA 0.279 56.332 56.100 -0.078 0.000 1.069 66 R CB -0.326 29.935 30.300 -0.064 0.000 1.087 66 R HN 0.838 nan 8.270 nan 0.000 0.519 67 C N 4.037 123.313 119.300 -0.041 0.000 2.379 67 C HA 0.437 4.902 4.460 0.007 0.000 0.323 67 C C -0.624 174.370 174.990 0.006 0.000 1.262 67 C CA -0.844 58.163 59.018 -0.017 0.000 1.581 67 C CB 1.336 29.073 27.740 -0.005 0.000 2.221 67 C HN 0.767 nan 8.230 nan 0.000 0.497 68 D N 4.015 124.424 120.400 0.016 0.000 2.329 68 D HA 0.258 4.902 4.640 0.007 0.000 0.232 68 D C 1.241 177.570 176.300 0.047 0.000 1.088 68 D CA -0.543 53.474 54.000 0.028 0.000 0.835 68 D CB 0.935 41.751 40.800 0.027 0.000 1.078 68 D HN 0.666 nan 8.370 nan 0.000 0.495 69 I N 1.384 121.988 120.570 0.056 0.000 2.567 69 I HA -0.125 4.049 4.170 0.007 0.000 0.257 69 I C 1.554 177.734 176.117 0.105 0.000 1.184 69 I CA 1.144 62.493 61.300 0.081 0.000 1.451 69 I CB -0.640 37.409 38.000 0.081 0.000 1.089 69 I HN 0.311 nan 8.210 nan 0.000 0.441 70 T N -1.941 112.667 114.554 0.090 0.000 3.284 70 T HA 0.092 4.446 4.350 0.007 0.000 0.252 70 T C 0.739 175.495 174.700 0.093 0.000 1.144 70 T CA 0.178 62.340 62.100 0.104 0.000 1.021 70 T CB -0.505 68.417 68.868 0.090 0.000 0.984 70 T HN 0.344 nan 8.240 nan 0.000 0.545 71 S N 0.010 115.761 115.700 0.086 0.000 2.530 71 S HA 0.321 4.795 4.470 0.007 0.000 0.322 71 S C 0.877 175.534 174.600 0.094 0.000 1.085 71 S CA -0.754 57.489 58.200 0.071 0.000 1.096 71 S CB 1.390 64.620 63.200 0.051 0.000 0.988 71 S HN 0.388 nan 8.310 nan 0.000 0.466 72 E N 2.807 123.056 120.200 0.082 0.000 2.118 72 E HA -0.227 4.128 4.350 0.007 0.000 0.195 72 E C 1.411 178.091 176.600 0.133 0.000 0.992 72 E CA 1.537 58.008 56.400 0.119 0.000 0.804 72 E CB 0.041 29.730 29.700 -0.018 0.000 0.741 72 E HN 0.677 nan 8.360 nan 0.000 0.458 73 Q N 0.641 120.487 119.800 0.076 0.000 2.079 73 Q HA -0.117 4.227 4.340 0.007 0.000 0.200 73 Q C 1.737 177.771 176.000 0.056 0.000 0.974 73 Q CA 1.141 56.980 55.803 0.060 0.000 0.840 73 Q CB -0.024 28.736 28.738 0.036 0.000 0.898 73 Q HN 0.295 nan 8.270 nan 0.000 0.430 74 E N -0.075 120.156 120.200 0.052 0.000 2.274 74 E HA -0.061 4.293 4.350 0.007 0.000 0.194 74 E C 1.795 178.424 176.600 0.048 0.000 0.996 74 E CA 0.390 56.812 56.400 0.037 0.000 0.840 74 E CB 0.021 29.737 29.700 0.027 0.000 0.772 74 E HN 0.337 nan 8.360 nan 0.000 0.491 75 L N 0.813 122.083 121.223 0.078 0.000 2.072 75 L HA -0.137 4.208 4.340 0.007 0.000 0.205 75 L C 2.685 179.575 176.870 0.034 0.000 1.079 75 L CA 1.319 56.201 54.840 0.070 0.000 0.752 75 L CB -0.380 41.752 42.059 0.121 0.000 0.906 75 L HN 0.158 nan 8.230 nan 0.000 0.436 76 S N -0.147 115.581 115.700 0.048 0.000 2.453 76 S HA -0.055 4.420 4.470 0.007 0.000 0.231 76 S C 2.079 176.699 174.600 0.034 0.000 1.005 76 S CA 0.636 58.849 58.200 0.022 0.000 0.949 76 S CB -0.231 62.996 63.200 0.045 0.000 0.774 76 S HN 0.322 nan 8.310 nan 0.000 0.510 77 A N 2.193 125.038 122.820 0.042 0.000 1.898 77 A HA 0.182 4.507 4.320 0.007 0.000 0.216 77 A C 2.215 179.844 177.584 0.075 0.000 1.181 77 A CA 1.180 53.245 52.037 0.046 0.000 0.620 77 A CB -0.857 18.156 19.000 0.022 0.000 0.819 77 A HN 0.519 nan 8.150 nan 0.000 0.442 78 L N -0.602 120.659 121.223 0.062 0.000 2.012 78 L HA -0.212 4.132 4.340 0.007 0.000 0.210 78 L C 2.889 179.837 176.870 0.129 0.000 1.073 78 L CA 1.697 56.598 54.840 0.101 0.000 0.748 78 L CB -0.574 41.525 42.059 0.067 0.000 0.891 78 L HN 0.443 nan 8.230 nan 0.000 0.431 79 A N -0.248 122.610 122.820 0.062 0.000 1.883 79 A HA -0.266 4.058 4.320 0.007 0.000 0.217 79 A C 1.848 179.452 177.584 0.034 0.000 1.186 79 A CA 2.052 54.106 52.037 0.029 0.000 0.624 79 A CB -0.687 18.303 19.000 -0.017 0.000 0.822 79 A HN 0.484 nan 8.150 nan 0.000 0.444 80 D N -1.165 119.265 120.400 0.050 0.000 2.117 80 D HA -0.133 4.511 4.640 0.007 0.000 0.197 80 D C 1.638 177.973 176.300 0.058 0.000 0.987 80 D CA 1.369 55.393 54.000 0.041 0.000 0.829 80 D CB -0.485 40.343 40.800 0.048 0.000 0.961 80 D HN 0.478 nan 8.370 nan 0.000 0.460 81 F N 1.634 121.557 119.950 -0.046 0.000 2.134 81 F HA -0.158 4.373 4.527 0.007 0.000 0.299 81 F C 2.157 177.894 175.800 -0.105 0.000 1.097 81 F CA 1.667 59.628 58.000 -0.065 0.000 1.264 81 F CB -0.265 38.712 39.000 -0.039 0.000 1.001 81 F HN -0.060 nan 8.300 nan 0.000 0.479 82 A N 0.472 123.235 122.820 -0.094 0.000 1.877 82 A HA -0.136 4.188 4.320 0.007 0.000 0.216 82 A C 2.058 179.490 177.584 -0.253 0.000 1.186 82 A CA 1.986 53.890 52.037 -0.221 0.000 0.620 82 A CB -1.178 17.810 19.000 -0.020 0.000 0.822 82 A HN 0.404 nan 8.150 nan 0.000 0.443 83 I N 0.882 121.360 120.570 -0.153 0.000 2.493 83 I HA -0.197 3.978 4.170 0.007 0.000 0.254 83 I C 2.767 178.773 176.117 -0.185 0.000 1.160 83 I CA 1.669 62.887 61.300 -0.137 0.000 1.445 83 I CB -0.199 37.752 38.000 -0.082 0.000 1.086 83 I HN 0.489 nan 8.210 nan 0.000 0.433 84 S N -0.191 115.369 115.700 -0.234 0.000 2.377 84 S HA -0.093 4.381 4.470 0.007 0.000 0.223 84 S C 2.083 176.461 174.600 -0.370 0.000 1.030 84 S CA 0.585 58.639 58.200 -0.243 0.000 0.970 84 S CB -0.126 62.961 63.200 -0.188 0.000 0.830 84 S HN 0.140 nan 8.310 nan 0.000 0.473 85 K N 1.551 121.570 120.400 -0.636 0.000 2.044 85 K HA 0.343 4.667 4.320 0.007 0.000 0.204 85 K C 2.062 178.231 176.600 -0.718 0.000 1.049 85 K CA 1.194 56.923 56.287 -0.930 0.000 0.945 85 K CB -0.736 30.759 32.500 -1.676 0.000 0.724 85 K HN 0.393 nan 8.250 nan 0.000 0.440 86 L N -1.634 119.278 121.223 -0.519 0.000 2.270 86 L HA 0.113 4.457 4.340 0.007 0.000 0.210 86 L C 1.508 178.289 176.870 -0.150 0.000 1.104 86 L CA 0.852 55.543 54.840 -0.249 0.000 0.804 86 L CB -0.238 41.731 42.059 -0.149 0.000 0.937 86 L HN 0.516 nan 8.230 nan 0.000 0.450 87 G N 0.617 109.319 108.800 -0.164 0.000 2.284 87 G HA2 -0.259 3.705 3.960 0.007 0.000 0.230 87 G HA3 -0.259 3.705 3.960 0.007 0.000 0.230 87 G C 0.317 175.169 174.900 -0.081 0.000 1.021 87 G CA 0.421 45.457 45.100 -0.107 0.000 0.619 87 G HN 0.461 nan 8.290 nan 0.000 0.510 88 K N -1.540 118.816 120.400 -0.075 0.000 2.617 88 K HA 0.717 5.042 4.320 0.007 0.000 0.293 88 K C -1.783 174.790 176.600 -0.045 0.000 1.034 88 K CA -0.802 55.453 56.287 -0.053 0.000 0.884 88 K CB 1.814 34.290 32.500 -0.039 0.000 1.541 88 K HN 0.539 nan 8.250 nan 0.000 0.409 89 V N 1.470 121.365 119.914 -0.031 0.000 2.577 89 V HA 0.239 4.363 4.120 0.007 0.000 0.303 89 V C -0.645 175.443 176.094 -0.009 0.000 1.042 89 V CA -0.507 61.783 62.300 -0.015 0.000 0.872 89 V CB 1.637 33.452 31.823 -0.013 0.000 0.998 89 V HN 0.927 nan 8.190 nan 0.000 0.423 90 D N 3.392 123.793 120.400 0.001 0.000 2.455 90 D HA 0.328 4.972 4.640 0.007 0.000 0.228 90 D C 0.174 176.480 176.300 0.010 0.000 1.070 90 D CA 0.755 54.752 54.000 -0.004 0.000 0.881 90 D CB 1.752 42.543 40.800 -0.014 0.000 1.087 90 D HN 0.380 nan 8.370 nan 0.000 0.498 91 I N 1.451 122.043 120.570 0.037 0.000 2.533 91 I HA 0.253 4.427 4.170 0.007 0.000 0.290 91 I C -1.404 174.768 176.117 0.092 0.000 1.056 91 I CA -1.011 60.333 61.300 0.073 0.000 1.057 91 I CB 3.060 41.129 38.000 0.116 0.000 1.240 91 I HN -0.221 nan 8.210 nan 0.000 0.423 92 L N 7.905 129.181 121.223 0.087 0.000 2.343 92 L HA 0.591 4.935 4.340 0.007 0.000 0.278 92 L C -1.205 175.714 176.870 0.081 0.000 0.996 92 L CA -0.391 54.497 54.840 0.081 0.000 0.831 92 L CB 1.671 43.773 42.059 0.071 0.000 1.232 92 L HN 0.330 nan 8.230 nan 0.000 0.413 93 V N 5.057 125.004 119.914 0.055 0.000 2.294 93 V HA 0.331 4.455 4.120 0.007 0.000 0.272 93 V C 0.080 176.159 176.094 -0.026 0.000 1.027 93 V CA -0.520 61.779 62.300 -0.002 0.000 0.823 93 V CB 0.939 32.713 31.823 -0.082 0.000 1.030 93 V HN 0.825 nan 8.190 nan 0.000 0.457 94 N N 3.728 122.401 118.700 -0.044 0.000 2.555 94 N HA 0.118 4.862 4.740 0.007 0.000 0.244 94 N C 0.871 176.306 175.510 -0.126 0.000 1.114 94 N CA -0.048 52.964 53.050 -0.063 0.000 0.963 94 N CB 0.346 38.783 38.487 -0.082 0.000 1.276 94 N HN 0.675 nan 8.380 nan 0.000 0.510 95 N N 2.918 121.569 118.700 -0.082 0.000 2.499 95 N HA 0.141 4.885 4.740 0.007 0.000 0.182 95 N C 0.033 175.508 175.510 -0.059 0.000 1.034 95 N CA 0.032 53.031 53.050 -0.084 0.000 0.882 95 N CB 0.156 38.595 38.487 -0.079 0.000 1.125 95 N HN 0.431 nan 8.380 nan 0.000 0.436 96 A N -0.344 122.457 122.820 -0.032 0.000 2.546 96 A HA 0.518 4.842 4.320 0.007 0.000 0.243 96 A C 0.687 178.264 177.584 -0.012 0.000 1.063 96 A CA 0.726 52.756 52.037 -0.012 0.000 0.757 96 A CB -0.575 18.429 19.000 0.007 0.000 0.991 96 A HN 0.597 nan 8.150 nan 0.000 0.503 97 G N -0.059 108.740 108.800 -0.001 0.000 2.428 97 G HA2 0.809 4.773 3.960 0.007 0.000 0.305 97 G HA3 0.809 4.773 3.960 0.007 0.000 0.305 97 G C -0.157 174.766 174.900 0.039 0.000 1.260 97 G CA 0.405 45.507 45.100 0.003 0.000 0.853 97 G HN 2.398 nan 8.290 nan 0.000 0.480 98 G N -2.976 105.882 108.800 0.097 0.000 2.334 98 G HA2 0.639 4.603 3.960 0.007 0.000 0.249 98 G HA3 0.639 4.603 3.960 0.007 0.000 0.249 98 G C 0.697 175.716 174.900 0.198 0.000 1.327 98 G CA 1.437 46.622 45.100 0.141 0.000 0.979 98 G HN 2.644 nan 8.290 nan 0.000 0.471 99 G N -1.653 107.184 108.800 0.062 0.000 3.038 99 G HA2 0.545 4.509 3.960 0.007 0.000 0.197 99 G HA3 0.545 4.509 3.960 0.007 0.000 0.197 99 G C 1.798 176.648 174.900 -0.082 0.000 1.925 99 G CA 1.458 46.592 45.100 0.057 0.000 1.405 99 G HN 3.133 nan 8.290 nan 0.000 0.524 100 G N 0.611 109.199 108.800 -0.353 0.000 2.760 100 G HA2 0.263 4.227 3.960 0.007 0.000 0.246 100 G HA3 0.263 4.227 3.960 0.007 0.000 0.246 100 G C -2.373 172.402 174.900 -0.208 0.000 1.359 100 G CA 0.241 45.063 45.100 -0.462 0.000 0.861 100 G HN 1.163 nan 8.290 nan 0.000 0.541 101 P HA 0.469 nan 4.420 nan 0.000 0.268 101 P C -0.210 177.090 177.300 0.001 0.000 1.205 101 P CA 0.369 63.443 63.100 -0.043 0.000 0.771 101 P CB 0.708 32.380 31.700 -0.045 0.000 0.858 102 K N 2.625 123.055 120.400 0.049 0.000 2.542 102 K HA 0.417 4.741 4.320 0.007 0.000 0.259 102 K C -2.760 173.899 176.600 0.100 0.000 0.932 102 K CA -2.041 54.286 56.287 0.068 0.000 0.820 102 K CB 2.169 34.718 32.500 0.080 0.000 1.345 102 K HN 0.283 nan 8.250 nan 0.000 0.432 103 P HA 0.015 nan 4.420 nan 0.000 0.274 103 P C 0.292 177.692 177.300 0.166 0.000 1.231 103 P CA -0.265 62.909 63.100 0.124 0.000 0.790 103 P CB 0.520 32.276 31.700 0.092 0.000 0.951 104 F N 2.778 122.763 119.950 0.059 0.000 2.192 104 F HA -0.226 4.305 4.527 0.007 0.000 0.301 104 F C 1.162 176.989 175.800 0.045 0.000 1.079 104 F CA 2.146 60.181 58.000 0.058 0.000 1.303 104 F CB -0.421 38.602 39.000 0.038 0.000 1.024 104 F HN 0.246 nan 8.300 nan 0.000 0.494 105 D N 0.566 120.992 120.400 0.043 0.000 2.538 105 D HA 0.040 4.684 4.640 0.007 0.000 0.234 105 D C 0.558 176.828 176.300 -0.050 0.000 1.191 105 D CA -0.191 53.774 54.000 -0.059 0.000 0.828 105 D CB -1.405 39.430 40.800 0.058 0.000 0.981 105 D HN 0.451 nan 8.370 nan 0.000 0.490 106 M N -1.419 118.155 119.600 -0.043 0.000 2.226 106 M HA 0.447 4.931 4.480 0.007 0.000 0.324 106 M C -2.267 174.026 176.300 -0.011 0.000 1.112 106 M CA -1.392 53.911 55.300 0.005 0.000 1.176 106 M CB -0.017 32.616 32.600 0.055 0.000 1.430 106 M HN -0.341 nan 8.290 nan 0.000 0.462 107 P HA 0.086 nan 4.420 nan 0.000 0.269 107 P C 0.525 177.846 177.300 0.035 0.000 1.209 107 P CA -0.271 62.835 63.100 0.011 0.000 0.776 107 P CB 0.463 32.177 31.700 0.024 0.000 0.876 108 M N 1.441 121.050 119.600 0.015 0.000 2.358 108 M HA -0.141 4.343 4.480 0.007 0.000 0.264 108 M C 1.782 178.152 176.300 0.115 0.000 1.064 108 M CA 1.510 56.838 55.300 0.046 0.000 1.093 108 M CB -1.687 30.908 32.600 -0.008 0.000 1.401 108 M HN 0.464 nan 8.290 nan 0.000 0.440 109 A N 0.338 123.206 122.820 0.081 0.000 1.902 109 A HA -0.188 4.137 4.320 0.007 0.000 0.217 109 A C 1.860 179.511 177.584 0.112 0.000 1.181 109 A CA 2.007 54.096 52.037 0.088 0.000 0.623 109 A CB -0.648 18.387 19.000 0.058 0.000 0.818 109 A HN 0.365 nan 8.150 nan 0.000 0.443 110 D N -1.255 119.211 120.400 0.109 0.000 2.117 110 D HA -0.112 4.532 4.640 0.007 0.000 0.197 110 D C 1.595 177.982 176.300 0.146 0.000 0.987 110 D CA 1.132 55.197 54.000 0.108 0.000 0.829 110 D CB -0.429 40.425 40.800 0.091 0.000 0.961 110 D HN 0.465 nan 8.370 nan 0.000 0.460 111 F N 1.563 121.550 119.950 0.062 0.000 2.134 111 F HA -0.110 4.421 4.527 0.007 0.000 0.299 111 F C 2.262 178.175 175.800 0.187 0.000 1.097 111 F CA 1.383 59.446 58.000 0.106 0.000 1.264 111 F CB 0.105 39.128 39.000 0.038 0.000 1.001 111 F HN -0.190 nan 8.300 nan 0.000 0.479 112 R N -0.477 120.204 120.500 0.302 0.000 2.115 112 R HA -0.147 4.197 4.340 0.007 0.000 0.230 112 R C 2.252 178.681 176.300 0.215 0.000 1.111 112 R CA 1.125 57.381 56.100 0.259 0.000 0.976 112 R CB -0.378 30.053 30.300 0.219 0.000 0.870 112 R HN 0.118 nan 8.270 nan 0.000 0.445 113 R N 1.337 121.923 120.500 0.143 0.000 2.091 113 R HA -0.093 4.251 4.340 0.007 0.000 0.238 113 R C 2.025 178.360 176.300 0.058 0.000 1.136 113 R CA 1.802 57.964 56.100 0.103 0.000 0.959 113 R CB -0.640 29.704 30.300 0.074 0.000 0.856 113 R HN 0.234 nan 8.270 nan 0.000 0.437 114 A N -0.845 121.975 122.820 0.000 0.000 1.940 114 A HA -0.179 4.145 4.320 0.007 0.000 0.219 114 A C 1.950 179.386 177.584 -0.246 0.000 1.176 114 A CA 1.543 53.506 52.037 -0.123 0.000 0.631 114 A CB -0.781 18.082 19.000 -0.229 0.000 0.814 114 A HN 0.497 nan 8.150 nan 0.000 0.446 115 Y N -0.108 120.053 120.300 -0.232 0.000 2.373 115 Y HA -0.064 4.490 4.550 0.007 0.000 0.293 115 Y C 2.507 178.187 175.900 -0.366 0.000 1.129 115 Y CA 1.219 59.083 58.100 -0.395 0.000 1.226 115 Y CB 0.009 38.198 38.460 -0.452 0.000 1.000 115 Y HN 0.250 nan 8.280 nan 0.000 0.549 116 E N 0.216 120.480 120.200 0.106 0.000 2.072 116 E HA -0.140 4.214 4.350 0.007 0.000 0.191 116 E C 2.276 178.942 176.600 0.110 0.000 0.985 116 E CA 0.964 57.502 56.400 0.231 0.000 0.801 116 E CB -0.493 29.336 29.700 0.215 0.000 0.750 116 E HN 0.455 nan 8.360 nan 0.000 0.452 117 L N 0.944 122.188 121.223 0.035 0.000 2.072 117 L HA -0.124 4.221 4.340 0.007 0.000 0.205 117 L C 1.714 178.573 176.870 -0.019 0.000 1.079 117 L CA 0.988 55.838 54.840 0.017 0.000 0.752 117 L CB -0.223 41.840 42.059 0.006 0.000 0.906 117 L HN 0.057 nan 8.230 nan 0.000 0.436 118 N N -1.628 117.004 118.700 -0.113 0.000 2.282 118 N HA 0.043 4.787 4.740 0.007 0.000 0.185 118 N C 1.243 176.708 175.510 -0.074 0.000 1.099 118 N CA 0.552 53.517 53.050 -0.141 0.000 0.878 118 N CB 1.148 39.466 38.487 -0.282 0.000 0.993 118 N HN 0.138 nan 8.380 nan 0.000 0.481 119 V N -0.463 119.376 119.914 -0.126 0.000 3.264 119 V HA 0.122 4.247 4.120 0.007 0.000 0.217 119 V C 1.443 177.586 176.094 0.082 0.000 1.236 119 V CA 0.202 62.454 62.300 -0.081 0.000 1.287 119 V CB -0.467 31.118 31.823 -0.397 0.000 1.241 119 V HN -0.133 nan 8.190 nan 0.000 0.518 120 F N 2.605 122.674 119.950 0.199 0.000 2.126 120 F HA -0.169 4.362 4.527 0.006 0.000 0.299 120 F C 2.847 178.791 175.800 0.240 0.000 1.096 120 F CA 1.556 59.678 58.000 0.203 0.000 1.255 120 F CB -1.424 37.664 39.000 0.146 0.000 0.997 120 F HN 0.300 nan 8.300 nan 0.000 0.479 121 S N 0.521 116.436 115.700 0.359 0.000 2.348 121 S HA -0.257 4.218 4.470 0.007 0.000 0.221 121 S C 2.044 176.830 174.600 0.310 0.000 1.033 121 S CA 1.063 59.440 58.200 0.295 0.000 1.010 121 S CB -1.551 61.775 63.200 0.210 0.000 0.891 121 S HN 0.269 nan 8.310 nan 0.000 0.442 122 F N 2.521 122.554 119.950 0.139 0.000 2.043 122 F HA -0.080 4.452 4.527 0.007 0.000 0.297 122 F C 1.995 177.885 175.800 0.149 0.000 1.121 122 F CA 1.108 59.172 58.000 0.107 0.000 1.199 122 F CB -1.337 37.708 39.000 0.075 0.000 0.968 122 F HN 0.254 nan 8.300 nan 0.000 0.478 123 F N 0.504 120.327 119.950 -0.211 0.000 2.095 123 F HA -0.202 4.328 4.527 0.006 0.000 0.298 123 F C 2.745 178.514 175.800 -0.051 0.000 1.104 123 F CA 2.382 60.213 58.000 -0.282 0.000 1.232 123 F CB -1.049 37.896 39.000 -0.090 0.000 0.987 123 F HN 0.200 nan 8.300 nan 0.000 0.475 124 H N -0.304 118.757 119.070 -0.015 0.000 2.357 124 H HA -0.122 4.438 4.556 0.007 0.000 0.301 124 H C 2.039 177.297 175.328 -0.117 0.000 1.082 124 H CA 1.970 57.970 56.048 -0.079 0.000 1.342 124 H CB -0.563 29.245 29.762 0.077 0.000 1.389 124 H HN 0.321 nan 8.280 nan 0.000 0.511 125 L N -0.148 120.998 121.223 -0.128 0.000 2.046 125 L HA -0.119 4.225 4.340 0.007 0.000 0.208 125 L C 2.287 179.048 176.870 -0.182 0.000 1.077 125 L CA 1.775 56.531 54.840 -0.141 0.000 0.747 125 L CB -0.935 41.140 42.059 0.027 0.000 0.896 125 L HN 0.183 nan 8.230 nan 0.000 0.432 126 S N -0.777 114.798 115.700 -0.209 0.000 2.368 126 S HA -0.232 4.243 4.470 0.007 0.000 0.225 126 S C 1.836 176.250 174.600 -0.309 0.000 1.030 126 S CA 1.406 59.463 58.200 -0.239 0.000 0.999 126 S CB -0.279 62.718 63.200 -0.338 0.000 0.844 126 S HN 0.580 nan 8.310 nan 0.000 0.459 127 Q N 0.043 119.570 119.800 -0.454 0.000 2.124 127 Q HA -0.050 4.294 4.340 0.007 0.000 0.202 127 Q C 1.899 177.746 176.000 -0.256 0.000 0.977 127 Q CA 0.868 56.446 55.803 -0.375 0.000 0.850 127 Q CB -0.231 28.278 28.738 -0.382 0.000 0.901 127 Q HN 0.320 nan 8.270 nan 0.000 0.429 128 L N -0.435 120.606 121.223 -0.304 0.000 2.093 128 L HA -0.124 4.220 4.340 0.007 0.000 0.208 128 L C 2.113 178.902 176.870 -0.136 0.000 1.085 128 L CA 1.335 56.040 54.840 -0.225 0.000 0.755 128 L CB -0.673 41.220 42.059 -0.276 0.000 0.904 128 L HN 0.060 nan 8.230 nan 0.000 0.435 129 V N -0.975 118.864 119.914 -0.125 0.000 2.599 129 V HA -0.059 4.065 4.120 0.007 0.000 0.245 129 V C 2.603 178.657 176.094 -0.068 0.000 1.046 129 V CA 0.990 63.244 62.300 -0.076 0.000 1.065 129 V CB -0.512 31.281 31.823 -0.051 0.000 0.703 129 V HN 0.424 nan 8.190 nan 0.000 0.464 130 A N 0.913 123.681 122.820 -0.087 0.000 1.927 130 A HA -0.194 4.130 4.320 0.007 0.000 0.220 130 A C 0.414 177.966 177.584 -0.053 0.000 1.185 130 A CA 2.432 54.427 52.037 -0.070 0.000 0.639 130 A CB -1.904 17.043 19.000 -0.089 0.000 0.820 130 A HN 0.534 nan 8.150 nan 0.000 0.451 131 P HA -0.121 nan 4.420 nan 0.000 0.218 131 P C 1.524 178.803 177.300 -0.035 0.000 1.149 131 P CA 1.103 64.178 63.100 -0.041 0.000 0.817 131 P CB 0.045 31.720 31.700 -0.042 0.000 0.785 132 E N -0.521 119.656 120.200 -0.038 0.000 2.028 132 E HA -0.124 4.230 4.350 0.007 0.000 0.191 132 E C 1.951 178.534 176.600 -0.030 0.000 0.988 132 E CA 1.361 57.741 56.400 -0.034 0.000 0.799 132 E CB -0.644 29.034 29.700 -0.036 0.000 0.755 132 E HN 0.231 nan 8.360 nan 0.000 0.447 133 M N 0.251 119.833 119.600 -0.029 0.000 2.149 133 M HA -0.181 4.303 4.480 0.007 0.000 0.261 133 M C 2.319 178.606 176.300 -0.023 0.000 1.064 133 M CA 1.508 56.793 55.300 -0.024 0.000 1.102 133 M CB -0.324 32.262 32.600 -0.022 0.000 1.369 133 M HN 0.081 nan 8.290 nan 0.000 0.408 134 E N 0.941 121.127 120.200 -0.024 0.000 2.077 134 E HA -0.248 4.106 4.350 0.007 0.000 0.193 134 E C 2.006 178.595 176.600 -0.018 0.000 0.989 134 E CA 1.341 57.729 56.400 -0.020 0.000 0.800 134 E CB 0.013 29.701 29.700 -0.020 0.000 0.746 134 E HN 0.380 nan 8.360 nan 0.000 0.452 135 K N 0.095 120.483 120.400 -0.020 0.000 2.097 135 K HA -0.137 4.187 4.320 0.007 0.000 0.206 135 K C 1.456 178.045 176.600 -0.019 0.000 1.049 135 K CA 1.520 57.796 56.287 -0.019 0.000 0.933 135 K CB 0.047 32.534 32.500 -0.021 0.000 0.717 135 K HN 0.110 nan 8.250 nan 0.000 0.442 136 N N -0.480 118.208 118.700 -0.020 0.000 2.467 136 N HA 0.007 4.751 4.740 0.007 0.000 0.184 136 N C 0.815 176.314 175.510 -0.019 0.000 1.106 136 N CA 1.096 54.134 53.050 -0.020 0.000 0.892 136 N CB 0.856 39.330 38.487 -0.022 0.000 0.969 136 N HN 0.472 nan 8.380 nan 0.000 0.454 137 G N -0.902 107.888 108.800 -0.017 0.000 2.157 137 G HA2 -0.070 3.894 3.960 0.007 0.000 0.239 137 G HA3 -0.070 3.894 3.960 0.007 0.000 0.239 137 G C 0.331 175.222 174.900 -0.015 0.000 0.982 137 G CA 0.163 45.255 45.100 -0.015 0.000 0.650 137 G HN 0.788 nan 8.290 nan 0.000 0.527 138 G N -2.239 106.551 108.800 -0.017 0.000 2.336 138 G HA2 0.749 4.713 3.960 0.007 0.000 0.300 138 G HA3 0.749 4.713 3.960 0.007 0.000 0.300 138 G C -0.071 174.818 174.900 -0.019 0.000 1.375 138 G CA 1.101 46.191 45.100 -0.018 0.000 0.885 138 G HN 2.272 nan 8.290 nan 0.000 0.599 139 G N -2.212 106.576 108.800 -0.019 0.000 2.342 139 G HA2 0.700 4.664 3.960 0.007 0.000 0.297 139 G HA3 0.700 4.664 3.960 0.007 0.000 0.297 139 G C -1.892 173.000 174.900 -0.014 0.000 1.313 139 G CA 0.382 45.472 45.100 -0.016 0.000 0.830 139 G HN 1.655 nan 8.290 nan 0.000 0.506 140 V N 0.249 120.161 119.914 -0.002 0.000 2.760 140 V HA 0.652 4.776 4.120 0.007 0.000 0.309 140 V C -0.526 175.589 176.094 0.036 0.000 1.077 140 V CA -0.577 61.726 62.300 0.005 0.000 0.910 140 V CB 1.821 33.639 31.823 -0.008 0.000 1.008 140 V HN 0.718 nan 8.190 nan 0.000 0.424 141 I N 4.840 125.440 120.570 0.049 0.000 2.465 141 I HA 0.535 4.709 4.170 0.007 0.000 0.291 141 I C -1.020 175.147 176.117 0.082 0.000 1.014 141 I CA -0.609 60.744 61.300 0.089 0.000 1.093 141 I CB 2.021 40.100 38.000 0.131 0.000 1.267 141 I HN 0.341 nan 8.210 nan 0.000 0.431 142 L N 5.167 126.428 121.223 0.064 0.000 2.408 142 L HA 0.621 4.965 4.340 0.007 0.000 0.268 142 L C -1.049 175.771 176.870 -0.084 0.000 0.986 142 L CA -0.062 54.786 54.840 0.013 0.000 0.820 142 L CB 2.315 44.399 42.059 0.042 0.000 1.303 142 L HN 0.598 nan 8.230 nan 0.000 0.411 143 T N 4.508 118.944 114.554 -0.196 0.000 2.893 143 T HA 0.569 4.923 4.350 0.007 0.000 0.291 143 T C -0.644 173.897 174.700 -0.266 0.000 1.028 143 T CA -0.576 61.282 62.100 -0.403 0.000 0.995 143 T CB 1.123 69.356 68.868 -1.059 0.000 1.051 143 T HN 0.339 nan 8.240 nan 0.000 0.470 144 I N 5.582 126.011 120.570 -0.236 0.000 2.291 144 I HA 0.246 4.420 4.170 0.007 0.000 0.290 144 I C 1.600 177.614 176.117 -0.171 0.000 1.050 144 I CA -0.261 60.947 61.300 -0.153 0.000 1.245 144 I CB 0.062 37.999 38.000 -0.106 0.000 1.405 144 I HN 0.879 nan 8.210 nan 0.000 0.478 145 T N 2.517 116.981 114.554 -0.150 0.000 3.685 145 T HA 0.511 4.865 4.350 0.007 0.000 0.215 145 T C 0.503 175.133 174.700 -0.117 0.000 0.797 145 T CA -0.294 61.711 62.100 -0.159 0.000 1.962 145 T CB 1.074 69.858 68.868 -0.140 0.000 2.541 145 T HN 0.515 nan 8.240 nan 0.000 0.359 146 S N -1.972 113.667 115.700 -0.102 0.000 2.622 146 S HA 0.290 4.764 4.470 0.007 0.000 0.275 146 S C 0.276 174.855 174.600 -0.036 0.000 1.112 146 S CA -0.585 57.585 58.200 -0.049 0.000 0.837 146 S CB 0.542 63.714 63.200 -0.047 0.000 1.082 146 S HN 0.569 nan 8.310 nan 0.000 0.456 147 M N 2.252 121.856 119.600 0.007 0.000 2.460 147 M HA 0.003 4.487 4.480 0.007 0.000 0.263 147 M C 2.181 178.486 176.300 0.009 0.000 1.071 147 M CA 1.454 56.760 55.300 0.010 0.000 1.096 147 M CB -0.629 31.986 32.600 0.024 0.000 1.408 147 M HN 0.793 nan 8.290 nan 0.000 0.463 148 A N 0.601 123.434 122.820 0.021 0.000 2.024 148 A HA -0.079 4.245 4.320 0.007 0.000 0.220 148 A C 2.306 179.862 177.584 -0.046 0.000 1.164 148 A CA 1.757 53.808 52.037 0.023 0.000 0.643 148 A CB -0.702 18.350 19.000 0.086 0.000 0.806 148 A HN 0.514 nan 8.150 nan 0.000 0.451 149 A N -1.072 121.696 122.820 -0.087 0.000 2.178 149 A HA -0.084 4.240 4.320 0.007 0.000 0.218 149 A C 1.800 179.362 177.584 -0.036 0.000 1.157 149 A CA 1.601 53.589 52.037 -0.081 0.000 0.689 149 A CB -0.237 18.711 19.000 -0.086 0.000 0.787 149 A HN 0.652 nan 8.150 nan 0.000 0.465 150 E N -1.159 119.029 120.200 -0.019 0.000 2.441 150 E HA 0.051 4.405 4.350 0.007 0.000 0.212 150 E C -0.326 176.274 176.600 -0.000 0.000 0.840 150 E CA -0.441 55.955 56.400 -0.007 0.000 1.143 150 E CB 0.198 29.896 29.700 -0.002 0.000 1.153 150 E HN 0.449 nan 8.360 nan 0.000 0.539 151 N N 2.110 120.813 118.700 0.005 0.000 2.399 151 N HA 0.132 4.876 4.740 0.007 0.000 0.250 151 N C -0.615 174.905 175.510 0.016 0.000 1.272 151 N CA 0.486 53.543 53.050 0.011 0.000 0.928 151 N CB 0.657 39.157 38.487 0.022 0.000 1.158 151 N HN -0.049 nan 8.380 nan 0.000 0.463 152 K N 1.088 121.497 120.400 0.015 0.000 2.507 152 K HA 0.515 4.840 4.320 0.007 0.000 0.251 152 K C -0.734 175.878 176.600 0.020 0.000 0.943 152 K CA -0.827 55.473 56.287 0.021 0.000 0.794 152 K CB 1.841 34.348 32.500 0.012 0.000 1.188 152 K HN 0.377 nan 8.250 nan 0.000 0.428 153 N N 1.587 120.306 118.700 0.033 0.000 3.179 153 N HA 0.366 5.110 4.740 0.007 0.000 0.250 153 N C -1.468 174.067 175.510 0.043 0.000 1.507 153 N CA -0.684 52.383 53.050 0.029 0.000 0.883 153 N CB 1.506 40.009 38.487 0.027 0.000 1.435 153 N HN 0.592 nan 8.380 nan 0.000 0.532 154 I N 1.438 122.030 120.570 0.037 0.000 2.823 154 I HA 0.138 4.312 4.170 0.007 0.000 0.290 154 I C 0.204 176.360 176.117 0.064 0.000 1.091 154 I CA 0.101 61.429 61.300 0.047 0.000 1.365 154 I CB 0.225 38.243 38.000 0.030 0.000 1.427 154 I HN 0.587 nan 8.210 nan 0.000 0.583 155 N N 5.222 123.975 118.700 0.090 0.000 2.725 155 N HA -0.185 4.559 4.740 0.007 0.000 0.249 155 N C -0.188 175.383 175.510 0.101 0.000 1.103 155 N CA 0.801 53.910 53.050 0.098 0.000 0.707 155 N CB -0.672 37.854 38.487 0.064 0.000 1.043 155 N HN 0.535 nan 8.380 nan 0.000 0.553 156 M N -1.419 118.257 119.600 0.125 0.000 2.327 156 M HA 0.097 4.581 4.480 0.007 0.000 0.365 156 M C 1.852 178.250 176.300 0.164 0.000 0.992 156 M CA 0.604 55.987 55.300 0.139 0.000 0.985 156 M CB -0.421 32.254 32.600 0.124 0.000 1.673 156 M HN 0.223 nan 8.290 nan 0.000 0.586 157 T N -0.394 114.284 114.554 0.206 0.000 2.597 157 T HA -0.186 4.168 4.350 0.007 0.000 0.267 157 T C 1.963 176.806 174.700 0.239 0.000 1.053 157 T CA 2.561 64.826 62.100 0.275 0.000 1.165 157 T CB -0.707 68.401 68.868 0.399 0.000 0.863 157 T HN 0.403 nan 8.240 nan 0.000 0.427 158 S N 0.933 116.723 115.700 0.151 0.000 2.345 158 S HA -0.123 4.351 4.470 0.007 0.000 0.220 158 S C 1.968 176.449 174.600 -0.197 0.000 1.031 158 S CA 1.070 59.136 58.200 -0.222 0.000 0.996 158 S CB -1.207 61.873 63.200 -0.199 0.000 0.882 158 S HN 0.560 nan 8.310 nan 0.000 0.445 159 Y N 2.879 123.083 120.300 -0.160 0.000 2.114 159 Y HA 0.021 4.575 4.550 0.007 0.000 0.284 159 Y C 2.797 178.603 175.900 -0.156 0.000 1.143 159 Y CA 1.071 59.073 58.100 -0.164 0.000 1.135 159 Y CB -1.111 37.294 38.460 -0.092 0.000 0.980 159 Y HN 0.316 nan 8.280 nan 0.000 0.499 160 A N -0.499 122.285 122.820 -0.059 0.000 1.902 160 A HA -0.196 4.128 4.320 0.007 0.000 0.217 160 A C 2.450 179.944 177.584 -0.150 0.000 1.181 160 A CA 2.372 54.340 52.037 -0.115 0.000 0.623 160 A CB -1.330 17.683 19.000 0.022 0.000 0.818 160 A HN 0.595 nan 8.150 nan 0.000 0.443 161 S N 0.350 115.997 115.700 -0.088 0.000 2.387 161 S HA -0.153 4.321 4.470 0.007 0.000 0.226 161 S C 2.120 176.594 174.600 -0.210 0.000 1.026 161 S CA 1.601 59.782 58.200 -0.030 0.000 0.972 161 S CB -0.849 62.463 63.200 0.186 0.000 0.814 161 S HN 0.897 nan 8.310 nan 0.000 0.477 162 S N 2.138 117.484 115.700 -0.591 0.000 2.383 162 S HA 0.046 4.520 4.470 0.007 0.000 0.227 162 S C 1.856 176.128 174.600 -0.548 0.000 1.026 162 S CA 0.467 58.061 58.200 -1.011 0.000 0.981 162 S CB -0.397 61.976 63.200 -1.379 0.000 0.818 162 S HN 0.310 nan 8.310 nan 0.000 0.472 163 K N 1.909 122.014 120.400 -0.490 0.000 2.148 163 K HA 0.242 4.566 4.320 0.007 0.000 0.204 163 K C 2.426 178.900 176.600 -0.209 0.000 1.050 163 K CA 1.158 57.218 56.287 -0.380 0.000 0.942 163 K CB -1.002 31.201 32.500 -0.496 0.000 0.724 163 K HN 0.516 nan 8.250 nan 0.000 0.446 164 A N 1.393 124.113 122.820 -0.167 0.000 1.930 164 A HA -0.053 4.271 4.320 0.007 0.000 0.217 164 A C 2.381 179.961 177.584 -0.007 0.000 1.175 164 A CA 1.848 53.845 52.037 -0.065 0.000 0.627 164 A CB -0.447 18.527 19.000 -0.043 0.000 0.815 164 A HN 0.275 nan 8.150 nan 0.000 0.443 165 A N -0.081 122.720 122.820 -0.031 0.000 1.898 165 A HA 0.204 4.529 4.320 0.007 0.000 0.216 165 A C 2.498 180.125 177.584 0.072 0.000 1.181 165 A CA 1.912 53.974 52.037 0.041 0.000 0.620 165 A CB -0.990 18.028 19.000 0.030 0.000 0.819 165 A HN 1.012 nan 8.150 nan 0.000 0.442 166 A N -0.551 122.281 122.820 0.020 0.000 1.902 166 A HA -0.076 4.248 4.320 0.007 0.000 0.217 166 A C 2.441 180.111 177.584 0.143 0.000 1.181 166 A CA 2.103 54.218 52.037 0.130 0.000 0.623 166 A CB -0.832 18.166 19.000 -0.004 0.000 0.818 166 A HN 0.442 nan 8.150 nan 0.000 0.443 167 S N -1.432 114.305 115.700 0.061 0.000 2.368 167 S HA -0.151 4.323 4.470 0.007 0.000 0.224 167 S C 1.955 176.641 174.600 0.143 0.000 1.029 167 S CA 1.546 59.792 58.200 0.077 0.000 0.988 167 S CB -0.448 62.777 63.200 0.042 0.000 0.838 167 S HN 0.801 nan 8.310 nan 0.000 0.462 168 H N 0.957 120.058 119.070 0.052 0.000 2.462 168 H HA 0.225 4.785 4.556 0.007 0.000 0.292 168 H C 1.883 177.261 175.328 0.084 0.000 1.049 168 H CA 0.777 56.860 56.048 0.058 0.000 1.334 168 H CB -0.276 29.508 29.762 0.036 0.000 1.404 168 H HN 0.217 nan 8.280 nan 0.000 0.544 169 L N -0.675 120.607 121.223 0.098 0.000 2.046 169 L HA -0.174 4.170 4.340 0.007 0.000 0.208 169 L C 2.055 178.985 176.870 0.100 0.000 1.077 169 L CA 1.000 55.889 54.840 0.080 0.000 0.747 169 L CB -0.240 41.915 42.059 0.161 0.000 0.896 169 L HN 0.206 nan 8.230 nan 0.000 0.432 170 V N 0.173 120.193 119.914 0.176 0.000 2.255 170 V HA -0.331 3.793 4.120 0.007 0.000 0.247 170 V C 2.563 178.699 176.094 0.069 0.000 1.051 170 V CA 2.031 64.431 62.300 0.167 0.000 1.018 170 V CB -0.662 31.248 31.823 0.146 0.000 0.641 170 V HN 0.500 nan 8.190 nan 0.000 0.445 171 R N 0.207 120.709 120.500 0.003 0.000 2.120 171 R HA -0.123 4.221 4.340 0.007 0.000 0.234 171 R C 2.035 178.368 176.300 0.055 0.000 1.123 171 R CA 1.529 57.625 56.100 -0.006 0.000 0.975 171 R CB -0.436 29.822 30.300 -0.070 0.000 0.866 171 R HN 0.603 nan 8.270 nan 0.000 0.446 172 N N 0.351 119.027 118.700 -0.039 0.000 2.336 172 N HA 0.016 4.760 4.740 0.007 0.000 0.177 172 N C 1.814 177.409 175.510 0.142 0.000 1.018 172 N CA 0.668 53.742 53.050 0.040 0.000 0.878 172 N CB 0.062 38.488 38.487 -0.101 0.000 0.997 172 N HN 0.154 nan 8.380 nan 0.000 0.433 173 M N 1.163 120.822 119.600 0.098 0.000 2.202 173 M HA -0.104 4.380 4.480 0.007 0.000 0.262 173 M C 2.200 178.549 176.300 0.083 0.000 1.063 173 M CA 1.028 56.389 55.300 0.101 0.000 1.097 173 M CB -0.117 32.532 32.600 0.082 0.000 1.382 173 M HN 0.127 nan 8.290 nan 0.000 0.413 174 A N -0.181 122.676 122.820 0.062 0.000 1.948 174 A HA -0.204 4.120 4.320 0.007 0.000 0.220 174 A C 1.785 179.295 177.584 -0.124 0.000 1.177 174 A CA 1.649 53.657 52.037 -0.048 0.000 0.636 174 A CB -0.974 17.961 19.000 -0.109 0.000 0.815 174 A HN 0.460 nan 8.150 nan 0.000 0.449 175 F N 0.239 120.174 119.950 -0.025 0.000 2.128 175 F HA -0.091 4.439 4.527 0.005 0.000 0.295 175 F C 2.080 177.877 175.800 -0.006 0.000 1.100 175 F CA 1.887 59.876 58.000 -0.018 0.000 1.260 175 F CB -0.437 38.551 39.000 -0.020 0.000 1.009 175 F HN 0.231 nan 8.300 nan 0.000 0.476 176 D N 0.076 120.585 120.400 0.180 0.000 2.117 176 D HA -0.134 4.510 4.640 0.007 0.000 0.198 176 D C 2.153 178.483 176.300 0.051 0.000 0.982 176 D CA 1.191 55.255 54.000 0.107 0.000 0.828 176 D CB -0.309 40.550 40.800 0.100 0.000 0.967 176 D HN 0.203 nan 8.370 nan 0.000 0.464 177 L N 0.049 121.288 121.223 0.027 0.000 2.418 177 L HA 0.171 4.515 4.340 0.007 0.000 0.218 177 L C 2.406 179.264 176.870 -0.021 0.000 1.125 177 L CA 0.453 55.291 54.840 -0.003 0.000 0.835 177 L CB -0.412 41.641 42.059 -0.009 0.000 0.953 177 L HN 0.100 nan 8.230 nan 0.000 0.454 178 G N 0.308 109.082 108.800 -0.044 0.000 2.450 178 G HA2 -0.235 3.729 3.960 0.007 0.000 0.220 178 G HA3 -0.235 3.729 3.960 0.007 0.000 0.220 178 G C 1.375 176.256 174.900 -0.033 0.000 1.130 178 G CA 0.444 45.501 45.100 -0.072 0.000 0.760 178 G HN 0.429 nan 8.290 nan 0.000 0.557 179 E N 0.383 120.577 120.200 -0.009 0.000 2.204 179 E HA -0.075 4.279 4.350 0.007 0.000 0.195 179 E C 1.744 178.345 176.600 0.001 0.000 0.990 179 E CA 0.673 57.076 56.400 0.005 0.000 0.821 179 E CB 0.051 29.764 29.700 0.021 0.000 0.750 179 E HN 0.290 nan 8.360 nan 0.000 0.477 180 K N 0.537 120.934 120.400 -0.005 0.000 2.417 180 K HA 0.035 4.359 4.320 0.007 0.000 0.196 180 K C 0.255 176.849 176.600 -0.011 0.000 1.023 180 K CA -0.014 56.268 56.287 -0.008 0.000 1.122 180 K CB -0.155 32.338 32.500 -0.012 0.000 0.850 180 K HN 0.168 nan 8.250 nan 0.000 0.521 181 N N 0.936 119.629 118.700 -0.012 0.000 2.780 181 N HA -0.175 4.570 4.740 0.007 0.000 0.248 181 N C -1.116 174.384 175.510 -0.017 0.000 1.102 181 N CA 0.081 53.124 53.050 -0.011 0.000 0.697 181 N CB -0.817 37.666 38.487 -0.005 0.000 1.028 181 N HN 0.202 nan 8.380 nan 0.000 0.554 182 I N 1.418 121.974 120.570 -0.023 0.000 2.404 182 I HA 0.364 4.538 4.170 0.007 0.000 0.293 182 I C 0.553 176.650 176.117 -0.034 0.000 0.992 182 I CA -0.652 60.634 61.300 -0.024 0.000 1.149 182 I CB 1.646 39.635 38.000 -0.019 0.000 1.315 182 I HN -0.001 nan 8.210 nan 0.000 0.446 183 R N 4.633 125.113 120.500 -0.032 0.000 2.486 183 R HA 0.748 5.092 4.340 0.007 0.000 0.286 183 R C -1.197 175.092 176.300 -0.018 0.000 0.999 183 R CA -0.789 55.283 56.100 -0.046 0.000 0.993 183 R CB 2.107 32.374 30.300 -0.055 0.000 1.084 183 R HN 0.336 nan 8.270 nan 0.000 0.487 184 V N 2.432 122.336 119.914 -0.016 0.000 2.623 184 V HA 0.388 4.512 4.120 0.007 0.000 0.304 184 V C -0.761 175.348 176.094 0.025 0.000 1.054 184 V CA -0.913 61.407 62.300 0.035 0.000 0.882 184 V CB 1.851 33.716 31.823 0.070 0.000 1.002 184 V HN 0.876 nan 8.190 nan 0.000 0.424 185 N N 1.450 120.171 118.700 0.034 0.000 2.774 185 N HA 0.883 5.627 4.740 0.007 0.000 0.264 185 N C -0.392 175.125 175.510 0.011 0.000 1.415 185 N CA -0.548 52.514 53.050 0.019 0.000 0.815 185 N CB 2.343 40.834 38.487 0.006 0.000 1.514 185 N HN 0.929 nan 8.380 nan 0.000 0.523 186 G N -0.382 108.418 108.800 0.000 0.000 2.672 186 G HA2 0.751 4.715 3.960 0.007 0.000 0.292 186 G HA3 0.751 4.715 3.960 0.007 0.000 0.292 186 G C -1.571 173.321 174.900 -0.014 0.000 1.375 186 G CA -0.417 44.662 45.100 -0.035 0.000 0.890 186 G HN 0.413 nan 8.290 nan 0.000 0.476 187 I N 0.616 121.168 120.570 -0.030 0.000 2.498 187 I HA 0.551 4.725 4.170 0.007 0.000 0.290 187 I C 0.114 176.216 176.117 -0.025 0.000 1.032 187 I CA -0.976 60.320 61.300 -0.007 0.000 1.073 187 I CB 2.404 40.407 38.000 0.005 0.000 1.251 187 I HN 0.576 nan 8.210 nan 0.000 0.426 188 A N 8.069 130.883 122.820 -0.011 0.000 2.394 188 A HA 0.710 5.034 4.320 0.007 0.000 0.333 188 A C -2.666 174.918 177.584 0.000 0.000 1.397 188 A CA -1.533 50.495 52.037 -0.015 0.000 0.884 188 A CB -0.131 18.861 19.000 -0.013 0.000 1.147 188 A HN 0.295 nan 8.150 nan 0.000 0.505 189 P HA 0.366 nan 4.420 nan 0.000 0.277 189 P C 0.798 178.111 177.300 0.021 0.000 1.240 189 P CA 0.091 63.198 63.100 0.012 0.000 0.798 189 P CB 1.372 33.078 31.700 0.010 0.000 0.979 190 G N 0.679 109.492 108.800 0.021 0.000 2.714 190 G HA2 0.478 4.442 3.960 0.007 0.000 0.197 190 G HA3 0.478 4.442 3.960 0.007 0.000 0.197 190 G C -0.649 174.265 174.900 0.024 0.000 1.449 190 G CA -0.528 44.588 45.100 0.026 0.000 1.065 190 G HN 0.574 nan 8.290 nan 0.000 0.575 191 A N -0.064 122.770 122.820 0.022 0.000 2.476 191 A HA 0.479 4.803 4.320 0.007 0.000 0.275 191 A C -0.279 177.311 177.584 0.009 0.000 1.133 191 A CA 0.104 52.150 52.037 0.014 0.000 0.797 191 A CB -0.457 18.551 19.000 0.014 0.000 1.081 191 A HN 0.305 nan 8.150 nan 0.000 0.510 192 I N 3.714 124.287 120.570 0.006 0.000 2.378 192 I HA 0.157 4.331 4.170 0.007 0.000 0.291 192 I C 0.019 176.134 176.117 -0.003 0.000 0.992 192 I CA -1.050 60.252 61.300 0.002 0.000 1.154 192 I CB 1.519 39.520 38.000 0.003 0.000 1.315 192 I HN 0.381 nan 8.210 nan 0.000 0.448 193 L N 7.086 128.308 121.223 -0.003 0.000 2.617 193 L HA 0.110 4.454 4.340 0.007 0.000 0.282 193 L C 0.662 177.527 176.870 -0.008 0.000 1.174 193 L CA 0.780 55.616 54.840 -0.006 0.000 1.016 193 L CB -1.226 40.831 42.059 -0.004 0.000 1.337 193 L HN 0.839 nan 8.230 nan 0.000 0.460 194 T N -1.876 112.670 114.554 -0.012 0.000 2.831 194 T HA 0.368 4.722 4.350 0.007 0.000 0.287 194 T C 0.821 175.509 174.700 -0.019 0.000 1.070 194 T CA -0.806 61.285 62.100 -0.015 0.000 1.010 194 T CB 1.609 70.467 68.868 -0.016 0.000 1.264 194 T HN 0.275 nan 8.240 nan 0.000 0.532 195 D N 0.259 120.646 120.400 -0.021 0.000 2.178 195 D HA -0.039 4.605 4.640 0.007 0.000 0.201 195 D C 2.263 178.546 176.300 -0.029 0.000 0.980 195 D CA 1.472 55.458 54.000 -0.024 0.000 0.842 195 D CB -0.458 40.327 40.800 -0.025 0.000 0.948 195 D HN 0.691 nan 8.370 nan 0.000 0.472 196 A N 1.111 123.912 122.820 -0.031 0.000 1.877 196 A HA -0.164 4.161 4.320 0.007 0.000 0.216 196 A C 2.195 179.750 177.584 -0.049 0.000 1.186 196 A CA 1.056 53.067 52.037 -0.043 0.000 0.620 196 A CB -0.758 18.216 19.000 -0.043 0.000 0.822 196 A HN 0.242 nan 8.150 nan 0.000 0.443 197 L N -0.315 120.884 121.223 -0.039 0.000 2.046 197 L HA -0.085 4.259 4.340 0.007 0.000 0.208 197 L C 2.093 178.943 176.870 -0.033 0.000 1.077 197 L CA 2.263 57.080 54.840 -0.038 0.000 0.747 197 L CB -0.501 41.544 42.059 -0.024 0.000 0.896 197 L HN 0.317 nan 8.230 nan 0.000 0.432 198 K N -0.555 119.829 120.400 -0.027 0.000 2.280 198 K HA -0.091 4.233 4.320 0.007 0.000 0.202 198 K C 2.040 178.624 176.600 -0.026 0.000 1.047 198 K CA 1.240 57.513 56.287 -0.024 0.000 0.942 198 K CB -0.219 32.269 32.500 -0.020 0.000 0.739 198 K HN 0.603 nan 8.250 nan 0.000 0.457 199 S N -0.736 114.945 115.700 -0.033 0.000 2.527 199 S HA -0.009 4.465 4.470 0.007 0.000 0.222 199 S C 1.628 176.206 174.600 -0.036 0.000 0.985 199 S CA 0.447 58.627 58.200 -0.033 0.000 0.921 199 S CB 0.597 63.774 63.200 -0.038 0.000 0.772 199 S HN 0.101 nan 8.310 nan 0.000 0.529 200 V N -0.031 119.858 119.914 -0.041 0.000 3.451 200 V HA 0.520 4.644 4.120 0.007 0.000 0.288 200 V C 0.139 176.215 176.094 -0.029 0.000 1.502 200 V CA -0.485 61.790 62.300 -0.041 0.000 1.026 200 V CB 0.449 32.234 31.823 -0.062 0.000 0.840 200 V HN 0.599 nan 8.190 nan 0.000 0.437 201 I N 0.650 121.205 120.570 -0.025 0.000 2.532 201 I HA 0.464 4.638 4.170 0.007 0.000 0.292 201 I C 0.037 176.146 176.117 -0.013 0.000 1.014 201 I CA 0.412 61.702 61.300 -0.017 0.000 1.340 201 I CB 1.761 39.752 38.000 -0.015 0.000 1.422 201 I HN 0.178 nan 8.210 nan 0.000 0.528 202 T N 6.813 121.362 114.554 -0.008 0.000 2.906 202 T HA 0.463 4.818 4.350 0.007 0.000 0.295 202 T C -1.891 172.806 174.700 -0.005 0.000 1.061 202 T CA -1.806 60.290 62.100 -0.007 0.000 1.000 202 T CB 1.809 70.674 68.868 -0.005 0.000 1.103 202 T HN 0.451 nan 8.240 nan 0.000 0.486 203 P HA -0.136 nan 4.420 nan 0.000 0.218 203 P C 0.629 177.925 177.300 -0.006 0.000 1.146 203 P CA 1.362 64.458 63.100 -0.007 0.000 0.820 203 P CB 0.370 32.065 31.700 -0.007 0.000 0.778 204 E N -0.210 119.987 120.200 -0.004 0.000 2.072 204 E HA -0.058 4.296 4.350 0.007 0.000 0.190 204 E C 2.263 178.864 176.600 0.002 0.000 0.982 204 E CA 0.785 57.184 56.400 -0.002 0.000 0.803 204 E CB -0.804 28.896 29.700 0.001 0.000 0.755 204 E HN 0.278 nan 8.360 nan 0.000 0.453 205 I N 0.976 121.549 120.570 0.004 0.000 2.252 205 I HA -0.244 3.930 4.170 0.007 0.000 0.245 205 I C 2.566 178.688 176.117 0.009 0.000 1.102 205 I CA 1.174 62.480 61.300 0.011 0.000 1.385 205 I CB -0.201 37.804 38.000 0.007 0.000 1.064 205 I HN 0.169 nan 8.210 nan 0.000 0.414 206 E N 0.683 120.884 120.200 0.000 0.000 2.058 206 E HA -0.283 4.072 4.350 0.007 0.000 0.194 206 E C 2.213 178.806 176.600 -0.012 0.000 0.997 206 E CA 1.291 57.688 56.400 -0.003 0.000 0.801 206 E CB 0.101 29.797 29.700 -0.007 0.000 0.746 206 E HN 0.388 nan 8.360 nan 0.000 0.450 207 Q N 0.607 120.396 119.800 -0.018 0.000 2.124 207 Q HA -0.177 4.167 4.340 0.007 0.000 0.202 207 Q C 2.004 177.968 176.000 -0.060 0.000 0.977 207 Q CA 1.267 57.050 55.803 -0.035 0.000 0.850 207 Q CB -0.337 28.383 28.738 -0.030 0.000 0.901 207 Q HN 0.283 nan 8.270 nan 0.000 0.429 208 K N 0.212 120.590 120.400 -0.036 0.000 2.025 208 K HA -0.070 4.254 4.320 0.007 0.000 0.207 208 K C 2.160 178.741 176.600 -0.032 0.000 1.049 208 K CA 0.956 57.218 56.287 -0.042 0.000 0.933 208 K CB -0.027 32.510 32.500 0.062 0.000 0.714 208 K HN 0.140 nan 8.250 nan 0.000 0.438 209 M N 0.966 120.584 119.600 0.030 0.000 2.073 209 M HA -0.230 4.255 4.480 0.007 0.000 0.258 209 M C 2.276 178.581 176.300 0.009 0.000 1.070 209 M CA 1.726 57.059 55.300 0.055 0.000 1.103 209 M CB -0.458 32.164 32.600 0.036 0.000 1.321 209 M HN 0.157 nan 8.290 nan 0.000 0.405 210 L N 0.156 121.360 121.223 -0.032 0.000 2.083 210 L HA -0.237 4.107 4.340 0.007 0.000 0.209 210 L C 2.708 179.522 176.870 -0.093 0.000 1.083 210 L CA 1.427 56.241 54.840 -0.044 0.000 0.752 210 L CB -0.874 41.161 42.059 -0.040 0.000 0.899 210 L HN 0.489 nan 8.230 nan 0.000 0.433 211 Q N -1.190 118.491 119.800 -0.199 0.000 2.500 211 Q HA -0.155 4.189 4.340 0.007 0.000 0.213 211 Q C 0.894 176.667 176.000 -0.379 0.000 0.974 211 Q CA 1.056 56.678 55.803 -0.302 0.000 0.918 211 Q CB -0.137 28.379 28.738 -0.371 0.000 0.980 211 Q HN 0.577 nan 8.270 nan 0.000 0.505 212 H N 0.189 119.260 119.070 0.002 0.000 2.592 212 H HA 0.278 4.838 4.556 0.007 0.000 0.279 212 H C -0.325 175.005 175.328 0.003 0.000 1.089 212 H CA 0.030 56.080 56.048 0.003 0.000 1.150 212 H CB 0.984 30.748 29.762 0.004 0.000 1.575 212 H HN 0.071 nan 8.280 nan 0.000 0.547 213 T N 2.600 117.191 114.554 0.062 0.000 2.842 213 T HA 0.176 4.530 4.350 0.007 0.000 0.308 213 T C -1.723 172.990 174.700 0.021 0.000 1.041 213 T CA -1.319 60.806 62.100 0.042 0.000 0.964 213 T CB 2.503 71.388 68.868 0.029 0.000 0.972 213 T HN -0.013 nan 8.240 nan 0.000 0.460 214 P HA -0.042 nan 4.420 nan 0.000 0.215 214 P C 0.414 177.719 177.300 0.007 0.000 1.163 214 P CA 0.778 63.886 63.100 0.015 0.000 0.894 214 P CB 0.095 31.805 31.700 0.017 0.000 0.791 215 I N 0.432 121.007 120.570 0.008 0.000 2.227 215 I HA 0.081 4.255 4.170 0.007 0.000 0.297 215 I C 0.835 176.953 176.117 0.002 0.000 1.173 215 I CA -0.691 60.611 61.300 0.003 0.000 1.356 215 I CB -1.346 36.656 38.000 0.004 0.000 1.485 215 I HN -0.071 nan 8.210 nan 0.000 0.604 216 R N 7.436 127.935 120.500 -0.002 0.000 2.842 216 R HA 0.049 4.393 4.340 0.007 0.000 0.260 216 R C -0.025 176.271 176.300 -0.005 0.000 1.495 216 R CA 0.318 56.414 56.100 -0.006 0.000 1.024 216 R CB -0.207 30.085 30.300 -0.012 0.000 1.147 216 R HN 0.717 nan 8.270 nan 0.000 0.553 217 R N 0.952 121.450 120.500 -0.002 0.000 2.828 217 R HA 0.201 4.545 4.340 0.007 0.000 0.280 217 R C -1.944 174.357 176.300 0.002 0.000 1.020 217 R CA -1.102 54.998 56.100 -0.002 0.000 0.855 217 R CB 0.307 30.607 30.300 -0.001 0.000 1.278 217 R HN 0.051 nan 8.270 nan 0.000 0.495 218 L N 1.161 122.385 121.223 0.002 0.000 2.399 218 L HA 0.585 4.929 4.340 0.007 0.000 0.266 218 L C 1.010 177.883 176.870 0.005 0.000 1.114 218 L CA 0.502 55.344 54.840 0.004 0.000 0.804 218 L CB 1.359 43.419 42.059 0.002 0.000 1.146 218 L HN 0.887 nan 8.230 nan 0.000 0.451 219 G N 1.238 110.042 108.800 0.007 0.000 2.634 219 G HA2 0.416 4.380 3.960 0.007 0.000 0.255 219 G HA3 0.416 4.380 3.960 0.007 0.000 0.255 219 G C -0.595 174.309 174.900 0.006 0.000 1.205 219 G CA -0.307 44.798 45.100 0.008 0.000 0.884 219 G HN 0.473 nan 8.290 nan 0.000 0.549 220 Q N -0.247 119.557 119.800 0.007 0.000 2.423 220 Q HA 0.266 4.610 4.340 0.007 0.000 0.278 220 Q C -1.959 174.045 176.000 0.007 0.000 1.097 220 Q CA -1.811 53.995 55.803 0.006 0.000 0.809 220 Q CB 2.321 31.064 28.738 0.008 0.000 1.391 220 Q HN 0.147 nan 8.270 nan 0.000 0.428 221 P HA -0.217 nan 4.420 nan 0.000 0.217 221 P C 1.140 178.444 177.300 0.007 0.000 1.148 221 P CA 1.440 64.541 63.100 0.001 0.000 0.828 221 P CB 0.530 32.228 31.700 -0.002 0.000 0.783 222 Q N -0.094 119.715 119.800 0.014 0.000 2.170 222 Q HA -0.171 4.173 4.340 0.007 0.000 0.203 222 Q C 1.643 177.662 176.000 0.031 0.000 0.976 222 Q CA 1.632 57.450 55.803 0.025 0.000 0.858 222 Q CB -1.043 27.710 28.738 0.026 0.000 0.907 222 Q HN 0.222 nan 8.270 nan 0.000 0.433 223 D N -0.385 120.030 120.400 0.024 0.000 2.144 223 D HA -0.150 4.494 4.640 0.007 0.000 0.199 223 D C 1.577 177.897 176.300 0.034 0.000 0.984 223 D CA 1.020 55.036 54.000 0.026 0.000 0.834 223 D CB 0.061 40.872 40.800 0.018 0.000 0.955 223 D HN 0.313 nan 8.370 nan 0.000 0.465 224 I N 1.122 121.708 120.570 0.026 0.000 2.406 224 I HA -0.089 4.085 4.170 0.007 0.000 0.249 224 I C 2.550 178.691 176.117 0.040 0.000 1.122 224 I CA 0.397 61.713 61.300 0.026 0.000 1.431 224 I CB -1.378 36.624 38.000 0.004 0.000 1.087 224 I HN -0.148 nan 8.210 nan 0.000 0.424 225 A N 1.358 124.199 122.820 0.035 0.000 1.933 225 A HA -0.201 4.123 4.320 0.007 0.000 0.218 225 A C 2.092 179.759 177.584 0.139 0.000 1.175 225 A CA 1.671 53.742 52.037 0.057 0.000 0.628 225 A CB -0.641 18.382 19.000 0.038 0.000 0.814 225 A HN 0.397 nan 8.150 nan 0.000 0.444 226 N N 0.577 119.345 118.700 0.114 0.000 2.084 226 N HA -0.101 4.643 4.740 0.007 0.000 0.190 226 N C 1.905 177.518 175.510 0.172 0.000 1.030 226 N CA 1.681 54.810 53.050 0.132 0.000 0.849 226 N CB -0.644 37.894 38.487 0.085 0.000 1.012 226 N HN 0.455 nan 8.380 nan 0.000 0.423 227 A N 0.888 123.796 122.820 0.146 0.000 1.902 227 A HA 0.050 4.374 4.320 0.007 0.000 0.217 227 A C 2.347 180.071 177.584 0.233 0.000 1.181 227 A CA 1.887 54.034 52.037 0.183 0.000 0.623 227 A CB -0.829 18.243 19.000 0.120 0.000 0.818 227 A HN 0.316 nan 8.150 nan 0.000 0.443 228 A N -0.415 122.527 122.820 0.203 0.000 1.902 228 A HA -0.044 4.280 4.320 0.007 0.000 0.217 228 A C 2.128 179.944 177.584 0.386 0.000 1.181 228 A CA 1.746 53.935 52.037 0.253 0.000 0.623 228 A CB -0.649 18.452 19.000 0.168 0.000 0.818 228 A HN 0.680 nan 8.150 nan 0.000 0.443 229 L N -1.315 120.157 121.223 0.415 0.000 1.989 229 L HA -0.142 4.202 4.340 0.007 0.000 0.211 229 L C 2.220 179.142 176.870 0.088 0.000 1.071 229 L CA 2.535 57.506 54.840 0.218 0.000 0.749 229 L CB -0.892 41.284 42.059 0.196 0.000 0.890 229 L HN 0.444 nan 8.230 nan 0.000 0.431 230 F N -0.144 119.839 119.950 0.055 0.000 2.069 230 F HA -0.248 4.283 4.527 0.007 0.000 0.298 230 F C 2.124 177.940 175.800 0.026 0.000 1.113 230 F CA 2.033 60.052 58.000 0.031 0.000 1.214 230 F CB -0.593 38.434 39.000 0.044 0.000 0.978 230 F HN 0.070 nan 8.300 nan 0.000 0.474 231 L N -0.641 120.487 121.223 -0.158 0.000 2.127 231 L HA -0.276 4.068 4.340 0.007 0.000 0.211 231 L C 2.212 178.959 176.870 -0.205 0.000 1.089 231 L CA 1.119 55.816 54.840 -0.238 0.000 0.757 231 L CB -0.779 41.287 42.059 0.011 0.000 0.899 231 L HN 0.297 nan 8.230 nan 0.000 0.434 232 C N -0.973 118.255 119.300 -0.119 0.000 2.697 232 C HA 0.110 4.574 4.460 0.007 0.000 0.267 232 C C 1.690 176.554 174.990 -0.209 0.000 1.278 232 C CA -0.368 58.578 59.018 -0.120 0.000 1.708 232 C CB -1.154 26.559 27.740 -0.044 0.000 1.860 232 C HN 0.524 nan 8.230 nan 0.000 0.589 233 S N 1.187 116.734 115.700 -0.255 0.000 2.672 233 S HA 0.361 4.836 4.470 0.007 0.000 0.276 233 S C -1.946 172.533 174.600 -0.202 0.000 1.207 233 S CA -0.752 57.313 58.200 -0.224 0.000 1.002 233 S CB 1.071 64.162 63.200 -0.181 0.000 0.998 233 S HN -0.021 nan 8.310 nan 0.000 0.542 234 P HA 0.055 nan 4.420 nan 0.000 0.222 234 P C 1.275 178.517 177.300 -0.098 0.000 1.147 234 P CA 1.383 64.419 63.100 -0.106 0.000 0.790 234 P CB -0.201 31.448 31.700 -0.085 0.000 0.780 235 A N -0.109 122.648 122.820 -0.105 0.000 2.125 235 A HA 0.050 4.374 4.320 0.007 0.000 0.219 235 A C 1.859 179.384 177.584 -0.100 0.000 1.156 235 A CA 1.560 53.579 52.037 -0.030 0.000 0.671 235 A CB -1.050 18.014 19.000 0.106 0.000 0.794 235 A HN 0.215 nan 8.150 nan 0.000 0.459 236 A N 0.082 122.706 122.820 -0.327 0.000 2.713 236 A HA 0.423 4.747 4.320 0.007 0.000 0.296 236 A C 1.608 179.111 177.584 -0.134 0.000 1.255 236 A CA 0.673 52.491 52.037 -0.365 0.000 0.955 236 A CB -0.689 17.832 19.000 -0.798 0.000 1.149 236 A HN 0.735 nan 8.150 nan 0.000 0.538 237 S N -1.952 113.723 115.700 -0.042 0.000 2.465 237 S HA -0.157 4.317 4.470 0.007 0.000 0.241 237 S C 0.856 175.548 174.600 0.153 0.000 1.000 237 S CA 0.935 59.150 58.200 0.025 0.000 0.964 237 S CB -0.374 62.840 63.200 0.024 0.000 0.763 237 S HN 0.729 nan 8.310 nan 0.000 0.512 238 W N 1.638 122.903 121.300 -0.058 0.000 2.771 238 W HA 0.546 5.209 4.660 0.004 0.000 0.412 238 W C -1.051 175.449 176.519 -0.033 0.000 0.965 238 W CA -1.074 56.246 57.345 -0.040 0.000 2.045 238 W CB 0.480 29.927 29.460 -0.021 0.000 1.176 238 W HN -0.078 nan 8.180 nan 0.000 0.634 239 V N 2.441 122.330 119.914 -0.041 0.000 2.347 239 V HA 0.577 4.702 4.120 0.007 0.000 0.280 239 V C -0.001 176.009 176.094 -0.140 0.000 1.021 239 V CA -0.408 61.831 62.300 -0.101 0.000 0.847 239 V CB 1.091 32.897 31.823 -0.029 0.000 0.990 239 V HN -0.058 nan 8.190 nan 0.000 0.444 240 S N 2.989 118.572 115.700 -0.195 0.000 2.570 240 S HA 0.683 5.157 4.470 0.007 0.000 0.270 240 S C 0.556 175.068 174.600 -0.147 0.000 1.149 240 S CA 0.375 58.478 58.200 -0.163 0.000 0.837 240 S CB 1.753 64.830 63.200 -0.206 0.000 1.124 240 S HN 1.843 nan 8.310 nan 0.000 0.465 241 G N 2.133 110.880 108.800 -0.088 0.000 2.179 241 G HA2 -0.175 3.789 3.960 0.007 0.000 0.257 241 G HA3 -0.175 3.789 3.960 0.007 0.000 0.257 241 G C -0.253 174.638 174.900 -0.016 0.000 1.010 241 G CA 0.442 45.515 45.100 -0.045 0.000 0.736 241 G HN 0.593 nan 8.290 nan 0.000 0.513 242 Q N -0.557 119.234 119.800 -0.014 0.000 2.301 242 Q HA 0.703 5.047 4.340 0.007 0.000 0.267 242 Q C 0.087 176.100 176.000 0.022 0.000 1.035 242 Q CA -0.744 55.063 55.803 0.007 0.000 0.856 242 Q CB 1.983 30.725 28.738 0.006 0.000 1.337 242 Q HN 0.256 nan 8.270 nan 0.000 0.450 243 I N 2.649 123.236 120.570 0.028 0.000 2.410 243 I HA 0.255 4.430 4.170 0.007 0.000 0.286 243 I C -0.596 175.539 176.117 0.030 0.000 1.009 243 I CA -0.857 60.457 61.300 0.024 0.000 1.111 243 I CB 1.255 39.268 38.000 0.022 0.000 1.262 243 I HN 0.415 nan 8.210 nan 0.000 0.443 244 L N 6.845 128.089 121.223 0.036 0.000 2.282 244 L HA 0.508 4.852 4.340 0.007 0.000 0.288 244 L C 0.102 176.990 176.870 0.030 0.000 1.033 244 L CA 0.336 55.203 54.840 0.044 0.000 0.807 244 L CB 1.432 43.535 42.059 0.072 0.000 1.209 244 L HN 0.527 nan 8.230 nan 0.000 0.423 245 T N 4.856 119.425 114.554 0.024 0.000 2.771 245 T HA 0.474 4.828 4.350 0.007 0.000 0.291 245 T C -0.416 174.295 174.700 0.019 0.000 0.954 245 T CA -0.288 61.823 62.100 0.018 0.000 1.045 245 T CB 0.922 69.799 68.868 0.015 0.000 0.917 245 T HN 0.364 nan 8.240 nan 0.000 0.484 246 V N 4.223 124.148 119.914 0.018 0.000 2.293 246 V HA 0.403 4.528 4.120 0.007 0.000 0.275 246 V C 0.682 176.786 176.094 0.016 0.000 1.021 246 V CA -0.479 61.831 62.300 0.018 0.000 0.815 246 V CB 0.824 32.660 31.823 0.020 0.000 1.025 246 V HN 1.091 nan 8.190 nan 0.000 0.448 247 S N 1.477 117.186 115.700 0.016 0.000 2.820 247 S HA 0.338 4.812 4.470 0.007 0.000 0.265 247 S C 1.241 175.852 174.600 0.018 0.000 1.043 247 S CA 0.431 58.642 58.200 0.018 0.000 1.245 247 S CB 0.783 63.995 63.200 0.020 0.000 1.187 247 S HN 1.633 nan 8.310 nan 0.000 0.673 248 G N 1.222 110.031 108.800 0.014 0.000 2.155 248 G HA2 0.089 4.053 3.960 0.007 0.000 0.257 248 G HA3 0.089 4.053 3.960 0.007 0.000 0.257 248 G C 1.313 176.222 174.900 0.015 0.000 0.983 248 G CA 0.579 45.686 45.100 0.013 0.000 0.676 248 G HN 1.983 nan 8.290 nan 0.000 0.528 249 G N -2.162 106.648 108.800 0.016 0.000 2.179 249 G HA2 0.200 4.165 3.960 0.007 0.000 0.260 249 G HA3 0.200 4.165 3.960 0.007 0.000 0.260 249 G C 1.377 176.291 174.900 0.024 0.000 0.977 249 G CA 1.106 46.217 45.100 0.017 0.000 0.641 249 G HN 2.170 nan 8.290 nan 0.000 0.533 250 G N -1.816 107.002 108.800 0.030 0.000 3.257 250 G HA2 0.803 4.768 3.960 0.007 0.000 0.205 250 G HA3 0.803 4.768 3.960 0.007 0.000 0.205 250 G C -1.048 173.875 174.900 0.039 0.000 1.234 250 G CA 0.063 45.189 45.100 0.043 0.000 0.918 250 G HN 1.094 nan 8.290 nan 0.000 0.602 251 V N 0.076 120.022 119.914 0.054 0.000 2.623 251 V HA 0.478 4.602 4.120 0.007 0.000 0.304 251 V C -1.351 174.780 176.094 0.062 0.000 1.054 251 V CA -0.677 61.645 62.300 0.038 0.000 0.882 251 V CB 1.621 33.446 31.823 0.003 0.000 1.002 251 V HN 0.644 nan 8.190 nan 0.000 0.424 252 Q N 2.893 122.723 119.800 0.050 0.000 2.357 252 Q HA 0.673 5.017 4.340 0.007 0.000 0.266 252 Q C -0.746 175.279 176.000 0.042 0.000 1.021 252 Q CA -0.174 55.663 55.803 0.056 0.000 0.784 252 Q CB 2.329 31.092 28.738 0.043 0.000 1.243 252 Q HN 0.768 nan 8.270 nan 0.000 0.465 253 E N 1.497 121.724 120.200 0.045 0.000 2.359 253 E HA 0.363 4.717 4.350 0.007 0.000 0.266 253 E C 0.015 176.632 176.600 0.029 0.000 0.920 253 E CA -0.694 55.724 56.400 0.030 0.000 0.788 253 E CB 1.623 31.334 29.700 0.018 0.000 1.279 253 E HN 0.420 nan 8.360 nan 0.000 0.438 254 L N 0.582 121.816 121.223 0.018 0.000 2.418 254 L HA 0.079 4.423 4.340 0.007 0.000 0.218 254 L C 0.162 177.042 176.870 0.017 0.000 1.125 254 L CA 0.798 55.645 54.840 0.012 0.000 0.835 254 L CB -0.350 41.708 42.059 -0.001 0.000 0.953 254 L HN 0.409 nan 8.230 nan 0.000 0.454 255 N N 0.000 118.712 118.700 0.019 0.000 1.763 255 N HA 0.000 4.744 4.740 0.007 0.000 0.220 255 N CA 0.000 53.061 53.050 0.018 0.000 0.885 255 N CB 0.000 38.496 38.487 0.014 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667