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 1nrx_1_B DATA FIRST_RESID 3 DATA SEQUENCE NPTKISILGR ESIIADFGLW RNYVAKDLIS DCSSTTYVLV TDTNIGSIYT DATA SEQUENCE PSFEEAFRKR AAEITPSPRL LIYNRPPGEV SKSRQTKADI EDWMLSQNPP DATA SEQUENCE CGRDTVVIAL GGGVIGDLTG FVASTYMRGV RYVQVPTTLL AMVDSSIGGK DATA SEQUENCE TAIDTPLGKN LIGAIWQPTK IYIDLEFLET LPVREFINGM AEVIKTAAIS DATA SEQUENCE SEEEFTALEE NAETILKAVR REVTPGEHRF EGTEEILKAR ILASARHKAY DATA SEQUENCE VVSADXXXGG LRNLLNWGHS IGHAIEAILT PQILHGECVA IGMVKEAELA DATA SEQUENCE RHLGILKGVA VSRIVKCLAA YGLPTSLKDA RIRKLTAGKH CSVDQLMFNM DATA SEQUENCE ALDXXXXXPK KKIVLLSAIG TPYETRASVV ANEDIRVVLA P 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.525 175.510 0.025 0.000 1.280 3 N CA 0.000 53.076 53.050 0.044 0.000 0.885 3 N CB 0.000 38.511 38.487 0.040 0.000 1.341 4 P HA 0.199 nan 4.420 nan 0.000 0.275 4 P C -0.808 176.474 177.300 -0.030 0.000 1.228 4 P CA 0.016 63.080 63.100 -0.059 0.000 0.786 4 P CB 0.753 32.349 31.700 -0.173 0.000 0.927 5 T N 3.088 117.618 114.554 -0.040 0.000 2.837 5 T HA 0.280 4.630 4.350 -0.000 0.000 0.285 5 T C 0.117 174.799 174.700 -0.030 0.000 0.984 5 T CA -0.450 61.635 62.100 -0.024 0.000 1.049 5 T CB 0.668 69.521 68.868 -0.025 0.000 0.947 5 T HN 0.263 nan 8.240 nan 0.000 0.472 6 K N 3.102 123.494 120.400 -0.013 0.000 2.274 6 K HA 0.595 4.915 4.320 -0.000 0.000 0.262 6 K C -0.689 175.902 176.600 -0.015 0.000 0.961 6 K CA -0.524 55.756 56.287 -0.012 0.000 0.833 6 K CB 1.706 34.210 32.500 0.007 0.000 1.102 6 K HN 0.483 nan 8.250 nan 0.000 0.436 7 I N 1.136 121.691 120.570 -0.024 0.000 2.603 7 I HA 0.241 4.411 4.170 -0.000 0.000 0.300 7 I C -0.241 175.862 176.117 -0.024 0.000 1.017 7 I CA -0.677 60.611 61.300 -0.020 0.000 1.098 7 I CB 2.320 40.307 38.000 -0.021 0.000 1.279 7 I HN 0.491 nan 8.210 nan 0.000 0.437 8 S N 5.519 121.212 115.700 -0.013 0.000 2.509 8 S HA 0.678 5.148 4.470 -0.000 0.000 0.297 8 S C -0.485 174.105 174.600 -0.016 0.000 1.118 8 S CA -0.519 57.670 58.200 -0.018 0.000 1.074 8 S CB 1.276 64.471 63.200 -0.008 0.000 1.038 8 S HN 0.289 nan 8.310 nan 0.000 0.498 9 I N 2.752 123.301 120.570 -0.035 0.000 2.498 9 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 9 I C -0.734 175.356 176.117 -0.045 0.000 1.032 9 I CA -0.938 60.339 61.300 -0.040 0.000 1.073 9 I CB 1.626 39.589 38.000 -0.062 0.000 1.251 9 I HN 0.373 nan 8.210 nan 0.000 0.426 10 L N 5.550 126.750 121.223 -0.038 0.000 3.678 10 L HA -0.189 4.151 4.340 -0.000 0.000 0.425 10 L C 1.013 177.865 176.870 -0.031 0.000 1.240 10 L CA 1.331 56.148 54.840 -0.039 0.000 0.876 10 L CB -2.306 39.721 42.059 -0.053 0.000 1.766 10 L HN 1.119 nan 8.230 nan 0.000 0.917 11 G N 0.367 109.157 108.800 -0.018 0.000 2.363 11 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.286 11 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.286 11 G C 0.316 175.203 174.900 -0.023 0.000 0.975 11 G CA 0.849 45.941 45.100 -0.013 0.000 1.309 11 G HN 0.840 nan 8.290 nan 0.000 0.491 12 R N -0.260 120.223 120.500 -0.028 0.000 2.833 12 R HA 0.319 4.659 4.340 -0.000 0.000 0.259 12 R C -0.672 175.603 176.300 -0.042 0.000 1.047 12 R CA -0.872 55.206 56.100 -0.036 0.000 0.916 12 R CB 0.732 31.001 30.300 -0.052 0.000 1.259 12 R HN 0.217 nan 8.270 nan 0.000 0.482 13 E N 0.922 121.101 120.200 -0.036 0.000 2.452 13 E HA 0.069 4.419 4.350 -0.000 0.000 0.261 13 E C -0.390 176.168 176.600 -0.070 0.000 0.987 13 E CA 1.113 57.491 56.400 -0.037 0.000 0.926 13 E CB 1.014 30.703 29.700 -0.018 0.000 0.934 13 E HN 0.549 nan 8.360 nan 0.000 0.452 14 S N 2.724 118.373 115.700 -0.086 0.000 3.352 14 S HA 0.222 4.691 4.470 -0.000 0.000 0.242 14 S C -0.259 174.241 174.600 -0.167 0.000 1.075 14 S CA -0.365 57.752 58.200 -0.138 0.000 1.026 14 S CB 0.158 63.281 63.200 -0.127 0.000 1.009 14 S HN 0.437 nan 8.310 nan 0.000 0.429 15 I N 4.085 124.586 120.570 -0.115 0.000 2.359 15 I HA 0.470 4.640 4.170 -0.000 0.000 0.294 15 I C -1.058 175.012 176.117 -0.079 0.000 0.987 15 I CA -0.636 60.599 61.300 -0.109 0.000 1.225 15 I CB 1.604 39.557 38.000 -0.078 0.000 1.366 15 I HN 0.246 nan 8.210 nan 0.000 0.466 16 I N 5.767 126.294 120.570 -0.071 0.000 2.476 16 I HA 0.539 4.709 4.170 -0.000 0.000 0.281 16 I C 0.017 176.102 176.117 -0.053 0.000 1.040 16 I CA -0.508 60.766 61.300 -0.044 0.000 1.094 16 I CB 1.150 39.162 38.000 0.019 0.000 1.219 16 I HN 0.560 nan 8.210 nan 0.000 0.450 17 A N 4.360 127.129 122.820 -0.084 0.000 2.337 17 A HA 0.932 5.252 4.320 -0.000 0.000 0.331 17 A C -0.784 176.719 177.584 -0.135 0.000 1.137 17 A CA -0.120 51.853 52.037 -0.108 0.000 0.807 17 A CB 2.172 21.105 19.000 -0.111 0.000 1.250 17 A HN 0.692 nan 8.150 nan 0.000 0.468 18 D N -1.139 119.156 120.400 -0.176 0.000 2.896 18 D HA 0.262 4.902 4.640 -0.000 0.000 0.326 18 D C -1.804 174.366 176.300 -0.216 0.000 1.348 18 D CA -0.391 53.525 54.000 -0.141 0.000 0.746 18 D CB 0.099 40.857 40.800 -0.070 0.000 1.307 18 D HN 0.266 nan 8.370 nan 0.000 0.447 19 F N 1.026 120.952 119.950 -0.040 0.000 2.411 19 F HA 0.503 5.030 4.527 -0.000 0.000 0.355 19 F C 1.631 177.411 175.800 -0.033 0.000 1.117 19 F CA 0.865 58.844 58.000 -0.034 0.000 1.139 19 F CB 1.675 40.653 39.000 -0.036 0.000 1.120 19 F HN 0.590 nan 8.300 nan 0.000 0.493 20 G N 3.381 112.248 108.800 0.112 0.000 2.147 20 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 20 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 20 G C 1.022 175.993 174.900 0.119 0.000 1.005 20 G CA 0.293 45.456 45.100 0.105 0.000 0.713 20 G HN 0.704 nan 8.290 nan 0.000 0.515 21 L N -1.350 119.923 121.223 0.085 0.000 2.129 21 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 21 L C 2.631 179.660 176.870 0.265 0.000 1.087 21 L CA 1.929 56.844 54.840 0.126 0.000 0.757 21 L CB -0.343 41.726 42.059 0.016 0.000 0.896 21 L HN 0.623 nan 8.230 nan 0.000 0.434 22 W N 1.580 122.883 121.300 0.005 0.000 2.304 22 W HA -0.329 4.331 4.660 -0.000 0.000 0.328 22 W C 2.678 179.305 176.519 0.180 0.000 1.242 22 W CA 1.415 58.815 57.345 0.093 0.000 1.243 22 W CB -0.104 29.320 29.460 -0.060 0.000 1.170 22 W HN 0.043 nan 8.180 nan 0.000 0.460 23 R N 0.357 120.958 120.500 0.169 0.000 2.139 23 R HA -0.179 4.161 4.340 -0.000 0.000 0.243 23 R C 0.405 176.702 176.300 -0.006 0.000 1.145 23 R CA 1.904 58.021 56.100 0.029 0.000 0.976 23 R CB -0.833 29.529 30.300 0.104 0.000 0.866 23 R HN 0.470 nan 8.270 nan 0.000 0.449 24 N N -2.885 115.854 118.700 0.065 0.000 2.716 24 N HA 0.159 4.899 4.740 -0.000 0.000 0.245 24 N C -1.066 174.536 175.510 0.153 0.000 1.495 24 N CA -0.351 52.731 53.050 0.053 0.000 0.759 24 N CB 0.665 39.182 38.487 0.050 0.000 1.261 24 N HN 0.106 nan 8.380 nan 0.000 0.515 25 Y N 0.109 120.386 120.300 -0.038 0.000 2.873 25 Y HA -0.029 4.521 4.550 -0.000 0.000 0.181 25 Y C 1.115 176.967 175.900 -0.080 0.000 0.982 25 Y CA 0.288 58.372 58.100 -0.028 0.000 1.663 25 Y CB -0.274 38.195 38.460 0.015 0.000 1.298 25 Y HN -0.027 nan 8.280 nan 0.000 0.350 26 V N 2.245 122.230 119.914 0.117 0.000 2.218 26 V HA -0.434 3.686 4.120 -0.000 0.000 0.251 26 V C 2.591 178.682 176.094 -0.004 0.000 1.057 26 V CA 3.141 65.350 62.300 -0.153 0.000 1.022 26 V CB -1.673 30.162 31.823 0.020 0.000 0.645 26 V HN 0.632 nan 8.190 nan 0.000 0.451 27 A N -0.603 122.226 122.820 0.015 0.000 1.915 27 A HA -0.364 3.956 4.320 -0.000 0.000 0.220 27 A C 2.338 179.819 177.584 -0.171 0.000 1.198 27 A CA 2.716 54.659 52.037 -0.157 0.000 0.647 27 A CB -0.645 18.038 19.000 -0.527 0.000 0.825 27 A HN 0.454 nan 8.150 nan 0.000 0.456 28 K N -0.333 119.942 120.400 -0.208 0.000 2.001 28 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 28 K C 1.717 178.221 176.600 -0.161 0.000 1.048 28 K CA 1.997 58.156 56.287 -0.214 0.000 0.932 28 K CB -0.689 31.667 32.500 -0.239 0.000 0.715 28 K HN 0.467 nan 8.250 nan 0.000 0.437 29 D N 0.462 120.737 120.400 -0.209 0.000 2.221 29 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 29 D C 2.047 178.428 176.300 0.135 0.000 0.982 29 D CA 0.762 54.709 54.000 -0.089 0.000 0.857 29 D CB 0.130 40.885 40.800 -0.076 0.000 0.934 29 D HN 0.144 nan 8.370 nan 0.000 0.475 30 L N 0.050 121.383 121.223 0.184 0.000 1.993 30 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 30 L C 2.288 179.331 176.870 0.287 0.000 1.074 30 L CA 0.797 55.837 54.840 0.334 0.000 0.746 30 L CB -0.407 41.915 42.059 0.437 0.000 0.896 30 L HN 0.139 nan 8.230 nan 0.000 0.435 31 I N -0.956 119.688 120.570 0.124 0.000 2.953 31 I HA -0.241 3.929 4.170 -0.000 0.000 0.271 31 I C 2.517 178.681 176.117 0.079 0.000 1.286 31 I CA 0.706 62.061 61.300 0.092 0.000 1.449 31 I CB -0.371 37.544 38.000 -0.142 0.000 1.086 31 I HN 0.268 nan 8.210 nan 0.000 0.483 32 S N 1.046 116.783 115.700 0.062 0.000 2.370 32 S HA -0.076 4.394 4.470 -0.000 0.000 0.214 32 S C 1.486 176.128 174.600 0.069 0.000 1.033 32 S CA 0.981 59.203 58.200 0.037 0.000 0.941 32 S CB 0.050 63.247 63.200 -0.006 0.000 0.886 32 S HN 0.324 nan 8.310 nan 0.000 0.521 33 D N 0.436 120.893 120.400 0.094 0.000 2.162 33 D HA 0.128 4.768 4.640 -0.000 0.000 0.205 33 D C 0.664 177.029 176.300 0.108 0.000 0.964 33 D CA 0.733 54.788 54.000 0.092 0.000 0.847 33 D CB -0.154 40.705 40.800 0.098 0.000 0.988 33 D HN 0.313 nan 8.370 nan 0.000 0.480 34 C N 1.660 121.060 119.300 0.166 0.000 2.687 34 C HA 0.374 4.834 4.460 -0.000 0.000 0.490 34 C C 0.699 175.814 174.990 0.207 0.000 1.265 34 C CA -1.002 58.118 59.018 0.170 0.000 1.569 34 C CB -1.961 25.916 27.740 0.228 0.000 2.080 34 C HN 0.145 nan 8.230 nan 0.000 0.618 35 S N 1.726 117.520 115.700 0.157 0.000 2.544 35 S HA 0.301 4.771 4.470 -0.000 0.000 0.290 35 S C 0.160 174.842 174.600 0.137 0.000 1.276 35 S CA 0.625 58.927 58.200 0.170 0.000 1.075 35 S CB 0.238 63.500 63.200 0.104 0.000 0.849 35 S HN 0.806 nan 8.310 nan 0.000 0.494 36 S N 2.077 117.900 115.700 0.206 0.000 2.661 36 S HA 0.567 5.037 4.470 -0.000 0.000 0.268 36 S C 0.501 175.239 174.600 0.231 0.000 1.162 36 S CA 0.065 58.307 58.200 0.069 0.000 0.817 36 S CB 0.960 63.977 63.200 -0.304 0.000 1.141 36 S HN 0.939 nan 8.310 nan 0.000 0.477 37 T N -1.043 113.596 114.554 0.142 0.000 2.985 37 T HA 0.374 4.724 4.350 -0.000 0.000 0.254 37 T C 0.133 174.983 174.700 0.250 0.000 1.021 37 T CA 0.225 62.448 62.100 0.204 0.000 0.957 37 T CB -0.004 68.933 68.868 0.115 0.000 1.047 37 T HN 0.556 nan 8.240 nan 0.000 0.511 38 T N 1.692 116.331 114.554 0.142 0.000 2.921 38 T HA 0.576 4.926 4.350 -0.000 0.000 0.297 38 T C -2.021 172.678 174.700 -0.002 0.000 1.013 38 T CA -0.508 61.684 62.100 0.154 0.000 0.990 38 T CB 1.372 70.269 68.868 0.047 0.000 1.023 38 T HN 0.159 nan 8.240 nan 0.000 0.447 39 Y N 1.205 121.570 120.300 0.109 0.000 2.332 39 Y HA 0.500 5.050 4.550 -0.000 0.000 0.326 39 Y C -0.273 175.663 175.900 0.059 0.000 0.978 39 Y CA -1.128 57.025 58.100 0.089 0.000 1.205 39 Y CB 1.306 39.812 38.460 0.076 0.000 1.131 39 Y HN 0.373 nan 8.280 nan 0.000 0.462 40 V N 5.632 125.654 119.914 0.181 0.000 2.364 40 V HA 0.260 4.380 4.120 -0.000 0.000 0.272 40 V C -0.388 175.808 176.094 0.171 0.000 1.036 40 V CA -0.604 61.824 62.300 0.213 0.000 0.880 40 V CB 1.140 33.083 31.823 0.199 0.000 0.991 40 V HN 0.510 nan 8.190 nan 0.000 0.460 41 L N 7.575 128.896 121.223 0.163 0.000 2.289 41 L HA 0.714 5.054 4.340 -0.000 0.000 0.285 41 L C -0.372 176.537 176.870 0.065 0.000 1.049 41 L CA 0.229 55.130 54.840 0.103 0.000 0.804 41 L CB 1.654 43.770 42.059 0.095 0.000 1.195 41 L HN 0.410 nan 8.230 nan 0.000 0.428 42 V N 4.523 124.453 119.914 0.026 0.000 2.656 42 V HA 0.859 4.979 4.120 -0.000 0.000 0.307 42 V C -0.048 176.038 176.094 -0.014 0.000 1.051 42 V CA -0.260 62.036 62.300 -0.006 0.000 0.893 42 V CB 1.724 33.497 31.823 -0.083 0.000 0.999 42 V HN 0.967 nan 8.190 nan 0.000 0.426 43 T N 1.713 116.270 114.554 0.005 0.000 2.658 43 T HA 0.396 4.746 4.350 -0.000 0.000 0.305 43 T C -2.314 172.389 174.700 0.006 0.000 1.551 43 T CA -0.433 61.655 62.100 -0.021 0.000 0.985 43 T CB 1.833 70.688 68.868 -0.021 0.000 1.731 43 T HN 0.964 nan 8.240 nan 0.000 0.486 44 D N -0.307 120.089 120.400 -0.007 0.000 2.272 44 D HA 0.376 5.016 4.640 -0.000 0.000 0.247 44 D C 1.635 177.942 176.300 0.012 0.000 0.990 44 D CA 0.269 54.271 54.000 0.004 0.000 0.931 44 D CB 1.149 41.946 40.800 -0.005 0.000 1.195 44 D HN 0.647 nan 8.370 nan 0.000 0.477 45 T N -0.054 114.504 114.554 0.007 0.000 2.685 45 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 45 T C 1.337 176.054 174.700 0.027 0.000 1.034 45 T CA 1.783 63.890 62.100 0.011 0.000 1.149 45 T CB -0.918 67.950 68.868 -0.000 0.000 0.860 45 T HN 0.546 nan 8.240 nan 0.000 0.449 46 N N 1.198 119.913 118.700 0.026 0.000 1.997 46 N HA -0.095 4.645 4.740 -0.000 0.000 0.198 46 N C 1.997 177.546 175.510 0.066 0.000 1.063 46 N CA 1.599 54.672 53.050 0.038 0.000 0.860 46 N CB -0.354 38.152 38.487 0.032 0.000 1.063 46 N HN 0.501 nan 8.380 nan 0.000 0.424 47 I N 0.868 121.478 120.570 0.068 0.000 2.208 47 I HA -0.088 4.082 4.170 -0.000 0.000 0.245 47 I C 1.996 178.221 176.117 0.180 0.000 1.097 47 I CA 1.687 63.064 61.300 0.129 0.000 1.363 47 I CB -1.009 36.998 38.000 0.011 0.000 1.051 47 I HN 0.140 nan 8.210 nan 0.000 0.413 48 G N 0.844 109.709 108.800 0.108 0.000 2.679 48 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.217 48 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.217 48 G C 1.708 176.699 174.900 0.152 0.000 1.267 48 G CA 2.310 47.489 45.100 0.131 0.000 0.799 48 G HN 0.691 nan 8.290 nan 0.000 0.606 49 S N 0.573 116.329 115.700 0.093 0.000 2.421 49 S HA -0.198 4.272 4.470 -0.000 0.000 0.239 49 S C 2.281 176.914 174.600 0.056 0.000 1.054 49 S CA 1.768 60.010 58.200 0.069 0.000 1.035 49 S CB -0.447 62.777 63.200 0.040 0.000 0.840 49 S HN 0.421 nan 8.310 nan 0.000 0.475 50 I N -1.235 119.363 120.570 0.047 0.000 2.480 50 I HA 0.013 4.183 4.170 -0.000 0.000 0.251 50 I C 1.686 177.684 176.117 -0.198 0.000 1.124 50 I CA 1.129 62.359 61.300 -0.117 0.000 1.444 50 I CB -0.097 37.772 38.000 -0.219 0.000 1.098 50 I HN 0.281 nan 8.210 nan 0.000 0.428 51 Y N -0.576 119.879 120.300 0.258 0.000 2.426 51 Y HA 0.091 4.641 4.550 -0.000 0.000 0.249 51 Y C 2.445 178.661 175.900 0.526 0.000 1.103 51 Y CA 0.094 58.466 58.100 0.453 0.000 1.256 51 Y CB -0.239 38.535 38.460 0.523 0.000 1.208 51 Y HN -0.061 nan 8.280 nan 0.000 0.519 52 T N 1.375 116.206 114.554 0.461 0.000 2.652 52 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 52 T C -0.555 174.336 174.700 0.319 0.000 1.039 52 T CA 1.747 64.079 62.100 0.387 0.000 1.153 52 T CB -1.278 67.733 68.868 0.237 0.000 0.863 52 T HN 0.157 nan 8.240 nan 0.000 0.428 53 P HA -0.157 nan 4.420 nan 0.000 0.216 53 P C 1.947 179.332 177.300 0.142 0.000 1.157 53 P CA 1.482 64.673 63.100 0.152 0.000 0.880 53 P CB -0.235 31.531 31.700 0.109 0.000 0.791 54 S N -1.899 113.910 115.700 0.182 0.000 2.365 54 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 54 S C 1.871 176.476 174.600 0.007 0.000 1.039 54 S CA 1.216 59.485 58.200 0.115 0.000 1.033 54 S CB -1.142 62.179 63.200 0.202 0.000 0.887 54 S HN -0.025 nan 8.310 nan 0.000 0.447 55 F N 2.184 122.031 119.950 -0.173 0.000 2.146 55 F HA 0.059 4.586 4.527 -0.000 0.000 0.298 55 F C 2.306 178.042 175.800 -0.106 0.000 1.096 55 F CA 1.840 59.629 58.000 -0.351 0.000 1.275 55 F CB -0.520 38.207 39.000 -0.455 0.000 1.008 55 F HN 0.331 nan 8.300 nan 0.000 0.480 56 E N -0.324 119.937 120.200 0.102 0.000 2.171 56 E HA -0.314 4.036 4.350 -0.000 0.000 0.197 56 E C 1.963 178.562 176.600 -0.001 0.000 0.997 56 E CA 1.591 58.032 56.400 0.068 0.000 0.810 56 E CB -0.277 29.483 29.700 0.100 0.000 0.738 56 E HN 0.570 nan 8.360 nan 0.000 0.467 57 E N 0.854 121.028 120.200 -0.042 0.000 2.021 57 E HA -0.104 4.246 4.350 -0.000 0.000 0.189 57 E C 2.084 178.590 176.600 -0.157 0.000 0.980 57 E CA 1.014 57.372 56.400 -0.069 0.000 0.803 57 E CB -0.148 29.525 29.700 -0.046 0.000 0.766 57 E HN 0.187 nan 8.360 nan 0.000 0.449 58 A N 0.259 122.928 122.820 -0.251 0.000 1.948 58 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 58 A C 2.082 179.401 177.584 -0.442 0.000 1.177 58 A CA 1.575 53.396 52.037 -0.360 0.000 0.636 58 A CB -0.940 17.768 19.000 -0.486 0.000 0.815 58 A HN 0.494 nan 8.150 nan 0.000 0.449 59 F N 0.181 119.701 119.950 -0.716 0.000 2.022 59 F HA -0.089 4.438 4.527 0.000 0.000 0.293 59 F C 2.396 177.987 175.800 -0.348 0.000 1.142 59 F CA 1.970 59.590 58.000 -0.633 0.000 1.177 59 F CB -0.587 38.050 39.000 -0.605 0.000 0.982 59 F HN 0.231 nan 8.300 nan 0.000 0.473 60 R N 1.001 121.455 120.500 -0.076 0.000 2.165 60 R HA -0.298 4.042 4.340 -0.000 0.000 0.254 60 R C 2.344 178.508 176.300 -0.227 0.000 1.153 60 R CA 2.308 58.337 56.100 -0.119 0.000 0.971 60 R CB -0.564 29.723 30.300 -0.022 0.000 0.878 60 R HN 0.410 nan 8.270 nan 0.000 0.449 61 K N -0.005 120.262 120.400 -0.221 0.000 1.970 61 K HA -0.203 4.117 4.320 -0.000 0.000 0.225 61 K C 2.000 178.439 176.600 -0.267 0.000 1.045 61 K CA 1.770 57.933 56.287 -0.208 0.000 1.002 61 K CB -0.199 32.186 32.500 -0.191 0.000 0.743 61 K HN 0.114 nan 8.250 nan 0.000 0.445 62 R N 0.416 120.718 120.500 -0.329 0.000 2.170 62 R HA -0.136 4.204 4.340 -0.000 0.000 0.242 62 R C 2.181 178.224 176.300 -0.428 0.000 1.145 62 R CA 1.267 57.160 56.100 -0.344 0.000 0.984 62 R CB -1.059 29.025 30.300 -0.361 0.000 0.869 62 R HN 0.478 nan 8.270 nan 0.000 0.455 63 A N 1.367 123.815 122.820 -0.619 0.000 1.824 63 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 63 A C 2.374 179.753 177.584 -0.340 0.000 1.209 63 A CA 1.913 53.546 52.037 -0.673 0.000 0.614 63 A CB -0.995 17.453 19.000 -0.919 0.000 0.852 63 A HN 0.321 nan 8.150 nan 0.000 0.447 64 A N -0.638 122.032 122.820 -0.249 0.000 2.076 64 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 64 A C 1.910 179.417 177.584 -0.129 0.000 1.160 64 A CA 1.878 53.826 52.037 -0.147 0.000 0.653 64 A CB -0.669 18.266 19.000 -0.109 0.000 0.801 64 A HN 0.738 nan 8.150 nan 0.000 0.455 65 E N -0.961 119.145 120.200 -0.156 0.000 2.209 65 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 65 E C 0.130 176.669 176.600 -0.102 0.000 0.993 65 E CA 0.547 56.873 56.400 -0.124 0.000 0.819 65 E CB -0.009 29.606 29.700 -0.141 0.000 0.745 65 E HN 0.463 nan 8.360 nan 0.000 0.477 66 I N 0.541 121.042 120.570 -0.114 0.000 2.822 66 I HA 0.209 4.379 4.170 -0.000 0.000 0.312 66 I C 0.080 176.160 176.117 -0.061 0.000 1.011 66 I CA -0.552 60.699 61.300 -0.082 0.000 1.105 66 I CB 1.666 39.614 38.000 -0.086 0.000 1.291 66 I HN -0.064 nan 8.210 nan 0.000 0.474 67 T N 1.329 115.861 114.554 -0.037 0.000 2.921 67 T HA 0.676 5.026 4.350 -0.000 0.000 0.297 67 T C -2.166 172.530 174.700 -0.006 0.000 1.013 67 T CA -1.141 60.947 62.100 -0.022 0.000 0.990 67 T CB 1.485 70.341 68.868 -0.020 0.000 1.023 67 T HN 0.459 nan 8.240 nan 0.000 0.447 68 P HA 0.412 nan 4.420 nan 0.000 0.274 68 P C -0.539 176.761 177.300 0.000 0.000 1.246 68 P CA -0.530 62.573 63.100 0.005 0.000 0.795 68 P CB 0.618 32.329 31.700 0.018 0.000 1.006 69 S N 1.928 117.624 115.700 -0.008 0.000 2.513 69 S HA 0.336 4.806 4.470 -0.000 0.000 0.276 69 S C -1.565 173.053 174.600 0.029 0.000 1.254 69 S CA -0.676 57.507 58.200 -0.029 0.000 1.053 69 S CB 0.353 63.521 63.200 -0.054 0.000 0.958 69 S HN 0.477 nan 8.310 nan 0.000 0.491 70 P HA 0.323 nan 4.420 nan 0.000 0.286 70 P C -0.751 176.724 177.300 0.291 0.000 1.293 70 P CA -0.675 62.550 63.100 0.209 0.000 0.770 70 P CB 0.606 32.512 31.700 0.344 0.000 1.206 71 R N -0.906 119.833 120.500 0.398 0.000 2.873 71 R HA 0.793 5.133 4.340 -0.000 0.000 0.264 71 R C -1.127 175.369 176.300 0.326 0.000 1.026 71 R CA -1.169 55.144 56.100 0.356 0.000 1.002 71 R CB 0.689 31.107 30.300 0.197 0.000 1.174 71 R HN 0.280 nan 8.270 nan 0.000 0.488 72 L N 2.057 123.340 121.223 0.101 0.000 2.372 72 L HA 0.446 4.786 4.340 -0.000 0.000 0.273 72 L C -1.698 175.198 176.870 0.044 0.000 0.989 72 L CA -0.569 54.156 54.840 -0.193 0.000 0.841 72 L CB 1.612 43.226 42.059 -0.740 0.000 1.225 72 L HN 0.638 nan 8.230 nan 0.000 0.414 73 L N 6.178 127.494 121.223 0.156 0.000 2.296 73 L HA 0.561 4.901 4.340 -0.000 0.000 0.286 73 L C -0.456 176.689 176.870 0.458 0.000 1.023 73 L CA -0.439 54.605 54.840 0.339 0.000 0.812 73 L CB 1.668 43.901 42.059 0.291 0.000 1.223 73 L HN 0.549 nan 8.230 nan 0.000 0.421 74 I N 2.768 123.577 120.570 0.399 0.000 2.460 74 I HA 0.339 4.509 4.170 -0.000 0.000 0.298 74 I C -1.149 174.916 176.117 -0.088 0.000 0.989 74 I CA -0.706 60.699 61.300 0.175 0.000 1.173 74 I CB 1.919 39.992 38.000 0.122 0.000 1.338 74 I HN 0.416 nan 8.210 nan 0.000 0.456 75 Y N 5.670 125.760 120.300 -0.350 0.000 2.361 75 Y HA 0.441 4.991 4.550 -0.000 0.000 0.337 75 Y C -0.862 174.859 175.900 -0.298 0.000 0.965 75 Y CA -0.909 56.835 58.100 -0.593 0.000 1.091 75 Y CB 1.435 39.406 38.460 -0.815 0.000 1.182 75 Y HN 0.460 nan 8.280 nan 0.000 0.450 76 N N 4.903 123.409 118.700 -0.324 0.000 2.443 76 N HA 0.529 5.269 4.740 -0.000 0.000 0.269 76 N C -0.511 174.948 175.510 -0.085 0.000 0.985 76 N CA -0.388 52.593 53.050 -0.115 0.000 0.921 76 N CB 1.487 39.895 38.487 -0.130 0.000 1.195 76 N HN 0.830 nan 8.380 nan 0.000 0.492 77 R N 2.255 122.808 120.500 0.087 0.000 2.720 77 R HA 0.605 4.945 4.340 -0.000 0.000 0.272 77 R C -2.627 173.691 176.300 0.030 0.000 0.991 77 R CA -1.660 54.504 56.100 0.107 0.000 1.010 77 R CB -0.323 30.066 30.300 0.149 0.000 1.141 77 R HN 0.371 nan 8.270 nan 0.000 0.494 78 P HA 0.179 nan 4.420 nan 0.000 0.269 78 P C -2.580 174.724 177.300 0.006 0.000 1.209 78 P CA -1.076 62.028 63.100 0.007 0.000 0.776 78 P CB 0.354 32.057 31.700 0.006 0.000 0.876 79 P HA 0.361 nan 4.420 nan 0.000 0.274 79 P C 0.206 177.505 177.300 -0.002 0.000 1.256 79 P CA 0.741 63.841 63.100 -0.000 0.000 0.795 79 P CB 0.147 31.849 31.700 0.003 0.000 1.038 80 G N 0.434 109.230 108.800 -0.006 0.000 2.619 80 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 80 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 80 G C 0.462 175.355 174.900 -0.012 0.000 1.256 80 G CA -0.138 44.958 45.100 -0.006 0.000 0.826 80 G HN 0.465 nan 8.290 nan 0.000 0.619 81 E N -0.539 119.653 120.200 -0.013 0.000 2.338 81 E HA 0.033 4.383 4.350 -0.000 0.000 0.197 81 E C 2.385 178.976 176.600 -0.015 0.000 1.007 81 E CA 1.736 58.125 56.400 -0.018 0.000 0.849 81 E CB 0.130 29.820 29.700 -0.017 0.000 0.774 81 E HN 1.108 nan 8.360 nan 0.000 0.506 82 V N -0.375 119.534 119.914 -0.009 0.000 2.759 82 V HA -0.167 3.953 4.120 -0.000 0.000 0.256 82 V C 1.705 177.796 176.094 -0.004 0.000 1.080 82 V CA 1.996 64.293 62.300 -0.005 0.000 1.101 82 V CB -0.270 31.552 31.823 -0.000 0.000 0.698 82 V HN 0.306 nan 8.190 nan 0.000 0.477 83 S N -0.612 115.085 115.700 -0.006 0.000 2.461 83 S HA 0.046 4.516 4.470 -0.000 0.000 0.228 83 S C 1.037 175.631 174.600 -0.010 0.000 1.005 83 S CA 0.351 58.549 58.200 -0.004 0.000 0.942 83 S CB -0.160 63.038 63.200 -0.003 0.000 0.776 83 S HN 0.573 nan 8.310 nan 0.000 0.514 84 K N 3.233 123.623 120.400 -0.017 0.000 2.121 84 K HA 0.157 4.477 4.320 -0.000 0.000 0.235 84 K C -0.332 176.262 176.600 -0.011 0.000 1.200 84 K CA -0.196 56.080 56.287 -0.019 0.000 1.115 84 K CB -0.054 32.424 32.500 -0.037 0.000 1.474 84 K HN 0.307 nan 8.250 nan 0.000 0.295 85 S N -0.093 115.610 115.700 0.005 0.000 2.546 85 S HA 0.324 4.794 4.470 -0.000 0.000 0.274 85 S C 0.729 175.348 174.600 0.031 0.000 1.121 85 S CA -1.125 57.082 58.200 0.012 0.000 0.887 85 S CB 1.884 65.088 63.200 0.007 0.000 1.094 85 S HN 0.460 nan 8.310 nan 0.000 0.474 86 R N 0.367 120.890 120.500 0.038 0.000 2.154 86 R HA -0.209 4.131 4.340 -0.000 0.000 0.248 86 R C 2.073 178.390 176.300 0.028 0.000 1.155 86 R CA 2.082 58.211 56.100 0.049 0.000 0.979 86 R CB -0.428 29.894 30.300 0.037 0.000 0.869 86 R HN 0.764 nan 8.270 nan 0.000 0.452 87 Q N 0.283 120.096 119.800 0.021 0.000 1.990 87 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 87 Q C 2.168 178.181 176.000 0.020 0.000 0.980 87 Q CA 2.504 58.320 55.803 0.021 0.000 0.832 87 Q CB -0.569 28.182 28.738 0.021 0.000 0.897 87 Q HN 0.335 nan 8.270 nan 0.000 0.427 88 T N -0.893 113.670 114.554 0.015 0.000 2.746 88 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 88 T C 1.812 176.484 174.700 -0.046 0.000 1.039 88 T CA 1.739 63.841 62.100 0.004 0.000 1.142 88 T CB -0.382 68.485 68.868 -0.002 0.000 0.866 88 T HN 0.412 nan 8.240 nan 0.000 0.444 89 K N 0.981 121.358 120.400 -0.039 0.000 2.034 89 K HA -0.133 4.187 4.320 -0.000 0.000 0.214 89 K C 2.576 179.135 176.600 -0.068 0.000 1.051 89 K CA 1.662 57.907 56.287 -0.070 0.000 0.931 89 K CB -0.824 31.661 32.500 -0.024 0.000 0.715 89 K HN 0.463 nan 8.250 nan 0.000 0.446 90 A N 1.507 124.311 122.820 -0.027 0.000 1.902 90 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 90 A C 1.688 179.296 177.584 0.039 0.000 1.181 90 A CA 2.060 54.096 52.037 -0.002 0.000 0.623 90 A CB -0.697 18.307 19.000 0.006 0.000 0.818 90 A HN 0.489 nan 8.150 nan 0.000 0.443 91 D N 0.288 120.718 120.400 0.050 0.000 2.103 91 D HA -0.187 4.453 4.640 -0.000 0.000 0.190 91 D C 1.841 178.236 176.300 0.158 0.000 0.997 91 D CA 1.446 55.522 54.000 0.125 0.000 0.833 91 D CB -0.562 40.329 40.800 0.152 0.000 0.961 91 D HN 0.505 nan 8.370 nan 0.000 0.447 92 I N 1.152 121.690 120.570 -0.054 0.000 2.087 92 I HA -0.349 3.821 4.170 -0.000 0.000 0.240 92 I C 2.367 178.535 176.117 0.086 0.000 1.054 92 I CA 1.595 62.745 61.300 -0.251 0.000 1.311 92 I CB -0.343 37.359 38.000 -0.497 0.000 1.024 92 I HN 0.092 nan 8.210 nan 0.000 0.402 93 E N 0.676 120.920 120.200 0.074 0.000 2.033 93 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 93 E C 1.854 178.614 176.600 0.266 0.000 1.011 93 E CA 1.754 58.284 56.400 0.217 0.000 0.815 93 E CB -0.319 29.469 29.700 0.146 0.000 0.755 93 E HN 0.508 nan 8.360 nan 0.000 0.451 94 D N 0.261 120.776 120.400 0.192 0.000 2.133 94 D HA -0.207 4.433 4.640 -0.000 0.000 0.192 94 D C 1.588 178.036 176.300 0.247 0.000 1.001 94 D CA 1.086 55.193 54.000 0.179 0.000 0.844 94 D CB -0.548 40.339 40.800 0.145 0.000 0.944 94 D HN 0.306 nan 8.370 nan 0.000 0.447 95 W N 1.519 122.891 121.300 0.120 0.000 2.318 95 W HA -0.223 4.437 4.660 0.000 0.000 0.313 95 W C 2.472 179.058 176.519 0.110 0.000 1.221 95 W CA 1.741 59.170 57.345 0.141 0.000 1.266 95 W CB -0.380 29.240 29.460 0.267 0.000 1.150 95 W HN -0.121 nan 8.180 nan 0.000 0.496 96 M N -0.005 119.768 119.600 0.288 0.000 2.080 96 M HA -0.253 4.227 4.480 -0.000 0.000 0.260 96 M C 2.171 178.486 176.300 0.025 0.000 1.068 96 M CA 1.927 57.246 55.300 0.031 0.000 1.109 96 M CB -1.099 31.535 32.600 0.056 0.000 1.342 96 M HN 0.080 nan 8.290 nan 0.000 0.405 97 L N -0.721 120.600 121.223 0.164 0.000 2.131 97 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 97 L C 2.459 179.333 176.870 0.007 0.000 1.092 97 L CA 0.822 55.729 54.840 0.112 0.000 0.759 97 L CB -0.657 41.453 42.059 0.085 0.000 0.903 97 L HN 0.236 nan 8.230 nan 0.000 0.435 98 S N -1.308 114.376 115.700 -0.027 0.000 2.474 98 S HA -0.058 4.412 4.470 -0.000 0.000 0.235 98 S C 0.898 175.405 174.600 -0.154 0.000 0.997 98 S CA 0.366 58.524 58.200 -0.071 0.000 0.949 98 S CB -0.180 62.990 63.200 -0.049 0.000 0.766 98 S HN 0.318 nan 8.310 nan 0.000 0.517 99 Q N 1.929 121.583 119.800 -0.243 0.000 2.479 99 Q HA 0.078 4.418 4.340 -0.000 0.000 0.267 99 Q C 0.079 175.995 176.000 -0.141 0.000 1.071 99 Q CA 0.487 56.124 55.803 -0.276 0.000 0.935 99 Q CB 0.043 28.574 28.738 -0.346 0.000 1.295 99 Q HN 0.425 nan 8.270 nan 0.000 0.476 100 N N 2.359 120.987 118.700 -0.120 0.000 2.626 100 N HA 0.282 5.022 4.740 -0.000 0.000 0.242 100 N C -2.201 173.282 175.510 -0.045 0.000 1.005 100 N CA -1.194 51.818 53.050 -0.065 0.000 0.905 100 N CB 0.969 39.426 38.487 -0.051 0.000 1.128 100 N HN 0.318 nan 8.380 nan 0.000 0.512 101 P HA 0.402 nan 4.420 nan 0.000 0.276 101 P C -2.911 174.366 177.300 -0.038 0.000 1.261 101 P CA -1.340 61.745 63.100 -0.025 0.000 0.800 101 P CB 0.370 32.067 31.700 -0.006 0.000 1.066 102 P HA 0.018 nan 4.420 nan 0.000 0.266 102 P C -0.169 177.141 177.300 0.017 0.000 1.195 102 P CA -0.031 63.061 63.100 -0.013 0.000 0.768 102 P CB 0.122 31.830 31.700 0.013 0.000 0.838 103 C N 3.608 122.919 119.300 0.019 0.000 2.596 103 C HA 0.353 4.813 4.460 -0.000 0.000 0.414 103 C C 1.550 176.627 174.990 0.145 0.000 1.396 103 C CA 0.390 59.425 59.018 0.027 0.000 1.698 103 C CB -0.958 26.735 27.740 -0.078 0.000 2.572 103 C HN 0.677 nan 8.230 nan 0.000 0.604 104 G N 2.568 111.429 108.800 0.102 0.000 2.557 104 G HA2 0.380 4.340 3.960 -0.000 0.000 0.302 104 G HA3 0.380 4.340 3.960 -0.000 0.000 0.302 104 G C 0.668 175.659 174.900 0.152 0.000 1.311 104 G CA -0.666 44.510 45.100 0.127 0.000 1.030 104 G HN 0.776 nan 8.290 nan 0.000 0.509 105 R N -0.150 120.425 120.500 0.125 0.000 2.159 105 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 105 R C 1.917 178.273 176.300 0.093 0.000 1.131 105 R CA 1.517 57.691 56.100 0.124 0.000 0.982 105 R CB -0.038 30.311 30.300 0.082 0.000 0.868 105 R HN 0.731 nan 8.270 nan 0.000 0.453 106 D N 0.234 120.670 120.400 0.059 0.000 2.378 106 D HA -0.076 4.564 4.640 -0.000 0.000 0.222 106 D C -0.002 176.287 176.300 -0.018 0.000 0.980 106 D CA 0.481 54.497 54.000 0.027 0.000 0.907 106 D CB -0.241 40.573 40.800 0.023 0.000 0.899 106 D HN -0.090 nan 8.370 nan 0.000 0.527 107 T N 0.404 114.952 114.554 -0.010 0.000 2.939 107 T HA 0.171 4.521 4.350 -0.000 0.000 0.319 107 T C 0.043 174.688 174.700 -0.091 0.000 1.082 107 T CA -0.049 62.005 62.100 -0.076 0.000 1.133 107 T CB 1.729 70.551 68.868 -0.076 0.000 1.019 107 T HN -0.082 nan 8.240 nan 0.000 0.548 108 V N 4.112 123.910 119.914 -0.193 0.000 2.419 108 V HA 0.267 4.387 4.120 -0.000 0.000 0.287 108 V C -0.013 176.082 176.094 0.002 0.000 1.017 108 V CA -0.788 61.439 62.300 -0.121 0.000 0.844 108 V CB 1.616 33.258 31.823 -0.302 0.000 1.011 108 V HN 0.727 nan 8.190 nan 0.000 0.429 109 V N 6.237 126.216 119.914 0.108 0.000 2.607 109 V HA 0.471 4.591 4.120 -0.000 0.000 0.289 109 V C 0.019 176.247 176.094 0.224 0.000 1.053 109 V CA -0.315 62.072 62.300 0.145 0.000 0.996 109 V CB 1.639 33.529 31.823 0.112 0.000 0.995 109 V HN 0.671 nan 8.190 nan 0.000 0.476 110 I N 3.376 124.059 120.570 0.189 0.000 2.411 110 I HA 0.558 4.728 4.170 -0.000 0.000 0.284 110 I C 0.279 176.462 176.117 0.111 0.000 1.012 110 I CA -0.525 60.884 61.300 0.182 0.000 1.119 110 I CB 1.548 39.650 38.000 0.169 0.000 1.261 110 I HN 0.649 nan 8.210 nan 0.000 0.448 111 A N 7.156 130.052 122.820 0.127 0.000 2.316 111 A HA 0.554 4.874 4.320 -0.000 0.000 0.311 111 A C -0.615 176.931 177.584 -0.063 0.000 1.339 111 A CA -0.299 51.767 52.037 0.049 0.000 0.960 111 A CB 0.267 19.337 19.000 0.118 0.000 1.152 111 A HN 0.646 nan 8.150 nan 0.000 0.547 112 L N 3.961 125.099 121.223 -0.141 0.000 2.297 112 L HA 0.756 5.096 4.340 -0.000 0.000 0.277 112 L C 0.278 176.951 176.870 -0.328 0.000 1.040 112 L CA 0.977 55.620 54.840 -0.328 0.000 0.867 112 L CB 0.392 42.244 42.059 -0.345 0.000 1.244 112 L HN 0.955 nan 8.230 nan 0.000 0.433 113 G N 2.051 110.630 108.800 -0.370 0.000 2.356 113 G HA2 0.449 4.409 3.960 -0.000 0.000 0.281 113 G HA3 0.449 4.409 3.960 -0.000 0.000 0.281 113 G C -0.685 174.060 174.900 -0.259 0.000 1.246 113 G CA -0.221 44.699 45.100 -0.300 0.000 0.889 113 G HN 0.766 nan 8.290 nan 0.000 0.486 114 G N -1.261 107.434 108.800 -0.175 0.000 2.583 114 G HA2 0.534 4.494 3.960 -0.000 0.000 0.280 114 G HA3 0.534 4.494 3.960 -0.000 0.000 0.280 114 G C 1.406 176.242 174.900 -0.107 0.000 1.376 114 G CA 0.585 45.601 45.100 -0.140 0.000 1.043 114 G HN 1.663 nan 8.290 nan 0.000 0.538 115 G N -1.333 107.412 108.800 -0.091 0.000 2.499 115 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.221 115 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.221 115 G C 1.414 176.272 174.900 -0.070 0.000 1.109 115 G CA 1.463 46.516 45.100 -0.079 0.000 0.749 115 G HN 0.369 nan 8.290 nan 0.000 0.568 116 V N 1.313 121.187 119.914 -0.067 0.000 2.249 116 V HA -0.048 4.072 4.120 -0.000 0.000 0.239 116 V C 2.691 178.752 176.094 -0.053 0.000 1.038 116 V CA 0.924 63.190 62.300 -0.057 0.000 1.005 116 V CB -0.397 31.398 31.823 -0.048 0.000 0.646 116 V HN 0.214 nan 8.190 nan 0.000 0.455 117 I N 1.335 121.868 120.570 -0.061 0.000 2.315 117 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 117 I C 2.504 178.593 176.117 -0.047 0.000 1.125 117 I CA 2.038 63.301 61.300 -0.061 0.000 1.392 117 I CB -1.981 35.972 38.000 -0.079 0.000 1.065 117 I HN 0.424 nan 8.210 nan 0.000 0.424 118 G N 0.993 109.767 108.800 -0.044 0.000 2.552 118 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 118 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 118 G C 1.266 176.172 174.900 0.011 0.000 1.240 118 G CA 1.027 46.125 45.100 -0.002 0.000 0.796 118 G HN 0.296 nan 8.290 nan 0.000 0.568 119 D N -0.158 120.234 120.400 -0.013 0.000 2.158 119 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 119 D C 2.272 178.570 176.300 -0.005 0.000 0.995 119 D CA 0.831 54.819 54.000 -0.019 0.000 0.846 119 D CB -0.217 40.550 40.800 -0.055 0.000 0.941 119 D HN 0.232 nan 8.370 nan 0.000 0.456 120 L N 0.328 121.544 121.223 -0.012 0.000 2.007 120 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 120 L C 2.083 178.944 176.870 -0.014 0.000 1.073 120 L CA 1.892 56.737 54.840 0.008 0.000 0.744 120 L CB -1.172 40.869 42.059 -0.030 0.000 0.898 120 L HN -0.011 nan 8.230 nan 0.000 0.435 121 T N -0.348 114.168 114.554 -0.062 0.000 2.759 121 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 121 T C 1.777 176.358 174.700 -0.198 0.000 1.042 121 T CA 1.180 63.215 62.100 -0.107 0.000 1.140 121 T CB -1.192 67.642 68.868 -0.057 0.000 0.864 121 T HN 0.586 nan 8.240 nan 0.000 0.455 122 G N 0.929 109.606 108.800 -0.205 0.000 2.446 122 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 122 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 122 G C 1.324 176.058 174.900 -0.277 0.000 1.168 122 G CA 0.524 45.317 45.100 -0.510 0.000 0.771 122 G HN 0.430 nan 8.290 nan 0.000 0.551 123 F N 1.439 121.240 119.950 -0.249 0.000 2.134 123 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 123 F C 2.728 178.377 175.800 -0.251 0.000 1.097 123 F CA 0.880 58.750 58.000 -0.217 0.000 1.264 123 F CB -0.635 38.276 39.000 -0.148 0.000 1.001 123 F HN 0.013 nan 8.300 nan 0.000 0.479 124 V N 0.563 120.320 119.914 -0.261 0.000 2.282 124 V HA -0.362 3.758 4.120 -0.000 0.000 0.249 124 V C 2.761 178.671 176.094 -0.306 0.000 1.057 124 V CA 2.047 64.150 62.300 -0.328 0.000 1.032 124 V CB -1.577 30.115 31.823 -0.218 0.000 0.645 124 V HN 0.473 nan 8.190 nan 0.000 0.447 125 A N 0.358 123.003 122.820 -0.293 0.000 1.898 125 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 125 A C 2.521 179.823 177.584 -0.471 0.000 1.181 125 A CA 2.087 53.998 52.037 -0.210 0.000 0.620 125 A CB -0.841 18.097 19.000 -0.103 0.000 0.819 125 A HN 0.714 nan 8.150 nan 0.000 0.442 126 S N -0.377 114.819 115.700 -0.840 0.000 2.465 126 S HA -0.157 4.313 4.470 -0.000 0.000 0.241 126 S C 1.576 175.592 174.600 -0.972 0.000 1.000 126 S CA 2.159 59.471 58.200 -1.480 0.000 0.964 126 S CB -0.818 61.950 63.200 -0.720 0.000 0.763 126 S HN 0.861 nan 8.310 nan 0.000 0.512 127 T N -4.230 109.937 114.554 -0.645 0.000 2.954 127 T HA 0.252 4.602 4.350 -0.000 0.000 0.252 127 T C 0.363 174.883 174.700 -0.299 0.000 0.983 127 T CA -0.496 61.318 62.100 -0.476 0.000 0.941 127 T CB -0.734 67.810 68.868 -0.540 0.000 1.141 127 T HN 0.279 nan 8.240 nan 0.000 0.500 128 Y N 3.964 124.063 120.300 -0.334 0.000 2.804 128 Y HA 0.201 4.751 4.550 -0.000 0.000 0.338 128 Y C 0.969 176.774 175.900 -0.157 0.000 1.252 128 Y CA -0.048 57.929 58.100 -0.205 0.000 1.576 128 Y CB -0.538 37.834 38.460 -0.146 0.000 1.223 128 Y HN 0.258 nan 8.280 nan 0.000 0.536 129 M N 5.654 125.011 119.600 -0.405 0.000 2.206 129 M HA -0.443 4.037 4.480 -0.000 0.000 0.197 129 M C 0.663 176.883 176.300 -0.133 0.000 0.375 129 M CA 1.341 56.490 55.300 -0.252 0.000 0.410 129 M CB -1.107 31.380 32.600 -0.188 0.000 1.204 129 M HN 0.887 nan 8.290 nan 0.000 0.932 130 R N -2.304 118.091 120.500 -0.175 0.000 3.953 130 R HA -0.110 4.230 4.340 -0.000 0.000 0.340 130 R C 0.427 176.599 176.300 -0.212 0.000 1.195 130 R CA 0.913 56.911 56.100 -0.169 0.000 0.929 130 R CB -2.192 28.052 30.300 -0.093 0.000 1.402 130 R HN 1.303 nan 8.270 nan 0.000 0.540 131 G N -1.158 107.495 108.800 -0.244 0.000 3.187 131 G HA2 0.225 4.185 3.960 -0.000 0.000 0.682 131 G HA3 0.225 4.185 3.960 -0.000 0.000 0.682 131 G C -0.599 174.426 174.900 0.208 0.000 1.266 131 G CA -0.532 44.387 45.100 -0.303 0.000 0.902 131 G HN 0.874 nan 8.290 nan 0.000 0.589 132 V N 0.079 120.206 119.914 0.356 0.000 3.102 132 V HA 0.926 5.046 4.120 -0.000 0.000 0.312 132 V C 0.537 176.937 176.094 0.510 0.000 1.135 132 V CA -1.579 60.942 62.300 0.368 0.000 1.022 132 V CB 1.786 33.743 31.823 0.223 0.000 1.056 132 V HN 1.050 nan 8.190 nan 0.000 0.436 133 R N 1.409 122.093 120.500 0.307 0.000 2.738 133 R HA 0.536 4.876 4.340 -0.000 0.000 0.268 133 R C -0.802 175.705 176.300 0.345 0.000 1.062 133 R CA 0.361 56.609 56.100 0.247 0.000 1.158 133 R CB 0.434 30.794 30.300 0.101 0.000 1.046 133 R HN 1.002 nan 8.270 nan 0.000 0.493 134 Y N -2.071 118.278 120.300 0.081 0.000 2.713 134 Y HA 0.541 5.091 4.550 -0.000 0.000 0.335 134 Y C -1.757 174.174 175.900 0.051 0.000 1.222 134 Y CA -1.420 56.734 58.100 0.091 0.000 1.061 134 Y CB 0.808 39.352 38.460 0.141 0.000 1.314 134 Y HN 0.349 nan 8.280 nan 0.000 0.453 135 V N -0.312 119.496 119.914 -0.176 0.000 3.049 135 V HA 0.634 4.753 4.120 -0.000 0.000 0.309 135 V C -1.232 174.796 176.094 -0.111 0.000 1.148 135 V CA -0.974 61.155 62.300 -0.285 0.000 0.990 135 V CB 1.947 33.752 31.823 -0.030 0.000 1.039 135 V HN 0.894 nan 8.190 nan 0.000 0.430 136 Q N 1.390 121.090 119.800 -0.167 0.000 2.235 136 Q HA 0.675 5.015 4.340 -0.000 0.000 0.250 136 Q C -0.722 175.281 176.000 0.004 0.000 0.909 136 Q CA -0.330 55.443 55.803 -0.050 0.000 0.910 136 Q CB 2.061 30.750 28.738 -0.081 0.000 1.223 136 Q HN 0.831 nan 8.270 nan 0.000 0.432 137 V N 4.523 124.405 119.914 -0.053 0.000 2.546 137 V HA 0.178 4.298 4.120 -0.000 0.000 0.260 137 V C -2.242 173.646 176.094 -0.343 0.000 0.933 137 V CA -1.305 60.921 62.300 -0.124 0.000 0.994 137 V CB 1.198 32.900 31.823 -0.202 0.000 1.160 137 V HN 0.604 nan 8.190 nan 0.000 0.523 138 P HA 0.095 nan 4.420 nan 0.000 0.266 138 P C 0.625 177.624 177.300 -0.502 0.000 1.195 138 P CA 0.523 63.443 63.100 -0.300 0.000 0.768 138 P CB 1.161 32.756 31.700 -0.174 0.000 0.838 139 T N -1.903 112.317 114.554 -0.556 0.000 3.040 139 T HA 0.142 4.492 4.350 -0.000 0.000 0.266 139 T C 0.529 175.070 174.700 -0.264 0.000 1.005 139 T CA 0.025 61.718 62.100 -0.678 0.000 0.906 139 T CB -0.243 68.097 68.868 -0.879 0.000 1.082 139 T HN 0.289 nan 8.240 nan 0.000 0.531 140 T N 2.597 117.028 114.554 -0.204 0.000 2.855 140 T HA 0.494 4.844 4.350 -0.000 0.000 0.281 140 T C 0.966 175.576 174.700 -0.149 0.000 1.007 140 T CA -0.700 61.322 62.100 -0.130 0.000 1.009 140 T CB 1.998 70.799 68.868 -0.112 0.000 0.983 140 T HN 0.038 nan 8.240 nan 0.000 0.455 141 L N 4.080 125.191 121.223 -0.187 0.000 1.990 141 L HA -0.039 4.301 4.340 -0.000 0.000 0.213 141 L C 2.158 178.906 176.870 -0.203 0.000 1.072 141 L CA 1.822 56.492 54.840 -0.283 0.000 0.755 141 L CB -0.987 40.755 42.059 -0.529 0.000 0.889 141 L HN 0.763 nan 8.230 nan 0.000 0.432 142 L N -0.393 120.736 121.223 -0.156 0.000 1.990 142 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 142 L C 2.487 179.303 176.870 -0.090 0.000 1.072 142 L CA 2.106 56.888 54.840 -0.098 0.000 0.755 142 L CB -0.689 41.337 42.059 -0.055 0.000 0.889 142 L HN 0.343 nan 8.230 nan 0.000 0.432 143 A N -0.283 122.476 122.820 -0.101 0.000 1.978 143 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 143 A C 2.206 179.729 177.584 -0.102 0.000 1.170 143 A CA 2.229 54.206 52.037 -0.100 0.000 0.636 143 A CB -0.623 18.305 19.000 -0.120 0.000 0.810 143 A HN 0.643 nan 8.150 nan 0.000 0.448 144 M N -0.483 119.047 119.600 -0.118 0.000 2.156 144 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 144 M C 1.782 178.026 176.300 -0.093 0.000 1.067 144 M CA 1.742 56.975 55.300 -0.111 0.000 1.131 144 M CB -0.255 32.268 32.600 -0.130 0.000 1.368 144 M HN 0.403 nan 8.290 nan 0.000 0.416 145 V N -3.691 116.169 119.914 -0.091 0.000 3.542 145 V HA 0.184 4.304 4.120 -0.000 0.000 0.296 145 V C 0.192 176.262 176.094 -0.040 0.000 1.364 145 V CA 0.759 63.020 62.300 -0.064 0.000 1.118 145 V CB -0.247 31.534 31.823 -0.070 0.000 0.972 145 V HN 0.336 nan 8.190 nan 0.000 0.430 146 D N -0.126 120.247 120.400 -0.045 0.000 2.326 146 D HA 0.011 4.651 4.640 -0.000 0.000 0.095 146 D C 1.846 178.121 176.300 -0.042 0.000 1.442 146 D CA 0.915 54.895 54.000 -0.033 0.000 1.342 146 D CB 0.327 41.122 40.800 -0.008 0.000 2.455 146 D HN 0.031 nan 8.370 nan 0.000 0.200 147 S N -0.383 115.290 115.700 -0.046 0.000 2.455 147 S HA -0.268 4.202 4.470 -0.000 0.000 0.252 147 S C 1.633 176.210 174.600 -0.038 0.000 1.075 147 S CA 3.098 61.267 58.200 -0.051 0.000 1.038 147 S CB -0.675 62.485 63.200 -0.066 0.000 0.835 147 S HN 0.432 nan 8.310 nan 0.000 0.482 148 S N -0.775 114.899 115.700 -0.044 0.000 2.539 148 S HA 0.430 4.900 4.470 -0.000 0.000 0.221 148 S C 0.301 174.879 174.600 -0.037 0.000 0.987 148 S CA -0.653 57.528 58.200 -0.033 0.000 0.929 148 S CB -0.210 62.956 63.200 -0.056 0.000 0.832 148 S HN 0.522 nan 8.310 nan 0.000 0.492 149 I N 1.710 122.255 120.570 -0.041 0.000 2.355 149 I HA 0.634 4.804 4.170 -0.000 0.000 0.288 149 I C 1.048 177.141 176.117 -0.040 0.000 0.999 149 I CA -0.219 61.052 61.300 -0.048 0.000 1.163 149 I CB 1.336 39.305 38.000 -0.051 0.000 1.316 149 I HN 0.385 nan 8.210 nan 0.000 0.454 150 G N 3.621 112.400 108.800 -0.036 0.000 2.705 150 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.193 150 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.193 150 G C 0.890 175.791 174.900 0.002 0.000 1.015 150 G CA -0.107 44.975 45.100 -0.029 0.000 0.743 150 G HN 1.218 nan 8.290 nan 0.000 0.476 151 G N 0.009 108.833 108.800 0.041 0.000 2.157 151 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 151 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 151 G C 0.201 175.174 174.900 0.122 0.000 0.979 151 G CA 0.937 46.106 45.100 0.115 0.000 0.650 151 G HN 0.827 nan 8.290 nan 0.000 0.529 152 K N 1.833 122.267 120.400 0.057 0.000 2.349 152 K HA 0.461 4.781 4.320 -0.000 0.000 0.289 152 K C 0.542 177.153 176.600 0.018 0.000 1.064 152 K CA 0.834 57.133 56.287 0.021 0.000 0.947 152 K CB 0.591 33.078 32.500 -0.021 0.000 1.007 152 K HN 0.447 nan 8.250 nan 0.000 0.478 153 T N -0.464 114.089 114.554 -0.002 0.000 2.906 153 T HA 0.854 5.204 4.350 -0.000 0.000 0.295 153 T C -0.780 173.787 174.700 -0.222 0.000 1.061 153 T CA -0.807 61.271 62.100 -0.037 0.000 1.000 153 T CB 2.114 71.024 68.868 0.069 0.000 1.103 153 T HN 0.614 nan 8.240 nan 0.000 0.486 154 A N 1.412 124.058 122.820 -0.290 0.000 2.456 154 A HA 0.750 5.070 4.320 -0.000 0.000 0.294 154 A C -1.580 175.809 177.584 -0.325 0.000 1.057 154 A CA -0.675 51.041 52.037 -0.535 0.000 0.623 154 A CB 0.291 19.063 19.000 -0.381 0.000 1.338 154 A HN 1.885 nan 8.150 nan 0.000 0.464 155 I N -2.090 118.291 120.570 -0.316 0.000 3.074 155 I HA 0.754 4.924 4.170 -0.000 0.000 0.310 155 I C -1.492 174.555 176.117 -0.116 0.000 1.153 155 I CA -0.933 60.289 61.300 -0.129 0.000 0.993 155 I CB 2.278 40.266 38.000 -0.020 0.000 1.237 155 I HN 0.489 nan 8.210 nan 0.000 0.443 156 D N 1.900 122.259 120.400 -0.068 0.000 2.332 156 D HA 0.517 5.157 4.640 -0.000 0.000 0.252 156 D C -0.599 175.677 176.300 -0.039 0.000 1.050 156 D CA -0.125 53.841 54.000 -0.058 0.000 0.970 156 D CB 2.033 42.806 40.800 -0.045 0.000 1.141 156 D HN 0.601 nan 8.370 nan 0.000 0.485 157 T N 0.771 115.303 114.554 -0.036 0.000 2.893 157 T HA 0.291 4.641 4.350 -0.000 0.000 0.293 157 T C -1.905 172.783 174.700 -0.019 0.000 1.027 157 T CA -1.252 60.833 62.100 -0.024 0.000 0.988 157 T CB 2.336 71.187 68.868 -0.027 0.000 1.043 157 T HN 0.139 nan 8.240 nan 0.000 0.461 158 P HA -0.030 nan 4.420 nan 0.000 0.227 158 P C 0.935 178.229 177.300 -0.009 0.000 1.145 158 P CA 0.854 63.949 63.100 -0.008 0.000 0.769 158 P CB 0.287 31.985 31.700 -0.004 0.000 0.769 159 L N -2.065 119.150 121.223 -0.013 0.000 2.585 159 L HA 0.365 4.705 4.340 -0.000 0.000 0.226 159 L C 1.173 178.031 176.870 -0.020 0.000 1.113 159 L CA 0.282 55.114 54.840 -0.013 0.000 0.876 159 L CB 0.017 42.068 42.059 -0.014 0.000 1.072 159 L HN 0.093 nan 8.230 nan 0.000 0.468 160 G N -0.453 108.332 108.800 -0.027 0.000 2.321 160 G HA2 0.145 4.105 3.960 -0.000 0.000 0.298 160 G HA3 0.145 4.105 3.960 -0.000 0.000 0.298 160 G C -1.675 173.198 174.900 -0.045 0.000 1.385 160 G CA -0.883 44.195 45.100 -0.036 0.000 0.856 160 G HN -0.162 nan 8.290 nan 0.000 0.584 161 K N 0.852 121.221 120.400 -0.053 0.000 2.123 161 K HA 0.464 4.784 4.320 -0.000 0.000 0.259 161 K C 0.113 176.661 176.600 -0.086 0.000 0.960 161 K CA -0.788 55.462 56.287 -0.062 0.000 0.872 161 K CB 0.976 33.445 32.500 -0.051 0.000 1.079 161 K HN 0.522 nan 8.250 nan 0.000 0.440 162 N N 1.574 120.211 118.700 -0.105 0.000 2.708 162 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 162 N C 0.417 175.840 175.510 -0.144 0.000 1.097 162 N CA 0.558 53.525 53.050 -0.139 0.000 0.710 162 N CB -1.303 37.107 38.487 -0.129 0.000 1.032 162 N HN 0.577 nan 8.380 nan 0.000 0.551 163 L N -0.870 120.278 121.223 -0.126 0.000 2.179 163 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 163 L C 0.768 177.557 176.870 -0.135 0.000 1.096 163 L CA 0.943 55.717 54.840 -0.110 0.000 0.779 163 L CB 0.013 42.026 42.059 -0.078 0.000 0.922 163 L HN 0.148 nan 8.230 nan 0.000 0.443 164 I N -0.113 120.344 120.570 -0.188 0.000 2.418 164 I HA 0.607 4.777 4.170 -0.000 0.000 0.287 164 I C 0.329 176.091 176.117 -0.593 0.000 1.008 164 I CA -0.091 61.064 61.300 -0.241 0.000 1.104 164 I CB 0.894 38.826 38.000 -0.114 0.000 1.264 164 I HN 0.032 nan 8.210 nan 0.000 0.438 165 G N 3.911 112.321 108.800 -0.650 0.000 2.450 165 G HA2 0.838 4.798 3.960 -0.000 0.000 0.273 165 G HA3 0.838 4.798 3.960 -0.000 0.000 0.273 165 G C -1.943 172.724 174.900 -0.388 0.000 1.221 165 G CA 0.199 44.620 45.100 -1.131 0.000 0.900 165 G HN 0.911 nan 8.290 nan 0.000 0.483 166 A N -1.389 121.323 122.820 -0.179 0.000 2.544 166 A HA 0.621 4.941 4.320 -0.000 0.000 0.291 166 A C -1.975 175.668 177.584 0.099 0.000 1.055 166 A CA -0.518 51.550 52.037 0.051 0.000 0.651 166 A CB 0.889 19.998 19.000 0.182 0.000 1.296 166 A HN 0.970 nan 8.150 nan 0.000 0.431 167 I N 1.385 122.044 120.570 0.149 0.000 2.307 167 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 167 I C -0.706 175.631 176.117 0.367 0.000 1.021 167 I CA -0.291 61.118 61.300 0.182 0.000 1.224 167 I CB 0.484 38.554 38.000 0.116 0.000 1.376 167 I HN 0.682 nan 8.210 nan 0.000 0.470 168 W N 7.259 128.611 121.300 0.088 0.000 2.728 168 W HA 0.275 4.935 4.660 -0.000 0.000 0.324 168 W C -0.709 175.958 176.519 0.248 0.000 1.012 168 W CA -0.728 56.701 57.345 0.140 0.000 1.279 168 W CB 1.717 31.236 29.460 0.098 0.000 1.289 168 W HN 0.413 nan 8.180 nan 0.000 0.418 169 Q N 5.852 125.594 119.800 -0.096 0.000 2.311 169 Q HA 0.156 4.496 4.340 -0.000 0.000 0.272 169 Q C -1.920 173.909 176.000 -0.285 0.000 1.012 169 Q CA -1.499 54.217 55.803 -0.145 0.000 0.891 169 Q CB 0.582 29.201 28.738 -0.199 0.000 1.201 169 Q HN 0.247 nan 8.270 nan 0.000 0.391 170 P HA 0.105 nan 4.420 nan 0.000 0.274 170 P C 0.047 177.044 177.300 -0.504 0.000 1.231 170 P CA -0.187 62.368 63.100 -0.908 0.000 0.790 170 P CB 0.869 32.008 31.700 -0.934 0.000 0.951 171 T N 0.647 114.938 114.554 -0.439 0.000 2.951 171 T HA -0.007 4.343 4.350 -0.000 0.000 0.268 171 T C 0.668 175.215 174.700 -0.255 0.000 1.073 171 T CA 1.311 63.252 62.100 -0.265 0.000 1.134 171 T CB -0.082 68.689 68.868 -0.161 0.000 0.884 171 T HN 0.433 nan 8.240 nan 0.000 0.479 172 K N 0.134 120.334 120.400 -0.333 0.000 2.527 172 K HA 0.551 4.871 4.320 -0.000 0.000 0.260 172 K C -1.606 174.720 176.600 -0.456 0.000 0.937 172 K CA -0.586 55.447 56.287 -0.423 0.000 0.826 172 K CB 2.528 34.676 32.500 -0.586 0.000 1.359 172 K HN -0.024 nan 8.250 nan 0.000 0.434 173 I N 3.307 123.622 120.570 -0.425 0.000 2.595 173 I HA 0.222 4.392 4.170 -0.000 0.000 0.275 173 I C -1.103 174.894 176.117 -0.200 0.000 1.092 173 I CA -0.724 60.415 61.300 -0.268 0.000 1.145 173 I CB 0.397 38.290 38.000 -0.179 0.000 1.276 173 I HN 0.426 nan 8.210 nan 0.000 0.497 174 Y N 5.705 126.009 120.300 0.007 0.000 2.402 174 Y HA 0.332 4.881 4.550 -0.000 0.000 0.333 174 Y C 0.496 176.398 175.900 0.004 0.000 1.076 174 Y CA -0.199 57.923 58.100 0.037 0.000 1.299 174 Y CB 0.546 39.095 38.460 0.148 0.000 1.197 174 Y HN 0.358 nan 8.280 nan 0.000 0.517 175 I N 4.033 124.676 120.570 0.122 0.000 2.428 175 I HA 0.129 4.299 4.170 -0.000 0.000 0.279 175 I C -0.617 175.496 176.117 -0.006 0.000 1.040 175 I CA -0.531 60.788 61.300 0.032 0.000 1.171 175 I CB 0.866 38.836 38.000 -0.051 0.000 1.312 175 I HN 0.535 nan 8.210 nan 0.000 0.470 176 D N 6.885 127.322 120.400 0.062 0.000 2.396 176 D HA 0.219 4.859 4.640 -0.000 0.000 0.225 176 D C 0.922 177.142 176.300 -0.133 0.000 1.121 176 D CA -0.257 53.693 54.000 -0.083 0.000 0.853 176 D CB 1.434 42.106 40.800 -0.214 0.000 1.043 176 D HN 0.443 nan 8.370 nan 0.000 0.500 177 L N 3.062 124.097 121.223 -0.314 0.000 2.265 177 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 177 L C 2.101 178.938 176.870 -0.054 0.000 1.117 177 L CA 0.836 55.465 54.840 -0.352 0.000 0.782 177 L CB -0.081 41.417 42.059 -0.936 0.000 0.914 177 L HN 0.458 nan 8.230 nan 0.000 0.441 178 E N -0.282 119.927 120.200 0.016 0.000 2.209 178 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 178 E C 2.011 178.747 176.600 0.227 0.000 0.993 178 E CA 1.028 57.572 56.400 0.241 0.000 0.819 178 E CB -0.156 29.651 29.700 0.178 0.000 0.745 178 E HN 0.412 nan 8.360 nan 0.000 0.477 179 F N 0.799 120.803 119.950 0.089 0.000 2.287 179 F HA -0.169 4.358 4.527 -0.000 0.000 0.301 179 F C 1.977 177.882 175.800 0.176 0.000 1.069 179 F CA 0.891 58.878 58.000 -0.022 0.000 1.372 179 F CB -0.366 38.450 39.000 -0.306 0.000 1.056 179 F HN 0.015 nan 8.300 nan 0.000 0.523 180 L N -0.594 120.881 121.223 0.421 0.000 2.551 180 L HA -0.129 4.211 4.340 -0.000 0.000 0.228 180 L C 2.024 179.286 176.870 0.655 0.000 1.153 180 L CA 0.709 55.853 54.840 0.508 0.000 0.851 180 L CB -0.589 41.735 42.059 0.442 0.000 0.959 180 L HN 0.210 nan 8.230 nan 0.000 0.451 181 E N 0.040 120.576 120.200 0.560 0.000 2.028 181 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 181 E C 2.126 178.860 176.600 0.223 0.000 0.988 181 E CA 1.916 58.487 56.400 0.285 0.000 0.799 181 E CB -0.100 29.745 29.700 0.241 0.000 0.755 181 E HN 0.531 nan 8.360 nan 0.000 0.447 182 T N -0.299 114.434 114.554 0.298 0.000 3.067 182 T HA 0.018 4.368 4.350 -0.000 0.000 0.261 182 T C 0.890 175.727 174.700 0.230 0.000 1.110 182 T CA -0.304 61.937 62.100 0.234 0.000 1.113 182 T CB -0.190 68.836 68.868 0.263 0.000 0.917 182 T HN -0.062 nan 8.240 nan 0.000 0.499 183 L N 3.471 124.862 121.223 0.280 0.000 2.578 183 L HA 0.286 4.626 4.340 -0.000 0.000 0.279 183 L C -2.485 174.509 176.870 0.208 0.000 1.227 183 L CA -1.560 53.421 54.840 0.235 0.000 0.900 183 L CB -0.117 42.099 42.059 0.261 0.000 1.144 183 L HN -0.032 nan 8.230 nan 0.000 0.496 184 P HA 0.004 nan 4.420 nan 0.000 0.265 184 P C 0.893 178.292 177.300 0.164 0.000 1.193 184 P CA -0.275 62.902 63.100 0.128 0.000 0.765 184 P CB 0.661 32.417 31.700 0.094 0.000 0.823 185 V N 4.181 124.176 119.914 0.135 0.000 2.278 185 V HA -0.302 3.818 4.120 -0.000 0.000 0.251 185 V C 2.426 178.619 176.094 0.164 0.000 1.062 185 V CA 2.142 64.525 62.300 0.138 0.000 1.038 185 V CB -1.027 30.837 31.823 0.068 0.000 0.646 185 V HN 0.654 nan 8.190 nan 0.000 0.447 186 R N -0.261 120.309 120.500 0.117 0.000 2.105 186 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 186 R C 2.329 178.702 176.300 0.122 0.000 1.135 186 R CA 1.619 57.782 56.100 0.104 0.000 0.967 186 R CB -0.154 30.188 30.300 0.070 0.000 0.861 186 R HN 0.513 nan 8.270 nan 0.000 0.442 187 E N -0.055 120.222 120.200 0.128 0.000 2.072 187 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 187 E C 1.616 178.296 176.600 0.133 0.000 0.985 187 E CA 0.864 57.328 56.400 0.106 0.000 0.801 187 E CB -0.371 29.383 29.700 0.090 0.000 0.750 187 E HN 0.284 nan 8.360 nan 0.000 0.452 188 F N 1.677 121.663 119.950 0.060 0.000 2.026 188 F HA -0.165 4.362 4.527 -0.000 0.000 0.296 188 F C 2.284 178.110 175.800 0.043 0.000 1.133 188 F CA 1.305 59.344 58.000 0.065 0.000 1.188 188 F CB -0.509 38.557 39.000 0.110 0.000 0.968 188 F HN -0.099 nan 8.300 nan 0.000 0.476 189 I N 0.489 121.339 120.570 0.467 0.000 2.315 189 I HA -0.385 3.785 4.170 -0.000 0.000 0.251 189 I C 2.150 178.347 176.117 0.133 0.000 1.125 189 I CA 1.706 63.187 61.300 0.302 0.000 1.392 189 I CB -0.704 37.421 38.000 0.209 0.000 1.065 189 I HN 0.324 nan 8.210 nan 0.000 0.424 190 N N 1.358 120.113 118.700 0.092 0.000 2.062 190 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 190 N C 1.943 177.449 175.510 -0.006 0.000 1.042 190 N CA 1.972 55.043 53.050 0.035 0.000 0.845 190 N CB -0.557 37.953 38.487 0.039 0.000 1.024 190 N HN 0.241 nan 8.380 nan 0.000 0.424 191 G N 0.219 108.988 108.800 -0.052 0.000 2.450 191 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 191 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 191 G C 1.425 176.243 174.900 -0.137 0.000 1.130 191 G CA 0.680 45.713 45.100 -0.112 0.000 0.760 191 G HN 0.229 nan 8.290 nan 0.000 0.557 192 M N 1.224 120.737 119.600 -0.145 0.000 2.195 192 M HA -0.061 4.419 4.480 -0.000 0.000 0.260 192 M C 2.930 179.145 176.300 -0.141 0.000 1.066 192 M CA 1.105 56.299 55.300 -0.178 0.000 1.089 192 M CB -1.178 31.337 32.600 -0.142 0.000 1.377 192 M HN 0.351 nan 8.290 nan 0.000 0.411 193 A N 0.161 122.935 122.820 -0.077 0.000 1.873 193 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 193 A C 2.074 179.649 177.584 -0.014 0.000 1.193 193 A CA 1.782 53.785 52.037 -0.056 0.000 0.629 193 A CB -0.602 18.350 19.000 -0.080 0.000 0.826 193 A HN 0.418 nan 8.150 nan 0.000 0.447 194 E N -0.164 120.041 120.200 0.007 0.000 2.058 194 E HA -0.145 4.204 4.350 -0.000 0.000 0.194 194 E C 2.263 178.894 176.600 0.051 0.000 0.997 194 E CA 1.379 57.822 56.400 0.070 0.000 0.801 194 E CB -0.972 28.767 29.700 0.066 0.000 0.746 194 E HN 0.383 nan 8.360 nan 0.000 0.450 195 V N 1.878 121.774 119.914 -0.030 0.000 2.250 195 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 195 V C 2.483 178.560 176.094 -0.028 0.000 1.060 195 V CA 1.951 64.216 62.300 -0.060 0.000 1.030 195 V CB -0.576 31.150 31.823 -0.162 0.000 0.643 195 V HN 0.218 nan 8.190 nan 0.000 0.445 196 I N -0.505 120.035 120.570 -0.051 0.000 2.202 196 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 196 I C 2.625 178.864 176.117 0.204 0.000 1.091 196 I CA 1.889 63.188 61.300 -0.002 0.000 1.368 196 I CB -0.541 37.442 38.000 -0.029 0.000 1.058 196 I HN 0.321 nan 8.210 nan 0.000 0.410 197 K N 0.837 121.392 120.400 0.259 0.000 2.015 197 K HA -0.259 4.061 4.320 -0.000 0.000 0.216 197 K C 2.074 178.888 176.600 0.356 0.000 1.052 197 K CA 2.535 59.091 56.287 0.448 0.000 0.937 197 K CB -0.305 32.413 32.500 0.363 0.000 0.719 197 K HN 0.228 nan 8.250 nan 0.000 0.446 198 T N 0.804 115.510 114.554 0.253 0.000 2.565 198 T HA -0.264 4.086 4.350 -0.000 0.000 0.265 198 T C 1.862 176.666 174.700 0.174 0.000 1.082 198 T CA 2.165 64.421 62.100 0.259 0.000 1.173 198 T CB -0.596 68.392 68.868 0.200 0.000 0.864 198 T HN 0.534 nan 8.240 nan 0.000 0.425 199 A N 1.487 124.381 122.820 0.123 0.000 1.892 199 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 199 A C 2.667 180.336 177.584 0.143 0.000 1.188 199 A CA 2.407 54.507 52.037 0.104 0.000 0.631 199 A CB -1.335 17.743 19.000 0.130 0.000 0.822 199 A HN 0.597 nan 8.150 nan 0.000 0.447 200 A N 0.120 123.087 122.820 0.245 0.000 2.032 200 A HA -0.112 4.208 4.320 -0.000 0.000 0.221 200 A C 1.919 179.387 177.584 -0.194 0.000 1.165 200 A CA 1.668 53.744 52.037 0.065 0.000 0.645 200 A CB -0.811 18.225 19.000 0.060 0.000 0.807 200 A HN 1.142 nan 8.150 nan 0.000 0.453 201 I N -3.728 116.785 120.570 -0.094 0.000 3.976 201 I HA 0.214 4.384 4.170 -0.000 0.000 0.337 201 I C 1.223 177.324 176.117 -0.027 0.000 1.359 201 I CA 0.831 62.072 61.300 -0.098 0.000 1.098 201 I CB 0.398 38.403 38.000 0.008 0.000 1.027 201 I HN 0.224 nan 8.210 nan 0.000 0.394 202 S N -0.371 115.267 115.700 -0.104 0.000 3.325 202 S HA 0.229 4.699 4.470 -0.000 0.000 0.254 202 S C 0.708 175.211 174.600 -0.161 0.000 1.084 202 S CA 0.108 58.174 58.200 -0.222 0.000 0.786 202 S CB 0.266 63.015 63.200 -0.752 0.000 0.849 202 S HN 0.298 nan 8.310 nan 0.000 0.483 203 S N 0.689 116.317 115.700 -0.120 0.000 2.594 203 S HA 0.450 4.920 4.470 -0.000 0.000 0.296 203 S C 0.301 174.900 174.600 -0.003 0.000 1.124 203 S CA -0.500 57.661 58.200 -0.066 0.000 1.011 203 S CB 1.767 64.925 63.200 -0.070 0.000 1.016 203 S HN 0.318 nan 8.310 nan 0.000 0.485 204 E N 3.270 123.460 120.200 -0.017 0.000 2.072 204 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 204 E C 1.009 177.647 176.600 0.063 0.000 0.985 204 E CA 1.580 57.979 56.400 -0.002 0.000 0.801 204 E CB 0.032 29.709 29.700 -0.039 0.000 0.750 204 E HN 0.805 nan 8.360 nan 0.000 0.452 205 E N 0.799 121.021 120.200 0.036 0.000 2.085 205 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 205 E C 1.914 178.558 176.600 0.073 0.000 0.994 205 E CA 1.503 57.932 56.400 0.047 0.000 0.801 205 E CB -0.242 29.469 29.700 0.018 0.000 0.743 205 E HN 0.170 nan 8.360 nan 0.000 0.453 206 E N -0.013 120.225 120.200 0.063 0.000 2.051 206 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 206 E C 1.710 178.377 176.600 0.112 0.000 0.991 206 E CA 0.981 57.418 56.400 0.061 0.000 0.799 206 E CB -0.442 29.273 29.700 0.024 0.000 0.748 206 E HN 0.290 nan 8.360 nan 0.000 0.449 207 F N 0.909 120.863 119.950 0.007 0.000 2.095 207 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 207 F C 2.193 178.027 175.800 0.058 0.000 1.104 207 F CA 2.186 60.207 58.000 0.035 0.000 1.232 207 F CB -0.837 38.175 39.000 0.021 0.000 0.987 207 F HN 0.026 nan 8.300 nan 0.000 0.475 208 T N 0.708 115.479 114.554 0.360 0.000 2.684 208 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 208 T C 2.230 177.004 174.700 0.123 0.000 1.036 208 T CA 1.633 63.878 62.100 0.242 0.000 1.148 208 T CB -1.024 67.939 68.868 0.158 0.000 0.863 208 T HN 0.387 nan 8.240 nan 0.000 0.436 209 A N 1.406 124.280 122.820 0.091 0.000 1.892 209 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 209 A C 2.350 179.974 177.584 0.066 0.000 1.188 209 A CA 1.481 53.556 52.037 0.065 0.000 0.631 209 A CB -1.076 17.955 19.000 0.052 0.000 0.822 209 A HN 0.476 nan 8.150 nan 0.000 0.447 210 L N -0.626 120.624 121.223 0.046 0.000 1.997 210 L HA -0.305 4.035 4.340 -0.000 0.000 0.216 210 L C 2.710 179.660 176.870 0.133 0.000 1.074 210 L CA 2.132 57.021 54.840 0.082 0.000 0.763 210 L CB -0.802 41.202 42.059 -0.092 0.000 0.890 210 L HN 0.521 nan 8.230 nan 0.000 0.434 211 E N -0.220 119.996 120.200 0.027 0.000 2.114 211 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 211 E C 2.032 178.633 176.600 0.002 0.000 1.008 211 E CA 1.818 58.232 56.400 0.023 0.000 0.810 211 E CB -0.159 29.596 29.700 0.092 0.000 0.739 211 E HN 0.617 nan 8.360 nan 0.000 0.456 212 E N 0.612 120.829 120.200 0.029 0.000 2.028 212 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 212 E C 1.778 178.378 176.600 -0.001 0.000 0.984 212 E CA 1.018 57.427 56.400 0.015 0.000 0.800 212 E CB -0.196 29.524 29.700 0.033 0.000 0.758 212 E HN 0.299 nan 8.360 nan 0.000 0.448 213 N N 1.060 119.782 118.700 0.036 0.000 2.453 213 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 213 N C 1.722 177.235 175.510 0.005 0.000 1.041 213 N CA 0.360 53.442 53.050 0.053 0.000 0.900 213 N CB -0.100 38.455 38.487 0.113 0.000 0.961 213 N HN 0.107 nan 8.380 nan 0.000 0.443 214 A N 2.206 124.937 122.820 -0.149 0.000 1.873 214 A HA -0.337 3.983 4.320 -0.000 0.000 0.219 214 A C 2.156 179.551 177.584 -0.314 0.000 1.269 214 A CA 1.837 53.506 52.037 -0.613 0.000 0.671 214 A CB -0.890 17.543 19.000 -0.946 0.000 0.842 214 A HN 0.317 nan 8.150 nan 0.000 0.460 215 E N -0.677 119.397 120.200 -0.211 0.000 2.068 215 E HA -0.232 4.118 4.350 -0.000 0.000 0.207 215 E C 2.148 178.710 176.600 -0.064 0.000 1.032 215 E CA 2.345 58.673 56.400 -0.120 0.000 0.839 215 E CB -0.803 28.850 29.700 -0.079 0.000 0.758 215 E HN 0.601 nan 8.360 nan 0.000 0.457 216 T N 1.959 116.494 114.554 -0.031 0.000 2.580 216 T HA -0.182 4.168 4.350 -0.000 0.000 0.265 216 T C 2.165 176.890 174.700 0.041 0.000 1.063 216 T CA 2.078 64.186 62.100 0.014 0.000 1.170 216 T CB -0.419 68.470 68.868 0.035 0.000 0.863 216 T HN 0.215 nan 8.240 nan 0.000 0.418 217 I N 0.639 121.252 120.570 0.070 0.000 2.163 217 I HA -0.150 4.020 4.170 -0.000 0.000 0.243 217 I C 2.491 178.625 176.117 0.029 0.000 1.085 217 I CA 0.880 62.251 61.300 0.118 0.000 1.347 217 I CB -0.422 37.723 38.000 0.241 0.000 1.044 217 I HN 0.192 nan 8.210 nan 0.000 0.408 218 L N 1.268 122.485 121.223 -0.011 0.000 2.012 218 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 218 L C 2.560 179.389 176.870 -0.068 0.000 1.073 218 L CA 1.966 56.768 54.840 -0.063 0.000 0.748 218 L CB -1.107 40.904 42.059 -0.079 0.000 0.891 218 L HN 0.318 nan 8.230 nan 0.000 0.431 219 K N -0.407 119.967 120.400 -0.042 0.000 2.001 219 K HA -0.235 4.085 4.320 -0.000 0.000 0.214 219 K C 2.030 178.608 176.600 -0.037 0.000 1.050 219 K CA 1.935 58.201 56.287 -0.035 0.000 0.934 219 K CB -0.135 32.352 32.500 -0.021 0.000 0.718 219 K HN 0.274 nan 8.250 nan 0.000 0.443 220 A N 0.853 123.669 122.820 -0.006 0.000 1.884 220 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 220 A C 2.324 179.856 177.584 -0.086 0.000 1.197 220 A CA 2.320 54.353 52.037 -0.007 0.000 0.637 220 A CB -1.026 18.072 19.000 0.165 0.000 0.827 220 A HN 0.243 nan 8.150 nan 0.000 0.450 221 V N -0.289 119.578 119.914 -0.079 0.000 2.287 221 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 221 V C 2.513 178.542 176.094 -0.109 0.000 1.053 221 V CA 2.381 64.592 62.300 -0.148 0.000 1.027 221 V CB -0.841 30.750 31.823 -0.387 0.000 0.646 221 V HN 0.553 nan 8.190 nan 0.000 0.447 222 R N -0.596 119.850 120.500 -0.090 0.000 2.307 222 R HA 0.039 4.379 4.340 -0.000 0.000 0.199 222 R C 1.434 177.701 176.300 -0.055 0.000 1.000 222 R CA -0.111 55.955 56.100 -0.058 0.000 1.023 222 R CB -0.089 30.184 30.300 -0.045 0.000 0.908 222 R HN 0.353 nan 8.270 nan 0.000 0.473 223 R N 1.925 122.383 120.500 -0.070 0.000 2.784 223 R HA -0.034 4.306 4.340 -0.000 0.000 0.266 223 R C -0.363 175.897 176.300 -0.067 0.000 1.044 223 R CA 0.498 56.559 56.100 -0.066 0.000 1.151 223 R CB 0.560 30.813 30.300 -0.078 0.000 1.037 223 R HN -0.039 nan 8.270 nan 0.000 0.478 224 E N 2.648 122.816 120.200 -0.054 0.000 2.081 224 E HA 0.129 4.479 4.350 -0.000 0.000 0.281 224 E C -0.879 175.687 176.600 -0.057 0.000 0.986 224 E CA -0.566 55.805 56.400 -0.049 0.000 0.796 224 E CB 1.493 31.171 29.700 -0.035 0.000 1.085 224 E HN 0.291 nan 8.360 nan 0.000 0.398 225 V N 4.644 124.517 119.914 -0.068 0.000 2.421 225 V HA 0.011 4.131 4.120 -0.000 0.000 0.271 225 V C 0.544 176.602 176.094 -0.060 0.000 1.031 225 V CA 0.171 62.426 62.300 -0.075 0.000 1.032 225 V CB 0.685 32.451 31.823 -0.094 0.000 1.009 225 V HN 0.565 nan 8.190 nan 0.000 0.477 226 T N 9.013 123.535 114.554 -0.053 0.000 2.901 226 T HA 0.199 4.549 4.350 -0.000 0.000 0.301 226 T C -2.238 172.431 174.700 -0.051 0.000 1.012 226 T CA -0.776 61.298 62.100 -0.044 0.000 1.135 226 T CB 0.807 69.655 68.868 -0.034 0.000 0.936 226 T HN 0.453 nan 8.240 nan 0.000 0.539 227 P HA 0.135 nan 4.420 nan 0.000 0.261 227 P C 1.089 178.359 177.300 -0.051 0.000 1.173 227 P CA 1.150 64.220 63.100 -0.049 0.000 0.760 227 P CB 0.148 31.827 31.700 -0.036 0.000 0.783 228 G N 1.860 110.619 108.800 -0.068 0.000 2.258 228 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.233 228 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.233 228 G C 0.178 175.029 174.900 -0.081 0.000 1.006 228 G CA -0.236 44.827 45.100 -0.062 0.000 0.620 228 G HN 0.548 nan 8.290 nan 0.000 0.511 229 E N 0.281 120.426 120.200 -0.091 0.000 2.322 229 E HA 0.579 4.929 4.350 -0.000 0.000 0.257 229 E C -0.494 175.995 176.600 -0.185 0.000 1.155 229 E CA -0.690 55.664 56.400 -0.076 0.000 0.936 229 E CB 0.665 30.339 29.700 -0.044 0.000 1.130 229 E HN 0.407 nan 8.360 nan 0.000 0.465 230 H N 0.846 119.895 119.070 -0.036 0.000 2.589 230 H HA 0.117 4.673 4.556 -0.000 0.000 0.335 230 H C 0.674 175.941 175.328 -0.101 0.000 1.019 230 H CA -0.337 55.691 56.048 -0.033 0.000 1.213 230 H CB 1.700 31.462 29.762 0.001 0.000 1.472 230 H HN 0.565 nan 8.280 nan 0.000 0.508 231 R N 2.529 122.961 120.500 -0.112 0.000 2.189 231 R HA -0.221 4.119 4.340 -0.000 0.000 0.252 231 R C 0.321 176.340 176.300 -0.467 0.000 1.134 231 R CA 2.195 58.043 56.100 -0.421 0.000 0.954 231 R CB -0.127 29.691 30.300 -0.804 0.000 0.890 231 R HN 0.363 nan 8.270 nan 0.000 0.443 232 F N 1.184 121.199 119.950 0.108 0.000 2.645 232 F HA 0.284 4.811 4.527 -0.000 0.000 0.300 232 F C -0.118 175.665 175.800 -0.027 0.000 1.115 232 F CA -0.385 57.655 58.000 0.068 0.000 1.355 232 F CB -0.021 39.077 39.000 0.163 0.000 1.026 232 F HN -0.055 nan 8.300 nan 0.000 0.536 233 E N 1.058 121.297 120.200 0.065 0.000 2.603 233 E HA 0.226 4.576 4.350 -0.000 0.000 0.242 233 E C 1.245 177.852 176.600 0.010 0.000 1.083 233 E CA 0.863 57.264 56.400 0.001 0.000 0.950 233 E CB -0.107 29.601 29.700 0.014 0.000 0.952 233 E HN 0.611 nan 8.360 nan 0.000 0.498 234 G N 3.071 111.865 108.800 -0.011 0.000 2.278 234 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.210 234 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.210 234 G C 0.943 175.864 174.900 0.035 0.000 1.000 234 G CA 0.219 45.324 45.100 0.008 0.000 0.635 234 G HN 0.538 nan 8.290 nan 0.000 0.495 235 T N 1.069 115.668 114.554 0.076 0.000 3.084 235 T HA 0.264 4.614 4.350 -0.000 0.000 0.270 235 T C 2.002 176.776 174.700 0.123 0.000 1.008 235 T CA 1.132 63.300 62.100 0.113 0.000 0.900 235 T CB -0.194 68.781 68.868 0.178 0.000 1.084 235 T HN 0.513 nan 8.240 nan 0.000 0.538 236 E N 1.208 121.440 120.200 0.052 0.000 2.086 236 E HA -0.228 4.122 4.350 -0.000 0.000 0.200 236 E C 1.446 178.182 176.600 0.226 0.000 1.012 236 E CA 1.359 57.791 56.400 0.054 0.000 0.812 236 E CB -0.229 29.232 29.700 -0.399 0.000 0.743 236 E HN 0.522 nan 8.360 nan 0.000 0.453 237 E N 0.636 120.909 120.200 0.120 0.000 2.072 237 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 237 E C 2.285 178.941 176.600 0.093 0.000 0.982 237 E CA 0.467 56.935 56.400 0.112 0.000 0.803 237 E CB -0.309 29.432 29.700 0.068 0.000 0.755 237 E HN 0.255 nan 8.360 nan 0.000 0.453 238 I N 1.129 121.750 120.570 0.086 0.000 2.163 238 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 238 I C 2.408 178.573 176.117 0.080 0.000 1.085 238 I CA 0.784 62.130 61.300 0.077 0.000 1.347 238 I CB -0.619 37.430 38.000 0.082 0.000 1.044 238 I HN 0.080 nan 8.210 nan 0.000 0.408 239 L N 0.689 121.970 121.223 0.096 0.000 1.973 239 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 239 L C 2.525 179.404 176.870 0.015 0.000 1.073 239 L CA 1.974 56.847 54.840 0.056 0.000 0.746 239 L CB -0.887 41.180 42.059 0.013 0.000 0.891 239 L HN 0.189 nan 8.230 nan 0.000 0.433 240 K N -0.498 119.934 120.400 0.053 0.000 2.089 240 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 240 K C 1.858 178.446 176.600 -0.020 0.000 1.048 240 K CA 1.747 58.020 56.287 -0.024 0.000 0.926 240 K CB -0.355 32.187 32.500 0.070 0.000 0.714 240 K HN 0.531 nan 8.250 nan 0.000 0.448 241 A N 1.712 124.543 122.820 0.018 0.000 1.828 241 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 241 A C 2.046 179.627 177.584 -0.005 0.000 1.203 241 A CA 1.586 53.629 52.037 0.010 0.000 0.614 241 A CB -0.622 18.394 19.000 0.026 0.000 0.844 241 A HN 0.289 nan 8.150 nan 0.000 0.445 242 R N -0.055 120.448 120.500 0.004 0.000 2.134 242 R HA -0.183 4.157 4.340 -0.000 0.000 0.248 242 R C 2.038 178.314 176.300 -0.039 0.000 1.143 242 R CA 1.836 57.931 56.100 -0.008 0.000 0.957 242 R CB -1.227 29.079 30.300 0.011 0.000 0.867 242 R HN 0.695 nan 8.270 nan 0.000 0.441 243 I N 0.426 120.960 120.570 -0.059 0.000 2.202 243 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 243 I C 2.076 178.151 176.117 -0.070 0.000 1.091 243 I CA 0.932 62.177 61.300 -0.092 0.000 1.368 243 I CB -0.331 37.586 38.000 -0.139 0.000 1.058 243 I HN 0.033 nan 8.210 nan 0.000 0.410 244 L N 0.985 122.171 121.223 -0.062 0.000 2.191 244 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 244 L C 2.684 179.545 176.870 -0.016 0.000 1.103 244 L CA 1.649 56.463 54.840 -0.045 0.000 0.769 244 L CB -1.128 40.904 42.059 -0.045 0.000 0.908 244 L HN 0.173 nan 8.230 nan 0.000 0.438 245 A N -1.596 121.215 122.820 -0.014 0.000 1.883 245 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 245 A C 2.620 180.223 177.584 0.031 0.000 1.186 245 A CA 2.250 54.287 52.037 -0.001 0.000 0.624 245 A CB -0.934 18.060 19.000 -0.009 0.000 0.822 245 A HN 0.394 nan 8.150 nan 0.000 0.444 246 S N -0.881 114.832 115.700 0.023 0.000 2.338 246 S HA 0.011 4.481 4.470 -0.000 0.000 0.218 246 S C 2.286 176.928 174.600 0.069 0.000 1.032 246 S CA 1.544 59.780 58.200 0.059 0.000 0.999 246 S CB -0.598 62.610 63.200 0.013 0.000 0.905 246 S HN 0.865 nan 8.310 nan 0.000 0.439 247 A N 2.009 124.838 122.820 0.015 0.000 1.873 247 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 247 A C 2.143 179.748 177.584 0.036 0.000 1.193 247 A CA 2.232 54.271 52.037 0.003 0.000 0.629 247 A CB -0.975 18.007 19.000 -0.031 0.000 0.826 247 A HN 0.641 nan 8.150 nan 0.000 0.447 248 R N -1.326 119.202 120.500 0.047 0.000 2.112 248 R HA -0.253 4.087 4.340 -0.000 0.000 0.242 248 R C 2.266 178.663 176.300 0.162 0.000 1.137 248 R CA 2.183 58.327 56.100 0.073 0.000 0.944 248 R CB -0.649 29.680 30.300 0.049 0.000 0.857 248 R HN 0.843 nan 8.270 nan 0.000 0.435 249 H N -0.247 118.861 119.070 0.063 0.000 2.293 249 H HA -0.184 4.372 4.556 -0.000 0.000 0.300 249 H C 2.032 177.434 175.328 0.124 0.000 1.082 249 H CA 1.963 58.088 56.048 0.129 0.000 1.308 249 H CB 0.089 29.911 29.762 0.099 0.000 1.375 249 H HN 0.076 nan 8.280 nan 0.000 0.495 250 K N 0.996 121.411 120.400 0.025 0.000 2.113 250 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 250 K C 2.176 178.738 176.600 -0.063 0.000 1.047 250 K CA 1.492 57.728 56.287 -0.085 0.000 0.928 250 K CB -0.531 31.946 32.500 -0.039 0.000 0.716 250 K HN 0.337 nan 8.250 nan 0.000 0.446 251 A N -0.220 122.604 122.820 0.005 0.000 1.902 251 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 251 A C 2.203 179.809 177.584 0.037 0.000 1.181 251 A CA 1.659 53.702 52.037 0.009 0.000 0.623 251 A CB -1.040 17.976 19.000 0.026 0.000 0.818 251 A HN 0.584 nan 8.150 nan 0.000 0.443 252 Y N 1.456 121.737 120.300 -0.032 0.000 2.114 252 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 252 Y C 2.406 178.272 175.900 -0.056 0.000 1.143 252 Y CA 2.304 60.393 58.100 -0.018 0.000 1.135 252 Y CB -0.855 37.635 38.460 0.051 0.000 0.980 252 Y HN 0.212 nan 8.280 nan 0.000 0.499 253 V N -1.864 117.742 119.914 -0.514 0.000 2.594 253 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 253 V C 2.084 177.961 176.094 -0.361 0.000 1.069 253 V CA 1.783 63.712 62.300 -0.617 0.000 1.082 253 V CB -1.575 29.958 31.823 -0.483 0.000 0.680 253 V HN 0.286 nan 8.190 nan 0.000 0.469 254 V N 0.615 120.390 119.914 -0.231 0.000 2.591 254 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 254 V C 2.712 178.727 176.094 -0.132 0.000 1.053 254 V CA 2.094 64.303 62.300 -0.151 0.000 1.068 254 V CB -0.337 31.424 31.823 -0.102 0.000 0.689 254 V HN 0.629 nan 8.190 nan 0.000 0.462 255 S N -0.127 115.496 115.700 -0.129 0.000 2.481 255 S HA 0.054 4.524 4.470 -0.000 0.000 0.231 255 S C 1.958 176.495 174.600 -0.105 0.000 0.996 255 S CA 1.049 59.201 58.200 -0.081 0.000 0.942 255 S CB 0.009 63.202 63.200 -0.012 0.000 0.768 255 S HN 0.640 nan 8.310 nan 0.000 0.520 256 A N 0.874 123.573 122.820 -0.202 0.000 1.909 256 A HA 0.261 4.581 4.320 -0.000 0.000 0.209 256 A C 0.821 178.320 177.584 -0.141 0.000 1.247 256 A CA 0.387 52.310 52.037 -0.189 0.000 0.660 256 A CB -0.122 18.676 19.000 -0.337 0.000 0.910 256 A HN 0.368 nan 8.150 nan 0.000 0.465 262 G N 0.286 109.064 108.800 -0.037 0.000 3.620 262 G HA2 0.120 4.080 3.960 -0.000 0.000 0.112 262 G HA3 0.120 4.080 3.960 -0.000 0.000 0.112 262 G C 1.083 175.961 174.900 -0.037 0.000 2.274 262 G CA 0.464 45.546 45.100 -0.030 0.000 1.052 262 G HN 0.905 nan 8.290 nan 0.000 0.298 263 L N 1.747 122.936 121.223 -0.057 0.000 2.046 263 L HA 0.282 4.622 4.340 -0.000 0.000 0.208 263 L C 2.503 179.319 176.870 -0.090 0.000 1.077 263 L CA 2.912 57.709 54.840 -0.072 0.000 0.747 263 L CB -0.543 41.445 42.059 -0.118 0.000 0.896 263 L HN 0.432 nan 8.230 nan 0.000 0.432 264 R N -0.656 119.780 120.500 -0.106 0.000 2.293 264 R HA -0.117 4.223 4.340 -0.000 0.000 0.219 264 R C 1.643 177.901 176.300 -0.070 0.000 1.091 264 R CA 0.902 56.935 56.100 -0.111 0.000 1.004 264 R CB -0.212 30.024 30.300 -0.108 0.000 0.865 264 R HN 0.515 nan 8.270 nan 0.000 0.469 265 N N 0.486 119.163 118.700 -0.039 0.000 2.331 265 N HA -0.102 4.638 4.740 -0.000 0.000 0.180 265 N C 1.466 176.992 175.510 0.027 0.000 1.019 265 N CA 0.827 53.873 53.050 -0.006 0.000 0.881 265 N CB -0.025 38.468 38.487 0.011 0.000 0.972 265 N HN 0.290 nan 8.380 nan 0.000 0.435 266 L N 0.558 121.798 121.223 0.027 0.000 2.450 266 L HA -0.068 4.272 4.340 -0.000 0.000 0.224 266 L C 1.695 178.630 176.870 0.108 0.000 1.149 266 L CA 0.511 55.397 54.840 0.077 0.000 0.816 266 L CB -0.388 41.706 42.059 0.059 0.000 0.932 266 L HN 0.101 nan 8.230 nan 0.000 0.449 267 L N -0.620 120.619 121.223 0.027 0.000 2.552 267 L HA -0.062 4.278 4.340 -0.000 0.000 0.227 267 L C 1.077 177.919 176.870 -0.048 0.000 1.146 267 L CA 0.459 55.300 54.840 0.002 0.000 0.858 267 L CB -0.316 41.694 42.059 -0.082 0.000 0.969 267 L HN 0.234 nan 8.230 nan 0.000 0.451 268 N N -1.039 117.664 118.700 0.005 0.000 2.295 268 N HA -0.010 4.730 4.740 -0.000 0.000 0.221 268 N C -0.317 175.345 175.510 0.254 0.000 1.129 268 N CA -0.323 52.719 53.050 -0.013 0.000 0.836 268 N CB 0.103 38.610 38.487 0.032 0.000 1.040 268 N HN 0.191 nan 8.380 nan 0.000 0.494 269 W N 0.619 122.007 121.300 0.146 0.000 2.210 269 W HA 0.342 5.002 4.660 0.000 0.000 0.330 269 W C 1.372 178.014 176.519 0.206 0.000 1.334 269 W CA 0.959 58.396 57.345 0.155 0.000 1.227 269 W CB 0.143 29.677 29.460 0.123 0.000 1.178 269 W HN 0.278 nan 8.180 nan 0.000 0.560 270 G N 3.144 111.532 108.800 -0.686 0.000 2.284 270 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.261 270 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.261 270 G C 0.973 175.624 174.900 -0.414 0.000 0.997 270 G CA 0.913 45.577 45.100 -0.727 0.000 0.621 270 G HN 0.713 nan 8.290 nan 0.000 0.534 271 H N 0.331 119.248 119.070 -0.256 0.000 2.372 271 H HA 0.227 4.783 4.556 0.000 0.000 0.301 271 H C 2.830 178.130 175.328 -0.046 0.000 1.065 271 H CA 1.692 57.594 56.048 -0.244 0.000 1.364 271 H CB -0.368 29.398 29.762 0.006 0.000 1.406 271 H HN 0.387 nan 8.280 nan 0.000 0.521 272 S N -0.211 115.578 115.700 0.147 0.000 2.381 272 S HA -0.187 4.283 4.470 -0.000 0.000 0.230 272 S C 1.995 176.623 174.600 0.047 0.000 1.052 272 S CA 1.734 60.006 58.200 0.121 0.000 1.068 272 S CB -0.296 62.952 63.200 0.079 0.000 0.918 272 S HN 0.340 nan 8.310 nan 0.000 0.448 273 I N 0.030 120.572 120.570 -0.047 0.000 2.867 273 I HA 0.081 4.251 4.170 -0.000 0.000 0.265 273 I C 2.590 178.620 176.117 -0.145 0.000 1.162 273 I CA 0.614 61.865 61.300 -0.081 0.000 1.471 273 I CB -0.729 37.210 38.000 -0.102 0.000 1.123 273 I HN 0.385 nan 8.210 nan 0.000 0.440 274 G N 0.962 109.596 108.800 -0.276 0.000 2.469 274 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 274 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 274 G C 1.493 176.183 174.900 -0.350 0.000 1.150 274 G CA 0.880 45.728 45.100 -0.419 0.000 0.763 274 G HN 0.366 nan 8.290 nan 0.000 0.561 275 H N 0.656 119.659 119.070 -0.112 0.000 2.389 275 H HA 0.055 4.611 4.556 -0.000 0.000 0.299 275 H C 2.924 178.221 175.328 -0.051 0.000 1.081 275 H CA 1.129 57.150 56.048 -0.045 0.000 1.345 275 H CB -0.431 29.337 29.762 0.009 0.000 1.393 275 H HN 0.413 nan 8.280 nan 0.000 0.520 276 A N 1.123 123.971 122.820 0.046 0.000 1.898 276 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 276 A C 2.660 180.237 177.584 -0.012 0.000 1.181 276 A CA 1.012 53.052 52.037 0.004 0.000 0.620 276 A CB -0.661 18.334 19.000 -0.009 0.000 0.819 276 A HN 0.249 nan 8.150 nan 0.000 0.442 277 I N -0.830 119.715 120.570 -0.043 0.000 2.163 277 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 277 I C 2.533 178.625 176.117 -0.042 0.000 1.081 277 I CA 1.762 63.030 61.300 -0.053 0.000 1.353 277 I CB -0.400 37.544 38.000 -0.093 0.000 1.054 277 I HN 0.501 nan 8.210 nan 0.000 0.407 278 E N 1.651 121.819 120.200 -0.055 0.000 2.068 278 E HA -0.326 4.024 4.350 -0.000 0.000 0.207 278 E C 2.090 178.701 176.600 0.017 0.000 1.032 278 E CA 2.358 58.749 56.400 -0.016 0.000 0.839 278 E CB -0.308 29.410 29.700 0.031 0.000 0.758 278 E HN 0.430 nan 8.360 nan 0.000 0.457 279 A N 0.087 122.924 122.820 0.028 0.000 1.997 279 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 279 A C 2.335 179.927 177.584 0.013 0.000 1.172 279 A CA 1.982 54.032 52.037 0.022 0.000 0.645 279 A CB -0.705 18.301 19.000 0.011 0.000 0.813 279 A HN 0.445 nan 8.150 nan 0.000 0.454 280 I N -1.090 119.483 120.570 0.004 0.000 2.385 280 I HA -0.077 4.093 4.170 -0.000 0.000 0.244 280 I C 1.879 177.991 176.117 -0.007 0.000 1.089 280 I CA 0.673 61.970 61.300 -0.005 0.000 1.410 280 I CB -0.268 37.721 38.000 -0.017 0.000 1.117 280 I HN 0.197 nan 8.210 nan 0.000 0.429 281 L N 0.152 121.369 121.223 -0.009 0.000 2.552 281 L HA 0.016 4.356 4.340 -0.000 0.000 0.227 281 L C 1.272 178.141 176.870 -0.001 0.000 1.146 281 L CA 0.194 55.029 54.840 -0.008 0.000 0.858 281 L CB -0.769 41.280 42.059 -0.015 0.000 0.969 281 L HN 0.208 nan 8.230 nan 0.000 0.451 282 T N 1.274 115.831 114.554 0.005 0.000 2.913 282 T HA 0.185 4.535 4.350 -0.000 0.000 0.297 282 T C -1.567 173.139 174.700 0.010 0.000 1.029 282 T CA -1.285 60.823 62.100 0.013 0.000 1.104 282 T CB 1.204 70.087 68.868 0.025 0.000 0.964 282 T HN 0.014 nan 8.240 nan 0.000 0.532 283 P HA 0.176 nan 4.420 nan 0.000 0.267 283 P C 0.530 177.838 177.300 0.012 0.000 1.289 283 P CA 0.064 63.172 63.100 0.013 0.000 0.866 283 P CB 0.483 32.190 31.700 0.011 0.000 1.309 284 Q N -0.101 119.705 119.800 0.010 0.000 2.170 284 Q HA 0.003 4.343 4.340 -0.000 0.000 0.203 284 Q C 0.958 176.963 176.000 0.009 0.000 0.976 284 Q CA 1.151 56.960 55.803 0.009 0.000 0.858 284 Q CB -0.252 28.491 28.738 0.008 0.000 0.907 284 Q HN 0.281 nan 8.270 nan 0.000 0.433 285 I N 0.731 121.305 120.570 0.006 0.000 2.412 285 I HA 0.226 4.396 4.170 -0.000 0.000 0.296 285 I C 0.241 176.363 176.117 0.007 0.000 0.987 285 I CA -0.983 60.318 61.300 0.001 0.000 1.180 285 I CB 0.911 38.904 38.000 -0.011 0.000 1.340 285 I HN 0.068 nan 8.210 nan 0.000 0.455 286 L N 3.649 124.878 121.223 0.009 0.000 2.482 286 L HA 0.159 4.499 4.340 -0.000 0.000 0.242 286 L C 1.671 178.557 176.870 0.026 0.000 1.210 286 L CA -0.365 54.493 54.840 0.029 0.000 0.819 286 L CB 0.088 42.167 42.059 0.033 0.000 1.203 286 L HN 0.612 nan 8.230 nan 0.000 0.495 287 H N 0.698 119.739 119.070 -0.048 0.000 2.256 287 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 287 H C 1.812 177.065 175.328 -0.124 0.000 1.062 287 H CA 1.986 57.988 56.048 -0.078 0.000 1.283 287 H CB -0.417 29.318 29.762 -0.045 0.000 1.379 287 H HN 0.735 nan 8.280 nan 0.000 0.493 288 G N -0.165 108.606 108.800 -0.049 0.000 2.475 288 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 288 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 288 G C 1.606 176.408 174.900 -0.163 0.000 1.125 288 G CA 1.144 46.165 45.100 -0.132 0.000 0.755 288 G HN 0.531 nan 8.290 nan 0.000 0.565 289 E N -0.735 119.400 120.200 -0.109 0.000 2.051 289 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 289 E C 2.662 179.170 176.600 -0.154 0.000 0.991 289 E CA 1.214 57.557 56.400 -0.094 0.000 0.799 289 E CB -0.183 29.489 29.700 -0.047 0.000 0.748 289 E HN 0.455 nan 8.360 nan 0.000 0.449 290 C N -0.013 119.164 119.300 -0.206 0.000 2.453 290 C HA -0.081 4.378 4.460 -0.000 0.000 0.277 290 C C 2.667 177.442 174.990 -0.359 0.000 1.262 290 C CA 0.249 59.118 59.018 -0.249 0.000 1.718 290 C CB -0.681 26.906 27.740 -0.256 0.000 2.031 290 C HN 0.262 nan 8.230 nan 0.000 0.480 291 V N 1.633 121.233 119.914 -0.522 0.000 2.392 291 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 291 V C 2.708 178.544 176.094 -0.431 0.000 1.059 291 V CA 2.181 64.103 62.300 -0.630 0.000 1.051 291 V CB -1.307 30.031 31.823 -0.809 0.000 0.658 291 V HN 0.615 nan 8.190 nan 0.000 0.455 292 A N 0.196 122.840 122.820 -0.292 0.000 1.865 292 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 292 A C 2.176 179.645 177.584 -0.192 0.000 1.191 292 A CA 2.200 54.121 52.037 -0.194 0.000 0.623 292 A CB -0.560 18.375 19.000 -0.108 0.000 0.826 292 A HN 0.511 nan 8.150 nan 0.000 0.444 293 I N -0.379 120.084 120.570 -0.177 0.000 2.226 293 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 293 I C 2.723 178.723 176.117 -0.195 0.000 1.100 293 I CA 1.080 62.292 61.300 -0.146 0.000 1.374 293 I CB -0.772 37.157 38.000 -0.119 0.000 1.057 293 I HN 0.407 nan 8.210 nan 0.000 0.413 294 G N 0.830 109.468 108.800 -0.270 0.000 2.440 294 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 294 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 294 G C 1.734 176.398 174.900 -0.394 0.000 1.154 294 G CA 0.660 45.574 45.100 -0.311 0.000 0.767 294 G HN 0.221 nan 8.290 nan 0.000 0.552 295 M N -0.160 119.131 119.600 -0.514 0.000 2.067 295 M HA -0.081 4.399 4.480 -0.000 0.000 0.260 295 M C 2.742 178.810 176.300 -0.386 0.000 1.069 295 M CA 1.120 55.940 55.300 -0.800 0.000 1.117 295 M CB -0.579 31.530 32.600 -0.817 0.000 1.334 295 M HN 0.113 nan 8.290 nan 0.000 0.407 296 V N 0.573 120.377 119.914 -0.183 0.000 2.231 296 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 296 V C 2.341 178.416 176.094 -0.032 0.000 1.058 296 V CA 2.097 64.373 62.300 -0.040 0.000 1.022 296 V CB -0.711 31.095 31.823 -0.030 0.000 0.640 296 V HN 0.378 nan 8.190 nan 0.000 0.445 297 K N -0.009 120.344 120.400 -0.078 0.000 2.032 297 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 297 K C 2.128 178.709 176.600 -0.032 0.000 1.048 297 K CA 1.806 58.059 56.287 -0.056 0.000 0.927 297 K CB -0.348 32.105 32.500 -0.080 0.000 0.712 297 K HN 0.568 nan 8.250 nan 0.000 0.441 298 E N -0.668 119.486 120.200 -0.076 0.000 2.204 298 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 298 E C 1.870 178.571 176.600 0.167 0.000 0.990 298 E CA 0.874 57.276 56.400 0.003 0.000 0.821 298 E CB -0.061 29.566 29.700 -0.121 0.000 0.750 298 E HN 0.380 nan 8.360 nan 0.000 0.477 299 A N 1.419 124.354 122.820 0.192 0.000 1.873 299 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 299 A C 2.023 179.704 177.584 0.160 0.000 1.186 299 A CA 1.256 53.471 52.037 0.297 0.000 0.616 299 A CB -0.370 18.825 19.000 0.324 0.000 0.823 299 A HN 0.169 nan 8.150 nan 0.000 0.442 300 E N -0.680 119.581 120.200 0.101 0.000 2.118 300 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 300 E C 1.882 178.533 176.600 0.085 0.000 0.992 300 E CA 1.298 57.742 56.400 0.073 0.000 0.804 300 E CB -0.163 29.559 29.700 0.036 0.000 0.741 300 E HN 0.469 nan 8.360 nan 0.000 0.458 301 L N 0.603 121.873 121.223 0.079 0.000 2.046 301 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 301 L C 2.173 179.112 176.870 0.115 0.000 1.077 301 L CA 2.104 56.998 54.840 0.090 0.000 0.747 301 L CB -0.646 41.452 42.059 0.065 0.000 0.896 301 L HN 0.096 nan 8.230 nan 0.000 0.432 302 A N -0.292 122.588 122.820 0.101 0.000 1.877 302 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 302 A C 2.563 180.161 177.584 0.023 0.000 1.186 302 A CA 1.850 53.916 52.037 0.049 0.000 0.620 302 A CB -0.722 18.317 19.000 0.064 0.000 0.822 302 A HN 0.513 nan 8.150 nan 0.000 0.443 303 R N -1.223 119.309 120.500 0.053 0.000 2.091 303 R HA -0.248 4.092 4.340 -0.000 0.000 0.238 303 R C 2.159 178.484 176.300 0.041 0.000 1.136 303 R CA 2.145 58.267 56.100 0.037 0.000 0.959 303 R CB -0.563 29.768 30.300 0.052 0.000 0.856 303 R HN 0.739 nan 8.270 nan 0.000 0.437 304 H N 0.047 119.112 119.070 -0.009 0.000 2.387 304 H HA -0.104 4.452 4.556 0.000 0.000 0.299 304 H C 1.278 176.591 175.328 -0.025 0.000 1.099 304 H CA 1.720 57.761 56.048 -0.012 0.000 1.315 304 H CB 0.012 29.771 29.762 -0.005 0.000 1.380 304 H HN 0.154 nan 8.280 nan 0.000 0.513 305 L N -0.169 121.012 121.223 -0.071 0.000 2.612 305 L HA 0.221 4.561 4.340 -0.000 0.000 0.230 305 L C 1.937 178.716 176.870 -0.152 0.000 1.140 305 L CA 1.014 55.770 54.840 -0.140 0.000 0.896 305 L CB -0.099 41.909 42.059 -0.085 0.000 1.065 305 L HN 0.645 nan 8.230 nan 0.000 0.447 306 G N -0.845 107.881 108.800 -0.124 0.000 2.184 306 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.264 306 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.264 306 G C 1.162 176.007 174.900 -0.092 0.000 0.975 306 G CA 0.773 45.813 45.100 -0.099 0.000 0.642 306 G HN 0.391 nan 8.290 nan 0.000 0.536 307 I N -0.615 119.880 120.570 -0.125 0.000 2.206 307 I HA 0.147 4.317 4.170 -0.000 0.000 0.239 307 I C 1.510 177.592 176.117 -0.058 0.000 1.078 307 I CA 0.468 61.686 61.300 -0.138 0.000 1.367 307 I CB -0.203 37.630 38.000 -0.278 0.000 1.078 307 I HN 0.238 nan 8.210 nan 0.000 0.413 308 L N 1.413 122.612 121.223 -0.040 0.000 2.350 308 L HA 0.251 4.591 4.340 -0.000 0.000 0.275 308 L C 0.035 176.898 176.870 -0.013 0.000 1.099 308 L CA -0.281 54.548 54.840 -0.018 0.000 0.808 308 L CB 0.451 42.513 42.059 0.004 0.000 1.149 308 L HN -0.085 nan 8.230 nan 0.000 0.442 309 K N 2.573 122.962 120.400 -0.018 0.000 2.322 309 K HA 0.329 4.649 4.320 -0.000 0.000 0.283 309 K C 1.160 177.757 176.600 -0.004 0.000 1.042 309 K CA 0.850 57.129 56.287 -0.014 0.000 0.958 309 K CB 1.079 33.566 32.500 -0.022 0.000 0.984 309 K HN 0.756 nan 8.250 nan 0.000 0.473 310 G N 2.227 111.030 108.800 0.004 0.000 2.469 310 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 310 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 310 G C 1.258 176.165 174.900 0.012 0.000 1.136 310 G CA 1.136 46.244 45.100 0.014 0.000 0.759 310 G HN 0.455 nan 8.290 nan 0.000 0.562 311 V N 1.690 121.605 119.914 0.002 0.000 2.231 311 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 311 V C 3.342 179.433 176.094 -0.005 0.000 1.058 311 V CA 2.403 64.703 62.300 -0.001 0.000 1.022 311 V CB -1.180 30.637 31.823 -0.011 0.000 0.640 311 V HN 0.507 nan 8.190 nan 0.000 0.445 312 A N -0.466 122.337 122.820 -0.028 0.000 1.933 312 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 312 A C 2.369 179.947 177.584 -0.009 0.000 1.175 312 A CA 2.036 54.038 52.037 -0.060 0.000 0.628 312 A CB -0.694 18.247 19.000 -0.099 0.000 0.814 312 A HN 0.372 nan 8.150 nan 0.000 0.444 313 V N -0.589 119.341 119.914 0.026 0.000 2.287 313 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 313 V C 2.709 178.850 176.094 0.078 0.000 1.053 313 V CA 2.362 64.703 62.300 0.068 0.000 1.027 313 V CB -0.888 30.973 31.823 0.064 0.000 0.646 313 V HN 0.544 nan 8.190 nan 0.000 0.447 314 S N -1.164 114.571 115.700 0.058 0.000 2.423 314 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 314 S C 2.128 176.782 174.600 0.091 0.000 1.014 314 S CA 1.329 59.568 58.200 0.065 0.000 0.965 314 S CB -0.301 62.927 63.200 0.047 0.000 0.785 314 S HN 0.545 nan 8.310 nan 0.000 0.495 315 R N 0.685 121.237 120.500 0.087 0.000 2.090 315 R HA 0.082 4.422 4.340 -0.000 0.000 0.228 315 R C 2.000 178.468 176.300 0.280 0.000 1.110 315 R CA 1.097 57.278 56.100 0.136 0.000 0.973 315 R CB -0.222 30.100 30.300 0.037 0.000 0.869 315 R HN 0.380 nan 8.270 nan 0.000 0.440 316 I N 0.330 121.048 120.570 0.248 0.000 2.202 316 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 316 I C 2.179 178.478 176.117 0.302 0.000 1.091 316 I CA 0.865 62.411 61.300 0.410 0.000 1.368 316 I CB -0.156 38.055 38.000 0.352 0.000 1.058 316 I HN 0.009 nan 8.210 nan 0.000 0.410 317 V N 0.909 120.939 119.914 0.193 0.000 2.287 317 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 317 V C 2.564 178.737 176.094 0.131 0.000 1.053 317 V CA 1.676 64.055 62.300 0.132 0.000 1.027 317 V CB -0.828 31.049 31.823 0.090 0.000 0.646 317 V HN 0.336 nan 8.190 nan 0.000 0.447 318 K N -0.240 120.243 120.400 0.138 0.000 2.001 318 K HA -0.233 4.087 4.320 -0.000 0.000 0.214 318 K C 2.344 179.019 176.600 0.124 0.000 1.050 318 K CA 1.991 58.348 56.287 0.116 0.000 0.934 318 K CB -1.473 31.097 32.500 0.116 0.000 0.718 318 K HN 0.570 nan 8.250 nan 0.000 0.443 319 C N 1.355 120.767 119.300 0.186 0.000 2.393 319 C HA -0.131 4.329 4.460 -0.000 0.000 0.276 319 C C 2.850 177.953 174.990 0.188 0.000 1.215 319 C CA 0.741 59.846 59.018 0.144 0.000 1.743 319 C CB -1.111 26.644 27.740 0.025 0.000 2.044 319 C HN 0.402 nan 8.230 nan 0.000 0.464 320 L N 1.023 122.352 121.223 0.175 0.000 1.963 320 L HA -0.222 4.118 4.340 -0.000 0.000 0.220 320 L C 2.969 179.925 176.870 0.145 0.000 1.076 320 L CA 2.214 57.144 54.840 0.151 0.000 0.772 320 L CB -0.884 41.238 42.059 0.104 0.000 0.892 320 L HN 0.464 nan 8.230 nan 0.000 0.435 321 A N -0.487 122.392 122.820 0.099 0.000 1.978 321 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 321 A C 2.396 180.010 177.584 0.050 0.000 1.170 321 A CA 1.655 53.733 52.037 0.068 0.000 0.636 321 A CB -0.760 18.269 19.000 0.048 0.000 0.810 321 A HN 0.490 nan 8.150 nan 0.000 0.448 322 A N -2.337 120.503 122.820 0.034 0.000 2.125 322 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 322 A C 1.684 179.168 177.584 -0.167 0.000 1.156 322 A CA 1.261 53.254 52.037 -0.073 0.000 0.671 322 A CB -0.552 18.380 19.000 -0.113 0.000 0.794 322 A HN 0.595 nan 8.150 nan 0.000 0.459 323 Y N -1.578 118.731 120.300 0.015 0.000 2.467 323 Y HA 0.371 4.921 4.550 -0.000 0.000 0.250 323 Y C 1.731 177.654 175.900 0.038 0.000 1.155 323 Y CA 0.201 58.319 58.100 0.030 0.000 1.249 323 Y CB 0.590 39.075 38.460 0.042 0.000 1.146 323 Y HN 0.416 nan 8.280 nan 0.000 0.524 324 G N 0.172 109.055 108.800 0.138 0.000 2.176 324 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.232 324 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.232 324 G C 0.034 174.987 174.900 0.089 0.000 0.986 324 G CA -0.202 44.956 45.100 0.097 0.000 0.643 324 G HN 0.171 nan 8.290 nan 0.000 0.522 325 L N 2.567 123.851 121.223 0.102 0.000 2.371 325 L HA 0.394 4.734 4.340 -0.000 0.000 0.272 325 L C -1.216 175.674 176.870 0.035 0.000 1.124 325 L CA -1.920 52.956 54.840 0.061 0.000 0.816 325 L CB 0.808 42.900 42.059 0.054 0.000 1.129 325 L HN 0.006 nan 8.230 nan 0.000 0.448 326 P HA 0.072 nan 4.420 nan 0.000 0.271 326 P C -0.079 177.215 177.300 -0.011 0.000 1.218 326 P CA -0.181 62.917 63.100 -0.002 0.000 0.780 326 P CB 1.013 32.704 31.700 -0.016 0.000 0.901 327 T N -2.923 111.627 114.554 -0.006 0.000 3.058 327 T HA 0.222 4.572 4.350 -0.000 0.000 0.278 327 T C 0.492 175.183 174.700 -0.015 0.000 0.974 327 T CA -0.145 61.951 62.100 -0.007 0.000 0.893 327 T CB -0.235 68.642 68.868 0.015 0.000 1.138 327 T HN 0.588 nan 8.240 nan 0.000 0.529 328 S N 0.110 115.801 115.700 -0.016 0.000 2.556 328 S HA 0.588 5.058 4.470 -0.000 0.000 0.271 328 S C 0.339 174.928 174.600 -0.017 0.000 1.135 328 S CA -0.945 57.246 58.200 -0.016 0.000 0.858 328 S CB 1.226 64.421 63.200 -0.007 0.000 1.114 328 S HN 0.111 nan 8.310 nan 0.000 0.468 329 L N 1.196 122.410 121.223 -0.016 0.000 2.456 329 L HA 0.126 4.466 4.340 -0.000 0.000 0.224 329 L C 1.868 178.740 176.870 0.003 0.000 1.148 329 L CA 0.868 55.704 54.840 -0.007 0.000 0.825 329 L CB -0.309 41.751 42.059 0.002 0.000 0.937 329 L HN 0.713 nan 8.230 nan 0.000 0.450 330 K N -0.738 119.661 120.400 -0.002 0.000 2.372 330 K HA 0.029 4.349 4.320 -0.000 0.000 0.200 330 K C 0.222 176.822 176.600 -0.001 0.000 1.022 330 K CA -0.275 56.012 56.287 -0.001 0.000 1.125 330 K CB 0.160 32.655 32.500 -0.007 0.000 0.855 330 K HN 0.114 nan 8.250 nan 0.000 0.524 331 D N 1.352 121.751 120.400 -0.001 0.000 2.662 331 D HA -0.124 4.516 4.640 -0.000 0.000 0.237 331 D C 0.988 177.289 176.300 0.003 0.000 1.154 331 D CA 0.070 54.071 54.000 0.000 0.000 0.861 331 D CB 0.964 41.763 40.800 -0.001 0.000 1.146 331 D HN 0.252 nan 8.370 nan 0.000 0.518 332 A N 6.214 129.036 122.820 0.003 0.000 1.948 332 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 332 A C 2.233 179.821 177.584 0.006 0.000 1.177 332 A CA 1.132 53.171 52.037 0.004 0.000 0.636 332 A CB -0.200 18.802 19.000 0.003 0.000 0.815 332 A HN 0.661 nan 8.150 nan 0.000 0.449 333 R N -0.176 120.328 120.500 0.006 0.000 2.092 333 R HA -0.027 4.313 4.340 -0.000 0.000 0.231 333 R C 1.894 178.199 176.300 0.008 0.000 1.119 333 R CA 1.509 57.614 56.100 0.008 0.000 0.970 333 R CB -0.444 29.862 30.300 0.010 0.000 0.864 333 R HN 0.655 nan 8.270 nan 0.000 0.440 334 I N 0.083 120.656 120.570 0.006 0.000 2.439 334 I HA -0.227 3.942 4.170 -0.000 0.000 0.251 334 I C 2.373 178.496 176.117 0.009 0.000 1.139 334 I CA 0.886 62.190 61.300 0.006 0.000 1.438 334 I CB -0.237 37.763 38.000 0.001 0.000 1.085 334 I HN 0.113 nan 8.210 nan 0.000 0.427 335 R N 1.904 122.409 120.500 0.010 0.000 2.088 335 R HA -0.218 4.122 4.340 -0.000 0.000 0.232 335 R C 2.286 178.594 176.300 0.012 0.000 1.136 335 R CA 2.143 58.251 56.100 0.012 0.000 0.926 335 R CB -0.578 29.727 30.300 0.009 0.000 0.837 335 R HN 0.413 nan 8.270 nan 0.000 0.429 336 K N 0.929 121.335 120.400 0.010 0.000 2.286 336 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 336 K C 1.704 178.310 176.600 0.010 0.000 1.045 336 K CA 1.458 57.751 56.287 0.009 0.000 0.935 336 K CB -0.258 32.246 32.500 0.008 0.000 0.737 336 K HN 0.223 nan 8.250 nan 0.000 0.460 337 L N 1.295 122.524 121.223 0.010 0.000 2.554 337 L HA 0.041 4.381 4.340 -0.000 0.000 0.226 337 L C 0.100 176.976 176.870 0.011 0.000 1.137 337 L CA 0.400 55.246 54.840 0.011 0.000 0.863 337 L CB 0.087 42.152 42.059 0.010 0.000 0.985 337 L HN 0.325 nan 8.230 nan 0.000 0.451 338 T N -1.751 112.811 114.554 0.013 0.000 3.477 338 T HA 0.446 4.796 4.350 -0.000 0.000 0.277 338 T C -0.130 174.581 174.700 0.018 0.000 1.090 338 T CA -0.508 61.601 62.100 0.014 0.000 1.635 338 T CB 0.736 69.613 68.868 0.014 0.000 0.817 338 T HN 0.051 nan 8.240 nan 0.000 0.609 339 A N 0.922 123.752 122.820 0.016 0.000 2.484 339 A HA 0.631 4.951 4.320 -0.000 0.000 0.268 339 A C 1.564 179.161 177.584 0.021 0.000 1.114 339 A CA 0.560 52.608 52.037 0.018 0.000 0.780 339 A CB -0.851 18.158 19.000 0.014 0.000 1.061 339 A HN 2.055 nan 8.150 nan 0.000 0.505 340 G N 1.430 110.249 108.800 0.031 0.000 2.134 340 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.209 340 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.209 340 G C -0.046 174.879 174.900 0.042 0.000 0.993 340 G CA 0.362 45.484 45.100 0.036 0.000 0.669 340 G HN 1.003 nan 8.290 nan 0.000 0.519 341 K N 0.191 120.622 120.400 0.051 0.000 2.507 341 K HA 0.633 4.953 4.320 -0.000 0.000 0.251 341 K C -0.622 176.034 176.600 0.093 0.000 0.943 341 K CA -0.784 55.526 56.287 0.038 0.000 0.794 341 K CB 1.275 33.783 32.500 0.013 0.000 1.188 341 K HN 0.657 nan 8.250 nan 0.000 0.428 342 H N -0.399 118.671 119.070 0.000 0.000 3.008 342 H HA 0.486 5.042 4.556 -0.000 0.000 0.354 342 H C -1.545 173.784 175.328 0.001 0.000 1.252 342 H CA -0.814 55.233 56.048 -0.002 0.000 1.117 342 H CB 1.159 30.920 29.762 -0.003 0.000 1.857 342 H HN 0.457 nan 8.280 nan 0.000 0.547 343 C N 3.463 122.789 119.300 0.044 0.000 2.206 343 C HA 0.558 5.018 4.460 -0.000 0.000 0.324 343 C C 0.748 175.778 174.990 0.066 0.000 1.120 343 C CA -0.316 58.682 59.018 -0.035 0.000 1.546 343 C CB -1.501 26.249 27.740 0.016 0.000 2.023 343 C HN 0.816 nan 8.230 nan 0.000 0.448 344 S N 2.167 117.829 115.700 -0.063 0.000 2.572 344 S HA 0.165 4.635 4.470 -0.000 0.000 0.267 344 S C 0.984 175.625 174.600 0.069 0.000 1.361 344 S CA -0.358 57.904 58.200 0.103 0.000 1.009 344 S CB 0.585 63.807 63.200 0.036 0.000 0.888 344 S HN 0.511 nan 8.310 nan 0.000 0.553 345 V N 1.051 121.006 119.914 0.069 0.000 2.719 345 V HA -0.049 4.071 4.120 -0.000 0.000 0.252 345 V C 1.831 177.953 176.094 0.047 0.000 1.065 345 V CA 1.649 63.976 62.300 0.046 0.000 1.086 345 V CB -0.951 30.892 31.823 0.033 0.000 0.700 345 V HN 0.801 nan 8.190 nan 0.000 0.467 346 D N -0.414 120.014 120.400 0.046 0.000 2.194 346 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 346 D C 2.164 178.520 176.300 0.093 0.000 0.964 346 D CA 0.801 54.833 54.000 0.053 0.000 0.846 346 D CB -0.045 40.767 40.800 0.019 0.000 0.962 346 D HN 0.353 nan 8.370 nan 0.000 0.490 347 Q N 0.412 120.256 119.800 0.073 0.000 2.083 347 Q HA 0.011 4.351 4.340 -0.000 0.000 0.198 347 Q C 2.122 178.204 176.000 0.137 0.000 0.969 347 Q CA 0.906 56.778 55.803 0.116 0.000 0.838 347 Q CB -0.295 28.461 28.738 0.031 0.000 0.900 347 Q HN 0.251 nan 8.270 nan 0.000 0.436 348 L N -0.634 120.632 121.223 0.072 0.000 1.961 348 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 348 L C 2.305 179.206 176.870 0.052 0.000 1.072 348 L CA 1.222 56.089 54.840 0.044 0.000 0.749 348 L CB -0.598 41.475 42.059 0.024 0.000 0.889 348 L HN 0.328 nan 8.230 nan 0.000 0.432 349 M N -0.954 118.685 119.600 0.066 0.000 2.260 349 M HA -0.244 4.236 4.480 -0.000 0.000 0.261 349 M C 2.228 178.588 176.300 0.099 0.000 1.066 349 M CA 1.697 57.036 55.300 0.065 0.000 1.082 349 M CB -1.241 31.398 32.600 0.065 0.000 1.388 349 M HN 0.219 nan 8.290 nan 0.000 0.419 350 F N 1.373 121.321 119.950 -0.004 0.000 2.094 350 F HA -0.079 4.448 4.527 0.000 0.000 0.291 350 F C 1.975 177.773 175.800 -0.003 0.000 1.109 350 F CA 1.509 59.506 58.000 -0.005 0.000 1.221 350 F CB -0.858 38.136 39.000 -0.009 0.000 1.014 350 F HN 0.239 nan 8.300 nan 0.000 0.473 351 N N 0.143 118.717 118.700 -0.210 0.000 2.091 351 N HA -0.272 4.468 4.740 -0.000 0.000 0.193 351 N C 1.950 177.318 175.510 -0.238 0.000 1.021 351 N CA 1.806 54.680 53.050 -0.294 0.000 0.862 351 N CB -0.291 38.150 38.487 -0.077 0.000 1.018 351 N HN 0.368 nan 8.380 nan 0.000 0.429 352 M N 0.350 119.875 119.600 -0.126 0.000 2.213 352 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 352 M C 2.171 178.406 176.300 -0.108 0.000 1.062 352 M CA 0.843 56.096 55.300 -0.078 0.000 1.105 352 M CB -0.124 32.461 32.600 -0.026 0.000 1.385 352 M HN 0.219 nan 8.290 nan 0.000 0.417 353 A N -0.221 122.504 122.820 -0.159 0.000 2.168 353 A HA 0.005 4.325 4.320 -0.000 0.000 0.215 353 A C 1.094 178.568 177.584 -0.183 0.000 1.152 353 A CA 0.693 52.648 52.037 -0.136 0.000 0.716 353 A CB -0.378 18.572 19.000 -0.083 0.000 0.794 353 A HN 0.321 nan 8.150 nan 0.000 0.465 354 L N 1.447 122.505 121.223 -0.275 0.000 2.727 354 L HA 0.300 4.640 4.340 -0.000 0.000 0.237 354 L C -0.946 175.835 176.870 -0.149 0.000 1.370 354 L CA 0.347 55.046 54.840 -0.235 0.000 1.248 354 L CB -1.263 40.610 42.059 -0.309 0.000 1.556 354 L HN 0.276 nan 8.230 nan 0.000 0.420 362 K N 0.942 121.355 120.400 0.022 0.000 2.652 362 K HA 0.498 4.818 4.320 -0.000 0.000 0.249 362 K C -1.089 175.526 176.600 0.024 0.000 0.986 362 K CA -0.614 55.688 56.287 0.025 0.000 0.867 362 K CB 2.563 35.078 32.500 0.026 0.000 1.201 362 K HN -0.179 nan 8.250 nan 0.000 0.450 363 K N 1.658 122.074 120.400 0.026 0.000 2.098 363 K HA 0.311 4.631 4.320 -0.000 0.000 0.257 363 K C -0.432 176.190 176.600 0.037 0.000 0.999 363 K CA -0.443 55.859 56.287 0.026 0.000 0.924 363 K CB 0.708 33.222 32.500 0.023 0.000 1.028 363 K HN 0.242 nan 8.250 nan 0.000 0.466 364 K N 1.817 122.240 120.400 0.038 0.000 2.183 364 K HA 0.483 4.803 4.320 -0.000 0.000 0.274 364 K C -0.418 176.224 176.600 0.070 0.000 1.009 364 K CA -0.255 56.063 56.287 0.052 0.000 0.888 364 K CB 0.741 33.267 32.500 0.042 0.000 1.078 364 K HN 0.413 nan 8.250 nan 0.000 0.459 365 I N 1.790 122.415 120.570 0.091 0.000 2.722 365 I HA 0.168 4.338 4.170 -0.000 0.000 0.295 365 I C -0.592 175.626 176.117 0.167 0.000 1.161 365 I CA -1.353 60.020 61.300 0.122 0.000 1.032 365 I CB 2.371 40.436 38.000 0.109 0.000 1.244 365 I HN 0.187 nan 8.210 nan 0.000 0.421 366 V N 6.192 126.248 119.914 0.237 0.000 2.405 366 V HA 0.236 4.356 4.120 -0.000 0.000 0.264 366 V C 0.153 176.450 176.094 0.337 0.000 1.048 366 V CA -0.052 62.422 62.300 0.290 0.000 0.966 366 V CB 0.474 32.534 31.823 0.395 0.000 1.015 366 V HN 0.385 nan 8.190 nan 0.000 0.477 367 L N 6.159 127.511 121.223 0.216 0.000 2.309 367 L HA 0.560 4.900 4.340 -0.000 0.000 0.282 367 L C -0.286 176.634 176.870 0.083 0.000 1.036 367 L CA -0.523 54.418 54.840 0.170 0.000 0.806 367 L CB 1.643 43.768 42.059 0.111 0.000 1.220 367 L HN 0.404 nan 8.230 nan 0.000 0.429 368 L N 1.682 122.905 121.223 0.001 0.000 2.307 368 L HA 0.269 4.609 4.340 -0.000 0.000 0.282 368 L C 1.080 177.938 176.870 -0.020 0.000 1.051 368 L CA -0.020 54.754 54.840 -0.110 0.000 0.804 368 L CB 1.857 43.745 42.059 -0.285 0.000 1.197 368 L HN 0.697 nan 8.230 nan 0.000 0.431 369 S N 1.986 117.693 115.700 0.012 0.000 2.439 369 S HA 0.313 4.783 4.470 -0.000 0.000 0.224 369 S C 0.391 174.979 174.600 -0.020 0.000 1.029 369 S CA 0.612 58.844 58.200 0.053 0.000 0.946 369 S CB 0.288 63.554 63.200 0.111 0.000 0.797 369 S HN 0.787 nan 8.310 nan 0.000 0.504 370 A N -0.043 122.734 122.820 -0.072 0.000 2.597 370 A HA 0.539 4.859 4.320 -0.000 0.000 0.292 370 A C -1.174 176.304 177.584 -0.178 0.000 1.057 370 A CA -0.829 51.144 52.037 -0.107 0.000 0.674 370 A CB 0.219 19.172 19.000 -0.078 0.000 1.278 370 A HN 0.279 nan 8.150 nan 0.000 0.416 371 I N 2.018 122.450 120.570 -0.229 0.000 2.680 371 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 371 I C 1.440 177.411 176.117 -0.243 0.000 1.144 371 I CA 2.122 63.220 61.300 -0.337 0.000 1.370 371 I CB -0.074 37.610 38.000 -0.527 0.000 1.420 371 I HN 1.346 nan 8.210 nan 0.000 0.540 372 G N 4.020 112.692 108.800 -0.213 0.000 2.253 372 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.209 372 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.209 372 G C 0.293 175.124 174.900 -0.115 0.000 0.997 372 G CA -0.247 44.772 45.100 -0.136 0.000 0.640 372 G HN 0.487 nan 8.290 nan 0.000 0.496 373 T N 3.945 118.425 114.554 -0.125 0.000 2.892 373 T HA 0.587 4.937 4.350 -0.000 0.000 0.311 373 T C -2.774 171.875 174.700 -0.085 0.000 1.033 373 T CA -0.897 61.152 62.100 -0.085 0.000 0.991 373 T CB 3.112 71.944 68.868 -0.060 0.000 0.981 373 T HN 0.217 nan 8.240 nan 0.000 0.457 374 P HA 0.065 nan 4.420 nan 0.000 0.275 374 P C 0.266 177.580 177.300 0.024 0.000 1.228 374 P CA -0.494 62.577 63.100 -0.049 0.000 0.786 374 P CB 1.114 32.790 31.700 -0.040 0.000 0.927 375 Y N 2.426 122.696 120.300 -0.050 0.000 2.193 375 Y HA -0.146 4.404 4.550 0.000 0.000 0.285 375 Y C 0.813 176.705 175.900 -0.012 0.000 1.166 375 Y CA 1.736 59.821 58.100 -0.024 0.000 1.181 375 Y CB 0.251 38.707 38.460 -0.006 0.000 0.976 375 Y HN 0.451 nan 8.280 nan 0.000 0.520 376 E N -2.444 117.687 120.200 -0.115 0.000 2.459 376 E HA 0.245 4.595 4.350 -0.000 0.000 0.275 376 E C -0.291 176.272 176.600 -0.061 0.000 0.987 376 E CA 0.027 56.322 56.400 -0.175 0.000 0.828 376 E CB 1.755 31.371 29.700 -0.139 0.000 1.428 376 E HN -0.018 nan 8.360 nan 0.000 0.457 377 T N -0.314 114.208 114.554 -0.054 0.000 3.332 377 T HA 0.332 4.682 4.350 -0.000 0.000 0.246 377 T C 0.010 174.705 174.700 -0.009 0.000 0.943 377 T CA -0.363 61.724 62.100 -0.022 0.000 0.922 377 T CB -0.729 68.125 68.868 -0.024 0.000 1.086 377 T HN 0.480 nan 8.240 nan 0.000 0.590 378 R N -1.600 118.905 120.500 0.008 0.000 2.979 378 R HA 0.639 4.979 4.340 -0.000 0.000 0.286 378 R C -1.624 174.710 176.300 0.057 0.000 0.972 378 R CA -1.263 54.851 56.100 0.023 0.000 0.828 378 R CB 0.079 30.385 30.300 0.010 0.000 1.368 378 R HN 0.045 nan 8.270 nan 0.000 0.511 379 A N 1.378 124.236 122.820 0.064 0.000 2.440 379 A HA 0.526 4.846 4.320 -0.000 0.000 0.251 379 A C -0.246 177.393 177.584 0.092 0.000 1.089 379 A CA -0.198 51.894 52.037 0.092 0.000 0.779 379 A CB 0.420 19.469 19.000 0.082 0.000 1.022 379 A HN 0.565 nan 8.150 nan 0.000 0.492 380 S N 0.110 115.883 115.700 0.122 0.000 2.713 380 S HA 0.515 4.985 4.470 -0.000 0.000 0.283 380 S C -0.123 174.533 174.600 0.094 0.000 1.161 380 S CA -0.623 57.654 58.200 0.127 0.000 0.999 380 S CB 1.461 64.780 63.200 0.198 0.000 1.039 380 S HN 0.585 nan 8.310 nan 0.000 0.548 381 V N 2.372 122.335 119.914 0.082 0.000 2.364 381 V HA 0.388 4.508 4.120 -0.000 0.000 0.272 381 V C -0.242 175.885 176.094 0.056 0.000 1.036 381 V CA -0.484 61.852 62.300 0.060 0.000 0.880 381 V CB 0.735 32.588 31.823 0.049 0.000 0.991 381 V HN 0.595 nan 8.190 nan 0.000 0.460 382 V N 3.607 123.551 119.914 0.051 0.000 2.667 382 V HA 0.731 4.851 4.120 -0.000 0.000 0.308 382 V C 0.635 176.753 176.094 0.040 0.000 1.048 382 V CA -0.756 61.572 62.300 0.046 0.000 0.928 382 V CB 1.981 33.834 31.823 0.050 0.000 1.004 382 V HN 0.975 nan 8.190 nan 0.000 0.444 383 A N 2.491 125.335 122.820 0.041 0.000 2.440 383 A HA 0.260 4.580 4.320 -0.000 0.000 0.251 383 A C 1.076 178.680 177.584 0.034 0.000 1.089 383 A CA -0.196 51.863 52.037 0.037 0.000 0.779 383 A CB -0.317 18.707 19.000 0.039 0.000 1.022 383 A HN 0.914 nan 8.150 nan 0.000 0.492 384 N N 1.135 119.853 118.700 0.030 0.000 2.192 384 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 384 N C 1.600 177.124 175.510 0.023 0.000 1.013 384 N CA 1.837 54.903 53.050 0.026 0.000 0.863 384 N CB -0.000 38.503 38.487 0.027 0.000 0.990 384 N HN 0.785 nan 8.380 nan 0.000 0.430 385 E N 0.589 120.805 120.200 0.026 0.000 2.047 385 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 385 E C 0.960 177.574 176.600 0.022 0.000 0.987 385 E CA 0.968 57.383 56.400 0.025 0.000 0.799 385 E CB -0.572 29.148 29.700 0.033 0.000 0.752 385 E HN 0.447 nan 8.360 nan 0.000 0.449 386 D N 1.137 121.564 120.400 0.044 0.000 2.144 386 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 386 D C 2.254 178.534 176.300 -0.034 0.000 0.984 386 D CA 0.764 54.798 54.000 0.056 0.000 0.834 386 D CB -0.069 40.813 40.800 0.138 0.000 0.955 386 D HN 0.226 nan 8.370 nan 0.000 0.465 387 I N 0.848 121.414 120.570 -0.008 0.000 2.179 387 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 387 I C 2.487 178.578 176.117 -0.045 0.000 1.088 387 I CA 0.921 62.208 61.300 -0.022 0.000 1.357 387 I CB -0.265 37.736 38.000 0.002 0.000 1.051 387 I HN -0.157 nan 8.210 nan 0.000 0.409 388 R N 0.432 120.915 120.500 -0.028 0.000 2.261 388 R HA -0.156 4.184 4.340 -0.000 0.000 0.236 388 R C 2.180 178.447 176.300 -0.055 0.000 1.141 388 R CA 1.546 57.629 56.100 -0.027 0.000 1.001 388 R CB -0.296 30.000 30.300 -0.007 0.000 0.866 388 R HN 0.503 nan 8.270 nan 0.000 0.468 389 V N -1.939 117.910 119.914 -0.109 0.000 2.825 389 V HA -0.045 4.075 4.120 -0.000 0.000 0.246 389 V C 1.986 177.977 176.094 -0.172 0.000 1.068 389 V CA 1.083 63.289 62.300 -0.157 0.000 1.088 389 V CB 0.077 31.733 31.823 -0.278 0.000 0.733 389 V HN 0.121 nan 8.190 nan 0.000 0.468 390 V N -1.890 117.917 119.914 -0.178 0.000 2.719 390 V HA 0.013 4.133 4.120 -0.000 0.000 0.252 390 V C 2.384 178.436 176.094 -0.071 0.000 1.065 390 V CA 1.331 63.556 62.300 -0.125 0.000 1.086 390 V CB -0.915 30.850 31.823 -0.098 0.000 0.700 390 V HN 0.402 nan 8.190 nan 0.000 0.467 391 L N 0.980 122.168 121.223 -0.058 0.000 2.209 391 L HA 0.423 4.763 4.340 -0.000 0.000 0.207 391 L C 1.857 178.712 176.870 -0.024 0.000 1.094 391 L CA 0.683 55.504 54.840 -0.032 0.000 0.790 391 L CB -1.840 40.209 42.059 -0.017 0.000 0.932 391 L HN 0.421 nan 8.230 nan 0.000 0.447 392 A N 2.071 124.872 122.820 -0.033 0.000 2.587 392 A HA 0.237 4.557 4.320 -0.000 0.000 0.233 392 A C -1.481 176.089 177.584 -0.023 0.000 1.049 392 A CA -0.617 51.406 52.037 -0.024 0.000 0.754 392 A CB -1.053 17.928 19.000 -0.031 0.000 0.977 392 A HN 0.195 nan 8.150 nan 0.000 0.509 393 P HA 0.000 nan 4.420 nan 0.000 0.216 393 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 393 P CB 0.000 31.687 31.700 -0.021 0.000 0.726