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 3oqn_1_A DATA FIRST_RESID 2 DATA SEQUENCE MNITIYDVAR EANVSMATVS RVVNGNPNVK PTTRKKVLEA IERLGYRPNA DATA SEQUENCE VARGLASKKT TTVGVIIPDI SSIFYSELAR GIEDIATMYK YNIILSNSDQ DATA SEQUENCE NMEKELHLLN TMLGKQVDGI VFMGGNITDE HVAEFKRSPV PIVLAASVEE DATA SEQUENCE QEETPSVAID YEQAIYDAVK LLVDKGHTDI AFVSGPMAEP INRSKKLQGY DATA SEQUENCE KRALEEANLP FNEQFVAEGD YTYDSGLEAL QHLMSLDKKP TAILSATDEM DATA SEQUENCE ALGIIHAAQD QGLSIPEDLD IIGFDNTRLS LMVRPQLSTV VQPTYDIGAV DATA SEQUENCE AMRLLTKLMN KEPVEEHIVE LPHRIELRKS TK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.326 176.300 0.043 0.000 1.140 2 M CA 0.000 55.312 55.300 0.020 0.000 0.988 2 M CB 0.000 32.601 32.600 0.002 0.000 1.302 3 N N 5.405 124.132 118.700 0.044 0.000 2.399 3 N HA 0.437 5.145 4.740 -0.054 0.000 0.259 3 N C 0.222 175.781 175.510 0.083 0.000 1.160 3 N CA 0.396 53.477 53.050 0.051 0.000 0.946 3 N CB 0.478 38.987 38.487 0.035 0.000 1.156 3 N HN 0.686 nan 8.380 nan 0.000 0.489 4 I N -0.910 119.720 120.570 0.100 0.000 4.936 4 I HA -0.308 3.830 4.170 -0.054 0.000 0.126 4 I C 0.148 176.418 176.117 0.256 0.000 1.225 4 I CA 0.085 61.477 61.300 0.154 0.000 2.654 4 I CB -2.079 36.013 38.000 0.153 0.000 2.044 4 I HN 0.394 nan 8.210 nan 0.000 0.324 5 T N 1.011 115.692 114.554 0.212 0.000 2.910 5 T HA 0.610 4.928 4.350 -0.054 0.000 0.279 5 T C 1.133 175.911 174.700 0.130 0.000 0.989 5 T CA -0.197 62.060 62.100 0.260 0.000 0.968 5 T CB 2.364 71.339 68.868 0.178 0.000 1.135 5 T HN 0.414 nan 8.240 nan 0.000 0.562 6 I N -0.090 120.543 120.570 0.104 0.000 2.208 6 I HA -0.113 4.025 4.170 -0.054 0.000 0.245 6 I C 2.168 178.233 176.117 -0.086 0.000 1.097 6 I CA 1.544 62.754 61.300 -0.151 0.000 1.363 6 I CB -0.260 37.733 38.000 -0.012 0.000 1.051 6 I HN 0.813 nan 8.210 nan 0.000 0.413 7 Y N 1.780 122.046 120.300 -0.057 0.000 2.207 7 Y HA -0.327 4.191 4.550 -0.054 0.000 0.287 7 Y C 2.219 178.085 175.900 -0.056 0.000 1.156 7 Y CA 1.927 59.999 58.100 -0.046 0.000 1.182 7 Y CB -0.409 38.041 38.460 -0.016 0.000 0.979 7 Y HN 0.298 nan 8.280 nan 0.000 0.521 8 D N -0.677 119.807 120.400 0.140 0.000 2.097 8 D HA -0.188 4.420 4.640 -0.054 0.000 0.195 8 D C 2.322 178.577 176.300 -0.076 0.000 0.989 8 D CA 1.845 55.886 54.000 0.067 0.000 0.827 8 D CB -0.238 40.611 40.800 0.083 0.000 0.966 8 D HN 0.315 nan 8.370 nan 0.000 0.456 9 V N 1.788 121.606 119.914 -0.160 0.000 2.407 9 V HA -0.248 3.840 4.120 -0.054 0.000 0.248 9 V C 2.576 178.550 176.094 -0.200 0.000 1.055 9 V CA 1.698 63.872 62.300 -0.211 0.000 1.049 9 V CB -0.679 30.916 31.823 -0.380 0.000 0.662 9 V HN 0.163 nan 8.190 nan 0.000 0.455 10 A N -0.021 122.650 122.820 -0.248 0.000 1.865 10 A HA -0.247 4.041 4.320 -0.054 0.000 0.217 10 A C 2.391 179.829 177.584 -0.243 0.000 1.191 10 A CA 2.045 53.923 52.037 -0.264 0.000 0.623 10 A CB -0.518 18.261 19.000 -0.367 0.000 0.826 10 A HN 0.488 nan 8.150 nan 0.000 0.444 11 R N -1.036 119.293 120.500 -0.286 0.000 2.070 11 R HA -0.111 4.197 4.340 -0.054 0.000 0.232 11 R C 2.349 178.583 176.300 -0.110 0.000 1.138 11 R CA 1.261 57.249 56.100 -0.187 0.000 0.936 11 R CB -0.398 29.817 30.300 -0.141 0.000 0.839 11 R HN 0.524 nan 8.270 nan 0.000 0.429 12 E N 0.737 120.882 120.200 -0.090 0.000 2.065 12 E HA -0.205 4.113 4.350 -0.054 0.000 0.201 12 E C 1.551 178.112 176.600 -0.064 0.000 1.016 12 E CA 1.818 58.181 56.400 -0.060 0.000 0.818 12 E CB -0.153 29.517 29.700 -0.049 0.000 0.749 12 E HN 0.342 nan 8.360 nan 0.000 0.453 13 A N 0.593 123.363 122.820 -0.083 0.000 2.252 13 A HA -0.041 4.246 4.320 -0.054 0.000 0.207 13 A C 0.564 178.105 177.584 -0.071 0.000 1.194 13 A CA 0.612 52.606 52.037 -0.073 0.000 0.809 13 A CB -0.487 18.463 19.000 -0.083 0.000 0.814 13 A HN 0.403 nan 8.150 nan 0.000 0.482 14 N N -1.223 117.430 118.700 -0.079 0.000 2.696 14 N HA -0.157 4.551 4.740 -0.054 0.000 0.256 14 N C -0.089 175.376 175.510 -0.075 0.000 1.031 14 N CA 0.945 53.952 53.050 -0.072 0.000 0.730 14 N CB -1.305 37.152 38.487 -0.050 0.000 0.894 14 N HN 1.061 nan 8.380 nan 0.000 0.544 15 V N -4.063 115.791 119.914 -0.099 0.000 3.427 15 V HA 0.858 4.946 4.120 -0.054 0.000 0.311 15 V C 0.002 176.023 176.094 -0.121 0.000 1.473 15 V CA -0.024 62.221 62.300 -0.092 0.000 0.978 15 V CB 1.457 33.230 31.823 -0.083 0.000 1.101 15 V HN 0.472 nan 8.190 nan 0.000 0.481 16 S N -0.955 114.679 115.700 -0.110 0.000 2.566 16 S HA 0.560 4.997 4.470 -0.054 0.000 0.298 16 S C 0.700 175.226 174.600 -0.124 0.000 1.083 16 S CA -0.273 57.855 58.200 -0.121 0.000 0.978 16 S CB 1.680 64.835 63.200 -0.074 0.000 1.073 16 S HN 0.818 nan 8.310 nan 0.000 0.491 17 M N 1.679 121.198 119.600 -0.136 0.000 2.113 17 M HA -0.231 4.217 4.480 -0.054 0.000 0.255 17 M C 2.505 178.772 176.300 -0.054 0.000 1.073 17 M CA 2.539 57.784 55.300 -0.093 0.000 1.091 17 M CB -0.972 31.617 32.600 -0.019 0.000 1.309 17 M HN 0.998 nan 8.290 nan 0.000 0.407 18 A N -0.448 122.351 122.820 -0.035 0.000 1.873 18 A HA -0.211 4.077 4.320 -0.054 0.000 0.218 18 A C 2.107 179.673 177.584 -0.031 0.000 1.193 18 A CA 2.536 54.560 52.037 -0.022 0.000 0.629 18 A CB -1.328 17.662 19.000 -0.016 0.000 0.826 18 A HN 0.538 nan 8.150 nan 0.000 0.447 19 T N -0.174 114.354 114.554 -0.043 0.000 2.708 19 T HA -0.135 4.182 4.350 -0.054 0.000 0.266 19 T C 1.907 176.576 174.700 -0.051 0.000 1.037 19 T CA 1.678 63.752 62.100 -0.044 0.000 1.146 19 T CB -0.614 68.224 68.868 -0.050 0.000 0.865 19 T HN 0.188 nan 8.240 nan 0.000 0.435 20 V N 1.571 121.440 119.914 -0.074 0.000 2.282 20 V HA -0.218 3.869 4.120 -0.054 0.000 0.249 20 V C 2.720 178.778 176.094 -0.061 0.000 1.057 20 V CA 2.118 64.363 62.300 -0.093 0.000 1.032 20 V CB -1.111 30.624 31.823 -0.147 0.000 0.645 20 V HN 0.553 nan 8.190 nan 0.000 0.447 21 S N -0.247 115.428 115.700 -0.041 0.000 2.374 21 S HA -0.262 4.176 4.470 -0.054 0.000 0.227 21 S C 2.177 176.775 174.600 -0.002 0.000 1.037 21 S CA 1.907 60.102 58.200 -0.008 0.000 1.024 21 S CB -0.262 62.938 63.200 0.001 0.000 0.861 21 S HN 0.611 nan 8.310 nan 0.000 0.456 22 R N 0.146 120.639 120.500 -0.011 0.000 2.070 22 R HA -0.038 4.270 4.340 -0.054 0.000 0.233 22 R C 2.356 178.651 176.300 -0.008 0.000 1.137 22 R CA 1.640 57.735 56.100 -0.008 0.000 0.945 22 R CB -0.956 29.337 30.300 -0.013 0.000 0.845 22 R HN 0.371 nan 8.270 nan 0.000 0.430 23 V N 1.103 121.008 119.914 -0.015 0.000 2.231 23 V HA -0.260 3.828 4.120 -0.054 0.000 0.248 23 V C 2.542 178.638 176.094 0.003 0.000 1.054 23 V CA 1.947 64.239 62.300 -0.012 0.000 1.015 23 V CB -0.653 31.155 31.823 -0.024 0.000 0.638 23 V HN 0.109 nan 8.190 nan 0.000 0.444 24 V N 0.669 120.590 119.914 0.012 0.000 2.250 24 V HA -0.332 3.756 4.120 -0.054 0.000 0.250 24 V C 2.302 178.418 176.094 0.036 0.000 1.060 24 V CA 2.524 64.853 62.300 0.048 0.000 1.030 24 V CB -0.922 30.955 31.823 0.089 0.000 0.643 24 V HN 0.593 nan 8.190 nan 0.000 0.445 25 N N -0.072 118.643 118.700 0.024 0.000 2.309 25 N HA -0.044 4.664 4.740 -0.054 0.000 0.182 25 N C 1.534 177.045 175.510 0.003 0.000 1.018 25 N CA 1.392 54.449 53.050 0.013 0.000 0.876 25 N CB 0.329 38.822 38.487 0.009 0.000 0.972 25 N HN 0.688 nan 8.380 nan 0.000 0.434 26 G N 1.122 109.923 108.800 0.002 0.000 2.131 26 G HA2 -0.233 3.695 3.960 -0.054 0.000 0.201 26 G HA3 -0.233 3.695 3.960 -0.054 0.000 0.201 26 G C -0.094 174.803 174.900 -0.005 0.000 1.000 26 G CA -0.288 44.811 45.100 -0.003 0.000 0.680 26 G HN 0.351 nan 8.290 nan 0.000 0.514 27 N N 0.825 119.522 118.700 -0.005 0.000 2.454 27 N HA 0.238 4.946 4.740 -0.054 0.000 0.260 27 N C -0.639 174.866 175.510 -0.007 0.000 1.218 27 N CA -1.027 52.020 53.050 -0.006 0.000 0.904 27 N CB 1.258 39.742 38.487 -0.006 0.000 1.065 27 N HN 0.080 nan 8.380 nan 0.000 0.462 28 P HA 0.025 nan 4.420 nan 0.000 0.225 28 P C -0.447 176.849 177.300 -0.008 0.000 1.156 28 P CA 0.913 64.009 63.100 -0.007 0.000 0.787 28 P CB 0.117 31.813 31.700 -0.007 0.000 0.802 29 N N 0.252 118.947 118.700 -0.008 0.000 3.167 29 N HA 0.154 4.862 4.740 -0.054 0.000 0.318 29 N C -0.643 174.860 175.510 -0.011 0.000 1.268 29 N CA -0.142 52.903 53.050 -0.008 0.000 1.197 29 N CB -0.355 38.128 38.487 -0.008 0.000 1.464 29 N HN 0.032 nan 8.380 nan 0.000 0.555 30 V N -2.472 117.435 119.914 -0.011 0.000 2.841 30 V HA 0.399 4.487 4.120 -0.054 0.000 0.310 30 V C -0.218 175.868 176.094 -0.013 0.000 1.090 30 V CA -1.363 60.929 62.300 -0.014 0.000 0.930 30 V CB 2.077 33.891 31.823 -0.015 0.000 1.014 30 V HN 0.073 nan 8.190 nan 0.000 0.425 31 K N 3.592 123.984 120.400 -0.014 0.000 2.339 31 K HA 0.360 4.648 4.320 -0.054 0.000 0.286 31 K C -1.791 174.801 176.600 -0.013 0.000 1.050 31 K CA -1.665 54.614 56.287 -0.013 0.000 0.956 31 K CB 1.498 33.990 32.500 -0.014 0.000 0.990 31 K HN 0.479 nan 8.250 nan 0.000 0.475 32 P HA -0.198 nan 4.420 nan 0.000 0.218 32 P C 0.336 177.629 177.300 -0.011 0.000 1.147 32 P CA 1.441 64.534 63.100 -0.010 0.000 0.827 32 P CB 0.297 31.992 31.700 -0.009 0.000 0.778 33 T N -2.692 111.855 114.554 -0.012 0.000 2.937 33 T HA -0.046 4.272 4.350 -0.054 0.000 0.260 33 T C 1.686 176.376 174.700 -0.017 0.000 1.051 33 T CA 1.520 63.612 62.100 -0.013 0.000 1.141 33 T CB -0.980 67.881 68.868 -0.013 0.000 0.879 33 T HN 0.161 nan 8.240 nan 0.000 0.459 34 T N 2.069 116.612 114.554 -0.019 0.000 2.770 34 T HA -0.045 4.273 4.350 -0.054 0.000 0.263 34 T C 2.025 176.710 174.700 -0.026 0.000 1.039 34 T CA 1.058 63.143 62.100 -0.024 0.000 1.142 34 T CB -0.150 68.703 68.868 -0.025 0.000 0.868 34 T HN 0.332 nan 8.240 nan 0.000 0.435 35 R N 1.369 121.856 120.500 -0.021 0.000 2.097 35 R HA -0.214 4.093 4.340 -0.054 0.000 0.236 35 R C 2.384 178.672 176.300 -0.019 0.000 1.135 35 R CA 2.051 58.139 56.100 -0.020 0.000 0.934 35 R CB -0.270 30.021 30.300 -0.015 0.000 0.846 35 R HN 0.112 nan 8.270 nan 0.000 0.431 36 K N 1.042 121.433 120.400 -0.016 0.000 2.034 36 K HA -0.207 4.080 4.320 -0.054 0.000 0.214 36 K C 1.967 178.557 176.600 -0.017 0.000 1.051 36 K CA 2.139 58.418 56.287 -0.013 0.000 0.931 36 K CB -0.280 32.213 32.500 -0.011 0.000 0.715 36 K HN 0.180 nan 8.250 nan 0.000 0.446 37 K N -0.209 120.178 120.400 -0.022 0.000 2.015 37 K HA -0.179 4.109 4.320 -0.054 0.000 0.216 37 K C 2.024 178.604 176.600 -0.033 0.000 1.052 37 K CA 1.976 58.247 56.287 -0.026 0.000 0.937 37 K CB -0.659 31.822 32.500 -0.031 0.000 0.719 37 K HN 0.186 nan 8.250 nan 0.000 0.446 38 V N 1.578 121.468 119.914 -0.041 0.000 2.427 38 V HA -0.193 3.895 4.120 -0.054 0.000 0.248 38 V C 2.077 178.148 176.094 -0.039 0.000 1.051 38 V CA 1.376 63.643 62.300 -0.054 0.000 1.048 38 V CB -0.205 31.577 31.823 -0.068 0.000 0.666 38 V HN 0.312 nan 8.190 nan 0.000 0.456 39 L N -0.045 121.165 121.223 -0.022 0.000 2.042 39 L HA -0.190 4.118 4.340 -0.054 0.000 0.210 39 L C 2.712 179.582 176.870 0.001 0.000 1.076 39 L CA 2.318 57.155 54.840 -0.004 0.000 0.749 39 L CB -0.727 41.332 42.059 -0.001 0.000 0.893 39 L HN 0.428 nan 8.230 nan 0.000 0.432 40 E N 0.058 120.254 120.200 -0.006 0.000 2.150 40 E HA -0.158 4.160 4.350 -0.054 0.000 0.193 40 E C 2.281 178.879 176.600 -0.004 0.000 0.985 40 E CA 1.018 57.417 56.400 -0.003 0.000 0.814 40 E CB -0.085 29.611 29.700 -0.007 0.000 0.752 40 E HN 0.506 nan 8.360 nan 0.000 0.466 41 A N 1.415 124.225 122.820 -0.017 0.000 1.897 41 A HA -0.101 4.187 4.320 -0.054 0.000 0.215 41 A C 2.174 179.750 177.584 -0.013 0.000 1.181 41 A CA 0.712 52.735 52.037 -0.024 0.000 0.620 41 A CB -0.456 18.514 19.000 -0.050 0.000 0.821 41 A HN 0.097 nan 8.150 nan 0.000 0.443 42 I N -0.221 120.341 120.570 -0.013 0.000 2.226 42 I HA -0.274 3.864 4.170 -0.054 0.000 0.245 42 I C 2.561 178.727 176.117 0.082 0.000 1.100 42 I CA 1.935 63.257 61.300 0.037 0.000 1.374 42 I CB -0.342 37.697 38.000 0.065 0.000 1.057 42 I HN 0.575 nan 8.210 nan 0.000 0.413 43 E N 1.803 122.032 120.200 0.049 0.000 2.031 43 E HA -0.287 4.030 4.350 -0.054 0.000 0.193 43 E C 2.293 178.916 176.600 0.038 0.000 0.994 43 E CA 1.530 57.956 56.400 0.043 0.000 0.800 43 E CB -0.316 29.399 29.700 0.026 0.000 0.752 43 E HN 0.231 nan 8.360 nan 0.000 0.447 44 R N -0.600 119.915 120.500 0.026 0.000 2.159 44 R HA -0.109 4.199 4.340 -0.054 0.000 0.237 44 R C 1.191 177.509 176.300 0.030 0.000 1.131 44 R CA 1.360 57.473 56.100 0.021 0.000 0.982 44 R CB -0.124 30.182 30.300 0.010 0.000 0.868 44 R HN 0.274 nan 8.270 nan 0.000 0.453 45 L N -0.076 121.174 121.223 0.045 0.000 2.607 45 L HA 0.318 4.626 4.340 -0.054 0.000 0.228 45 L C 0.836 177.758 176.870 0.087 0.000 1.123 45 L CA 0.879 55.756 54.840 0.061 0.000 0.890 45 L CB 0.220 42.317 42.059 0.064 0.000 1.103 45 L HN 0.339 nan 8.230 nan 0.000 0.468 46 G N 0.059 108.908 108.800 0.082 0.000 2.372 46 G HA2 -0.371 3.557 3.960 -0.054 0.000 0.297 46 G HA3 -0.371 3.557 3.960 -0.054 0.000 0.297 46 G C -0.063 174.901 174.900 0.106 0.000 1.005 46 G CA 0.366 45.510 45.100 0.072 0.000 1.173 46 G HN 0.394 nan 8.290 nan 0.000 0.511 47 Y N 0.699 121.002 120.300 0.005 0.000 2.310 47 Y HA 0.696 5.214 4.550 -0.053 0.000 0.326 47 Y C 0.566 176.470 175.900 0.005 0.000 1.151 47 Y CA -1.083 57.021 58.100 0.007 0.000 1.195 47 Y CB 1.007 39.471 38.460 0.007 0.000 1.210 47 Y HN 0.333 nan 8.280 nan 0.000 0.483 48 R N 6.673 126.691 120.500 -0.803 0.000 2.502 48 R HA 0.339 4.647 4.340 -0.054 0.000 0.300 48 R C -2.773 172.922 176.300 -1.008 0.000 0.984 48 R CA -2.072 53.622 56.100 -0.676 0.000 0.882 48 R CB 1.481 31.602 30.300 -0.299 0.000 1.180 48 R HN 0.547 nan 8.270 nan 0.000 0.444 49 P HA -0.067 nan 4.420 nan 0.000 0.268 49 P C -0.910 176.266 177.300 -0.206 0.000 1.204 49 P CA -0.194 62.660 63.100 -0.410 0.000 0.768 49 P CB 0.710 32.368 31.700 -0.071 0.000 0.842 50 N N 2.297 120.941 118.700 -0.095 0.000 2.415 50 N HA 0.135 4.843 4.740 -0.054 0.000 0.246 50 N C 1.220 176.721 175.510 -0.015 0.000 1.078 50 N CA -0.116 52.906 53.050 -0.047 0.000 0.942 50 N CB 0.760 39.241 38.487 -0.010 0.000 1.140 50 N HN 0.363 nan 8.380 nan 0.000 0.501 51 A N 3.744 126.550 122.820 -0.023 0.000 1.972 51 A HA -0.097 4.190 4.320 -0.054 0.000 0.219 51 A C 2.044 179.630 177.584 0.003 0.000 1.169 51 A CA 1.218 53.250 52.037 -0.009 0.000 0.635 51 A CB -0.310 18.682 19.000 -0.013 0.000 0.810 51 A HN 0.521 nan 8.150 nan 0.000 0.446 52 V N -0.258 119.658 119.914 0.003 0.000 2.343 52 V HA -0.252 3.836 4.120 -0.054 0.000 0.247 52 V C 3.046 179.149 176.094 0.015 0.000 1.051 52 V CA 1.879 64.185 62.300 0.010 0.000 1.036 52 V CB -1.211 30.616 31.823 0.008 0.000 0.654 52 V HN 0.633 nan 8.190 nan 0.000 0.451 53 A N 0.429 123.260 122.820 0.017 0.000 1.851 53 A HA -0.311 3.977 4.320 -0.054 0.000 0.216 53 A C 2.335 179.934 177.584 0.025 0.000 1.195 53 A CA 2.427 54.479 52.037 0.025 0.000 0.622 53 A CB -0.679 18.342 19.000 0.035 0.000 0.831 53 A HN 0.513 nan 8.150 nan 0.000 0.444 54 R N -0.505 120.010 120.500 0.025 0.000 2.112 54 R HA -0.154 4.154 4.340 -0.054 0.000 0.242 54 R C 2.213 178.525 176.300 0.020 0.000 1.137 54 R CA 2.301 58.415 56.100 0.023 0.000 0.944 54 R CB -1.128 29.183 30.300 0.019 0.000 0.857 54 R HN 0.442 nan 8.270 nan 0.000 0.435 55 G N 1.210 110.021 108.800 0.018 0.000 2.574 55 G HA2 -0.342 3.586 3.960 -0.054 0.000 0.220 55 G HA3 -0.342 3.586 3.960 -0.054 0.000 0.220 55 G C 1.469 176.382 174.900 0.021 0.000 1.173 55 G CA 1.068 46.180 45.100 0.020 0.000 0.772 55 G HN 0.353 nan 8.290 nan 0.000 0.585 56 L N 0.398 121.633 121.223 0.020 0.000 2.046 56 L HA -0.029 4.279 4.340 -0.054 0.000 0.208 56 L C 3.246 180.127 176.870 0.019 0.000 1.077 56 L CA 1.663 56.514 54.840 0.019 0.000 0.747 56 L CB -0.424 41.645 42.059 0.017 0.000 0.896 56 L HN 0.350 nan 8.230 nan 0.000 0.432 57 A N -0.317 122.515 122.820 0.020 0.000 1.855 57 A HA -0.198 4.090 4.320 -0.054 0.000 0.215 57 A C 2.346 179.941 177.584 0.019 0.000 1.191 57 A CA 1.802 53.851 52.037 0.020 0.000 0.613 57 A CB -0.766 18.248 19.000 0.023 0.000 0.829 57 A HN 0.596 nan 8.150 nan 0.000 0.442 58 S N -1.621 114.091 115.700 0.019 0.000 2.561 58 S HA 0.031 4.469 4.470 -0.054 0.000 0.225 58 S C 0.530 175.143 174.600 0.021 0.000 0.977 58 S CA 0.839 59.050 58.200 0.018 0.000 0.926 58 S CB -0.047 63.162 63.200 0.015 0.000 0.769 58 S HN 0.430 nan 8.310 nan 0.000 0.533 59 K N 0.879 121.293 120.400 0.023 0.000 3.192 59 K HA -0.153 4.134 4.320 -0.054 0.000 0.278 59 K C -0.579 176.041 176.600 0.033 0.000 1.164 59 K CA 1.458 57.761 56.287 0.026 0.000 0.816 59 K CB -2.720 29.795 32.500 0.024 0.000 1.256 59 K HN 0.928 nan 8.250 nan 0.000 0.497 60 K N -2.773 117.649 120.400 0.036 0.000 2.580 60 K HA 0.304 4.592 4.320 -0.054 0.000 0.258 60 K C 0.285 176.914 176.600 0.048 0.000 0.936 60 K CA -0.360 55.957 56.287 0.051 0.000 0.852 60 K CB 1.154 33.688 32.500 0.057 0.000 1.329 60 K HN -0.056 nan 8.250 nan 0.000 0.430 61 T N -2.333 112.260 114.554 0.066 0.000 3.086 61 T HA -0.042 4.276 4.350 -0.054 0.000 0.250 61 T C 0.846 175.592 174.700 0.077 0.000 1.074 61 T CA 0.611 62.747 62.100 0.059 0.000 0.988 61 T CB -0.660 68.242 68.868 0.056 0.000 0.988 61 T HN 1.137 nan 8.240 nan 0.000 0.530 62 T N 0.174 114.794 114.554 0.110 0.000 3.852 62 T HA -0.211 4.107 4.350 -0.054 0.000 0.361 62 T C 0.088 174.955 174.700 0.277 0.000 0.759 62 T CA 1.001 63.158 62.100 0.095 0.000 1.899 62 T CB -3.178 65.619 68.868 -0.118 0.000 1.822 62 T HN 1.296 nan 8.240 nan 0.000 0.778 63 T N -2.170 112.563 114.554 0.297 0.000 2.956 63 T HA 0.718 5.035 4.350 -0.054 0.000 0.312 63 T C -0.309 174.458 174.700 0.111 0.000 1.151 63 T CA -0.423 61.798 62.100 0.203 0.000 1.024 63 T CB 2.112 71.042 68.868 0.103 0.000 1.140 63 T HN 1.584 nan 8.240 nan 0.000 0.473 64 V N -0.433 119.500 119.914 0.031 0.000 2.680 64 V HA 0.993 5.081 4.120 -0.054 0.000 0.309 64 V C 0.428 176.508 176.094 -0.022 0.000 1.052 64 V CA -0.765 61.506 62.300 -0.048 0.000 0.908 64 V CB 1.444 33.168 31.823 -0.165 0.000 1.001 64 V HN 1.352 nan 8.190 nan 0.000 0.431 65 G N 2.182 110.973 108.800 -0.015 0.000 2.338 65 G HA2 0.561 4.489 3.960 -0.054 0.000 0.298 65 G HA3 0.561 4.489 3.960 -0.054 0.000 0.298 65 G C -0.719 174.177 174.900 -0.007 0.000 1.140 65 G CA -0.504 44.597 45.100 0.003 0.000 0.860 65 G HN 1.044 nan 8.290 nan 0.000 0.470 66 V N 4.073 123.978 119.914 -0.015 0.000 2.357 66 V HA 0.336 4.424 4.120 -0.054 0.000 0.284 66 V C 0.033 176.099 176.094 -0.047 0.000 1.018 66 V CA -0.567 61.710 62.300 -0.037 0.000 0.841 66 V CB 1.353 33.144 31.823 -0.054 0.000 0.991 66 V HN 0.643 nan 8.190 nan 0.000 0.437 67 I N 6.330 126.857 120.570 -0.071 0.000 2.310 67 I HA 0.460 4.597 4.170 -0.054 0.000 0.287 67 I C -0.270 175.657 176.117 -0.317 0.000 1.073 67 I CA 0.024 61.243 61.300 -0.135 0.000 1.216 67 I CB 0.909 38.896 38.000 -0.022 0.000 1.415 67 I HN 0.536 nan 8.210 nan 0.000 0.480 68 I N 8.189 128.608 120.570 -0.251 0.000 2.648 68 I HA 0.441 4.578 4.170 -0.054 0.000 0.304 68 I C -1.541 174.349 176.117 -0.379 0.000 1.009 68 I CA -2.393 58.719 61.300 -0.313 0.000 1.114 68 I CB 2.811 40.698 38.000 -0.190 0.000 1.293 68 I HN 0.246 nan 8.210 nan 0.000 0.449 69 P HA -0.041 nan 4.420 nan 0.000 0.214 69 P C -0.533 176.551 177.300 -0.361 0.000 1.162 69 P CA 1.213 64.016 63.100 -0.494 0.000 0.871 69 P CB 0.183 31.483 31.700 -0.667 0.000 0.783 70 D N -1.621 118.534 120.400 -0.409 0.000 2.616 70 D HA 0.170 4.778 4.640 -0.054 0.000 0.238 70 D C 0.282 176.534 176.300 -0.080 0.000 1.354 70 D CA -0.554 53.339 54.000 -0.179 0.000 0.970 70 D CB 0.496 41.231 40.800 -0.109 0.000 1.369 70 D HN -0.290 nan 8.370 nan 0.000 0.585 71 I N 2.883 123.420 120.570 -0.054 0.000 2.850 71 I HA -0.093 4.044 4.170 -0.054 0.000 0.266 71 I C 1.517 177.646 176.117 0.020 0.000 1.257 71 I CA 1.280 62.575 61.300 -0.008 0.000 1.465 71 I CB -0.035 37.953 38.000 -0.021 0.000 1.091 71 I HN 0.464 nan 8.210 nan 0.000 0.467 72 S N -1.965 113.748 115.700 0.021 0.000 2.575 72 S HA 0.153 4.591 4.470 -0.054 0.000 0.215 72 S C 1.078 175.713 174.600 0.059 0.000 0.966 72 S CA -0.115 58.103 58.200 0.031 0.000 0.911 72 S CB -0.530 62.681 63.200 0.018 0.000 0.780 72 S HN 0.354 nan 8.310 nan 0.000 0.514 73 S N 1.456 117.217 115.700 0.102 0.000 2.505 73 S HA 0.312 4.750 4.470 -0.054 0.000 0.276 73 S C 1.284 175.965 174.600 0.135 0.000 1.274 73 S CA -0.767 57.526 58.200 0.156 0.000 1.053 73 S CB -0.060 63.329 63.200 0.315 0.000 0.919 73 S HN 0.313 nan 8.310 nan 0.000 0.490 74 I N 4.745 125.384 120.570 0.114 0.000 2.185 74 I HA -0.185 3.953 4.170 -0.054 0.000 0.246 74 I C 1.670 177.852 176.117 0.109 0.000 1.088 74 I CA 1.835 63.192 61.300 0.095 0.000 1.347 74 I CB -0.822 37.232 38.000 0.090 0.000 1.041 74 I HN 0.882 nan 8.210 nan 0.000 0.415 75 F N 0.493 120.426 119.950 -0.028 0.000 2.074 75 F HA -0.233 4.253 4.527 -0.067 0.000 0.290 75 F C 2.484 178.207 175.800 -0.129 0.000 1.118 75 F CA 1.285 59.220 58.000 -0.108 0.000 1.199 75 F CB -0.930 37.932 39.000 -0.230 0.000 1.012 75 F HN -0.060 nan 8.300 nan 0.000 0.472 76 Y N 0.588 120.885 120.300 -0.004 0.000 2.241 76 Y HA -0.269 4.245 4.550 -0.060 0.000 0.286 76 Y C 3.096 178.877 175.900 -0.199 0.000 1.166 76 Y CA 1.788 59.789 58.100 -0.165 0.000 1.203 76 Y CB -1.255 37.208 38.460 0.005 0.000 0.977 76 Y HN 0.294 nan 8.280 nan 0.000 0.529 77 S N -0.212 115.504 115.700 0.027 0.000 2.355 77 S HA -0.231 4.207 4.470 -0.054 0.000 0.222 77 S C 2.103 176.669 174.600 -0.056 0.000 1.031 77 S CA 1.492 59.690 58.200 -0.004 0.000 0.993 77 S CB -0.296 62.918 63.200 0.023 0.000 0.859 77 S HN 0.539 nan 8.310 nan 0.000 0.453 78 E N 1.007 121.153 120.200 -0.091 0.000 2.153 78 E HA -0.052 4.266 4.350 -0.054 0.000 0.194 78 E C 1.986 178.499 176.600 -0.145 0.000 0.988 78 E CA 1.209 57.567 56.400 -0.069 0.000 0.811 78 E CB -0.696 28.971 29.700 -0.055 0.000 0.746 78 E HN 0.616 nan 8.360 nan 0.000 0.466 79 L N -0.282 120.737 121.223 -0.340 0.000 2.027 79 L HA -0.077 4.231 4.340 -0.054 0.000 0.206 79 L C 2.405 179.125 176.870 -0.250 0.000 1.074 79 L CA 1.243 55.848 54.840 -0.392 0.000 0.745 79 L CB -0.581 41.099 42.059 -0.632 0.000 0.898 79 L HN 0.345 nan 8.230 nan 0.000 0.433 80 A N 0.312 123.031 122.820 -0.167 0.000 1.859 80 A HA -0.350 3.937 4.320 -0.054 0.000 0.217 80 A C 2.205 179.711 177.584 -0.131 0.000 1.198 80 A CA 2.268 54.236 52.037 -0.115 0.000 0.629 80 A CB -0.764 18.198 19.000 -0.062 0.000 0.830 80 A HN 0.473 nan 8.150 nan 0.000 0.446 81 R N -0.104 120.340 120.500 -0.092 0.000 2.168 81 R HA -0.182 4.126 4.340 -0.054 0.000 0.242 81 R C 2.154 178.328 176.300 -0.211 0.000 1.123 81 R CA 2.767 58.836 56.100 -0.052 0.000 0.928 81 R CB -1.678 28.674 30.300 0.086 0.000 0.873 81 R HN 0.433 nan 8.270 nan 0.000 0.434 82 G N 0.747 109.209 108.800 -0.563 0.000 2.599 82 G HA2 -0.320 3.608 3.960 -0.054 0.000 0.219 82 G HA3 -0.320 3.608 3.960 -0.054 0.000 0.219 82 G C 1.715 176.319 174.900 -0.494 0.000 1.193 82 G CA 1.588 46.026 45.100 -1.103 0.000 0.778 82 G HN 0.435 nan 8.290 nan 0.000 0.589 83 I N 0.263 120.641 120.570 -0.320 0.000 2.145 83 I HA -0.216 3.922 4.170 -0.054 0.000 0.244 83 I C 2.795 178.834 176.117 -0.131 0.000 1.075 83 I CA 1.625 62.808 61.300 -0.196 0.000 1.332 83 I CB -0.303 37.605 38.000 -0.152 0.000 1.033 83 I HN 0.197 nan 8.210 nan 0.000 0.410 84 E N 1.057 121.194 120.200 -0.106 0.000 2.051 84 E HA -0.237 4.081 4.350 -0.054 0.000 0.192 84 E C 1.694 178.292 176.600 -0.003 0.000 0.991 84 E CA 1.631 58.008 56.400 -0.039 0.000 0.799 84 E CB -0.152 29.533 29.700 -0.024 0.000 0.748 84 E HN 0.422 nan 8.360 nan 0.000 0.449 85 D N 0.047 120.441 120.400 -0.010 0.000 2.178 85 D HA -0.119 4.489 4.640 -0.054 0.000 0.201 85 D C 1.650 177.992 176.300 0.071 0.000 0.980 85 D CA 0.530 54.566 54.000 0.061 0.000 0.842 85 D CB 0.009 40.901 40.800 0.153 0.000 0.948 85 D HN 0.233 nan 8.370 nan 0.000 0.472 86 I N 0.157 120.739 120.570 0.021 0.000 3.419 86 I HA 0.084 4.222 4.170 -0.054 0.000 0.286 86 I C 2.074 178.262 176.117 0.117 0.000 1.268 86 I CA 0.182 61.520 61.300 0.064 0.000 1.414 86 I CB -1.111 36.865 38.000 -0.040 0.000 1.074 86 I HN -0.134 nan 8.210 nan 0.000 0.457 87 A N 0.937 123.808 122.820 0.085 0.000 1.903 87 A HA -0.080 4.208 4.320 -0.054 0.000 0.213 87 A C 2.356 180.071 177.584 0.218 0.000 1.185 87 A CA 1.702 53.827 52.037 0.148 0.000 0.628 87 A CB -0.824 18.226 19.000 0.082 0.000 0.830 87 A HN 0.353 nan 8.150 nan 0.000 0.446 88 T N 0.114 114.753 114.554 0.140 0.000 2.746 88 T HA -0.210 4.108 4.350 -0.054 0.000 0.267 88 T C 1.936 176.708 174.700 0.120 0.000 1.039 88 T CA 1.682 63.848 62.100 0.110 0.000 1.142 88 T CB -0.394 68.517 68.868 0.072 0.000 0.866 88 T HN 0.482 nan 8.240 nan 0.000 0.444 89 M N 0.233 119.930 119.600 0.162 0.000 2.144 89 M HA -0.151 4.297 4.480 -0.054 0.000 0.260 89 M C 0.629 176.982 176.300 0.088 0.000 1.067 89 M CA 1.764 57.155 55.300 0.152 0.000 1.095 89 M CB -0.183 32.581 32.600 0.272 0.000 1.365 89 M HN 0.298 nan 8.290 nan 0.000 0.406 90 Y N 1.238 121.597 120.300 0.097 0.000 2.811 90 Y HA 0.199 4.716 4.550 -0.054 0.000 0.330 90 Y C -0.022 175.886 175.900 0.014 0.000 1.081 90 Y CA -0.867 57.303 58.100 0.118 0.000 1.408 90 Y CB 0.232 38.840 38.460 0.247 0.000 1.235 90 Y HN 0.110 nan 8.280 nan 0.000 0.529 91 K N -0.662 119.754 120.400 0.027 0.000 3.278 91 K HA -0.260 4.028 4.320 -0.054 0.000 0.270 91 K C -1.534 174.941 176.600 -0.208 0.000 0.955 91 K CA 0.863 57.090 56.287 -0.101 0.000 0.723 91 K CB -2.238 30.151 32.500 -0.186 0.000 1.382 91 K HN 0.463 nan 8.250 nan 0.000 0.461 92 Y N -0.238 120.098 120.300 0.061 0.000 2.536 92 Y HA 0.418 4.936 4.550 -0.054 0.000 0.347 92 Y C 0.750 176.666 175.900 0.027 0.000 1.000 92 Y CA -1.029 57.098 58.100 0.044 0.000 1.051 92 Y CB 1.944 40.434 38.460 0.050 0.000 1.259 92 Y HN 0.105 nan 8.280 nan 0.000 0.468 93 N N 0.779 119.621 118.700 0.237 0.000 2.404 93 N HA 0.631 5.339 4.740 -0.054 0.000 0.297 93 N C -1.720 173.843 175.510 0.088 0.000 1.163 93 N CA -0.563 52.560 53.050 0.122 0.000 0.864 93 N CB 1.199 39.735 38.487 0.082 0.000 1.247 93 N HN 0.330 nan 8.380 nan 0.000 0.510 94 I N 1.885 122.484 120.570 0.048 0.000 2.493 94 I HA 0.371 4.509 4.170 -0.054 0.000 0.298 94 I C -0.971 175.155 176.117 0.015 0.000 0.998 94 I CA -0.549 60.764 61.300 0.021 0.000 1.137 94 I CB 1.603 39.605 38.000 0.004 0.000 1.310 94 I HN 0.406 nan 8.210 nan 0.000 0.445 95 I N 7.096 127.671 120.570 0.008 0.000 2.428 95 I HA 0.270 4.407 4.170 -0.054 0.000 0.279 95 I C -0.620 175.496 176.117 -0.001 0.000 1.040 95 I CA -0.328 60.977 61.300 0.009 0.000 1.171 95 I CB 0.718 38.728 38.000 0.017 0.000 1.312 95 I HN 0.206 nan 8.210 nan 0.000 0.470 96 L N 5.570 126.788 121.223 -0.007 0.000 2.371 96 L HA 0.655 4.962 4.340 -0.054 0.000 0.272 96 L C 0.133 176.992 176.870 -0.019 0.000 1.124 96 L CA 0.356 55.185 54.840 -0.020 0.000 0.816 96 L CB 1.118 43.164 42.059 -0.022 0.000 1.129 96 L HN 0.775 nan 8.230 nan 0.000 0.448 97 S N 2.347 118.027 115.700 -0.032 0.000 2.584 97 S HA 0.414 4.852 4.470 -0.054 0.000 0.280 97 S C -1.048 173.517 174.600 -0.059 0.000 1.162 97 S CA -1.103 57.078 58.200 -0.031 0.000 0.951 97 S CB 0.845 64.041 63.200 -0.006 0.000 1.108 97 S HN 0.573 nan 8.310 nan 0.000 0.464 98 N N 1.869 120.531 118.700 -0.063 0.000 2.458 98 N HA 0.396 5.104 4.740 -0.054 0.000 0.270 98 N C 1.152 176.611 175.510 -0.085 0.000 1.102 98 N CA 0.041 53.036 53.050 -0.093 0.000 0.967 98 N CB 1.464 39.902 38.487 -0.081 0.000 1.078 98 N HN 0.784 nan 8.380 nan 0.000 0.471 99 S N 0.577 116.207 115.700 -0.116 0.000 2.483 99 S HA 0.036 4.474 4.470 -0.054 0.000 0.221 99 S C 0.026 174.582 174.600 -0.073 0.000 1.030 99 S CA -0.192 57.962 58.200 -0.076 0.000 0.925 99 S CB 0.107 63.262 63.200 -0.075 0.000 0.795 99 S HN 0.534 nan 8.310 nan 0.000 0.511 100 D N 2.116 122.445 120.400 -0.117 0.000 2.723 100 D HA -0.136 4.472 4.640 -0.054 0.000 0.236 100 D C -0.296 175.966 176.300 -0.065 0.000 1.138 100 D CA 0.986 54.929 54.000 -0.095 0.000 0.676 100 D CB -1.287 39.478 40.800 -0.059 0.000 1.069 100 D HN 0.476 nan 8.370 nan 0.000 0.430 101 Q N -2.597 117.154 119.800 -0.082 0.000 2.377 101 Q HA -0.291 4.017 4.340 -0.054 0.000 0.234 101 Q C 0.160 176.178 176.000 0.029 0.000 0.847 101 Q CA 1.560 57.349 55.803 -0.024 0.000 1.280 101 Q CB -2.062 26.664 28.738 -0.020 0.000 1.717 101 Q HN 0.730 nan 8.270 nan 0.000 0.579 102 N N 0.507 119.221 118.700 0.023 0.000 2.402 102 N HA 0.202 4.910 4.740 -0.054 0.000 0.252 102 N C 1.037 176.597 175.510 0.083 0.000 1.118 102 N CA 0.234 53.308 53.050 0.040 0.000 0.945 102 N CB 0.313 38.807 38.487 0.012 0.000 1.147 102 N HN 0.229 nan 8.380 nan 0.000 0.495 103 M N 2.415 122.082 119.600 0.112 0.000 2.151 103 M HA -0.279 4.168 4.480 -0.054 0.000 0.256 103 M C 1.803 178.143 176.300 0.066 0.000 1.072 103 M CA 1.907 57.292 55.300 0.143 0.000 1.090 103 M CB -0.210 32.464 32.600 0.125 0.000 1.294 103 M HN 0.774 nan 8.290 nan 0.000 0.415 104 E N 0.099 120.322 120.200 0.039 0.000 2.086 104 E HA -0.344 3.974 4.350 -0.054 0.000 0.205 104 E C 1.928 178.568 176.600 0.067 0.000 1.027 104 E CA 2.291 58.711 56.400 0.033 0.000 0.830 104 E CB -0.137 29.574 29.700 0.019 0.000 0.751 104 E HN 0.442 nan 8.360 nan 0.000 0.456 105 K N 0.422 120.850 120.400 0.047 0.000 2.148 105 K HA -0.138 4.150 4.320 -0.054 0.000 0.204 105 K C 1.939 178.613 176.600 0.124 0.000 1.050 105 K CA 1.534 57.847 56.287 0.044 0.000 0.942 105 K CB 0.098 32.596 32.500 -0.003 0.000 0.724 105 K HN 0.189 nan 8.250 nan 0.000 0.446 106 E N 0.140 120.430 120.200 0.151 0.000 2.028 106 E HA -0.177 4.141 4.350 -0.054 0.000 0.191 106 E C 1.929 178.672 176.600 0.240 0.000 0.988 106 E CA 1.376 57.934 56.400 0.264 0.000 0.799 106 E CB -0.142 29.821 29.700 0.439 0.000 0.755 106 E HN 0.227 nan 8.360 nan 0.000 0.447 107 L N 0.195 121.469 121.223 0.085 0.000 2.265 107 L HA -0.178 4.130 4.340 -0.054 0.000 0.215 107 L C 2.388 179.285 176.870 0.045 0.000 1.117 107 L CA 0.980 55.806 54.840 -0.022 0.000 0.782 107 L CB -0.406 41.561 42.059 -0.155 0.000 0.914 107 L HN 0.196 nan 8.230 nan 0.000 0.441 108 H N 0.180 119.258 119.070 0.013 0.000 2.260 108 H HA -0.106 4.418 4.556 -0.053 0.000 0.304 108 H C 2.249 177.600 175.328 0.038 0.000 1.059 108 H CA 1.692 57.749 56.048 0.015 0.000 1.305 108 H CB -0.040 29.730 29.762 0.012 0.000 1.388 108 H HN 0.041 nan 8.280 nan 0.000 0.496 109 L N 0.498 121.879 121.223 0.264 0.000 2.151 109 L HA -0.254 4.054 4.340 -0.054 0.000 0.215 109 L C 2.661 179.612 176.870 0.135 0.000 1.084 109 L CA 0.953 55.901 54.840 0.179 0.000 0.764 109 L CB -0.523 41.624 42.059 0.146 0.000 0.891 109 L HN 0.451 nan 8.230 nan 0.000 0.435 110 L N -0.087 121.229 121.223 0.156 0.000 1.990 110 L HA -0.292 4.015 4.340 -0.054 0.000 0.213 110 L C 2.413 179.324 176.870 0.069 0.000 1.072 110 L CA 2.005 56.936 54.840 0.151 0.000 0.755 110 L CB -0.498 41.655 42.059 0.156 0.000 0.889 110 L HN 0.496 nan 8.230 nan 0.000 0.432 111 N N -0.894 117.811 118.700 0.007 0.000 2.058 111 N HA -0.167 4.541 4.740 -0.054 0.000 0.191 111 N C 1.586 177.079 175.510 -0.027 0.000 1.037 111 N CA 2.068 55.094 53.050 -0.040 0.000 0.848 111 N CB -0.258 38.154 38.487 -0.127 0.000 1.021 111 N HN 0.387 nan 8.380 nan 0.000 0.422 112 T N 2.495 117.035 114.554 -0.024 0.000 2.620 112 T HA -0.191 4.127 4.350 -0.054 0.000 0.267 112 T C 2.112 176.827 174.700 0.025 0.000 1.044 112 T CA 1.541 63.648 62.100 0.012 0.000 1.161 112 T CB -0.213 68.697 68.868 0.070 0.000 0.862 112 T HN 0.276 nan 8.240 nan 0.000 0.438 113 M N 0.334 119.958 119.600 0.040 0.000 2.099 113 M HA 0.043 4.491 4.480 -0.054 0.000 0.262 113 M C 2.419 178.737 176.300 0.030 0.000 1.067 113 M CA 1.466 56.789 55.300 0.039 0.000 1.124 113 M CB -0.764 31.866 32.600 0.050 0.000 1.353 113 M HN 0.150 nan 8.290 nan 0.000 0.410 114 L N 0.275 121.515 121.223 0.029 0.000 2.189 114 L HA -0.173 4.135 4.340 -0.054 0.000 0.214 114 L C 2.562 179.440 176.870 0.013 0.000 1.097 114 L CA 1.393 56.246 54.840 0.021 0.000 0.764 114 L CB -1.053 41.017 42.059 0.019 0.000 0.900 114 L HN 0.456 nan 8.230 nan 0.000 0.436 115 G N -1.191 107.613 108.800 0.007 0.000 2.426 115 G HA2 -0.154 3.774 3.960 -0.054 0.000 0.214 115 G HA3 -0.154 3.774 3.960 -0.054 0.000 0.214 115 G C 1.512 176.419 174.900 0.012 0.000 1.156 115 G CA -0.121 44.982 45.100 0.004 0.000 0.802 115 G HN 0.077 nan 8.290 nan 0.000 0.534 116 K N 0.611 121.021 120.400 0.017 0.000 2.616 116 K HA -0.017 4.271 4.320 -0.054 0.000 0.192 116 K C 0.475 177.090 176.600 0.025 0.000 1.031 116 K CA 0.210 56.510 56.287 0.021 0.000 1.004 116 K CB -0.022 32.493 32.500 0.025 0.000 0.810 116 K HN 0.211 nan 8.250 nan 0.000 0.497 117 Q N -0.627 119.187 119.800 0.023 0.000 2.451 117 Q HA -0.156 4.152 4.340 -0.054 0.000 0.305 117 Q C 0.035 176.057 176.000 0.036 0.000 1.345 117 Q CA 0.726 56.546 55.803 0.027 0.000 0.854 117 Q CB -2.834 25.920 28.738 0.027 0.000 1.162 117 Q HN 0.305 nan 8.270 nan 0.000 0.440 118 V N -2.749 117.185 119.914 0.033 0.000 2.924 118 V HA 0.172 4.259 4.120 -0.054 0.000 0.305 118 V C 1.260 177.378 176.094 0.039 0.000 1.073 118 V CA 0.024 62.347 62.300 0.038 0.000 1.098 118 V CB 0.955 32.791 31.823 0.023 0.000 1.000 118 V HN 0.035 nan 8.190 nan 0.000 0.484 119 D N 1.914 122.348 120.400 0.056 0.000 2.289 119 D HA 0.327 4.935 4.640 -0.054 0.000 0.207 119 D C 0.761 177.052 176.300 -0.016 0.000 0.966 119 D CA 1.701 55.738 54.000 0.062 0.000 0.868 119 D CB 0.413 41.324 40.800 0.186 0.000 0.943 119 D HN 1.056 nan 8.370 nan 0.000 0.514 120 G N -0.767 107.995 108.800 -0.062 0.000 2.523 120 G HA2 0.562 4.490 3.960 -0.054 0.000 0.291 120 G HA3 0.562 4.490 3.960 -0.054 0.000 0.291 120 G C -1.707 173.138 174.900 -0.092 0.000 1.450 120 G CA -0.701 44.338 45.100 -0.100 0.000 0.790 120 G HN -0.009 nan 8.290 nan 0.000 0.496 121 I N 0.231 120.747 120.570 -0.090 0.000 2.619 121 I HA 0.414 4.552 4.170 -0.054 0.000 0.292 121 I C -0.762 175.309 176.117 -0.078 0.000 1.100 121 I CA -1.068 60.196 61.300 -0.060 0.000 1.043 121 I CB 2.554 40.550 38.000 -0.007 0.000 1.239 121 I HN 0.211 nan 8.210 nan 0.000 0.420 122 V N 6.708 126.589 119.914 -0.056 0.000 2.293 122 V HA 0.282 4.370 4.120 -0.054 0.000 0.275 122 V C -0.531 175.567 176.094 0.007 0.000 1.021 122 V CA -0.462 61.806 62.300 -0.053 0.000 0.815 122 V CB 1.179 32.952 31.823 -0.084 0.000 1.025 122 V HN 0.413 nan 8.190 nan 0.000 0.448 123 F N 6.156 126.027 119.950 -0.131 0.000 2.399 123 F HA 0.750 5.247 4.527 -0.049 0.000 0.334 123 F C -0.029 175.764 175.800 -0.011 0.000 1.097 123 F CA -0.621 57.336 58.000 -0.071 0.000 1.076 123 F CB 1.456 40.362 39.000 -0.156 0.000 1.162 123 F HN 0.345 nan 8.300 nan 0.000 0.495 124 M N 5.486 124.719 119.600 -0.613 0.000 2.124 124 M HA 0.482 4.930 4.480 -0.054 0.000 0.280 124 M C -0.366 175.670 176.300 -0.441 0.000 0.954 124 M CA -0.338 54.811 55.300 -0.251 0.000 0.958 124 M CB 1.785 34.360 32.600 -0.041 0.000 1.611 124 M HN 0.789 nan 8.290 nan 0.000 0.449 125 G N 0.561 109.332 108.800 -0.047 0.000 3.022 125 G HA2 0.704 4.632 3.960 -0.054 0.000 0.284 125 G HA3 0.704 4.632 3.960 -0.054 0.000 0.284 125 G C 0.069 175.037 174.900 0.113 0.000 1.375 125 G CA -0.245 44.870 45.100 0.025 0.000 0.902 125 G HN 0.692 nan 8.290 nan 0.000 0.538 126 G N -1.262 107.583 108.800 0.074 0.000 2.759 126 G HA2 0.236 4.163 3.960 -0.054 0.000 0.208 126 G HA3 0.236 4.163 3.960 -0.054 0.000 0.208 126 G C 0.253 175.171 174.900 0.030 0.000 1.076 126 G CA 0.318 45.448 45.100 0.050 0.000 0.789 126 G HN 0.717 nan 8.290 nan 0.000 0.546 127 N N 0.381 119.085 118.700 0.007 0.000 2.725 127 N HA 0.284 4.992 4.740 -0.054 0.000 0.248 127 N C -1.208 174.184 175.510 -0.196 0.000 1.402 127 N CA -0.544 52.481 53.050 -0.040 0.000 0.766 127 N CB 0.336 38.819 38.487 -0.006 0.000 1.223 127 N HN -0.137 nan 8.380 nan 0.000 0.515 128 I N 2.054 122.515 120.570 -0.182 0.000 2.471 128 I HA 0.096 4.233 4.170 -0.054 0.000 0.294 128 I C 1.293 177.291 176.117 -0.198 0.000 1.123 128 I CA 0.028 61.113 61.300 -0.359 0.000 1.336 128 I CB -0.059 37.910 38.000 -0.052 0.000 1.430 128 I HN 0.442 nan 8.210 nan 0.000 0.533 129 T N 0.493 114.962 114.554 -0.142 0.000 2.788 129 T HA 0.191 4.509 4.350 -0.054 0.000 0.280 129 T C 1.031 175.757 174.700 0.044 0.000 0.984 129 T CA -0.703 61.432 62.100 0.058 0.000 0.972 129 T CB 0.921 69.886 68.868 0.162 0.000 1.039 129 T HN 0.527 nan 8.240 nan 0.000 0.530 130 D N -0.062 120.350 120.400 0.020 0.000 2.149 130 D HA -0.154 4.454 4.640 -0.054 0.000 0.198 130 D C 1.775 178.051 176.300 -0.041 0.000 0.990 130 D CA 1.492 55.487 54.000 -0.007 0.000 0.839 130 D CB 0.043 40.839 40.800 -0.007 0.000 0.948 130 D HN 0.821 nan 8.370 nan 0.000 0.460 131 E N 0.201 120.373 120.200 -0.047 0.000 2.015 131 E HA -0.209 4.109 4.350 -0.054 0.000 0.191 131 E C 1.983 178.433 176.600 -0.251 0.000 0.991 131 E CA 0.982 57.303 56.400 -0.131 0.000 0.802 131 E CB 0.013 29.622 29.700 -0.151 0.000 0.759 131 E HN 0.310 nan 8.360 nan 0.000 0.447 132 H N -0.091 118.747 119.070 -0.387 0.000 2.292 132 H HA -0.209 4.315 4.556 -0.054 0.000 0.292 132 H C 2.143 176.886 175.328 -0.975 0.000 1.100 132 H CA 2.185 57.742 56.048 -0.818 0.000 1.238 132 H CB -0.551 28.727 29.762 -0.808 0.000 1.355 132 H HN 0.062 nan 8.280 nan 0.000 0.484 133 V N 0.556 120.270 119.914 -0.333 0.000 2.233 133 V HA -0.324 3.764 4.120 -0.054 0.000 0.247 133 V C 2.643 178.684 176.094 -0.089 0.000 1.050 133 V CA 1.970 64.198 62.300 -0.120 0.000 1.010 133 V CB -1.279 30.540 31.823 -0.007 0.000 0.637 133 V HN 0.638 nan 8.190 nan 0.000 0.444 134 A N -0.477 122.282 122.820 -0.102 0.000 1.978 134 A HA -0.273 4.015 4.320 -0.054 0.000 0.220 134 A C 2.184 179.717 177.584 -0.085 0.000 1.170 134 A CA 2.159 54.156 52.037 -0.068 0.000 0.636 134 A CB -0.506 18.453 19.000 -0.068 0.000 0.810 134 A HN 0.604 nan 8.150 nan 0.000 0.448 135 E N -0.590 119.498 120.200 -0.187 0.000 2.046 135 E HA -0.065 4.253 4.350 -0.054 0.000 0.190 135 E C 1.631 178.206 176.600 -0.041 0.000 0.982 135 E CA 1.226 57.517 56.400 -0.183 0.000 0.800 135 E CB -0.389 29.100 29.700 -0.352 0.000 0.756 135 E HN 0.691 nan 8.360 nan 0.000 0.449 136 F N 0.768 120.670 119.950 -0.080 0.000 2.134 136 F HA -0.168 4.326 4.527 -0.055 0.000 0.299 136 F C 2.206 177.982 175.800 -0.041 0.000 1.097 136 F CA 0.721 58.675 58.000 -0.077 0.000 1.264 136 F CB -0.052 38.890 39.000 -0.097 0.000 1.001 136 F HN -0.039 nan 8.300 nan 0.000 0.479 137 K N 0.515 121.011 120.400 0.159 0.000 2.283 137 K HA -0.135 4.153 4.320 -0.054 0.000 0.202 137 K C 1.007 177.641 176.600 0.057 0.000 1.048 137 K CA 0.843 57.185 56.287 0.090 0.000 0.948 137 K CB -0.195 32.342 32.500 0.061 0.000 0.742 137 K HN 0.344 nan 8.250 nan 0.000 0.458 138 R N 0.458 120.985 120.500 0.045 0.000 3.311 138 R HA 0.195 4.503 4.340 -0.054 0.000 0.332 138 R C -0.427 175.892 176.300 0.032 0.000 1.317 138 R CA -0.195 55.921 56.100 0.027 0.000 1.192 138 R CB 0.599 30.903 30.300 0.006 0.000 1.454 138 R HN -0.196 nan 8.270 nan 0.000 0.605 139 S N 1.448 117.176 115.700 0.047 0.000 2.489 139 S HA 0.366 4.804 4.470 -0.054 0.000 0.291 139 S C -1.363 173.253 174.600 0.028 0.000 1.151 139 S CA -1.760 56.466 58.200 0.042 0.000 1.082 139 S CB 1.336 64.570 63.200 0.057 0.000 1.019 139 S HN 0.347 nan 8.310 nan 0.000 0.492 140 P HA 0.043 nan 4.420 nan 0.000 0.234 140 P C 0.198 177.507 177.300 0.016 0.000 1.167 140 P CA 0.523 63.634 63.100 0.018 0.000 0.763 140 P CB -0.250 31.460 31.700 0.016 0.000 0.835 141 V N -5.213 114.708 119.914 0.013 0.000 3.102 141 V HA 0.670 4.758 4.120 -0.054 0.000 0.312 141 V C -3.135 172.951 176.094 -0.014 0.000 1.135 141 V CA -3.329 58.972 62.300 0.001 0.000 1.022 141 V CB 1.251 33.073 31.823 -0.003 0.000 1.056 141 V HN -0.336 nan 8.190 nan 0.000 0.436 142 P HA 0.516 nan 4.420 nan 0.000 0.272 142 P C -0.856 176.387 177.300 -0.094 0.000 1.223 142 P CA 0.101 63.163 63.100 -0.063 0.000 0.784 142 P CB 0.471 32.122 31.700 -0.081 0.000 0.923 143 I N 1.159 121.652 120.570 -0.129 0.000 2.647 143 I HA 0.407 4.545 4.170 -0.054 0.000 0.295 143 I C -0.903 175.086 176.117 -0.213 0.000 1.078 143 I CA -0.971 60.212 61.300 -0.195 0.000 1.048 143 I CB 2.434 40.248 38.000 -0.310 0.000 1.239 143 I HN -0.052 nan 8.210 nan 0.000 0.421 144 V N 6.355 126.154 119.914 -0.192 0.000 2.686 144 V HA 0.417 4.504 4.120 -0.054 0.000 0.306 144 V C -0.369 175.662 176.094 -0.105 0.000 1.065 144 V CA -0.574 61.634 62.300 -0.154 0.000 0.894 144 V CB 2.221 33.961 31.823 -0.139 0.000 1.004 144 V HN 0.443 nan 8.190 nan 0.000 0.424 145 L N 4.197 125.378 121.223 -0.069 0.000 2.305 145 L HA 0.754 5.061 4.340 -0.054 0.000 0.281 145 L C 0.525 177.426 176.870 0.052 0.000 1.085 145 L CA 0.022 54.883 54.840 0.036 0.000 0.813 145 L CB 1.268 43.372 42.059 0.074 0.000 1.157 145 L HN 0.765 nan 8.230 nan 0.000 0.436 146 A N 3.426 126.292 122.820 0.077 0.000 2.304 146 A HA 0.701 4.989 4.320 -0.054 0.000 0.323 146 A C 0.751 178.424 177.584 0.148 0.000 1.195 146 A CA -0.071 52.007 52.037 0.069 0.000 0.826 146 A CB 1.092 20.102 19.000 0.016 0.000 1.184 146 A HN 1.183 nan 8.150 nan 0.000 0.496 147 A N 2.078 125.006 122.820 0.179 0.000 2.665 147 A HA -0.044 4.244 4.320 -0.054 0.000 0.301 147 A C 0.636 178.401 177.584 0.302 0.000 1.509 147 A CA 1.344 53.564 52.037 0.305 0.000 0.789 147 A CB -2.292 16.958 19.000 0.417 0.000 1.024 147 A HN 1.388 nan 8.150 nan 0.000 0.460 148 S N -2.159 113.696 115.700 0.257 0.000 2.709 148 S HA 0.773 5.211 4.470 -0.054 0.000 0.302 148 S C -0.198 174.534 174.600 0.220 0.000 1.127 148 S CA -0.282 58.051 58.200 0.221 0.000 0.905 148 S CB 2.199 65.537 63.200 0.230 0.000 1.151 148 S HN 0.865 nan 8.310 nan 0.000 0.510 149 V N 1.612 121.622 119.914 0.159 0.000 2.444 149 V HA 0.482 4.570 4.120 -0.054 0.000 0.294 149 V C -0.450 175.705 176.094 0.102 0.000 1.022 149 V CA -0.426 61.956 62.300 0.138 0.000 0.850 149 V CB 1.373 33.258 31.823 0.104 0.000 0.992 149 V HN 0.907 nan 8.190 nan 0.000 0.426 150 E N 2.950 123.208 120.200 0.097 0.000 2.437 150 E HA 0.308 4.626 4.350 -0.054 0.000 0.238 150 E C 0.456 177.093 176.600 0.062 0.000 0.969 150 E CA -0.356 56.092 56.400 0.080 0.000 0.759 150 E CB 1.167 30.927 29.700 0.099 0.000 1.283 150 E HN 0.702 nan 8.360 nan 0.000 0.416 151 E N 1.544 121.773 120.200 0.048 0.000 2.169 151 E HA -0.272 4.046 4.350 -0.054 0.000 0.202 151 E C 1.523 178.144 176.600 0.035 0.000 1.016 151 E CA 1.820 58.243 56.400 0.038 0.000 0.817 151 E CB 0.200 29.917 29.700 0.028 0.000 0.736 151 E HN 0.580 nan 8.360 nan 0.000 0.462 152 Q N 0.304 120.126 119.800 0.037 0.000 2.482 152 Q HA -0.066 4.242 4.340 -0.054 0.000 0.209 152 Q C -0.320 175.703 176.000 0.040 0.000 0.961 152 Q CA 0.430 56.254 55.803 0.034 0.000 0.945 152 Q CB -0.301 28.457 28.738 0.034 0.000 1.012 152 Q HN 0.335 nan 8.270 nan 0.000 0.515 153 E N 1.870 122.098 120.200 0.046 0.000 1.948 153 E HA -0.231 4.087 4.350 -0.054 0.000 0.176 153 E C -0.349 176.280 176.600 0.048 0.000 1.347 153 E CA 0.926 57.355 56.400 0.048 0.000 0.652 153 E CB -0.960 28.762 29.700 0.037 0.000 1.039 153 E HN 0.754 nan 8.360 nan 0.000 0.304 154 E N -0.891 119.345 120.200 0.061 0.000 3.191 154 E HA 0.198 4.516 4.350 -0.054 0.000 0.192 154 E C -0.578 176.074 176.600 0.088 0.000 0.972 154 E CA -0.484 55.953 56.400 0.061 0.000 1.266 154 E CB 1.109 30.837 29.700 0.046 0.000 1.076 154 E HN -0.007 nan 8.360 nan 0.000 0.462 155 T N 2.945 117.555 114.554 0.093 0.000 2.991 155 T HA 0.320 4.638 4.350 -0.054 0.000 0.303 155 T C -2.868 171.865 174.700 0.054 0.000 1.015 155 T CA -1.569 60.579 62.100 0.080 0.000 1.007 155 T CB 1.923 70.835 68.868 0.073 0.000 1.034 155 T HN 0.017 nan 8.240 nan 0.000 0.446 156 P HA 0.133 nan 4.420 nan 0.000 0.258 156 P C -0.498 176.773 177.300 -0.049 0.000 1.187 156 P CA 0.108 63.191 63.100 -0.028 0.000 0.767 156 P CB 0.214 31.784 31.700 -0.217 0.000 0.770 157 S N 2.527 118.220 115.700 -0.010 0.000 2.632 157 S HA 0.704 5.141 4.470 -0.054 0.000 0.289 157 S C -0.774 173.826 174.600 0.001 0.000 1.115 157 S CA -0.794 57.406 58.200 -0.001 0.000 0.889 157 S CB 1.672 64.895 63.200 0.039 0.000 1.116 157 S HN 0.142 nan 8.310 nan 0.000 0.486 158 V N 0.985 120.903 119.914 0.007 0.000 2.577 158 V HA 0.949 5.037 4.120 -0.054 0.000 0.303 158 V C 0.196 176.307 176.094 0.029 0.000 1.042 158 V CA 0.226 62.527 62.300 0.003 0.000 0.872 158 V CB 0.593 32.405 31.823 -0.019 0.000 0.998 158 V HN 1.513 nan 8.190 nan 0.000 0.423 159 A N 4.755 127.582 122.820 0.011 0.000 2.438 159 A HA 0.881 5.169 4.320 -0.054 0.000 0.301 159 A C -1.299 176.214 177.584 -0.117 0.000 1.101 159 A CA -0.444 51.589 52.037 -0.007 0.000 0.621 159 A CB 1.066 20.100 19.000 0.056 0.000 1.350 159 A HN 1.175 nan 8.150 nan 0.000 0.496 160 I N -2.182 118.194 120.570 -0.322 0.000 2.822 160 I HA 0.699 4.837 4.170 -0.054 0.000 0.312 160 I C -0.419 175.357 176.117 -0.567 0.000 1.011 160 I CA -0.540 60.536 61.300 -0.373 0.000 1.105 160 I CB 1.640 39.434 38.000 -0.343 0.000 1.291 160 I HN 0.510 nan 8.210 nan 0.000 0.474 161 D N 2.461 122.625 120.400 -0.393 0.000 2.498 161 D HA 0.104 4.712 4.640 -0.054 0.000 0.229 161 D C 0.754 176.867 176.300 -0.312 0.000 1.188 161 D CA 0.096 53.925 54.000 -0.284 0.000 1.028 161 D CB -0.282 40.443 40.800 -0.124 0.000 1.087 161 D HN 0.568 nan 8.370 nan 0.000 0.510 162 Y N 1.075 121.351 120.300 -0.040 0.000 2.139 162 Y HA -0.231 4.286 4.550 -0.055 0.000 0.282 162 Y C 2.355 178.271 175.900 0.027 0.000 1.179 162 Y CA 1.264 59.367 58.100 0.006 0.000 1.161 162 Y CB -0.041 38.395 38.460 -0.040 0.000 0.970 162 Y HN 0.372 nan 8.280 nan 0.000 0.511 163 E N 0.265 120.549 120.200 0.139 0.000 2.118 163 E HA -0.229 4.089 4.350 -0.054 0.000 0.195 163 E C 1.954 178.620 176.600 0.110 0.000 0.992 163 E CA 1.136 57.601 56.400 0.107 0.000 0.804 163 E CB -0.010 29.727 29.700 0.062 0.000 0.741 163 E HN 0.481 nan 8.360 nan 0.000 0.458 164 Q N -0.325 119.511 119.800 0.060 0.000 2.187 164 Q HA 0.015 4.323 4.340 -0.054 0.000 0.199 164 Q C 1.918 178.076 176.000 0.263 0.000 0.957 164 Q CA 0.974 56.853 55.803 0.127 0.000 0.857 164 Q CB -0.170 28.640 28.738 0.120 0.000 0.929 164 Q HN 0.284 nan 8.270 nan 0.000 0.453 165 A N 1.433 124.310 122.820 0.095 0.000 1.834 165 A HA -0.180 4.108 4.320 -0.054 0.000 0.216 165 A C 1.974 179.735 177.584 0.295 0.000 1.203 165 A CA 1.389 53.536 52.037 0.183 0.000 0.621 165 A CB -0.777 18.333 19.000 0.184 0.000 0.841 165 A HN 0.302 nan 8.150 nan 0.000 0.446 166 I N -1.267 119.525 120.570 0.369 0.000 2.236 166 I HA -0.278 3.860 4.170 -0.054 0.000 0.249 166 I C 2.378 178.596 176.117 0.168 0.000 1.102 166 I CA 1.852 63.294 61.300 0.235 0.000 1.365 166 I CB -1.600 36.431 38.000 0.053 0.000 1.051 166 I HN 0.591 nan 8.210 nan 0.000 0.420 167 Y N 2.422 122.772 120.300 0.084 0.000 2.089 167 Y HA -0.286 4.231 4.550 -0.054 0.000 0.282 167 Y C 2.386 178.327 175.900 0.067 0.000 1.139 167 Y CA 2.047 60.183 58.100 0.061 0.000 1.123 167 Y CB -0.299 38.196 38.460 0.057 0.000 0.980 167 Y HN 0.214 nan 8.280 nan 0.000 0.493 168 D N 0.215 120.786 120.400 0.284 0.000 2.182 168 D HA -0.196 4.412 4.640 -0.054 0.000 0.201 168 D C 2.149 178.465 176.300 0.026 0.000 0.986 168 D CA 1.348 55.435 54.000 0.146 0.000 0.847 168 D CB -0.496 40.421 40.800 0.196 0.000 0.942 168 D HN 0.530 nan 8.370 nan 0.000 0.467 169 A N 0.692 123.541 122.820 0.048 0.000 1.854 169 A HA -0.077 4.211 4.320 -0.054 0.000 0.214 169 A C 2.574 180.156 177.584 -0.004 0.000 1.192 169 A CA 0.915 52.968 52.037 0.026 0.000 0.611 169 A CB -0.772 18.261 19.000 0.056 0.000 0.832 169 A HN 0.107 nan 8.150 nan 0.000 0.442 170 V N 0.752 120.653 119.914 -0.021 0.000 2.231 170 V HA -0.314 3.774 4.120 -0.054 0.000 0.248 170 V C 2.616 178.642 176.094 -0.114 0.000 1.054 170 V CA 2.642 64.917 62.300 -0.041 0.000 1.015 170 V CB -0.742 31.043 31.823 -0.063 0.000 0.638 170 V HN 0.656 nan 8.190 nan 0.000 0.444 171 K N 0.496 120.735 120.400 -0.268 0.000 2.059 171 K HA -0.233 4.055 4.320 -0.054 0.000 0.212 171 K C 2.041 178.577 176.600 -0.106 0.000 1.050 171 K CA 2.088 58.208 56.287 -0.279 0.000 0.927 171 K CB -0.940 31.289 32.500 -0.452 0.000 0.714 171 K HN 0.464 nan 8.250 nan 0.000 0.447 172 L N -0.038 121.148 121.223 -0.061 0.000 2.127 172 L HA -0.141 4.167 4.340 -0.054 0.000 0.211 172 L C 2.011 178.898 176.870 0.028 0.000 1.089 172 L CA 1.311 56.145 54.840 -0.009 0.000 0.757 172 L CB -0.130 41.931 42.059 0.003 0.000 0.899 172 L HN 0.255 nan 8.230 nan 0.000 0.434 173 L N -1.270 119.979 121.223 0.044 0.000 2.072 173 L HA -0.150 4.158 4.340 -0.054 0.000 0.205 173 L C 2.500 179.470 176.870 0.165 0.000 1.079 173 L CA 0.835 55.760 54.840 0.142 0.000 0.752 173 L CB -0.451 41.658 42.059 0.083 0.000 0.906 173 L HN 0.160 nan 8.230 nan 0.000 0.436 174 V N -0.105 119.849 119.914 0.066 0.000 2.255 174 V HA -0.307 3.781 4.120 -0.054 0.000 0.247 174 V C 1.958 178.069 176.094 0.029 0.000 1.051 174 V CA 1.952 64.281 62.300 0.049 0.000 1.018 174 V CB -0.612 31.203 31.823 -0.014 0.000 0.641 174 V HN 0.438 nan 8.190 nan 0.000 0.445 175 D N -0.195 120.210 120.400 0.009 0.000 2.354 175 D HA -0.151 4.457 4.640 -0.054 0.000 0.216 175 D C 1.991 178.290 176.300 -0.003 0.000 0.970 175 D CA 1.014 55.014 54.000 0.000 0.000 0.905 175 D CB -0.196 40.602 40.800 -0.003 0.000 0.903 175 D HN 0.442 nan 8.370 nan 0.000 0.508 176 K N -0.813 119.593 120.400 0.009 0.000 2.393 176 K HA 0.153 4.440 4.320 -0.054 0.000 0.193 176 K C 1.010 177.531 176.600 -0.133 0.000 1.026 176 K CA 0.438 56.704 56.287 -0.035 0.000 1.064 176 K CB 0.748 33.257 32.500 0.014 0.000 0.833 176 K HN 0.154 nan 8.250 nan 0.000 0.521 177 G N 1.106 109.846 108.800 -0.099 0.000 2.168 177 G HA2 -0.165 3.763 3.960 -0.054 0.000 0.197 177 G HA3 -0.165 3.763 3.960 -0.054 0.000 0.197 177 G C -0.336 174.484 174.900 -0.133 0.000 0.997 177 G CA -0.512 44.516 45.100 -0.121 0.000 0.658 177 G HN 0.299 nan 8.290 nan 0.000 0.513 178 H N 0.452 119.534 119.070 0.021 0.000 2.582 178 H HA 0.484 5.009 4.556 -0.053 0.000 0.345 178 H C 0.988 176.341 175.328 0.043 0.000 1.104 178 H CA 1.151 57.221 56.048 0.037 0.000 1.390 178 H CB 1.446 31.233 29.762 0.043 0.000 1.461 178 H HN 0.154 nan 8.280 nan 0.000 0.551 179 T N 0.532 115.200 114.554 0.190 0.000 2.975 179 T HA 0.058 4.376 4.350 -0.054 0.000 0.261 179 T C -0.018 174.777 174.700 0.159 0.000 0.984 179 T CA -0.053 62.123 62.100 0.127 0.000 0.911 179 T CB 0.720 69.638 68.868 0.082 0.000 1.127 179 T HN 0.482 nan 8.240 nan 0.000 0.514 180 D N 1.969 122.515 120.400 0.244 0.000 2.400 180 D HA 0.380 4.988 4.640 -0.054 0.000 0.272 180 D C -0.771 175.754 176.300 0.375 0.000 1.220 180 D CA -0.168 54.086 54.000 0.423 0.000 0.897 180 D CB 0.957 42.061 40.800 0.507 0.000 1.134 180 D HN 0.356 nan 8.370 nan 0.000 0.507 181 I N 1.220 121.993 120.570 0.340 0.000 2.336 181 I HA 0.507 4.645 4.170 -0.054 0.000 0.292 181 I C 0.484 176.811 176.117 0.351 0.000 0.991 181 I CA -0.778 60.647 61.300 0.208 0.000 1.227 181 I CB 1.694 39.809 38.000 0.192 0.000 1.366 181 I HN 0.129 nan 8.210 nan 0.000 0.466 182 A N 6.794 129.640 122.820 0.044 0.000 2.306 182 A HA 0.663 4.951 4.320 -0.054 0.000 0.330 182 A C -1.151 176.456 177.584 0.038 0.000 1.146 182 A CA -0.433 51.598 52.037 -0.009 0.000 0.827 182 A CB 0.989 19.733 19.000 -0.426 0.000 1.178 182 A HN 0.708 nan 8.150 nan 0.000 0.490 183 F N 2.487 122.227 119.950 -0.350 0.000 2.449 183 F HA 0.549 5.043 4.527 -0.055 0.000 0.342 183 F C -0.864 174.736 175.800 -0.333 0.000 1.127 183 F CA -0.846 56.837 58.000 -0.529 0.000 0.975 183 F CB 1.505 39.743 39.000 -1.271 0.000 1.146 183 F HN 0.294 nan 8.300 nan 0.000 0.444 184 V N 6.614 126.222 119.914 -0.510 0.000 2.304 184 V HA 0.211 4.299 4.120 -0.054 0.000 0.269 184 V C 0.163 175.695 176.094 -0.938 0.000 1.036 184 V CA -0.229 61.706 62.300 -0.609 0.000 0.840 184 V CB 0.740 32.377 31.823 -0.309 0.000 1.036 184 V HN 0.855 nan 8.190 nan 0.000 0.466 185 S N 4.607 119.610 115.700 -1.161 0.000 2.647 185 S HA 0.840 5.278 4.470 -0.054 0.000 0.284 185 S C 0.381 174.599 174.600 -0.637 0.000 1.134 185 S CA 0.035 57.650 58.200 -0.975 0.000 1.027 185 S CB 1.668 64.330 63.200 -0.896 0.000 1.180 185 S HN 0.772 nan 8.310 nan 0.000 0.521 186 G N -0.271 108.167 108.800 -0.603 0.000 2.887 186 G HA2 0.637 4.564 3.960 -0.054 0.000 0.277 186 G HA3 0.637 4.564 3.960 -0.054 0.000 0.277 186 G C -2.979 171.614 174.900 -0.511 0.000 1.346 186 G CA -2.141 42.431 45.100 -0.880 0.000 1.058 186 G HN 0.651 nan 8.290 nan 0.000 0.535 187 P HA -0.028 nan 4.420 nan 0.000 0.261 187 P C 0.924 178.154 177.300 -0.115 0.000 1.183 187 P CA 0.323 63.317 63.100 -0.177 0.000 0.761 187 P CB 0.729 32.398 31.700 -0.053 0.000 0.785 188 M N 3.016 122.557 119.600 -0.099 0.000 2.319 188 M HA -0.101 4.347 4.480 -0.054 0.000 0.265 188 M C 2.149 178.433 176.300 -0.026 0.000 1.068 188 M CA 1.310 56.575 55.300 -0.059 0.000 1.118 188 M CB -1.486 31.085 32.600 -0.048 0.000 1.395 188 M HN 0.412 nan 8.290 nan 0.000 0.435 189 A N 0.699 123.507 122.820 -0.020 0.000 1.915 189 A HA -0.184 4.104 4.320 -0.054 0.000 0.220 189 A C 0.971 178.559 177.584 0.006 0.000 1.198 189 A CA 1.334 53.370 52.037 -0.002 0.000 0.647 189 A CB -0.846 18.156 19.000 0.004 0.000 0.825 189 A HN 0.578 nan 8.150 nan 0.000 0.456 190 E N -0.001 120.205 120.200 0.010 0.000 2.366 190 E HA 0.141 4.458 4.350 -0.054 0.000 0.266 190 E C -1.928 174.672 176.600 0.001 0.000 1.015 190 E CA -1.582 54.826 56.400 0.014 0.000 0.906 190 E CB 0.328 30.052 29.700 0.039 0.000 0.979 190 E HN 0.241 nan 8.360 nan 0.000 0.443 191 P HA -0.134 nan 4.420 nan 0.000 0.225 191 P C 1.188 178.487 177.300 -0.003 0.000 1.148 191 P CA 0.758 63.862 63.100 0.007 0.000 0.779 191 P CB 0.141 31.850 31.700 0.015 0.000 0.780 192 I N -1.371 119.176 120.570 -0.039 0.000 2.614 192 I HA -0.231 3.907 4.170 -0.054 0.000 0.258 192 I C 1.119 177.180 176.117 -0.093 0.000 1.189 192 I CA 1.668 62.900 61.300 -0.113 0.000 1.462 192 I CB 0.041 37.871 38.000 -0.283 0.000 1.092 192 I HN -0.076 nan 8.210 nan 0.000 0.442 193 N N 0.349 119.021 118.700 -0.047 0.000 2.322 193 N HA -0.060 4.648 4.740 -0.054 0.000 0.186 193 N C 1.853 177.388 175.510 0.042 0.000 1.037 193 N CA 0.554 53.595 53.050 -0.014 0.000 0.869 193 N CB -0.224 38.223 38.487 -0.067 0.000 1.036 193 N HN 0.060 nan 8.380 nan 0.000 0.439 194 R N 0.733 121.247 120.500 0.022 0.000 2.081 194 R HA 0.152 4.460 4.340 -0.054 0.000 0.235 194 R C 1.463 177.791 176.300 0.047 0.000 1.131 194 R CA 1.698 57.821 56.100 0.038 0.000 0.960 194 R CB -0.328 29.983 30.300 0.018 0.000 0.856 194 R HN 0.069 nan 8.270 nan 0.000 0.436 195 S N -0.388 115.334 115.700 0.037 0.000 2.486 195 S HA 0.171 4.608 4.470 -0.054 0.000 0.220 195 S C 1.046 175.677 174.600 0.051 0.000 1.011 195 S CA 0.202 58.425 58.200 0.038 0.000 0.921 195 S CB 0.264 63.483 63.200 0.031 0.000 0.785 195 S HN 0.161 nan 8.310 nan 0.000 0.517 196 K N 1.645 122.080 120.400 0.059 0.000 2.494 196 K HA 0.323 4.611 4.320 -0.054 0.000 0.244 196 K C 1.821 178.475 176.600 0.091 0.000 1.137 196 K CA 0.272 56.609 56.287 0.083 0.000 0.872 196 K CB -0.756 31.815 32.500 0.118 0.000 1.456 196 K HN -0.012 nan 8.250 nan 0.000 0.435 197 K N 1.451 121.898 120.400 0.077 0.000 2.044 197 K HA -0.169 4.119 4.320 -0.054 0.000 0.210 197 K C 2.180 178.802 176.600 0.037 0.000 1.049 197 K CA 1.509 57.831 56.287 0.059 0.000 0.927 197 K CB -0.343 32.192 32.500 0.058 0.000 0.713 197 K HN 0.003 nan 8.250 nan 0.000 0.443 198 L N 1.189 122.534 121.223 0.202 0.000 2.017 198 L HA -0.213 4.095 4.340 -0.054 0.000 0.208 198 L C 2.105 179.098 176.870 0.206 0.000 1.073 198 L CA 1.701 56.720 54.840 0.297 0.000 0.745 198 L CB -0.250 41.995 42.059 0.311 0.000 0.894 198 L HN 0.136 nan 8.230 nan 0.000 0.432 199 Q N -0.113 119.761 119.800 0.124 0.000 2.224 199 Q HA -0.051 4.257 4.340 -0.054 0.000 0.203 199 Q C 2.152 178.205 176.000 0.088 0.000 0.970 199 Q CA 1.316 57.165 55.803 0.076 0.000 0.865 199 Q CB -0.803 27.962 28.738 0.046 0.000 0.922 199 Q HN 0.680 nan 8.270 nan 0.000 0.445 200 G N -0.375 108.487 108.800 0.104 0.000 2.402 200 G HA2 -0.282 3.646 3.960 -0.054 0.000 0.216 200 G HA3 -0.282 3.646 3.960 -0.054 0.000 0.216 200 G C 1.399 176.411 174.900 0.186 0.000 1.162 200 G CA 0.634 45.823 45.100 0.150 0.000 0.777 200 G HN 0.445 nan 8.290 nan 0.000 0.539 201 Y N 1.527 121.784 120.300 -0.072 0.000 2.114 201 Y HA -0.063 4.457 4.550 -0.051 0.000 0.284 201 Y C 2.823 178.743 175.900 0.033 0.000 1.143 201 Y CA 2.188 60.216 58.100 -0.121 0.000 1.135 201 Y CB -0.049 38.194 38.460 -0.363 0.000 0.980 201 Y HN 0.111 nan 8.280 nan 0.000 0.499 202 K N 0.029 120.434 120.400 0.007 0.000 2.097 202 K HA -0.176 4.112 4.320 -0.054 0.000 0.206 202 K C 2.306 178.861 176.600 -0.075 0.000 1.049 202 K CA 1.411 57.626 56.287 -0.119 0.000 0.933 202 K CB -0.246 32.168 32.500 -0.143 0.000 0.717 202 K HN 0.263 nan 8.250 nan 0.000 0.442 203 R N 0.731 121.247 120.500 0.025 0.000 2.189 203 R HA -0.045 4.262 4.340 -0.054 0.000 0.223 203 R C 2.055 178.479 176.300 0.208 0.000 1.092 203 R CA 0.924 57.077 56.100 0.088 0.000 0.989 203 R CB -0.029 30.326 30.300 0.092 0.000 0.876 203 R HN 0.188 nan 8.270 nan 0.000 0.457 204 A N 0.986 123.908 122.820 0.170 0.000 1.854 204 A HA -0.085 4.203 4.320 -0.054 0.000 0.214 204 A C 2.101 179.630 177.584 -0.091 0.000 1.192 204 A CA 0.856 52.868 52.037 -0.043 0.000 0.611 204 A CB -0.443 18.356 19.000 -0.335 0.000 0.832 204 A HN 0.282 nan 8.150 nan 0.000 0.442 205 L N -0.694 120.449 121.223 -0.135 0.000 2.141 205 L HA -0.145 4.163 4.340 -0.054 0.000 0.209 205 L C 2.613 179.465 176.870 -0.030 0.000 1.094 205 L CA 1.067 55.848 54.840 -0.098 0.000 0.763 205 L CB -0.647 41.334 42.059 -0.129 0.000 0.908 205 L HN 0.402 nan 8.230 nan 0.000 0.437 206 E N 0.941 121.134 120.200 -0.012 0.000 2.038 206 E HA -0.243 4.074 4.350 -0.054 0.000 0.195 206 E C 1.846 178.462 176.600 0.027 0.000 1.000 206 E CA 1.534 57.939 56.400 0.009 0.000 0.803 206 E CB -0.008 29.697 29.700 0.008 0.000 0.750 206 E HN 0.561 nan 8.360 nan 0.000 0.448 207 E N -0.643 119.593 120.200 0.060 0.000 2.511 207 E HA -0.003 4.315 4.350 -0.054 0.000 0.196 207 E C 1.144 177.769 176.600 0.042 0.000 1.066 207 E CA 0.369 56.812 56.400 0.072 0.000 0.871 207 E CB 0.253 30.043 29.700 0.150 0.000 0.863 207 E HN 0.141 nan 8.360 nan 0.000 0.520 208 A N 0.621 123.449 122.820 0.014 0.000 2.348 208 A HA 0.099 4.387 4.320 -0.054 0.000 0.224 208 A C 0.362 177.947 177.584 0.002 0.000 1.227 208 A CA -0.193 51.842 52.037 -0.004 0.000 0.885 208 A CB 0.050 19.031 19.000 -0.032 0.000 0.933 208 A HN 0.203 nan 8.150 nan 0.000 0.506 209 N N -1.524 117.180 118.700 0.007 0.000 2.708 209 N HA -0.150 4.558 4.740 -0.054 0.000 0.251 209 N C -0.607 174.907 175.510 0.006 0.000 1.123 209 N CA 0.959 54.014 53.050 0.008 0.000 0.739 209 N CB -1.664 36.828 38.487 0.009 0.000 1.113 209 N HN 0.546 nan 8.380 nan 0.000 0.561 210 L N 0.773 121.998 121.223 0.003 0.000 2.325 210 L HA 0.518 4.825 4.340 -0.054 0.000 0.279 210 L C -1.530 175.347 176.870 0.011 0.000 1.054 210 L CA -1.697 53.145 54.840 0.003 0.000 0.804 210 L CB 0.857 42.916 42.059 0.001 0.000 1.200 210 L HN -0.079 nan 8.230 nan 0.000 0.436 211 P HA -0.004 nan 4.420 nan 0.000 0.271 211 P C -0.924 176.401 177.300 0.041 0.000 1.218 211 P CA -0.262 62.851 63.100 0.022 0.000 0.780 211 P CB 0.643 32.334 31.700 -0.014 0.000 0.901 212 F N 3.324 123.240 119.950 -0.057 0.000 2.438 212 F HA 0.250 4.744 4.527 -0.055 0.000 0.360 212 F C 0.315 176.093 175.800 -0.037 0.000 1.118 212 F CA -0.726 57.249 58.000 -0.041 0.000 1.164 212 F CB -0.046 38.946 39.000 -0.012 0.000 1.131 212 F HN 0.170 nan 8.300 nan 0.000 0.527 213 N N 5.376 123.678 118.700 -0.665 0.000 2.645 213 N HA 0.076 4.784 4.740 -0.054 0.000 0.233 213 N C 1.057 176.134 175.510 -0.722 0.000 1.058 213 N CA -0.013 52.651 53.050 -0.644 0.000 0.942 213 N CB 0.248 38.276 38.487 -0.765 0.000 1.210 213 N HN 0.624 nan 8.380 nan 0.000 0.512 214 E N 2.042 121.835 120.200 -0.678 0.000 2.197 214 E HA -0.293 4.025 4.350 -0.054 0.000 0.205 214 E C 0.720 177.244 176.600 -0.127 0.000 1.029 214 E CA 1.605 57.797 56.400 -0.348 0.000 0.828 214 E CB 0.188 29.862 29.700 -0.043 0.000 0.737 214 E HN 0.752 nan 8.360 nan 0.000 0.464 215 Q N -1.263 118.494 119.800 -0.071 0.000 2.364 215 Q HA -0.045 4.263 4.340 -0.054 0.000 0.207 215 Q C 1.604 177.790 176.000 0.311 0.000 0.970 215 Q CA 0.507 56.379 55.803 0.115 0.000 0.888 215 Q CB -0.129 28.683 28.738 0.124 0.000 0.951 215 Q HN 0.355 nan 8.270 nan 0.000 0.469 216 F N 0.546 120.448 119.950 -0.080 0.000 2.731 216 F HA 0.100 4.596 4.527 -0.051 0.000 0.304 216 F C -0.006 175.775 175.800 -0.032 0.000 1.133 216 F CA -0.632 57.355 58.000 -0.022 0.000 1.380 216 F CB 0.913 39.931 39.000 0.029 0.000 1.079 216 F HN -0.180 nan 8.300 nan 0.000 0.550 217 V N 1.094 121.060 119.914 0.087 0.000 2.326 217 V HA 0.525 4.613 4.120 -0.054 0.000 0.281 217 V C 0.004 176.001 176.094 -0.162 0.000 1.015 217 V CA -0.820 61.458 62.300 -0.037 0.000 0.823 217 V CB 0.991 32.865 31.823 0.085 0.000 1.009 217 V HN 0.105 nan 8.190 nan 0.000 0.436 218 A N 3.640 126.293 122.820 -0.279 0.000 2.288 218 A HA 0.643 4.931 4.320 -0.054 0.000 0.320 218 A C 0.013 177.364 177.584 -0.388 0.000 1.217 218 A CA -0.515 51.322 52.037 -0.334 0.000 0.840 218 A CB 0.668 19.486 19.000 -0.303 0.000 1.179 218 A HN 0.845 nan 8.150 nan 0.000 0.504 219 E N 3.391 123.391 120.200 -0.333 0.000 1.986 219 E HA 0.413 4.731 4.350 -0.054 0.000 0.264 219 E C 0.770 177.182 176.600 -0.313 0.000 1.023 219 E CA -0.272 55.929 56.400 -0.331 0.000 0.834 219 E CB 0.368 29.921 29.700 -0.245 0.000 1.111 219 E HN 0.793 nan 8.360 nan 0.000 0.417 220 G N 2.978 111.556 108.800 -0.370 0.000 2.468 220 G HA2 -0.014 3.914 3.960 -0.054 0.000 0.264 220 G HA3 -0.014 3.914 3.960 -0.054 0.000 0.264 220 G C 0.209 174.901 174.900 -0.346 0.000 1.460 220 G CA 0.338 45.241 45.100 -0.328 0.000 1.060 220 G HN 0.736 nan 8.290 nan 0.000 0.543 221 D N -4.604 115.603 120.400 -0.321 0.000 2.615 221 D HA 0.114 4.722 4.640 -0.054 0.000 0.274 221 D C 0.219 176.431 176.300 -0.146 0.000 1.512 221 D CA -0.553 53.291 54.000 -0.259 0.000 0.803 221 D CB -0.260 40.484 40.800 -0.095 0.000 1.182 221 D HN 0.385 nan 8.370 nan 0.000 0.473 222 Y N -0.856 119.396 120.300 -0.080 0.000 4.526 222 Y HA -0.273 4.241 4.550 -0.059 0.000 0.313 222 Y C 0.497 176.387 175.900 -0.017 0.000 1.064 222 Y CA 0.911 58.977 58.100 -0.056 0.000 1.702 222 Y CB -2.233 36.204 38.460 -0.038 0.000 0.917 222 Y HN 0.089 nan 8.280 nan 0.000 0.414 223 T N 1.622 116.230 114.554 0.090 0.000 2.867 223 T HA 0.020 4.338 4.350 -0.054 0.000 0.297 223 T C 0.930 175.673 174.700 0.070 0.000 0.989 223 T CA 0.381 62.533 62.100 0.086 0.000 1.159 223 T CB 0.499 69.394 68.868 0.045 0.000 0.928 223 T HN 0.372 nan 8.240 nan 0.000 0.538 224 Y N 3.059 123.364 120.300 0.008 0.000 2.283 224 Y HA -0.261 4.306 4.550 0.029 0.000 0.285 224 Y C 1.516 177.404 175.900 -0.021 0.000 1.176 224 Y CA 1.830 59.922 58.100 -0.014 0.000 1.229 224 Y CB -0.189 38.264 38.460 -0.012 0.000 0.975 224 Y HN 0.699 nan 8.280 nan 0.000 0.537 225 D N -0.756 119.599 120.400 -0.075 0.000 2.183 225 D HA -0.129 4.479 4.640 -0.054 0.000 0.205 225 D C 2.360 178.565 176.300 -0.157 0.000 0.962 225 D CA 1.525 55.435 54.000 -0.151 0.000 0.849 225 D CB -0.167 40.629 40.800 -0.007 0.000 0.978 225 D HN 0.450 nan 8.370 nan 0.000 0.488 226 S N -0.235 115.399 115.700 -0.110 0.000 2.465 226 S HA -0.092 4.346 4.470 -0.054 0.000 0.241 226 S C 2.114 176.616 174.600 -0.164 0.000 1.000 226 S CA 0.991 59.118 58.200 -0.123 0.000 0.964 226 S CB -0.730 62.399 63.200 -0.119 0.000 0.763 226 S HN 0.292 nan 8.310 nan 0.000 0.512 227 G N 2.011 110.690 108.800 -0.201 0.000 2.394 227 G HA2 0.043 3.971 3.960 -0.054 0.000 0.214 227 G HA3 0.043 3.971 3.960 -0.054 0.000 0.214 227 G C 1.346 176.119 174.900 -0.212 0.000 1.176 227 G CA 0.702 45.673 45.100 -0.215 0.000 0.786 227 G HN 0.495 nan 8.290 nan 0.000 0.533 228 L N 0.585 121.647 121.223 -0.268 0.000 1.989 228 L HA -0.088 4.220 4.340 -0.054 0.000 0.211 228 L C 2.815 179.611 176.870 -0.123 0.000 1.071 228 L CA 1.747 56.468 54.840 -0.199 0.000 0.749 228 L CB -0.577 41.351 42.059 -0.218 0.000 0.890 228 L HN 0.242 nan 8.230 nan 0.000 0.431 229 E N -0.094 120.038 120.200 -0.114 0.000 2.209 229 E HA -0.218 4.100 4.350 -0.054 0.000 0.196 229 E C 2.191 178.753 176.600 -0.062 0.000 0.993 229 E CA 1.022 57.378 56.400 -0.073 0.000 0.819 229 E CB -0.237 29.421 29.700 -0.069 0.000 0.745 229 E HN 0.558 nan 8.360 nan 0.000 0.477 230 A N 1.024 123.783 122.820 -0.101 0.000 1.903 230 A HA -0.042 4.246 4.320 -0.054 0.000 0.213 230 A C 2.146 179.688 177.584 -0.072 0.000 1.185 230 A CA 0.543 52.514 52.037 -0.110 0.000 0.628 230 A CB -0.461 18.436 19.000 -0.172 0.000 0.830 230 A HN 0.265 nan 8.150 nan 0.000 0.446 231 L N -0.100 121.073 121.223 -0.084 0.000 2.042 231 L HA -0.264 4.044 4.340 -0.054 0.000 0.210 231 L C 2.505 179.352 176.870 -0.038 0.000 1.076 231 L CA 2.266 57.064 54.840 -0.070 0.000 0.749 231 L CB -0.450 41.565 42.059 -0.073 0.000 0.893 231 L HN 0.495 nan 8.230 nan 0.000 0.432 232 Q N -1.045 118.739 119.800 -0.026 0.000 2.030 232 Q HA -0.288 4.020 4.340 -0.054 0.000 0.204 232 Q C 2.267 178.272 176.000 0.008 0.000 0.986 232 Q CA 1.817 57.611 55.803 -0.014 0.000 0.843 232 Q CB -0.633 28.097 28.738 -0.014 0.000 0.904 232 Q HN 0.658 nan 8.270 nan 0.000 0.420 233 H N 1.100 120.132 119.070 -0.063 0.000 2.387 233 H HA -0.108 4.416 4.556 -0.054 0.000 0.299 233 H C 1.835 177.135 175.328 -0.047 0.000 1.099 233 H CA 1.384 57.401 56.048 -0.052 0.000 1.315 233 H CB -0.105 29.622 29.762 -0.058 0.000 1.380 233 H HN 0.214 nan 8.280 nan 0.000 0.513 234 L N -0.429 120.899 121.223 0.176 0.000 2.156 234 L HA -0.134 4.174 4.340 -0.054 0.000 0.208 234 L C 2.445 179.298 176.870 -0.029 0.000 1.095 234 L CA 0.667 55.552 54.840 0.075 0.000 0.770 234 L CB -0.208 41.812 42.059 -0.065 0.000 0.914 234 L HN 0.216 nan 8.230 nan 0.000 0.439 235 M N -1.170 118.405 119.600 -0.042 0.000 2.506 235 M HA -0.058 4.390 4.480 -0.054 0.000 0.260 235 M C 2.344 178.614 176.300 -0.049 0.000 1.104 235 M CA 0.935 56.208 55.300 -0.044 0.000 1.112 235 M CB -0.276 32.301 32.600 -0.039 0.000 1.401 235 M HN 0.022 nan 8.290 nan 0.000 0.473 236 S N -0.348 115.300 115.700 -0.088 0.000 2.428 236 S HA 0.095 4.533 4.470 -0.054 0.000 0.230 236 S C 0.839 175.376 174.600 -0.105 0.000 1.014 236 S CA 0.133 58.262 58.200 -0.118 0.000 0.957 236 S CB -0.257 62.819 63.200 -0.207 0.000 0.784 236 S HN 0.368 nan 8.310 nan 0.000 0.499 237 L N 1.898 123.069 121.223 -0.087 0.000 2.479 237 L HA 0.092 4.400 4.340 -0.054 0.000 0.270 237 L C 1.532 178.410 176.870 0.013 0.000 1.236 237 L CA -0.398 54.431 54.840 -0.019 0.000 0.823 237 L CB 0.167 42.280 42.059 0.089 0.000 1.098 237 L HN 0.180 nan 8.230 nan 0.000 0.500 238 D N 0.714 121.127 120.400 0.022 0.000 2.075 238 D HA -0.107 4.501 4.640 -0.054 0.000 0.196 238 D C 0.823 177.154 176.300 0.052 0.000 0.985 238 D CA 1.542 55.556 54.000 0.023 0.000 0.834 238 D CB 0.168 40.975 40.800 0.012 0.000 0.987 238 D HN 0.357 nan 8.370 nan 0.000 0.452 239 K N 1.729 122.178 120.400 0.081 0.000 2.250 239 K HA 0.121 4.409 4.320 -0.054 0.000 0.285 239 K C -0.450 176.307 176.600 0.263 0.000 1.097 239 K CA -0.209 56.154 56.287 0.127 0.000 0.913 239 K CB 0.412 32.958 32.500 0.077 0.000 1.179 239 K HN -0.173 nan 8.250 nan 0.000 0.462 240 K N 4.410 124.917 120.400 0.179 0.000 2.154 240 K HA 0.256 4.543 4.320 -0.054 0.000 0.264 240 K C -2.365 174.290 176.600 0.091 0.000 1.008 240 K CA -1.908 54.443 56.287 0.106 0.000 0.937 240 K CB 0.724 33.239 32.500 0.023 0.000 1.002 240 K HN 0.402 nan 8.250 nan 0.000 0.469 241 P HA 0.083 nan 4.420 nan 0.000 0.276 241 P C -0.068 177.178 177.300 -0.091 0.000 1.244 241 P CA -0.355 62.546 63.100 -0.331 0.000 0.801 241 P CB 0.842 32.040 31.700 -0.838 0.000 1.006 242 T N -1.468 113.094 114.554 0.014 0.000 3.057 242 T HA 0.447 4.765 4.350 -0.054 0.000 0.254 242 T C 0.536 175.194 174.700 -0.069 0.000 1.094 242 T CA 0.089 62.246 62.100 0.095 0.000 1.088 242 T CB 0.086 69.175 68.868 0.368 0.000 0.934 242 T HN 0.558 nan 8.240 nan 0.000 0.497 243 A N 0.808 123.464 122.820 -0.275 0.000 2.566 243 A HA 0.732 5.020 4.320 -0.054 0.000 0.297 243 A C -1.584 175.860 177.584 -0.234 0.000 1.059 243 A CA -0.929 50.881 52.037 -0.378 0.000 0.691 243 A CB 1.135 19.583 19.000 -0.920 0.000 1.282 243 A HN 0.311 nan 8.150 nan 0.000 0.401 244 I N 1.468 121.947 120.570 -0.152 0.000 2.569 244 I HA 0.522 4.660 4.170 -0.054 0.000 0.296 244 I C -1.136 174.970 176.117 -0.019 0.000 1.028 244 I CA -0.945 60.298 61.300 -0.094 0.000 1.082 244 I CB 2.070 40.003 38.000 -0.111 0.000 1.264 244 I HN 0.551 nan 8.210 nan 0.000 0.429 245 L N 4.956 126.215 121.223 0.060 0.000 2.325 245 L HA 0.530 4.838 4.340 -0.054 0.000 0.281 245 L C -0.282 176.729 176.870 0.235 0.000 1.004 245 L CA 0.129 55.056 54.840 0.146 0.000 0.823 245 L CB 1.607 43.762 42.059 0.160 0.000 1.236 245 L HN 0.606 nan 8.230 nan 0.000 0.415 246 S N 3.372 119.171 115.700 0.166 0.000 2.525 246 S HA 0.681 5.119 4.470 -0.054 0.000 0.290 246 S C 1.099 175.829 174.600 0.218 0.000 1.152 246 S CA -0.032 58.230 58.200 0.103 0.000 1.072 246 S CB 1.557 64.774 63.200 0.030 0.000 1.027 246 S HN 0.892 nan 8.310 nan 0.000 0.500 247 A N 3.708 126.597 122.820 0.115 0.000 2.209 247 A HA 0.293 4.580 4.320 -0.054 0.000 0.212 247 A C 0.721 178.301 177.584 -0.008 0.000 1.158 247 A CA 0.621 52.689 52.037 0.052 0.000 0.742 247 A CB -0.366 18.591 19.000 -0.071 0.000 0.790 247 A HN 0.758 nan 8.150 nan 0.000 0.472 248 T N -1.518 113.081 114.554 0.076 0.000 2.894 248 T HA 0.306 4.624 4.350 -0.054 0.000 0.309 248 T C -0.440 174.333 174.700 0.121 0.000 1.208 248 T CA -0.586 61.581 62.100 0.111 0.000 1.016 248 T CB 1.735 70.686 68.868 0.138 0.000 1.192 248 T HN 0.030 nan 8.240 nan 0.000 0.491 249 D N 0.779 121.257 120.400 0.129 0.000 2.144 249 D HA -0.090 4.518 4.640 -0.054 0.000 0.199 249 D C 1.928 178.287 176.300 0.098 0.000 0.984 249 D CA 1.093 55.158 54.000 0.107 0.000 0.834 249 D CB 0.242 41.104 40.800 0.103 0.000 0.955 249 D HN 0.523 nan 8.370 nan 0.000 0.465 250 E N 0.440 120.708 120.200 0.114 0.000 2.035 250 E HA -0.192 4.126 4.350 -0.054 0.000 0.204 250 E C 2.245 178.924 176.600 0.133 0.000 1.025 250 E CA 1.007 57.498 56.400 0.151 0.000 0.835 250 E CB -0.374 29.421 29.700 0.157 0.000 0.764 250 E HN 0.375 nan 8.360 nan 0.000 0.457 251 M N 0.362 119.993 119.600 0.052 0.000 2.202 251 M HA -0.156 4.292 4.480 -0.054 0.000 0.262 251 M C 2.431 178.699 176.300 -0.052 0.000 1.063 251 M CA 1.352 56.625 55.300 -0.044 0.000 1.097 251 M CB -0.379 32.165 32.600 -0.093 0.000 1.382 251 M HN 0.092 nan 8.290 nan 0.000 0.413 252 A N 0.716 123.539 122.820 0.004 0.000 1.865 252 A HA -0.154 4.133 4.320 -0.054 0.000 0.217 252 A C 1.958 179.531 177.584 -0.018 0.000 1.191 252 A CA 1.570 53.609 52.037 0.004 0.000 0.623 252 A CB -0.790 18.236 19.000 0.043 0.000 0.826 252 A HN 0.364 nan 8.150 nan 0.000 0.444 253 L N 0.110 121.341 121.223 0.013 0.000 2.191 253 L HA -0.073 4.235 4.340 -0.054 0.000 0.212 253 L C 2.644 179.441 176.870 -0.121 0.000 1.103 253 L CA 1.637 56.454 54.840 -0.038 0.000 0.769 253 L CB -1.136 40.958 42.059 0.058 0.000 0.908 253 L HN 0.428 nan 8.230 nan 0.000 0.438 254 G N -0.785 107.875 108.800 -0.233 0.000 2.443 254 G HA2 -0.148 3.780 3.960 -0.054 0.000 0.219 254 G HA3 -0.148 3.780 3.960 -0.054 0.000 0.219 254 G C 1.506 176.246 174.900 -0.267 0.000 1.131 254 G CA 0.474 45.245 45.100 -0.548 0.000 0.775 254 G HN 0.250 nan 8.290 nan 0.000 0.547 255 I N 1.100 121.582 120.570 -0.147 0.000 2.270 255 I HA 0.014 4.152 4.170 -0.054 0.000 0.239 255 I C 2.737 178.835 176.117 -0.030 0.000 1.080 255 I CA 0.333 61.581 61.300 -0.087 0.000 1.383 255 I CB -1.122 36.838 38.000 -0.067 0.000 1.097 255 I HN 0.027 nan 8.210 nan 0.000 0.420 256 I N 1.398 121.969 120.570 0.001 0.000 2.053 256 I HA -0.365 3.773 4.170 -0.054 0.000 0.236 256 I C 2.712 178.936 176.117 0.178 0.000 1.038 256 I CA 2.037 63.389 61.300 0.085 0.000 1.304 256 I CB -1.821 36.253 38.000 0.123 0.000 1.023 256 I HN 0.372 nan 8.210 nan 0.000 0.395 257 H N 0.484 119.574 119.070 0.033 0.000 2.319 257 H HA -0.130 4.395 4.556 -0.051 0.000 0.299 257 H C 2.187 177.514 175.328 -0.002 0.000 1.092 257 H CA 1.084 57.157 56.048 0.041 0.000 1.302 257 H CB -0.021 29.812 29.762 0.119 0.000 1.373 257 H HN 0.430 nan 8.280 nan 0.000 0.497 258 A N 1.135 124.003 122.820 0.080 0.000 2.024 258 A HA -0.157 4.130 4.320 -0.054 0.000 0.220 258 A C 2.492 180.082 177.584 0.009 0.000 1.164 258 A CA 1.442 53.483 52.037 0.008 0.000 0.643 258 A CB -0.635 18.330 19.000 -0.058 0.000 0.806 258 A HN 0.499 nan 8.150 nan 0.000 0.451 259 A N -0.755 122.077 122.820 0.020 0.000 1.850 259 A HA -0.081 4.207 4.320 -0.054 0.000 0.212 259 A C 2.014 179.609 177.584 0.018 0.000 1.208 259 A CA 1.228 53.272 52.037 0.011 0.000 0.609 259 A CB -0.641 18.364 19.000 0.009 0.000 0.860 259 A HN 0.547 nan 8.150 nan 0.000 0.448 260 Q N -0.068 119.753 119.800 0.035 0.000 2.268 260 Q HA -0.253 4.055 4.340 -0.054 0.000 0.210 260 Q C 1.281 177.282 176.000 0.002 0.000 0.988 260 Q CA 1.742 57.556 55.803 0.018 0.000 0.883 260 Q CB -0.321 28.424 28.738 0.013 0.000 0.911 260 Q HN 0.634 nan 8.270 nan 0.000 0.430 261 D N 0.361 120.765 120.400 0.008 0.000 2.123 261 D HA -0.105 4.503 4.640 -0.054 0.000 0.200 261 D C 1.428 177.727 176.300 -0.001 0.000 0.976 261 D CA 0.929 54.930 54.000 0.001 0.000 0.831 261 D CB -0.079 40.727 40.800 0.009 0.000 0.974 261 D HN 0.258 nan 8.370 nan 0.000 0.469 262 Q N -0.502 119.298 119.800 -0.000 0.000 2.541 262 Q HA 0.139 4.447 4.340 -0.054 0.000 0.215 262 Q C 1.185 177.184 176.000 -0.003 0.000 0.977 262 Q CA 0.748 56.549 55.803 -0.004 0.000 0.934 262 Q CB 0.461 29.194 28.738 -0.007 0.000 0.988 262 Q HN 0.390 nan 8.270 nan 0.000 0.521 263 G N 0.516 109.315 108.800 -0.001 0.000 2.493 263 G HA2 -0.263 3.665 3.960 -0.054 0.000 0.206 263 G HA3 -0.263 3.665 3.960 -0.054 0.000 0.206 263 G C 0.193 175.095 174.900 0.003 0.000 1.109 263 G CA -0.200 44.899 45.100 -0.000 0.000 0.689 263 G HN 0.247 nan 8.290 nan 0.000 0.516 264 L N 1.623 122.848 121.223 0.003 0.000 2.621 264 L HA 0.302 4.610 4.340 -0.054 0.000 0.313 264 L C 0.278 177.155 176.870 0.011 0.000 1.277 264 L CA 0.909 55.753 54.840 0.007 0.000 0.857 264 L CB 0.034 42.096 42.059 0.005 0.000 1.093 264 L HN 0.277 nan 8.230 nan 0.000 0.527 265 S N 2.503 118.212 115.700 0.014 0.000 2.733 265 S HA 0.511 4.949 4.470 -0.054 0.000 0.307 265 S C -0.344 174.270 174.600 0.024 0.000 1.127 265 S CA -0.588 57.622 58.200 0.017 0.000 1.097 265 S CB 1.040 64.248 63.200 0.013 0.000 1.003 265 S HN 0.276 nan 8.310 nan 0.000 0.477 266 I N 5.652 126.239 120.570 0.030 0.000 2.496 266 I HA 0.250 4.388 4.170 -0.054 0.000 0.285 266 I C -0.910 175.228 176.117 0.035 0.000 1.080 266 I CA -1.706 59.615 61.300 0.035 0.000 1.404 266 I CB 0.652 38.679 38.000 0.045 0.000 1.403 266 I HN 0.405 nan 8.210 nan 0.000 0.539 267 P HA -0.020 nan 4.420 nan 0.000 0.245 267 P C 1.071 178.396 177.300 0.042 0.000 1.199 267 P CA 0.348 63.473 63.100 0.041 0.000 0.807 267 P CB 0.244 31.970 31.700 0.043 0.000 1.002 268 E N 0.471 120.691 120.200 0.033 0.000 2.394 268 E HA -0.204 4.114 4.350 -0.054 0.000 0.202 268 E C 0.469 177.088 176.600 0.031 0.000 1.029 268 E CA 1.236 57.653 56.400 0.029 0.000 0.855 268 E CB -0.021 29.691 29.700 0.020 0.000 0.770 268 E HN 0.162 nan 8.360 nan 0.000 0.527 269 D N -1.118 119.302 120.400 0.034 0.000 2.461 269 D HA 0.168 4.776 4.640 -0.054 0.000 0.266 269 D C -0.660 175.666 176.300 0.042 0.000 1.085 269 D CA 0.007 54.027 54.000 0.033 0.000 0.887 269 D CB 0.811 41.624 40.800 0.022 0.000 1.309 269 D HN 0.032 nan 8.370 nan 0.000 0.498 270 L N 0.934 122.183 121.223 0.043 0.000 2.526 270 L HA 0.352 4.660 4.340 -0.054 0.000 0.263 270 L C -1.729 175.164 176.870 0.038 0.000 0.943 270 L CA -0.549 54.312 54.840 0.036 0.000 0.859 270 L CB 2.310 44.371 42.059 0.003 0.000 1.313 270 L HN -0.287 nan 8.230 nan 0.000 0.406 271 D N 4.967 125.386 120.400 0.033 0.000 2.210 271 D HA 0.547 5.155 4.640 -0.054 0.000 0.249 271 D C -0.611 175.665 176.300 -0.040 0.000 1.078 271 D CA 0.299 54.312 54.000 0.021 0.000 0.875 271 D CB 1.890 42.735 40.800 0.076 0.000 1.175 271 D HN 0.403 nan 8.370 nan 0.000 0.440 272 I N 2.901 123.468 120.570 -0.005 0.000 2.569 272 I HA 0.362 4.500 4.170 -0.054 0.000 0.290 272 I C -0.485 175.641 176.117 0.016 0.000 1.088 272 I CA -0.607 60.690 61.300 -0.006 0.000 1.047 272 I CB 2.171 40.172 38.000 0.002 0.000 1.237 272 I HN 0.096 nan 8.210 nan 0.000 0.421 273 I N 4.616 125.201 120.570 0.025 0.000 2.466 273 I HA 0.496 4.634 4.170 -0.054 0.000 0.289 273 I C 0.554 176.718 176.117 0.079 0.000 1.026 273 I CA -0.411 60.916 61.300 0.045 0.000 1.078 273 I CB 2.025 40.051 38.000 0.044 0.000 1.249 273 I HN 0.632 nan 8.210 nan 0.000 0.429 274 G N 4.372 113.220 108.800 0.079 0.000 2.531 274 G HA2 0.628 4.556 3.960 -0.054 0.000 0.281 274 G HA3 0.628 4.556 3.960 -0.054 0.000 0.281 274 G C -1.556 173.458 174.900 0.190 0.000 1.382 274 G CA -0.142 45.033 45.100 0.125 0.000 1.045 274 G HN 0.379 nan 8.290 nan 0.000 0.533 275 F N -1.015 118.972 119.950 0.062 0.000 2.615 275 F HA 0.450 4.941 4.527 -0.060 0.000 0.312 275 F C -0.183 175.651 175.800 0.057 0.000 1.119 275 F CA -0.697 57.345 58.000 0.071 0.000 0.979 275 F CB 2.142 41.191 39.000 0.082 0.000 1.266 275 F HN 0.569 nan 8.300 nan 0.000 0.444 276 D N 1.571 122.175 120.400 0.340 0.000 1.643 276 D HA -0.190 4.418 4.640 -0.054 0.000 0.227 276 D C -0.262 176.141 176.300 0.171 0.000 1.028 276 D CA 1.326 55.511 54.000 0.307 0.000 1.202 276 D CB -0.899 40.056 40.800 0.258 0.000 1.422 276 D HN 0.685 nan 8.370 nan 0.000 0.710 277 N N 0.744 119.507 118.700 0.105 0.000 2.573 277 N HA -0.194 4.514 4.740 -0.054 0.000 0.280 277 N C -0.193 175.376 175.510 0.097 0.000 1.187 277 N CA 1.743 54.836 53.050 0.072 0.000 0.717 277 N CB -0.773 37.737 38.487 0.039 0.000 0.899 277 N HN 0.644 nan 8.380 nan 0.000 0.546 278 T N -0.983 113.632 114.554 0.102 0.000 2.898 278 T HA 0.473 4.791 4.350 -0.054 0.000 0.283 278 T C 1.425 176.164 174.700 0.065 0.000 1.059 278 T CA -0.408 61.753 62.100 0.101 0.000 0.958 278 T CB 0.817 69.757 68.868 0.120 0.000 1.594 278 T HN 0.325 nan 8.240 nan 0.000 0.598 279 R N -0.618 119.915 120.500 0.055 0.000 2.148 279 R HA 0.053 4.361 4.340 -0.054 0.000 0.227 279 R C 2.153 178.472 176.300 0.031 0.000 1.103 279 R CA 0.636 56.757 56.100 0.035 0.000 0.983 279 R CB -0.737 29.580 30.300 0.028 0.000 0.874 279 R HN 0.397 nan 8.270 nan 0.000 0.451 280 L N 0.557 121.802 121.223 0.037 0.000 2.083 280 L HA -0.158 4.150 4.340 -0.054 0.000 0.209 280 L C 2.187 179.075 176.870 0.031 0.000 1.083 280 L CA 1.491 56.346 54.840 0.027 0.000 0.752 280 L CB -0.780 41.296 42.059 0.029 0.000 0.899 280 L HN 0.025 nan 8.230 nan 0.000 0.433 281 S N 0.207 115.931 115.700 0.040 0.000 2.460 281 S HA -0.252 4.186 4.470 -0.054 0.000 0.241 281 S C 1.636 176.255 174.600 0.033 0.000 1.051 281 S CA 2.015 60.238 58.200 0.038 0.000 1.223 281 S CB -0.794 62.429 63.200 0.038 0.000 1.160 281 S HN 0.342 nan 8.310 nan 0.000 0.424 282 L N 0.622 121.862 121.223 0.028 0.000 2.675 282 L HA 0.189 4.497 4.340 -0.054 0.000 0.238 282 L C 1.497 178.382 176.870 0.025 0.000 1.155 282 L CA 0.804 55.659 54.840 0.025 0.000 0.881 282 L CB -0.670 41.400 42.059 0.018 0.000 1.008 282 L HN 0.286 nan 8.230 nan 0.000 0.443 283 M N -0.984 118.632 119.600 0.027 0.000 2.484 283 M HA 0.234 4.682 4.480 -0.054 0.000 0.307 283 M C -0.471 175.853 176.300 0.041 0.000 1.149 283 M CA -0.045 55.271 55.300 0.027 0.000 0.972 283 M CB 0.622 33.231 32.600 0.016 0.000 1.400 283 M HN -0.030 nan 8.290 nan 0.000 0.508 284 V N -0.498 119.449 119.914 0.054 0.000 3.166 284 V HA 0.617 4.705 4.120 -0.054 0.000 0.317 284 V C -0.562 175.592 176.094 0.101 0.000 1.136 284 V CA -1.017 61.340 62.300 0.095 0.000 1.035 284 V CB 2.238 34.110 31.823 0.082 0.000 1.110 284 V HN 0.171 nan 8.190 nan 0.000 0.450 285 R N 2.652 123.242 120.500 0.150 0.000 2.500 285 R HA 0.561 4.868 4.340 -0.054 0.000 0.299 285 R C -2.854 173.515 176.300 0.115 0.000 1.038 285 R CA -1.805 54.355 56.100 0.100 0.000 0.903 285 R CB 1.634 31.973 30.300 0.066 0.000 1.177 285 R HN 0.610 nan 8.270 nan 0.000 0.455 286 P HA 0.143 nan 4.420 nan 0.000 0.277 286 P C -0.820 176.517 177.300 0.062 0.000 1.271 286 P CA -0.484 62.653 63.100 0.062 0.000 0.795 286 P CB 0.633 32.363 31.700 0.049 0.000 1.101 287 Q N 0.117 119.945 119.800 0.046 0.000 2.304 287 Q HA 0.053 4.361 4.340 -0.054 0.000 0.301 287 Q C -0.141 175.883 176.000 0.041 0.000 1.063 287 Q CA 0.087 55.914 55.803 0.040 0.000 0.947 287 Q CB -0.209 28.547 28.738 0.030 0.000 1.201 287 Q HN 0.357 nan 8.270 nan 0.000 0.389 288 L N 2.013 123.260 121.223 0.040 0.000 2.265 288 L HA 0.174 4.482 4.340 -0.054 0.000 0.288 288 L C -0.467 176.422 176.870 0.032 0.000 1.058 288 L CA 0.236 55.099 54.840 0.038 0.000 0.809 288 L CB 1.143 43.227 42.059 0.041 0.000 1.179 288 L HN 0.444 nan 8.230 nan 0.000 0.429 289 S N 3.424 119.142 115.700 0.029 0.000 2.481 289 S HA 0.538 4.976 4.470 -0.054 0.000 0.276 289 S C 0.046 174.658 174.600 0.019 0.000 1.247 289 S CA -0.295 57.917 58.200 0.021 0.000 1.053 289 S CB 0.401 63.614 63.200 0.022 0.000 0.925 289 S HN 0.801 nan 8.310 nan 0.000 0.491 290 T N 1.911 116.468 114.554 0.004 0.000 2.864 290 T HA 0.378 4.696 4.350 -0.054 0.000 0.299 290 T C -0.529 174.125 174.700 -0.077 0.000 1.166 290 T CA -0.586 61.506 62.100 -0.014 0.000 1.007 290 T CB 1.230 70.107 68.868 0.015 0.000 1.219 290 T HN 0.285 nan 8.240 nan 0.000 0.506 291 V N 2.451 122.248 119.914 -0.195 0.000 2.488 291 V HA 0.246 4.334 4.120 -0.054 0.000 0.277 291 V C 0.216 176.139 176.094 -0.285 0.000 1.046 291 V CA -0.479 61.613 62.300 -0.347 0.000 0.986 291 V CB 0.958 32.255 31.823 -0.876 0.000 0.989 291 V HN 0.646 nan 8.190 nan 0.000 0.475 292 V N 5.680 125.512 119.914 -0.137 0.000 2.488 292 V HA 0.276 4.364 4.120 -0.054 0.000 0.277 292 V C 0.167 176.260 176.094 -0.001 0.000 1.046 292 V CA -0.127 62.147 62.300 -0.043 0.000 0.986 292 V CB 1.130 32.946 31.823 -0.011 0.000 0.989 292 V HN 0.961 nan 8.190 nan 0.000 0.475 293 Q N 7.151 126.994 119.800 0.071 0.000 2.325 293 Q HA 0.379 4.686 4.340 -0.054 0.000 0.270 293 Q C -2.480 173.613 176.000 0.155 0.000 1.020 293 Q CA -2.044 53.848 55.803 0.150 0.000 0.785 293 Q CB 2.747 31.658 28.738 0.289 0.000 1.259 293 Q HN 0.518 nan 8.270 nan 0.000 0.452 294 P HA 0.013 nan 4.420 nan 0.000 0.235 294 P C 0.283 177.659 177.300 0.126 0.000 1.765 294 P CA 0.058 63.226 63.100 0.115 0.000 1.034 294 P CB 0.203 31.957 31.700 0.091 0.000 1.984 295 T N 0.077 114.719 114.554 0.146 0.000 2.597 295 T HA -0.272 4.046 4.350 -0.054 0.000 0.267 295 T C 1.378 176.076 174.700 -0.003 0.000 1.053 295 T CA 1.644 63.781 62.100 0.062 0.000 1.165 295 T CB -1.164 67.703 68.868 -0.003 0.000 0.863 295 T HN 0.230 nan 8.240 nan 0.000 0.427 296 Y N 2.199 122.461 120.300 -0.065 0.000 2.030 296 Y HA -0.268 4.247 4.550 -0.058 0.000 0.274 296 Y C 2.196 178.071 175.900 -0.043 0.000 1.153 296 Y CA 2.075 60.138 58.100 -0.063 0.000 1.115 296 Y CB -0.694 37.745 38.460 -0.036 0.000 0.969 296 Y HN 0.214 nan 8.280 nan 0.000 0.488 297 D N 0.213 120.730 120.400 0.196 0.000 2.149 297 D HA -0.271 4.336 4.640 -0.054 0.000 0.194 297 D C 2.244 178.539 176.300 -0.008 0.000 1.001 297 D CA 2.188 56.247 54.000 0.100 0.000 0.849 297 D CB -0.454 40.409 40.800 0.106 0.000 0.939 297 D HN 0.465 nan 8.370 nan 0.000 0.449 298 I N 0.499 121.065 120.570 -0.006 0.000 2.099 298 I HA -0.229 3.909 4.170 -0.054 0.000 0.239 298 I C 2.583 178.651 176.117 -0.081 0.000 1.066 298 I CA 1.635 62.923 61.300 -0.020 0.000 1.324 298 I CB -0.794 37.221 38.000 0.025 0.000 1.037 298 I HN 0.098 nan 8.210 nan 0.000 0.401 299 G N 0.164 108.876 108.800 -0.148 0.000 2.432 299 G HA2 -0.178 3.749 3.960 -0.054 0.000 0.219 299 G HA3 -0.178 3.749 3.960 -0.054 0.000 0.219 299 G C 1.817 176.589 174.900 -0.214 0.000 1.135 299 G CA 0.850 45.837 45.100 -0.189 0.000 0.767 299 G HN 0.517 nan 8.290 nan 0.000 0.550 300 A N 0.198 122.866 122.820 -0.253 0.000 1.872 300 A HA 0.129 4.417 4.320 -0.054 0.000 0.214 300 A C 2.513 180.019 177.584 -0.130 0.000 1.187 300 A CA 1.649 53.557 52.037 -0.215 0.000 0.614 300 A CB -0.589 18.297 19.000 -0.191 0.000 0.826 300 A HN 0.238 nan 8.150 nan 0.000 0.442 301 V N -0.035 119.825 119.914 -0.090 0.000 2.759 301 V HA -0.157 3.931 4.120 -0.054 0.000 0.256 301 V C 2.885 178.920 176.094 -0.098 0.000 1.080 301 V CA 1.523 63.779 62.300 -0.073 0.000 1.101 301 V CB -1.036 30.764 31.823 -0.038 0.000 0.698 301 V HN 0.607 nan 8.190 nan 0.000 0.477 302 A N -0.200 122.557 122.820 -0.104 0.000 1.873 302 A HA -0.216 4.072 4.320 -0.054 0.000 0.215 302 A C 2.138 179.634 177.584 -0.147 0.000 1.186 302 A CA 2.129 54.101 52.037 -0.109 0.000 0.616 302 A CB -0.508 18.436 19.000 -0.093 0.000 0.823 302 A HN 0.431 nan 8.150 nan 0.000 0.442 303 M N -0.440 119.060 119.600 -0.165 0.000 2.159 303 M HA -0.090 4.358 4.480 -0.054 0.000 0.263 303 M C 1.973 178.120 176.300 -0.256 0.000 1.063 303 M CA 1.941 57.121 55.300 -0.200 0.000 1.110 303 M CB -0.535 31.957 32.600 -0.180 0.000 1.374 303 M HN 0.367 nan 8.290 nan 0.000 0.411 304 R N 0.083 120.432 120.500 -0.251 0.000 2.066 304 R HA -0.066 4.242 4.340 -0.054 0.000 0.232 304 R C 1.974 178.123 176.300 -0.251 0.000 1.131 304 R CA 1.583 57.487 56.100 -0.326 0.000 0.955 304 R CB -1.359 28.799 30.300 -0.236 0.000 0.851 304 R HN 0.443 nan 8.270 nan 0.000 0.432 305 L N 0.349 121.463 121.223 -0.181 0.000 2.127 305 L HA -0.063 4.245 4.340 -0.054 0.000 0.211 305 L C 1.858 178.620 176.870 -0.181 0.000 1.089 305 L CA 1.660 56.405 54.840 -0.157 0.000 0.757 305 L CB -0.789 41.189 42.059 -0.135 0.000 0.899 305 L HN 0.381 nan 8.230 nan 0.000 0.434 306 L N -0.666 120.436 121.223 -0.202 0.000 2.109 306 L HA -0.110 4.197 4.340 -0.054 0.000 0.207 306 L C 2.576 179.316 176.870 -0.217 0.000 1.086 306 L CA 2.194 56.908 54.840 -0.210 0.000 0.760 306 L CB -1.020 40.903 42.059 -0.227 0.000 0.910 306 L HN 0.587 nan 8.230 nan 0.000 0.437 307 T N -3.227 111.172 114.554 -0.258 0.000 2.788 307 T HA -0.225 4.093 4.350 -0.054 0.000 0.268 307 T C 1.902 176.554 174.700 -0.081 0.000 1.044 307 T CA 1.520 63.505 62.100 -0.191 0.000 1.139 307 T CB -0.429 68.238 68.868 -0.335 0.000 0.867 307 T HN 0.343 nan 8.240 nan 0.000 0.454 308 K N 0.585 120.917 120.400 -0.112 0.000 1.985 308 K HA 0.005 4.293 4.320 -0.054 0.000 0.210 308 K C 2.188 178.761 176.600 -0.046 0.000 1.047 308 K CA 1.225 57.479 56.287 -0.055 0.000 0.932 308 K CB -0.481 31.978 32.500 -0.069 0.000 0.716 308 K HN 0.161 nan 8.250 nan 0.000 0.439 309 L N 1.056 122.226 121.223 -0.088 0.000 2.081 309 L HA -0.164 4.143 4.340 -0.054 0.000 0.212 309 L C 2.283 179.130 176.870 -0.038 0.000 1.080 309 L CA 1.704 56.497 54.840 -0.078 0.000 0.754 309 L CB -0.729 41.250 42.059 -0.132 0.000 0.893 309 L HN 0.285 nan 8.230 nan 0.000 0.433 310 M N -1.307 118.270 119.600 -0.038 0.000 2.229 310 M HA -0.161 4.287 4.480 -0.054 0.000 0.264 310 M C 1.089 177.422 176.300 0.054 0.000 1.063 310 M CA 1.116 56.420 55.300 0.007 0.000 1.114 310 M CB -0.407 32.197 32.600 0.007 0.000 1.387 310 M HN 0.237 nan 8.290 nan 0.000 0.420 311 N N 0.842 119.577 118.700 0.058 0.000 2.389 311 N HA 0.023 4.731 4.740 -0.054 0.000 0.237 311 N C -0.086 175.452 175.510 0.046 0.000 1.148 311 N CA 0.187 53.278 53.050 0.069 0.000 0.854 311 N CB -0.004 38.538 38.487 0.090 0.000 1.115 311 N HN -0.126 nan 8.380 nan 0.000 0.492 312 K N 0.177 120.597 120.400 0.034 0.000 2.850 312 K HA -0.275 4.013 4.320 -0.054 0.000 0.254 312 K C -0.762 175.857 176.600 0.032 0.000 0.991 312 K CA 1.190 57.495 56.287 0.030 0.000 0.751 312 K CB -1.476 31.043 32.500 0.032 0.000 1.215 312 K HN 0.782 nan 8.250 nan 0.000 0.473 313 E N 0.292 120.510 120.200 0.030 0.000 2.343 313 E HA 0.362 4.680 4.350 -0.054 0.000 0.269 313 E C -1.975 174.644 176.600 0.032 0.000 1.047 313 E CA -1.903 54.516 56.400 0.032 0.000 0.874 313 E CB 0.655 30.375 29.700 0.034 0.000 1.033 313 E HN -0.010 nan 8.360 nan 0.000 0.409 314 P HA 0.074 nan 4.420 nan 0.000 0.274 314 P C -0.592 176.737 177.300 0.049 0.000 1.237 314 P CA -0.436 62.695 63.100 0.051 0.000 0.793 314 P CB 1.137 32.863 31.700 0.044 0.000 0.977 315 V N -2.287 117.673 119.914 0.077 0.000 2.925 315 V HA 0.519 4.607 4.120 -0.054 0.000 0.311 315 V C -0.468 175.684 176.094 0.097 0.000 1.104 315 V CA -1.267 61.072 62.300 0.066 0.000 0.954 315 V CB 1.792 33.629 31.823 0.023 0.000 1.022 315 V HN 0.420 nan 8.190 nan 0.000 0.427 316 E N 3.175 123.413 120.200 0.064 0.000 2.180 316 E HA 0.378 4.696 4.350 -0.054 0.000 0.283 316 E C -0.450 176.194 176.600 0.074 0.000 1.061 316 E CA 0.446 56.880 56.400 0.057 0.000 0.861 316 E CB 0.163 29.884 29.700 0.034 0.000 1.056 316 E HN 0.785 nan 8.360 nan 0.000 0.407 317 E N 3.457 123.709 120.200 0.088 0.000 6.993 317 E HA -0.231 4.087 4.350 -0.054 0.000 0.276 317 E C -0.188 176.512 176.600 0.166 0.000 1.113 317 E CA 0.361 56.818 56.400 0.095 0.000 1.400 317 E CB -1.152 28.580 29.700 0.053 0.000 0.936 317 E HN 0.714 nan 8.360 nan 0.000 0.285 318 H N 0.936 120.003 119.070 -0.006 0.000 2.353 318 H HA 0.017 4.541 4.556 -0.053 0.000 0.300 318 H C 0.954 176.276 175.328 -0.010 0.000 1.090 318 H CA 1.264 57.306 56.048 -0.010 0.000 1.327 318 H CB 0.208 29.966 29.762 -0.007 0.000 1.383 318 H HN 0.363 nan 8.280 nan 0.000 0.508 319 I N 0.785 121.426 120.570 0.119 0.000 2.371 319 I HA 0.109 4.247 4.170 -0.054 0.000 0.290 319 I C -0.119 176.019 176.117 0.035 0.000 1.028 319 I CA 0.003 61.338 61.300 0.058 0.000 1.345 319 I CB 1.154 39.187 38.000 0.055 0.000 1.407 319 I HN -0.207 nan 8.210 nan 0.000 0.501 320 V N 5.874 125.797 119.914 0.015 0.000 2.815 320 V HA 0.547 4.635 4.120 -0.054 0.000 0.314 320 V C -0.227 175.868 176.094 0.002 0.000 1.064 320 V CA -0.739 61.565 62.300 0.007 0.000 0.952 320 V CB 2.113 33.933 31.823 -0.006 0.000 1.020 320 V HN 0.740 nan 8.190 nan 0.000 0.439 321 E N 3.140 123.341 120.200 0.002 0.000 2.263 321 E HA 0.505 4.823 4.350 -0.054 0.000 0.268 321 E C -1.752 174.852 176.600 0.007 0.000 0.884 321 E CA -0.541 55.855 56.400 -0.007 0.000 0.766 321 E CB 1.863 31.556 29.700 -0.011 0.000 1.196 321 E HN 0.574 nan 8.360 nan 0.000 0.416 322 L N 4.677 125.905 121.223 0.008 0.000 2.399 322 L HA 0.531 4.839 4.340 -0.054 0.000 0.265 322 L C -1.877 175.030 176.870 0.062 0.000 1.089 322 L CA -2.027 52.830 54.840 0.029 0.000 0.802 322 L CB 0.960 43.037 42.059 0.030 0.000 1.180 322 L HN 0.427 nan 8.230 nan 0.000 0.454 323 P HA 0.088 nan 4.420 nan 0.000 0.272 323 P C -1.466 175.905 177.300 0.119 0.000 1.223 323 P CA 0.148 63.294 63.100 0.076 0.000 0.784 323 P CB 0.574 32.282 31.700 0.013 0.000 0.923 324 H N 1.196 120.251 119.070 -0.024 0.000 2.759 324 H HA 0.567 5.090 4.556 -0.054 0.000 0.354 324 H C -0.410 174.894 175.328 -0.041 0.000 1.074 324 H CA -0.974 55.052 56.048 -0.038 0.000 1.226 324 H CB 1.772 31.503 29.762 -0.052 0.000 1.648 324 H HN 0.498 nan 8.280 nan 0.000 0.529 325 R N 2.383 122.835 120.500 -0.080 0.000 3.029 325 R HA 0.784 5.091 4.340 -0.054 0.000 0.239 325 R C -0.748 175.509 176.300 -0.071 0.000 1.351 325 R CA -1.154 54.877 56.100 -0.115 0.000 1.052 325 R CB 1.560 31.815 30.300 -0.075 0.000 1.354 325 R HN 0.436 nan 8.270 nan 0.000 0.499 326 I N 0.890 121.423 120.570 -0.062 0.000 2.476 326 I HA 0.219 4.357 4.170 -0.054 0.000 0.281 326 I C -0.934 175.163 176.117 -0.033 0.000 1.040 326 I CA -0.813 60.456 61.300 -0.051 0.000 1.094 326 I CB 1.943 39.919 38.000 -0.040 0.000 1.219 326 I HN 0.664 nan 8.210 nan 0.000 0.450 327 E N 7.021 127.205 120.200 -0.027 0.000 2.152 327 E HA 0.425 4.743 4.350 -0.054 0.000 0.285 327 E C -1.298 175.298 176.600 -0.006 0.000 1.043 327 E CA -0.219 56.173 56.400 -0.013 0.000 0.839 327 E CB 0.806 30.502 29.700 -0.008 0.000 1.069 327 E HN 0.439 nan 8.360 nan 0.000 0.399 328 L N 5.481 126.703 121.223 -0.001 0.000 2.312 328 L HA 0.485 4.793 4.340 -0.054 0.000 0.281 328 L C 1.076 177.952 176.870 0.011 0.000 1.070 328 L CA -0.613 54.231 54.840 0.007 0.000 0.805 328 L CB 0.900 42.964 42.059 0.009 0.000 1.174 328 L HN 0.520 nan 8.230 nan 0.000 0.434 329 R N 1.796 122.306 120.500 0.017 0.000 3.006 329 R HA 0.436 4.744 4.340 -0.054 0.000 0.150 329 R C 0.650 176.963 176.300 0.023 0.000 1.285 329 R CA -0.630 55.481 56.100 0.019 0.000 0.813 329 R CB -0.014 30.300 30.300 0.023 0.000 1.582 329 R HN 0.319 nan 8.270 nan 0.000 0.441 330 K N 0.632 121.048 120.400 0.027 0.000 2.334 330 K HA 0.112 4.400 4.320 -0.054 0.000 0.195 330 K C 1.621 178.242 176.600 0.034 0.000 1.045 330 K CA 0.377 56.681 56.287 0.029 0.000 1.004 330 K CB -0.086 32.431 32.500 0.028 0.000 0.837 330 K HN 0.273 nan 8.250 nan 0.000 0.510 331 S N 1.022 116.745 115.700 0.037 0.000 2.595 331 S HA -0.029 4.409 4.470 -0.054 0.000 0.235 331 S C 0.031 174.655 174.600 0.041 0.000 0.974 331 S CA 0.520 58.744 58.200 0.040 0.000 0.942 331 S CB -0.086 63.138 63.200 0.040 0.000 0.766 331 S HN 0.163 nan 8.310 nan 0.000 0.536 332 T N 2.620 117.199 114.554 0.041 0.000 2.881 332 T HA 0.330 4.647 4.350 -0.054 0.000 0.291 332 T C -0.456 174.273 174.700 0.047 0.000 0.990 332 T CA -0.791 61.340 62.100 0.051 0.000 0.976 332 T CB 1.671 70.567 68.868 0.047 0.000 0.970 332 T HN 0.266 nan 8.240 nan 0.000 0.438 333 K N 0.000 120.433 120.400 0.056 0.000 2.780 333 K HA 0.000 4.288 4.320 -0.054 0.000 0.191 333 K CA 0.000 56.310 56.287 0.039 0.000 0.838 333 K CB 0.000 32.523 32.500 0.038 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543