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 3exg_1_O DATA FIRST_RESID 0 DATA SEQUENCE MFANDATFEI KKCDLHRLEE GPPVTTVLTR EDGLKYYRMM QTVRRMELKA DATA SEQUENCE DQLYKQKIIR GFCHLCDGQE ACCVGLEAGI NPTDHLITAY RAHGFTFTRG DATA SEQUENCE LSVREILAEL TGRKGGCAKG KGGSMHMYAK NFYGGNGIVG AQVPLGAGIA DATA SEQUENCE LACKYNGKDE VCLTLYGDGA ANQGQIFEAY NMAALWKLPC IFICENNRXX DATA SEQUENCE XXXXXXXAAA STDYYKRGDF IPGLRVDGMD ILCVREATRF AAAYCRSGKG DATA SEQUENCE PILMELQTYX XXXXXXXXXX XXXXXXXXXX EVRSKSDPIM LLKDRMVNSN DATA SEQUENCE LASVEELKEI DVEVRKEIED AAQFATADPE PPLEELGYHI YSSDPPFEVR DATA SEQUENCE GANQWIKFKS VS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.149 176.300 -0.252 0.000 1.140 0 M CA 0.000 55.185 55.300 -0.192 0.000 0.988 0 M CB 0.000 32.562 32.600 -0.064 0.000 1.302 1 F N 0.785 120.729 119.950 -0.011 0.000 2.601 1 F HA 0.840 5.366 4.527 -0.002 0.000 0.309 1 F C 0.778 176.572 175.800 -0.010 0.000 1.089 1 F CA -1.041 56.953 58.000 -0.011 0.000 0.940 1 F CB 1.503 40.495 39.000 -0.013 0.000 1.273 1 F HN 1.548 nan 8.300 nan 0.000 0.450 2 A N 2.262 125.215 122.820 0.221 0.000 2.567 2 A HA 0.096 4.415 4.320 -0.002 0.000 0.236 2 A C 0.665 178.293 177.584 0.072 0.000 1.088 2 A CA 0.268 52.357 52.037 0.086 0.000 0.776 2 A CB 0.048 19.063 19.000 0.024 0.000 1.033 2 A HN 0.766 nan 8.150 nan 0.000 0.513 3 N N 0.753 119.476 118.700 0.038 0.000 2.204 3 N HA 0.134 4.873 4.740 -0.002 0.000 0.219 3 N C -0.686 174.829 175.510 0.007 0.000 1.151 3 N CA 0.571 53.637 53.050 0.027 0.000 0.867 3 N CB 0.549 39.051 38.487 0.024 0.000 1.043 3 N HN 0.852 nan 8.380 nan 0.000 0.516 4 D N -0.661 119.740 120.400 0.002 0.000 3.072 4 D HA 0.244 4.883 4.640 -0.002 0.000 0.282 4 D C -1.750 174.539 176.300 -0.018 0.000 1.110 4 D CA -0.638 53.366 54.000 0.007 0.000 0.723 4 D CB 0.775 41.580 40.800 0.008 0.000 1.350 4 D HN -0.042 nan 8.370 nan 0.000 0.451 5 A N -0.115 122.693 122.820 -0.020 0.000 2.566 5 A HA 0.750 5.069 4.320 -0.002 0.000 0.292 5 A C -0.987 176.375 177.584 -0.369 0.000 1.112 5 A CA -0.598 51.298 52.037 -0.236 0.000 0.707 5 A CB 2.080 20.853 19.000 -0.378 0.000 1.302 5 A HN 0.449 nan 8.150 nan 0.000 0.409 6 T N 1.374 115.604 114.554 -0.541 0.000 2.771 6 T HA 0.654 5.003 4.350 -0.002 0.000 0.281 6 T C -1.140 173.169 174.700 -0.651 0.000 0.982 6 T CA 0.357 62.226 62.100 -0.385 0.000 0.978 6 T CB -0.192 68.559 68.868 -0.196 0.000 0.930 6 T HN 0.325 nan 8.240 nan 0.000 0.447 7 F N 0.950 120.903 119.950 0.005 0.000 2.579 7 F HA 0.459 4.986 4.527 -0.001 0.000 0.324 7 F C 0.749 176.549 175.800 0.001 0.000 1.058 7 F CA -1.233 56.769 58.000 0.003 0.000 0.944 7 F CB 1.434 40.438 39.000 0.006 0.000 1.245 7 F HN 0.373 nan 8.300 nan 0.000 0.477 8 E N 3.012 123.332 120.200 0.201 0.000 2.146 8 E HA 0.421 4.771 4.350 -0.002 0.000 0.282 8 E C -0.729 175.928 176.600 0.095 0.000 0.989 8 E CA -0.447 56.018 56.400 0.109 0.000 0.799 8 E CB 1.315 31.054 29.700 0.065 0.000 1.088 8 E HN 0.463 nan 8.360 nan 0.000 0.397 9 I N -0.161 120.444 120.570 0.059 0.000 2.607 9 I HA 0.420 4.589 4.170 -0.002 0.000 0.305 9 I C 0.196 176.314 176.117 0.001 0.000 0.995 9 I CA -1.143 60.172 61.300 0.025 0.000 1.148 9 I CB 1.428 39.437 38.000 0.014 0.000 1.323 9 I HN 0.251 nan 8.210 nan 0.000 0.461 10 K N 4.012 124.404 120.400 -0.014 0.000 2.527 10 K HA -0.008 4.311 4.320 -0.002 0.000 0.278 10 K C -0.218 176.357 176.600 -0.042 0.000 0.981 10 K CA -0.042 56.229 56.287 -0.027 0.000 1.009 10 K CB 0.664 33.143 32.500 -0.034 0.000 0.895 10 K HN 0.847 nan 8.250 nan 0.000 0.493 11 K N 2.700 123.073 120.400 -0.045 0.000 2.218 11 K HA 0.159 4.478 4.320 -0.002 0.000 0.276 11 K C -0.829 175.721 176.600 -0.084 0.000 1.022 11 K CA -0.754 55.495 56.287 -0.063 0.000 0.946 11 K CB 0.917 33.387 32.500 -0.051 0.000 1.000 11 K HN 0.371 nan 8.250 nan 0.000 0.468 12 C N 3.412 122.644 119.300 -0.113 0.000 2.536 12 C HA 0.201 4.660 4.460 -0.002 0.000 0.396 12 C C -0.025 174.891 174.990 -0.124 0.000 1.279 12 C CA -0.636 58.300 59.018 -0.138 0.000 2.148 12 C CB -0.262 27.378 27.740 -0.167 0.000 2.584 12 C HN 0.828 nan 8.230 nan 0.000 0.579 13 D N 2.278 122.581 120.400 -0.161 0.000 2.372 13 D HA 0.366 5.005 4.640 -0.002 0.000 0.243 13 D C -0.190 176.100 176.300 -0.018 0.000 1.121 13 D CA 0.298 54.235 54.000 -0.106 0.000 0.898 13 D CB 0.864 41.550 40.800 -0.189 0.000 1.202 13 D HN 0.387 nan 8.370 nan 0.000 0.428 14 L N 0.824 122.122 121.223 0.125 0.000 2.286 14 L HA 0.502 4.841 4.340 -0.002 0.000 0.265 14 L C -0.383 176.697 176.870 0.350 0.000 1.012 14 L CA -0.923 54.032 54.840 0.193 0.000 0.818 14 L CB 1.720 43.830 42.059 0.086 0.000 1.337 14 L HN 0.450 nan 8.230 nan 0.000 0.438 15 H N 1.149 120.307 119.070 0.148 0.000 3.149 15 H HA 0.343 4.898 4.556 -0.001 0.000 0.334 15 H C -0.633 174.702 175.328 0.012 0.000 1.000 15 H CA -0.666 55.400 56.048 0.029 0.000 1.415 15 H CB 0.775 30.458 29.762 -0.132 0.000 1.819 15 H HN 0.498 nan 8.280 nan 0.000 0.486 16 R N 3.129 123.374 120.500 -0.424 0.000 3.516 16 R HA -0.158 4.181 4.340 -0.002 0.000 0.271 16 R C -1.075 175.187 176.300 -0.063 0.000 1.098 16 R CA 0.858 56.789 56.100 -0.282 0.000 0.732 16 R CB -1.820 28.251 30.300 -0.383 0.000 1.152 16 R HN 0.537 nan 8.270 nan 0.000 0.455 17 L N -0.283 120.944 121.223 0.007 0.000 2.408 17 L HA 0.231 4.570 4.340 -0.002 0.000 0.268 17 L C 1.703 178.620 176.870 0.078 0.000 0.986 17 L CA -0.722 54.167 54.840 0.082 0.000 0.820 17 L CB 2.073 44.208 42.059 0.128 0.000 1.303 17 L HN 0.010 nan 8.230 nan 0.000 0.411 18 E N 1.964 122.225 120.200 0.101 0.000 2.000 18 E HA -0.165 4.184 4.350 -0.002 0.000 0.199 18 E C -0.179 176.463 176.600 0.070 0.000 1.011 18 E CA 1.445 57.894 56.400 0.082 0.000 0.836 18 E CB 0.168 29.926 29.700 0.097 0.000 0.778 18 E HN 0.628 nan 8.360 nan 0.000 0.462 19 E N -0.071 120.186 120.200 0.096 0.000 2.272 19 E HA 0.519 4.868 4.350 -0.002 0.000 0.269 19 E C -0.163 176.450 176.600 0.022 0.000 0.877 19 E CA -0.688 55.744 56.400 0.052 0.000 0.755 19 E CB 2.002 31.736 29.700 0.057 0.000 1.192 19 E HN 0.113 nan 8.360 nan 0.000 0.422 20 G N 2.184 110.886 108.800 -0.163 0.000 2.666 20 G HA2 0.415 4.374 3.960 -0.002 0.000 0.207 20 G HA3 0.415 4.374 3.960 -0.002 0.000 0.207 20 G C -2.164 172.187 174.900 -0.916 0.000 1.481 20 G CA -0.933 43.818 45.100 -0.582 0.000 1.071 20 G HN 0.549 nan 8.290 nan 0.000 0.572 21 P HA 0.313 nan 4.420 nan 0.000 0.276 21 P C -2.590 174.593 177.300 -0.196 0.000 1.252 21 P CA -1.182 61.606 63.100 -0.520 0.000 0.802 21 P CB 0.189 31.676 31.700 -0.354 0.000 1.035 22 P HA -0.078 nan 4.420 nan 0.000 0.264 22 P C 0.994 178.276 177.300 -0.030 0.000 1.179 22 P CA 0.291 63.379 63.100 -0.020 0.000 0.763 22 P CB 0.071 31.786 31.700 0.025 0.000 0.806 23 V N -0.663 119.240 119.914 -0.019 0.000 3.649 23 V HA 0.138 4.257 4.120 -0.002 0.000 0.275 23 V C 0.708 176.810 176.094 0.013 0.000 1.281 23 V CA 0.763 63.056 62.300 -0.012 0.000 1.143 23 V CB -0.443 31.373 31.823 -0.013 0.000 0.892 23 V HN 0.585 nan 8.190 nan 0.000 0.441 24 T N -0.080 114.488 114.554 0.023 0.000 2.916 24 T HA 0.597 4.946 4.350 -0.002 0.000 0.298 24 T C -0.717 174.017 174.700 0.057 0.000 1.031 24 T CA 0.236 62.361 62.100 0.042 0.000 0.993 24 T CB 2.013 70.895 68.868 0.023 0.000 1.045 24 T HN 0.513 nan 8.240 nan 0.000 0.454 25 T N 2.460 117.069 114.554 0.092 0.000 2.868 25 T HA 0.654 5.003 4.350 -0.002 0.000 0.306 25 T C -1.369 173.412 174.700 0.135 0.000 1.224 25 T CA -0.425 61.737 62.100 0.104 0.000 1.012 25 T CB 1.645 70.577 68.868 0.107 0.000 1.221 25 T HN 0.488 nan 8.240 nan 0.000 0.499 26 V N 4.418 124.399 119.914 0.112 0.000 2.481 26 V HA 0.586 4.705 4.120 -0.002 0.000 0.286 26 V C -0.313 175.879 176.094 0.163 0.000 1.042 26 V CA -0.759 61.606 62.300 0.108 0.000 0.928 26 V CB 1.452 33.307 31.823 0.053 0.000 0.986 26 V HN 0.746 nan 8.190 nan 0.000 0.462 27 L N 6.445 127.801 121.223 0.222 0.000 2.345 27 L HA 0.487 4.826 4.340 -0.002 0.000 0.274 27 L C 0.258 177.200 176.870 0.120 0.000 0.999 27 L CA -0.387 54.581 54.840 0.213 0.000 0.849 27 L CB 1.841 44.086 42.059 0.310 0.000 1.220 27 L HN 0.847 nan 8.230 nan 0.000 0.422 28 T N 1.361 115.937 114.554 0.036 0.000 2.870 28 T HA 0.106 4.455 4.350 -0.002 0.000 0.300 28 T C 1.411 176.081 174.700 -0.050 0.000 0.989 28 T CA -0.382 61.713 62.100 -0.007 0.000 1.139 28 T CB 1.041 69.895 68.868 -0.025 0.000 0.920 28 T HN 0.776 nan 8.240 nan 0.000 0.537 29 R N 2.113 122.587 120.500 -0.043 0.000 2.159 29 R HA -0.241 4.098 4.340 -0.002 0.000 0.252 29 R C 1.816 178.053 176.300 -0.106 0.000 1.144 29 R CA 2.385 58.434 56.100 -0.087 0.000 0.961 29 R CB -0.729 29.522 30.300 -0.082 0.000 0.877 29 R HN 0.929 nan 8.270 nan 0.000 0.444 30 E N -0.090 120.060 120.200 -0.083 0.000 2.153 30 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 30 E C 1.349 177.847 176.600 -0.169 0.000 0.988 30 E CA 1.286 57.632 56.400 -0.090 0.000 0.811 30 E CB -0.014 29.655 29.700 -0.052 0.000 0.746 30 E HN 0.393 nan 8.360 nan 0.000 0.466 31 D N -0.743 119.505 120.400 -0.252 0.000 2.146 31 D HA -0.047 4.592 4.640 -0.002 0.000 0.209 31 D C 1.819 177.614 176.300 -0.842 0.000 0.973 31 D CA 1.235 54.909 54.000 -0.543 0.000 0.860 31 D CB -0.626 39.853 40.800 -0.534 0.000 1.015 31 D HN 0.268 nan 8.370 nan 0.000 0.465 32 G N 0.766 109.230 108.800 -0.561 0.000 2.537 32 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.220 32 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.220 32 G C 1.547 176.362 174.900 -0.141 0.000 1.111 32 G CA 0.399 45.323 45.100 -0.294 0.000 0.748 32 G HN 0.177 nan 8.290 nan 0.000 0.564 33 L N -0.394 120.730 121.223 -0.165 0.000 2.209 33 L HA 0.298 4.637 4.340 -0.002 0.000 0.207 33 L C 2.596 179.466 176.870 0.000 0.000 1.094 33 L CA 1.385 56.190 54.840 -0.059 0.000 0.790 33 L CB -0.118 41.904 42.059 -0.062 0.000 0.932 33 L HN 0.166 nan 8.230 nan 0.000 0.447 34 K N -1.851 118.498 120.400 -0.084 0.000 2.155 34 K HA -0.155 4.164 4.320 -0.002 0.000 0.203 34 K C 1.996 178.689 176.600 0.155 0.000 1.052 34 K CA 1.052 57.343 56.287 0.007 0.000 0.948 34 K CB -0.043 32.433 32.500 -0.039 0.000 0.728 34 K HN 0.182 nan 8.250 nan 0.000 0.448 35 Y N -0.424 119.903 120.300 0.045 0.000 2.163 35 Y HA -0.209 4.340 4.550 -0.002 0.000 0.288 35 Y C 2.220 178.145 175.900 0.042 0.000 1.136 35 Y CA 0.644 58.760 58.100 0.027 0.000 1.147 35 Y CB -1.273 37.192 38.460 0.009 0.000 0.987 35 Y HN 0.145 nan 8.280 nan 0.000 0.509 36 Y N 1.408 121.780 120.300 0.120 0.000 2.070 36 Y HA -0.312 4.237 4.550 -0.002 0.000 0.280 36 Y C 2.915 178.839 175.900 0.041 0.000 1.148 36 Y CA 2.482 60.611 58.100 0.048 0.000 1.125 36 Y CB -0.435 38.029 38.460 0.006 0.000 0.975 36 Y HN 0.057 nan 8.280 nan 0.000 0.492 37 R N 0.023 120.619 120.500 0.160 0.000 2.119 37 R HA -0.267 4.072 4.340 -0.002 0.000 0.246 37 R C 2.177 178.474 176.300 -0.005 0.000 1.146 37 R CA 2.479 58.620 56.100 0.069 0.000 0.962 37 R CB -0.490 29.883 30.300 0.122 0.000 0.863 37 R HN 0.472 nan 8.270 nan 0.000 0.442 38 M N -0.084 119.558 119.600 0.069 0.000 2.099 38 M HA -0.130 4.349 4.480 -0.002 0.000 0.262 38 M C 2.430 178.714 176.300 -0.026 0.000 1.067 38 M CA 1.866 57.242 55.300 0.126 0.000 1.124 38 M CB -0.090 32.625 32.600 0.192 0.000 1.353 38 M HN 0.269 nan 8.290 nan 0.000 0.410 39 M N -0.727 118.814 119.600 -0.098 0.000 2.159 39 M HA -0.236 4.243 4.480 -0.002 0.000 0.263 39 M C 2.167 178.327 176.300 -0.233 0.000 1.063 39 M CA 1.460 56.661 55.300 -0.164 0.000 1.110 39 M CB -0.712 31.786 32.600 -0.171 0.000 1.374 39 M HN 0.275 nan 8.290 nan 0.000 0.411 40 Q N 0.087 119.681 119.800 -0.343 0.000 2.050 40 Q HA -0.125 4.214 4.340 -0.002 0.000 0.202 40 Q C 2.099 177.954 176.000 -0.242 0.000 0.980 40 Q CA 1.968 57.564 55.803 -0.345 0.000 0.840 40 Q CB -0.554 27.887 28.738 -0.494 0.000 0.898 40 Q HN 0.507 nan 8.270 nan 0.000 0.424 41 T N 0.931 115.339 114.554 -0.244 0.000 2.607 41 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 41 T C 2.017 176.501 174.700 -0.360 0.000 1.049 41 T CA 1.840 63.741 62.100 -0.331 0.000 1.162 41 T CB -0.484 68.083 68.868 -0.502 0.000 0.863 41 T HN 0.063 nan 8.240 nan 0.000 0.424 42 V N 1.567 121.282 119.914 -0.332 0.000 2.287 42 V HA -0.202 3.917 4.120 -0.002 0.000 0.248 42 V C 2.631 178.628 176.094 -0.163 0.000 1.053 42 V CA 2.067 64.220 62.300 -0.245 0.000 1.027 42 V CB -0.613 31.117 31.823 -0.154 0.000 0.646 42 V HN 0.307 nan 8.190 nan 0.000 0.447 43 R N 0.741 121.149 120.500 -0.152 0.000 2.094 43 R HA -0.173 4.166 4.340 -0.002 0.000 0.239 43 R C 2.295 178.537 176.300 -0.097 0.000 1.137 43 R CA 1.783 57.816 56.100 -0.113 0.000 0.943 43 R CB -0.498 29.730 30.300 -0.120 0.000 0.850 43 R HN 0.330 nan 8.270 nan 0.000 0.433 44 R N 0.273 120.703 120.500 -0.117 0.000 2.148 44 R HA -0.085 4.254 4.340 -0.002 0.000 0.227 44 R C 2.207 178.455 176.300 -0.087 0.000 1.103 44 R CA 1.626 57.670 56.100 -0.093 0.000 0.983 44 R CB -0.877 29.364 30.300 -0.098 0.000 0.874 44 R HN 0.476 nan 8.270 nan 0.000 0.451 45 M N 0.792 120.321 119.600 -0.118 0.000 2.156 45 M HA -0.083 4.397 4.480 -0.002 0.000 0.264 45 M C 1.243 177.511 176.300 -0.053 0.000 1.067 45 M CA 1.641 56.880 55.300 -0.102 0.000 1.131 45 M CB 0.084 32.588 32.600 -0.159 0.000 1.368 45 M HN -0.115 nan 8.290 nan 0.000 0.416 46 E N 0.863 121.042 120.200 -0.034 0.000 2.106 46 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 46 E C 2.147 178.749 176.600 0.004 0.000 0.984 46 E CA 1.066 57.476 56.400 0.017 0.000 0.806 46 E CB -0.426 29.285 29.700 0.020 0.000 0.750 46 E HN 0.578 nan 8.360 nan 0.000 0.458 47 L N 0.713 121.926 121.223 -0.016 0.000 2.056 47 L HA -0.188 4.151 4.340 -0.002 0.000 0.207 47 L C 2.534 179.403 176.870 -0.002 0.000 1.078 47 L CA 1.112 55.947 54.840 -0.009 0.000 0.749 47 L CB -0.398 41.651 42.059 -0.018 0.000 0.901 47 L HN 0.069 nan 8.230 nan 0.000 0.433 48 K N 0.834 121.227 120.400 -0.012 0.000 2.009 48 K HA -0.171 4.148 4.320 -0.002 0.000 0.210 48 K C 2.018 178.623 176.600 0.009 0.000 1.049 48 K CA 1.883 58.167 56.287 -0.005 0.000 0.929 48 K CB -0.531 31.959 32.500 -0.018 0.000 0.714 48 K HN 0.213 nan 8.250 nan 0.000 0.440 49 A N 0.747 123.568 122.820 0.002 0.000 1.883 49 A HA -0.238 4.082 4.320 -0.002 0.000 0.217 49 A C 2.093 179.704 177.584 0.045 0.000 1.186 49 A CA 2.346 54.390 52.037 0.012 0.000 0.624 49 A CB -1.195 17.797 19.000 -0.013 0.000 0.822 49 A HN 0.639 nan 8.150 nan 0.000 0.444 50 D N -0.918 119.499 120.400 0.028 0.000 2.116 50 D HA -0.265 4.374 4.640 -0.002 0.000 0.193 50 D C 2.113 178.474 176.300 0.100 0.000 0.998 50 D CA 1.889 55.911 54.000 0.037 0.000 0.836 50 D CB -0.280 40.533 40.800 0.021 0.000 0.951 50 D HN 0.634 nan 8.370 nan 0.000 0.449 51 Q N -0.404 119.437 119.800 0.068 0.000 2.084 51 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 51 Q C 2.297 178.343 176.000 0.078 0.000 0.978 51 Q CA 1.069 56.910 55.803 0.063 0.000 0.844 51 Q CB -0.166 28.593 28.738 0.035 0.000 0.898 51 Q HN 0.404 nan 8.270 nan 0.000 0.426 52 L N -0.289 120.984 121.223 0.083 0.000 2.275 52 L HA -0.131 4.208 4.340 -0.002 0.000 0.215 52 L C 2.045 178.983 176.870 0.112 0.000 1.119 52 L CA 0.834 55.719 54.840 0.074 0.000 0.790 52 L CB -0.251 41.844 42.059 0.061 0.000 0.919 52 L HN 0.388 nan 8.230 nan 0.000 0.443 53 Y N 0.299 120.597 120.300 -0.003 0.000 2.396 53 Y HA -0.010 4.540 4.550 -0.001 0.000 0.292 53 Y C 2.430 178.326 175.900 -0.008 0.000 1.128 53 Y CA 0.713 58.810 58.100 -0.005 0.000 1.194 53 Y CB 0.133 38.596 38.460 0.006 0.000 1.124 53 Y HN -0.139 nan 8.280 nan 0.000 0.543 54 K N 0.322 120.842 120.400 0.200 0.000 2.228 54 K HA -0.237 4.082 4.320 -0.002 0.000 0.205 54 K C 1.471 178.064 176.600 -0.012 0.000 1.045 54 K CA 1.869 58.201 56.287 0.074 0.000 0.931 54 K CB -0.135 32.418 32.500 0.089 0.000 0.727 54 K HN 0.579 nan 8.250 nan 0.000 0.458 55 Q N -0.336 119.461 119.800 -0.006 0.000 2.319 55 Q HA 0.065 4.404 4.340 -0.002 0.000 0.202 55 Q C -0.149 175.815 176.000 -0.060 0.000 0.896 55 Q CA -0.027 55.760 55.803 -0.026 0.000 0.942 55 Q CB 0.715 29.450 28.738 -0.004 0.000 1.083 55 Q HN 0.116 nan 8.270 nan 0.000 0.510 56 K N -0.620 119.715 120.400 -0.108 0.000 3.509 56 K HA -0.168 4.152 4.320 -0.002 0.000 0.302 56 K C 0.789 177.338 176.600 -0.086 0.000 1.355 56 K CA 0.688 56.889 56.287 -0.144 0.000 0.953 56 K CB -1.590 30.838 32.500 -0.120 0.000 1.321 56 K HN 0.229 nan 8.250 nan 0.000 0.461 57 I N 0.637 121.183 120.570 -0.040 0.000 2.614 57 I HA -0.042 4.127 4.170 -0.002 0.000 0.258 57 I C 1.380 177.495 176.117 -0.004 0.000 1.189 57 I CA 1.048 62.336 61.300 -0.020 0.000 1.462 57 I CB -0.577 37.421 38.000 -0.005 0.000 1.092 57 I HN 0.134 nan 8.210 nan 0.000 0.442 58 I N 2.185 122.769 120.570 0.024 0.000 2.354 58 I HA 0.286 4.455 4.170 -0.002 0.000 0.292 58 I C 0.431 176.559 176.117 0.017 0.000 0.989 58 I CA -0.452 60.901 61.300 0.089 0.000 1.188 58 I CB 1.242 39.389 38.000 0.246 0.000 1.342 58 I HN -0.015 nan 8.210 nan 0.000 0.457 59 R N 3.490 123.996 120.500 0.010 0.000 2.674 59 R HA 0.676 5.015 4.340 -0.002 0.000 0.266 59 R C 0.660 176.937 176.300 -0.039 0.000 1.016 59 R CA -0.133 55.925 56.100 -0.070 0.000 1.062 59 R CB 1.419 31.680 30.300 -0.066 0.000 1.142 59 R HN 0.882 nan 8.270 nan 0.000 0.517 60 G N 1.270 109.979 108.800 -0.151 0.000 2.561 60 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.289 60 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.289 60 G C -0.442 174.325 174.900 -0.221 0.000 1.169 60 G CA 0.096 45.002 45.100 -0.323 0.000 0.980 60 G HN 0.417 nan 8.290 nan 0.000 0.550 61 F N -0.268 119.756 119.950 0.123 0.000 2.380 61 F HA 0.666 5.192 4.527 -0.001 0.000 0.321 61 F C 1.024 176.823 175.800 -0.001 0.000 1.103 61 F CA -0.454 57.550 58.000 0.007 0.000 1.067 61 F CB 1.718 40.688 39.000 -0.049 0.000 1.265 61 F HN 0.701 nan 8.300 nan 0.000 0.517 62 C N 1.872 121.091 119.300 -0.135 0.000 2.993 62 C HA 0.285 4.744 4.460 -0.002 0.000 0.298 62 C C -1.165 173.620 174.990 -0.341 0.000 0.906 62 C CA -0.567 58.317 59.018 -0.223 0.000 1.090 62 C CB -1.956 25.390 27.740 -0.656 0.000 1.656 62 C HN 0.792 nan 8.230 nan 0.000 0.648 63 H N 2.931 121.953 119.070 -0.079 0.000 3.015 63 H HA 0.418 4.973 4.556 -0.001 0.000 0.268 63 H C 0.339 175.549 175.328 -0.198 0.000 1.113 63 H CA 0.609 56.589 56.048 -0.113 0.000 1.479 63 H CB 0.398 30.162 29.762 0.004 0.000 1.493 63 H HN 0.540 nan 8.280 nan 0.000 0.486 64 L N 2.811 124.012 121.223 -0.036 0.000 2.399 64 L HA 0.187 4.526 4.340 -0.002 0.000 0.266 64 L C 0.668 177.524 176.870 -0.023 0.000 1.114 64 L CA -0.676 54.148 54.840 -0.027 0.000 0.804 64 L CB 0.927 42.982 42.059 -0.008 0.000 1.146 64 L HN 0.813 nan 8.230 nan 0.000 0.451 65 C N -2.159 117.126 119.300 -0.025 0.000 2.742 65 C HA 0.239 4.698 4.460 -0.002 0.000 0.283 65 C C 0.361 175.337 174.990 -0.023 0.000 1.451 65 C CA -1.039 57.963 59.018 -0.027 0.000 1.785 65 C CB -1.573 26.145 27.740 -0.038 0.000 2.664 65 C HN 0.781 nan 8.230 nan 0.000 0.544 66 D N 0.959 121.353 120.400 -0.009 0.000 2.443 66 D HA 0.372 5.011 4.640 -0.002 0.000 0.239 66 D C 1.292 177.601 176.300 0.016 0.000 1.136 66 D CA 1.106 55.101 54.000 -0.008 0.000 0.879 66 D CB 0.754 41.551 40.800 -0.005 0.000 1.195 66 D HN 0.925 nan 8.370 nan 0.000 0.443 67 G N 2.482 111.285 108.800 0.005 0.000 2.268 67 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.240 67 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.240 67 G C 0.689 175.596 174.900 0.013 0.000 1.010 67 G CA 0.251 45.371 45.100 0.033 0.000 0.618 67 G HN 0.563 nan 8.290 nan 0.000 0.516 68 Q N -0.079 119.710 119.800 -0.018 0.000 2.188 68 Q HA 0.330 4.669 4.340 -0.002 0.000 0.212 68 Q C 1.498 177.441 176.000 -0.095 0.000 0.846 68 Q CA 0.145 55.922 55.803 -0.043 0.000 0.989 68 Q CB 0.413 29.126 28.738 -0.041 0.000 1.114 68 Q HN 0.550 nan 8.270 nan 0.000 0.488 69 E N 1.453 121.593 120.200 -0.100 0.000 2.204 69 E HA -0.162 4.187 4.350 -0.002 0.000 0.195 69 E C 1.839 178.343 176.600 -0.159 0.000 0.990 69 E CA 1.215 57.531 56.400 -0.141 0.000 0.821 69 E CB -0.068 29.556 29.700 -0.126 0.000 0.750 69 E HN 0.415 nan 8.360 nan 0.000 0.477 70 A N -0.237 122.508 122.820 -0.125 0.000 2.070 70 A HA -0.178 4.141 4.320 -0.002 0.000 0.220 70 A C 2.150 179.648 177.584 -0.144 0.000 1.159 70 A CA 1.081 53.042 52.037 -0.128 0.000 0.656 70 A CB -0.599 18.346 19.000 -0.092 0.000 0.800 70 A HN 0.386 nan 8.150 nan 0.000 0.453 71 C N -1.326 117.886 119.300 -0.145 0.000 2.505 71 C HA -0.070 4.389 4.460 -0.002 0.000 0.279 71 C C 2.989 177.845 174.990 -0.222 0.000 1.316 71 C CA 0.615 59.562 59.018 -0.119 0.000 1.720 71 C CB -1.173 26.539 27.740 -0.048 0.000 2.050 71 C HN 0.877 nan 8.230 nan 0.000 0.493 72 C N -0.642 118.355 119.300 -0.504 0.000 2.492 72 C HA 0.109 4.568 4.460 -0.002 0.000 0.279 72 C C 2.485 177.211 174.990 -0.439 0.000 1.335 72 C CA 0.468 58.940 59.018 -0.910 0.000 1.734 72 C CB -1.569 25.223 27.740 -1.579 0.000 2.027 72 C HN 0.369 nan 8.230 nan 0.000 0.496 73 V N 2.427 122.150 119.914 -0.319 0.000 2.323 73 V HA 0.048 4.167 4.120 -0.002 0.000 0.244 73 V C 3.038 178.956 176.094 -0.294 0.000 1.041 73 V CA 2.404 64.557 62.300 -0.245 0.000 1.025 73 V CB -1.651 30.056 31.823 -0.194 0.000 0.656 73 V HN 0.653 nan 8.190 nan 0.000 0.451 74 G N -0.283 108.352 108.800 -0.275 0.000 2.418 74 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 74 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 74 G C 1.572 176.363 174.900 -0.182 0.000 1.158 74 G CA 0.958 45.895 45.100 -0.273 0.000 0.771 74 G HN 0.396 nan 8.290 nan 0.000 0.545 75 L N 0.303 121.459 121.223 -0.112 0.000 2.109 75 L HA 0.103 4.442 4.340 -0.002 0.000 0.207 75 L C 2.650 179.512 176.870 -0.013 0.000 1.086 75 L CA 1.747 56.577 54.840 -0.016 0.000 0.760 75 L CB -0.347 41.769 42.059 0.095 0.000 0.910 75 L HN 0.247 nan 8.230 nan 0.000 0.437 76 E N -0.339 119.826 120.200 -0.059 0.000 2.160 76 E HA -0.183 4.166 4.350 -0.002 0.000 0.195 76 E C 2.075 178.647 176.600 -0.046 0.000 0.991 76 E CA 1.279 57.652 56.400 -0.046 0.000 0.810 76 E CB -0.183 29.466 29.700 -0.084 0.000 0.742 76 E HN 0.454 nan 8.360 nan 0.000 0.466 77 A N -0.484 122.269 122.820 -0.112 0.000 2.168 77 A HA 0.089 4.408 4.320 -0.002 0.000 0.215 77 A C 2.115 179.697 177.584 -0.005 0.000 1.152 77 A CA 1.205 53.197 52.037 -0.076 0.000 0.716 77 A CB -0.500 18.294 19.000 -0.343 0.000 0.794 77 A HN 0.333 nan 8.150 nan 0.000 0.465 78 G N -0.508 108.286 108.800 -0.009 0.000 2.986 78 G HA2 0.417 4.376 3.960 -0.002 0.000 0.213 78 G HA3 0.417 4.376 3.960 -0.002 0.000 0.213 78 G C 0.507 175.432 174.900 0.041 0.000 1.156 78 G CA 0.631 45.747 45.100 0.027 0.000 0.763 78 G HN 0.676 nan 8.290 nan 0.000 0.547 79 I N -3.414 117.178 120.570 0.036 0.000 3.239 79 I HA 0.589 4.759 4.170 -0.002 0.000 0.314 79 I C -0.967 175.171 176.117 0.034 0.000 1.126 79 I CA -1.578 59.747 61.300 0.042 0.000 0.973 79 I CB 1.736 39.766 38.000 0.051 0.000 1.252 79 I HN -0.189 nan 8.210 nan 0.000 0.463 80 N N 1.555 120.274 118.700 0.033 0.000 2.476 80 N HA 0.438 5.177 4.740 -0.002 0.000 0.276 80 N C -1.995 173.515 175.510 0.001 0.000 1.204 80 N CA -1.489 51.573 53.050 0.021 0.000 0.974 80 N CB 0.724 39.226 38.487 0.025 0.000 1.204 80 N HN 0.499 nan 8.380 nan 0.000 0.543 81 P HA -0.147 nan 4.420 nan 0.000 0.218 81 P C 0.851 178.118 177.300 -0.055 0.000 1.149 81 P CA 1.495 64.576 63.100 -0.031 0.000 0.817 81 P CB -0.156 31.528 31.700 -0.027 0.000 0.785 82 T N -4.577 109.955 114.554 -0.037 0.000 3.169 82 T HA 0.088 4.437 4.350 -0.002 0.000 0.250 82 T C 0.504 175.155 174.700 -0.081 0.000 1.111 82 T CA -0.296 61.770 62.100 -0.057 0.000 1.010 82 T CB -0.473 68.403 68.868 0.013 0.000 0.984 82 T HN -0.076 nan 8.240 nan 0.000 0.537 83 D N 1.808 122.179 120.400 -0.048 0.000 2.283 83 D HA 0.215 4.854 4.640 -0.002 0.000 0.248 83 D C 0.007 176.259 176.300 -0.081 0.000 1.072 83 D CA -0.192 53.828 54.000 0.033 0.000 0.929 83 D CB 0.729 41.573 40.800 0.073 0.000 1.182 83 D HN 0.445 nan 8.370 nan 0.000 0.433 84 H N 0.920 120.067 119.070 0.129 0.000 2.458 84 H HA 0.480 5.035 4.556 -0.002 0.000 0.330 84 H C -0.417 175.021 175.328 0.183 0.000 1.111 84 H CA -0.609 55.565 56.048 0.211 0.000 1.245 84 H CB 2.250 32.147 29.762 0.225 0.000 1.456 84 H HN 0.184 nan 8.280 nan 0.000 0.488 85 L N 3.885 125.314 121.223 0.343 0.000 2.401 85 L HA 0.586 4.925 4.340 -0.002 0.000 0.266 85 L C -1.403 175.649 176.870 0.304 0.000 0.991 85 L CA -0.720 54.281 54.840 0.269 0.000 0.818 85 L CB 2.306 44.519 42.059 0.256 0.000 1.321 85 L HN 0.621 nan 8.230 nan 0.000 0.413 86 I N 2.627 123.262 120.570 0.109 0.000 2.802 86 I HA 0.609 4.778 4.170 -0.002 0.000 0.298 86 I C -0.985 175.068 176.117 -0.107 0.000 1.176 86 I CA 0.109 61.398 61.300 -0.018 0.000 1.025 86 I CB 2.503 40.486 38.000 -0.028 0.000 1.243 86 I HN 0.716 nan 8.210 nan 0.000 0.424 87 T N 3.695 118.151 114.554 -0.163 0.000 2.696 87 T HA 0.816 5.165 4.350 -0.002 0.000 0.291 87 T C -0.173 174.409 174.700 -0.198 0.000 1.095 87 T CA 0.254 62.226 62.100 -0.213 0.000 1.026 87 T CB 1.461 70.131 68.868 -0.329 0.000 1.390 87 T HN 0.762 nan 8.240 nan 0.000 0.513 88 A N 0.088 122.750 122.820 -0.264 0.000 3.054 88 A HA 0.514 4.833 4.320 -0.002 0.000 0.207 88 A C 0.837 178.202 177.584 -0.364 0.000 1.942 88 A CA 0.501 52.330 52.037 -0.347 0.000 0.878 88 A CB -0.784 17.879 19.000 -0.562 0.000 1.860 88 A HN 1.050 nan 8.150 nan 0.000 0.706 89 Y N -1.860 118.295 120.300 -0.241 0.000 2.466 89 Y HA 0.405 4.954 4.550 -0.001 0.000 0.272 89 Y C 1.246 176.996 175.900 -0.250 0.000 1.169 89 Y CA 0.145 58.078 58.100 -0.278 0.000 1.285 89 Y CB -0.287 37.921 38.460 -0.420 0.000 1.078 89 Y HN 0.327 nan 8.280 nan 0.000 0.523 90 R N 1.651 121.982 120.500 -0.282 0.000 4.138 90 R HA 0.507 4.847 4.340 -0.002 0.000 0.206 90 R C 0.198 176.465 176.300 -0.054 0.000 1.667 90 R CA 0.218 56.236 56.100 -0.138 0.000 1.481 90 R CB -0.414 29.791 30.300 -0.158 0.000 1.388 90 R HN 0.408 nan 8.270 nan 0.000 0.776 91 A N 0.966 123.784 122.820 -0.005 0.000 2.535 91 A HA 0.141 4.460 4.320 -0.002 0.000 0.273 91 A C 0.583 178.320 177.584 0.256 0.000 1.267 91 A CA -0.275 51.880 52.037 0.196 0.000 0.940 91 A CB -0.139 19.044 19.000 0.305 0.000 1.101 91 A HN 0.744 nan 8.150 nan 0.000 0.521 92 H N -0.530 118.615 119.070 0.126 0.000 2.276 92 H HA -0.089 4.466 4.556 -0.002 0.000 0.301 92 H C 2.436 177.786 175.328 0.037 0.000 1.073 92 H CA 0.827 56.920 56.048 0.075 0.000 1.311 92 H CB 0.075 29.864 29.762 0.046 0.000 1.379 92 H HN 0.503 nan 8.280 nan 0.000 0.494 93 G N 0.411 109.274 108.800 0.105 0.000 2.440 93 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.218 93 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.218 93 G C 1.236 176.066 174.900 -0.115 0.000 1.154 93 G CA 0.829 45.900 45.100 -0.047 0.000 0.767 93 G HN 0.234 nan 8.290 nan 0.000 0.552 94 F N 1.296 121.175 119.950 -0.118 0.000 2.186 94 F HA 0.001 4.527 4.527 -0.002 0.000 0.299 94 F C 3.079 178.541 175.800 -0.564 0.000 1.090 94 F CA 1.562 59.365 58.000 -0.330 0.000 1.307 94 F CB -0.645 38.141 39.000 -0.356 0.000 1.019 94 F HN 0.022 nan 8.300 nan 0.000 0.489 95 T N 0.226 114.633 114.554 -0.246 0.000 2.803 95 T HA -0.235 4.114 4.350 -0.002 0.000 0.269 95 T C 1.683 176.339 174.700 -0.072 0.000 1.052 95 T CA 1.406 63.377 62.100 -0.215 0.000 1.136 95 T CB -0.575 68.332 68.868 0.065 0.000 0.864 95 T HN 0.208 nan 8.240 nan 0.000 0.467 96 F N 2.572 122.441 119.950 -0.134 0.000 2.053 96 F HA -0.092 4.434 4.527 -0.001 0.000 0.292 96 F C 2.678 178.405 175.800 -0.120 0.000 1.125 96 F CA 1.773 59.710 58.000 -0.104 0.000 1.193 96 F CB -1.137 37.808 39.000 -0.092 0.000 0.996 96 F HN 0.189 nan 8.300 nan 0.000 0.470 97 T N -1.374 113.034 114.554 -0.242 0.000 2.969 97 T HA -0.170 4.179 4.350 -0.002 0.000 0.271 97 T C 1.802 176.322 174.700 -0.301 0.000 1.127 97 T CA 1.053 62.952 62.100 -0.336 0.000 1.102 97 T CB -0.505 68.236 68.868 -0.212 0.000 0.855 97 T HN 0.274 nan 8.240 nan 0.000 0.536 98 R N 0.014 120.346 120.500 -0.281 0.000 2.397 98 R HA 0.366 4.705 4.340 -0.002 0.000 0.241 98 R C 1.722 177.922 176.300 -0.167 0.000 0.914 98 R CA 0.656 56.634 56.100 -0.204 0.000 1.071 98 R CB 0.766 30.926 30.300 -0.233 0.000 1.116 98 R HN 0.621 nan 8.270 nan 0.000 0.524 99 G N 0.369 109.034 108.800 -0.225 0.000 3.465 99 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.196 99 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.196 99 G C -0.250 174.588 174.900 -0.105 0.000 1.170 99 G CA -0.721 44.286 45.100 -0.155 0.000 0.887 99 G HN 0.053 nan 8.290 nan 0.000 0.444 100 L N 2.668 123.865 121.223 -0.043 0.000 2.483 100 L HA 0.533 4.872 4.340 -0.002 0.000 0.275 100 L C 1.377 178.302 176.870 0.092 0.000 1.220 100 L CA 0.834 55.694 54.840 0.034 0.000 0.833 100 L CB 1.153 43.258 42.059 0.077 0.000 1.102 100 L HN 0.669 nan 8.230 nan 0.000 0.490 101 S N 0.519 116.288 115.700 0.115 0.000 2.608 101 S HA 0.379 4.848 4.470 -0.002 0.000 0.291 101 S C 1.118 175.810 174.600 0.153 0.000 1.146 101 S CA -0.824 57.480 58.200 0.174 0.000 1.043 101 S CB 1.390 64.635 63.200 0.074 0.000 1.037 101 S HN 0.307 nan 8.310 nan 0.000 0.520 102 V N 2.137 122.125 119.914 0.123 0.000 2.428 102 V HA -0.239 3.880 4.120 -0.002 0.000 0.255 102 V C 2.820 178.922 176.094 0.015 0.000 1.080 102 V CA 2.456 64.752 62.300 -0.007 0.000 1.083 102 V CB -1.241 30.518 31.823 -0.107 0.000 0.665 102 V HN 0.929 nan 8.190 nan 0.000 0.461 103 R N 0.364 120.864 120.500 -0.000 0.000 2.061 103 R HA -0.169 4.170 4.340 -0.002 0.000 0.230 103 R C 2.472 178.832 176.300 0.100 0.000 1.140 103 R CA 1.898 57.979 56.100 -0.033 0.000 0.940 103 R CB -0.212 29.934 30.300 -0.256 0.000 0.839 103 R HN 0.808 nan 8.270 nan 0.000 0.429 104 E N -0.126 120.122 120.200 0.081 0.000 2.285 104 E HA -0.125 4.224 4.350 -0.002 0.000 0.194 104 E C 1.955 178.626 176.600 0.120 0.000 0.997 104 E CA 0.800 57.281 56.400 0.134 0.000 0.845 104 E CB -0.118 29.643 29.700 0.102 0.000 0.782 104 E HN 0.405 nan 8.360 nan 0.000 0.491 105 I N 1.484 122.109 120.570 0.091 0.000 2.133 105 I HA -0.256 3.913 4.170 -0.002 0.000 0.238 105 I C 2.553 178.687 176.117 0.027 0.000 1.074 105 I CA 1.096 62.429 61.300 0.055 0.000 1.342 105 I CB -0.292 37.728 38.000 0.034 0.000 1.053 105 I HN 0.082 nan 8.210 nan 0.000 0.404 106 L N 0.649 121.892 121.223 0.033 0.000 2.187 106 L HA -0.206 4.133 4.340 -0.002 0.000 0.213 106 L C 2.572 179.476 176.870 0.057 0.000 1.100 106 L CA 1.154 56.009 54.840 0.025 0.000 0.765 106 L CB -0.526 41.560 42.059 0.045 0.000 0.904 106 L HN 0.295 nan 8.230 nan 0.000 0.437 107 A N -1.021 121.869 122.820 0.116 0.000 2.123 107 A HA -0.119 4.200 4.320 -0.002 0.000 0.214 107 A C 2.093 179.711 177.584 0.055 0.000 1.152 107 A CA 0.876 52.964 52.037 0.085 0.000 0.728 107 A CB -0.093 19.009 19.000 0.170 0.000 0.814 107 A HN 0.311 nan 8.150 nan 0.000 0.464 108 E N 0.399 120.641 120.200 0.070 0.000 2.076 108 E HA -0.014 4.335 4.350 -0.002 0.000 0.190 108 E C 1.790 178.424 176.600 0.057 0.000 0.979 108 E CA 0.828 57.271 56.400 0.072 0.000 0.807 108 E CB -0.360 29.398 29.700 0.096 0.000 0.761 108 E HN 0.559 nan 8.360 nan 0.000 0.454 109 L N 0.467 121.707 121.223 0.028 0.000 2.042 109 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 109 L C 2.266 179.158 176.870 0.036 0.000 1.076 109 L CA 1.835 56.690 54.840 0.025 0.000 0.749 109 L CB -0.918 41.120 42.059 -0.035 0.000 0.893 109 L HN 0.310 nan 8.230 nan 0.000 0.432 110 T N -3.176 111.389 114.554 0.018 0.000 3.129 110 T HA 0.205 4.554 4.350 -0.002 0.000 0.251 110 T C 1.300 175.996 174.700 -0.007 0.000 1.117 110 T CA 0.309 62.411 62.100 0.003 0.000 1.034 110 T CB 0.053 68.910 68.868 -0.019 0.000 0.968 110 T HN 0.482 nan 8.240 nan 0.000 0.526 111 G N 2.320 111.125 108.800 0.008 0.000 2.295 111 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.287 111 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.287 111 G C -0.112 174.777 174.900 -0.017 0.000 1.055 111 G CA -0.407 44.697 45.100 0.005 0.000 0.922 111 G HN 0.577 nan 8.290 nan 0.000 0.503 112 R N -0.492 119.991 120.500 -0.028 0.000 2.828 112 R HA 0.467 4.806 4.340 -0.002 0.000 0.264 112 R C 1.619 177.900 176.300 -0.032 0.000 1.022 112 R CA -0.588 55.477 56.100 -0.058 0.000 1.021 112 R CB 0.662 30.889 30.300 -0.121 0.000 1.163 112 R HN 0.460 nan 8.270 nan 0.000 0.494 113 K N -0.039 120.339 120.400 -0.037 0.000 2.209 113 K HA -0.065 4.254 4.320 -0.002 0.000 0.204 113 K C 1.530 178.152 176.600 0.036 0.000 1.048 113 K CA 1.716 58.002 56.287 -0.001 0.000 0.940 113 K CB -0.262 32.234 32.500 -0.007 0.000 0.729 113 K HN 0.650 nan 8.250 nan 0.000 0.451 114 G N 1.871 110.686 108.800 0.025 0.000 2.448 114 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.219 114 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.219 114 G C 0.836 175.853 174.900 0.195 0.000 1.127 114 G CA 0.469 45.661 45.100 0.154 0.000 0.766 114 G HN 0.494 nan 8.290 nan 0.000 0.552 115 G N -0.668 108.208 108.800 0.127 0.000 2.720 115 G HA2 0.120 4.079 3.960 -0.002 0.000 0.237 115 G HA3 0.120 4.079 3.960 -0.002 0.000 0.237 115 G C 1.421 176.390 174.900 0.116 0.000 1.239 115 G CA 0.268 45.443 45.100 0.126 0.000 0.847 115 G HN 0.701 nan 8.290 nan 0.000 0.593 116 C N -0.557 118.814 119.300 0.118 0.000 2.437 116 C HA 0.370 4.829 4.460 -0.002 0.000 0.283 116 C C 2.197 177.249 174.990 0.103 0.000 1.424 116 C CA 0.423 59.508 59.018 0.113 0.000 1.782 116 C CB -1.160 26.658 27.740 0.130 0.000 1.833 116 C HN 0.833 nan 8.230 nan 0.000 0.532 117 A N -0.468 122.414 122.820 0.105 0.000 2.594 117 A HA 0.483 4.802 4.320 -0.002 0.000 0.287 117 A C 0.908 178.530 177.584 0.063 0.000 1.227 117 A CA -0.304 51.783 52.037 0.083 0.000 0.952 117 A CB -0.455 18.621 19.000 0.127 0.000 1.161 117 A HN 0.542 nan 8.150 nan 0.000 0.524 118 K N -1.197 119.242 120.400 0.065 0.000 2.960 118 K HA -0.251 4.068 4.320 -0.002 0.000 0.259 118 K C 0.941 177.568 176.600 0.044 0.000 1.025 118 K CA 0.973 57.295 56.287 0.057 0.000 0.756 118 K CB -1.850 30.689 32.500 0.066 0.000 1.221 118 K HN 1.719 nan 8.250 nan 0.000 0.483 119 G N -0.530 108.304 108.800 0.056 0.000 2.136 119 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.242 119 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.242 119 G C 0.745 175.675 174.900 0.050 0.000 0.989 119 G CA 0.570 45.699 45.100 0.049 0.000 0.682 119 G HN 0.274 nan 8.290 nan 0.000 0.522 120 K N -0.121 120.315 120.400 0.060 0.000 2.186 120 K HA 0.084 4.403 4.320 -0.002 0.000 0.202 120 K C 2.522 179.173 176.600 0.084 0.000 1.052 120 K CA 1.222 57.540 56.287 0.052 0.000 0.965 120 K CB -0.103 32.426 32.500 0.049 0.000 0.746 120 K HN 0.417 nan 8.250 nan 0.000 0.457 121 G N 0.482 109.364 108.800 0.136 0.000 2.556 121 G HA2 0.243 4.202 3.960 -0.002 0.000 0.209 121 G HA3 0.243 4.202 3.960 -0.002 0.000 0.209 121 G C 0.635 175.705 174.900 0.284 0.000 1.159 121 G CA 0.570 45.807 45.100 0.230 0.000 0.828 121 G HN 0.473 nan 8.290 nan 0.000 0.553 122 G N -0.375 108.550 108.800 0.209 0.000 2.750 122 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.228 122 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.228 122 G C 1.012 176.040 174.900 0.213 0.000 1.367 122 G CA 0.466 45.678 45.100 0.187 0.000 0.871 122 G HN 0.953 nan 8.290 nan 0.000 0.560 123 S N -0.733 115.096 115.700 0.214 0.000 2.393 123 S HA -0.265 4.204 4.470 -0.002 0.000 0.235 123 S C 2.481 177.223 174.600 0.237 0.000 1.061 123 S CA 2.963 61.335 58.200 0.286 0.000 1.129 123 S CB -0.388 63.034 63.200 0.371 0.000 1.011 123 S HN 0.609 nan 8.310 nan 0.000 0.436 124 M N 0.214 119.863 119.600 0.082 0.000 2.618 124 M HA 0.088 4.567 4.480 -0.002 0.000 0.240 124 M C -0.204 175.812 176.300 -0.472 0.000 1.123 124 M CA 0.587 55.772 55.300 -0.193 0.000 1.060 124 M CB 0.033 32.428 32.600 -0.341 0.000 1.535 124 M HN 0.249 nan 8.290 nan 0.000 0.507 125 H N 0.512 119.676 119.070 0.156 0.000 2.336 125 H HA 0.481 5.036 4.556 -0.002 0.000 0.230 125 H C -0.897 174.507 175.328 0.128 0.000 1.426 125 H CA -0.097 56.021 56.048 0.117 0.000 1.359 125 H CB 0.015 29.939 29.762 0.270 0.000 1.555 125 H HN 0.271 nan 8.280 nan 0.000 0.512 126 M N 1.419 121.050 119.600 0.053 0.000 2.294 126 M HA 0.358 4.837 4.480 -0.002 0.000 0.335 126 M C -1.079 175.210 176.300 -0.019 0.000 1.079 126 M CA -0.682 54.723 55.300 0.174 0.000 0.982 126 M CB 1.758 34.493 32.600 0.226 0.000 1.651 126 M HN 0.140 nan 8.290 nan 0.000 0.437 127 Y N 0.880 121.279 120.300 0.165 0.000 2.528 127 Y HA 0.901 5.450 4.550 -0.002 0.000 0.335 127 Y C 0.070 176.074 175.900 0.173 0.000 1.093 127 Y CA -0.824 57.331 58.100 0.093 0.000 1.134 127 Y CB 1.879 40.330 38.460 -0.016 0.000 1.253 127 Y HN 0.752 nan 8.280 nan 0.000 0.478 128 A N 0.909 123.917 122.820 0.313 0.000 2.557 128 A HA 0.637 4.956 4.320 -0.002 0.000 0.292 128 A C -1.442 176.191 177.584 0.082 0.000 1.139 128 A CA -1.118 51.035 52.037 0.194 0.000 0.665 128 A CB 1.131 20.247 19.000 0.193 0.000 1.285 128 A HN 0.449 nan 8.150 nan 0.000 0.433 129 K N 1.158 121.575 120.400 0.028 0.000 2.405 129 K HA 0.124 4.443 4.320 -0.002 0.000 0.276 129 K C 0.076 176.641 176.600 -0.058 0.000 1.099 129 K CA 1.289 57.560 56.287 -0.027 0.000 1.120 129 K CB -1.040 31.444 32.500 -0.027 0.000 0.877 129 K HN 0.663 nan 8.250 nan 0.000 0.472 130 N N 1.810 120.416 118.700 -0.157 0.000 2.782 130 N HA -0.271 4.468 4.740 -0.002 0.000 0.251 130 N C -1.267 174.205 175.510 -0.064 0.000 1.101 130 N CA 1.165 54.102 53.050 -0.189 0.000 0.764 130 N CB -1.629 36.687 38.487 -0.285 0.000 1.122 130 N HN 0.477 nan 8.380 nan 0.000 0.561 131 F N 0.621 120.381 119.950 -0.317 0.000 2.445 131 F HA 0.428 4.954 4.527 -0.002 0.000 0.348 131 F C -0.633 174.995 175.800 -0.286 0.000 1.125 131 F CA -1.155 56.743 58.000 -0.169 0.000 0.983 131 F CB 0.516 39.479 39.000 -0.063 0.000 1.198 131 F HN 0.016 nan 8.300 nan 0.000 0.436 132 Y N 5.550 125.571 120.300 -0.464 0.000 2.955 132 Y HA 0.435 4.984 4.550 -0.002 0.000 0.386 132 Y C 1.304 176.727 175.900 -0.795 0.000 1.069 132 Y CA -0.255 57.654 58.100 -0.318 0.000 1.764 132 Y CB -0.425 37.983 38.460 -0.086 0.000 1.646 132 Y HN 0.905 nan 8.280 nan 0.000 0.486 133 G N 0.333 108.153 108.800 -1.633 0.000 2.649 133 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.281 133 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.281 133 G C 0.507 174.944 174.900 -0.772 0.000 1.325 133 G CA -0.444 43.739 45.100 -1.530 0.000 0.916 133 G HN 0.802 nan 8.290 nan 0.000 0.562 134 G N -0.360 108.227 108.800 -0.355 0.000 2.448 134 G HA2 0.575 4.534 3.960 -0.002 0.000 0.285 134 G HA3 0.575 4.534 3.960 -0.002 0.000 0.285 134 G C -0.258 174.540 174.900 -0.170 0.000 1.176 134 G CA -0.263 44.730 45.100 -0.179 0.000 0.852 134 G HN 0.852 nan 8.290 nan 0.000 0.530 135 N N 0.023 118.674 118.700 -0.081 0.000 2.225 135 N HA 0.348 5.087 4.740 -0.002 0.000 0.298 135 N C 0.407 175.956 175.510 0.065 0.000 1.076 135 N CA -0.554 52.525 53.050 0.047 0.000 0.792 135 N CB 2.417 40.934 38.487 0.050 0.000 1.498 135 N HN 0.547 nan 8.380 nan 0.000 0.474 136 G N 0.530 109.414 108.800 0.141 0.000 3.088 136 G HA2 0.135 4.094 3.960 -0.002 0.000 0.217 136 G HA3 0.135 4.094 3.960 -0.002 0.000 0.217 136 G C 0.293 175.253 174.900 0.100 0.000 1.159 136 G CA 0.152 45.318 45.100 0.110 0.000 0.760 136 G HN 0.427 nan 8.290 nan 0.000 0.550 137 I N 2.174 122.804 120.570 0.100 0.000 2.312 137 I HA 0.216 4.385 4.170 -0.002 0.000 0.290 137 I C 0.150 176.291 176.117 0.040 0.000 1.008 137 I CA -1.070 60.267 61.300 0.062 0.000 1.226 137 I CB 1.317 39.352 38.000 0.057 0.000 1.371 137 I HN -0.298 nan 8.210 nan 0.000 0.468 138 V N 6.992 126.927 119.914 0.035 0.000 2.493 138 V HA 0.286 4.405 4.120 -0.002 0.000 0.292 138 V C 1.366 177.439 176.094 -0.035 0.000 1.016 138 V CA 1.379 63.690 62.300 0.018 0.000 1.097 138 V CB 0.308 32.150 31.823 0.033 0.000 0.947 138 V HN 1.133 nan 8.190 nan 0.000 0.479 139 G N 4.539 113.294 108.800 -0.075 0.000 2.320 139 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.242 139 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.242 139 G C 1.107 175.938 174.900 -0.115 0.000 1.033 139 G CA 0.541 45.559 45.100 -0.136 0.000 0.620 139 G HN 1.282 nan 8.290 nan 0.000 0.517 140 A N 0.869 123.653 122.820 -0.060 0.000 1.940 140 A HA -0.052 4.267 4.320 -0.002 0.000 0.219 140 A C 2.276 179.834 177.584 -0.044 0.000 1.176 140 A CA 2.611 54.624 52.037 -0.039 0.000 0.631 140 A CB -0.456 18.543 19.000 -0.001 0.000 0.814 140 A HN 1.159 nan 8.150 nan 0.000 0.446 141 Q N 0.284 120.055 119.800 -0.048 0.000 2.364 141 Q HA -0.105 4.234 4.340 -0.002 0.000 0.209 141 Q C 1.666 177.637 176.000 -0.048 0.000 0.977 141 Q CA 2.020 57.794 55.803 -0.048 0.000 0.885 141 Q CB -0.865 27.835 28.738 -0.062 0.000 0.941 141 Q HN 0.416 nan 8.270 nan 0.000 0.464 142 V N 1.490 121.359 119.914 -0.076 0.000 2.407 142 V HA -0.079 4.041 4.120 -0.002 0.000 0.245 142 V C -0.586 175.503 176.094 -0.008 0.000 1.041 142 V CA 1.333 63.601 62.300 -0.053 0.000 1.040 142 V CB -1.417 30.264 31.823 -0.236 0.000 0.671 142 V HN 0.257 nan 8.190 nan 0.000 0.455 143 P HA -0.122 nan 4.420 nan 0.000 0.215 143 P C 1.944 179.233 177.300 -0.018 0.000 1.153 143 P CA 1.400 64.487 63.100 -0.022 0.000 0.853 143 P CB -0.076 31.601 31.700 -0.038 0.000 0.788 144 L N -1.255 119.943 121.223 -0.040 0.000 2.043 144 L HA -0.159 4.180 4.340 -0.002 0.000 0.212 144 L C 2.639 179.440 176.870 -0.114 0.000 1.075 144 L CA 1.962 56.758 54.840 -0.074 0.000 0.752 144 L CB -1.815 40.203 42.059 -0.068 0.000 0.891 144 L HN 0.090 nan 8.230 nan 0.000 0.432 145 G N -0.187 108.563 108.800 -0.083 0.000 2.459 145 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 145 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 145 G C 1.746 176.574 174.900 -0.121 0.000 1.183 145 G CA 0.817 45.852 45.100 -0.108 0.000 0.776 145 G HN 0.474 nan 8.290 nan 0.000 0.552 146 A N 0.607 123.398 122.820 -0.047 0.000 2.070 146 A HA 0.195 4.514 4.320 -0.002 0.000 0.220 146 A C 2.567 180.144 177.584 -0.012 0.000 1.159 146 A CA 1.970 53.996 52.037 -0.018 0.000 0.656 146 A CB -0.704 18.373 19.000 0.129 0.000 0.800 146 A HN 0.518 nan 8.150 nan 0.000 0.453 147 G N 0.020 108.791 108.800 -0.047 0.000 2.395 147 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.214 147 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.214 147 G C 1.473 176.290 174.900 -0.138 0.000 1.177 147 G CA 0.938 45.998 45.100 -0.066 0.000 0.794 147 G HN 0.456 nan 8.290 nan 0.000 0.532 148 I N 1.533 121.972 120.570 -0.217 0.000 2.286 148 I HA -0.165 4.004 4.170 -0.002 0.000 0.248 148 I C 3.215 179.194 176.117 -0.230 0.000 1.115 148 I CA 1.019 62.135 61.300 -0.306 0.000 1.392 148 I CB -0.068 37.663 38.000 -0.448 0.000 1.065 148 I HN 0.233 nan 8.210 nan 0.000 0.418 149 A N 0.496 123.223 122.820 -0.155 0.000 1.969 149 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 149 A C 2.241 179.799 177.584 -0.045 0.000 1.169 149 A CA 1.255 53.231 52.037 -0.101 0.000 0.635 149 A CB -0.697 18.242 19.000 -0.101 0.000 0.810 149 A HN 0.410 nan 8.150 nan 0.000 0.445 150 L N -0.224 120.985 121.223 -0.023 0.000 2.079 150 L HA -0.092 4.247 4.340 -0.002 0.000 0.210 150 L C 2.515 179.371 176.870 -0.023 0.000 1.081 150 L CA 2.272 57.118 54.840 0.012 0.000 0.752 150 L CB -0.575 41.485 42.059 0.002 0.000 0.896 150 L HN 0.306 nan 8.230 nan 0.000 0.433 151 A N -1.339 121.432 122.820 -0.083 0.000 1.929 151 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 151 A C 2.356 179.938 177.584 -0.004 0.000 1.176 151 A CA 1.390 53.386 52.037 -0.069 0.000 0.628 151 A CB -1.386 17.534 19.000 -0.134 0.000 0.816 151 A HN 0.633 nan 8.150 nan 0.000 0.444 152 C N -0.381 118.875 119.300 -0.073 0.000 2.396 152 C HA -0.170 4.289 4.460 -0.002 0.000 0.281 152 C C 2.694 177.706 174.990 0.036 0.000 1.208 152 C CA 1.556 60.554 59.018 -0.032 0.000 1.754 152 C CB -1.068 26.644 27.740 -0.048 0.000 2.044 152 C HN 0.747 nan 8.230 nan 0.000 0.449 153 K N -0.671 119.757 120.400 0.046 0.000 2.144 153 K HA -0.285 4.034 4.320 -0.002 0.000 0.209 153 K C 1.917 178.577 176.600 0.099 0.000 1.047 153 K CA 2.255 58.582 56.287 0.067 0.000 0.927 153 K CB -0.451 32.097 32.500 0.081 0.000 0.716 153 K HN 0.737 nan 8.250 nan 0.000 0.454 154 Y N 0.547 120.825 120.300 -0.036 0.000 2.519 154 Y HA 0.061 4.610 4.550 -0.001 0.000 0.287 154 Y C 1.309 177.189 175.900 -0.033 0.000 1.128 154 Y CA 0.721 58.796 58.100 -0.042 0.000 1.282 154 Y CB 0.295 38.721 38.460 -0.057 0.000 1.027 154 Y HN 0.158 nan 8.280 nan 0.000 0.551 155 N N 0.453 119.208 118.700 0.091 0.000 2.353 155 N HA 0.068 4.807 4.740 -0.002 0.000 0.185 155 N C 0.686 176.183 175.510 -0.021 0.000 1.098 155 N CA 0.949 54.005 53.050 0.011 0.000 0.872 155 N CB 0.067 38.592 38.487 0.062 0.000 0.970 155 N HN 0.364 nan 8.380 nan 0.000 0.467 156 G N 2.143 110.935 108.800 -0.013 0.000 2.325 156 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.274 156 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.274 156 G C 0.586 175.488 174.900 0.004 0.000 0.921 156 G CA 0.334 45.427 45.100 -0.012 0.000 1.340 156 G HN 0.148 nan 8.290 nan 0.000 0.447 157 K N 0.292 120.706 120.400 0.024 0.000 2.520 157 K HA 0.159 4.478 4.320 -0.002 0.000 0.206 157 K C 0.856 177.481 176.600 0.041 0.000 1.122 157 K CA 0.226 56.534 56.287 0.034 0.000 1.045 157 K CB 0.589 33.121 32.500 0.053 0.000 0.932 157 K HN 0.425 nan 8.250 nan 0.000 0.571 158 D N 1.301 121.723 120.400 0.035 0.000 3.077 158 D HA -0.155 4.484 4.640 -0.002 0.000 0.212 158 D C -0.507 175.826 176.300 0.055 0.000 1.125 158 D CA 1.036 55.057 54.000 0.035 0.000 0.970 158 D CB -0.697 40.119 40.800 0.026 0.000 1.110 158 D HN 0.405 nan 8.370 nan 0.000 0.419 159 E N -0.238 120.009 120.200 0.078 0.000 2.373 159 E HA 0.397 4.746 4.350 -0.002 0.000 0.263 159 E C 0.734 177.393 176.600 0.098 0.000 1.073 159 E CA -0.426 56.048 56.400 0.124 0.000 0.894 159 E CB 1.497 31.328 29.700 0.218 0.000 1.008 159 E HN 0.184 nan 8.360 nan 0.000 0.420 160 V N -1.521 118.464 119.914 0.119 0.000 3.155 160 V HA 0.663 4.782 4.120 -0.002 0.000 0.313 160 V C -0.978 175.178 176.094 0.102 0.000 1.162 160 V CA -1.066 61.280 62.300 0.076 0.000 1.048 160 V CB 1.897 33.753 31.823 0.055 0.000 1.092 160 V HN 0.863 nan 8.190 nan 0.000 0.447 161 C N 2.805 122.125 119.300 0.034 0.000 2.364 161 C HA 0.797 5.256 4.460 -0.002 0.000 0.324 161 C C -0.795 174.185 174.990 -0.017 0.000 1.234 161 C CA -0.393 58.646 59.018 0.036 0.000 1.417 161 C CB -0.063 27.654 27.740 -0.038 0.000 2.101 161 C HN 0.880 nan 8.230 nan 0.000 0.466 162 L N 5.393 126.633 121.223 0.028 0.000 2.305 162 L HA 0.506 4.845 4.340 -0.002 0.000 0.281 162 L C 0.759 177.614 176.870 -0.025 0.000 1.085 162 L CA 0.787 55.626 54.840 -0.002 0.000 0.813 162 L CB 1.435 43.515 42.059 0.034 0.000 1.157 162 L HN 0.726 nan 8.230 nan 0.000 0.436 163 T N 4.445 118.978 114.554 -0.035 0.000 3.150 163 T HA 0.506 4.855 4.350 -0.002 0.000 0.383 163 T C -0.090 174.665 174.700 0.093 0.000 1.313 163 T CA -0.507 61.599 62.100 0.010 0.000 1.235 163 T CB 0.107 68.984 68.868 0.016 0.000 1.088 163 T HN 0.113 nan 8.240 nan 0.000 0.556 164 L N 3.694 124.899 121.223 -0.031 0.000 2.436 164 L HA 0.604 4.943 4.340 -0.002 0.000 0.265 164 L C -0.103 176.768 176.870 0.002 0.000 1.168 164 L CA -0.294 54.486 54.840 -0.100 0.000 0.815 164 L CB 0.007 41.910 42.059 -0.260 0.000 1.109 164 L HN 0.651 nan 8.230 nan 0.000 0.462 165 Y N -1.024 119.187 120.300 -0.149 0.000 2.677 165 Y HA 0.756 5.305 4.550 -0.002 0.000 0.334 165 Y C -0.131 175.640 175.900 -0.215 0.000 1.196 165 Y CA -1.584 56.398 58.100 -0.196 0.000 1.059 165 Y CB 0.649 39.009 38.460 -0.167 0.000 1.315 165 Y HN 0.615 nan 8.280 nan 0.000 0.455 166 G N 0.235 108.961 108.800 -0.124 0.000 2.476 166 G HA2 0.330 4.289 3.960 -0.002 0.000 0.286 166 G HA3 0.330 4.289 3.960 -0.002 0.000 0.286 166 G C -0.093 174.675 174.900 -0.220 0.000 1.177 166 G CA -0.153 44.813 45.100 -0.223 0.000 0.870 166 G HN 0.980 nan 8.290 nan 0.000 0.528 167 D N -0.524 119.673 120.400 -0.340 0.000 2.182 167 D HA -0.076 4.563 4.640 -0.002 0.000 0.201 167 D C 2.105 178.281 176.300 -0.207 0.000 0.986 167 D CA 1.343 55.050 54.000 -0.487 0.000 0.847 167 D CB -0.275 40.221 40.800 -0.506 0.000 0.942 167 D HN 0.467 nan 8.370 nan 0.000 0.467 168 G N -0.138 108.596 108.800 -0.111 0.000 2.498 168 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.219 168 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.219 168 G C 1.425 176.322 174.900 -0.005 0.000 1.119 168 G CA 0.562 45.642 45.100 -0.033 0.000 0.766 168 G HN 0.516 nan 8.290 nan 0.000 0.552 169 A N -0.135 122.684 122.820 -0.003 0.000 2.430 169 A HA 0.711 5.030 4.320 -0.002 0.000 0.243 169 A C 2.047 179.618 177.584 -0.022 0.000 1.254 169 A CA 0.935 52.971 52.037 -0.002 0.000 0.914 169 A CB 0.173 19.172 19.000 -0.002 0.000 0.998 169 A HN 0.480 nan 8.150 nan 0.000 0.515 170 A N 0.237 123.082 122.820 0.042 0.000 2.235 170 A HA 0.068 4.387 4.320 -0.002 0.000 0.208 170 A C 0.937 178.579 177.584 0.097 0.000 1.172 170 A CA 0.645 52.725 52.037 0.072 0.000 0.786 170 A CB -0.265 18.837 19.000 0.169 0.000 0.804 170 A HN 0.419 nan 8.150 nan 0.000 0.479 171 N N -0.072 118.688 118.700 0.101 0.000 2.200 171 N HA 0.044 4.783 4.740 -0.002 0.000 0.224 171 N C -0.376 175.206 175.510 0.119 0.000 1.179 171 N CA -0.048 53.114 53.050 0.186 0.000 0.877 171 N CB 0.306 38.875 38.487 0.137 0.000 1.072 171 N HN 0.369 nan 8.380 nan 0.000 0.519 172 Q N 0.567 120.373 119.800 0.010 0.000 2.271 172 Q HA 0.114 4.453 4.340 -0.002 0.000 0.273 172 Q C 1.335 177.341 176.000 0.010 0.000 1.051 172 Q CA 0.068 55.852 55.803 -0.031 0.000 0.901 172 Q CB 1.071 29.740 28.738 -0.115 0.000 1.174 172 Q HN 0.322 nan 8.270 nan 0.000 0.385 173 G N 3.614 112.443 108.800 0.048 0.000 2.476 173 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.218 173 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.218 173 G C 1.150 176.055 174.900 0.008 0.000 1.164 173 G CA 1.091 46.239 45.100 0.080 0.000 0.768 173 G HN 0.773 nan 8.290 nan 0.000 0.560 174 Q N -0.013 119.745 119.800 -0.071 0.000 2.308 174 Q HA -0.056 4.283 4.340 -0.002 0.000 0.209 174 Q C 2.421 178.265 176.000 -0.261 0.000 0.985 174 Q CA 1.198 56.927 55.803 -0.124 0.000 0.881 174 Q CB -0.479 28.191 28.738 -0.115 0.000 0.917 174 Q HN 0.548 nan 8.270 nan 0.000 0.443 175 I N 0.191 120.512 120.570 -0.414 0.000 2.202 175 I HA -0.232 3.937 4.170 -0.002 0.000 0.242 175 I C 1.850 177.337 176.117 -1.051 0.000 1.091 175 I CA 1.282 62.066 61.300 -0.859 0.000 1.368 175 I CB -0.260 37.060 38.000 -1.134 0.000 1.058 175 I HN 0.088 nan 8.210 nan 0.000 0.410 176 F N 1.155 120.773 119.950 -0.554 0.000 2.171 176 F HA -0.201 4.325 4.527 -0.002 0.000 0.300 176 F C 2.506 178.179 175.800 -0.213 0.000 1.090 176 F CA 1.378 59.175 58.000 -0.338 0.000 1.293 176 F CB -0.498 38.429 39.000 -0.123 0.000 1.013 176 F HN 0.081 nan 8.300 nan 0.000 0.486 177 E N 0.044 120.217 120.200 -0.045 0.000 2.110 177 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 177 E C 2.396 178.936 176.600 -0.100 0.000 0.988 177 E CA 0.968 57.340 56.400 -0.046 0.000 0.804 177 E CB -0.303 29.369 29.700 -0.047 0.000 0.745 177 E HN 0.423 nan 8.360 nan 0.000 0.458 178 A N 0.759 123.454 122.820 -0.210 0.000 1.872 178 A HA -0.156 4.163 4.320 -0.002 0.000 0.214 178 A C 1.804 179.335 177.584 -0.089 0.000 1.187 178 A CA 0.957 52.908 52.037 -0.145 0.000 0.614 178 A CB -0.692 18.210 19.000 -0.162 0.000 0.826 178 A HN 0.184 nan 8.150 nan 0.000 0.442 179 Y N 0.428 120.528 120.300 -0.333 0.000 2.069 179 Y HA -0.282 4.267 4.550 -0.002 0.000 0.278 179 Y C 2.406 178.344 175.900 0.063 0.000 1.175 179 Y CA 1.450 59.362 58.100 -0.313 0.000 1.134 179 Y CB -1.235 36.972 38.460 -0.421 0.000 0.965 179 Y HN 0.516 nan 8.280 nan 0.000 0.498 180 N N -0.327 118.548 118.700 0.291 0.000 2.120 180 N HA -0.184 4.555 4.740 -0.002 0.000 0.188 180 N C 1.700 177.172 175.510 -0.063 0.000 1.024 180 N CA 1.606 54.806 53.050 0.251 0.000 0.852 180 N CB -0.284 38.300 38.487 0.161 0.000 1.003 180 N HN 0.309 nan 8.380 nan 0.000 0.424 181 M N -0.648 118.825 119.600 -0.212 0.000 2.200 181 M HA 0.048 4.527 4.480 -0.002 0.000 0.265 181 M C 2.131 178.160 176.300 -0.451 0.000 1.066 181 M CA 1.223 56.126 55.300 -0.660 0.000 1.127 181 M CB -0.114 31.962 32.600 -0.874 0.000 1.379 181 M HN 0.277 nan 8.290 nan 0.000 0.420 182 A N 0.409 123.209 122.820 -0.033 0.000 1.933 182 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 182 A C 2.319 179.993 177.584 0.150 0.000 1.175 182 A CA 1.947 54.079 52.037 0.158 0.000 0.628 182 A CB -0.896 18.362 19.000 0.430 0.000 0.814 182 A HN 0.492 nan 8.150 nan 0.000 0.444 183 A N -0.565 122.354 122.820 0.165 0.000 1.873 183 A HA 0.010 4.329 4.320 -0.002 0.000 0.215 183 A C 2.143 179.753 177.584 0.044 0.000 1.186 183 A CA 1.653 53.796 52.037 0.177 0.000 0.616 183 A CB -0.621 18.572 19.000 0.321 0.000 0.823 183 A HN 0.699 nan 8.150 nan 0.000 0.442 184 L N -1.570 119.589 121.223 -0.106 0.000 2.093 184 L HA -0.061 4.278 4.340 -0.002 0.000 0.208 184 L C 1.592 178.458 176.870 -0.008 0.000 1.085 184 L CA 1.487 56.226 54.840 -0.168 0.000 0.755 184 L CB -0.385 41.433 42.059 -0.402 0.000 0.904 184 L HN 0.604 nan 8.230 nan 0.000 0.435 185 W N 0.500 121.837 121.300 0.061 0.000 3.316 185 W HA 0.264 4.923 4.660 -0.002 0.000 0.327 185 W C 0.356 176.907 176.519 0.053 0.000 1.232 185 W CA -0.657 56.717 57.345 0.049 0.000 1.805 185 W CB -1.036 28.450 29.460 0.043 0.000 1.090 185 W HN 0.109 nan 8.180 nan 0.000 0.654 186 K N 0.950 121.478 120.400 0.214 0.000 4.007 186 K HA -0.206 4.113 4.320 -0.002 0.000 0.279 186 K C -0.329 176.365 176.600 0.157 0.000 0.919 186 K CA 0.347 56.730 56.287 0.159 0.000 0.800 186 K CB -1.872 30.697 32.500 0.116 0.000 1.572 186 K HN 0.142 nan 8.250 nan 0.000 0.443 187 L N 2.030 123.352 121.223 0.166 0.000 2.289 187 L HA 0.292 4.631 4.340 -0.002 0.000 0.285 187 L C -1.416 175.496 176.870 0.069 0.000 1.049 187 L CA -2.293 52.625 54.840 0.130 0.000 0.804 187 L CB 0.876 43.025 42.059 0.151 0.000 1.195 187 L HN 0.038 nan 8.230 nan 0.000 0.428 188 P HA -0.023 nan 4.420 nan 0.000 0.238 188 P C -0.468 176.813 177.300 -0.031 0.000 1.729 188 P CA -0.001 63.114 63.100 0.024 0.000 1.055 188 P CB -0.227 31.488 31.700 0.025 0.000 1.980 189 C N 4.894 124.140 119.300 -0.091 0.000 2.321 189 C HA 0.424 4.883 4.460 -0.002 0.000 0.323 189 C C 0.457 175.261 174.990 -0.310 0.000 1.191 189 C CA -1.122 57.727 59.018 -0.282 0.000 1.455 189 C CB -0.671 26.769 27.740 -0.500 0.000 2.083 189 C HN 0.341 nan 8.230 nan 0.000 0.442 190 I N 6.964 127.424 120.570 -0.184 0.000 2.372 190 I HA 0.171 4.340 4.170 -0.002 0.000 0.298 190 I C -0.222 175.838 176.117 -0.095 0.000 1.137 190 I CA 0.281 61.532 61.300 -0.082 0.000 1.314 190 I CB -0.267 37.729 38.000 -0.007 0.000 1.444 190 I HN 0.498 nan 8.210 nan 0.000 0.541 191 F N 6.727 126.743 119.950 0.110 0.000 2.495 191 F HA 0.295 4.821 4.527 -0.002 0.000 0.365 191 F C 0.608 176.469 175.800 0.102 0.000 1.090 191 F CA 0.139 58.244 58.000 0.176 0.000 1.235 191 F CB 0.311 39.495 39.000 0.306 0.000 1.119 191 F HN 0.261 nan 8.300 nan 0.000 0.562 192 I N 3.691 124.369 120.570 0.181 0.000 2.447 192 I HA 0.211 4.380 4.170 -0.002 0.000 0.287 192 I C -1.018 174.820 176.117 -0.464 0.000 1.023 192 I CA -0.593 60.664 61.300 -0.071 0.000 1.083 192 I CB 1.809 39.772 38.000 -0.062 0.000 1.245 192 I HN 0.523 nan 8.210 nan 0.000 0.434 193 C N 6.414 125.412 119.300 -0.505 0.000 2.223 193 C HA 0.298 4.757 4.460 -0.002 0.000 0.324 193 C C 0.544 175.278 174.990 -0.427 0.000 1.196 193 C CA -0.431 58.118 59.018 -0.782 0.000 1.628 193 C CB -0.480 26.916 27.740 -0.573 0.000 2.229 193 C HN 0.745 nan 8.230 nan 0.000 0.486 194 E N 3.968 123.927 120.200 -0.403 0.000 1.881 194 E HA 0.007 4.356 4.350 -0.002 0.000 0.264 194 E C -0.038 176.405 176.600 -0.262 0.000 1.243 194 E CA 0.155 56.410 56.400 -0.241 0.000 0.965 194 E CB 0.058 29.647 29.700 -0.184 0.000 1.055 194 E HN 0.605 nan 8.360 nan 0.000 0.412 195 N N 3.595 122.173 118.700 -0.204 0.000 2.555 195 N HA -0.020 4.719 4.740 -0.002 0.000 0.244 195 N C -0.580 174.874 175.510 -0.093 0.000 1.114 195 N CA -0.461 52.490 53.050 -0.164 0.000 0.963 195 N CB 0.173 38.675 38.487 0.026 0.000 1.276 195 N HN 0.249 nan 8.380 nan 0.000 0.510 196 N N 3.865 122.485 118.700 -0.134 0.000 2.558 196 N HA 0.156 4.895 4.740 -0.002 0.000 0.281 196 N C -0.524 174.869 175.510 -0.194 0.000 1.219 196 N CA -0.353 52.604 53.050 -0.155 0.000 0.942 196 N CB -0.132 38.237 38.487 -0.197 0.000 1.241 196 N HN 0.336 nan 8.380 nan 0.000 0.511 208 A N -0.279 122.582 122.820 0.068 0.000 2.357 208 A HA 0.728 5.047 4.320 -0.002 0.000 0.295 208 A C 0.745 178.344 177.584 0.026 0.000 1.121 208 A CA 0.621 52.701 52.037 0.073 0.000 0.742 208 A CB 1.084 20.174 19.000 0.149 0.000 1.181 208 A HN 1.869 nan 8.150 nan 0.000 0.454 209 A N 1.542 124.369 122.820 0.011 0.000 2.076 209 A HA 0.221 4.540 4.320 -0.002 0.000 0.220 209 A C 1.246 178.810 177.584 -0.034 0.000 1.160 209 A CA 1.906 53.937 52.037 -0.012 0.000 0.653 209 A CB -0.096 18.894 19.000 -0.016 0.000 0.801 209 A HN 1.517 nan 8.150 nan 0.000 0.455 210 S N -1.076 114.596 115.700 -0.048 0.000 2.733 210 S HA 0.393 4.862 4.470 -0.002 0.000 0.294 210 S C 0.295 174.774 174.600 -0.203 0.000 1.149 210 S CA 0.131 58.270 58.200 -0.101 0.000 1.034 210 S CB 1.138 64.282 63.200 -0.093 0.000 1.015 210 S HN 0.509 nan 8.310 nan 0.000 0.486 211 T N 0.345 114.724 114.554 -0.291 0.000 3.273 211 T HA 0.302 4.651 4.350 -0.002 0.000 0.254 211 T C -0.304 173.962 174.700 -0.724 0.000 1.002 211 T CA -0.339 61.387 62.100 -0.623 0.000 0.913 211 T CB -0.283 68.393 68.868 -0.320 0.000 1.056 211 T HN 0.429 nan 8.240 nan 0.000 0.576 212 D N 1.580 121.711 120.400 -0.448 0.000 2.639 212 D HA 0.221 4.860 4.640 -0.002 0.000 0.233 212 D C 0.318 176.486 176.300 -0.220 0.000 1.161 212 D CA -0.434 53.428 54.000 -0.230 0.000 1.003 212 D CB 0.089 40.764 40.800 -0.207 0.000 1.034 212 D HN 0.304 nan 8.370 nan 0.000 0.514 213 Y N 0.254 120.604 120.300 0.084 0.000 2.151 213 Y HA -0.301 4.248 4.550 -0.002 0.000 0.284 213 Y C 2.122 178.034 175.900 0.019 0.000 1.166 213 Y CA 1.040 59.173 58.100 0.054 0.000 1.163 213 Y CB -1.014 37.480 38.460 0.056 0.000 0.974 213 Y HN 0.446 nan 8.280 nan 0.000 0.511 214 Y N -0.478 119.822 120.300 0.000 0.000 2.632 214 Y HA 0.155 4.704 4.550 -0.002 0.000 0.301 214 Y C 1.048 176.800 175.900 -0.247 0.000 1.172 214 Y CA -0.166 57.887 58.100 -0.078 0.000 1.328 214 Y CB -0.790 37.642 38.460 -0.046 0.000 1.016 214 Y HN 0.022 nan 8.280 nan 0.000 0.529 215 K N -0.399 119.551 120.400 -0.750 0.000 2.450 215 K HA 0.191 4.510 4.320 -0.002 0.000 0.206 215 K C 1.520 177.773 176.600 -0.578 0.000 1.148 215 K CA -0.260 55.399 56.287 -1.047 0.000 1.014 215 K CB 0.403 32.187 32.500 -1.193 0.000 0.966 215 K HN 0.026 nan 8.250 nan 0.000 0.566 216 R N 0.755 121.065 120.500 -0.316 0.000 2.170 216 R HA -0.087 4.252 4.340 -0.002 0.000 0.242 216 R C 2.014 178.143 176.300 -0.286 0.000 1.145 216 R CA 1.404 57.432 56.100 -0.120 0.000 0.984 216 R CB -0.938 29.414 30.300 0.086 0.000 0.869 216 R HN 0.300 nan 8.270 nan 0.000 0.455 217 G N 0.681 109.117 108.800 -0.607 0.000 2.498 217 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.219 217 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.219 217 G C 0.570 175.007 174.900 -0.771 0.000 1.119 217 G CA 0.907 45.409 45.100 -0.997 0.000 0.766 217 G HN 0.321 nan 8.290 nan 0.000 0.552 218 D N -0.025 120.108 120.400 -0.445 0.000 4.520 218 D HA -0.294 4.345 4.640 -0.002 0.000 0.212 218 D C 1.532 177.781 176.300 -0.085 0.000 0.773 218 D CA 2.341 56.188 54.000 -0.255 0.000 1.822 218 D CB -1.661 38.949 40.800 -0.316 0.000 1.073 218 D HN 0.588 nan 8.370 nan 0.000 0.411 219 F N 0.732 120.704 119.950 0.038 0.000 2.698 219 F HA 0.439 4.966 4.527 -0.001 0.000 0.295 219 F C 1.333 177.146 175.800 0.022 0.000 1.124 219 F CA -0.437 57.578 58.000 0.025 0.000 1.426 219 F CB -0.335 38.674 39.000 0.016 0.000 1.120 219 F HN 0.016 nan 8.300 nan 0.000 0.583 220 I N 5.020 125.511 120.570 -0.131 0.000 2.452 220 I HA 0.164 4.333 4.170 -0.002 0.000 0.287 220 I C -1.946 174.181 176.117 0.016 0.000 1.079 220 I CA -1.974 59.317 61.300 -0.015 0.000 1.387 220 I CB 0.594 38.490 38.000 -0.172 0.000 1.404 220 I HN -0.162 nan 8.210 nan 0.000 0.522 221 P HA 0.168 nan 4.420 nan 0.000 0.269 221 P C -0.228 177.115 177.300 0.072 0.000 1.209 221 P CA 0.045 63.182 63.100 0.061 0.000 0.776 221 P CB 1.068 32.770 31.700 0.004 0.000 0.876 222 G N 1.306 110.208 108.800 0.170 0.000 2.677 222 G HA2 0.642 4.601 3.960 -0.002 0.000 0.291 222 G HA3 0.642 4.601 3.960 -0.002 0.000 0.291 222 G C -1.314 173.765 174.900 0.298 0.000 1.435 222 G CA -0.917 44.288 45.100 0.175 0.000 0.826 222 G HN 0.622 nan 8.290 nan 0.000 0.491 223 L N -1.794 119.563 121.223 0.223 0.000 2.333 223 L HA 0.937 5.276 4.340 -0.002 0.000 0.263 223 L C -0.452 176.363 176.870 -0.092 0.000 1.014 223 L CA -1.375 53.530 54.840 0.108 0.000 0.820 223 L CB 2.509 44.581 42.059 0.021 0.000 1.352 223 L HN 0.548 nan 8.230 nan 0.000 0.421 224 R N 1.540 121.815 120.500 -0.376 0.000 2.310 224 R HA 0.731 5.070 4.340 -0.002 0.000 0.324 224 R C -1.529 174.624 176.300 -0.246 0.000 0.955 224 R CA -0.424 55.401 56.100 -0.459 0.000 0.830 224 R CB 1.683 31.456 30.300 -0.879 0.000 1.154 224 R HN 0.669 nan 8.270 nan 0.000 0.458 225 V N 2.482 122.304 119.914 -0.154 0.000 2.769 225 V HA 0.226 4.345 4.120 -0.002 0.000 0.312 225 V C -0.296 175.748 176.094 -0.083 0.000 1.058 225 V CA -0.952 61.285 62.300 -0.104 0.000 0.952 225 V CB 1.844 33.627 31.823 -0.068 0.000 1.019 225 V HN 0.702 nan 8.190 nan 0.000 0.445 226 D N 2.278 122.637 120.400 -0.068 0.000 2.338 226 D HA 0.220 4.859 4.640 -0.002 0.000 0.255 226 D C 1.182 177.456 176.300 -0.044 0.000 1.237 226 D CA 0.388 54.358 54.000 -0.051 0.000 0.883 226 D CB 1.429 42.202 40.800 -0.045 0.000 1.087 226 D HN 0.690 nan 8.370 nan 0.000 0.485 227 G N 3.525 112.304 108.800 -0.035 0.000 2.679 227 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.212 227 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.212 227 G C 1.221 176.100 174.900 -0.034 0.000 1.137 227 G CA 0.216 45.295 45.100 -0.035 0.000 0.787 227 G HN 0.422 nan 8.290 nan 0.000 0.534 228 M N 0.496 120.079 119.600 -0.029 0.000 2.394 228 M HA 0.146 4.625 4.480 -0.002 0.000 0.266 228 M C 0.490 176.762 176.300 -0.048 0.000 1.098 228 M CA 0.105 55.387 55.300 -0.030 0.000 1.149 228 M CB -0.404 32.184 32.600 -0.020 0.000 1.369 228 M HN 0.037 nan 8.290 nan 0.000 0.450 229 D N 2.053 122.422 120.400 -0.052 0.000 2.453 229 D HA 0.066 4.705 4.640 -0.002 0.000 0.223 229 D C 0.972 177.225 176.300 -0.078 0.000 1.183 229 D CA -0.178 53.783 54.000 -0.064 0.000 0.933 229 D CB 0.500 41.267 40.800 -0.055 0.000 1.038 229 D HN 0.146 nan 8.370 nan 0.000 0.513 230 I N 3.607 124.121 120.570 -0.092 0.000 3.018 230 I HA -0.216 3.953 4.170 -0.002 0.000 0.277 230 I C 0.515 176.554 176.117 -0.130 0.000 1.293 230 I CA 1.411 62.636 61.300 -0.125 0.000 1.427 230 I CB -0.098 37.829 38.000 -0.121 0.000 1.091 230 I HN 0.517 nan 8.210 nan 0.000 0.500 231 L N -1.923 119.246 121.223 -0.090 0.000 2.515 231 L HA 0.016 4.355 4.340 -0.002 0.000 0.202 231 L C 2.391 179.239 176.870 -0.037 0.000 1.056 231 L CA 0.495 55.300 54.840 -0.058 0.000 0.847 231 L CB -0.556 41.470 42.059 -0.055 0.000 1.131 231 L HN 0.193 nan 8.230 nan 0.000 0.484 232 C N -0.054 119.222 119.300 -0.040 0.000 2.398 232 C HA -0.156 4.303 4.460 -0.002 0.000 0.276 232 C C 2.750 177.719 174.990 -0.035 0.000 1.222 232 C CA 0.692 59.689 59.018 -0.035 0.000 1.746 232 C CB -0.651 27.061 27.740 -0.045 0.000 2.039 232 C HN 0.319 nan 8.230 nan 0.000 0.470 233 V N 1.508 121.392 119.914 -0.049 0.000 2.214 233 V HA -0.284 3.836 4.120 -0.002 0.000 0.245 233 V C 2.589 178.658 176.094 -0.041 0.000 1.047 233 V CA 2.476 64.747 62.300 -0.048 0.000 0.998 233 V CB -0.940 30.841 31.823 -0.071 0.000 0.633 233 V HN 0.557 nan 8.190 nan 0.000 0.446 234 R N 0.127 120.581 120.500 -0.077 0.000 2.159 234 R HA -0.283 4.056 4.340 -0.002 0.000 0.252 234 R C 2.231 178.534 176.300 0.005 0.000 1.144 234 R CA 2.440 58.500 56.100 -0.066 0.000 0.961 234 R CB -0.480 29.762 30.300 -0.097 0.000 0.877 234 R HN 0.522 nan 8.270 nan 0.000 0.444 235 E N 0.278 120.487 120.200 0.015 0.000 2.005 235 E HA -0.194 4.155 4.350 -0.002 0.000 0.198 235 E C 2.009 178.659 176.600 0.082 0.000 1.010 235 E CA 1.532 57.961 56.400 0.048 0.000 0.825 235 E CB -0.817 28.898 29.700 0.025 0.000 0.769 235 E HN 0.486 nan 8.360 nan 0.000 0.456 236 A N 0.837 123.687 122.820 0.051 0.000 1.873 236 A HA -0.322 3.997 4.320 -0.002 0.000 0.219 236 A C 2.419 180.105 177.584 0.170 0.000 1.269 236 A CA 3.535 55.631 52.037 0.098 0.000 0.671 236 A CB -1.584 17.441 19.000 0.042 0.000 0.842 236 A HN 0.428 nan 8.150 nan 0.000 0.460 237 T N 0.063 114.674 114.554 0.096 0.000 2.427 237 T HA -0.339 4.010 4.350 -0.002 0.000 0.244 237 T C 1.886 176.653 174.700 0.113 0.000 1.325 237 T CA 1.894 64.046 62.100 0.087 0.000 1.173 237 T CB -0.568 68.329 68.868 0.047 0.000 0.859 237 T HN 0.540 nan 8.240 nan 0.000 0.415 238 R N 0.123 120.685 120.500 0.103 0.000 2.165 238 R HA -0.194 4.145 4.340 -0.002 0.000 0.254 238 R C 2.283 178.669 176.300 0.143 0.000 1.153 238 R CA 2.141 58.306 56.100 0.109 0.000 0.971 238 R CB -0.900 29.463 30.300 0.105 0.000 0.878 238 R HN 0.515 nan 8.270 nan 0.000 0.449 239 F N 0.984 120.963 119.950 0.049 0.000 2.134 239 F HA -0.165 4.361 4.527 -0.002 0.000 0.299 239 F C 2.314 178.166 175.800 0.087 0.000 1.097 239 F CA 1.410 59.449 58.000 0.064 0.000 1.264 239 F CB -0.276 38.752 39.000 0.045 0.000 1.001 239 F HN 0.002 nan 8.300 nan 0.000 0.479 240 A N 0.830 123.715 122.820 0.108 0.000 1.841 240 A HA -0.023 4.296 4.320 -0.002 0.000 0.214 240 A C 2.464 180.053 177.584 0.008 0.000 1.195 240 A CA 1.796 53.836 52.037 0.004 0.000 0.611 240 A CB -1.700 17.356 19.000 0.093 0.000 0.835 240 A HN 0.537 nan 8.150 nan 0.000 0.443 241 A N -0.057 122.787 122.820 0.042 0.000 1.927 241 A HA -0.035 4.285 4.320 -0.002 0.000 0.220 241 A C 2.516 180.115 177.584 0.025 0.000 1.185 241 A CA 2.839 54.902 52.037 0.043 0.000 0.639 241 A CB -1.177 17.853 19.000 0.050 0.000 0.820 241 A HN 1.191 nan 8.150 nan 0.000 0.451 242 A N -1.695 121.120 122.820 -0.008 0.000 1.877 242 A HA -0.099 4.220 4.320 -0.002 0.000 0.216 242 A C 2.133 179.684 177.584 -0.055 0.000 1.186 242 A CA 1.706 53.723 52.037 -0.033 0.000 0.620 242 A CB -0.961 18.013 19.000 -0.043 0.000 0.822 242 A HN 0.800 nan 8.150 nan 0.000 0.443 243 Y N 0.095 120.232 120.300 -0.271 0.000 2.102 243 Y HA -0.343 4.206 4.550 -0.001 0.000 0.280 243 Y C 2.564 178.394 175.900 -0.117 0.000 1.178 243 Y CA 1.772 59.724 58.100 -0.247 0.000 1.146 243 Y CB -0.826 37.413 38.460 -0.369 0.000 0.968 243 Y HN 0.366 nan 8.280 nan 0.000 0.504 244 C N 0.454 119.858 119.300 0.174 0.000 2.450 244 C HA -0.077 4.382 4.460 -0.002 0.000 0.279 244 C C 2.644 177.640 174.990 0.009 0.000 1.335 244 C CA 0.978 60.069 59.018 0.122 0.000 1.749 244 C CB -1.122 26.689 27.740 0.119 0.000 1.963 244 C HN 0.520 nan 8.230 nan 0.000 0.501 245 R N 0.727 121.222 120.500 -0.008 0.000 2.236 245 R HA -0.058 4.281 4.340 -0.002 0.000 0.208 245 R C 2.141 178.409 176.300 -0.053 0.000 1.036 245 R CA 1.330 57.420 56.100 -0.017 0.000 1.001 245 R CB -0.312 29.986 30.300 -0.003 0.000 0.896 245 R HN 0.621 nan 8.270 nan 0.000 0.464 246 S N -0.643 114.991 115.700 -0.110 0.000 2.607 246 S HA 0.053 4.523 4.470 -0.002 0.000 0.224 246 S C 1.420 175.938 174.600 -0.136 0.000 0.969 246 S CA 0.711 58.830 58.200 -0.136 0.000 0.927 246 S CB 0.360 63.444 63.200 -0.193 0.000 0.772 246 S HN 0.497 nan 8.310 nan 0.000 0.533 247 G N 1.510 110.239 108.800 -0.118 0.000 2.234 247 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.235 247 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.235 247 G C 0.844 175.675 174.900 -0.116 0.000 0.997 247 G CA 0.304 45.352 45.100 -0.087 0.000 0.623 247 G HN 0.470 nan 8.290 nan 0.000 0.514 248 K N 1.311 121.550 120.400 -0.268 0.000 2.519 248 K HA 0.275 4.594 4.320 -0.002 0.000 0.196 248 K C 1.654 178.199 176.600 -0.090 0.000 1.041 248 K CA 1.162 57.239 56.287 -0.351 0.000 0.954 248 K CB -0.239 31.660 32.500 -1.002 0.000 0.774 248 K HN 1.569 nan 8.250 nan 0.000 0.480 249 G N 1.280 110.095 108.800 0.025 0.000 2.472 249 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.205 249 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.205 249 G C -2.986 172.071 174.900 0.262 0.000 1.270 249 G CA -0.786 44.410 45.100 0.162 0.000 0.974 249 G HN -0.031 nan 8.290 nan 0.000 0.542 250 P HA 0.689 nan 4.420 nan 0.000 0.278 250 P C -0.464 176.985 177.300 0.248 0.000 1.266 250 P CA -0.369 62.876 63.100 0.242 0.000 0.807 250 P CB 1.768 33.672 31.700 0.340 0.000 1.094 251 I N -0.511 120.164 120.570 0.175 0.000 2.841 251 I HA 0.356 4.525 4.170 -0.002 0.000 0.298 251 I C -1.711 174.491 176.117 0.142 0.000 1.304 251 I CA -1.235 60.095 61.300 0.051 0.000 1.019 251 I CB 1.876 39.741 38.000 -0.225 0.000 1.282 251 I HN 0.065 nan 8.210 nan 0.000 0.432 252 L N 6.658 127.939 121.223 0.096 0.000 2.360 252 L HA 0.630 4.969 4.340 -0.002 0.000 0.271 252 L C -0.500 176.438 176.870 0.113 0.000 1.057 252 L CA -0.169 54.749 54.840 0.129 0.000 0.803 252 L CB 1.645 43.729 42.059 0.043 0.000 1.207 252 L HN 0.639 nan 8.230 nan 0.000 0.445 253 M N 2.856 122.521 119.600 0.108 0.000 2.224 253 M HA 0.340 4.819 4.480 -0.002 0.000 0.281 253 M C -1.313 175.006 176.300 0.033 0.000 1.025 253 M CA -0.392 54.950 55.300 0.071 0.000 0.954 253 M CB 1.629 34.261 32.600 0.053 0.000 1.639 253 M HN 0.598 nan 8.290 nan 0.000 0.461 254 E N 4.490 124.709 120.200 0.031 0.000 2.134 254 E HA 0.365 4.714 4.350 -0.002 0.000 0.278 254 E C -1.682 174.893 176.600 -0.042 0.000 0.959 254 E CA -0.714 55.689 56.400 0.006 0.000 0.783 254 E CB 1.101 30.860 29.700 0.097 0.000 1.095 254 E HN 0.595 nan 8.360 nan 0.000 0.399 255 L N 5.058 126.244 121.223 -0.061 0.000 2.270 255 L HA 0.194 4.533 4.340 -0.002 0.000 0.286 255 L C 0.007 176.849 176.870 -0.046 0.000 1.059 255 L CA 0.092 54.899 54.840 -0.054 0.000 0.839 255 L CB 1.021 43.050 42.059 -0.051 0.000 1.221 255 L HN 0.583 nan 8.230 nan 0.000 0.431 256 Q N 2.043 121.822 119.800 -0.034 0.000 2.281 256 Q HA 0.279 4.618 4.340 -0.002 0.000 0.267 256 Q C 0.320 176.318 176.000 -0.002 0.000 1.053 256 Q CA 0.251 56.048 55.803 -0.010 0.000 0.905 256 Q CB 1.159 29.890 28.738 -0.012 0.000 1.195 256 Q HN 0.656 nan 8.270 nan 0.000 0.398 257 T N 1.376 115.933 114.554 0.005 0.000 2.591 257 T HA 0.573 4.922 4.350 -0.002 0.000 0.274 257 T C -1.938 172.813 174.700 0.085 0.000 0.945 257 T CA -0.352 61.763 62.100 0.025 0.000 1.087 257 T CB 0.968 69.829 68.868 -0.013 0.000 1.416 257 T HN 0.514 nan 8.240 nan 0.000 0.514 281 V N 3.091 122.906 119.914 -0.165 0.000 2.404 281 V HA -0.455 3.664 4.120 -0.002 0.000 0.247 281 V C 2.659 178.644 176.094 -0.181 0.000 1.126 281 V CA 3.202 65.363 62.300 -0.231 0.000 1.096 281 V CB -1.299 30.236 31.823 -0.479 0.000 0.919 281 V HN 0.418 nan 8.190 nan 0.000 0.464 282 R N 0.004 120.408 120.500 -0.161 0.000 2.112 282 R HA -0.253 4.086 4.340 -0.002 0.000 0.242 282 R C 2.464 178.723 176.300 -0.069 0.000 1.137 282 R CA 2.425 58.466 56.100 -0.098 0.000 0.944 282 R CB -0.432 29.824 30.300 -0.073 0.000 0.857 282 R HN 0.734 nan 8.270 nan 0.000 0.435 283 S N 0.648 116.310 115.700 -0.063 0.000 2.378 283 S HA -0.230 4.239 4.470 -0.002 0.000 0.229 283 S C 1.804 176.378 174.600 -0.044 0.000 1.052 283 S CA 1.879 60.052 58.200 -0.046 0.000 1.084 283 S CB -0.305 62.870 63.200 -0.042 0.000 0.950 283 S HN 0.401 nan 8.310 nan 0.000 0.440 284 K N 1.132 121.500 120.400 -0.055 0.000 2.404 284 K HA 0.094 4.413 4.320 -0.002 0.000 0.194 284 K C -0.286 176.288 176.600 -0.044 0.000 1.023 284 K CA 0.559 56.819 56.287 -0.045 0.000 1.094 284 K CB 0.321 32.795 32.500 -0.044 0.000 0.841 284 K HN 0.442 nan 8.250 nan 0.000 0.523 285 S N 0.388 116.057 115.700 -0.051 0.000 3.436 285 S HA -0.039 4.430 4.470 -0.002 0.000 0.119 285 S C -1.298 173.274 174.600 -0.046 0.000 0.846 285 S CA -1.027 57.147 58.200 -0.042 0.000 0.817 285 S CB -0.594 62.584 63.200 -0.037 0.000 1.390 285 S HN 0.233 nan 8.310 nan 0.000 0.649 286 D N 3.039 123.413 120.400 -0.043 0.000 2.341 286 D HA 0.366 5.005 4.640 -0.002 0.000 0.245 286 D C -0.968 175.313 176.300 -0.032 0.000 1.106 286 D CA -1.706 52.271 54.000 -0.038 0.000 0.905 286 D CB 1.511 42.290 40.800 -0.036 0.000 1.202 286 D HN 0.256 nan 8.370 nan 0.000 0.426 287 P HA -0.044 nan 4.420 nan 0.000 0.220 287 P C 1.813 179.094 177.300 -0.032 0.000 1.152 287 P CA 0.781 63.857 63.100 -0.040 0.000 0.812 287 P CB 0.476 32.144 31.700 -0.052 0.000 0.792 288 I N -0.067 120.484 120.570 -0.033 0.000 2.233 288 I HA -0.158 4.011 4.170 -0.002 0.000 0.243 288 I C 2.756 178.915 176.117 0.071 0.000 1.093 288 I CA 1.236 62.529 61.300 -0.012 0.000 1.380 288 I CB -0.599 37.353 38.000 -0.081 0.000 1.067 288 I HN -0.087 nan 8.210 nan 0.000 0.413 289 M N 0.990 120.615 119.600 0.041 0.000 2.202 289 M HA -0.217 4.262 4.480 -0.002 0.000 0.262 289 M C 2.210 178.522 176.300 0.021 0.000 1.063 289 M CA 1.891 57.218 55.300 0.044 0.000 1.097 289 M CB -0.559 32.053 32.600 0.019 0.000 1.382 289 M HN 0.252 nan 8.290 nan 0.000 0.413 290 L N 0.649 121.871 121.223 -0.001 0.000 2.042 290 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 290 L C 2.563 179.407 176.870 -0.045 0.000 1.076 290 L CA 1.427 56.251 54.840 -0.027 0.000 0.749 290 L CB -0.771 41.264 42.059 -0.040 0.000 0.893 290 L HN 0.423 nan 8.230 nan 0.000 0.432 291 L N -0.252 120.961 121.223 -0.017 0.000 2.341 291 L HA -0.132 4.207 4.340 -0.002 0.000 0.214 291 L C 2.374 179.235 176.870 -0.015 0.000 1.115 291 L CA 1.420 56.241 54.840 -0.032 0.000 0.820 291 L CB -0.532 41.551 42.059 0.041 0.000 0.944 291 L HN 0.107 nan 8.230 nan 0.000 0.452 292 K N -0.534 119.886 120.400 0.034 0.000 1.991 292 K HA -0.160 4.160 4.320 -0.002 0.000 0.207 292 K C 1.619 178.189 176.600 -0.050 0.000 1.045 292 K CA 1.679 57.949 56.287 -0.028 0.000 0.937 292 K CB -0.177 32.350 32.500 0.045 0.000 0.720 292 K HN 0.247 nan 8.250 nan 0.000 0.438 293 D N 0.619 121.005 120.400 -0.023 0.000 2.158 293 D HA -0.180 4.459 4.640 -0.002 0.000 0.197 293 D C 2.097 178.391 176.300 -0.010 0.000 0.995 293 D CA 1.145 55.136 54.000 -0.016 0.000 0.846 293 D CB -0.097 40.699 40.800 -0.006 0.000 0.941 293 D HN 0.285 nan 8.370 nan 0.000 0.456 294 R N -0.152 120.323 120.500 -0.042 0.000 2.061 294 R HA -0.006 4.333 4.340 -0.002 0.000 0.230 294 R C 2.518 178.828 176.300 0.018 0.000 1.140 294 R CA 0.886 56.965 56.100 -0.035 0.000 0.940 294 R CB -0.225 29.886 30.300 -0.316 0.000 0.839 294 R HN 0.185 nan 8.270 nan 0.000 0.429 295 M N 0.332 119.894 119.600 -0.062 0.000 2.144 295 M HA -0.168 4.311 4.480 -0.002 0.000 0.260 295 M C 2.360 178.608 176.300 -0.087 0.000 1.067 295 M CA 1.503 56.755 55.300 -0.081 0.000 1.095 295 M CB -0.608 31.893 32.600 -0.164 0.000 1.365 295 M HN 0.044 nan 8.290 nan 0.000 0.406 296 V N 1.089 120.960 119.914 -0.072 0.000 2.231 296 V HA -0.252 3.867 4.120 -0.002 0.000 0.240 296 V C 1.859 177.950 176.094 -0.005 0.000 1.039 296 V CA 1.863 64.133 62.300 -0.049 0.000 0.998 296 V CB -0.882 30.917 31.823 -0.041 0.000 0.639 296 V HN 0.523 nan 8.190 nan 0.000 0.451 297 N N 0.626 119.337 118.700 0.018 0.000 2.503 297 N HA -0.142 4.597 4.740 -0.002 0.000 0.189 297 N C 1.319 176.857 175.510 0.046 0.000 1.048 297 N CA 1.301 54.372 53.050 0.035 0.000 0.905 297 N CB -0.072 38.442 38.487 0.045 0.000 0.951 297 N HN 0.562 nan 8.380 nan 0.000 0.446 298 S N -0.007 115.729 115.700 0.059 0.000 2.749 298 S HA 0.079 4.548 4.470 -0.002 0.000 0.246 298 S C 0.327 174.936 174.600 0.014 0.000 1.023 298 S CA -0.540 57.690 58.200 0.050 0.000 1.012 298 S CB -0.064 63.213 63.200 0.127 0.000 0.942 298 S HN 0.285 nan 8.310 nan 0.000 0.531 299 N N 0.762 119.463 118.700 0.002 0.000 2.716 299 N HA -0.163 4.577 4.740 -0.002 0.000 0.250 299 N C 0.204 175.632 175.510 -0.137 0.000 1.033 299 N CA 0.941 53.985 53.050 -0.010 0.000 0.727 299 N CB -1.799 36.734 38.487 0.076 0.000 0.950 299 N HN 0.676 nan 8.380 nan 0.000 0.541 300 L N -2.004 119.092 121.223 -0.212 0.000 2.513 300 L HA 0.465 4.804 4.340 -0.002 0.000 0.222 300 L C 1.011 177.457 176.870 -0.707 0.000 1.096 300 L CA 0.817 55.448 54.840 -0.350 0.000 0.857 300 L CB -0.086 41.902 42.059 -0.118 0.000 1.026 300 L HN 0.480 nan 8.230 nan 0.000 0.469 301 A N -1.056 121.363 122.820 -0.669 0.000 2.586 301 A HA 0.558 4.877 4.320 -0.002 0.000 0.290 301 A C -0.763 176.645 177.584 -0.294 0.000 1.086 301 A CA -0.410 51.206 52.037 -0.702 0.000 0.665 301 A CB 1.032 19.787 19.000 -0.409 0.000 1.279 301 A HN 0.003 nan 8.150 nan 0.000 0.423 302 S N -0.170 115.516 115.700 -0.024 0.000 2.578 302 S HA 0.464 4.933 4.470 -0.002 0.000 0.283 302 S C 0.873 175.454 174.600 -0.032 0.000 1.195 302 S CA 0.064 58.294 58.200 0.049 0.000 1.050 302 S CB 1.485 64.783 63.200 0.163 0.000 1.012 302 S HN 1.800 nan 8.310 nan 0.000 0.511 303 V N 1.480 121.378 119.914 -0.027 0.000 2.688 303 V HA -0.173 3.946 4.120 -0.002 0.000 0.256 303 V C 1.761 177.841 176.094 -0.023 0.000 1.084 303 V CA 2.183 64.460 62.300 -0.040 0.000 1.103 303 V CB -0.934 30.877 31.823 -0.020 0.000 0.688 303 V HN 0.944 nan 8.190 nan 0.000 0.480 304 E N -0.674 119.526 120.200 -0.001 0.000 2.318 304 E HA -0.037 4.312 4.350 -0.002 0.000 0.193 304 E C 2.110 178.715 176.600 0.009 0.000 0.998 304 E CA 0.543 56.947 56.400 0.007 0.000 0.859 304 E CB -0.052 29.657 29.700 0.014 0.000 0.812 304 E HN 0.645 nan 8.360 nan 0.000 0.492 305 E N 0.674 120.882 120.200 0.014 0.000 2.017 305 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 305 E C 1.978 178.561 176.600 -0.028 0.000 0.997 305 E CA 0.935 57.344 56.400 0.014 0.000 0.804 305 E CB -0.091 29.629 29.700 0.033 0.000 0.757 305 E HN 0.215 nan 8.360 nan 0.000 0.448 306 L N 0.723 121.884 121.223 -0.103 0.000 2.012 306 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 306 L C 2.566 179.421 176.870 -0.024 0.000 1.073 306 L CA 1.172 55.899 54.840 -0.189 0.000 0.748 306 L CB -0.397 41.422 42.059 -0.401 0.000 0.891 306 L HN 0.039 nan 8.230 nan 0.000 0.431 307 K N 0.323 120.717 120.400 -0.010 0.000 2.228 307 K HA -0.226 4.093 4.320 -0.002 0.000 0.205 307 K C 1.730 178.354 176.600 0.039 0.000 1.045 307 K CA 1.565 57.867 56.287 0.026 0.000 0.931 307 K CB 0.010 32.518 32.500 0.015 0.000 0.727 307 K HN 0.444 nan 8.250 nan 0.000 0.458 308 E N -1.157 119.063 120.200 0.034 0.000 2.389 308 E HA 0.077 4.426 4.350 -0.002 0.000 0.199 308 E C 1.625 178.257 176.600 0.053 0.000 0.978 308 E CA 0.324 56.746 56.400 0.037 0.000 0.912 308 E CB 0.187 29.904 29.700 0.027 0.000 0.907 308 E HN 0.289 nan 8.360 nan 0.000 0.494 309 I N 1.677 122.292 120.570 0.075 0.000 2.394 309 I HA -0.193 3.976 4.170 -0.002 0.000 0.251 309 I C 1.555 177.747 176.117 0.125 0.000 1.136 309 I CA 0.779 62.146 61.300 0.113 0.000 1.425 309 I CB -0.317 37.795 38.000 0.187 0.000 1.079 309 I HN -0.055 nan 8.210 nan 0.000 0.425 310 D N 1.440 121.929 120.400 0.148 0.000 2.104 310 D HA -0.148 4.491 4.640 -0.002 0.000 0.194 310 D C 2.465 178.793 176.300 0.046 0.000 0.994 310 D CA 1.266 55.326 54.000 0.100 0.000 0.830 310 D CB -0.422 40.440 40.800 0.103 0.000 0.959 310 D HN 0.173 nan 8.370 nan 0.000 0.452 311 V N 1.359 121.299 119.914 0.043 0.000 2.332 311 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 311 V C 2.205 178.310 176.094 0.018 0.000 1.055 311 V CA 1.810 64.125 62.300 0.026 0.000 1.038 311 V CB -0.443 31.394 31.823 0.024 0.000 0.651 311 V HN 0.256 nan 8.190 nan 0.000 0.450 312 E N -0.607 119.607 120.200 0.023 0.000 2.216 312 E HA -0.094 4.255 4.350 -0.002 0.000 0.192 312 E C 2.223 178.825 176.600 0.003 0.000 0.988 312 E CA 0.841 57.250 56.400 0.016 0.000 0.834 312 E CB -0.051 29.664 29.700 0.025 0.000 0.772 312 E HN 0.449 nan 8.360 nan 0.000 0.479 313 V N 1.574 121.487 119.914 -0.002 0.000 2.270 313 V HA -0.253 3.866 4.120 -0.002 0.000 0.245 313 V C 2.424 178.496 176.094 -0.036 0.000 1.043 313 V CA 1.805 64.085 62.300 -0.033 0.000 1.014 313 V CB -0.401 31.391 31.823 -0.053 0.000 0.645 313 V HN 0.130 nan 8.190 nan 0.000 0.447 314 R N 1.277 121.765 120.500 -0.020 0.000 2.113 314 R HA -0.241 4.098 4.340 -0.002 0.000 0.244 314 R C 2.163 178.454 176.300 -0.015 0.000 1.142 314 R CA 2.418 58.508 56.100 -0.018 0.000 0.953 314 R CB -0.730 29.567 30.300 -0.005 0.000 0.860 314 R HN 0.477 nan 8.270 nan 0.000 0.438 315 K N -0.064 120.331 120.400 -0.008 0.000 2.155 315 K HA -0.082 4.237 4.320 -0.002 0.000 0.203 315 K C 1.887 178.480 176.600 -0.012 0.000 1.052 315 K CA 1.485 57.769 56.287 -0.005 0.000 0.948 315 K CB -0.173 32.327 32.500 0.001 0.000 0.728 315 K HN 0.176 nan 8.250 nan 0.000 0.448 316 E N 0.562 120.750 120.200 -0.021 0.000 2.023 316 E HA -0.174 4.176 4.350 -0.002 0.000 0.196 316 E C 1.714 178.290 176.600 -0.039 0.000 1.003 316 E CA 1.683 58.064 56.400 -0.033 0.000 0.809 316 E CB -0.215 29.456 29.700 -0.048 0.000 0.755 316 E HN 0.216 nan 8.360 nan 0.000 0.449 317 I N 1.011 121.550 120.570 -0.051 0.000 2.099 317 I HA -0.228 3.941 4.170 -0.002 0.000 0.239 317 I C 2.302 178.410 176.117 -0.015 0.000 1.066 317 I CA 1.374 62.646 61.300 -0.046 0.000 1.324 317 I CB -1.501 36.464 38.000 -0.057 0.000 1.037 317 I HN 0.185 nan 8.210 nan 0.000 0.401 318 E N 1.057 121.252 120.200 -0.010 0.000 2.086 318 E HA -0.235 4.114 4.350 -0.002 0.000 0.200 318 E C 1.902 178.514 176.600 0.020 0.000 1.012 318 E CA 1.614 58.017 56.400 0.005 0.000 0.812 318 E CB -0.301 29.401 29.700 0.003 0.000 0.743 318 E HN 0.418 nan 8.360 nan 0.000 0.453 319 D N -1.196 119.213 120.400 0.015 0.000 2.234 319 D HA -0.026 4.613 4.640 -0.002 0.000 0.205 319 D C 1.611 177.943 176.300 0.053 0.000 0.962 319 D CA 1.040 55.057 54.000 0.029 0.000 0.855 319 D CB 0.055 40.860 40.800 0.008 0.000 0.951 319 D HN 0.226 nan 8.370 nan 0.000 0.500 320 A N 1.216 124.058 122.820 0.036 0.000 1.872 320 A HA 0.040 4.359 4.320 -0.002 0.000 0.214 320 A C 2.324 179.999 177.584 0.152 0.000 1.187 320 A CA 1.685 53.768 52.037 0.078 0.000 0.614 320 A CB -0.524 18.489 19.000 0.023 0.000 0.826 320 A HN 0.204 nan 8.150 nan 0.000 0.442 321 A N -0.107 122.761 122.820 0.080 0.000 1.933 321 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 321 A C 2.152 179.779 177.584 0.070 0.000 1.175 321 A CA 2.102 54.178 52.037 0.066 0.000 0.628 321 A CB -0.538 18.479 19.000 0.030 0.000 0.814 321 A HN 0.669 nan 8.150 nan 0.000 0.444 322 Q N -0.737 119.110 119.800 0.078 0.000 2.124 322 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 322 Q C 1.697 177.754 176.000 0.095 0.000 0.977 322 Q CA 2.302 58.146 55.803 0.069 0.000 0.850 322 Q CB -0.785 27.990 28.738 0.063 0.000 0.901 322 Q HN 0.616 nan 8.270 nan 0.000 0.429 323 F N 0.560 120.509 119.950 -0.002 0.000 2.146 323 F HA 0.047 4.573 4.527 -0.001 0.000 0.298 323 F C 2.010 177.811 175.800 0.002 0.000 1.096 323 F CA 1.610 59.611 58.000 0.001 0.000 1.275 323 F CB -0.664 38.338 39.000 0.003 0.000 1.008 323 F HN 0.180 nan 8.300 nan 0.000 0.480 324 A N -0.154 122.671 122.820 0.009 0.000 1.969 324 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 324 A C 2.141 179.632 177.584 -0.155 0.000 1.169 324 A CA 2.076 54.035 52.037 -0.130 0.000 0.635 324 A CB -1.522 17.505 19.000 0.046 0.000 0.810 324 A HN 0.541 nan 8.150 nan 0.000 0.445 325 T N -3.764 110.739 114.554 -0.086 0.000 3.067 325 T HA 0.431 4.780 4.350 -0.002 0.000 0.257 325 T C 1.447 176.093 174.700 -0.090 0.000 1.105 325 T CA 0.952 63.009 62.100 -0.071 0.000 1.104 325 T CB 0.173 69.023 68.868 -0.031 0.000 0.925 325 T HN 0.456 nan 8.240 nan 0.000 0.498 326 A N 0.728 123.477 122.820 -0.118 0.000 2.303 326 A HA 0.356 4.676 4.320 -0.002 0.000 0.217 326 A C 0.631 178.120 177.584 -0.158 0.000 1.205 326 A CA -0.246 51.729 52.037 -0.104 0.000 0.875 326 A CB -0.151 18.813 19.000 -0.059 0.000 0.910 326 A HN 0.454 nan 8.150 nan 0.000 0.501 327 D N 1.406 121.637 120.400 -0.282 0.000 2.345 327 D HA 0.339 4.978 4.640 -0.002 0.000 0.247 327 D C -2.196 173.989 176.300 -0.192 0.000 1.108 327 D CA -1.491 52.314 54.000 -0.325 0.000 0.894 327 D CB 1.202 41.610 40.800 -0.653 0.000 1.203 327 D HN 0.154 nan 8.370 nan 0.000 0.430 328 P HA 0.085 nan 4.420 nan 0.000 0.274 328 P C -0.478 176.775 177.300 -0.077 0.000 1.246 328 P CA -0.349 62.700 63.100 -0.084 0.000 0.795 328 P CB 0.752 32.417 31.700 -0.058 0.000 1.006 329 E N 1.094 121.259 120.200 -0.058 0.000 2.391 329 E HA 0.157 4.506 4.350 -0.002 0.000 0.255 329 E C -1.847 174.726 176.600 -0.045 0.000 1.187 329 E CA -1.421 54.949 56.400 -0.049 0.000 0.941 329 E CB -0.605 29.069 29.700 -0.043 0.000 1.010 329 E HN 0.436 nan 8.360 nan 0.000 0.458 330 P HA 0.095 nan 4.420 nan 0.000 0.272 330 P C -2.460 174.804 177.300 -0.061 0.000 1.230 330 P CA -1.264 61.807 63.100 -0.048 0.000 0.788 330 P CB -0.488 31.183 31.700 -0.048 0.000 0.949 331 P HA 0.066 nan 4.420 nan 0.000 0.271 331 P C 0.960 178.199 177.300 -0.102 0.000 1.226 331 P CA -0.208 62.846 63.100 -0.077 0.000 0.765 331 P CB 0.710 32.355 31.700 -0.090 0.000 0.835 332 L N 4.234 125.420 121.223 -0.060 0.000 2.129 332 L HA -0.216 4.123 4.340 -0.002 0.000 0.212 332 L C 2.061 178.911 176.870 -0.034 0.000 1.087 332 L CA 1.851 56.667 54.840 -0.041 0.000 0.757 332 L CB -0.780 41.301 42.059 0.036 0.000 0.896 332 L HN 0.428 nan 8.230 nan 0.000 0.434 333 E N -1.156 119.023 120.200 -0.034 0.000 2.515 333 E HA -0.186 4.163 4.350 -0.002 0.000 0.201 333 E C 1.130 177.566 176.600 -0.274 0.000 1.071 333 E CA 0.885 57.271 56.400 -0.023 0.000 0.880 333 E CB -0.244 29.437 29.700 -0.031 0.000 0.828 333 E HN 0.647 nan 8.360 nan 0.000 0.540 334 E N 0.495 120.442 120.200 -0.422 0.000 2.501 334 E HA 0.123 4.472 4.350 -0.002 0.000 0.200 334 E C 1.445 177.761 176.600 -0.473 0.000 1.016 334 E CA -0.256 55.653 56.400 -0.819 0.000 0.921 334 E CB 0.283 29.514 29.700 -0.782 0.000 1.034 334 E HN 0.284 nan 8.360 nan 0.000 0.468 335 L N 0.041 121.026 121.223 -0.396 0.000 2.127 335 L HA -0.067 4.272 4.340 -0.002 0.000 0.211 335 L C 1.764 178.422 176.870 -0.354 0.000 1.089 335 L CA 1.602 56.180 54.840 -0.437 0.000 0.757 335 L CB -0.010 41.591 42.059 -0.762 0.000 0.899 335 L HN 0.171 nan 8.230 nan 0.000 0.434 336 G N -1.805 106.839 108.800 -0.260 0.000 3.042 336 G HA2 -0.037 3.923 3.960 -0.002 0.000 0.212 336 G HA3 -0.037 3.923 3.960 -0.002 0.000 0.212 336 G C -0.145 174.761 174.900 0.011 0.000 1.166 336 G CA -0.377 44.656 45.100 -0.113 0.000 0.767 336 G HN 0.195 nan 8.290 nan 0.000 0.546 337 Y N 0.995 121.153 120.300 -0.237 0.000 2.319 337 Y HA 0.306 4.855 4.550 -0.001 0.000 0.328 337 Y C 0.978 176.709 175.900 -0.281 0.000 1.133 337 Y CA -0.885 56.993 58.100 -0.371 0.000 1.265 337 Y CB 0.430 38.616 38.460 -0.456 0.000 1.218 337 Y HN 0.389 nan 8.280 nan 0.000 0.508 338 H N 2.074 121.151 119.070 0.012 0.000 3.011 338 H HA -0.163 4.392 4.556 -0.002 0.000 0.279 338 H C 0.751 176.068 175.328 -0.019 0.000 1.286 338 H CA 0.709 56.760 56.048 0.005 0.000 1.135 338 H CB -1.683 28.098 29.762 0.030 0.000 1.309 338 H HN 0.701 nan 8.280 nan 0.000 0.393 339 I N -0.961 119.605 120.570 -0.007 0.000 2.494 339 I HA -0.072 4.097 4.170 -0.002 0.000 0.250 339 I C 0.520 176.567 176.117 -0.117 0.000 1.112 339 I CA 1.101 62.323 61.300 -0.130 0.000 1.438 339 I CB 0.113 37.950 38.000 -0.272 0.000 1.111 339 I HN -0.016 nan 8.210 nan 0.000 0.431 340 Y N -0.395 120.008 120.300 0.172 0.000 2.562 340 Y HA 0.490 5.039 4.550 -0.001 0.000 0.343 340 Y C 0.323 176.278 175.900 0.092 0.000 1.025 340 Y CA -2.020 56.140 58.100 0.101 0.000 1.082 340 Y CB 1.335 39.835 38.460 0.066 0.000 1.264 340 Y HN -0.247 nan 8.280 nan 0.000 0.478 341 S N 0.052 115.894 115.700 0.237 0.000 2.608 341 S HA 0.481 4.950 4.470 -0.002 0.000 0.291 341 S C 0.466 175.131 174.600 0.109 0.000 1.146 341 S CA 0.239 58.525 58.200 0.143 0.000 1.043 341 S CB 0.881 64.137 63.200 0.093 0.000 1.037 341 S HN 0.801 nan 8.310 nan 0.000 0.520 342 S N 1.467 117.216 115.700 0.082 0.000 3.445 342 S HA -0.121 4.348 4.470 -0.002 0.000 0.319 342 S C -0.650 173.981 174.600 0.051 0.000 1.209 342 S CA 1.316 59.548 58.200 0.054 0.000 0.934 342 S CB -1.320 61.900 63.200 0.032 0.000 0.999 342 S HN 0.825 nan 8.310 nan 0.000 0.582 343 D N 0.991 121.444 120.400 0.088 0.000 2.342 343 D HA 0.471 5.110 4.640 -0.002 0.000 0.243 343 D C -2.197 174.165 176.300 0.103 0.000 1.019 343 D CA -1.326 52.727 54.000 0.087 0.000 0.864 343 D CB 1.303 42.178 40.800 0.125 0.000 1.315 343 D HN 0.044 nan 8.370 nan 0.000 0.468 344 P HA 0.135 nan 4.420 nan 0.000 0.268 344 P C -2.410 174.988 177.300 0.164 0.000 1.208 344 P CA -0.839 62.313 63.100 0.087 0.000 0.777 344 P CB -0.608 31.131 31.700 0.064 0.000 0.875 345 P HA 0.159 nan 4.420 nan 0.000 0.269 345 P C -0.736 176.689 177.300 0.208 0.000 1.209 345 P CA 0.354 63.507 63.100 0.088 0.000 0.776 345 P CB 0.215 31.892 31.700 -0.037 0.000 0.876 346 F N -1.681 118.265 119.950 -0.006 0.000 2.754 346 F HA 0.655 5.181 4.527 -0.001 0.000 0.320 346 F C -0.841 174.971 175.800 0.020 0.000 1.156 346 F CA -1.409 56.601 58.000 0.016 0.000 0.950 346 F CB 0.957 39.980 39.000 0.040 0.000 1.388 346 F HN 0.174 nan 8.300 nan 0.000 0.485 347 E N 0.751 120.982 120.200 0.051 0.000 2.202 347 E HA 0.667 5.016 4.350 -0.002 0.000 0.272 347 E C -1.500 175.106 176.600 0.010 0.000 0.951 347 E CA -1.231 55.131 56.400 -0.063 0.000 0.813 347 E CB 2.785 32.497 29.700 0.020 0.000 1.151 347 E HN 0.462 nan 8.360 nan 0.000 0.398 348 V N 2.382 122.279 119.914 -0.029 0.000 2.555 348 V HA 0.327 4.446 4.120 -0.002 0.000 0.302 348 V C -0.010 176.156 176.094 0.119 0.000 1.038 348 V CA -0.870 61.473 62.300 0.072 0.000 0.887 348 V CB 1.667 33.506 31.823 0.027 0.000 0.991 348 V HN 0.613 nan 8.190 nan 0.000 0.434 349 R N 2.575 123.137 120.500 0.103 0.000 2.543 349 R HA 0.528 4.867 4.340 -0.002 0.000 0.277 349 R C 0.511 176.901 176.300 0.150 0.000 1.074 349 R CA 0.464 56.607 56.100 0.073 0.000 1.076 349 R CB 0.893 31.208 30.300 0.026 0.000 0.993 349 R HN 0.883 nan 8.270 nan 0.000 0.459 350 G N 1.299 110.190 108.800 0.152 0.000 3.134 350 G HA2 0.348 4.307 3.960 -0.002 0.000 0.158 350 G HA3 0.348 4.307 3.960 -0.002 0.000 0.158 350 G C 0.428 175.420 174.900 0.153 0.000 1.334 350 G CA 0.048 45.324 45.100 0.295 0.000 1.001 350 G HN 0.695 nan 8.290 nan 0.000 0.600 351 A N -0.521 122.390 122.820 0.152 0.000 2.067 351 A HA 0.207 4.526 4.320 -0.002 0.000 0.219 351 A C 1.026 178.656 177.584 0.077 0.000 1.158 351 A CA 1.877 53.975 52.037 0.103 0.000 0.661 351 A CB -0.731 18.331 19.000 0.103 0.000 0.801 351 A HN 0.823 nan 8.150 nan 0.000 0.452 352 N N -2.767 115.974 118.700 0.068 0.000 3.039 352 N HA 0.142 4.881 4.740 -0.002 0.000 0.257 352 N C 0.216 175.663 175.510 -0.105 0.000 1.497 352 N CA -0.118 52.954 53.050 0.037 0.000 0.861 352 N CB -0.015 38.594 38.487 0.203 0.000 1.479 352 N HN 0.069 nan 8.380 nan 0.000 0.547 353 Q N -0.811 118.739 119.800 -0.417 0.000 2.436 353 Q HA -0.023 4.316 4.340 -0.002 0.000 0.209 353 Q C -0.259 175.399 176.000 -0.571 0.000 0.965 353 Q CA 0.914 56.370 55.803 -0.578 0.000 0.910 353 Q CB -0.086 28.178 28.738 -0.789 0.000 0.980 353 Q HN 0.729 nan 8.270 nan 0.000 0.491 354 W N 1.013 122.291 121.300 -0.037 0.000 3.197 354 W HA 0.354 5.013 4.660 -0.001 0.000 0.274 354 W C 0.352 176.812 176.519 -0.099 0.000 1.297 354 W CA -0.524 56.788 57.345 -0.056 0.000 1.662 354 W CB 0.372 29.805 29.460 -0.045 0.000 1.106 354 W HN -0.023 nan 8.180 nan 0.000 0.663 355 I N 2.197 122.794 120.570 0.044 0.000 2.301 355 I HA 0.108 4.277 4.170 -0.002 0.000 0.292 355 I C 0.174 176.144 176.117 -0.245 0.000 1.046 355 I CA 0.297 61.510 61.300 -0.145 0.000 1.282 355 I CB 0.377 38.296 38.000 -0.135 0.000 1.409 355 I HN -0.396 nan 8.210 nan 0.000 0.484 356 K N 6.149 126.366 120.400 -0.305 0.000 2.207 356 K HA 0.619 4.938 4.320 -0.002 0.000 0.255 356 K C -1.247 175.110 176.600 -0.405 0.000 0.941 356 K CA -0.630 55.510 56.287 -0.245 0.000 0.825 356 K CB 2.076 34.507 32.500 -0.115 0.000 1.119 356 K HN 0.224 nan 8.250 nan 0.000 0.430 357 F N 1.526 121.452 119.950 -0.041 0.000 2.495 357 F HA 0.328 4.854 4.527 -0.002 0.000 0.327 357 F C 0.471 176.218 175.800 -0.088 0.000 1.103 357 F CA -0.858 57.109 58.000 -0.055 0.000 0.949 357 F CB 1.558 40.521 39.000 -0.062 0.000 1.142 357 F HN 0.183 nan 8.300 nan 0.000 0.457 358 K N 1.712 122.192 120.400 0.134 0.000 2.368 358 K HA 0.254 4.573 4.320 -0.002 0.000 0.282 358 K C -0.362 176.238 176.600 0.000 0.000 1.035 358 K CA 0.076 56.382 56.287 0.032 0.000 0.973 358 K CB 0.845 33.395 32.500 0.084 0.000 0.957 358 K HN 0.628 nan 8.250 nan 0.000 0.474 359 S N 4.322 119.810 115.700 -0.353 0.000 2.594 359 S HA 0.345 4.814 4.470 -0.002 0.000 0.322 359 S C -0.759 173.501 174.600 -0.567 0.000 1.085 359 S CA -0.836 57.035 58.200 -0.550 0.000 1.116 359 S CB 0.381 62.861 63.200 -1.200 0.000 0.979 359 S HN 0.424 nan 8.310 nan 0.000 0.465 360 V N 2.848 122.333 119.914 -0.716 0.000 2.769 360 V HA 0.745 4.864 4.120 -0.002 0.000 0.312 360 V C 0.587 176.369 176.094 -0.520 0.000 1.058 360 V CA -0.775 61.170 62.300 -0.591 0.000 0.952 360 V CB 1.258 32.642 31.823 -0.732 0.000 1.019 360 V HN 0.711 nan 8.190 nan 0.000 0.445 361 S N 0.000 115.568 115.700 -0.220 0.000 2.498 361 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 361 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 361 S CB 0.000 63.226 63.200 0.043 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517