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 2xsx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAMQKIFARE ILDSRGNPTV EVDLHTAKGR FRAAVPSGAS TGIYEALELR DATA SEQUENCE DGDKGRYLGK GVLKAVENIN STLGPALLQK KLSVADQEKV DKFMIELDGT DATA SEQUENCE ENKSKFGANA ILGVSLAVCK AGAAEKGVPL YRHIADLAGN PDLILPVPAF DATA SEQUENCE NVINGGSHAG NKLAMQEFMI LPVGASSFKE AMRIGAEVYH HLKGVIKAKY DATA SEQUENCE GKDATNVGDE GGFAPNILEN NEALELLKTA IQAAGYPDKV VIGMDVAASE DATA SEQUENCE FYRNGKYDLD FKSPDDPARH ITGEKLGELY KSFIKNYPVV SIEDPFDQDD DATA SEQUENCE WATWTSFLSG VNIQIVGDDL TVTNPKRIAQ AVEKKACNCL LLKVNQIGSV DATA SEQUENCE TESIQACKLA QSNGWGVMVS HRSGETEDTF IADLVVGLCT GQIKTGAPCR DATA SEQUENCE SERLAKYNQL MRIEEALGDK AIFAGRKFRN PKAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 A N 1.883 124.690 122.820 -0.023 0.000 2.363 2 A HA 0.793 5.122 4.320 0.014 0.000 0.270 2 A C 0.189 177.772 177.584 -0.002 0.000 1.121 2 A CA -0.363 51.664 52.037 -0.017 0.000 0.800 2 A CB -0.131 18.863 19.000 -0.010 0.000 1.052 2 A HN 0.838 nan 8.150 nan 0.000 0.493 3 M N 2.447 122.044 119.600 -0.005 0.000 2.146 3 M HA 0.195 4.683 4.480 0.014 0.000 0.357 3 M C 0.633 176.952 176.300 0.032 0.000 1.261 3 M CA 0.112 55.423 55.300 0.019 0.000 1.106 3 M CB 1.098 33.699 32.600 0.002 0.000 1.612 3 M HN 0.877 nan 8.290 nan 0.000 0.470 4 Q N 1.496 121.336 119.800 0.067 0.000 2.387 4 Q HA 0.206 4.555 4.340 0.014 0.000 0.212 4 Q C 0.194 176.226 176.000 0.054 0.000 0.925 4 Q CA 0.633 56.468 55.803 0.053 0.000 0.901 4 Q CB 0.923 29.697 28.738 0.061 0.000 1.020 4 Q HN 0.555 nan 8.270 nan 0.000 0.545 5 K N 0.523 120.986 120.400 0.106 0.000 2.523 5 K HA 0.489 4.817 4.320 0.014 0.000 0.257 5 K C -1.892 174.823 176.600 0.191 0.000 0.932 5 K CA -0.372 55.980 56.287 0.107 0.000 0.812 5 K CB 1.683 34.186 32.500 0.005 0.000 1.326 5 K HN -0.036 nan 8.250 nan 0.000 0.433 6 I N 3.979 124.647 120.570 0.163 0.000 2.499 6 I HA 0.458 4.637 4.170 0.014 0.000 0.288 6 I C -1.319 174.932 176.117 0.224 0.000 1.048 6 I CA -0.896 60.506 61.300 0.169 0.000 1.062 6 I CB 1.698 39.745 38.000 0.078 0.000 1.238 6 I HN 0.547 nan 8.210 nan 0.000 0.426 7 F N 5.949 125.940 119.950 0.068 0.000 2.574 7 F HA 0.799 5.333 4.527 0.013 0.000 0.313 7 F C -0.849 174.970 175.800 0.032 0.000 1.130 7 F CA -0.387 57.641 58.000 0.047 0.000 0.936 7 F CB 1.470 40.509 39.000 0.064 0.000 1.219 7 F HN 0.456 nan 8.300 nan 0.000 0.445 8 A N 6.349 128.732 122.820 -0.729 0.000 2.340 8 A HA 0.952 5.280 4.320 0.014 0.000 0.331 8 A C -1.007 176.167 177.584 -0.683 0.000 1.140 8 A CA -0.783 50.953 52.037 -0.502 0.000 0.801 8 A CB 1.375 20.190 19.000 -0.308 0.000 1.234 8 A HN 0.946 nan 8.150 nan 0.000 0.469 9 R N 0.697 121.035 120.500 -0.271 0.000 2.817 9 R HA 0.671 5.019 4.340 0.014 0.000 0.268 9 R C -1.001 175.253 176.300 -0.077 0.000 1.027 9 R CA -0.773 55.249 56.100 -0.130 0.000 0.928 9 R CB 1.306 31.646 30.300 0.066 0.000 1.228 9 R HN 0.631 nan 8.270 nan 0.000 0.469 10 E N 2.027 122.199 120.200 -0.046 0.000 2.174 10 E HA 0.376 4.735 4.350 0.014 0.000 0.282 10 E C -0.555 176.024 176.600 -0.035 0.000 0.992 10 E CA -0.816 55.550 56.400 -0.056 0.000 0.803 10 E CB 0.979 30.643 29.700 -0.060 0.000 1.090 10 E HN 0.502 nan 8.360 nan 0.000 0.396 11 I N 0.776 121.314 120.570 -0.052 0.000 3.170 11 I HA 0.495 4.673 4.170 0.014 0.000 0.312 11 I C -1.058 175.014 176.117 -0.075 0.000 1.085 11 I CA -1.311 59.968 61.300 -0.036 0.000 0.999 11 I CB 1.441 39.434 38.000 -0.013 0.000 1.233 11 I HN 0.354 nan 8.210 nan 0.000 0.467 12 L N 2.411 123.605 121.223 -0.047 0.000 2.309 12 L HA 0.384 4.732 4.340 0.014 0.000 0.282 12 L C -0.421 176.427 176.870 -0.036 0.000 1.036 12 L CA -0.738 54.067 54.840 -0.059 0.000 0.806 12 L CB 1.269 43.322 42.059 -0.010 0.000 1.220 12 L HN 0.744 nan 8.230 nan 0.000 0.429 13 D N 0.739 121.111 120.400 -0.048 0.000 2.414 13 D HA -0.013 4.635 4.640 0.014 0.000 0.251 13 D C 1.106 177.398 176.300 -0.014 0.000 1.252 13 D CA -0.242 53.739 54.000 -0.031 0.000 0.999 13 D CB 0.825 41.599 40.800 -0.043 0.000 1.093 13 D HN 0.494 nan 8.370 nan 0.000 0.515 14 S N -0.569 115.126 115.700 -0.010 0.000 2.500 14 S HA -0.139 4.339 4.470 0.014 0.000 0.239 14 S C 1.271 175.873 174.600 0.003 0.000 0.989 14 S CA 0.406 58.606 58.200 0.001 0.000 0.951 14 S CB -0.397 62.804 63.200 0.002 0.000 0.759 14 S HN 0.545 nan 8.310 nan 0.000 0.523 15 R N 0.421 120.918 120.500 -0.005 0.000 2.393 15 R HA 0.323 4.671 4.340 0.014 0.000 0.244 15 R C 1.264 177.575 176.300 0.018 0.000 0.920 15 R CA 0.319 56.421 56.100 0.003 0.000 1.076 15 R CB 0.132 30.425 30.300 -0.012 0.000 1.119 15 R HN 0.522 nan 8.270 nan 0.000 0.524 16 G N 1.584 110.397 108.800 0.021 0.000 2.136 16 G HA2 -0.229 3.739 3.960 0.014 0.000 0.242 16 G HA3 -0.229 3.739 3.960 0.014 0.000 0.242 16 G C -0.395 174.531 174.900 0.044 0.000 0.989 16 G CA -0.279 44.850 45.100 0.047 0.000 0.682 16 G HN 0.271 nan 8.290 nan 0.000 0.522 17 N N 0.852 119.541 118.700 -0.018 0.000 2.405 17 N HA 0.533 5.281 4.740 0.014 0.000 0.299 17 N C -2.750 172.647 175.510 -0.188 0.000 1.075 17 N CA -1.534 51.469 53.050 -0.079 0.000 0.884 17 N CB 1.743 40.201 38.487 -0.048 0.000 1.194 17 N HN -0.009 nan 8.380 nan 0.000 0.491 18 P HA 0.114 nan 4.420 nan 0.000 0.269 18 P C -0.143 177.046 177.300 -0.184 0.000 1.209 18 P CA 0.253 63.143 63.100 -0.350 0.000 0.776 18 P CB 0.720 32.129 31.700 -0.484 0.000 0.876 19 T N 0.687 115.156 114.554 -0.141 0.000 2.762 19 T HA 0.387 4.745 4.350 0.014 0.000 0.301 19 T C -1.200 173.451 174.700 -0.082 0.000 1.299 19 T CA -0.590 61.453 62.100 -0.096 0.000 1.005 19 T CB 0.718 69.543 68.868 -0.072 0.000 1.377 19 T HN -0.049 nan 8.240 nan 0.000 0.504 20 V N 2.557 122.430 119.914 -0.069 0.000 2.546 20 V HA 0.529 4.657 4.120 0.014 0.000 0.284 20 V C 0.239 176.300 176.094 -0.054 0.000 1.050 20 V CA -0.211 62.049 62.300 -0.067 0.000 0.981 20 V CB 1.190 32.973 31.823 -0.066 0.000 0.990 20 V HN 0.823 nan 8.190 nan 0.000 0.474 21 E N 3.493 123.664 120.200 -0.049 0.000 2.248 21 E HA 0.685 5.043 4.350 0.014 0.000 0.267 21 E C -1.919 174.666 176.600 -0.025 0.000 0.877 21 E CA -0.550 55.834 56.400 -0.025 0.000 0.759 21 E CB 2.348 32.047 29.700 -0.000 0.000 1.182 21 E HN 0.444 nan 8.360 nan 0.000 0.418 22 V N 3.284 123.193 119.914 -0.008 0.000 2.604 22 V HA 0.343 4.471 4.120 0.014 0.000 0.305 22 V C -1.006 175.122 176.094 0.056 0.000 1.043 22 V CA -0.956 61.350 62.300 0.009 0.000 0.888 22 V CB 2.004 33.818 31.823 -0.015 0.000 0.995 22 V HN 0.695 nan 8.190 nan 0.000 0.429 23 D N 3.632 124.101 120.400 0.116 0.000 2.303 23 D HA 0.576 5.224 4.640 0.014 0.000 0.236 23 D C -0.726 175.646 176.300 0.121 0.000 1.068 23 D CA -0.162 53.896 54.000 0.097 0.000 0.830 23 D CB 2.153 43.050 40.800 0.162 0.000 1.109 23 D HN 0.375 nan 8.370 nan 0.000 0.496 24 L N 3.377 124.639 121.223 0.065 0.000 2.333 24 L HA 0.351 4.699 4.340 0.014 0.000 0.280 24 L C -1.048 175.872 176.870 0.083 0.000 1.004 24 L CA -0.395 54.521 54.840 0.126 0.000 0.820 24 L CB 1.176 43.303 42.059 0.112 0.000 1.247 24 L HN 0.351 nan 8.230 nan 0.000 0.416 25 H N 3.326 122.485 119.070 0.149 0.000 2.457 25 H HA 0.607 5.172 4.556 0.013 0.000 0.335 25 H C -0.373 175.041 175.328 0.143 0.000 1.115 25 H CA -0.132 56.001 56.048 0.142 0.000 1.219 25 H CB 1.768 31.569 29.762 0.065 0.000 1.471 25 H HN 0.790 nan 8.280 nan 0.000 0.491 26 T N -1.782 112.946 114.554 0.289 0.000 2.742 26 T HA 0.486 4.845 4.350 0.014 0.000 0.282 26 T C 1.309 176.109 174.700 0.166 0.000 1.025 26 T CA -0.302 61.914 62.100 0.194 0.000 1.020 26 T CB 1.260 70.221 68.868 0.154 0.000 1.317 26 T HN 0.469 nan 8.240 nan 0.000 0.538 27 A N 0.165 123.049 122.820 0.107 0.000 2.076 27 A HA 0.012 4.340 4.320 0.014 0.000 0.220 27 A C 2.021 179.658 177.584 0.089 0.000 1.160 27 A CA 1.081 53.165 52.037 0.077 0.000 0.653 27 A CB -0.794 18.234 19.000 0.046 0.000 0.801 27 A HN 0.738 nan 8.150 nan 0.000 0.455 28 K N -0.985 119.502 120.400 0.145 0.000 2.444 28 K HA 0.282 4.610 4.320 0.014 0.000 0.193 28 K C 0.897 177.554 176.600 0.096 0.000 1.024 28 K CA 0.629 57.013 56.287 0.161 0.000 1.077 28 K CB 0.049 32.704 32.500 0.260 0.000 0.833 28 K HN 0.613 nan 8.250 nan 0.000 0.517 29 G N 1.448 110.286 108.800 0.064 0.000 2.318 29 G HA2 -0.144 3.824 3.960 0.014 0.000 0.367 29 G HA3 -0.144 3.824 3.960 0.014 0.000 0.367 29 G C -1.571 173.141 174.900 -0.313 0.000 1.260 29 G CA -0.921 44.090 45.100 -0.147 0.000 1.055 29 G HN 0.168 nan 8.290 nan 0.000 0.484 30 R N -0.419 119.747 120.500 -0.557 0.000 2.346 30 R HA 0.679 5.027 4.340 0.014 0.000 0.311 30 R C -1.240 174.558 176.300 -0.835 0.000 0.983 30 R CA -0.592 55.106 56.100 -0.671 0.000 0.880 30 R CB 0.375 30.355 30.300 -0.534 0.000 1.100 30 R HN 0.308 nan 8.270 nan 0.000 0.453 31 F N 3.658 123.488 119.950 -0.201 0.000 2.460 31 F HA 0.439 4.975 4.527 0.014 0.000 0.341 31 F C 0.308 176.062 175.800 -0.077 0.000 1.130 31 F CA -0.687 57.257 58.000 -0.094 0.000 0.962 31 F CB 1.599 40.565 39.000 -0.057 0.000 1.171 31 F HN 0.325 nan 8.300 nan 0.000 0.436 32 R N 2.523 123.067 120.500 0.073 0.000 2.494 32 R HA 0.914 5.262 4.340 0.014 0.000 0.305 32 R C -1.498 174.842 176.300 0.067 0.000 0.959 32 R CA -0.567 55.560 56.100 0.044 0.000 0.864 32 R CB 1.473 31.776 30.300 0.005 0.000 1.159 32 R HN 0.790 nan 8.270 nan 0.000 0.446 33 A N 2.560 125.406 122.820 0.043 0.000 2.515 33 A HA 0.834 5.162 4.320 0.014 0.000 0.298 33 A C -1.615 175.964 177.584 -0.007 0.000 1.059 33 A CA -0.566 51.483 52.037 0.020 0.000 0.698 33 A CB 1.971 20.958 19.000 -0.022 0.000 1.289 33 A HN 0.821 nan 8.150 nan 0.000 0.404 34 A N 0.626 123.439 122.820 -0.012 0.000 2.413 34 A HA 0.756 5.084 4.320 0.014 0.000 0.307 34 A C -0.934 176.626 177.584 -0.039 0.000 1.087 34 A CA -0.517 51.506 52.037 -0.023 0.000 0.750 34 A CB 1.400 20.396 19.000 -0.008 0.000 1.296 34 A HN 1.316 nan 8.150 nan 0.000 0.423 35 V N 3.585 123.471 119.914 -0.046 0.000 2.427 35 V HA 0.463 4.591 4.120 0.014 0.000 0.286 35 V C -1.858 174.213 176.094 -0.039 0.000 1.034 35 V CA -1.211 61.058 62.300 -0.051 0.000 0.893 35 V CB 1.351 33.140 31.823 -0.056 0.000 0.982 35 V HN 0.890 nan 8.190 nan 0.000 0.452 36 P HA 0.420 nan 4.420 nan 0.000 0.293 36 P C -0.694 176.584 177.300 -0.036 0.000 1.304 36 P CA -0.482 62.601 63.100 -0.028 0.000 0.767 36 P CB 1.456 33.148 31.700 -0.014 0.000 1.247 37 S N -2.246 113.428 115.700 -0.043 0.000 2.556 37 S HA 0.640 5.118 4.470 0.014 0.000 0.280 37 S C -0.715 173.851 174.600 -0.058 0.000 1.141 37 S CA -0.301 57.872 58.200 -0.045 0.000 0.883 37 S CB 0.537 63.710 63.200 -0.045 0.000 1.103 37 S HN 0.782 nan 8.310 nan 0.000 0.453 38 G N 1.485 110.254 108.800 -0.052 0.000 3.086 38 G HA2 0.802 4.770 3.960 0.014 0.000 0.282 38 G HA3 0.802 4.770 3.960 0.014 0.000 0.282 38 G C -0.170 174.701 174.900 -0.048 0.000 1.343 38 G CA -0.142 44.917 45.100 -0.067 0.000 0.895 38 G HN 1.255 nan 8.290 nan 0.000 0.557 39 A N -0.350 122.440 122.820 -0.050 0.000 2.448 39 A HA 0.580 4.908 4.320 0.014 0.000 0.239 39 A C 0.744 178.334 177.584 0.010 0.000 1.080 39 A CA 0.272 52.302 52.037 -0.011 0.000 0.779 39 A CB -0.043 18.970 19.000 0.021 0.000 1.026 39 A HN 0.782 nan 8.150 nan 0.000 0.499 40 S N -0.580 115.133 115.700 0.021 0.000 2.616 40 S HA 0.574 5.052 4.470 0.014 0.000 0.277 40 S C 0.822 175.437 174.600 0.025 0.000 1.234 40 S CA 0.182 58.393 58.200 0.017 0.000 1.028 40 S CB 1.196 64.404 63.200 0.012 0.000 0.988 40 S HN 0.978 nan 8.310 nan 0.000 0.522 41 T N -1.989 112.577 114.554 0.020 0.000 3.407 41 T HA 0.511 4.869 4.350 0.014 0.000 0.308 41 T C 0.969 175.660 174.700 -0.016 0.000 0.919 41 T CA 0.102 62.214 62.100 0.020 0.000 0.960 41 T CB -0.078 68.822 68.868 0.053 0.000 1.193 41 T HN 1.114 nan 8.240 nan 0.000 0.568 42 G N 2.953 111.734 108.800 -0.032 0.000 3.031 42 G HA2 -0.320 3.648 3.960 0.014 0.000 0.289 42 G HA3 -0.320 3.648 3.960 0.014 0.000 0.289 42 G C 0.787 175.603 174.900 -0.140 0.000 1.393 42 G CA 0.120 45.172 45.100 -0.080 0.000 1.010 42 G HN 0.332 nan 8.290 nan 0.000 0.579 43 I N 0.858 121.247 120.570 -0.301 0.000 2.423 43 I HA -0.080 4.098 4.170 0.014 0.000 0.254 43 I C 2.239 178.133 176.117 -0.370 0.000 1.151 43 I CA 1.984 63.012 61.300 -0.454 0.000 1.421 43 I CB -0.765 36.748 38.000 -0.812 0.000 1.079 43 I HN 0.488 nan 8.210 nan 0.000 0.431 44 Y N 0.467 120.774 120.300 0.013 0.000 2.481 44 Y HA 0.218 4.776 4.550 0.013 0.000 0.247 44 Y C 1.152 177.058 175.900 0.010 0.000 1.151 44 Y CA -0.846 57.263 58.100 0.015 0.000 1.238 44 Y CB 0.045 38.519 38.460 0.024 0.000 1.179 44 Y HN 0.267 nan 8.280 nan 0.000 0.524 45 E N 0.244 120.509 120.200 0.107 0.000 2.320 45 E HA 0.748 5.107 4.350 0.014 0.000 0.264 45 E C -0.647 175.974 176.600 0.034 0.000 0.923 45 E CA -1.347 55.096 56.400 0.072 0.000 0.796 45 E CB 2.089 31.826 29.700 0.062 0.000 1.262 45 E HN -0.034 nan 8.360 nan 0.000 0.428 46 A N 1.656 124.492 122.820 0.026 0.000 2.498 46 A HA 0.207 4.535 4.320 0.014 0.000 0.239 46 A C -0.172 177.414 177.584 0.003 0.000 1.068 46 A CA -0.396 51.647 52.037 0.011 0.000 0.766 46 A CB -0.021 18.985 19.000 0.010 0.000 1.003 46 A HN 0.595 nan 8.150 nan 0.000 0.497 47 L N 2.181 123.401 121.223 -0.005 0.000 2.278 47 L HA 0.242 4.590 4.340 0.014 0.000 0.287 47 L C 0.736 177.603 176.870 -0.006 0.000 1.072 47 L CA -0.260 54.574 54.840 -0.009 0.000 0.819 47 L CB 0.569 42.617 42.059 -0.017 0.000 1.176 47 L HN 0.841 nan 8.230 nan 0.000 0.435 48 E N 4.613 124.808 120.200 -0.007 0.000 2.366 48 E HA 0.045 4.404 4.350 0.014 0.000 0.266 48 E C -1.035 175.560 176.600 -0.008 0.000 1.015 48 E CA -0.612 55.782 56.400 -0.009 0.000 0.906 48 E CB 0.944 30.636 29.700 -0.013 0.000 0.979 48 E HN 0.544 nan 8.360 nan 0.000 0.443 49 L N 6.079 127.300 121.223 -0.005 0.000 2.260 49 L HA 0.319 4.667 4.340 0.014 0.000 0.289 49 L C -0.693 176.172 176.870 -0.008 0.000 1.057 49 L CA -0.086 54.753 54.840 -0.003 0.000 0.811 49 L CB 0.643 42.707 42.059 0.008 0.000 1.184 49 L HN 0.505 nan 8.230 nan 0.000 0.429 50 R N 3.148 123.644 120.500 -0.007 0.000 2.732 50 R HA 0.301 4.649 4.340 0.014 0.000 0.278 50 R C 0.124 176.425 176.300 0.002 0.000 0.976 50 R CA -0.735 55.361 56.100 -0.006 0.000 0.963 50 R CB 1.411 31.709 30.300 -0.004 0.000 1.150 50 R HN 0.584 nan 8.270 nan 0.000 0.478 51 D N 0.583 120.987 120.400 0.007 0.000 2.149 51 D HA -0.007 4.641 4.640 0.014 0.000 0.201 51 D C 1.042 177.353 176.300 0.018 0.000 0.972 51 D CA 1.526 55.535 54.000 0.015 0.000 0.835 51 D CB 0.067 40.881 40.800 0.024 0.000 0.966 51 D HN 0.910 nan 8.370 nan 0.000 0.476 52 G N 1.405 110.218 108.800 0.021 0.000 2.179 52 G HA2 -0.274 3.694 3.960 0.014 0.000 0.257 52 G HA3 -0.274 3.694 3.960 0.014 0.000 0.257 52 G C -0.086 174.829 174.900 0.025 0.000 1.010 52 G CA 0.359 45.472 45.100 0.021 0.000 0.736 52 G HN 0.353 nan 8.290 nan 0.000 0.513 53 D N 0.449 120.869 120.400 0.033 0.000 2.374 53 D HA 0.292 4.940 4.640 0.014 0.000 0.240 53 D C 1.636 177.959 176.300 0.037 0.000 1.229 53 D CA -0.374 53.645 54.000 0.033 0.000 0.895 53 D CB 0.258 41.081 40.800 0.039 0.000 1.046 53 D HN 0.395 nan 8.370 nan 0.000 0.498 54 K N 1.968 122.385 120.400 0.028 0.000 2.280 54 K HA -0.066 4.262 4.320 0.014 0.000 0.202 54 K C 1.685 178.299 176.600 0.023 0.000 1.047 54 K CA 0.935 57.238 56.287 0.027 0.000 0.942 54 K CB 0.222 32.735 32.500 0.020 0.000 0.739 54 K HN 0.425 nan 8.250 nan 0.000 0.457 55 G N 1.082 109.892 108.800 0.018 0.000 2.777 55 G HA2 -0.117 3.851 3.960 0.014 0.000 0.211 55 G HA3 -0.117 3.851 3.960 0.014 0.000 0.211 55 G C 0.402 175.299 174.900 -0.005 0.000 1.149 55 G CA -0.274 44.828 45.100 0.004 0.000 0.785 55 G HN 0.118 nan 8.290 nan 0.000 0.536 56 R N -0.943 119.570 120.500 0.023 0.000 2.388 56 R HA 0.376 4.725 4.340 0.014 0.000 0.314 56 R C -0.576 175.805 176.300 0.136 0.000 0.959 56 R CA -0.870 55.248 56.100 0.030 0.000 0.851 56 R CB 0.182 30.523 30.300 0.070 0.000 1.168 56 R HN 0.230 nan 8.270 nan 0.000 0.472 57 Y N 4.807 125.111 120.300 0.007 0.000 3.491 57 Y HA -0.302 4.255 4.550 0.012 0.000 0.215 57 Y C 0.220 176.124 175.900 0.007 0.000 1.219 57 Y CA 0.765 58.869 58.100 0.007 0.000 1.485 57 Y CB -1.119 37.344 38.460 0.006 0.000 1.450 57 Y HN 0.779 nan 8.280 nan 0.000 0.603 58 L N -1.105 120.184 121.223 0.110 0.000 3.737 58 L HA -0.319 4.029 4.340 0.014 0.000 0.418 58 L C 1.350 178.263 176.870 0.072 0.000 1.216 58 L CA 1.558 56.442 54.840 0.074 0.000 0.915 58 L CB -1.613 40.486 42.059 0.067 0.000 1.834 58 L HN 0.857 nan 8.230 nan 0.000 0.943 59 G N -1.644 107.204 108.800 0.079 0.000 2.176 59 G HA2 -0.335 3.634 3.960 0.014 0.000 0.253 59 G HA3 -0.335 3.634 3.960 0.014 0.000 0.253 59 G C 0.768 175.701 174.900 0.054 0.000 0.979 59 G CA 0.444 45.579 45.100 0.058 0.000 0.641 59 G HN 0.480 nan 8.290 nan 0.000 0.530 60 K N 0.720 121.164 120.400 0.073 0.000 2.437 60 K HA 0.364 4.692 4.320 0.014 0.000 0.205 60 K C 1.545 178.133 176.600 -0.019 0.000 1.026 60 K CA 0.117 56.419 56.287 0.025 0.000 1.153 60 K CB 0.734 33.245 32.500 0.017 0.000 0.863 60 K HN 0.396 nan 8.250 nan 0.000 0.502 61 G N 0.877 109.692 108.800 0.024 0.000 2.614 61 G HA2 0.138 4.106 3.960 0.014 0.000 0.239 61 G HA3 0.138 4.106 3.960 0.014 0.000 0.239 61 G C 0.570 175.445 174.900 -0.042 0.000 1.240 61 G CA -0.336 44.753 45.100 -0.018 0.000 0.842 61 G HN 0.128 nan 8.290 nan 0.000 0.584 62 V N 0.165 120.039 119.914 -0.067 0.000 2.915 62 V HA 0.309 4.437 4.120 0.014 0.000 0.364 62 V C 1.609 177.678 176.094 -0.042 0.000 1.354 62 V CA -0.183 62.085 62.300 -0.053 0.000 1.213 62 V CB -0.498 31.283 31.823 -0.070 0.000 1.268 62 V HN 0.621 nan 8.190 nan 0.000 0.557 63 L N -0.293 120.917 121.223 -0.022 0.000 2.079 63 L HA -0.119 4.229 4.340 0.014 0.000 0.210 63 L C 2.672 179.531 176.870 -0.017 0.000 1.081 63 L CA 2.070 56.901 54.840 -0.016 0.000 0.752 63 L CB -0.543 41.521 42.059 0.008 0.000 0.896 63 L HN 0.358 nan 8.230 nan 0.000 0.433 64 K N 0.036 120.432 120.400 -0.007 0.000 2.057 64 K HA -0.089 4.239 4.320 0.014 0.000 0.206 64 K C 2.306 178.907 176.600 0.001 0.000 1.050 64 K CA 1.246 57.534 56.287 0.003 0.000 0.935 64 K CB -0.253 32.254 32.500 0.011 0.000 0.715 64 K HN 0.266 nan 8.250 nan 0.000 0.439 65 A N 1.163 123.979 122.820 -0.008 0.000 1.902 65 A HA -0.125 4.203 4.320 0.014 0.000 0.217 65 A C 2.390 179.947 177.584 -0.045 0.000 1.181 65 A CA 1.407 53.437 52.037 -0.010 0.000 0.623 65 A CB -0.711 18.278 19.000 -0.019 0.000 0.818 65 A HN 0.063 nan 8.150 nan 0.000 0.443 66 V N 0.111 119.984 119.914 -0.068 0.000 2.295 66 V HA -0.250 3.878 4.120 0.014 0.000 0.246 66 V C 2.634 178.654 176.094 -0.123 0.000 1.049 66 V CA 2.482 64.712 62.300 -0.117 0.000 1.024 66 V CB -0.701 31.045 31.823 -0.128 0.000 0.648 66 V HN 0.744 nan 8.190 nan 0.000 0.447 67 E N 0.806 120.960 120.200 -0.076 0.000 2.106 67 E HA -0.189 4.169 4.350 0.014 0.000 0.192 67 E C 1.950 178.523 176.600 -0.046 0.000 0.984 67 E CA 1.397 57.763 56.400 -0.057 0.000 0.806 67 E CB -0.371 29.316 29.700 -0.022 0.000 0.750 67 E HN 0.564 nan 8.360 nan 0.000 0.458 68 N N 0.282 118.968 118.700 -0.024 0.000 2.104 68 N HA -0.157 4.591 4.740 0.014 0.000 0.190 68 N C 1.874 177.296 175.510 -0.147 0.000 1.024 68 N CA 1.493 54.534 53.050 -0.016 0.000 0.853 68 N CB -0.271 38.271 38.487 0.090 0.000 1.008 68 N HN 0.315 nan 8.380 nan 0.000 0.424 69 I N 1.020 121.500 120.570 -0.151 0.000 2.142 69 I HA -0.235 3.943 4.170 0.014 0.000 0.240 69 I C 1.715 177.746 176.117 -0.143 0.000 1.078 69 I CA 0.960 62.153 61.300 -0.178 0.000 1.343 69 I CB -0.243 37.661 38.000 -0.159 0.000 1.046 69 I HN 0.098 nan 8.210 nan 0.000 0.405 70 N N 0.315 118.934 118.700 -0.135 0.000 2.244 70 N HA -0.133 4.615 4.740 0.014 0.000 0.183 70 N C 2.017 177.501 175.510 -0.044 0.000 1.016 70 N CA 1.812 54.802 53.050 -0.099 0.000 0.866 70 N CB -0.189 38.217 38.487 -0.136 0.000 0.980 70 N HN 0.398 nan 8.380 nan 0.000 0.430 71 S N -1.685 113.989 115.700 -0.044 0.000 2.475 71 S HA 0.135 4.613 4.470 0.014 0.000 0.224 71 S C 1.606 176.197 174.600 -0.015 0.000 1.042 71 S CA 0.758 58.950 58.200 -0.014 0.000 0.935 71 S CB 0.265 63.465 63.200 0.001 0.000 0.801 71 S HN 0.131 nan 8.310 nan 0.000 0.509 72 T N 1.236 115.758 114.554 -0.054 0.000 3.321 72 T HA 0.322 4.681 4.350 0.014 0.000 0.251 72 T C 1.323 175.928 174.700 -0.158 0.000 0.999 72 T CA 0.386 62.454 62.100 -0.054 0.000 1.186 72 T CB -0.679 68.208 68.868 0.033 0.000 1.163 72 T HN 0.178 nan 8.240 nan 0.000 0.399 73 L N 2.103 123.095 121.223 -0.384 0.000 2.027 73 L HA 0.231 4.579 4.340 0.014 0.000 0.206 73 L C 2.384 179.157 176.870 -0.161 0.000 1.074 73 L CA 2.354 56.913 54.840 -0.468 0.000 0.745 73 L CB -1.199 40.407 42.059 -0.755 0.000 0.898 73 L HN 0.363 nan 8.230 nan 0.000 0.433 74 G N -0.393 108.332 108.800 -0.126 0.000 2.480 74 G HA2 -0.198 3.770 3.960 0.014 0.000 0.216 74 G HA3 -0.198 3.770 3.960 0.014 0.000 0.216 74 G C -0.607 174.288 174.900 -0.010 0.000 1.200 74 G CA 0.919 45.990 45.100 -0.047 0.000 0.782 74 G HN 0.380 nan 8.290 nan 0.000 0.554 75 P HA -0.028 nan 4.420 nan 0.000 0.216 75 P C 2.121 179.438 177.300 0.028 0.000 1.150 75 P CA 1.900 65.007 63.100 0.011 0.000 0.837 75 P CB -0.134 31.574 31.700 0.013 0.000 0.786 76 A N -0.628 122.227 122.820 0.058 0.000 1.898 76 A HA -0.169 4.159 4.320 0.014 0.000 0.216 76 A C 2.116 179.784 177.584 0.141 0.000 1.181 76 A CA 1.440 53.569 52.037 0.153 0.000 0.620 76 A CB -1.617 17.519 19.000 0.227 0.000 0.819 76 A HN 0.162 nan 8.150 nan 0.000 0.442 77 L N -0.112 121.186 121.223 0.125 0.000 2.027 77 L HA -0.071 4.278 4.340 0.014 0.000 0.206 77 L C 2.272 179.053 176.870 -0.148 0.000 1.074 77 L CA 1.646 56.452 54.840 -0.056 0.000 0.745 77 L CB -0.636 41.453 42.059 0.049 0.000 0.898 77 L HN 0.395 nan 8.230 nan 0.000 0.433 78 L N -0.696 120.492 121.223 -0.059 0.000 2.012 78 L HA -0.277 4.071 4.340 0.014 0.000 0.210 78 L C 2.702 179.530 176.870 -0.071 0.000 1.073 78 L CA 1.870 56.678 54.840 -0.053 0.000 0.748 78 L CB -0.705 41.345 42.059 -0.015 0.000 0.891 78 L HN 0.466 nan 8.230 nan 0.000 0.431 79 Q N 0.320 120.085 119.800 -0.057 0.000 2.234 79 Q HA -0.265 4.084 4.340 0.014 0.000 0.206 79 Q C 2.014 177.956 176.000 -0.097 0.000 0.980 79 Q CA 1.476 57.249 55.803 -0.051 0.000 0.869 79 Q CB 0.114 28.846 28.738 -0.011 0.000 0.912 79 Q HN 0.123 nan 8.270 nan 0.000 0.436 80 K N 0.901 121.184 120.400 -0.195 0.000 2.439 80 K HA -0.058 4.270 4.320 0.014 0.000 0.197 80 K C -0.327 176.150 176.600 -0.204 0.000 1.041 80 K CA 0.518 56.635 56.287 -0.282 0.000 0.970 80 K CB 0.189 32.278 32.500 -0.684 0.000 0.773 80 K HN 0.076 nan 8.250 nan 0.000 0.479 81 K N 0.418 120.726 120.400 -0.154 0.000 3.451 81 K HA -0.186 4.142 4.320 0.014 0.000 0.273 81 K C -0.997 175.538 176.600 -0.108 0.000 0.944 81 K CA 0.504 56.728 56.287 -0.104 0.000 0.734 81 K CB -1.644 30.814 32.500 -0.071 0.000 1.437 81 K HN 0.158 nan 8.250 nan 0.000 0.454 82 L N 0.111 121.254 121.223 -0.133 0.000 2.343 82 L HA 0.311 4.659 4.340 0.014 0.000 0.275 82 L C 0.977 177.803 176.870 -0.073 0.000 1.056 82 L CA -0.828 53.946 54.840 -0.110 0.000 0.804 82 L CB 1.694 43.669 42.059 -0.140 0.000 1.203 82 L HN 0.237 nan 8.230 nan 0.000 0.440 83 S N 0.922 116.589 115.700 -0.054 0.000 2.533 83 S HA 0.024 4.502 4.470 0.014 0.000 0.282 83 S C 0.933 175.507 174.600 -0.044 0.000 1.304 83 S CA -0.480 57.693 58.200 -0.045 0.000 1.063 83 S CB 1.133 64.313 63.200 -0.034 0.000 0.881 83 S HN 0.475 nan 8.310 nan 0.000 0.493 84 V N 5.415 125.294 119.914 -0.058 0.000 2.759 84 V HA -0.043 4.085 4.120 0.014 0.000 0.256 84 V C 2.321 178.381 176.094 -0.057 0.000 1.080 84 V CA 2.305 64.564 62.300 -0.070 0.000 1.101 84 V CB -0.949 30.808 31.823 -0.110 0.000 0.698 84 V HN 1.001 nan 8.190 nan 0.000 0.477 85 A N -1.038 121.748 122.820 -0.056 0.000 2.119 85 A HA -0.074 4.254 4.320 0.014 0.000 0.217 85 A C 1.453 179.085 177.584 0.080 0.000 1.153 85 A CA 1.027 53.060 52.037 -0.006 0.000 0.692 85 A CB -0.273 18.703 19.000 -0.040 0.000 0.799 85 A HN 0.526 nan 8.150 nan 0.000 0.458 86 D N -0.127 120.293 120.400 0.033 0.000 2.563 86 D HA 0.224 4.872 4.640 0.014 0.000 0.222 86 D C 1.150 177.472 176.300 0.036 0.000 1.145 86 D CA -0.093 53.926 54.000 0.032 0.000 1.001 86 D CB 0.642 41.448 40.800 0.010 0.000 1.049 86 D HN 0.316 nan 8.370 nan 0.000 0.515 87 Q N 1.799 121.630 119.800 0.053 0.000 2.096 87 Q HA -0.189 4.159 4.340 0.014 0.000 0.204 87 Q C 1.434 177.451 176.000 0.028 0.000 0.982 87 Q CA 1.690 57.518 55.803 0.041 0.000 0.850 87 Q CB 0.172 28.922 28.738 0.020 0.000 0.901 87 Q HN 0.491 nan 8.270 nan 0.000 0.422 88 E N -0.405 119.806 120.200 0.019 0.000 2.051 88 E HA -0.173 4.185 4.350 0.014 0.000 0.192 88 E C 1.937 178.559 176.600 0.036 0.000 0.991 88 E CA 1.218 57.630 56.400 0.019 0.000 0.799 88 E CB 0.020 29.725 29.700 0.009 0.000 0.748 88 E HN 0.271 nan 8.360 nan 0.000 0.449 89 K N 0.241 120.663 120.400 0.037 0.000 2.097 89 K HA -0.083 4.245 4.320 0.014 0.000 0.205 89 K C 2.165 178.817 176.600 0.086 0.000 1.050 89 K CA 0.814 57.133 56.287 0.053 0.000 0.938 89 K CB 0.020 32.537 32.500 0.028 0.000 0.718 89 K HN 0.025 nan 8.250 nan 0.000 0.442 90 V N 2.081 122.034 119.914 0.065 0.000 2.307 90 V HA -0.241 3.888 4.120 0.014 0.000 0.245 90 V C 1.729 177.909 176.094 0.144 0.000 1.045 90 V CA 1.887 64.242 62.300 0.092 0.000 1.024 90 V CB -0.361 31.489 31.823 0.045 0.000 0.651 90 V HN 0.258 nan 8.190 nan 0.000 0.449 91 D N -0.214 120.239 120.400 0.088 0.000 2.117 91 D HA -0.169 4.479 4.640 0.014 0.000 0.198 91 D C 2.161 178.507 176.300 0.077 0.000 0.982 91 D CA 1.316 55.358 54.000 0.070 0.000 0.828 91 D CB -0.204 40.618 40.800 0.037 0.000 0.967 91 D HN 0.401 nan 8.370 nan 0.000 0.464 92 K N -0.099 120.350 120.400 0.082 0.000 2.063 92 K HA -0.189 4.139 4.320 0.014 0.000 0.208 92 K C 2.158 178.814 176.600 0.094 0.000 1.048 92 K CA 0.900 57.230 56.287 0.072 0.000 0.928 92 K CB -0.302 32.240 32.500 0.070 0.000 0.713 92 K HN 0.056 nan 8.250 nan 0.000 0.442 93 F N 1.417 121.376 119.950 0.015 0.000 2.102 93 F HA -0.178 4.357 4.527 0.013 0.000 0.298 93 F C 1.993 177.818 175.800 0.042 0.000 1.105 93 F CA 1.681 59.695 58.000 0.023 0.000 1.239 93 F CB -0.153 38.856 39.000 0.014 0.000 0.991 93 F HN -0.002 nan 8.300 nan 0.000 0.474 94 M N -0.250 119.348 119.600 -0.004 0.000 2.175 94 M HA -0.157 4.331 4.480 0.014 0.000 0.264 94 M C 2.286 178.556 176.300 -0.050 0.000 1.063 94 M CA 1.621 56.880 55.300 -0.069 0.000 1.119 94 M CB -0.590 32.048 32.600 0.064 0.000 1.377 94 M HN 0.210 nan 8.290 nan 0.000 0.415 95 I N 0.279 120.833 120.570 -0.026 0.000 2.226 95 I HA -0.269 3.909 4.170 0.014 0.000 0.245 95 I C 2.174 178.254 176.117 -0.063 0.000 1.100 95 I CA 1.464 62.751 61.300 -0.022 0.000 1.374 95 I CB -0.306 37.690 38.000 -0.008 0.000 1.057 95 I HN 0.335 nan 8.210 nan 0.000 0.413 96 E N 0.237 120.376 120.200 -0.103 0.000 2.107 96 E HA -0.200 4.158 4.350 0.014 0.000 0.191 96 E C 2.082 178.583 176.600 -0.166 0.000 0.982 96 E CA 0.752 57.083 56.400 -0.116 0.000 0.809 96 E CB -0.064 29.581 29.700 -0.091 0.000 0.756 96 E HN 0.272 nan 8.360 nan 0.000 0.459 97 L N 1.966 123.027 121.223 -0.270 0.000 2.046 97 L HA -0.196 4.152 4.340 0.014 0.000 0.208 97 L C 2.038 178.856 176.870 -0.087 0.000 1.077 97 L CA 1.842 56.560 54.840 -0.204 0.000 0.747 97 L CB -0.371 41.499 42.059 -0.314 0.000 0.896 97 L HN 0.105 nan 8.230 nan 0.000 0.432 98 D N -0.797 119.566 120.400 -0.061 0.000 2.084 98 D HA -0.160 4.488 4.640 0.014 0.000 0.194 98 D C 1.674 177.820 176.300 -0.257 0.000 0.990 98 D CA 1.595 55.407 54.000 -0.314 0.000 0.826 98 D CB 0.046 40.772 40.800 -0.124 0.000 0.971 98 D HN 0.499 nan 8.370 nan 0.000 0.453 99 G N 0.355 109.066 108.800 -0.149 0.000 2.184 99 G HA2 -0.267 3.701 3.960 0.014 0.000 0.264 99 G HA3 -0.267 3.701 3.960 0.014 0.000 0.264 99 G C 0.584 175.422 174.900 -0.103 0.000 0.975 99 G CA 1.253 46.282 45.100 -0.118 0.000 0.642 99 G HN 0.750 nan 8.290 nan 0.000 0.536 100 T N -2.598 111.890 114.554 -0.110 0.000 2.943 100 T HA 0.670 5.029 4.350 0.014 0.000 0.284 100 T C 1.134 175.799 174.700 -0.057 0.000 1.015 100 T CA 0.220 62.270 62.100 -0.085 0.000 1.042 100 T CB 1.793 70.603 68.868 -0.097 0.000 1.055 100 T HN 0.204 nan 8.240 nan 0.000 0.500 101 E N 1.275 121.450 120.200 -0.042 0.000 2.208 101 E HA -0.099 4.259 4.350 0.014 0.000 0.193 101 E C 0.937 177.527 176.600 -0.017 0.000 0.988 101 E CA 0.945 57.330 56.400 -0.024 0.000 0.828 101 E CB -0.125 29.566 29.700 -0.015 0.000 0.763 101 E HN 0.789 nan 8.360 nan 0.000 0.478 102 N N 0.448 119.133 118.700 -0.024 0.000 2.234 102 N HA 0.042 4.790 4.740 0.014 0.000 0.227 102 N C -0.454 175.044 175.510 -0.020 0.000 1.151 102 N CA -0.108 52.932 53.050 -0.016 0.000 0.865 102 N CB 0.312 38.788 38.487 -0.018 0.000 1.066 102 N HN -0.063 nan 8.380 nan 0.000 0.515 103 K N -0.272 120.110 120.400 -0.029 0.000 3.117 103 K HA -0.158 4.170 4.320 0.014 0.000 0.269 103 K C 0.188 176.768 176.600 -0.033 0.000 1.098 103 K CA 0.895 57.169 56.287 -0.022 0.000 0.785 103 K CB -2.112 30.393 32.500 0.009 0.000 1.242 103 K HN 0.538 nan 8.250 nan 0.000 0.491 104 S N -0.880 114.781 115.700 -0.065 0.000 2.575 104 S HA 0.025 4.504 4.470 0.014 0.000 0.215 104 S C 1.510 176.045 174.600 -0.107 0.000 0.966 104 S CA 0.255 58.416 58.200 -0.065 0.000 0.911 104 S CB 0.508 63.674 63.200 -0.057 0.000 0.780 104 S HN 0.421 nan 8.310 nan 0.000 0.514 105 K N 1.048 121.327 120.400 -0.200 0.000 2.007 105 K HA 0.106 4.435 4.320 0.014 0.000 0.206 105 K C 1.150 177.574 176.600 -0.293 0.000 1.047 105 K CA 1.384 57.465 56.287 -0.344 0.000 0.937 105 K CB -0.210 31.922 32.500 -0.613 0.000 0.718 105 K HN 0.488 nan 8.250 nan 0.000 0.438 106 F N 0.054 119.980 119.950 -0.040 0.000 2.656 106 F HA 0.258 4.793 4.527 0.014 0.000 0.291 106 F C 0.786 176.563 175.800 -0.037 0.000 1.122 106 F CA 0.051 58.028 58.000 -0.039 0.000 1.427 106 F CB 1.009 39.983 39.000 -0.043 0.000 1.125 106 F HN 0.267 nan 8.300 nan 0.000 0.583 107 G N 0.550 109.420 108.800 0.117 0.000 3.055 107 G HA2 0.050 4.018 3.960 0.014 0.000 0.686 107 G HA3 0.050 4.018 3.960 0.014 0.000 0.686 107 G C 0.424 175.357 174.900 0.055 0.000 1.087 107 G CA -0.640 44.497 45.100 0.061 0.000 0.779 107 G HN 0.339 nan 8.290 nan 0.000 0.599 108 A N 2.040 124.874 122.820 0.024 0.000 1.972 108 A HA -0.090 4.239 4.320 0.014 0.000 0.219 108 A C 2.327 179.911 177.584 0.000 0.000 1.169 108 A CA 2.336 54.382 52.037 0.014 0.000 0.635 108 A CB -0.418 18.584 19.000 0.003 0.000 0.810 108 A HN 1.581 nan 8.150 nan 0.000 0.446 109 N N 0.977 119.674 118.700 -0.006 0.000 2.270 109 N HA -0.004 4.744 4.740 0.014 0.000 0.181 109 N C 1.618 177.110 175.510 -0.029 0.000 1.016 109 N CA 1.698 54.734 53.050 -0.023 0.000 0.870 109 N CB -0.888 37.582 38.487 -0.029 0.000 0.979 109 N HN 0.367 nan 8.380 nan 0.000 0.431 110 A N 1.621 124.434 122.820 -0.012 0.000 1.855 110 A HA 0.053 4.381 4.320 0.014 0.000 0.215 110 A C 2.421 179.983 177.584 -0.036 0.000 1.191 110 A CA 1.070 53.091 52.037 -0.027 0.000 0.613 110 A CB -0.794 18.205 19.000 -0.002 0.000 0.829 110 A HN 0.248 nan 8.150 nan 0.000 0.442 111 I N -0.820 119.750 120.570 0.001 0.000 2.179 111 I HA -0.231 3.947 4.170 0.014 0.000 0.242 111 I C 2.467 178.567 176.117 -0.028 0.000 1.088 111 I CA 1.320 62.619 61.300 -0.001 0.000 1.357 111 I CB -0.298 37.728 38.000 0.043 0.000 1.051 111 I HN 0.387 nan 8.210 nan 0.000 0.409 112 L N 1.232 122.432 121.223 -0.038 0.000 2.046 112 L HA -0.079 4.269 4.340 0.014 0.000 0.208 112 L C 2.367 179.177 176.870 -0.099 0.000 1.077 112 L CA 2.193 56.990 54.840 -0.071 0.000 0.747 112 L CB -1.221 40.794 42.059 -0.073 0.000 0.896 112 L HN 0.192 nan 8.230 nan 0.000 0.432 113 G N -1.012 107.739 108.800 -0.082 0.000 2.469 113 G HA2 -0.232 3.736 3.960 0.014 0.000 0.219 113 G HA3 -0.232 3.736 3.960 0.014 0.000 0.219 113 G C 1.507 176.362 174.900 -0.075 0.000 1.150 113 G CA 1.241 46.291 45.100 -0.084 0.000 0.763 113 G HN 0.353 nan 8.290 nan 0.000 0.561 114 V N 0.599 120.476 119.914 -0.062 0.000 2.307 114 V HA -0.165 3.963 4.120 0.014 0.000 0.245 114 V C 2.975 179.042 176.094 -0.044 0.000 1.045 114 V CA 2.135 64.409 62.300 -0.043 0.000 1.024 114 V CB -0.557 31.243 31.823 -0.038 0.000 0.651 114 V HN 0.469 nan 8.190 nan 0.000 0.449 115 S N -0.244 115.422 115.700 -0.056 0.000 2.374 115 S HA -0.184 4.294 4.470 0.014 0.000 0.227 115 S C 1.927 176.464 174.600 -0.106 0.000 1.037 115 S CA 1.851 60.015 58.200 -0.060 0.000 1.024 115 S CB -0.350 62.811 63.200 -0.065 0.000 0.861 115 S HN 0.505 nan 8.310 nan 0.000 0.456 116 L N 0.812 121.916 121.223 -0.197 0.000 2.056 116 L HA -0.046 4.302 4.340 0.014 0.000 0.207 116 L C 2.940 179.747 176.870 -0.105 0.000 1.078 116 L CA 1.254 55.895 54.840 -0.331 0.000 0.749 116 L CB -0.711 41.069 42.059 -0.466 0.000 0.901 116 L HN 0.390 nan 8.230 nan 0.000 0.433 117 A N -0.341 122.449 122.820 -0.051 0.000 1.898 117 A HA -0.132 4.196 4.320 0.014 0.000 0.216 117 A C 2.354 179.938 177.584 -0.001 0.000 1.181 117 A CA 1.586 53.637 52.037 0.023 0.000 0.620 117 A CB -0.805 18.215 19.000 0.035 0.000 0.819 117 A HN 0.178 nan 8.150 nan 0.000 0.442 118 V N -1.065 118.837 119.914 -0.020 0.000 2.332 118 V HA -0.319 3.810 4.120 0.014 0.000 0.248 118 V C 2.674 178.749 176.094 -0.031 0.000 1.055 118 V CA 2.005 64.282 62.300 -0.038 0.000 1.038 118 V CB -1.008 30.808 31.823 -0.012 0.000 0.651 118 V HN 0.794 nan 8.190 nan 0.000 0.450 119 C N -0.002 119.328 119.300 0.049 0.000 2.429 119 C HA -0.148 4.320 4.460 0.014 0.000 0.277 119 C C 2.828 177.894 174.990 0.127 0.000 1.262 119 C CA 1.282 60.407 59.018 0.177 0.000 1.733 119 C CB -0.988 26.919 27.740 0.278 0.000 2.010 119 C HN 0.554 nan 8.230 nan 0.000 0.483 120 K N 0.600 121.046 120.400 0.076 0.000 2.057 120 K HA -0.068 4.260 4.320 0.014 0.000 0.206 120 K C 2.285 178.595 176.600 -0.483 0.000 1.050 120 K CA 1.532 57.819 56.287 -0.000 0.000 0.935 120 K CB -0.351 32.266 32.500 0.195 0.000 0.715 120 K HN 0.543 nan 8.250 nan 0.000 0.439 121 A N 1.218 123.553 122.820 -0.809 0.000 1.933 121 A HA -0.085 4.243 4.320 0.014 0.000 0.218 121 A C 2.394 179.548 177.584 -0.717 0.000 1.175 121 A CA 1.882 53.096 52.037 -1.371 0.000 0.628 121 A CB -1.063 17.452 19.000 -0.809 0.000 0.814 121 A HN 0.430 nan 8.150 nan 0.000 0.444 122 G N -0.587 107.944 108.800 -0.449 0.000 2.408 122 G HA2 0.056 4.024 3.960 0.014 0.000 0.217 122 G HA3 0.056 4.024 3.960 0.014 0.000 0.217 122 G C 1.729 176.207 174.900 -0.703 0.000 1.150 122 G CA 1.316 46.153 45.100 -0.440 0.000 0.776 122 G HN 0.753 nan 8.290 nan 0.000 0.542 123 A N 1.410 123.781 122.820 -0.749 0.000 1.883 123 A HA 0.166 4.494 4.320 0.014 0.000 0.217 123 A C 2.841 180.226 177.584 -0.332 0.000 1.186 123 A CA 2.518 54.215 52.037 -0.566 0.000 0.624 123 A CB -0.947 17.909 19.000 -0.240 0.000 0.822 123 A HN 0.822 nan 8.150 nan 0.000 0.444 124 A N -0.752 121.900 122.820 -0.279 0.000 1.902 124 A HA -0.195 4.133 4.320 0.014 0.000 0.217 124 A C 2.078 179.587 177.584 -0.125 0.000 1.181 124 A CA 1.784 53.746 52.037 -0.125 0.000 0.623 124 A CB -0.533 18.489 19.000 0.036 0.000 0.818 124 A HN 0.621 nan 8.150 nan 0.000 0.443 125 E N 0.226 120.309 120.200 -0.194 0.000 2.110 125 E HA -0.197 4.161 4.350 0.014 0.000 0.193 125 E C 1.582 178.109 176.600 -0.122 0.000 0.988 125 E CA 1.334 57.650 56.400 -0.139 0.000 0.804 125 E CB -0.109 29.494 29.700 -0.161 0.000 0.745 125 E HN 0.639 nan 8.360 nan 0.000 0.458 126 K N -0.963 119.335 120.400 -0.170 0.000 2.459 126 K HA 0.031 4.359 4.320 0.014 0.000 0.193 126 K C 1.006 177.550 176.600 -0.092 0.000 1.030 126 K CA 0.489 56.699 56.287 -0.129 0.000 1.026 126 K CB 0.216 32.618 32.500 -0.163 0.000 0.809 126 K HN 0.283 nan 8.250 nan 0.000 0.504 127 G N 1.606 110.351 108.800 -0.091 0.000 2.160 127 G HA2 -0.244 3.724 3.960 0.014 0.000 0.251 127 G HA3 -0.244 3.724 3.960 0.014 0.000 0.251 127 G C 0.031 174.887 174.900 -0.072 0.000 1.008 127 G CA 0.442 45.504 45.100 -0.064 0.000 0.724 127 G HN 0.267 nan 8.290 nan 0.000 0.514 128 V N -3.891 115.959 119.914 -0.106 0.000 3.001 128 V HA 0.949 5.077 4.120 0.014 0.000 0.314 128 V C -2.277 173.703 176.094 -0.190 0.000 1.099 128 V CA -2.853 59.371 62.300 -0.125 0.000 0.989 128 V CB 2.100 33.864 31.823 -0.098 0.000 1.040 128 V HN 0.021 nan 8.190 nan 0.000 0.434 129 P HA 0.213 nan 4.420 nan 0.000 0.270 129 P C 0.748 177.781 177.300 -0.446 0.000 1.223 129 P CA -0.321 62.495 63.100 -0.474 0.000 0.785 129 P CB 0.645 31.745 31.700 -0.999 0.000 0.923 130 L N 3.062 124.103 121.223 -0.304 0.000 2.021 130 L HA -0.253 4.096 4.340 0.014 0.000 0.215 130 L C 2.179 178.953 176.870 -0.160 0.000 1.074 130 L CA 2.053 56.804 54.840 -0.148 0.000 0.760 130 L CB -1.678 40.341 42.059 -0.067 0.000 0.889 130 L HN 0.500 nan 8.230 nan 0.000 0.433 131 Y N -1.589 118.669 120.300 -0.069 0.000 2.274 131 Y HA -0.151 4.407 4.550 0.013 0.000 0.290 131 Y C 2.606 178.478 175.900 -0.046 0.000 1.145 131 Y CA 1.272 59.317 58.100 -0.092 0.000 1.203 131 Y CB -1.104 37.299 38.460 -0.094 0.000 0.984 131 Y HN 0.128 nan 8.280 nan 0.000 0.533 132 R N 0.262 120.629 120.500 -0.222 0.000 2.073 132 R HA -0.144 4.204 4.340 0.014 0.000 0.229 132 R C 2.150 178.449 176.300 -0.000 0.000 1.120 132 R CA 1.847 57.911 56.100 -0.060 0.000 0.967 132 R CB -1.324 28.891 30.300 -0.141 0.000 0.862 132 R HN 0.572 nan 8.270 nan 0.000 0.436 133 H N 0.126 119.117 119.070 -0.131 0.000 2.352 133 H HA -0.020 4.544 4.556 0.013 0.000 0.299 133 H C 1.780 177.079 175.328 -0.047 0.000 1.097 133 H CA 2.373 58.371 56.048 -0.083 0.000 1.311 133 H CB -0.256 29.449 29.762 -0.095 0.000 1.377 133 H HN 0.267 nan 8.280 nan 0.000 0.504 134 I N -0.042 120.464 120.570 -0.106 0.000 2.226 134 I HA -0.246 3.932 4.170 0.014 0.000 0.245 134 I C 2.694 178.757 176.117 -0.091 0.000 1.100 134 I CA 1.060 62.273 61.300 -0.145 0.000 1.374 134 I CB -0.478 37.460 38.000 -0.103 0.000 1.057 134 I HN 0.399 nan 8.210 nan 0.000 0.413 135 A N 0.407 123.207 122.820 -0.034 0.000 1.972 135 A HA -0.221 4.108 4.320 0.014 0.000 0.219 135 A C 1.904 179.474 177.584 -0.024 0.000 1.169 135 A CA 1.925 53.955 52.037 -0.012 0.000 0.635 135 A CB -0.503 18.514 19.000 0.027 0.000 0.810 135 A HN 0.340 nan 8.150 nan 0.000 0.446 136 D N 0.254 120.635 120.400 -0.032 0.000 2.097 136 D HA -0.108 4.541 4.640 0.014 0.000 0.197 136 D C 1.927 178.193 176.300 -0.058 0.000 0.984 136 D CA 1.086 55.071 54.000 -0.025 0.000 0.826 136 D CB -0.444 40.365 40.800 0.015 0.000 0.973 136 D HN 0.447 nan 8.370 nan 0.000 0.460 137 L N 0.524 121.670 121.223 -0.129 0.000 2.127 137 L HA -0.132 4.216 4.340 0.014 0.000 0.211 137 L C 2.234 179.061 176.870 -0.072 0.000 1.089 137 L CA 1.139 55.902 54.840 -0.128 0.000 0.757 137 L CB -0.329 41.603 42.059 -0.212 0.000 0.899 137 L HN -0.017 nan 8.230 nan 0.000 0.434 138 A N -0.637 122.147 122.820 -0.060 0.000 2.218 138 A HA 0.308 4.636 4.320 0.014 0.000 0.209 138 A C 1.692 179.260 177.584 -0.027 0.000 1.168 138 A CA 0.638 52.653 52.037 -0.037 0.000 0.804 138 A CB -0.292 18.690 19.000 -0.029 0.000 0.834 138 A HN 0.484 nan 8.150 nan 0.000 0.482 139 G N -0.079 108.706 108.800 -0.025 0.000 2.198 139 G HA2 -0.222 3.747 3.960 0.014 0.000 0.257 139 G HA3 -0.222 3.747 3.960 0.014 0.000 0.257 139 G C -0.425 174.469 174.900 -0.010 0.000 1.042 139 G CA 0.149 45.239 45.100 -0.016 0.000 0.791 139 G HN 0.449 nan 8.290 nan 0.000 0.502 140 N N 0.404 119.099 118.700 -0.008 0.000 2.425 140 N HA 0.431 5.179 4.740 0.014 0.000 0.268 140 N C -0.965 174.548 175.510 0.006 0.000 0.991 140 N CA -1.545 51.504 53.050 -0.001 0.000 0.931 140 N CB 2.133 40.620 38.487 -0.000 0.000 1.130 140 N HN 0.096 nan 8.380 nan 0.000 0.493 141 P HA 0.017 nan 4.420 nan 0.000 0.220 141 P C -0.307 177.006 177.300 0.020 0.000 1.152 141 P CA 1.032 64.140 63.100 0.013 0.000 0.812 141 P CB 0.674 32.380 31.700 0.009 0.000 0.792 142 D N -0.019 120.392 120.400 0.018 0.000 2.440 142 D HA 0.454 5.102 4.640 0.014 0.000 0.258 142 D C 0.172 176.488 176.300 0.026 0.000 1.092 142 D CA -0.358 53.655 54.000 0.022 0.000 1.016 142 D CB 1.448 42.256 40.800 0.014 0.000 1.141 142 D HN -0.044 nan 8.370 nan 0.000 0.552 143 L N 0.689 121.926 121.223 0.023 0.000 2.386 143 L HA 0.490 4.839 4.340 0.014 0.000 0.271 143 L C -0.744 176.119 176.870 -0.012 0.000 0.993 143 L CA -0.806 54.040 54.840 0.010 0.000 0.819 143 L CB 2.144 44.213 42.059 0.017 0.000 1.294 143 L HN 0.110 nan 8.230 nan 0.000 0.414 144 I N 3.852 124.407 120.570 -0.025 0.000 2.499 144 I HA 0.313 4.491 4.170 0.014 0.000 0.288 144 I C -0.425 175.678 176.117 -0.024 0.000 1.048 144 I CA -0.553 60.739 61.300 -0.014 0.000 1.062 144 I CB 2.287 40.280 38.000 -0.012 0.000 1.238 144 I HN 0.351 nan 8.210 nan 0.000 0.426 145 L N 7.675 128.914 121.223 0.027 0.000 2.367 145 L HA 0.360 4.708 4.340 0.014 0.000 0.275 145 L C -1.982 174.979 176.870 0.152 0.000 1.129 145 L CA -1.120 53.761 54.840 0.068 0.000 0.839 145 L CB 0.689 42.870 42.059 0.205 0.000 1.133 145 L HN 0.261 nan 8.230 nan 0.000 0.453 146 P HA 0.180 nan 4.420 nan 0.000 0.282 146 P C -0.555 176.926 177.300 0.302 0.000 1.259 146 P CA -0.559 62.621 63.100 0.133 0.000 0.826 146 P CB 1.419 33.175 31.700 0.094 0.000 1.064 147 V N 3.828 123.785 119.914 0.072 0.000 2.521 147 V HA 0.128 4.256 4.120 0.014 0.000 0.286 147 V C -1.643 174.472 176.094 0.035 0.000 1.034 147 V CA -1.057 61.282 62.300 0.066 0.000 1.045 147 V CB 0.156 31.877 31.823 -0.170 0.000 0.974 147 V HN 0.604 nan 8.190 nan 0.000 0.480 148 P HA 0.405 nan 4.420 nan 0.000 0.284 148 P C -0.996 175.928 177.300 -0.626 0.000 1.253 148 P CA -0.481 62.413 63.100 -0.343 0.000 0.800 148 P CB 1.449 32.738 31.700 -0.685 0.000 0.961 149 A N 4.016 126.530 122.820 -0.510 0.000 2.293 149 A HA 0.597 4.925 4.320 0.014 0.000 0.312 149 A C -0.921 176.468 177.584 -0.326 0.000 1.309 149 A CA -0.557 51.267 52.037 -0.355 0.000 0.839 149 A CB -0.272 18.622 19.000 -0.176 0.000 1.155 149 A HN 0.341 nan 8.150 nan 0.000 0.501 150 F N 2.054 121.973 119.950 -0.050 0.000 2.391 150 F HA 0.286 4.821 4.527 0.014 0.000 0.359 150 F C 0.780 176.587 175.800 0.011 0.000 1.122 150 F CA -0.744 57.231 58.000 -0.040 0.000 1.120 150 F CB 1.155 40.080 39.000 -0.124 0.000 1.142 150 F HN 0.612 nan 8.300 nan 0.000 0.483 151 N N 3.147 121.970 118.700 0.205 0.000 2.508 151 N HA 0.123 4.871 4.740 0.014 0.000 0.253 151 N C 0.549 176.163 175.510 0.173 0.000 1.145 151 N CA -0.141 53.013 53.050 0.173 0.000 0.973 151 N CB 0.749 39.337 38.487 0.168 0.000 1.305 151 N HN 0.487 nan 8.380 nan 0.000 0.506 152 V N 1.297 121.329 119.914 0.196 0.000 3.431 152 V HA 0.441 4.570 4.120 0.014 0.000 0.253 152 V C 0.663 176.875 176.094 0.197 0.000 1.184 152 V CA 0.467 62.886 62.300 0.199 0.000 1.104 152 V CB -0.254 31.727 31.823 0.263 0.000 0.799 152 V HN 0.347 nan 8.190 nan 0.000 0.462 153 I N 1.768 122.466 120.570 0.215 0.000 2.498 153 I HA 0.483 4.661 4.170 0.014 0.000 0.290 153 I C -1.067 175.208 176.117 0.263 0.000 1.032 153 I CA -0.436 60.974 61.300 0.184 0.000 1.073 153 I CB 1.988 40.003 38.000 0.024 0.000 1.251 153 I HN 0.235 nan 8.210 nan 0.000 0.426 154 N N 3.259 122.076 118.700 0.196 0.000 2.269 154 N HA 0.781 5.529 4.740 0.014 0.000 0.304 154 N C -0.283 175.337 175.510 0.183 0.000 1.072 154 N CA -0.677 52.496 53.050 0.205 0.000 0.802 154 N CB 2.752 41.326 38.487 0.146 0.000 1.348 154 N HN 0.752 nan 8.380 nan 0.000 0.484 155 G N -0.384 108.549 108.800 0.222 0.000 3.085 155 G HA2 0.766 4.735 3.960 0.014 0.000 0.264 155 G HA3 0.766 4.735 3.960 0.014 0.000 0.264 155 G C -0.044 174.980 174.900 0.207 0.000 1.206 155 G CA -0.155 45.057 45.100 0.186 0.000 0.809 155 G HN 0.832 nan 8.290 nan 0.000 0.592 156 G N -0.741 108.206 108.800 0.245 0.000 2.598 156 G HA2 0.016 3.984 3.960 0.014 0.000 0.244 156 G HA3 0.016 3.984 3.960 0.014 0.000 0.244 156 G C 1.539 176.625 174.900 0.310 0.000 1.302 156 G CA 1.249 46.578 45.100 0.381 0.000 0.903 156 G HN 2.065 nan 8.290 nan 0.000 0.575 157 S N -1.371 114.506 115.700 0.294 0.000 2.423 157 S HA -0.035 4.443 4.470 0.014 0.000 0.231 157 S C 1.540 176.036 174.600 -0.173 0.000 1.014 157 S CA 2.068 60.321 58.200 0.089 0.000 0.965 157 S CB -0.206 62.900 63.200 -0.157 0.000 0.785 157 S HN 0.864 nan 8.310 nan 0.000 0.495 158 H N 1.102 120.256 119.070 0.140 0.000 2.520 158 H HA 0.700 5.264 4.556 0.014 0.000 0.284 158 H C 0.429 175.799 175.328 0.070 0.000 1.037 158 H CA 0.223 56.325 56.048 0.090 0.000 1.168 158 H CB 0.385 30.191 29.762 0.074 0.000 1.497 158 H HN 0.555 nan 8.280 nan 0.000 0.547 159 A N 0.065 122.966 122.820 0.135 0.000 2.355 159 A HA 0.590 4.919 4.320 0.014 0.000 0.324 159 A C 1.358 178.956 177.584 0.024 0.000 1.117 159 A CA -0.343 51.743 52.037 0.082 0.000 0.785 159 A CB 0.940 19.988 19.000 0.081 0.000 1.254 159 A HN 0.378 nan 8.150 nan 0.000 0.453 160 G N 0.958 109.764 108.800 0.010 0.000 3.088 160 G HA2 0.129 4.097 3.960 0.014 0.000 0.212 160 G HA3 0.129 4.097 3.960 0.014 0.000 0.212 160 G C 0.368 175.239 174.900 -0.048 0.000 1.173 160 G CA 0.173 45.260 45.100 -0.022 0.000 0.779 160 G HN 0.846 nan 8.290 nan 0.000 0.540 161 N N -0.317 118.351 118.700 -0.052 0.000 2.327 161 N HA 0.193 4.941 4.740 0.014 0.000 0.257 161 N C 0.888 176.331 175.510 -0.111 0.000 1.281 161 N CA -0.566 52.437 53.050 -0.079 0.000 0.942 161 N CB 0.639 39.075 38.487 -0.085 0.000 1.199 161 N HN -0.300 nan 8.380 nan 0.000 0.532 162 K N -0.850 119.481 120.400 -0.115 0.000 2.314 162 K HA 0.151 4.479 4.320 0.014 0.000 0.198 162 K C 0.060 176.579 176.600 -0.136 0.000 1.045 162 K CA -0.219 55.981 56.287 -0.146 0.000 0.988 162 K CB -0.732 31.702 32.500 -0.109 0.000 0.783 162 K HN 0.535 nan 8.250 nan 0.000 0.484 163 L N 1.529 122.703 121.223 -0.081 0.000 2.700 163 L HA -0.125 4.223 4.340 0.014 0.000 0.276 163 L C 1.102 178.001 176.870 0.048 0.000 1.200 163 L CA 0.176 55.008 54.840 -0.014 0.000 0.951 163 L CB 0.370 42.426 42.059 -0.003 0.000 1.226 163 L HN 0.212 nan 8.230 nan 0.000 0.489 164 A N 6.145 129.008 122.820 0.070 0.000 1.935 164 A HA 0.099 4.428 4.320 0.014 0.000 0.214 164 A C 1.153 178.931 177.584 0.324 0.000 1.178 164 A CA 0.600 52.750 52.037 0.188 0.000 0.640 164 A CB -0.207 18.732 19.000 -0.102 0.000 0.825 164 A HN 0.716 nan 8.150 nan 0.000 0.447 165 M N -0.070 119.692 119.600 0.269 0.000 2.233 165 M HA 0.137 4.625 4.480 0.014 0.000 0.350 165 M C 1.111 177.555 176.300 0.240 0.000 1.176 165 M CA -0.070 55.395 55.300 0.275 0.000 1.150 165 M CB 1.088 33.782 32.600 0.157 0.000 1.530 165 M HN 0.486 nan 8.290 nan 0.000 0.459 166 Q N 1.839 121.719 119.800 0.134 0.000 2.062 166 Q HA -0.000 4.348 4.340 0.014 0.000 0.196 166 Q C -0.447 175.617 176.000 0.107 0.000 0.967 166 Q CA 1.155 57.044 55.803 0.142 0.000 0.832 166 Q CB 0.613 29.424 28.738 0.121 0.000 0.899 166 Q HN 0.696 nan 8.270 nan 0.000 0.442 167 E N -0.410 119.754 120.200 -0.059 0.000 2.256 167 E HA 0.331 4.689 4.350 0.014 0.000 0.268 167 E C -1.639 174.805 176.600 -0.260 0.000 0.877 167 E CA -0.475 55.912 56.400 -0.021 0.000 0.757 167 E CB 1.669 31.374 29.700 0.007 0.000 1.183 167 E HN 0.040 nan 8.360 nan 0.000 0.418 168 F N 2.572 122.534 119.950 0.019 0.000 2.403 168 F HA 0.431 4.966 4.527 0.013 0.000 0.355 168 F C -0.021 175.791 175.800 0.020 0.000 1.119 168 F CA -0.515 57.479 58.000 -0.011 0.000 1.007 168 F CB 0.978 39.954 39.000 -0.040 0.000 1.194 168 F HN 0.205 nan 8.300 nan 0.000 0.443 169 M N 4.972 124.634 119.600 0.105 0.000 2.508 169 M HA 0.616 5.105 4.480 0.014 0.000 0.327 169 M C -0.513 175.840 176.300 0.088 0.000 1.160 169 M CA -0.893 54.464 55.300 0.095 0.000 0.980 169 M CB 2.473 35.088 32.600 0.025 0.000 1.693 169 M HN 0.471 nan 8.290 nan 0.000 0.452 170 I N 0.346 120.992 120.570 0.128 0.000 2.412 170 I HA 0.666 4.844 4.170 0.014 0.000 0.296 170 I C -1.522 174.642 176.117 0.080 0.000 0.987 170 I CA -1.004 60.361 61.300 0.109 0.000 1.180 170 I CB 1.215 39.297 38.000 0.137 0.000 1.340 170 I HN 0.440 nan 8.210 nan 0.000 0.455 171 L N 7.194 128.401 121.223 -0.026 0.000 2.372 171 L HA 0.509 4.857 4.340 0.014 0.000 0.274 171 L C -2.369 174.443 176.870 -0.096 0.000 0.988 171 L CA -1.268 53.492 54.840 -0.134 0.000 0.833 171 L CB 1.779 43.644 42.059 -0.323 0.000 1.236 171 L HN 0.438 nan 8.230 nan 0.000 0.410 172 P HA 0.079 nan 4.420 nan 0.000 0.225 172 P C 1.195 178.507 177.300 0.021 0.000 1.813 172 P CA -0.212 62.870 63.100 -0.031 0.000 1.013 172 P CB 0.255 31.920 31.700 -0.058 0.000 1.961 173 V N -0.866 119.022 119.914 -0.044 0.000 2.720 173 V HA -0.044 4.084 4.120 0.014 0.000 0.256 173 V C 1.793 177.940 176.094 0.088 0.000 1.082 173 V CA 2.121 64.406 62.300 -0.026 0.000 1.101 173 V CB -1.579 30.188 31.823 -0.094 0.000 0.693 173 V HN 0.309 nan 8.190 nan 0.000 0.479 174 G N -0.284 108.563 108.800 0.078 0.000 3.141 174 G HA2 0.478 4.446 3.960 0.014 0.000 0.218 174 G HA3 0.478 4.446 3.960 0.014 0.000 0.218 174 G C 0.650 175.607 174.900 0.095 0.000 1.170 174 G CA 0.354 45.509 45.100 0.091 0.000 0.769 174 G HN 0.931 nan 8.290 nan 0.000 0.546 175 A N 0.584 123.474 122.820 0.116 0.000 2.425 175 A HA 0.465 4.793 4.320 0.014 0.000 0.242 175 A C 1.804 179.415 177.584 0.046 0.000 1.077 175 A CA 0.570 52.600 52.037 -0.011 0.000 0.781 175 A CB 0.490 19.364 19.000 -0.210 0.000 1.020 175 A HN 0.659 nan 8.150 nan 0.000 0.494 176 S N 0.128 115.785 115.700 -0.072 0.000 2.496 176 S HA 0.215 4.693 4.470 0.014 0.000 0.224 176 S C 0.648 175.177 174.600 -0.118 0.000 0.996 176 S CA 0.651 58.836 58.200 -0.025 0.000 0.927 176 S CB -0.614 62.571 63.200 -0.025 0.000 0.774 176 S HN 1.896 nan 8.310 nan 0.000 0.524 177 S N -1.089 114.342 115.700 -0.449 0.000 2.611 177 S HA 0.560 5.039 4.470 0.014 0.000 0.268 177 S C -0.030 173.949 174.600 -1.035 0.000 1.156 177 S CA -0.754 57.100 58.200 -0.578 0.000 0.817 177 S CB 0.006 63.069 63.200 -0.229 0.000 1.122 177 S HN 0.024 nan 8.310 nan 0.000 0.466 178 F N 1.829 121.300 119.950 -0.799 0.000 2.134 178 F HA 0.050 4.585 4.527 0.013 0.000 0.299 178 F C 2.520 178.141 175.800 -0.298 0.000 1.097 178 F CA 2.227 59.922 58.000 -0.509 0.000 1.264 178 F CB -0.180 38.737 39.000 -0.139 0.000 1.001 178 F HN 0.829 nan 8.300 nan 0.000 0.479 179 K N 0.084 120.422 120.400 -0.104 0.000 2.044 179 K HA -0.234 4.094 4.320 0.014 0.000 0.210 179 K C 1.943 178.409 176.600 -0.224 0.000 1.049 179 K CA 1.921 58.147 56.287 -0.102 0.000 0.927 179 K CB -0.184 32.293 32.500 -0.038 0.000 0.713 179 K HN 0.198 nan 8.250 nan 0.000 0.443 180 E N 0.065 120.097 120.200 -0.280 0.000 2.152 180 E HA -0.104 4.254 4.350 0.014 0.000 0.192 180 E C 1.893 178.272 176.600 -0.367 0.000 0.983 180 E CA 0.950 57.184 56.400 -0.278 0.000 0.818 180 E CB -0.159 29.402 29.700 -0.233 0.000 0.758 180 E HN 0.446 nan 8.360 nan 0.000 0.467 181 A N 1.220 123.732 122.820 -0.513 0.000 1.902 181 A HA -0.181 4.147 4.320 0.014 0.000 0.217 181 A C 2.151 179.502 177.584 -0.387 0.000 1.181 181 A CA 1.441 53.201 52.037 -0.461 0.000 0.623 181 A CB -0.314 18.341 19.000 -0.574 0.000 0.818 181 A HN 0.112 nan 8.150 nan 0.000 0.443 182 M N -0.775 118.543 119.600 -0.469 0.000 2.117 182 M HA -0.090 4.398 4.480 0.014 0.000 0.262 182 M C 2.196 178.328 176.300 -0.279 0.000 1.065 182 M CA 1.638 56.745 55.300 -0.321 0.000 1.114 182 M CB -1.276 31.188 32.600 -0.228 0.000 1.361 182 M HN 0.572 nan 8.290 nan 0.000 0.408 183 R N 0.485 120.846 120.500 -0.231 0.000 2.073 183 R HA -0.124 4.224 4.340 0.014 0.000 0.234 183 R C 2.130 178.308 176.300 -0.202 0.000 1.134 183 R CA 1.465 57.466 56.100 -0.165 0.000 0.952 183 R CB -0.326 29.904 30.300 -0.118 0.000 0.850 183 R HN 0.323 nan 8.270 nan 0.000 0.433 184 I N 0.102 120.471 120.570 -0.335 0.000 2.179 184 I HA -0.196 3.983 4.170 0.014 0.000 0.242 184 I C 2.528 178.468 176.117 -0.295 0.000 1.088 184 I CA 1.532 62.543 61.300 -0.481 0.000 1.357 184 I CB -0.697 36.882 38.000 -0.703 0.000 1.051 184 I HN 0.400 nan 8.210 nan 0.000 0.409 185 G N 0.444 109.035 108.800 -0.349 0.000 2.446 185 G HA2 -0.266 3.702 3.960 0.014 0.000 0.217 185 G HA3 -0.266 3.702 3.960 0.014 0.000 0.217 185 G C 1.856 176.390 174.900 -0.610 0.000 1.168 185 G CA 0.906 45.648 45.100 -0.596 0.000 0.771 185 G HN 0.500 nan 8.290 nan 0.000 0.551 186 A N 0.801 123.300 122.820 -0.535 0.000 1.902 186 A HA -0.027 4.302 4.320 0.014 0.000 0.217 186 A C 2.181 179.610 177.584 -0.260 0.000 1.181 186 A CA 1.985 53.756 52.037 -0.444 0.000 0.623 186 A CB -0.421 18.414 19.000 -0.275 0.000 0.818 186 A HN 0.468 nan 8.150 nan 0.000 0.443 187 E N -0.420 119.769 120.200 -0.019 0.000 2.077 187 E HA -0.115 4.243 4.350 0.014 0.000 0.193 187 E C 1.987 178.743 176.600 0.259 0.000 0.989 187 E CA 1.228 57.756 56.400 0.213 0.000 0.800 187 E CB -0.275 29.614 29.700 0.316 0.000 0.746 187 E HN 0.389 nan 8.360 nan 0.000 0.452 188 V N 0.828 120.831 119.914 0.148 0.000 2.332 188 V HA -0.292 3.837 4.120 0.014 0.000 0.248 188 V C 2.063 178.237 176.094 0.133 0.000 1.055 188 V CA 1.985 64.374 62.300 0.148 0.000 1.038 188 V CB -0.593 31.284 31.823 0.090 0.000 0.651 188 V HN 0.329 nan 8.190 nan 0.000 0.450 189 Y N 0.570 120.800 120.300 -0.117 0.000 2.128 189 Y HA -0.281 4.275 4.550 0.011 0.000 0.284 189 Y C 2.759 178.668 175.900 0.015 0.000 1.154 189 Y CA 2.180 60.217 58.100 -0.105 0.000 1.149 189 Y CB -0.333 37.928 38.460 -0.333 0.000 0.976 189 Y HN 0.367 nan 8.280 nan 0.000 0.505 190 H N -1.280 117.875 119.070 0.143 0.000 2.357 190 H HA -0.137 4.427 4.556 0.013 0.000 0.301 190 H C 2.256 177.518 175.328 -0.109 0.000 1.082 190 H CA 1.843 57.889 56.048 -0.004 0.000 1.342 190 H CB -0.656 29.102 29.762 -0.006 0.000 1.389 190 H HN 0.544 nan 8.280 nan 0.000 0.511 191 H N -0.010 119.115 119.070 0.092 0.000 2.389 191 H HA -0.094 4.472 4.556 0.015 0.000 0.299 191 H C 2.387 177.690 175.328 -0.041 0.000 1.081 191 H CA 0.944 57.005 56.048 0.021 0.000 1.345 191 H CB -0.185 29.593 29.762 0.027 0.000 1.393 191 H HN 0.176 nan 8.280 nan 0.000 0.520 192 L N 1.719 122.979 121.223 0.061 0.000 2.017 192 L HA -0.157 4.192 4.340 0.014 0.000 0.208 192 L C 2.467 179.195 176.870 -0.237 0.000 1.073 192 L CA 1.780 56.599 54.840 -0.036 0.000 0.745 192 L CB -0.551 41.528 42.059 0.033 0.000 0.894 192 L HN 0.007 nan 8.230 nan 0.000 0.432 193 K N -0.861 119.324 120.400 -0.358 0.000 2.044 193 K HA -0.185 4.144 4.320 0.014 0.000 0.210 193 K C 1.972 178.361 176.600 -0.353 0.000 1.049 193 K CA 1.631 57.551 56.287 -0.613 0.000 0.927 193 K CB -0.703 31.580 32.500 -0.361 0.000 0.713 193 K HN 0.532 nan 8.250 nan 0.000 0.443 194 G N 0.312 108.995 108.800 -0.195 0.000 2.418 194 G HA2 -0.200 3.768 3.960 0.014 0.000 0.217 194 G HA3 -0.200 3.768 3.960 0.014 0.000 0.217 194 G C 1.491 176.320 174.900 -0.117 0.000 1.158 194 G CA 0.877 45.896 45.100 -0.135 0.000 0.771 194 G HN 0.214 nan 8.290 nan 0.000 0.545 195 V N 1.067 120.921 119.914 -0.099 0.000 2.295 195 V HA -0.157 3.971 4.120 0.014 0.000 0.246 195 V C 2.772 178.804 176.094 -0.102 0.000 1.049 195 V CA 1.570 63.822 62.300 -0.080 0.000 1.024 195 V CB -0.361 31.437 31.823 -0.042 0.000 0.648 195 V HN 0.390 nan 8.190 nan 0.000 0.447 196 I N -0.315 120.181 120.570 -0.123 0.000 2.252 196 I HA -0.258 3.920 4.170 0.014 0.000 0.245 196 I C 2.591 178.677 176.117 -0.051 0.000 1.102 196 I CA 1.767 63.044 61.300 -0.038 0.000 1.385 196 I CB -0.376 37.498 38.000 -0.209 0.000 1.064 196 I HN 0.274 nan 8.210 nan 0.000 0.414 197 K N 1.258 121.574 120.400 -0.140 0.000 2.063 197 K HA -0.207 4.122 4.320 0.014 0.000 0.208 197 K C 2.152 178.698 176.600 -0.090 0.000 1.048 197 K CA 1.635 57.860 56.287 -0.104 0.000 0.928 197 K CB -0.105 32.325 32.500 -0.118 0.000 0.713 197 K HN 0.302 nan 8.250 nan 0.000 0.442 198 A N 1.029 123.783 122.820 -0.110 0.000 1.930 198 A HA -0.151 4.177 4.320 0.014 0.000 0.217 198 A C 2.005 179.487 177.584 -0.169 0.000 1.175 198 A CA 1.622 53.590 52.037 -0.116 0.000 0.627 198 A CB -0.312 18.625 19.000 -0.104 0.000 0.815 198 A HN 0.351 nan 8.150 nan 0.000 0.443 199 K N -2.150 118.091 120.400 -0.265 0.000 2.098 199 K HA -0.001 4.327 4.320 0.014 0.000 0.203 199 K C 1.173 177.405 176.600 -0.613 0.000 1.051 199 K CA 1.163 57.139 56.287 -0.518 0.000 0.957 199 K CB -0.086 31.938 32.500 -0.793 0.000 0.738 199 K HN 0.573 nan 8.250 nan 0.000 0.447 200 Y N -0.800 119.456 120.300 -0.073 0.000 2.430 200 Y HA 0.333 4.890 4.550 0.013 0.000 0.248 200 Y C 0.577 176.442 175.900 -0.058 0.000 1.108 200 Y CA -0.058 58.004 58.100 -0.064 0.000 1.264 200 Y CB 1.803 40.220 38.460 -0.071 0.000 1.172 200 Y HN 0.194 nan 8.280 nan 0.000 0.520 201 G N 0.448 109.270 108.800 0.036 0.000 2.459 201 G HA2 -0.137 3.831 3.960 0.014 0.000 0.685 201 G HA3 -0.137 3.831 3.960 0.014 0.000 0.685 201 G C -0.054 174.842 174.900 -0.005 0.000 1.303 201 G CA -0.775 44.330 45.100 0.008 0.000 0.907 201 G HN 0.038 nan 8.290 nan 0.000 0.632 202 K N -0.281 120.111 120.400 -0.013 0.000 2.280 202 K HA -0.098 4.230 4.320 0.014 0.000 0.202 202 K C 1.679 178.277 176.600 -0.004 0.000 1.047 202 K CA 1.693 57.971 56.287 -0.015 0.000 0.942 202 K CB -0.005 32.488 32.500 -0.013 0.000 0.739 202 K HN 0.630 nan 8.250 nan 0.000 0.457 203 D N -0.426 119.977 120.400 0.006 0.000 2.325 203 D HA 0.011 4.660 4.640 0.014 0.000 0.225 203 D C 0.859 177.171 176.300 0.019 0.000 1.096 203 D CA 0.092 54.101 54.000 0.015 0.000 0.844 203 D CB 0.304 41.114 40.800 0.016 0.000 0.925 203 D HN 0.049 nan 8.370 nan 0.000 0.513 204 A N 0.152 122.978 122.820 0.010 0.000 2.387 204 A HA 0.199 4.527 4.320 0.014 0.000 0.234 204 A C 1.553 179.130 177.584 -0.012 0.000 1.253 204 A CA 0.445 52.485 52.037 0.006 0.000 0.894 204 A CB -0.194 18.824 19.000 0.029 0.000 0.963 204 A HN 0.270 nan 8.150 nan 0.000 0.508 205 T N -3.246 111.308 114.554 0.000 0.000 3.085 205 T HA 0.179 4.537 4.350 0.014 0.000 0.264 205 T C 0.294 175.133 174.700 0.232 0.000 1.019 205 T CA -0.488 61.621 62.100 0.016 0.000 0.910 205 T CB -0.326 68.481 68.868 -0.102 0.000 1.059 205 T HN 0.112 nan 8.240 nan 0.000 0.542 206 N N 2.362 121.166 118.700 0.172 0.000 2.415 206 N HA 0.389 5.137 4.740 0.014 0.000 0.248 206 N C -0.061 175.577 175.510 0.214 0.000 1.271 206 N CA -0.238 52.917 53.050 0.175 0.000 0.913 206 N CB 1.292 39.843 38.487 0.107 0.000 1.129 206 N HN 0.425 nan 8.380 nan 0.000 0.444 207 V N -1.837 118.166 119.914 0.148 0.000 2.881 207 V HA 0.916 5.045 4.120 0.014 0.000 0.316 207 V C 0.811 176.942 176.094 0.063 0.000 1.070 207 V CA -0.854 61.498 62.300 0.087 0.000 0.976 207 V CB 1.217 33.059 31.823 0.032 0.000 1.038 207 V HN 0.568 nan 8.190 nan 0.000 0.446 208 G N 0.851 109.677 108.800 0.043 0.000 2.535 208 G HA2 0.300 4.268 3.960 0.014 0.000 0.282 208 G HA3 0.300 4.268 3.960 0.014 0.000 0.282 208 G C 0.206 175.124 174.900 0.031 0.000 1.350 208 G CA 0.054 45.181 45.100 0.046 0.000 1.039 208 G HN 0.784 nan 8.290 nan 0.000 0.509 209 D N -0.368 120.045 120.400 0.023 0.000 2.221 209 D HA -0.075 4.573 4.640 0.014 0.000 0.204 209 D C 1.847 178.152 176.300 0.008 0.000 0.982 209 D CA 1.181 55.182 54.000 0.002 0.000 0.857 209 D CB 0.233 41.014 40.800 -0.033 0.000 0.934 209 D HN 0.636 nan 8.370 nan 0.000 0.475 210 E N -1.248 118.970 120.200 0.030 0.000 2.501 210 E HA 0.327 4.685 4.350 0.014 0.000 0.201 210 E C 1.015 177.655 176.600 0.067 0.000 1.016 210 E CA 0.218 56.666 56.400 0.079 0.000 0.920 210 E CB 1.049 30.837 29.700 0.147 0.000 1.023 210 E HN 0.194 nan 8.360 nan 0.000 0.474 211 G N 1.154 109.964 108.800 0.018 0.000 2.175 211 G HA2 -0.227 3.742 3.960 0.014 0.000 0.244 211 G HA3 -0.227 3.742 3.960 0.014 0.000 0.244 211 G C 0.489 175.321 174.900 -0.112 0.000 0.982 211 G CA -0.270 44.809 45.100 -0.035 0.000 0.641 211 G HN 0.466 nan 8.290 nan 0.000 0.527 212 G N -0.850 107.896 108.800 -0.092 0.000 2.535 212 G HA2 0.686 4.654 3.960 0.014 0.000 0.303 212 G HA3 0.686 4.654 3.960 0.014 0.000 0.303 212 G C -0.319 174.426 174.900 -0.260 0.000 1.237 212 G CA -1.062 43.919 45.100 -0.197 0.000 0.986 212 G HN 0.304 nan 8.290 nan 0.000 0.494 213 F N -0.600 119.417 119.950 0.111 0.000 2.425 213 F HA 0.553 5.087 4.527 0.011 0.000 0.331 213 F C 0.695 176.503 175.800 0.014 0.000 1.085 213 F CA -0.679 57.344 58.000 0.038 0.000 1.028 213 F CB 2.398 41.387 39.000 -0.019 0.000 1.177 213 F HN 0.471 nan 8.300 nan 0.000 0.487 214 A N 3.176 126.108 122.820 0.186 0.000 3.204 214 A HA 0.430 4.758 4.320 0.014 0.000 0.327 214 A C -2.607 174.959 177.584 -0.031 0.000 0.998 214 A CA -1.446 50.629 52.037 0.064 0.000 0.891 214 A CB -0.748 18.291 19.000 0.063 0.000 1.061 214 A HN 0.385 nan 8.150 nan 0.000 0.478 215 P HA 0.042 nan 4.420 nan 0.000 0.269 215 P C -0.643 176.444 177.300 -0.356 0.000 1.209 215 P CA -0.153 62.743 63.100 -0.340 0.000 0.776 215 P CB 0.624 31.947 31.700 -0.628 0.000 0.876 216 N N 2.207 120.695 118.700 -0.353 0.000 2.739 216 N HA 0.191 4.939 4.740 0.014 0.000 0.266 216 N C 0.139 175.496 175.510 -0.255 0.000 1.168 216 N CA 0.023 52.940 53.050 -0.222 0.000 1.055 216 N CB -0.745 37.674 38.487 -0.113 0.000 1.393 216 N HN 0.439 nan 8.380 nan 0.000 0.514 217 I N -2.351 118.069 120.570 -0.251 0.000 3.002 217 I HA 0.456 4.635 4.170 0.014 0.000 0.310 217 I C 0.376 176.424 176.117 -0.115 0.000 1.087 217 I CA -0.936 60.254 61.300 -0.182 0.000 1.017 217 I CB 1.796 39.655 38.000 -0.235 0.000 1.226 217 I HN -0.039 nan 8.210 nan 0.000 0.443 218 L N 1.192 122.371 121.223 -0.073 0.000 2.515 218 L HA 0.435 4.783 4.340 0.014 0.000 0.202 218 L C 0.734 177.583 176.870 -0.034 0.000 1.056 218 L CA 1.083 55.892 54.840 -0.053 0.000 0.847 218 L CB -0.069 41.970 42.059 -0.034 0.000 1.131 218 L HN 0.548 nan 8.230 nan 0.000 0.484 219 E N 1.542 121.727 120.200 -0.025 0.000 2.290 219 E HA 0.067 4.425 4.350 0.014 0.000 0.277 219 E C 0.382 176.969 176.600 -0.023 0.000 1.035 219 E CA -0.042 56.361 56.400 0.004 0.000 0.873 219 E CB 0.628 30.341 29.700 0.022 0.000 1.029 219 E HN 0.338 nan 8.360 nan 0.000 0.419 220 N N 2.741 121.474 118.700 0.056 0.000 2.289 220 N HA -0.130 4.618 4.740 0.014 0.000 0.184 220 N C 0.934 176.375 175.510 -0.114 0.000 1.016 220 N CA 0.521 53.604 53.050 0.056 0.000 0.872 220 N CB 0.147 38.825 38.487 0.318 0.000 0.973 220 N HN 0.371 nan 8.380 nan 0.000 0.433 221 N N 1.440 120.153 118.700 0.022 0.000 2.223 221 N HA -0.162 4.586 4.740 0.014 0.000 0.185 221 N C 1.702 177.142 175.510 -0.116 0.000 1.016 221 N CA 0.790 53.831 53.050 -0.016 0.000 0.863 221 N CB -0.156 38.444 38.487 0.188 0.000 0.983 221 N HN 0.396 nan 8.380 nan 0.000 0.429 222 E N 1.071 121.216 120.200 -0.093 0.000 2.150 222 E HA 0.030 4.388 4.350 0.014 0.000 0.193 222 E C 1.744 178.218 176.600 -0.209 0.000 0.985 222 E CA 1.093 57.439 56.400 -0.091 0.000 0.814 222 E CB -0.255 29.428 29.700 -0.029 0.000 0.752 222 E HN 0.261 nan 8.360 nan 0.000 0.466 223 A N 0.715 123.294 122.820 -0.402 0.000 1.877 223 A HA -0.137 4.191 4.320 0.014 0.000 0.216 223 A C 2.301 179.553 177.584 -0.553 0.000 1.186 223 A CA 1.552 53.184 52.037 -0.675 0.000 0.620 223 A CB -0.809 17.283 19.000 -1.512 0.000 0.822 223 A HN 0.353 nan 8.150 nan 0.000 0.443 224 L N -1.112 119.772 121.223 -0.564 0.000 2.046 224 L HA -0.190 4.158 4.340 0.014 0.000 0.208 224 L C 2.661 179.283 176.870 -0.415 0.000 1.077 224 L CA 1.742 56.218 54.840 -0.608 0.000 0.747 224 L CB -0.468 40.889 42.059 -1.170 0.000 0.896 224 L HN 0.444 nan 8.230 nan 0.000 0.432 225 E N 0.622 120.679 120.200 -0.240 0.000 2.110 225 E HA -0.190 4.169 4.350 0.014 0.000 0.193 225 E C 2.196 178.798 176.600 0.003 0.000 0.988 225 E CA 1.124 57.543 56.400 0.032 0.000 0.804 225 E CB -0.208 29.546 29.700 0.090 0.000 0.745 225 E HN 0.341 nan 8.360 nan 0.000 0.458 226 L N -0.056 121.135 121.223 -0.052 0.000 2.042 226 L HA -0.221 4.127 4.340 0.014 0.000 0.210 226 L C 2.459 179.321 176.870 -0.013 0.000 1.076 226 L CA 1.105 55.930 54.840 -0.026 0.000 0.749 226 L CB -0.487 41.552 42.059 -0.035 0.000 0.893 226 L HN 0.235 nan 8.230 nan 0.000 0.432 227 L N -0.326 120.875 121.223 -0.036 0.000 2.046 227 L HA -0.246 4.102 4.340 0.014 0.000 0.208 227 L C 2.703 179.599 176.870 0.043 0.000 1.077 227 L CA 1.392 56.240 54.840 0.013 0.000 0.747 227 L CB -0.573 41.493 42.059 0.012 0.000 0.896 227 L HN 0.276 nan 8.230 nan 0.000 0.432 228 K N -0.104 120.333 120.400 0.062 0.000 2.063 228 K HA -0.183 4.145 4.320 0.014 0.000 0.208 228 K C 2.016 178.650 176.600 0.056 0.000 1.048 228 K CA 1.988 58.336 56.287 0.102 0.000 0.928 228 K CB -0.062 32.555 32.500 0.195 0.000 0.713 228 K HN 0.208 nan 8.250 nan 0.000 0.442 229 T N 0.614 115.192 114.554 0.040 0.000 2.708 229 T HA -0.129 4.229 4.350 0.014 0.000 0.266 229 T C 1.866 176.567 174.700 0.002 0.000 1.037 229 T CA 1.381 63.490 62.100 0.014 0.000 1.146 229 T CB -0.313 68.560 68.868 0.007 0.000 0.865 229 T HN 0.428 nan 8.240 nan 0.000 0.435 230 A N 0.953 123.784 122.820 0.019 0.000 1.898 230 A HA 0.020 4.349 4.320 0.014 0.000 0.216 230 A C 2.286 179.873 177.584 0.005 0.000 1.181 230 A CA 1.101 53.158 52.037 0.032 0.000 0.620 230 A CB -0.749 18.290 19.000 0.065 0.000 0.819 230 A HN 0.514 nan 8.150 nan 0.000 0.442 231 I N -0.773 119.814 120.570 0.028 0.000 2.226 231 I HA -0.277 3.901 4.170 0.014 0.000 0.245 231 I C 2.748 178.850 176.117 -0.026 0.000 1.100 231 I CA 1.777 63.102 61.300 0.041 0.000 1.374 231 I CB -0.211 37.832 38.000 0.072 0.000 1.057 231 I HN 0.397 nan 8.210 nan 0.000 0.413 232 Q N 1.261 121.037 119.800 -0.041 0.000 2.079 232 Q HA -0.125 4.223 4.340 0.014 0.000 0.200 232 Q C 2.155 178.058 176.000 -0.161 0.000 0.974 232 Q CA 2.119 57.875 55.803 -0.079 0.000 0.840 232 Q CB -0.323 28.389 28.738 -0.044 0.000 0.898 232 Q HN 0.473 nan 8.270 nan 0.000 0.430 233 A N 0.170 122.876 122.820 -0.189 0.000 1.933 233 A HA -0.014 4.314 4.320 0.014 0.000 0.218 233 A C 2.210 179.383 177.584 -0.686 0.000 1.175 233 A CA 1.738 53.581 52.037 -0.324 0.000 0.628 233 A CB -0.979 17.905 19.000 -0.193 0.000 0.814 233 A HN 0.501 nan 8.150 nan 0.000 0.444 234 A N -1.857 120.562 122.820 -0.668 0.000 2.119 234 A HA 0.378 4.706 4.320 0.014 0.000 0.216 234 A C 1.850 179.049 177.584 -0.642 0.000 1.152 234 A CA 1.360 53.037 52.037 -0.599 0.000 0.708 234 A CB -0.861 18.072 19.000 -0.112 0.000 0.805 234 A HN 1.944 nan 8.150 nan 0.000 0.460 235 G N -2.422 106.066 108.800 -0.520 0.000 2.142 235 G HA2 -0.275 3.693 3.960 0.014 0.000 0.225 235 G HA3 -0.275 3.693 3.960 0.014 0.000 0.225 235 G C 0.034 174.570 174.900 -0.607 0.000 1.015 235 G CA 0.404 45.183 45.100 -0.536 0.000 0.716 235 G HN 0.632 nan 8.290 nan 0.000 0.508 236 Y N -0.683 119.588 120.300 -0.048 0.000 2.699 236 Y HA 0.275 4.833 4.550 0.013 0.000 0.282 236 Y C -0.834 175.059 175.900 -0.011 0.000 1.058 236 Y CA -1.149 56.936 58.100 -0.025 0.000 1.194 236 Y CB 0.952 39.398 38.460 -0.023 0.000 1.193 236 Y HN 0.233 nan 8.280 nan 0.000 0.562 237 P HA -0.160 nan 4.420 nan 0.000 0.222 237 P C 0.602 177.945 177.300 0.073 0.000 1.147 237 P CA 1.545 64.684 63.100 0.066 0.000 0.790 237 P CB 0.295 32.012 31.700 0.028 0.000 0.780 238 D N -0.493 119.955 120.400 0.080 0.000 2.340 238 D HA -0.033 4.615 4.640 0.014 0.000 0.220 238 D C 1.224 177.573 176.300 0.082 0.000 1.039 238 D CA 0.449 54.492 54.000 0.072 0.000 0.866 238 D CB -0.168 40.669 40.800 0.061 0.000 0.913 238 D HN 0.233 nan 8.370 nan 0.000 0.523 239 K N -0.234 120.227 120.400 0.102 0.000 2.481 239 K HA 0.226 4.554 4.320 0.014 0.000 0.210 239 K C -0.330 176.293 176.600 0.038 0.000 1.161 239 K CA -0.062 56.268 56.287 0.072 0.000 1.023 239 K CB 2.460 35.000 32.500 0.067 0.000 0.971 239 K HN -0.075 nan 8.250 nan 0.000 0.577 240 V N 2.471 122.419 119.914 0.056 0.000 2.555 240 V HA 0.376 4.504 4.120 0.014 0.000 0.302 240 V C -0.088 176.026 176.094 0.034 0.000 1.038 240 V CA -0.936 61.383 62.300 0.032 0.000 0.887 240 V CB 1.764 33.621 31.823 0.058 0.000 0.991 240 V HN -0.004 nan 8.190 nan 0.000 0.434 241 V N 2.558 122.471 119.914 -0.002 0.000 3.158 241 V HA 0.732 4.861 4.120 0.014 0.000 0.315 241 V C -0.646 175.446 176.094 -0.003 0.000 1.148 241 V CA -0.990 61.315 62.300 0.008 0.000 1.042 241 V CB 2.296 34.116 31.823 -0.006 0.000 1.101 241 V HN 0.646 nan 8.190 nan 0.000 0.448 242 I N 0.901 121.482 120.570 0.019 0.000 2.433 242 I HA 0.753 4.932 4.170 0.014 0.000 0.292 242 I C 0.520 176.635 176.117 -0.004 0.000 1.001 242 I CA -0.375 60.937 61.300 0.020 0.000 1.119 242 I CB 1.858 39.885 38.000 0.045 0.000 1.289 242 I HN 0.968 nan 8.210 nan 0.000 0.438 243 G N 5.927 114.711 108.800 -0.027 0.000 2.454 243 G HA2 0.846 4.814 3.960 0.014 0.000 0.329 243 G HA3 0.846 4.814 3.960 0.014 0.000 0.329 243 G C -0.966 173.873 174.900 -0.102 0.000 1.177 243 G CA -0.649 44.422 45.100 -0.049 0.000 0.951 243 G HN 0.442 nan 8.290 nan 0.000 0.485 244 M N 0.774 120.278 119.600 -0.160 0.000 2.518 244 M HA 0.329 4.817 4.480 0.014 0.000 0.300 244 M C -1.762 174.389 176.300 -0.249 0.000 1.175 244 M CA -0.808 54.310 55.300 -0.304 0.000 0.890 244 M CB 3.003 35.368 32.600 -0.392 0.000 1.710 244 M HN 0.475 nan 8.290 nan 0.000 0.453 245 D N 1.506 121.749 120.400 -0.263 0.000 2.462 245 D HA 0.372 5.021 4.640 0.014 0.000 0.245 245 D C 0.136 176.323 176.300 -0.190 0.000 1.122 245 D CA -0.410 53.482 54.000 -0.179 0.000 0.864 245 D CB 1.708 42.460 40.800 -0.080 0.000 1.098 245 D HN 0.330 nan 8.370 nan 0.000 0.541 246 V N 3.457 123.250 119.914 -0.201 0.000 2.453 246 V HA -0.000 4.128 4.120 0.014 0.000 0.247 246 V C 1.500 177.585 176.094 -0.014 0.000 1.048 246 V CA 1.091 63.337 62.300 -0.090 0.000 1.049 246 V CB -1.092 30.640 31.823 -0.151 0.000 0.672 246 V HN 0.932 nan 8.190 nan 0.000 0.457 247 A N 0.077 122.832 122.820 -0.108 0.000 2.560 247 A HA -0.207 4.121 4.320 0.014 0.000 0.299 247 A C 1.562 178.968 177.584 -0.297 0.000 1.484 247 A CA 0.898 52.867 52.037 -0.114 0.000 0.749 247 A CB -1.585 17.410 19.000 -0.009 0.000 1.072 247 A HN 1.069 nan 8.150 nan 0.000 0.426 248 A N -0.160 122.376 122.820 -0.475 0.000 2.070 248 A HA 0.107 4.435 4.320 0.014 0.000 0.220 248 A C 2.306 179.456 177.584 -0.723 0.000 1.159 248 A CA 2.033 53.487 52.037 -0.973 0.000 0.656 248 A CB -0.593 17.991 19.000 -0.694 0.000 0.800 248 A HN 1.422 nan 8.150 nan 0.000 0.453 249 S N 0.244 115.732 115.700 -0.354 0.000 2.419 249 S HA -0.140 4.339 4.470 0.014 0.000 0.235 249 S C 1.627 176.085 174.600 -0.236 0.000 1.019 249 S CA 1.280 59.356 58.200 -0.207 0.000 0.982 249 S CB -0.233 62.906 63.200 -0.102 0.000 0.789 249 S HN 0.628 nan 8.310 nan 0.000 0.490 250 E N 0.877 120.875 120.200 -0.337 0.000 2.338 250 E HA -0.066 4.293 4.350 0.014 0.000 0.197 250 E C 0.961 177.243 176.600 -0.531 0.000 1.007 250 E CA 0.694 56.889 56.400 -0.342 0.000 0.849 250 E CB -0.150 29.397 29.700 -0.255 0.000 0.774 250 E HN 0.885 nan 8.360 nan 0.000 0.506 251 F N -2.729 116.959 119.950 -0.438 0.000 2.775 251 F HA 0.293 4.828 4.527 0.013 0.000 0.313 251 F C 0.054 175.767 175.800 -0.146 0.000 1.121 251 F CA -1.277 56.440 58.000 -0.472 0.000 1.206 251 F CB -0.302 38.370 39.000 -0.545 0.000 1.052 251 F HN -0.285 nan 8.300 nan 0.000 0.524 252 Y N 4.001 124.125 120.300 -0.293 0.000 2.402 252 Y HA 0.556 5.114 4.550 0.013 0.000 0.333 252 Y C -0.263 175.465 175.900 -0.287 0.000 1.076 252 Y CA -1.057 56.792 58.100 -0.419 0.000 1.299 252 Y CB 0.471 38.692 38.460 -0.398 0.000 1.197 252 Y HN 0.103 nan 8.280 nan 0.000 0.517 253 R N 5.187 125.346 120.500 -0.568 0.000 2.500 253 R HA 0.191 4.539 4.340 0.014 0.000 0.299 253 R C -0.576 175.454 176.300 -0.448 0.000 1.038 253 R CA -0.749 55.110 56.100 -0.402 0.000 0.903 253 R CB 0.820 30.964 30.300 -0.261 0.000 1.177 253 R HN 0.840 nan 8.270 nan 0.000 0.455 254 N N 1.678 120.120 118.700 -0.430 0.000 2.707 254 N HA -0.233 4.515 4.740 0.014 0.000 0.253 254 N C 0.794 176.089 175.510 -0.358 0.000 0.998 254 N CA 1.657 54.524 53.050 -0.305 0.000 0.751 254 N CB -0.743 37.667 38.487 -0.128 0.000 0.920 254 N HN 1.097 nan 8.380 nan 0.000 0.539 255 G N -1.726 106.648 108.800 -0.711 0.000 2.179 255 G HA2 -0.344 3.624 3.960 0.014 0.000 0.260 255 G HA3 -0.344 3.624 3.960 0.014 0.000 0.260 255 G C 0.176 174.920 174.900 -0.259 0.000 0.977 255 G CA 1.061 45.898 45.100 -0.439 0.000 0.641 255 G HN 0.587 nan 8.290 nan 0.000 0.533 256 K N -1.451 118.714 120.400 -0.392 0.000 2.349 256 K HA 0.740 5.068 4.320 0.014 0.000 0.243 256 K C -1.222 175.179 176.600 -0.332 0.000 1.058 256 K CA -1.027 55.176 56.287 -0.140 0.000 0.871 256 K CB 1.379 33.915 32.500 0.059 0.000 1.337 256 K HN 0.054 nan 8.250 nan 0.000 0.469 257 Y N 0.109 120.488 120.300 0.131 0.000 2.409 257 Y HA 0.206 4.764 4.550 0.013 0.000 0.343 257 Y C -0.780 175.145 175.900 0.041 0.000 0.973 257 Y CA -0.809 57.420 58.100 0.215 0.000 1.064 257 Y CB 1.814 40.486 38.460 0.354 0.000 1.207 257 Y HN 0.450 nan 8.280 nan 0.000 0.452 258 D N 3.637 124.107 120.400 0.117 0.000 2.472 258 D HA 0.254 4.902 4.640 0.014 0.000 0.234 258 D C -0.051 176.213 176.300 -0.059 0.000 1.088 258 D CA -0.122 53.841 54.000 -0.061 0.000 0.882 258 D CB 0.826 41.479 40.800 -0.246 0.000 1.037 258 D HN 0.633 nan 8.370 nan 0.000 0.520 259 L N 2.274 123.426 121.223 -0.118 0.000 2.675 259 L HA 0.146 4.494 4.340 0.014 0.000 0.239 259 L C 0.645 177.473 176.870 -0.070 0.000 1.151 259 L CA 0.362 55.062 54.840 -0.233 0.000 0.905 259 L CB 0.085 42.037 42.059 -0.179 0.000 1.057 259 L HN 0.249 nan 8.230 nan 0.000 0.435 260 D N -0.814 119.599 120.400 0.021 0.000 2.908 260 D HA 0.022 4.671 4.640 0.014 0.000 0.361 260 D C 1.095 177.408 176.300 0.021 0.000 1.416 260 D CA -0.450 53.547 54.000 -0.005 0.000 0.796 260 D CB 0.189 40.993 40.800 0.007 0.000 1.185 260 D HN 0.208 nan 8.370 nan 0.000 0.451 261 F N 0.132 120.065 119.950 -0.029 0.000 2.502 261 F HA 0.209 4.744 4.527 0.014 0.000 0.298 261 F C 1.327 177.145 175.800 0.029 0.000 1.111 261 F CA 0.536 58.548 58.000 0.020 0.000 1.445 261 F CB -0.046 38.987 39.000 0.055 0.000 1.081 261 F HN -0.138 nan 8.300 nan 0.000 0.558 262 K N 0.634 120.652 120.400 -0.636 0.000 2.444 262 K HA 0.163 4.491 4.320 0.014 0.000 0.193 262 K C 0.351 176.846 176.600 -0.175 0.000 1.024 262 K CA 0.047 56.078 56.287 -0.426 0.000 1.077 262 K CB 0.093 32.264 32.500 -0.548 0.000 0.833 262 K HN 0.170 nan 8.250 nan 0.000 0.517 263 S N 1.620 117.256 115.700 -0.108 0.000 2.672 263 S HA 0.317 4.795 4.470 0.014 0.000 0.276 263 S C -2.442 172.158 174.600 -0.000 0.000 1.207 263 S CA -1.296 56.877 58.200 -0.045 0.000 1.002 263 S CB 1.054 64.236 63.200 -0.031 0.000 0.998 263 S HN -0.071 nan 8.310 nan 0.000 0.542 264 P HA 0.092 nan 4.420 nan 0.000 0.266 264 P C -0.853 176.470 177.300 0.039 0.000 1.195 264 P CA -0.096 63.016 63.100 0.020 0.000 0.768 264 P CB 0.160 31.866 31.700 0.011 0.000 0.838 265 D N 2.074 122.505 120.400 0.052 0.000 2.571 265 D HA 0.049 4.697 4.640 0.014 0.000 0.231 265 D C 0.072 176.395 176.300 0.037 0.000 1.133 265 D CA 1.354 55.398 54.000 0.072 0.000 0.862 265 D CB -0.055 40.782 40.800 0.062 0.000 1.179 265 D HN 0.280 nan 8.370 nan 0.000 0.474 266 D N 2.013 122.433 120.400 0.032 0.000 2.351 266 D HA 0.161 4.810 4.640 0.014 0.000 0.235 266 D C -2.313 173.863 176.300 -0.206 0.000 1.331 266 D CA -1.440 52.533 54.000 -0.046 0.000 0.959 266 D CB 1.345 42.137 40.800 -0.014 0.000 1.432 266 D HN -0.077 nan 8.370 nan 0.000 0.544 267 P HA -0.018 nan 4.420 nan 0.000 0.222 267 P C 1.185 178.166 177.300 -0.532 0.000 1.147 267 P CA 0.807 63.404 63.100 -0.838 0.000 0.790 267 P CB 0.286 31.725 31.700 -0.435 0.000 0.780 268 A N 1.039 123.717 122.820 -0.237 0.000 2.070 268 A HA -0.201 4.127 4.320 0.014 0.000 0.220 268 A C 2.189 179.741 177.584 -0.054 0.000 1.159 268 A CA 1.329 53.299 52.037 -0.112 0.000 0.656 268 A CB -1.005 17.957 19.000 -0.063 0.000 0.800 268 A HN 0.300 nan 8.150 nan 0.000 0.453 269 R N -0.701 119.779 120.500 -0.034 0.000 2.297 269 R HA 0.067 4.415 4.340 0.014 0.000 0.197 269 R C -0.105 176.307 176.300 0.186 0.000 0.943 269 R CA -0.007 56.137 56.100 0.073 0.000 1.038 269 R CB -0.517 29.837 30.300 0.091 0.000 0.957 269 R HN 0.667 nan 8.270 nan 0.000 0.484 270 H N 1.622 120.718 119.070 0.042 0.000 2.707 270 H HA 0.236 4.800 4.556 0.014 0.000 0.359 270 H C 0.293 175.663 175.328 0.071 0.000 1.113 270 H CA -0.260 55.828 56.048 0.065 0.000 1.422 270 H CB 1.071 30.861 29.762 0.046 0.000 1.443 270 H HN 0.211 nan 8.280 nan 0.000 0.591 271 I N -1.164 119.545 120.570 0.232 0.000 2.740 271 I HA 0.387 4.565 4.170 0.014 0.000 0.303 271 I C 0.378 176.629 176.117 0.223 0.000 1.044 271 I CA -1.105 60.297 61.300 0.171 0.000 1.064 271 I CB 2.249 40.313 38.000 0.107 0.000 1.249 271 I HN 0.516 nan 8.210 nan 0.000 0.433 272 T N 1.181 115.835 114.554 0.166 0.000 2.860 272 T HA 0.254 4.612 4.350 0.014 0.000 0.299 272 T C 1.319 176.162 174.700 0.239 0.000 1.045 272 T CA 0.011 62.227 62.100 0.193 0.000 1.071 272 T CB 1.187 70.123 68.868 0.113 0.000 0.985 272 T HN 0.922 nan 8.240 nan 0.000 0.537 273 G N 0.712 109.691 108.800 0.299 0.000 2.442 273 G HA2 -0.195 3.773 3.960 0.014 0.000 0.219 273 G HA3 -0.195 3.773 3.960 0.014 0.000 0.219 273 G C 1.259 176.171 174.900 0.019 0.000 1.141 273 G CA 0.749 45.954 45.100 0.175 0.000 0.763 273 G HN 0.774 nan 8.290 nan 0.000 0.554 274 E N 0.527 120.742 120.200 0.025 0.000 2.051 274 E HA -0.022 4.337 4.350 0.014 0.000 0.192 274 E C 2.533 179.138 176.600 0.009 0.000 0.991 274 E CA 0.785 57.195 56.400 0.018 0.000 0.799 274 E CB -0.119 29.597 29.700 0.027 0.000 0.748 274 E HN 0.087 nan 8.360 nan 0.000 0.449 275 K N 0.357 120.761 120.400 0.005 0.000 2.057 275 K HA -0.077 4.251 4.320 0.014 0.000 0.207 275 K C 2.026 178.548 176.600 -0.130 0.000 1.049 275 K CA 0.556 56.823 56.287 -0.033 0.000 0.931 275 K CB -0.655 31.843 32.500 -0.003 0.000 0.714 275 K HN 0.137 nan 8.250 nan 0.000 0.440 276 L N 0.546 121.672 121.223 -0.163 0.000 2.046 276 L HA -0.064 4.284 4.340 0.014 0.000 0.208 276 L C 2.009 178.444 176.870 -0.725 0.000 1.077 276 L CA 2.294 56.867 54.840 -0.445 0.000 0.747 276 L CB -1.166 40.635 42.059 -0.430 0.000 0.896 276 L HN 0.240 nan 8.230 nan 0.000 0.432 277 G N -1.155 107.475 108.800 -0.284 0.000 2.440 277 G HA2 -0.247 3.721 3.960 0.014 0.000 0.218 277 G HA3 -0.247 3.721 3.960 0.014 0.000 0.218 277 G C 1.425 176.348 174.900 0.038 0.000 1.154 277 G CA 0.678 45.746 45.100 -0.052 0.000 0.767 277 G HN 0.413 nan 8.290 nan 0.000 0.552 278 E N 0.043 120.218 120.200 -0.042 0.000 2.106 278 E HA -0.069 4.289 4.350 0.014 0.000 0.192 278 E C 2.464 178.981 176.600 -0.139 0.000 0.984 278 E CA 0.413 56.794 56.400 -0.032 0.000 0.806 278 E CB -0.502 29.180 29.700 -0.031 0.000 0.750 278 E HN 0.398 nan 8.360 nan 0.000 0.458 279 L N 0.328 121.355 121.223 -0.326 0.000 2.046 279 L HA -0.197 4.151 4.340 0.014 0.000 0.208 279 L C 2.100 178.544 176.870 -0.710 0.000 1.077 279 L CA 1.621 56.142 54.840 -0.532 0.000 0.747 279 L CB -0.671 41.003 42.059 -0.641 0.000 0.896 279 L HN 0.041 nan 8.230 nan 0.000 0.432 280 Y N 0.249 120.273 120.300 -0.461 0.000 2.181 280 Y HA -0.218 4.340 4.550 0.014 0.000 0.288 280 Y C 2.512 178.410 175.900 -0.004 0.000 1.146 280 Y CA 1.288 59.222 58.100 -0.277 0.000 1.164 280 Y CB -0.945 37.453 38.460 -0.103 0.000 0.982 280 Y HN 0.220 nan 8.280 nan 0.000 0.515 281 K N 0.045 120.573 120.400 0.212 0.000 2.147 281 K HA -0.164 4.165 4.320 0.014 0.000 0.205 281 K C 2.357 179.029 176.600 0.119 0.000 1.049 281 K CA 1.617 58.007 56.287 0.171 0.000 0.936 281 K CB -0.305 32.276 32.500 0.134 0.000 0.722 281 K HN 0.388 nan 8.250 nan 0.000 0.446 282 S N 0.564 116.289 115.700 0.041 0.000 2.368 282 S HA -0.127 4.351 4.470 0.014 0.000 0.224 282 S C 1.876 176.644 174.600 0.280 0.000 1.029 282 S CA 0.759 59.013 58.200 0.091 0.000 0.988 282 S CB -0.462 62.756 63.200 0.031 0.000 0.838 282 S HN 0.089 nan 8.310 nan 0.000 0.462 283 F N 2.035 122.121 119.950 0.226 0.000 2.126 283 F HA 0.107 4.643 4.527 0.014 0.000 0.299 283 F C 2.251 178.212 175.800 0.269 0.000 1.096 283 F CA -0.089 58.088 58.000 0.295 0.000 1.255 283 F CB -1.104 38.039 39.000 0.239 0.000 0.997 283 F HN 0.215 nan 8.300 nan 0.000 0.479 284 I N -0.308 120.496 120.570 0.391 0.000 2.315 284 I HA -0.271 3.908 4.170 0.014 0.000 0.248 284 I C 2.451 178.678 176.117 0.183 0.000 1.117 284 I CA 1.315 62.766 61.300 0.251 0.000 1.404 284 I CB -0.401 37.715 38.000 0.194 0.000 1.071 284 I HN 0.059 nan 8.210 nan 0.000 0.419 285 K N 0.935 121.432 120.400 0.161 0.000 2.167 285 K HA -0.058 4.270 4.320 0.014 0.000 0.203 285 K C 1.315 177.949 176.600 0.057 0.000 1.052 285 K CA 1.366 57.709 56.287 0.093 0.000 0.956 285 K CB 0.108 32.652 32.500 0.073 0.000 0.735 285 K HN 0.328 nan 8.250 nan 0.000 0.451 286 N N -1.506 117.237 118.700 0.072 0.000 2.220 286 N HA 0.091 4.839 4.740 0.014 0.000 0.195 286 N C -0.923 174.338 175.510 -0.415 0.000 1.123 286 N CA -0.018 52.951 53.050 -0.135 0.000 0.874 286 N CB 0.610 39.011 38.487 -0.142 0.000 0.995 286 N HN 0.001 nan 8.380 nan 0.000 0.498 287 Y N -0.618 119.747 120.300 0.107 0.000 2.609 287 Y HA 0.388 4.947 4.550 0.014 0.000 0.342 287 Y C -2.236 173.712 175.900 0.080 0.000 1.058 287 Y CA -2.353 55.796 58.100 0.082 0.000 1.055 287 Y CB 1.601 40.105 38.460 0.073 0.000 1.292 287 Y HN -0.173 nan 8.280 nan 0.000 0.476 288 P HA 0.093 nan 4.420 nan 0.000 0.218 288 P C -0.741 176.643 177.300 0.140 0.000 1.793 288 P CA 0.242 63.433 63.100 0.151 0.000 0.941 288 P CB -0.300 31.470 31.700 0.116 0.000 1.919 289 V N 2.280 122.294 119.914 0.167 0.000 2.427 289 V HA 0.014 4.143 4.120 0.014 0.000 0.268 289 V C 1.808 177.974 176.094 0.119 0.000 1.046 289 V CA 0.212 62.591 62.300 0.131 0.000 0.970 289 V CB 1.282 33.204 31.823 0.164 0.000 1.001 289 V HN 0.234 nan 8.190 nan 0.000 0.476 290 V N 1.633 121.609 119.914 0.103 0.000 3.556 290 V HA 0.483 4.612 4.120 0.014 0.000 0.287 290 V C 0.485 176.661 176.094 0.138 0.000 1.422 290 V CA 0.408 62.792 62.300 0.139 0.000 1.038 290 V CB 0.723 32.672 31.823 0.211 0.000 0.850 290 V HN 0.680 nan 8.190 nan 0.000 0.437 291 S N 0.077 115.826 115.700 0.081 0.000 2.562 291 S HA 0.767 5.245 4.470 0.014 0.000 0.274 291 S C -1.318 173.260 174.600 -0.037 0.000 1.160 291 S CA -0.490 57.739 58.200 0.049 0.000 0.933 291 S CB 1.509 64.769 63.200 0.099 0.000 1.100 291 S HN 0.360 nan 8.310 nan 0.000 0.468 292 I N 3.475 123.992 120.570 -0.089 0.000 2.478 292 I HA 0.442 4.620 4.170 0.014 0.000 0.287 292 I C -0.243 175.741 176.117 -0.221 0.000 1.042 292 I CA -0.535 60.633 61.300 -0.218 0.000 1.067 292 I CB 1.989 39.757 38.000 -0.385 0.000 1.233 292 I HN 0.625 nan 8.210 nan 0.000 0.431 293 E N 5.779 125.852 120.200 -0.211 0.000 2.191 293 E HA 0.171 4.529 4.350 0.014 0.000 0.278 293 E C -0.810 175.666 176.600 -0.207 0.000 0.972 293 E CA -0.462 55.859 56.400 -0.132 0.000 0.804 293 E CB 0.953 30.613 29.700 -0.066 0.000 1.110 293 E HN 0.516 nan 8.360 nan 0.000 0.394 294 D N 4.400 124.742 120.400 -0.097 0.000 2.740 294 D HA -0.145 4.503 4.640 0.014 0.000 0.231 294 D C -1.779 174.160 176.300 -0.601 0.000 1.194 294 D CA 0.423 54.329 54.000 -0.157 0.000 0.673 294 D CB -0.407 40.376 40.800 -0.029 0.000 0.995 294 D HN 0.477 nan 8.370 nan 0.000 0.411 295 P HA -0.111 nan 4.420 nan 0.000 0.222 295 P C 0.308 176.635 177.300 -1.621 0.000 1.147 295 P CA 1.063 63.306 63.100 -1.428 0.000 0.790 295 P CB 0.259 30.846 31.700 -1.854 0.000 0.780 296 F N -1.029 118.327 119.950 -0.989 0.000 2.650 296 F HA 0.363 4.899 4.527 0.014 0.000 0.320 296 F C 0.508 176.135 175.800 -0.289 0.000 1.091 296 F CA -1.538 56.033 58.000 -0.714 0.000 0.962 296 F CB -0.067 38.439 39.000 -0.823 0.000 1.363 296 F HN -0.364 nan 8.300 nan 0.000 0.482 297 D N 0.695 121.104 120.400 0.016 0.000 2.449 297 D HA 0.025 4.673 4.640 0.014 0.000 0.236 297 D C 1.106 177.415 176.300 0.015 0.000 1.149 297 D CA 0.297 54.197 54.000 -0.167 0.000 0.878 297 D CB 0.853 41.172 40.800 -0.801 0.000 1.198 297 D HN 0.644 nan 8.370 nan 0.000 0.446 298 Q N 1.311 121.073 119.800 -0.064 0.000 2.368 298 Q HA -0.165 4.183 4.340 0.014 0.000 0.210 298 Q C -0.049 175.729 176.000 -0.371 0.000 0.982 298 Q CA 1.302 57.004 55.803 -0.168 0.000 0.884 298 Q CB 0.139 28.824 28.738 -0.089 0.000 0.933 298 Q HN 0.463 nan 8.270 nan 0.000 0.460 299 D N 0.268 120.516 120.400 -0.253 0.000 2.469 299 D HA 0.023 4.671 4.640 0.014 0.000 0.215 299 D C -0.382 175.822 176.300 -0.160 0.000 1.154 299 D CA 0.040 53.914 54.000 -0.210 0.000 0.832 299 D CB 0.333 41.165 40.800 0.055 0.000 1.008 299 D HN 0.170 nan 8.370 nan 0.000 0.506 300 D N -0.131 120.164 120.400 -0.175 0.000 3.057 300 D HA 0.029 4.677 4.640 0.014 0.000 0.246 300 D C 0.923 177.312 176.300 0.149 0.000 1.238 300 D CA -0.453 53.547 54.000 0.001 0.000 0.949 300 D CB -0.351 40.406 40.800 -0.072 0.000 1.086 300 D HN 0.075 nan 8.370 nan 0.000 0.487 301 W N 1.322 122.698 121.300 0.126 0.000 2.335 301 W HA -0.197 4.472 4.660 0.014 0.000 0.311 301 W C 2.470 179.064 176.519 0.124 0.000 1.213 301 W CA 1.256 58.652 57.345 0.085 0.000 1.274 301 W CB -0.433 29.025 29.460 -0.003 0.000 1.148 301 W HN 0.313 nan 8.180 nan 0.000 0.498 302 A N -0.306 122.698 122.820 0.307 0.000 1.933 302 A HA -0.191 4.138 4.320 0.014 0.000 0.218 302 A C 1.862 179.509 177.584 0.106 0.000 1.175 302 A CA 2.330 54.477 52.037 0.183 0.000 0.628 302 A CB -1.220 17.854 19.000 0.123 0.000 0.814 302 A HN 0.271 nan 8.150 nan 0.000 0.444 303 T N -1.590 112.973 114.554 0.014 0.000 2.812 303 T HA -0.163 4.195 4.350 0.014 0.000 0.264 303 T C 1.494 176.030 174.700 -0.274 0.000 1.042 303 T CA 1.315 63.252 62.100 -0.272 0.000 1.140 303 T CB -0.342 68.174 68.868 -0.586 0.000 0.870 303 T HN 0.690 nan 8.240 nan 0.000 0.445 304 W N 1.796 122.991 121.300 -0.175 0.000 2.333 304 W HA -0.140 4.528 4.660 0.013 0.000 0.316 304 W C 2.836 179.445 176.519 0.150 0.000 1.215 304 W CA 1.342 58.750 57.345 0.106 0.000 1.278 304 W CB -1.270 28.250 29.460 0.101 0.000 1.154 304 W HN 0.145 nan 8.180 nan 0.000 0.486 305 T N -0.468 114.305 114.554 0.366 0.000 2.684 305 T HA -0.217 4.141 4.350 0.014 0.000 0.267 305 T C 1.890 176.694 174.700 0.174 0.000 1.036 305 T CA 1.997 64.244 62.100 0.246 0.000 1.148 305 T CB -0.709 68.281 68.868 0.202 0.000 0.863 305 T HN 0.025 nan 8.240 nan 0.000 0.436 306 S N 0.715 116.499 115.700 0.140 0.000 2.368 306 S HA -0.019 4.460 4.470 0.014 0.000 0.224 306 S C 1.639 176.314 174.600 0.125 0.000 1.029 306 S CA 0.845 59.103 58.200 0.097 0.000 0.988 306 S CB -0.468 62.767 63.200 0.059 0.000 0.838 306 S HN 0.486 nan 8.310 nan 0.000 0.462 307 F N 2.262 122.231 119.950 0.032 0.000 2.075 307 F HA -0.076 4.459 4.527 0.014 0.000 0.297 307 F C 1.950 177.812 175.800 0.103 0.000 1.113 307 F CA 1.027 59.085 58.000 0.096 0.000 1.218 307 F CB -0.577 38.567 39.000 0.241 0.000 0.984 307 F HN 0.146 nan 8.300 nan 0.000 0.472 308 L N 0.612 121.917 121.223 0.137 0.000 2.079 308 L HA -0.190 4.158 4.340 0.014 0.000 0.210 308 L C 2.621 179.442 176.870 -0.081 0.000 1.081 308 L CA 2.289 57.130 54.840 0.002 0.000 0.752 308 L CB -1.259 40.872 42.059 0.121 0.000 0.896 308 L HN 0.353 nan 8.230 nan 0.000 0.433 309 S N -1.554 114.130 115.700 -0.027 0.000 2.442 309 S HA -0.026 4.453 4.470 0.014 0.000 0.236 309 S C 1.728 176.284 174.600 -0.073 0.000 1.007 309 S CA 0.686 58.868 58.200 -0.030 0.000 0.965 309 S CB -0.943 62.261 63.200 0.006 0.000 0.773 309 S HN 0.504 nan 8.310 nan 0.000 0.504 310 G N 0.904 109.621 108.800 -0.139 0.000 3.277 310 G HA2 0.457 4.426 3.960 0.014 0.000 0.243 310 G HA3 0.457 4.426 3.960 0.014 0.000 0.243 310 G C 0.093 174.863 174.900 -0.217 0.000 1.107 310 G CA 0.300 45.310 45.100 -0.150 0.000 0.771 310 G HN 0.791 nan 8.290 nan 0.000 0.544 311 V N -1.679 118.067 119.914 -0.279 0.000 2.914 311 V HA 0.639 4.767 4.120 0.014 0.000 0.314 311 V C -0.004 176.003 176.094 -0.144 0.000 1.084 311 V CA -0.947 61.200 62.300 -0.255 0.000 0.963 311 V CB 2.051 33.612 31.823 -0.435 0.000 1.025 311 V HN 0.083 nan 8.190 nan 0.000 0.432 312 N N 2.110 120.757 118.700 -0.089 0.000 2.214 312 N HA 0.203 4.952 4.740 0.014 0.000 0.214 312 N C 0.169 175.654 175.510 -0.042 0.000 1.132 312 N CA 0.238 53.254 53.050 -0.057 0.000 0.856 312 N CB -0.129 38.336 38.487 -0.037 0.000 1.020 312 N HN 0.970 nan 8.380 nan 0.000 0.509 313 I N -3.120 117.427 120.570 -0.038 0.000 3.223 313 I HA 0.383 4.561 4.170 0.014 0.000 0.317 313 I C 0.246 176.345 176.117 -0.030 0.000 1.050 313 I CA -1.280 60.014 61.300 -0.010 0.000 1.069 313 I CB 0.742 38.760 38.000 0.029 0.000 1.406 313 I HN -0.089 nan 8.210 nan 0.000 0.596 314 Q N 1.904 121.696 119.800 -0.013 0.000 2.304 314 Q HA 0.377 4.726 4.340 0.014 0.000 0.260 314 Q C -1.386 174.599 176.000 -0.024 0.000 0.965 314 Q CA -0.407 55.375 55.803 -0.035 0.000 0.898 314 Q CB 0.943 29.675 28.738 -0.010 0.000 1.196 314 Q HN 0.556 nan 8.270 nan 0.000 0.402 315 I N 5.290 125.831 120.570 -0.048 0.000 2.410 315 I HA 0.276 4.454 4.170 0.014 0.000 0.286 315 I C -0.739 175.362 176.117 -0.026 0.000 1.009 315 I CA -0.675 60.617 61.300 -0.014 0.000 1.111 315 I CB 1.447 39.488 38.000 0.068 0.000 1.262 315 I HN 0.434 nan 8.210 nan 0.000 0.443 316 V N 4.956 124.874 119.914 0.007 0.000 2.394 316 V HA 0.600 4.728 4.120 0.014 0.000 0.282 316 V C 0.849 177.015 176.094 0.119 0.000 1.031 316 V CA -0.703 61.603 62.300 0.010 0.000 0.881 316 V CB 1.582 33.410 31.823 0.008 0.000 0.982 316 V HN 0.877 nan 8.190 nan 0.000 0.451 317 G N 1.922 110.742 108.800 0.034 0.000 2.355 317 G HA2 0.417 4.385 3.960 0.014 0.000 0.276 317 G HA3 0.417 4.385 3.960 0.014 0.000 0.276 317 G C -0.090 174.837 174.900 0.046 0.000 1.198 317 G CA 0.051 45.157 45.100 0.009 0.000 0.876 317 G HN 0.795 nan 8.290 nan 0.000 0.478 318 D N 0.418 120.852 120.400 0.056 0.000 3.054 318 D HA -0.022 4.627 4.640 0.014 0.000 0.209 318 D C 1.456 177.771 176.300 0.025 0.000 1.527 318 D CA 0.037 54.065 54.000 0.046 0.000 1.427 318 D CB 0.052 40.883 40.800 0.051 0.000 1.059 318 D HN 0.181 nan 8.370 nan 0.000 0.243 319 D N 0.471 120.889 120.400 0.029 0.000 2.263 319 D HA -0.107 4.542 4.640 0.014 0.000 0.208 319 D C 2.070 178.337 176.300 -0.054 0.000 0.971 319 D CA 0.365 54.373 54.000 0.013 0.000 0.867 319 D CB 0.001 40.812 40.800 0.018 0.000 0.929 319 D HN 0.178 nan 8.370 nan 0.000 0.492 320 L N 0.643 121.781 121.223 -0.142 0.000 2.046 320 L HA -0.153 4.195 4.340 0.014 0.000 0.208 320 L C 2.222 178.933 176.870 -0.264 0.000 1.077 320 L CA 1.994 56.591 54.840 -0.405 0.000 0.747 320 L CB -0.540 41.003 42.059 -0.861 0.000 0.896 320 L HN 0.106 nan 8.230 nan 0.000 0.432 321 T N -6.203 108.275 114.554 -0.126 0.000 3.018 321 T HA 0.096 4.454 4.350 0.014 0.000 0.246 321 T C 1.158 175.859 174.700 0.001 0.000 1.026 321 T CA 0.404 62.486 62.100 -0.031 0.000 1.081 321 T CB -0.032 68.871 68.868 0.059 0.000 0.970 321 T HN -0.009 nan 8.240 nan 0.000 0.475 322 V N 2.445 122.373 119.914 0.023 0.000 4.935 322 V HA -0.287 3.841 4.120 0.014 0.000 0.273 322 V C 0.564 176.692 176.094 0.057 0.000 0.517 322 V CA 1.249 63.582 62.300 0.056 0.000 0.745 322 V CB -2.541 29.343 31.823 0.102 0.000 0.647 322 V HN 0.964 nan 8.190 nan 0.000 1.220 323 T N -0.239 114.346 114.554 0.052 0.000 3.799 323 T HA -0.289 4.069 4.350 0.014 0.000 0.358 323 T C 0.154 174.875 174.700 0.035 0.000 0.759 323 T CA 1.426 63.554 62.100 0.047 0.000 1.869 323 T CB -1.269 67.627 68.868 0.046 0.000 1.837 323 T HN 1.033 nan 8.240 nan 0.000 0.762 324 N N 0.666 119.383 118.700 0.029 0.000 2.417 324 N HA 0.246 4.995 4.740 0.014 0.000 0.274 324 N C -2.088 173.417 175.510 -0.009 0.000 0.987 324 N CA -2.245 50.819 53.050 0.023 0.000 0.912 324 N CB 2.234 40.746 38.487 0.041 0.000 1.177 324 N HN -0.107 nan 8.380 nan 0.000 0.490 325 P HA -0.103 nan 4.420 nan 0.000 0.216 325 P C 0.852 178.117 177.300 -0.058 0.000 1.150 325 P CA 1.491 64.564 63.100 -0.045 0.000 0.837 325 P CB 0.440 32.117 31.700 -0.040 0.000 0.786 326 K N -0.851 119.522 120.400 -0.045 0.000 2.057 326 K HA -0.056 4.272 4.320 0.014 0.000 0.206 326 K C 2.231 178.779 176.600 -0.086 0.000 1.050 326 K CA 0.952 57.202 56.287 -0.061 0.000 0.935 326 K CB -0.137 32.341 32.500 -0.036 0.000 0.715 326 K HN -0.004 nan 8.250 nan 0.000 0.439 327 R N 0.786 121.232 120.500 -0.091 0.000 2.075 327 R HA -0.037 4.311 4.340 0.014 0.000 0.232 327 R C 2.276 178.587 176.300 0.017 0.000 1.126 327 R CA 1.097 57.152 56.100 -0.074 0.000 0.963 327 R CB -0.588 29.623 30.300 -0.149 0.000 0.858 327 R HN 0.259 nan 8.270 nan 0.000 0.435 328 I N 0.864 121.428 120.570 -0.010 0.000 2.226 328 I HA -0.248 3.930 4.170 0.014 0.000 0.245 328 I C 2.591 178.653 176.117 -0.092 0.000 1.100 328 I CA 1.345 62.635 61.300 -0.017 0.000 1.374 328 I CB -0.485 37.455 38.000 -0.101 0.000 1.057 328 I HN 0.086 nan 8.210 nan 0.000 0.413 329 A N 0.173 122.921 122.820 -0.120 0.000 1.908 329 A HA -0.310 4.018 4.320 0.014 0.000 0.218 329 A C 2.321 179.833 177.584 -0.120 0.000 1.181 329 A CA 2.077 54.032 52.037 -0.136 0.000 0.627 329 A CB -0.761 18.166 19.000 -0.123 0.000 0.818 329 A HN 0.538 nan 8.150 nan 0.000 0.445 330 Q N -0.531 119.181 119.800 -0.145 0.000 2.050 330 Q HA -0.126 4.222 4.340 0.014 0.000 0.202 330 Q C 2.168 178.063 176.000 -0.174 0.000 0.980 330 Q CA 1.835 57.469 55.803 -0.283 0.000 0.840 330 Q CB -0.392 28.025 28.738 -0.535 0.000 0.898 330 Q HN 0.585 nan 8.270 nan 0.000 0.424 331 A N -0.102 122.780 122.820 0.103 0.000 1.933 331 A HA -0.133 4.195 4.320 0.014 0.000 0.218 331 A C 2.218 180.055 177.584 0.422 0.000 1.175 331 A CA 1.508 53.778 52.037 0.388 0.000 0.628 331 A CB -0.729 18.577 19.000 0.510 0.000 0.814 331 A HN 0.322 nan 8.150 nan 0.000 0.444 332 V N -0.040 120.041 119.914 0.277 0.000 2.261 332 V HA -0.285 3.843 4.120 0.014 0.000 0.246 332 V C 2.556 178.722 176.094 0.119 0.000 1.047 332 V CA 2.372 64.781 62.300 0.183 0.000 1.015 332 V CB -0.697 31.017 31.823 -0.180 0.000 0.642 332 V HN 0.792 nan 8.190 nan 0.000 0.446 333 E N 0.148 120.358 120.200 0.016 0.000 2.077 333 E HA -0.244 4.114 4.350 0.014 0.000 0.193 333 E C 2.046 178.652 176.600 0.009 0.000 0.989 333 E CA 1.326 57.717 56.400 -0.015 0.000 0.800 333 E CB -0.018 29.635 29.700 -0.078 0.000 0.746 333 E HN 0.555 nan 8.360 nan 0.000 0.452 334 K N 0.220 120.629 120.400 0.015 0.000 2.426 334 K HA 0.046 4.374 4.320 0.014 0.000 0.193 334 K C -0.089 176.587 176.600 0.126 0.000 1.028 334 K CA 0.089 56.401 56.287 0.043 0.000 1.047 334 K CB 0.268 32.767 32.500 -0.002 0.000 0.821 334 K HN 0.012 nan 8.250 nan 0.000 0.513 335 K N -0.084 120.415 120.400 0.165 0.000 3.278 335 K HA -0.245 4.083 4.320 0.014 0.000 0.270 335 K C 0.634 177.348 176.600 0.190 0.000 0.955 335 K CA 0.234 56.631 56.287 0.183 0.000 0.723 335 K CB -1.325 31.253 32.500 0.131 0.000 1.382 335 K HN 0.347 nan 8.250 nan 0.000 0.461 336 A N -0.343 122.616 122.820 0.231 0.000 1.929 336 A HA -0.042 4.286 4.320 0.014 0.000 0.216 336 A C 1.160 178.891 177.584 0.245 0.000 1.176 336 A CA 1.405 53.598 52.037 0.260 0.000 0.628 336 A CB -0.087 19.030 19.000 0.195 0.000 0.816 336 A HN 0.827 nan 8.150 nan 0.000 0.444 337 C N -3.155 116.140 119.300 -0.009 0.000 3.340 337 C HA 0.768 5.236 4.460 0.014 0.000 0.333 337 C C -0.168 174.388 174.990 -0.722 0.000 1.464 337 C CA -0.215 58.680 59.018 -0.204 0.000 1.337 337 C CB 1.405 29.009 27.740 -0.226 0.000 1.740 337 C HN 0.524 nan 8.230 nan 0.000 0.450 338 N N -0.911 117.338 118.700 -0.751 0.000 2.184 338 N HA 0.285 5.034 4.740 0.014 0.000 0.234 338 N C -0.719 174.361 175.510 -0.716 0.000 1.282 338 N CA 0.031 52.523 53.050 -0.929 0.000 0.877 338 N CB 0.277 38.544 38.487 -0.367 0.000 1.184 338 N HN 1.023 nan 8.380 nan 0.000 0.510 339 C N 0.632 119.546 119.300 -0.643 0.000 2.891 339 C HA 0.678 5.146 4.460 0.014 0.000 0.342 339 C C -1.487 173.467 174.990 -0.061 0.000 1.126 339 C CA -1.154 57.760 59.018 -0.173 0.000 1.322 339 C CB 0.359 28.051 27.740 -0.081 0.000 1.763 339 C HN 0.408 nan 8.230 nan 0.000 0.491 340 L N 5.512 126.881 121.223 0.243 0.000 2.275 340 L HA 0.675 5.023 4.340 0.014 0.000 0.288 340 L C -0.476 176.483 176.870 0.148 0.000 1.046 340 L CA -0.134 54.876 54.840 0.284 0.000 0.805 340 L CB 1.142 43.423 42.059 0.371 0.000 1.193 340 L HN 0.741 nan 8.230 nan 0.000 0.426 341 L N 5.367 126.655 121.223 0.109 0.000 2.360 341 L HA 0.355 4.703 4.340 0.014 0.000 0.276 341 L C -0.745 176.177 176.870 0.088 0.000 1.121 341 L CA 0.215 55.106 54.840 0.086 0.000 0.845 341 L CB 0.971 43.072 42.059 0.071 0.000 1.143 341 L HN 0.704 nan 8.230 nan 0.000 0.452 342 L N 5.970 127.241 121.223 0.080 0.000 2.277 342 L HA 0.420 4.769 4.340 0.014 0.000 0.284 342 L C -0.660 176.252 176.870 0.070 0.000 1.028 342 L CA -0.021 54.863 54.840 0.073 0.000 0.835 342 L CB 0.441 42.542 42.059 0.070 0.000 1.215 342 L HN 0.529 nan 8.230 nan 0.000 0.425 343 K N 4.347 124.785 120.400 0.063 0.000 2.404 343 K HA 0.219 4.547 4.320 0.014 0.000 0.257 343 K C 1.150 177.777 176.600 0.046 0.000 1.026 343 K CA -0.278 56.043 56.287 0.056 0.000 0.951 343 K CB 1.525 34.054 32.500 0.049 0.000 1.203 343 K HN 0.601 nan 8.250 nan 0.000 0.446 344 V N 0.501 120.445 119.914 0.049 0.000 2.380 344 V HA -0.322 3.806 4.120 0.014 0.000 0.251 344 V C 1.776 177.874 176.094 0.008 0.000 1.063 344 V CA 2.057 64.377 62.300 0.033 0.000 1.055 344 V CB -0.552 31.294 31.823 0.038 0.000 0.657 344 V HN 0.846 nan 8.190 nan 0.000 0.455 345 N N 0.370 119.072 118.700 0.003 0.000 2.512 345 N HA -0.179 4.569 4.740 0.014 0.000 0.183 345 N C 1.741 177.253 175.510 0.003 0.000 1.073 345 N CA 1.529 54.575 53.050 -0.008 0.000 0.911 345 N CB -0.390 38.087 38.487 -0.016 0.000 0.964 345 N HN 0.721 nan 8.380 nan 0.000 0.447 346 Q N -0.026 119.783 119.800 0.016 0.000 2.297 346 Q HA 0.120 4.469 4.340 0.014 0.000 0.204 346 Q C 1.752 177.767 176.000 0.025 0.000 0.962 346 Q CA 0.722 56.540 55.803 0.024 0.000 0.879 346 Q CB 0.305 29.065 28.738 0.037 0.000 0.947 346 Q HN 0.465 nan 8.270 nan 0.000 0.462 347 I N -2.089 118.493 120.570 0.020 0.000 3.445 347 I HA 0.117 4.295 4.170 0.014 0.000 0.288 347 I C 0.939 177.061 176.117 0.008 0.000 1.198 347 I CA 0.968 62.279 61.300 0.017 0.000 1.417 347 I CB 0.785 38.795 38.000 0.018 0.000 1.205 347 I HN 0.291 nan 8.210 nan 0.000 0.448 348 G N 1.063 109.863 108.800 -0.000 0.000 2.179 348 G HA2 -0.213 3.755 3.960 0.014 0.000 0.220 348 G HA3 -0.213 3.755 3.960 0.014 0.000 0.220 348 G C 0.230 175.120 174.900 -0.016 0.000 0.990 348 G CA 0.253 45.347 45.100 -0.009 0.000 0.646 348 G HN 0.731 nan 8.290 nan 0.000 0.517 349 S N -1.673 114.017 115.700 -0.016 0.000 2.579 349 S HA 0.702 5.180 4.470 0.014 0.000 0.272 349 S C 0.820 175.409 174.600 -0.019 0.000 1.141 349 S CA 0.061 58.248 58.200 -0.021 0.000 0.843 349 S CB 2.028 65.225 63.200 -0.004 0.000 1.122 349 S HN 0.770 nan 8.310 nan 0.000 0.468 350 V N 1.721 121.619 119.914 -0.026 0.000 2.358 350 V HA -0.141 3.987 4.120 0.014 0.000 0.246 350 V C 2.710 178.818 176.094 0.024 0.000 1.047 350 V CA 2.647 64.955 62.300 0.013 0.000 1.035 350 V CB -1.374 30.469 31.823 0.033 0.000 0.658 350 V HN 1.038 nan 8.190 nan 0.000 0.452 351 T N -0.156 114.404 114.554 0.010 0.000 2.684 351 T HA -0.242 4.116 4.350 0.014 0.000 0.267 351 T C 1.790 176.491 174.700 0.003 0.000 1.036 351 T CA 1.919 64.021 62.100 0.004 0.000 1.148 351 T CB -0.283 68.588 68.868 0.005 0.000 0.863 351 T HN 0.607 nan 8.240 nan 0.000 0.436 352 E N 0.755 120.957 120.200 0.004 0.000 2.150 352 E HA -0.056 4.303 4.350 0.014 0.000 0.193 352 E C 2.566 179.169 176.600 0.005 0.000 0.985 352 E CA 0.968 57.368 56.400 0.001 0.000 0.814 352 E CB -0.078 29.623 29.700 0.002 0.000 0.752 352 E HN 0.330 nan 8.360 nan 0.000 0.466 353 S N 0.880 116.589 115.700 0.016 0.000 2.355 353 S HA -0.116 4.363 4.470 0.014 0.000 0.222 353 S C 2.034 176.649 174.600 0.025 0.000 1.031 353 S CA 0.783 59.000 58.200 0.029 0.000 0.993 353 S CB -0.128 63.103 63.200 0.052 0.000 0.859 353 S HN 0.203 nan 8.310 nan 0.000 0.453 354 I N 1.617 122.200 120.570 0.021 0.000 2.179 354 I HA -0.246 3.932 4.170 0.014 0.000 0.242 354 I C 2.681 178.793 176.117 -0.008 0.000 1.088 354 I CA 1.245 62.550 61.300 0.007 0.000 1.357 354 I CB -0.442 37.556 38.000 -0.003 0.000 1.051 354 I HN 0.332 nan 8.210 nan 0.000 0.409 355 Q N 0.603 120.395 119.800 -0.013 0.000 2.084 355 Q HA -0.201 4.147 4.340 0.014 0.000 0.202 355 Q C 2.462 178.441 176.000 -0.036 0.000 0.978 355 Q CA 1.792 57.579 55.803 -0.026 0.000 0.844 355 Q CB -0.307 28.416 28.738 -0.025 0.000 0.898 355 Q HN 0.588 nan 8.270 nan 0.000 0.426 356 A N 0.366 123.171 122.820 -0.026 0.000 1.902 356 A HA -0.222 4.106 4.320 0.014 0.000 0.217 356 A C 2.316 179.878 177.584 -0.035 0.000 1.181 356 A CA 1.395 53.411 52.037 -0.036 0.000 0.623 356 A CB -1.233 17.759 19.000 -0.012 0.000 0.818 356 A HN 0.589 nan 8.150 nan 0.000 0.443 357 C N -0.327 118.968 119.300 -0.009 0.000 2.432 357 C HA -0.090 4.378 4.460 0.014 0.000 0.277 357 C C 2.691 177.669 174.990 -0.020 0.000 1.249 357 C CA 1.624 60.643 59.018 0.003 0.000 1.725 357 C CB -0.931 26.818 27.740 0.015 0.000 2.028 357 C HN 0.512 nan 8.230 nan 0.000 0.477 358 K N 0.424 120.806 120.400 -0.030 0.000 2.057 358 K HA -0.096 4.233 4.320 0.014 0.000 0.207 358 K C 1.819 178.377 176.600 -0.070 0.000 1.049 358 K CA 1.054 57.316 56.287 -0.041 0.000 0.931 358 K CB -1.023 31.455 32.500 -0.037 0.000 0.714 358 K HN 0.498 nan 8.250 nan 0.000 0.440 359 L N 1.118 122.284 121.223 -0.096 0.000 2.027 359 L HA -0.078 4.270 4.340 0.014 0.000 0.206 359 L C 2.228 178.960 176.870 -0.230 0.000 1.074 359 L CA 1.838 56.589 54.840 -0.149 0.000 0.745 359 L CB -0.909 41.056 42.059 -0.156 0.000 0.898 359 L HN 0.153 nan 8.230 nan 0.000 0.433 360 A N -1.004 121.671 122.820 -0.242 0.000 1.873 360 A HA -0.316 4.012 4.320 0.014 0.000 0.218 360 A C 2.179 179.683 177.584 -0.133 0.000 1.193 360 A CA 2.153 54.003 52.037 -0.311 0.000 0.629 360 A CB -0.738 18.223 19.000 -0.066 0.000 0.826 360 A HN 0.642 nan 8.150 nan 0.000 0.447 361 Q N -0.064 119.715 119.800 -0.035 0.000 2.170 361 Q HA -0.145 4.203 4.340 0.014 0.000 0.203 361 Q C 2.368 178.355 176.000 -0.021 0.000 0.976 361 Q CA 1.798 57.606 55.803 0.008 0.000 0.858 361 Q CB -0.308 28.434 28.738 0.006 0.000 0.907 361 Q HN 0.869 nan 8.270 nan 0.000 0.433 362 S N 0.490 116.151 115.700 -0.064 0.000 2.447 362 S HA -0.059 4.419 4.470 0.014 0.000 0.233 362 S C 1.341 175.899 174.600 -0.071 0.000 1.006 362 S CA 0.747 58.909 58.200 -0.063 0.000 0.957 362 S CB -0.022 63.133 63.200 -0.074 0.000 0.773 362 S HN 0.283 nan 8.310 nan 0.000 0.507 363 N N 1.141 119.770 118.700 -0.119 0.000 2.314 363 N HA 0.198 4.947 4.740 0.014 0.000 0.200 363 N C 1.127 176.669 175.510 0.054 0.000 1.135 363 N CA 0.701 53.684 53.050 -0.111 0.000 0.835 363 N CB 0.549 38.835 38.487 -0.336 0.000 0.989 363 N HN 0.689 nan 8.380 nan 0.000 0.478 364 G N 0.182 109.032 108.800 0.083 0.000 2.159 364 G HA2 -0.230 3.738 3.960 0.014 0.000 0.256 364 G HA3 -0.230 3.738 3.960 0.014 0.000 0.256 364 G C -0.315 174.742 174.900 0.262 0.000 0.977 364 G CA -0.203 44.983 45.100 0.143 0.000 0.652 364 G HN 0.204 nan 8.290 nan 0.000 0.531 365 W N 0.793 122.081 121.300 -0.019 0.000 2.184 365 W HA 0.631 5.299 4.660 0.013 0.000 0.338 365 W C 1.082 177.585 176.519 -0.027 0.000 1.257 365 W CA -0.151 57.184 57.345 -0.016 0.000 1.243 365 W CB 0.360 29.817 29.460 -0.006 0.000 1.122 365 W HN 0.423 nan 8.180 nan 0.000 0.585 366 G N 0.246 109.143 108.800 0.162 0.000 2.580 366 G HA2 0.527 4.495 3.960 0.014 0.000 0.278 366 G HA3 0.527 4.495 3.960 0.014 0.000 0.278 366 G C -1.478 173.508 174.900 0.144 0.000 1.212 366 G CA -0.577 44.574 45.100 0.085 0.000 0.939 366 G HN 0.289 nan 8.290 nan 0.000 0.513 367 V N 0.805 120.778 119.914 0.098 0.000 2.623 367 V HA 0.457 4.585 4.120 0.014 0.000 0.304 367 V C -0.276 175.865 176.094 0.078 0.000 1.054 367 V CA -0.535 61.828 62.300 0.105 0.000 0.882 367 V CB 1.785 33.663 31.823 0.092 0.000 1.002 367 V HN 0.820 nan 8.190 nan 0.000 0.424 368 M N 5.356 125.003 119.600 0.078 0.000 2.078 368 M HA 0.575 5.063 4.480 0.014 0.000 0.320 368 M C -1.087 175.246 176.300 0.054 0.000 0.969 368 M CA -0.479 54.859 55.300 0.064 0.000 0.929 368 M CB 1.425 34.062 32.600 0.062 0.000 1.504 368 M HN 0.488 nan 8.290 nan 0.000 0.419 369 V N 3.594 123.533 119.914 0.041 0.000 2.740 369 V HA 0.228 4.356 4.120 0.014 0.000 0.303 369 V C 0.221 176.332 176.094 0.029 0.000 1.054 369 V CA 0.130 62.453 62.300 0.038 0.000 1.106 369 V CB 1.331 33.169 31.823 0.025 0.000 0.957 369 V HN 0.901 nan 8.190 nan 0.000 0.486 370 S N 2.685 118.420 115.700 0.059 0.000 2.536 370 S HA 0.516 4.995 4.470 0.014 0.000 0.287 370 S C -0.352 174.344 174.600 0.160 0.000 1.101 370 S CA -0.863 57.396 58.200 0.099 0.000 0.950 370 S CB 0.899 64.180 63.200 0.135 0.000 1.056 370 S HN 0.981 nan 8.310 nan 0.000 0.481 371 H N 2.190 121.255 119.070 -0.009 0.000 2.654 371 H HA 0.608 5.171 4.556 0.013 0.000 0.376 371 H C -0.000 175.325 175.328 -0.005 0.000 1.503 371 H CA -0.961 55.079 56.048 -0.014 0.000 1.464 371 H CB 0.396 30.139 29.762 -0.032 0.000 1.565 371 H HN 0.308 nan 8.280 nan 0.000 0.614 372 R N -0.378 120.085 120.500 -0.062 0.000 2.902 372 R HA 0.199 4.547 4.340 0.014 0.000 0.258 372 R C 1.175 177.279 176.300 -0.327 0.000 1.071 372 R CA -0.629 55.361 56.100 -0.184 0.000 1.024 372 R CB 1.411 31.661 30.300 -0.084 0.000 1.184 372 R HN 0.816 nan 8.270 nan 0.000 0.492 373 S N -0.069 115.472 115.700 -0.264 0.000 2.382 373 S HA -0.074 4.404 4.470 0.014 0.000 0.228 373 S C 1.186 175.697 174.600 -0.148 0.000 1.027 373 S CA 1.273 59.336 58.200 -0.229 0.000 0.991 373 S CB -0.126 62.961 63.200 -0.188 0.000 0.823 373 S HN 0.737 nan 8.310 nan 0.000 0.469 374 G N 2.285 111.018 108.800 -0.112 0.000 2.404 374 G HA2 0.495 4.463 3.960 0.014 0.000 0.316 374 G HA3 0.495 4.463 3.960 0.014 0.000 0.316 374 G C -0.356 174.510 174.900 -0.057 0.000 1.074 374 G CA -0.361 44.696 45.100 -0.072 0.000 0.989 374 G HN 0.011 nan 8.290 nan 0.000 0.430 375 E N 0.417 120.594 120.200 -0.039 0.000 2.303 375 E HA 0.678 5.037 4.350 0.014 0.000 0.254 375 E C 0.415 177.010 176.600 -0.007 0.000 0.979 375 E CA -0.424 55.967 56.400 -0.015 0.000 0.843 375 E CB 2.171 31.876 29.700 0.008 0.000 1.245 375 E HN 0.574 nan 8.360 nan 0.000 0.413 376 T N -2.846 111.710 114.554 0.003 0.000 2.742 376 T HA 0.225 4.583 4.350 0.014 0.000 0.282 376 T C 0.749 175.458 174.700 0.015 0.000 1.025 376 T CA -0.639 61.465 62.100 0.006 0.000 1.020 376 T CB 0.859 69.729 68.868 0.003 0.000 1.317 376 T HN 0.382 nan 8.240 nan 0.000 0.538 377 E N 0.314 120.525 120.200 0.018 0.000 2.478 377 E HA -0.066 4.292 4.350 0.014 0.000 0.198 377 E C 0.215 176.833 176.600 0.030 0.000 1.046 377 E CA 0.117 56.531 56.400 0.023 0.000 0.870 377 E CB -0.414 29.300 29.700 0.023 0.000 0.818 377 E HN 0.734 nan 8.360 nan 0.000 0.527 378 D N 2.086 122.507 120.400 0.035 0.000 2.455 378 D HA -0.036 4.612 4.640 0.014 0.000 0.241 378 D C 0.333 176.672 176.300 0.065 0.000 1.138 378 D CA 0.853 54.889 54.000 0.059 0.000 0.877 378 D CB 0.988 41.824 40.800 0.059 0.000 1.187 378 D HN 0.140 nan 8.370 nan 0.000 0.451 379 T N 1.093 115.697 114.554 0.083 0.000 3.182 379 T HA 0.031 4.390 4.350 0.014 0.000 0.277 379 T C 1.525 176.277 174.700 0.087 0.000 1.013 379 T CA -0.594 61.540 62.100 0.057 0.000 0.900 379 T CB -0.443 68.441 68.868 0.027 0.000 1.098 379 T HN 0.388 nan 8.240 nan 0.000 0.543 380 F N 3.221 123.175 119.950 0.007 0.000 2.120 380 F HA -0.085 4.450 4.527 0.013 0.000 0.300 380 F C 1.823 177.626 175.800 0.005 0.000 1.095 380 F CA 1.890 59.900 58.000 0.016 0.000 1.249 380 F CB -0.218 38.793 39.000 0.018 0.000 0.995 380 F HN 0.374 nan 8.300 nan 0.000 0.480 381 I N -1.427 119.243 120.570 0.166 0.000 2.756 381 I HA -0.035 4.143 4.170 0.014 0.000 0.262 381 I C 2.192 178.268 176.117 -0.068 0.000 1.225 381 I CA 1.113 62.454 61.300 0.068 0.000 1.472 381 I CB -1.130 36.928 38.000 0.096 0.000 1.094 381 I HN 0.128 nan 8.210 nan 0.000 0.454 382 A N 2.228 124.991 122.820 -0.096 0.000 1.845 382 A HA -0.227 4.102 4.320 0.014 0.000 0.215 382 A C 1.813 179.302 177.584 -0.157 0.000 1.195 382 A CA 2.320 54.276 52.037 -0.135 0.000 0.616 382 A CB -0.998 17.927 19.000 -0.124 0.000 0.832 382 A HN 0.494 nan 8.150 nan 0.000 0.443 383 D N -0.594 119.702 120.400 -0.174 0.000 2.149 383 D HA -0.133 4.515 4.640 0.014 0.000 0.198 383 D C 1.779 177.956 176.300 -0.206 0.000 0.990 383 D CA 1.202 55.113 54.000 -0.149 0.000 0.839 383 D CB -0.202 40.491 40.800 -0.179 0.000 0.948 383 D HN 0.326 nan 8.370 nan 0.000 0.460 384 L N 0.313 121.332 121.223 -0.340 0.000 1.989 384 L HA -0.133 4.215 4.340 0.014 0.000 0.211 384 L C 2.182 178.994 176.870 -0.095 0.000 1.071 384 L CA 1.404 56.106 54.840 -0.230 0.000 0.749 384 L CB -0.651 41.326 42.059 -0.136 0.000 0.890 384 L HN 0.033 nan 8.230 nan 0.000 0.431 385 V N -1.289 118.577 119.914 -0.080 0.000 2.427 385 V HA -0.209 3.919 4.120 0.014 0.000 0.248 385 V C 2.370 178.431 176.094 -0.054 0.000 1.051 385 V CA 1.755 64.026 62.300 -0.048 0.000 1.048 385 V CB 0.048 31.845 31.823 -0.043 0.000 0.666 385 V HN 0.351 nan 8.190 nan 0.000 0.456 386 V N 0.717 120.580 119.914 -0.085 0.000 2.307 386 V HA -0.103 4.026 4.120 0.014 0.000 0.245 386 V C 2.718 178.794 176.094 -0.031 0.000 1.045 386 V CA 2.095 64.342 62.300 -0.088 0.000 1.024 386 V CB -1.434 30.282 31.823 -0.179 0.000 0.651 386 V HN 0.614 nan 8.190 nan 0.000 0.449 387 G N -0.488 108.309 108.800 -0.004 0.000 2.422 387 G HA2 -0.158 3.810 3.960 0.014 0.000 0.218 387 G HA3 -0.158 3.810 3.960 0.014 0.000 0.218 387 G C 1.500 176.396 174.900 -0.005 0.000 1.140 387 G CA 0.529 45.638 45.100 0.015 0.000 0.775 387 G HN 0.480 nan 8.290 nan 0.000 0.545 388 L N -0.393 120.821 121.223 -0.015 0.000 2.554 388 L HA 0.122 4.470 4.340 0.014 0.000 0.226 388 L C 1.172 178.040 176.870 -0.004 0.000 1.137 388 L CA -0.384 54.451 54.840 -0.008 0.000 0.863 388 L CB -0.128 41.930 42.059 -0.001 0.000 0.985 388 L HN 0.212 nan 8.230 nan 0.000 0.451 389 C N 0.644 119.939 119.300 -0.008 0.000 4.365 389 C HA -0.194 4.274 4.460 0.014 0.000 0.299 389 C C 2.268 177.255 174.990 -0.004 0.000 1.409 389 C CA 0.917 59.930 59.018 -0.008 0.000 2.007 389 C CB -2.772 24.965 27.740 -0.005 0.000 1.264 389 C HN 0.731 nan 8.230 nan 0.000 0.777 390 T N -2.869 111.686 114.554 0.001 0.000 2.985 390 T HA 0.308 4.666 4.350 0.014 0.000 0.266 390 T C 1.809 176.518 174.700 0.015 0.000 1.076 390 T CA 1.980 64.088 62.100 0.013 0.000 1.135 390 T CB 0.017 68.902 68.868 0.028 0.000 0.890 390 T HN 2.252 nan 8.240 nan 0.000 0.480 391 G N 1.340 110.148 108.800 0.013 0.000 2.179 391 G HA2 -0.216 3.752 3.960 0.014 0.000 0.260 391 G HA3 -0.216 3.752 3.960 0.014 0.000 0.260 391 G C -0.133 174.811 174.900 0.073 0.000 0.977 391 G CA 0.288 45.400 45.100 0.020 0.000 0.641 391 G HN 1.075 nan 8.290 nan 0.000 0.533 392 Q N -1.132 118.714 119.800 0.076 0.000 2.327 392 Q HA 0.778 5.126 4.340 0.014 0.000 0.265 392 Q C -1.136 174.891 176.000 0.046 0.000 0.993 392 Q CA -1.093 54.765 55.803 0.090 0.000 0.885 392 Q CB 2.323 31.177 28.738 0.192 0.000 1.379 392 Q HN 0.719 nan 8.270 nan 0.000 0.408 393 I N 1.812 122.394 120.570 0.019 0.000 2.656 393 I HA 0.476 4.654 4.170 0.014 0.000 0.292 393 I C -1.809 174.267 176.117 -0.068 0.000 1.144 393 I CA -0.791 60.500 61.300 -0.015 0.000 1.038 393 I CB 2.206 40.199 38.000 -0.012 0.000 1.244 393 I HN 0.790 nan 8.210 nan 0.000 0.420 394 K N 4.341 124.675 120.400 -0.111 0.000 2.339 394 K HA 0.472 4.800 4.320 0.014 0.000 0.264 394 K C -0.778 175.531 176.600 -0.486 0.000 0.986 394 K CA -0.526 55.633 56.287 -0.213 0.000 0.866 394 K CB 1.839 34.258 32.500 -0.135 0.000 1.103 394 K HN 0.502 nan 8.250 nan 0.000 0.441 395 T N 1.968 116.200 114.554 -0.537 0.000 3.604 395 T HA 0.381 4.739 4.350 0.014 0.000 0.305 395 T C -0.289 174.162 174.700 -0.415 0.000 0.978 395 T CA 0.315 61.942 62.100 -0.788 0.000 0.999 395 T CB -0.270 68.290 68.868 -0.514 0.000 1.204 395 T HN 1.123 nan 8.240 nan 0.000 0.476 396 G N 0.962 109.648 108.800 -0.190 0.000 2.459 396 G HA2 0.424 4.392 3.960 0.014 0.000 0.685 396 G HA3 0.424 4.392 3.960 0.014 0.000 0.685 396 G C -0.128 174.981 174.900 0.349 0.000 1.303 396 G CA -0.375 44.856 45.100 0.219 0.000 0.907 396 G HN 0.747 nan 8.290 nan 0.000 0.632 397 A N 0.904 123.844 122.820 0.200 0.000 2.455 397 A HA 0.639 4.967 4.320 0.014 0.000 0.244 397 A C -1.143 176.419 177.584 -0.036 0.000 1.099 397 A CA 0.058 52.112 52.037 0.029 0.000 0.786 397 A CB -0.006 18.887 19.000 -0.178 0.000 1.051 397 A HN 0.835 nan 8.150 nan 0.000 0.508 398 P HA 0.274 nan 4.420 nan 0.000 0.218 398 P C -0.765 176.254 177.300 -0.469 0.000 1.793 398 P CA 0.146 62.978 63.100 -0.446 0.000 0.941 398 P CB -0.552 30.671 31.700 -0.795 0.000 1.919 399 C N 2.167 121.299 119.300 -0.281 0.000 3.006 399 C HA 0.583 5.051 4.460 0.014 0.000 0.359 399 C C -1.095 173.870 174.990 -0.041 0.000 1.103 399 C CA -0.267 58.639 59.018 -0.186 0.000 1.286 399 C CB 0.519 28.082 27.740 -0.295 0.000 1.694 399 C HN 0.588 nan 8.230 nan 0.000 0.511 400 R N 3.933 124.438 120.500 0.008 0.000 1.124 400 R HA -0.094 4.254 4.340 0.014 0.000 0.425 400 R C 0.653 176.978 176.300 0.042 0.000 1.336 400 R CA 0.614 56.733 56.100 0.032 0.000 0.984 400 R CB -1.375 28.945 30.300 0.032 0.000 3.079 400 R HN 0.900 nan 8.270 nan 0.000 0.509 401 S N 1.652 117.377 115.700 0.042 0.000 2.474 401 S HA -0.148 4.330 4.470 0.014 0.000 0.235 401 S C 1.687 176.309 174.600 0.035 0.000 0.997 401 S CA 1.239 59.465 58.200 0.044 0.000 0.949 401 S CB -0.055 63.169 63.200 0.041 0.000 0.766 401 S HN 0.724 nan 8.310 nan 0.000 0.517 402 E N 1.673 121.892 120.200 0.031 0.000 2.268 402 E HA -0.136 4.223 4.350 0.014 0.000 0.195 402 E C 1.461 178.069 176.600 0.014 0.000 0.995 402 E CA 0.684 57.097 56.400 0.023 0.000 0.836 402 E CB -0.072 29.642 29.700 0.022 0.000 0.763 402 E HN 0.339 nan 8.360 nan 0.000 0.491 403 R N 0.299 120.816 120.500 0.029 0.000 2.062 403 R HA 0.153 4.501 4.340 0.014 0.000 0.218 403 R C 2.468 178.759 176.300 -0.016 0.000 1.161 403 R CA 0.227 56.327 56.100 0.001 0.000 0.994 403 R CB -0.914 29.456 30.300 0.117 0.000 0.888 403 R HN 0.180 nan 8.270 nan 0.000 0.442 404 L N 1.526 122.820 121.223 0.117 0.000 2.187 404 L HA -0.026 4.322 4.340 0.014 0.000 0.213 404 L C 2.395 179.326 176.870 0.102 0.000 1.100 404 L CA 1.612 56.563 54.840 0.185 0.000 0.765 404 L CB -1.610 40.532 42.059 0.139 0.000 0.904 404 L HN 0.144 nan 8.230 nan 0.000 0.437 405 A N -0.058 122.784 122.820 0.037 0.000 1.908 405 A HA -0.254 4.074 4.320 0.014 0.000 0.218 405 A C 2.374 179.955 177.584 -0.005 0.000 1.181 405 A CA 1.860 53.911 52.037 0.023 0.000 0.627 405 A CB -0.325 18.684 19.000 0.016 0.000 0.818 405 A HN 0.252 nan 8.150 nan 0.000 0.445 406 K N -1.002 119.343 120.400 -0.091 0.000 2.025 406 K HA -0.063 4.265 4.320 0.014 0.000 0.207 406 K C 1.713 178.257 176.600 -0.094 0.000 1.049 406 K CA 1.582 57.774 56.287 -0.158 0.000 0.933 406 K CB -0.636 31.674 32.500 -0.317 0.000 0.714 406 K HN 0.591 nan 8.250 nan 0.000 0.438 407 Y N 1.466 121.824 120.300 0.097 0.000 2.181 407 Y HA -0.143 4.414 4.550 0.012 0.000 0.288 407 Y C 1.870 177.883 175.900 0.188 0.000 1.146 407 Y CA 0.942 59.166 58.100 0.207 0.000 1.164 407 Y CB -0.648 37.966 38.460 0.256 0.000 0.982 407 Y HN 0.126 nan 8.280 nan 0.000 0.515 408 N N 0.062 118.912 118.700 0.250 0.000 2.166 408 N HA -0.192 4.556 4.740 0.014 0.000 0.186 408 N C 1.895 177.457 175.510 0.087 0.000 1.019 408 N CA 1.411 54.555 53.050 0.157 0.000 0.856 408 N CB -0.480 38.072 38.487 0.109 0.000 0.993 408 N HN 0.391 nan 8.380 nan 0.000 0.426 409 Q N 0.924 120.748 119.800 0.041 0.000 2.119 409 Q HA 0.068 4.417 4.340 0.014 0.000 0.201 409 Q C 1.996 177.945 176.000 -0.086 0.000 0.972 409 Q CA 0.988 56.784 55.803 -0.010 0.000 0.847 409 Q CB -0.278 28.450 28.738 -0.018 0.000 0.903 409 Q HN 0.357 nan 8.270 nan 0.000 0.433 410 L N -0.554 120.573 121.223 -0.160 0.000 2.083 410 L HA -0.161 4.187 4.340 0.014 0.000 0.209 410 L C 2.481 179.131 176.870 -0.367 0.000 1.083 410 L CA 1.204 55.772 54.840 -0.452 0.000 0.752 410 L CB -0.414 41.087 42.059 -0.929 0.000 0.899 410 L HN 0.359 nan 8.230 nan 0.000 0.433 411 M N -0.952 118.626 119.600 -0.037 0.000 2.159 411 M HA -0.188 4.300 4.480 0.014 0.000 0.263 411 M C 2.427 178.735 176.300 0.013 0.000 1.063 411 M CA 1.639 57.002 55.300 0.105 0.000 1.110 411 M CB -0.399 32.317 32.600 0.193 0.000 1.374 411 M HN 0.186 nan 8.290 nan 0.000 0.411 412 R N 0.355 120.852 120.500 -0.004 0.000 2.075 412 R HA -0.033 4.315 4.340 0.014 0.000 0.232 412 R C 2.077 178.355 176.300 -0.038 0.000 1.126 412 R CA 1.192 57.291 56.100 -0.002 0.000 0.963 412 R CB -0.448 29.862 30.300 0.017 0.000 0.858 412 R HN 0.380 nan 8.270 nan 0.000 0.435 413 I N 0.872 121.373 120.570 -0.114 0.000 2.179 413 I HA -0.291 3.887 4.170 0.014 0.000 0.242 413 I C 2.647 178.626 176.117 -0.229 0.000 1.088 413 I CA 1.438 62.591 61.300 -0.245 0.000 1.357 413 I CB -0.345 37.387 38.000 -0.447 0.000 1.051 413 I HN 0.270 nan 8.210 nan 0.000 0.409 414 E N 1.185 121.280 120.200 -0.174 0.000 2.085 414 E HA -0.318 4.040 4.350 0.014 0.000 0.194 414 E C 2.150 178.723 176.600 -0.045 0.000 0.994 414 E CA 1.684 58.028 56.400 -0.095 0.000 0.801 414 E CB -0.106 29.579 29.700 -0.026 0.000 0.743 414 E HN 0.473 nan 8.360 nan 0.000 0.453 415 E N -0.047 120.139 120.200 -0.023 0.000 2.085 415 E HA -0.239 4.119 4.350 0.014 0.000 0.194 415 E C 1.940 178.543 176.600 0.006 0.000 0.994 415 E CA 1.149 57.549 56.400 0.000 0.000 0.801 415 E CB -0.202 29.505 29.700 0.012 0.000 0.743 415 E HN 0.351 nan 8.360 nan 0.000 0.453 416 A N 0.951 123.775 122.820 0.007 0.000 1.972 416 A HA -0.105 4.223 4.320 0.014 0.000 0.219 416 A C 2.179 179.788 177.584 0.042 0.000 1.169 416 A CA 1.001 53.065 52.037 0.044 0.000 0.635 416 A CB -0.466 18.597 19.000 0.104 0.000 0.810 416 A HN 0.326 nan 8.150 nan 0.000 0.446 417 L N -1.380 119.843 121.223 0.000 0.000 2.395 417 L HA 0.167 4.516 4.340 0.014 0.000 0.218 417 L C 1.800 178.678 176.870 0.013 0.000 1.130 417 L CA 0.346 55.190 54.840 0.006 0.000 0.826 417 L CB -0.908 41.124 42.059 -0.045 0.000 0.941 417 L HN 0.640 nan 8.230 nan 0.000 0.451 418 G N 1.692 110.498 108.800 0.010 0.000 2.566 418 G HA2 -0.436 3.533 3.960 0.014 0.000 0.280 418 G HA3 -0.436 3.533 3.960 0.014 0.000 0.280 418 G C 0.512 175.421 174.900 0.016 0.000 1.225 418 G CA 0.419 45.528 45.100 0.014 0.000 0.966 418 G HN 0.493 nan 8.290 nan 0.000 0.560 419 D N 0.457 120.868 120.400 0.018 0.000 2.378 419 D HA -0.020 4.628 4.640 0.014 0.000 0.222 419 D C 1.709 178.023 176.300 0.024 0.000 0.980 419 D CA 1.489 55.501 54.000 0.020 0.000 0.907 419 D CB -0.094 40.717 40.800 0.019 0.000 0.899 419 D HN 0.493 nan 8.370 nan 0.000 0.527 420 K N 0.239 120.653 120.400 0.023 0.000 2.444 420 K HA 0.229 4.557 4.320 0.014 0.000 0.193 420 K C 0.738 177.353 176.600 0.026 0.000 1.024 420 K CA 0.135 56.438 56.287 0.025 0.000 1.077 420 K CB 0.324 32.839 32.500 0.026 0.000 0.833 420 K HN 0.205 nan 8.250 nan 0.000 0.517 421 A N 1.813 124.647 122.820 0.024 0.000 2.477 421 A HA 0.272 4.601 4.320 0.014 0.000 0.246 421 A C 0.045 177.664 177.584 0.057 0.000 1.078 421 A CA -0.046 52.005 52.037 0.024 0.000 0.770 421 A CB -0.155 18.854 19.000 0.014 0.000 1.011 421 A HN 0.203 nan 8.150 nan 0.000 0.494 422 I N 2.471 123.080 120.570 0.065 0.000 2.362 422 I HA 0.277 4.456 4.170 0.014 0.000 0.289 422 I C -0.631 175.584 176.117 0.164 0.000 0.994 422 I CA -0.252 61.104 61.300 0.094 0.000 1.158 422 I CB 1.321 39.352 38.000 0.052 0.000 1.315 422 I HN 0.657 nan 8.210 nan 0.000 0.451 423 F N 6.075 126.047 119.950 0.037 0.000 2.410 423 F HA 0.559 5.094 4.527 0.014 0.000 0.349 423 F C 1.126 176.964 175.800 0.063 0.000 1.117 423 F CA -0.739 57.299 58.000 0.063 0.000 1.104 423 F CB 1.659 40.703 39.000 0.073 0.000 1.122 423 F HN 0.594 nan 8.300 nan 0.000 0.483 424 A N 5.074 127.614 122.820 -0.468 0.000 1.908 424 A HA 0.171 4.499 4.320 0.014 0.000 0.218 424 A C 2.028 179.329 177.584 -0.471 0.000 1.181 424 A CA 1.646 53.451 52.037 -0.386 0.000 0.627 424 A CB -1.592 17.263 19.000 -0.241 0.000 0.818 424 A HN 1.674 nan 8.150 nan 0.000 0.445 425 G N -0.819 107.354 108.800 -1.045 0.000 2.651 425 G HA2 -0.421 3.548 3.960 0.014 0.000 0.315 425 G HA3 -0.421 3.548 3.960 0.014 0.000 0.315 425 G C 0.959 175.797 174.900 -0.104 0.000 1.258 425 G CA 0.896 45.685 45.100 -0.519 0.000 1.002 425 G HN 0.601 nan 8.290 nan 0.000 0.551 426 R N 0.760 121.270 120.500 0.016 0.000 2.285 426 R HA 0.047 4.395 4.340 0.014 0.000 0.213 426 R C 1.714 178.083 176.300 0.114 0.000 1.068 426 R CA 1.225 57.398 56.100 0.122 0.000 1.004 426 R CB -0.135 30.215 30.300 0.083 0.000 0.873 426 R HN 0.434 nan 8.270 nan 0.000 0.467 427 K N 0.838 121.252 120.400 0.023 0.000 2.520 427 K HA 0.024 4.352 4.320 0.014 0.000 0.205 427 K C 0.868 177.414 176.600 -0.090 0.000 1.035 427 K CA -0.128 56.126 56.287 -0.055 0.000 1.188 427 K CB 0.138 32.605 32.500 -0.055 0.000 0.894 427 K HN 0.182 nan 8.250 nan 0.000 0.497 428 F N 0.414 120.290 119.950 -0.123 0.000 2.192 428 F HA -0.171 4.365 4.527 0.014 0.000 0.301 428 F C 1.705 177.464 175.800 -0.068 0.000 1.079 428 F CA 0.944 58.873 58.000 -0.119 0.000 1.303 428 F CB -0.398 38.528 39.000 -0.124 0.000 1.024 428 F HN -0.124 nan 8.300 nan 0.000 0.494 429 R N 0.258 120.191 120.500 -0.945 0.000 2.092 429 R HA -0.092 4.256 4.340 0.014 0.000 0.231 429 R C 0.077 176.221 176.300 -0.259 0.000 1.119 429 R CA 1.399 57.124 56.100 -0.624 0.000 0.970 429 R CB -0.471 29.427 30.300 -0.671 0.000 0.864 429 R HN 0.352 nan 8.270 nan 0.000 0.440 430 N N -0.979 117.597 118.700 -0.207 0.000 2.827 430 N HA 0.132 4.880 4.740 0.014 0.000 0.240 430 N C -2.539 172.921 175.510 -0.083 0.000 1.352 430 N CA -1.552 51.435 53.050 -0.105 0.000 0.760 430 N CB 1.453 39.892 38.487 -0.080 0.000 1.426 430 N HN -0.287 nan 8.380 nan 0.000 0.561 431 P HA -0.084 nan 4.420 nan 0.000 0.221 431 P C 0.632 177.911 177.300 -0.034 0.000 1.145 431 P CA 0.960 64.030 63.100 -0.050 0.000 0.795 431 P CB 0.405 32.082 31.700 -0.038 0.000 0.775 432 K N -1.457 118.926 120.400 -0.029 0.000 2.444 432 K HA 0.373 4.701 4.320 0.014 0.000 0.193 432 K C 1.167 177.755 176.600 -0.021 0.000 1.024 432 K CA 0.331 56.606 56.287 -0.019 0.000 1.077 432 K CB -0.647 31.844 32.500 -0.014 0.000 0.833 432 K HN 0.228 nan 8.250 nan 0.000 0.517 433 A N 1.089 123.891 122.820 -0.030 0.000 2.366 433 A HA 0.626 4.954 4.320 0.014 0.000 0.249 433 A C 0.584 178.155 177.584 -0.021 0.000 1.084 433 A CA 0.662 52.682 52.037 -0.029 0.000 0.794 433 A CB 0.173 19.147 19.000 -0.043 0.000 1.034 433 A HN 0.586 nan 8.150 nan 0.000 0.491 434 K N 0.000 120.390 120.400 -0.017 0.000 2.780 434 K HA 0.000 4.328 4.320 0.014 0.000 0.191 434 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 434 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 434 K HN 0.000 nan 8.250 nan 0.000 0.543