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 1hb3_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.017 0.000 1.055 3 S CA 0.000 58.207 58.200 0.012 0.000 1.107 3 S CB 0.000 63.205 63.200 0.008 0.000 0.593 4 V N 1.818 121.744 119.914 0.019 0.000 2.481 4 V HA 0.601 4.721 4.120 0.001 0.000 0.286 4 V C 0.598 176.705 176.094 0.021 0.000 1.042 4 V CA -0.400 61.916 62.300 0.028 0.000 0.928 4 V CB 1.630 33.474 31.823 0.035 0.000 0.986 4 V HN 0.948 nan 8.190 nan 0.000 0.462 5 S N 2.923 118.636 115.700 0.022 0.000 2.603 5 S HA 0.251 4.721 4.470 0.001 0.000 0.268 5 S C 0.062 174.670 174.600 0.013 0.000 1.317 5 S CA -0.418 57.791 58.200 0.015 0.000 1.012 5 S CB 0.540 63.748 63.200 0.013 0.000 0.926 5 S HN 0.724 nan 8.310 nan 0.000 0.539 6 K N 1.479 121.885 120.400 0.010 0.000 2.322 6 K HA 0.443 4.763 4.320 0.001 0.000 0.283 6 K C -0.070 176.536 176.600 0.010 0.000 1.042 6 K CA -0.505 55.787 56.287 0.008 0.000 0.958 6 K CB 0.372 32.878 32.500 0.010 0.000 0.984 6 K HN 0.618 nan 8.250 nan 0.000 0.473 7 A N 4.126 126.948 122.820 0.003 0.000 2.407 7 A HA 0.077 4.398 4.320 0.001 0.000 0.248 7 A C -0.086 177.512 177.584 0.023 0.000 1.082 7 A CA -0.533 51.506 52.037 0.004 0.000 0.785 7 A CB 0.214 19.198 19.000 -0.026 0.000 1.020 7 A HN 0.911 nan 8.150 nan 0.000 0.489 8 N N 1.667 120.387 118.700 0.033 0.000 2.399 8 N HA 0.254 4.994 4.740 0.001 0.000 0.259 8 N C -1.256 174.300 175.510 0.076 0.000 1.160 8 N CA 0.204 53.283 53.050 0.049 0.000 0.946 8 N CB 0.540 39.050 38.487 0.038 0.000 1.156 8 N HN 0.276 nan 8.380 nan 0.000 0.489 9 V N 6.352 126.326 119.914 0.100 0.000 2.327 9 V HA 0.291 4.411 4.120 0.001 0.000 0.272 9 V C -2.012 174.203 176.094 0.201 0.000 1.019 9 V CA -1.378 61.012 62.300 0.150 0.000 0.814 9 V CB 1.218 33.117 31.823 0.126 0.000 1.040 9 V HN 0.551 nan 8.190 nan 0.000 0.440 10 P HA 0.273 nan 4.420 nan 0.000 0.272 10 P C -0.593 176.859 177.300 0.253 0.000 1.223 10 P CA -0.316 62.883 63.100 0.166 0.000 0.784 10 P CB 0.979 32.735 31.700 0.092 0.000 0.923 11 K N 2.221 122.745 120.400 0.207 0.000 2.253 11 K HA 0.469 4.790 4.320 0.001 0.000 0.277 11 K C -0.181 176.527 176.600 0.181 0.000 1.053 11 K CA -0.376 56.056 56.287 0.242 0.000 0.892 11 K CB 0.605 33.203 32.500 0.164 0.000 1.102 11 K HN 0.420 nan 8.250 nan 0.000 0.469 12 I N 2.368 123.074 120.570 0.226 0.000 2.362 12 I HA 0.054 4.225 4.170 0.001 0.000 0.289 12 I C -0.149 176.061 176.117 0.156 0.000 0.994 12 I CA -0.860 60.509 61.300 0.115 0.000 1.158 12 I CB 1.423 39.396 38.000 -0.044 0.000 1.315 12 I HN 0.528 nan 8.210 nan 0.000 0.451 13 D N 6.634 127.095 120.400 0.103 0.000 2.342 13 D HA 0.050 4.691 4.640 0.001 0.000 0.260 13 D C 0.835 177.205 176.300 0.116 0.000 1.278 13 D CA -0.144 53.925 54.000 0.114 0.000 0.910 13 D CB 1.361 42.207 40.800 0.077 0.000 1.079 13 D HN 0.382 nan 8.370 nan 0.000 0.496 14 V N 1.863 121.885 119.914 0.180 0.000 3.596 14 V HA 0.024 4.144 4.120 0.001 0.000 0.289 14 V C 1.838 178.072 176.094 0.233 0.000 1.336 14 V CA 0.660 63.063 62.300 0.172 0.000 1.137 14 V CB -0.670 31.282 31.823 0.215 0.000 0.966 14 V HN 0.484 nan 8.190 nan 0.000 0.428 15 S N 1.465 117.316 115.700 0.253 0.000 2.383 15 S HA -0.061 4.410 4.470 0.001 0.000 0.229 15 S C 0.000 174.766 174.600 0.277 0.000 1.030 15 S CA 1.629 60.022 58.200 0.322 0.000 1.002 15 S CB -1.938 61.365 63.200 0.171 0.000 0.829 15 S HN 0.583 nan 8.310 nan 0.000 0.467 16 P HA 0.028 nan 4.420 nan 0.000 0.221 16 P C 1.187 178.536 177.300 0.082 0.000 1.145 16 P CA 0.772 63.935 63.100 0.105 0.000 0.795 16 P CB -0.256 31.479 31.700 0.057 0.000 0.775 17 L N -3.132 118.109 121.223 0.030 0.000 2.465 17 L HA -0.044 4.297 4.340 0.001 0.000 0.224 17 L C 1.521 178.280 176.870 -0.184 0.000 1.145 17 L CA 0.843 55.623 54.840 -0.101 0.000 0.834 17 L CB -0.676 41.270 42.059 -0.189 0.000 0.944 17 L HN -0.046 nan 8.230 nan 0.000 0.451 18 F N -0.414 119.569 119.950 0.056 0.000 2.754 18 F HA 0.206 4.735 4.527 0.004 0.000 0.297 18 F C 1.710 177.538 175.800 0.046 0.000 1.122 18 F CA -0.018 58.015 58.000 0.055 0.000 1.400 18 F CB -0.094 38.939 39.000 0.055 0.000 1.117 18 F HN -0.050 nan 8.300 nan 0.000 0.587 19 G N -0.933 107.980 108.800 0.188 0.000 2.828 19 G HA2 0.228 4.188 3.960 0.001 0.000 0.244 19 G HA3 0.228 4.188 3.960 0.001 0.000 0.244 19 G C -0.363 174.584 174.900 0.079 0.000 1.365 19 G CA -0.305 44.869 45.100 0.124 0.000 1.041 19 G HN -0.050 nan 8.290 nan 0.000 0.560 20 D N -0.463 119.973 120.400 0.061 0.000 2.501 20 D HA 0.123 4.764 4.640 0.001 0.000 0.224 20 D C -0.452 175.869 176.300 0.035 0.000 1.202 20 D CA -0.109 53.917 54.000 0.044 0.000 0.829 20 D CB 0.816 41.639 40.800 0.039 0.000 1.023 20 D HN 0.218 nan 8.370 nan 0.000 0.499 21 D N 1.616 122.038 120.400 0.036 0.000 2.422 21 D HA 0.025 4.666 4.640 0.001 0.000 0.227 21 D C 1.386 177.699 176.300 0.022 0.000 1.190 21 D CA -0.104 53.912 54.000 0.028 0.000 0.905 21 D CB 0.842 41.659 40.800 0.029 0.000 1.034 21 D HN -0.164 nan 8.370 nan 0.000 0.507 22 Q N 2.701 122.511 119.800 0.018 0.000 2.084 22 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 22 Q C 1.836 177.842 176.000 0.009 0.000 0.978 22 Q CA 1.407 57.218 55.803 0.013 0.000 0.844 22 Q CB -0.543 28.202 28.738 0.011 0.000 0.898 22 Q HN 0.614 nan 8.270 nan 0.000 0.426 23 A N 1.335 124.160 122.820 0.008 0.000 1.902 23 A HA -0.062 4.258 4.320 0.001 0.000 0.217 23 A C 2.389 179.975 177.584 0.005 0.000 1.181 23 A CA 1.984 54.024 52.037 0.005 0.000 0.623 23 A CB -0.719 18.285 19.000 0.005 0.000 0.818 23 A HN 0.375 nan 8.150 nan 0.000 0.443 24 A N -0.152 122.673 122.820 0.009 0.000 1.902 24 A HA -0.163 4.158 4.320 0.001 0.000 0.217 24 A C 2.105 179.692 177.584 0.006 0.000 1.181 24 A CA 1.780 53.824 52.037 0.011 0.000 0.623 24 A CB -0.424 18.588 19.000 0.020 0.000 0.818 24 A HN 0.550 nan 8.150 nan 0.000 0.443 25 K N -0.970 119.434 120.400 0.008 0.000 2.097 25 K HA -0.089 4.231 4.320 0.001 0.000 0.206 25 K C 2.018 178.612 176.600 -0.010 0.000 1.049 25 K CA 1.418 57.705 56.287 -0.000 0.000 0.933 25 K CB -0.267 32.237 32.500 0.005 0.000 0.717 25 K HN 0.363 nan 8.250 nan 0.000 0.442 26 M N 0.586 120.182 119.600 -0.006 0.000 2.159 26 M HA -0.127 4.353 4.480 0.001 0.000 0.263 26 M C 1.916 178.205 176.300 -0.019 0.000 1.063 26 M CA 1.561 56.855 55.300 -0.010 0.000 1.110 26 M CB -0.764 31.833 32.600 -0.005 0.000 1.374 26 M HN 0.117 nan 8.290 nan 0.000 0.411 27 R N -0.595 119.894 120.500 -0.018 0.000 2.115 27 R HA -0.052 4.288 4.340 0.001 0.000 0.230 27 R C 2.221 178.493 176.300 -0.048 0.000 1.111 27 R CA 0.923 57.007 56.100 -0.026 0.000 0.976 27 R CB -0.349 29.941 30.300 -0.016 0.000 0.870 27 R HN 0.213 nan 8.270 nan 0.000 0.445 28 V N 0.882 120.765 119.914 -0.051 0.000 2.379 28 V HA -0.187 3.934 4.120 0.001 0.000 0.245 28 V C 2.434 178.443 176.094 -0.140 0.000 1.044 28 V CA 1.850 64.097 62.300 -0.088 0.000 1.036 28 V CB -0.609 31.175 31.823 -0.064 0.000 0.664 28 V HN 0.362 nan 8.190 nan 0.000 0.453 29 A N -0.531 122.230 122.820 -0.098 0.000 1.940 29 A HA -0.289 4.031 4.320 0.001 0.000 0.219 29 A C 2.257 179.780 177.584 -0.102 0.000 1.176 29 A CA 1.974 53.952 52.037 -0.099 0.000 0.631 29 A CB -0.542 18.442 19.000 -0.026 0.000 0.814 29 A HN 0.507 nan 8.150 nan 0.000 0.446 30 Q N -0.092 119.664 119.800 -0.074 0.000 2.084 30 Q HA -0.234 4.107 4.340 0.001 0.000 0.202 30 Q C 2.070 178.000 176.000 -0.116 0.000 0.978 30 Q CA 2.154 57.921 55.803 -0.060 0.000 0.844 30 Q CB -0.298 28.418 28.738 -0.037 0.000 0.898 30 Q HN 0.827 nan 8.270 nan 0.000 0.426 31 Q N -0.185 119.516 119.800 -0.164 0.000 2.119 31 Q HA -0.090 4.251 4.340 0.001 0.000 0.201 31 Q C 2.284 178.057 176.000 -0.378 0.000 0.972 31 Q CA 1.316 56.985 55.803 -0.224 0.000 0.847 31 Q CB -0.043 28.566 28.738 -0.216 0.000 0.903 31 Q HN 0.409 nan 8.270 nan 0.000 0.433 32 I N 0.765 121.039 120.570 -0.493 0.000 2.226 32 I HA -0.272 3.898 4.170 0.001 0.000 0.245 32 I C 2.037 177.846 176.117 -0.514 0.000 1.100 32 I CA 1.356 62.221 61.300 -0.725 0.000 1.374 32 I CB -0.216 37.308 38.000 -0.793 0.000 1.057 32 I HN 0.227 nan 8.210 nan 0.000 0.413 33 D N 0.937 121.166 120.400 -0.284 0.000 2.104 33 D HA -0.210 4.430 4.640 0.001 0.000 0.194 33 D C 2.188 178.374 176.300 -0.189 0.000 0.994 33 D CA 1.676 55.595 54.000 -0.135 0.000 0.830 33 D CB 0.054 40.908 40.800 0.090 0.000 0.959 33 D HN 0.301 nan 8.370 nan 0.000 0.452 34 A N 0.417 123.146 122.820 -0.152 0.000 1.877 34 A HA 0.005 4.325 4.320 0.001 0.000 0.216 34 A C 2.388 179.887 177.584 -0.142 0.000 1.186 34 A CA 2.328 54.296 52.037 -0.116 0.000 0.620 34 A CB -1.177 17.771 19.000 -0.087 0.000 0.822 34 A HN 0.352 nan 8.150 nan 0.000 0.443 35 A N -0.721 121.986 122.820 -0.189 0.000 1.930 35 A HA -0.028 4.292 4.320 0.001 0.000 0.217 35 A C 2.392 179.891 177.584 -0.142 0.000 1.175 35 A CA 1.936 53.903 52.037 -0.116 0.000 0.627 35 A CB -0.757 18.189 19.000 -0.089 0.000 0.815 35 A HN 0.450 nan 8.150 nan 0.000 0.443 36 S N -0.468 115.044 115.700 -0.314 0.000 2.423 36 S HA -0.101 4.369 4.470 0.001 0.000 0.231 36 S C 1.902 176.307 174.600 -0.326 0.000 1.014 36 S CA 1.294 59.225 58.200 -0.449 0.000 0.965 36 S CB -0.206 62.284 63.200 -1.183 0.000 0.785 36 S HN 0.627 nan 8.310 nan 0.000 0.495 37 R N 0.374 120.718 120.500 -0.260 0.000 2.276 37 R HA 0.149 4.489 4.340 0.001 0.000 0.196 37 R C 1.284 177.532 176.300 -0.085 0.000 0.961 37 R CA 0.581 56.584 56.100 -0.161 0.000 1.024 37 R CB 0.074 30.291 30.300 -0.139 0.000 0.940 37 R HN 0.298 nan 8.270 nan 0.000 0.480 38 D N -0.526 119.831 120.400 -0.072 0.000 2.714 38 D HA -0.049 4.591 4.640 0.001 0.000 0.259 38 D C 1.618 177.915 176.300 -0.005 0.000 1.242 38 D CA 1.341 55.324 54.000 -0.028 0.000 1.106 38 D CB -0.191 40.599 40.800 -0.016 0.000 0.931 38 D HN -0.037 nan 8.370 nan 0.000 0.231 39 T N -3.012 111.561 114.554 0.033 0.000 3.023 39 T HA 0.254 4.604 4.350 0.001 0.000 0.266 39 T C 1.562 176.333 174.700 0.117 0.000 1.093 39 T CA 1.211 63.363 62.100 0.086 0.000 1.129 39 T CB -0.056 68.893 68.868 0.134 0.000 0.899 39 T HN 0.620 nan 8.240 nan 0.000 0.491 40 G N 0.359 109.178 108.800 0.033 0.000 2.175 40 G HA2 -0.133 3.827 3.960 0.001 0.000 0.244 40 G HA3 -0.133 3.827 3.960 0.001 0.000 0.244 40 G C -0.151 174.605 174.900 -0.240 0.000 0.982 40 G CA -0.136 44.900 45.100 -0.107 0.000 0.641 40 G HN 0.554 nan 8.290 nan 0.000 0.527 41 F N 0.006 119.942 119.950 -0.024 0.000 2.563 41 F HA 0.818 5.345 4.527 0.000 0.000 0.316 41 F C 0.121 175.946 175.800 0.043 0.000 1.076 41 F CA -1.111 56.840 58.000 -0.081 0.000 0.921 41 F CB 1.878 40.783 39.000 -0.159 0.000 1.209 41 F HN 0.250 nan 8.300 nan 0.000 0.462 42 F N -0.096 119.866 119.950 0.020 0.000 2.668 42 F HA 0.649 5.176 4.527 0.000 0.000 0.309 42 F C -2.274 173.486 175.800 -0.067 0.000 1.117 42 F CA -1.731 56.267 58.000 -0.004 0.000 0.951 42 F CB 0.951 39.945 39.000 -0.009 0.000 1.323 42 F HN 0.282 nan 8.300 nan 0.000 0.451 43 Y N 1.959 122.411 120.300 0.253 0.000 2.326 43 Y HA 0.658 5.208 4.550 0.001 0.000 0.337 43 Y C 0.362 176.462 175.900 0.334 0.000 1.023 43 Y CA -0.659 57.544 58.100 0.171 0.000 1.143 43 Y CB 1.638 40.188 38.460 0.149 0.000 1.183 43 Y HN 0.956 nan 8.280 nan 0.000 0.485 44 A N 4.401 127.479 122.820 0.430 0.000 2.309 44 A HA 0.608 4.929 4.320 0.001 0.000 0.290 44 A C -0.379 177.527 177.584 0.535 0.000 1.206 44 A CA -0.436 51.897 52.037 0.493 0.000 0.850 44 A CB -0.383 18.859 19.000 0.404 0.000 1.118 44 A HN 0.664 nan 8.150 nan 0.000 0.523 45 V N 0.434 120.597 119.914 0.415 0.000 3.019 45 V HA 0.674 4.794 4.120 0.001 0.000 0.317 45 V C 0.085 176.287 176.094 0.180 0.000 1.094 45 V CA -0.846 61.637 62.300 0.304 0.000 1.000 45 V CB 0.966 32.901 31.823 0.186 0.000 1.060 45 V HN 1.019 nan 8.190 nan 0.000 0.443 46 N N 0.286 118.974 118.700 -0.020 0.000 2.740 46 N HA -0.221 4.520 4.740 0.001 0.000 0.248 46 N C 0.366 175.886 175.510 0.016 0.000 1.062 46 N CA 1.129 54.147 53.050 -0.054 0.000 0.704 46 N CB -1.504 37.004 38.487 0.035 0.000 0.968 46 N HN 1.191 nan 8.380 nan 0.000 0.547 47 H N -2.592 116.600 119.070 0.203 0.000 2.551 47 H HA 0.368 4.924 4.556 0.000 0.000 0.266 47 H C 1.807 177.182 175.328 0.079 0.000 0.964 47 H CA 0.638 56.834 56.048 0.246 0.000 1.180 47 H CB 0.062 30.008 29.762 0.307 0.000 1.408 47 H HN 0.319 nan 8.280 nan 0.000 0.563 48 G N 0.469 109.253 108.800 -0.027 0.000 2.179 48 G HA2 -0.297 3.664 3.960 0.001 0.000 0.260 48 G HA3 -0.297 3.664 3.960 0.001 0.000 0.260 48 G C 0.140 175.123 174.900 0.137 0.000 0.977 48 G CA 0.346 45.425 45.100 -0.035 0.000 0.641 48 G HN 0.453 nan 8.290 nan 0.000 0.533 49 I N 0.843 121.689 120.570 0.461 0.000 2.396 49 I HA 0.220 4.390 4.170 0.001 0.000 0.292 49 I C 0.320 176.639 176.117 0.336 0.000 0.999 49 I CA -0.900 60.623 61.300 0.373 0.000 1.310 49 I CB 1.298 39.544 38.000 0.410 0.000 1.404 49 I HN 0.033 nan 8.210 nan 0.000 0.496 50 N N 5.668 124.499 118.700 0.217 0.000 2.605 50 N HA 0.040 4.781 4.740 0.001 0.000 0.258 50 N C 0.753 176.325 175.510 0.103 0.000 1.156 50 N CA -0.183 52.957 53.050 0.150 0.000 1.008 50 N CB 0.821 39.384 38.487 0.127 0.000 1.354 50 N HN 0.538 nan 8.380 nan 0.000 0.509 51 V N 1.065 121.001 119.914 0.036 0.000 2.719 51 V HA -0.075 4.046 4.120 0.001 0.000 0.252 51 V C 2.129 178.045 176.094 -0.296 0.000 1.065 51 V CA 0.941 63.069 62.300 -0.286 0.000 1.086 51 V CB -0.472 31.032 31.823 -0.531 0.000 0.700 51 V HN 0.484 nan 8.190 nan 0.000 0.467 52 Q N 1.468 121.213 119.800 -0.092 0.000 2.084 52 Q HA -0.238 4.102 4.340 0.001 0.000 0.202 52 Q C 2.488 178.453 176.000 -0.058 0.000 0.978 52 Q CA 2.368 58.143 55.803 -0.047 0.000 0.844 52 Q CB -0.231 28.509 28.738 0.003 0.000 0.898 52 Q HN 0.741 nan 8.270 nan 0.000 0.426 53 R N -0.018 120.463 120.500 -0.032 0.000 2.075 53 R HA -0.144 4.196 4.340 0.001 0.000 0.232 53 R C 2.544 178.776 176.300 -0.114 0.000 1.126 53 R CA 1.200 57.270 56.100 -0.050 0.000 0.963 53 R CB -0.358 29.965 30.300 0.037 0.000 0.858 53 R HN 0.281 nan 8.270 nan 0.000 0.435 54 L N 0.354 121.574 121.223 -0.005 0.000 2.013 54 L HA -0.181 4.159 4.340 0.001 0.000 0.212 54 L C 2.266 179.061 176.870 -0.125 0.000 1.073 54 L CA 2.417 57.253 54.840 -0.007 0.000 0.753 54 L CB -0.941 40.977 42.059 -0.235 0.000 0.890 54 L HN 0.173 nan 8.230 nan 0.000 0.432 55 S N -1.497 114.114 115.700 -0.148 0.000 2.382 55 S HA -0.250 4.220 4.470 0.001 0.000 0.228 55 S C 2.018 176.612 174.600 -0.009 0.000 1.027 55 S CA 1.407 59.597 58.200 -0.016 0.000 0.991 55 S CB -0.336 62.901 63.200 0.061 0.000 0.823 55 S HN 0.696 nan 8.310 nan 0.000 0.469 56 Q N 1.218 120.979 119.800 -0.064 0.000 2.079 56 Q HA -0.006 4.335 4.340 0.001 0.000 0.200 56 Q C 2.013 177.949 176.000 -0.106 0.000 0.974 56 Q CA 1.600 57.362 55.803 -0.068 0.000 0.840 56 Q CB -0.202 28.486 28.738 -0.083 0.000 0.898 56 Q HN 0.284 nan 8.270 nan 0.000 0.430 57 K N -0.527 119.725 120.400 -0.246 0.000 2.057 57 K HA -0.040 4.280 4.320 0.001 0.000 0.206 57 K C 2.149 178.728 176.600 -0.034 0.000 1.050 57 K CA 1.661 57.772 56.287 -0.294 0.000 0.935 57 K CB -0.693 31.233 32.500 -0.957 0.000 0.715 57 K HN 0.274 nan 8.250 nan 0.000 0.439 58 T N 1.534 116.091 114.554 0.006 0.000 2.777 58 T HA -0.121 4.229 4.350 0.001 0.000 0.266 58 T C 1.941 176.680 174.700 0.065 0.000 1.040 58 T CA 1.407 63.554 62.100 0.078 0.000 1.141 58 T CB -0.000 68.923 68.868 0.092 0.000 0.868 58 T HN 0.290 nan 8.240 nan 0.000 0.444 59 K N 1.036 121.490 120.400 0.089 0.000 2.057 59 K HA -0.125 4.196 4.320 0.001 0.000 0.207 59 K C 2.178 178.824 176.600 0.076 0.000 1.049 59 K CA 1.378 57.734 56.287 0.117 0.000 0.931 59 K CB -0.015 32.535 32.500 0.084 0.000 0.714 59 K HN 0.389 nan 8.250 nan 0.000 0.440 60 E N -0.254 119.973 120.200 0.045 0.000 2.077 60 E HA -0.211 4.140 4.350 0.001 0.000 0.193 60 E C 1.799 178.431 176.600 0.053 0.000 0.989 60 E CA 1.375 57.795 56.400 0.033 0.000 0.800 60 E CB -0.216 29.495 29.700 0.020 0.000 0.746 60 E HN 0.315 nan 8.360 nan 0.000 0.452 61 F N 1.143 121.017 119.950 -0.125 0.000 2.075 61 F HA -0.189 4.338 4.527 -0.001 0.000 0.297 61 F C 2.049 177.763 175.800 -0.142 0.000 1.113 61 F CA 1.982 59.810 58.000 -0.285 0.000 1.218 61 F CB -0.500 38.073 39.000 -0.712 0.000 0.984 61 F HN 0.028 nan 8.300 nan 0.000 0.472 62 H N -1.060 117.884 119.070 -0.210 0.000 2.387 62 H HA -0.141 4.416 4.556 0.001 0.000 0.299 62 H C 1.789 176.991 175.328 -0.210 0.000 1.090 62 H CA 1.411 57.303 56.048 -0.261 0.000 1.332 62 H CB 0.019 29.782 29.762 0.001 0.000 1.386 62 H HN 0.204 nan 8.280 nan 0.000 0.516 63 M N -0.048 119.554 119.600 0.003 0.000 2.556 63 M HA 0.031 4.512 4.480 0.001 0.000 0.245 63 M C 1.801 178.058 176.300 -0.071 0.000 1.128 63 M CA 0.548 55.833 55.300 -0.024 0.000 1.069 63 M CB -0.125 32.480 32.600 0.007 0.000 1.469 63 M HN 0.236 nan 8.290 nan 0.000 0.494 64 S N -0.986 114.651 115.700 -0.105 0.000 2.520 64 S HA 0.237 4.707 4.470 0.001 0.000 0.219 64 S C 0.705 175.236 174.600 -0.116 0.000 1.028 64 S CA -0.529 57.603 58.200 -0.113 0.000 0.921 64 S CB 0.232 63.347 63.200 -0.141 0.000 0.844 64 S HN 0.399 nan 8.310 nan 0.000 0.495 65 I N 4.051 124.515 120.570 -0.175 0.000 2.692 65 I HA 0.204 4.374 4.170 0.001 0.000 0.284 65 I C 0.409 176.395 176.117 -0.219 0.000 1.159 65 I CA 0.242 61.407 61.300 -0.224 0.000 1.423 65 I CB 1.118 38.737 38.000 -0.634 0.000 1.380 65 I HN 0.437 nan 8.210 nan 0.000 0.580 66 T N 3.712 118.164 114.554 -0.170 0.000 2.944 66 T HA 0.483 4.833 4.350 0.001 0.000 0.284 66 T C -1.929 172.651 174.700 -0.201 0.000 1.010 66 T CA -1.687 60.323 62.100 -0.150 0.000 1.025 66 T CB 1.426 70.247 68.868 -0.079 0.000 1.079 66 T HN 0.370 nan 8.240 nan 0.000 0.516 67 P HA -0.111 nan 4.420 nan 0.000 0.216 67 P C 1.432 178.662 177.300 -0.116 0.000 1.150 67 P CA 1.056 64.036 63.100 -0.199 0.000 0.843 67 P CB 0.104 31.750 31.700 -0.089 0.000 0.787 68 E N 0.320 120.526 120.200 0.010 0.000 2.058 68 E HA -0.240 4.110 4.350 0.001 0.000 0.194 68 E C 1.798 178.441 176.600 0.073 0.000 0.997 68 E CA 1.289 57.754 56.400 0.108 0.000 0.801 68 E CB -0.252 29.493 29.700 0.075 0.000 0.746 68 E HN 0.297 nan 8.360 nan 0.000 0.450 69 E N 0.345 120.533 120.200 -0.021 0.000 2.110 69 E HA -0.181 4.169 4.350 0.001 0.000 0.193 69 E C 2.148 178.680 176.600 -0.113 0.000 0.988 69 E CA 1.056 57.437 56.400 -0.032 0.000 0.804 69 E CB 0.012 29.679 29.700 -0.055 0.000 0.745 69 E HN 0.220 nan 8.360 nan 0.000 0.458 70 K N 0.155 120.356 120.400 -0.332 0.000 2.057 70 K HA -0.163 4.157 4.320 0.001 0.000 0.207 70 K C 1.850 178.333 176.600 -0.194 0.000 1.049 70 K CA 1.484 57.447 56.287 -0.540 0.000 0.931 70 K CB -0.214 31.764 32.500 -0.869 0.000 0.714 70 K HN 0.234 nan 8.250 nan 0.000 0.440 71 W N 1.774 123.051 121.300 -0.039 0.000 2.363 71 W HA -0.159 4.502 4.660 0.001 0.000 0.296 71 W C 1.675 178.267 176.519 0.121 0.000 1.212 71 W CA 0.362 57.725 57.345 0.030 0.000 1.260 71 W CB -0.075 29.387 29.460 0.004 0.000 1.131 71 W HN 0.082 nan 8.180 nan 0.000 0.530 72 D N -0.189 120.418 120.400 0.345 0.000 2.264 72 D HA -0.067 4.573 4.640 0.001 0.000 0.208 72 D C 1.779 178.289 176.300 0.351 0.000 0.966 72 D CA 1.139 55.340 54.000 0.336 0.000 0.864 72 D CB -0.280 40.648 40.800 0.214 0.000 0.933 72 D HN 0.232 nan 8.370 nan 0.000 0.499 73 L N -0.104 121.296 121.223 0.295 0.000 2.693 73 L HA 0.320 4.660 4.340 0.001 0.000 0.235 73 L C 0.776 177.865 176.870 0.365 0.000 1.127 73 L CA -0.364 54.650 54.840 0.289 0.000 0.914 73 L CB 0.276 42.528 42.059 0.322 0.000 1.193 73 L HN -0.165 nan 8.230 nan 0.000 0.502 74 A N 1.575 124.656 122.820 0.435 0.000 2.498 74 A HA 0.296 4.617 4.320 0.001 0.000 0.239 74 A C 0.560 178.380 177.584 0.393 0.000 1.068 74 A CA -0.378 51.899 52.037 0.400 0.000 0.766 74 A CB -0.081 19.152 19.000 0.389 0.000 1.003 74 A HN 0.339 nan 8.150 nan 0.000 0.497 75 I N 0.144 120.845 120.570 0.218 0.000 3.194 75 I HA 0.192 4.363 4.170 0.001 0.000 0.283 75 I C 1.577 177.777 176.117 0.139 0.000 1.199 75 I CA -0.201 61.153 61.300 0.090 0.000 1.328 75 I CB 0.477 38.355 38.000 -0.203 0.000 1.404 75 I HN 0.924 nan 8.210 nan 0.000 0.618 76 R N 2.752 123.292 120.500 0.067 0.000 2.193 76 R HA -0.067 4.274 4.340 0.001 0.000 0.229 76 R C 1.706 177.988 176.300 -0.030 0.000 1.110 76 R CA 1.312 57.439 56.100 0.045 0.000 0.988 76 R CB -0.625 29.694 30.300 0.031 0.000 0.871 76 R HN 0.831 nan 8.270 nan 0.000 0.458 77 A N 0.478 123.223 122.820 -0.125 0.000 2.019 77 A HA -0.111 4.210 4.320 0.001 0.000 0.219 77 A C 1.079 178.432 177.584 -0.386 0.000 1.164 77 A CA 0.887 52.745 52.037 -0.298 0.000 0.644 77 A CB -0.405 18.314 19.000 -0.468 0.000 0.805 77 A HN 0.532 nan 8.150 nan 0.000 0.449 78 Y N -1.914 118.409 120.300 0.038 0.000 2.498 78 Y HA 0.262 4.813 4.550 0.001 0.000 0.259 78 Y C 0.704 176.735 175.900 0.217 0.000 1.086 78 Y CA 0.065 58.258 58.100 0.155 0.000 1.287 78 Y CB 0.541 39.095 38.460 0.156 0.000 1.146 78 Y HN 0.307 nan 8.280 nan 0.000 0.523 79 N N 0.397 119.231 118.700 0.224 0.000 2.549 79 N HA 0.141 4.881 4.740 0.001 0.000 0.281 79 N C -0.110 175.372 175.510 -0.046 0.000 1.084 79 N CA -0.163 52.919 53.050 0.054 0.000 0.862 79 N CB 1.122 39.586 38.487 -0.039 0.000 1.333 79 N HN 0.033 nan 8.380 nan 0.000 0.523 80 K N 1.363 121.729 120.400 -0.056 0.000 2.360 80 K HA -0.051 4.269 4.320 0.001 0.000 0.201 80 K C 0.639 177.213 176.600 -0.044 0.000 1.046 80 K CA 0.968 57.229 56.287 -0.043 0.000 0.945 80 K CB 0.400 32.873 32.500 -0.044 0.000 0.750 80 K HN 0.613 nan 8.250 nan 0.000 0.464 81 E N -0.066 120.068 120.200 -0.110 0.000 2.338 81 E HA -0.117 4.234 4.350 0.001 0.000 0.197 81 E C 0.086 176.754 176.600 0.112 0.000 1.007 81 E CA 0.698 57.068 56.400 -0.051 0.000 0.849 81 E CB 0.001 29.631 29.700 -0.117 0.000 0.774 81 E HN 0.516 nan 8.360 nan 0.000 0.506 82 H N 0.649 119.747 119.070 0.046 0.000 2.423 82 H HA 0.156 4.712 4.556 0.001 0.000 0.227 82 H C 0.818 176.163 175.328 0.029 0.000 1.596 82 H CA -0.712 55.365 56.048 0.048 0.000 1.207 82 H CB 0.480 30.286 29.762 0.073 0.000 1.595 82 H HN -0.010 nan 8.280 nan 0.000 0.534 83 Q N 0.481 120.356 119.800 0.125 0.000 2.291 83 Q HA -0.119 4.222 4.340 0.001 0.000 0.206 83 Q C 0.792 176.821 176.000 0.049 0.000 0.976 83 Q CA 1.002 56.844 55.803 0.065 0.000 0.875 83 Q CB 0.208 28.970 28.738 0.040 0.000 0.927 83 Q HN 0.665 nan 8.270 nan 0.000 0.450 84 D N 0.347 120.779 120.400 0.053 0.000 2.347 84 D HA -0.033 4.607 4.640 0.001 0.000 0.213 84 D C 0.064 176.379 176.300 0.025 0.000 0.985 84 D CA 0.401 54.418 54.000 0.028 0.000 0.879 84 D CB 0.202 41.014 40.800 0.020 0.000 0.919 84 D HN 0.303 nan 8.370 nan 0.000 0.526 85 Q N 0.849 120.675 119.800 0.042 0.000 2.571 85 Q HA 0.214 4.554 4.340 0.001 0.000 0.222 85 Q C 0.737 176.746 176.000 0.016 0.000 1.167 85 Q CA -0.275 55.547 55.803 0.031 0.000 0.966 85 Q CB 1.672 30.441 28.738 0.051 0.000 1.274 85 Q HN -0.037 nan 8.270 nan 0.000 0.552 86 V N 1.782 121.698 119.914 0.004 0.000 2.581 86 V HA -0.066 4.054 4.120 0.001 0.000 0.240 86 V C 1.780 177.869 176.094 -0.008 0.000 1.054 86 V CA 1.212 63.504 62.300 -0.014 0.000 1.076 86 V CB 0.037 31.856 31.823 -0.006 0.000 0.748 86 V HN 0.577 nan 8.190 nan 0.000 0.474 87 R N 0.321 120.840 120.500 0.032 0.000 2.103 87 R HA 0.407 4.748 4.340 0.001 0.000 0.212 87 R C 0.995 177.372 176.300 0.128 0.000 1.107 87 R CA 0.736 56.892 56.100 0.093 0.000 1.025 87 R CB -0.022 30.315 30.300 0.061 0.000 0.929 87 R HN 0.406 nan 8.270 nan 0.000 0.456 88 A N 1.030 123.874 122.820 0.041 0.000 2.301 88 A HA 0.620 4.940 4.320 0.001 0.000 0.298 88 A C 0.227 177.788 177.584 -0.038 0.000 1.185 88 A CA 0.364 52.379 52.037 -0.037 0.000 0.830 88 A CB 0.719 19.672 19.000 -0.079 0.000 1.112 88 A HN 0.453 nan 8.150 nan 0.000 0.508 89 G N 0.103 108.837 108.800 -0.110 0.000 2.293 89 G HA2 0.190 4.151 3.960 0.001 0.000 0.282 89 G HA3 0.190 4.151 3.960 0.001 0.000 0.282 89 G C -1.206 173.866 174.900 0.286 0.000 1.299 89 G CA -0.639 44.494 45.100 0.056 0.000 1.018 89 G HN 1.031 nan 8.290 nan 0.000 0.478 90 Y N 0.414 120.917 120.300 0.340 0.000 2.313 90 Y HA 0.660 5.209 4.550 -0.000 0.000 0.332 90 Y C -0.486 175.564 175.900 0.249 0.000 1.071 90 Y CA -0.211 58.118 58.100 0.381 0.000 1.169 90 Y CB 1.056 39.670 38.460 0.257 0.000 1.192 90 Y HN 0.435 nan 8.280 nan 0.000 0.487 91 Y N 6.161 126.293 120.300 -0.280 0.000 2.478 91 Y HA 0.334 4.885 4.550 0.001 0.000 0.329 91 Y C -0.760 174.855 175.900 -0.475 0.000 0.967 91 Y CA -1.289 56.665 58.100 -0.242 0.000 1.255 91 Y CB 0.260 38.662 38.460 -0.097 0.000 1.103 91 Y HN 0.433 nan 8.280 nan 0.000 0.497 92 L N 2.476 123.209 121.223 -0.817 0.000 2.436 92 L HA 0.328 4.669 4.340 0.001 0.000 0.265 92 L C 0.820 177.470 176.870 -0.367 0.000 1.168 92 L CA 0.066 54.577 54.840 -0.548 0.000 0.815 92 L CB 0.668 42.233 42.059 -0.825 0.000 1.109 92 L HN 0.671 nan 8.230 nan 0.000 0.462 93 S N 1.892 117.484 115.700 -0.181 0.000 2.645 93 S HA 0.669 5.139 4.470 0.001 0.000 0.266 93 S C -0.187 174.368 174.600 -0.075 0.000 1.258 93 S CA -0.628 57.513 58.200 -0.097 0.000 0.990 93 S CB 0.704 63.850 63.200 -0.090 0.000 0.967 93 S HN 0.402 nan 8.310 nan 0.000 0.556 94 I N 1.360 121.921 120.570 -0.015 0.000 2.563 94 I HA 0.314 4.484 4.170 0.001 0.000 0.276 94 I C -2.753 173.359 176.117 -0.008 0.000 1.074 94 I CA -2.311 58.999 61.300 0.017 0.000 1.124 94 I CB 1.557 39.603 38.000 0.077 0.000 1.225 94 I HN 0.389 nan 8.210 nan 0.000 0.482 95 P HA 0.010 nan 4.420 nan 0.000 0.261 95 P C 1.078 178.357 177.300 -0.035 0.000 1.173 95 P CA 1.044 64.114 63.100 -0.049 0.000 0.760 95 P CB 0.581 32.254 31.700 -0.045 0.000 0.783 96 G N 2.531 111.296 108.800 -0.057 0.000 2.225 96 G HA2 -0.255 3.705 3.960 0.001 0.000 0.254 96 G HA3 -0.255 3.705 3.960 0.001 0.000 0.254 96 G C 1.002 175.888 174.900 -0.023 0.000 0.988 96 G CA 0.305 45.380 45.100 -0.041 0.000 0.625 96 G HN 0.511 nan 8.290 nan 0.000 0.527 97 K N -0.740 119.653 120.400 -0.012 0.000 2.567 97 K HA 0.238 4.558 4.320 0.001 0.000 0.199 97 K C 0.655 177.275 176.600 0.033 0.000 1.412 97 K CA 0.713 57.009 56.287 0.014 0.000 1.020 97 K CB 0.814 33.332 32.500 0.029 0.000 1.487 97 K HN 0.385 nan 8.250 nan 0.000 0.531 98 K N 0.659 121.077 120.400 0.030 0.000 2.541 98 K HA 0.500 4.820 4.320 0.001 0.000 0.250 98 K C -0.053 176.557 176.600 0.016 0.000 0.950 98 K CA -0.064 56.257 56.287 0.057 0.000 0.805 98 K CB 1.841 34.392 32.500 0.086 0.000 1.166 98 K HN -0.036 nan 8.250 nan 0.000 0.430 99 A N 4.100 126.945 122.820 0.041 0.000 1.911 99 A HA 0.077 4.397 4.320 0.001 0.000 0.212 99 A C 0.617 178.180 177.584 -0.034 0.000 1.189 99 A CA 0.382 52.409 52.037 -0.016 0.000 0.639 99 A CB 0.070 19.098 19.000 0.046 0.000 0.839 99 A HN 0.452 nan 8.150 nan 0.000 0.449 100 V N 1.576 121.466 119.914 -0.040 0.000 2.924 100 V HA 0.348 4.469 4.120 0.001 0.000 0.305 100 V C -0.212 175.761 176.094 -0.202 0.000 1.073 100 V CA 0.077 62.225 62.300 -0.253 0.000 1.098 100 V CB 0.989 32.572 31.823 -0.401 0.000 1.000 100 V HN 0.718 nan 8.190 nan 0.000 0.484 101 E N 4.375 124.412 120.200 -0.271 0.000 2.413 101 E HA 0.782 5.132 4.350 0.001 0.000 0.277 101 E C -1.321 175.090 176.600 -0.315 0.000 0.958 101 E CA -0.778 55.486 56.400 -0.227 0.000 0.779 101 E CB 2.258 31.896 29.700 -0.103 0.000 1.278 101 E HN 0.759 nan 8.360 nan 0.000 0.456 102 S N 0.714 116.163 115.700 -0.419 0.000 2.615 102 S HA 0.682 5.152 4.470 0.001 0.000 0.269 102 S C -1.587 172.768 174.600 -0.409 0.000 1.161 102 S CA -1.006 57.007 58.200 -0.313 0.000 0.817 102 S CB 1.327 64.339 63.200 -0.313 0.000 1.131 102 S HN 0.596 nan 8.310 nan 0.000 0.467 103 F N 1.091 120.938 119.950 -0.171 0.000 2.536 103 F HA 0.702 5.230 4.527 0.001 0.000 0.322 103 F C -0.578 175.259 175.800 0.061 0.000 1.144 103 F CA -0.802 57.203 58.000 0.008 0.000 0.924 103 F CB 1.458 40.651 39.000 0.320 0.000 1.181 103 F HN 1.058 nan 8.300 nan 0.000 0.438 104 C N 8.027 127.029 119.300 -0.497 0.000 2.382 104 C HA 0.852 5.312 4.460 0.001 0.000 0.327 104 C C -1.223 173.448 174.990 -0.531 0.000 1.250 104 C CA -0.378 58.409 59.018 -0.386 0.000 1.707 104 C CB -0.236 27.375 27.740 -0.215 0.000 2.272 104 C HN 0.840 nan 8.230 nan 0.000 0.506 105 Y N 4.202 124.256 120.300 -0.409 0.000 2.553 105 Y HA 0.829 5.380 4.550 0.000 0.000 0.347 105 Y C -1.066 174.793 175.900 -0.067 0.000 1.019 105 Y CA -1.459 56.429 58.100 -0.353 0.000 1.032 105 Y CB 0.499 38.698 38.460 -0.435 0.000 1.284 105 Y HN 0.604 nan 8.280 nan 0.000 0.466 106 L N 1.114 122.348 121.223 0.019 0.000 2.391 106 L HA 0.440 4.780 4.340 0.001 0.000 0.266 106 L C 0.047 176.701 176.870 -0.361 0.000 1.035 106 L CA -1.568 53.253 54.840 -0.030 0.000 0.877 106 L CB 0.700 42.797 42.059 0.063 0.000 1.504 106 L HN 0.729 nan 8.230 nan 0.000 0.503 107 N N 1.260 119.555 118.700 -0.675 0.000 2.365 107 N HA -0.034 4.706 4.740 0.001 0.000 0.265 107 N C -1.997 173.062 175.510 -0.752 0.000 1.288 107 N CA -0.770 51.590 53.050 -1.150 0.000 0.869 107 N CB 1.106 38.745 38.487 -1.413 0.000 1.071 107 N HN 0.230 nan 8.380 nan 0.000 0.480 108 P HA -0.012 nan 4.420 nan 0.000 0.225 108 P C 0.393 177.697 177.300 0.007 0.000 1.148 108 P CA 0.795 63.801 63.100 -0.157 0.000 0.779 108 P CB 0.298 31.948 31.700 -0.083 0.000 0.780 109 N N -1.220 117.480 118.700 0.001 0.000 2.515 109 N HA -0.012 4.728 4.740 0.001 0.000 0.185 109 N C -0.019 175.644 175.510 0.255 0.000 1.109 109 N CA 0.480 53.614 53.050 0.139 0.000 0.903 109 N CB -0.322 38.275 38.487 0.184 0.000 0.969 109 N HN 0.112 nan 8.380 nan 0.000 0.450 110 F N 2.142 122.085 119.950 -0.011 0.000 2.651 110 F HA 0.123 4.651 4.527 0.002 0.000 0.347 110 F C 1.349 177.164 175.800 0.026 0.000 1.284 110 F CA -0.944 56.993 58.000 -0.105 0.000 1.175 110 F CB -1.311 37.611 39.000 -0.130 0.000 1.542 110 F HN -0.204 nan 8.300 nan 0.000 0.661 111 T N -0.681 114.039 114.554 0.276 0.000 2.897 111 T HA 0.374 4.725 4.350 0.001 0.000 0.278 111 T C -1.755 173.043 174.700 0.164 0.000 0.981 111 T CA -2.077 60.140 62.100 0.194 0.000 0.973 111 T CB 1.766 70.734 68.868 0.167 0.000 1.092 111 T HN -0.004 nan 8.240 nan 0.000 0.543 112 P HA -0.071 nan 4.420 nan 0.000 0.218 112 P C 0.904 178.251 177.300 0.079 0.000 1.148 112 P CA 1.103 64.254 63.100 0.084 0.000 0.822 112 P CB -0.113 31.628 31.700 0.067 0.000 0.784 113 D N -3.337 117.116 120.400 0.088 0.000 2.349 113 D HA -0.109 4.532 4.640 0.001 0.000 0.215 113 D C 0.763 177.110 176.300 0.079 0.000 1.016 113 D CA 0.082 54.121 54.000 0.064 0.000 0.870 113 D CB -1.332 39.495 40.800 0.044 0.000 0.917 113 D HN 0.212 nan 8.370 nan 0.000 0.524 114 H N 1.351 120.441 119.070 0.033 0.000 2.928 114 H HA 0.036 4.592 4.556 0.000 0.000 0.338 114 H C -1.565 173.743 175.328 -0.032 0.000 1.047 114 H CA -0.880 55.187 56.048 0.032 0.000 1.435 114 H CB 1.544 31.360 29.762 0.091 0.000 1.428 114 H HN -0.159 nan 8.280 nan 0.000 0.590 115 P HA -0.123 nan 4.420 nan 0.000 0.218 115 P C 1.411 178.685 177.300 -0.043 0.000 1.148 115 P CA 1.147 64.181 63.100 -0.110 0.000 0.822 115 P CB 0.342 31.937 31.700 -0.175 0.000 0.784 116 R N -1.017 119.541 120.500 0.097 0.000 2.153 116 R HA 0.065 4.405 4.340 0.001 0.000 0.218 116 R C 2.042 178.159 176.300 -0.305 0.000 1.072 116 R CA 0.787 56.717 56.100 -0.283 0.000 0.990 116 R CB -1.017 28.826 30.300 -0.760 0.000 0.889 116 R HN 0.262 nan 8.270 nan 0.000 0.452 117 I N 1.151 121.644 120.570 -0.128 0.000 2.286 117 I HA -0.175 3.995 4.170 0.001 0.000 0.245 117 I C 2.257 178.334 176.117 -0.066 0.000 1.104 117 I CA 1.079 62.313 61.300 -0.109 0.000 1.397 117 I CB -0.838 37.146 38.000 -0.026 0.000 1.072 117 I HN 0.105 nan 8.210 nan 0.000 0.417 118 Q N 0.672 120.450 119.800 -0.036 0.000 2.124 118 Q HA -0.076 4.264 4.340 0.001 0.000 0.202 118 Q C 2.263 178.227 176.000 -0.060 0.000 0.977 118 Q CA 1.712 57.494 55.803 -0.035 0.000 0.850 118 Q CB -0.257 28.465 28.738 -0.026 0.000 0.901 118 Q HN 0.512 nan 8.270 nan 0.000 0.429 119 A N 0.586 123.349 122.820 -0.094 0.000 2.167 119 A HA -0.049 4.271 4.320 0.001 0.000 0.214 119 A C 0.526 178.041 177.584 -0.115 0.000 1.151 119 A CA 0.383 52.358 52.037 -0.104 0.000 0.735 119 A CB -0.049 18.871 19.000 -0.133 0.000 0.802 119 A HN 0.376 nan 8.150 nan 0.000 0.467 120 K N 0.120 120.444 120.400 -0.127 0.000 3.125 120 K HA -0.112 4.208 4.320 0.001 0.000 0.268 120 K C -0.682 175.833 176.600 -0.143 0.000 1.078 120 K CA 0.759 56.979 56.287 -0.110 0.000 0.775 120 K CB -2.508 29.954 32.500 -0.063 0.000 1.253 120 K HN 0.495 nan 8.250 nan 0.000 0.486 121 T N 2.228 116.630 114.554 -0.253 0.000 2.888 121 T HA 0.180 4.530 4.350 0.001 0.000 0.301 121 T C -2.112 172.490 174.700 -0.163 0.000 1.001 121 T CA -0.954 60.945 62.100 -0.335 0.000 1.147 121 T CB 0.687 69.136 68.868 -0.700 0.000 0.931 121 T HN -0.003 nan 8.240 nan 0.000 0.541 122 P HA 0.026 nan 4.420 nan 0.000 0.266 122 P C 1.004 178.372 177.300 0.115 0.000 1.193 122 P CA 0.725 63.848 63.100 0.037 0.000 0.770 122 P CB 0.205 31.971 31.700 0.110 0.000 0.836 123 T N -1.834 112.760 114.554 0.066 0.000 6.412 123 T HA -0.259 4.091 4.350 0.001 0.000 0.279 123 T C 0.048 174.667 174.700 -0.136 0.000 2.177 123 T CA 1.060 63.162 62.100 0.003 0.000 3.599 123 T CB -2.910 65.984 68.868 0.043 0.000 1.259 123 T HN 0.609 nan 8.240 nan 0.000 1.146 124 H N 1.964 120.937 119.070 -0.161 0.000 2.488 124 H HA 0.837 5.393 4.556 0.001 0.000 0.322 124 H C 0.223 175.418 175.328 -0.222 0.000 1.078 124 H CA -0.361 55.461 56.048 -0.376 0.000 1.260 124 H CB 1.167 30.488 29.762 -0.735 0.000 1.425 124 H HN 0.615 nan 8.280 nan 0.000 0.471 125 E N 1.295 121.504 120.200 0.016 0.000 2.408 125 E HA 0.379 4.729 4.350 0.001 0.000 0.275 125 E C -1.011 175.666 176.600 0.128 0.000 0.935 125 E CA -1.073 55.358 56.400 0.050 0.000 0.775 125 E CB 2.823 32.553 29.700 0.049 0.000 1.277 125 E HN 0.195 nan 8.360 nan 0.000 0.455 126 V N 2.768 122.735 119.914 0.088 0.000 2.461 126 V HA 0.114 4.234 4.120 0.001 0.000 0.275 126 V C 0.184 176.318 176.094 0.067 0.000 1.047 126 V CA -0.805 61.564 62.300 0.116 0.000 0.955 126 V CB 0.560 32.442 31.823 0.098 0.000 0.988 126 V HN 0.565 nan 8.190 nan 0.000 0.471 127 N N 2.781 121.522 118.700 0.069 0.000 2.395 127 N HA 0.166 4.906 4.740 0.001 0.000 0.246 127 N C -0.233 175.176 175.510 -0.169 0.000 1.246 127 N CA -0.012 52.974 53.050 -0.107 0.000 0.879 127 N CB 1.287 39.709 38.487 -0.108 0.000 1.098 127 N HN 0.649 nan 8.380 nan 0.000 0.444 128 V N -1.087 118.627 119.914 -0.333 0.000 2.581 128 V HA 0.758 4.879 4.120 0.001 0.000 0.303 128 V C -0.908 175.003 176.094 -0.304 0.000 1.041 128 V CA -0.906 61.291 62.300 -0.171 0.000 0.907 128 V CB 1.012 32.816 31.823 -0.033 0.000 0.994 128 V HN 0.564 nan 8.190 nan 0.000 0.442 129 W N 2.884 124.324 121.300 0.233 0.000 2.950 129 W HA 0.743 5.404 4.660 0.002 0.000 0.340 129 W C -2.214 174.398 176.519 0.156 0.000 1.139 129 W CA -1.673 55.806 57.345 0.223 0.000 1.188 129 W CB 1.667 31.207 29.460 0.133 0.000 1.426 129 W HN 0.507 nan 8.180 nan 0.000 0.531 130 P HA 0.067 nan 4.420 nan 0.000 0.274 130 P C -0.434 177.029 177.300 0.271 0.000 1.260 130 P CA -0.110 63.121 63.100 0.219 0.000 0.793 130 P CB 0.746 32.445 31.700 -0.001 0.000 1.048 131 D N 0.517 121.062 120.400 0.242 0.000 2.458 131 D HA -0.029 4.611 4.640 0.001 0.000 0.243 131 D C 1.233 177.657 176.300 0.207 0.000 1.146 131 D CA 0.194 54.312 54.000 0.197 0.000 0.877 131 D CB 0.543 41.432 40.800 0.149 0.000 1.176 131 D HN 0.434 nan 8.370 nan 0.000 0.461 132 E N 1.314 121.604 120.200 0.150 0.000 2.118 132 E HA -0.205 4.145 4.350 0.001 0.000 0.195 132 E C 1.665 178.323 176.600 0.097 0.000 0.992 132 E CA 2.015 58.489 56.400 0.122 0.000 0.804 132 E CB -0.131 29.610 29.700 0.068 0.000 0.741 132 E HN 0.582 nan 8.360 nan 0.000 0.458 133 T N -1.707 112.889 114.554 0.070 0.000 2.867 133 T HA -0.093 4.257 4.350 0.001 0.000 0.268 133 T C 1.744 176.447 174.700 0.005 0.000 1.057 133 T CA 1.268 63.388 62.100 0.034 0.000 1.136 133 T CB -0.195 68.688 68.868 0.025 0.000 0.874 133 T HN 0.122 nan 8.240 nan 0.000 0.466 134 K N 0.193 120.599 120.400 0.010 0.000 2.167 134 K HA 0.031 4.352 4.320 0.001 0.000 0.203 134 K C 0.597 176.987 176.600 -0.350 0.000 1.052 134 K CA 0.727 56.937 56.287 -0.129 0.000 0.956 134 K CB 0.114 32.574 32.500 -0.066 0.000 0.735 134 K HN 0.543 nan 8.250 nan 0.000 0.451 135 H N 0.755 119.855 119.070 0.049 0.000 2.379 135 H HA 0.203 4.759 4.556 0.000 0.000 0.229 135 H C -2.601 172.791 175.328 0.108 0.000 1.423 135 H CA -2.081 54.010 56.048 0.072 0.000 1.375 135 H CB 0.643 30.463 29.762 0.096 0.000 1.592 135 H HN 0.032 nan 8.280 nan 0.000 0.507 136 P HA -0.003 nan 4.420 nan 0.000 0.263 136 P C 1.254 178.621 177.300 0.111 0.000 1.195 136 P CA 1.126 64.279 63.100 0.089 0.000 0.762 136 P CB 0.758 32.481 31.700 0.039 0.000 0.799 137 G N 3.055 111.909 108.800 0.091 0.000 2.212 137 G HA2 -0.393 3.568 3.960 0.001 0.000 0.266 137 G HA3 -0.393 3.568 3.960 0.001 0.000 0.266 137 G C 0.615 175.583 174.900 0.113 0.000 0.978 137 G CA 0.310 45.456 45.100 0.076 0.000 0.632 137 G HN 0.489 nan 8.290 nan 0.000 0.537 138 F N 1.217 121.178 119.950 0.018 0.000 2.075 138 F HA -0.025 4.501 4.527 -0.001 0.000 0.297 138 F C 2.668 178.390 175.800 -0.131 0.000 1.113 138 F CA 2.719 60.721 58.000 0.003 0.000 1.218 138 F CB -0.445 38.571 39.000 0.028 0.000 0.984 138 F HN 0.351 nan 8.300 nan 0.000 0.472 139 Q N 0.138 119.665 119.800 -0.456 0.000 2.061 139 Q HA -0.244 4.096 4.340 0.001 0.000 0.204 139 Q C 1.866 177.370 176.000 -0.826 0.000 0.984 139 Q CA 2.242 57.389 55.803 -1.092 0.000 0.846 139 Q CB -0.334 27.773 28.738 -1.052 0.000 0.902 139 Q HN 0.425 nan 8.270 nan 0.000 0.421 140 D N -0.214 119.934 120.400 -0.420 0.000 2.117 140 D HA -0.159 4.481 4.640 0.001 0.000 0.197 140 D C 1.607 177.785 176.300 -0.203 0.000 0.987 140 D CA 0.941 54.783 54.000 -0.263 0.000 0.829 140 D CB -0.398 40.329 40.800 -0.123 0.000 0.961 140 D HN 0.292 nan 8.370 nan 0.000 0.460 141 F N 1.808 121.608 119.950 -0.250 0.000 2.102 141 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 141 F C 2.244 177.937 175.800 -0.179 0.000 1.105 141 F CA 1.618 59.523 58.000 -0.159 0.000 1.239 141 F CB -0.203 38.734 39.000 -0.105 0.000 0.991 141 F HN -0.068 nan 8.300 nan 0.000 0.474 142 A N 0.021 122.585 122.820 -0.427 0.000 1.902 142 A HA -0.180 4.140 4.320 0.001 0.000 0.217 142 A C 2.122 179.551 177.584 -0.258 0.000 1.181 142 A CA 1.826 53.613 52.037 -0.417 0.000 0.623 142 A CB -0.857 17.639 19.000 -0.841 0.000 0.818 142 A HN 0.564 nan 8.150 nan 0.000 0.443 143 E N -1.067 118.906 120.200 -0.379 0.000 2.072 143 E HA -0.237 4.114 4.350 0.001 0.000 0.191 143 E C 2.241 178.764 176.600 -0.129 0.000 0.985 143 E CA 1.329 57.600 56.400 -0.216 0.000 0.801 143 E CB -0.121 29.437 29.700 -0.237 0.000 0.750 143 E HN 0.659 nan 8.360 nan 0.000 0.452 144 Q N 0.184 119.901 119.800 -0.138 0.000 2.124 144 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 144 Q C 1.789 177.706 176.000 -0.138 0.000 0.977 144 Q CA 1.346 57.113 55.803 -0.060 0.000 0.850 144 Q CB -0.393 28.276 28.738 -0.115 0.000 0.901 144 Q HN 0.385 nan 8.270 nan 0.000 0.429 145 Y N -0.445 119.608 120.300 -0.411 0.000 2.181 145 Y HA -0.276 4.273 4.550 -0.000 0.000 0.288 145 Y C 1.931 177.700 175.900 -0.218 0.000 1.146 145 Y CA 1.921 59.810 58.100 -0.353 0.000 1.164 145 Y CB -0.757 37.462 38.460 -0.402 0.000 0.982 145 Y HN 0.296 nan 8.280 nan 0.000 0.515 146 Y N -0.744 119.295 120.300 -0.436 0.000 2.114 146 Y HA -0.353 4.197 4.550 -0.000 0.000 0.282 146 Y C 1.913 177.363 175.900 -0.749 0.000 1.165 146 Y CA 2.308 60.001 58.100 -0.678 0.000 1.148 146 Y CB -0.873 37.209 38.460 -0.630 0.000 0.972 146 Y HN 0.238 nan 8.280 nan 0.000 0.504 147 W N 0.076 121.358 121.300 -0.031 0.000 2.436 147 W HA -0.121 4.538 4.660 -0.001 0.000 0.284 147 W C 2.047 178.485 176.519 -0.134 0.000 1.225 147 W CA 0.496 57.797 57.345 -0.074 0.000 1.271 147 W CB -0.211 29.200 29.460 -0.081 0.000 1.114 147 W HN 0.029 nan 8.180 nan 0.000 0.559 148 D N -0.055 120.300 120.400 -0.075 0.000 2.097 148 D HA -0.172 4.468 4.640 0.001 0.000 0.197 148 D C 2.250 178.383 176.300 -0.278 0.000 0.984 148 D CA 1.251 55.181 54.000 -0.118 0.000 0.826 148 D CB -0.836 39.895 40.800 -0.115 0.000 0.973 148 D HN 0.001 nan 8.370 nan 0.000 0.460 149 V N 0.154 119.634 119.914 -0.722 0.000 2.667 149 V HA -0.137 3.984 4.120 0.001 0.000 0.252 149 V C 1.901 177.562 176.094 -0.722 0.000 1.065 149 V CA 0.890 62.649 62.300 -0.901 0.000 1.083 149 V CB -0.400 30.582 31.823 -1.401 0.000 0.692 149 V HN 0.068 nan 8.190 nan 0.000 0.468 150 F N 1.729 121.250 119.950 -0.715 0.000 2.134 150 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 150 F C 2.119 177.988 175.800 0.116 0.000 1.097 150 F CA 2.006 59.931 58.000 -0.126 0.000 1.264 150 F CB -0.852 38.150 39.000 0.004 0.000 1.001 150 F HN 0.196 nan 8.300 nan 0.000 0.479 151 G N 0.575 109.563 108.800 0.312 0.000 2.418 151 G HA2 -0.288 3.672 3.960 0.001 0.000 0.217 151 G HA3 -0.288 3.672 3.960 0.001 0.000 0.217 151 G C 1.575 176.598 174.900 0.206 0.000 1.158 151 G CA 0.972 46.250 45.100 0.298 0.000 0.771 151 G HN 0.443 nan 8.290 nan 0.000 0.545 152 L N 1.199 122.501 121.223 0.131 0.000 2.046 152 L HA 0.008 4.348 4.340 0.001 0.000 0.208 152 L C 2.823 179.663 176.870 -0.050 0.000 1.077 152 L CA 2.509 57.416 54.840 0.112 0.000 0.747 152 L CB -0.767 41.264 42.059 -0.047 0.000 0.896 152 L HN 0.160 nan 8.230 nan 0.000 0.432 153 S N -0.711 114.942 115.700 -0.078 0.000 2.382 153 S HA -0.161 4.310 4.470 0.001 0.000 0.228 153 S C 1.985 176.503 174.600 -0.137 0.000 1.027 153 S CA 1.376 59.513 58.200 -0.104 0.000 0.991 153 S CB -0.380 62.805 63.200 -0.024 0.000 0.823 153 S HN 0.585 nan 8.310 nan 0.000 0.469 154 S N 1.645 117.319 115.700 -0.044 0.000 2.368 154 S HA -0.051 4.420 4.470 0.001 0.000 0.225 154 S C 2.281 176.855 174.600 -0.044 0.000 1.030 154 S CA 0.994 59.200 58.200 0.009 0.000 0.999 154 S CB -0.496 62.740 63.200 0.060 0.000 0.844 154 S HN 0.618 nan 8.310 nan 0.000 0.459 155 A N 1.413 124.135 122.820 -0.162 0.000 1.902 155 A HA -0.005 4.316 4.320 0.001 0.000 0.217 155 A C 2.109 179.593 177.584 -0.167 0.000 1.181 155 A CA 1.144 52.985 52.037 -0.328 0.000 0.623 155 A CB -0.725 17.696 19.000 -0.966 0.000 0.818 155 A HN 0.454 nan 8.150 nan 0.000 0.443 156 L N -0.664 120.508 121.223 -0.084 0.000 2.083 156 L HA -0.159 4.182 4.340 0.001 0.000 0.209 156 L C 2.474 179.459 176.870 0.191 0.000 1.083 156 L CA 0.935 55.816 54.840 0.068 0.000 0.752 156 L CB -0.512 41.625 42.059 0.129 0.000 0.899 156 L HN 0.363 nan 8.230 nan 0.000 0.433 157 L N -0.420 120.869 121.223 0.110 0.000 2.201 157 L HA -0.199 4.141 4.340 0.001 0.000 0.212 157 L C 2.554 179.611 176.870 0.313 0.000 1.105 157 L CA 1.184 56.144 54.840 0.200 0.000 0.775 157 L CB -0.406 41.684 42.059 0.051 0.000 0.913 157 L HN 0.243 nan 8.230 nan 0.000 0.440 158 K N -0.052 120.452 120.400 0.174 0.000 2.097 158 K HA -0.090 4.230 4.320 0.001 0.000 0.205 158 K C 2.166 178.854 176.600 0.147 0.000 1.050 158 K CA 1.212 57.590 56.287 0.150 0.000 0.938 158 K CB -0.394 32.139 32.500 0.055 0.000 0.718 158 K HN 0.369 nan 8.250 nan 0.000 0.442 159 G N 0.248 109.106 108.800 0.097 0.000 2.418 159 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 159 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 159 G C 1.194 176.141 174.900 0.079 0.000 1.158 159 G CA 0.687 45.801 45.100 0.024 0.000 0.771 159 G HN 0.209 nan 8.290 nan 0.000 0.545 160 Y N 1.269 121.684 120.300 0.191 0.000 2.242 160 Y HA 0.058 4.609 4.550 0.000 0.000 0.291 160 Y C 3.127 179.316 175.900 0.481 0.000 1.137 160 Y CA 0.911 59.203 58.100 0.320 0.000 1.181 160 Y CB -0.253 38.351 38.460 0.240 0.000 0.989 160 Y HN 0.267 nan 8.280 nan 0.000 0.527 161 A N 0.077 123.282 122.820 0.642 0.000 1.858 161 A HA -0.168 4.152 4.320 0.001 0.000 0.216 161 A C 2.232 179.900 177.584 0.139 0.000 1.190 161 A CA 1.658 53.903 52.037 0.347 0.000 0.617 161 A CB -1.125 18.023 19.000 0.247 0.000 0.827 161 A HN 0.455 nan 8.150 nan 0.000 0.443 162 L N -0.734 120.568 121.223 0.131 0.000 2.079 162 L HA -0.220 4.120 4.340 0.001 0.000 0.210 162 L C 3.077 179.992 176.870 0.075 0.000 1.081 162 L CA 1.054 55.929 54.840 0.059 0.000 0.752 162 L CB -0.580 41.505 42.059 0.042 0.000 0.896 162 L HN 0.458 nan 8.230 nan 0.000 0.433 163 A N -0.090 122.813 122.820 0.139 0.000 1.972 163 A HA -0.137 4.183 4.320 0.001 0.000 0.219 163 A C 2.058 179.786 177.584 0.242 0.000 1.169 163 A CA 1.356 53.506 52.037 0.189 0.000 0.635 163 A CB -0.556 18.586 19.000 0.237 0.000 0.810 163 A HN 0.422 nan 8.150 nan 0.000 0.446 164 L N -1.104 120.246 121.223 0.213 0.000 2.611 164 L HA 0.243 4.584 4.340 0.001 0.000 0.229 164 L C 1.490 178.330 176.870 -0.049 0.000 1.137 164 L CA 0.459 55.372 54.840 0.121 0.000 0.901 164 L CB -0.069 42.111 42.059 0.200 0.000 1.098 164 L HN 0.563 nan 8.230 nan 0.000 0.456 165 G N -0.346 108.417 108.800 -0.062 0.000 2.136 165 G HA2 -0.219 3.741 3.960 0.001 0.000 0.242 165 G HA3 -0.219 3.741 3.960 0.001 0.000 0.242 165 G C 0.259 175.020 174.900 -0.231 0.000 0.989 165 G CA -0.031 44.992 45.100 -0.128 0.000 0.682 165 G HN 0.177 nan 8.290 nan 0.000 0.522 166 K N 0.444 120.669 120.400 -0.292 0.000 2.245 166 K HA 0.570 4.890 4.320 0.001 0.000 0.234 166 K C 0.690 177.191 176.600 -0.165 0.000 1.021 166 K CA -0.520 55.535 56.287 -0.386 0.000 0.898 166 K CB 0.896 32.903 32.500 -0.821 0.000 1.163 166 K HN 0.547 nan 8.250 nan 0.000 0.459 167 E N -0.057 120.085 120.200 -0.096 0.000 2.390 167 E HA -0.023 4.327 4.350 0.001 0.000 0.261 167 E C 0.703 177.325 176.600 0.036 0.000 1.076 167 E CA 0.094 56.486 56.400 -0.013 0.000 0.905 167 E CB 0.390 30.095 29.700 0.010 0.000 0.984 167 E HN 0.584 nan 8.360 nan 0.000 0.427 168 E N 2.121 122.349 120.200 0.047 0.000 2.265 168 E HA -0.252 4.098 4.350 0.001 0.000 0.196 168 E C 0.403 177.072 176.600 0.116 0.000 0.996 168 E CA 1.396 57.845 56.400 0.082 0.000 0.832 168 E CB -0.367 29.370 29.700 0.062 0.000 0.756 168 E HN 0.637 nan 8.360 nan 0.000 0.491 169 N N -0.318 118.441 118.700 0.098 0.000 2.314 169 N HA 0.079 4.820 4.740 0.001 0.000 0.200 169 N C 0.571 176.142 175.510 0.102 0.000 1.135 169 N CA -0.208 52.901 53.050 0.099 0.000 0.835 169 N CB -0.067 38.452 38.487 0.053 0.000 0.989 169 N HN 0.130 nan 8.380 nan 0.000 0.478 170 F N 0.490 120.397 119.950 -0.071 0.000 2.120 170 F HA -0.218 4.309 4.527 0.000 0.000 0.300 170 F C 1.035 176.760 175.800 -0.125 0.000 1.095 170 F CA 1.722 59.606 58.000 -0.193 0.000 1.249 170 F CB 0.033 38.783 39.000 -0.417 0.000 0.995 170 F HN 0.007 nan 8.300 nan 0.000 0.480 171 F N -0.443 119.654 119.950 0.245 0.000 2.383 171 F HA 0.268 4.795 4.527 0.001 0.000 0.287 171 F C 2.449 178.342 175.800 0.154 0.000 1.069 171 F CA 0.704 58.809 58.000 0.176 0.000 1.402 171 F CB -1.478 37.628 39.000 0.177 0.000 1.116 171 F HN -0.046 nan 8.300 nan 0.000 0.549 172 A N 1.290 124.299 122.820 0.315 0.000 2.024 172 A HA -0.205 4.115 4.320 0.001 0.000 0.220 172 A C 2.261 179.962 177.584 0.194 0.000 1.164 172 A CA 1.681 53.872 52.037 0.257 0.000 0.643 172 A CB -0.912 18.210 19.000 0.203 0.000 0.806 172 A HN 0.483 nan 8.150 nan 0.000 0.451 173 R N -1.381 119.155 120.500 0.060 0.000 2.237 173 R HA -0.099 4.241 4.340 0.001 0.000 0.219 173 R C 0.898 177.101 176.300 -0.162 0.000 1.080 173 R CA 1.564 57.612 56.100 -0.086 0.000 0.995 173 R CB -0.578 29.591 30.300 -0.217 0.000 0.875 173 R HN 0.638 nan 8.270 nan 0.000 0.462 174 H N -0.803 118.343 119.070 0.126 0.000 2.586 174 H HA 0.107 4.663 4.556 0.000 0.000 0.273 174 H C -0.663 174.800 175.328 0.225 0.000 0.997 174 H CA -0.128 56.000 56.048 0.134 0.000 1.177 174 H CB 0.348 30.163 29.762 0.088 0.000 1.471 174 H HN 0.091 nan 8.280 nan 0.000 0.538 175 F N 2.645 122.687 119.950 0.154 0.000 2.359 175 F HA 0.349 4.876 4.527 0.000 0.000 0.370 175 F C -0.557 175.437 175.800 0.323 0.000 1.077 175 F CA -0.913 57.174 58.000 0.146 0.000 1.136 175 F CB 0.232 39.228 39.000 -0.006 0.000 1.387 175 F HN -0.280 nan 8.300 nan 0.000 0.468 176 K N 6.346 126.860 120.400 0.190 0.000 2.375 176 K HA 0.411 4.732 4.320 0.001 0.000 0.249 176 K C -2.172 174.497 176.600 0.115 0.000 0.942 176 K CA -1.885 54.521 56.287 0.198 0.000 0.806 176 K CB 2.118 34.708 32.500 0.151 0.000 1.227 176 K HN 0.112 nan 8.250 nan 0.000 0.430 177 P HA -0.163 nan 4.420 nan 0.000 0.218 177 P C 0.109 177.427 177.300 0.031 0.000 1.148 177 P CA 1.233 64.203 63.100 -0.218 0.000 0.822 177 P CB 0.284 31.641 31.700 -0.571 0.000 0.784 178 D N -0.985 119.456 120.400 0.069 0.000 2.269 178 D HA -0.097 4.544 4.640 0.001 0.000 0.208 178 D C 0.763 177.297 176.300 0.391 0.000 0.963 178 D CA 1.271 55.386 54.000 0.192 0.000 0.864 178 D CB -0.231 40.648 40.800 0.132 0.000 0.936 178 D HN 0.381 nan 8.370 nan 0.000 0.505 179 D N -2.258 118.347 120.400 0.342 0.000 2.530 179 D HA -0.023 4.617 4.640 0.001 0.000 0.253 179 D C 0.286 176.847 176.300 0.434 0.000 1.338 179 D CA -0.264 54.040 54.000 0.507 0.000 0.806 179 D CB -0.665 40.404 40.800 0.449 0.000 1.160 179 D HN -0.203 nan 8.370 nan 0.000 0.514 180 T N 0.699 115.417 114.554 0.274 0.000 2.934 180 T HA 0.110 4.460 4.350 0.001 0.000 0.306 180 T C 1.008 175.851 174.700 0.237 0.000 1.042 180 T CA -0.027 62.226 62.100 0.255 0.000 1.145 180 T CB 0.355 69.374 68.868 0.251 0.000 0.982 180 T HN 0.195 nan 8.240 nan 0.000 0.544 181 L N 3.836 125.193 121.223 0.223 0.000 2.611 181 L HA 0.328 4.668 4.340 0.001 0.000 0.229 181 L C 1.597 178.539 176.870 0.120 0.000 1.137 181 L CA -0.471 54.487 54.840 0.197 0.000 0.901 181 L CB -0.642 41.515 42.059 0.162 0.000 1.098 181 L HN 0.731 nan 8.230 nan 0.000 0.456 182 A N 0.429 123.309 122.820 0.100 0.000 2.520 182 A HA 0.345 4.666 4.320 0.001 0.000 0.235 182 A C 0.529 178.114 177.584 0.001 0.000 1.065 182 A CA 0.242 52.226 52.037 -0.089 0.000 0.764 182 A CB 0.145 18.976 19.000 -0.283 0.000 1.002 182 A HN 0.348 nan 8.150 nan 0.000 0.502 183 S N 0.509 116.137 115.700 -0.120 0.000 2.548 183 S HA 0.692 5.162 4.470 0.001 0.000 0.286 183 S C -0.782 173.808 174.600 -0.016 0.000 1.098 183 S CA -0.742 57.468 58.200 0.017 0.000 0.930 183 S CB 1.532 64.769 63.200 0.060 0.000 1.070 183 S HN 0.807 nan 8.310 nan 0.000 0.480 184 V N 2.049 121.889 119.914 -0.123 0.000 2.483 184 V HA 0.606 4.726 4.120 0.001 0.000 0.295 184 V C -0.627 175.360 176.094 -0.177 0.000 1.035 184 V CA -0.605 61.596 62.300 -0.165 0.000 0.896 184 V CB 1.593 33.122 31.823 -0.490 0.000 0.986 184 V HN 0.845 nan 8.190 nan 0.000 0.447 185 V N 6.019 125.920 119.914 -0.022 0.000 2.444 185 V HA 0.443 4.563 4.120 0.001 0.000 0.294 185 V C -0.298 175.865 176.094 0.115 0.000 1.022 185 V CA -0.524 61.778 62.300 0.003 0.000 0.850 185 V CB 1.727 33.544 31.823 -0.011 0.000 0.992 185 V HN 0.647 nan 8.190 nan 0.000 0.426 186 L N 6.311 127.669 121.223 0.226 0.000 2.315 186 L HA 0.533 4.873 4.340 0.001 0.000 0.278 186 L C -0.430 176.678 176.870 0.397 0.000 1.088 186 L CA -0.032 55.019 54.840 0.350 0.000 0.899 186 L CB 0.329 42.642 42.059 0.423 0.000 1.277 186 L HN 0.499 nan 8.230 nan 0.000 0.431 187 I N 3.105 123.821 120.570 0.243 0.000 2.353 187 I HA 0.359 4.530 4.170 0.001 0.000 0.293 187 I C 0.366 176.468 176.117 -0.025 0.000 0.992 187 I CA -0.347 60.974 61.300 0.036 0.000 1.268 187 I CB 1.419 39.389 38.000 -0.049 0.000 1.387 187 I HN 0.546 nan 8.210 nan 0.000 0.478 188 R N 6.046 126.332 120.500 -0.357 0.000 2.343 188 R HA 0.382 4.723 4.340 0.001 0.000 0.320 188 R C -1.804 174.298 176.300 -0.329 0.000 0.956 188 R CA -0.558 55.287 56.100 -0.426 0.000 0.836 188 R CB 0.861 30.686 30.300 -0.792 0.000 1.151 188 R HN 0.468 nan 8.270 nan 0.000 0.450 189 Y N 6.116 126.393 120.300 -0.039 0.000 2.353 189 Y HA 0.349 4.899 4.550 -0.000 0.000 0.340 189 Y C -1.815 174.116 175.900 0.051 0.000 0.972 189 Y CA -2.066 56.052 58.100 0.031 0.000 1.157 189 Y CB 1.595 40.088 38.460 0.056 0.000 1.157 189 Y HN 0.503 nan 8.280 nan 0.000 0.495 190 P HA 0.084 nan 4.420 nan 0.000 0.282 190 P C -1.397 176.053 177.300 0.249 0.000 1.259 190 P CA -0.511 62.678 63.100 0.148 0.000 0.826 190 P CB 1.440 33.159 31.700 0.032 0.000 1.064 191 Y N 2.196 122.564 120.300 0.113 0.000 2.327 191 Y HA 0.504 5.054 4.550 0.001 0.000 0.336 191 Y C -1.036 174.930 175.900 0.111 0.000 1.035 191 Y CA -0.147 58.035 58.100 0.136 0.000 1.165 191 Y CB 0.362 38.868 38.460 0.076 0.000 1.181 191 Y HN 0.158 nan 8.280 nan 0.000 0.494 192 L N 6.121 127.026 121.223 -0.531 0.000 2.410 192 L HA 0.345 4.685 4.340 0.001 0.000 0.270 192 L C -1.293 175.271 176.870 -0.511 0.000 0.983 192 L CA -0.835 53.732 54.840 -0.456 0.000 0.822 192 L CB 2.069 43.862 42.059 -0.444 0.000 1.285 192 L HN 0.573 nan 8.230 nan 0.000 0.409 193 D N 3.691 123.890 120.400 -0.334 0.000 2.513 193 D HA 0.382 5.023 4.640 0.001 0.000 0.295 193 D C -2.347 173.931 176.300 -0.037 0.000 1.202 193 D CA -0.840 53.072 54.000 -0.147 0.000 0.849 193 D CB 0.861 41.640 40.800 -0.035 0.000 1.116 193 D HN 0.256 nan 8.370 nan 0.000 0.502 194 P HA 0.338 nan 4.420 nan 0.000 0.298 194 P C -1.367 175.946 177.300 0.021 0.000 1.334 194 P CA -0.702 62.407 63.100 0.016 0.000 0.942 194 P CB 1.202 32.914 31.700 0.021 0.000 1.162 195 Y N 3.970 124.263 120.300 -0.012 0.000 2.365 195 Y HA 0.233 4.783 4.550 0.000 0.000 0.340 195 Y C -1.709 174.171 175.900 -0.033 0.000 1.016 195 Y CA -2.038 56.075 58.100 0.022 0.000 1.196 195 Y CB 0.617 39.192 38.460 0.192 0.000 1.167 195 Y HN 0.254 nan 8.280 nan 0.000 0.509 196 P HA -0.052 nan 4.420 nan 0.000 0.262 196 P C 0.103 177.440 177.300 0.061 0.000 1.199 196 P CA 0.274 63.380 63.100 0.010 0.000 0.763 196 P CB 1.057 32.719 31.700 -0.063 0.000 0.790 197 E N 3.084 123.277 120.200 -0.012 0.000 2.153 197 E HA -0.151 4.200 4.350 0.001 0.000 0.194 197 E C 1.957 178.525 176.600 -0.054 0.000 0.988 197 E CA 1.466 57.820 56.400 -0.077 0.000 0.811 197 E CB -0.503 29.147 29.700 -0.084 0.000 0.746 197 E HN 0.597 nan 8.360 nan 0.000 0.466 198 A N 0.992 123.800 122.820 -0.020 0.000 2.070 198 A HA -0.040 4.280 4.320 0.001 0.000 0.220 198 A C 2.181 179.776 177.584 0.018 0.000 1.159 198 A CA 1.577 53.610 52.037 -0.006 0.000 0.656 198 A CB -0.223 18.777 19.000 -0.001 0.000 0.800 198 A HN 0.209 nan 8.150 nan 0.000 0.453 199 A N -0.970 121.880 122.820 0.050 0.000 2.275 199 A HA 0.477 4.798 4.320 0.001 0.000 0.212 199 A C 0.574 178.245 177.584 0.144 0.000 1.201 199 A CA -0.059 52.052 52.037 0.123 0.000 0.843 199 A CB -0.216 18.879 19.000 0.159 0.000 0.873 199 A HN 0.405 nan 8.150 nan 0.000 0.492 200 I N 0.656 121.222 120.570 -0.007 0.000 2.378 200 I HA 0.266 4.436 4.170 0.001 0.000 0.291 200 I C -0.346 175.719 176.117 -0.086 0.000 0.992 200 I CA -0.548 60.661 61.300 -0.150 0.000 1.154 200 I CB 1.836 39.520 38.000 -0.526 0.000 1.315 200 I HN 0.051 nan 8.210 nan 0.000 0.448 201 K N 3.692 124.075 120.400 -0.029 0.000 2.106 201 K HA 0.659 4.979 4.320 0.001 0.000 0.246 201 K C -0.632 175.948 176.600 -0.034 0.000 0.987 201 K CA -0.682 55.593 56.287 -0.020 0.000 0.904 201 K CB 1.524 34.027 32.500 0.006 0.000 1.071 201 K HN 0.436 nan 8.250 nan 0.000 0.453 202 T N 1.020 115.557 114.554 -0.030 0.000 2.840 202 T HA 0.448 4.798 4.350 0.001 0.000 0.287 202 T C -0.497 174.195 174.700 -0.012 0.000 0.991 202 T CA -0.762 61.321 62.100 -0.028 0.000 0.964 202 T CB 1.553 70.399 68.868 -0.037 0.000 0.954 202 T HN 0.678 nan 8.240 nan 0.000 0.438 203 A N 2.150 124.960 122.820 -0.017 0.000 2.327 203 A HA 0.732 5.052 4.320 0.001 0.000 0.255 203 A C 1.784 179.365 177.584 -0.005 0.000 1.099 203 A CA 0.065 52.095 52.037 -0.013 0.000 0.801 203 A CB -0.253 18.704 19.000 -0.072 0.000 1.062 203 A HN 1.028 nan 8.150 nan 0.000 0.496 204 A N 0.146 122.972 122.820 0.011 0.000 1.978 204 A HA -0.146 4.174 4.320 0.001 0.000 0.220 204 A C 1.395 178.980 177.584 0.003 0.000 1.170 204 A CA 2.126 54.170 52.037 0.012 0.000 0.636 204 A CB -0.698 18.314 19.000 0.021 0.000 0.810 204 A HN 0.912 nan 8.150 nan 0.000 0.448 205 D N -2.247 118.149 120.400 -0.006 0.000 2.336 205 D HA 0.277 4.917 4.640 0.001 0.000 0.229 205 D C 1.147 177.443 176.300 -0.007 0.000 1.061 205 D CA 0.984 54.983 54.000 -0.001 0.000 0.875 205 D CB -0.532 40.273 40.800 0.008 0.000 0.904 205 D HN 0.781 nan 8.370 nan 0.000 0.525 206 G N -0.664 108.129 108.800 -0.012 0.000 2.195 206 G HA2 -0.264 3.697 3.960 0.001 0.000 0.246 206 G HA3 -0.264 3.697 3.960 0.001 0.000 0.246 206 G C 0.431 175.325 174.900 -0.010 0.000 0.984 206 G CA 0.241 45.335 45.100 -0.010 0.000 0.633 206 G HN 0.460 nan 8.290 nan 0.000 0.525 207 T N 2.214 116.756 114.554 -0.020 0.000 2.888 207 T HA 0.399 4.750 4.350 0.001 0.000 0.301 207 T C 0.600 175.303 174.700 0.005 0.000 1.001 207 T CA 0.296 62.390 62.100 -0.011 0.000 1.147 207 T CB 1.002 69.841 68.868 -0.049 0.000 0.931 207 T HN 0.368 nan 8.240 nan 0.000 0.541 208 K N 3.212 123.643 120.400 0.051 0.000 2.322 208 K HA 0.435 4.756 4.320 0.001 0.000 0.283 208 K C -0.354 176.327 176.600 0.135 0.000 1.042 208 K CA -0.185 56.143 56.287 0.069 0.000 0.958 208 K CB 0.505 33.068 32.500 0.104 0.000 0.984 208 K HN 0.444 nan 8.250 nan 0.000 0.473 209 L N 1.023 122.308 121.223 0.104 0.000 2.333 209 L HA 0.292 4.633 4.340 0.001 0.000 0.263 209 L C 0.685 177.675 176.870 0.201 0.000 1.014 209 L CA -0.602 54.322 54.840 0.139 0.000 0.820 209 L CB 2.177 44.282 42.059 0.077 0.000 1.352 209 L HN 0.601 nan 8.230 nan 0.000 0.421 210 S N 0.497 116.347 115.700 0.249 0.000 2.497 210 S HA 0.254 4.724 4.470 0.001 0.000 0.221 210 S C -0.443 174.394 174.600 0.396 0.000 1.037 210 S CA 0.288 58.691 58.200 0.338 0.000 0.920 210 S CB 0.313 63.735 63.200 0.370 0.000 0.800 210 S HN 0.413 nan 8.310 nan 0.000 0.505 211 F N 1.789 121.820 119.950 0.135 0.000 2.604 211 F HA 0.402 4.929 4.527 0.001 0.000 0.316 211 F C -0.486 175.368 175.800 0.090 0.000 1.136 211 F CA -0.931 57.128 58.000 0.098 0.000 0.989 211 F CB 1.135 40.202 39.000 0.111 0.000 1.258 211 F HN -0.214 nan 8.300 nan 0.000 0.451 212 E N 3.911 123.878 120.200 -0.388 0.000 2.397 212 E HA 0.015 4.366 4.350 0.001 0.000 0.254 212 E C -0.412 176.111 176.600 -0.127 0.000 1.231 212 E CA -0.232 56.019 56.400 -0.248 0.000 0.954 212 E CB 0.491 29.985 29.700 -0.343 0.000 1.024 212 E HN 0.671 nan 8.360 nan 0.000 0.481 213 W N 2.918 124.196 121.300 -0.036 0.000 2.231 213 W HA 0.081 4.742 4.660 0.000 0.000 0.341 213 W C -0.090 176.465 176.519 0.060 0.000 1.298 213 W CA 0.071 57.439 57.345 0.039 0.000 1.266 213 W CB -0.313 29.208 29.460 0.101 0.000 1.172 213 W HN 0.500 nan 8.180 nan 0.000 0.568 214 H N -0.526 118.589 119.070 0.075 0.000 2.950 214 H HA 0.403 4.959 4.556 0.000 0.000 0.307 214 H C -1.727 173.634 175.328 0.054 0.000 1.403 214 H CA -0.930 55.072 56.048 -0.077 0.000 1.145 214 H CB 0.792 30.452 29.762 -0.170 0.000 1.844 214 H HN 0.562 nan 8.280 nan 0.000 0.515 215 E N 0.750 121.029 120.200 0.131 0.000 2.202 215 E HA 0.221 4.571 4.350 0.001 0.000 0.272 215 E C -0.899 175.887 176.600 0.309 0.000 0.951 215 E CA -0.958 55.545 56.400 0.172 0.000 0.813 215 E CB 1.598 31.413 29.700 0.192 0.000 1.151 215 E HN 0.361 nan 8.360 nan 0.000 0.398 216 D N 0.979 121.603 120.400 0.373 0.000 2.372 216 D HA 0.089 4.730 4.640 0.001 0.000 0.243 216 D C -0.557 175.875 176.300 0.219 0.000 1.121 216 D CA -0.150 54.068 54.000 0.363 0.000 0.898 216 D CB 1.251 42.289 40.800 0.396 0.000 1.202 216 D HN 0.006 nan 8.370 nan 0.000 0.428 217 V N 2.363 122.326 119.914 0.081 0.000 2.284 217 V HA 0.402 4.522 4.120 0.001 0.000 0.260 217 V C 0.154 176.317 176.094 0.115 0.000 1.084 217 V CA -0.022 62.291 62.300 0.022 0.000 0.894 217 V CB -0.531 31.157 31.823 -0.225 0.000 1.119 217 V HN 0.704 nan 8.190 nan 0.000 0.484 218 S N 3.388 119.290 115.700 0.338 0.000 2.643 218 S HA 0.446 4.916 4.470 0.001 0.000 0.266 218 S C -0.248 174.505 174.600 0.256 0.000 1.130 218 S CA -0.577 57.812 58.200 0.316 0.000 0.817 218 S CB 1.689 65.039 63.200 0.251 0.000 1.107 218 S HN 0.281 nan 8.310 nan 0.000 0.471 219 L N 1.115 122.413 121.223 0.125 0.000 2.071 219 L HA 0.557 4.897 4.340 0.001 0.000 0.201 219 L C 0.549 177.296 176.870 -0.205 0.000 1.076 219 L CA 1.707 56.525 54.840 -0.036 0.000 0.755 219 L CB -0.511 41.438 42.059 -0.184 0.000 0.915 219 L HN 0.851 nan 8.230 nan 0.000 0.445 220 I N -4.445 115.968 120.570 -0.262 0.000 3.074 220 I HA 0.515 4.685 4.170 0.001 0.000 0.310 220 I C -0.982 175.041 176.117 -0.156 0.000 1.153 220 I CA -0.610 60.523 61.300 -0.279 0.000 0.993 220 I CB 2.087 39.834 38.000 -0.421 0.000 1.237 220 I HN -0.221 nan 8.210 nan 0.000 0.443 221 T N 3.030 117.507 114.554 -0.128 0.000 2.824 221 T HA 0.564 4.915 4.350 0.001 0.000 0.282 221 T C -0.659 173.959 174.700 -0.136 0.000 0.993 221 T CA -0.458 61.578 62.100 -0.108 0.000 0.967 221 T CB 1.850 70.718 68.868 -0.000 0.000 0.960 221 T HN 0.427 nan 8.240 nan 0.000 0.441 222 V N 4.777 124.629 119.914 -0.104 0.000 2.325 222 V HA 0.479 4.600 4.120 0.001 0.000 0.280 222 V C -0.734 175.447 176.094 0.145 0.000 1.016 222 V CA -0.735 61.563 62.300 -0.002 0.000 0.818 222 V CB 1.051 32.866 31.823 -0.012 0.000 1.019 222 V HN 0.667 nan 8.190 nan 0.000 0.434 223 L N 5.667 127.006 121.223 0.194 0.000 2.333 223 L HA 0.636 4.977 4.340 0.001 0.000 0.280 223 L C -1.106 175.868 176.870 0.173 0.000 1.004 223 L CA -0.446 54.498 54.840 0.173 0.000 0.820 223 L CB 1.603 43.681 42.059 0.032 0.000 1.247 223 L HN 0.593 nan 8.230 nan 0.000 0.416 224 Y N 4.316 124.616 120.300 -0.000 0.000 2.330 224 Y HA 0.652 5.203 4.550 0.002 0.000 0.336 224 Y C -0.718 175.150 175.900 -0.054 0.000 1.036 224 Y CA -0.155 57.813 58.100 -0.221 0.000 1.125 224 Y CB 1.123 39.373 38.460 -0.350 0.000 1.194 224 Y HN 0.699 nan 8.280 nan 0.000 0.469 225 Q N 2.975 122.228 119.800 -0.912 0.000 2.456 225 Q HA 0.434 4.774 4.340 0.001 0.000 0.283 225 Q C -0.728 174.836 176.000 -0.727 0.000 1.084 225 Q CA -1.233 54.234 55.803 -0.560 0.000 0.801 225 Q CB 2.376 30.976 28.738 -0.231 0.000 1.434 225 Q HN 0.715 nan 8.270 nan 0.000 0.419 226 S N 0.984 116.499 115.700 -0.310 0.000 2.587 226 S HA -0.034 4.436 4.470 0.001 0.000 0.260 226 S C 0.382 174.882 174.600 -0.166 0.000 1.353 226 S CA -0.294 57.807 58.200 -0.165 0.000 0.995 226 S CB 0.121 63.299 63.200 -0.036 0.000 0.912 226 S HN 0.632 nan 8.310 nan 0.000 0.568 227 N N 1.023 119.662 118.700 -0.102 0.000 3.254 227 N HA 0.189 4.929 4.740 0.001 0.000 0.308 227 N C -1.381 174.083 175.510 -0.077 0.000 1.281 227 N CA -0.186 52.809 53.050 -0.092 0.000 1.212 227 N CB -0.100 38.349 38.487 -0.064 0.000 1.478 227 N HN 0.163 nan 8.380 nan 0.000 0.548 228 V N 1.991 121.853 119.914 -0.086 0.000 2.482 228 V HA 0.147 4.268 4.120 0.001 0.000 0.295 228 V C 0.083 176.119 176.094 -0.097 0.000 1.026 228 V CA -0.917 61.330 62.300 -0.088 0.000 0.856 228 V CB 1.485 33.254 31.823 -0.089 0.000 1.001 228 V HN 0.408 nan 8.190 nan 0.000 0.424 229 Q N 3.796 123.544 119.800 -0.088 0.000 2.330 229 Q HA 0.088 4.428 4.340 0.001 0.000 0.279 229 Q C 0.479 176.417 176.000 -0.102 0.000 1.024 229 Q CA 1.157 56.912 55.803 -0.080 0.000 0.900 229 Q CB 0.881 29.581 28.738 -0.064 0.000 1.221 229 Q HN 1.085 nan 8.270 nan 0.000 0.396 230 N N 2.211 120.854 118.700 -0.095 0.000 1.944 230 N HA 0.086 4.826 4.740 0.001 0.000 0.255 230 N C -0.466 175.006 175.510 -0.064 0.000 1.272 230 N CA -0.247 52.739 53.050 -0.106 0.000 0.783 230 N CB -0.095 38.292 38.487 -0.166 0.000 1.379 230 N HN 0.312 nan 8.380 nan 0.000 0.517 231 L N 1.464 122.652 121.223 -0.059 0.000 2.395 231 L HA 0.402 4.742 4.340 0.001 0.000 0.269 231 L C -0.255 176.589 176.870 -0.044 0.000 1.133 231 L CA -0.220 54.599 54.840 -0.035 0.000 0.812 231 L CB 1.243 43.240 42.059 -0.102 0.000 1.125 231 L HN 0.288 nan 8.230 nan 0.000 0.452 232 Q N 1.655 121.475 119.800 0.034 0.000 2.397 232 Q HA 0.578 4.919 4.340 0.001 0.000 0.275 232 Q C -1.390 174.721 176.000 0.185 0.000 1.090 232 Q CA -0.655 55.203 55.803 0.091 0.000 0.809 232 Q CB 3.473 32.305 28.738 0.158 0.000 1.362 232 Q HN 0.403 nan 8.270 nan 0.000 0.431 233 V N 1.323 121.312 119.914 0.124 0.000 2.555 233 V HA 0.321 4.441 4.120 0.001 0.000 0.302 233 V C -0.916 175.175 176.094 -0.006 0.000 1.038 233 V CA -0.492 61.887 62.300 0.131 0.000 0.887 233 V CB 1.862 33.713 31.823 0.046 0.000 0.991 233 V HN 0.833 nan 8.190 nan 0.000 0.434 234 E N 4.029 124.094 120.200 -0.224 0.000 2.259 234 E HA 0.469 4.819 4.350 0.001 0.000 0.281 234 E C -0.120 176.323 176.600 -0.261 0.000 1.037 234 E CA -0.120 55.896 56.400 -0.639 0.000 0.854 234 E CB 0.948 30.113 29.700 -0.892 0.000 1.051 234 E HN 0.960 nan 8.360 nan 0.000 0.409 235 T N 0.386 114.808 114.554 -0.221 0.000 2.807 235 T HA 0.562 4.912 4.350 0.001 0.000 0.277 235 T C 1.009 175.639 174.700 -0.117 0.000 1.006 235 T CA -0.181 61.851 62.100 -0.112 0.000 1.006 235 T CB 1.285 70.119 68.868 -0.056 0.000 1.274 235 T HN 0.330 nan 8.240 nan 0.000 0.569 236 A N 0.040 122.816 122.820 -0.073 0.000 2.015 236 A HA 0.376 4.697 4.320 0.001 0.000 0.219 236 A C 2.193 179.743 177.584 -0.057 0.000 1.163 236 A CA 1.371 53.370 52.037 -0.063 0.000 0.646 236 A CB -1.284 17.692 19.000 -0.041 0.000 0.806 236 A HN 1.285 nan 8.150 nan 0.000 0.448 237 A N -1.127 121.665 122.820 -0.048 0.000 2.370 237 A HA 0.508 4.828 4.320 0.001 0.000 0.238 237 A C 1.192 178.756 177.584 -0.035 0.000 1.289 237 A CA 0.959 52.976 52.037 -0.033 0.000 0.885 237 A CB -1.201 17.787 19.000 -0.019 0.000 0.961 237 A HN 2.025 nan 8.150 nan 0.000 0.499 238 G N -1.491 107.267 108.800 -0.070 0.000 2.549 238 G HA2 -0.110 3.850 3.960 0.001 0.000 0.404 238 G HA3 -0.110 3.850 3.960 0.001 0.000 0.404 238 G C -0.579 174.260 174.900 -0.102 0.000 1.292 238 G CA -0.735 44.326 45.100 -0.066 0.000 0.935 238 G HN 0.310 nan 8.290 nan 0.000 0.512 239 Y N 1.645 121.940 120.300 -0.008 0.000 2.442 239 Y HA 0.460 5.010 4.550 0.000 0.000 0.330 239 Y C 1.389 177.287 175.900 -0.003 0.000 1.129 239 Y CA 0.706 58.806 58.100 0.001 0.000 1.365 239 Y CB 0.846 39.310 38.460 0.008 0.000 1.233 239 Y HN 0.526 nan 8.280 nan 0.000 0.529 240 Q N 2.170 122.041 119.800 0.118 0.000 2.377 240 Q HA 0.269 4.609 4.340 0.001 0.000 0.271 240 Q C -1.383 174.641 176.000 0.041 0.000 1.077 240 Q CA -1.267 54.571 55.803 0.059 0.000 0.820 240 Q CB 1.918 30.666 28.738 0.018 0.000 1.347 240 Q HN 0.540 nan 8.270 nan 0.000 0.444 241 D N 1.830 122.241 120.400 0.017 0.000 2.351 241 D HA 0.216 4.856 4.640 0.001 0.000 0.251 241 D C -0.441 175.833 176.300 -0.043 0.000 1.137 241 D CA 0.163 54.157 54.000 -0.010 0.000 0.879 241 D CB 0.811 41.606 40.800 -0.008 0.000 1.181 241 D HN 0.343 nan 8.370 nan 0.000 0.448 242 I N 3.329 123.844 120.570 -0.092 0.000 2.337 242 I HA 0.002 4.172 4.170 0.001 0.000 0.291 242 I C 0.890 176.988 176.117 -0.032 0.000 1.046 242 I CA -0.631 60.597 61.300 -0.121 0.000 1.324 242 I CB 0.679 38.493 38.000 -0.309 0.000 1.409 242 I HN 0.026 nan 8.210 nan 0.000 0.494 243 E N 4.779 124.999 120.200 0.034 0.000 2.398 243 E HA 0.261 4.612 4.350 0.001 0.000 0.263 243 E C 0.026 176.682 176.600 0.093 0.000 1.046 243 E CA -0.172 56.254 56.400 0.043 0.000 0.908 243 E CB 0.930 30.650 29.700 0.033 0.000 0.963 243 E HN 0.633 nan 8.360 nan 0.000 0.431 244 A N 2.084 124.909 122.820 0.009 0.000 2.322 244 A HA 0.326 4.646 4.320 0.001 0.000 0.269 244 A C -0.153 177.345 177.584 -0.142 0.000 1.094 244 A CA -0.195 51.833 52.037 -0.015 0.000 0.807 244 A CB 0.472 19.433 19.000 -0.065 0.000 1.047 244 A HN 0.487 nan 8.150 nan 0.000 0.487 245 D N 0.681 120.932 120.400 -0.247 0.000 2.318 245 D HA 0.107 4.747 4.640 0.001 0.000 0.233 245 D C -0.786 175.350 176.300 -0.274 0.000 1.348 245 D CA -0.319 53.421 54.000 -0.433 0.000 0.983 245 D CB 0.755 40.938 40.800 -1.029 0.000 1.416 245 D HN 0.511 nan 8.370 nan 0.000 0.558 246 D N 1.434 121.733 120.400 -0.167 0.000 2.323 246 D HA -0.060 4.580 4.640 0.001 0.000 0.239 246 D C 1.206 177.593 176.300 0.144 0.000 1.129 246 D CA 0.277 54.212 54.000 -0.107 0.000 0.865 246 D CB -0.034 40.724 40.800 -0.071 0.000 0.913 246 D HN 0.310 nan 8.370 nan 0.000 0.517 247 T N -4.537 110.060 114.554 0.071 0.000 2.990 247 T HA 0.337 4.688 4.350 0.001 0.000 0.249 247 T C 1.071 175.942 174.700 0.285 0.000 1.039 247 T CA 0.148 62.341 62.100 0.156 0.000 1.036 247 T CB 0.405 69.314 68.868 0.067 0.000 0.994 247 T HN 0.120 nan 8.240 nan 0.000 0.489 248 G N -0.473 108.437 108.800 0.185 0.000 2.597 248 G HA2 0.602 4.562 3.960 0.001 0.000 0.317 248 G HA3 0.602 4.562 3.960 0.001 0.000 0.317 248 G C -1.774 173.278 174.900 0.253 0.000 1.230 248 G CA -1.045 44.267 45.100 0.352 0.000 0.996 248 G HN 0.282 nan 8.290 nan 0.000 0.490 249 Y N -0.579 119.905 120.300 0.306 0.000 2.331 249 Y HA 0.413 4.962 4.550 -0.000 0.000 0.338 249 Y C 0.182 176.132 175.900 0.083 0.000 0.992 249 Y CA -0.518 57.676 58.100 0.158 0.000 1.121 249 Y CB 2.034 40.486 38.460 -0.013 0.000 1.184 249 Y HN 0.369 nan 8.280 nan 0.000 0.469 250 L N 5.770 127.016 121.223 0.038 0.000 2.313 250 L HA 0.405 4.745 4.340 0.001 0.000 0.282 250 L C -1.081 175.639 176.870 -0.251 0.000 1.092 250 L CA -0.056 54.564 54.840 -0.367 0.000 0.831 250 L CB -0.123 41.701 42.059 -0.391 0.000 1.159 250 L HN 0.368 nan 8.230 nan 0.000 0.442 251 I N 5.743 126.019 120.570 -0.491 0.000 2.441 251 I HA 0.506 4.677 4.170 0.001 0.000 0.295 251 I C -0.387 175.406 176.117 -0.539 0.000 0.994 251 I CA -0.514 60.452 61.300 -0.557 0.000 1.144 251 I CB 1.473 38.858 38.000 -1.026 0.000 1.314 251 I HN 0.791 nan 8.210 nan 0.000 0.445 252 N N 3.893 122.329 118.700 -0.440 0.000 2.708 252 N HA 0.346 5.087 4.740 0.001 0.000 0.257 252 N C -1.401 173.909 175.510 -0.334 0.000 1.373 252 N CA -0.422 52.279 53.050 -0.581 0.000 0.843 252 N CB 1.740 39.495 38.487 -1.221 0.000 1.503 252 N HN 0.425 nan 8.380 nan 0.000 0.504 253 C N 0.162 119.291 119.300 -0.284 0.000 2.539 253 C HA 0.754 5.214 4.460 0.001 0.000 0.392 253 C C 1.438 176.367 174.990 -0.103 0.000 1.269 253 C CA 0.024 58.919 59.018 -0.205 0.000 2.250 253 C CB 0.370 28.028 27.740 -0.137 0.000 2.584 253 C HN 0.766 nan 8.230 nan 0.000 0.589 254 G N 0.642 109.423 108.800 -0.032 0.000 2.552 254 G HA2 0.438 4.398 3.960 0.001 0.000 0.318 254 G HA3 0.438 4.398 3.960 0.001 0.000 0.318 254 G C 0.831 175.797 174.900 0.111 0.000 1.240 254 G CA 0.268 45.426 45.100 0.098 0.000 1.002 254 G HN 0.867 nan 8.290 nan 0.000 0.493 255 S N -1.418 114.407 115.700 0.208 0.000 2.474 255 S HA -0.162 4.308 4.470 0.001 0.000 0.235 255 S C 1.825 176.471 174.600 0.077 0.000 0.997 255 S CA 0.988 59.302 58.200 0.189 0.000 0.949 255 S CB -0.420 62.936 63.200 0.260 0.000 0.766 255 S HN 0.572 nan 8.310 nan 0.000 0.517 256 Y N 1.495 121.644 120.300 -0.252 0.000 2.263 256 Y HA 0.076 4.626 4.550 0.001 0.000 0.292 256 Y C 2.367 178.170 175.900 -0.160 0.000 1.130 256 Y CA 1.492 59.273 58.100 -0.531 0.000 1.179 256 Y CB -0.344 37.630 38.460 -0.810 0.000 0.998 256 Y HN 0.339 nan 8.280 nan 0.000 0.532 257 M N 0.078 119.659 119.600 -0.032 0.000 2.175 257 M HA -0.055 4.425 4.480 0.001 0.000 0.264 257 M C 2.193 178.454 176.300 -0.064 0.000 1.063 257 M CA 1.951 57.210 55.300 -0.068 0.000 1.119 257 M CB -0.636 31.898 32.600 -0.111 0.000 1.377 257 M HN 0.223 nan 8.290 nan 0.000 0.415 258 A N -1.263 121.540 122.820 -0.028 0.000 1.902 258 A HA -0.228 4.092 4.320 0.001 0.000 0.217 258 A C 2.080 179.624 177.584 -0.067 0.000 1.181 258 A CA 2.177 54.205 52.037 -0.015 0.000 0.623 258 A CB -1.261 17.759 19.000 0.033 0.000 0.818 258 A HN 0.745 nan 8.150 nan 0.000 0.443 259 H N 0.032 118.984 119.070 -0.196 0.000 2.321 259 H HA -0.014 4.542 4.556 0.000 0.000 0.300 259 H C 1.712 176.860 175.328 -0.299 0.000 1.087 259 H CA 2.035 57.934 56.048 -0.249 0.000 1.319 259 H CB -0.306 29.250 29.762 -0.342 0.000 1.379 259 H HN 0.349 nan 8.280 nan 0.000 0.501 260 L N -0.207 120.752 121.223 -0.441 0.000 2.131 260 L HA -0.097 4.243 4.340 0.001 0.000 0.210 260 L C 2.037 178.544 176.870 -0.606 0.000 1.092 260 L CA 1.686 56.276 54.840 -0.416 0.000 0.759 260 L CB -0.439 41.556 42.059 -0.107 0.000 0.903 260 L HN 0.526 nan 8.230 nan 0.000 0.435 261 T N -4.797 109.446 114.554 -0.518 0.000 3.105 261 T HA 0.093 4.444 4.350 0.001 0.000 0.253 261 T C 0.830 175.291 174.700 -0.398 0.000 1.047 261 T CA -0.058 61.651 62.100 -0.652 0.000 0.944 261 T CB -0.223 68.416 68.868 -0.382 0.000 1.016 261 T HN 0.279 nan 8.240 nan 0.000 0.544 262 N N 2.217 120.719 118.700 -0.331 0.000 2.727 262 N HA -0.248 4.492 4.740 0.001 0.000 0.249 262 N C 0.143 175.598 175.510 -0.091 0.000 1.048 262 N CA 0.962 53.891 53.050 -0.201 0.000 0.714 262 N CB -2.027 36.345 38.487 -0.191 0.000 0.959 262 N HN 0.560 nan 8.380 nan 0.000 0.544 263 N N -2.568 116.096 118.700 -0.060 0.000 2.828 263 N HA -0.288 4.453 4.740 0.001 0.000 0.248 263 N C 0.524 176.072 175.510 0.063 0.000 1.044 263 N CA 1.228 54.282 53.050 0.007 0.000 0.851 263 N CB -1.629 36.864 38.487 0.011 0.000 1.136 263 N HN 0.637 nan 8.380 nan 0.000 0.572 264 Y N 0.227 120.472 120.300 -0.092 0.000 2.145 264 Y HA -0.034 4.517 4.550 0.001 0.000 0.286 264 Y C 0.133 176.121 175.900 0.145 0.000 1.145 264 Y CA 1.683 59.750 58.100 -0.054 0.000 1.148 264 Y CB 0.004 38.344 38.460 -0.199 0.000 0.981 264 Y HN 0.154 nan 8.280 nan 0.000 0.507 265 Y N 2.723 122.979 120.300 -0.073 0.000 2.593 265 Y HA 0.348 4.899 4.550 0.001 0.000 0.331 265 Y C 0.067 175.926 175.900 -0.068 0.000 0.986 265 Y CA -1.873 56.155 58.100 -0.120 0.000 1.262 265 Y CB 0.011 38.450 38.460 -0.035 0.000 1.098 265 Y HN -0.040 nan 8.280 nan 0.000 0.506 266 K N 1.582 122.028 120.400 0.077 0.000 2.258 266 K HA 0.540 4.861 4.320 0.001 0.000 0.264 266 K C 0.099 176.711 176.600 0.021 0.000 1.007 266 K CA -0.448 55.863 56.287 0.040 0.000 0.941 266 K CB 0.793 33.306 32.500 0.022 0.000 0.966 266 K HN 0.644 nan 8.250 nan 0.000 0.480 267 A N 4.323 127.165 122.820 0.037 0.000 2.343 267 A HA 0.250 4.571 4.320 0.001 0.000 0.305 267 A C -2.133 175.487 177.584 0.060 0.000 1.308 267 A CA -1.546 50.514 52.037 0.038 0.000 0.949 267 A CB -0.352 18.703 19.000 0.092 0.000 1.148 267 A HN 0.399 nan 8.150 nan 0.000 0.545 268 P HA 0.142 nan 4.420 nan 0.000 0.268 268 P C -0.395 177.071 177.300 0.278 0.000 1.205 268 P CA 0.242 63.405 63.100 0.104 0.000 0.771 268 P CB 0.632 32.363 31.700 0.052 0.000 0.858 269 I N 5.059 125.761 120.570 0.219 0.000 2.416 269 I HA 0.168 4.338 4.170 0.001 0.000 0.288 269 I C 1.186 177.503 176.117 0.333 0.000 1.051 269 I CA 0.062 61.502 61.300 0.233 0.000 1.375 269 I CB 0.112 38.203 38.000 0.152 0.000 1.407 269 I HN 0.527 nan 8.210 nan 0.000 0.516 270 H N 6.332 125.496 119.070 0.156 0.000 2.990 270 H HA 0.769 5.325 4.556 0.001 0.000 0.343 270 H C -1.325 174.130 175.328 0.212 0.000 1.270 270 H CA -1.305 54.876 56.048 0.222 0.000 1.118 270 H CB 1.618 31.527 29.762 0.244 0.000 1.861 270 H HN 0.653 nan 8.280 nan 0.000 0.544 271 R N 0.066 120.749 120.500 0.305 0.000 2.764 271 R HA 0.639 4.979 4.340 0.001 0.000 0.270 271 R C -1.897 174.561 176.300 0.264 0.000 1.014 271 R CA -1.089 55.178 56.100 0.277 0.000 0.904 271 R CB 1.707 32.098 30.300 0.151 0.000 1.236 271 R HN 0.256 nan 8.270 nan 0.000 0.466 272 V N 2.133 122.210 119.914 0.272 0.000 2.334 272 V HA 0.310 4.431 4.120 0.001 0.000 0.281 272 V C 0.026 176.179 176.094 0.099 0.000 1.016 272 V CA -0.841 61.564 62.300 0.175 0.000 0.832 272 V CB 1.255 33.204 31.823 0.210 0.000 0.999 272 V HN 0.607 nan 8.190 nan 0.000 0.439 273 K N 3.077 123.495 120.400 0.029 0.000 2.355 273 K HA 0.100 4.420 4.320 0.001 0.000 0.270 273 K C -0.292 176.321 176.600 0.023 0.000 1.003 273 K CA -0.368 55.936 56.287 0.029 0.000 0.957 273 K CB 1.023 33.513 32.500 -0.016 0.000 0.939 273 K HN 0.705 nan 8.250 nan 0.000 0.482 274 W N 3.689 124.935 121.300 -0.091 0.000 2.303 274 W HA 0.248 4.908 4.660 0.002 0.000 0.318 274 W C -1.184 175.234 176.519 -0.168 0.000 1.362 274 W CA -0.242 57.019 57.345 -0.140 0.000 1.234 274 W CB 0.446 29.806 29.460 -0.167 0.000 1.248 274 W HN 0.095 nan 8.180 nan 0.000 0.546 275 V N 7.235 126.574 119.914 -0.959 0.000 2.686 275 V HA 0.127 4.247 4.120 0.001 0.000 0.306 275 V C -0.329 175.151 176.094 -1.023 0.000 1.065 275 V CA -1.182 60.532 62.300 -0.977 0.000 0.894 275 V CB 1.697 33.238 31.823 -0.469 0.000 1.004 275 V HN 0.515 nan 8.190 nan 0.000 0.424 276 N N 3.555 121.643 118.700 -1.020 0.000 2.807 276 N HA 0.602 5.343 4.740 0.001 0.000 0.259 276 N C -0.468 175.064 175.510 0.037 0.000 1.149 276 N CA 0.223 53.046 53.050 -0.378 0.000 1.042 276 N CB 0.689 39.050 38.487 -0.210 0.000 1.367 276 N HN 0.979 nan 8.380 nan 0.000 0.516 277 A N 1.828 124.699 122.820 0.086 0.000 2.547 277 A HA 0.371 4.692 4.320 0.001 0.000 0.297 277 A C -0.845 176.841 177.584 0.169 0.000 1.056 277 A CA -0.784 51.330 52.037 0.128 0.000 0.688 277 A CB 0.982 19.971 19.000 -0.018 0.000 1.282 277 A HN 0.409 nan 8.150 nan 0.000 0.400 278 E N 1.620 121.922 120.200 0.170 0.000 2.104 278 E HA 0.426 4.776 4.350 0.001 0.000 0.278 278 E C 0.259 176.921 176.600 0.104 0.000 1.127 278 E CA 0.310 56.799 56.400 0.148 0.000 0.897 278 E CB -0.005 29.765 29.700 0.116 0.000 1.043 278 E HN 0.608 nan 8.360 nan 0.000 0.410 279 R N 2.361 122.941 120.500 0.133 0.000 2.781 279 R HA 0.504 4.845 4.340 0.001 0.000 0.269 279 R C -0.866 175.538 176.300 0.174 0.000 1.025 279 R CA -1.049 55.121 56.100 0.118 0.000 0.914 279 R CB 1.101 31.436 30.300 0.059 0.000 1.236 279 R HN 0.348 nan 8.270 nan 0.000 0.465 280 Q N 0.371 120.269 119.800 0.164 0.000 2.345 280 Q HA 0.477 4.818 4.340 0.001 0.000 0.268 280 Q C -1.288 174.823 176.000 0.185 0.000 1.054 280 Q CA -1.039 54.894 55.803 0.216 0.000 0.835 280 Q CB 2.567 31.457 28.738 0.254 0.000 1.339 280 Q HN 0.575 nan 8.270 nan 0.000 0.447 281 S N 2.328 118.165 115.700 0.228 0.000 2.779 281 S HA 0.487 4.957 4.470 0.001 0.000 0.293 281 S C -1.302 173.404 174.600 0.177 0.000 1.150 281 S CA -0.561 57.746 58.200 0.178 0.000 1.057 281 S CB 0.275 63.622 63.200 0.245 0.000 1.021 281 S HN 0.545 nan 8.310 nan 0.000 0.485 282 L N 6.668 127.996 121.223 0.174 0.000 2.502 282 L HA 0.453 4.793 4.340 0.001 0.000 0.247 282 L C -2.345 174.615 176.870 0.151 0.000 1.180 282 L CA -1.740 53.215 54.840 0.192 0.000 0.956 282 L CB 1.124 43.333 42.059 0.250 0.000 1.282 282 L HN 0.416 nan 8.230 nan 0.000 0.470 283 P HA 0.136 nan 4.420 nan 0.000 0.278 283 P C -1.075 176.099 177.300 -0.209 0.000 1.238 283 P CA -0.234 62.736 63.100 -0.217 0.000 0.794 283 P CB 1.382 32.712 31.700 -0.617 0.000 0.955 284 F N 3.337 123.047 119.950 -0.400 0.000 2.403 284 F HA 0.454 4.983 4.527 0.003 0.000 0.355 284 F C -1.191 174.348 175.800 -0.435 0.000 1.119 284 F CA -1.445 56.344 58.000 -0.352 0.000 1.007 284 F CB 0.421 39.267 39.000 -0.258 0.000 1.194 284 F HN 0.043 nan 8.300 nan 0.000 0.443 285 F N 5.995 125.688 119.950 -0.428 0.000 2.413 285 F HA 0.338 4.866 4.527 0.002 0.000 0.359 285 F C 0.092 175.503 175.800 -0.649 0.000 1.122 285 F CA -0.776 56.997 58.000 -0.379 0.000 1.160 285 F CB 0.801 39.685 39.000 -0.193 0.000 1.146 285 F HN 0.060 nan 8.300 nan 0.000 0.514 286 V N 5.333 125.001 119.914 -0.409 0.000 2.370 286 V HA 0.128 4.249 4.120 0.001 0.000 0.257 286 V C -0.042 175.847 176.094 -0.340 0.000 1.064 286 V CA -0.297 61.687 62.300 -0.527 0.000 0.975 286 V CB -0.515 30.958 31.823 -0.583 0.000 1.067 286 V HN 0.610 nan 8.190 nan 0.000 0.485 287 N N 4.540 123.079 118.700 -0.267 0.000 2.370 287 N HA 0.630 5.371 4.740 0.001 0.000 0.303 287 N C -0.209 175.028 175.510 -0.456 0.000 1.103 287 N CA -0.624 52.193 53.050 -0.388 0.000 0.848 287 N CB 2.466 40.930 38.487 -0.037 0.000 1.235 287 N HN 0.350 nan 8.380 nan 0.000 0.496 288 L N -0.153 120.396 121.223 -1.122 0.000 2.855 288 L HA 0.545 4.885 4.340 0.001 0.000 0.204 288 L C 1.569 178.364 176.870 -0.125 0.000 1.206 288 L CA -0.884 53.690 54.840 -0.444 0.000 0.942 288 L CB -0.024 41.715 42.059 -0.533 0.000 1.832 288 L HN 0.452 nan 8.230 nan 0.000 0.522 289 G N -2.044 106.811 108.800 0.091 0.000 2.562 289 G HA2 0.104 4.064 3.960 0.001 0.000 0.275 289 G HA3 0.104 4.064 3.960 0.001 0.000 0.275 289 G C 0.014 175.089 174.900 0.291 0.000 1.196 289 G CA -0.168 45.081 45.100 0.249 0.000 0.908 289 G HN 0.543 nan 8.290 nan 0.000 0.524 290 Y N -0.292 120.167 120.300 0.265 0.000 2.165 290 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 290 Y C 2.007 178.031 175.900 0.207 0.000 1.155 290 Y CA 2.324 60.580 58.100 0.259 0.000 1.164 290 Y CB 0.415 39.085 38.460 0.351 0.000 0.978 290 Y HN 0.410 nan 8.280 nan 0.000 0.513 291 D N -0.840 119.728 120.400 0.281 0.000 2.349 291 D HA 0.072 4.712 4.640 0.001 0.000 0.214 291 D C 0.098 176.484 176.300 0.143 0.000 1.063 291 D CA 0.245 54.350 54.000 0.176 0.000 0.847 291 D CB 0.002 40.930 40.800 0.213 0.000 0.933 291 D HN 0.032 nan 8.370 nan 0.000 0.513 292 S N 0.338 116.131 115.700 0.154 0.000 2.515 292 S HA 0.185 4.655 4.470 0.001 0.000 0.285 292 S C 0.178 174.808 174.600 0.050 0.000 1.265 292 S CA -0.164 58.101 58.200 0.109 0.000 1.079 292 S CB 1.138 64.381 63.200 0.071 0.000 0.877 292 S HN -0.088 nan 8.310 nan 0.000 0.493 293 V N 5.692 125.607 119.914 0.002 0.000 2.525 293 V HA 0.453 4.574 4.120 0.001 0.000 0.299 293 V C -0.270 175.791 176.094 -0.055 0.000 1.034 293 V CA -0.557 61.774 62.300 0.051 0.000 0.863 293 V CB 1.492 33.363 31.823 0.079 0.000 0.999 293 V HN 0.755 nan 8.190 nan 0.000 0.423 294 I N 3.442 124.019 120.570 0.012 0.000 2.378 294 I HA 0.387 4.558 4.170 0.001 0.000 0.291 294 I C -0.384 175.780 176.117 0.078 0.000 0.992 294 I CA -0.610 60.667 61.300 -0.039 0.000 1.154 294 I CB 1.768 39.750 38.000 -0.030 0.000 1.315 294 I HN 0.520 nan 8.210 nan 0.000 0.448 295 D N 8.315 128.774 120.400 0.098 0.000 2.383 295 D HA 0.169 4.809 4.640 0.001 0.000 0.252 295 D C -2.214 174.200 176.300 0.189 0.000 1.166 295 D CA -0.924 53.146 54.000 0.117 0.000 0.879 295 D CB 0.718 41.579 40.800 0.102 0.000 1.164 295 D HN 0.153 nan 8.370 nan 0.000 0.462 296 P HA 0.115 nan 4.420 nan 0.000 0.269 296 P C -0.557 176.802 177.300 0.099 0.000 1.209 296 P CA -0.018 63.052 63.100 -0.050 0.000 0.776 296 P CB 0.333 31.851 31.700 -0.303 0.000 0.876 297 F N -0.849 119.039 119.950 -0.103 0.000 2.726 297 F HA 0.763 5.290 4.527 0.000 0.000 0.324 297 F C -1.282 174.438 175.800 -0.133 0.000 1.140 297 F CA -1.222 56.716 58.000 -0.103 0.000 0.964 297 F CB 1.253 40.194 39.000 -0.098 0.000 1.399 297 F HN 0.050 nan 8.300 nan 0.000 0.491 298 D N 0.757 121.134 120.400 -0.039 0.000 2.479 298 D HA 0.414 5.055 4.640 0.001 0.000 0.246 298 D C -2.436 173.779 176.300 -0.140 0.000 1.336 298 D CA -2.184 51.707 54.000 -0.182 0.000 0.967 298 D CB 2.293 43.012 40.800 -0.136 0.000 1.275 298 D HN 0.204 nan 8.370 nan 0.000 0.577 299 P HA 0.110 nan 4.420 nan 0.000 0.242 299 P C 0.800 177.817 177.300 -0.471 0.000 1.197 299 P CA 0.465 63.325 63.100 -0.399 0.000 0.765 299 P CB 0.331 31.625 31.700 -0.677 0.000 0.936 300 R N -0.953 119.321 120.500 -0.377 0.000 2.312 300 R HA 0.135 4.475 4.340 0.001 0.000 0.205 300 R C 0.367 176.592 176.300 -0.125 0.000 0.904 300 R CA 0.207 56.173 56.100 -0.224 0.000 1.052 300 R CB 0.312 30.533 30.300 -0.131 0.000 1.014 300 R HN 0.187 nan 8.270 nan 0.000 0.503 301 E N 0.372 120.503 120.200 -0.115 0.000 2.179 301 E HA 0.159 4.509 4.350 0.001 0.000 0.275 301 E C -1.954 174.607 176.600 -0.065 0.000 0.945 301 E CA -2.232 54.125 56.400 -0.072 0.000 0.792 301 E CB 1.554 31.218 29.700 -0.059 0.000 1.125 301 E HN -0.182 nan 8.360 nan 0.000 0.397 302 P HA -0.182 nan 4.420 nan 0.000 0.215 302 P C 0.755 178.029 177.300 -0.043 0.000 1.157 302 P CA 1.439 64.512 63.100 -0.045 0.000 0.874 302 P CB 0.252 31.931 31.700 -0.035 0.000 0.790 303 N N -1.627 117.052 118.700 -0.036 0.000 2.398 303 N HA 0.072 4.813 4.740 0.001 0.000 0.188 303 N C 1.259 176.752 175.510 -0.029 0.000 1.122 303 N CA 0.894 53.926 53.050 -0.031 0.000 0.866 303 N CB -1.141 37.332 38.487 -0.023 0.000 0.970 303 N HN 0.195 nan 8.380 nan 0.000 0.462 304 G N -0.241 108.542 108.800 -0.030 0.000 2.175 304 G HA2 -0.362 3.599 3.960 0.001 0.000 0.265 304 G HA3 -0.362 3.599 3.960 0.001 0.000 0.265 304 G C -0.200 174.716 174.900 0.028 0.000 0.979 304 G CA 0.553 45.651 45.100 -0.003 0.000 0.663 304 G HN 0.511 nan 8.290 nan 0.000 0.533 305 K N 0.357 120.758 120.400 0.002 0.000 2.154 305 K HA 0.563 4.883 4.320 0.001 0.000 0.264 305 K C 0.329 176.920 176.600 -0.015 0.000 1.008 305 K CA 0.334 56.624 56.287 0.006 0.000 0.937 305 K CB 1.439 33.937 32.500 -0.003 0.000 1.002 305 K HN 0.257 nan 8.250 nan 0.000 0.469 306 S N 0.588 116.276 115.700 -0.020 0.000 2.568 306 S HA 0.227 4.698 4.470 0.001 0.000 0.293 306 S C -0.605 173.968 174.600 -0.044 0.000 1.089 306 S CA -0.828 57.338 58.200 -0.056 0.000 0.945 306 S CB 1.243 64.380 63.200 -0.105 0.000 1.077 306 S HN 0.496 nan 8.310 nan 0.000 0.485 307 D N 2.054 122.427 120.400 -0.045 0.000 2.460 307 D HA 0.239 4.880 4.640 0.001 0.000 0.229 307 D C 0.014 176.301 176.300 -0.022 0.000 1.170 307 D CA 0.124 54.108 54.000 -0.025 0.000 0.827 307 D CB 0.147 40.937 40.800 -0.016 0.000 0.973 307 D HN 0.368 nan 8.370 nan 0.000 0.496 308 R N 0.747 121.216 120.500 -0.051 0.000 2.540 308 R HA 0.286 4.626 4.340 0.001 0.000 0.287 308 R C 0.283 176.585 176.300 0.003 0.000 0.980 308 R CA -0.646 55.432 56.100 -0.036 0.000 0.966 308 R CB 1.690 31.866 30.300 -0.205 0.000 1.106 308 R HN -0.102 nan 8.270 nan 0.000 0.480 309 E N 2.510 122.765 120.200 0.092 0.000 2.277 309 E HA 0.257 4.608 4.350 0.001 0.000 0.274 309 E C -2.248 174.451 176.600 0.165 0.000 1.022 309 E CA -2.327 54.129 56.400 0.093 0.000 0.853 309 E CB 0.820 30.566 29.700 0.076 0.000 1.086 309 E HN 0.287 nan 8.360 nan 0.000 0.397 310 P HA 0.046 nan 4.420 nan 0.000 0.265 310 P C -0.667 176.719 177.300 0.144 0.000 1.193 310 P CA -0.149 63.033 63.100 0.136 0.000 0.765 310 P CB 0.325 32.079 31.700 0.090 0.000 0.823 311 L N 2.799 124.123 121.223 0.169 0.000 2.406 311 L HA 0.444 4.784 4.340 0.001 0.000 0.272 311 L C -0.128 176.850 176.870 0.180 0.000 0.980 311 L CA -0.490 54.417 54.840 0.111 0.000 0.831 311 L CB 1.537 43.579 42.059 -0.028 0.000 1.253 311 L HN 0.410 nan 8.230 nan 0.000 0.406 312 S N 3.232 118.985 115.700 0.088 0.000 2.572 312 S HA 0.078 4.549 4.470 0.001 0.000 0.279 312 S C 1.023 175.622 174.600 -0.000 0.000 1.341 312 S CA 0.016 58.247 58.200 0.053 0.000 1.043 312 S CB 0.318 63.497 63.200 -0.035 0.000 0.887 312 S HN 0.679 nan 8.310 nan 0.000 0.516 313 Y N 3.165 123.378 120.300 -0.145 0.000 2.224 313 Y HA 0.032 4.582 4.550 0.001 0.000 0.289 313 Y C 2.377 178.165 175.900 -0.186 0.000 1.146 313 Y CA 2.052 59.977 58.100 -0.291 0.000 1.182 313 Y CB -0.918 37.320 38.460 -0.370 0.000 0.983 313 Y HN 0.912 nan 8.280 nan 0.000 0.524 314 G N -0.436 108.208 108.800 -0.259 0.000 2.440 314 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 314 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 314 G C 1.347 176.007 174.900 -0.400 0.000 1.154 314 G CA 1.274 45.990 45.100 -0.639 0.000 0.767 314 G HN 0.325 nan 8.290 nan 0.000 0.552 315 D N -0.642 119.567 120.400 -0.318 0.000 2.097 315 D HA -0.125 4.515 4.640 0.001 0.000 0.195 315 D C 1.965 178.188 176.300 -0.128 0.000 0.989 315 D CA 0.925 54.832 54.000 -0.155 0.000 0.827 315 D CB -0.454 40.291 40.800 -0.092 0.000 0.966 315 D HN 0.375 nan 8.370 nan 0.000 0.456 316 Y N 1.112 121.248 120.300 -0.273 0.000 2.128 316 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 316 Y C 2.147 177.858 175.900 -0.314 0.000 1.154 316 Y CA 1.325 59.243 58.100 -0.304 0.000 1.149 316 Y CB -0.534 37.676 38.460 -0.417 0.000 0.976 316 Y HN -0.028 nan 8.280 nan 0.000 0.505 317 L N 0.773 121.720 121.223 -0.460 0.000 2.005 317 L HA -0.189 4.151 4.340 0.001 0.000 0.207 317 L C 2.617 179.326 176.870 -0.269 0.000 1.072 317 L CA 2.314 56.913 54.840 -0.401 0.000 0.744 317 L CB -1.212 40.793 42.059 -0.091 0.000 0.895 317 L HN 0.470 nan 8.230 nan 0.000 0.433 318 Q N -0.769 118.945 119.800 -0.143 0.000 2.061 318 Q HA -0.243 4.097 4.340 0.001 0.000 0.204 318 Q C 1.874 177.797 176.000 -0.129 0.000 0.984 318 Q CA 2.067 57.824 55.803 -0.078 0.000 0.846 318 Q CB -0.047 28.699 28.738 0.013 0.000 0.902 318 Q HN 0.591 nan 8.270 nan 0.000 0.421 319 N N -0.218 118.383 118.700 -0.166 0.000 2.142 319 N HA -0.107 4.633 4.740 0.001 0.000 0.186 319 N C 1.653 177.031 175.510 -0.220 0.000 1.023 319 N CA 1.374 54.326 53.050 -0.164 0.000 0.852 319 N CB -0.796 37.603 38.487 -0.146 0.000 0.998 319 N HN 0.386 nan 8.380 nan 0.000 0.424 320 G N 1.289 109.871 108.800 -0.364 0.000 2.402 320 G HA2 -0.131 3.829 3.960 0.001 0.000 0.216 320 G HA3 -0.131 3.829 3.960 0.001 0.000 0.216 320 G C 1.632 176.374 174.900 -0.263 0.000 1.162 320 G CA 0.310 45.178 45.100 -0.388 0.000 0.777 320 G HN 0.215 nan 8.290 nan 0.000 0.539 321 L N 0.252 121.332 121.223 -0.237 0.000 2.056 321 L HA -0.073 4.267 4.340 0.001 0.000 0.207 321 L C 2.988 179.788 176.870 -0.117 0.000 1.078 321 L CA 0.423 55.163 54.840 -0.168 0.000 0.749 321 L CB -0.489 41.487 42.059 -0.138 0.000 0.901 321 L HN 0.087 nan 8.230 nan 0.000 0.433 322 V N -0.852 118.996 119.914 -0.109 0.000 2.295 322 V HA -0.264 3.856 4.120 0.001 0.000 0.246 322 V C 2.572 178.613 176.094 -0.088 0.000 1.049 322 V CA 2.041 64.291 62.300 -0.084 0.000 1.024 322 V CB -0.409 31.370 31.823 -0.074 0.000 0.648 322 V HN 0.373 nan 8.190 nan 0.000 0.447 323 S N 0.002 115.638 115.700 -0.106 0.000 2.382 323 S HA -0.166 4.305 4.470 0.001 0.000 0.228 323 S C 1.860 176.395 174.600 -0.110 0.000 1.027 323 S CA 1.562 59.701 58.200 -0.102 0.000 0.991 323 S CB -0.388 62.747 63.200 -0.107 0.000 0.823 323 S HN 0.426 nan 8.310 nan 0.000 0.469 324 L N 1.675 122.831 121.223 -0.112 0.000 2.093 324 L HA 0.079 4.420 4.340 0.001 0.000 0.208 324 L C 1.851 178.675 176.870 -0.077 0.000 1.085 324 L CA 1.441 56.219 54.840 -0.103 0.000 0.755 324 L CB -0.502 41.506 42.059 -0.086 0.000 0.904 324 L HN 0.270 nan 8.230 nan 0.000 0.435 325 I N -0.364 120.173 120.570 -0.055 0.000 2.226 325 I HA -0.285 3.886 4.170 0.001 0.000 0.245 325 I C 2.023 178.105 176.117 -0.058 0.000 1.100 325 I CA 1.005 62.286 61.300 -0.031 0.000 1.374 325 I CB -0.473 37.511 38.000 -0.027 0.000 1.057 325 I HN 0.344 nan 8.210 nan 0.000 0.413 326 N N 0.835 119.491 118.700 -0.074 0.000 2.120 326 N HA -0.204 4.536 4.740 0.001 0.000 0.188 326 N C 1.768 177.216 175.510 -0.104 0.000 1.024 326 N CA 1.200 54.204 53.050 -0.078 0.000 0.852 326 N CB -0.285 38.159 38.487 -0.072 0.000 1.003 326 N HN 0.363 nan 8.380 nan 0.000 0.424 327 K N 0.491 120.806 120.400 -0.142 0.000 2.007 327 K HA 0.016 4.337 4.320 0.001 0.000 0.206 327 K C 0.379 176.824 176.600 -0.258 0.000 1.047 327 K CA 1.111 57.271 56.287 -0.210 0.000 0.937 327 K CB 0.119 32.446 32.500 -0.288 0.000 0.718 327 K HN 0.038 nan 8.250 nan 0.000 0.438 328 N N -0.321 118.210 118.700 -0.282 0.000 2.203 328 N HA 0.159 4.899 4.740 0.001 0.000 0.207 328 N C -0.624 174.793 175.510 -0.155 0.000 1.130 328 N CA 0.720 53.546 53.050 -0.373 0.000 0.861 328 N CB 1.376 39.367 38.487 -0.827 0.000 1.005 328 N HN 0.436 nan 8.380 nan 0.000 0.507 329 G N 0.966 109.729 108.800 -0.063 0.000 2.712 329 G HA2 -0.199 3.762 3.960 0.001 0.000 0.686 329 G HA3 -0.199 3.762 3.960 0.001 0.000 0.686 329 G C -0.684 174.261 174.900 0.075 0.000 1.321 329 G CA -0.881 44.225 45.100 0.010 0.000 0.813 329 G HN 0.286 nan 8.290 nan 0.000 0.599 330 Q N 0.463 120.294 119.800 0.051 0.000 2.286 330 Q HA 0.536 4.876 4.340 0.001 0.000 0.267 330 Q C 1.256 177.353 176.000 0.163 0.000 1.028 330 Q CA 0.802 56.646 55.803 0.069 0.000 0.901 330 Q CB 0.382 29.101 28.738 -0.033 0.000 1.183 330 Q HN 1.330 nan 8.270 nan 0.000 0.392 331 T N 0.000 114.688 114.554 0.224 0.000 3.816 331 T HA 0.000 4.350 4.350 0.001 0.000 0.228 331 T CA 0.000 62.239 62.100 0.232 0.000 1.349 331 T CB 0.000 68.907 68.868 0.066 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658