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 1r56_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRSSLKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.556 177.584 -0.047 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 V N 2.815 122.691 119.914 -0.063 0.000 2.385 3 V HA 0.259 4.378 4.120 -0.001 0.000 0.269 3 V C 0.776 176.812 176.094 -0.097 0.000 1.043 3 V CA -0.173 62.054 62.300 -0.123 0.000 0.906 3 V CB 1.043 32.760 31.823 -0.177 0.000 0.995 3 V HN 0.864 nan 8.190 nan 0.000 0.467 4 K N 3.534 123.876 120.400 -0.097 0.000 2.242 4 K HA 0.414 4.734 4.320 -0.001 0.000 0.200 4 K C 0.506 177.063 176.600 -0.072 0.000 1.050 4 K CA 0.762 57.009 56.287 -0.066 0.000 0.981 4 K CB 0.775 33.243 32.500 -0.053 0.000 0.795 4 K HN 0.663 nan 8.250 nan 0.000 0.477 5 A N 0.581 123.336 122.820 -0.109 0.000 2.574 5 A HA 0.726 5.046 4.320 -0.001 0.000 0.297 5 A C -1.700 175.791 177.584 -0.155 0.000 1.062 5 A CA -0.446 51.533 52.037 -0.097 0.000 0.686 5 A CB 1.837 20.796 19.000 -0.069 0.000 1.285 5 A HN 0.093 nan 8.150 nan 0.000 0.403 6 A N 1.354 124.113 122.820 -0.101 0.000 2.488 6 A HA 0.921 5.241 4.320 -0.001 0.000 0.298 6 A C -0.597 177.024 177.584 0.063 0.000 1.044 6 A CA -0.497 51.489 52.037 -0.087 0.000 0.693 6 A CB 1.457 20.368 19.000 -0.147 0.000 1.272 6 A HN 0.928 nan 8.150 nan 0.000 0.402 7 R N 0.106 120.688 120.500 0.136 0.000 2.643 7 R HA 0.649 4.988 4.340 -0.001 0.000 0.269 7 R C -1.936 174.524 176.300 0.267 0.000 1.037 7 R CA -0.582 55.618 56.100 0.166 0.000 0.894 7 R CB 2.331 32.662 30.300 0.051 0.000 1.238 7 R HN 1.100 nan 8.270 nan 0.000 0.459 8 Y N -1.028 119.273 120.300 0.003 0.000 2.641 8 Y HA 0.800 5.349 4.550 -0.001 0.000 0.333 8 Y C -0.659 175.196 175.900 -0.075 0.000 1.174 8 Y CA -0.374 57.715 58.100 -0.019 0.000 1.057 8 Y CB 1.184 39.642 38.460 -0.004 0.000 1.322 8 Y HN 0.783 nan 8.280 nan 0.000 0.457 9 G N 1.859 110.429 108.800 -0.383 0.000 2.392 9 G HA2 0.418 4.377 3.960 -0.001 0.000 0.260 9 G HA3 0.418 4.377 3.960 -0.001 0.000 0.260 9 G C -2.134 172.638 174.900 -0.213 0.000 1.226 9 G CA -1.106 43.699 45.100 -0.492 0.000 0.913 9 G HN 0.565 nan 8.290 nan 0.000 0.483 10 K N 0.734 121.012 120.400 -0.204 0.000 2.323 10 K HA 0.645 4.964 4.320 -0.001 0.000 0.259 10 K C -1.490 175.052 176.600 -0.097 0.000 0.947 10 K CA -0.661 55.554 56.287 -0.119 0.000 0.819 10 K CB 1.636 34.065 32.500 -0.118 0.000 1.109 10 K HN 0.492 nan 8.250 nan 0.000 0.429 11 D N 1.889 122.255 120.400 -0.057 0.000 2.299 11 D HA 0.398 5.037 4.640 -0.001 0.000 0.243 11 D C -0.544 175.746 176.300 -0.017 0.000 0.982 11 D CA 0.152 54.129 54.000 -0.039 0.000 0.924 11 D CB 0.755 41.538 40.800 -0.027 0.000 1.238 11 D HN 0.606 nan 8.370 nan 0.000 0.484 12 N N 0.789 119.488 118.700 -0.001 0.000 2.758 12 N HA -0.129 4.611 4.740 -0.001 0.000 0.248 12 N C -0.952 174.578 175.510 0.034 0.000 1.076 12 N CA 0.366 53.430 53.050 0.023 0.000 0.696 12 N CB -1.318 37.182 38.487 0.023 0.000 0.979 12 N HN 0.145 nan 8.380 nan 0.000 0.550 13 V N 1.346 121.273 119.914 0.022 0.000 2.368 13 V HA 0.182 4.301 4.120 -0.001 0.000 0.266 13 V C 1.142 177.294 176.094 0.097 0.000 1.045 13 V CA -0.305 62.010 62.300 0.026 0.000 0.899 13 V CB 0.883 32.658 31.823 -0.079 0.000 1.006 13 V HN 0.066 nan 8.190 nan 0.000 0.470 14 R N 3.663 124.254 120.500 0.150 0.000 2.308 14 R HA 0.669 5.009 4.340 -0.001 0.000 0.305 14 R C -1.043 175.420 176.300 0.271 0.000 1.053 14 R CA -0.399 55.814 56.100 0.188 0.000 0.957 14 R CB 1.545 31.930 30.300 0.143 0.000 1.022 14 R HN 0.524 nan 8.270 nan 0.000 0.461 15 V N 3.757 123.832 119.914 0.268 0.000 2.760 15 V HA 0.311 4.430 4.120 -0.001 0.000 0.309 15 V C -1.241 175.022 176.094 0.282 0.000 1.077 15 V CA -1.038 61.442 62.300 0.300 0.000 0.910 15 V CB 1.691 33.666 31.823 0.253 0.000 1.008 15 V HN 0.684 nan 8.190 nan 0.000 0.424 16 Y N 3.719 124.077 120.300 0.096 0.000 2.485 16 Y HA 0.804 5.353 4.550 -0.001 0.000 0.345 16 Y C -0.526 175.393 175.900 0.031 0.000 0.998 16 Y CA -0.886 57.255 58.100 0.069 0.000 1.059 16 Y CB 1.946 40.425 38.460 0.031 0.000 1.234 16 Y HN 0.677 nan 8.280 nan 0.000 0.461 17 K N 4.788 124.923 120.400 -0.442 0.000 2.523 17 K HA 0.666 4.985 4.320 -0.001 0.000 0.257 17 K C -2.435 173.841 176.600 -0.540 0.000 0.932 17 K CA -0.878 55.210 56.287 -0.331 0.000 0.812 17 K CB 2.287 34.690 32.500 -0.161 0.000 1.326 17 K HN 0.627 nan 8.250 nan 0.000 0.433 18 V N 3.825 123.541 119.914 -0.330 0.000 2.715 18 V HA 0.477 4.596 4.120 -0.001 0.000 0.310 18 V C -1.350 174.749 176.094 0.009 0.000 1.054 18 V CA -0.384 61.785 62.300 -0.219 0.000 0.928 18 V CB 1.658 33.414 31.823 -0.112 0.000 1.007 18 V HN 0.922 nan 8.190 nan 0.000 0.437 19 H N 5.925 124.990 119.070 -0.009 0.000 2.505 19 H HA 0.525 5.080 4.556 -0.001 0.000 0.338 19 H C -1.133 174.215 175.328 0.034 0.000 1.057 19 H CA -0.767 55.302 56.048 0.035 0.000 1.202 19 H CB 1.561 31.386 29.762 0.106 0.000 1.466 19 H HN 0.698 nan 8.280 nan 0.000 0.499 20 K N 4.209 124.258 120.400 -0.586 0.000 2.274 20 K HA 0.147 4.466 4.320 -0.001 0.000 0.262 20 K C -0.667 175.638 176.600 -0.492 0.000 0.961 20 K CA -0.891 55.166 56.287 -0.384 0.000 0.833 20 K CB 2.032 34.427 32.500 -0.176 0.000 1.102 20 K HN 0.518 nan 8.250 nan 0.000 0.436 21 D N 3.594 123.856 120.400 -0.229 0.000 2.411 21 D HA 0.002 4.642 4.640 -0.001 0.000 0.225 21 D C 0.449 176.721 176.300 -0.047 0.000 1.156 21 D CA 0.159 54.110 54.000 -0.081 0.000 0.874 21 D CB 0.855 41.688 40.800 0.055 0.000 1.034 21 D HN 0.545 nan 8.370 nan 0.000 0.502 22 E N 3.040 123.210 120.200 -0.050 0.000 2.086 22 E HA -0.243 4.106 4.350 -0.001 0.000 0.200 22 E C 1.736 178.330 176.600 -0.010 0.000 1.012 22 E CA 1.515 57.897 56.400 -0.029 0.000 0.812 22 E CB 0.349 30.035 29.700 -0.023 0.000 0.743 22 E HN 0.588 nan 8.360 nan 0.000 0.453 23 K N -0.104 120.297 120.400 0.002 0.000 1.969 23 K HA -0.145 4.174 4.320 -0.001 0.000 0.216 23 K C 2.434 179.038 176.600 0.008 0.000 1.048 23 K CA 2.049 58.340 56.287 0.008 0.000 0.948 23 K CB -0.886 31.624 32.500 0.017 0.000 0.726 23 K HN 0.176 nan 8.250 nan 0.000 0.442 24 T N -2.731 111.832 114.554 0.015 0.000 2.896 24 T HA 0.139 4.488 4.350 -0.001 0.000 0.263 24 T C 1.741 176.446 174.700 0.009 0.000 1.050 24 T CA 0.996 63.104 62.100 0.013 0.000 1.140 24 T CB -0.174 68.708 68.868 0.024 0.000 0.877 24 T HN 0.575 nan 8.240 nan 0.000 0.457 25 G N 0.523 109.330 108.800 0.011 0.000 2.194 25 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.236 25 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.236 25 G C 0.123 175.048 174.900 0.042 0.000 0.987 25 G CA -0.106 45.003 45.100 0.016 0.000 0.635 25 G HN 0.735 nan 8.290 nan 0.000 0.520 26 V N 2.359 122.299 119.914 0.043 0.000 2.529 26 V HA 0.307 4.426 4.120 -0.001 0.000 0.292 26 V C 0.711 176.870 176.094 0.109 0.000 1.028 26 V CA 0.585 62.929 62.300 0.073 0.000 1.074 26 V CB 1.112 32.978 31.823 0.072 0.000 0.958 26 V HN 0.495 nan 8.190 nan 0.000 0.481 27 Q N 3.090 122.992 119.800 0.171 0.000 2.274 27 Q HA 0.599 4.938 4.340 -0.001 0.000 0.260 27 Q C -0.637 175.538 176.000 0.291 0.000 0.974 27 Q CA -0.592 55.327 55.803 0.194 0.000 0.876 27 Q CB 2.186 31.041 28.738 0.195 0.000 1.297 27 Q HN 0.719 nan 8.270 nan 0.000 0.446 28 T N 1.182 115.834 114.554 0.163 0.000 2.848 28 T HA 0.491 4.841 4.350 -0.001 0.000 0.285 28 T C -0.526 173.951 174.700 -0.373 0.000 0.995 28 T CA -0.700 61.383 62.100 -0.029 0.000 0.970 28 T CB 1.384 70.260 68.868 0.014 0.000 0.976 28 T HN 0.480 nan 8.240 nan 0.000 0.441 29 V N 1.229 120.642 119.914 -0.835 0.000 2.815 29 V HA 0.866 4.985 4.120 -0.001 0.000 0.314 29 V C -1.829 173.669 176.094 -0.994 0.000 1.064 29 V CA -0.938 60.824 62.300 -0.897 0.000 0.952 29 V CB 1.436 32.696 31.823 -0.939 0.000 1.020 29 V HN 0.831 nan 8.190 nan 0.000 0.439 30 Y N 0.979 121.030 120.300 -0.414 0.000 2.457 30 Y HA 0.760 5.310 4.550 -0.001 0.000 0.343 30 Y C -0.094 175.755 175.900 -0.084 0.000 0.994 30 Y CA -0.498 57.484 58.100 -0.197 0.000 1.031 30 Y CB 2.202 40.524 38.460 -0.229 0.000 1.246 30 Y HN 0.898 nan 8.280 nan 0.000 0.449 31 E N 4.894 125.246 120.200 0.253 0.000 2.314 31 E HA 0.762 5.112 4.350 -0.001 0.000 0.272 31 E C -1.312 175.466 176.600 0.297 0.000 0.884 31 E CA -0.858 55.746 56.400 0.341 0.000 0.753 31 E CB 1.861 31.903 29.700 0.569 0.000 1.213 31 E HN 0.733 nan 8.360 nan 0.000 0.432 32 M N 0.420 120.200 119.600 0.300 0.000 2.773 32 M HA 0.538 5.017 4.480 -0.001 0.000 0.270 32 M C -1.661 174.794 176.300 0.259 0.000 1.238 32 M CA -0.717 54.704 55.300 0.202 0.000 0.832 32 M CB 2.210 34.844 32.600 0.057 0.000 1.672 32 M HN 0.285 nan 8.290 nan 0.000 0.480 33 T N 1.460 116.129 114.554 0.191 0.000 2.824 33 T HA 0.717 5.067 4.350 -0.001 0.000 0.282 33 T C -0.928 173.821 174.700 0.081 0.000 0.993 33 T CA -0.544 61.660 62.100 0.174 0.000 0.967 33 T CB 1.994 70.992 68.868 0.217 0.000 0.960 33 T HN 0.510 nan 8.240 nan 0.000 0.441 34 V N 1.911 121.864 119.914 0.066 0.000 2.656 34 V HA 0.623 4.743 4.120 -0.001 0.000 0.307 34 V C -0.363 175.724 176.094 -0.011 0.000 1.051 34 V CA -0.882 61.437 62.300 0.032 0.000 0.893 34 V CB 1.896 33.754 31.823 0.058 0.000 0.999 34 V HN 1.102 nan 8.190 nan 0.000 0.426 35 C N 5.220 124.499 119.300 -0.035 0.000 2.408 35 C HA 0.873 5.333 4.460 -0.001 0.000 0.321 35 C C -0.651 174.280 174.990 -0.099 0.000 1.245 35 C CA -0.142 58.838 59.018 -0.063 0.000 1.523 35 C CB 0.787 28.497 27.740 -0.051 0.000 2.178 35 C HN 0.733 nan 8.230 nan 0.000 0.488 36 V N 7.317 127.138 119.914 -0.154 0.000 2.483 36 V HA 0.513 4.633 4.120 -0.001 0.000 0.297 36 V C -0.440 175.481 176.094 -0.288 0.000 1.027 36 V CA -0.306 61.854 62.300 -0.233 0.000 0.855 36 V CB 1.577 33.197 31.823 -0.338 0.000 0.995 36 V HN 0.808 nan 8.190 nan 0.000 0.424 37 L N 5.673 126.762 121.223 -0.224 0.000 2.346 37 L HA 0.659 4.999 4.340 -0.001 0.000 0.276 37 L C -0.806 175.930 176.870 -0.223 0.000 1.006 37 L CA -0.517 54.197 54.840 -0.211 0.000 0.817 37 L CB 2.014 44.035 42.059 -0.063 0.000 1.272 37 L HN 0.385 nan 8.230 nan 0.000 0.421 38 L N 2.536 123.568 121.223 -0.320 0.000 2.346 38 L HA 0.581 4.920 4.340 -0.001 0.000 0.274 38 L C -0.543 176.307 176.870 -0.033 0.000 1.007 38 L CA -0.570 54.109 54.840 -0.268 0.000 0.818 38 L CB 2.306 44.084 42.059 -0.468 0.000 1.284 38 L HN 0.620 nan 8.230 nan 0.000 0.424 39 E N 0.616 120.821 120.200 0.008 0.000 2.312 39 E HA 0.805 5.154 4.350 -0.001 0.000 0.267 39 E C -0.408 176.192 176.600 0.000 0.000 0.894 39 E CA -0.584 55.860 56.400 0.074 0.000 0.773 39 E CB 2.958 32.736 29.700 0.130 0.000 1.241 39 E HN 0.773 nan 8.360 nan 0.000 0.432 40 G N 0.893 109.702 108.800 0.014 0.000 2.399 40 G HA2 0.002 3.961 3.960 -0.001 0.000 0.256 40 G HA3 0.002 3.961 3.960 -0.001 0.000 0.256 40 G C -1.339 173.570 174.900 0.015 0.000 1.236 40 G CA -0.893 44.149 45.100 -0.097 0.000 0.914 40 G HN 0.432 nan 8.290 nan 0.000 0.482 41 E N 1.081 121.277 120.200 -0.007 0.000 1.802 41 E HA 0.349 4.698 4.350 -0.001 0.000 0.265 41 E C 0.656 177.345 176.600 0.149 0.000 1.168 41 E CA 0.118 56.588 56.400 0.116 0.000 1.033 41 E CB -0.129 29.665 29.700 0.156 0.000 1.095 41 E HN 0.499 nan 8.360 nan 0.000 0.436 42 I N -1.731 118.914 120.570 0.126 0.000 4.390 42 I HA 0.176 4.345 4.170 -0.001 0.000 0.334 42 I C 0.652 176.868 176.117 0.165 0.000 1.379 42 I CA -0.361 61.013 61.300 0.124 0.000 1.197 42 I CB 0.545 38.605 38.000 0.099 0.000 1.396 42 I HN -0.044 nan 8.210 nan 0.000 0.511 43 E N 1.973 122.265 120.200 0.153 0.000 2.171 43 E HA -0.189 4.160 4.350 -0.001 0.000 0.197 43 E C 2.121 178.825 176.600 0.173 0.000 0.997 43 E CA 2.394 58.901 56.400 0.179 0.000 0.810 43 E CB -1.189 28.559 29.700 0.080 0.000 0.738 43 E HN 0.699 nan 8.360 nan 0.000 0.467 44 T N -0.618 113.990 114.554 0.089 0.000 2.803 44 T HA -0.227 4.123 4.350 -0.001 0.000 0.269 44 T C 2.020 176.720 174.700 -0.000 0.000 1.052 44 T CA 1.571 63.694 62.100 0.040 0.000 1.136 44 T CB -0.666 68.209 68.868 0.013 0.000 0.864 44 T HN 0.321 nan 8.240 nan 0.000 0.467 45 S N 0.845 116.517 115.700 -0.047 0.000 2.399 45 S HA -0.139 4.330 4.470 -0.001 0.000 0.231 45 S C 1.825 176.256 174.600 -0.281 0.000 1.022 45 S CA 0.702 58.780 58.200 -0.205 0.000 0.983 45 S CB -0.897 62.093 63.200 -0.350 0.000 0.803 45 S HN 0.629 nan 8.310 nan 0.000 0.480 46 Y N 2.703 122.965 120.300 -0.064 0.000 2.201 46 Y HA 0.015 4.564 4.550 -0.001 0.000 0.292 46 Y C 3.392 179.272 175.900 -0.034 0.000 1.119 46 Y CA 1.422 59.493 58.100 -0.048 0.000 1.127 46 Y CB -1.030 37.406 38.460 -0.040 0.000 1.019 46 Y HN 0.503 nan 8.280 nan 0.000 0.514 47 T N -2.246 112.390 114.554 0.137 0.000 2.851 47 T HA -0.044 4.306 4.350 -0.001 0.000 0.262 47 T C 1.439 176.157 174.700 0.029 0.000 1.043 47 T CA 1.083 63.227 62.100 0.072 0.000 1.140 47 T CB -0.033 68.871 68.868 0.060 0.000 0.872 47 T HN -0.042 nan 8.240 nan 0.000 0.446 48 K N 0.828 121.236 120.400 0.012 0.000 2.374 48 K HA 0.637 4.956 4.320 -0.001 0.000 0.202 48 K C 0.948 177.533 176.600 -0.026 0.000 1.040 48 K CA 0.429 56.712 56.287 -0.005 0.000 1.085 48 K CB 0.424 32.922 32.500 -0.004 0.000 0.873 48 K HN 0.530 nan 8.250 nan 0.000 0.539 49 A N 2.101 124.893 122.820 -0.046 0.000 2.846 49 A HA -0.198 4.122 4.320 -0.001 0.000 0.287 49 A C -0.260 177.280 177.584 -0.074 0.000 1.469 49 A CA 0.916 52.909 52.037 -0.073 0.000 0.757 49 A CB -2.209 16.758 19.000 -0.056 0.000 1.033 49 A HN 0.290 nan 8.150 nan 0.000 0.516 50 D N 0.002 120.357 120.400 -0.074 0.000 2.411 50 D HA 0.429 5.069 4.640 -0.001 0.000 0.225 50 D C 0.972 177.216 176.300 -0.093 0.000 1.156 50 D CA -0.368 53.591 54.000 -0.068 0.000 0.874 50 D CB 0.202 40.974 40.800 -0.047 0.000 1.034 50 D HN 0.243 nan 8.370 nan 0.000 0.502 51 N N 1.399 120.046 118.700 -0.089 0.000 2.515 51 N HA -0.113 4.627 4.740 -0.001 0.000 0.185 51 N C 1.575 177.043 175.510 -0.071 0.000 1.109 51 N CA 0.289 53.282 53.050 -0.096 0.000 0.903 51 N CB 0.160 38.599 38.487 -0.080 0.000 0.969 51 N HN 0.476 nan 8.380 nan 0.000 0.450 52 S N -0.231 115.432 115.700 -0.062 0.000 2.447 52 S HA -0.086 4.383 4.470 -0.001 0.000 0.233 52 S C 1.891 176.443 174.600 -0.079 0.000 1.006 52 S CA 0.978 59.144 58.200 -0.058 0.000 0.957 52 S CB -0.520 62.646 63.200 -0.056 0.000 0.773 52 S HN 0.154 nan 8.310 nan 0.000 0.507 53 V N -1.373 118.494 119.914 -0.079 0.000 3.406 53 V HA 0.405 4.524 4.120 -0.001 0.000 0.263 53 V C 0.588 176.748 176.094 0.109 0.000 1.172 53 V CA -0.334 61.928 62.300 -0.062 0.000 1.140 53 V CB -0.847 30.975 31.823 -0.002 0.000 0.784 53 V HN 0.347 nan 8.190 nan 0.000 0.467 54 I N 2.482 123.046 120.570 -0.010 0.000 2.337 54 I HA 0.244 4.414 4.170 -0.001 0.000 0.291 54 I C 0.121 176.263 176.117 0.043 0.000 1.046 54 I CA -0.416 60.863 61.300 -0.034 0.000 1.324 54 I CB 0.957 38.862 38.000 -0.159 0.000 1.409 54 I HN -0.017 nan 8.210 nan 0.000 0.494 55 V N 6.911 126.879 119.914 0.090 0.000 2.439 55 V HA 0.228 4.348 4.120 -0.001 0.000 0.271 55 V C 1.078 177.239 176.094 0.111 0.000 1.040 55 V CA -0.745 61.556 62.300 0.002 0.000 1.002 55 V CB 0.660 32.352 31.823 -0.220 0.000 1.000 55 V HN 0.868 nan 8.190 nan 0.000 0.477 56 A N 4.357 127.223 122.820 0.076 0.000 2.540 56 A HA 0.258 4.577 4.320 -0.001 0.000 0.239 56 A C 1.740 179.371 177.584 0.078 0.000 1.061 56 A CA 0.467 52.555 52.037 0.085 0.000 0.758 56 A CB 0.097 19.129 19.000 0.053 0.000 0.991 56 A HN 1.143 nan 8.150 nan 0.000 0.502 57 T N -0.062 114.544 114.554 0.087 0.000 2.737 57 T HA -0.260 4.090 4.350 -0.001 0.000 0.269 57 T C 1.270 175.973 174.700 0.005 0.000 1.040 57 T CA 2.141 64.252 62.100 0.018 0.000 1.142 57 T CB -0.555 68.327 68.868 0.025 0.000 0.861 57 T HN 0.752 nan 8.240 nan 0.000 0.456 58 D N 1.222 121.639 120.400 0.028 0.000 2.123 58 D HA -0.102 4.538 4.640 -0.001 0.000 0.196 58 D C 2.204 178.531 176.300 0.044 0.000 0.992 58 D CA 1.455 55.475 54.000 0.034 0.000 0.833 58 D CB -0.306 40.519 40.800 0.042 0.000 0.954 58 D HN 0.472 nan 8.370 nan 0.000 0.455 59 S N -0.605 115.130 115.700 0.058 0.000 2.402 59 S HA -0.063 4.406 4.470 -0.001 0.000 0.229 59 S C 2.032 176.697 174.600 0.109 0.000 1.021 59 S CA 0.443 58.695 58.200 0.087 0.000 0.974 59 S CB -0.188 63.075 63.200 0.104 0.000 0.800 59 S HN 0.338 nan 8.310 nan 0.000 0.484 60 I N 1.695 122.312 120.570 0.078 0.000 2.252 60 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 60 I C 2.528 178.661 176.117 0.028 0.000 1.102 60 I CA 1.129 62.490 61.300 0.102 0.000 1.385 60 I CB -0.230 37.697 38.000 -0.121 0.000 1.064 60 I HN 0.237 nan 8.210 nan 0.000 0.414 61 K N 1.152 121.521 120.400 -0.052 0.000 2.009 61 K HA -0.237 4.083 4.320 -0.001 0.000 0.210 61 K C 1.925 178.394 176.600 -0.218 0.000 1.049 61 K CA 1.947 58.128 56.287 -0.176 0.000 0.929 61 K CB -0.121 32.307 32.500 -0.119 0.000 0.714 61 K HN 0.266 nan 8.250 nan 0.000 0.440 62 N N 0.353 119.047 118.700 -0.009 0.000 2.149 62 N HA -0.131 4.608 4.740 -0.001 0.000 0.188 62 N C 1.718 177.260 175.510 0.054 0.000 1.019 62 N CA 1.869 54.980 53.050 0.102 0.000 0.857 62 N CB -0.806 37.752 38.487 0.117 0.000 0.997 62 N HN 0.300 nan 8.380 nan 0.000 0.426 63 T N 1.810 116.375 114.554 0.017 0.000 2.788 63 T HA -0.000 4.349 4.350 -0.001 0.000 0.268 63 T C 2.126 176.786 174.700 -0.067 0.000 1.044 63 T CA 0.625 62.690 62.100 -0.057 0.000 1.139 63 T CB -0.181 68.651 68.868 -0.061 0.000 0.867 63 T HN 0.193 nan 8.240 nan 0.000 0.454 64 I N 0.031 120.567 120.570 -0.056 0.000 2.127 64 I HA -0.227 3.943 4.170 -0.001 0.000 0.241 64 I C 2.257 178.429 176.117 0.091 0.000 1.075 64 I CA 1.546 62.828 61.300 -0.030 0.000 1.334 64 I CB -0.467 37.435 38.000 -0.164 0.000 1.040 64 I HN 0.193 nan 8.210 nan 0.000 0.405 65 Y N 0.662 121.013 120.300 0.085 0.000 2.128 65 Y HA -0.219 4.331 4.550 -0.001 0.000 0.284 65 Y C 2.437 178.361 175.900 0.040 0.000 1.154 65 Y CA 1.137 59.275 58.100 0.063 0.000 1.149 65 Y CB -1.023 37.465 38.460 0.047 0.000 0.976 65 Y HN 0.107 nan 8.280 nan 0.000 0.505 66 I N -0.703 119.974 120.570 0.178 0.000 2.226 66 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 66 I C 2.137 178.282 176.117 0.046 0.000 1.100 66 I CA 1.854 63.199 61.300 0.074 0.000 1.374 66 I CB -0.608 37.399 38.000 0.012 0.000 1.057 66 I HN 0.172 nan 8.210 nan 0.000 0.413 67 T N 0.472 115.049 114.554 0.037 0.000 2.821 67 T HA -0.072 4.277 4.350 -0.001 0.000 0.267 67 T C 2.045 176.892 174.700 0.246 0.000 1.046 67 T CA 1.199 63.344 62.100 0.075 0.000 1.139 67 T CB -0.279 68.581 68.868 -0.013 0.000 0.871 67 T HN 0.454 nan 8.240 nan 0.000 0.454 68 A N 1.743 124.719 122.820 0.259 0.000 1.930 68 A HA -0.068 4.252 4.320 -0.001 0.000 0.217 68 A C 2.201 179.781 177.584 -0.007 0.000 1.175 68 A CA 1.812 53.874 52.037 0.043 0.000 0.627 68 A CB -0.441 18.562 19.000 0.004 0.000 0.815 68 A HN 0.359 nan 8.150 nan 0.000 0.443 69 K N 0.211 120.638 120.400 0.045 0.000 2.097 69 K HA -0.080 4.240 4.320 -0.001 0.000 0.205 69 K C 1.843 178.448 176.600 0.008 0.000 1.050 69 K CA 1.813 58.111 56.287 0.018 0.000 0.938 69 K CB -0.264 32.255 32.500 0.032 0.000 0.718 69 K HN 0.592 nan 8.250 nan 0.000 0.442 70 Q N -0.175 119.638 119.800 0.021 0.000 2.392 70 Q HA 0.139 4.479 4.340 -0.001 0.000 0.203 70 Q C -0.326 175.683 176.000 0.014 0.000 0.917 70 Q CA 0.092 55.903 55.803 0.012 0.000 0.939 70 Q CB 0.447 29.189 28.738 0.007 0.000 1.063 70 Q HN 0.243 nan 8.270 nan 0.000 0.516 71 N N 0.534 119.249 118.700 0.025 0.000 2.455 71 N HA 0.383 5.122 4.740 -0.001 0.000 0.278 71 N C -2.898 172.588 175.510 -0.039 0.000 1.291 71 N CA -1.574 51.493 53.050 0.028 0.000 0.780 71 N CB 1.835 40.391 38.487 0.115 0.000 1.520 71 N HN -0.222 nan 8.380 nan 0.000 0.486 72 P HA 0.065 nan 4.420 nan 0.000 0.271 72 P C 0.877 178.037 177.300 -0.234 0.000 1.218 72 P CA -0.251 62.750 63.100 -0.164 0.000 0.780 72 P CB 0.664 32.290 31.700 -0.123 0.000 0.901 73 V N -1.010 118.612 119.914 -0.487 0.000 3.578 73 V HA 0.225 4.344 4.120 -0.001 0.000 0.290 73 V C 0.593 176.401 176.094 -0.477 0.000 1.376 73 V CA 0.429 62.275 62.300 -0.758 0.000 1.083 73 V CB -0.212 31.065 31.823 -0.910 0.000 0.911 73 V HN 0.553 nan 8.190 nan 0.000 0.433 74 T N 2.337 116.641 114.554 -0.417 0.000 2.893 74 T HA 0.603 4.953 4.350 -0.001 0.000 0.293 74 T C -2.960 171.652 174.700 -0.146 0.000 1.027 74 T CA -1.499 60.425 62.100 -0.293 0.000 0.988 74 T CB 2.123 70.739 68.868 -0.421 0.000 1.043 74 T HN 0.276 nan 8.240 nan 0.000 0.461 75 P HA 0.281 nan 4.420 nan 0.000 0.272 75 P C -2.158 175.088 177.300 -0.089 0.000 1.230 75 P CA -1.380 61.692 63.100 -0.047 0.000 0.788 75 P CB 0.401 32.143 31.700 0.070 0.000 0.949 76 P HA -0.149 nan 4.420 nan 0.000 0.220 76 P C 1.123 178.342 177.300 -0.135 0.000 1.148 76 P CA 1.418 64.478 63.100 -0.067 0.000 0.803 76 P CB 0.163 31.814 31.700 -0.082 0.000 0.782 77 E N -0.318 119.692 120.200 -0.317 0.000 2.118 77 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 77 E C 1.959 178.289 176.600 -0.449 0.000 0.992 77 E CA 0.764 56.823 56.400 -0.568 0.000 0.804 77 E CB -1.020 27.860 29.700 -1.367 0.000 0.741 77 E HN 0.125 nan 8.360 nan 0.000 0.458 78 L N -0.148 120.893 121.223 -0.302 0.000 1.994 78 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 78 L C 2.005 178.831 176.870 -0.074 0.000 1.071 78 L CA 1.672 56.428 54.840 -0.141 0.000 0.745 78 L CB -0.773 41.261 42.059 -0.040 0.000 0.892 78 L HN 0.137 nan 8.230 nan 0.000 0.431 79 F N 0.580 120.431 119.950 -0.165 0.000 2.095 79 F HA -0.077 4.449 4.527 -0.001 0.000 0.298 79 F C 2.207 177.942 175.800 -0.108 0.000 1.104 79 F CA 1.728 59.649 58.000 -0.130 0.000 1.232 79 F CB -1.021 37.898 39.000 -0.136 0.000 0.987 79 F HN 0.158 nan 8.300 nan 0.000 0.475 80 G N -1.309 107.334 108.800 -0.262 0.000 2.422 80 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 80 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 80 G C 1.806 176.557 174.900 -0.248 0.000 1.140 80 G CA 0.887 45.804 45.100 -0.304 0.000 0.775 80 G HN 0.429 nan 8.290 nan 0.000 0.545 81 S N 0.408 115.983 115.700 -0.208 0.000 2.355 81 S HA 0.001 4.470 4.470 -0.001 0.000 0.222 81 S C 2.264 176.782 174.600 -0.137 0.000 1.031 81 S CA 0.626 58.734 58.200 -0.152 0.000 0.993 81 S CB -0.209 62.895 63.200 -0.161 0.000 0.859 81 S HN 0.361 nan 8.310 nan 0.000 0.453 82 I N 1.051 121.524 120.570 -0.161 0.000 2.208 82 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 82 I C 2.283 178.305 176.117 -0.158 0.000 1.097 82 I CA 0.998 62.217 61.300 -0.135 0.000 1.363 82 I CB -0.234 37.699 38.000 -0.111 0.000 1.051 82 I HN 0.238 nan 8.210 nan 0.000 0.413 83 L N 0.589 121.640 121.223 -0.286 0.000 2.131 83 L HA 0.029 4.369 4.340 -0.001 0.000 0.206 83 L C 2.275 179.174 176.870 0.047 0.000 1.087 83 L CA 1.926 56.627 54.840 -0.232 0.000 0.767 83 L CB -0.809 40.946 42.059 -0.508 0.000 0.917 83 L HN 0.131 nan 8.230 nan 0.000 0.441 84 G N -2.092 106.706 108.800 -0.003 0.000 2.430 84 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.216 84 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.216 84 G C 1.438 176.392 174.900 0.090 0.000 1.146 84 G CA 0.927 46.070 45.100 0.072 0.000 0.793 84 G HN 0.372 nan 8.290 nan 0.000 0.537 85 T N 0.075 114.641 114.554 0.020 0.000 2.746 85 T HA -0.139 4.211 4.350 -0.001 0.000 0.267 85 T C 2.014 176.711 174.700 -0.005 0.000 1.039 85 T CA 1.641 63.742 62.100 0.003 0.000 1.142 85 T CB -0.331 68.523 68.868 -0.024 0.000 0.866 85 T HN 0.604 nan 8.240 nan 0.000 0.444 86 H N 0.300 119.305 119.070 -0.109 0.000 2.319 86 H HA -0.128 4.427 4.556 -0.001 0.000 0.297 86 H C 1.826 177.020 175.328 -0.224 0.000 1.097 86 H CA 1.904 57.818 56.048 -0.223 0.000 1.285 86 H CB -0.530 29.007 29.762 -0.374 0.000 1.368 86 H HN 0.360 nan 8.280 nan 0.000 0.495 87 F N 0.491 120.444 119.950 0.006 0.000 2.134 87 F HA -0.122 4.405 4.527 -0.001 0.000 0.299 87 F C 2.609 178.409 175.800 0.000 0.000 1.097 87 F CA 1.550 59.586 58.000 0.060 0.000 1.264 87 F CB -0.390 38.664 39.000 0.090 0.000 1.001 87 F HN 0.390 nan 8.300 nan 0.000 0.479 88 I N -2.426 118.216 120.570 0.119 0.000 2.876 88 I HA -0.029 4.140 4.170 -0.001 0.000 0.264 88 I C 1.584 177.696 176.117 -0.009 0.000 1.204 88 I CA 1.290 62.629 61.300 0.064 0.000 1.485 88 I CB -0.493 37.539 38.000 0.054 0.000 1.103 88 I HN 0.100 nan 8.210 nan 0.000 0.446 89 E N 1.331 121.474 120.200 -0.095 0.000 2.442 89 E HA -0.109 4.240 4.350 -0.001 0.000 0.195 89 E C 1.636 178.081 176.600 -0.259 0.000 1.030 89 E CA 0.374 56.687 56.400 -0.144 0.000 0.869 89 E CB 0.334 29.946 29.700 -0.147 0.000 0.857 89 E HN 0.488 nan 8.360 nan 0.000 0.505 90 K N -0.407 119.739 120.400 -0.424 0.000 2.365 90 K HA 0.051 4.371 4.320 -0.001 0.000 0.195 90 K C -0.514 175.623 176.600 -0.771 0.000 1.079 90 K CA 0.273 56.145 56.287 -0.691 0.000 0.979 90 K CB 0.515 32.342 32.500 -1.121 0.000 0.929 90 K HN -0.108 nan 8.250 nan 0.000 0.523 91 Y N 1.345 121.607 120.300 -0.063 0.000 2.328 91 Y HA 0.362 4.912 4.550 -0.001 0.000 0.333 91 Y C 0.467 176.388 175.900 0.036 0.000 0.958 91 Y CA -1.233 56.885 58.100 0.030 0.000 1.167 91 Y CB 1.448 39.912 38.460 0.007 0.000 1.151 91 Y HN -0.042 nan 8.280 nan 0.000 0.470 92 N N 1.223 120.066 118.700 0.237 0.000 2.166 92 N HA -0.181 4.559 4.740 -0.001 0.000 0.186 92 N C 1.562 177.201 175.510 0.215 0.000 1.019 92 N CA 1.438 54.605 53.050 0.195 0.000 0.856 92 N CB -0.141 38.442 38.487 0.160 0.000 0.993 92 N HN 0.777 nan 8.380 nan 0.000 0.426 93 H N -0.515 118.561 119.070 0.009 0.000 2.539 93 H HA 0.154 4.710 4.556 -0.001 0.000 0.267 93 H C 0.143 175.201 175.328 -0.450 0.000 0.982 93 H CA -0.134 55.814 56.048 -0.167 0.000 1.146 93 H CB 0.001 29.729 29.762 -0.057 0.000 1.382 93 H HN -0.003 nan 8.280 nan 0.000 0.577 94 I N 3.196 123.442 120.570 -0.540 0.000 2.304 94 I HA 0.052 4.221 4.170 -0.001 0.000 0.291 94 I C 0.535 176.479 176.117 -0.288 0.000 1.018 94 I CA -0.433 60.596 61.300 -0.452 0.000 1.260 94 I CB 0.992 38.861 38.000 -0.219 0.000 1.390 94 I HN 0.247 nan 8.210 nan 0.000 0.475 95 H N 4.630 123.690 119.070 -0.016 0.000 2.654 95 H HA 0.469 5.025 4.556 -0.001 0.000 0.264 95 H C 0.497 175.810 175.328 -0.025 0.000 0.954 95 H CA 0.109 56.156 56.048 -0.002 0.000 1.199 95 H CB 0.945 30.718 29.762 0.018 0.000 1.446 95 H HN 0.615 nan 8.280 nan 0.000 0.516 96 A N 0.483 123.314 122.820 0.017 0.000 2.520 96 A HA 0.741 5.060 4.320 -0.001 0.000 0.298 96 A C -1.109 176.314 177.584 -0.269 0.000 1.051 96 A CA -0.168 51.799 52.037 -0.116 0.000 0.690 96 A CB 1.427 20.388 19.000 -0.065 0.000 1.281 96 A HN 0.212 nan 8.150 nan 0.000 0.402 97 A N 2.099 124.681 122.820 -0.397 0.000 2.330 97 A HA 0.729 5.049 4.320 -0.001 0.000 0.313 97 A C -1.021 176.206 177.584 -0.595 0.000 1.124 97 A CA -0.533 51.270 52.037 -0.390 0.000 0.774 97 A CB 0.638 19.548 19.000 -0.149 0.000 1.198 97 A HN 0.808 nan 8.150 nan 0.000 0.465 98 H N 2.327 121.325 119.070 -0.120 0.000 2.638 98 H HA 0.403 4.958 4.556 -0.001 0.000 0.303 98 H C -0.995 174.259 175.328 -0.124 0.000 1.034 98 H CA -0.346 55.642 56.048 -0.101 0.000 1.225 98 H CB 1.316 31.025 29.762 -0.089 0.000 1.394 98 H HN 0.314 nan 8.280 nan 0.000 0.477 99 V N 4.145 124.034 119.914 -0.042 0.000 2.347 99 V HA 0.133 4.252 4.120 -0.001 0.000 0.280 99 V C 0.307 176.368 176.094 -0.055 0.000 1.021 99 V CA -0.777 61.477 62.300 -0.076 0.000 0.847 99 V CB 1.439 33.193 31.823 -0.115 0.000 0.990 99 V HN 0.630 nan 8.190 nan 0.000 0.444 100 N N 4.552 123.221 118.700 -0.052 0.000 2.392 100 N HA 0.680 5.420 4.740 -0.001 0.000 0.283 100 N C -1.149 174.336 175.510 -0.042 0.000 1.003 100 N CA -0.383 52.638 53.050 -0.048 0.000 0.892 100 N CB 1.141 39.602 38.487 -0.043 0.000 1.193 100 N HN 0.626 nan 8.380 nan 0.000 0.487 101 I N 2.523 123.064 120.570 -0.048 0.000 2.545 101 I HA 0.395 4.565 4.170 -0.001 0.000 0.292 101 I C -0.832 175.239 176.117 -0.077 0.000 1.040 101 I CA -1.178 60.101 61.300 -0.034 0.000 1.068 101 I CB 2.111 40.111 38.000 0.001 0.000 1.251 101 I HN 0.120 nan 8.210 nan 0.000 0.424 102 V N 4.607 124.459 119.914 -0.103 0.000 2.409 102 V HA 0.294 4.414 4.120 -0.001 0.000 0.291 102 V C -0.318 175.562 176.094 -0.358 0.000 1.020 102 V CA -0.529 61.645 62.300 -0.210 0.000 0.848 102 V CB 1.535 33.236 31.823 -0.205 0.000 0.990 102 V HN 0.816 nan 8.190 nan 0.000 0.430 103 C N 4.709 123.813 119.300 -0.326 0.000 2.307 103 C HA 0.540 5.000 4.460 -0.001 0.000 0.340 103 C C 0.385 175.124 174.990 -0.418 0.000 1.275 103 C CA -0.722 58.107 59.018 -0.314 0.000 1.811 103 C CB -0.685 26.939 27.740 -0.192 0.000 2.372 103 C HN 0.871 nan 8.230 nan 0.000 0.531 104 H N 0.798 119.821 119.070 -0.078 0.000 2.467 104 H HA 0.438 4.993 4.556 -0.001 0.000 0.331 104 H C 0.115 175.301 175.328 -0.237 0.000 1.120 104 H CA -0.318 55.628 56.048 -0.170 0.000 1.270 104 H CB 0.716 30.352 29.762 -0.209 0.000 1.466 104 H HN 0.508 nan 8.280 nan 0.000 0.504 105 R N 2.115 122.511 120.500 -0.174 0.000 2.298 105 R HA 0.106 4.445 4.340 -0.001 0.000 0.310 105 R C -1.000 175.091 176.300 -0.347 0.000 1.068 105 R CA -0.010 55.989 56.100 -0.168 0.000 0.957 105 R CB 0.619 30.871 30.300 -0.079 0.000 1.003 105 R HN 0.623 nan 8.270 nan 0.000 0.454 106 W N 2.361 123.668 121.300 0.013 0.000 2.485 106 W HA 0.216 4.876 4.660 -0.001 0.000 0.297 106 W C -0.464 176.119 176.519 0.107 0.000 0.999 106 W CA -0.641 56.719 57.345 0.026 0.000 1.512 106 W CB 1.933 31.292 29.460 -0.168 0.000 1.322 106 W HN 0.392 nan 8.180 nan 0.000 0.419 107 T N 3.245 118.039 114.554 0.400 0.000 2.845 107 T HA 0.237 4.587 4.350 -0.001 0.000 0.288 107 T C 0.320 175.254 174.700 0.391 0.000 0.980 107 T CA -0.627 61.666 62.100 0.321 0.000 1.071 107 T CB 0.879 69.862 68.868 0.192 0.000 0.941 107 T HN 0.257 nan 8.240 nan 0.000 0.487 108 R N 3.320 124.015 120.500 0.326 0.000 2.570 108 R HA 0.147 4.487 4.340 -0.001 0.000 0.277 108 R C 0.085 176.384 176.300 -0.002 0.000 1.039 108 R CA 0.031 56.180 56.100 0.081 0.000 1.065 108 R CB 0.248 30.588 30.300 0.066 0.000 0.964 108 R HN 0.616 nan 8.270 nan 0.000 0.428 109 M N 3.111 122.641 119.600 -0.117 0.000 2.233 109 M HA 0.064 4.544 4.480 -0.001 0.000 0.350 109 M C -0.389 175.893 176.300 -0.029 0.000 1.176 109 M CA 0.321 55.584 55.300 -0.060 0.000 1.150 109 M CB 0.981 33.506 32.600 -0.126 0.000 1.530 109 M HN 0.458 nan 8.290 nan 0.000 0.459 110 D N 4.224 124.622 120.400 -0.004 0.000 2.329 110 D HA 0.349 4.988 4.640 -0.001 0.000 0.232 110 D C -0.718 175.584 176.300 0.003 0.000 1.088 110 D CA -0.059 53.943 54.000 0.005 0.000 0.835 110 D CB 1.320 42.128 40.800 0.012 0.000 1.078 110 D HN 0.311 nan 8.370 nan 0.000 0.495 111 I N 2.258 122.836 120.570 0.013 0.000 2.362 111 I HA 0.093 4.262 4.170 -0.001 0.000 0.289 111 I C 0.240 176.365 176.117 0.013 0.000 0.994 111 I CA -0.353 60.955 61.300 0.013 0.000 1.158 111 I CB 1.437 39.460 38.000 0.039 0.000 1.315 111 I HN 0.312 nan 8.210 nan 0.000 0.451 112 D N 5.322 125.726 120.400 0.007 0.000 2.800 112 D HA -0.173 4.467 4.640 -0.001 0.000 0.232 112 D C 1.258 177.561 176.300 0.003 0.000 1.137 112 D CA 1.595 55.598 54.000 0.005 0.000 0.718 112 D CB -0.878 39.925 40.800 0.005 0.000 1.084 112 D HN 1.137 nan 8.370 nan 0.000 0.432 113 G N -0.886 107.917 108.800 0.005 0.000 2.205 113 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.261 113 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.261 113 G C 0.197 175.098 174.900 0.002 0.000 0.980 113 G CA 0.850 45.952 45.100 0.005 0.000 0.632 113 G HN 0.594 nan 8.290 nan 0.000 0.533 114 K N 0.487 120.885 120.400 -0.002 0.000 2.267 114 K HA 0.628 4.948 4.320 -0.001 0.000 0.246 114 K C -3.184 173.408 176.600 -0.014 0.000 0.954 114 K CA -2.386 53.895 56.287 -0.011 0.000 0.824 114 K CB 2.932 35.417 32.500 -0.024 0.000 1.167 114 K HN 0.082 nan 8.250 nan 0.000 0.431 115 P HA 0.008 nan 4.420 nan 0.000 0.276 115 P C -0.537 176.720 177.300 -0.070 0.000 1.243 115 P CA 0.116 63.200 63.100 -0.027 0.000 0.768 115 P CB 0.367 32.058 31.700 -0.016 0.000 0.856 116 H N 6.328 125.296 119.070 -0.170 0.000 2.683 116 H HA 0.094 4.650 4.556 -0.001 0.000 0.339 116 H C -1.242 173.906 175.328 -0.300 0.000 1.081 116 H CA -1.369 54.525 56.048 -0.255 0.000 1.432 116 H CB 1.156 30.726 29.762 -0.319 0.000 1.462 116 H HN 0.280 nan 8.280 nan 0.000 0.557 117 P HA -0.077 nan 4.420 nan 0.000 0.226 117 P C 0.380 177.643 177.300 -0.062 0.000 1.153 117 P CA 1.392 64.342 63.100 -0.251 0.000 0.777 117 P CB 0.308 31.876 31.700 -0.221 0.000 0.794 118 H N -3.743 115.352 119.070 0.042 0.000 3.334 118 H HA 0.389 4.944 4.556 -0.001 0.000 0.256 118 H C -0.813 174.381 175.328 -0.224 0.000 1.162 118 H CA -0.358 55.697 56.048 0.012 0.000 1.030 118 H CB -0.043 29.791 29.762 0.120 0.000 2.151 118 H HN -0.161 nan 8.280 nan 0.000 0.742 119 S N 1.077 116.426 115.700 -0.584 0.000 2.482 119 S HA 0.662 5.131 4.470 -0.001 0.000 0.303 119 S C -0.929 173.123 174.600 -0.913 0.000 1.091 119 S CA -0.503 57.351 58.200 -0.577 0.000 1.057 119 S CB 1.560 64.455 63.200 -0.508 0.000 1.031 119 S HN 0.235 nan 8.310 nan 0.000 0.485 120 F N 1.015 120.964 119.950 -0.003 0.000 2.613 120 F HA 0.675 5.202 4.527 -0.001 0.000 0.314 120 F C -0.262 175.678 175.800 0.233 0.000 1.075 120 F CA -1.011 57.060 58.000 0.118 0.000 0.945 120 F CB 1.368 40.451 39.000 0.138 0.000 1.310 120 F HN 0.453 nan 8.300 nan 0.000 0.467 121 I N 1.215 122.086 120.570 0.501 0.000 2.730 121 I HA 0.531 4.700 4.170 -0.001 0.000 0.298 121 I C -0.857 175.481 176.117 0.368 0.000 1.089 121 I CA -1.143 60.412 61.300 0.424 0.000 1.041 121 I CB 1.900 40.024 38.000 0.207 0.000 1.235 121 I HN 0.655 nan 8.210 nan 0.000 0.423 122 R N 4.904 125.510 120.500 0.177 0.000 2.419 122 R HA 0.140 4.479 4.340 -0.001 0.000 0.305 122 R C 0.394 176.668 176.300 -0.043 0.000 1.242 122 R CA -0.127 55.870 56.100 -0.172 0.000 1.105 122 R CB -0.060 29.993 30.300 -0.412 0.000 1.116 122 R HN 0.654 nan 8.270 nan 0.000 0.523 123 D N 0.798 121.200 120.400 0.003 0.000 2.355 123 D HA -0.008 4.631 4.640 -0.001 0.000 0.218 123 D C -0.235 176.074 176.300 0.014 0.000 1.004 123 D CA 0.103 54.121 54.000 0.031 0.000 0.880 123 D CB 0.318 41.156 40.800 0.063 0.000 0.911 123 D HN 0.307 nan 8.370 nan 0.000 0.528 124 S N -1.100 114.593 115.700 -0.013 0.000 2.587 124 S HA 0.247 4.717 4.470 -0.001 0.000 0.269 124 S C -0.851 173.730 174.600 -0.032 0.000 1.154 124 S CA -0.516 57.679 58.200 -0.008 0.000 0.824 124 S CB 1.679 64.891 63.200 0.020 0.000 1.118 124 S HN -0.172 nan 8.310 nan 0.000 0.462 125 E N 1.483 121.672 120.200 -0.018 0.000 2.479 125 E HA 0.199 4.549 4.350 -0.001 0.000 0.193 125 E C 0.319 176.922 176.600 0.005 0.000 1.049 125 E CA 0.064 56.455 56.400 -0.014 0.000 0.870 125 E CB 0.144 29.838 29.700 -0.010 0.000 0.944 125 E HN 0.610 nan 8.360 nan 0.000 0.492 126 E N 1.330 121.540 120.200 0.016 0.000 2.414 126 E HA -0.026 4.323 4.350 -0.001 0.000 0.263 126 E C -0.419 176.203 176.600 0.035 0.000 1.000 126 E CA 0.180 56.604 56.400 0.040 0.000 0.914 126 E CB 0.437 30.181 29.700 0.073 0.000 0.948 126 E HN -0.205 nan 8.360 nan 0.000 0.444 127 K N 3.652 124.072 120.400 0.033 0.000 2.281 127 K HA 0.398 4.717 4.320 -0.001 0.000 0.242 127 K C -0.508 176.114 176.600 0.036 0.000 0.971 127 K CA -0.868 55.410 56.287 -0.016 0.000 0.834 127 K CB 1.803 34.267 32.500 -0.062 0.000 1.181 127 K HN 0.515 nan 8.250 nan 0.000 0.435 128 R N 1.678 122.155 120.500 -0.040 0.000 2.437 128 R HA 0.339 4.678 4.340 -0.001 0.000 0.310 128 R C -1.013 175.228 176.300 -0.100 0.000 0.955 128 R CA -0.257 55.827 56.100 -0.027 0.000 0.851 128 R CB 0.668 30.826 30.300 -0.237 0.000 1.161 128 R HN 0.717 nan 8.270 nan 0.000 0.446 129 N N 1.648 120.295 118.700 -0.088 0.000 2.469 129 N HA 0.596 5.335 4.740 -0.001 0.000 0.286 129 N C -1.513 173.913 175.510 -0.141 0.000 1.275 129 N CA -0.882 52.096 53.050 -0.119 0.000 0.790 129 N CB 2.512 40.932 38.487 -0.112 0.000 1.446 129 N HN 0.350 nan 8.380 nan 0.000 0.501 130 V N -2.432 117.407 119.914 -0.126 0.000 3.012 130 V HA 0.556 4.676 4.120 -0.001 0.000 0.307 130 V C -1.550 174.483 176.094 -0.101 0.000 1.166 130 V CA -0.747 61.475 62.300 -0.131 0.000 0.974 130 V CB 1.930 33.670 31.823 -0.138 0.000 1.040 130 V HN 0.740 nan 8.190 nan 0.000 0.428 131 Q N 2.173 121.920 119.800 -0.087 0.000 2.327 131 Q HA 0.736 5.076 4.340 -0.001 0.000 0.270 131 Q C -1.953 174.028 176.000 -0.031 0.000 1.022 131 Q CA -0.591 55.180 55.803 -0.053 0.000 0.773 131 Q CB 2.247 30.958 28.738 -0.046 0.000 1.251 131 Q HN 0.868 nan 8.270 nan 0.000 0.457 132 V N 4.413 124.307 119.914 -0.033 0.000 2.409 132 V HA 0.375 4.494 4.120 -0.001 0.000 0.291 132 V C -0.739 175.351 176.094 -0.007 0.000 1.020 132 V CA -0.698 61.585 62.300 -0.028 0.000 0.848 132 V CB 1.769 33.542 31.823 -0.082 0.000 0.990 132 V HN 0.751 nan 8.190 nan 0.000 0.430 133 D N 4.205 124.621 120.400 0.026 0.000 2.381 133 D HA 0.398 5.037 4.640 -0.001 0.000 0.235 133 D C -0.776 175.504 176.300 -0.033 0.000 1.068 133 D CA -0.205 53.801 54.000 0.010 0.000 0.832 133 D CB 2.702 43.590 40.800 0.148 0.000 1.101 133 D HN 0.254 nan 8.370 nan 0.000 0.515 134 V N 2.809 122.653 119.914 -0.116 0.000 2.334 134 V HA 0.243 4.362 4.120 -0.001 0.000 0.281 134 V C 0.158 176.201 176.094 -0.086 0.000 1.016 134 V CA -0.668 61.592 62.300 -0.067 0.000 0.832 134 V CB 1.646 33.435 31.823 -0.057 0.000 0.999 134 V HN 0.273 nan 8.190 nan 0.000 0.439 135 V N 3.908 123.807 119.914 -0.026 0.000 2.448 135 V HA 0.340 4.459 4.120 -0.001 0.000 0.295 135 V C 0.290 176.395 176.094 0.019 0.000 1.025 135 V CA -0.872 61.426 62.300 -0.004 0.000 0.859 135 V CB 1.801 33.637 31.823 0.021 0.000 0.988 135 V HN 0.909 nan 8.190 nan 0.000 0.431 136 E N 2.889 123.109 120.200 0.035 0.000 2.694 136 E HA 0.244 4.593 4.350 -0.001 0.000 0.250 136 E C 1.345 177.950 176.600 0.008 0.000 0.963 136 E CA 1.353 57.772 56.400 0.032 0.000 0.949 136 E CB 0.254 29.987 29.700 0.055 0.000 0.911 136 E HN 1.083 nan 8.360 nan 0.000 0.500 137 G N 4.095 112.900 108.800 0.009 0.000 2.212 137 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.266 137 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.266 137 G C 0.611 175.519 174.900 0.013 0.000 0.978 137 G CA 0.710 45.813 45.100 0.005 0.000 0.632 137 G HN 0.593 nan 8.290 nan 0.000 0.537 138 K N 0.408 120.820 120.400 0.020 0.000 2.438 138 K HA 0.478 4.797 4.320 -0.001 0.000 0.205 138 K C 1.485 178.109 176.600 0.040 0.000 1.033 138 K CA 0.194 56.497 56.287 0.027 0.000 1.089 138 K CB 1.140 33.656 32.500 0.026 0.000 0.857 138 K HN 1.292 nan 8.250 nan 0.000 0.522 139 G N 2.423 111.250 108.800 0.045 0.000 2.575 139 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.267 139 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.267 139 G C -0.348 174.599 174.900 0.077 0.000 1.264 139 G CA -0.440 44.701 45.100 0.069 0.000 0.935 139 G HN 0.205 nan 8.290 nan 0.000 0.568 140 I N 1.307 121.955 120.570 0.130 0.000 2.382 140 I HA 0.313 4.483 4.170 -0.001 0.000 0.286 140 I C -1.007 175.226 176.117 0.194 0.000 1.002 140 I CA -0.631 60.757 61.300 0.148 0.000 1.135 140 I CB 1.754 39.850 38.000 0.161 0.000 1.288 140 I HN 0.257 nan 8.210 nan 0.000 0.448 141 D N 7.877 128.353 120.400 0.128 0.000 2.274 141 D HA 0.511 5.150 4.640 -0.001 0.000 0.239 141 D C -0.291 176.096 176.300 0.145 0.000 1.104 141 D CA 0.041 54.118 54.000 0.128 0.000 0.840 141 D CB 2.141 42.992 40.800 0.085 0.000 1.100 141 D HN 0.310 nan 8.370 nan 0.000 0.477 142 I N 2.193 122.896 120.570 0.222 0.000 2.418 142 I HA 0.233 4.402 4.170 -0.001 0.000 0.287 142 I C 0.151 176.425 176.117 0.261 0.000 1.008 142 I CA -0.685 60.745 61.300 0.217 0.000 1.104 142 I CB 1.541 39.667 38.000 0.211 0.000 1.264 142 I HN -0.121 nan 8.210 nan 0.000 0.438 143 K N 4.330 124.785 120.400 0.093 0.000 2.265 143 K HA 0.534 4.853 4.320 -0.001 0.000 0.267 143 K C -0.741 175.777 176.600 -0.138 0.000 0.994 143 K CA -0.375 55.902 56.287 -0.018 0.000 0.860 143 K CB 1.851 34.309 32.500 -0.070 0.000 1.099 143 K HN 0.478 nan 8.250 nan 0.000 0.448 144 S N 1.126 116.617 115.700 -0.347 0.000 2.549 144 S HA 0.556 5.026 4.470 -0.001 0.000 0.297 144 S C -0.754 173.155 174.600 -1.151 0.000 1.115 144 S CA -0.764 57.058 58.200 -0.630 0.000 1.059 144 S CB 1.404 64.277 63.200 -0.546 0.000 1.046 144 S HN 0.698 nan 8.310 nan 0.000 0.506 145 S N 1.209 116.445 115.700 -0.773 0.000 2.596 145 S HA 0.776 5.245 4.470 -0.001 0.000 0.270 145 S C -1.414 173.095 174.600 -0.151 0.000 1.155 145 S CA -1.080 56.743 58.200 -0.628 0.000 0.827 145 S CB 0.707 63.704 63.200 -0.338 0.000 1.130 145 S HN 0.612 nan 8.310 nan 0.000 0.467 146 L N -0.414 120.844 121.223 0.057 0.000 2.362 146 L HA 1.023 5.362 4.340 -0.001 0.000 0.271 146 L C -0.335 176.586 176.870 0.086 0.000 1.002 146 L CA -0.514 54.451 54.840 0.208 0.000 0.818 146 L CB 1.765 44.044 42.059 0.366 0.000 1.298 146 L HN 1.040 nan 8.230 nan 0.000 0.420 147 S N -0.350 115.393 115.700 0.071 0.000 2.638 147 S HA 0.810 5.279 4.470 -0.001 0.000 0.274 147 S C 0.447 175.066 174.600 0.032 0.000 1.157 147 S CA -0.307 57.912 58.200 0.031 0.000 0.826 147 S CB 1.093 64.292 63.200 -0.001 0.000 1.139 147 S HN 2.218 nan 8.310 nan 0.000 0.474 148 G N -0.257 108.551 108.800 0.014 0.000 2.198 148 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.260 148 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.260 148 G C -0.309 174.594 174.900 0.005 0.000 1.025 148 G CA 0.340 45.444 45.100 0.007 0.000 0.769 148 G HN 1.315 nan 8.290 nan 0.000 0.507 149 L N 2.044 123.269 121.223 0.003 0.000 2.268 149 L HA 0.675 5.014 4.340 -0.001 0.000 0.289 149 L C 0.286 177.117 176.870 -0.065 0.000 1.064 149 L CA -0.279 54.551 54.840 -0.016 0.000 0.824 149 L CB 0.756 42.812 42.059 -0.005 0.000 1.202 149 L HN 0.084 nan 8.230 nan 0.000 0.433 150 T N 5.768 120.281 114.554 -0.068 0.000 2.756 150 T HA 0.638 4.988 4.350 -0.001 0.000 0.290 150 T C -0.260 174.361 174.700 -0.131 0.000 0.985 150 T CA -0.385 61.662 62.100 -0.090 0.000 0.955 150 T CB 0.974 69.816 68.868 -0.044 0.000 0.930 150 T HN 0.535 nan 8.240 nan 0.000 0.451 151 V N 2.107 121.885 119.914 -0.227 0.000 3.001 151 V HA 0.922 5.041 4.120 -0.001 0.000 0.314 151 V C -0.999 174.986 176.094 -0.183 0.000 1.099 151 V CA -1.260 60.859 62.300 -0.302 0.000 0.989 151 V CB 2.140 33.517 31.823 -0.744 0.000 1.040 151 V HN 0.827 nan 8.190 nan 0.000 0.434 152 L N 2.128 123.349 121.223 -0.004 0.000 2.513 152 L HA 0.715 5.054 4.340 -0.001 0.000 0.261 152 L C -0.975 176.021 176.870 0.209 0.000 0.945 152 L CA -0.554 54.347 54.840 0.102 0.000 0.848 152 L CB 2.096 44.110 42.059 -0.076 0.000 1.334 152 L HN 1.031 nan 8.230 nan 0.000 0.407 153 K N 1.433 121.941 120.400 0.180 0.000 2.270 153 K HA 0.483 4.803 4.320 -0.001 0.000 0.255 153 K C 0.053 176.591 176.600 -0.103 0.000 0.936 153 K CA -0.266 56.020 56.287 -0.001 0.000 0.809 153 K CB 1.896 34.283 32.500 -0.188 0.000 1.131 153 K HN 0.536 nan 8.250 nan 0.000 0.427 154 S N 0.786 116.417 115.700 -0.115 0.000 2.558 154 S HA -0.001 4.468 4.470 -0.001 0.000 0.217 154 S C 0.660 175.181 174.600 -0.132 0.000 0.975 154 S CA 0.348 58.449 58.200 -0.165 0.000 0.912 154 S CB -0.008 63.106 63.200 -0.142 0.000 0.776 154 S HN 0.801 nan 8.310 nan 0.000 0.526 155 T N 0.286 114.785 114.554 -0.092 0.000 2.661 155 T HA 0.455 4.805 4.350 -0.001 0.000 0.305 155 T C -1.364 173.302 174.700 -0.057 0.000 1.441 155 T CA -0.287 61.782 62.100 -0.053 0.000 0.999 155 T CB 0.427 69.283 68.868 -0.021 0.000 1.650 155 T HN 0.088 nan 8.240 nan 0.000 0.489 156 N N -0.024 118.665 118.700 -0.019 0.000 2.780 156 N HA -0.118 4.621 4.740 -0.001 0.000 0.248 156 N C -1.196 174.290 175.510 -0.040 0.000 1.102 156 N CA 1.318 54.355 53.050 -0.022 0.000 0.697 156 N CB -0.975 37.479 38.487 -0.055 0.000 1.028 156 N HN 0.684 nan 8.380 nan 0.000 0.554 157 S N -0.443 115.254 115.700 -0.006 0.000 2.541 157 S HA 0.736 5.206 4.470 -0.001 0.000 0.280 157 S C -1.180 173.468 174.600 0.081 0.000 1.112 157 S CA -0.562 57.641 58.200 0.006 0.000 0.925 157 S CB 1.325 64.504 63.200 -0.035 0.000 1.067 157 S HN 0.243 nan 8.310 nan 0.000 0.479 158 Q N 1.889 121.767 119.800 0.130 0.000 2.495 158 Q HA 0.709 5.048 4.340 -0.001 0.000 0.287 158 Q C -1.877 174.285 176.000 0.269 0.000 1.078 158 Q CA -0.870 55.035 55.803 0.169 0.000 0.793 158 Q CB 2.217 31.101 28.738 0.243 0.000 1.459 158 Q HN 0.554 nan 8.270 nan 0.000 0.422 159 F N 2.573 122.544 119.950 0.034 0.000 3.240 159 F HA 0.463 4.989 4.527 -0.001 0.000 0.370 159 F C -2.182 173.720 175.800 0.169 0.000 1.271 159 F CA -0.548 57.496 58.000 0.073 0.000 1.224 159 F CB 0.953 39.974 39.000 0.036 0.000 1.624 159 F HN 0.671 nan 8.300 nan 0.000 0.658 160 W N 3.295 124.299 121.300 -0.494 0.000 3.042 160 W HA 0.617 5.277 4.660 -0.000 0.000 0.342 160 W C 0.337 176.574 176.519 -0.470 0.000 1.240 160 W CA -1.388 55.597 57.345 -0.599 0.000 1.166 160 W CB 1.070 30.036 29.460 -0.823 0.000 1.469 160 W HN 1.213 nan 8.180 nan 0.000 0.579 161 G N 0.866 109.381 108.800 -0.474 0.000 2.148 161 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.254 161 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.254 161 G C -0.269 174.355 174.900 -0.461 0.000 0.981 161 G CA 0.417 45.208 45.100 -0.515 0.000 0.670 161 G HN 0.952 nan 8.290 nan 0.000 0.528 162 F N -0.901 118.813 119.950 -0.393 0.000 2.375 162 F HA 0.742 5.268 4.527 -0.001 0.000 0.313 162 F C 0.892 176.610 175.800 -0.138 0.000 1.176 162 F CA -1.846 55.983 58.000 -0.284 0.000 1.142 162 F CB 0.517 39.294 39.000 -0.371 0.000 1.275 162 F HN 0.088 nan 8.300 nan 0.000 0.544 163 L N 2.348 123.661 121.223 0.150 0.000 2.513 163 L HA 0.222 4.561 4.340 -0.001 0.000 0.272 163 L C -0.282 176.681 176.870 0.155 0.000 1.187 163 L CA 0.277 55.176 54.840 0.099 0.000 0.895 163 L CB 0.107 42.232 42.059 0.110 0.000 1.147 163 L HN 0.681 nan 8.230 nan 0.000 0.483 164 R N 4.055 124.585 120.500 0.050 0.000 2.494 164 R HA 0.468 4.808 4.340 -0.001 0.000 0.305 164 R C -1.239 175.103 176.300 0.071 0.000 0.959 164 R CA -0.711 55.429 56.100 0.067 0.000 0.864 164 R CB 1.683 31.968 30.300 -0.025 0.000 1.159 164 R HN 0.784 nan 8.270 nan 0.000 0.446 165 D N 0.124 120.585 120.400 0.102 0.000 3.103 165 D HA -0.071 4.569 4.640 -0.001 0.000 0.337 165 D C 0.433 176.772 176.300 0.065 0.000 1.356 165 D CA -0.617 53.437 54.000 0.090 0.000 0.951 165 D CB 0.012 40.893 40.800 0.135 0.000 1.438 165 D HN 0.361 nan 8.370 nan 0.000 0.562 166 E N -0.427 119.780 120.200 0.012 0.000 2.478 166 E HA -0.122 4.227 4.350 -0.001 0.000 0.198 166 E C 0.353 176.779 176.600 -0.291 0.000 1.046 166 E CA 0.806 57.113 56.400 -0.155 0.000 0.870 166 E CB -0.493 29.067 29.700 -0.233 0.000 0.818 166 E HN 0.585 nan 8.360 nan 0.000 0.527 167 Y N 1.034 121.354 120.300 0.033 0.000 2.485 167 Y HA 0.226 4.775 4.550 -0.001 0.000 0.260 167 Y C 0.441 176.366 175.900 0.042 0.000 1.173 167 Y CA 0.072 58.191 58.100 0.032 0.000 1.252 167 Y CB 0.826 39.304 38.460 0.030 0.000 1.123 167 Y HN -0.154 nan 8.280 nan 0.000 0.524 168 T N -0.119 114.525 114.554 0.150 0.000 2.795 168 T HA 0.269 4.619 4.350 -0.001 0.000 0.282 168 T C 1.030 175.791 174.700 0.102 0.000 0.980 168 T CA -0.087 62.102 62.100 0.148 0.000 1.012 168 T CB 1.385 70.363 68.868 0.182 0.000 0.936 168 T HN 0.333 nan 8.240 nan 0.000 0.457 169 T N 0.153 114.765 114.554 0.097 0.000 2.969 169 T HA 0.222 4.572 4.350 -0.001 0.000 0.258 169 T C 0.520 175.270 174.700 0.083 0.000 0.962 169 T CA -0.446 61.694 62.100 0.066 0.000 0.903 169 T CB -0.128 68.758 68.868 0.030 0.000 1.177 169 T HN 0.313 nan 8.240 nan 0.000 0.511 170 L N 2.989 124.284 121.223 0.120 0.000 2.559 170 L HA 0.318 4.657 4.340 -0.001 0.000 0.274 170 L C 0.053 177.075 176.870 0.254 0.000 1.205 170 L CA 0.272 55.194 54.840 0.135 0.000 0.907 170 L CB 0.156 42.247 42.059 0.053 0.000 1.153 170 L HN 0.097 nan 8.230 nan 0.000 0.490 171 K N 4.296 124.797 120.400 0.167 0.000 2.144 171 K HA 0.252 4.572 4.320 -0.001 0.000 0.270 171 K C -0.246 176.474 176.600 0.200 0.000 1.005 171 K CA -0.558 55.823 56.287 0.158 0.000 0.932 171 K CB 0.734 33.291 32.500 0.096 0.000 1.021 171 K HN 0.623 nan 8.250 nan 0.000 0.462 172 E N 0.717 120.973 120.200 0.094 0.000 2.390 172 E HA 0.065 4.414 4.350 -0.001 0.000 0.261 172 E C -0.402 176.060 176.600 -0.229 0.000 1.076 172 E CA 0.258 56.602 56.400 -0.094 0.000 0.905 172 E CB 1.308 30.837 29.700 -0.284 0.000 0.984 172 E HN 0.316 nan 8.360 nan 0.000 0.427 173 T N 1.499 115.783 114.554 -0.450 0.000 2.923 173 T HA 0.245 4.595 4.350 -0.001 0.000 0.311 173 T C -0.839 173.541 174.700 -0.534 0.000 1.183 173 T CA -0.627 61.293 62.100 -0.301 0.000 1.020 173 T CB 0.589 69.478 68.868 0.036 0.000 1.165 173 T HN 0.536 nan 8.240 nan 0.000 0.482 174 W N 1.764 123.107 121.300 0.071 0.000 3.008 174 W HA 0.313 4.972 4.660 -0.001 0.000 0.355 174 W C 0.090 176.648 176.519 0.064 0.000 1.095 174 W CA -0.220 57.144 57.345 0.032 0.000 1.738 174 W CB 0.598 29.992 29.460 -0.109 0.000 1.091 174 W HN 0.583 nan 8.180 nan 0.000 0.574 175 D N 0.810 121.330 120.400 0.200 0.000 2.470 175 D HA 0.200 4.839 4.640 -0.001 0.000 0.233 175 D C -0.503 175.874 176.300 0.128 0.000 1.372 175 D CA -0.036 54.054 54.000 0.149 0.000 0.994 175 D CB 1.017 41.907 40.800 0.151 0.000 1.377 175 D HN 0.030 nan 8.370 nan 0.000 0.586 176 R N 2.052 122.604 120.500 0.087 0.000 2.781 176 R HA 0.658 4.997 4.340 -0.001 0.000 0.269 176 R C -0.702 175.587 176.300 -0.017 0.000 1.025 176 R CA -0.976 55.169 56.100 0.075 0.000 0.914 176 R CB 0.825 31.199 30.300 0.123 0.000 1.236 176 R HN 0.155 nan 8.270 nan 0.000 0.465 177 I N 1.652 122.174 120.570 -0.079 0.000 2.441 177 I HA 0.166 4.335 4.170 -0.001 0.000 0.287 177 I C -0.585 175.491 176.117 -0.068 0.000 1.049 177 I CA -0.737 60.457 61.300 -0.177 0.000 1.381 177 I CB 1.249 39.018 38.000 -0.386 0.000 1.409 177 I HN 0.379 nan 8.210 nan 0.000 0.523 178 L N 6.964 128.151 121.223 -0.060 0.000 2.349 178 L HA 0.562 4.902 4.340 -0.001 0.000 0.278 178 L C -0.546 176.396 176.870 0.120 0.000 0.996 178 L CA 0.267 55.124 54.840 0.028 0.000 0.825 178 L CB 1.563 43.622 42.059 0.000 0.000 1.243 178 L HN 0.546 nan 8.230 nan 0.000 0.412 179 S N 3.250 119.004 115.700 0.090 0.000 2.536 179 S HA 0.894 5.363 4.470 -0.001 0.000 0.287 179 S C -0.837 173.780 174.600 0.030 0.000 1.101 179 S CA -0.189 58.059 58.200 0.080 0.000 0.950 179 S CB 1.463 64.710 63.200 0.078 0.000 1.056 179 S HN 0.909 nan 8.310 nan 0.000 0.481 180 T N 2.070 116.601 114.554 -0.039 0.000 2.802 180 T HA 0.432 4.781 4.350 -0.001 0.000 0.311 180 T C -2.377 172.262 174.700 -0.102 0.000 1.405 180 T CA -0.599 61.461 62.100 -0.067 0.000 1.016 180 T CB 1.417 70.263 68.868 -0.036 0.000 1.352 180 T HN 0.569 nan 8.240 nan 0.000 0.498 181 D N 1.830 122.191 120.400 -0.065 0.000 2.233 181 D HA 0.516 5.155 4.640 -0.001 0.000 0.240 181 D C -0.361 175.919 176.300 -0.033 0.000 1.074 181 D CA -0.064 53.904 54.000 -0.053 0.000 0.838 181 D CB 1.824 42.605 40.800 -0.031 0.000 1.124 181 D HN 0.293 nan 8.370 nan 0.000 0.475 182 V N 2.793 122.689 119.914 -0.029 0.000 2.439 182 V HA 0.258 4.378 4.120 -0.001 0.000 0.282 182 V C 0.132 176.251 176.094 0.041 0.000 1.039 182 V CA -0.477 61.841 62.300 0.030 0.000 0.913 182 V CB 1.792 33.639 31.823 0.041 0.000 0.983 182 V HN 0.428 nan 8.190 nan 0.000 0.460 183 D N 3.490 123.923 120.400 0.056 0.000 2.549 183 D HA 0.660 5.300 4.640 -0.001 0.000 0.251 183 D C -0.743 175.525 176.300 -0.053 0.000 1.153 183 D CA -0.092 53.914 54.000 0.010 0.000 0.861 183 D CB 2.054 42.855 40.800 0.003 0.000 1.207 183 D HN 0.710 nan 8.370 nan 0.000 0.543 184 A N 2.732 125.485 122.820 -0.113 0.000 2.356 184 A HA 0.697 5.016 4.320 -0.001 0.000 0.310 184 A C -0.503 177.012 177.584 -0.115 0.000 1.075 184 A CA -0.522 51.322 52.037 -0.320 0.000 0.746 184 A CB 1.635 20.375 19.000 -0.432 0.000 1.221 184 A HN 0.357 nan 8.150 nan 0.000 0.443 185 T N 2.155 116.624 114.554 -0.142 0.000 2.861 185 T HA 0.642 4.991 4.350 -0.001 0.000 0.287 185 T C -1.114 173.590 174.700 0.007 0.000 1.003 185 T CA -0.088 61.895 62.100 -0.194 0.000 0.977 185 T CB 0.751 69.514 68.868 -0.175 0.000 0.996 185 T HN 0.777 nan 8.240 nan 0.000 0.448 186 W N 2.102 123.314 121.300 -0.147 0.000 2.683 186 W HA 0.721 5.381 4.660 -0.001 0.000 0.329 186 W C -0.513 175.867 176.519 -0.231 0.000 1.037 186 W CA -1.230 55.979 57.345 -0.226 0.000 1.232 186 W CB 0.742 30.014 29.460 -0.313 0.000 1.390 186 W HN 0.536 nan 8.180 nan 0.000 0.465 187 Q N 3.062 122.817 119.800 -0.074 0.000 2.296 187 Q HA 0.361 4.700 4.340 -0.001 0.000 0.257 187 Q C -0.952 174.993 176.000 -0.091 0.000 0.942 187 Q CA -0.307 55.461 55.803 -0.059 0.000 0.939 187 Q CB 0.862 29.589 28.738 -0.018 0.000 1.198 187 Q HN 0.591 nan 8.270 nan 0.000 0.429 188 W N 3.271 124.631 121.300 0.100 0.000 2.161 188 W HA 0.241 4.901 4.660 -0.001 0.000 0.344 188 W C 0.451 176.902 176.519 -0.114 0.000 1.262 188 W CA -0.435 56.953 57.345 0.071 0.000 1.270 188 W CB 0.515 30.115 29.460 0.234 0.000 1.126 188 W HN 0.475 nan 8.180 nan 0.000 0.598 189 K N 3.283 123.687 120.400 0.007 0.000 2.414 189 K HA -0.073 4.246 4.320 -0.001 0.000 0.272 189 K C 0.392 176.762 176.600 -0.384 0.000 0.993 189 K CA -0.402 55.791 56.287 -0.156 0.000 0.964 189 K CB 0.381 32.791 32.500 -0.151 0.000 0.925 189 K HN 0.585 nan 8.250 nan 0.000 0.487 190 N N 2.968 121.536 118.700 -0.219 0.000 2.412 190 N HA -0.061 4.679 4.740 -0.001 0.000 0.254 190 N C -1.185 174.154 175.510 -0.286 0.000 1.232 190 N CA 0.388 53.332 53.050 -0.177 0.000 0.880 190 N CB 0.131 38.591 38.487 -0.046 0.000 1.076 190 N HN 0.291 nan 8.380 nan 0.000 0.458 191 F N 0.611 120.624 119.950 0.104 0.000 2.458 191 F HA 0.190 4.716 4.527 -0.001 0.000 0.330 191 F C 1.854 177.695 175.800 0.069 0.000 1.082 191 F CA -0.691 57.371 58.000 0.103 0.000 0.995 191 F CB 1.604 40.671 39.000 0.112 0.000 1.170 191 F HN 0.524 nan 8.300 nan 0.000 0.478 192 S N 0.365 116.215 115.700 0.250 0.000 2.387 192 S HA 0.379 4.849 4.470 -0.001 0.000 0.226 192 S C 0.817 175.486 174.600 0.115 0.000 1.026 192 S CA 0.640 58.924 58.200 0.140 0.000 0.972 192 S CB -0.314 62.951 63.200 0.108 0.000 0.814 192 S HN 0.960 nan 8.310 nan 0.000 0.477 193 G N -0.477 108.398 108.800 0.125 0.000 2.490 193 G HA2 0.481 4.440 3.960 -0.001 0.000 0.308 193 G HA3 0.481 4.440 3.960 -0.001 0.000 0.308 193 G C -0.061 174.863 174.900 0.039 0.000 1.286 193 G CA -0.328 44.813 45.100 0.068 0.000 0.825 193 G HN 0.147 nan 8.290 nan 0.000 0.479 194 L N 0.056 121.278 121.223 -0.002 0.000 2.046 194 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 194 L C 2.993 179.831 176.870 -0.054 0.000 1.077 194 L CA 2.188 57.004 54.840 -0.039 0.000 0.747 194 L CB -0.106 41.930 42.059 -0.040 0.000 0.896 194 L HN 0.805 nan 8.230 nan 0.000 0.432 195 Q N -0.180 119.599 119.800 -0.035 0.000 2.124 195 Q HA -0.292 4.047 4.340 -0.001 0.000 0.202 195 Q C 1.995 177.955 176.000 -0.068 0.000 0.977 195 Q CA 1.915 57.690 55.803 -0.047 0.000 0.850 195 Q CB 0.036 28.757 28.738 -0.030 0.000 0.901 195 Q HN 0.517 nan 8.270 nan 0.000 0.429 196 E N -0.722 119.462 120.200 -0.027 0.000 2.047 196 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 196 E C 1.958 178.480 176.600 -0.130 0.000 0.987 196 E CA 1.318 57.714 56.400 -0.006 0.000 0.799 196 E CB 0.137 29.954 29.700 0.195 0.000 0.752 196 E HN 0.239 nan 8.360 nan 0.000 0.449 197 V N 1.268 121.038 119.914 -0.241 0.000 2.332 197 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 197 V C 2.402 178.377 176.094 -0.199 0.000 1.055 197 V CA 2.114 64.155 62.300 -0.431 0.000 1.038 197 V CB -0.561 31.040 31.823 -0.371 0.000 0.651 197 V HN 0.272 nan 8.190 nan 0.000 0.450 198 R N 0.842 121.254 120.500 -0.147 0.000 2.105 198 R HA -0.150 4.189 4.340 -0.001 0.000 0.239 198 R C 2.539 178.746 176.300 -0.156 0.000 1.135 198 R CA 1.714 57.748 56.100 -0.110 0.000 0.967 198 R CB -0.600 29.648 30.300 -0.086 0.000 0.861 198 R HN 0.711 nan 8.270 nan 0.000 0.442 199 S N -0.411 115.146 115.700 -0.238 0.000 2.447 199 S HA -0.133 4.336 4.470 -0.001 0.000 0.233 199 S C 1.169 175.520 174.600 -0.415 0.000 1.006 199 S CA 1.015 59.020 58.200 -0.325 0.000 0.957 199 S CB -0.234 62.736 63.200 -0.384 0.000 0.773 199 S HN 0.499 nan 8.310 nan 0.000 0.507 200 H N -0.440 118.495 119.070 -0.225 0.000 2.594 200 H HA 0.425 4.981 4.556 -0.001 0.000 0.279 200 H C 1.589 176.541 175.328 -0.627 0.000 1.042 200 H CA 0.048 55.865 56.048 -0.384 0.000 1.177 200 H CB 0.410 29.899 29.762 -0.455 0.000 1.524 200 H HN 0.150 nan 8.280 nan 0.000 0.537 201 V N 1.964 121.717 119.914 -0.267 0.000 2.250 201 V HA -0.274 3.846 4.120 -0.001 0.000 0.253 201 V C -0.472 175.521 176.094 -0.168 0.000 1.065 201 V CA 2.333 64.555 62.300 -0.131 0.000 1.039 201 V CB -0.992 30.828 31.823 -0.004 0.000 0.647 201 V HN 0.435 nan 8.190 nan 0.000 0.446 202 P HA -0.170 nan 4.420 nan 0.000 0.217 202 P C 1.431 178.703 177.300 -0.047 0.000 1.148 202 P CA 1.434 64.506 63.100 -0.046 0.000 0.828 202 P CB -0.131 31.552 31.700 -0.028 0.000 0.783 203 K N -1.844 118.448 120.400 -0.181 0.000 2.283 203 K HA -0.074 4.246 4.320 -0.001 0.000 0.202 203 K C 1.716 178.360 176.600 0.074 0.000 1.048 203 K CA 0.961 57.198 56.287 -0.083 0.000 0.948 203 K CB -0.471 31.951 32.500 -0.131 0.000 0.742 203 K HN 0.139 nan 8.250 nan 0.000 0.458 204 F N 1.935 121.966 119.950 0.136 0.000 2.084 204 F HA -0.154 4.372 4.527 -0.001 0.000 0.296 204 F C 1.994 178.012 175.800 0.363 0.000 1.111 204 F CA 1.159 59.290 58.000 0.218 0.000 1.224 204 F CB -0.680 38.327 39.000 0.010 0.000 0.991 204 F HN -0.009 nan 8.300 nan 0.000 0.471 205 D N 0.030 120.686 120.400 0.426 0.000 2.144 205 D HA -0.074 4.566 4.640 -0.001 0.000 0.200 205 D C 2.356 178.920 176.300 0.439 0.000 0.978 205 D CA 1.324 55.571 54.000 0.412 0.000 0.833 205 D CB -0.685 40.270 40.800 0.259 0.000 0.961 205 D HN 0.191 nan 8.370 nan 0.000 0.470 206 A N 0.409 123.409 122.820 0.300 0.000 1.883 206 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 206 A C 2.340 180.031 177.584 0.177 0.000 1.186 206 A CA 2.191 54.352 52.037 0.208 0.000 0.624 206 A CB -0.922 18.160 19.000 0.137 0.000 0.822 206 A HN 0.230 nan 8.150 nan 0.000 0.444 207 T N -2.013 112.693 114.554 0.253 0.000 2.951 207 T HA -0.121 4.229 4.350 -0.001 0.000 0.268 207 T C 1.411 176.066 174.700 -0.074 0.000 1.073 207 T CA 1.172 63.320 62.100 0.079 0.000 1.134 207 T CB -0.277 68.737 68.868 0.245 0.000 0.884 207 T HN 0.757 nan 8.240 nan 0.000 0.479 208 W N 2.387 123.786 121.300 0.164 0.000 2.358 208 W HA 0.008 4.667 4.660 -0.001 0.000 0.303 208 W C 2.412 178.957 176.519 0.044 0.000 1.208 208 W CA 0.988 58.474 57.345 0.236 0.000 1.274 208 W CB -0.511 29.201 29.460 0.421 0.000 1.138 208 W HN 0.186 nan 8.180 nan 0.000 0.515 209 A N -0.388 122.338 122.820 -0.158 0.000 1.969 209 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 209 A C 1.906 179.271 177.584 -0.366 0.000 1.169 209 A CA 2.112 53.893 52.037 -0.426 0.000 0.635 209 A CB -1.201 17.806 19.000 0.012 0.000 0.810 209 A HN 0.314 nan 8.150 nan 0.000 0.445 210 T N -0.136 114.254 114.554 -0.273 0.000 2.857 210 T HA 0.100 4.449 4.350 -0.001 0.000 0.266 210 T C 2.217 176.712 174.700 -0.342 0.000 1.048 210 T CA 1.224 63.170 62.100 -0.256 0.000 1.139 210 T CB -0.283 68.459 68.868 -0.211 0.000 0.874 210 T HN 0.552 nan 8.240 nan 0.000 0.455 211 A N 1.460 123.970 122.820 -0.518 0.000 1.969 211 A HA -0.052 4.267 4.320 -0.001 0.000 0.218 211 A C 2.263 179.634 177.584 -0.355 0.000 1.169 211 A CA 1.511 53.216 52.037 -0.553 0.000 0.635 211 A CB -0.446 17.894 19.000 -1.100 0.000 0.810 211 A HN 0.383 nan 8.150 nan 0.000 0.445 212 R N -0.339 119.893 120.500 -0.448 0.000 2.062 212 R HA -0.110 4.229 4.340 -0.001 0.000 0.229 212 R C 2.266 178.430 176.300 -0.227 0.000 1.128 212 R CA 1.488 57.374 56.100 -0.358 0.000 0.960 212 R CB -0.300 29.626 30.300 -0.623 0.000 0.855 212 R HN 0.690 nan 8.270 nan 0.000 0.432 213 E N -0.024 120.032 120.200 -0.241 0.000 2.110 213 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 213 E C 1.743 178.284 176.600 -0.098 0.000 0.988 213 E CA 1.269 57.582 56.400 -0.146 0.000 0.804 213 E CB 0.148 29.765 29.700 -0.138 0.000 0.745 213 E HN 0.223 nan 8.360 nan 0.000 0.458 214 V N 0.814 120.660 119.914 -0.114 0.000 2.453 214 V HA -0.197 3.922 4.120 -0.001 0.000 0.247 214 V C 2.296 178.371 176.094 -0.031 0.000 1.048 214 V CA 2.041 64.296 62.300 -0.075 0.000 1.049 214 V CB -0.441 31.325 31.823 -0.095 0.000 0.672 214 V HN 0.388 nan 8.190 nan 0.000 0.457 215 T N 0.610 115.157 114.554 -0.013 0.000 2.674 215 T HA -0.150 4.199 4.350 -0.001 0.000 0.265 215 T C 1.869 176.596 174.700 0.045 0.000 1.039 215 T CA 1.702 63.828 62.100 0.045 0.000 1.150 215 T CB -0.300 68.620 68.868 0.087 0.000 0.864 215 T HN 0.293 nan 8.240 nan 0.000 0.427 216 L N 0.703 121.931 121.223 0.009 0.000 2.017 216 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 216 L C 2.695 179.621 176.870 0.092 0.000 1.073 216 L CA 1.534 56.400 54.840 0.043 0.000 0.745 216 L CB -0.530 41.529 42.059 -0.000 0.000 0.894 216 L HN 0.232 nan 8.230 nan 0.000 0.432 217 K N -0.199 120.223 120.400 0.037 0.000 2.097 217 K HA -0.133 4.186 4.320 -0.001 0.000 0.205 217 K C 1.979 178.595 176.600 0.027 0.000 1.050 217 K CA 1.720 58.022 56.287 0.026 0.000 0.938 217 K CB -0.007 32.490 32.500 -0.006 0.000 0.718 217 K HN 0.191 nan 8.250 nan 0.000 0.442 218 T N 0.688 115.257 114.554 0.025 0.000 2.777 218 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 218 T C 1.385 176.101 174.700 0.027 0.000 1.040 218 T CA 1.326 63.432 62.100 0.009 0.000 1.141 218 T CB -0.410 68.449 68.868 -0.015 0.000 0.868 218 T HN 0.298 nan 8.240 nan 0.000 0.444 219 F N 2.398 122.315 119.950 -0.055 0.000 2.102 219 F HA -0.025 4.502 4.527 -0.001 0.000 0.298 219 F C 2.488 178.267 175.800 -0.036 0.000 1.105 219 F CA 1.144 59.114 58.000 -0.049 0.000 1.239 219 F CB -0.668 38.306 39.000 -0.044 0.000 0.991 219 F HN 0.142 nan 8.300 nan 0.000 0.474 220 A N -0.211 122.653 122.820 0.074 0.000 1.902 220 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 220 A C 2.118 179.644 177.584 -0.096 0.000 1.181 220 A CA 1.963 53.985 52.037 -0.024 0.000 0.623 220 A CB -0.742 18.299 19.000 0.068 0.000 0.818 220 A HN 0.589 nan 8.150 nan 0.000 0.443 221 E N -0.560 119.602 120.200 -0.063 0.000 2.216 221 E HA -0.022 4.328 4.350 -0.001 0.000 0.192 221 E C -0.141 176.418 176.600 -0.068 0.000 0.973 221 E CA 0.001 56.368 56.400 -0.055 0.000 0.851 221 E CB 0.014 29.697 29.700 -0.028 0.000 0.804 221 E HN 0.511 nan 8.360 nan 0.000 0.477 222 D N 1.359 121.708 120.400 -0.085 0.000 2.450 222 D HA -0.046 4.593 4.640 -0.001 0.000 0.247 222 D C -0.386 175.863 176.300 -0.085 0.000 1.162 222 D CA 0.260 54.216 54.000 -0.074 0.000 0.879 222 D CB 0.330 41.086 40.800 -0.074 0.000 1.163 222 D HN -0.127 nan 8.370 nan 0.000 0.472 223 N N 2.566 121.245 118.700 -0.035 0.000 3.105 223 N HA 0.133 4.872 4.740 -0.001 0.000 0.256 223 N C -1.463 174.064 175.510 0.028 0.000 1.174 223 N CA -0.167 52.880 53.050 -0.006 0.000 1.030 223 N CB 0.169 38.670 38.487 0.024 0.000 1.305 223 N HN 0.100 nan 8.380 nan 0.000 0.509 224 S N 0.091 115.798 115.700 0.010 0.000 2.537 224 S HA 0.654 5.124 4.470 -0.001 0.000 0.301 224 S C 0.735 175.380 174.600 0.075 0.000 1.092 224 S CA -0.575 57.647 58.200 0.037 0.000 1.048 224 S CB 1.557 64.763 63.200 0.010 0.000 1.053 224 S HN 0.512 nan 8.310 nan 0.000 0.501 225 A N 1.904 124.780 122.820 0.093 0.000 2.275 225 A HA 0.382 4.702 4.320 -0.001 0.000 0.212 225 A C 0.423 178.106 177.584 0.164 0.000 1.201 225 A CA 0.154 52.266 52.037 0.126 0.000 0.843 225 A CB -0.178 18.837 19.000 0.025 0.000 0.873 225 A HN 0.886 nan 8.150 nan 0.000 0.492 226 S N -1.699 114.059 115.700 0.096 0.000 2.649 226 S HA 0.381 4.851 4.470 -0.001 0.000 0.274 226 S C 0.509 175.121 174.600 0.019 0.000 1.176 226 S CA -0.143 58.105 58.200 0.079 0.000 0.988 226 S CB 1.175 64.425 63.200 0.084 0.000 1.071 226 S HN 0.164 nan 8.310 nan 0.000 0.478 227 V N 2.740 122.644 119.914 -0.017 0.000 2.363 227 V HA -0.303 3.816 4.120 -0.001 0.000 0.254 227 V C 2.730 178.818 176.094 -0.011 0.000 1.074 227 V CA 2.522 64.808 62.300 -0.022 0.000 1.069 227 V CB -1.207 30.587 31.823 -0.048 0.000 0.659 227 V HN 0.893 nan 8.190 nan 0.000 0.455 228 Q N 0.056 119.854 119.800 -0.004 0.000 2.077 228 Q HA -0.182 4.158 4.340 -0.001 0.000 0.206 228 Q C 2.377 178.398 176.000 0.034 0.000 0.989 228 Q CA 2.310 58.121 55.803 0.013 0.000 0.853 228 Q CB -0.787 27.957 28.738 0.010 0.000 0.907 228 Q HN 0.687 nan 8.270 nan 0.000 0.418 229 A N -0.377 122.459 122.820 0.026 0.000 1.902 229 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 229 A C 2.280 179.898 177.584 0.058 0.000 1.181 229 A CA 1.944 54.010 52.037 0.047 0.000 0.623 229 A CB -0.988 18.026 19.000 0.023 0.000 0.818 229 A HN 0.409 nan 8.150 nan 0.000 0.443 230 T N 1.041 115.601 114.554 0.010 0.000 2.746 230 T HA -0.195 4.155 4.350 -0.001 0.000 0.267 230 T C 2.003 176.653 174.700 -0.085 0.000 1.039 230 T CA 1.929 64.013 62.100 -0.026 0.000 1.142 230 T CB -0.459 68.390 68.868 -0.032 0.000 0.866 230 T HN 0.730 nan 8.240 nan 0.000 0.444 231 M N -0.198 119.340 119.600 -0.103 0.000 2.175 231 M HA -0.050 4.429 4.480 -0.001 0.000 0.264 231 M C 2.252 178.428 176.300 -0.205 0.000 1.063 231 M CA 1.714 56.852 55.300 -0.270 0.000 1.119 231 M CB -0.909 31.548 32.600 -0.238 0.000 1.377 231 M HN 0.188 nan 8.290 nan 0.000 0.415 232 Y N 1.894 122.121 120.300 -0.123 0.000 2.181 232 Y HA -0.119 4.431 4.550 -0.001 0.000 0.288 232 Y C 2.132 177.995 175.900 -0.063 0.000 1.146 232 Y CA 1.844 59.907 58.100 -0.061 0.000 1.164 232 Y CB -0.221 38.219 38.460 -0.034 0.000 0.982 232 Y HN 0.224 nan 8.280 nan 0.000 0.515 233 K N -0.431 119.924 120.400 -0.076 0.000 2.097 233 K HA -0.210 4.109 4.320 -0.001 0.000 0.206 233 K C 2.101 178.603 176.600 -0.163 0.000 1.049 233 K CA 1.993 58.213 56.287 -0.112 0.000 0.933 233 K CB -0.249 32.232 32.500 -0.031 0.000 0.717 233 K HN 0.399 nan 8.250 nan 0.000 0.442 234 M N 0.333 119.818 119.600 -0.191 0.000 2.067 234 M HA -0.181 4.299 4.480 -0.001 0.000 0.260 234 M C 2.505 178.757 176.300 -0.080 0.000 1.069 234 M CA 1.788 56.989 55.300 -0.166 0.000 1.117 234 M CB -0.443 31.937 32.600 -0.366 0.000 1.334 234 M HN 0.221 nan 8.290 nan 0.000 0.407 235 A N 0.119 122.891 122.820 -0.080 0.000 1.877 235 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 235 A C 1.972 179.463 177.584 -0.154 0.000 1.186 235 A CA 1.766 53.799 52.037 -0.006 0.000 0.620 235 A CB -0.790 18.210 19.000 0.001 0.000 0.822 235 A HN 0.521 nan 8.150 nan 0.000 0.443 236 E N -0.379 119.642 120.200 -0.299 0.000 2.049 236 E HA -0.279 4.070 4.350 -0.001 0.000 0.198 236 E C 2.307 178.811 176.600 -0.160 0.000 1.007 236 E CA 1.749 57.986 56.400 -0.271 0.000 0.809 236 E CB -0.262 29.255 29.700 -0.306 0.000 0.749 236 E HN 0.765 nan 8.360 nan 0.000 0.450 237 Q N 0.095 119.813 119.800 -0.137 0.000 2.124 237 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 237 Q C 2.275 178.204 176.000 -0.118 0.000 0.977 237 Q CA 1.063 56.801 55.803 -0.107 0.000 0.850 237 Q CB -0.096 28.586 28.738 -0.093 0.000 0.901 237 Q HN 0.367 nan 8.270 nan 0.000 0.429 238 I N 0.282 120.773 120.570 -0.131 0.000 2.286 238 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 238 I C 2.101 178.114 176.117 -0.173 0.000 1.104 238 I CA 0.873 62.065 61.300 -0.181 0.000 1.397 238 I CB -0.179 37.690 38.000 -0.218 0.000 1.072 238 I HN 0.186 nan 8.210 nan 0.000 0.417 239 L N 0.711 121.852 121.223 -0.138 0.000 2.046 239 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 239 L C 2.756 179.565 176.870 -0.100 0.000 1.077 239 L CA 1.410 56.179 54.840 -0.119 0.000 0.747 239 L CB -0.584 41.416 42.059 -0.098 0.000 0.896 239 L HN 0.243 nan 8.230 nan 0.000 0.432 240 A N -0.510 122.254 122.820 -0.093 0.000 2.067 240 A HA -0.112 4.208 4.320 -0.001 0.000 0.219 240 A C 2.246 179.789 177.584 -0.068 0.000 1.158 240 A CA 1.053 53.048 52.037 -0.071 0.000 0.661 240 A CB -0.284 18.678 19.000 -0.064 0.000 0.801 240 A HN 0.344 nan 8.150 nan 0.000 0.452 241 R N -1.715 118.732 120.500 -0.089 0.000 2.290 241 R HA 0.111 4.450 4.340 -0.001 0.000 0.197 241 R C 0.042 176.297 176.300 -0.075 0.000 0.913 241 R CA 0.325 56.377 56.100 -0.080 0.000 1.040 241 R CB 0.306 30.547 30.300 -0.097 0.000 0.992 241 R HN 0.469 nan 8.270 nan 0.000 0.500 242 Q N 0.396 120.139 119.800 -0.096 0.000 2.295 242 Q HA 0.091 4.431 4.340 -0.001 0.000 0.259 242 Q C -0.175 175.781 176.000 -0.074 0.000 0.966 242 Q CA -0.191 55.565 55.803 -0.079 0.000 0.763 242 Q CB 1.967 30.624 28.738 -0.134 0.000 1.283 242 Q HN -0.145 nan 8.270 nan 0.000 0.445 243 Q N 3.443 123.228 119.800 -0.026 0.000 2.297 243 Q HA 0.072 4.412 4.340 -0.001 0.000 0.204 243 Q C 0.627 176.622 176.000 -0.009 0.000 0.962 243 Q CA 1.111 56.903 55.803 -0.019 0.000 0.879 243 Q CB 0.269 29.006 28.738 -0.001 0.000 0.947 243 Q HN 0.741 nan 8.270 nan 0.000 0.462 244 L N 0.443 121.688 121.223 0.036 0.000 2.552 244 L HA 0.060 4.400 4.340 -0.001 0.000 0.227 244 L C 0.161 177.052 176.870 0.035 0.000 1.146 244 L CA 0.461 55.361 54.840 0.100 0.000 0.858 244 L CB -0.684 41.575 42.059 0.334 0.000 0.969 244 L HN 0.234 nan 8.230 nan 0.000 0.451 245 I N 0.056 120.545 120.570 -0.134 0.000 2.416 245 I HA 0.043 4.213 4.170 -0.001 0.000 0.288 245 I C 1.535 177.581 176.117 -0.119 0.000 1.051 245 I CA 0.246 61.398 61.300 -0.247 0.000 1.375 245 I CB 1.142 38.947 38.000 -0.326 0.000 1.407 245 I HN 0.170 nan 8.210 nan 0.000 0.516 246 E N 2.850 122.997 120.200 -0.088 0.000 2.127 246 E HA 0.016 4.366 4.350 -0.001 0.000 0.191 246 E C 0.075 176.651 176.600 -0.041 0.000 0.964 246 E CA 0.683 57.053 56.400 -0.050 0.000 0.832 246 E CB 0.516 30.198 29.700 -0.031 0.000 0.790 246 E HN 0.792 nan 8.360 nan 0.000 0.465 247 T N -2.292 112.238 114.554 -0.040 0.000 2.883 247 T HA 0.599 4.948 4.350 -0.001 0.000 0.301 247 T C -0.775 173.921 174.700 -0.006 0.000 1.158 247 T CA -0.943 61.147 62.100 -0.018 0.000 1.007 247 T CB 2.104 70.971 68.868 -0.003 0.000 1.186 247 T HN -0.177 nan 8.240 nan 0.000 0.499 248 V N 1.535 121.456 119.914 0.013 0.000 2.588 248 V HA 0.674 4.794 4.120 -0.001 0.000 0.304 248 V C -0.416 175.704 176.094 0.042 0.000 1.042 248 V CA -0.704 61.616 62.300 0.033 0.000 0.877 248 V CB 1.501 33.348 31.823 0.041 0.000 0.996 248 V HN 1.096 nan 8.190 nan 0.000 0.425 249 E N 3.630 123.824 120.200 -0.010 0.000 2.210 249 E HA 0.592 4.941 4.350 -0.001 0.000 0.266 249 E C -2.082 174.470 176.600 -0.079 0.000 0.883 249 E CA -0.546 55.860 56.400 0.009 0.000 0.761 249 E CB 1.827 31.521 29.700 -0.009 0.000 1.156 249 E HN 0.594 nan 8.360 nan 0.000 0.412 250 Y N 1.667 121.993 120.300 0.042 0.000 2.446 250 Y HA 0.450 4.999 4.550 -0.001 0.000 0.345 250 Y C -0.352 175.565 175.900 0.027 0.000 0.984 250 Y CA -0.552 57.573 58.100 0.041 0.000 1.058 250 Y CB 2.581 41.064 38.460 0.038 0.000 1.220 250 Y HN 0.456 nan 8.280 nan 0.000 0.455 251 S N 4.582 120.384 115.700 0.171 0.000 2.779 251 S HA 0.604 5.073 4.470 -0.001 0.000 0.293 251 S C -1.780 172.878 174.600 0.097 0.000 1.150 251 S CA -0.610 57.651 58.200 0.101 0.000 1.057 251 S CB 0.105 63.333 63.200 0.045 0.000 1.021 251 S HN 0.591 nan 8.310 nan 0.000 0.485 252 L N 6.050 127.320 121.223 0.078 0.000 2.318 252 L HA 0.465 4.804 4.340 -0.001 0.000 0.277 252 L C -2.613 174.263 176.870 0.010 0.000 1.008 252 L CA -2.054 52.815 54.840 0.048 0.000 0.846 252 L CB 1.937 44.024 42.059 0.047 0.000 1.220 252 L HN 0.419 nan 8.230 nan 0.000 0.423 253 P HA 0.193 nan 4.420 nan 0.000 0.283 253 P C -0.488 176.773 177.300 -0.066 0.000 1.412 253 P CA -0.488 62.596 63.100 -0.028 0.000 0.912 253 P CB 0.501 32.186 31.700 -0.025 0.000 1.132 254 N N 2.903 121.543 118.700 -0.101 0.000 2.353 254 N HA 0.008 4.747 4.740 -0.001 0.000 0.248 254 N C -0.076 175.216 175.510 -0.363 0.000 1.240 254 N CA 0.830 53.746 53.050 -0.223 0.000 0.862 254 N CB 0.273 38.587 38.487 -0.289 0.000 1.086 254 N HN 0.181 nan 8.380 nan 0.000 0.453 255 K N 2.325 122.535 120.400 -0.317 0.000 2.450 255 K HA 0.266 4.585 4.320 -0.001 0.000 0.257 255 K C -1.028 175.450 176.600 -0.202 0.000 0.953 255 K CA -0.731 55.411 56.287 -0.243 0.000 0.844 255 K CB 1.169 33.645 32.500 -0.040 0.000 1.103 255 K HN 0.549 nan 8.250 nan 0.000 0.429 256 H N 1.902 120.973 119.070 0.003 0.000 2.525 256 H HA 0.182 4.738 4.556 -0.001 0.000 0.339 256 H C -0.768 174.510 175.328 -0.082 0.000 1.109 256 H CA 0.076 56.158 56.048 0.056 0.000 1.352 256 H CB 0.749 30.532 29.762 0.035 0.000 1.461 256 H HN 0.445 nan 8.280 nan 0.000 0.533 257 Y N 2.025 122.439 120.300 0.190 0.000 2.332 257 Y HA 0.179 4.729 4.550 -0.001 0.000 0.326 257 Y C -0.594 175.619 175.900 0.520 0.000 0.978 257 Y CA -0.672 57.550 58.100 0.204 0.000 1.205 257 Y CB 0.680 39.199 38.460 0.099 0.000 1.131 257 Y HN 0.398 nan 8.280 nan 0.000 0.462 258 F N 1.600 121.762 119.950 0.353 0.000 2.397 258 F HA 0.352 4.879 4.527 -0.001 0.000 0.331 258 F C 0.862 176.824 175.800 0.270 0.000 1.090 258 F CA -1.750 56.425 58.000 0.291 0.000 1.065 258 F CB 0.945 40.031 39.000 0.143 0.000 1.184 258 F HN 0.440 nan 8.300 nan 0.000 0.499 259 E N 1.696 122.090 120.200 0.322 0.000 2.408 259 E HA 0.274 4.624 4.350 -0.001 0.000 0.259 259 E C -0.771 175.816 176.600 -0.022 0.000 1.110 259 E CA 0.000 56.334 56.400 -0.111 0.000 0.929 259 E CB 0.880 30.547 29.700 -0.055 0.000 0.971 259 E HN 0.358 nan 8.360 nan 0.000 0.438 260 I N 2.123 122.620 120.570 -0.121 0.000 2.439 260 I HA 0.106 4.275 4.170 -0.001 0.000 0.285 260 I C -0.357 175.764 176.117 0.008 0.000 1.021 260 I CA -0.704 60.599 61.300 0.006 0.000 1.091 260 I CB 1.517 39.531 38.000 0.022 0.000 1.242 260 I HN 0.346 nan 8.210 nan 0.000 0.439 261 D N 7.109 127.556 120.400 0.078 0.000 2.343 261 D HA 0.207 4.847 4.640 -0.001 0.000 0.255 261 D C 0.231 176.623 176.300 0.154 0.000 1.187 261 D CA 0.251 54.308 54.000 0.095 0.000 0.875 261 D CB 1.401 42.282 40.800 0.135 0.000 1.136 261 D HN 0.511 nan 8.370 nan 0.000 0.469 262 L N 3.002 124.207 121.223 -0.030 0.000 2.959 262 L HA -0.002 4.338 4.340 -0.001 0.000 0.259 262 L C 2.163 178.741 176.870 -0.487 0.000 1.185 262 L CA -0.099 54.549 54.840 -0.320 0.000 0.998 262 L CB 0.223 42.119 42.059 -0.271 0.000 1.337 262 L HN 0.352 nan 8.230 nan 0.000 0.555 263 S N 0.237 115.832 115.700 -0.176 0.000 2.440 263 S HA -0.190 4.279 4.470 -0.001 0.000 0.238 263 S C 1.701 176.252 174.600 -0.082 0.000 1.010 263 S CA 0.650 58.786 58.200 -0.108 0.000 0.972 263 S CB -0.515 62.683 63.200 -0.004 0.000 0.774 263 S HN 0.706 nan 8.310 nan 0.000 0.501 264 W N 1.396 122.725 121.300 0.047 0.000 2.611 264 W HA 0.167 4.827 4.660 0.000 0.000 0.251 264 W C 0.622 177.181 176.519 0.067 0.000 1.265 264 W CA 0.347 57.718 57.345 0.044 0.000 1.295 264 W CB -1.026 28.461 29.460 0.046 0.000 1.129 264 W HN 0.478 nan 8.180 nan 0.000 0.630 265 H N 2.006 120.636 119.070 -0.733 0.000 2.700 265 H HA 0.240 4.795 4.556 -0.001 0.000 0.269 265 H C 0.608 175.739 175.328 -0.328 0.000 1.222 265 H CA -0.546 55.119 56.048 -0.637 0.000 1.254 265 H CB -0.163 28.947 29.762 -1.087 0.000 1.413 265 H HN -0.007 nan 8.280 nan 0.000 0.507 266 K N 3.399 123.558 120.400 -0.403 0.000 3.020 266 K HA -0.250 4.069 4.320 -0.001 0.000 0.266 266 K C 0.954 177.459 176.600 -0.157 0.000 1.067 266 K CA 0.807 56.930 56.287 -0.274 0.000 0.780 266 K CB -1.538 30.758 32.500 -0.341 0.000 1.220 266 K HN 1.050 nan 8.250 nan 0.000 0.483 267 G N -0.109 108.613 108.800 -0.129 0.000 2.153 267 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.252 267 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.252 267 G C 0.025 174.875 174.900 -0.083 0.000 0.994 267 G CA 0.055 45.106 45.100 -0.083 0.000 0.698 267 G HN 0.222 nan 8.290 nan 0.000 0.521 268 L N 0.942 122.099 121.223 -0.111 0.000 2.601 268 L HA 0.249 4.588 4.340 -0.001 0.000 0.277 268 L C 0.581 177.401 176.870 -0.083 0.000 1.219 268 L CA 0.338 55.124 54.840 -0.090 0.000 0.915 268 L CB 0.454 42.450 42.059 -0.105 0.000 1.160 268 L HN 0.315 nan 8.230 nan 0.000 0.494 269 Q N 4.416 124.184 119.800 -0.054 0.000 2.296 269 Q HA 0.220 4.560 4.340 -0.001 0.000 0.257 269 Q C -0.085 175.890 176.000 -0.043 0.000 0.942 269 Q CA 0.052 55.831 55.803 -0.040 0.000 0.939 269 Q CB 0.928 29.652 28.738 -0.023 0.000 1.198 269 Q HN 0.579 nan 8.270 nan 0.000 0.429 270 N N 0.904 119.573 118.700 -0.052 0.000 2.381 270 N HA 0.014 4.754 4.740 -0.001 0.000 0.257 270 N C -1.342 174.108 175.510 -0.100 0.000 1.409 270 N CA 0.070 53.075 53.050 -0.076 0.000 0.836 270 N CB 0.835 39.264 38.487 -0.097 0.000 1.384 270 N HN 0.545 nan 8.380 nan 0.000 0.490 271 T N -4.066 110.459 114.554 -0.048 0.000 2.916 271 T HA 0.772 5.121 4.350 -0.001 0.000 0.292 271 T C 0.972 175.685 174.700 0.022 0.000 1.064 271 T CA -0.063 62.020 62.100 -0.028 0.000 1.011 271 T CB 1.537 70.401 68.868 -0.006 0.000 1.152 271 T HN 0.252 nan 8.240 nan 0.000 0.510 272 G N 1.762 110.599 108.800 0.061 0.000 2.652 272 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.318 272 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.318 272 G C 0.830 175.788 174.900 0.096 0.000 1.295 272 G CA 0.948 46.103 45.100 0.092 0.000 0.999 272 G HN 1.082 nan 8.290 nan 0.000 0.548 273 K N 0.468 120.913 120.400 0.076 0.000 2.173 273 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 273 K C 2.135 178.774 176.600 0.064 0.000 1.046 273 K CA 2.085 58.413 56.287 0.067 0.000 0.929 273 K CB -0.307 32.218 32.500 0.042 0.000 0.720 273 K HN 0.520 nan 8.250 nan 0.000 0.453 274 N N -0.459 118.270 118.700 0.048 0.000 2.280 274 N HA 0.102 4.842 4.740 -0.001 0.000 0.192 274 N C -0.692 174.836 175.510 0.030 0.000 1.109 274 N CA -0.178 52.892 53.050 0.033 0.000 0.855 274 N CB 0.754 39.248 38.487 0.011 0.000 0.974 274 N HN 0.103 nan 8.380 nan 0.000 0.482 275 A N 1.013 123.860 122.820 0.045 0.000 2.515 275 A HA 0.048 4.368 4.320 -0.001 0.000 0.263 275 A C 0.613 178.281 177.584 0.139 0.000 1.096 275 A CA 0.356 52.387 52.037 -0.010 0.000 0.769 275 A CB 0.136 19.131 19.000 -0.008 0.000 1.040 275 A HN 0.361 nan 8.150 nan 0.000 0.505 276 E N 1.613 121.856 120.200 0.071 0.000 2.414 276 E HA 0.137 4.487 4.350 -0.001 0.000 0.208 276 E C -0.613 176.144 176.600 0.262 0.000 0.820 276 E CA 0.060 56.580 56.400 0.201 0.000 1.143 276 E CB 0.791 30.555 29.700 0.108 0.000 1.150 276 E HN 0.459 nan 8.360 nan 0.000 0.540 277 V N 2.547 122.502 119.914 0.069 0.000 2.370 277 V HA 0.348 4.468 4.120 -0.001 0.000 0.283 277 V C -0.897 175.179 176.094 -0.029 0.000 1.023 277 V CA -0.401 61.962 62.300 0.105 0.000 0.857 277 V CB 0.465 32.312 31.823 0.039 0.000 0.985 277 V HN 0.027 nan 8.190 nan 0.000 0.443 278 F N 2.186 122.216 119.950 0.134 0.000 2.575 278 F HA 0.827 5.353 4.527 -0.001 0.000 0.330 278 F C 0.434 176.324 175.800 0.151 0.000 1.056 278 F CA -0.979 57.129 58.000 0.180 0.000 0.964 278 F CB 1.829 40.987 39.000 0.263 0.000 1.258 278 F HN 0.468 nan 8.300 nan 0.000 0.484 279 A N 2.558 125.558 122.820 0.299 0.000 2.273 279 A HA 0.740 5.059 4.320 -0.001 0.000 0.315 279 A C -2.811 174.761 177.584 -0.021 0.000 1.256 279 A CA -1.731 50.381 52.037 0.125 0.000 0.851 279 A CB 0.277 19.330 19.000 0.088 0.000 1.172 279 A HN 0.322 nan 8.150 nan 0.000 0.508 280 P HA 0.250 nan 4.420 nan 0.000 0.280 280 P C -0.846 176.195 177.300 -0.432 0.000 1.244 280 P CA -0.064 62.659 63.100 -0.629 0.000 0.784 280 P CB 0.813 32.142 31.700 -0.617 0.000 0.913 281 Q N 1.323 120.824 119.800 -0.498 0.000 2.271 281 Q HA 0.256 4.596 4.340 -0.001 0.000 0.258 281 Q C 0.806 176.649 176.000 -0.262 0.000 0.936 281 Q CA -0.220 55.348 55.803 -0.392 0.000 0.909 281 Q CB 1.546 29.940 28.738 -0.572 0.000 1.253 281 Q HN 0.362 nan 8.270 nan 0.000 0.440 282 S N 1.691 117.284 115.700 -0.178 0.000 2.414 282 S HA -0.074 4.395 4.470 -0.001 0.000 0.227 282 S C 0.158 174.708 174.600 -0.084 0.000 1.022 282 S CA 1.177 59.306 58.200 -0.119 0.000 0.958 282 S CB 0.132 63.281 63.200 -0.084 0.000 0.797 282 S HN 0.783 nan 8.310 nan 0.000 0.493 283 D N -0.778 119.576 120.400 -0.076 0.000 2.653 283 D HA 0.451 5.091 4.640 -0.001 0.000 0.258 283 D C -3.056 173.228 176.300 -0.026 0.000 1.252 283 D CA -1.444 52.538 54.000 -0.030 0.000 0.777 283 D CB 0.322 41.110 40.800 -0.020 0.000 1.339 283 D HN -0.081 nan 8.370 nan 0.000 0.422 284 P HA 0.378 nan 4.420 nan 0.000 0.302 284 P C -1.032 176.334 177.300 0.110 0.000 1.307 284 P CA -0.641 62.483 63.100 0.041 0.000 0.754 284 P CB 0.448 32.171 31.700 0.039 0.000 1.298 285 N N -2.250 116.519 118.700 0.115 0.000 2.277 285 N HA 0.296 5.035 4.740 -0.001 0.000 0.286 285 N C -0.259 175.366 175.510 0.191 0.000 1.140 285 N CA -0.664 52.503 53.050 0.195 0.000 0.799 285 N CB 1.547 40.052 38.487 0.031 0.000 1.596 285 N HN 0.472 nan 8.380 nan 0.000 0.473 286 G N 0.115 109.123 108.800 0.346 0.000 2.544 286 G HA2 0.394 4.353 3.960 -0.001 0.000 0.242 286 G HA3 0.394 4.353 3.960 -0.001 0.000 0.242 286 G C -0.767 174.158 174.900 0.042 0.000 1.247 286 G CA -0.221 44.968 45.100 0.147 0.000 0.840 286 G HN 0.519 nan 8.290 nan 0.000 0.578 287 L N 1.836 123.071 121.223 0.019 0.000 2.441 287 L HA 0.651 4.991 4.340 -0.001 0.000 0.270 287 L C -1.181 175.693 176.870 0.006 0.000 0.973 287 L CA -0.733 54.112 54.840 0.008 0.000 0.842 287 L CB 1.684 43.749 42.059 0.010 0.000 1.239 287 L HN 0.373 nan 8.230 nan 0.000 0.406 288 I N 4.624 125.199 120.570 0.009 0.000 2.465 288 I HA 0.592 4.761 4.170 -0.001 0.000 0.291 288 I C -0.339 175.802 176.117 0.040 0.000 1.014 288 I CA -0.290 61.019 61.300 0.014 0.000 1.093 288 I CB 1.926 39.926 38.000 0.000 0.000 1.267 288 I HN 0.467 nan 8.210 nan 0.000 0.431 289 K N 4.700 125.128 120.400 0.046 0.000 2.477 289 K HA 0.920 5.239 4.320 -0.001 0.000 0.255 289 K C -1.440 175.206 176.600 0.078 0.000 0.952 289 K CA -0.772 55.556 56.287 0.068 0.000 0.826 289 K CB 2.693 35.222 32.500 0.049 0.000 1.331 289 K HN 0.867 nan 8.250 nan 0.000 0.437 290 C N -1.450 117.915 119.300 0.108 0.000 3.284 290 C HA 0.638 5.097 4.460 -0.001 0.000 0.338 290 C C -0.985 174.077 174.990 0.119 0.000 1.237 290 C CA -0.693 58.391 59.018 0.110 0.000 1.276 290 C CB 1.273 29.092 27.740 0.133 0.000 1.601 290 C HN 0.734 nan 8.230 nan 0.000 0.494 291 T N 2.104 116.716 114.554 0.097 0.000 2.809 291 T HA 0.659 5.008 4.350 -0.001 0.000 0.284 291 T C -0.554 174.202 174.700 0.092 0.000 0.992 291 T CA -0.340 61.809 62.100 0.081 0.000 0.957 291 T CB 1.460 70.358 68.868 0.050 0.000 0.942 291 T HN 0.821 nan 8.240 nan 0.000 0.439 292 V N 2.732 122.698 119.914 0.087 0.000 2.495 292 V HA 0.876 4.996 4.120 -0.001 0.000 0.298 292 V C 0.587 176.705 176.094 0.039 0.000 1.031 292 V CA -0.422 61.928 62.300 0.084 0.000 0.871 292 V CB 1.838 33.686 31.823 0.042 0.000 0.988 292 V HN 1.038 nan 8.190 nan 0.000 0.432 293 G N 3.724 112.548 108.800 0.041 0.000 3.140 293 G HA2 0.655 4.614 3.960 -0.001 0.000 0.271 293 G HA3 0.655 4.614 3.960 -0.001 0.000 0.271 293 G C -0.962 173.946 174.900 0.013 0.000 1.370 293 G CA -1.051 44.059 45.100 0.017 0.000 1.014 293 G HN 0.561 nan 8.290 nan 0.000 0.541 294 R N -0.022 120.480 120.500 0.004 0.000 2.410 294 R HA 0.474 4.813 4.340 -0.001 0.000 0.288 294 R C 0.593 176.903 176.300 0.016 0.000 1.051 294 R CA -0.201 55.900 56.100 0.003 0.000 1.021 294 R CB 1.469 31.764 30.300 -0.007 0.000 1.032 294 R HN 0.543 nan 8.270 nan 0.000 0.481 295 S N 0.607 116.320 115.700 0.021 0.000 2.592 295 S HA 0.040 4.510 4.470 -0.001 0.000 0.271 295 S C 0.866 175.476 174.600 0.016 0.000 1.326 295 S CA -0.468 57.748 58.200 0.025 0.000 1.024 295 S CB 1.179 64.399 63.200 0.033 0.000 0.921 295 S HN 0.672 nan 8.310 nan 0.000 0.527 296 S N 3.292 119.000 115.700 0.015 0.000 2.577 296 S HA 0.261 4.730 4.470 -0.001 0.000 0.219 296 S C 0.224 174.830 174.600 0.010 0.000 0.962 296 S CA -0.534 57.673 58.200 0.011 0.000 0.921 296 S CB -0.354 62.851 63.200 0.009 0.000 0.789 296 S HN 0.546 nan 8.310 nan 0.000 0.497 297 L N 2.486 123.716 121.223 0.012 0.000 2.367 297 L HA 0.422 4.762 4.340 -0.001 0.000 0.275 297 L C 1.196 178.071 176.870 0.009 0.000 1.129 297 L CA 0.205 55.052 54.840 0.011 0.000 0.839 297 L CB 0.812 42.878 42.059 0.013 0.000 1.133 297 L HN 0.230 nan 8.230 nan 0.000 0.453 298 K N 1.016 121.421 120.400 0.007 0.000 2.444 298 K HA 0.059 4.378 4.320 -0.001 0.000 0.193 298 K C 0.503 177.107 176.600 0.006 0.000 1.024 298 K CA 0.138 56.429 56.287 0.006 0.000 1.077 298 K CB 0.444 32.948 32.500 0.006 0.000 0.833 298 K HN 0.735 nan 8.250 nan 0.000 0.517 299 S N 0.000 115.704 115.700 0.007 0.000 2.498 299 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 299 S CA 0.000 58.204 58.200 0.007 0.000 1.107 299 S CB 0.000 63.204 63.200 0.006 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517