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 1kgz_1_A DATA FIRST_RESID 12 DATA SEQUENCE THQPILEKLF KSQSMTQEES HQLFAAIVRG ELEDSQLAAA LISMKMRGER DATA SEQUENCE PEEIAGAASA LLADAQPFPR PDYDFADIVG TGGDGTNSIN ISTASAFVAA DATA SEQUENCE SCGAKVAKHG NRSXXXXXAG SCDLLQAFGI RLDMSAEDSR QALDDLNVCF DATA SEQUENCE LFAPQYHTGF RHAMPVRQQL KTRTIFNVLG PLINPARPPK ALIGVYSPEL DATA SEQUENCE VLPIAQALKV LGYKNAAVVH GGGMDEVAIH TPTQVAELNN GEIESYQLSP DATA SEQUENCE QDFGLQSYSL NALQGGTPEE NRDILARLLQ GKGDAAHARQ VAANVALLLK DATA SEQUENCE LFGQDNLRHN AQLALETIRS GTAFERVTAL AAR 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.423 174.700 -0.462 0.000 1.109 12 T CA 0.000 61.903 62.100 -0.328 0.000 1.349 12 T CB 0.000 68.782 68.868 -0.144 0.000 0.612 13 H N 4.195 123.251 119.070 -0.023 0.000 2.421 13 H HA 0.235 4.789 4.556 -0.003 0.000 0.241 13 H C 1.113 176.405 175.328 -0.059 0.000 1.428 13 H CA -0.359 55.667 56.048 -0.037 0.000 1.136 13 H CB 1.321 31.059 29.762 -0.040 0.000 1.612 13 H HN 0.490 nan 8.280 nan 0.000 0.537 14 Q N 1.990 121.797 119.800 0.011 0.000 2.061 14 Q HA -0.046 4.293 4.340 -0.003 0.000 0.204 14 Q C -0.851 175.125 176.000 -0.041 0.000 0.984 14 Q CA 1.369 57.163 55.803 -0.016 0.000 0.846 14 Q CB -0.718 28.015 28.738 -0.008 0.000 0.902 14 Q HN 0.312 nan 8.270 nan 0.000 0.421 15 P HA -0.161 nan 4.420 nan 0.000 0.217 15 P C 0.779 178.047 177.300 -0.053 0.000 1.148 15 P CA 1.336 64.423 63.100 -0.021 0.000 0.834 15 P CB -0.072 31.634 31.700 0.010 0.000 0.783 16 I N -1.913 118.627 120.570 -0.050 0.000 2.333 16 I HA -0.147 4.021 4.170 -0.003 0.000 0.246 16 I C 2.214 178.201 176.117 -0.216 0.000 1.106 16 I CA 0.936 62.178 61.300 -0.097 0.000 1.411 16 I CB -0.574 37.376 38.000 -0.084 0.000 1.082 16 I HN -0.105 nan 8.210 nan 0.000 0.420 17 L N 0.490 121.532 121.223 -0.301 0.000 2.042 17 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 17 L C 2.612 178.856 176.870 -1.043 0.000 1.076 17 L CA 1.311 55.732 54.840 -0.698 0.000 0.749 17 L CB -0.691 40.998 42.059 -0.616 0.000 0.893 17 L HN 0.276 nan 8.230 nan 0.000 0.432 18 E N 0.267 120.159 120.200 -0.514 0.000 2.150 18 E HA -0.230 4.119 4.350 -0.003 0.000 0.193 18 E C 2.053 178.556 176.600 -0.162 0.000 0.985 18 E CA 0.908 57.152 56.400 -0.260 0.000 0.814 18 E CB -0.085 29.578 29.700 -0.062 0.000 0.752 18 E HN 0.432 nan 8.360 nan 0.000 0.466 19 K N 0.879 121.180 120.400 -0.165 0.000 2.057 19 K HA -0.096 4.223 4.320 -0.003 0.000 0.207 19 K C 2.313 178.870 176.600 -0.071 0.000 1.049 19 K CA 0.727 56.964 56.287 -0.083 0.000 0.931 19 K CB -0.055 32.402 32.500 -0.071 0.000 0.714 19 K HN 0.040 nan 8.250 nan 0.000 0.440 20 L N 0.038 121.165 121.223 -0.159 0.000 2.017 20 L HA -0.137 4.202 4.340 -0.003 0.000 0.208 20 L C 2.143 179.094 176.870 0.134 0.000 1.073 20 L CA 1.337 56.142 54.840 -0.057 0.000 0.745 20 L CB -0.393 41.592 42.059 -0.123 0.000 0.894 20 L HN 0.229 nan 8.230 nan 0.000 0.432 21 F N -0.022 119.935 119.950 0.010 0.000 2.583 21 F HA -0.152 4.374 4.527 -0.003 0.000 0.297 21 F C 1.749 177.554 175.800 0.008 0.000 1.131 21 F CA 0.405 58.410 58.000 0.009 0.000 1.467 21 F CB -0.165 38.839 39.000 0.007 0.000 1.097 21 F HN 0.081 nan 8.300 nan 0.000 0.586 22 K N -0.052 120.448 120.400 0.167 0.000 2.440 22 K HA 0.138 4.457 4.320 -0.003 0.000 0.206 22 K C 0.513 177.155 176.600 0.070 0.000 1.025 22 K CA 0.046 56.391 56.287 0.097 0.000 1.135 22 K CB 0.456 32.993 32.500 0.062 0.000 0.856 22 K HN -0.074 nan 8.250 nan 0.000 0.502 23 S N 1.487 117.236 115.700 0.082 0.000 3.641 23 S HA -0.185 4.284 4.470 -0.003 0.000 0.346 23 S C -0.375 174.249 174.600 0.039 0.000 1.074 23 S CA 0.832 59.067 58.200 0.059 0.000 1.026 23 S CB -1.277 61.952 63.200 0.047 0.000 0.908 23 S HN 0.491 nan 8.310 nan 0.000 0.479 24 Q N 1.074 120.893 119.800 0.033 0.000 2.312 24 Q HA 0.557 4.896 4.340 -0.003 0.000 0.263 24 Q C 0.140 176.147 176.000 0.011 0.000 0.995 24 Q CA -0.460 55.353 55.803 0.016 0.000 0.853 24 Q CB 1.819 30.562 28.738 0.008 0.000 1.300 24 Q HN 0.502 nan 8.270 nan 0.000 0.448 25 S N 2.360 118.065 115.700 0.008 0.000 2.584 25 S HA 0.507 4.975 4.470 -0.003 0.000 0.273 25 S C 0.203 174.803 174.600 0.000 0.000 1.311 25 S CA -0.700 57.505 58.200 0.007 0.000 1.034 25 S CB 0.705 63.908 63.200 0.005 0.000 0.939 25 S HN 0.505 nan 8.310 nan 0.000 0.513 26 M N 2.439 122.041 119.600 0.003 0.000 2.197 26 M HA 0.317 4.795 4.480 -0.003 0.000 0.305 26 M C 0.923 177.223 176.300 0.000 0.000 1.162 26 M CA -0.717 54.583 55.300 -0.001 0.000 1.099 26 M CB 0.659 33.265 32.600 0.009 0.000 1.430 26 M HN 0.906 nan 8.290 nan 0.000 0.481 27 T N -2.287 112.266 114.554 -0.002 0.000 2.824 27 T HA 0.125 4.473 4.350 -0.003 0.000 0.277 27 T C 0.732 175.435 174.700 0.005 0.000 0.975 27 T CA -0.671 61.428 62.100 -0.003 0.000 0.966 27 T CB 1.158 70.022 68.868 -0.007 0.000 1.054 27 T HN 0.809 nan 8.240 nan 0.000 0.533 28 Q N -0.196 119.606 119.800 0.003 0.000 2.084 28 Q HA -0.202 4.137 4.340 -0.003 0.000 0.202 28 Q C 2.080 178.105 176.000 0.042 0.000 0.978 28 Q CA 1.969 57.781 55.803 0.015 0.000 0.844 28 Q CB -0.192 28.550 28.738 0.007 0.000 0.898 28 Q HN 0.841 nan 8.270 nan 0.000 0.426 29 E N 0.621 120.828 120.200 0.011 0.000 2.107 29 E HA -0.175 4.174 4.350 -0.003 0.000 0.191 29 E C 1.574 178.189 176.600 0.025 0.000 0.982 29 E CA 1.603 58.001 56.400 -0.002 0.000 0.809 29 E CB 0.013 29.686 29.700 -0.044 0.000 0.756 29 E HN 0.457 nan 8.360 nan 0.000 0.459 30 E N -0.469 119.735 120.200 0.007 0.000 2.110 30 E HA -0.145 4.203 4.350 -0.003 0.000 0.193 30 E C 1.961 178.563 176.600 0.004 0.000 0.988 30 E CA 1.118 57.508 56.400 -0.017 0.000 0.804 30 E CB -0.150 29.538 29.700 -0.021 0.000 0.745 30 E HN 0.167 nan 8.360 nan 0.000 0.458 31 S N -0.472 115.263 115.700 0.060 0.000 2.383 31 S HA -0.203 4.266 4.470 -0.003 0.000 0.227 31 S C 1.871 176.593 174.600 0.203 0.000 1.026 31 S CA 1.305 59.587 58.200 0.137 0.000 0.981 31 S CB -0.194 63.055 63.200 0.081 0.000 0.818 31 S HN 0.399 nan 8.310 nan 0.000 0.472 32 H N 0.093 119.186 119.070 0.040 0.000 2.353 32 H HA -0.038 4.516 4.556 -0.003 0.000 0.300 32 H C 2.308 177.656 175.328 0.033 0.000 1.090 32 H CA 2.061 58.134 56.048 0.041 0.000 1.327 32 H CB -0.040 29.726 29.762 0.006 0.000 1.383 32 H HN 0.334 nan 8.280 nan 0.000 0.508 33 Q N 0.008 119.891 119.800 0.138 0.000 2.016 33 Q HA -0.092 4.246 4.340 -0.003 0.000 0.200 33 Q C 2.304 178.192 176.000 -0.186 0.000 0.978 33 Q CA 1.340 57.107 55.803 -0.061 0.000 0.833 33 Q CB -0.431 28.124 28.738 -0.305 0.000 0.895 33 Q HN 0.392 nan 8.270 nan 0.000 0.427 34 L N -0.466 120.626 121.223 -0.218 0.000 1.990 34 L HA -0.187 4.152 4.340 -0.003 0.000 0.213 34 L C 1.755 178.522 176.870 -0.171 0.000 1.072 34 L CA 1.885 56.596 54.840 -0.215 0.000 0.755 34 L CB -0.651 41.303 42.059 -0.175 0.000 0.889 34 L HN 0.238 nan 8.230 nan 0.000 0.432 35 F N -0.629 119.277 119.950 -0.073 0.000 2.502 35 F HA 0.001 4.526 4.527 -0.004 0.000 0.298 35 F C 2.318 178.111 175.800 -0.013 0.000 1.111 35 F CA 0.816 58.789 58.000 -0.046 0.000 1.445 35 F CB -0.880 38.057 39.000 -0.105 0.000 1.081 35 F HN 0.202 nan 8.300 nan 0.000 0.558 36 A N 0.007 122.890 122.820 0.106 0.000 1.872 36 A HA 0.008 4.326 4.320 -0.003 0.000 0.214 36 A C 2.429 180.079 177.584 0.110 0.000 1.187 36 A CA 1.442 53.536 52.037 0.096 0.000 0.614 36 A CB -1.171 17.901 19.000 0.119 0.000 0.826 36 A HN 0.258 nan 8.150 nan 0.000 0.442 37 A N -0.144 122.739 122.820 0.106 0.000 1.972 37 A HA -0.052 4.266 4.320 -0.003 0.000 0.219 37 A C 2.099 179.738 177.584 0.091 0.000 1.169 37 A CA 1.439 53.551 52.037 0.125 0.000 0.635 37 A CB -0.574 18.546 19.000 0.200 0.000 0.810 37 A HN 0.500 nan 8.150 nan 0.000 0.446 38 I N 0.246 120.841 120.570 0.041 0.000 2.142 38 I HA -0.217 3.951 4.170 -0.003 0.000 0.240 38 I C 2.416 178.616 176.117 0.139 0.000 1.078 38 I CA 1.670 62.996 61.300 0.043 0.000 1.343 38 I CB -0.302 37.657 38.000 -0.068 0.000 1.046 38 I HN 0.317 nan 8.210 nan 0.000 0.405 39 V N -1.369 118.639 119.914 0.157 0.000 3.078 39 V HA -0.128 3.991 4.120 -0.003 0.000 0.265 39 V C 1.965 178.114 176.094 0.091 0.000 1.122 39 V CA 1.299 63.678 62.300 0.133 0.000 1.141 39 V CB -1.008 30.915 31.823 0.166 0.000 0.735 39 V HN 0.353 nan 8.190 nan 0.000 0.498 40 R N 0.732 121.331 120.500 0.164 0.000 2.334 40 R HA 0.371 4.709 4.340 -0.003 0.000 0.216 40 R C 1.666 178.160 176.300 0.323 0.000 0.905 40 R CA 0.529 56.741 56.100 0.186 0.000 1.064 40 R CB 0.279 30.655 30.300 0.128 0.000 1.046 40 R HN 0.688 nan 8.270 nan 0.000 0.508 41 G N 1.693 110.754 108.800 0.435 0.000 2.160 41 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.251 41 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.251 41 G C 0.448 175.364 174.900 0.028 0.000 1.008 41 G CA 0.440 45.629 45.100 0.149 0.000 0.724 41 G HN 0.472 nan 8.290 nan 0.000 0.514 42 E N -1.146 119.095 120.200 0.068 0.000 2.482 42 E HA 0.177 4.525 4.350 -0.003 0.000 0.196 42 E C 0.725 177.334 176.600 0.016 0.000 1.047 42 E CA 0.244 56.666 56.400 0.036 0.000 0.869 42 E CB 0.287 30.021 29.700 0.056 0.000 0.836 42 E HN 0.481 nan 8.360 nan 0.000 0.520 43 L N 1.367 122.597 121.223 0.012 0.000 2.334 43 L HA 0.174 4.513 4.340 -0.003 0.000 0.272 43 L C 0.490 177.351 176.870 -0.015 0.000 1.020 43 L CA -0.484 54.357 54.840 0.002 0.000 0.812 43 L CB 1.347 43.406 42.059 0.000 0.000 1.264 43 L HN -0.165 nan 8.230 nan 0.000 0.439 44 E N 0.589 120.784 120.200 -0.009 0.000 2.345 44 E HA 0.055 4.403 4.350 -0.003 0.000 0.259 44 E C -0.022 176.571 176.600 -0.012 0.000 1.117 44 E CA -0.392 55.999 56.400 -0.015 0.000 0.913 44 E CB 0.791 30.488 29.700 -0.004 0.000 1.057 44 E HN 0.493 nan 8.360 nan 0.000 0.432 45 D N 0.745 121.134 120.400 -0.019 0.000 2.116 45 D HA -0.173 4.466 4.640 -0.003 0.000 0.193 45 D C 1.931 178.230 176.300 -0.002 0.000 0.998 45 D CA 2.093 56.083 54.000 -0.016 0.000 0.836 45 D CB -0.197 40.591 40.800 -0.020 0.000 0.951 45 D HN 0.438 nan 8.370 nan 0.000 0.449 46 S N 0.167 115.869 115.700 0.002 0.000 2.368 46 S HA -0.235 4.233 4.470 -0.003 0.000 0.225 46 S C 1.934 176.556 174.600 0.036 0.000 1.030 46 S CA 1.042 59.248 58.200 0.010 0.000 0.999 46 S CB -0.565 62.638 63.200 0.006 0.000 0.844 46 S HN 0.332 nan 8.310 nan 0.000 0.459 47 Q N 0.694 120.522 119.800 0.047 0.000 2.020 47 Q HA -0.004 4.334 4.340 -0.003 0.000 0.202 47 Q C 2.335 178.375 176.000 0.066 0.000 0.982 47 Q CA 1.409 57.261 55.803 0.083 0.000 0.838 47 Q CB -0.527 28.245 28.738 0.058 0.000 0.899 47 Q HN 0.498 nan 8.270 nan 0.000 0.423 48 L N 0.896 122.134 121.223 0.026 0.000 2.081 48 L HA -0.179 4.159 4.340 -0.003 0.000 0.212 48 L C 2.076 178.971 176.870 0.041 0.000 1.080 48 L CA 2.175 57.021 54.840 0.011 0.000 0.754 48 L CB -0.747 41.314 42.059 0.003 0.000 0.893 48 L HN 0.165 nan 8.230 nan 0.000 0.433 49 A N -0.822 122.024 122.820 0.043 0.000 1.929 49 A HA 0.101 4.420 4.320 -0.003 0.000 0.216 49 A C 2.428 180.052 177.584 0.067 0.000 1.176 49 A CA 1.307 53.372 52.037 0.048 0.000 0.628 49 A CB -0.959 18.055 19.000 0.023 0.000 0.816 49 A HN 0.554 nan 8.150 nan 0.000 0.444 50 A N -0.029 122.845 122.820 0.090 0.000 1.930 50 A HA 0.230 4.548 4.320 -0.003 0.000 0.217 50 A C 2.458 180.207 177.584 0.274 0.000 1.175 50 A CA 1.838 53.956 52.037 0.135 0.000 0.627 50 A CB -0.890 18.208 19.000 0.163 0.000 0.815 50 A HN 0.911 nan 8.150 nan 0.000 0.443 51 A N -0.318 122.628 122.820 0.210 0.000 1.858 51 A HA -0.009 4.309 4.320 -0.003 0.000 0.216 51 A C 1.973 179.623 177.584 0.109 0.000 1.190 51 A CA 1.717 53.828 52.037 0.124 0.000 0.617 51 A CB -0.658 18.327 19.000 -0.024 0.000 0.827 51 A HN 0.381 nan 8.150 nan 0.000 0.443 52 L N -0.092 121.191 121.223 0.099 0.000 2.079 52 L HA -0.159 4.180 4.340 -0.003 0.000 0.210 52 L C 2.311 179.249 176.870 0.113 0.000 1.081 52 L CA 1.310 56.226 54.840 0.126 0.000 0.752 52 L CB -0.652 41.500 42.059 0.155 0.000 0.896 52 L HN 0.337 nan 8.230 nan 0.000 0.433 53 I N -1.008 119.622 120.570 0.098 0.000 2.406 53 I HA -0.157 4.012 4.170 -0.003 0.000 0.249 53 I C 2.551 178.718 176.117 0.085 0.000 1.122 53 I CA 1.401 62.747 61.300 0.076 0.000 1.431 53 I CB -1.234 36.793 38.000 0.045 0.000 1.087 53 I HN 0.356 nan 8.210 nan 0.000 0.424 54 S N 0.788 116.564 115.700 0.126 0.000 2.383 54 S HA -0.145 4.324 4.470 -0.003 0.000 0.227 54 S C 2.017 176.685 174.600 0.114 0.000 1.026 54 S CA 0.991 59.282 58.200 0.150 0.000 0.981 54 S CB -0.498 62.881 63.200 0.298 0.000 0.818 54 S HN 0.349 nan 8.310 nan 0.000 0.472 55 M N 1.452 121.116 119.600 0.107 0.000 2.156 55 M HA -0.015 4.463 4.480 -0.003 0.000 0.264 55 M C 2.535 178.877 176.300 0.070 0.000 1.067 55 M CA 1.507 56.859 55.300 0.085 0.000 1.131 55 M CB -0.392 32.268 32.600 0.100 0.000 1.368 55 M HN 0.370 nan 8.290 nan 0.000 0.416 56 K N 1.098 121.543 120.400 0.075 0.000 1.991 56 K HA -0.179 4.139 4.320 -0.003 0.000 0.212 56 K C 1.897 178.528 176.600 0.051 0.000 1.049 56 K CA 1.763 58.089 56.287 0.064 0.000 0.932 56 K CB -0.133 32.408 32.500 0.068 0.000 0.717 56 K HN 0.237 nan 8.250 nan 0.000 0.441 57 M N 0.221 119.851 119.600 0.049 0.000 2.149 57 M HA -0.196 4.283 4.480 -0.003 0.000 0.261 57 M C 2.485 178.807 176.300 0.036 0.000 1.064 57 M CA 1.742 57.065 55.300 0.039 0.000 1.102 57 M CB -0.255 32.367 32.600 0.036 0.000 1.369 57 M HN 0.231 nan 8.290 nan 0.000 0.408 58 R N 0.442 120.967 120.500 0.042 0.000 2.093 58 R HA 0.052 4.390 4.340 -0.003 0.000 0.224 58 R C 0.105 176.421 176.300 0.027 0.000 1.101 58 R CA 1.202 57.324 56.100 0.035 0.000 0.979 58 R CB 0.233 30.558 30.300 0.041 0.000 0.877 58 R HN 0.402 nan 8.270 nan 0.000 0.441 59 G N 1.909 110.726 108.800 0.028 0.000 3.224 59 G HA2 -0.138 3.821 3.960 -0.003 0.000 0.684 59 G HA3 -0.138 3.821 3.960 -0.003 0.000 0.684 59 G C -1.378 173.528 174.900 0.010 0.000 1.180 59 G CA -0.545 44.566 45.100 0.018 0.000 1.099 59 G HN 0.324 nan 8.290 nan 0.000 0.476 60 E N 1.607 121.811 120.200 0.007 0.000 2.452 60 E HA 0.300 4.649 4.350 -0.003 0.000 0.261 60 E C 1.161 177.746 176.600 -0.024 0.000 0.987 60 E CA 0.468 56.863 56.400 -0.009 0.000 0.926 60 E CB 0.596 30.281 29.700 -0.024 0.000 0.934 60 E HN 0.600 nan 8.360 nan 0.000 0.452 61 R N 3.967 124.451 120.500 -0.027 0.000 2.536 61 R HA 0.194 4.532 4.340 -0.003 0.000 0.279 61 R C -1.695 174.576 176.300 -0.047 0.000 1.001 61 R CA -1.932 54.149 56.100 -0.032 0.000 1.027 61 R CB 0.457 30.744 30.300 -0.021 0.000 1.096 61 R HN 0.364 nan 8.270 nan 0.000 0.502 62 P HA -0.269 nan 4.420 nan 0.000 0.216 62 P C 0.946 178.215 177.300 -0.052 0.000 1.157 62 P CA 1.421 64.489 63.100 -0.054 0.000 0.880 62 P CB 0.170 31.843 31.700 -0.045 0.000 0.791 63 E N 0.471 120.648 120.200 -0.038 0.000 2.153 63 E HA -0.226 4.123 4.350 -0.003 0.000 0.194 63 E C 1.619 178.194 176.600 -0.041 0.000 0.988 63 E CA 1.403 57.784 56.400 -0.031 0.000 0.811 63 E CB -1.000 28.689 29.700 -0.020 0.000 0.746 63 E HN 0.403 nan 8.360 nan 0.000 0.466 64 E N 0.815 120.984 120.200 -0.051 0.000 2.072 64 E HA -0.041 4.308 4.350 -0.003 0.000 0.190 64 E C 2.403 178.912 176.600 -0.152 0.000 0.982 64 E CA 0.929 57.288 56.400 -0.068 0.000 0.803 64 E CB -0.143 29.530 29.700 -0.044 0.000 0.755 64 E HN 0.288 nan 8.360 nan 0.000 0.453 65 I N 1.309 121.789 120.570 -0.150 0.000 2.286 65 I HA -0.251 3.918 4.170 -0.003 0.000 0.248 65 I C 2.554 178.560 176.117 -0.184 0.000 1.115 65 I CA 0.878 62.056 61.300 -0.202 0.000 1.392 65 I CB -0.275 37.636 38.000 -0.148 0.000 1.065 65 I HN 0.076 nan 8.210 nan 0.000 0.418 66 A N 0.928 123.681 122.820 -0.111 0.000 1.873 66 A HA -0.096 4.223 4.320 -0.003 0.000 0.215 66 A C 2.455 179.999 177.584 -0.066 0.000 1.186 66 A CA 1.791 53.788 52.037 -0.066 0.000 0.616 66 A CB -1.430 17.553 19.000 -0.028 0.000 0.823 66 A HN 0.437 nan 8.150 nan 0.000 0.442 67 G N -0.424 108.341 108.800 -0.059 0.000 2.440 67 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.218 67 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.218 67 G C 1.751 176.572 174.900 -0.132 0.000 1.154 67 G CA 1.645 46.743 45.100 -0.003 0.000 0.767 67 G HN 0.788 nan 8.290 nan 0.000 0.552 68 A N 1.327 123.953 122.820 -0.323 0.000 1.845 68 A HA 0.235 4.553 4.320 -0.003 0.000 0.215 68 A C 2.877 180.233 177.584 -0.380 0.000 1.195 68 A CA 2.552 54.206 52.037 -0.639 0.000 0.616 68 A CB -1.061 17.132 19.000 -1.344 0.000 0.832 68 A HN 0.891 nan 8.150 nan 0.000 0.443 69 A N -0.791 121.864 122.820 -0.275 0.000 1.908 69 A HA -0.161 4.158 4.320 -0.003 0.000 0.218 69 A C 2.496 180.028 177.584 -0.086 0.000 1.181 69 A CA 2.401 54.361 52.037 -0.129 0.000 0.627 69 A CB -1.111 17.840 19.000 -0.082 0.000 0.818 69 A HN 0.636 nan 8.150 nan 0.000 0.445 70 S N -0.479 115.167 115.700 -0.090 0.000 2.374 70 S HA -0.116 4.352 4.470 -0.003 0.000 0.227 70 S C 2.150 176.637 174.600 -0.188 0.000 1.037 70 S CA 1.795 59.973 58.200 -0.037 0.000 1.024 70 S CB -0.523 62.749 63.200 0.119 0.000 0.861 70 S HN 0.864 nan 8.310 nan 0.000 0.456 71 A N 1.865 124.402 122.820 -0.471 0.000 1.845 71 A HA 0.029 4.348 4.320 -0.003 0.000 0.215 71 A C 2.221 179.726 177.584 -0.132 0.000 1.195 71 A CA 1.620 53.327 52.037 -0.550 0.000 0.616 71 A CB -1.036 17.712 19.000 -0.420 0.000 0.832 71 A HN 0.580 nan 8.150 nan 0.000 0.443 72 L N -0.725 120.495 121.223 -0.004 0.000 2.043 72 L HA -0.239 4.099 4.340 -0.003 0.000 0.212 72 L C 2.618 179.542 176.870 0.091 0.000 1.075 72 L CA 1.356 56.292 54.840 0.159 0.000 0.752 72 L CB -0.840 41.408 42.059 0.315 0.000 0.891 72 L HN 0.358 nan 8.230 nan 0.000 0.432 73 L N -0.158 121.090 121.223 0.042 0.000 2.083 73 L HA -0.174 4.164 4.340 -0.003 0.000 0.209 73 L C 2.897 179.749 176.870 -0.030 0.000 1.083 73 L CA 1.052 55.886 54.840 -0.010 0.000 0.752 73 L CB -0.611 41.441 42.059 -0.011 0.000 0.899 73 L HN 0.249 nan 8.230 nan 0.000 0.433 74 A N -0.566 122.251 122.820 -0.004 0.000 1.972 74 A HA -0.272 4.047 4.320 -0.003 0.000 0.219 74 A C 2.137 179.726 177.584 0.010 0.000 1.169 74 A CA 2.005 54.055 52.037 0.022 0.000 0.635 74 A CB -0.491 18.551 19.000 0.071 0.000 0.810 74 A HN 0.514 nan 8.150 nan 0.000 0.446 75 D N 0.095 120.495 120.400 -0.001 0.000 2.249 75 D HA 0.128 4.767 4.640 -0.003 0.000 0.205 75 D C 1.034 177.297 176.300 -0.061 0.000 0.962 75 D CA 0.735 54.732 54.000 -0.004 0.000 0.860 75 D CB -0.208 40.613 40.800 0.034 0.000 0.955 75 D HN 0.347 nan 8.370 nan 0.000 0.505 76 A N 1.412 124.139 122.820 -0.155 0.000 2.520 76 A HA 0.043 4.361 4.320 -0.003 0.000 0.235 76 A C 0.568 178.105 177.584 -0.078 0.000 1.065 76 A CA -0.076 51.793 52.037 -0.279 0.000 0.764 76 A CB 0.266 18.953 19.000 -0.521 0.000 1.002 76 A HN 0.222 nan 8.150 nan 0.000 0.502 77 Q N 1.358 121.160 119.800 0.002 0.000 2.432 77 Q HA 0.226 4.564 4.340 -0.003 0.000 0.264 77 Q C -1.960 174.156 176.000 0.194 0.000 1.035 77 Q CA -1.133 54.721 55.803 0.085 0.000 0.908 77 Q CB -0.058 28.696 28.738 0.026 0.000 1.280 77 Q HN 0.634 nan 8.270 nan 0.000 0.455 78 P HA 0.229 nan 4.420 nan 0.000 0.274 78 P C -1.079 176.391 177.300 0.284 0.000 1.237 78 P CA -0.137 63.057 63.100 0.158 0.000 0.793 78 P CB 0.521 32.265 31.700 0.074 0.000 0.977 79 F N 2.733 122.720 119.950 0.061 0.000 2.607 79 F HA 0.348 4.874 4.527 -0.001 0.000 0.322 79 F C -2.387 173.406 175.800 -0.013 0.000 1.176 79 F CA -2.371 55.655 58.000 0.044 0.000 0.977 79 F CB 1.918 40.894 39.000 -0.040 0.000 1.242 79 F HN 0.134 nan 8.300 nan 0.000 0.465 80 P HA 0.018 nan 4.420 nan 0.000 0.263 80 P C -0.626 176.427 177.300 -0.412 0.000 1.345 80 P CA -0.005 62.823 63.100 -0.453 0.000 1.119 80 P CB 0.237 31.672 31.700 -0.442 0.000 1.363 81 R N 5.825 126.306 120.500 -0.030 0.000 2.351 81 R HA 0.173 4.512 4.340 -0.003 0.000 0.318 81 R C -1.599 174.646 176.300 -0.091 0.000 1.055 81 R CA -1.253 54.910 56.100 0.105 0.000 0.968 81 R CB 0.226 30.629 30.300 0.173 0.000 0.974 81 R HN 0.343 nan 8.270 nan 0.000 0.439 82 P HA 0.058 nan 4.420 nan 0.000 0.277 82 P C -0.668 176.411 177.300 -0.368 0.000 1.276 82 P CA -0.276 62.536 63.100 -0.480 0.000 0.788 82 P CB 0.835 31.910 31.700 -1.042 0.000 1.114 83 D N -1.525 118.642 120.400 -0.388 0.000 2.323 83 D HA 0.014 4.652 4.640 -0.003 0.000 0.218 83 D C 0.877 177.142 176.300 -0.060 0.000 0.973 83 D CA 0.664 54.574 54.000 -0.150 0.000 0.890 83 D CB -0.527 40.237 40.800 -0.059 0.000 1.011 83 D HN 0.511 nan 8.370 nan 0.000 0.499 84 Y N 1.364 121.735 120.300 0.118 0.000 2.469 84 Y HA 0.143 4.691 4.550 -0.003 0.000 0.353 84 Y C 0.443 176.494 175.900 0.250 0.000 1.269 84 Y CA -0.737 57.452 58.100 0.147 0.000 1.504 84 Y CB 0.108 38.642 38.460 0.123 0.000 1.369 84 Y HN -0.295 nan 8.280 nan 0.000 0.654 85 D N 1.872 122.589 120.400 0.530 0.000 2.348 85 D HA 0.242 4.881 4.640 -0.003 0.000 0.253 85 D C -0.643 176.065 176.300 0.681 0.000 1.161 85 D CA 0.307 54.561 54.000 0.422 0.000 0.876 85 D CB 0.602 41.541 40.800 0.232 0.000 1.160 85 D HN 0.579 nan 8.370 nan 0.000 0.459 86 F N -0.080 120.047 119.950 0.296 0.000 2.715 86 F HA 0.832 5.358 4.527 -0.001 0.000 0.318 86 F C -1.217 174.704 175.800 0.203 0.000 1.141 86 F CA -1.021 57.194 58.000 0.358 0.000 0.950 86 F CB 1.180 40.387 39.000 0.346 0.000 1.374 86 F HN 0.336 nan 8.300 nan 0.000 0.477 87 A N 0.362 123.304 122.820 0.204 0.000 2.529 87 A HA 0.649 4.968 4.320 -0.003 0.000 0.296 87 A C -2.236 175.389 177.584 0.069 0.000 1.205 87 A CA -0.564 51.461 52.037 -0.021 0.000 0.671 87 A CB 1.499 20.552 19.000 0.089 0.000 1.301 87 A HN 0.825 nan 8.150 nan 0.000 0.450 88 D N -0.340 120.069 120.400 0.016 0.000 2.481 88 D HA 0.573 5.212 4.640 -0.003 0.000 0.244 88 D C -1.776 174.542 176.300 0.030 0.000 1.057 88 D CA -0.096 53.919 54.000 0.026 0.000 0.848 88 D CB 1.880 42.677 40.800 -0.006 0.000 1.388 88 D HN 0.471 nan 8.370 nan 0.000 0.475 89 I N 4.246 124.837 120.570 0.035 0.000 2.563 89 I HA 0.443 4.612 4.170 -0.003 0.000 0.276 89 I C -1.885 174.250 176.117 0.030 0.000 1.074 89 I CA -0.556 60.764 61.300 0.034 0.000 1.124 89 I CB 0.903 38.931 38.000 0.047 0.000 1.225 89 I HN 0.102 nan 8.210 nan 0.000 0.482 90 V N 6.107 126.030 119.914 0.015 0.000 3.087 90 V HA 0.997 5.116 4.120 -0.003 0.000 0.306 90 V C -0.416 175.685 176.094 0.012 0.000 1.187 90 V CA 0.108 62.421 62.300 0.021 0.000 0.999 90 V CB 2.126 33.962 31.823 0.021 0.000 1.049 90 V HN 0.766 nan 8.190 nan 0.000 0.431 91 G N 1.067 109.883 108.800 0.028 0.000 2.605 91 G HA2 0.483 4.441 3.960 -0.003 0.000 0.296 91 G HA3 0.483 4.441 3.960 -0.003 0.000 0.296 91 G C 0.714 175.645 174.900 0.051 0.000 1.304 91 G CA 0.300 45.417 45.100 0.029 0.000 0.941 91 G HN 1.286 nan 8.290 nan 0.000 0.475 92 T N -1.733 112.855 114.554 0.057 0.000 2.881 92 T HA 0.303 4.652 4.350 -0.003 0.000 0.270 92 T C 1.654 176.454 174.700 0.167 0.000 1.068 92 T CA 1.454 63.621 62.100 0.112 0.000 1.131 92 T CB -0.705 68.231 68.868 0.113 0.000 0.871 92 T HN 2.481 nan 8.240 nan 0.000 0.479 93 G N 0.690 109.581 108.800 0.151 0.000 2.698 93 G HA2 0.276 4.235 3.960 -0.003 0.000 0.233 93 G HA3 0.276 4.235 3.960 -0.003 0.000 0.233 93 G C 0.596 175.599 174.900 0.172 0.000 1.352 93 G CA 0.057 45.239 45.100 0.138 0.000 0.879 93 G HN 1.789 nan 8.290 nan 0.000 0.567 94 G N -0.918 107.945 108.800 0.106 0.000 2.366 94 G HA2 0.006 3.965 3.960 -0.003 0.000 0.299 94 G HA3 0.006 3.965 3.960 -0.003 0.000 0.299 94 G C 0.678 175.619 174.900 0.069 0.000 1.020 94 G CA 1.301 46.435 45.100 0.057 0.000 1.026 94 G HN 2.117 nan 8.290 nan 0.000 0.512 95 D N -1.139 119.330 120.400 0.115 0.000 2.355 95 D HA 0.295 4.933 4.640 -0.003 0.000 0.218 95 D C 1.994 178.353 176.300 0.098 0.000 1.004 95 D CA 1.042 55.135 54.000 0.156 0.000 0.880 95 D CB -0.385 40.511 40.800 0.160 0.000 0.911 95 D HN 1.540 nan 8.370 nan 0.000 0.528 96 G N 0.472 109.302 108.800 0.050 0.000 2.579 96 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.222 96 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.222 96 G C 0.679 175.597 174.900 0.030 0.000 1.201 96 G CA 0.395 45.513 45.100 0.030 0.000 0.710 96 G HN 0.811 nan 8.290 nan 0.000 0.516 97 T N 0.743 115.322 114.554 0.043 0.000 2.775 97 T HA 0.455 4.804 4.350 -0.003 0.000 0.287 97 T C 0.335 175.049 174.700 0.024 0.000 0.909 97 T CA 0.214 62.331 62.100 0.027 0.000 1.081 97 T CB 0.897 69.783 68.868 0.030 0.000 0.891 97 T HN 0.586 nan 8.240 nan 0.000 0.544 98 N N 3.739 122.448 118.700 0.014 0.000 2.386 98 N HA -0.026 4.712 4.740 -0.003 0.000 0.273 98 N C -0.581 174.934 175.510 0.009 0.000 1.331 98 N CA 0.420 53.477 53.050 0.011 0.000 0.891 98 N CB 0.087 38.578 38.487 0.007 0.000 1.139 98 N HN 0.703 nan 8.380 nan 0.000 0.487 99 S N 2.724 118.429 115.700 0.009 0.000 2.811 99 S HA 0.576 5.044 4.470 -0.003 0.000 0.311 99 S C 0.330 174.917 174.600 -0.021 0.000 1.152 99 S CA -0.871 57.329 58.200 -0.001 0.000 0.864 99 S CB 0.937 64.144 63.200 0.013 0.000 1.226 99 S HN 0.548 nan 8.310 nan 0.000 0.541 100 I N -0.664 119.870 120.570 -0.059 0.000 3.110 100 I HA 0.456 4.624 4.170 -0.003 0.000 0.314 100 I C -0.337 175.753 176.117 -0.044 0.000 1.020 100 I CA -0.708 60.540 61.300 -0.086 0.000 1.169 100 I CB 0.307 38.180 38.000 -0.212 0.000 1.437 100 I HN 0.508 nan 8.210 nan 0.000 0.595 101 N N 2.593 121.277 118.700 -0.026 0.000 2.739 101 N HA 0.164 4.902 4.740 -0.003 0.000 0.266 101 N C 0.885 176.407 175.510 0.020 0.000 1.168 101 N CA -0.412 52.646 53.050 0.014 0.000 1.055 101 N CB 0.483 38.993 38.487 0.039 0.000 1.393 101 N HN 0.508 nan 8.380 nan 0.000 0.514 102 I N 0.457 121.031 120.570 0.007 0.000 2.142 102 I HA -0.247 3.922 4.170 -0.003 0.000 0.240 102 I C 2.144 178.282 176.117 0.035 0.000 1.078 102 I CA 1.396 62.700 61.300 0.006 0.000 1.343 102 I CB -1.047 36.948 38.000 -0.008 0.000 1.046 102 I HN 0.352 nan 8.210 nan 0.000 0.405 103 S N 0.549 116.276 115.700 0.044 0.000 2.370 103 S HA -0.181 4.287 4.470 -0.003 0.000 0.226 103 S C 2.023 176.673 174.600 0.084 0.000 1.033 103 S CA 2.022 60.257 58.200 0.057 0.000 1.011 103 S CB -0.465 62.770 63.200 0.060 0.000 0.852 103 S HN 0.508 nan 8.310 nan 0.000 0.457 104 T N 2.094 116.717 114.554 0.114 0.000 2.821 104 T HA 0.011 4.359 4.350 -0.003 0.000 0.267 104 T C 2.124 176.959 174.700 0.226 0.000 1.046 104 T CA 1.176 63.377 62.100 0.168 0.000 1.139 104 T CB -0.415 68.564 68.868 0.184 0.000 0.871 104 T HN 0.472 nan 8.240 nan 0.000 0.454 105 A N 1.196 124.124 122.820 0.181 0.000 1.897 105 A HA -0.019 4.300 4.320 -0.003 0.000 0.215 105 A C 2.580 180.259 177.584 0.159 0.000 1.181 105 A CA 1.599 53.750 52.037 0.190 0.000 0.620 105 A CB -0.721 18.341 19.000 0.103 0.000 0.821 105 A HN 0.422 nan 8.150 nan 0.000 0.443 106 S N 0.052 115.809 115.700 0.095 0.000 2.399 106 S HA -0.025 4.443 4.470 -0.003 0.000 0.231 106 S C 2.216 176.847 174.600 0.050 0.000 1.022 106 S CA 1.040 59.277 58.200 0.061 0.000 0.983 106 S CB -0.367 62.855 63.200 0.037 0.000 0.803 106 S HN 0.771 nan 8.310 nan 0.000 0.480 107 A N 0.774 123.613 122.820 0.031 0.000 1.902 107 A HA -0.007 4.312 4.320 -0.003 0.000 0.217 107 A C 1.788 179.297 177.584 -0.125 0.000 1.181 107 A CA 1.223 53.220 52.037 -0.067 0.000 0.623 107 A CB -0.750 18.166 19.000 -0.139 0.000 0.818 107 A HN 0.466 nan 8.150 nan 0.000 0.443 108 F N -0.400 119.558 119.950 0.014 0.000 2.206 108 F HA -0.066 4.460 4.527 -0.003 0.000 0.298 108 F C 2.364 178.152 175.800 -0.020 0.000 1.090 108 F CA 1.243 59.233 58.000 -0.017 0.000 1.323 108 F CB -0.284 38.684 39.000 -0.052 0.000 1.028 108 F HN 0.022 nan 8.300 nan 0.000 0.492 109 V N -0.501 119.512 119.914 0.165 0.000 2.453 109 V HA -0.201 3.917 4.120 -0.003 0.000 0.247 109 V C 2.505 178.621 176.094 0.036 0.000 1.048 109 V CA 1.515 63.867 62.300 0.088 0.000 1.049 109 V CB -1.261 30.603 31.823 0.069 0.000 0.672 109 V HN 0.311 nan 8.190 nan 0.000 0.457 110 A N 0.348 123.176 122.820 0.014 0.000 1.898 110 A HA -0.070 4.248 4.320 -0.003 0.000 0.216 110 A C 2.416 179.960 177.584 -0.067 0.000 1.181 110 A CA 1.872 53.887 52.037 -0.038 0.000 0.620 110 A CB -0.789 18.186 19.000 -0.041 0.000 0.819 110 A HN 0.550 nan 8.150 nan 0.000 0.442 111 A N -0.596 122.197 122.820 -0.045 0.000 2.024 111 A HA -0.039 4.279 4.320 -0.003 0.000 0.220 111 A C 2.185 179.751 177.584 -0.029 0.000 1.164 111 A CA 1.949 53.956 52.037 -0.049 0.000 0.643 111 A CB -0.542 18.432 19.000 -0.043 0.000 0.806 111 A HN 0.445 nan 8.150 nan 0.000 0.451 112 S N -2.515 113.185 115.700 0.001 0.000 2.575 112 S HA 0.031 4.500 4.470 -0.003 0.000 0.215 112 S C 0.921 175.512 174.600 -0.015 0.000 0.966 112 S CA 0.312 58.516 58.200 0.005 0.000 0.911 112 S CB -0.173 63.047 63.200 0.035 0.000 0.780 112 S HN 0.588 nan 8.310 nan 0.000 0.514 113 C N 1.607 120.885 119.300 -0.036 0.000 2.647 113 C HA 0.571 5.030 4.460 -0.003 0.000 0.296 113 C C 1.751 176.689 174.990 -0.087 0.000 1.403 113 C CA 0.124 59.115 59.018 -0.045 0.000 1.781 113 C CB -1.391 26.330 27.740 -0.031 0.000 2.464 113 C HN 0.746 nan 8.230 nan 0.000 0.559 114 G N 1.248 109.989 108.800 -0.100 0.000 2.490 114 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.214 114 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.214 114 G C 0.428 175.197 174.900 -0.219 0.000 1.151 114 G CA 0.083 45.102 45.100 -0.134 0.000 0.684 114 G HN 1.137 nan 8.290 nan 0.000 0.518 115 A N 1.332 123.942 122.820 -0.350 0.000 2.445 115 A HA 0.543 4.862 4.320 -0.003 0.000 0.242 115 A C 0.437 177.882 177.584 -0.232 0.000 1.075 115 A CA 0.529 52.233 52.037 -0.556 0.000 0.777 115 A CB 0.270 18.752 19.000 -0.863 0.000 1.013 115 A HN 0.371 nan 8.150 nan 0.000 0.493 116 K N 1.680 122.038 120.400 -0.070 0.000 2.240 116 K HA 0.476 4.795 4.320 -0.003 0.000 0.271 116 K C -1.292 175.454 176.600 0.243 0.000 1.018 116 K CA -0.353 55.990 56.287 0.094 0.000 0.874 116 K CB 1.554 34.153 32.500 0.165 0.000 1.098 116 K HN 0.336 nan 8.250 nan 0.000 0.458 117 V N 1.826 121.826 119.914 0.143 0.000 2.444 117 V HA 0.421 4.539 4.120 -0.003 0.000 0.294 117 V C -0.329 175.842 176.094 0.128 0.000 1.022 117 V CA -1.000 61.395 62.300 0.159 0.000 0.850 117 V CB 1.635 33.487 31.823 0.047 0.000 0.992 117 V HN 0.806 nan 8.190 nan 0.000 0.426 118 A N 4.824 127.771 122.820 0.210 0.000 2.654 118 A HA 0.514 4.832 4.320 -0.003 0.000 0.345 118 A C -0.047 177.539 177.584 0.003 0.000 1.368 118 A CA -0.501 51.590 52.037 0.091 0.000 0.895 118 A CB 0.122 19.206 19.000 0.139 0.000 1.143 118 A HN 0.743 nan 8.150 nan 0.000 0.490 119 K N 1.414 121.787 120.400 -0.045 0.000 2.249 119 K HA 0.310 4.629 4.320 -0.003 0.000 0.280 119 K C -0.603 175.811 176.600 -0.310 0.000 1.033 119 K CA -0.264 55.969 56.287 -0.090 0.000 0.946 119 K CB 0.358 32.865 32.500 0.012 0.000 1.005 119 K HN 0.838 nan 8.250 nan 0.000 0.469 120 H N 1.162 120.015 119.070 -0.361 0.000 2.529 120 H HA 0.655 5.208 4.556 -0.005 0.000 0.348 120 H C -0.601 174.520 175.328 -0.344 0.000 1.152 120 H CA 0.283 56.065 56.048 -0.443 0.000 1.202 120 H CB 1.910 31.493 29.762 -0.299 0.000 1.562 120 H HN 0.760 nan 8.280 nan 0.000 0.515 121 G N 3.373 111.632 108.800 -0.902 0.000 2.343 121 G HA2 0.171 4.129 3.960 -0.003 0.000 0.298 121 G HA3 0.171 4.129 3.960 -0.003 0.000 0.298 121 G C -2.071 172.840 174.900 0.018 0.000 1.644 121 G CA -0.796 44.054 45.100 -0.416 0.000 0.958 121 G HN 0.965 nan 8.290 nan 0.000 0.702 122 N N 0.172 118.908 118.700 0.060 0.000 2.240 122 N HA 0.550 5.289 4.740 -0.003 0.000 0.302 122 N C 0.401 176.116 175.510 0.343 0.000 1.106 122 N CA -0.942 52.314 53.050 0.344 0.000 0.778 122 N CB 1.874 40.261 38.487 -0.166 0.000 1.431 122 N HN 1.046 nan 8.380 nan 0.000 0.479 123 R N 0.855 121.656 120.500 0.502 0.000 2.503 123 R HA -0.009 4.330 4.340 -0.003 0.000 0.271 123 R C -0.026 176.369 176.300 0.157 0.000 0.960 123 R CA -0.027 56.220 56.100 0.246 0.000 1.104 123 R CB -0.301 30.133 30.300 0.224 0.000 0.879 123 R HN 0.545 nan 8.270 nan 0.000 0.420 131 G N -0.831 107.964 108.800 -0.008 0.000 2.464 131 G HA2 0.406 4.365 3.960 -0.003 0.000 0.216 131 G HA3 0.406 4.365 3.960 -0.003 0.000 0.216 131 G C 0.466 175.366 174.900 0.001 0.000 1.186 131 G CA 0.696 45.800 45.100 0.007 0.000 1.010 131 G HN 2.359 nan 8.290 nan 0.000 0.585 132 S N -2.166 113.548 115.700 0.022 0.000 2.739 132 S HA 0.538 5.007 4.470 -0.003 0.000 0.306 132 S C 1.410 176.013 174.600 0.005 0.000 1.115 132 S CA 0.994 59.207 58.200 0.021 0.000 0.985 132 S CB 1.056 64.296 63.200 0.066 0.000 1.133 132 S HN 2.639 nan 8.310 nan 0.000 0.541 133 C N 1.397 120.671 119.300 -0.044 0.000 5.686 133 C HA -0.235 4.223 4.460 -0.003 0.000 0.316 133 C C 1.070 175.926 174.990 -0.222 0.000 2.313 133 C CA 2.217 61.133 59.018 -0.170 0.000 2.097 133 C CB -2.663 25.101 27.740 0.040 0.000 3.050 133 C HN 1.051 nan 8.230 nan 0.000 0.360 134 D N 0.757 121.070 120.400 -0.146 0.000 2.183 134 D HA 0.089 4.727 4.640 -0.003 0.000 0.205 134 D C 1.908 178.072 176.300 -0.226 0.000 0.962 134 D CA 1.462 55.367 54.000 -0.159 0.000 0.849 134 D CB -0.182 40.558 40.800 -0.100 0.000 0.978 134 D HN 0.727 nan 8.370 nan 0.000 0.488 135 L N -0.957 120.115 121.223 -0.252 0.000 2.376 135 L HA 0.100 4.439 4.340 -0.003 0.000 0.219 135 L C 1.594 178.120 176.870 -0.574 0.000 1.133 135 L CA 1.204 55.788 54.840 -0.426 0.000 0.816 135 L CB -0.757 41.088 42.059 -0.357 0.000 0.933 135 L HN -0.007 nan 8.230 nan 0.000 0.449 136 L N -0.768 120.265 121.223 -0.315 0.000 2.217 136 L HA -0.062 4.276 4.340 -0.003 0.000 0.211 136 L C 2.717 179.468 176.870 -0.198 0.000 1.107 136 L CA 0.942 55.673 54.840 -0.180 0.000 0.783 136 L CB -0.596 41.257 42.059 -0.343 0.000 0.919 136 L HN 0.388 nan 8.230 nan 0.000 0.442 137 Q N 0.075 119.721 119.800 -0.258 0.000 2.046 137 Q HA -0.150 4.189 4.340 -0.003 0.000 0.200 137 Q C 2.516 178.407 176.000 -0.181 0.000 0.975 137 Q CA 1.502 57.186 55.803 -0.199 0.000 0.836 137 Q CB -0.284 28.338 28.738 -0.194 0.000 0.896 137 Q HN 0.538 nan 8.270 nan 0.000 0.428 138 A N 0.485 123.135 122.820 -0.283 0.000 1.986 138 A HA -0.167 4.152 4.320 -0.003 0.000 0.220 138 A C 1.337 178.790 177.584 -0.219 0.000 1.171 138 A CA 1.202 53.060 52.037 -0.298 0.000 0.640 138 A CB -0.558 18.177 19.000 -0.441 0.000 0.811 138 A HN 0.318 nan 8.150 nan 0.000 0.451 139 F N -0.161 119.737 119.950 -0.086 0.000 2.804 139 F HA 0.351 4.876 4.527 -0.004 0.000 0.303 139 F C 1.704 177.449 175.800 -0.092 0.000 1.154 139 F CA -0.236 57.703 58.000 -0.101 0.000 1.401 139 F CB -0.809 38.076 39.000 -0.191 0.000 1.106 139 F HN 0.316 nan 8.300 nan 0.000 0.568 140 G N 1.652 110.485 108.800 0.055 0.000 2.324 140 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.292 140 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.292 140 G C -0.141 174.770 174.900 0.018 0.000 1.079 140 G CA -0.210 44.904 45.100 0.022 0.000 1.026 140 G HN 0.377 nan 8.290 nan 0.000 0.506 141 I N 0.367 120.937 120.570 -0.001 0.000 2.405 141 I HA 0.278 4.447 4.170 -0.003 0.000 0.280 141 I C 1.003 177.099 176.117 -0.034 0.000 1.027 141 I CA -0.956 60.344 61.300 0.000 0.000 1.161 141 I CB 1.296 39.304 38.000 0.014 0.000 1.300 141 I HN 0.231 nan 8.210 nan 0.000 0.463 142 R N 5.945 126.443 120.500 -0.003 0.000 2.513 142 R HA 0.038 4.376 4.340 -0.003 0.000 0.333 142 R C 0.678 176.981 176.300 0.005 0.000 0.925 142 R CA 0.155 56.253 56.100 -0.003 0.000 1.072 142 R CB 0.457 30.774 30.300 0.027 0.000 0.914 142 R HN 0.751 nan 8.270 nan 0.000 0.408 143 L N 3.345 124.525 121.223 -0.073 0.000 2.291 143 L HA -0.107 4.231 4.340 -0.003 0.000 0.214 143 L C 1.172 178.109 176.870 0.113 0.000 1.120 143 L CA 0.932 55.711 54.840 -0.103 0.000 0.799 143 L CB -0.274 41.450 42.059 -0.558 0.000 0.925 143 L HN 0.704 nan 8.230 nan 0.000 0.446 144 D N -0.564 119.902 120.400 0.109 0.000 2.587 144 D HA 0.022 4.660 4.640 -0.003 0.000 0.233 144 D C 0.588 176.964 176.300 0.128 0.000 1.213 144 D CA -0.253 53.841 54.000 0.158 0.000 0.827 144 D CB 0.165 41.035 40.800 0.117 0.000 1.006 144 D HN 0.205 nan 8.370 nan 0.000 0.490 145 M N 1.731 121.425 119.600 0.157 0.000 2.252 145 M HA -0.002 4.476 4.480 -0.003 0.000 0.321 145 M C 0.452 176.841 176.300 0.148 0.000 1.070 145 M CA 0.004 55.390 55.300 0.143 0.000 1.143 145 M CB 0.775 33.477 32.600 0.171 0.000 1.498 145 M HN 0.106 nan 8.290 nan 0.000 0.445 146 S N 3.295 119.063 115.700 0.112 0.000 2.592 146 S HA 0.400 4.869 4.470 -0.003 0.000 0.271 146 S C 0.926 175.619 174.600 0.155 0.000 1.326 146 S CA -0.395 57.862 58.200 0.095 0.000 1.024 146 S CB 1.330 64.561 63.200 0.052 0.000 0.921 146 S HN 0.815 nan 8.310 nan 0.000 0.527 147 A N 1.794 124.716 122.820 0.171 0.000 2.024 147 A HA -0.117 4.201 4.320 -0.003 0.000 0.220 147 A C 2.154 179.739 177.584 0.001 0.000 1.164 147 A CA 1.431 53.605 52.037 0.229 0.000 0.643 147 A CB -0.761 18.368 19.000 0.214 0.000 0.806 147 A HN 0.906 nan 8.150 nan 0.000 0.451 148 E N 0.909 121.104 120.200 -0.009 0.000 2.017 148 E HA -0.194 4.155 4.350 -0.003 0.000 0.193 148 E C 1.275 177.864 176.600 -0.018 0.000 0.997 148 E CA 1.463 57.833 56.400 -0.050 0.000 0.804 148 E CB -0.684 29.002 29.700 -0.023 0.000 0.757 148 E HN 0.639 nan 8.360 nan 0.000 0.448 149 D N 0.906 121.328 120.400 0.037 0.000 2.149 149 D HA -0.026 4.612 4.640 -0.003 0.000 0.201 149 D C 2.093 178.450 176.300 0.094 0.000 0.972 149 D CA 0.758 54.792 54.000 0.057 0.000 0.835 149 D CB -0.161 40.679 40.800 0.067 0.000 0.966 149 D HN 0.005 nan 8.370 nan 0.000 0.476 150 S N 0.790 116.585 115.700 0.158 0.000 2.370 150 S HA -0.195 4.273 4.470 -0.003 0.000 0.226 150 S C 1.909 176.644 174.600 0.224 0.000 1.033 150 S CA 1.063 59.405 58.200 0.236 0.000 1.011 150 S CB -0.019 63.414 63.200 0.389 0.000 0.852 150 S HN 0.106 nan 8.310 nan 0.000 0.457 151 R N 1.784 122.361 120.500 0.128 0.000 2.115 151 R HA -0.033 4.305 4.340 -0.003 0.000 0.230 151 R C 2.172 178.498 176.300 0.044 0.000 1.111 151 R CA 1.619 57.734 56.100 0.025 0.000 0.976 151 R CB -0.808 29.313 30.300 -0.298 0.000 0.870 151 R HN 0.323 nan 8.270 nan 0.000 0.445 152 Q N -0.108 119.712 119.800 0.033 0.000 2.049 152 Q HA 0.101 4.440 4.340 -0.003 0.000 0.198 152 Q C 1.900 177.933 176.000 0.054 0.000 0.971 152 Q CA 2.187 58.011 55.803 0.036 0.000 0.833 152 Q CB -0.526 28.228 28.738 0.026 0.000 0.896 152 Q HN 0.366 nan 8.270 nan 0.000 0.434 153 A N 0.207 123.069 122.820 0.070 0.000 1.972 153 A HA -0.140 4.178 4.320 -0.003 0.000 0.219 153 A C 2.007 179.629 177.584 0.063 0.000 1.169 153 A CA 1.493 53.572 52.037 0.069 0.000 0.635 153 A CB -0.808 18.246 19.000 0.090 0.000 0.810 153 A HN 0.479 nan 8.150 nan 0.000 0.446 154 L N -0.078 121.196 121.223 0.086 0.000 2.093 154 L HA -0.123 4.216 4.340 -0.003 0.000 0.208 154 L C 1.465 178.365 176.870 0.050 0.000 1.085 154 L CA 2.443 57.331 54.840 0.081 0.000 0.755 154 L CB -0.506 41.628 42.059 0.125 0.000 0.904 154 L HN 0.320 nan 8.230 nan 0.000 0.435 155 D N -0.522 119.923 120.400 0.074 0.000 2.123 155 D HA -0.125 4.513 4.640 -0.003 0.000 0.200 155 D C 1.663 177.948 176.300 -0.025 0.000 0.976 155 D CA 1.307 55.325 54.000 0.030 0.000 0.831 155 D CB -0.161 40.694 40.800 0.091 0.000 0.974 155 D HN 0.392 nan 8.370 nan 0.000 0.469 156 D N -0.354 120.048 120.400 0.003 0.000 2.216 156 D HA 0.063 4.702 4.640 -0.003 0.000 0.208 156 D C 1.878 178.174 176.300 -0.006 0.000 0.960 156 D CA 0.405 54.404 54.000 -0.002 0.000 0.861 156 D CB 0.230 41.037 40.800 0.012 0.000 0.985 156 D HN 0.220 nan 8.370 nan 0.000 0.493 157 L N -0.100 121.125 121.223 0.004 0.000 2.664 157 L HA 0.192 4.530 4.340 -0.003 0.000 0.233 157 L C 0.035 176.901 176.870 -0.007 0.000 1.113 157 L CA -0.040 54.806 54.840 0.011 0.000 0.896 157 L CB 0.076 42.158 42.059 0.039 0.000 1.163 157 L HN -0.135 nan 8.230 nan 0.000 0.497 158 N N -0.168 118.513 118.700 -0.031 0.000 2.850 158 N HA -0.159 4.579 4.740 -0.003 0.000 0.249 158 N C -0.414 175.080 175.510 -0.027 0.000 1.060 158 N CA 0.981 54.001 53.050 -0.051 0.000 0.825 158 N CB -1.084 37.364 38.487 -0.065 0.000 1.132 158 N HN 0.277 nan 8.380 nan 0.000 0.564 159 V N -0.734 119.170 119.914 -0.017 0.000 3.098 159 V HA 0.748 4.866 4.120 -0.003 0.000 0.294 159 V C -1.184 174.903 176.094 -0.011 0.000 1.351 159 V CA -0.088 62.183 62.300 -0.050 0.000 0.999 159 V CB 2.150 33.857 31.823 -0.192 0.000 1.104 159 V HN 0.599 nan 8.190 nan 0.000 0.438 160 C N 3.511 122.812 119.300 0.002 0.000 3.311 160 C HA 0.845 5.303 4.460 -0.003 0.000 0.325 160 C C -1.568 173.491 174.990 0.114 0.000 1.352 160 C CA -0.982 58.084 59.018 0.079 0.000 1.308 160 C CB 1.075 28.885 27.740 0.115 0.000 1.619 160 C HN 1.268 nan 8.230 nan 0.000 0.469 161 F N 1.947 121.918 119.950 0.035 0.000 2.477 161 F HA 0.751 5.275 4.527 -0.005 0.000 0.335 161 F C -0.742 175.135 175.800 0.129 0.000 1.130 161 F CA -0.978 57.053 58.000 0.052 0.000 0.948 161 F CB 1.253 40.286 39.000 0.055 0.000 1.154 161 F HN 0.673 nan 8.300 nan 0.000 0.439 162 L N 7.654 128.610 121.223 -0.445 0.000 2.297 162 L HA 0.266 4.604 4.340 -0.003 0.000 0.277 162 L C -0.714 176.055 176.870 -0.169 0.000 1.040 162 L CA -0.759 53.983 54.840 -0.163 0.000 0.867 162 L CB 0.422 42.264 42.059 -0.362 0.000 1.244 162 L HN 0.521 nan 8.230 nan 0.000 0.433 163 F N 2.984 122.961 119.950 0.046 0.000 2.494 163 F HA 0.220 4.743 4.527 -0.007 0.000 0.369 163 F C 1.380 177.289 175.800 0.181 0.000 1.098 163 F CA -0.339 57.748 58.000 0.145 0.000 1.154 163 F CB 0.936 40.134 39.000 0.329 0.000 1.103 163 F HN 0.619 nan 8.300 nan 0.000 0.549 164 A N 7.783 130.456 122.820 -0.244 0.000 1.894 164 A HA -0.231 4.088 4.320 -0.003 0.000 0.220 164 A C -0.358 177.118 177.584 -0.180 0.000 1.237 164 A CA 2.217 54.134 52.037 -0.199 0.000 0.660 164 A CB -2.150 16.512 19.000 -0.564 0.000 0.835 164 A HN 0.675 nan 8.150 nan 0.000 0.461 165 P HA -0.275 nan 4.420 nan 0.000 0.220 165 P C 1.510 178.723 177.300 -0.145 0.000 1.155 165 P CA 2.149 65.011 63.100 -0.396 0.000 0.880 165 P CB -0.240 31.037 31.700 -0.707 0.000 0.790 166 Q N -3.020 116.717 119.800 -0.104 0.000 2.432 166 Q HA -0.083 4.256 4.340 -0.003 0.000 0.205 166 Q C 1.149 176.975 176.000 -0.290 0.000 0.945 166 Q CA 1.038 56.754 55.803 -0.145 0.000 0.924 166 Q CB -0.559 28.090 28.738 -0.148 0.000 1.016 166 Q HN 0.282 nan 8.270 nan 0.000 0.503 167 Y N -0.450 119.876 120.300 0.044 0.000 2.524 167 Y HA 0.201 4.756 4.550 0.008 0.000 0.270 167 Y C 0.281 176.089 175.900 -0.152 0.000 1.094 167 Y CA 0.089 58.187 58.100 -0.004 0.000 1.276 167 Y CB 0.729 39.226 38.460 0.063 0.000 1.130 167 Y HN 0.208 nan 8.280 nan 0.000 0.536 168 H N -0.452 118.652 119.070 0.056 0.000 2.328 168 H HA 0.185 4.742 4.556 0.000 0.000 0.230 168 H C 1.400 176.752 175.328 0.039 0.000 1.481 168 H CA -0.127 55.940 56.048 0.031 0.000 1.306 168 H CB 0.095 29.795 29.762 -0.103 0.000 1.531 168 H HN 0.186 nan 8.280 nan 0.000 0.533 169 T N -2.834 111.756 114.554 0.061 0.000 2.778 169 T HA -0.174 4.174 4.350 -0.003 0.000 0.269 169 T C 2.352 177.043 174.700 -0.016 0.000 1.050 169 T CA 1.329 63.439 62.100 0.017 0.000 1.137 169 T CB -0.271 68.585 68.868 -0.020 0.000 0.860 169 T HN 0.558 nan 8.240 nan 0.000 0.468 170 G N -0.607 108.183 108.800 -0.016 0.000 2.744 170 G HA2 0.072 4.030 3.960 -0.003 0.000 0.211 170 G HA3 0.072 4.030 3.960 -0.003 0.000 0.211 170 G C 1.004 175.884 174.900 -0.033 0.000 1.143 170 G CA -0.223 44.772 45.100 -0.175 0.000 0.788 170 G HN 0.451 nan 8.290 nan 0.000 0.534 171 F N 2.114 122.047 119.950 -0.029 0.000 2.333 171 F HA -0.040 4.486 4.527 -0.003 0.000 0.300 171 F C 2.761 178.517 175.800 -0.074 0.000 1.083 171 F CA 1.129 59.123 58.000 -0.010 0.000 1.395 171 F CB 0.152 39.167 39.000 0.024 0.000 1.056 171 F HN 0.267 nan 8.300 nan 0.000 0.529 172 R N -1.175 119.364 120.500 0.066 0.000 2.235 172 R HA -0.087 4.251 4.340 -0.003 0.000 0.213 172 R C 1.389 177.747 176.300 0.097 0.000 1.059 172 R CA 1.690 57.823 56.100 0.055 0.000 0.997 172 R CB -1.297 29.054 30.300 0.085 0.000 0.884 172 R HN 0.393 nan 8.270 nan 0.000 0.462 173 H N -0.409 118.628 119.070 -0.055 0.000 2.555 173 H HA 0.178 4.733 4.556 -0.001 0.000 0.269 173 H C 1.304 176.548 175.328 -0.140 0.000 0.988 173 H CA 0.284 56.292 56.048 -0.066 0.000 1.178 173 H CB 0.480 30.227 29.762 -0.025 0.000 1.373 173 H HN 0.488 nan 8.280 nan 0.000 0.588 174 A N 0.006 122.731 122.820 -0.159 0.000 2.358 174 A HA 0.069 4.387 4.320 -0.003 0.000 0.223 174 A C 1.893 179.252 177.584 -0.376 0.000 1.218 174 A CA -0.171 51.643 52.037 -0.372 0.000 0.942 174 A CB 0.244 18.723 19.000 -0.867 0.000 1.005 174 A HN 0.071 nan 8.150 nan 0.000 0.514 175 M N 0.426 119.867 119.600 -0.266 0.000 2.067 175 M HA -0.045 4.433 4.480 -0.003 0.000 0.260 175 M C -0.529 175.706 176.300 -0.108 0.000 1.069 175 M CA 1.491 56.686 55.300 -0.176 0.000 1.117 175 M CB -2.466 30.087 32.600 -0.079 0.000 1.334 175 M HN 0.074 nan 8.290 nan 0.000 0.407 176 P HA -0.129 nan 4.420 nan 0.000 0.215 176 P C 2.013 179.282 177.300 -0.051 0.000 1.163 176 P CA 1.308 64.379 63.100 -0.047 0.000 0.894 176 P CB -0.142 31.537 31.700 -0.036 0.000 0.791 177 V N -0.298 119.579 119.914 -0.063 0.000 2.392 177 V HA -0.260 3.858 4.120 -0.003 0.000 0.249 177 V C 2.534 178.603 176.094 -0.042 0.000 1.059 177 V CA 1.773 64.046 62.300 -0.046 0.000 1.051 177 V CB -0.942 30.857 31.823 -0.041 0.000 0.658 177 V HN 0.095 nan 8.190 nan 0.000 0.455 178 R N -0.378 120.075 120.500 -0.078 0.000 2.073 178 R HA -0.180 4.159 4.340 -0.003 0.000 0.234 178 R C 2.413 178.697 176.300 -0.028 0.000 1.134 178 R CA 1.741 57.808 56.100 -0.055 0.000 0.952 178 R CB -0.376 29.854 30.300 -0.117 0.000 0.850 178 R HN 0.635 nan 8.270 nan 0.000 0.433 179 Q N 0.596 120.375 119.800 -0.035 0.000 2.020 179 Q HA -0.201 4.138 4.340 -0.003 0.000 0.202 179 Q C 2.138 178.130 176.000 -0.013 0.000 0.982 179 Q CA 1.497 57.289 55.803 -0.018 0.000 0.838 179 Q CB -0.134 28.594 28.738 -0.017 0.000 0.899 179 Q HN 0.465 nan 8.270 nan 0.000 0.423 180 Q N 0.054 119.845 119.800 -0.016 0.000 2.226 180 Q HA -0.142 4.196 4.340 -0.003 0.000 0.204 180 Q C 1.769 177.765 176.000 -0.007 0.000 0.975 180 Q CA 0.703 56.499 55.803 -0.011 0.000 0.866 180 Q CB 0.002 28.731 28.738 -0.014 0.000 0.915 180 Q HN 0.194 nan 8.270 nan 0.000 0.440 181 L N 0.812 122.032 121.223 -0.005 0.000 2.341 181 L HA 0.010 4.349 4.340 -0.003 0.000 0.214 181 L C 0.327 177.199 176.870 0.003 0.000 1.115 181 L CA 1.101 55.942 54.840 0.003 0.000 0.820 181 L CB -0.067 42.000 42.059 0.013 0.000 0.944 181 L HN 0.066 nan 8.230 nan 0.000 0.452 182 K N 0.134 120.534 120.400 0.000 0.000 3.100 182 K HA -0.232 4.087 4.320 -0.003 0.000 0.261 182 K C 0.225 176.823 176.600 -0.003 0.000 0.920 182 K CA 0.869 57.154 56.287 -0.002 0.000 0.683 182 K CB -1.942 30.555 32.500 -0.005 0.000 1.349 182 K HN 0.387 nan 8.250 nan 0.000 0.473 183 T N -0.829 113.728 114.554 0.005 0.000 2.900 183 T HA 0.440 4.788 4.350 -0.003 0.000 0.303 183 T C -1.130 173.581 174.700 0.018 0.000 1.142 183 T CA -0.973 61.129 62.100 0.003 0.000 1.007 183 T CB 1.371 70.245 68.868 0.011 0.000 1.156 183 T HN 0.257 nan 8.240 nan 0.000 0.490 184 R N 1.882 122.384 120.500 0.003 0.000 2.442 184 R HA 0.545 4.884 4.340 -0.003 0.000 0.291 184 R C 0.380 176.734 176.300 0.090 0.000 1.069 184 R CA 0.269 56.389 56.100 0.032 0.000 1.022 184 R CB 0.621 30.900 30.300 -0.035 0.000 0.976 184 R HN 0.820 nan 8.270 nan 0.000 0.443 185 T N -0.888 113.749 114.554 0.139 0.000 2.804 185 T HA 0.262 4.610 4.350 -0.003 0.000 0.290 185 T C 1.078 175.874 174.700 0.161 0.000 1.099 185 T CA -0.958 61.235 62.100 0.155 0.000 1.011 185 T CB 0.685 69.671 68.868 0.196 0.000 1.291 185 T HN 0.534 nan 8.240 nan 0.000 0.523 186 I N -0.329 120.304 120.570 0.105 0.000 2.502 186 I HA -0.074 4.094 4.170 -0.003 0.000 0.258 186 I C 1.439 177.536 176.117 -0.033 0.000 1.172 186 I CA 1.418 62.718 61.300 -0.000 0.000 1.430 186 I CB -0.231 37.717 38.000 -0.085 0.000 1.086 186 I HN 0.629 nan 8.210 nan 0.000 0.440 187 F N 1.139 121.146 119.950 0.095 0.000 2.365 187 F HA -0.181 4.344 4.527 -0.004 0.000 0.300 187 F C 2.273 178.147 175.800 0.123 0.000 1.090 187 F CA 1.173 59.228 58.000 0.091 0.000 1.408 187 F CB -0.617 38.403 39.000 0.032 0.000 1.060 187 F HN 0.213 nan 8.300 nan 0.000 0.534 188 N N 0.130 119.002 118.700 0.287 0.000 2.188 188 N HA -0.116 4.623 4.740 -0.003 0.000 0.184 188 N C 2.083 177.710 175.510 0.195 0.000 1.018 188 N CA 1.847 55.054 53.050 0.263 0.000 0.858 188 N CB -0.317 38.358 38.487 0.313 0.000 0.989 188 N HN 0.350 nan 8.380 nan 0.000 0.426 189 V N -1.337 118.644 119.914 0.111 0.000 3.235 189 V HA 0.139 4.257 4.120 -0.003 0.000 0.259 189 V C 1.835 177.924 176.094 -0.007 0.000 1.133 189 V CA 0.654 62.959 62.300 0.007 0.000 1.128 189 V CB -0.514 31.269 31.823 -0.066 0.000 0.757 189 V HN 0.083 nan 8.190 nan 0.000 0.469 190 L N 1.077 122.314 121.223 0.023 0.000 2.492 190 L HA 0.248 4.586 4.340 -0.003 0.000 0.223 190 L C 2.657 179.589 176.870 0.104 0.000 1.132 190 L CA 0.926 55.773 54.840 0.012 0.000 0.850 190 L CB -0.874 41.151 42.059 -0.058 0.000 0.966 190 L HN 0.475 nan 8.230 nan 0.000 0.454 191 G N 1.567 110.462 108.800 0.159 0.000 2.446 191 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.217 191 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.217 191 G C -0.746 174.189 174.900 0.057 0.000 1.168 191 G CA 0.685 45.853 45.100 0.113 0.000 0.771 191 G HN 0.324 nan 8.290 nan 0.000 0.551 192 P HA 0.088 nan 4.420 nan 0.000 0.222 192 P C 1.461 178.751 177.300 -0.018 0.000 1.153 192 P CA 0.527 63.637 63.100 0.017 0.000 0.798 192 P CB -0.004 31.683 31.700 -0.022 0.000 0.796 193 L N -0.113 121.091 121.223 -0.032 0.000 2.645 193 L HA 0.193 4.532 4.340 -0.003 0.000 0.234 193 L C 1.249 178.115 176.870 -0.008 0.000 1.165 193 L CA 0.345 55.170 54.840 -0.025 0.000 0.944 193 L CB -0.693 41.340 42.059 -0.043 0.000 1.149 193 L HN 0.075 nan 8.230 nan 0.000 0.446 194 I N -3.948 116.576 120.570 -0.078 0.000 3.491 194 I HA 0.230 4.399 4.170 -0.003 0.000 0.332 194 I C 0.154 176.034 176.117 -0.396 0.000 1.565 194 I CA -0.530 60.694 61.300 -0.127 0.000 1.050 194 I CB -0.087 37.882 38.000 -0.052 0.000 1.348 194 I HN 0.073 nan 8.210 nan 0.000 0.506 195 N N 4.113 122.547 118.700 -0.443 0.000 2.447 195 N HA 0.119 4.857 4.740 -0.003 0.000 0.263 195 N C -1.163 174.091 175.510 -0.427 0.000 1.226 195 N CA -0.956 51.713 53.050 -0.634 0.000 0.906 195 N CB 1.003 39.305 38.487 -0.308 0.000 1.060 195 N HN 0.184 nan 8.380 nan 0.000 0.468 196 P HA -0.087 nan 4.420 nan 0.000 0.230 196 P C 0.176 177.299 177.300 -0.294 0.000 1.158 196 P CA 0.739 63.628 63.100 -0.352 0.000 0.769 196 P CB 0.157 31.570 31.700 -0.477 0.000 0.807 197 A N -0.018 122.543 122.820 -0.432 0.000 2.278 197 A HA 0.094 4.412 4.320 -0.003 0.000 0.212 197 A C 0.881 178.492 177.584 0.045 0.000 1.213 197 A CA -0.347 51.510 52.037 -0.300 0.000 0.840 197 A CB -0.911 17.706 19.000 -0.638 0.000 0.866 197 A HN -0.002 nan 8.150 nan 0.000 0.489 198 R N -0.651 119.800 120.500 -0.082 0.000 3.038 198 R HA -0.136 4.203 4.340 -0.003 0.000 0.242 198 R C -2.438 173.754 176.300 -0.181 0.000 0.866 198 R CA 0.540 56.565 56.100 -0.125 0.000 0.601 198 R CB -1.513 28.727 30.300 -0.101 0.000 1.107 198 R HN 0.469 nan 8.270 nan 0.000 0.492 199 P HA 0.037 nan 4.420 nan 0.000 0.271 199 P C -1.914 175.069 177.300 -0.528 0.000 1.216 199 P CA -1.235 61.409 63.100 -0.759 0.000 0.776 199 P CB 0.945 32.248 31.700 -0.661 0.000 0.881 200 P HA 0.035 nan 4.420 nan 0.000 0.231 200 P C 0.041 177.236 177.300 -0.176 0.000 1.168 200 P CA 1.148 64.045 63.100 -0.338 0.000 0.779 200 P CB 0.684 32.215 31.700 -0.280 0.000 0.844 201 K N -0.011 120.246 120.400 -0.240 0.000 2.385 201 K HA 0.770 5.089 4.320 -0.003 0.000 0.248 201 K C -0.959 175.584 176.600 -0.094 0.000 0.955 201 K CA -0.838 55.342 56.287 -0.178 0.000 0.816 201 K CB 2.827 35.083 32.500 -0.406 0.000 1.250 201 K HN -0.144 nan 8.250 nan 0.000 0.434 202 A N 1.682 124.457 122.820 -0.075 0.000 2.577 202 A HA 0.467 4.786 4.320 -0.003 0.000 0.297 202 A C -2.161 175.379 177.584 -0.073 0.000 1.060 202 A CA -0.681 51.311 52.037 -0.074 0.000 0.697 202 A CB 1.217 20.140 19.000 -0.129 0.000 1.281 202 A HN 0.508 nan 8.150 nan 0.000 0.402 203 L N 3.186 124.392 121.223 -0.029 0.000 2.277 203 L HA 0.704 5.042 4.340 -0.003 0.000 0.284 203 L C -1.119 175.728 176.870 -0.039 0.000 1.028 203 L CA -0.248 54.582 54.840 -0.017 0.000 0.835 203 L CB 0.205 42.281 42.059 0.029 0.000 1.215 203 L HN 0.536 nan 8.230 nan 0.000 0.425 204 I N 4.644 125.171 120.570 -0.071 0.000 2.362 204 I HA 0.487 4.656 4.170 -0.003 0.000 0.289 204 I C 0.667 176.751 176.117 -0.056 0.000 0.994 204 I CA -0.572 60.683 61.300 -0.075 0.000 1.158 204 I CB 1.763 39.684 38.000 -0.131 0.000 1.315 204 I HN 0.711 nan 8.210 nan 0.000 0.451 205 G N 5.656 114.439 108.800 -0.028 0.000 2.348 205 G HA2 0.595 4.554 3.960 -0.003 0.000 0.312 205 G HA3 0.595 4.554 3.960 -0.003 0.000 0.312 205 G C -0.571 174.323 174.900 -0.011 0.000 1.126 205 G CA -0.385 44.711 45.100 -0.006 0.000 0.865 205 G HN 0.486 nan 8.290 nan 0.000 0.474 206 V N 1.188 121.099 119.914 -0.005 0.000 2.604 206 V HA 0.436 4.555 4.120 -0.003 0.000 0.305 206 V C 0.844 176.950 176.094 0.019 0.000 1.043 206 V CA -1.108 61.130 62.300 -0.104 0.000 0.888 206 V CB 1.148 32.831 31.823 -0.234 0.000 0.995 206 V HN 0.834 nan 8.190 nan 0.000 0.429 207 Y N 1.646 121.996 120.300 0.085 0.000 2.569 207 Y HA 0.315 4.863 4.550 -0.003 0.000 0.293 207 Y C 0.973 176.837 175.900 -0.060 0.000 1.144 207 Y CA 0.624 58.788 58.100 0.108 0.000 1.321 207 Y CB -0.609 37.889 38.460 0.062 0.000 0.982 207 Y HN 0.716 nan 8.280 nan 0.000 0.558 208 S N 0.934 116.461 115.700 -0.289 0.000 2.548 208 S HA 0.409 4.877 4.470 -0.003 0.000 0.286 208 S C -2.064 172.141 174.600 -0.657 0.000 1.098 208 S CA -1.713 56.220 58.200 -0.446 0.000 0.930 208 S CB 1.759 64.934 63.200 -0.041 0.000 1.070 208 S HN -0.046 nan 8.310 nan 0.000 0.480 209 P HA -0.005 nan 4.420 nan 0.000 0.221 209 P C 0.581 177.784 177.300 -0.161 0.000 1.150 209 P CA 0.963 63.892 63.100 -0.285 0.000 0.800 209 P CB 0.225 31.861 31.700 -0.108 0.000 0.787 210 E N -0.722 119.388 120.200 -0.151 0.000 2.427 210 E HA -0.013 4.335 4.350 -0.003 0.000 0.196 210 E C 1.666 178.194 176.600 -0.121 0.000 1.028 210 E CA 0.461 56.801 56.400 -0.100 0.000 0.864 210 E CB -0.753 28.910 29.700 -0.063 0.000 0.813 210 E HN 0.161 nan 8.360 nan 0.000 0.514 211 L N -0.990 120.122 121.223 -0.184 0.000 2.375 211 L HA -0.018 4.321 4.340 -0.003 0.000 0.215 211 L C 1.911 178.681 176.870 -0.166 0.000 1.108 211 L CA 0.505 55.222 54.840 -0.204 0.000 0.830 211 L CB -0.362 41.490 42.059 -0.344 0.000 0.959 211 L HN 0.016 nan 8.230 nan 0.000 0.457 212 V N -0.201 119.627 119.914 -0.143 0.000 2.231 212 V HA -0.333 3.786 4.120 -0.003 0.000 0.250 212 V C 2.424 178.455 176.094 -0.106 0.000 1.058 212 V CA 2.181 64.414 62.300 -0.112 0.000 1.022 212 V CB -0.564 31.210 31.823 -0.082 0.000 0.640 212 V HN 0.372 nan 8.190 nan 0.000 0.445 213 L N 0.517 121.685 121.223 -0.092 0.000 2.072 213 L HA 0.006 4.345 4.340 -0.003 0.000 0.205 213 L C -0.128 176.694 176.870 -0.080 0.000 1.079 213 L CA 2.131 56.924 54.840 -0.080 0.000 0.752 213 L CB -1.624 40.397 42.059 -0.062 0.000 0.906 213 L HN 0.253 nan 8.230 nan 0.000 0.436 214 P HA -0.177 nan 4.420 nan 0.000 0.214 214 P C 1.969 179.213 177.300 -0.093 0.000 1.163 214 P CA 1.495 64.547 63.100 -0.081 0.000 0.883 214 P CB -0.086 31.563 31.700 -0.085 0.000 0.788 215 I N -0.278 120.223 120.570 -0.115 0.000 2.163 215 I HA -0.247 3.922 4.170 -0.003 0.000 0.243 215 I C 2.282 178.321 176.117 -0.130 0.000 1.085 215 I CA 1.809 63.031 61.300 -0.130 0.000 1.347 215 I CB -2.004 35.905 38.000 -0.151 0.000 1.044 215 I HN -0.083 nan 8.210 nan 0.000 0.408 216 A N 0.799 123.547 122.820 -0.120 0.000 1.884 216 A HA -0.296 4.023 4.320 -0.003 0.000 0.219 216 A C 2.233 179.765 177.584 -0.087 0.000 1.197 216 A CA 2.220 54.191 52.037 -0.111 0.000 0.637 216 A CB -0.967 17.978 19.000 -0.093 0.000 0.827 216 A HN 0.610 nan 8.150 nan 0.000 0.450 217 Q N -0.786 118.972 119.800 -0.070 0.000 2.170 217 Q HA -0.065 4.274 4.340 -0.003 0.000 0.203 217 Q C 2.328 178.300 176.000 -0.047 0.000 0.976 217 Q CA 1.229 57.002 55.803 -0.050 0.000 0.858 217 Q CB -0.413 28.298 28.738 -0.046 0.000 0.907 217 Q HN 0.714 nan 8.270 nan 0.000 0.433 218 A N 1.107 123.888 122.820 -0.065 0.000 1.897 218 A HA -0.102 4.217 4.320 -0.003 0.000 0.215 218 A C 2.089 179.654 177.584 -0.032 0.000 1.181 218 A CA 0.862 52.865 52.037 -0.057 0.000 0.620 218 A CB -0.550 18.399 19.000 -0.084 0.000 0.821 218 A HN 0.266 nan 8.150 nan 0.000 0.443 219 L N -0.479 120.697 121.223 -0.077 0.000 2.083 219 L HA -0.197 4.141 4.340 -0.003 0.000 0.209 219 L C 2.594 179.529 176.870 0.108 0.000 1.083 219 L CA 1.859 56.663 54.840 -0.060 0.000 0.752 219 L CB -0.400 41.455 42.059 -0.341 0.000 0.899 219 L HN 0.472 nan 8.230 nan 0.000 0.433 220 K N 0.292 120.708 120.400 0.026 0.000 2.026 220 K HA -0.162 4.156 4.320 -0.003 0.000 0.208 220 K C 2.017 178.639 176.600 0.036 0.000 1.048 220 K CA 1.550 57.856 56.287 0.033 0.000 0.929 220 K CB -0.032 32.468 32.500 0.000 0.000 0.713 220 K HN 0.068 nan 8.250 nan 0.000 0.439 221 V N 1.805 121.731 119.914 0.021 0.000 2.407 221 V HA -0.227 3.892 4.120 -0.003 0.000 0.248 221 V C 2.154 178.263 176.094 0.024 0.000 1.055 221 V CA 1.490 63.797 62.300 0.012 0.000 1.049 221 V CB -0.348 31.474 31.823 -0.001 0.000 0.662 221 V HN 0.349 nan 8.190 nan 0.000 0.455 222 L N 0.439 121.702 121.223 0.067 0.000 2.622 222 L HA 0.152 4.490 4.340 -0.003 0.000 0.233 222 L C 1.679 178.547 176.870 -0.004 0.000 1.156 222 L CA 0.862 55.743 54.840 0.069 0.000 0.866 222 L CB -0.771 41.413 42.059 0.208 0.000 0.980 222 L HN 0.590 nan 8.230 nan 0.000 0.448 223 G N -0.998 107.817 108.800 0.026 0.000 2.198 223 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.257 223 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.257 223 G C -0.094 174.763 174.900 -0.073 0.000 1.042 223 G CA -0.395 44.685 45.100 -0.033 0.000 0.791 223 G HN 0.234 nan 8.290 nan 0.000 0.502 224 Y N -0.119 120.134 120.300 -0.079 0.000 2.411 224 Y HA 0.393 4.941 4.550 -0.003 0.000 0.333 224 Y C 1.833 177.677 175.900 -0.094 0.000 1.186 224 Y CA 0.368 58.407 58.100 -0.100 0.000 1.381 224 Y CB 0.804 39.200 38.460 -0.107 0.000 1.273 224 Y HN 0.102 nan 8.280 nan 0.000 0.546 225 K N 1.114 121.522 120.400 0.013 0.000 1.980 225 K HA 0.015 4.334 4.320 -0.003 0.000 0.208 225 K C -0.192 176.399 176.600 -0.014 0.000 1.043 225 K CA 1.176 57.448 56.287 -0.024 0.000 0.938 225 K CB 0.061 32.518 32.500 -0.072 0.000 0.724 225 K HN 0.530 nan 8.250 nan 0.000 0.438 226 N N -0.138 118.541 118.700 -0.035 0.000 2.346 226 N HA 0.548 5.287 4.740 -0.003 0.000 0.289 226 N C -1.515 173.964 175.510 -0.051 0.000 1.027 226 N CA -0.269 52.751 53.050 -0.050 0.000 0.864 226 N CB 2.251 40.680 38.487 -0.097 0.000 1.370 226 N HN 0.179 nan 8.380 nan 0.000 0.481 227 A N 0.847 123.637 122.820 -0.050 0.000 2.610 227 A HA 0.881 5.200 4.320 -0.003 0.000 0.291 227 A C -1.709 175.833 177.584 -0.070 0.000 1.086 227 A CA -0.649 51.336 52.037 -0.088 0.000 0.677 227 A CB 1.617 20.507 19.000 -0.183 0.000 1.278 227 A HN 0.628 nan 8.150 nan 0.000 0.414 228 A N 0.265 123.039 122.820 -0.076 0.000 2.427 228 A HA 0.688 5.006 4.320 -0.003 0.000 0.298 228 A C -1.261 176.271 177.584 -0.087 0.000 1.036 228 A CA -0.431 51.569 52.037 -0.061 0.000 0.701 228 A CB 1.415 20.411 19.000 -0.006 0.000 1.250 228 A HN 1.544 nan 8.150 nan 0.000 0.412 229 V N 3.042 122.894 119.914 -0.104 0.000 2.384 229 V HA 0.628 4.746 4.120 -0.003 0.000 0.287 229 V C 0.134 176.178 176.094 -0.084 0.000 1.020 229 V CA -0.461 61.778 62.300 -0.102 0.000 0.850 229 V CB 1.111 32.862 31.823 -0.120 0.000 0.987 229 V HN 1.098 nan 8.190 nan 0.000 0.436 230 V N 1.961 121.845 119.914 -0.050 0.000 2.960 230 V HA 0.892 5.011 4.120 -0.003 0.000 0.315 230 V C -0.911 175.208 176.094 0.042 0.000 1.087 230 V CA -0.727 61.559 62.300 -0.024 0.000 0.982 230 V CB 1.982 33.791 31.823 -0.023 0.000 1.039 230 V HN 1.017 nan 8.190 nan 0.000 0.437 231 H N 0.426 119.464 119.070 -0.053 0.000 3.129 231 H HA 0.719 5.273 4.556 -0.003 0.000 0.342 231 H C -0.546 174.768 175.328 -0.023 0.000 1.092 231 H CA 0.528 56.558 56.048 -0.031 0.000 1.310 231 H CB 1.782 31.524 29.762 -0.033 0.000 1.932 231 H HN 1.402 nan 8.280 nan 0.000 0.507 232 G N 1.252 109.656 108.800 -0.660 0.000 2.761 232 G HA2 0.464 4.422 3.960 -0.003 0.000 0.296 232 G HA3 0.464 4.422 3.960 -0.003 0.000 0.296 232 G C 0.411 175.101 174.900 -0.350 0.000 1.416 232 G CA -0.264 44.614 45.100 -0.370 0.000 1.105 232 G HN 1.423 nan 8.290 nan 0.000 0.565 233 G N -0.089 108.628 108.800 -0.138 0.000 2.258 233 G HA2 0.194 4.152 3.960 -0.003 0.000 0.274 233 G HA3 0.194 4.152 3.960 -0.003 0.000 0.274 233 G C 1.673 176.663 174.900 0.150 0.000 1.021 233 G CA 1.618 46.794 45.100 0.127 0.000 0.798 233 G HN 2.753 nan 8.290 nan 0.000 0.507 234 G N -1.853 106.934 108.800 -0.021 0.000 2.217 234 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.246 234 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.246 234 G C 0.486 175.405 174.900 0.032 0.000 0.990 234 G CA 0.745 45.917 45.100 0.120 0.000 0.627 234 G HN 0.952 nan 8.290 nan 0.000 0.522 235 M N 2.110 121.627 119.600 -0.139 0.000 2.216 235 M HA 0.308 4.786 4.480 -0.003 0.000 0.356 235 M C 0.164 176.386 176.300 -0.129 0.000 1.205 235 M CA -0.214 55.047 55.300 -0.065 0.000 1.122 235 M CB 0.810 33.396 32.600 -0.023 0.000 1.571 235 M HN 0.295 nan 8.290 nan 0.000 0.464 236 D N 2.443 122.871 120.400 0.046 0.000 2.994 236 D HA 0.238 4.877 4.640 -0.003 0.000 0.240 236 D C -0.282 176.033 176.300 0.025 0.000 1.195 236 D CA 0.118 54.177 54.000 0.099 0.000 0.957 236 D CB 0.069 40.955 40.800 0.144 0.000 1.105 236 D HN 0.589 nan 8.370 nan 0.000 0.477 237 E N -1.325 118.856 120.200 -0.031 0.000 2.090 237 E HA 0.321 4.669 4.350 -0.003 0.000 0.221 237 E C -1.249 175.308 176.600 -0.070 0.000 1.323 237 E CA -0.950 55.428 56.400 -0.037 0.000 0.934 237 E CB 1.135 30.817 29.700 -0.030 0.000 1.828 237 E HN -0.101 nan 8.360 nan 0.000 0.519 238 V N 1.288 121.157 119.914 -0.074 0.000 2.432 238 V HA 0.593 4.711 4.120 -0.003 0.000 0.275 238 V C -0.320 175.690 176.094 -0.140 0.000 1.043 238 V CA -0.178 62.065 62.300 -0.095 0.000 0.925 238 V CB 0.871 32.624 31.823 -0.117 0.000 0.985 238 V HN 0.644 nan 8.190 nan 0.000 0.466 239 A N 5.105 127.825 122.820 -0.167 0.000 2.312 239 A HA 0.729 5.048 4.320 -0.003 0.000 0.328 239 A C 0.644 178.114 177.584 -0.189 0.000 1.158 239 A CA -0.569 51.321 52.037 -0.244 0.000 0.821 239 A CB 0.761 19.482 19.000 -0.466 0.000 1.170 239 A HN 0.948 nan 8.150 nan 0.000 0.490 240 I N -1.299 119.193 120.570 -0.131 0.000 3.854 240 I HA 0.145 4.313 4.170 -0.003 0.000 0.312 240 I C 1.243 177.415 176.117 0.091 0.000 1.273 240 I CA 0.589 61.895 61.300 0.010 0.000 1.298 240 I CB -0.282 37.765 38.000 0.078 0.000 1.071 240 I HN 0.802 nan 8.210 nan 0.000 0.428 241 H N 0.017 119.135 119.070 0.081 0.000 2.517 241 H HA 0.522 5.077 4.556 -0.003 0.000 0.282 241 H C 0.269 175.630 175.328 0.055 0.000 1.023 241 H CA 0.224 56.322 56.048 0.083 0.000 1.169 241 H CB 0.034 29.839 29.762 0.071 0.000 1.454 241 H HN 0.278 nan 8.280 nan 0.000 0.556 242 T N -0.333 114.113 114.554 -0.180 0.000 2.820 242 T HA 0.157 4.505 4.350 -0.003 0.000 0.326 242 T C -3.214 171.423 174.700 -0.105 0.000 1.856 242 T CA -1.078 60.967 62.100 -0.091 0.000 1.023 242 T CB 0.638 69.479 68.868 -0.045 0.000 1.810 242 T HN 0.042 nan 8.240 nan 0.000 0.514 243 P HA 0.298 nan 4.420 nan 0.000 0.268 243 P C -0.749 176.534 177.300 -0.028 0.000 1.208 243 P CA 0.124 63.226 63.100 0.004 0.000 0.777 243 P CB 0.238 31.956 31.700 0.030 0.000 0.875 244 T N 2.002 116.559 114.554 0.006 0.000 2.812 244 T HA 0.225 4.574 4.350 -0.003 0.000 0.282 244 T C -0.162 174.536 174.700 -0.004 0.000 0.990 244 T CA -0.294 61.795 62.100 -0.018 0.000 0.960 244 T CB 1.042 69.906 68.868 -0.007 0.000 0.948 244 T HN 0.272 nan 8.240 nan 0.000 0.438 245 Q N 2.603 122.398 119.800 -0.008 0.000 2.304 245 Q HA 0.502 4.840 4.340 -0.003 0.000 0.260 245 Q C -1.026 174.912 176.000 -0.104 0.000 0.965 245 Q CA -0.068 55.715 55.803 -0.034 0.000 0.898 245 Q CB 0.600 29.345 28.738 0.012 0.000 1.196 245 Q HN 0.506 nan 8.270 nan 0.000 0.402 246 V N 2.017 121.783 119.914 -0.247 0.000 2.823 246 V HA 0.913 5.032 4.120 -0.003 0.000 0.312 246 V C -0.973 174.869 176.094 -0.420 0.000 1.072 246 V CA -0.780 61.291 62.300 -0.382 0.000 0.937 246 V CB 1.999 33.417 31.823 -0.674 0.000 1.013 246 V HN 0.807 nan 8.190 nan 0.000 0.430 247 A N 2.712 125.360 122.820 -0.286 0.000 2.457 247 A HA 0.700 5.019 4.320 -0.003 0.000 0.283 247 A C -0.647 176.850 177.584 -0.145 0.000 1.166 247 A CA -0.452 51.468 52.037 -0.195 0.000 0.740 247 A CB 0.889 19.811 19.000 -0.130 0.000 1.181 247 A HN 0.807 nan 8.150 nan 0.000 0.446 248 E N 2.150 122.297 120.200 -0.090 0.000 2.179 248 E HA 0.514 4.862 4.350 -0.003 0.000 0.275 248 E C -1.522 175.081 176.600 0.005 0.000 0.945 248 E CA -0.721 55.676 56.400 -0.006 0.000 0.792 248 E CB 1.426 31.201 29.700 0.126 0.000 1.125 248 E HN 0.590 nan 8.360 nan 0.000 0.397 249 L N 4.536 125.751 121.223 -0.013 0.000 2.295 249 L HA 0.500 4.839 4.340 -0.003 0.000 0.285 249 L C -1.238 175.632 176.870 -0.000 0.000 1.035 249 L CA -0.160 54.674 54.840 -0.011 0.000 0.806 249 L CB 1.076 43.118 42.059 -0.028 0.000 1.214 249 L HN 0.657 nan 8.230 nan 0.000 0.426 250 N N 3.017 121.719 118.700 0.004 0.000 2.554 250 N HA 0.263 5.001 4.740 -0.003 0.000 0.271 250 N C -0.809 174.701 175.510 -0.001 0.000 1.081 250 N CA -0.489 52.562 53.050 0.001 0.000 0.994 250 N CB 0.702 39.194 38.487 0.008 0.000 1.641 250 N HN 0.738 nan 8.380 nan 0.000 0.511 251 N N 2.085 120.781 118.700 -0.007 0.000 2.725 251 N HA -0.167 4.571 4.740 -0.003 0.000 0.249 251 N C 0.580 176.087 175.510 -0.006 0.000 1.103 251 N CA 1.476 54.522 53.050 -0.008 0.000 0.707 251 N CB -1.051 37.433 38.487 -0.006 0.000 1.043 251 N HN 0.966 nan 8.380 nan 0.000 0.553 252 G N -1.230 107.568 108.800 -0.004 0.000 2.179 252 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.257 252 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.257 252 G C -0.216 174.682 174.900 -0.003 0.000 1.010 252 G CA 0.710 45.809 45.100 -0.003 0.000 0.736 252 G HN 0.542 nan 8.290 nan 0.000 0.513 253 E N -0.439 119.761 120.200 -0.001 0.000 2.210 253 E HA 0.706 5.054 4.350 -0.003 0.000 0.266 253 E C 0.163 176.767 176.600 0.006 0.000 0.883 253 E CA -0.789 55.612 56.400 0.002 0.000 0.761 253 E CB 0.950 30.652 29.700 0.004 0.000 1.156 253 E HN 0.287 nan 8.360 nan 0.000 0.412 254 I N 2.782 123.354 120.570 0.004 0.000 2.412 254 I HA 0.415 4.583 4.170 -0.003 0.000 0.296 254 I C 0.023 176.152 176.117 0.020 0.000 0.987 254 I CA -0.692 60.611 61.300 0.004 0.000 1.180 254 I CB 1.735 39.727 38.000 -0.014 0.000 1.340 254 I HN 0.456 nan 8.210 nan 0.000 0.455 255 E N 4.139 124.365 120.200 0.043 0.000 2.293 255 E HA 0.516 4.864 4.350 -0.003 0.000 0.270 255 E C -1.565 175.080 176.600 0.075 0.000 0.879 255 E CA -0.531 55.922 56.400 0.088 0.000 0.756 255 E CB 2.063 31.856 29.700 0.154 0.000 1.208 255 E HN 0.572 nan 8.360 nan 0.000 0.428 256 S N 2.787 118.531 115.700 0.073 0.000 2.472 256 S HA 0.640 5.109 4.470 -0.003 0.000 0.303 256 S C -1.322 173.344 174.600 0.110 0.000 1.099 256 S CA -0.568 57.624 58.200 -0.013 0.000 1.077 256 S CB 0.628 63.815 63.200 -0.022 0.000 1.031 256 S HN 0.510 nan 8.310 nan 0.000 0.487 257 Y N -0.106 120.192 120.300 -0.003 0.000 2.788 257 Y HA 0.669 5.218 4.550 -0.003 0.000 0.335 257 Y C -1.200 174.703 175.900 0.005 0.000 1.287 257 Y CA -1.304 56.794 58.100 -0.003 0.000 1.068 257 Y CB 0.966 39.419 38.460 -0.011 0.000 1.340 257 Y HN 0.535 nan 8.280 nan 0.000 0.449 258 Q N 1.397 121.344 119.800 0.244 0.000 2.375 258 Q HA 0.740 5.078 4.340 -0.003 0.000 0.271 258 Q C -2.147 173.981 176.000 0.212 0.000 1.074 258 Q CA -0.840 55.046 55.803 0.138 0.000 0.808 258 Q CB 2.353 31.138 28.738 0.078 0.000 1.327 258 Q HN 0.821 nan 8.270 nan 0.000 0.441 259 L N 1.512 122.843 121.223 0.180 0.000 2.333 259 L HA 0.689 5.028 4.340 -0.003 0.000 0.269 259 L C -0.397 176.576 176.870 0.170 0.000 1.010 259 L CA -0.731 54.221 54.840 0.186 0.000 0.818 259 L CB 2.191 44.414 42.059 0.273 0.000 1.306 259 L HN 0.668 nan 8.230 nan 0.000 0.430 260 S N 0.999 116.800 115.700 0.169 0.000 2.634 260 S HA 0.547 5.016 4.470 -0.003 0.000 0.296 260 S C -2.292 172.471 174.600 0.271 0.000 1.104 260 S CA -1.493 56.803 58.200 0.160 0.000 0.920 260 S CB 2.023 65.278 63.200 0.092 0.000 1.111 260 S HN 0.309 nan 8.310 nan 0.000 0.493 261 P HA -0.121 nan 4.420 nan 0.000 0.218 261 P C 1.116 178.586 177.300 0.282 0.000 1.148 261 P CA 1.291 64.551 63.100 0.266 0.000 0.822 261 P CB -0.077 31.716 31.700 0.154 0.000 0.784 262 Q N -1.135 118.765 119.800 0.166 0.000 2.436 262 Q HA -0.106 4.233 4.340 -0.003 0.000 0.209 262 Q C 1.165 177.208 176.000 0.071 0.000 0.965 262 Q CA 1.054 56.921 55.803 0.108 0.000 0.910 262 Q CB -0.757 28.015 28.738 0.057 0.000 0.980 262 Q HN 0.220 nan 8.270 nan 0.000 0.491 263 D N 0.138 120.567 120.400 0.048 0.000 2.312 263 D HA -0.049 4.590 4.640 -0.003 0.000 0.211 263 D C 0.285 176.375 176.300 -0.351 0.000 0.964 263 D CA 0.765 54.657 54.000 -0.179 0.000 0.877 263 D CB 0.144 40.765 40.800 -0.298 0.000 0.924 263 D HN 0.365 nan 8.370 nan 0.000 0.515 264 F N -0.354 119.615 119.950 0.031 0.000 2.653 264 F HA 0.283 4.809 4.527 -0.003 0.000 0.304 264 F C 1.703 177.530 175.800 0.045 0.000 1.092 264 F CA -0.168 57.855 58.000 0.038 0.000 1.279 264 F CB 0.473 39.502 39.000 0.048 0.000 1.044 264 F HN -0.125 nan 8.300 nan 0.000 0.564 265 G N 1.302 110.199 108.800 0.161 0.000 2.179 265 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.257 265 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.257 265 G C -0.046 174.941 174.900 0.145 0.000 1.010 265 G CA 0.098 45.271 45.100 0.122 0.000 0.736 265 G HN 0.328 nan 8.290 nan 0.000 0.513 266 L N -0.360 120.977 121.223 0.189 0.000 2.332 266 L HA 0.605 4.943 4.340 -0.003 0.000 0.269 266 L C 0.860 177.815 176.870 0.141 0.000 1.016 266 L CA -1.225 53.721 54.840 0.176 0.000 0.809 266 L CB 1.441 43.615 42.059 0.192 0.000 1.280 266 L HN 0.400 nan 8.230 nan 0.000 0.447 267 Q N 0.557 120.432 119.800 0.126 0.000 2.257 267 Q HA 0.356 4.695 4.340 -0.003 0.000 0.255 267 Q C -0.443 175.552 176.000 -0.008 0.000 0.920 267 Q CA -0.541 55.264 55.803 0.002 0.000 0.927 267 Q CB 1.722 30.382 28.738 -0.130 0.000 1.229 267 Q HN 0.485 nan 8.270 nan 0.000 0.433 268 S N 2.005 117.694 115.700 -0.018 0.000 2.560 268 S HA 0.149 4.618 4.470 -0.003 0.000 0.284 268 S C -0.965 173.596 174.600 -0.064 0.000 1.327 268 S CA 0.058 58.283 58.200 0.040 0.000 1.055 268 S CB 0.100 63.320 63.200 0.034 0.000 0.868 268 S HN 0.558 nan 8.310 nan 0.000 0.506 269 Y N 1.313 121.653 120.300 0.067 0.000 3.175 269 Y HA 0.572 5.121 4.550 -0.002 0.000 0.313 269 Y C 0.569 176.529 175.900 0.100 0.000 1.525 269 Y CA -0.404 57.738 58.100 0.070 0.000 0.992 269 Y CB 0.692 39.191 38.460 0.065 0.000 1.347 269 Y HN 0.702 nan 8.280 nan 0.000 0.691 270 S N 0.231 116.120 115.700 0.315 0.000 2.538 270 S HA 0.280 4.749 4.470 -0.003 0.000 0.288 270 S C 0.215 174.875 174.600 0.100 0.000 1.108 270 S CA -0.785 57.514 58.200 0.165 0.000 0.971 270 S CB 1.363 64.620 63.200 0.093 0.000 1.041 270 S HN 0.808 nan 8.310 nan 0.000 0.483 271 L N 2.552 123.705 121.223 -0.117 0.000 2.021 271 L HA -0.193 4.146 4.340 -0.003 0.000 0.215 271 L C 2.411 179.250 176.870 -0.051 0.000 1.074 271 L CA 2.390 57.098 54.840 -0.221 0.000 0.760 271 L CB -0.611 41.085 42.059 -0.605 0.000 0.889 271 L HN 0.971 nan 8.230 nan 0.000 0.433 272 N N 0.159 118.832 118.700 -0.045 0.000 2.184 272 N HA -0.229 4.510 4.740 -0.003 0.000 0.190 272 N C 1.636 177.169 175.510 0.037 0.000 1.011 272 N CA 1.634 54.682 53.050 -0.003 0.000 0.867 272 N CB -0.174 38.312 38.487 -0.001 0.000 0.993 272 N HN 0.479 nan 8.380 nan 0.000 0.433 273 A N -0.293 122.563 122.820 0.060 0.000 2.070 273 A HA 0.050 4.368 4.320 -0.003 0.000 0.220 273 A C 0.731 178.395 177.584 0.134 0.000 1.159 273 A CA 0.683 52.761 52.037 0.068 0.000 0.656 273 A CB -0.256 18.785 19.000 0.067 0.000 0.800 273 A HN 0.315 nan 8.150 nan 0.000 0.453 274 L N 0.426 121.722 121.223 0.120 0.000 2.504 274 L HA 0.359 4.698 4.340 -0.003 0.000 0.249 274 L C -0.184 176.719 176.870 0.055 0.000 1.120 274 L CA -0.156 54.754 54.840 0.116 0.000 0.997 274 L CB 0.539 42.644 42.059 0.076 0.000 1.349 274 L HN 0.357 nan 8.230 nan 0.000 0.439 275 Q N 1.101 120.942 119.800 0.068 0.000 2.337 275 Q HA 0.555 4.894 4.340 -0.003 0.000 0.270 275 Q C 0.046 176.058 176.000 0.020 0.000 1.043 275 Q CA -0.578 55.245 55.803 0.032 0.000 0.794 275 Q CB 2.673 31.431 28.738 0.034 0.000 1.281 275 Q HN 0.582 nan 8.270 nan 0.000 0.446 276 G N 1.174 109.975 108.800 0.001 0.000 2.684 276 G HA2 0.447 4.406 3.960 -0.003 0.000 0.255 276 G HA3 0.447 4.406 3.960 -0.003 0.000 0.255 276 G C 0.072 174.974 174.900 0.003 0.000 1.219 276 G CA 0.365 45.460 45.100 -0.007 0.000 0.901 276 G HN 0.745 nan 8.290 nan 0.000 0.548 277 G N -1.540 107.259 108.800 -0.002 0.000 3.088 277 G HA2 0.617 4.575 3.960 -0.003 0.000 0.197 277 G HA3 0.617 4.575 3.960 -0.003 0.000 0.197 277 G C 0.016 174.912 174.900 -0.007 0.000 1.611 277 G CA 0.754 45.855 45.100 0.001 0.000 0.771 277 G HN 1.295 nan 8.290 nan 0.000 0.789 278 T N -2.071 112.477 114.554 -0.011 0.000 2.865 278 T HA 0.608 4.956 4.350 -0.003 0.000 0.294 278 T C -2.280 172.401 174.700 -0.032 0.000 1.119 278 T CA -1.162 60.926 62.100 -0.019 0.000 1.007 278 T CB 2.279 71.138 68.868 -0.015 0.000 1.225 278 T HN 0.047 nan 8.240 nan 0.000 0.515 279 P HA -0.219 nan 4.420 nan 0.000 0.216 279 P C 1.345 178.600 177.300 -0.074 0.000 1.167 279 P CA 1.751 64.811 63.100 -0.067 0.000 0.933 279 P CB 0.047 31.710 31.700 -0.063 0.000 0.793 280 E N -0.623 119.545 120.200 -0.052 0.000 2.051 280 E HA -0.210 4.138 4.350 -0.003 0.000 0.192 280 E C 2.073 178.658 176.600 -0.025 0.000 0.991 280 E CA 1.176 57.551 56.400 -0.041 0.000 0.799 280 E CB -0.430 29.255 29.700 -0.026 0.000 0.748 280 E HN 0.435 nan 8.360 nan 0.000 0.449 281 E N 0.846 121.036 120.200 -0.015 0.000 2.012 281 E HA -0.208 4.140 4.350 -0.003 0.000 0.197 281 E C 1.979 178.583 176.600 0.007 0.000 1.007 281 E CA 1.433 57.834 56.400 0.001 0.000 0.816 281 E CB -0.187 29.515 29.700 0.004 0.000 0.762 281 E HN 0.164 nan 8.360 nan 0.000 0.451 282 N N 0.584 119.278 118.700 -0.010 0.000 2.137 282 N HA -0.211 4.528 4.740 -0.003 0.000 0.190 282 N C 1.642 177.154 175.510 0.003 0.000 1.017 282 N CA 1.111 54.154 53.050 -0.011 0.000 0.859 282 N CB -0.280 38.185 38.487 -0.036 0.000 1.002 282 N HN 0.105 nan 8.380 nan 0.000 0.428 283 R N 0.845 121.318 120.500 -0.045 0.000 2.081 283 R HA -0.134 4.204 4.340 -0.003 0.000 0.235 283 R C 0.621 177.013 176.300 0.153 0.000 1.131 283 R CA 1.691 57.757 56.100 -0.058 0.000 0.960 283 R CB -0.123 30.075 30.300 -0.169 0.000 0.856 283 R HN 0.187 nan 8.270 nan 0.000 0.436 284 D N 0.609 121.063 120.400 0.089 0.000 2.117 284 D HA -0.125 4.513 4.640 -0.003 0.000 0.198 284 D C 1.995 178.356 176.300 0.103 0.000 0.982 284 D CA 1.190 55.246 54.000 0.093 0.000 0.828 284 D CB -0.223 40.605 40.800 0.046 0.000 0.967 284 D HN 0.319 nan 8.370 nan 0.000 0.464 285 I N 0.321 120.947 120.570 0.094 0.000 2.069 285 I HA -0.294 3.875 4.170 -0.003 0.000 0.237 285 I C 2.073 178.263 176.117 0.121 0.000 1.053 285 I CA 0.966 62.328 61.300 0.103 0.000 1.311 285 I CB -0.296 37.741 38.000 0.061 0.000 1.030 285 I HN -0.017 nan 8.210 nan 0.000 0.398 286 L N 0.645 121.958 121.223 0.151 0.000 2.191 286 L HA -0.145 4.193 4.340 -0.003 0.000 0.212 286 L C 2.546 179.537 176.870 0.201 0.000 1.103 286 L CA 1.855 56.807 54.840 0.186 0.000 0.769 286 L CB -1.088 41.141 42.059 0.282 0.000 0.908 286 L HN 0.229 nan 8.230 nan 0.000 0.438 287 A N -0.479 122.503 122.820 0.270 0.000 1.855 287 A HA -0.158 4.160 4.320 -0.003 0.000 0.213 287 A C 2.469 180.039 177.584 -0.024 0.000 1.195 287 A CA 1.233 53.404 52.037 0.223 0.000 0.610 287 A CB -0.457 18.712 19.000 0.281 0.000 0.837 287 A HN 0.325 nan 8.150 nan 0.000 0.444 288 R N -0.838 119.655 120.500 -0.010 0.000 2.285 288 R HA -0.032 4.306 4.340 -0.003 0.000 0.213 288 R C 1.721 178.015 176.300 -0.009 0.000 1.068 288 R CA 1.000 57.070 56.100 -0.050 0.000 1.004 288 R CB -0.216 30.073 30.300 -0.018 0.000 0.873 288 R HN 0.461 nan 8.270 nan 0.000 0.467 289 L N 0.163 121.410 121.223 0.041 0.000 2.121 289 L HA 0.067 4.406 4.340 -0.003 0.000 0.200 289 L C 1.616 178.510 176.870 0.040 0.000 1.077 289 L CA 1.504 56.378 54.840 0.057 0.000 0.766 289 L CB -0.513 41.600 42.059 0.090 0.000 0.931 289 L HN 0.147 nan 8.230 nan 0.000 0.452 290 L N -0.399 120.858 121.223 0.057 0.000 2.447 290 L HA -0.172 4.167 4.340 -0.003 0.000 0.225 290 L C 2.099 179.004 176.870 0.059 0.000 1.148 290 L CA 0.871 55.746 54.840 0.059 0.000 0.808 290 L CB -0.548 41.531 42.059 0.035 0.000 0.928 290 L HN 0.492 nan 8.230 nan 0.000 0.448 291 Q N -0.206 119.591 119.800 -0.006 0.000 2.360 291 Q HA 0.150 4.489 4.340 -0.003 0.000 0.202 291 Q C 1.051 177.021 176.000 -0.051 0.000 0.915 291 Q CA 0.421 56.175 55.803 -0.082 0.000 0.943 291 Q CB 0.681 29.270 28.738 -0.248 0.000 1.064 291 Q HN 0.509 nan 8.270 nan 0.000 0.511 292 G N 1.959 110.747 108.800 -0.020 0.000 2.291 292 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.271 292 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.271 292 G C 0.101 174.988 174.900 -0.021 0.000 1.099 292 G CA 0.324 45.417 45.100 -0.012 0.000 0.919 292 G HN 0.320 nan 8.290 nan 0.000 0.496 293 K N -0.803 119.584 120.400 -0.022 0.000 2.625 293 K HA 0.339 4.658 4.320 -0.003 0.000 0.190 293 K C 1.398 177.989 176.600 -0.014 0.000 1.174 293 K CA -0.041 56.230 56.287 -0.026 0.000 1.103 293 K CB 1.105 33.578 32.500 -0.045 0.000 0.900 293 K HN 0.469 nan 8.250 nan 0.000 0.540 294 G N 0.634 109.436 108.800 0.004 0.000 2.509 294 G HA2 0.148 4.107 3.960 -0.003 0.000 0.269 294 G HA3 0.148 4.107 3.960 -0.003 0.000 0.269 294 G C -0.293 174.575 174.900 -0.053 0.000 1.416 294 G CA -0.357 44.755 45.100 0.020 0.000 1.052 294 G HN -0.052 nan 8.290 nan 0.000 0.542 295 D N -1.092 119.206 120.400 -0.170 0.000 2.414 295 D HA 0.437 5.076 4.640 -0.003 0.000 0.251 295 D C 1.382 177.567 176.300 -0.191 0.000 1.252 295 D CA 0.257 54.090 54.000 -0.278 0.000 0.999 295 D CB 1.051 41.475 40.800 -0.627 0.000 1.093 295 D HN 0.321 nan 8.370 nan 0.000 0.515 296 A N -0.154 122.560 122.820 -0.176 0.000 1.943 296 A HA 0.202 4.521 4.320 -0.003 0.000 0.213 296 A C 1.894 179.257 177.584 -0.367 0.000 1.181 296 A CA 1.327 53.288 52.037 -0.128 0.000 0.653 296 A CB -0.699 18.328 19.000 0.046 0.000 0.833 296 A HN 0.485 nan 8.150 nan 0.000 0.451 297 A N -0.490 121.964 122.820 -0.609 0.000 1.972 297 A HA -0.156 4.162 4.320 -0.003 0.000 0.219 297 A C 1.878 179.282 177.584 -0.299 0.000 1.169 297 A CA 1.592 53.096 52.037 -0.889 0.000 0.635 297 A CB -0.953 17.673 19.000 -0.623 0.000 0.810 297 A HN 0.758 nan 8.150 nan 0.000 0.446 298 H N -0.876 118.054 119.070 -0.233 0.000 2.326 298 H HA 0.004 4.559 4.556 -0.002 0.000 0.301 298 H C 2.581 177.843 175.328 -0.111 0.000 1.081 298 H CA 0.669 56.640 56.048 -0.129 0.000 1.334 298 H CB 0.022 29.742 29.762 -0.071 0.000 1.385 298 H HN 0.561 nan 8.280 nan 0.000 0.504 299 A N 1.224 124.060 122.820 0.025 0.000 1.933 299 A HA -0.200 4.119 4.320 -0.003 0.000 0.218 299 A C 2.267 179.833 177.584 -0.031 0.000 1.175 299 A CA 1.408 53.445 52.037 0.001 0.000 0.628 299 A CB -0.284 18.715 19.000 -0.002 0.000 0.814 299 A HN 0.190 nan 8.150 nan 0.000 0.444 300 R N -0.936 119.513 120.500 -0.085 0.000 2.070 300 R HA -0.070 4.268 4.340 -0.003 0.000 0.232 300 R C 2.901 179.143 176.300 -0.095 0.000 1.138 300 R CA 2.366 58.422 56.100 -0.074 0.000 0.936 300 R CB -1.294 28.940 30.300 -0.109 0.000 0.839 300 R HN 0.620 nan 8.270 nan 0.000 0.429 301 Q N 0.244 119.980 119.800 -0.107 0.000 2.096 301 Q HA -0.106 4.232 4.340 -0.003 0.000 0.204 301 Q C 2.313 178.250 176.000 -0.105 0.000 0.982 301 Q CA 2.193 57.933 55.803 -0.104 0.000 0.850 301 Q CB -1.136 27.563 28.738 -0.064 0.000 0.901 301 Q HN 0.262 nan 8.270 nan 0.000 0.422 302 V N 0.798 120.674 119.914 -0.064 0.000 2.244 302 V HA -0.177 3.941 4.120 -0.003 0.000 0.244 302 V C 2.878 178.939 176.094 -0.054 0.000 1.042 302 V CA 1.818 64.093 62.300 -0.041 0.000 1.006 302 V CB -1.242 30.579 31.823 -0.003 0.000 0.641 302 V HN 0.757 nan 8.190 nan 0.000 0.446 303 A N 0.035 122.826 122.820 -0.048 0.000 1.948 303 A HA -0.197 4.122 4.320 -0.003 0.000 0.220 303 A C 2.384 179.906 177.584 -0.103 0.000 1.177 303 A CA 2.325 54.341 52.037 -0.034 0.000 0.636 303 A CB -0.786 18.212 19.000 -0.003 0.000 0.815 303 A HN 0.614 nan 8.150 nan 0.000 0.449 304 A N -0.039 122.627 122.820 -0.258 0.000 1.930 304 A HA -0.179 4.140 4.320 -0.003 0.000 0.217 304 A C 1.885 179.204 177.584 -0.443 0.000 1.175 304 A CA 1.883 53.519 52.037 -0.669 0.000 0.627 304 A CB -0.632 17.876 19.000 -0.820 0.000 0.815 304 A HN 0.624 nan 8.150 nan 0.000 0.443 305 N N -0.478 118.097 118.700 -0.209 0.000 2.250 305 N HA -0.045 4.694 4.740 -0.003 0.000 0.181 305 N C 1.417 176.928 175.510 0.001 0.000 1.017 305 N CA 1.230 54.231 53.050 -0.081 0.000 0.866 305 N CB -0.146 38.309 38.487 -0.053 0.000 0.985 305 N HN 0.213 nan 8.380 nan 0.000 0.429 306 V N 0.799 120.714 119.914 0.002 0.000 2.427 306 V HA -0.131 3.988 4.120 -0.003 0.000 0.248 306 V C 2.216 178.359 176.094 0.083 0.000 1.051 306 V CA 1.709 64.032 62.300 0.038 0.000 1.048 306 V CB -0.870 30.968 31.823 0.025 0.000 0.666 306 V HN 0.336 nan 8.190 nan 0.000 0.456 307 A N -0.115 122.771 122.820 0.110 0.000 1.902 307 A HA -0.192 4.127 4.320 -0.003 0.000 0.217 307 A C 2.143 179.892 177.584 0.276 0.000 1.181 307 A CA 2.042 54.214 52.037 0.224 0.000 0.623 307 A CB -0.510 18.729 19.000 0.399 0.000 0.818 307 A HN 0.453 nan 8.150 nan 0.000 0.443 308 L N -0.946 120.457 121.223 0.300 0.000 2.156 308 L HA -0.001 4.337 4.340 -0.003 0.000 0.208 308 L C 2.155 179.143 176.870 0.197 0.000 1.095 308 L CA 1.672 56.681 54.840 0.281 0.000 0.770 308 L CB -0.555 41.670 42.059 0.277 0.000 0.914 308 L HN 0.348 nan 8.230 nan 0.000 0.439 309 L N -0.856 120.470 121.223 0.171 0.000 2.056 309 L HA -0.144 4.195 4.340 -0.003 0.000 0.207 309 L C 2.196 179.245 176.870 0.299 0.000 1.078 309 L CA 1.696 56.656 54.840 0.200 0.000 0.749 309 L CB -0.494 41.668 42.059 0.171 0.000 0.901 309 L HN 0.260 nan 8.230 nan 0.000 0.433 310 L N -0.356 120.998 121.223 0.218 0.000 2.353 310 L HA -0.199 4.139 4.340 -0.003 0.000 0.220 310 L C 2.459 179.480 176.870 0.253 0.000 1.133 310 L CA 1.154 56.121 54.840 0.213 0.000 0.798 310 L CB -0.511 41.606 42.059 0.097 0.000 0.922 310 L HN 0.355 nan 8.230 nan 0.000 0.445 311 K N 0.685 121.207 120.400 0.204 0.000 2.296 311 K HA -0.080 4.238 4.320 -0.003 0.000 0.200 311 K C 1.844 178.527 176.600 0.139 0.000 1.048 311 K CA 0.660 57.035 56.287 0.148 0.000 0.966 311 K CB 0.130 32.700 32.500 0.118 0.000 0.754 311 K HN 0.326 nan 8.250 nan 0.000 0.466 312 L N 0.048 121.372 121.223 0.168 0.000 2.478 312 L HA 0.014 4.352 4.340 -0.003 0.000 0.223 312 L C 0.950 177.767 176.870 -0.088 0.000 1.140 312 L CA 0.364 55.220 54.840 0.027 0.000 0.842 312 L CB -0.036 42.008 42.059 -0.025 0.000 0.953 312 L HN 0.089 nan 8.230 nan 0.000 0.452 313 F N -0.313 119.659 119.950 0.036 0.000 2.695 313 F HA 0.317 4.841 4.527 -0.004 0.000 0.303 313 F C 1.676 177.496 175.800 0.034 0.000 1.091 313 F CA 0.412 58.435 58.000 0.038 0.000 1.300 313 F CB 0.469 39.495 39.000 0.044 0.000 1.071 313 F HN 0.097 nan 8.300 nan 0.000 0.578 314 G N -0.428 108.466 108.800 0.156 0.000 2.179 314 G HA2 -0.200 3.759 3.960 -0.003 0.000 0.220 314 G HA3 -0.200 3.759 3.960 -0.003 0.000 0.220 314 G C 0.031 174.987 174.900 0.093 0.000 0.990 314 G CA -0.493 44.667 45.100 0.100 0.000 0.646 314 G HN 0.131 nan 8.290 nan 0.000 0.517 315 Q N 1.277 121.147 119.800 0.117 0.000 2.421 315 Q HA 0.404 4.743 4.340 -0.003 0.000 0.242 315 Q C 0.116 176.152 176.000 0.061 0.000 1.024 315 Q CA -0.419 55.437 55.803 0.088 0.000 0.891 315 Q CB 1.245 30.042 28.738 0.099 0.000 1.222 315 Q HN 0.327 nan 8.270 nan 0.000 0.483 316 D N 0.921 121.335 120.400 0.024 0.000 2.349 316 D HA -0.069 4.569 4.640 -0.003 0.000 0.215 316 D C 0.142 176.404 176.300 -0.063 0.000 1.016 316 D CA 0.411 54.400 54.000 -0.018 0.000 0.870 316 D CB 0.289 41.068 40.800 -0.034 0.000 0.917 316 D HN 0.474 nan 8.370 nan 0.000 0.524 317 N N 1.249 119.909 118.700 -0.066 0.000 2.602 317 N HA 0.103 4.841 4.740 -0.003 0.000 0.238 317 N C 1.290 176.745 175.510 -0.092 0.000 1.084 317 N CA -0.248 52.710 53.050 -0.154 0.000 0.952 317 N CB 0.362 38.666 38.487 -0.305 0.000 1.244 317 N HN -0.080 nan 8.380 nan 0.000 0.512 318 L N 1.985 123.138 121.223 -0.117 0.000 2.081 318 L HA -0.225 4.114 4.340 -0.003 0.000 0.212 318 L C 2.406 179.286 176.870 0.016 0.000 1.080 318 L CA 1.299 56.089 54.840 -0.084 0.000 0.754 318 L CB -0.274 41.540 42.059 -0.408 0.000 0.893 318 L HN 0.579 nan 8.230 nan 0.000 0.433 319 R N -1.035 119.435 120.500 -0.049 0.000 2.066 319 R HA -0.124 4.214 4.340 -0.003 0.000 0.232 319 R C 2.246 178.651 176.300 0.176 0.000 1.131 319 R CA 1.412 57.546 56.100 0.057 0.000 0.955 319 R CB -0.459 29.844 30.300 0.005 0.000 0.851 319 R HN 0.517 nan 8.270 nan 0.000 0.432 320 H N -0.035 119.058 119.070 0.038 0.000 2.353 320 H HA -0.036 4.518 4.556 -0.003 0.000 0.300 320 H C 1.810 177.172 175.328 0.056 0.000 1.090 320 H CA 0.782 56.854 56.048 0.039 0.000 1.327 320 H CB 0.073 29.850 29.762 0.025 0.000 1.383 320 H HN 0.191 nan 8.280 nan 0.000 0.508 321 N N 0.915 119.733 118.700 0.197 0.000 2.061 321 N HA -0.153 4.586 4.740 -0.003 0.000 0.193 321 N C 2.060 177.661 175.510 0.151 0.000 1.030 321 N CA 1.267 54.408 53.050 0.151 0.000 0.856 321 N CB -0.568 38.011 38.487 0.152 0.000 1.023 321 N HN 0.348 nan 8.380 nan 0.000 0.424 322 A N 0.956 123.895 122.820 0.198 0.000 1.877 322 A HA -0.223 4.096 4.320 -0.003 0.000 0.216 322 A C 2.199 179.857 177.584 0.124 0.000 1.186 322 A CA 1.787 53.933 52.037 0.182 0.000 0.620 322 A CB -0.827 18.333 19.000 0.267 0.000 0.822 322 A HN 0.449 nan 8.150 nan 0.000 0.443 323 Q N -0.374 119.502 119.800 0.127 0.000 2.096 323 Q HA -0.152 4.187 4.340 -0.003 0.000 0.204 323 Q C 1.994 178.030 176.000 0.059 0.000 0.982 323 Q CA 1.613 57.468 55.803 0.088 0.000 0.850 323 Q CB -0.237 28.551 28.738 0.083 0.000 0.901 323 Q HN 0.667 nan 8.270 nan 0.000 0.422 324 L N 0.062 121.321 121.223 0.061 0.000 2.027 324 L HA -0.140 4.199 4.340 -0.003 0.000 0.206 324 L C 2.655 179.546 176.870 0.035 0.000 1.074 324 L CA 1.072 55.934 54.840 0.037 0.000 0.745 324 L CB -0.923 41.157 42.059 0.035 0.000 0.898 324 L HN 0.350 nan 8.230 nan 0.000 0.433 325 A N 0.229 123.077 122.820 0.046 0.000 1.917 325 A HA -0.220 4.098 4.320 -0.003 0.000 0.219 325 A C 2.286 179.890 177.584 0.034 0.000 1.182 325 A CA 1.579 53.639 52.037 0.037 0.000 0.633 325 A CB -0.774 18.251 19.000 0.042 0.000 0.819 325 A HN 0.365 nan 8.150 nan 0.000 0.448 326 L N -1.295 119.952 121.223 0.040 0.000 2.083 326 L HA -0.185 4.154 4.340 -0.003 0.000 0.209 326 L C 2.672 179.559 176.870 0.028 0.000 1.083 326 L CA 1.781 56.642 54.840 0.035 0.000 0.752 326 L CB -0.277 41.808 42.059 0.044 0.000 0.899 326 L HN 0.426 nan 8.230 nan 0.000 0.433 327 E N -0.698 119.518 120.200 0.026 0.000 2.158 327 E HA -0.137 4.212 4.350 -0.003 0.000 0.191 327 E C 2.005 178.614 176.600 0.015 0.000 0.982 327 E CA 1.215 57.626 56.400 0.018 0.000 0.823 327 E CB 0.044 29.752 29.700 0.013 0.000 0.766 327 E HN 0.238 nan 8.360 nan 0.000 0.468 328 T N 0.591 115.155 114.554 0.018 0.000 2.746 328 T HA -0.086 4.263 4.350 -0.003 0.000 0.267 328 T C 1.788 176.501 174.700 0.022 0.000 1.039 328 T CA 1.128 63.238 62.100 0.017 0.000 1.142 328 T CB -0.180 68.698 68.868 0.018 0.000 0.866 328 T HN 0.116 nan 8.240 nan 0.000 0.444 329 I N 0.672 121.257 120.570 0.025 0.000 2.036 329 I HA -0.204 3.964 4.170 -0.003 0.000 0.231 329 I C 2.786 178.914 176.117 0.019 0.000 1.044 329 I CA 1.384 62.701 61.300 0.027 0.000 1.315 329 I CB -0.402 37.615 38.000 0.028 0.000 1.051 329 I HN 0.092 nan 8.210 nan 0.000 0.391 330 R N 0.571 121.080 120.500 0.015 0.000 2.267 330 R HA -0.267 4.071 4.340 -0.003 0.000 0.259 330 R C 2.288 178.589 176.300 0.003 0.000 1.192 330 R CA 1.955 58.060 56.100 0.007 0.000 1.013 330 R CB -0.353 29.952 30.300 0.009 0.000 0.877 330 R HN 0.360 nan 8.270 nan 0.000 0.474 331 S N -1.288 114.416 115.700 0.007 0.000 2.423 331 S HA -0.051 4.417 4.470 -0.003 0.000 0.231 331 S C 1.429 176.031 174.600 0.003 0.000 1.014 331 S CA 1.574 59.776 58.200 0.004 0.000 0.965 331 S CB -0.168 63.037 63.200 0.008 0.000 0.785 331 S HN 0.716 nan 8.310 nan 0.000 0.495 332 G N -0.152 108.652 108.800 0.008 0.000 2.267 332 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.257 332 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.257 332 G C 1.107 176.028 174.900 0.034 0.000 0.998 332 G CA 1.322 46.428 45.100 0.009 0.000 0.620 332 G HN 0.740 nan 8.290 nan 0.000 0.529 333 T N 0.242 114.812 114.554 0.026 0.000 2.869 333 T HA 0.115 4.463 4.350 -0.003 0.000 0.270 333 T C 2.580 177.301 174.700 0.035 0.000 1.082 333 T CA 2.740 64.858 62.100 0.029 0.000 1.123 333 T CB -0.438 68.442 68.868 0.019 0.000 0.856 333 T HN 1.438 nan 8.240 nan 0.000 0.499 334 A N 0.283 123.127 122.820 0.040 0.000 1.873 334 A HA 0.101 4.419 4.320 -0.003 0.000 0.215 334 A C 2.004 179.548 177.584 -0.066 0.000 1.186 334 A CA 1.388 53.444 52.037 0.033 0.000 0.616 334 A CB -1.152 17.881 19.000 0.054 0.000 0.823 334 A HN 0.611 nan 8.150 nan 0.000 0.442 335 F N 1.368 121.199 119.950 -0.199 0.000 2.202 335 F HA -0.158 4.368 4.527 -0.001 0.000 0.301 335 F C 1.963 177.605 175.800 -0.262 0.000 1.082 335 F CA 1.991 59.798 58.000 -0.321 0.000 1.313 335 F CB -0.201 38.638 39.000 -0.267 0.000 1.024 335 F HN 0.376 nan 8.300 nan 0.000 0.495 336 E N -0.429 119.798 120.200 0.044 0.000 2.510 336 E HA -0.198 4.151 4.350 -0.003 0.000 0.202 336 E C 1.942 178.492 176.600 -0.085 0.000 1.072 336 E CA 0.326 56.733 56.400 0.010 0.000 0.883 336 E CB -0.161 29.562 29.700 0.039 0.000 0.818 336 E HN 0.433 nan 8.360 nan 0.000 0.548 337 R N 0.522 120.932 120.500 -0.151 0.000 2.282 337 R HA -0.011 4.327 4.340 -0.003 0.000 0.195 337 R C 2.110 178.339 176.300 -0.118 0.000 0.909 337 R CA 0.378 56.450 56.100 -0.046 0.000 1.039 337 R CB 0.471 30.855 30.300 0.140 0.000 1.015 337 R HN 0.183 nan 8.270 nan 0.000 0.513 338 V N -2.855 116.690 119.914 -0.615 0.000 2.951 338 V HA 0.053 4.171 4.120 -0.003 0.000 0.255 338 V C 1.469 177.282 176.094 -0.469 0.000 1.088 338 V CA 1.459 63.294 62.300 -0.775 0.000 1.109 338 V CB 0.284 31.174 31.823 -1.556 0.000 0.724 338 V HN 0.061 nan 8.190 nan 0.000 0.471 339 T N 1.063 115.361 114.554 -0.428 0.000 2.894 339 T HA 0.227 4.576 4.350 -0.003 0.000 0.258 339 T C 2.148 176.796 174.700 -0.087 0.000 1.043 339 T CA 1.479 63.451 62.100 -0.213 0.000 1.141 339 T CB -0.254 68.539 68.868 -0.124 0.000 0.873 339 T HN 0.668 nan 8.240 nan 0.000 0.449 340 A N 1.127 123.907 122.820 -0.065 0.000 1.972 340 A HA 0.014 4.332 4.320 -0.003 0.000 0.219 340 A C 2.157 179.748 177.584 0.012 0.000 1.169 340 A CA 1.150 53.180 52.037 -0.011 0.000 0.635 340 A CB -0.581 18.421 19.000 0.003 0.000 0.810 340 A HN 0.409 nan 8.150 nan 0.000 0.446 341 L N -0.946 120.291 121.223 0.022 0.000 2.209 341 L HA 0.256 4.595 4.340 -0.003 0.000 0.207 341 L C 2.374 179.271 176.870 0.044 0.000 1.094 341 L CA 1.637 56.516 54.840 0.065 0.000 0.790 341 L CB -0.467 41.679 42.059 0.146 0.000 0.932 341 L HN 0.256 nan 8.230 nan 0.000 0.447 342 A N -0.522 122.300 122.820 0.004 0.000 2.239 342 A HA 0.310 4.629 4.320 -0.003 0.000 0.209 342 A C 1.639 179.231 177.584 0.013 0.000 1.171 342 A CA 0.804 52.845 52.037 0.006 0.000 0.768 342 A CB -0.879 18.108 19.000 -0.021 0.000 0.790 342 A HN 0.431 nan 8.150 nan 0.000 0.478 343 A N 0.605 123.434 122.820 0.016 0.000 3.003 343 A HA 0.546 4.865 4.320 -0.003 0.000 0.301 343 A C 0.519 178.118 177.584 0.026 0.000 1.280 343 A CA -0.296 51.752 52.037 0.018 0.000 0.973 343 A CB -0.265 18.743 19.000 0.014 0.000 1.110 343 A HN 0.665 nan 8.150 nan 0.000 0.590 344 R N 0.000 120.520 120.500 0.033 0.000 2.786 344 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 344 R CA 0.000 56.124 56.100 0.040 0.000 0.921 344 R CB 0.000 30.328 30.300 0.046 0.000 0.687 344 R HN 0.000 nan 8.270 nan 0.000 0.535