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 3ljq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNKPIVLSTW NFGLHANVEA WKVLSKGGKA LDAVEKGVRL VEDDPTERSV DATA SEQUENCE GYGGRPDRDG RVTLDACIMD ENYNIGSVAC MEHIKNPISV ARAVMEKTPH DATA SEQUENCE VMLVGDGALE FALSQGFKKE NLLTAESEKE WKEWLKXXXX XXXXXXXXXD DATA SEQUENCE CIGMIALDAQ GNLSGACTTS GMAYKMHGRV GDSPIIGAGL FVDNEIGAAT DATA SEQUENCE ATGHGEEVIR TVGTHLVVEL MNQGRTPQQA CKEAVERIVK IVNRRGKNLK DATA SEQUENCE DIQVGFIALN KKGEYGAYCI QDGFNFAVHD QKGNRLETPG FALK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.735 174.700 0.058 0.000 1.109 2 T CA 0.000 62.126 62.100 0.044 0.000 1.349 2 T CB 0.000 68.890 68.868 0.037 0.000 0.612 3 N N 3.204 121.950 118.700 0.077 0.000 2.462 3 N HA 0.497 5.237 4.740 -0.001 0.000 0.242 3 N C -0.740 174.836 175.510 0.111 0.000 1.010 3 N CA -0.455 52.656 53.050 0.101 0.000 0.939 3 N CB 0.099 38.662 38.487 0.127 0.000 1.127 3 N HN 0.723 nan 8.380 nan 0.000 0.509 4 K N 2.157 122.619 120.400 0.103 0.000 2.546 4 K HA 0.605 4.924 4.320 -0.001 0.000 0.264 4 K C -3.130 173.523 176.600 0.089 0.000 0.937 4 K CA -1.497 54.847 56.287 0.095 0.000 0.833 4 K CB 1.879 34.409 32.500 0.050 0.000 1.378 4 K HN 0.140 nan 8.250 nan 0.000 0.432 5 P HA 0.382 nan 4.420 nan 0.000 0.276 5 P C -0.837 176.630 177.300 0.279 0.000 1.252 5 P CA -0.558 62.583 63.100 0.069 0.000 0.802 5 P CB 1.062 32.670 31.700 -0.153 0.000 1.035 6 I N -0.239 120.478 120.570 0.245 0.000 2.775 6 I HA 0.460 4.629 4.170 -0.001 0.000 0.295 6 I C -1.825 174.412 176.117 0.200 0.000 1.287 6 I CA -1.089 60.376 61.300 0.275 0.000 1.029 6 I CB 2.345 40.450 38.000 0.175 0.000 1.282 6 I HN 0.176 nan 8.210 nan 0.000 0.426 7 V N 7.619 127.647 119.914 0.189 0.000 2.760 7 V HA 0.664 4.784 4.120 -0.001 0.000 0.309 7 V C -1.770 174.373 176.094 0.082 0.000 1.077 7 V CA -0.331 62.051 62.300 0.137 0.000 0.910 7 V CB 2.054 33.984 31.823 0.178 0.000 1.008 7 V HN 0.641 nan 8.190 nan 0.000 0.424 8 L N 5.631 126.900 121.223 0.075 0.000 2.362 8 L HA 0.918 5.258 4.340 -0.001 0.000 0.271 8 L C -0.041 176.909 176.870 0.132 0.000 1.002 8 L CA 0.292 55.187 54.840 0.093 0.000 0.818 8 L CB 2.283 44.385 42.059 0.072 0.000 1.298 8 L HN 0.972 nan 8.230 nan 0.000 0.420 9 S N -1.008 114.796 115.700 0.173 0.000 2.607 9 S HA 0.779 5.249 4.470 -0.001 0.000 0.273 9 S C -0.588 174.161 174.600 0.248 0.000 1.148 9 S CA -0.645 57.675 58.200 0.201 0.000 0.833 9 S CB 1.542 64.855 63.200 0.188 0.000 1.130 9 S HN 0.621 nan 8.310 nan 0.000 0.470 10 T N -0.923 113.820 114.554 0.314 0.000 2.889 10 T HA 0.605 4.955 4.350 -0.001 0.000 0.291 10 T C -0.353 174.523 174.700 0.294 0.000 0.995 10 T CA -0.310 61.963 62.100 0.288 0.000 1.092 10 T CB -0.614 68.476 68.868 0.371 0.000 0.954 10 T HN 1.047 nan 8.240 nan 0.000 0.506 11 W N 0.927 122.160 121.300 -0.112 0.000 3.078 11 W HA -0.263 4.396 4.660 -0.001 0.000 0.319 11 W C 0.973 177.282 176.519 -0.349 0.000 0.167 11 W CA 0.205 57.333 57.345 -0.363 0.000 0.459 11 W CB -1.094 27.989 29.460 -0.629 0.000 2.859 11 W HN 0.770 nan 8.180 nan 0.000 0.416 12 N N 0.435 119.089 118.700 -0.077 0.000 2.104 12 N HA -0.181 4.559 4.740 -0.001 0.000 0.190 12 N C 1.146 176.610 175.510 -0.076 0.000 1.024 12 N CA 2.382 55.356 53.050 -0.127 0.000 0.853 12 N CB -0.568 37.851 38.487 -0.114 0.000 1.008 12 N HN 0.411 nan 8.380 nan 0.000 0.424 13 F N -0.348 119.634 119.950 0.054 0.000 2.641 13 F HA 0.352 4.879 4.527 -0.001 0.000 0.298 13 F C 2.001 177.814 175.800 0.022 0.000 1.146 13 F CA -0.067 57.978 58.000 0.074 0.000 1.464 13 F CB -1.432 37.661 39.000 0.156 0.000 1.101 13 F HN -0.067 nan 8.300 nan 0.000 0.585 14 G N 1.147 110.243 108.800 0.494 0.000 2.448 14 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.219 14 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.219 14 G C 1.599 176.540 174.900 0.068 0.000 1.127 14 G CA 0.882 46.151 45.100 0.281 0.000 0.766 14 G HN 0.434 nan 8.290 nan 0.000 0.552 15 L N 0.427 121.581 121.223 -0.114 0.000 2.017 15 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 15 L C 2.768 179.562 176.870 -0.128 0.000 1.073 15 L CA 1.750 56.462 54.840 -0.215 0.000 0.745 15 L CB -0.512 41.312 42.059 -0.391 0.000 0.894 15 L HN 0.297 nan 8.230 nan 0.000 0.432 16 H N -0.777 118.354 119.070 0.102 0.000 2.357 16 H HA 0.037 4.593 4.556 -0.001 0.000 0.301 16 H C 2.161 177.546 175.328 0.095 0.000 1.082 16 H CA 1.205 57.307 56.048 0.091 0.000 1.342 16 H CB -0.751 29.066 29.762 0.091 0.000 1.389 16 H HN 0.468 nan 8.280 nan 0.000 0.511 17 A N 1.803 124.737 122.820 0.190 0.000 1.902 17 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 17 A C 2.268 179.935 177.584 0.137 0.000 1.181 17 A CA 1.666 53.783 52.037 0.133 0.000 0.623 17 A CB -0.414 18.649 19.000 0.105 0.000 0.818 17 A HN 0.335 nan 8.150 nan 0.000 0.443 18 N N 0.218 119.003 118.700 0.142 0.000 2.137 18 N HA -0.140 4.600 4.740 -0.001 0.000 0.190 18 N C 1.597 177.249 175.510 0.237 0.000 1.017 18 N CA 1.548 54.705 53.050 0.178 0.000 0.859 18 N CB -0.677 37.909 38.487 0.166 0.000 1.002 18 N HN 0.258 nan 8.380 nan 0.000 0.428 19 V N 1.604 121.653 119.914 0.225 0.000 2.332 19 V HA -0.193 3.927 4.120 -0.001 0.000 0.248 19 V C 2.134 178.352 176.094 0.207 0.000 1.055 19 V CA 1.576 64.020 62.300 0.240 0.000 1.038 19 V CB -0.363 31.573 31.823 0.189 0.000 0.651 19 V HN 0.295 nan 8.190 nan 0.000 0.450 20 E N 0.301 120.595 120.200 0.156 0.000 2.072 20 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 20 E C 2.383 179.044 176.600 0.102 0.000 0.985 20 E CA 1.398 57.866 56.400 0.113 0.000 0.801 20 E CB -0.600 29.152 29.700 0.086 0.000 0.750 20 E HN 0.569 nan 8.360 nan 0.000 0.452 21 A N 1.440 124.331 122.820 0.118 0.000 1.908 21 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 21 A C 2.014 179.653 177.584 0.092 0.000 1.181 21 A CA 1.151 53.246 52.037 0.096 0.000 0.627 21 A CB -1.098 17.973 19.000 0.118 0.000 0.818 21 A HN 0.471 nan 8.150 nan 0.000 0.445 22 W N 0.826 122.062 121.300 -0.107 0.000 2.425 22 W HA -0.104 4.555 4.660 -0.001 0.000 0.277 22 W C 1.669 178.120 176.519 -0.113 0.000 1.231 22 W CA 1.522 58.740 57.345 -0.211 0.000 1.248 22 W CB -0.060 29.131 29.460 -0.448 0.000 1.117 22 W HN 0.364 nan 8.180 nan 0.000 0.568 23 K N -0.191 120.240 120.400 0.052 0.000 2.152 23 K HA -0.186 4.134 4.320 -0.001 0.000 0.206 23 K C 1.713 178.249 176.600 -0.107 0.000 1.048 23 K CA 1.610 57.888 56.287 -0.015 0.000 0.933 23 K CB -0.339 32.181 32.500 0.033 0.000 0.721 23 K HN 0.040 nan 8.250 nan 0.000 0.447 24 V N 1.291 121.139 119.914 -0.110 0.000 2.331 24 V HA -0.163 3.956 4.120 -0.001 0.000 0.242 24 V C 2.135 178.084 176.094 -0.242 0.000 1.034 24 V CA 1.314 63.534 62.300 -0.134 0.000 1.027 24 V CB -0.333 31.441 31.823 -0.081 0.000 0.667 24 V HN 0.230 nan 8.190 nan 0.000 0.457 25 L N 1.063 122.080 121.223 -0.343 0.000 2.083 25 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 25 L C 2.641 179.095 176.870 -0.695 0.000 1.083 25 L CA 1.845 56.399 54.840 -0.478 0.000 0.752 25 L CB -0.683 41.059 42.059 -0.529 0.000 0.899 25 L HN 0.550 nan 8.230 nan 0.000 0.433 26 S N -0.737 114.380 115.700 -0.971 0.000 2.481 26 S HA -0.101 4.369 4.470 -0.001 0.000 0.231 26 S C 1.575 175.939 174.600 -0.392 0.000 0.996 26 S CA 0.497 58.176 58.200 -0.869 0.000 0.942 26 S CB -0.193 62.458 63.200 -0.916 0.000 0.768 26 S HN 0.409 nan 8.310 nan 0.000 0.520 27 K N 0.733 120.953 120.400 -0.301 0.000 2.410 27 K HA 0.322 4.642 4.320 -0.001 0.000 0.200 27 K C 1.005 177.514 176.600 -0.152 0.000 1.023 27 K CA 0.298 56.480 56.287 -0.174 0.000 1.149 27 K CB 0.153 32.577 32.500 -0.126 0.000 0.859 27 K HN 0.492 nan 8.250 nan 0.000 0.514 28 G N 1.391 110.076 108.800 -0.191 0.000 2.136 28 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.242 28 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.242 28 G C 0.444 175.273 174.900 -0.118 0.000 0.989 28 G CA -0.131 44.883 45.100 -0.142 0.000 0.682 28 G HN 0.496 nan 8.290 nan 0.000 0.522 29 G N -0.523 108.198 108.800 -0.132 0.000 2.653 29 G HA2 0.506 4.465 3.960 -0.001 0.000 0.265 29 G HA3 0.506 4.465 3.960 -0.001 0.000 0.265 29 G C 0.225 175.071 174.900 -0.090 0.000 1.237 29 G CA -0.326 44.715 45.100 -0.098 0.000 0.946 29 G HN 0.477 nan 8.290 nan 0.000 0.522 30 K N 0.007 120.368 120.400 -0.065 0.000 2.270 30 K HA 0.375 4.695 4.320 -0.001 0.000 0.276 30 K C 1.366 177.935 176.600 -0.052 0.000 1.023 30 K CA 0.133 56.387 56.287 -0.054 0.000 0.955 30 K CB 1.494 33.970 32.500 -0.040 0.000 0.975 30 K HN 0.412 nan 8.250 nan 0.000 0.471 31 A N 3.186 125.976 122.820 -0.049 0.000 1.917 31 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 31 A C 1.926 179.494 177.584 -0.027 0.000 1.182 31 A CA 1.591 53.605 52.037 -0.037 0.000 0.633 31 A CB -0.472 18.507 19.000 -0.036 0.000 0.819 31 A HN 0.732 nan 8.150 nan 0.000 0.448 32 L N 0.004 121.209 121.223 -0.030 0.000 2.046 32 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 32 L C 1.668 178.533 176.870 -0.009 0.000 1.077 32 L CA 2.546 57.374 54.840 -0.020 0.000 0.747 32 L CB -0.607 41.439 42.059 -0.022 0.000 0.896 32 L HN 0.358 nan 8.230 nan 0.000 0.432 33 D N -0.309 120.083 120.400 -0.014 0.000 2.144 33 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 33 D C 2.158 178.455 176.300 -0.005 0.000 0.978 33 D CA 1.377 55.372 54.000 -0.009 0.000 0.833 33 D CB -0.033 40.756 40.800 -0.019 0.000 0.961 33 D HN 0.510 nan 8.370 nan 0.000 0.470 34 A N 1.006 123.818 122.820 -0.013 0.000 1.902 34 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 34 A C 2.490 180.086 177.584 0.021 0.000 1.181 34 A CA 2.018 54.053 52.037 -0.004 0.000 0.623 34 A CB -0.779 18.211 19.000 -0.017 0.000 0.818 34 A HN 0.233 nan 8.150 nan 0.000 0.443 35 V N -2.029 117.897 119.914 0.020 0.000 2.548 35 V HA -0.146 3.973 4.120 -0.001 0.000 0.249 35 V C 2.089 178.201 176.094 0.031 0.000 1.055 35 V CA 2.187 64.507 62.300 0.032 0.000 1.065 35 V CB -0.823 31.017 31.823 0.028 0.000 0.681 35 V HN 0.652 nan 8.190 nan 0.000 0.462 36 E N 1.133 121.348 120.200 0.025 0.000 2.051 36 E HA -0.294 4.056 4.350 -0.001 0.000 0.192 36 E C 2.342 178.961 176.600 0.032 0.000 0.991 36 E CA 1.758 58.177 56.400 0.030 0.000 0.799 36 E CB -0.208 29.512 29.700 0.033 0.000 0.748 36 E HN 0.690 nan 8.360 nan 0.000 0.449 37 K N -0.241 120.176 120.400 0.028 0.000 2.063 37 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 37 K C 2.094 178.717 176.600 0.037 0.000 1.048 37 K CA 1.439 57.744 56.287 0.030 0.000 0.928 37 K CB -0.381 32.134 32.500 0.024 0.000 0.713 37 K HN 0.229 nan 8.250 nan 0.000 0.442 38 G N 0.698 109.525 108.800 0.044 0.000 2.433 38 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.216 38 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.216 38 G C 1.445 176.365 174.900 0.033 0.000 1.186 38 G CA 1.301 46.433 45.100 0.055 0.000 0.779 38 G HN 0.334 nan 8.290 nan 0.000 0.543 39 V N -1.695 118.231 119.914 0.021 0.000 2.951 39 V HA 0.194 4.314 4.120 -0.001 0.000 0.255 39 V C 2.450 178.531 176.094 -0.023 0.000 1.088 39 V CA 1.291 63.583 62.300 -0.012 0.000 1.109 39 V CB -0.449 31.374 31.823 0.000 0.000 0.724 39 V HN 0.263 nan 8.190 nan 0.000 0.471 40 R N -0.103 120.400 120.500 0.006 0.000 2.152 40 R HA -0.028 4.311 4.340 -0.001 0.000 0.232 40 R C 2.211 178.515 176.300 0.007 0.000 1.117 40 R CA 1.663 57.771 56.100 0.014 0.000 0.981 40 R CB -0.550 29.770 30.300 0.033 0.000 0.870 40 R HN 0.541 nan 8.270 nan 0.000 0.451 41 L N 0.452 121.677 121.223 0.005 0.000 2.042 41 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 41 L C 1.893 178.750 176.870 -0.022 0.000 1.076 41 L CA 1.650 56.495 54.840 0.009 0.000 0.749 41 L CB -0.076 42.001 42.059 0.031 0.000 0.893 41 L HN -0.084 nan 8.230 nan 0.000 0.432 42 V N -0.843 119.019 119.914 -0.086 0.000 2.535 42 V HA -0.137 3.982 4.120 -0.001 0.000 0.246 42 V C 2.352 178.376 176.094 -0.117 0.000 1.045 42 V CA 1.393 63.584 62.300 -0.182 0.000 1.058 42 V CB -0.529 31.012 31.823 -0.471 0.000 0.689 42 V HN 0.443 nan 8.190 nan 0.000 0.461 43 E N 0.308 120.466 120.200 -0.069 0.000 2.130 43 E HA -0.266 4.084 4.350 -0.001 0.000 0.196 43 E C 1.730 178.365 176.600 0.059 0.000 0.998 43 E CA 1.568 57.963 56.400 -0.008 0.000 0.806 43 E CB -0.146 29.558 29.700 0.007 0.000 0.738 43 E HN 0.554 nan 8.360 nan 0.000 0.459 44 D N 0.563 120.997 120.400 0.057 0.000 2.277 44 D HA -0.072 4.568 4.640 -0.001 0.000 0.208 44 D C 0.261 176.660 176.300 0.166 0.000 0.962 44 D CA 0.676 54.743 54.000 0.112 0.000 0.865 44 D CB -0.059 40.781 40.800 0.068 0.000 0.939 44 D HN 0.004 nan 8.370 nan 0.000 0.510 45 D N 0.481 120.922 120.400 0.069 0.000 2.380 45 D HA 0.056 4.696 4.640 -0.001 0.000 0.230 45 D C -1.627 174.630 176.300 -0.072 0.000 1.154 45 D CA -2.063 51.948 54.000 0.017 0.000 0.859 45 D CB 1.727 42.522 40.800 -0.008 0.000 1.045 45 D HN -0.002 nan 8.370 nan 0.000 0.495 46 P HA -0.117 nan 4.420 nan 0.000 0.225 46 P C 1.023 178.168 177.300 -0.259 0.000 1.148 46 P CA 0.891 63.697 63.100 -0.490 0.000 0.779 46 P CB 0.007 31.192 31.700 -0.859 0.000 0.780 47 T N -4.005 110.467 114.554 -0.138 0.000 3.113 47 T HA 0.043 4.393 4.350 -0.001 0.000 0.256 47 T C 0.700 175.375 174.700 -0.041 0.000 1.131 47 T CA 0.174 62.225 62.100 -0.080 0.000 1.074 47 T CB -0.401 68.440 68.868 -0.045 0.000 0.944 47 T HN -0.040 nan 8.240 nan 0.000 0.516 48 E N 1.998 122.179 120.200 -0.031 0.000 2.046 48 E HA 0.290 4.639 4.350 -0.001 0.000 0.279 48 E C 0.397 176.984 176.600 -0.022 0.000 0.989 48 E CA -0.399 56.018 56.400 0.029 0.000 0.798 48 E CB 1.004 30.737 29.700 0.054 0.000 1.086 48 E HN 0.281 nan 8.360 nan 0.000 0.399 49 R N 0.768 121.251 120.500 -0.029 0.000 2.317 49 R HA 0.047 4.387 4.340 -0.001 0.000 0.208 49 R C 1.131 177.385 176.300 -0.078 0.000 0.914 49 R CA 0.164 56.221 56.100 -0.071 0.000 1.060 49 R CB 0.074 30.326 30.300 -0.081 0.000 1.015 49 R HN 0.318 nan 8.270 nan 0.000 0.498 50 S N -1.402 114.276 115.700 -0.036 0.000 2.578 50 S HA 0.249 4.719 4.470 -0.001 0.000 0.231 50 S C 0.310 174.898 174.600 -0.020 0.000 0.994 50 S CA -0.453 57.722 58.200 -0.041 0.000 0.956 50 S CB 0.602 63.785 63.200 -0.028 0.000 0.870 50 S HN -0.114 nan 8.310 nan 0.000 0.494 51 V N 1.129 121.022 119.914 -0.034 0.000 2.711 51 V HA 0.723 4.843 4.120 -0.001 0.000 0.304 51 V C 0.942 177.014 176.094 -0.038 0.000 1.097 51 V CA -0.172 62.099 62.300 -0.049 0.000 0.906 51 V CB 0.695 32.448 31.823 -0.117 0.000 1.015 51 V HN 0.611 nan 8.190 nan 0.000 0.427 52 G N 3.743 112.532 108.800 -0.018 0.000 2.611 52 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.301 52 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.301 52 G C -0.166 174.783 174.900 0.082 0.000 1.233 52 G CA 0.801 45.916 45.100 0.025 0.000 0.993 52 G HN 1.439 nan 8.290 nan 0.000 0.553 53 Y N 2.943 123.224 120.300 -0.031 0.000 2.620 53 Y HA 0.368 4.918 4.550 -0.001 0.000 0.330 53 Y C 1.617 177.504 175.900 -0.022 0.000 1.186 53 Y CA 0.842 58.931 58.100 -0.019 0.000 1.467 53 Y CB 0.393 38.848 38.460 -0.007 0.000 1.262 53 Y HN 2.272 nan 8.280 nan 0.000 0.550 54 G N 3.226 111.922 108.800 -0.174 0.000 2.176 54 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.253 54 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.253 54 G C 0.609 175.436 174.900 -0.120 0.000 0.979 54 G CA 0.058 45.002 45.100 -0.260 0.000 0.641 54 G HN 1.297 nan 8.290 nan 0.000 0.530 55 G N 0.128 108.886 108.800 -0.071 0.000 2.432 55 G HA2 0.431 4.390 3.960 -0.001 0.000 0.239 55 G HA3 0.431 4.390 3.960 -0.001 0.000 0.239 55 G C 0.437 175.267 174.900 -0.117 0.000 1.291 55 G CA -0.215 44.832 45.100 -0.088 0.000 0.863 55 G HN 0.592 nan 8.290 nan 0.000 0.560 56 R N 3.000 123.397 120.500 -0.171 0.000 2.489 56 R HA 0.113 4.452 4.340 -0.001 0.000 0.287 56 R C -1.888 174.247 176.300 -0.276 0.000 1.053 56 R CA -0.921 55.032 56.100 -0.245 0.000 1.036 56 R CB 0.555 30.600 30.300 -0.425 0.000 0.966 56 R HN 0.450 nan 8.270 nan 0.000 0.432 57 P HA -0.032 nan 4.420 nan 0.000 0.273 57 P C -0.807 176.340 177.300 -0.254 0.000 1.250 57 P CA -0.392 62.551 63.100 -0.261 0.000 0.793 57 P CB 0.457 31.922 31.700 -0.392 0.000 1.011 58 D N -0.157 120.132 120.400 -0.185 0.000 2.372 58 D HA -0.037 4.602 4.640 -0.001 0.000 0.243 58 D C 1.333 177.622 176.300 -0.018 0.000 1.297 58 D CA -0.318 53.632 54.000 -0.084 0.000 0.958 58 D CB 0.162 40.962 40.800 -0.001 0.000 1.114 58 D HN 0.422 nan 8.370 nan 0.000 0.496 59 R N -1.019 119.557 120.500 0.126 0.000 2.280 59 R HA -0.026 4.313 4.340 -0.001 0.000 0.207 59 R C -0.123 176.477 176.300 0.500 0.000 1.043 59 R CA 0.750 57.064 56.100 0.356 0.000 1.006 59 R CB -0.303 30.272 30.300 0.459 0.000 0.885 59 R HN 0.279 nan 8.270 nan 0.000 0.467 60 D N 0.471 120.987 120.400 0.194 0.000 2.340 60 D HA 0.118 4.757 4.640 -0.001 0.000 0.217 60 D C 0.843 176.987 176.300 -0.260 0.000 1.081 60 D CA 0.801 54.885 54.000 0.141 0.000 0.842 60 D CB 0.880 41.696 40.800 0.026 0.000 0.934 60 D HN 0.518 nan 8.370 nan 0.000 0.511 61 G N 1.539 109.786 108.800 -0.921 0.000 2.143 61 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.249 61 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.249 61 G C 0.255 174.707 174.900 -0.746 0.000 0.981 61 G CA -0.359 43.653 45.100 -1.814 0.000 0.665 61 G HN 0.189 nan 8.290 nan 0.000 0.528 62 R N 0.133 120.396 120.500 -0.395 0.000 2.312 62 R HA 0.497 4.836 4.340 -0.001 0.000 0.311 62 R C -0.103 176.093 176.300 -0.173 0.000 1.004 62 R CA -0.638 55.343 56.100 -0.198 0.000 0.902 62 R CB 1.912 32.182 30.300 -0.050 0.000 1.073 62 R HN 0.121 nan 8.270 nan 0.000 0.457 63 V N 3.599 123.420 119.914 -0.153 0.000 2.389 63 V HA 0.151 4.271 4.120 -0.001 0.000 0.264 63 V C 0.635 176.649 176.094 -0.134 0.000 1.049 63 V CA -0.221 62.000 62.300 -0.131 0.000 0.932 63 V CB 0.815 32.588 31.823 -0.084 0.000 1.011 63 V HN 0.867 nan 8.190 nan 0.000 0.475 64 T N 4.526 119.006 114.554 -0.123 0.000 2.824 64 T HA 0.780 5.130 4.350 -0.001 0.000 0.282 64 T C -0.854 173.783 174.700 -0.105 0.000 0.993 64 T CA -0.697 61.329 62.100 -0.123 0.000 0.967 64 T CB 1.342 70.129 68.868 -0.135 0.000 0.960 64 T HN 0.295 nan 8.240 nan 0.000 0.441 65 L N 2.557 123.723 121.223 -0.093 0.000 2.342 65 L HA 0.670 5.009 4.340 -0.001 0.000 0.271 65 L C -0.764 176.068 176.870 -0.063 0.000 1.008 65 L CA -1.118 53.679 54.840 -0.071 0.000 0.818 65 L CB 1.903 43.925 42.059 -0.062 0.000 1.296 65 L HN 0.687 nan 8.230 nan 0.000 0.427 66 D N 1.778 122.151 120.400 -0.046 0.000 2.619 66 D HA 0.785 5.425 4.640 -0.001 0.000 0.241 66 D C -0.835 175.454 176.300 -0.019 0.000 1.087 66 D CA -0.225 53.755 54.000 -0.034 0.000 0.851 66 D CB 2.614 43.398 40.800 -0.026 0.000 1.474 66 D HN 0.652 nan 8.370 nan 0.000 0.478 67 A N 0.335 123.147 122.820 -0.013 0.000 2.604 67 A HA 0.750 5.069 4.320 -0.001 0.000 0.295 67 A C -0.822 176.766 177.584 0.007 0.000 1.067 67 A CA -0.728 51.309 52.037 -0.000 0.000 0.683 67 A CB 1.098 20.093 19.000 -0.008 0.000 1.281 67 A HN 0.898 nan 8.150 nan 0.000 0.407 68 C N 0.214 119.526 119.300 0.020 0.000 3.291 68 C HA 0.941 5.401 4.460 -0.001 0.000 0.316 68 C C -0.965 174.039 174.990 0.024 0.000 1.391 68 C CA -0.727 58.305 59.018 0.022 0.000 1.394 68 C CB 0.722 28.480 27.740 0.030 0.000 1.744 68 C HN 1.428 nan 8.230 nan 0.000 0.461 69 I N 1.268 121.848 120.570 0.018 0.000 2.827 69 I HA 0.728 4.898 4.170 -0.001 0.000 0.298 69 I C -1.454 174.658 176.117 -0.007 0.000 1.235 69 I CA -0.896 60.410 61.300 0.010 0.000 1.021 69 I CB 2.042 40.051 38.000 0.016 0.000 1.259 69 I HN 1.053 nan 8.210 nan 0.000 0.427 70 M N 6.496 126.076 119.600 -0.033 0.000 2.324 70 M HA 0.344 4.824 4.480 -0.001 0.000 0.288 70 M C -1.767 174.473 176.300 -0.100 0.000 1.097 70 M CA -0.444 54.810 55.300 -0.076 0.000 0.928 70 M CB 1.568 34.093 32.600 -0.125 0.000 1.648 70 M HN 0.680 nan 8.290 nan 0.000 0.460 71 D N 2.952 123.287 120.400 -0.109 0.000 2.539 71 D HA 0.175 4.815 4.640 -0.001 0.000 0.280 71 D C 0.428 176.612 176.300 -0.193 0.000 1.208 71 D CA -0.093 53.838 54.000 -0.115 0.000 1.088 71 D CB 0.258 41.015 40.800 -0.071 0.000 1.149 71 D HN 0.641 nan 8.370 nan 0.000 0.596 72 E N -0.779 119.320 120.200 -0.168 0.000 2.502 72 E HA -0.080 4.269 4.350 -0.001 0.000 0.194 72 E C -0.167 176.259 176.600 -0.291 0.000 1.062 72 E CA 0.202 56.472 56.400 -0.218 0.000 0.867 72 E CB -0.573 29.050 29.700 -0.128 0.000 0.888 72 E HN 0.377 nan 8.360 nan 0.000 0.510 73 N N -0.296 118.255 118.700 -0.248 0.000 2.622 73 N HA 0.084 4.824 4.740 -0.001 0.000 0.304 73 N C -1.226 174.296 175.510 0.021 0.000 1.844 73 N CA -0.500 52.469 53.050 -0.134 0.000 0.886 73 N CB -0.410 38.099 38.487 0.037 0.000 1.366 73 N HN 0.068 nan 8.380 nan 0.000 0.491 74 Y N -2.579 117.689 120.300 -0.053 0.000 4.604 74 Y HA -0.344 4.206 4.550 -0.000 0.000 0.230 74 Y C -0.313 175.568 175.900 -0.031 0.000 1.066 74 Y CA 0.327 58.398 58.100 -0.050 0.000 1.990 74 Y CB -2.628 35.821 38.460 -0.018 0.000 1.619 74 Y HN 0.319 nan 8.280 nan 0.000 0.649 75 N N 1.387 120.102 118.700 0.026 0.000 2.518 75 N HA 0.689 5.428 4.740 -0.001 0.000 0.283 75 N C -0.162 175.347 175.510 -0.002 0.000 1.119 75 N CA -0.159 52.905 53.050 0.024 0.000 0.983 75 N CB 1.175 39.669 38.487 0.012 0.000 1.139 75 N HN 0.394 nan 8.380 nan 0.000 0.465 76 I N -2.600 117.978 120.570 0.015 0.000 2.894 76 I HA 0.881 5.051 4.170 -0.001 0.000 0.302 76 I C -0.322 175.804 176.117 0.015 0.000 1.188 76 I CA -1.083 60.224 61.300 0.011 0.000 1.014 76 I CB 2.388 40.404 38.000 0.028 0.000 1.242 76 I HN 0.495 nan 8.210 nan 0.000 0.430 77 G N 1.331 110.140 108.800 0.015 0.000 2.690 77 G HA2 0.655 4.615 3.960 -0.001 0.000 0.293 77 G HA3 0.655 4.615 3.960 -0.001 0.000 0.293 77 G C -1.872 173.035 174.900 0.012 0.000 1.399 77 G CA -0.679 44.428 45.100 0.012 0.000 0.890 77 G HN 0.809 nan 8.290 nan 0.000 0.485 78 S N -0.927 114.774 115.700 0.002 0.000 2.535 78 S HA 0.690 5.160 4.470 -0.001 0.000 0.272 78 S C -0.861 173.731 174.600 -0.013 0.000 1.149 78 S CA -0.195 58.005 58.200 -0.001 0.000 0.888 78 S CB 1.433 64.635 63.200 0.003 0.000 1.110 78 S HN 1.852 nan 8.310 nan 0.000 0.463 79 V N 1.406 121.310 119.914 -0.016 0.000 2.735 79 V HA 1.072 5.192 4.120 -0.001 0.000 0.310 79 V C -0.148 175.927 176.094 -0.032 0.000 1.061 79 V CA -0.567 61.718 62.300 -0.026 0.000 0.913 79 V CB 1.022 32.828 31.823 -0.030 0.000 1.005 79 V HN 1.346 nan 8.190 nan 0.000 0.428 80 A N 2.089 124.885 122.820 -0.040 0.000 2.435 80 A HA 0.718 5.038 4.320 -0.001 0.000 0.304 80 A C 0.270 177.815 177.584 -0.066 0.000 1.064 80 A CA -0.018 51.990 52.037 -0.048 0.000 0.727 80 A CB 1.332 20.306 19.000 -0.043 0.000 1.284 80 A HN 2.514 nan 8.150 nan 0.000 0.415 81 C N 1.152 120.403 119.300 -0.083 0.000 4.167 81 C HA -0.128 4.332 4.460 -0.001 0.000 0.302 81 C C 0.374 175.304 174.990 -0.100 0.000 1.384 81 C CA 1.167 60.116 59.018 -0.114 0.000 2.041 81 C CB -2.664 24.988 27.740 -0.146 0.000 1.303 81 C HN 0.904 nan 8.230 nan 0.000 0.718 82 M N 1.331 120.877 119.600 -0.091 0.000 2.300 82 M HA 0.542 5.022 4.480 -0.001 0.000 0.348 82 M C 0.122 176.346 176.300 -0.127 0.000 1.151 82 M CA 0.030 55.277 55.300 -0.088 0.000 1.046 82 M CB 0.911 33.467 32.600 -0.074 0.000 1.647 82 M HN 0.521 nan 8.290 nan 0.000 0.451 83 E N 1.772 121.868 120.200 -0.174 0.000 2.221 83 E HA 0.336 4.685 4.350 -0.001 0.000 0.268 83 E C -0.561 175.868 176.600 -0.284 0.000 0.933 83 E CA -0.593 55.589 56.400 -0.364 0.000 0.809 83 E CB 0.898 30.202 29.700 -0.660 0.000 1.190 83 E HN 0.883 nan 8.360 nan 0.000 0.406 84 H N -0.541 118.520 119.070 -0.014 0.000 3.641 84 H HA -0.162 4.394 4.556 -0.001 0.000 0.193 84 H C -0.370 174.946 175.328 -0.021 0.000 1.013 84 H CA 0.755 56.794 56.048 -0.015 0.000 1.212 84 H CB -1.225 28.531 29.762 -0.010 0.000 1.089 84 H HN 0.301 nan 8.280 nan 0.000 0.339 85 I N 1.516 122.109 120.570 0.039 0.000 2.389 85 I HA 0.136 4.306 4.170 -0.001 0.000 0.288 85 I C 1.587 177.701 176.117 -0.006 0.000 0.999 85 I CA -0.348 60.958 61.300 0.010 0.000 1.129 85 I CB 1.770 39.726 38.000 -0.074 0.000 1.288 85 I HN 0.024 nan 8.210 nan 0.000 0.444 86 K N 4.953 125.363 120.400 0.017 0.000 2.217 86 K HA 0.056 4.375 4.320 -0.001 0.000 0.202 86 K C 0.231 176.848 176.600 0.029 0.000 1.051 86 K CA 1.066 57.363 56.287 0.017 0.000 0.952 86 K CB 0.373 32.862 32.500 -0.018 0.000 0.736 86 K HN 0.510 nan 8.250 nan 0.000 0.453 87 N N 1.713 120.434 118.700 0.036 0.000 3.012 87 N HA 0.112 4.852 4.740 -0.001 0.000 0.270 87 N C -2.332 173.155 175.510 -0.038 0.000 1.469 87 N CA -1.182 51.892 53.050 0.039 0.000 0.928 87 N CB 1.632 40.195 38.487 0.126 0.000 1.219 87 N HN 0.161 nan 8.380 nan 0.000 0.492 88 P HA -0.135 nan 4.420 nan 0.000 0.219 88 P C 1.621 178.881 177.300 -0.068 0.000 1.146 88 P CA 0.483 63.523 63.100 -0.101 0.000 0.808 88 P CB 0.691 32.349 31.700 -0.068 0.000 0.779 89 I N 0.334 120.892 120.570 -0.020 0.000 2.361 89 I HA -0.185 3.984 4.170 -0.001 0.000 0.251 89 I C 2.028 178.161 176.117 0.027 0.000 1.133 89 I CA 1.625 62.929 61.300 0.007 0.000 1.413 89 I CB -0.762 37.250 38.000 0.020 0.000 1.073 89 I HN -0.166 nan 8.210 nan 0.000 0.424 90 S N -0.759 114.970 115.700 0.048 0.000 2.414 90 S HA -0.035 4.435 4.470 -0.001 0.000 0.227 90 S C 2.022 176.683 174.600 0.101 0.000 1.022 90 S CA 1.091 59.381 58.200 0.151 0.000 0.958 90 S CB -0.191 63.207 63.200 0.329 0.000 0.797 90 S HN 0.345 nan 8.310 nan 0.000 0.493 91 V N 2.279 122.048 119.914 -0.241 0.000 2.358 91 V HA -0.153 3.966 4.120 -0.001 0.000 0.246 91 V C 2.685 178.792 176.094 0.022 0.000 1.047 91 V CA 1.590 63.699 62.300 -0.320 0.000 1.035 91 V CB -1.276 30.248 31.823 -0.498 0.000 0.658 91 V HN 0.517 nan 8.190 nan 0.000 0.452 92 A N 0.345 123.166 122.820 0.001 0.000 1.908 92 A HA -0.291 4.029 4.320 -0.001 0.000 0.218 92 A C 2.424 180.049 177.584 0.069 0.000 1.181 92 A CA 2.242 54.299 52.037 0.034 0.000 0.627 92 A CB -0.612 18.396 19.000 0.013 0.000 0.818 92 A HN 0.503 nan 8.150 nan 0.000 0.445 93 R N -0.470 120.079 120.500 0.082 0.000 2.096 93 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 93 R C 2.213 178.598 176.300 0.142 0.000 1.127 93 R CA 1.395 57.552 56.100 0.096 0.000 0.968 93 R CB -0.366 29.991 30.300 0.096 0.000 0.861 93 R HN 0.451 nan 8.270 nan 0.000 0.440 94 A N 0.145 123.100 122.820 0.225 0.000 1.930 94 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 94 A C 2.217 180.024 177.584 0.372 0.000 1.175 94 A CA 1.288 53.531 52.037 0.344 0.000 0.627 94 A CB -0.423 18.839 19.000 0.437 0.000 0.815 94 A HN 0.207 nan 8.150 nan 0.000 0.443 95 V N -0.035 120.031 119.914 0.253 0.000 2.287 95 V HA -0.372 3.747 4.120 -0.001 0.000 0.248 95 V C 2.595 178.669 176.094 -0.034 0.000 1.053 95 V CA 2.507 64.754 62.300 -0.088 0.000 1.027 95 V CB -0.732 31.028 31.823 -0.104 0.000 0.646 95 V HN 0.737 nan 8.190 nan 0.000 0.447 96 M N -0.201 119.414 119.600 0.025 0.000 2.065 96 M HA -0.258 4.222 4.480 -0.001 0.000 0.259 96 M C 2.134 178.452 176.300 0.029 0.000 1.069 96 M CA 2.216 57.529 55.300 0.022 0.000 1.110 96 M CB -0.188 32.431 32.600 0.030 0.000 1.328 96 M HN 0.378 nan 8.290 nan 0.000 0.405 97 E N -0.867 119.372 120.200 0.064 0.000 2.318 97 E HA -0.062 4.287 4.350 -0.001 0.000 0.193 97 E C 1.180 177.820 176.600 0.066 0.000 0.998 97 E CA 0.498 56.935 56.400 0.061 0.000 0.859 97 E CB 0.343 30.087 29.700 0.072 0.000 0.812 97 E HN 0.375 nan 8.360 nan 0.000 0.492 98 K N 0.380 120.841 120.400 0.102 0.000 2.402 98 K HA 0.113 4.433 4.320 -0.001 0.000 0.204 98 K C 0.529 177.168 176.600 0.065 0.000 1.056 98 K CA 0.349 56.715 56.287 0.132 0.000 1.069 98 K CB 1.497 34.166 32.500 0.283 0.000 0.888 98 K HN 0.132 nan 8.250 nan 0.000 0.546 99 T N -1.871 112.658 114.554 -0.042 0.000 2.883 99 T HA 0.430 4.780 4.350 -0.001 0.000 0.296 99 T C -2.523 172.066 174.700 -0.185 0.000 1.117 99 T CA -1.370 60.635 62.100 -0.158 0.000 1.006 99 T CB 2.684 71.366 68.868 -0.309 0.000 1.191 99 T HN -0.236 nan 8.240 nan 0.000 0.508 100 P HA 0.250 nan 4.420 nan 0.000 0.257 100 P C -0.309 176.822 177.300 -0.282 0.000 1.325 100 P CA -0.043 62.883 63.100 -0.291 0.000 0.850 100 P CB -0.220 31.282 31.700 -0.329 0.000 1.324 101 H N -0.706 118.311 119.070 -0.089 0.000 2.615 101 H HA 0.337 4.892 4.556 -0.001 0.000 0.346 101 H C 1.195 176.471 175.328 -0.086 0.000 1.200 101 H CA -1.098 54.896 56.048 -0.089 0.000 1.264 101 H CB 2.342 32.031 29.762 -0.122 0.000 1.699 101 H HN -0.276 nan 8.280 nan 0.000 0.567 102 V N -1.491 118.470 119.914 0.079 0.000 3.502 102 V HA 0.356 4.476 4.120 -0.001 0.000 0.288 102 V C 0.178 176.270 176.094 -0.003 0.000 1.461 102 V CA 0.053 62.367 62.300 0.022 0.000 1.029 102 V CB 0.197 32.037 31.823 0.029 0.000 0.843 102 V HN 0.561 nan 8.190 nan 0.000 0.438 103 M N 1.537 121.124 119.600 -0.022 0.000 2.277 103 M HA 0.609 5.089 4.480 -0.001 0.000 0.282 103 M C -2.405 173.848 176.300 -0.078 0.000 1.074 103 M CA -0.447 54.827 55.300 -0.044 0.000 0.954 103 M CB 2.325 34.904 32.600 -0.035 0.000 1.672 103 M HN 0.166 nan 8.290 nan 0.000 0.471 104 L N 5.473 126.652 121.223 -0.073 0.000 2.346 104 L HA 0.902 5.242 4.340 -0.001 0.000 0.274 104 L C -0.598 176.244 176.870 -0.046 0.000 1.007 104 L CA -1.093 53.703 54.840 -0.073 0.000 0.818 104 L CB 2.040 44.056 42.059 -0.071 0.000 1.284 104 L HN 0.617 nan 8.230 nan 0.000 0.424 105 V N -0.883 119.005 119.914 -0.044 0.000 3.102 105 V HA 1.028 5.148 4.120 -0.001 0.000 0.312 105 V C 0.324 176.401 176.094 -0.029 0.000 1.135 105 V CA 0.271 62.547 62.300 -0.040 0.000 1.022 105 V CB 1.233 33.027 31.823 -0.048 0.000 1.056 105 V HN 1.009 nan 8.190 nan 0.000 0.436 106 G N 2.131 110.909 108.800 -0.037 0.000 2.547 106 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.271 106 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.271 106 G C 0.243 175.143 174.900 0.000 0.000 1.209 106 G CA 0.793 45.877 45.100 -0.025 0.000 0.959 106 G HN 1.011 nan 8.290 nan 0.000 0.563 107 D N 0.762 121.174 120.400 0.020 0.000 2.149 107 D HA -0.044 4.595 4.640 -0.001 0.000 0.198 107 D C 2.536 178.863 176.300 0.044 0.000 0.990 107 D CA 2.214 56.237 54.000 0.037 0.000 0.839 107 D CB -1.009 39.818 40.800 0.044 0.000 0.948 107 D HN 0.772 nan 8.370 nan 0.000 0.460 108 G N 0.676 109.498 108.800 0.036 0.000 2.432 108 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.219 108 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.219 108 G C 1.706 176.659 174.900 0.087 0.000 1.135 108 G CA 1.125 46.256 45.100 0.053 0.000 0.767 108 G HN 0.407 nan 8.290 nan 0.000 0.550 109 A N 0.461 123.316 122.820 0.059 0.000 1.898 109 A HA 0.105 4.425 4.320 -0.001 0.000 0.216 109 A C 2.329 179.967 177.584 0.090 0.000 1.181 109 A CA 1.608 53.694 52.037 0.082 0.000 0.620 109 A CB -0.429 18.582 19.000 0.019 0.000 0.819 109 A HN 0.458 nan 8.150 nan 0.000 0.442 110 L N 0.455 121.708 121.223 0.049 0.000 2.046 110 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 110 L C 2.332 179.239 176.870 0.060 0.000 1.077 110 L CA 2.798 57.663 54.840 0.042 0.000 0.747 110 L CB -0.668 41.425 42.059 0.056 0.000 0.896 110 L HN 0.639 nan 8.230 nan 0.000 0.432 111 E N -1.138 119.113 120.200 0.085 0.000 2.077 111 E HA -0.310 4.040 4.350 -0.001 0.000 0.193 111 E C 2.208 178.876 176.600 0.112 0.000 0.989 111 E CA 1.570 58.024 56.400 0.090 0.000 0.800 111 E CB -0.499 29.258 29.700 0.096 0.000 0.746 111 E HN 0.505 nan 8.360 nan 0.000 0.452 112 F N 1.637 121.603 119.950 0.027 0.000 2.069 112 F HA -0.134 4.392 4.527 -0.000 0.000 0.298 112 F C 2.222 178.055 175.800 0.055 0.000 1.113 112 F CA 1.790 59.812 58.000 0.036 0.000 1.214 112 F CB -0.871 38.143 39.000 0.023 0.000 0.978 112 F HN 0.120 nan 8.300 nan 0.000 0.474 113 A N 0.904 123.616 122.820 -0.181 0.000 1.892 113 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 113 A C 2.362 179.939 177.584 -0.012 0.000 1.188 113 A CA 2.133 54.022 52.037 -0.247 0.000 0.631 113 A CB -1.369 17.479 19.000 -0.254 0.000 0.822 113 A HN 0.521 nan 8.150 nan 0.000 0.447 114 L N 0.405 121.627 121.223 -0.001 0.000 2.042 114 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 114 L C 2.955 179.814 176.870 -0.019 0.000 1.076 114 L CA 1.680 56.536 54.840 0.026 0.000 0.749 114 L CB -0.578 41.496 42.059 0.025 0.000 0.893 114 L HN 0.632 nan 8.230 nan 0.000 0.432 115 S N -1.181 114.478 115.700 -0.068 0.000 2.474 115 S HA -0.154 4.316 4.470 -0.001 0.000 0.235 115 S C 1.721 176.248 174.600 -0.121 0.000 0.997 115 S CA 0.668 58.826 58.200 -0.071 0.000 0.949 115 S CB -0.141 63.041 63.200 -0.030 0.000 0.766 115 S HN 0.427 nan 8.310 nan 0.000 0.517 116 Q N 0.358 120.047 119.800 -0.183 0.000 2.319 116 Q HA 0.298 4.638 4.340 -0.001 0.000 0.202 116 Q C 1.356 177.275 176.000 -0.135 0.000 0.896 116 Q CA 0.625 56.340 55.803 -0.148 0.000 0.942 116 Q CB 0.412 29.049 28.738 -0.167 0.000 1.083 116 Q HN 0.797 nan 8.270 nan 0.000 0.510 117 G N 0.690 109.435 108.800 -0.092 0.000 2.157 117 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.239 117 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.239 117 G C -0.083 174.692 174.900 -0.208 0.000 0.982 117 G CA -0.371 44.639 45.100 -0.150 0.000 0.650 117 G HN 0.248 nan 8.290 nan 0.000 0.527 118 F N 0.985 120.874 119.950 -0.102 0.000 2.496 118 F HA 0.559 5.085 4.527 -0.001 0.000 0.344 118 F C 1.022 176.786 175.800 -0.060 0.000 1.155 118 F CA 0.061 58.016 58.000 -0.076 0.000 1.302 118 F CB 0.697 39.651 39.000 -0.077 0.000 1.159 118 F HN -0.216 nan 8.300 nan 0.000 0.595 119 K N 2.006 122.486 120.400 0.132 0.000 2.292 119 K HA 0.288 4.607 4.320 -0.001 0.000 0.257 119 K C -0.589 176.045 176.600 0.055 0.000 0.940 119 K CA -0.902 55.415 56.287 0.050 0.000 0.811 119 K CB 1.754 34.255 32.500 0.001 0.000 1.120 119 K HN 0.508 nan 8.250 nan 0.000 0.428 120 K N 2.234 122.653 120.400 0.032 0.000 2.489 120 K HA 0.041 4.361 4.320 -0.001 0.000 0.278 120 K C -0.039 176.555 176.600 -0.010 0.000 1.000 120 K CA 0.659 56.960 56.287 0.022 0.000 1.012 120 K CB 0.438 32.917 32.500 -0.035 0.000 0.903 120 K HN 0.476 nan 8.250 nan 0.000 0.485 121 E N 1.352 121.556 120.200 0.006 0.000 2.408 121 E HA 0.122 4.471 4.350 -0.001 0.000 0.275 121 E C -1.172 175.433 176.600 0.008 0.000 0.935 121 E CA -1.041 55.334 56.400 -0.041 0.000 0.775 121 E CB 1.576 31.212 29.700 -0.106 0.000 1.277 121 E HN 0.339 nan 8.360 nan 0.000 0.455 122 N N 2.185 120.879 118.700 -0.011 0.000 2.406 122 N HA 0.138 4.877 4.740 -0.001 0.000 0.251 122 N C 0.115 175.687 175.510 0.104 0.000 1.069 122 N CA 0.072 53.163 53.050 0.067 0.000 0.947 122 N CB 0.577 39.095 38.487 0.051 0.000 1.111 122 N HN 0.525 nan 8.380 nan 0.000 0.497 123 L N 2.191 123.506 121.223 0.154 0.000 2.509 123 L HA 0.172 4.512 4.340 -0.001 0.000 0.222 123 L C 0.635 177.649 176.870 0.240 0.000 1.123 123 L CA -0.069 54.910 54.840 0.232 0.000 0.856 123 L CB -0.040 42.104 42.059 0.141 0.000 0.985 123 L HN 0.381 nan 8.230 nan 0.000 0.456 124 L N 1.906 123.219 121.223 0.150 0.000 2.325 124 L HA 0.186 4.526 4.340 -0.001 0.000 0.284 124 L C 0.769 177.716 176.870 0.127 0.000 1.089 124 L CA 0.051 54.948 54.840 0.094 0.000 0.836 124 L CB 0.650 42.738 42.059 0.048 0.000 1.184 124 L HN 0.068 nan 8.230 nan 0.000 0.444 125 T N 1.760 116.365 114.554 0.084 0.000 2.828 125 T HA 0.472 4.821 4.350 -0.001 0.000 0.290 125 T C 1.407 176.150 174.700 0.072 0.000 1.019 125 T CA -0.190 61.947 62.100 0.062 0.000 1.031 125 T CB 1.093 69.919 68.868 -0.070 0.000 1.001 125 T HN 0.681 nan 8.240 nan 0.000 0.531 126 A N 0.302 123.164 122.820 0.070 0.000 1.883 126 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 126 A C 2.304 179.932 177.584 0.074 0.000 1.186 126 A CA 2.072 54.154 52.037 0.075 0.000 0.624 126 A CB -1.216 17.820 19.000 0.060 0.000 0.822 126 A HN 1.064 nan 8.150 nan 0.000 0.444 127 E N -0.208 120.019 120.200 0.045 0.000 2.058 127 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 127 E C 2.112 178.758 176.600 0.077 0.000 0.997 127 E CA 1.582 58.009 56.400 0.045 0.000 0.801 127 E CB -0.157 29.547 29.700 0.007 0.000 0.746 127 E HN 0.539 nan 8.360 nan 0.000 0.450 128 S N 0.349 116.090 115.700 0.068 0.000 2.383 128 S HA -0.170 4.300 4.470 -0.001 0.000 0.227 128 S C 1.808 176.539 174.600 0.218 0.000 1.026 128 S CA 1.169 59.433 58.200 0.108 0.000 0.981 128 S CB -0.229 62.995 63.200 0.041 0.000 0.818 128 S HN 0.378 nan 8.310 nan 0.000 0.472 129 E N 1.496 121.822 120.200 0.209 0.000 2.051 129 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 129 E C 2.060 178.852 176.600 0.320 0.000 0.991 129 E CA 1.258 57.855 56.400 0.329 0.000 0.799 129 E CB -0.107 29.742 29.700 0.249 0.000 0.748 129 E HN 0.384 nan 8.360 nan 0.000 0.449 130 K N 0.471 120.988 120.400 0.194 0.000 2.020 130 K HA -0.235 4.084 4.320 -0.001 0.000 0.212 130 K C 2.020 178.711 176.600 0.151 0.000 1.050 130 K CA 2.193 58.562 56.287 0.136 0.000 0.929 130 K CB -0.042 32.514 32.500 0.093 0.000 0.714 130 K HN 0.186 nan 8.250 nan 0.000 0.443 131 E N -0.719 119.597 120.200 0.194 0.000 2.153 131 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 131 E C 1.755 178.541 176.600 0.311 0.000 0.988 131 E CA 1.175 57.709 56.400 0.225 0.000 0.811 131 E CB -0.253 29.591 29.700 0.240 0.000 0.746 131 E HN 0.505 nan 8.360 nan 0.000 0.466 132 W N 2.554 123.973 121.300 0.199 0.000 2.354 132 W HA -0.149 4.511 4.660 -0.001 0.000 0.315 132 W C 1.738 178.343 176.519 0.143 0.000 1.206 132 W CA 1.395 58.851 57.345 0.184 0.000 1.290 132 W CB -0.138 29.459 29.460 0.228 0.000 1.152 132 W HN -0.203 nan 8.180 nan 0.000 0.489 133 K N 0.104 120.368 120.400 -0.227 0.000 2.103 133 K HA -0.206 4.114 4.320 -0.001 0.000 0.207 133 K C 1.912 178.343 176.600 -0.282 0.000 1.048 133 K CA 2.094 58.082 56.287 -0.498 0.000 0.930 133 K CB -0.325 32.014 32.500 -0.268 0.000 0.716 133 K HN 0.326 nan 8.250 nan 0.000 0.444 134 E N -0.166 119.973 120.200 -0.102 0.000 2.047 134 E HA -0.225 4.124 4.350 -0.001 0.000 0.191 134 E C 1.786 178.341 176.600 -0.074 0.000 0.987 134 E CA 1.139 57.501 56.400 -0.064 0.000 0.799 134 E CB -0.244 29.464 29.700 0.013 0.000 0.752 134 E HN 0.404 nan 8.360 nan 0.000 0.449 135 W N 2.028 123.184 121.300 -0.239 0.000 2.321 135 W HA -0.222 4.437 4.660 -0.001 0.000 0.306 135 W C 1.761 178.083 176.519 -0.329 0.000 1.217 135 W CA 1.515 58.666 57.345 -0.324 0.000 1.257 135 W CB -0.267 28.793 29.460 -0.667 0.000 1.145 135 W HN -0.035 nan 8.180 nan 0.000 0.509 136 L N 0.940 121.921 121.223 -0.403 0.000 2.131 136 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 136 L C 2.358 178.933 176.870 -0.493 0.000 1.092 136 L CA 1.440 55.936 54.840 -0.573 0.000 0.759 136 L CB -1.926 39.844 42.059 -0.482 0.000 0.903 136 L HN -0.019 nan 8.230 nan 0.000 0.435 152 C N 0.022 119.485 119.300 0.272 0.000 3.176 152 C HA 0.763 5.223 4.460 -0.001 0.000 0.343 152 C C -1.418 173.859 174.990 0.479 0.000 1.332 152 C CA -1.228 57.951 59.018 0.268 0.000 1.200 152 C CB 0.671 28.525 27.740 0.190 0.000 1.440 152 C HN 0.366 nan 8.230 nan 0.000 0.458 153 I N 1.950 122.690 120.570 0.283 0.000 2.404 153 I HA 0.719 4.889 4.170 -0.001 0.000 0.293 153 I C 0.296 176.545 176.117 0.219 0.000 0.992 153 I CA 0.046 61.546 61.300 0.332 0.000 1.149 153 I CB 1.579 39.595 38.000 0.027 0.000 1.315 153 I HN 1.191 nan 8.210 nan 0.000 0.446 154 G N 7.534 116.487 108.800 0.254 0.000 2.452 154 G HA2 0.637 4.596 3.960 -0.001 0.000 0.324 154 G HA3 0.637 4.596 3.960 -0.001 0.000 0.324 154 G C -1.359 173.638 174.900 0.163 0.000 1.214 154 G CA -0.675 44.529 45.100 0.172 0.000 0.947 154 G HN 0.632 nan 8.290 nan 0.000 0.478 155 M N 2.835 122.506 119.600 0.118 0.000 2.378 155 M HA 0.677 5.156 4.480 -0.001 0.000 0.289 155 M C -1.514 174.834 176.300 0.079 0.000 1.136 155 M CA -0.983 54.382 55.300 0.107 0.000 0.917 155 M CB 2.174 34.833 32.600 0.097 0.000 1.669 155 M HN 0.579 nan 8.290 nan 0.000 0.461 156 I N 1.527 122.143 120.570 0.076 0.000 2.647 156 I HA 1.023 5.193 4.170 -0.001 0.000 0.295 156 I C -1.323 174.827 176.117 0.055 0.000 1.078 156 I CA -0.759 60.573 61.300 0.053 0.000 1.048 156 I CB 2.090 40.120 38.000 0.050 0.000 1.239 156 I HN 0.778 nan 8.210 nan 0.000 0.421 157 A N 4.854 127.697 122.820 0.038 0.000 2.539 157 A HA 0.836 5.156 4.320 -0.001 0.000 0.296 157 A C -1.852 175.748 177.584 0.027 0.000 1.073 157 A CA -0.598 51.467 52.037 0.047 0.000 0.700 157 A CB 2.075 21.102 19.000 0.045 0.000 1.296 157 A HN 0.774 nan 8.150 nan 0.000 0.405 158 L N 2.032 123.280 121.223 0.042 0.000 2.325 158 L HA 0.668 5.008 4.340 -0.001 0.000 0.281 158 L C -0.560 176.315 176.870 0.009 0.000 1.004 158 L CA -0.287 54.567 54.840 0.024 0.000 0.823 158 L CB 1.382 43.469 42.059 0.046 0.000 1.236 158 L HN 0.874 nan 8.230 nan 0.000 0.415 159 D N 3.565 123.953 120.400 -0.021 0.000 2.549 159 D HA 0.442 5.082 4.640 -0.001 0.000 0.270 159 D C 0.869 177.139 176.300 -0.050 0.000 1.181 159 D CA -0.027 53.940 54.000 -0.054 0.000 1.070 159 D CB 0.781 41.540 40.800 -0.068 0.000 1.154 159 D HN 0.510 nan 8.370 nan 0.000 0.602 160 A N -1.025 121.749 122.820 -0.077 0.000 2.067 160 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 160 A C 1.860 179.421 177.584 -0.038 0.000 1.158 160 A CA 1.150 53.151 52.037 -0.061 0.000 0.661 160 A CB -0.819 18.130 19.000 -0.084 0.000 0.801 160 A HN 0.584 nan 8.150 nan 0.000 0.452 161 Q N -1.408 118.369 119.800 -0.038 0.000 2.482 161 Q HA 0.218 4.557 4.340 -0.001 0.000 0.209 161 Q C 1.110 177.099 176.000 -0.018 0.000 0.961 161 Q CA 0.368 56.155 55.803 -0.027 0.000 0.945 161 Q CB -0.011 28.709 28.738 -0.029 0.000 1.012 161 Q HN 0.846 nan 8.270 nan 0.000 0.515 162 G N 1.373 110.164 108.800 -0.016 0.000 2.147 162 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.244 162 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.244 162 G C -0.323 174.567 174.900 -0.016 0.000 1.005 162 G CA -0.117 44.979 45.100 -0.007 0.000 0.713 162 G HN 0.223 nan 8.290 nan 0.000 0.515 163 N N -0.205 118.478 118.700 -0.028 0.000 2.473 163 N HA 0.669 5.408 4.740 -0.001 0.000 0.291 163 N C 0.312 175.793 175.510 -0.047 0.000 1.083 163 N CA -0.309 52.715 53.050 -0.044 0.000 0.951 163 N CB 1.440 39.897 38.487 -0.050 0.000 1.164 163 N HN 0.272 nan 8.380 nan 0.000 0.480 164 L N 0.755 121.937 121.223 -0.069 0.000 2.334 164 L HA 0.567 4.907 4.340 -0.001 0.000 0.275 164 L C 0.307 177.122 176.870 -0.091 0.000 1.036 164 L CA -0.226 54.572 54.840 -0.070 0.000 0.807 164 L CB 1.297 43.306 42.059 -0.083 0.000 1.231 164 L HN 0.422 nan 8.230 nan 0.000 0.438 165 S N -0.217 115.444 115.700 -0.066 0.000 2.615 165 S HA 0.871 5.341 4.470 -0.001 0.000 0.269 165 S C -0.689 173.887 174.600 -0.040 0.000 1.161 165 S CA -0.566 57.591 58.200 -0.071 0.000 0.817 165 S CB 2.166 65.333 63.200 -0.055 0.000 1.131 165 S HN 0.872 nan 8.310 nan 0.000 0.467 166 G N -0.343 108.436 108.800 -0.035 0.000 2.677 166 G HA2 0.810 4.770 3.960 -0.001 0.000 0.291 166 G HA3 0.810 4.770 3.960 -0.001 0.000 0.291 166 G C -1.859 173.047 174.900 0.010 0.000 1.435 166 G CA -0.114 44.985 45.100 -0.002 0.000 0.826 166 G HN 1.071 nan 8.290 nan 0.000 0.491 167 A N -0.925 121.914 122.820 0.033 0.000 2.549 167 A HA 0.759 5.078 4.320 -0.001 0.000 0.297 167 A C -1.102 176.514 177.584 0.054 0.000 1.061 167 A CA -0.514 51.545 52.037 0.036 0.000 0.690 167 A CB 1.388 20.407 19.000 0.032 0.000 1.287 167 A HN 1.411 nan 8.150 nan 0.000 0.402 168 C N 0.518 119.848 119.300 0.051 0.000 2.609 168 C HA 0.965 5.424 4.460 -0.001 0.000 0.313 168 C C 0.042 175.058 174.990 0.044 0.000 1.175 168 C CA -0.247 58.809 59.018 0.064 0.000 1.434 168 C CB 1.524 29.308 27.740 0.074 0.000 2.005 168 C HN 1.093 nan 8.230 nan 0.000 0.471 169 T N 1.215 115.795 114.554 0.043 0.000 2.932 169 T HA 0.777 5.126 4.350 -0.001 0.000 0.318 169 T C -1.170 173.540 174.700 0.018 0.000 1.265 169 T CA -0.051 62.060 62.100 0.017 0.000 1.036 169 T CB 1.920 70.788 68.868 -0.002 0.000 1.209 169 T HN 0.919 nan 8.240 nan 0.000 0.484 170 T N 0.572 115.127 114.554 0.002 0.000 2.830 170 T HA 0.507 4.856 4.350 -0.001 0.000 0.322 170 T C 0.540 175.222 174.700 -0.029 0.000 1.501 170 T CA 0.159 62.259 62.100 -0.000 0.000 1.036 170 T CB 1.148 70.027 68.868 0.018 0.000 1.379 170 T HN 0.802 nan 8.240 nan 0.000 0.493 171 S N 0.957 116.630 115.700 -0.045 0.000 2.540 171 S HA 0.565 5.034 4.470 -0.001 0.000 0.218 171 S C 1.262 175.808 174.600 -0.091 0.000 0.977 171 S CA 0.470 58.627 58.200 -0.072 0.000 0.918 171 S CB -0.468 62.681 63.200 -0.085 0.000 0.806 171 S HN 1.910 nan 8.310 nan 0.000 0.496 172 G N 2.008 110.766 108.800 -0.071 0.000 2.828 172 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.463 172 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.463 172 G C -0.302 174.532 174.900 -0.109 0.000 1.394 172 G CA -0.333 44.724 45.100 -0.073 0.000 0.862 172 G HN 0.658 nan 8.290 nan 0.000 0.540 173 M N 1.193 120.736 119.600 -0.095 0.000 2.327 173 M HA 0.471 4.951 4.480 -0.001 0.000 0.353 173 M C 1.197 177.368 176.300 -0.215 0.000 1.539 173 M CA 0.248 55.478 55.300 -0.116 0.000 1.039 173 M CB -0.065 32.505 32.600 -0.050 0.000 1.967 173 M HN 1.912 nan 8.290 nan 0.000 0.459 174 A N 5.686 128.302 122.820 -0.340 0.000 2.584 174 A HA 0.042 4.361 4.320 -0.001 0.000 0.239 174 A C -0.146 177.037 177.584 -0.669 0.000 1.043 174 A CA 0.147 51.757 52.037 -0.712 0.000 0.756 174 A CB -0.556 17.882 19.000 -0.936 0.000 0.963 174 A HN 1.030 nan 8.150 nan 0.000 0.511 175 Y N -0.940 119.131 120.300 -0.381 0.000 4.177 175 Y HA -0.272 4.278 4.550 -0.001 0.000 0.227 175 Y C 1.024 176.783 175.900 -0.236 0.000 1.154 175 Y CA 0.752 58.526 58.100 -0.542 0.000 1.887 175 Y CB -2.742 34.908 38.460 -1.351 0.000 1.594 175 Y HN 0.913 nan 8.280 nan 0.000 0.668 176 K N 0.012 120.380 120.400 -0.054 0.000 2.397 176 K HA 0.270 4.590 4.320 -0.001 0.000 0.265 176 K C 0.548 177.185 176.600 0.062 0.000 0.982 176 K CA -0.323 55.968 56.287 0.007 0.000 0.931 176 K CB 0.576 33.055 32.500 -0.035 0.000 0.943 176 K HN 0.285 nan 8.250 nan 0.000 0.501 177 M N 2.014 121.663 119.600 0.081 0.000 2.252 177 M HA -0.051 4.428 4.480 -0.001 0.000 0.329 177 M C 0.392 176.742 176.300 0.082 0.000 1.101 177 M CA 0.143 55.506 55.300 0.106 0.000 1.117 177 M CB -0.108 32.546 32.600 0.090 0.000 1.563 177 M HN 0.621 nan 8.290 nan 0.000 0.445 178 H N 1.046 120.137 119.070 0.036 0.000 2.964 178 H HA 0.238 4.794 4.556 -0.001 0.000 0.328 178 H C 1.056 176.385 175.328 0.002 0.000 1.030 178 H CA 1.740 57.793 56.048 0.008 0.000 1.445 178 H CB 0.319 30.090 29.762 0.015 0.000 1.449 178 H HN 0.766 nan 8.280 nan 0.000 0.581 179 G N 4.184 112.633 108.800 -0.585 0.000 2.175 179 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.244 179 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.244 179 G C 0.624 175.422 174.900 -0.170 0.000 0.982 179 G CA 0.066 44.947 45.100 -0.364 0.000 0.641 179 G HN 0.810 nan 8.290 nan 0.000 0.527 180 R N 0.778 121.206 120.500 -0.121 0.000 2.522 180 R HA 0.407 4.747 4.340 -0.001 0.000 0.284 180 R C -0.485 175.773 176.300 -0.070 0.000 1.032 180 R CA 0.324 56.385 56.100 -0.065 0.000 1.049 180 R CB 0.590 30.868 30.300 -0.036 0.000 0.956 180 R HN 0.228 nan 8.270 nan 0.000 0.422 181 V N 4.435 124.321 119.914 -0.047 0.000 2.495 181 V HA 0.476 4.596 4.120 -0.001 0.000 0.298 181 V C 0.951 177.035 176.094 -0.016 0.000 1.031 181 V CA -0.421 61.856 62.300 -0.038 0.000 0.871 181 V CB 1.727 33.528 31.823 -0.036 0.000 0.988 181 V HN 0.978 nan 8.190 nan 0.000 0.432 182 G N 2.062 110.856 108.800 -0.010 0.000 2.641 182 G HA2 0.270 4.230 3.960 -0.001 0.000 0.239 182 G HA3 0.270 4.230 3.960 -0.001 0.000 0.239 182 G C 0.623 175.535 174.900 0.019 0.000 1.402 182 G CA 0.392 45.497 45.100 0.008 0.000 1.046 182 G HN 0.707 nan 8.290 nan 0.000 0.565 183 D N -0.900 119.520 120.400 0.033 0.000 2.277 183 D HA -0.055 4.585 4.640 -0.001 0.000 0.208 183 D C 2.050 178.382 176.300 0.052 0.000 0.962 183 D CA 0.947 54.976 54.000 0.049 0.000 0.865 183 D CB -0.230 40.608 40.800 0.063 0.000 0.939 183 D HN 0.182 nan 8.370 nan 0.000 0.510 184 S N 1.231 116.957 115.700 0.043 0.000 2.419 184 S HA -0.035 4.434 4.470 -0.001 0.000 0.233 184 S C -0.962 173.662 174.600 0.041 0.000 1.016 184 S CA 1.058 59.288 58.200 0.049 0.000 0.974 184 S CB -0.536 62.688 63.200 0.041 0.000 0.786 184 S HN 0.455 nan 8.310 nan 0.000 0.492 185 P HA 0.323 nan 4.420 nan 0.000 0.275 185 P C -0.109 177.209 177.300 0.030 0.000 1.310 185 P CA 0.189 63.302 63.100 0.022 0.000 0.904 185 P CB 0.071 31.772 31.700 0.002 0.000 1.381 186 I N 1.835 122.431 120.570 0.042 0.000 2.312 186 I HA 0.210 4.379 4.170 -0.001 0.000 0.290 186 I C 0.693 176.858 176.117 0.079 0.000 1.008 186 I CA -1.096 60.232 61.300 0.047 0.000 1.226 186 I CB 1.220 39.243 38.000 0.038 0.000 1.371 186 I HN -0.253 nan 8.210 nan 0.000 0.468 187 I N 6.030 126.654 120.570 0.090 0.000 2.587 187 I HA 0.088 4.258 4.170 -0.001 0.000 0.284 187 I C 1.374 177.593 176.117 0.170 0.000 1.134 187 I CA 0.913 62.309 61.300 0.160 0.000 1.410 187 I CB -0.019 38.080 38.000 0.165 0.000 1.392 187 I HN 0.997 nan 8.210 nan 0.000 0.545 188 G N 4.798 113.749 108.800 0.252 0.000 2.232 188 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.226 188 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.226 188 G C 0.724 175.687 174.900 0.105 0.000 0.996 188 G CA 0.573 45.742 45.100 0.116 0.000 0.626 188 G HN 0.783 nan 8.290 nan 0.000 0.509 189 A N 0.142 123.034 122.820 0.119 0.000 2.134 189 A HA 0.675 4.995 4.320 -0.001 0.000 0.223 189 A C 2.547 180.229 177.584 0.164 0.000 1.738 189 A CA 1.519 53.631 52.037 0.125 0.000 0.722 189 A CB -0.971 18.082 19.000 0.089 0.000 1.346 189 A HN 1.431 nan 8.150 nan 0.000 0.557 190 G N -1.157 107.723 108.800 0.134 0.000 2.422 190 G HA2 0.282 4.242 3.960 -0.001 0.000 0.218 190 G HA3 0.282 4.242 3.960 -0.001 0.000 0.218 190 G C 0.262 175.254 174.900 0.154 0.000 1.140 190 G CA 1.481 46.660 45.100 0.132 0.000 0.775 190 G HN 0.658 nan 8.290 nan 0.000 0.545 191 L N -1.628 119.694 121.223 0.165 0.000 2.513 191 L HA 0.781 5.121 4.340 -0.001 0.000 0.261 191 L C -2.224 174.798 176.870 0.252 0.000 0.945 191 L CA -1.177 53.762 54.840 0.165 0.000 0.848 191 L CB 2.229 44.352 42.059 0.106 0.000 1.334 191 L HN -0.013 nan 8.230 nan 0.000 0.407 192 F N 4.576 124.558 119.950 0.055 0.000 2.596 192 F HA 0.815 5.342 4.527 -0.001 0.000 0.311 192 F C -1.564 174.253 175.800 0.029 0.000 1.116 192 F CA -0.569 57.465 58.000 0.056 0.000 0.957 192 F CB 2.129 41.183 39.000 0.090 0.000 1.250 192 F HN 0.237 nan 8.300 nan 0.000 0.444 193 V N 4.681 124.111 119.914 -0.806 0.000 2.577 193 V HA 0.403 4.523 4.120 -0.001 0.000 0.303 193 V C -1.493 174.146 176.094 -0.758 0.000 1.042 193 V CA -0.708 61.268 62.300 -0.541 0.000 0.872 193 V CB 1.802 33.413 31.823 -0.354 0.000 0.998 193 V HN 0.674 nan 8.190 nan 0.000 0.423 194 D N 3.382 123.546 120.400 -0.394 0.000 2.505 194 D HA 0.234 4.874 4.640 -0.001 0.000 0.250 194 D C 0.616 176.810 176.300 -0.177 0.000 1.164 194 D CA -0.429 53.424 54.000 -0.245 0.000 0.870 194 D CB 1.801 42.680 40.800 0.131 0.000 1.160 194 D HN 0.447 nan 8.370 nan 0.000 0.549 195 N N 2.272 120.778 118.700 -0.324 0.000 2.443 195 N HA -0.145 4.595 4.740 -0.001 0.000 0.184 195 N C 0.908 176.395 175.510 -0.038 0.000 1.037 195 N CA 1.023 53.963 53.050 -0.184 0.000 0.896 195 N CB 0.352 38.702 38.487 -0.229 0.000 0.959 195 N HN 0.404 nan 8.380 nan 0.000 0.442 196 E N -0.881 119.346 120.200 0.044 0.000 2.474 196 E HA 0.129 4.479 4.350 -0.001 0.000 0.194 196 E C 1.166 177.799 176.600 0.055 0.000 1.041 196 E CA 0.236 56.681 56.400 0.075 0.000 0.874 196 E CB 0.650 30.428 29.700 0.131 0.000 0.914 196 E HN 0.529 nan 8.360 nan 0.000 0.498 197 I N -1.650 118.948 120.570 0.046 0.000 3.669 197 I HA 0.299 4.469 4.170 -0.001 0.000 0.255 197 I C 1.037 177.169 176.117 0.026 0.000 1.144 197 I CA 0.333 61.659 61.300 0.044 0.000 1.447 197 I CB 0.980 39.024 38.000 0.072 0.000 1.622 197 I HN 0.026 nan 8.210 nan 0.000 0.435 198 G N 0.670 109.479 108.800 0.015 0.000 2.320 198 G HA2 0.613 4.572 3.960 -0.001 0.000 0.297 198 G HA3 0.613 4.572 3.960 -0.001 0.000 0.297 198 G C -2.161 172.739 174.900 0.001 0.000 1.344 198 G CA 0.050 45.157 45.100 0.013 0.000 0.851 198 G HN 0.414 nan 8.290 nan 0.000 0.567 199 A N -1.243 121.584 122.820 0.013 0.000 2.539 199 A HA 1.132 5.452 4.320 -0.001 0.000 0.296 199 A C -0.203 177.409 177.584 0.048 0.000 1.073 199 A CA 0.324 52.366 52.037 0.009 0.000 0.700 199 A CB 1.603 20.592 19.000 -0.017 0.000 1.296 199 A HN 2.595 nan 8.150 nan 0.000 0.405 200 A N 0.097 122.963 122.820 0.077 0.000 2.572 200 A HA 0.921 5.240 4.320 -0.001 0.000 0.295 200 A C -0.530 177.133 177.584 0.132 0.000 1.072 200 A CA -0.020 52.071 52.037 0.090 0.000 0.691 200 A CB 1.663 20.688 19.000 0.043 0.000 1.291 200 A HN 1.713 nan 8.150 nan 0.000 0.404 201 T N -0.434 114.214 114.554 0.156 0.000 2.883 201 T HA 0.747 5.096 4.350 -0.001 0.000 0.301 201 T C -0.623 174.194 174.700 0.196 0.000 1.158 201 T CA 0.367 62.569 62.100 0.170 0.000 1.007 201 T CB 1.486 70.430 68.868 0.127 0.000 1.186 201 T HN 1.979 nan 8.240 nan 0.000 0.499 202 A N 1.576 124.490 122.820 0.157 0.000 2.322 202 A HA 0.857 5.176 4.320 -0.001 0.000 0.327 202 A C 0.029 177.529 177.584 -0.140 0.000 1.134 202 A CA -0.606 51.449 52.037 0.029 0.000 0.831 202 A CB 1.713 20.770 19.000 0.095 0.000 1.288 202 A HN 0.822 nan 8.150 nan 0.000 0.472 203 T N -1.095 113.215 114.554 -0.405 0.000 2.916 203 T HA 0.756 5.106 4.350 -0.001 0.000 0.292 203 T C 0.051 174.540 174.700 -0.351 0.000 1.055 203 T CA 0.809 62.678 62.100 -0.386 0.000 1.009 203 T CB 1.265 69.585 68.868 -0.914 0.000 1.118 203 T HN 2.619 nan 8.240 nan 0.000 0.497 204 G N 1.636 110.324 108.800 -0.187 0.000 2.343 204 G HA2 0.015 3.974 3.960 -0.001 0.000 0.562 204 G HA3 0.015 3.974 3.960 -0.001 0.000 0.562 204 G C -1.336 173.462 174.900 -0.169 0.000 1.269 204 G CA -0.868 44.109 45.100 -0.205 0.000 1.011 204 G HN 1.040 nan 8.290 nan 0.000 0.498 205 H N 0.738 119.790 119.070 -0.030 0.000 3.091 205 H HA 0.352 4.907 4.556 -0.001 0.000 0.289 205 H C 1.771 177.094 175.328 -0.008 0.000 0.995 205 H CA 1.327 57.369 56.048 -0.010 0.000 1.461 205 H CB 1.236 30.994 29.762 -0.006 0.000 1.510 205 H HN 0.929 nan 8.280 nan 0.000 0.546 206 G N 3.171 112.021 108.800 0.083 0.000 2.440 206 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.218 206 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.218 206 G C 1.465 176.404 174.900 0.065 0.000 1.154 206 G CA 0.619 45.753 45.100 0.056 0.000 0.767 206 G HN 0.535 nan 8.290 nan 0.000 0.552 207 E N 0.551 120.795 120.200 0.074 0.000 2.118 207 E HA -0.077 4.273 4.350 -0.001 0.000 0.195 207 E C 2.526 179.160 176.600 0.056 0.000 0.992 207 E CA 1.105 57.538 56.400 0.055 0.000 0.804 207 E CB -0.025 29.703 29.700 0.046 0.000 0.741 207 E HN 0.374 nan 8.360 nan 0.000 0.458 208 E N -0.271 119.973 120.200 0.074 0.000 2.158 208 E HA -0.032 4.317 4.350 -0.001 0.000 0.191 208 E C 2.178 178.822 176.600 0.074 0.000 0.982 208 E CA 0.463 56.901 56.400 0.065 0.000 0.823 208 E CB -0.149 29.594 29.700 0.073 0.000 0.766 208 E HN 0.152 nan 8.360 nan 0.000 0.468 209 V N 1.567 121.526 119.914 0.074 0.000 2.548 209 V HA -0.176 3.944 4.120 -0.001 0.000 0.249 209 V C 2.340 178.496 176.094 0.104 0.000 1.055 209 V CA 1.061 63.423 62.300 0.103 0.000 1.065 209 V CB -0.390 31.483 31.823 0.083 0.000 0.681 209 V HN 0.175 nan 8.190 nan 0.000 0.462 210 I N -0.223 120.391 120.570 0.073 0.000 2.179 210 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 210 I C 2.746 178.892 176.117 0.049 0.000 1.088 210 I CA 1.678 63.012 61.300 0.056 0.000 1.357 210 I CB -0.460 37.563 38.000 0.039 0.000 1.051 210 I HN 0.200 nan 8.210 nan 0.000 0.409 211 R N 0.662 121.190 120.500 0.047 0.000 2.119 211 R HA -0.222 4.117 4.340 -0.001 0.000 0.246 211 R C 1.932 178.258 176.300 0.042 0.000 1.146 211 R CA 2.270 58.392 56.100 0.038 0.000 0.962 211 R CB -0.231 30.091 30.300 0.037 0.000 0.863 211 R HN 0.516 nan 8.270 nan 0.000 0.442 212 T N -3.225 111.368 114.554 0.064 0.000 3.054 212 T HA 0.172 4.522 4.350 -0.001 0.000 0.255 212 T C 0.508 175.247 174.700 0.065 0.000 1.035 212 T CA 0.207 62.349 62.100 0.069 0.000 0.941 212 T CB 0.507 69.437 68.868 0.104 0.000 1.026 212 T HN 0.014 nan 8.240 nan 0.000 0.533 213 V N 1.116 121.068 119.914 0.064 0.000 5.691 213 V HA -0.246 3.874 4.120 -0.001 0.000 0.288 213 V C 1.898 178.022 176.094 0.050 0.000 0.615 213 V CA 0.544 62.873 62.300 0.049 0.000 0.619 213 V CB -2.709 29.122 31.823 0.013 0.000 0.296 213 V HN 0.704 nan 8.190 nan 0.000 0.834 214 G N 1.576 110.454 108.800 0.130 0.000 2.421 214 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.216 214 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.216 214 G C 1.437 176.178 174.900 -0.265 0.000 1.171 214 G CA 1.438 46.606 45.100 0.112 0.000 0.775 214 G HN 0.950 nan 8.290 nan 0.000 0.543 215 T N -2.279 112.257 114.554 -0.031 0.000 2.985 215 T HA -0.046 4.303 4.350 -0.001 0.000 0.266 215 T C 2.058 176.713 174.700 -0.075 0.000 1.076 215 T CA 1.407 63.455 62.100 -0.086 0.000 1.135 215 T CB -0.360 68.598 68.868 0.150 0.000 0.890 215 T HN 0.375 nan 8.240 nan 0.000 0.480 216 H N 1.091 120.038 119.070 -0.205 0.000 2.387 216 H HA 0.101 4.657 4.556 -0.001 0.000 0.299 216 H C 1.975 177.117 175.328 -0.311 0.000 1.090 216 H CA 1.410 57.184 56.048 -0.456 0.000 1.332 216 H CB -0.534 28.889 29.762 -0.566 0.000 1.386 216 H HN 0.287 nan 8.280 nan 0.000 0.516 217 L N -0.187 120.862 121.223 -0.291 0.000 2.017 217 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 217 L C 2.280 178.946 176.870 -0.340 0.000 1.073 217 L CA 1.445 56.103 54.840 -0.303 0.000 0.745 217 L CB -0.916 41.015 42.059 -0.213 0.000 0.894 217 L HN 0.226 nan 8.230 nan 0.000 0.432 218 V N -0.938 118.730 119.914 -0.409 0.000 2.287 218 V HA -0.305 3.815 4.120 -0.001 0.000 0.248 218 V C 2.525 178.491 176.094 -0.214 0.000 1.053 218 V CA 1.823 63.910 62.300 -0.354 0.000 1.027 218 V CB -0.586 30.955 31.823 -0.470 0.000 0.646 218 V HN 0.377 nan 8.190 nan 0.000 0.447 219 V N -0.177 119.634 119.914 -0.172 0.000 2.427 219 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 219 V C 2.514 178.525 176.094 -0.139 0.000 1.051 219 V CA 2.072 64.334 62.300 -0.062 0.000 1.048 219 V CB -0.569 31.366 31.823 0.187 0.000 0.666 219 V HN 0.599 nan 8.190 nan 0.000 0.456 220 E N 0.516 120.524 120.200 -0.320 0.000 2.150 220 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 220 E C 2.003 178.505 176.600 -0.165 0.000 0.985 220 E CA 1.253 57.487 56.400 -0.277 0.000 0.814 220 E CB -0.356 29.094 29.700 -0.418 0.000 0.752 220 E HN 0.572 nan 8.360 nan 0.000 0.466 221 L N -0.334 120.789 121.223 -0.167 0.000 2.083 221 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 221 L C 2.590 179.407 176.870 -0.087 0.000 1.083 221 L CA 1.149 55.917 54.840 -0.120 0.000 0.752 221 L CB -0.418 41.563 42.059 -0.131 0.000 0.899 221 L HN 0.255 nan 8.230 nan 0.000 0.433 222 M N -0.563 118.989 119.600 -0.080 0.000 2.175 222 M HA -0.190 4.290 4.480 -0.001 0.000 0.264 222 M C 2.033 178.315 176.300 -0.031 0.000 1.063 222 M CA 1.447 56.719 55.300 -0.046 0.000 1.119 222 M CB -0.536 32.047 32.600 -0.029 0.000 1.377 222 M HN 0.259 nan 8.290 nan 0.000 0.415 223 N N 0.437 119.117 118.700 -0.033 0.000 2.149 223 N HA -0.165 4.574 4.740 -0.001 0.000 0.188 223 N C 1.457 176.954 175.510 -0.021 0.000 1.019 223 N CA 1.350 54.392 53.050 -0.014 0.000 0.857 223 N CB 0.004 38.483 38.487 -0.013 0.000 0.997 223 N HN 0.241 nan 8.380 nan 0.000 0.426 224 Q N -1.065 118.712 119.800 -0.037 0.000 2.403 224 Q HA 0.261 4.601 4.340 -0.001 0.000 0.203 224 Q C 0.708 176.691 176.000 -0.029 0.000 0.932 224 Q CA 0.623 56.407 55.803 -0.032 0.000 0.945 224 Q CB 0.401 29.114 28.738 -0.041 0.000 1.045 224 Q HN 0.535 nan 8.270 nan 0.000 0.511 225 G N 0.340 109.122 108.800 -0.029 0.000 2.273 225 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.162 225 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.162 225 G C 0.031 174.913 174.900 -0.030 0.000 1.006 225 G CA -0.722 44.363 45.100 -0.025 0.000 0.704 225 G HN 0.170 nan 8.290 nan 0.000 0.487 226 R N 1.565 122.041 120.500 -0.039 0.000 2.490 226 R HA 0.515 4.855 4.340 -0.001 0.000 0.278 226 R C 1.233 177.511 176.300 -0.038 0.000 1.069 226 R CA 0.366 56.439 56.100 -0.045 0.000 1.080 226 R CB 0.633 30.897 30.300 -0.060 0.000 1.030 226 R HN 0.374 nan 8.270 nan 0.000 0.491 227 T N -0.106 114.426 114.554 -0.037 0.000 2.802 227 T HA 0.058 4.408 4.350 -0.001 0.000 0.305 227 T C -1.774 172.907 174.700 -0.032 0.000 1.053 227 T CA -1.374 60.707 62.100 -0.031 0.000 1.058 227 T CB 0.691 69.537 68.868 -0.037 0.000 0.988 227 T HN 0.273 nan 8.240 nan 0.000 0.539 228 P HA -0.134 nan 4.420 nan 0.000 0.216 228 P C 1.816 179.110 177.300 -0.011 0.000 1.153 228 P CA 1.061 64.158 63.100 -0.006 0.000 0.858 228 P CB 0.036 31.752 31.700 0.026 0.000 0.789 229 Q N 0.015 119.802 119.800 -0.021 0.000 2.046 229 Q HA -0.197 4.143 4.340 -0.001 0.000 0.200 229 Q C 2.231 178.206 176.000 -0.041 0.000 0.975 229 Q CA 1.861 57.659 55.803 -0.009 0.000 0.836 229 Q CB -0.948 27.779 28.738 -0.018 0.000 0.896 229 Q HN 0.269 nan 8.270 nan 0.000 0.428 230 Q N -0.654 119.109 119.800 -0.062 0.000 2.084 230 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 230 Q C 2.043 177.979 176.000 -0.107 0.000 0.978 230 Q CA 1.449 57.196 55.803 -0.092 0.000 0.844 230 Q CB -0.302 28.392 28.738 -0.074 0.000 0.898 230 Q HN 0.501 nan 8.270 nan 0.000 0.426 231 A N 0.329 123.099 122.820 -0.084 0.000 1.877 231 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 231 A C 2.342 179.861 177.584 -0.109 0.000 1.186 231 A CA 1.367 53.343 52.037 -0.101 0.000 0.620 231 A CB -1.012 17.932 19.000 -0.093 0.000 0.822 231 A HN 0.505 nan 8.150 nan 0.000 0.443 232 C N -0.695 118.573 119.300 -0.053 0.000 2.413 232 C HA -0.086 4.374 4.460 -0.001 0.000 0.276 232 C C 2.732 177.736 174.990 0.024 0.000 1.248 232 C CA 1.434 60.484 59.018 0.053 0.000 1.742 232 C CB -0.999 26.841 27.740 0.166 0.000 2.017 232 C HN 0.747 nan 8.230 nan 0.000 0.481 233 K N 0.982 121.255 120.400 -0.211 0.000 2.057 233 K HA -0.203 4.117 4.320 -0.001 0.000 0.206 233 K C 2.003 178.383 176.600 -0.367 0.000 1.050 233 K CA 1.908 57.778 56.287 -0.696 0.000 0.935 233 K CB -0.199 31.777 32.500 -0.872 0.000 0.715 233 K HN 0.427 nan 8.250 nan 0.000 0.439 234 E N 0.581 120.651 120.200 -0.217 0.000 2.072 234 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 234 E C 1.642 178.192 176.600 -0.084 0.000 0.985 234 E CA 1.451 57.768 56.400 -0.139 0.000 0.801 234 E CB -0.240 29.390 29.700 -0.117 0.000 0.750 234 E HN 0.387 nan 8.360 nan 0.000 0.452 235 A N 0.246 123.019 122.820 -0.079 0.000 1.883 235 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 235 A C 2.536 180.187 177.584 0.112 0.000 1.186 235 A CA 1.844 53.857 52.037 -0.041 0.000 0.624 235 A CB -0.996 17.876 19.000 -0.214 0.000 0.822 235 A HN 0.217 nan 8.150 nan 0.000 0.444 236 V N 0.090 120.122 119.914 0.197 0.000 2.343 236 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 236 V C 2.444 178.621 176.094 0.138 0.000 1.051 236 V CA 2.359 64.810 62.300 0.251 0.000 1.036 236 V CB -0.826 31.230 31.823 0.388 0.000 0.654 236 V HN 0.652 nan 8.190 nan 0.000 0.451 237 E N -0.347 119.880 120.200 0.045 0.000 2.110 237 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 237 E C 2.463 179.080 176.600 0.028 0.000 0.988 237 E CA 1.070 57.485 56.400 0.026 0.000 0.804 237 E CB -0.171 29.507 29.700 -0.037 0.000 0.745 237 E HN 0.540 nan 8.360 nan 0.000 0.458 238 R N 0.445 120.956 120.500 0.018 0.000 2.081 238 R HA -0.112 4.228 4.340 -0.001 0.000 0.235 238 R C 2.413 178.738 176.300 0.042 0.000 1.131 238 R CA 1.173 57.284 56.100 0.018 0.000 0.960 238 R CB -0.300 30.001 30.300 0.001 0.000 0.856 238 R HN 0.206 nan 8.270 nan 0.000 0.436 239 I N 0.271 120.885 120.570 0.073 0.000 2.286 239 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 239 I C 2.235 178.394 176.117 0.071 0.000 1.115 239 I CA 1.007 62.359 61.300 0.086 0.000 1.392 239 I CB -0.253 37.830 38.000 0.139 0.000 1.065 239 I HN -0.008 nan 8.210 nan 0.000 0.418 240 V N 1.136 121.096 119.914 0.076 0.000 2.282 240 V HA -0.332 3.788 4.120 -0.001 0.000 0.249 240 V C 2.423 178.544 176.094 0.046 0.000 1.057 240 V CA 1.979 64.318 62.300 0.066 0.000 1.032 240 V CB -0.692 31.177 31.823 0.077 0.000 0.645 240 V HN 0.412 nan 8.190 nan 0.000 0.447 241 K N -0.496 119.927 120.400 0.038 0.000 2.097 241 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 241 K C 2.008 178.622 176.600 0.024 0.000 1.049 241 K CA 1.421 57.723 56.287 0.026 0.000 0.933 241 K CB -0.260 32.251 32.500 0.018 0.000 0.717 241 K HN 0.410 nan 8.250 nan 0.000 0.442 242 I N 0.432 121.019 120.570 0.028 0.000 2.202 242 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 242 I C 2.117 178.248 176.117 0.023 0.000 1.091 242 I CA 0.918 62.233 61.300 0.025 0.000 1.368 242 I CB -0.236 37.782 38.000 0.030 0.000 1.058 242 I HN -0.078 nan 8.210 nan 0.000 0.410 243 V N 1.330 121.260 119.914 0.028 0.000 2.278 243 V HA -0.365 3.754 4.120 -0.001 0.000 0.251 243 V C 2.234 178.339 176.094 0.018 0.000 1.062 243 V CA 2.584 64.897 62.300 0.022 0.000 1.038 243 V CB -0.987 30.852 31.823 0.027 0.000 0.646 243 V HN 0.530 nan 8.190 nan 0.000 0.447 244 N N 0.031 118.744 118.700 0.021 0.000 2.142 244 N HA -0.161 4.579 4.740 -0.001 0.000 0.186 244 N C 1.934 177.452 175.510 0.013 0.000 1.023 244 N CA 1.385 54.446 53.050 0.017 0.000 0.852 244 N CB -0.201 38.298 38.487 0.019 0.000 0.998 244 N HN 0.371 nan 8.380 nan 0.000 0.424 245 R N -0.219 120.289 120.500 0.013 0.000 2.127 245 R HA 0.030 4.370 4.340 -0.001 0.000 0.238 245 R C 1.686 177.991 176.300 0.009 0.000 1.134 245 R CA 1.209 57.315 56.100 0.010 0.000 0.975 245 R CB -0.087 30.219 30.300 0.010 0.000 0.865 245 R HN 0.254 nan 8.270 nan 0.000 0.447 246 R N -0.458 120.048 120.500 0.010 0.000 2.313 246 R HA 0.065 4.404 4.340 -0.001 0.000 0.199 246 R C 0.803 177.106 176.300 0.006 0.000 0.958 246 R CA 0.533 56.637 56.100 0.007 0.000 1.047 246 R CB 0.361 30.665 30.300 0.007 0.000 0.955 246 R HN 0.361 nan 8.270 nan 0.000 0.481 247 G N 1.658 110.463 108.800 0.007 0.000 2.198 247 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.260 247 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.260 247 G C -0.228 174.674 174.900 0.004 0.000 1.025 247 G CA 0.297 45.401 45.100 0.006 0.000 0.769 247 G HN 0.098 nan 8.290 nan 0.000 0.507 248 K N -0.265 120.137 120.400 0.003 0.000 2.139 248 K HA 0.369 4.689 4.320 -0.001 0.000 0.243 248 K C 0.044 176.646 176.600 0.003 0.000 0.983 248 K CA -1.167 55.119 56.287 -0.001 0.000 0.890 248 K CB 0.978 33.472 32.500 -0.010 0.000 1.090 248 K HN 0.259 nan 8.250 nan 0.000 0.445 249 N N 1.037 119.737 118.700 0.000 0.000 2.422 249 N HA 0.024 4.764 4.740 -0.001 0.000 0.264 249 N C 0.826 176.341 175.510 0.009 0.000 1.063 249 N CA -0.237 52.818 53.050 0.007 0.000 0.959 249 N CB 0.478 38.969 38.487 0.007 0.000 1.087 249 N HN 0.353 nan 8.380 nan 0.000 0.483 250 L N 4.270 125.505 121.223 0.021 0.000 2.187 250 L HA -0.078 4.261 4.340 -0.001 0.000 0.213 250 L C 1.996 178.887 176.870 0.034 0.000 1.100 250 L CA 1.658 56.516 54.840 0.031 0.000 0.765 250 L CB -0.402 41.685 42.059 0.045 0.000 0.904 250 L HN 0.597 nan 8.230 nan 0.000 0.437 251 K N -0.343 120.075 120.400 0.031 0.000 2.280 251 K HA -0.128 4.192 4.320 -0.001 0.000 0.202 251 K C 1.296 177.916 176.600 0.032 0.000 1.047 251 K CA 1.216 57.523 56.287 0.034 0.000 0.942 251 K CB -0.162 32.356 32.500 0.029 0.000 0.739 251 K HN 0.383 nan 8.250 nan 0.000 0.457 252 D N -0.460 119.946 120.400 0.009 0.000 2.339 252 D HA 0.087 4.726 4.640 -0.001 0.000 0.217 252 D C -0.068 176.179 176.300 -0.088 0.000 1.050 252 D CA 0.378 54.362 54.000 -0.026 0.000 0.856 252 D CB 0.469 41.239 40.800 -0.051 0.000 0.922 252 D HN 0.204 nan 8.370 nan 0.000 0.518 253 I N 1.170 121.730 120.570 -0.017 0.000 2.436 253 I HA 0.183 4.352 4.170 -0.001 0.000 0.289 253 I C -0.413 175.794 176.117 0.150 0.000 1.010 253 I CA -0.856 60.445 61.300 0.001 0.000 1.098 253 I CB 2.040 40.033 38.000 -0.011 0.000 1.266 253 I HN -0.327 nan 8.210 nan 0.000 0.434 254 Q N 5.909 125.925 119.800 0.361 0.000 2.316 254 Q HA 0.682 5.022 4.340 -0.001 0.000 0.264 254 Q C -1.776 174.238 176.000 0.023 0.000 0.987 254 Q CA -0.476 55.400 55.803 0.123 0.000 0.852 254 Q CB 2.024 30.774 28.738 0.020 0.000 1.287 254 Q HN 0.476 nan 8.270 nan 0.000 0.448 255 V N 2.905 122.754 119.914 -0.109 0.000 2.733 255 V HA 0.973 5.093 4.120 -0.001 0.000 0.306 255 V C -0.184 175.626 176.094 -0.473 0.000 1.084 255 V CA -0.164 61.964 62.300 -0.288 0.000 0.905 255 V CB 2.032 33.738 31.823 -0.195 0.000 1.010 255 V HN 0.847 nan 8.190 nan 0.000 0.424 256 G N 2.498 110.822 108.800 -0.794 0.000 2.684 256 G HA2 0.838 4.798 3.960 -0.001 0.000 0.290 256 G HA3 0.838 4.798 3.960 -0.001 0.000 0.290 256 G C -2.071 172.161 174.900 -1.114 0.000 1.425 256 G CA -0.504 44.089 45.100 -0.846 0.000 0.822 256 G HN 0.347 nan 8.290 nan 0.000 0.482 257 F N -0.209 119.647 119.950 -0.157 0.000 2.588 257 F HA 0.636 5.163 4.527 -0.001 0.000 0.310 257 F C 0.338 176.067 175.800 -0.117 0.000 1.082 257 F CA -1.010 56.923 58.000 -0.111 0.000 0.929 257 F CB 2.240 41.215 39.000 -0.041 0.000 1.254 257 F HN 0.573 nan 8.300 nan 0.000 0.455 258 I N 0.510 121.126 120.570 0.076 0.000 2.648 258 I HA 1.028 5.198 4.170 -0.001 0.000 0.304 258 I C -0.919 175.218 176.117 0.033 0.000 1.009 258 I CA -0.836 60.429 61.300 -0.059 0.000 1.114 258 I CB 1.978 39.869 38.000 -0.182 0.000 1.293 258 I HN 0.670 nan 8.210 nan 0.000 0.449 259 A N 4.781 127.614 122.820 0.021 0.000 2.587 259 A HA 0.868 5.188 4.320 -0.001 0.000 0.293 259 A C -1.909 175.729 177.584 0.090 0.000 1.087 259 A CA -0.538 51.531 52.037 0.053 0.000 0.692 259 A CB 2.012 21.032 19.000 0.033 0.000 1.291 259 A HN 0.671 nan 8.150 nan 0.000 0.407 260 L N 1.666 122.937 121.223 0.081 0.000 2.431 260 L HA 0.610 4.949 4.340 -0.001 0.000 0.266 260 L C -0.598 176.311 176.870 0.065 0.000 0.978 260 L CA -0.314 54.588 54.840 0.102 0.000 0.822 260 L CB 2.153 44.265 42.059 0.089 0.000 1.310 260 L HN 1.011 nan 8.230 nan 0.000 0.409 261 N N 1.742 120.481 118.700 0.066 0.000 2.563 261 N HA 0.313 5.052 4.740 -0.001 0.000 0.288 261 N C 0.415 175.950 175.510 0.041 0.000 1.246 261 N CA -0.671 52.404 53.050 0.041 0.000 0.946 261 N CB 0.515 39.020 38.487 0.030 0.000 1.213 261 N HN 0.385 nan 8.380 nan 0.000 0.578 262 K N -0.505 119.912 120.400 0.028 0.000 2.281 262 K HA -0.002 4.318 4.320 -0.001 0.000 0.203 262 K C 0.618 177.237 176.600 0.032 0.000 1.046 262 K CA 1.374 57.675 56.287 0.023 0.000 0.938 262 K CB -0.012 32.499 32.500 0.018 0.000 0.737 262 K HN 0.396 nan 8.250 nan 0.000 0.458 263 K N -0.925 119.497 120.400 0.038 0.000 2.404 263 K HA 0.178 4.498 4.320 -0.001 0.000 0.194 263 K C 0.821 177.459 176.600 0.064 0.000 1.023 263 K CA 0.719 57.032 56.287 0.043 0.000 1.094 263 K CB 0.333 32.854 32.500 0.034 0.000 0.841 263 K HN 0.354 nan 8.250 nan 0.000 0.523 264 G N 1.818 110.666 108.800 0.080 0.000 2.148 264 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.254 264 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.254 264 G C -0.193 174.808 174.900 0.168 0.000 0.981 264 G CA 0.184 45.357 45.100 0.122 0.000 0.670 264 G HN 0.415 nan 8.290 nan 0.000 0.528 265 E N -0.536 119.735 120.200 0.118 0.000 2.390 265 E HA 0.542 4.891 4.350 -0.001 0.000 0.261 265 E C 0.236 176.940 176.600 0.173 0.000 1.076 265 E CA -0.034 56.423 56.400 0.095 0.000 0.905 265 E CB 0.429 30.139 29.700 0.017 0.000 0.984 265 E HN 0.679 nan 8.360 nan 0.000 0.427 266 Y N -1.354 118.977 120.300 0.052 0.000 2.638 266 Y HA 0.832 5.381 4.550 -0.001 0.000 0.339 266 Y C -0.221 175.702 175.900 0.039 0.000 1.084 266 Y CA -1.088 57.040 58.100 0.047 0.000 1.068 266 Y CB 1.575 40.083 38.460 0.080 0.000 1.294 266 Y HN 0.512 nan 8.280 nan 0.000 0.480 267 G N -0.176 108.729 108.800 0.174 0.000 2.646 267 G HA2 0.779 4.739 3.960 -0.001 0.000 0.291 267 G HA3 0.779 4.739 3.960 -0.001 0.000 0.291 267 G C -2.197 172.704 174.900 0.000 0.000 1.445 267 G CA -0.516 44.620 45.100 0.060 0.000 0.814 267 G HN 1.453 nan 8.290 nan 0.000 0.495 268 A N -0.371 122.461 122.820 0.020 0.000 2.577 268 A HA 0.828 5.147 4.320 -0.001 0.000 0.297 268 A C -2.127 175.583 177.584 0.209 0.000 1.060 268 A CA -0.557 51.458 52.037 -0.036 0.000 0.697 268 A CB 1.550 20.267 19.000 -0.471 0.000 1.281 268 A HN 1.845 nan 8.150 nan 0.000 0.402 269 Y N -0.119 120.219 120.300 0.064 0.000 2.558 269 Y HA 0.560 5.110 4.550 -0.001 0.000 0.333 269 Y C -0.673 175.259 175.900 0.053 0.000 1.125 269 Y CA -0.470 57.688 58.100 0.097 0.000 1.039 269 Y CB 1.761 40.278 38.460 0.095 0.000 1.331 269 Y HN 1.056 nan 8.280 nan 0.000 0.456 270 C N 4.778 123.985 119.300 -0.155 0.000 2.971 270 C HA 0.479 4.939 4.460 -0.001 0.000 0.310 270 C C 1.628 176.605 174.990 -0.021 0.000 1.285 270 C CA -0.763 58.197 59.018 -0.097 0.000 1.593 270 C CB 1.392 29.043 27.740 -0.149 0.000 2.076 270 C HN 1.001 nan 8.230 nan 0.000 0.472 271 I N 0.463 121.047 120.570 0.022 0.000 2.179 271 I HA -0.171 3.999 4.170 -0.001 0.000 0.242 271 I C 1.010 177.188 176.117 0.102 0.000 1.088 271 I CA 1.669 63.021 61.300 0.086 0.000 1.357 271 I CB -0.211 37.824 38.000 0.058 0.000 1.051 271 I HN 0.648 nan 8.210 nan 0.000 0.409 272 Q N 0.436 120.255 119.800 0.031 0.000 2.345 272 Q HA 0.241 4.581 4.340 -0.001 0.000 0.268 272 Q C -0.900 174.984 176.000 -0.194 0.000 1.054 272 Q CA -0.886 54.903 55.803 -0.024 0.000 0.835 272 Q CB 2.288 31.009 28.738 -0.028 0.000 1.339 272 Q HN 0.017 nan 8.270 nan 0.000 0.447 273 D N -0.486 119.537 120.400 -0.629 0.000 2.362 273 D HA 0.224 4.863 4.640 -0.001 0.000 0.238 273 D C 0.885 176.981 176.300 -0.339 0.000 1.212 273 D CA 2.037 55.486 54.000 -0.919 0.000 0.902 273 D CB 0.539 40.465 40.800 -1.458 0.000 1.180 273 D HN 0.717 nan 8.370 nan 0.000 0.445 274 G N 0.817 109.486 108.800 -0.218 0.000 2.211 274 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.201 274 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.201 274 G C 0.122 175.075 174.900 0.087 0.000 0.997 274 G CA -0.003 45.066 45.100 -0.051 0.000 0.652 274 G HN 0.466 nan 8.290 nan 0.000 0.500 275 F N 2.873 122.738 119.950 -0.142 0.000 2.377 275 F HA 0.687 5.213 4.527 -0.001 0.000 0.328 275 F C 0.089 175.758 175.800 -0.218 0.000 1.094 275 F CA -0.835 56.972 58.000 -0.321 0.000 1.093 275 F CB 1.086 39.809 39.000 -0.462 0.000 1.214 275 F HN 0.390 nan 8.300 nan 0.000 0.518 276 N N 2.919 120.927 118.700 -1.155 0.000 2.647 276 N HA 0.669 5.409 4.740 -0.001 0.000 0.266 276 N C -1.665 173.081 175.510 -1.272 0.000 1.373 276 N CA -0.759 51.728 53.050 -0.939 0.000 0.807 276 N CB 1.723 39.920 38.487 -0.484 0.000 1.513 276 N HN 0.492 nan 8.380 nan 0.000 0.505 277 F N -3.209 116.281 119.950 -0.766 0.000 2.643 277 F HA 0.960 5.487 4.527 -0.001 0.000 0.314 277 F C -1.369 174.275 175.800 -0.261 0.000 1.096 277 F CA -1.649 56.047 58.000 -0.506 0.000 0.953 277 F CB 1.220 40.032 39.000 -0.313 0.000 1.345 277 F HN 0.698 nan 8.300 nan 0.000 0.468 278 A N 1.664 124.403 122.820 -0.134 0.000 2.304 278 A HA 0.750 5.070 4.320 -0.001 0.000 0.323 278 A C -1.431 176.100 177.584 -0.088 0.000 1.195 278 A CA -0.817 51.103 52.037 -0.195 0.000 0.826 278 A CB 1.379 20.317 19.000 -0.103 0.000 1.184 278 A HN 1.457 nan 8.150 nan 0.000 0.496 279 V N 3.756 123.547 119.914 -0.206 0.000 2.540 279 V HA 0.610 4.730 4.120 -0.001 0.000 0.302 279 V C -1.398 174.581 176.094 -0.191 0.000 1.035 279 V CA -0.539 61.642 62.300 -0.199 0.000 0.873 279 V CB 1.697 33.269 31.823 -0.419 0.000 0.992 279 V HN 0.986 nan 8.190 nan 0.000 0.428 280 H N 5.534 124.459 119.070 -0.241 0.000 2.727 280 H HA 0.656 5.211 4.556 -0.001 0.000 0.330 280 H C -0.995 174.089 175.328 -0.406 0.000 0.986 280 H CA -0.328 55.486 56.048 -0.392 0.000 1.251 280 H CB 1.768 31.283 29.762 -0.411 0.000 1.493 280 H HN 1.014 nan 8.280 nan 0.000 0.515 281 D N 1.696 122.020 120.400 -0.128 0.000 3.096 281 D HA 0.051 4.690 4.640 -0.001 0.000 0.277 281 D C 0.786 177.058 176.300 -0.048 0.000 1.256 281 D CA -0.458 53.523 54.000 -0.033 0.000 1.044 281 D CB 0.431 41.299 40.800 0.114 0.000 1.318 281 D HN 0.255 nan 8.370 nan 0.000 0.622 282 Q N -0.440 119.465 119.800 0.175 0.000 2.297 282 Q HA -0.024 4.316 4.340 -0.001 0.000 0.208 282 Q C 1.335 177.368 176.000 0.055 0.000 0.981 282 Q CA 1.456 57.365 55.803 0.176 0.000 0.876 282 Q CB -0.225 28.616 28.738 0.173 0.000 0.921 282 Q HN 0.372 nan 8.270 nan 0.000 0.446 283 K N -0.261 120.137 120.400 -0.003 0.000 2.487 283 K HA 0.186 4.505 4.320 -0.001 0.000 0.192 283 K C 0.481 176.996 176.600 -0.143 0.000 1.027 283 K CA 0.370 56.630 56.287 -0.046 0.000 1.054 283 K CB 0.239 32.723 32.500 -0.026 0.000 0.824 283 K HN 0.297 nan 8.250 nan 0.000 0.510 284 G N 1.653 110.304 108.800 -0.249 0.000 2.627 284 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.214 284 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.214 284 G C -1.203 173.225 174.900 -0.786 0.000 1.331 284 G CA -0.767 44.024 45.100 -0.515 0.000 0.891 284 G HN 0.286 nan 8.290 nan 0.000 0.539 285 N N 0.744 118.895 118.700 -0.914 0.000 2.400 285 N HA 0.739 5.478 4.740 -0.001 0.000 0.288 285 N C 0.232 175.494 175.510 -0.414 0.000 1.024 285 N CA -0.459 52.110 53.050 -0.802 0.000 0.894 285 N CB 0.837 38.810 38.487 -0.857 0.000 1.173 285 N HN 0.940 nan 8.380 nan 0.000 0.487 286 R N 2.434 122.738 120.500 -0.326 0.000 2.752 286 R HA 0.431 4.770 4.340 -0.001 0.000 0.271 286 R C -1.846 174.276 176.300 -0.297 0.000 1.026 286 R CA -0.750 55.192 56.100 -0.265 0.000 0.901 286 R CB 0.424 30.593 30.300 -0.219 0.000 1.243 286 R HN 0.290 nan 8.270 nan 0.000 0.463 287 L N 1.852 122.901 121.223 -0.290 0.000 2.272 287 L HA 0.497 4.837 4.340 -0.001 0.000 0.289 287 L C 0.211 176.830 176.870 -0.418 0.000 1.032 287 L CA -0.060 54.557 54.840 -0.372 0.000 0.810 287 L CB 1.205 43.089 42.059 -0.291 0.000 1.205 287 L HN 0.707 nan 8.230 nan 0.000 0.422 288 E N 1.130 120.912 120.200 -0.696 0.000 2.281 288 E HA 0.584 4.933 4.350 -0.001 0.000 0.262 288 E C -0.565 175.666 176.600 -0.614 0.000 0.933 288 E CA -0.660 55.366 56.400 -0.624 0.000 0.809 288 E CB 2.420 31.742 29.700 -0.630 0.000 1.242 288 E HN 0.590 nan 8.360 nan 0.000 0.418 289 T N -0.840 113.589 114.554 -0.208 0.000 2.841 289 T HA 0.551 4.901 4.350 -0.001 0.000 0.283 289 T C -2.455 172.384 174.700 0.233 0.000 1.000 289 T CA -1.829 60.262 62.100 -0.015 0.000 0.977 289 T CB 1.517 70.375 68.868 -0.017 0.000 0.979 289 T HN 0.191 nan 8.240 nan 0.000 0.446 290 P HA 0.391 nan 4.420 nan 0.000 0.276 290 P C 0.562 177.963 177.300 0.170 0.000 1.261 290 P CA -0.259 63.025 63.100 0.307 0.000 0.800 290 P CB 0.493 32.365 31.700 0.287 0.000 1.066 291 G N 0.109 108.940 108.800 0.051 0.000 2.636 291 G HA2 0.476 4.436 3.960 -0.001 0.000 0.246 291 G HA3 0.476 4.436 3.960 -0.001 0.000 0.246 291 G C -0.775 173.669 174.900 -0.760 0.000 1.216 291 G CA -0.410 44.555 45.100 -0.226 0.000 0.854 291 G HN 0.566 nan 8.290 nan 0.000 0.572 292 F N -2.487 116.999 119.950 -0.774 0.000 2.654 292 F HA 0.704 5.231 4.527 -0.001 0.000 0.308 292 F C 0.518 176.149 175.800 -0.281 0.000 1.108 292 F CA -0.900 56.681 58.000 -0.698 0.000 0.957 292 F CB 1.331 40.153 39.000 -0.296 0.000 1.309 292 F HN 0.596 nan 8.300 nan 0.000 0.446 293 A N 1.449 124.309 122.820 0.066 0.000 1.943 293 A HA 0.255 4.575 4.320 -0.001 0.000 0.213 293 A C 0.583 178.262 177.584 0.158 0.000 1.181 293 A CA 0.347 52.491 52.037 0.178 0.000 0.653 293 A CB -0.239 18.926 19.000 0.274 0.000 0.833 293 A HN 0.757 nan 8.150 nan 0.000 0.451 294 L N 1.657 123.039 121.223 0.266 0.000 2.334 294 L HA 0.252 4.591 4.340 -0.001 0.000 0.286 294 L C -0.431 176.632 176.870 0.322 0.000 1.108 294 L CA -0.241 54.731 54.840 0.221 0.000 0.875 294 L CB 0.278 42.434 42.059 0.161 0.000 1.246 294 L HN 0.265 nan 8.230 nan 0.000 0.439 295 K N 0.000 120.527 120.400 0.212 0.000 2.780 295 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 295 K CA 0.000 56.427 56.287 0.233 0.000 0.838 295 K CB 0.000 32.545 32.500 0.075 0.000 1.064 295 K HN 0.000 nan 8.250 nan 0.000 0.543