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 1z8h_1_D DATA FIRST_RESID 6 DATA SEQUENCE KTQIRICFVG DSFVNGTGDP ECLGWTGRVC VNANKKGYDV TYYNLGIRRD DATA SEQUENCE TSSDIAKRWL QEVSLRLHKE YNSLVVFSFG LNDTTLENGK PRVSIAETIK DATA SEQUENCE NTREILTQAK KLYPVLXISP APYIEQQDPG RRRRTIDLSQ QLALVCQDLD DATA SEQUENCE VPYLDVFPLL EKPSVWLHEA KANDGVHPQA GGYTEFARIV ENWDAWLNWF DATA SEQUENCE R 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.766 176.600 0.277 0.000 0.988 6 K CA 0.000 56.374 56.287 0.145 0.000 0.838 6 K CB 0.000 32.551 32.500 0.085 0.000 1.064 7 T N -1.590 113.082 114.554 0.196 0.000 2.897 7 T HA 0.507 4.857 4.350 -0.000 0.000 0.278 7 T C 0.193 174.998 174.700 0.175 0.000 0.981 7 T CA 0.637 62.866 62.100 0.215 0.000 0.973 7 T CB 1.385 70.313 68.868 0.100 0.000 1.092 7 T HN 1.218 nan 8.240 nan 0.000 0.543 8 Q N -0.379 119.511 119.800 0.150 0.000 2.468 8 Q HA -0.106 4.234 4.340 -0.000 0.000 0.289 8 Q C -0.625 175.431 176.000 0.093 0.000 1.299 8 Q CA 0.347 56.201 55.803 0.086 0.000 0.838 8 Q CB -1.912 26.849 28.738 0.038 0.000 1.195 8 Q HN 0.624 nan 8.270 nan 0.000 0.456 9 I N 0.521 121.184 120.570 0.155 0.000 2.496 9 I HA 0.150 4.320 4.170 -0.000 0.000 0.285 9 I C 0.910 177.059 176.117 0.054 0.000 1.080 9 I CA 0.223 61.606 61.300 0.137 0.000 1.404 9 I CB 0.876 39.001 38.000 0.209 0.000 1.403 9 I HN 0.154 nan 8.210 nan 0.000 0.539 10 R N 6.490 127.009 120.500 0.032 0.000 2.265 10 R HA 0.659 4.999 4.340 -0.000 0.000 0.319 10 R C -0.669 175.625 176.300 -0.009 0.000 1.006 10 R CA -0.401 55.709 56.100 0.017 0.000 0.880 10 R CB 1.317 31.681 30.300 0.107 0.000 1.077 10 R HN 0.495 nan 8.270 nan 0.000 0.454 11 I N 2.496 123.045 120.570 -0.036 0.000 2.418 11 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 11 I C -0.483 175.563 176.117 -0.118 0.000 1.008 11 I CA -0.849 60.343 61.300 -0.180 0.000 1.104 11 I CB 1.925 39.760 38.000 -0.275 0.000 1.264 11 I HN 0.538 nan 8.210 nan 0.000 0.438 12 C N 6.102 125.272 119.300 -0.218 0.000 2.307 12 C HA 0.503 4.963 4.460 -0.000 0.000 0.340 12 C C -0.092 174.694 174.990 -0.341 0.000 1.275 12 C CA -0.438 58.493 59.018 -0.145 0.000 1.811 12 C CB -0.409 27.238 27.740 -0.155 0.000 2.372 12 C HN 0.462 nan 8.230 nan 0.000 0.531 13 F N 2.854 122.789 119.950 -0.024 0.000 2.404 13 F HA 0.527 5.054 4.527 0.000 0.000 0.354 13 F C 0.237 176.011 175.800 -0.043 0.000 1.122 13 F CA -0.454 57.519 58.000 -0.045 0.000 1.080 13 F CB 0.988 39.936 39.000 -0.086 0.000 1.131 13 F HN 0.201 nan 8.300 nan 0.000 0.471 14 V N 3.117 123.091 119.914 0.101 0.000 2.444 14 V HA 0.932 5.052 4.120 -0.000 0.000 0.294 14 V C 0.139 176.442 176.094 0.349 0.000 1.022 14 V CA -0.256 62.134 62.300 0.151 0.000 0.850 14 V CB 0.933 32.776 31.823 0.034 0.000 0.992 14 V HN 1.019 nan 8.190 nan 0.000 0.426 15 G N 4.471 113.463 108.800 0.319 0.000 2.552 15 G HA2 0.367 4.327 3.960 -0.000 0.000 0.137 15 G HA3 0.367 4.327 3.960 -0.000 0.000 0.137 15 G C -1.348 173.707 174.900 0.258 0.000 1.135 15 G CA 0.261 45.599 45.100 0.397 0.000 1.047 15 G HN 0.682 nan 8.290 nan 0.000 0.501 16 D N -0.615 119.942 120.400 0.262 0.000 2.538 16 D HA 0.519 5.159 4.640 -0.000 0.000 0.262 16 D C 1.728 178.079 176.300 0.085 0.000 1.186 16 D CA 0.596 54.682 54.000 0.144 0.000 1.090 16 D CB -0.094 40.784 40.800 0.130 0.000 1.187 16 D HN 0.236 nan 8.370 nan 0.000 0.614 17 S N -1.169 114.515 115.700 -0.028 0.000 2.383 17 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 17 S C 1.619 176.289 174.600 0.117 0.000 1.030 17 S CA 0.906 59.070 58.200 -0.060 0.000 1.002 17 S CB -0.556 62.561 63.200 -0.138 0.000 0.829 17 S HN 0.361 nan 8.310 nan 0.000 0.467 18 F N 1.043 121.180 119.950 0.312 0.000 2.325 18 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 18 F C 2.260 178.247 175.800 0.311 0.000 1.090 18 F CA -0.382 57.890 58.000 0.453 0.000 1.392 18 F CB -1.120 38.211 39.000 0.552 0.000 1.053 18 F HN 0.022 nan 8.300 nan 0.000 0.521 19 V N 0.326 120.448 119.914 0.347 0.000 2.323 19 V HA -0.257 3.863 4.120 -0.000 0.000 0.244 19 V C 2.469 178.472 176.094 -0.151 0.000 1.041 19 V CA 1.873 64.201 62.300 0.046 0.000 1.025 19 V CB -0.710 31.214 31.823 0.168 0.000 0.656 19 V HN 0.432 nan 8.190 nan 0.000 0.451 20 N N 0.889 119.558 118.700 -0.053 0.000 2.205 20 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 20 N C 1.461 176.837 175.510 -0.223 0.000 1.015 20 N CA 1.431 54.407 53.050 -0.123 0.000 0.862 20 N CB -0.035 38.399 38.487 -0.089 0.000 0.986 20 N HN 0.615 nan 8.380 nan 0.000 0.429 21 G N 0.291 108.951 108.800 -0.232 0.000 2.149 21 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.235 21 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.235 21 G C -0.023 174.669 174.900 -0.347 0.000 1.018 21 G CA 0.430 45.182 45.100 -0.580 0.000 0.728 21 G HN 0.420 nan 8.290 nan 0.000 0.508 22 T N 0.061 114.544 114.554 -0.117 0.000 2.908 22 T HA 0.438 4.788 4.350 -0.000 0.000 0.301 22 T C 1.768 176.448 174.700 -0.033 0.000 1.019 22 T CA 1.794 63.772 62.100 -0.203 0.000 1.152 22 T CB 1.075 69.636 68.868 -0.513 0.000 0.966 22 T HN 1.973 nan 8.240 nan 0.000 0.540 23 G N 3.006 111.775 108.800 -0.050 0.000 2.254 23 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.225 23 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.225 23 G C -0.023 174.928 174.900 0.085 0.000 1.003 23 G CA -0.036 45.108 45.100 0.074 0.000 0.622 23 G HN 0.809 nan 8.290 nan 0.000 0.507 24 D N 1.832 122.250 120.400 0.030 0.000 2.336 24 D HA 0.512 5.152 4.640 -0.000 0.000 0.249 24 D C -0.444 175.830 176.300 -0.043 0.000 1.213 24 D CA -1.955 52.041 54.000 -0.007 0.000 0.870 24 D CB 1.389 42.067 40.800 -0.203 0.000 1.076 24 D HN 0.144 nan 8.370 nan 0.000 0.483 25 P HA -0.046 nan 4.420 nan 0.000 0.226 25 P C 0.554 177.833 177.300 -0.035 0.000 1.153 25 P CA 0.581 63.667 63.100 -0.023 0.000 0.777 25 P CB 0.414 32.109 31.700 -0.008 0.000 0.794 26 E N -1.473 118.703 120.200 -0.041 0.000 2.489 26 E HA 0.047 4.397 4.350 -0.000 0.000 0.193 26 E C 0.495 177.053 176.600 -0.071 0.000 1.057 26 E CA 0.008 56.380 56.400 -0.046 0.000 0.866 26 E CB -0.852 28.826 29.700 -0.037 0.000 0.916 26 E HN 0.133 nan 8.360 nan 0.000 0.500 27 C N 0.278 119.520 119.300 -0.096 0.000 4.365 27 C HA -0.174 4.286 4.460 -0.000 0.000 0.299 27 C C 1.506 176.418 174.990 -0.131 0.000 1.409 27 C CA 0.294 59.243 59.018 -0.115 0.000 2.007 27 C CB -2.794 24.899 27.740 -0.078 0.000 1.264 27 C HN 0.428 nan 8.230 nan 0.000 0.777 28 L N -0.564 120.548 121.223 -0.186 0.000 2.547 28 L HA 0.445 4.785 4.340 -0.000 0.000 0.218 28 L C 1.738 178.383 176.870 -0.374 0.000 1.048 28 L CA 1.032 55.739 54.840 -0.221 0.000 0.859 28 L CB -0.436 41.507 42.059 -0.194 0.000 1.128 28 L HN 0.767 nan 8.230 nan 0.000 0.483 29 G N 0.561 109.044 108.800 -0.528 0.000 2.645 29 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.246 29 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.246 29 G C 0.282 174.921 174.900 -0.434 0.000 1.322 29 G CA 0.238 44.802 45.100 -0.893 0.000 0.898 29 G HN 0.464 nan 8.290 nan 0.000 0.573 30 W N -0.426 120.694 121.300 -0.300 0.000 2.476 30 W HA -0.011 4.649 4.660 -0.000 0.000 0.281 30 W C 2.156 178.423 176.519 -0.420 0.000 1.230 30 W CA 2.689 59.890 57.345 -0.239 0.000 1.287 30 W CB -1.624 27.631 29.460 -0.342 0.000 1.108 30 W HN 0.986 nan 8.180 nan 0.000 0.567 31 T N -0.475 113.259 114.554 -1.366 0.000 2.708 31 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 31 T C 2.211 176.156 174.700 -1.259 0.000 1.037 31 T CA 1.915 62.948 62.100 -1.779 0.000 1.146 31 T CB -1.281 66.304 68.868 -2.137 0.000 0.865 31 T HN 0.171 nan 8.240 nan 0.000 0.435 32 G N 1.215 109.410 108.800 -1.008 0.000 2.408 32 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 32 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 32 G C 1.891 176.451 174.900 -0.568 0.000 1.150 32 G CA 0.320 44.817 45.100 -1.006 0.000 0.776 32 G HN 0.506 nan 8.290 nan 0.000 0.542 33 R N -0.009 120.272 120.500 -0.365 0.000 2.081 33 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 33 R C 2.826 179.045 176.300 -0.134 0.000 1.131 33 R CA 1.539 57.533 56.100 -0.176 0.000 0.960 33 R CB -0.525 29.740 30.300 -0.059 0.000 0.856 33 R HN 0.442 nan 8.270 nan 0.000 0.436 34 V N -2.007 117.816 119.914 -0.153 0.000 2.515 34 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 34 V C 2.093 178.182 176.094 -0.009 0.000 1.058 34 V CA 1.352 63.626 62.300 -0.043 0.000 1.064 34 V CB -0.802 30.945 31.823 -0.127 0.000 0.675 34 V HN 0.296 nan 8.190 nan 0.000 0.461 35 C N -0.094 119.097 119.300 -0.182 0.000 2.457 35 C HA 0.020 4.480 4.460 -0.000 0.000 0.278 35 C C 2.860 177.771 174.990 -0.131 0.000 1.309 35 C CA 0.887 59.795 59.018 -0.184 0.000 1.735 35 C CB -0.817 26.711 27.740 -0.353 0.000 1.992 35 C HN 0.490 nan 8.230 nan 0.000 0.493 36 V N 2.028 121.853 119.914 -0.150 0.000 2.295 36 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 36 V C 2.511 178.602 176.094 -0.004 0.000 1.049 36 V CA 2.291 64.546 62.300 -0.075 0.000 1.024 36 V CB -0.797 30.975 31.823 -0.084 0.000 0.648 36 V HN 0.646 nan 8.190 nan 0.000 0.447 37 N N 0.394 119.104 118.700 0.017 0.000 2.120 37 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 37 N C 1.867 177.461 175.510 0.140 0.000 1.024 37 N CA 1.631 54.730 53.050 0.082 0.000 0.852 37 N CB 0.003 38.553 38.487 0.106 0.000 1.003 37 N HN 0.456 nan 8.380 nan 0.000 0.424 38 A N 1.229 124.118 122.820 0.115 0.000 1.933 38 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 38 A C 2.018 179.772 177.584 0.282 0.000 1.175 38 A CA 1.187 53.324 52.037 0.167 0.000 0.628 38 A CB -0.523 18.335 19.000 -0.236 0.000 0.814 38 A HN 0.360 nan 8.150 nan 0.000 0.444 39 N N 0.172 118.951 118.700 0.132 0.000 2.166 39 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 39 N C 1.561 177.130 175.510 0.099 0.000 1.019 39 N CA 1.477 54.593 53.050 0.109 0.000 0.856 39 N CB -0.324 38.189 38.487 0.042 0.000 0.993 39 N HN 0.570 nan 8.380 nan 0.000 0.426 40 K N 0.789 121.246 120.400 0.095 0.000 2.147 40 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 40 K C 1.304 177.954 176.600 0.083 0.000 1.049 40 K CA 0.954 57.286 56.287 0.076 0.000 0.936 40 K CB 0.008 32.551 32.500 0.072 0.000 0.722 40 K HN 0.190 nan 8.250 nan 0.000 0.446 41 K N -0.430 120.059 120.400 0.148 0.000 2.505 41 K HA 0.039 4.359 4.320 -0.000 0.000 0.192 41 K C 0.782 177.328 176.600 -0.090 0.000 1.025 41 K CA 0.463 56.818 56.287 0.114 0.000 1.086 41 K CB 0.590 33.284 32.500 0.323 0.000 0.840 41 K HN 0.350 nan 8.250 nan 0.000 0.514 42 G N 0.400 109.171 108.800 -0.049 0.000 2.175 42 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 42 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 42 G C -0.134 174.670 174.900 -0.160 0.000 0.982 42 G CA -0.324 44.700 45.100 -0.126 0.000 0.641 42 G HN 0.215 nan 8.290 nan 0.000 0.527 43 Y N 0.618 120.976 120.300 0.096 0.000 2.385 43 Y HA 0.480 5.030 4.550 -0.000 0.000 0.346 43 Y C 0.848 176.789 175.900 0.068 0.000 1.270 43 Y CA 0.386 58.559 58.100 0.122 0.000 1.472 43 Y CB 0.605 39.203 38.460 0.230 0.000 1.354 43 Y HN 0.082 nan 8.280 nan 0.000 0.611 44 D N 0.662 121.182 120.400 0.200 0.000 2.468 44 D HA 0.242 4.882 4.640 -0.000 0.000 0.272 44 D C -1.493 174.859 176.300 0.087 0.000 1.221 44 D CA -0.193 53.866 54.000 0.098 0.000 0.860 44 D CB 0.208 41.043 40.800 0.057 0.000 1.190 44 D HN 0.213 nan 8.370 nan 0.000 0.509 45 V N 1.836 121.796 119.914 0.076 0.000 2.686 45 V HA 0.324 4.444 4.120 -0.000 0.000 0.295 45 V C 0.867 176.949 176.094 -0.020 0.000 1.055 45 V CA -0.045 62.276 62.300 0.035 0.000 1.050 45 V CB 1.623 33.439 31.823 -0.011 0.000 0.984 45 V HN 0.433 nan 8.190 nan 0.000 0.482 46 T N 5.016 119.526 114.554 -0.074 0.000 2.733 46 T HA 0.299 4.649 4.350 -0.000 0.000 0.294 46 T C -0.731 173.825 174.700 -0.240 0.000 0.956 46 T CA -0.006 61.963 62.100 -0.218 0.000 0.987 46 T CB 0.096 68.769 68.868 -0.326 0.000 0.920 46 T HN 0.509 nan 8.240 nan 0.000 0.470 47 Y N 4.670 124.754 120.300 -0.360 0.000 2.367 47 Y HA 0.468 5.018 4.550 -0.000 0.000 0.342 47 Y C -1.698 174.048 175.900 -0.255 0.000 0.979 47 Y CA -2.098 55.892 58.100 -0.183 0.000 1.161 47 Y CB 0.176 38.575 38.460 -0.101 0.000 1.155 47 Y HN 0.524 nan 8.280 nan 0.000 0.503 48 Y N 5.290 125.573 120.300 -0.028 0.000 2.388 48 Y HA 0.276 4.826 4.550 -0.000 0.000 0.328 48 Y C 0.077 175.874 175.900 -0.173 0.000 0.963 48 Y CA -1.230 56.747 58.100 -0.204 0.000 1.240 48 Y CB 0.921 39.319 38.460 -0.103 0.000 1.118 48 Y HN 0.578 nan 8.280 nan 0.000 0.484 49 N N 4.562 123.098 118.700 -0.273 0.000 2.414 49 N HA 0.271 5.011 4.740 -0.000 0.000 0.256 49 N C -0.651 174.820 175.510 -0.065 0.000 1.029 49 N CA 0.003 52.952 53.050 -0.168 0.000 0.948 49 N CB 0.771 39.038 38.487 -0.366 0.000 1.102 49 N HN 0.785 nan 8.380 nan 0.000 0.496 50 L N 2.589 123.823 121.223 0.017 0.000 3.209 50 L HA 0.380 4.720 4.340 -0.000 0.000 0.279 50 L C 1.105 178.006 176.870 0.052 0.000 1.301 50 L CA -0.614 54.238 54.840 0.021 0.000 1.004 50 L CB 0.770 42.848 42.059 0.032 0.000 1.402 50 L HN 0.433 nan 8.230 nan 0.000 0.577 51 G N 0.910 109.728 108.800 0.030 0.000 2.415 51 G HA2 0.638 4.598 3.960 -0.000 0.000 0.269 51 G HA3 0.638 4.598 3.960 -0.000 0.000 0.269 51 G C -0.495 174.417 174.900 0.020 0.000 1.209 51 G CA -0.177 44.954 45.100 0.051 0.000 0.835 51 G HN 0.145 nan 8.290 nan 0.000 0.534 52 I N 1.467 122.059 120.570 0.037 0.000 2.499 52 I HA 0.300 4.470 4.170 -0.000 0.000 0.288 52 I C 0.297 176.416 176.117 0.004 0.000 1.048 52 I CA -0.905 60.401 61.300 0.010 0.000 1.062 52 I CB 2.321 40.331 38.000 0.017 0.000 1.238 52 I HN 0.424 nan 8.210 nan 0.000 0.426 53 R N 5.064 125.549 120.500 -0.026 0.000 2.638 53 R HA 0.144 4.484 4.340 -0.000 0.000 0.268 53 R C 0.467 176.760 176.300 -0.011 0.000 1.006 53 R CA 0.210 56.289 56.100 -0.035 0.000 1.088 53 R CB 0.159 30.423 30.300 -0.061 0.000 0.950 53 R HN 0.616 nan 8.270 nan 0.000 0.419 54 R N -0.378 120.117 120.500 -0.009 0.000 3.922 54 R HA -0.193 4.147 4.340 -0.000 0.000 0.447 54 R C -0.644 175.669 176.300 0.021 0.000 1.035 54 R CA 1.228 57.331 56.100 0.004 0.000 1.289 54 R CB -1.239 29.064 30.300 0.006 0.000 1.906 54 R HN 0.685 nan 8.270 nan 0.000 0.540 55 D N 1.532 121.950 120.400 0.030 0.000 2.458 55 D HA 0.080 4.720 4.640 -0.000 0.000 0.243 55 D C 0.763 177.096 176.300 0.054 0.000 1.146 55 D CA 0.881 54.903 54.000 0.038 0.000 0.877 55 D CB 0.846 41.676 40.800 0.049 0.000 1.176 55 D HN 0.211 nan 8.370 nan 0.000 0.461 56 T N -1.446 113.125 114.554 0.028 0.000 2.912 56 T HA 0.283 4.633 4.350 -0.000 0.000 0.280 56 T C 1.525 176.172 174.700 -0.089 0.000 0.989 56 T CA -0.195 61.922 62.100 0.028 0.000 0.995 56 T CB 1.235 70.121 68.868 0.031 0.000 1.077 56 T HN 0.223 nan 8.240 nan 0.000 0.531 57 S N 0.304 115.933 115.700 -0.119 0.000 2.420 57 S HA -0.191 4.279 4.470 -0.000 0.000 0.237 57 S C 2.203 176.672 174.600 -0.219 0.000 1.023 57 S CA 1.617 59.589 58.200 -0.379 0.000 0.991 57 S CB -1.166 61.980 63.200 -0.091 0.000 0.792 57 S HN 0.806 nan 8.310 nan 0.000 0.488 58 S N 1.776 117.425 115.700 -0.085 0.000 2.355 58 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 58 S C 1.645 176.224 174.600 -0.035 0.000 1.031 58 S CA 1.363 59.538 58.200 -0.041 0.000 0.993 58 S CB -0.826 62.368 63.200 -0.009 0.000 0.859 58 S HN 0.593 nan 8.310 nan 0.000 0.453 59 D N 1.108 121.487 120.400 -0.035 0.000 2.123 59 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 59 D C 1.926 178.223 176.300 -0.006 0.000 0.992 59 D CA 1.299 55.291 54.000 -0.013 0.000 0.833 59 D CB -0.320 40.477 40.800 -0.005 0.000 0.954 59 D HN 0.470 nan 8.370 nan 0.000 0.455 60 I N 1.250 121.777 120.570 -0.071 0.000 2.286 60 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 60 I C 2.582 178.761 176.117 0.102 0.000 1.104 60 I CA 0.761 62.038 61.300 -0.037 0.000 1.397 60 I CB -0.173 37.638 38.000 -0.315 0.000 1.072 60 I HN -0.104 nan 8.210 nan 0.000 0.417 61 A N 0.759 123.583 122.820 0.007 0.000 1.908 61 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 61 A C 2.300 179.993 177.584 0.182 0.000 1.181 61 A CA 1.630 53.752 52.037 0.142 0.000 0.627 61 A CB -0.361 18.661 19.000 0.036 0.000 0.818 61 A HN 0.231 nan 8.150 nan 0.000 0.445 62 K N -0.460 119.991 120.400 0.086 0.000 2.103 62 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 62 K C 2.085 178.699 176.600 0.023 0.000 1.052 62 K CA 1.624 57.937 56.287 0.043 0.000 0.945 62 K CB -0.201 32.310 32.500 0.020 0.000 0.722 62 K HN 0.819 nan 8.250 nan 0.000 0.443 63 R N 0.183 120.719 120.500 0.060 0.000 2.282 63 R HA 0.035 4.375 4.340 -0.000 0.000 0.195 63 R C 2.149 178.463 176.300 0.024 0.000 0.909 63 R CA 0.040 56.156 56.100 0.027 0.000 1.039 63 R CB -0.589 29.738 30.300 0.045 0.000 1.015 63 R HN 0.267 nan 8.270 nan 0.000 0.513 64 W N 1.451 122.785 121.300 0.056 0.000 2.358 64 W HA -0.130 4.530 4.660 -0.000 0.000 0.303 64 W C 1.142 177.722 176.519 0.101 0.000 1.208 64 W CA 0.266 57.680 57.345 0.114 0.000 1.274 64 W CB -0.697 28.917 29.460 0.257 0.000 1.138 64 W HN 0.139 nan 8.180 nan 0.000 0.515 65 L N 2.594 123.032 121.223 -1.309 0.000 2.056 65 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 65 L C 3.125 179.699 176.870 -0.493 0.000 1.078 65 L CA 2.939 57.014 54.840 -1.275 0.000 0.749 65 L CB -1.130 40.230 42.059 -1.165 0.000 0.901 65 L HN 0.277 nan 8.230 nan 0.000 0.433 66 Q N -1.182 118.419 119.800 -0.332 0.000 2.224 66 Q HA -0.205 4.135 4.340 -0.000 0.000 0.203 66 Q C 1.601 177.517 176.000 -0.141 0.000 0.970 66 Q CA 1.755 57.446 55.803 -0.186 0.000 0.865 66 Q CB -0.396 28.263 28.738 -0.132 0.000 0.922 66 Q HN 0.665 nan 8.270 nan 0.000 0.445 67 E N 0.713 120.838 120.200 -0.125 0.000 2.042 67 E HA -0.064 4.286 4.350 -0.000 0.000 0.189 67 E C 2.198 178.718 176.600 -0.133 0.000 0.974 67 E CA 1.046 57.388 56.400 -0.097 0.000 0.806 67 E CB 0.163 29.840 29.700 -0.038 0.000 0.769 67 E HN 0.141 nan 8.360 nan 0.000 0.451 68 V N 2.018 121.878 119.914 -0.091 0.000 2.490 68 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 68 V C 2.476 178.439 176.094 -0.219 0.000 1.061 68 V CA 2.039 64.266 62.300 -0.123 0.000 1.064 68 V CB -0.544 31.333 31.823 0.090 0.000 0.670 68 V HN 0.334 nan 8.190 nan 0.000 0.461 69 S N -0.328 115.280 115.700 -0.153 0.000 2.481 69 S HA 0.018 4.488 4.470 -0.000 0.000 0.231 69 S C 1.714 176.159 174.600 -0.258 0.000 0.996 69 S CA 0.903 59.038 58.200 -0.107 0.000 0.942 69 S CB -0.430 62.751 63.200 -0.032 0.000 0.768 69 S HN 0.566 nan 8.310 nan 0.000 0.520 70 L N -0.521 120.554 121.223 -0.246 0.000 2.446 70 L HA 0.264 4.604 4.340 -0.000 0.000 0.219 70 L C 2.698 179.342 176.870 -0.378 0.000 1.116 70 L CA 0.367 55.072 54.840 -0.225 0.000 0.844 70 L CB -0.142 41.856 42.059 -0.102 0.000 0.970 70 L HN 0.189 nan 8.230 nan 0.000 0.457 71 R N -0.129 120.094 120.500 -0.461 0.000 2.146 71 R HA 0.230 4.570 4.340 -0.000 0.000 0.206 71 R C 0.342 176.490 176.300 -0.253 0.000 1.049 71 R CA 0.513 56.308 56.100 -0.509 0.000 1.029 71 R CB 0.184 29.971 30.300 -0.854 0.000 0.949 71 R HN 0.109 nan 8.270 nan 0.000 0.471 72 L N 2.415 123.430 121.223 -0.347 0.000 2.297 72 L HA 0.334 4.674 4.340 -0.000 0.000 0.277 72 L C -0.488 176.277 176.870 -0.176 0.000 1.040 72 L CA -0.582 54.159 54.840 -0.166 0.000 0.867 72 L CB 0.739 42.512 42.059 -0.476 0.000 1.244 72 L HN 0.201 nan 8.230 nan 0.000 0.433 73 H N 1.926 120.993 119.070 -0.006 0.000 2.482 73 H HA 0.189 4.745 4.556 -0.000 0.000 0.344 73 H C 0.988 176.232 175.328 -0.140 0.000 1.151 73 H CA -0.005 55.906 56.048 -0.229 0.000 1.300 73 H CB 1.440 30.827 29.762 -0.624 0.000 1.494 73 H HN 0.539 nan 8.280 nan 0.000 0.542 74 K N 1.842 122.275 120.400 0.056 0.000 2.152 74 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 74 K C 2.005 178.632 176.600 0.045 0.000 1.048 74 K CA 1.996 58.321 56.287 0.062 0.000 0.933 74 K CB -1.300 31.213 32.500 0.022 0.000 0.721 74 K HN 0.786 nan 8.250 nan 0.000 0.447 75 E N -0.102 120.070 120.200 -0.046 0.000 2.204 75 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 75 E C 0.747 177.446 176.600 0.165 0.000 0.989 75 E CA 0.591 56.996 56.400 0.010 0.000 0.824 75 E CB -0.511 29.160 29.700 -0.048 0.000 0.756 75 E HN 0.704 nan 8.360 nan 0.000 0.477 76 Y N -0.339 120.058 120.300 0.163 0.000 2.301 76 Y HA 0.434 4.984 4.550 -0.000 0.000 0.328 76 Y C 1.258 177.250 175.900 0.154 0.000 1.242 76 Y CA -1.457 56.734 58.100 0.152 0.000 1.323 76 Y CB -0.172 38.386 38.460 0.165 0.000 1.266 76 Y HN 0.283 nan 8.280 nan 0.000 0.527 77 N N 0.792 119.683 118.700 0.319 0.000 2.452 77 N HA 0.452 5.192 4.740 -0.000 0.000 0.266 77 N C -0.450 175.199 175.510 0.230 0.000 1.175 77 N CA -0.060 53.147 53.050 0.262 0.000 0.945 77 N CB 0.153 38.780 38.487 0.232 0.000 1.063 77 N HN 0.500 nan 8.380 nan 0.000 0.472 78 S N -0.070 115.752 115.700 0.203 0.000 2.570 78 S HA 0.833 5.303 4.470 -0.000 0.000 0.286 78 S C -1.273 173.278 174.600 -0.082 0.000 1.099 78 S CA -0.410 57.848 58.200 0.096 0.000 0.913 78 S CB 1.505 64.820 63.200 0.191 0.000 1.085 78 S HN 0.856 nan 8.310 nan 0.000 0.480 79 L N 2.151 123.233 121.223 -0.235 0.000 2.482 79 L HA 0.810 5.150 4.340 -0.000 0.000 0.263 79 L C -1.445 175.228 176.870 -0.328 0.000 0.957 79 L CA -0.506 54.098 54.840 -0.393 0.000 0.836 79 L CB 1.846 43.443 42.059 -0.770 0.000 1.324 79 L HN 0.504 nan 8.230 nan 0.000 0.406 80 V N 5.656 125.421 119.914 -0.248 0.000 2.555 80 V HA 0.800 4.920 4.120 -0.000 0.000 0.302 80 V C -1.269 174.646 176.094 -0.298 0.000 1.038 80 V CA -0.354 61.744 62.300 -0.337 0.000 0.887 80 V CB 2.173 33.806 31.823 -0.318 0.000 0.991 80 V HN 0.584 nan 8.190 nan 0.000 0.434 81 V N 7.463 127.147 119.914 -0.384 0.000 2.407 81 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 81 V C -0.677 175.353 176.094 -0.107 0.000 1.018 81 V CA -0.513 61.740 62.300 -0.077 0.000 0.842 81 V CB 1.325 33.223 31.823 0.126 0.000 0.996 81 V HN 0.726 nan 8.190 nan 0.000 0.426 82 F N 2.258 122.350 119.950 0.236 0.000 2.422 82 F HA 0.706 5.233 4.527 -0.000 0.000 0.333 82 F C 0.687 176.635 175.800 0.247 0.000 1.095 82 F CA -0.294 57.867 58.000 0.269 0.000 1.038 82 F CB 2.021 41.162 39.000 0.236 0.000 1.156 82 F HN 0.429 nan 8.300 nan 0.000 0.483 83 S N 4.326 120.323 115.700 0.496 0.000 2.680 83 S HA 0.680 5.150 4.470 -0.000 0.000 0.262 83 S C -1.344 173.503 174.600 0.413 0.000 1.138 83 S CA -0.493 57.907 58.200 0.333 0.000 1.072 83 S CB -0.072 63.414 63.200 0.476 0.000 1.097 83 S HN 0.533 nan 8.310 nan 0.000 0.468 84 F N 0.949 121.085 119.950 0.309 0.000 2.779 84 F HA 0.936 5.463 4.527 -0.000 0.000 0.316 84 F C 0.666 176.595 175.800 0.215 0.000 1.164 84 F CA -0.239 57.912 58.000 0.251 0.000 0.924 84 F CB 0.702 39.828 39.000 0.211 0.000 1.348 84 F HN 0.678 nan 8.300 nan 0.000 0.467 85 G N 0.168 109.252 108.800 0.475 0.000 3.006 85 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.195 85 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.195 85 G C 0.519 175.572 174.900 0.256 0.000 1.034 85 G CA 0.086 45.388 45.100 0.336 0.000 0.807 85 G HN 0.998 nan 8.290 nan 0.000 0.469 86 L N 2.170 123.556 121.223 0.272 0.000 2.021 86 L HA 0.019 4.359 4.340 -0.000 0.000 0.215 86 L C 2.236 179.225 176.870 0.198 0.000 1.074 86 L CA 2.979 57.975 54.840 0.259 0.000 0.760 86 L CB -0.553 41.687 42.059 0.302 0.000 0.889 86 L HN 0.371 nan 8.230 nan 0.000 0.433 87 N N -0.442 118.355 118.700 0.163 0.000 2.331 87 N HA -0.137 4.603 4.740 -0.000 0.000 0.180 87 N C 1.387 176.965 175.510 0.115 0.000 1.019 87 N CA 1.247 54.366 53.050 0.115 0.000 0.881 87 N CB -0.320 38.215 38.487 0.081 0.000 0.972 87 N HN 0.446 nan 8.380 nan 0.000 0.435 88 D N -0.302 120.179 120.400 0.136 0.000 2.149 88 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 88 D C 1.874 178.233 176.300 0.098 0.000 0.990 88 D CA 1.548 55.616 54.000 0.113 0.000 0.839 88 D CB -0.369 40.510 40.800 0.133 0.000 0.948 88 D HN 0.411 nan 8.370 nan 0.000 0.460 89 T N -2.851 111.771 114.554 0.113 0.000 3.113 89 T HA 0.034 4.384 4.350 -0.000 0.000 0.256 89 T C 0.845 175.605 174.700 0.100 0.000 1.131 89 T CA -0.080 62.079 62.100 0.099 0.000 1.074 89 T CB -0.382 68.550 68.868 0.106 0.000 0.944 89 T HN -0.157 nan 8.240 nan 0.000 0.516 90 T N 3.491 118.112 114.554 0.112 0.000 2.902 90 T HA 0.282 4.632 4.350 -0.000 0.000 0.301 90 T C 0.151 174.898 174.700 0.078 0.000 1.012 90 T CA -0.146 62.020 62.100 0.110 0.000 1.151 90 T CB 0.186 69.118 68.868 0.107 0.000 0.946 90 T HN 0.319 nan 8.240 nan 0.000 0.542 91 L N 4.107 125.371 121.223 0.068 0.000 2.281 91 L HA 0.369 4.709 4.340 -0.000 0.000 0.285 91 L C 0.749 177.646 176.870 0.046 0.000 1.074 91 L CA -0.041 54.828 54.840 0.049 0.000 0.817 91 L CB 0.496 42.578 42.059 0.038 0.000 1.168 91 L HN 0.626 nan 8.230 nan 0.000 0.434 92 E N 3.854 124.077 120.200 0.038 0.000 2.224 92 E HA 0.224 4.574 4.350 -0.000 0.000 0.265 92 E C -0.618 175.997 176.600 0.026 0.000 0.878 92 E CA -0.686 55.734 56.400 0.033 0.000 0.759 92 E CB 1.279 30.999 29.700 0.033 0.000 1.164 92 E HN 0.529 nan 8.360 nan 0.000 0.414 93 N N 2.282 120.996 118.700 0.023 0.000 2.721 93 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 93 N C 0.672 176.193 175.510 0.018 0.000 1.072 93 N CA 1.294 54.355 53.050 0.019 0.000 0.710 93 N CB -1.250 37.248 38.487 0.017 0.000 0.993 93 N HN 1.029 nan 8.380 nan 0.000 0.547 94 G N -2.554 106.258 108.800 0.020 0.000 2.179 94 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.260 94 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.260 94 G C -0.014 174.897 174.900 0.019 0.000 0.977 94 G CA 0.908 46.018 45.100 0.017 0.000 0.641 94 G HN 0.565 nan 8.290 nan 0.000 0.533 95 K N 0.739 121.152 120.400 0.022 0.000 2.426 95 K HA 0.725 5.045 4.320 -0.000 0.000 0.251 95 K C -2.581 174.037 176.600 0.029 0.000 0.941 95 K CA -1.119 55.181 56.287 0.023 0.000 0.808 95 K CB 2.873 35.385 32.500 0.020 0.000 1.265 95 K HN 0.162 nan 8.250 nan 0.000 0.432 96 P HA 0.186 nan 4.420 nan 0.000 0.269 96 P C 0.075 177.399 177.300 0.040 0.000 1.215 96 P CA -0.004 63.121 63.100 0.041 0.000 0.780 96 P CB 0.586 32.312 31.700 0.043 0.000 0.898 97 R N 0.475 121.004 120.500 0.047 0.000 2.096 97 R HA 0.012 4.352 4.340 -0.000 0.000 0.235 97 R C 0.258 176.581 176.300 0.039 0.000 1.127 97 R CA 1.073 57.199 56.100 0.042 0.000 0.968 97 R CB -0.161 30.168 30.300 0.048 0.000 0.861 97 R HN 0.342 nan 8.270 nan 0.000 0.440 98 V N 1.114 121.055 119.914 0.046 0.000 2.638 98 V HA 0.128 4.248 4.120 -0.000 0.000 0.306 98 V C -0.038 176.081 176.094 0.041 0.000 1.052 98 V CA -0.975 61.350 62.300 0.042 0.000 0.885 98 V CB 1.864 33.716 31.823 0.049 0.000 0.999 98 V HN 0.265 nan 8.190 nan 0.000 0.424 99 S N 3.854 119.573 115.700 0.032 0.000 2.579 99 S HA 0.212 4.682 4.470 -0.000 0.000 0.275 99 S C 1.047 175.666 174.600 0.031 0.000 1.345 99 S CA -0.196 58.021 58.200 0.028 0.000 1.031 99 S CB 0.792 64.004 63.200 0.021 0.000 0.892 99 S HN 0.670 nan 8.310 nan 0.000 0.529 100 I N 2.168 122.753 120.570 0.026 0.000 2.286 100 I HA -0.060 4.110 4.170 -0.000 0.000 0.248 100 I C 2.386 178.515 176.117 0.020 0.000 1.115 100 I CA 1.743 63.057 61.300 0.024 0.000 1.392 100 I CB -1.238 36.769 38.000 0.013 0.000 1.065 100 I HN 0.891 nan 8.210 nan 0.000 0.418 101 A N -0.146 122.683 122.820 0.016 0.000 1.877 101 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 101 A C 2.227 179.822 177.584 0.019 0.000 1.186 101 A CA 1.707 53.752 52.037 0.013 0.000 0.620 101 A CB -0.655 18.351 19.000 0.010 0.000 0.822 101 A HN 0.449 nan 8.150 nan 0.000 0.443 102 E N -0.342 119.872 120.200 0.023 0.000 2.106 102 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 102 E C 2.186 178.808 176.600 0.037 0.000 0.984 102 E CA 1.612 58.028 56.400 0.026 0.000 0.806 102 E CB -0.807 28.908 29.700 0.025 0.000 0.750 102 E HN 0.609 nan 8.360 nan 0.000 0.458 103 T N 1.639 116.222 114.554 0.049 0.000 2.699 103 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 103 T C 2.110 176.855 174.700 0.075 0.000 1.036 103 T CA 1.164 63.312 62.100 0.080 0.000 1.147 103 T CB -0.206 68.717 68.868 0.092 0.000 0.862 103 T HN 0.122 nan 8.240 nan 0.000 0.446 104 I N 0.621 121.216 120.570 0.041 0.000 2.202 104 I HA -0.137 4.033 4.170 -0.000 0.000 0.242 104 I C 2.608 178.739 176.117 0.024 0.000 1.091 104 I CA 1.246 62.560 61.300 0.023 0.000 1.368 104 I CB -0.301 37.701 38.000 0.004 0.000 1.058 104 I HN 0.173 nan 8.210 nan 0.000 0.410 105 K N 1.091 121.505 120.400 0.023 0.000 2.032 105 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 105 K C 1.964 178.579 176.600 0.025 0.000 1.048 105 K CA 1.862 58.161 56.287 0.021 0.000 0.927 105 K CB -0.059 32.452 32.500 0.019 0.000 0.712 105 K HN 0.231 nan 8.250 nan 0.000 0.441 106 N N 0.148 118.865 118.700 0.029 0.000 2.069 106 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 106 N C 1.718 177.241 175.510 0.022 0.000 1.031 106 N CA 1.930 54.991 53.050 0.019 0.000 0.852 106 N CB -0.756 37.730 38.487 -0.001 0.000 1.018 106 N HN 0.267 nan 8.380 nan 0.000 0.423 107 T N 1.381 115.978 114.554 0.072 0.000 2.708 107 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 107 T C 2.006 176.706 174.700 0.001 0.000 1.037 107 T CA 0.877 63.033 62.100 0.094 0.000 1.146 107 T CB -0.005 68.930 68.868 0.112 0.000 0.865 107 T HN 0.261 nan 8.240 nan 0.000 0.435 108 R N 0.763 121.266 120.500 0.005 0.000 2.083 108 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 108 R C 2.604 178.909 176.300 0.008 0.000 1.137 108 R CA 1.533 57.633 56.100 -0.000 0.000 0.951 108 R CB -0.288 30.016 30.300 0.007 0.000 0.851 108 R HN 0.543 nan 8.270 nan 0.000 0.434 109 E N 0.941 121.154 120.200 0.022 0.000 2.058 109 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 109 E C 1.992 178.638 176.600 0.076 0.000 0.997 109 E CA 1.294 57.726 56.400 0.055 0.000 0.801 109 E CB -0.055 29.683 29.700 0.064 0.000 0.746 109 E HN 0.269 nan 8.360 nan 0.000 0.450 110 I N 0.879 121.441 120.570 -0.013 0.000 2.127 110 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 110 I C 2.481 178.433 176.117 -0.276 0.000 1.075 110 I CA 1.081 62.258 61.300 -0.205 0.000 1.334 110 I CB -0.231 37.414 38.000 -0.591 0.000 1.040 110 I HN 0.209 nan 8.210 nan 0.000 0.405 111 L N -0.279 120.807 121.223 -0.228 0.000 2.093 111 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 111 L C 2.608 179.482 176.870 0.007 0.000 1.085 111 L CA 1.332 56.093 54.840 -0.132 0.000 0.755 111 L CB -0.945 41.066 42.059 -0.080 0.000 0.904 111 L HN 0.282 nan 8.230 nan 0.000 0.435 112 T N -1.002 113.570 114.554 0.031 0.000 2.708 112 T HA -0.259 4.091 4.350 -0.000 0.000 0.266 112 T C 1.811 176.576 174.700 0.108 0.000 1.037 112 T CA 1.599 63.737 62.100 0.063 0.000 1.146 112 T CB -0.126 68.774 68.868 0.054 0.000 0.865 112 T HN 0.220 nan 8.240 nan 0.000 0.435 113 Q N 1.372 121.275 119.800 0.170 0.000 2.079 113 Q HA 0.094 4.434 4.340 -0.000 0.000 0.200 113 Q C 2.290 178.491 176.000 0.336 0.000 0.974 113 Q CA 1.753 57.714 55.803 0.262 0.000 0.840 113 Q CB -0.664 28.314 28.738 0.400 0.000 0.898 113 Q HN 0.463 nan 8.270 nan 0.000 0.430 114 A N 0.715 123.758 122.820 0.373 0.000 1.902 114 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 114 A C 2.104 179.849 177.584 0.268 0.000 1.181 114 A CA 1.663 53.952 52.037 0.420 0.000 0.623 114 A CB -0.609 18.517 19.000 0.210 0.000 0.818 114 A HN 0.379 nan 8.150 nan 0.000 0.443 115 K N -0.276 120.229 120.400 0.176 0.000 2.147 115 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 115 K C 1.845 178.497 176.600 0.087 0.000 1.049 115 K CA 1.488 57.855 56.287 0.133 0.000 0.936 115 K CB -0.127 32.435 32.500 0.103 0.000 0.722 115 K HN 0.437 nan 8.250 nan 0.000 0.446 116 K N 0.033 120.474 120.400 0.068 0.000 2.283 116 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 116 K C 1.712 178.277 176.600 -0.058 0.000 1.048 116 K CA 0.815 57.112 56.287 0.018 0.000 0.948 116 K CB 0.220 32.734 32.500 0.023 0.000 0.742 116 K HN 0.134 nan 8.250 nan 0.000 0.458 117 L N -1.703 119.432 121.223 -0.146 0.000 2.600 117 L HA 0.188 4.528 4.340 -0.000 0.000 0.213 117 L C -0.172 176.364 176.870 -0.556 0.000 1.045 117 L CA -0.141 54.393 54.840 -0.509 0.000 0.863 117 L CB 0.385 41.858 42.059 -0.978 0.000 1.189 117 L HN -0.042 nan 8.230 nan 0.000 0.484 118 Y N -1.274 119.123 120.300 0.162 0.000 2.581 118 Y HA 0.492 5.042 4.550 -0.000 0.000 0.345 118 Y C -2.506 173.482 175.900 0.145 0.000 1.036 118 Y CA -3.405 54.781 58.100 0.143 0.000 1.042 118 Y CB -0.008 38.532 38.460 0.135 0.000 1.289 118 Y HN -0.255 nan 8.280 nan 0.000 0.471 119 P HA 0.109 nan 4.420 nan 0.000 0.264 119 P C -1.072 176.347 177.300 0.198 0.000 1.193 119 P CA 0.128 63.397 63.100 0.281 0.000 0.763 119 P CB 0.780 32.727 31.700 0.412 0.000 0.810 120 V N 5.330 125.371 119.914 0.211 0.000 2.760 120 V HA 0.559 4.679 4.120 -0.000 0.000 0.309 120 V C -1.005 175.232 176.094 0.237 0.000 1.077 120 V CA -0.647 61.782 62.300 0.216 0.000 0.910 120 V CB 1.460 33.455 31.823 0.288 0.000 1.008 120 V HN 0.321 nan 8.190 nan 0.000 0.424 124 S N 4.301 119.635 115.700 -0.610 0.000 2.596 124 S HA 0.501 4.971 4.470 -0.000 0.000 0.260 124 S C -2.561 172.005 174.600 -0.057 0.000 1.336 124 S CA -0.797 57.214 58.200 -0.315 0.000 0.993 124 S CB 0.267 63.256 63.200 -0.353 0.000 0.923 124 S HN 0.318 nan 8.310 nan 0.000 0.567 125 P HA 0.347 nan 4.420 nan 0.000 0.269 125 P C -0.808 176.613 177.300 0.202 0.000 1.215 125 P CA -0.160 63.081 63.100 0.235 0.000 0.780 125 P CB 0.269 32.133 31.700 0.273 0.000 0.898 126 A N 3.492 126.417 122.820 0.175 0.000 2.281 126 A HA 0.690 5.010 4.320 -0.000 0.000 0.329 126 A C -2.465 175.084 177.584 -0.058 0.000 1.122 126 A CA -1.967 49.920 52.037 -0.250 0.000 0.850 126 A CB -0.368 18.203 19.000 -0.715 0.000 1.207 126 A HN 0.356 nan 8.150 nan 0.000 0.495 127 P HA 0.285 nan 4.420 nan 0.000 0.269 127 P C -1.381 176.110 177.300 0.318 0.000 1.209 127 P CA 0.576 63.493 63.100 -0.306 0.000 0.776 127 P CB 0.178 31.492 31.700 -0.642 0.000 0.876 128 Y N 3.527 123.935 120.300 0.180 0.000 2.401 128 Y HA 0.453 5.003 4.550 -0.000 0.000 0.330 128 Y C -1.939 174.032 175.900 0.118 0.000 1.071 128 Y CA -1.365 56.854 58.100 0.198 0.000 1.049 128 Y CB 1.016 39.640 38.460 0.273 0.000 1.239 128 Y HN 0.169 nan 8.280 nan 0.000 0.437 129 I N 5.629 126.113 120.570 -0.143 0.000 2.404 129 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 129 I C -0.588 175.262 176.117 -0.446 0.000 0.992 129 I CA -0.624 60.509 61.300 -0.279 0.000 1.149 129 I CB 1.806 39.744 38.000 -0.104 0.000 1.315 129 I HN 0.738 nan 8.210 nan 0.000 0.446 130 E N 5.499 125.431 120.200 -0.447 0.000 2.265 130 E HA 0.126 4.476 4.350 -0.000 0.000 0.262 130 E C 0.291 176.802 176.600 -0.149 0.000 0.889 130 E CA -0.370 55.843 56.400 -0.311 0.000 0.789 130 E CB 1.747 31.184 29.700 -0.439 0.000 1.221 130 E HN 0.551 nan 8.360 nan 0.000 0.414 131 Q N 2.530 122.283 119.800 -0.078 0.000 2.112 131 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 131 Q C 1.110 177.088 176.000 -0.036 0.000 0.987 131 Q CA 1.920 57.695 55.803 -0.046 0.000 0.858 131 Q CB 0.251 28.976 28.738 -0.023 0.000 0.905 131 Q HN 0.599 nan 8.270 nan 0.000 0.420 132 Q N 0.525 120.308 119.800 -0.028 0.000 2.234 132 Q HA -0.108 4.232 4.340 -0.000 0.000 0.206 132 Q C 0.078 176.065 176.000 -0.023 0.000 0.980 132 Q CA 1.399 57.193 55.803 -0.016 0.000 0.869 132 Q CB 0.027 28.765 28.738 -0.001 0.000 0.912 132 Q HN 0.192 nan 8.270 nan 0.000 0.436 133 D N -1.214 119.159 120.400 -0.046 0.000 2.502 133 D HA 0.134 4.774 4.640 -0.000 0.000 0.301 133 D C -2.013 174.253 176.300 -0.057 0.000 1.202 133 D CA -2.041 51.933 54.000 -0.044 0.000 0.878 133 D CB 0.793 41.566 40.800 -0.046 0.000 1.062 133 D HN -0.045 nan 8.370 nan 0.000 0.499 134 P HA -0.074 nan 4.420 nan 0.000 0.219 134 P C 1.344 178.629 177.300 -0.025 0.000 1.146 134 P CA 0.721 63.800 63.100 -0.034 0.000 0.808 134 P CB 0.249 31.936 31.700 -0.022 0.000 0.779 135 G N 0.097 108.886 108.800 -0.018 0.000 2.744 135 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.211 135 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.211 135 G C 1.752 176.649 174.900 -0.004 0.000 1.143 135 G CA 0.230 45.325 45.100 -0.009 0.000 0.788 135 G HN 0.218 nan 8.290 nan 0.000 0.534 136 R N 1.114 121.606 120.500 -0.013 0.000 2.083 136 R HA -0.054 4.286 4.340 -0.000 0.000 0.237 136 R C 2.339 178.664 176.300 0.043 0.000 1.137 136 R CA 1.857 57.961 56.100 0.006 0.000 0.951 136 R CB -0.708 29.555 30.300 -0.061 0.000 0.851 136 R HN 0.306 nan 8.270 nan 0.000 0.434 137 R N -0.317 120.213 120.500 0.049 0.000 2.094 137 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 137 R C 2.307 178.611 176.300 0.007 0.000 1.137 137 R CA 2.079 58.243 56.100 0.107 0.000 0.943 137 R CB -0.334 30.037 30.300 0.119 0.000 0.850 137 R HN 0.160 nan 8.270 nan 0.000 0.433 138 R N 0.932 121.426 120.500 -0.009 0.000 2.083 138 R HA -0.085 4.255 4.340 -0.000 0.000 0.237 138 R C 2.193 178.463 176.300 -0.050 0.000 1.137 138 R CA 1.866 57.942 56.100 -0.040 0.000 0.951 138 R CB -0.418 29.867 30.300 -0.025 0.000 0.851 138 R HN 0.264 nan 8.270 nan 0.000 0.434 139 R N -0.870 119.618 120.500 -0.020 0.000 2.096 139 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 139 R C 2.123 178.410 176.300 -0.021 0.000 1.127 139 R CA 1.889 57.984 56.100 -0.010 0.000 0.968 139 R CB -0.458 29.853 30.300 0.019 0.000 0.861 139 R HN 0.307 nan 8.270 nan 0.000 0.440 140 T N 1.358 115.897 114.554 -0.024 0.000 2.777 140 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 140 T C 1.937 176.504 174.700 -0.222 0.000 1.040 140 T CA 0.972 63.039 62.100 -0.055 0.000 1.141 140 T CB -0.081 68.815 68.868 0.047 0.000 0.868 140 T HN 0.146 nan 8.240 nan 0.000 0.444 141 I N 1.316 121.694 120.570 -0.321 0.000 2.179 141 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 141 I C 2.307 178.308 176.117 -0.193 0.000 1.088 141 I CA 1.208 62.289 61.300 -0.365 0.000 1.357 141 I CB -0.336 37.467 38.000 -0.328 0.000 1.051 141 I HN 0.140 nan 8.210 nan 0.000 0.409 142 D N 0.791 121.116 120.400 -0.126 0.000 2.117 142 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 142 D C 2.122 178.380 176.300 -0.069 0.000 0.987 142 D CA 1.195 55.146 54.000 -0.081 0.000 0.829 142 D CB -0.344 40.425 40.800 -0.053 0.000 0.961 142 D HN 0.291 nan 8.370 nan 0.000 0.460 143 L N 0.333 121.523 121.223 -0.054 0.000 2.056 143 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 143 L C 2.347 179.190 176.870 -0.045 0.000 1.078 143 L CA 1.389 56.212 54.840 -0.027 0.000 0.749 143 L CB -0.276 41.793 42.059 0.016 0.000 0.901 143 L HN -0.067 nan 8.230 nan 0.000 0.433 144 S N -0.828 114.837 115.700 -0.058 0.000 2.383 144 S HA -0.257 4.213 4.470 -0.000 0.000 0.229 144 S C 1.919 176.462 174.600 -0.094 0.000 1.030 144 S CA 1.623 59.809 58.200 -0.024 0.000 1.002 144 S CB -0.230 62.953 63.200 -0.028 0.000 0.829 144 S HN 0.610 nan 8.310 nan 0.000 0.467 145 Q N -0.166 119.571 119.800 -0.105 0.000 2.084 145 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 145 Q C 2.494 178.410 176.000 -0.141 0.000 0.978 145 Q CA 1.346 57.081 55.803 -0.113 0.000 0.844 145 Q CB -0.193 28.492 28.738 -0.089 0.000 0.898 145 Q HN 0.523 nan 8.270 nan 0.000 0.426 146 Q N 0.465 120.195 119.800 -0.118 0.000 2.084 146 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 146 Q C 2.222 178.120 176.000 -0.170 0.000 0.978 146 Q CA 1.094 56.830 55.803 -0.111 0.000 0.844 146 Q CB -0.273 28.426 28.738 -0.065 0.000 0.898 146 Q HN 0.435 nan 8.270 nan 0.000 0.426 147 L N -0.011 121.073 121.223 -0.232 0.000 2.017 147 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 147 L C 2.470 178.956 176.870 -0.639 0.000 1.073 147 L CA 1.125 55.746 54.840 -0.364 0.000 0.745 147 L CB -0.777 41.077 42.059 -0.343 0.000 0.894 147 L HN 0.120 nan 8.230 nan 0.000 0.432 148 A N 0.256 122.570 122.820 -0.843 0.000 1.908 148 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 148 A C 2.276 179.666 177.584 -0.325 0.000 1.181 148 A CA 1.592 53.179 52.037 -0.750 0.000 0.627 148 A CB -0.747 18.008 19.000 -0.408 0.000 0.818 148 A HN 0.367 nan 8.150 nan 0.000 0.445 149 L N -0.756 120.333 121.223 -0.224 0.000 2.046 149 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 149 L C 2.557 179.362 176.870 -0.108 0.000 1.077 149 L CA 1.051 55.816 54.840 -0.125 0.000 0.747 149 L CB -0.509 41.493 42.059 -0.094 0.000 0.896 149 L HN 0.262 nan 8.230 nan 0.000 0.432 150 V N -0.965 118.870 119.914 -0.131 0.000 2.295 150 V HA -0.335 3.785 4.120 -0.000 0.000 0.246 150 V C 2.583 178.631 176.094 -0.075 0.000 1.049 150 V CA 1.919 64.165 62.300 -0.090 0.000 1.024 150 V CB -0.465 31.306 31.823 -0.086 0.000 0.648 150 V HN 0.558 nan 8.190 nan 0.000 0.447 151 C N -0.472 118.757 119.300 -0.118 0.000 2.429 151 C HA -0.205 4.255 4.460 -0.000 0.000 0.277 151 C C 2.861 177.853 174.990 0.002 0.000 1.262 151 C CA 1.533 60.528 59.018 -0.039 0.000 1.733 151 C CB -1.040 26.680 27.740 -0.032 0.000 2.010 151 C HN 0.717 nan 8.230 nan 0.000 0.483 152 Q N 1.079 120.864 119.800 -0.025 0.000 2.061 152 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 152 Q C 1.682 177.686 176.000 0.006 0.000 0.984 152 Q CA 2.397 58.202 55.803 0.004 0.000 0.846 152 Q CB -0.364 28.366 28.738 -0.014 0.000 0.902 152 Q HN 0.657 nan 8.270 nan 0.000 0.421 153 D N -0.165 120.230 120.400 -0.009 0.000 2.178 153 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 153 D C 1.521 177.827 176.300 0.010 0.000 0.980 153 D CA 0.991 54.989 54.000 -0.002 0.000 0.842 153 D CB 0.030 40.823 40.800 -0.011 0.000 0.948 153 D HN 0.382 nan 8.370 nan 0.000 0.472 154 L N -0.734 120.497 121.223 0.014 0.000 2.607 154 L HA 0.169 4.509 4.340 -0.000 0.000 0.228 154 L C 0.153 177.051 176.870 0.046 0.000 1.123 154 L CA 0.031 54.888 54.840 0.028 0.000 0.890 154 L CB 0.055 42.130 42.059 0.027 0.000 1.103 154 L HN -0.048 nan 8.230 nan 0.000 0.468 155 D N 0.508 120.938 120.400 0.050 0.000 2.746 155 D HA -0.149 4.491 4.640 -0.000 0.000 0.236 155 D C -0.659 175.697 176.300 0.094 0.000 1.129 155 D CA 0.322 54.361 54.000 0.065 0.000 0.691 155 D CB -0.661 40.171 40.800 0.053 0.000 1.077 155 D HN -0.056 nan 8.370 nan 0.000 0.432 156 V N 1.023 121.006 119.914 0.115 0.000 2.370 156 V HA 0.480 4.600 4.120 -0.000 0.000 0.283 156 V C -1.765 174.470 176.094 0.234 0.000 1.023 156 V CA -1.498 60.902 62.300 0.167 0.000 0.857 156 V CB 1.794 33.715 31.823 0.163 0.000 0.985 156 V HN 0.056 nan 8.190 nan 0.000 0.443 157 P HA 0.084 nan 4.420 nan 0.000 0.264 157 P C -1.339 176.340 177.300 0.632 0.000 1.193 157 P CA 0.281 63.629 63.100 0.414 0.000 0.763 157 P CB 0.052 31.907 31.700 0.258 0.000 0.810 158 Y N 4.335 124.887 120.300 0.420 0.000 2.338 158 Y HA 0.512 5.062 4.550 -0.000 0.000 0.333 158 Y C -1.266 174.581 175.900 -0.087 0.000 0.968 158 Y CA -1.350 56.851 58.100 0.169 0.000 1.123 158 Y CB 1.119 39.611 38.460 0.054 0.000 1.165 158 Y HN 0.182 nan 8.280 nan 0.000 0.452 159 L N 6.420 127.059 121.223 -0.972 0.000 2.275 159 L HA 0.411 4.751 4.340 -0.000 0.000 0.288 159 L C -0.919 175.288 176.870 -1.104 0.000 1.046 159 L CA -0.162 53.867 54.840 -1.352 0.000 0.805 159 L CB 0.929 41.748 42.059 -2.068 0.000 1.193 159 L HN 0.689 nan 8.230 nan 0.000 0.426 160 D N 3.461 123.412 120.400 -0.749 0.000 2.428 160 D HA 0.159 4.799 4.640 -0.000 0.000 0.221 160 D C 0.877 176.865 176.300 -0.521 0.000 1.123 160 D CA -0.148 53.533 54.000 -0.531 0.000 0.869 160 D CB 1.086 41.736 40.800 -0.250 0.000 1.032 160 D HN 0.405 nan 8.370 nan 0.000 0.506 161 V N 2.225 121.764 119.914 -0.625 0.000 3.541 161 V HA 0.102 4.222 4.120 -0.000 0.000 0.267 161 V C 1.887 177.640 176.094 -0.569 0.000 1.213 161 V CA 0.198 62.052 62.300 -0.743 0.000 1.149 161 V CB -1.045 30.030 31.823 -1.246 0.000 0.822 161 V HN 0.361 nan 8.190 nan 0.000 0.462 162 F N 2.804 122.456 119.950 -0.496 0.000 2.075 162 F HA 0.051 4.578 4.527 -0.000 0.000 0.297 162 F C 0.026 175.634 175.800 -0.320 0.000 1.113 162 F CA 2.318 60.088 58.000 -0.383 0.000 1.218 162 F CB -1.233 37.619 39.000 -0.247 0.000 0.984 162 F HN 0.260 nan 8.300 nan 0.000 0.472 163 P HA -0.150 nan 4.420 nan 0.000 0.217 163 P C 1.849 179.029 177.300 -0.199 0.000 1.150 163 P CA 1.600 64.659 63.100 -0.067 0.000 0.832 163 P CB -0.168 31.507 31.700 -0.042 0.000 0.787 164 L N -1.672 119.389 121.223 -0.269 0.000 2.465 164 L HA -0.009 4.331 4.340 -0.000 0.000 0.224 164 L C 1.868 178.533 176.870 -0.341 0.000 1.145 164 L CA 0.704 55.376 54.840 -0.279 0.000 0.834 164 L CB -0.478 41.407 42.059 -0.290 0.000 0.944 164 L HN -0.033 nan 8.230 nan 0.000 0.451 165 L N -1.484 119.448 121.223 -0.485 0.000 2.693 165 L HA 0.170 4.510 4.340 -0.000 0.000 0.235 165 L C 0.839 177.455 176.870 -0.425 0.000 1.127 165 L CA -0.187 54.329 54.840 -0.541 0.000 0.914 165 L CB 0.149 41.594 42.059 -1.024 0.000 1.193 165 L HN 0.159 nan 8.230 nan 0.000 0.502 166 E N 1.125 121.091 120.200 -0.390 0.000 2.391 166 E HA 0.110 4.460 4.350 -0.000 0.000 0.255 166 E C -0.118 176.392 176.600 -0.148 0.000 1.187 166 E CA -0.258 55.980 56.400 -0.269 0.000 0.941 166 E CB 0.767 30.332 29.700 -0.224 0.000 1.010 166 E HN 0.102 nan 8.360 nan 0.000 0.458 167 K N 1.797 122.131 120.400 -0.110 0.000 2.436 167 K HA 0.040 4.360 4.320 -0.000 0.000 0.275 167 K C -1.638 174.950 176.600 -0.020 0.000 0.999 167 K CA -0.844 55.418 56.287 -0.042 0.000 0.980 167 K CB 0.176 32.655 32.500 -0.034 0.000 0.919 167 K HN 0.325 nan 8.250 nan 0.000 0.484 168 P HA 0.004 nan 4.420 nan 0.000 0.258 168 P C -0.156 177.190 177.300 0.076 0.000 1.416 168 P CA -0.119 63.023 63.100 0.070 0.000 0.927 168 P CB 0.375 32.101 31.700 0.043 0.000 1.444 169 S N 0.896 116.613 115.700 0.028 0.000 2.558 169 S HA 0.018 4.488 4.470 -0.000 0.000 0.287 169 S C 1.497 176.181 174.600 0.140 0.000 1.321 169 S CA -0.122 58.103 58.200 0.042 0.000 1.048 169 S CB 0.571 63.754 63.200 -0.027 0.000 0.844 169 S HN 0.051 nan 8.310 nan 0.000 0.512 170 V N 4.639 124.641 119.914 0.146 0.000 3.141 170 V HA 0.021 4.141 4.120 -0.000 0.000 0.265 170 V C 1.864 178.048 176.094 0.150 0.000 1.126 170 V CA 0.934 63.344 62.300 0.184 0.000 1.141 170 V CB -1.388 30.495 31.823 0.100 0.000 0.743 170 V HN 0.959 nan 8.190 nan 0.000 0.492 171 W N 1.375 122.625 121.300 -0.085 0.000 2.289 171 W HA -0.268 4.392 4.660 0.000 0.000 0.331 171 W C 2.055 178.484 176.519 -0.150 0.000 1.283 171 W CA 2.668 59.917 57.345 -0.162 0.000 1.252 171 W CB -0.521 28.793 29.460 -0.243 0.000 1.153 171 W HN 0.317 nan 8.180 nan 0.000 0.467 172 L N -0.384 120.864 121.223 0.041 0.000 2.201 172 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 172 L C 2.687 179.452 176.870 -0.175 0.000 1.105 172 L CA 1.080 55.858 54.840 -0.103 0.000 0.775 172 L CB -1.086 40.889 42.059 -0.141 0.000 0.913 172 L HN 0.046 nan 8.230 nan 0.000 0.440 173 H N 0.076 119.129 119.070 -0.028 0.000 2.326 173 H HA -0.104 4.452 4.556 -0.000 0.000 0.301 173 H C 2.078 177.371 175.328 -0.058 0.000 1.081 173 H CA 1.375 57.404 56.048 -0.032 0.000 1.334 173 H CB 0.058 29.808 29.762 -0.019 0.000 1.385 173 H HN 0.454 nan 8.280 nan 0.000 0.504 174 E N 0.651 120.862 120.200 0.018 0.000 2.072 174 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 174 E C 2.467 179.006 176.600 -0.103 0.000 0.985 174 E CA 0.692 57.060 56.400 -0.054 0.000 0.801 174 E CB -0.004 29.633 29.700 -0.106 0.000 0.750 174 E HN 0.353 nan 8.360 nan 0.000 0.452 175 A N 2.008 124.712 122.820 -0.194 0.000 1.883 175 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 175 A C 2.097 179.648 177.584 -0.054 0.000 1.186 175 A CA 1.947 53.884 52.037 -0.167 0.000 0.624 175 A CB -0.459 18.411 19.000 -0.216 0.000 0.822 175 A HN 0.098 nan 8.150 nan 0.000 0.444 176 K N -0.461 119.922 120.400 -0.028 0.000 2.057 176 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 176 K C 2.046 178.655 176.600 0.015 0.000 1.049 176 K CA 1.257 57.549 56.287 0.008 0.000 0.931 176 K CB -0.332 32.178 32.500 0.017 0.000 0.714 176 K HN 0.361 nan 8.250 nan 0.000 0.440 177 A N 0.862 123.691 122.820 0.015 0.000 2.067 177 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 177 A C 1.661 179.251 177.584 0.010 0.000 1.158 177 A CA 1.466 53.513 52.037 0.015 0.000 0.661 177 A CB -0.535 18.475 19.000 0.016 0.000 0.801 177 A HN 0.441 nan 8.150 nan 0.000 0.452 178 N N 0.438 119.141 118.700 0.005 0.000 2.077 178 N HA -0.029 4.711 4.740 -0.000 0.000 0.236 178 N C 0.500 176.026 175.510 0.026 0.000 1.060 178 N CA 1.280 54.339 53.050 0.015 0.000 1.130 178 N CB -0.063 38.432 38.487 0.013 0.000 1.478 178 N HN 0.286 nan 8.380 nan 0.000 0.586 179 D N -1.955 118.468 120.400 0.038 0.000 2.440 179 D HA 0.276 4.916 4.640 -0.000 0.000 0.216 179 D C 0.923 177.241 176.300 0.029 0.000 1.150 179 D CA 0.426 54.453 54.000 0.046 0.000 0.832 179 D CB -0.065 40.791 40.800 0.092 0.000 0.992 179 D HN 0.682 nan 8.370 nan 0.000 0.502 180 G N -0.405 108.410 108.800 0.024 0.000 2.225 180 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 180 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 180 G C 0.870 175.824 174.900 0.090 0.000 0.988 180 G CA 0.500 45.638 45.100 0.064 0.000 0.625 180 G HN 0.419 nan 8.290 nan 0.000 0.527 181 V N -0.971 118.870 119.914 -0.121 0.000 3.159 181 V HA 0.309 4.429 4.120 -0.000 0.000 0.234 181 V C 0.701 176.572 176.094 -0.372 0.000 1.313 181 V CA 1.012 63.067 62.300 -0.409 0.000 1.271 181 V CB 0.227 31.433 31.823 -1.029 0.000 1.053 181 V HN 0.425 nan 8.190 nan 0.000 0.476 182 H N 2.864 121.908 119.070 -0.044 0.000 2.504 182 H HA 0.479 5.035 4.556 -0.000 0.000 0.322 182 H C -2.518 172.681 175.328 -0.215 0.000 1.055 182 H CA -1.952 54.076 56.048 -0.033 0.000 1.231 182 H CB 1.677 31.459 29.762 0.034 0.000 1.417 182 H HN 0.257 nan 8.280 nan 0.000 0.472 183 P HA 0.092 nan 4.420 nan 0.000 0.289 183 P C -0.429 176.764 177.300 -0.177 0.000 1.299 183 P CA -0.362 62.416 63.100 -0.536 0.000 0.766 183 P CB 1.595 32.562 31.700 -1.222 0.000 1.226 184 Q N -1.337 118.402 119.800 -0.101 0.000 3.207 184 Q HA 0.555 4.895 4.340 -0.000 0.000 0.224 184 Q C 1.819 177.919 176.000 0.167 0.000 1.062 184 Q CA -0.605 55.247 55.803 0.081 0.000 0.789 184 Q CB -0.175 28.582 28.738 0.031 0.000 2.631 184 Q HN 0.327 nan 8.270 nan 0.000 0.409 185 A N 0.255 123.150 122.820 0.124 0.000 1.917 185 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 185 A C 1.888 179.552 177.584 0.133 0.000 1.182 185 A CA 2.367 54.481 52.037 0.129 0.000 0.633 185 A CB -1.594 17.445 19.000 0.065 0.000 0.819 185 A HN 0.786 nan 8.150 nan 0.000 0.448 186 G N -1.012 107.838 108.800 0.083 0.000 2.402 186 G HA2 0.076 4.036 3.960 -0.000 0.000 0.216 186 G HA3 0.076 4.036 3.960 -0.000 0.000 0.216 186 G C 1.506 176.470 174.900 0.107 0.000 1.162 186 G CA 1.244 46.391 45.100 0.078 0.000 0.777 186 G HN 0.729 nan 8.290 nan 0.000 0.539 187 G N -0.091 108.746 108.800 0.063 0.000 2.404 187 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 187 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 187 G C 1.597 176.671 174.900 0.291 0.000 1.174 187 G CA 0.771 45.935 45.100 0.108 0.000 0.780 187 G HN 0.419 nan 8.290 nan 0.000 0.537 188 Y N 1.335 121.788 120.300 0.254 0.000 2.373 188 Y HA -0.014 4.536 4.550 -0.000 0.000 0.293 188 Y C 3.218 179.262 175.900 0.240 0.000 1.129 188 Y CA 1.396 59.682 58.100 0.309 0.000 1.226 188 Y CB -0.413 38.138 38.460 0.152 0.000 1.000 188 Y HN 0.123 nan 8.280 nan 0.000 0.549 189 T N -0.451 114.276 114.554 0.289 0.000 2.777 189 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 189 T C 1.661 176.453 174.700 0.153 0.000 1.040 189 T CA 1.505 63.714 62.100 0.181 0.000 1.141 189 T CB -0.139 68.799 68.868 0.118 0.000 0.868 189 T HN 0.418 nan 8.240 nan 0.000 0.444 190 E N 0.295 120.585 120.200 0.150 0.000 2.077 190 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 190 E C 1.912 178.530 176.600 0.029 0.000 0.989 190 E CA 0.913 57.355 56.400 0.070 0.000 0.800 190 E CB -0.274 29.459 29.700 0.056 0.000 0.746 190 E HN 0.384 nan 8.360 nan 0.000 0.452 191 F N 1.722 121.620 119.950 -0.086 0.000 2.069 191 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 191 F C 2.312 177.966 175.800 -0.244 0.000 1.113 191 F CA 1.462 59.292 58.000 -0.282 0.000 1.214 191 F CB -0.647 38.202 39.000 -0.250 0.000 0.978 191 F HN -0.062 nan 8.300 nan 0.000 0.474 192 A N 0.054 123.052 122.820 0.296 0.000 1.908 192 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 192 A C 2.349 179.948 177.584 0.025 0.000 1.181 192 A CA 2.078 54.222 52.037 0.178 0.000 0.627 192 A CB -0.961 18.139 19.000 0.166 0.000 0.818 192 A HN 0.316 nan 8.150 nan 0.000 0.445 193 R N -0.619 119.892 120.500 0.018 0.000 2.096 193 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 193 R C 2.073 178.337 176.300 -0.060 0.000 1.127 193 R CA 1.348 57.444 56.100 -0.007 0.000 0.968 193 R CB -1.244 29.055 30.300 -0.001 0.000 0.861 193 R HN 0.779 nan 8.270 nan 0.000 0.440 194 I N 0.040 120.518 120.570 -0.154 0.000 2.179 194 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 194 I C 2.367 178.368 176.117 -0.193 0.000 1.088 194 I CA 1.416 62.573 61.300 -0.238 0.000 1.357 194 I CB -0.541 37.186 38.000 -0.455 0.000 1.051 194 I HN 0.042 nan 8.210 nan 0.000 0.409 195 V N 0.670 120.439 119.914 -0.241 0.000 2.392 195 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 195 V C 2.298 178.353 176.094 -0.064 0.000 1.059 195 V CA 1.936 64.118 62.300 -0.196 0.000 1.051 195 V CB -0.693 30.891 31.823 -0.399 0.000 0.658 195 V HN 0.434 nan 8.190 nan 0.000 0.455 196 E N 0.334 120.498 120.200 -0.059 0.000 2.268 196 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 196 E C 1.566 178.309 176.600 0.239 0.000 0.995 196 E CA 1.123 57.602 56.400 0.132 0.000 0.836 196 E CB -0.118 29.654 29.700 0.120 0.000 0.763 196 E HN 0.621 nan 8.360 nan 0.000 0.491 197 N N -0.567 118.234 118.700 0.169 0.000 2.336 197 N HA -0.020 4.720 4.740 -0.000 0.000 0.189 197 N C -0.674 174.993 175.510 0.261 0.000 1.113 197 N CA 0.068 53.222 53.050 0.173 0.000 0.858 197 N CB 0.069 38.609 38.487 0.088 0.000 0.970 197 N HN 0.160 nan 8.380 nan 0.000 0.471 198 W N 3.460 124.811 121.300 0.084 0.000 2.304 198 W HA 0.107 4.767 4.660 0.000 0.000 0.313 198 W C 0.919 177.551 176.519 0.187 0.000 1.323 198 W CA -1.250 56.158 57.345 0.104 0.000 1.223 198 W CB 0.581 30.096 29.460 0.090 0.000 1.237 198 W HN 0.156 nan 8.180 nan 0.000 0.535 199 D N 3.453 123.937 120.400 0.139 0.000 2.178 199 D HA -0.210 4.430 4.640 -0.000 0.000 0.202 199 D C 1.748 177.907 176.300 -0.235 0.000 0.974 199 D CA 1.572 55.558 54.000 -0.022 0.000 0.841 199 D CB -0.934 39.874 40.800 0.013 0.000 0.953 199 D HN 0.371 nan 8.370 nan 0.000 0.478 200 A N 0.371 122.766 122.820 -0.707 0.000 1.972 200 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 200 A C 2.137 179.495 177.584 -0.376 0.000 1.169 200 A CA 1.180 52.776 52.037 -0.734 0.000 0.635 200 A CB -1.467 16.749 19.000 -1.306 0.000 0.810 200 A HN 0.534 nan 8.150 nan 0.000 0.446 201 W N 0.360 121.376 121.300 -0.473 0.000 2.409 201 W HA -0.075 4.585 4.660 0.000 0.000 0.299 201 W C 1.532 178.139 176.519 0.146 0.000 1.203 201 W CA 1.292 58.672 57.345 0.058 0.000 1.298 201 W CB -0.196 29.436 29.460 0.287 0.000 1.127 201 W HN 0.300 nan 8.180 nan 0.000 0.528 202 L N 0.873 122.207 121.223 0.185 0.000 2.141 202 L HA -0.264 4.076 4.340 -0.000 0.000 0.209 202 L C 2.410 179.219 176.870 -0.101 0.000 1.094 202 L CA 0.904 55.797 54.840 0.088 0.000 0.763 202 L CB -1.113 41.020 42.059 0.124 0.000 0.908 202 L HN -0.019 nan 8.230 nan 0.000 0.437 203 N N -0.336 118.258 118.700 -0.177 0.000 2.096 203 N HA -0.257 4.483 4.740 -0.000 0.000 0.195 203 N C 1.583 176.750 175.510 -0.571 0.000 1.017 203 N CA 2.087 54.924 53.050 -0.355 0.000 0.870 203 N CB -0.216 38.011 38.487 -0.433 0.000 1.024 203 N HN 0.419 nan 8.380 nan 0.000 0.434 204 W N -0.843 120.039 121.300 -0.696 0.000 2.525 204 W HA 0.168 4.828 4.660 0.000 0.000 0.288 204 W C 0.643 176.264 176.519 -1.496 0.000 1.200 204 W CA -0.055 56.539 57.345 -1.252 0.000 1.349 204 W CB -0.218 28.017 29.460 -2.041 0.000 1.102 204 W HN -0.076 nan 8.180 nan 0.000 0.558 205 F N 0.565 120.247 119.950 -0.447 0.000 2.841 205 F HA 0.370 4.897 4.527 0.000 0.000 0.358 205 F C 0.870 176.622 175.800 -0.081 0.000 1.261 205 F CA -1.339 56.261 58.000 -0.666 0.000 1.233 205 F CB -0.712 37.858 39.000 -0.715 0.000 1.008 205 F HN -0.454 nan 8.300 nan 0.000 0.507 206 R N 0.000 120.594 120.500 0.156 0.000 2.786 206 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 206 R CA 0.000 56.231 56.100 0.219 0.000 0.921 206 R CB 0.000 30.384 30.300 0.140 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535