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 1xa1_1_D DATA FIRST_RESID 7 DATA SEQUENCE YNYKKPLHND YQILDKSKIF GSNSGSFVMY SMKKDKYYIY NEKESRKRYS DATA SEQUENCE PNSTYKIYLA MFGLDRHIIN XXXSRMXWNH KHYPFDAWNK EQDLNTAMQN DATA SEQUENCE SVNWYFERIS DQIPKNYTAT QLKQLNYGNK NLGSYKSYWM EDSLKISNLE DATA SEQUENCE QVIVFKNMME XXNHFSKKAK NQLSSSLLIK KNEKYELYGK TGTGIVNGKY DATA SEQUENCE NNGWFVGYVI TNHDKYYFAT HLSDGKPSGK NAELISEKIL KEMGVL 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.888 175.900 -0.020 0.000 1.272 7 Y CA 0.000 58.089 58.100 -0.019 0.000 1.940 7 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 8 N N -0.486 118.314 118.700 0.166 0.000 2.476 8 N HA 0.215 4.955 4.740 -0.000 0.000 0.276 8 N C -1.410 174.169 175.510 0.116 0.000 1.204 8 N CA -0.657 52.444 53.050 0.085 0.000 0.974 8 N CB 0.585 39.086 38.487 0.023 0.000 1.204 8 N HN 0.631 nan 8.380 nan 0.000 0.543 9 Y N 0.888 121.164 120.300 -0.040 0.000 2.544 9 Y HA 0.043 4.593 4.550 -0.000 0.000 0.330 9 Y C 0.936 176.800 175.900 -0.061 0.000 1.136 9 Y CA 0.785 58.853 58.100 -0.054 0.000 1.417 9 Y CB 0.372 38.787 38.460 -0.075 0.000 1.229 9 Y HN 0.479 nan 8.280 nan 0.000 0.532 10 K N 3.281 123.362 120.400 -0.531 0.000 2.481 10 K HA 0.153 4.473 4.320 -0.000 0.000 0.210 10 K C -0.209 176.063 176.600 -0.546 0.000 1.161 10 K CA -0.160 55.869 56.287 -0.430 0.000 1.023 10 K CB 0.638 32.993 32.500 -0.242 0.000 0.971 10 K HN 0.449 nan 8.250 nan 0.000 0.577 11 K N 3.189 123.064 120.400 -0.875 0.000 2.416 11 K HA 0.075 4.395 4.320 -0.000 0.000 0.283 11 K C -2.371 173.966 176.600 -0.439 0.000 1.037 11 K CA -1.324 54.634 56.287 -0.548 0.000 0.995 11 K CB 0.387 32.645 32.500 -0.402 0.000 0.938 11 K HN -0.030 nan 8.250 nan 0.000 0.475 12 P HA 0.058 nan 4.420 nan 0.000 0.274 12 P C -0.504 176.748 177.300 -0.080 0.000 1.237 12 P CA -0.275 62.744 63.100 -0.136 0.000 0.793 12 P CB 0.663 32.313 31.700 -0.084 0.000 0.977 13 L N 0.838 122.033 121.223 -0.048 0.000 2.466 13 L HA 0.150 4.490 4.340 -0.000 0.000 0.257 13 L C 2.342 179.267 176.870 0.091 0.000 1.189 13 L CA -0.420 54.416 54.840 -0.006 0.000 0.813 13 L CB -0.292 41.738 42.059 -0.048 0.000 1.118 13 L HN 0.515 nan 8.230 nan 0.000 0.471 14 H N 0.293 119.410 119.070 0.078 0.000 2.319 14 H HA -0.012 4.544 4.556 -0.000 0.000 0.299 14 H C 0.317 175.700 175.328 0.092 0.000 1.092 14 H CA 1.535 57.637 56.048 0.090 0.000 1.302 14 H CB 0.319 30.158 29.762 0.127 0.000 1.373 14 H HN 0.479 nan 8.280 nan 0.000 0.497 15 N N 0.507 119.308 118.700 0.168 0.000 2.402 15 N HA 0.096 4.836 4.740 -0.000 0.000 0.294 15 N C -1.151 174.424 175.510 0.108 0.000 1.203 15 N CA -0.601 52.502 53.050 0.087 0.000 0.838 15 N CB 1.253 39.837 38.487 0.161 0.000 1.306 15 N HN 0.196 nan 8.380 nan 0.000 0.510 16 D N 0.970 121.398 120.400 0.047 0.000 2.493 16 D HA -0.019 4.621 4.640 -0.000 0.000 0.240 16 D C -0.097 176.242 176.300 0.066 0.000 1.142 16 D CA 0.529 54.547 54.000 0.030 0.000 0.872 16 D CB 0.066 40.835 40.800 -0.052 0.000 1.173 16 D HN 0.315 nan 8.370 nan 0.000 0.467 17 Y N 0.214 120.538 120.300 0.039 0.000 2.304 17 Y HA 0.294 4.843 4.550 -0.000 0.000 0.327 17 Y C 0.303 176.209 175.900 0.011 0.000 1.209 17 Y CA -1.168 56.963 58.100 0.051 0.000 1.299 17 Y CB 0.546 39.059 38.460 0.089 0.000 1.249 17 Y HN 0.280 nan 8.280 nan 0.000 0.519 18 Q N 3.848 123.642 119.800 -0.009 0.000 2.294 18 Q HA 0.407 4.747 4.340 -0.000 0.000 0.257 18 Q C -1.179 174.936 176.000 0.192 0.000 0.955 18 Q CA -0.468 55.309 55.803 -0.042 0.000 0.936 18 Q CB 0.517 29.220 28.738 -0.058 0.000 1.188 18 Q HN 0.827 nan 8.270 nan 0.000 0.420 19 I N 4.938 125.540 120.570 0.053 0.000 2.556 19 I HA 0.061 4.231 4.170 -0.000 0.000 0.284 19 I C -0.214 176.075 176.117 0.286 0.000 1.114 19 I CA 0.207 61.660 61.300 0.256 0.000 1.418 19 I CB 0.260 38.330 38.000 0.118 0.000 1.394 19 I HN 0.533 nan 8.210 nan 0.000 0.552 20 L N 5.496 126.943 121.223 0.375 0.000 2.330 20 L HA 0.486 4.826 4.340 -0.000 0.000 0.271 20 L C -0.558 176.470 176.870 0.263 0.000 1.013 20 L CA -0.669 54.354 54.840 0.305 0.000 0.816 20 L CB 1.710 43.997 42.059 0.380 0.000 1.287 20 L HN 0.512 nan 8.230 nan 0.000 0.435 21 D N 1.783 122.223 120.400 0.067 0.000 2.420 21 D HA 0.204 4.844 4.640 -0.000 0.000 0.255 21 D C -0.340 175.728 176.300 -0.386 0.000 1.185 21 D CA -0.370 53.572 54.000 -0.098 0.000 0.904 21 D CB 0.895 41.701 40.800 0.010 0.000 1.102 21 D HN 0.184 nan 8.370 nan 0.000 0.534 22 K N 1.870 121.651 120.400 -1.031 0.000 2.699 22 K HA 0.113 4.433 4.320 -0.000 0.000 0.210 22 K C 1.445 177.664 176.600 -0.635 0.000 1.076 22 K CA -0.057 55.789 56.287 -0.734 0.000 1.109 22 K CB 0.305 32.494 32.500 -0.517 0.000 0.862 22 K HN 0.394 nan 8.250 nan 0.000 0.470 23 S N 0.537 115.924 115.700 -0.522 0.000 2.374 23 S HA -0.243 4.227 4.470 -0.000 0.000 0.227 23 S C 2.038 176.645 174.600 0.012 0.000 1.037 23 S CA 1.252 59.397 58.200 -0.092 0.000 1.024 23 S CB -0.105 63.104 63.200 0.014 0.000 0.861 23 S HN 0.390 nan 8.310 nan 0.000 0.456 24 K N 1.104 121.482 120.400 -0.037 0.000 2.032 24 K HA -0.006 4.313 4.320 -0.000 0.000 0.209 24 K C 2.123 178.724 176.600 0.002 0.000 1.048 24 K CA 1.663 57.942 56.287 -0.013 0.000 0.927 24 K CB -0.336 32.141 32.500 -0.037 0.000 0.712 24 K HN 0.466 nan 8.250 nan 0.000 0.441 25 I N -0.014 120.550 120.570 -0.010 0.000 2.353 25 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 25 I C 1.832 177.954 176.117 0.009 0.000 1.119 25 I CA 0.930 62.212 61.300 -0.030 0.000 1.417 25 I CB -0.101 37.850 38.000 -0.083 0.000 1.078 25 I HN 0.136 nan 8.210 nan 0.000 0.421 26 F N 0.952 120.863 119.950 -0.065 0.000 2.216 26 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 26 F C 2.059 177.864 175.800 0.008 0.000 1.085 26 F CA 1.207 59.214 58.000 0.011 0.000 1.326 26 F CB -0.734 38.344 39.000 0.130 0.000 1.027 26 F HN 0.231 nan 8.300 nan 0.000 0.497 27 G N 0.410 109.309 108.800 0.165 0.000 2.651 27 G HA2 -0.461 3.499 3.960 -0.000 0.000 0.315 27 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.315 27 G C 1.112 176.074 174.900 0.105 0.000 1.258 27 G CA 0.950 46.103 45.100 0.089 0.000 1.002 27 G HN 0.560 nan 8.290 nan 0.000 0.551 28 S N 1.078 116.816 115.700 0.064 0.000 2.603 28 S HA 0.159 4.629 4.470 -0.000 0.000 0.220 28 S C 0.725 175.367 174.600 0.070 0.000 0.967 28 S CA 0.738 58.974 58.200 0.059 0.000 0.920 28 S CB -0.160 63.060 63.200 0.033 0.000 0.773 28 S HN 0.639 nan 8.310 nan 0.000 0.529 29 N N 2.114 120.870 118.700 0.093 0.000 2.524 29 N HA 0.403 5.143 4.740 -0.000 0.000 0.283 29 N C -0.766 174.906 175.510 0.270 0.000 1.142 29 N CA -0.058 53.056 53.050 0.107 0.000 0.984 29 N CB 1.606 40.089 38.487 -0.007 0.000 1.155 29 N HN 0.193 nan 8.380 nan 0.000 0.467 30 S N -0.522 115.297 115.700 0.199 0.000 2.600 30 S HA 0.938 5.408 4.470 -0.000 0.000 0.300 30 S C 0.569 175.295 174.600 0.211 0.000 1.087 30 S CA -0.555 57.768 58.200 0.206 0.000 0.965 30 S CB 2.201 65.446 63.200 0.075 0.000 1.089 30 S HN 0.886 nan 8.310 nan 0.000 0.496 31 G N 0.906 109.797 108.800 0.151 0.000 2.347 31 G HA2 0.406 4.366 3.960 -0.000 0.000 0.224 31 G HA3 0.406 4.366 3.960 -0.000 0.000 0.224 31 G C -1.115 173.801 174.900 0.027 0.000 1.318 31 G CA -0.063 45.127 45.100 0.150 0.000 1.016 31 G HN 1.494 nan 8.290 nan 0.000 0.469 32 S N -1.348 114.497 115.700 0.242 0.000 2.607 32 S HA 0.833 5.302 4.470 -0.000 0.000 0.273 32 S C -1.497 173.449 174.600 0.576 0.000 1.148 32 S CA -0.514 57.788 58.200 0.170 0.000 0.833 32 S CB 2.517 65.773 63.200 0.095 0.000 1.130 32 S HN 2.018 nan 8.310 nan 0.000 0.470 33 F N 0.909 121.093 119.950 0.391 0.000 2.569 33 F HA 0.769 5.296 4.527 -0.000 0.000 0.312 33 F C -1.829 174.205 175.800 0.390 0.000 1.109 33 F CA -0.546 57.734 58.000 0.466 0.000 0.919 33 F CB 1.760 41.093 39.000 0.554 0.000 1.211 33 F HN 0.608 nan 8.300 nan 0.000 0.446 34 V N 7.239 126.886 119.914 -0.444 0.000 2.709 34 V HA 0.561 4.681 4.120 -0.000 0.000 0.308 34 V C -0.675 175.169 176.094 -0.417 0.000 1.062 34 V CA -0.683 61.489 62.300 -0.214 0.000 0.901 34 V CB 1.893 33.761 31.823 0.075 0.000 1.003 34 V HN 0.944 nan 8.190 nan 0.000 0.425 35 M N 4.621 124.202 119.600 -0.032 0.000 2.501 35 M HA 0.649 5.129 4.480 -0.000 0.000 0.293 35 M C -2.422 174.162 176.300 0.473 0.000 1.192 35 M CA -0.719 54.709 55.300 0.213 0.000 0.886 35 M CB 2.631 35.365 32.600 0.225 0.000 1.710 35 M HN 0.790 nan 8.290 nan 0.000 0.457 36 Y N 2.003 122.472 120.300 0.281 0.000 2.391 36 Y HA 0.571 5.121 4.550 -0.000 0.000 0.341 36 Y C -1.118 174.908 175.900 0.209 0.000 0.965 36 Y CA -0.503 57.626 58.100 0.048 0.000 1.067 36 Y CB 1.936 40.202 38.460 -0.324 0.000 1.199 36 Y HN 0.658 nan 8.280 nan 0.000 0.450 37 S N 7.018 122.493 115.700 -0.375 0.000 2.457 37 S HA 0.257 4.727 4.470 -0.000 0.000 0.289 37 S C 0.942 175.066 174.600 -0.794 0.000 1.163 37 S CA -0.770 57.182 58.200 -0.413 0.000 1.078 37 S CB 0.613 63.764 63.200 -0.082 0.000 0.987 37 S HN 0.904 nan 8.310 nan 0.000 0.482 38 M N 4.374 123.692 119.600 -0.470 0.000 2.117 38 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 38 M C 2.026 178.199 176.300 -0.211 0.000 1.065 38 M CA 1.679 56.838 55.300 -0.235 0.000 1.114 38 M CB -1.266 31.295 32.600 -0.066 0.000 1.361 38 M HN 0.753 nan 8.290 nan 0.000 0.408 39 K N 0.474 120.744 120.400 -0.217 0.000 2.057 39 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 39 K C 1.608 178.147 176.600 -0.100 0.000 1.049 39 K CA 1.291 57.503 56.287 -0.125 0.000 0.931 39 K CB 0.159 32.597 32.500 -0.103 0.000 0.714 39 K HN 0.294 nan 8.250 nan 0.000 0.440 40 K N -0.062 120.258 120.400 -0.134 0.000 2.367 40 K HA -0.017 4.303 4.320 -0.000 0.000 0.194 40 K C -0.163 176.373 176.600 -0.107 0.000 1.027 40 K CA 0.393 56.634 56.287 -0.078 0.000 1.075 40 K CB 0.412 32.906 32.500 -0.011 0.000 0.845 40 K HN 0.084 nan 8.250 nan 0.000 0.529 41 D N 2.230 122.489 120.400 -0.234 0.000 2.686 41 D HA -0.194 4.446 4.640 -0.000 0.000 0.235 41 D C -0.908 175.350 176.300 -0.071 0.000 1.160 41 D CA 1.092 54.999 54.000 -0.155 0.000 0.645 41 D CB -0.789 40.060 40.800 0.081 0.000 1.039 41 D HN 0.175 nan 8.370 nan 0.000 0.423 42 K N 0.859 121.074 120.400 -0.309 0.000 2.397 42 K HA 0.462 4.782 4.320 -0.000 0.000 0.253 42 K C -1.075 175.409 176.600 -0.194 0.000 0.932 42 K CA -0.778 55.413 56.287 -0.161 0.000 0.795 42 K CB 0.880 33.233 32.500 -0.245 0.000 1.159 42 K HN 0.031 nan 8.250 nan 0.000 0.424 43 Y N 2.416 122.773 120.300 0.095 0.000 2.310 43 Y HA 0.323 4.873 4.550 -0.000 0.000 0.326 43 Y C -0.668 175.238 175.900 0.010 0.000 1.151 43 Y CA -0.174 58.062 58.100 0.228 0.000 1.195 43 Y CB 1.047 39.673 38.460 0.278 0.000 1.210 43 Y HN 0.415 nan 8.280 nan 0.000 0.483 44 Y N 3.291 123.836 120.300 0.409 0.000 2.331 44 Y HA 0.622 5.172 4.550 -0.000 0.000 0.334 44 Y C -0.561 175.562 175.900 0.371 0.000 0.960 44 Y CA -0.878 57.450 58.100 0.379 0.000 1.130 44 Y CB 1.278 39.931 38.460 0.323 0.000 1.164 44 Y HN 0.309 nan 8.280 nan 0.000 0.458 45 I N 3.733 124.622 120.570 0.532 0.000 2.499 45 I HA 0.223 4.393 4.170 -0.000 0.000 0.288 45 I C -1.287 175.093 176.117 0.440 0.000 1.048 45 I CA -1.026 60.494 61.300 0.366 0.000 1.062 45 I CB 2.164 40.187 38.000 0.038 0.000 1.238 45 I HN 0.616 nan 8.210 nan 0.000 0.426 46 Y N 7.054 127.531 120.300 0.295 0.000 2.341 46 Y HA 0.295 4.845 4.550 -0.000 0.000 0.340 46 Y C 0.168 176.104 175.900 0.060 0.000 0.997 46 Y CA -0.315 57.890 58.100 0.175 0.000 1.149 46 Y CB 0.635 39.188 38.460 0.155 0.000 1.171 46 Y HN 0.654 nan 8.280 nan 0.000 0.494 47 N N 4.658 123.136 118.700 -0.370 0.000 2.621 47 N HA -0.231 4.508 4.740 -0.000 0.000 0.269 47 N C 0.750 176.156 175.510 -0.174 0.000 1.154 47 N CA 1.137 53.950 53.050 -0.395 0.000 0.696 47 N CB -0.601 37.475 38.487 -0.684 0.000 0.878 47 N HN 0.883 nan 8.380 nan 0.000 0.550 48 E N 1.144 121.273 120.200 -0.119 0.000 2.106 48 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 48 E C 1.578 178.107 176.600 -0.118 0.000 0.984 48 E CA 1.009 57.292 56.400 -0.194 0.000 0.806 48 E CB 0.182 29.630 29.700 -0.420 0.000 0.750 48 E HN 0.543 nan 8.360 nan 0.000 0.458 49 K N 0.802 121.159 120.400 -0.071 0.000 2.026 49 K HA -0.218 4.101 4.320 -0.000 0.000 0.208 49 K C 2.047 178.635 176.600 -0.020 0.000 1.048 49 K CA 1.731 57.995 56.287 -0.039 0.000 0.929 49 K CB -0.146 32.341 32.500 -0.023 0.000 0.713 49 K HN -0.065 nan 8.250 nan 0.000 0.439 50 E N 1.027 121.213 120.200 -0.023 0.000 2.153 50 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 50 E C 1.754 178.401 176.600 0.079 0.000 0.988 50 E CA 1.802 58.221 56.400 0.032 0.000 0.811 50 E CB -0.313 29.384 29.700 -0.005 0.000 0.746 50 E HN 0.362 nan 8.360 nan 0.000 0.466 51 S N -0.424 115.295 115.700 0.032 0.000 2.469 51 S HA -0.107 4.363 4.470 -0.000 0.000 0.238 51 S C 1.739 176.377 174.600 0.063 0.000 0.998 51 S CA 0.722 58.960 58.200 0.063 0.000 0.957 51 S CB -0.229 62.980 63.200 0.014 0.000 0.764 51 S HN 0.283 nan 8.310 nan 0.000 0.514 52 R N 0.570 121.097 120.500 0.045 0.000 2.334 52 R HA 0.281 4.621 4.340 -0.000 0.000 0.216 52 R C 0.075 176.394 176.300 0.031 0.000 0.905 52 R CA 0.005 56.151 56.100 0.076 0.000 1.064 52 R CB 0.233 30.570 30.300 0.063 0.000 1.046 52 R HN 0.289 nan 8.270 nan 0.000 0.508 53 K N 1.858 122.246 120.400 -0.020 0.000 2.298 53 K HA 0.168 4.488 4.320 -0.000 0.000 0.280 53 K C -0.061 176.313 176.600 -0.377 0.000 1.032 53 K CA -0.043 56.132 56.287 -0.187 0.000 0.958 53 K CB 1.149 33.524 32.500 -0.208 0.000 0.978 53 K HN -0.014 nan 8.250 nan 0.000 0.472 54 R N 2.543 122.798 120.500 -0.408 0.000 2.297 54 R HA 0.286 4.626 4.340 -0.000 0.000 0.308 54 R C -0.728 175.266 176.300 -0.511 0.000 1.029 54 R CA -0.302 55.613 56.100 -0.308 0.000 0.929 54 R CB 0.565 30.791 30.300 -0.124 0.000 1.046 54 R HN 0.456 nan 8.270 nan 0.000 0.461 55 Y N -0.557 119.791 120.300 0.081 0.000 2.605 55 Y HA 0.210 4.759 4.550 -0.000 0.000 0.343 55 Y C 0.433 176.493 175.900 0.266 0.000 1.036 55 Y CA -0.973 57.211 58.100 0.139 0.000 1.065 55 Y CB 1.808 40.276 38.460 0.013 0.000 1.288 55 Y HN 0.476 nan 8.280 nan 0.000 0.481 56 S N 3.720 119.678 115.700 0.429 0.000 2.546 56 S HA 0.042 4.511 4.470 -0.000 0.000 0.290 56 S C -1.521 173.386 174.600 0.510 0.000 1.290 56 S CA -0.956 57.458 58.200 0.356 0.000 1.069 56 S CB 0.451 63.813 63.200 0.271 0.000 0.846 56 S HN 0.502 nan 8.310 nan 0.000 0.495 57 P HA -0.042 nan 4.420 nan 0.000 0.229 57 P C 0.397 177.770 177.300 0.121 0.000 1.160 57 P CA 0.644 63.739 63.100 -0.010 0.000 0.777 57 P CB -0.454 31.241 31.700 -0.008 0.000 0.814 58 N N -0.616 118.256 118.700 0.286 0.000 1.129 58 N HA -0.240 4.500 4.740 -0.000 0.000 0.117 58 N C 1.041 176.725 175.510 0.291 0.000 0.722 58 N CA 1.838 55.062 53.050 0.290 0.000 0.850 58 N CB -1.830 36.843 38.487 0.311 0.000 1.124 58 N HN -0.124 nan 8.380 nan 0.000 0.607 59 S N -0.556 115.264 115.700 0.199 0.000 2.555 59 S HA -0.067 4.403 4.470 -0.000 0.000 0.230 59 S C 1.800 176.354 174.600 -0.077 0.000 0.978 59 S CA 1.228 59.472 58.200 0.073 0.000 0.934 59 S CB -0.603 62.616 63.200 0.032 0.000 0.766 59 S HN 0.676 nan 8.310 nan 0.000 0.533 60 T N -1.305 113.205 114.554 -0.073 0.000 2.881 60 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 60 T C 1.539 176.126 174.700 -0.189 0.000 1.068 60 T CA 0.855 62.830 62.100 -0.208 0.000 1.131 60 T CB -0.607 68.040 68.868 -0.369 0.000 0.871 60 T HN 0.459 nan 8.240 nan 0.000 0.479 61 Y N 2.261 122.419 120.300 -0.237 0.000 2.497 61 Y HA 0.140 4.689 4.550 -0.000 0.000 0.292 61 Y C 2.132 177.707 175.900 -0.543 0.000 1.137 61 Y CA 0.420 58.343 58.100 -0.295 0.000 1.285 61 Y CB -0.329 37.940 38.460 -0.319 0.000 0.991 61 Y HN 0.187 nan 8.280 nan 0.000 0.556 62 K N -0.005 120.002 120.400 -0.656 0.000 2.211 62 K HA -0.201 4.119 4.320 -0.000 0.000 0.204 62 K C 1.866 177.961 176.600 -0.842 0.000 1.047 62 K CA 1.710 57.381 56.287 -1.027 0.000 0.935 62 K CB -0.280 31.397 32.500 -1.371 0.000 0.728 62 K HN 0.405 nan 8.250 nan 0.000 0.452 63 I N -0.072 120.071 120.570 -0.711 0.000 2.163 63 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 63 I C 1.853 177.374 176.117 -0.994 0.000 1.085 63 I CA 1.608 62.433 61.300 -0.792 0.000 1.347 63 I CB -0.325 37.075 38.000 -1.000 0.000 1.044 63 I HN 0.143 nan 8.210 nan 0.000 0.408 64 Y N 0.221 119.924 120.300 -0.995 0.000 2.286 64 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 64 Y C 2.369 177.334 175.900 -1.559 0.000 1.124 64 Y CA 0.764 58.039 58.100 -1.375 0.000 1.178 64 Y CB -0.433 37.145 38.460 -1.471 0.000 1.010 64 Y HN 0.024 nan 8.280 nan 0.000 0.536 65 L N -0.541 120.018 121.223 -1.106 0.000 2.042 65 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 65 L C 2.690 179.382 176.870 -0.298 0.000 1.076 65 L CA 1.206 55.685 54.840 -0.602 0.000 0.749 65 L CB -0.803 40.955 42.059 -0.501 0.000 0.893 65 L HN 0.265 nan 8.230 nan 0.000 0.432 66 A N -0.465 122.200 122.820 -0.257 0.000 1.877 66 A HA -0.292 4.028 4.320 -0.000 0.000 0.216 66 A C 2.242 179.709 177.584 -0.196 0.000 1.186 66 A CA 2.120 54.098 52.037 -0.098 0.000 0.620 66 A CB -0.534 18.443 19.000 -0.038 0.000 0.822 66 A HN 0.375 nan 8.150 nan 0.000 0.443 67 M N -1.136 118.220 119.600 -0.406 0.000 2.149 67 M HA -0.066 4.414 4.480 -0.000 0.000 0.261 67 M C 1.470 177.765 176.300 -0.009 0.000 1.064 67 M CA 1.618 56.698 55.300 -0.367 0.000 1.102 67 M CB -0.645 31.512 32.600 -0.738 0.000 1.369 67 M HN 0.318 nan 8.290 nan 0.000 0.408 68 F N -0.495 119.460 119.950 0.010 0.000 2.206 68 F HA 0.202 4.729 4.527 -0.000 0.000 0.298 68 F C 2.505 178.342 175.800 0.061 0.000 1.090 68 F CA 0.847 58.977 58.000 0.217 0.000 1.323 68 F CB -1.956 37.212 39.000 0.282 0.000 1.028 68 F HN 0.257 nan 8.300 nan 0.000 0.492 69 G N 0.337 109.227 108.800 0.150 0.000 2.442 69 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 69 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 69 G C 1.821 176.717 174.900 -0.007 0.000 1.141 69 G CA 0.828 45.944 45.100 0.027 0.000 0.763 69 G HN 0.332 nan 8.290 nan 0.000 0.554 70 L N 0.082 121.304 121.223 -0.002 0.000 2.072 70 L HA 0.043 4.383 4.340 -0.000 0.000 0.205 70 L C 2.454 179.246 176.870 -0.130 0.000 1.079 70 L CA 1.255 56.062 54.840 -0.056 0.000 0.752 70 L CB -0.323 41.714 42.059 -0.036 0.000 0.906 70 L HN 0.147 nan 8.230 nan 0.000 0.436 71 D N 0.148 120.584 120.400 0.061 0.000 2.219 71 D HA -0.153 4.487 4.640 -0.000 0.000 0.205 71 D C 2.100 178.369 176.300 -0.053 0.000 0.970 71 D CA 1.092 55.164 54.000 0.121 0.000 0.851 71 D CB 0.216 41.356 40.800 0.567 0.000 0.943 71 D HN 0.095 nan 8.370 nan 0.000 0.488 72 R N -1.186 119.271 120.500 -0.072 0.000 2.362 72 R HA 0.143 4.483 4.340 -0.000 0.000 0.227 72 R C 0.098 176.451 176.300 0.088 0.000 0.905 72 R CA 0.055 56.126 56.100 -0.048 0.000 1.067 72 R CB 0.101 30.274 30.300 -0.210 0.000 1.078 72 R HN 0.354 nan 8.270 nan 0.000 0.516 73 H N -1.112 117.962 119.070 0.007 0.000 2.992 73 H HA -0.178 4.378 4.556 -0.000 0.000 0.266 73 H C 1.081 176.402 175.328 -0.011 0.000 1.200 73 H CA 1.011 57.062 56.048 0.005 0.000 1.135 73 H CB -1.863 27.902 29.762 0.005 0.000 1.282 73 H HN 0.261 nan 8.280 nan 0.000 0.351 74 I N 0.751 121.344 120.570 0.038 0.000 2.315 74 I HA -0.115 4.055 4.170 -0.000 0.000 0.248 74 I C 1.705 177.811 176.117 -0.018 0.000 1.117 74 I CA 1.511 62.810 61.300 -0.002 0.000 1.404 74 I CB 0.139 38.115 38.000 -0.039 0.000 1.071 74 I HN 0.222 nan 8.210 nan 0.000 0.419 75 I N -1.530 119.026 120.570 -0.023 0.000 2.846 75 I HA 0.512 4.682 4.170 -0.000 0.000 0.307 75 I C -0.709 175.415 176.117 0.011 0.000 1.053 75 I CA -0.816 60.478 61.300 -0.010 0.000 1.050 75 I CB 1.939 39.925 38.000 -0.022 0.000 1.239 75 I HN 0.113 nan 8.210 nan 0.000 0.439 81 R N 1.112 121.663 120.500 0.086 0.000 2.738 81 R HA 0.762 5.102 4.340 -0.000 0.000 0.268 81 R C -0.102 176.288 176.300 0.149 0.000 1.062 81 R CA 0.521 56.690 56.100 0.114 0.000 1.158 81 R CB 0.486 30.840 30.300 0.090 0.000 1.046 81 R HN 0.619 nan 8.270 nan 0.000 0.493 85 N N 3.174 121.531 118.700 -0.572 0.000 2.314 85 N HA 0.021 4.761 4.740 -0.000 0.000 0.200 85 N C 0.221 175.339 175.510 -0.653 0.000 1.135 85 N CA 0.927 53.707 53.050 -0.450 0.000 0.835 85 N CB -0.601 37.705 38.487 -0.302 0.000 0.989 85 N HN 0.676 nan 8.380 nan 0.000 0.478 86 H N -1.732 116.274 119.070 -1.772 0.000 2.992 86 H HA -0.171 4.385 4.556 -0.000 0.000 0.266 86 H C -0.347 174.485 175.328 -0.827 0.000 1.200 86 H CA 1.213 56.207 56.048 -1.756 0.000 1.135 86 H CB -1.801 27.412 29.762 -0.915 0.000 1.282 86 H HN 0.476 nan 8.280 nan 0.000 0.351 87 K N 1.325 121.406 120.400 -0.532 0.000 2.322 87 K HA 0.096 4.416 4.320 -0.000 0.000 0.283 87 K C -0.105 176.510 176.600 0.025 0.000 1.042 87 K CA -0.518 55.621 56.287 -0.247 0.000 0.958 87 K CB 0.491 32.753 32.500 -0.397 0.000 0.984 87 K HN 0.399 nan 8.250 nan 0.000 0.473 88 H N 5.335 124.392 119.070 -0.021 0.000 2.846 88 H HA 0.079 4.635 4.556 -0.000 0.000 0.278 88 H C -1.117 174.221 175.328 0.017 0.000 1.117 88 H CA -0.169 55.969 56.048 0.150 0.000 1.406 88 H CB -0.003 29.831 29.762 0.119 0.000 1.445 88 H HN 0.505 nan 8.280 nan 0.000 0.469 89 Y N 5.847 126.109 120.300 -0.063 0.000 2.374 89 Y HA 0.164 4.714 4.550 -0.000 0.000 0.322 89 Y C -1.057 174.627 175.900 -0.361 0.000 1.275 89 Y CA -2.325 55.760 58.100 -0.025 0.000 1.307 89 Y CB 0.547 39.219 38.460 0.353 0.000 1.282 89 Y HN 0.552 nan 8.280 nan 0.000 0.509 90 P HA -0.080 nan 4.420 nan 0.000 0.237 90 P C -0.575 176.394 177.300 -0.552 0.000 1.178 90 P CA 1.031 63.931 63.100 -0.334 0.000 0.766 90 P CB 0.062 31.532 31.700 -0.383 0.000 0.876 91 F N 0.763 120.457 119.950 -0.427 0.000 2.385 91 F HA 0.213 4.740 4.527 -0.000 0.000 0.360 91 F C 1.582 177.216 175.800 -0.276 0.000 1.122 91 F CA -0.535 57.168 58.000 -0.495 0.000 1.090 91 F CB 0.820 39.160 39.000 -1.100 0.000 1.150 91 F HN -0.292 nan 8.300 nan 0.000 0.472 92 D N 2.618 123.014 120.400 -0.006 0.000 2.190 92 D HA -0.196 4.444 4.640 -0.000 0.000 0.200 92 D C 2.095 178.424 176.300 0.049 0.000 0.992 92 D CA 1.343 55.355 54.000 0.020 0.000 0.854 92 D CB 0.153 40.969 40.800 0.026 0.000 0.936 92 D HN 0.629 nan 8.370 nan 0.000 0.462 93 A N 0.048 122.926 122.820 0.096 0.000 2.067 93 A HA -0.141 4.178 4.320 -0.000 0.000 0.219 93 A C 1.573 179.308 177.584 0.251 0.000 1.158 93 A CA 0.586 52.704 52.037 0.135 0.000 0.661 93 A CB -0.681 18.408 19.000 0.148 0.000 0.801 93 A HN 0.225 nan 8.150 nan 0.000 0.452 94 W N 0.269 121.568 121.300 -0.003 0.000 2.770 94 W HA 0.159 4.819 4.660 -0.000 0.000 0.256 94 W C 0.182 176.710 176.519 0.015 0.000 1.291 94 W CA -0.307 57.069 57.345 0.051 0.000 1.396 94 W CB -0.566 28.946 29.460 0.086 0.000 1.114 94 W HN 0.230 nan 8.180 nan 0.000 0.637 95 N N 2.218 120.904 118.700 -0.023 0.000 3.259 95 N HA 0.048 4.788 4.740 -0.000 0.000 0.308 95 N C 0.085 174.691 175.510 -1.505 0.000 1.334 95 N CA 0.370 53.006 53.050 -0.690 0.000 1.202 95 N CB -0.455 37.928 38.487 -0.174 0.000 1.485 95 N HN 0.286 nan 8.380 nan 0.000 0.549 96 K N -1.384 118.203 120.400 -1.355 0.000 2.672 96 K HA 0.157 4.477 4.320 -0.000 0.000 0.295 96 K C -0.547 175.962 176.600 -0.152 0.000 1.042 96 K CA -0.835 55.003 56.287 -0.749 0.000 0.869 96 K CB 1.432 33.739 32.500 -0.321 0.000 1.541 96 K HN 0.058 nan 8.250 nan 0.000 0.396 97 E N 1.603 121.859 120.200 0.094 0.000 2.438 97 E HA -0.016 4.334 4.350 -0.000 0.000 0.261 97 E C -0.907 175.761 176.600 0.113 0.000 1.103 97 E CA 0.281 56.822 56.400 0.234 0.000 0.959 97 E CB 0.550 30.365 29.700 0.191 0.000 0.958 97 E HN 0.427 nan 8.360 nan 0.000 0.447 98 Q N 1.668 121.536 119.800 0.113 0.000 2.389 98 Q HA 0.280 4.620 4.340 -0.000 0.000 0.277 98 Q C -1.113 174.830 176.000 -0.096 0.000 1.082 98 Q CA -0.777 54.950 55.803 -0.126 0.000 0.810 98 Q CB 2.130 30.608 28.738 -0.434 0.000 1.374 98 Q HN 0.722 nan 8.270 nan 0.000 0.422 99 D N -0.223 120.052 120.400 -0.208 0.000 2.506 99 D HA 0.233 4.873 4.640 -0.000 0.000 0.254 99 D C 0.860 176.908 176.300 -0.419 0.000 1.089 99 D CA -0.864 53.039 54.000 -0.161 0.000 1.050 99 D CB 0.784 41.544 40.800 -0.066 0.000 1.221 99 D HN 0.322 nan 8.370 nan 0.000 0.589 100 L N 0.515 121.600 121.223 -0.231 0.000 2.021 100 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 100 L C 1.429 178.139 176.870 -0.266 0.000 1.074 100 L CA 2.065 56.748 54.840 -0.260 0.000 0.760 100 L CB -1.170 40.861 42.059 -0.047 0.000 0.889 100 L HN 0.384 nan 8.230 nan 0.000 0.433 101 N N -0.793 117.803 118.700 -0.173 0.000 2.084 101 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 101 N C 1.829 177.240 175.510 -0.164 0.000 1.030 101 N CA 2.151 55.125 53.050 -0.126 0.000 0.849 101 N CB -0.864 37.576 38.487 -0.079 0.000 1.012 101 N HN 0.659 nan 8.380 nan 0.000 0.423 102 T N -1.374 113.048 114.554 -0.221 0.000 2.857 102 T HA 0.126 4.476 4.350 -0.000 0.000 0.266 102 T C 2.050 176.567 174.700 -0.306 0.000 1.048 102 T CA 1.132 63.100 62.100 -0.220 0.000 1.139 102 T CB -0.414 68.333 68.868 -0.202 0.000 0.874 102 T HN 0.171 nan 8.240 nan 0.000 0.455 103 A N 1.426 123.925 122.820 -0.535 0.000 1.902 103 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 103 A C 2.375 179.846 177.584 -0.189 0.000 1.181 103 A CA 2.008 53.645 52.037 -0.666 0.000 0.623 103 A CB -0.804 17.233 19.000 -1.605 0.000 0.818 103 A HN 0.477 nan 8.150 nan 0.000 0.443 104 M N -0.561 118.981 119.600 -0.096 0.000 2.156 104 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 104 M C 2.216 178.480 176.300 -0.061 0.000 1.067 104 M CA 2.082 57.377 55.300 -0.009 0.000 1.131 104 M CB -0.516 32.074 32.600 -0.016 0.000 1.368 104 M HN 0.592 nan 8.290 nan 0.000 0.416 105 Q N -0.403 119.353 119.800 -0.072 0.000 2.084 105 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 105 Q C 0.708 176.686 176.000 -0.037 0.000 0.978 105 Q CA 1.446 57.220 55.803 -0.048 0.000 0.844 105 Q CB -0.016 28.690 28.738 -0.053 0.000 0.898 105 Q HN 0.536 nan 8.270 nan 0.000 0.426 106 N N -0.058 118.610 118.700 -0.053 0.000 2.235 106 N HA 0.016 4.756 4.740 -0.000 0.000 0.209 106 N C -0.519 174.994 175.510 0.006 0.000 1.122 106 N CA 0.205 53.254 53.050 -0.002 0.000 0.845 106 N CB 0.995 39.506 38.487 0.039 0.000 1.004 106 N HN 0.029 nan 8.380 nan 0.000 0.499 107 S N 0.616 116.276 115.700 -0.067 0.000 3.447 107 S HA -0.146 4.324 4.470 -0.000 0.000 0.371 107 S C -0.017 174.423 174.600 -0.266 0.000 0.951 107 S CA -0.089 58.053 58.200 -0.096 0.000 1.269 107 S CB -1.238 61.939 63.200 -0.039 0.000 0.919 107 S HN 0.126 nan 8.310 nan 0.000 0.516 108 V N 4.543 124.152 119.914 -0.508 0.000 2.364 108 V HA 0.106 4.226 4.120 -0.000 0.000 0.252 108 V C 1.612 177.127 176.094 -0.964 0.000 1.075 108 V CA -0.353 61.161 62.300 -1.309 0.000 1.033 108 V CB 0.794 31.888 31.823 -1.215 0.000 1.116 108 V HN 0.583 nan 8.190 nan 0.000 0.488 109 N N 5.156 123.206 118.700 -1.083 0.000 2.061 109 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 109 N C 1.828 177.239 175.510 -0.165 0.000 1.030 109 N CA 2.056 54.889 53.050 -0.362 0.000 0.856 109 N CB -0.180 38.189 38.487 -0.197 0.000 1.023 109 N HN 0.925 nan 8.380 nan 0.000 0.424 110 W N 0.255 121.359 121.300 -0.327 0.000 2.363 110 W HA -0.183 4.477 4.660 -0.000 0.000 0.296 110 W C 1.892 178.386 176.519 -0.041 0.000 1.212 110 W CA 0.315 57.605 57.345 -0.091 0.000 1.260 110 W CB -1.382 28.059 29.460 -0.032 0.000 1.131 110 W HN 0.064 nan 8.180 nan 0.000 0.530 111 Y N 1.241 121.059 120.300 -0.803 0.000 2.097 111 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 111 Y C 2.386 177.951 175.900 -0.559 0.000 1.152 111 Y CA 2.793 60.385 58.100 -0.847 0.000 1.136 111 Y CB -1.107 36.557 38.460 -1.327 0.000 0.975 111 Y HN -0.193 nan 8.280 nan 0.000 0.498 112 F N 0.390 120.285 119.950 -0.092 0.000 2.259 112 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 112 F C 2.227 178.015 175.800 -0.020 0.000 1.088 112 F CA 1.462 59.399 58.000 -0.106 0.000 1.358 112 F CB -0.536 38.392 39.000 -0.120 0.000 1.040 112 F HN 0.085 nan 8.300 nan 0.000 0.505 113 E N -0.005 120.349 120.200 0.257 0.000 2.110 113 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 113 E C 2.243 178.940 176.600 0.162 0.000 0.988 113 E CA 0.882 57.456 56.400 0.291 0.000 0.804 113 E CB -0.177 29.688 29.700 0.274 0.000 0.745 113 E HN 0.292 nan 8.360 nan 0.000 0.458 114 R N 0.747 121.301 120.500 0.090 0.000 2.092 114 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 114 R C 2.215 178.488 176.300 -0.045 0.000 1.119 114 R CA 0.935 57.058 56.100 0.038 0.000 0.970 114 R CB -0.083 30.249 30.300 0.053 0.000 0.864 114 R HN 0.156 nan 8.270 nan 0.000 0.440 115 I N -0.214 120.268 120.570 -0.147 0.000 2.179 115 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 115 I C 2.461 178.579 176.117 0.002 0.000 1.088 115 I CA 1.346 62.570 61.300 -0.127 0.000 1.357 115 I CB -0.354 37.529 38.000 -0.195 0.000 1.051 115 I HN 0.237 nan 8.210 nan 0.000 0.409 116 S N 0.474 116.201 115.700 0.046 0.000 2.382 116 S HA -0.207 4.263 4.470 -0.000 0.000 0.228 116 S C 1.608 176.285 174.600 0.128 0.000 1.027 116 S CA 1.555 59.819 58.200 0.108 0.000 0.991 116 S CB -0.303 62.990 63.200 0.155 0.000 0.823 116 S HN 0.363 nan 8.310 nan 0.000 0.469 117 D N 1.013 121.481 120.400 0.113 0.000 2.311 117 D HA -0.065 4.575 4.640 -0.000 0.000 0.212 117 D C 1.707 178.077 176.300 0.117 0.000 0.972 117 D CA 0.928 54.998 54.000 0.117 0.000 0.887 117 D CB -0.161 40.700 40.800 0.101 0.000 0.915 117 D HN 0.611 nan 8.370 nan 0.000 0.497 118 Q N -0.484 119.371 119.800 0.092 0.000 2.247 118 Q HA 0.123 4.463 4.340 -0.000 0.000 0.211 118 Q C -0.024 176.019 176.000 0.072 0.000 0.861 118 Q CA -0.096 55.748 55.803 0.067 0.000 0.949 118 Q CB 1.317 30.069 28.738 0.023 0.000 1.115 118 Q HN 0.154 nan 8.270 nan 0.000 0.507 119 I N 2.708 123.359 120.570 0.135 0.000 2.325 119 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 119 I C -2.312 173.960 176.117 0.259 0.000 1.019 119 I CA -2.954 58.438 61.300 0.153 0.000 1.302 119 I CB 0.201 38.356 38.000 0.259 0.000 1.401 119 I HN -0.200 nan 8.210 nan 0.000 0.485 120 P HA 0.129 nan 4.420 nan 0.000 0.271 120 P C 0.829 178.165 177.300 0.059 0.000 1.216 120 P CA -0.314 62.851 63.100 0.109 0.000 0.771 120 P CB 0.960 32.691 31.700 0.052 0.000 0.864 121 K N 3.822 124.092 120.400 -0.217 0.000 2.113 121 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 121 K C 1.487 177.928 176.600 -0.266 0.000 1.047 121 K CA 2.303 58.226 56.287 -0.607 0.000 0.928 121 K CB -0.270 31.691 32.500 -0.899 0.000 0.716 121 K HN 0.543 nan 8.250 nan 0.000 0.446 122 N N -0.921 117.695 118.700 -0.141 0.000 2.188 122 N HA -0.251 4.489 4.740 -0.000 0.000 0.184 122 N C 1.918 177.393 175.510 -0.060 0.000 1.018 122 N CA 1.217 54.211 53.050 -0.095 0.000 0.858 122 N CB -0.562 37.889 38.487 -0.061 0.000 0.989 122 N HN 0.305 nan 8.380 nan 0.000 0.426 123 Y N 1.145 121.372 120.300 -0.122 0.000 2.145 123 Y HA -0.107 4.443 4.550 -0.000 0.000 0.286 123 Y C 2.104 177.886 175.900 -0.195 0.000 1.145 123 Y CA 1.936 59.954 58.100 -0.136 0.000 1.148 123 Y CB -0.670 37.727 38.460 -0.105 0.000 0.981 123 Y HN 0.085 nan 8.280 nan 0.000 0.507 124 T N 0.854 115.385 114.554 -0.038 0.000 2.746 124 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 124 T C 2.126 176.713 174.700 -0.188 0.000 1.039 124 T CA 1.420 63.431 62.100 -0.147 0.000 1.142 124 T CB -0.787 68.187 68.868 0.177 0.000 0.866 124 T HN 0.506 nan 8.240 nan 0.000 0.444 125 A N 1.321 124.045 122.820 -0.160 0.000 1.908 125 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 125 A C 2.550 180.048 177.584 -0.143 0.000 1.181 125 A CA 2.124 54.079 52.037 -0.137 0.000 0.627 125 A CB -1.246 17.672 19.000 -0.136 0.000 0.818 125 A HN 0.471 nan 8.150 nan 0.000 0.445 126 T N -0.306 114.126 114.554 -0.204 0.000 2.821 126 T HA -0.116 4.233 4.350 -0.000 0.000 0.267 126 T C 2.120 176.690 174.700 -0.217 0.000 1.046 126 T CA 1.501 63.477 62.100 -0.207 0.000 1.139 126 T CB -0.187 68.530 68.868 -0.253 0.000 0.871 126 T HN 0.431 nan 8.240 nan 0.000 0.454 127 Q N 0.911 120.502 119.800 -0.348 0.000 2.049 127 Q HA 0.136 4.476 4.340 -0.000 0.000 0.198 127 Q C 2.508 178.519 176.000 0.018 0.000 0.971 127 Q CA 1.023 56.695 55.803 -0.219 0.000 0.833 127 Q CB -0.761 27.639 28.738 -0.564 0.000 0.896 127 Q HN 0.472 nan 8.270 nan 0.000 0.434 128 L N 0.589 121.816 121.223 0.007 0.000 2.131 128 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 128 L C 2.516 179.437 176.870 0.085 0.000 1.092 128 L CA 1.129 56.029 54.840 0.100 0.000 0.759 128 L CB -0.453 41.651 42.059 0.076 0.000 0.903 128 L HN 0.233 nan 8.230 nan 0.000 0.435 129 K N 0.370 120.783 120.400 0.023 0.000 2.025 129 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 129 K C 2.152 178.774 176.600 0.035 0.000 1.049 129 K CA 1.411 57.710 56.287 0.020 0.000 0.933 129 K CB 0.031 32.521 32.500 -0.016 0.000 0.714 129 K HN 0.305 nan 8.250 nan 0.000 0.438 130 Q N 0.167 119.988 119.800 0.035 0.000 2.167 130 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 130 Q C 1.935 177.990 176.000 0.092 0.000 0.970 130 Q CA 1.110 56.947 55.803 0.055 0.000 0.855 130 Q CB 0.105 28.878 28.738 0.060 0.000 0.911 130 Q HN 0.326 nan 8.270 nan 0.000 0.438 131 L N 0.420 121.723 121.223 0.134 0.000 2.554 131 L HA 0.010 4.350 4.340 -0.000 0.000 0.226 131 L C -0.107 176.821 176.870 0.097 0.000 1.137 131 L CA -0.152 54.782 54.840 0.158 0.000 0.863 131 L CB -0.052 42.156 42.059 0.249 0.000 0.985 131 L HN 0.276 nan 8.230 nan 0.000 0.451 132 N N -0.146 118.603 118.700 0.081 0.000 2.714 132 N HA -0.291 4.449 4.740 -0.000 0.000 0.253 132 N C -0.355 175.164 175.510 0.014 0.000 1.024 132 N CA 0.730 53.809 53.050 0.049 0.000 0.726 132 N CB -1.591 36.914 38.487 0.031 0.000 0.908 132 N HN 0.358 nan 8.380 nan 0.000 0.542 133 Y N 1.161 121.427 120.300 -0.056 0.000 2.616 133 Y HA 0.324 4.874 4.550 -0.000 0.000 0.350 133 Y C 1.618 177.464 175.900 -0.090 0.000 1.119 133 Y CA 1.002 59.033 58.100 -0.116 0.000 1.467 133 Y CB -0.258 38.127 38.460 -0.126 0.000 1.287 133 Y HN 0.504 nan 8.280 nan 0.000 0.504 134 G N 4.643 113.303 108.800 -0.234 0.000 2.614 134 G HA2 -0.496 3.464 3.960 -0.000 0.000 0.303 134 G HA3 -0.496 3.464 3.960 -0.000 0.000 0.303 134 G C 0.797 175.714 174.900 0.028 0.000 1.270 134 G CA 0.697 45.717 45.100 -0.133 0.000 0.988 134 G HN 0.888 nan 8.290 nan 0.000 0.551 135 N N 1.328 120.063 118.700 0.058 0.000 2.521 135 N HA 0.016 4.756 4.740 -0.000 0.000 0.188 135 N C 1.023 176.578 175.510 0.074 0.000 1.146 135 N CA 1.361 54.453 53.050 0.069 0.000 0.893 135 N CB -0.241 38.272 38.487 0.043 0.000 0.975 135 N HN 1.000 nan 8.380 nan 0.000 0.451 136 K N -0.962 119.503 120.400 0.109 0.000 3.020 136 K HA -0.285 4.035 4.320 -0.000 0.000 0.266 136 K C -0.716 175.900 176.600 0.027 0.000 1.067 136 K CA 0.817 57.154 56.287 0.083 0.000 0.780 136 K CB -2.406 30.132 32.500 0.063 0.000 1.220 136 K HN 0.566 nan 8.250 nan 0.000 0.483 137 N N 0.999 119.718 118.700 0.032 0.000 2.437 137 N HA 0.187 4.927 4.740 -0.000 0.000 0.243 137 N C 0.902 176.404 175.510 -0.014 0.000 1.041 137 N CA -0.304 52.750 53.050 0.006 0.000 0.940 137 N CB 0.452 38.951 38.487 0.019 0.000 1.133 137 N HN 0.147 nan 8.380 nan 0.000 0.506 138 L N 2.955 124.126 121.223 -0.086 0.000 2.509 138 L HA 0.230 4.570 4.340 -0.000 0.000 0.222 138 L C 1.712 178.565 176.870 -0.029 0.000 1.123 138 L CA 0.217 54.935 54.840 -0.204 0.000 0.856 138 L CB -0.857 41.043 42.059 -0.265 0.000 0.985 138 L HN 0.807 nan 8.230 nan 0.000 0.456 139 G N 0.573 109.381 108.800 0.013 0.000 2.634 139 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.309 139 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.309 139 G C 0.795 175.744 174.900 0.081 0.000 1.265 139 G CA 0.441 45.572 45.100 0.052 0.000 0.998 139 G HN 0.236 nan 8.290 nan 0.000 0.551 140 S N -0.338 115.429 115.700 0.111 0.000 2.607 140 S HA 0.187 4.657 4.470 -0.000 0.000 0.224 140 S C 0.742 175.485 174.600 0.239 0.000 0.969 140 S CA 1.257 59.537 58.200 0.132 0.000 0.927 140 S CB -0.328 62.930 63.200 0.097 0.000 0.772 140 S HN 1.280 nan 8.310 nan 0.000 0.533 141 Y N 1.349 121.710 120.300 0.102 0.000 3.477 141 Y HA -0.293 4.257 4.550 -0.000 0.000 0.216 141 Y C -0.511 175.581 175.900 0.320 0.000 1.296 141 Y CA 0.429 58.642 58.100 0.189 0.000 1.535 141 Y CB -1.498 37.002 38.460 0.068 0.000 1.482 141 Y HN 0.156 nan 8.280 nan 0.000 0.597 142 K N 0.290 120.810 120.400 0.200 0.000 2.613 142 K HA 0.454 4.774 4.320 -0.000 0.000 0.248 142 K C 0.359 176.878 176.600 -0.136 0.000 0.959 142 K CA -0.189 56.125 56.287 0.045 0.000 0.855 142 K CB 1.789 34.316 32.500 0.045 0.000 1.143 142 K HN 0.125 nan 8.250 nan 0.000 0.437 143 S N 1.579 117.008 115.700 -0.451 0.000 3.549 143 S HA -0.209 4.261 4.470 -0.000 0.000 0.366 143 S C 0.692 174.683 174.600 -1.015 0.000 1.012 143 S CA 1.135 58.604 58.200 -1.220 0.000 1.141 143 S CB -1.400 61.377 63.200 -0.706 0.000 0.910 143 S HN 0.722 nan 8.310 nan 0.000 0.471 144 Y N -1.149 118.869 120.300 -0.470 0.000 2.571 144 Y HA 0.210 4.760 4.550 -0.000 0.000 0.294 144 Y C 1.489 177.332 175.900 -0.094 0.000 1.141 144 Y CA 0.548 58.567 58.100 -0.135 0.000 1.308 144 Y CB -0.986 37.515 38.460 0.068 0.000 1.002 144 Y HN 0.719 nan 8.280 nan 0.000 0.551 145 W N -0.942 120.089 121.300 -0.449 0.000 3.197 145 W HA 0.413 5.073 4.660 -0.000 0.000 0.274 145 W C 0.017 176.461 176.519 -0.123 0.000 1.297 145 W CA -0.535 56.587 57.345 -0.373 0.000 1.662 145 W CB -0.005 29.068 29.460 -0.645 0.000 1.106 145 W HN -0.206 nan 8.180 nan 0.000 0.663 146 M N 3.092 122.380 119.600 -0.521 0.000 2.103 146 M HA 0.163 4.643 4.480 -0.000 0.000 0.350 146 M C 0.249 176.477 176.300 -0.120 0.000 1.100 146 M CA -0.596 54.523 55.300 -0.302 0.000 1.042 146 M CB 0.138 32.456 32.600 -0.469 0.000 1.368 146 M HN 0.082 nan 8.290 nan 0.000 0.404 147 E N 1.456 121.666 120.200 0.017 0.000 2.183 147 E HA -0.248 4.101 4.350 -0.000 0.000 0.196 147 E C -0.351 176.266 176.600 0.029 0.000 1.364 147 E CA 1.114 57.551 56.400 0.061 0.000 0.700 147 E CB -0.819 28.923 29.700 0.070 0.000 1.106 147 E HN 0.835 nan 8.360 nan 0.000 0.347 148 D N -1.808 118.610 120.400 0.029 0.000 4.137 148 D HA 0.241 4.881 4.640 -0.000 0.000 0.235 148 D C 1.233 177.570 176.300 0.062 0.000 1.592 148 D CA 0.665 54.681 54.000 0.028 0.000 1.092 148 D CB -0.266 40.527 40.800 -0.011 0.000 1.405 148 D HN -0.043 nan 8.370 nan 0.000 0.611 149 S N -0.251 115.499 115.700 0.084 0.000 2.377 149 S HA 0.059 4.529 4.470 -0.000 0.000 0.223 149 S C 0.921 175.576 174.600 0.092 0.000 1.030 149 S CA 0.099 58.347 58.200 0.081 0.000 0.970 149 S CB -0.222 63.028 63.200 0.083 0.000 0.830 149 S HN 0.332 nan 8.310 nan 0.000 0.473 150 L N 2.642 123.947 121.223 0.136 0.000 2.410 150 L HA 0.446 4.786 4.340 -0.000 0.000 0.273 150 L C -0.439 176.513 176.870 0.137 0.000 1.152 150 L CA 0.561 55.484 54.840 0.138 0.000 0.855 150 L CB 0.242 42.394 42.059 0.154 0.000 1.129 150 L HN 0.227 nan 8.230 nan 0.000 0.463 151 K N 5.850 126.327 120.400 0.128 0.000 2.502 151 K HA 0.656 4.976 4.320 -0.000 0.000 0.257 151 K C -1.520 175.106 176.600 0.042 0.000 0.938 151 K CA -0.664 55.687 56.287 0.107 0.000 0.819 151 K CB 2.579 35.114 32.500 0.058 0.000 1.333 151 K HN 0.603 nan 8.250 nan 0.000 0.434 152 I N 0.879 121.454 120.570 0.008 0.000 2.841 152 I HA 0.292 4.462 4.170 -0.000 0.000 0.298 152 I C -0.928 175.172 176.117 -0.029 0.000 1.304 152 I CA -0.398 60.800 61.300 -0.170 0.000 1.019 152 I CB 2.260 39.940 38.000 -0.533 0.000 1.282 152 I HN 0.842 nan 8.210 nan 0.000 0.432 153 S N 4.330 119.968 115.700 -0.104 0.000 2.672 153 S HA 0.283 4.753 4.470 -0.000 0.000 0.276 153 S C 0.729 175.395 174.600 0.111 0.000 1.207 153 S CA -0.479 57.739 58.200 0.031 0.000 1.002 153 S CB 1.501 64.683 63.200 -0.030 0.000 0.998 153 S HN 0.844 nan 8.310 nan 0.000 0.542 154 N N -0.415 118.445 118.700 0.265 0.000 2.120 154 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 154 N C 1.660 177.254 175.510 0.140 0.000 1.024 154 N CA 1.138 54.399 53.050 0.352 0.000 0.852 154 N CB -0.258 38.434 38.487 0.342 0.000 1.003 154 N HN 0.606 nan 8.380 nan 0.000 0.424 155 L N 1.934 123.182 121.223 0.041 0.000 2.017 155 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 155 L C 1.897 178.666 176.870 -0.168 0.000 1.073 155 L CA 1.715 56.534 54.840 -0.035 0.000 0.745 155 L CB -0.661 41.376 42.059 -0.035 0.000 0.894 155 L HN 0.144 nan 8.230 nan 0.000 0.432 156 E N -1.048 118.934 120.200 -0.363 0.000 2.118 156 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 156 E C 2.133 178.532 176.600 -0.335 0.000 0.992 156 E CA 1.138 57.228 56.400 -0.516 0.000 0.804 156 E CB -0.111 29.168 29.700 -0.702 0.000 0.741 156 E HN 0.592 nan 8.360 nan 0.000 0.458 157 Q N 0.166 119.817 119.800 -0.249 0.000 2.135 157 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 157 Q C 2.405 178.379 176.000 -0.043 0.000 0.981 157 Q CA 1.209 56.883 55.803 -0.215 0.000 0.856 157 Q CB -0.094 28.516 28.738 -0.213 0.000 0.902 157 Q HN 0.252 nan 8.270 nan 0.000 0.425 158 V N 0.882 120.810 119.914 0.022 0.000 2.323 158 V HA -0.222 3.898 4.120 -0.000 0.000 0.244 158 V C 2.318 178.420 176.094 0.012 0.000 1.041 158 V CA 1.283 63.651 62.300 0.113 0.000 1.025 158 V CB -0.506 31.450 31.823 0.222 0.000 0.656 158 V HN 0.233 nan 8.190 nan 0.000 0.451 159 I N -0.035 120.519 120.570 -0.027 0.000 2.127 159 I HA -0.233 3.937 4.170 -0.000 0.000 0.241 159 I C 2.391 178.422 176.117 -0.143 0.000 1.075 159 I CA 1.504 62.744 61.300 -0.101 0.000 1.334 159 I CB -0.513 37.406 38.000 -0.134 0.000 1.040 159 I HN 0.125 nan 8.210 nan 0.000 0.405 160 V N 0.368 120.212 119.914 -0.116 0.000 2.358 160 V HA -0.305 3.814 4.120 -0.000 0.000 0.246 160 V C 2.197 178.353 176.094 0.104 0.000 1.047 160 V CA 1.917 64.193 62.300 -0.039 0.000 1.035 160 V CB -0.673 31.077 31.823 -0.121 0.000 0.658 160 V HN 0.402 nan 8.190 nan 0.000 0.452 161 F N 0.679 120.576 119.950 -0.089 0.000 2.113 161 F HA -0.182 4.344 4.527 -0.000 0.000 0.297 161 F C 2.686 178.232 175.800 -0.423 0.000 1.103 161 F CA 1.679 59.601 58.000 -0.130 0.000 1.248 161 F CB -0.009 38.951 39.000 -0.066 0.000 0.999 161 F HN 0.016 nan 8.300 nan 0.000 0.475 162 K N 0.974 120.967 120.400 -0.679 0.000 2.009 162 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 162 K C 1.573 177.790 176.600 -0.637 0.000 1.049 162 K CA 1.739 57.252 56.287 -1.291 0.000 0.929 162 K CB -0.636 31.176 32.500 -1.146 0.000 0.714 162 K HN 0.273 nan 8.250 nan 0.000 0.440 163 N N 1.077 119.565 118.700 -0.353 0.000 2.166 163 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 163 N C 1.820 177.265 175.510 -0.109 0.000 1.019 163 N CA 1.396 54.334 53.050 -0.187 0.000 0.856 163 N CB -0.275 38.151 38.487 -0.101 0.000 0.993 163 N HN 0.349 nan 8.380 nan 0.000 0.426 164 M N -0.244 119.318 119.600 -0.063 0.000 2.086 164 M HA -0.082 4.398 4.480 -0.000 0.000 0.261 164 M C 1.441 177.682 176.300 -0.097 0.000 1.067 164 M CA 1.340 56.636 55.300 -0.007 0.000 1.116 164 M CB 0.103 32.719 32.600 0.028 0.000 1.348 164 M HN -0.041 nan 8.290 nan 0.000 0.407 165 M N 0.164 119.632 119.600 -0.220 0.000 2.288 165 M HA 0.090 4.570 4.480 -0.000 0.000 0.266 165 M C 0.738 176.914 176.300 -0.207 0.000 1.072 165 M CA 0.930 56.073 55.300 -0.262 0.000 1.132 165 M CB -0.898 31.436 32.600 -0.444 0.000 1.386 165 M HN 0.116 nan 8.290 nan 0.000 0.432 170 H N 2.601 121.601 119.070 -0.117 0.000 2.548 170 H HA 0.130 4.686 4.556 -0.000 0.000 0.268 170 H C -0.273 174.927 175.328 -0.214 0.000 0.975 170 H CA 0.210 56.148 56.048 -0.184 0.000 1.195 170 H CB 0.017 29.625 29.762 -0.257 0.000 1.397 170 H HN 0.266 nan 8.280 nan 0.000 0.572 171 F N 3.362 123.089 119.950 -0.372 0.000 2.538 171 F HA 0.055 4.582 4.527 -0.000 0.000 0.371 171 F C 1.244 177.008 175.800 -0.060 0.000 1.087 171 F CA -0.303 57.587 58.000 -0.183 0.000 1.250 171 F CB 0.809 39.690 39.000 -0.198 0.000 1.110 171 F HN 0.133 nan 8.300 nan 0.000 0.570 172 S N 2.672 118.470 115.700 0.164 0.000 2.617 172 S HA 0.195 4.665 4.470 -0.000 0.000 0.269 172 S C 1.109 175.747 174.600 0.064 0.000 1.292 172 S CA -0.864 57.393 58.200 0.094 0.000 1.010 172 S CB 1.514 64.767 63.200 0.089 0.000 0.944 172 S HN 0.802 nan 8.310 nan 0.000 0.536 173 K N 1.781 122.204 120.400 0.039 0.000 2.063 173 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 173 K C 2.083 178.691 176.600 0.013 0.000 1.048 173 K CA 1.842 58.139 56.287 0.016 0.000 0.928 173 K CB -0.321 32.185 32.500 0.011 0.000 0.713 173 K HN 0.810 nan 8.250 nan 0.000 0.442 174 K N -0.356 120.059 120.400 0.025 0.000 2.148 174 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 174 K C 2.033 178.640 176.600 0.013 0.000 1.050 174 K CA 1.183 57.482 56.287 0.021 0.000 0.942 174 K CB -0.203 32.316 32.500 0.032 0.000 0.724 174 K HN 0.138 nan 8.250 nan 0.000 0.446 175 A N 2.231 125.062 122.820 0.018 0.000 1.873 175 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 175 A C 1.992 179.558 177.584 -0.031 0.000 1.186 175 A CA 1.420 53.458 52.037 0.002 0.000 0.616 175 A CB -0.353 18.670 19.000 0.039 0.000 0.823 175 A HN 0.323 nan 8.150 nan 0.000 0.442 176 K N -0.129 120.252 120.400 -0.032 0.000 2.044 176 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 176 K C 1.787 178.354 176.600 -0.054 0.000 1.049 176 K CA 1.632 57.877 56.287 -0.069 0.000 0.927 176 K CB -0.288 32.167 32.500 -0.074 0.000 0.713 176 K HN 0.387 nan 8.250 nan 0.000 0.443 177 N N 0.977 119.660 118.700 -0.029 0.000 2.166 177 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 177 N C 1.792 177.305 175.510 0.005 0.000 1.019 177 N CA 1.115 54.158 53.050 -0.011 0.000 0.856 177 N CB -0.163 38.325 38.487 0.001 0.000 0.993 177 N HN 0.300 nan 8.380 nan 0.000 0.426 178 Q N -0.012 119.787 119.800 -0.001 0.000 2.119 178 Q HA -0.066 4.274 4.340 -0.000 0.000 0.201 178 Q C 1.973 177.972 176.000 -0.002 0.000 0.972 178 Q CA 0.758 56.563 55.803 0.002 0.000 0.847 178 Q CB -0.041 28.696 28.738 -0.003 0.000 0.903 178 Q HN 0.216 nan 8.270 nan 0.000 0.433 179 L N 0.193 121.401 121.223 -0.026 0.000 1.994 179 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 179 L C 2.170 179.052 176.870 0.019 0.000 1.071 179 L CA 2.046 56.862 54.840 -0.040 0.000 0.745 179 L CB -0.810 41.188 42.059 -0.101 0.000 0.892 179 L HN 0.072 nan 8.230 nan 0.000 0.431 180 S N -0.554 115.166 115.700 0.033 0.000 2.374 180 S HA -0.215 4.255 4.470 -0.000 0.000 0.227 180 S C 1.993 176.718 174.600 0.208 0.000 1.037 180 S CA 1.569 59.816 58.200 0.079 0.000 1.024 180 S CB -0.513 62.662 63.200 -0.043 0.000 0.861 180 S HN 0.597 nan 8.310 nan 0.000 0.456 181 S N 1.582 117.364 115.700 0.136 0.000 2.382 181 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 181 S C 2.272 176.924 174.600 0.087 0.000 1.027 181 S CA 1.313 59.590 58.200 0.128 0.000 0.991 181 S CB -0.414 62.826 63.200 0.066 0.000 0.823 181 S HN 0.793 nan 8.310 nan 0.000 0.469 182 S N 1.210 116.943 115.700 0.055 0.000 2.453 182 S HA 0.110 4.580 4.470 -0.000 0.000 0.231 182 S C 1.438 176.057 174.600 0.031 0.000 1.005 182 S CA 0.573 58.783 58.200 0.017 0.000 0.949 182 S CB -0.404 62.791 63.200 -0.009 0.000 0.774 182 S HN 0.453 nan 8.310 nan 0.000 0.510 183 L N 0.585 121.868 121.223 0.100 0.000 2.607 183 L HA 0.427 4.767 4.340 -0.000 0.000 0.228 183 L C 0.396 177.329 176.870 0.104 0.000 1.123 183 L CA -0.365 54.543 54.840 0.114 0.000 0.890 183 L CB -0.022 42.134 42.059 0.162 0.000 1.103 183 L HN 0.271 nan 8.230 nan 0.000 0.468 184 L N 0.592 121.839 121.223 0.040 0.000 2.477 184 L HA 0.041 4.381 4.340 -0.000 0.000 0.272 184 L C 0.730 177.497 176.870 -0.171 0.000 1.157 184 L CA 0.964 55.636 54.840 -0.280 0.000 0.889 184 L CB 0.525 42.425 42.059 -0.266 0.000 1.158 184 L HN 0.042 nan 8.230 nan 0.000 0.473 185 I N 2.931 123.394 120.570 -0.178 0.000 3.300 185 I HA 0.187 4.357 4.170 -0.000 0.000 0.279 185 I C 0.577 176.649 176.117 -0.076 0.000 1.172 185 I CA 0.073 61.340 61.300 -0.055 0.000 1.431 185 I CB 0.128 38.172 38.000 0.072 0.000 1.240 185 I HN 0.523 nan 8.210 nan 0.000 0.453 186 K N 1.341 121.679 120.400 -0.105 0.000 2.498 186 K HA 0.459 4.779 4.320 -0.000 0.000 0.254 186 K C -1.206 175.282 176.600 -0.186 0.000 0.933 186 K CA -0.672 55.559 56.287 -0.093 0.000 0.806 186 K CB 2.494 35.018 32.500 0.039 0.000 1.301 186 K HN -0.212 nan 8.250 nan 0.000 0.432 187 K N 2.931 123.191 120.400 -0.232 0.000 2.535 187 K HA 0.291 4.611 4.320 -0.000 0.000 0.250 187 K C -1.335 175.074 176.600 -0.317 0.000 0.948 187 K CA -0.566 55.556 56.287 -0.276 0.000 0.796 187 K CB 0.921 33.307 32.500 -0.189 0.000 1.216 187 K HN 0.762 nan 8.250 nan 0.000 0.432 188 N N 1.013 119.449 118.700 -0.440 0.000 3.343 188 N HA 0.105 4.845 4.740 -0.000 0.000 0.330 188 N C 0.411 175.775 175.510 -0.243 0.000 1.560 188 N CA -0.601 52.249 53.050 -0.334 0.000 0.752 188 N CB 0.301 38.551 38.487 -0.396 0.000 1.863 188 N HN 0.603 nan 8.380 nan 0.000 0.636 189 E N -0.802 119.299 120.200 -0.164 0.000 2.268 189 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 189 E C 0.542 177.102 176.600 -0.066 0.000 0.995 189 E CA 0.841 57.185 56.400 -0.093 0.000 0.836 189 E CB -0.077 29.587 29.700 -0.060 0.000 0.763 189 E HN 0.343 nan 8.360 nan 0.000 0.491 190 K N -0.001 120.353 120.400 -0.077 0.000 2.308 190 K HA 0.107 4.427 4.320 -0.000 0.000 0.197 190 K C 0.285 176.975 176.600 0.150 0.000 1.049 190 K CA 0.575 56.891 56.287 0.049 0.000 0.991 190 K CB 0.319 32.900 32.500 0.135 0.000 0.836 190 K HN 0.378 nan 8.250 nan 0.000 0.500 191 Y N -1.382 118.919 120.300 0.002 0.000 2.656 191 Y HA 0.561 5.111 4.550 -0.000 0.000 0.334 191 Y C -1.518 174.376 175.900 -0.010 0.000 1.179 191 Y CA -1.317 56.793 58.100 0.016 0.000 1.050 191 Y CB 1.090 39.563 38.460 0.022 0.000 1.308 191 Y HN -0.209 nan 8.280 nan 0.000 0.456 192 E N 2.151 122.493 120.200 0.236 0.000 2.191 192 E HA 0.478 4.828 4.350 -0.000 0.000 0.263 192 E C -1.935 174.730 176.600 0.108 0.000 0.881 192 E CA -0.989 55.443 56.400 0.053 0.000 0.757 192 E CB 2.826 32.544 29.700 0.028 0.000 1.147 192 E HN 0.619 nan 8.360 nan 0.000 0.414 193 L N 3.827 125.049 121.223 -0.002 0.000 2.313 193 L HA 0.468 4.808 4.340 -0.000 0.000 0.283 193 L C -1.816 174.895 176.870 -0.265 0.000 1.013 193 L CA -0.342 54.532 54.840 0.057 0.000 0.816 193 L CB 0.431 42.635 42.059 0.242 0.000 1.236 193 L HN 0.427 nan 8.230 nan 0.000 0.419 194 Y N 3.609 123.814 120.300 -0.160 0.000 2.468 194 Y HA 0.906 5.456 4.550 -0.000 0.000 0.342 194 Y C 0.716 176.524 175.900 -0.153 0.000 1.021 194 Y CA -0.149 57.787 58.100 -0.273 0.000 1.079 194 Y CB 2.462 40.426 38.460 -0.826 0.000 1.226 194 Y HN 0.823 nan 8.280 nan 0.000 0.460 195 G N 1.543 110.368 108.800 0.043 0.000 2.322 195 G HA2 0.470 4.430 3.960 -0.000 0.000 0.295 195 G HA3 0.470 4.430 3.960 -0.000 0.000 0.295 195 G C -2.379 172.448 174.900 -0.121 0.000 1.369 195 G CA -1.048 43.902 45.100 -0.249 0.000 0.821 195 G HN 0.434 nan 8.290 nan 0.000 0.536 196 K N 0.185 120.408 120.400 -0.295 0.000 2.535 196 K HA 0.701 5.021 4.320 -0.000 0.000 0.251 196 K C 0.217 176.875 176.600 0.097 0.000 0.942 196 K CA -0.106 56.143 56.287 -0.064 0.000 0.798 196 K CB 1.555 33.930 32.500 -0.208 0.000 1.267 196 K HN 1.001 nan 8.250 nan 0.000 0.434 197 T N -0.127 114.589 114.554 0.269 0.000 2.882 197 T HA 0.792 5.141 4.350 -0.000 0.000 0.287 197 T C 0.366 175.182 174.700 0.194 0.000 1.014 197 T CA -0.482 61.805 62.100 0.311 0.000 1.049 197 T CB 1.427 70.431 68.868 0.226 0.000 1.001 197 T HN 0.617 nan 8.240 nan 0.000 0.525 198 G N 0.174 109.141 108.800 0.279 0.000 2.746 198 G HA2 0.577 4.537 3.960 -0.000 0.000 0.297 198 G HA3 0.577 4.537 3.960 -0.000 0.000 0.297 198 G C -1.223 173.857 174.900 0.299 0.000 1.426 198 G CA -0.776 44.505 45.100 0.302 0.000 0.989 198 G HN 0.845 nan 8.290 nan 0.000 0.520 199 T N 0.289 114.983 114.554 0.234 0.000 2.971 199 T HA 0.679 5.029 4.350 -0.000 0.000 0.304 199 T C 0.069 174.895 174.700 0.210 0.000 1.038 199 T CA -0.376 61.827 62.100 0.172 0.000 1.007 199 T CB 1.927 70.876 68.868 0.134 0.000 1.055 199 T HN 0.930 nan 8.240 nan 0.000 0.451 200 G N 2.152 111.067 108.800 0.191 0.000 2.416 200 G HA2 0.714 4.674 3.960 -0.000 0.000 0.324 200 G HA3 0.714 4.674 3.960 -0.000 0.000 0.324 200 G C -0.833 174.179 174.900 0.187 0.000 1.194 200 G CA -0.553 44.656 45.100 0.182 0.000 0.922 200 G HN 0.743 nan 8.290 nan 0.000 0.467 201 I N 2.297 122.965 120.570 0.162 0.000 2.389 201 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 201 I C -0.602 175.565 176.117 0.083 0.000 0.999 201 I CA -0.865 60.510 61.300 0.126 0.000 1.129 201 I CB 2.241 40.306 38.000 0.108 0.000 1.288 201 I HN 0.044 nan 8.210 nan 0.000 0.444 202 V N 6.007 125.960 119.914 0.064 0.000 2.409 202 V HA 0.307 4.427 4.120 -0.000 0.000 0.291 202 V C 0.329 176.440 176.094 0.028 0.000 1.020 202 V CA -0.596 61.734 62.300 0.050 0.000 0.848 202 V CB 1.335 33.192 31.823 0.057 0.000 0.990 202 V HN 0.914 nan 8.190 nan 0.000 0.430 203 N N 3.848 122.561 118.700 0.022 0.000 2.740 203 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 203 N C 1.067 176.572 175.510 -0.008 0.000 1.062 203 N CA 1.800 54.856 53.050 0.010 0.000 0.704 203 N CB -0.943 37.551 38.487 0.012 0.000 0.968 203 N HN 1.492 nan 8.380 nan 0.000 0.547 204 G N -2.188 106.601 108.800 -0.017 0.000 2.225 204 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 204 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 204 G C -0.102 174.735 174.900 -0.105 0.000 0.988 204 G CA 0.818 45.888 45.100 -0.051 0.000 0.625 204 G HN 0.408 nan 8.290 nan 0.000 0.527 205 K N 0.173 120.527 120.400 -0.076 0.000 2.207 205 K HA 0.522 4.842 4.320 -0.000 0.000 0.255 205 K C -0.074 176.502 176.600 -0.040 0.000 0.941 205 K CA -1.103 55.124 56.287 -0.101 0.000 0.825 205 K CB 0.882 33.362 32.500 -0.033 0.000 1.119 205 K HN 0.284 nan 8.250 nan 0.000 0.430 206 Y N 2.267 122.571 120.300 0.006 0.000 2.717 206 Y HA -0.103 4.447 4.550 -0.000 0.000 0.330 206 Y C 1.648 177.535 175.900 -0.022 0.000 1.217 206 Y CA 0.132 58.229 58.100 -0.005 0.000 1.506 206 Y CB 0.372 38.821 38.460 -0.019 0.000 1.268 206 Y HN 0.621 nan 8.280 nan 0.000 0.561 207 N N 2.024 120.805 118.700 0.135 0.000 2.217 207 N HA 0.018 4.758 4.740 -0.000 0.000 0.239 207 N C -1.197 174.281 175.510 -0.053 0.000 1.330 207 N CA -0.111 52.960 53.050 0.035 0.000 0.838 207 N CB 0.367 38.883 38.487 0.048 0.000 1.287 207 N HN 0.623 nan 8.380 nan 0.000 0.498 208 N N -0.039 118.610 118.700 -0.086 0.000 3.261 208 N HA 0.286 5.026 4.740 -0.000 0.000 0.227 208 N C -1.530 173.849 175.510 -0.218 0.000 1.338 208 N CA -0.145 52.790 53.050 -0.191 0.000 0.833 208 N CB 0.920 39.421 38.487 0.023 0.000 1.606 208 N HN 0.254 nan 8.380 nan 0.000 0.649 209 G N 1.282 109.812 108.800 -0.451 0.000 2.416 209 G HA2 0.690 4.650 3.960 -0.000 0.000 0.329 209 G HA3 0.690 4.650 3.960 -0.000 0.000 0.329 209 G C -1.341 173.392 174.900 -0.279 0.000 1.173 209 G CA -0.467 44.466 45.100 -0.278 0.000 0.929 209 G HN 0.313 nan 8.290 nan 0.000 0.475 210 W N 0.480 121.843 121.300 0.106 0.000 3.032 210 W HA 0.642 5.302 4.660 -0.000 0.000 0.335 210 W C -1.400 175.276 176.519 0.263 0.000 1.154 210 W CA -0.886 56.580 57.345 0.202 0.000 1.204 210 W CB 2.796 32.368 29.460 0.187 0.000 1.416 210 W HN 0.418 nan 8.180 nan 0.000 0.521 211 F N 3.187 123.392 119.950 0.424 0.000 2.585 211 F HA 0.717 5.244 4.527 -0.000 0.000 0.319 211 F C -1.583 174.399 175.800 0.303 0.000 1.165 211 F CA -1.222 56.959 58.000 0.302 0.000 0.949 211 F CB 0.954 40.114 39.000 0.268 0.000 1.218 211 F HN 0.001 nan 8.300 nan 0.000 0.453 212 V N 5.748 125.417 119.914 -0.409 0.000 2.487 212 V HA 0.966 5.086 4.120 -0.000 0.000 0.298 212 V C -0.006 175.652 176.094 -0.727 0.000 1.028 212 V CA -0.046 61.994 62.300 -0.433 0.000 0.860 212 V CB 1.069 32.706 31.823 -0.310 0.000 0.991 212 V HN 1.068 nan 8.190 nan 0.000 0.427 213 G N 3.381 111.659 108.800 -0.870 0.000 2.570 213 G HA2 0.719 4.679 3.960 -0.000 0.000 0.310 213 G HA3 0.719 4.679 3.960 -0.000 0.000 0.310 213 G C -1.821 172.712 174.900 -0.611 0.000 1.266 213 G CA -0.281 44.410 45.100 -0.682 0.000 0.825 213 G HN 1.012 nan 8.290 nan 0.000 0.483 214 Y N -2.327 117.774 120.300 -0.333 0.000 2.638 214 Y HA 0.809 5.359 4.550 -0.000 0.000 0.335 214 Y C -1.486 174.584 175.900 0.284 0.000 1.155 214 Y CA -1.616 56.364 58.100 -0.201 0.000 1.046 214 Y CB 1.792 39.702 38.460 -0.918 0.000 1.303 214 Y HN 1.026 nan 8.280 nan 0.000 0.460 215 V N 3.754 123.914 119.914 0.411 0.000 2.686 215 V HA 0.643 4.763 4.120 -0.000 0.000 0.306 215 V C -1.510 174.801 176.094 0.362 0.000 1.065 215 V CA -0.949 61.564 62.300 0.356 0.000 0.894 215 V CB 1.650 33.624 31.823 0.250 0.000 1.004 215 V HN 0.804 nan 8.190 nan 0.000 0.424 216 I N 6.805 127.580 120.570 0.342 0.000 2.330 216 I HA 0.488 4.658 4.170 -0.000 0.000 0.289 216 I C 0.647 176.914 176.117 0.250 0.000 1.001 216 I CA -0.129 61.333 61.300 0.269 0.000 1.193 216 I CB 1.949 40.106 38.000 0.262 0.000 1.345 216 I HN 0.856 nan 8.210 nan 0.000 0.461 217 T N 1.374 116.063 114.554 0.225 0.000 2.889 217 T HA 0.192 4.542 4.350 -0.000 0.000 0.278 217 T C 1.142 175.895 174.700 0.088 0.000 0.995 217 T CA -0.770 61.450 62.100 0.200 0.000 0.966 217 T CB 1.151 70.172 68.868 0.254 0.000 1.237 217 T HN 0.668 nan 8.240 nan 0.000 0.591 218 N N -0.148 118.563 118.700 0.018 0.000 2.453 218 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 218 N C 0.830 176.109 175.510 -0.384 0.000 1.041 218 N CA 1.221 54.157 53.050 -0.189 0.000 0.900 218 N CB -0.347 37.980 38.487 -0.266 0.000 0.961 218 N HN 0.813 nan 8.380 nan 0.000 0.443 219 H N -1.796 117.315 119.070 0.069 0.000 3.058 219 H HA 0.339 4.895 4.556 -0.000 0.000 0.266 219 H C -0.790 174.539 175.328 0.002 0.000 1.135 219 H CA -0.383 55.690 56.048 0.042 0.000 1.174 219 H CB 0.830 30.625 29.762 0.054 0.000 1.581 219 H HN 0.161 nan 8.280 nan 0.000 0.553 220 D N -0.337 120.099 120.400 0.060 0.000 2.764 220 D HA 0.146 4.786 4.640 -0.000 0.000 0.293 220 D C -1.493 174.707 176.300 -0.167 0.000 1.287 220 D CA -0.733 53.187 54.000 -0.133 0.000 0.768 220 D CB 1.437 42.036 40.800 -0.334 0.000 1.288 220 D HN 0.012 nan 8.370 nan 0.000 0.426 221 K N 1.504 121.715 120.400 -0.315 0.000 2.397 221 K HA 0.544 4.864 4.320 -0.000 0.000 0.253 221 K C -1.517 174.889 176.600 -0.323 0.000 0.932 221 K CA -0.575 55.605 56.287 -0.179 0.000 0.795 221 K CB 1.096 33.537 32.500 -0.099 0.000 1.159 221 K HN 0.380 nan 8.250 nan 0.000 0.424 222 Y N 2.279 122.611 120.300 0.053 0.000 2.376 222 Y HA 0.343 4.893 4.550 -0.000 0.000 0.340 222 Y C -0.827 175.147 175.900 0.124 0.000 0.965 222 Y CA -0.857 57.325 58.100 0.137 0.000 1.078 222 Y CB 1.363 39.922 38.460 0.164 0.000 1.193 222 Y HN 0.427 nan 8.280 nan 0.000 0.452 223 Y N 3.652 124.189 120.300 0.395 0.000 2.352 223 Y HA 0.579 5.129 4.550 -0.000 0.000 0.326 223 Y C -0.345 175.768 175.900 0.355 0.000 1.166 223 Y CA -0.930 57.328 58.100 0.264 0.000 1.182 223 Y CB 1.192 39.707 38.460 0.092 0.000 1.216 223 Y HN 0.517 nan 8.280 nan 0.000 0.474 224 F N -0.401 119.750 119.950 0.335 0.000 2.713 224 F HA 0.942 5.468 4.527 -0.000 0.000 0.311 224 F C -1.600 174.306 175.800 0.176 0.000 1.141 224 F CA -1.659 56.449 58.000 0.179 0.000 0.939 224 F CB 1.123 40.238 39.000 0.192 0.000 1.325 224 F HN 0.540 nan 8.300 nan 0.000 0.453 225 A N 0.973 123.978 122.820 0.308 0.000 2.540 225 A HA 0.722 5.042 4.320 -0.000 0.000 0.297 225 A C -1.432 176.454 177.584 0.504 0.000 1.056 225 A CA -0.683 51.568 52.037 0.356 0.000 0.700 225 A CB 1.476 20.633 19.000 0.262 0.000 1.280 225 A HN 0.885 nan 8.150 nan 0.000 0.398 226 T N 2.383 117.321 114.554 0.639 0.000 2.797 226 T HA 0.538 4.888 4.350 -0.000 0.000 0.279 226 T C -0.713 174.274 174.700 0.479 0.000 0.991 226 T CA -0.158 62.306 62.100 0.606 0.000 0.979 226 T CB 0.647 69.844 68.868 0.549 0.000 0.943 226 T HN 0.636 nan 8.240 nan 0.000 0.444 227 H N 3.501 122.690 119.070 0.199 0.000 2.495 227 H HA 0.576 5.132 4.556 -0.000 0.000 0.348 227 H C -1.394 173.844 175.328 -0.149 0.000 1.113 227 H CA -0.792 55.112 56.048 -0.239 0.000 1.195 227 H CB 0.990 30.405 29.762 -0.579 0.000 1.521 227 H HN 0.424 nan 8.280 nan 0.000 0.509 228 L N 3.699 124.396 121.223 -0.876 0.000 2.346 228 L HA 0.206 4.546 4.340 -0.000 0.000 0.276 228 L C 0.944 177.266 176.870 -0.914 0.000 1.006 228 L CA -0.426 54.050 54.840 -0.606 0.000 0.817 228 L CB 2.167 44.015 42.059 -0.352 0.000 1.272 228 L HN 0.674 nan 8.230 nan 0.000 0.421 229 S N -0.827 114.552 115.700 -0.535 0.000 2.575 229 S HA 0.283 4.753 4.470 -0.000 0.000 0.230 229 S C -0.037 174.461 174.600 -0.170 0.000 1.062 229 S CA -0.354 57.602 58.200 -0.406 0.000 0.913 229 S CB 0.327 63.360 63.200 -0.278 0.000 0.837 229 S HN 0.678 nan 8.310 nan 0.000 0.487 230 D N -0.718 119.620 120.400 -0.103 0.000 2.581 230 D HA 0.699 5.339 4.640 -0.000 0.000 0.232 230 D C 0.604 176.895 176.300 -0.015 0.000 1.143 230 D CA 0.036 54.017 54.000 -0.031 0.000 0.881 230 D CB 1.545 42.347 40.800 0.003 0.000 1.500 230 D HN 0.302 nan 8.370 nan 0.000 0.458 231 G N 0.919 109.723 108.800 0.006 0.000 3.298 231 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 231 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 231 G C -0.196 174.717 174.900 0.021 0.000 1.681 231 G CA 0.099 45.207 45.100 0.013 0.000 1.094 231 G HN 0.646 nan 8.290 nan 0.000 0.575 232 K N 2.618 123.016 120.400 -0.004 0.000 2.877 232 K HA 0.476 4.796 4.320 -0.000 0.000 0.176 232 K C -2.517 174.024 176.600 -0.099 0.000 1.075 232 K CA -1.367 54.930 56.287 0.017 0.000 0.939 232 K CB 1.472 33.977 32.500 0.008 0.000 1.237 232 K HN 0.264 nan 8.250 nan 0.000 0.607 233 P HA 0.037 nan 4.420 nan 0.000 0.225 233 P C -0.691 176.416 177.300 -0.322 0.000 1.813 233 P CA -0.101 62.870 63.100 -0.215 0.000 1.013 233 P CB 0.128 31.711 31.700 -0.194 0.000 1.961 234 S N -0.620 114.777 115.700 -0.506 0.000 2.690 234 S HA 0.554 5.024 4.470 -0.000 0.000 0.291 234 S C 1.710 176.129 174.600 -0.303 0.000 1.138 234 S CA -0.210 57.593 58.200 -0.660 0.000 1.013 234 S CB 1.274 63.781 63.200 -1.156 0.000 1.053 234 S HN 0.164 nan 8.310 nan 0.000 0.539 235 G N 0.916 109.618 108.800 -0.163 0.000 2.418 235 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 235 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 235 G C 1.232 176.101 174.900 -0.053 0.000 1.158 235 G CA 0.993 46.097 45.100 0.006 0.000 0.771 235 G HN 0.807 nan 8.290 nan 0.000 0.545 236 K N 0.357 120.682 120.400 -0.125 0.000 2.044 236 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 236 K C 2.325 178.817 176.600 -0.180 0.000 1.049 236 K CA 1.707 57.906 56.287 -0.146 0.000 0.927 236 K CB -0.229 32.196 32.500 -0.124 0.000 0.713 236 K HN 0.248 nan 8.250 nan 0.000 0.443 237 N N -0.042 118.538 118.700 -0.200 0.000 2.188 237 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 237 N C 1.399 176.794 175.510 -0.192 0.000 1.018 237 N CA 1.318 54.249 53.050 -0.198 0.000 0.858 237 N CB -0.217 38.143 38.487 -0.213 0.000 0.989 237 N HN 0.349 nan 8.380 nan 0.000 0.426 238 A N 0.326 123.062 122.820 -0.140 0.000 1.969 238 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 238 A C 2.119 179.703 177.584 -0.001 0.000 1.169 238 A CA 1.501 53.516 52.037 -0.037 0.000 0.635 238 A CB -0.565 18.495 19.000 0.100 0.000 0.810 238 A HN 0.510 nan 8.150 nan 0.000 0.445 239 E N -0.104 119.986 120.200 -0.184 0.000 2.047 239 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 239 E C 1.927 178.299 176.600 -0.380 0.000 0.987 239 E CA 0.921 56.949 56.400 -0.620 0.000 0.799 239 E CB -0.193 28.923 29.700 -0.974 0.000 0.752 239 E HN 0.620 nan 8.360 nan 0.000 0.449 240 L N 0.608 121.666 121.223 -0.275 0.000 2.017 240 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 240 L C 2.567 179.313 176.870 -0.207 0.000 1.073 240 L CA 1.040 55.748 54.840 -0.220 0.000 0.745 240 L CB -0.357 41.592 42.059 -0.184 0.000 0.894 240 L HN 0.251 nan 8.230 nan 0.000 0.432 241 I N -0.867 119.572 120.570 -0.218 0.000 2.226 241 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 241 I C 2.625 178.615 176.117 -0.212 0.000 1.100 241 I CA 1.123 62.265 61.300 -0.263 0.000 1.374 241 I CB -0.203 37.541 38.000 -0.427 0.000 1.057 241 I HN 0.176 nan 8.210 nan 0.000 0.413 242 S N 0.342 115.999 115.700 -0.072 0.000 2.353 242 S HA -0.237 4.232 4.470 -0.000 0.000 0.222 242 S C 1.880 176.366 174.600 -0.190 0.000 1.035 242 S CA 1.550 59.760 58.200 0.016 0.000 1.025 242 S CB -0.356 63.086 63.200 0.403 0.000 0.902 242 S HN 0.475 nan 8.310 nan 0.000 0.440 243 E N 0.818 120.909 120.200 -0.183 0.000 2.110 243 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 243 E C 2.126 178.586 176.600 -0.234 0.000 0.988 243 E CA 0.903 57.171 56.400 -0.220 0.000 0.804 243 E CB -0.083 29.508 29.700 -0.180 0.000 0.745 243 E HN 0.380 nan 8.360 nan 0.000 0.458 244 K N 0.822 121.091 120.400 -0.219 0.000 2.057 244 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 244 K C 2.015 178.464 176.600 -0.251 0.000 1.049 244 K CA 1.026 57.188 56.287 -0.208 0.000 0.931 244 K CB 0.004 32.393 32.500 -0.186 0.000 0.714 244 K HN 0.059 nan 8.250 nan 0.000 0.440 245 I N 0.849 121.218 120.570 -0.335 0.000 2.252 245 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 245 I C 2.057 177.936 176.117 -0.397 0.000 1.102 245 I CA 1.019 62.058 61.300 -0.436 0.000 1.385 245 I CB -0.167 37.349 38.000 -0.806 0.000 1.064 245 I HN 0.162 nan 8.210 nan 0.000 0.414 246 L N 0.610 121.596 121.223 -0.395 0.000 2.046 246 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 246 L C 2.635 179.309 176.870 -0.328 0.000 1.077 246 L CA 1.406 56.021 54.840 -0.376 0.000 0.747 246 L CB -0.575 41.212 42.059 -0.454 0.000 0.896 246 L HN 0.219 nan 8.230 nan 0.000 0.432 247 K N 0.233 120.463 120.400 -0.283 0.000 2.026 247 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 247 K C 2.169 178.662 176.600 -0.178 0.000 1.048 247 K CA 1.509 57.667 56.287 -0.215 0.000 0.929 247 K CB -0.090 32.308 32.500 -0.169 0.000 0.713 247 K HN 0.200 nan 8.250 nan 0.000 0.439 248 E N 0.599 120.690 120.200 -0.182 0.000 2.110 248 E HA -0.191 4.158 4.350 -0.000 0.000 0.193 248 E C 1.679 178.191 176.600 -0.146 0.000 0.988 248 E CA 1.264 57.574 56.400 -0.150 0.000 0.804 248 E CB -0.007 29.598 29.700 -0.158 0.000 0.745 248 E HN 0.437 nan 8.360 nan 0.000 0.458 249 M N -1.115 118.374 119.600 -0.185 0.000 2.595 249 M HA 0.072 4.552 4.480 -0.000 0.000 0.248 249 M C 1.301 177.496 176.300 -0.174 0.000 1.119 249 M CA 0.848 56.041 55.300 -0.179 0.000 1.079 249 M CB 0.613 33.078 32.600 -0.226 0.000 1.472 249 M HN 0.313 nan 8.290 nan 0.000 0.501 250 G N -0.328 108.372 108.800 -0.168 0.000 2.175 250 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 250 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 250 G C 0.635 175.440 174.900 -0.159 0.000 0.982 250 G CA 0.293 45.314 45.100 -0.131 0.000 0.641 250 G HN 0.301 nan 8.290 nan 0.000 0.527 251 V N 0.374 120.122 119.914 -0.276 0.000 2.379 251 V HA 0.213 4.333 4.120 -0.000 0.000 0.245 251 V C 1.923 177.843 176.094 -0.290 0.000 1.044 251 V CA 1.927 64.011 62.300 -0.360 0.000 1.036 251 V CB -0.284 31.149 31.823 -0.651 0.000 0.664 251 V HN 0.442 nan 8.190 nan 0.000 0.453 252 L N 0.000 121.009 121.223 -0.357 0.000 2.949 252 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 252 L CA 0.000 54.554 54.840 -0.476 0.000 0.813 252 L CB 0.000 41.630 42.059 -0.715 0.000 0.961 252 L HN 0.000 nan 8.230 nan 0.000 0.502