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 3erp_1_B DATA FIRST_RESID 2 DATA SEQUENCE IYQPDENRYH TMEYRRCGRS GVKLPAISLG LWHNFGDTTR VENSRALLQR DATA SEQUENCE AFDLGITHFD LANNYGPPPG SAECNFGRIL QEDFLPWRDE LIISTKAGYT DATA SEQUENCE MWDGPYGDWG SRKYLIASLD QSLKRMGLEY VDIFYHHRPD PETPLKETMK DATA SEQUENCE ALDHLVRHGK ALYVGISNYP ADLARQAIDI LEDLGTPCLI HQPKYSLFER DATA SEQUENCE WVEDGLLALL QEKGVGSIAF SPLAGGQLTD RYXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXDKLE KVRRLNELAA RRGQKLSQMA LAWVLRNDNV TSVLIGASKP DATA SEQUENCE SQIEDAVGML ANRRFSAAEC AEIDAILEGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.170 176.117 0.088 0.000 1.063 2 I CA 0.000 61.344 61.300 0.074 0.000 1.566 2 I CB 0.000 38.038 38.000 0.063 0.000 1.214 3 Y N 5.790 126.063 120.300 -0.044 0.000 2.359 3 Y HA 0.575 5.125 4.550 -0.000 0.000 0.330 3 Y C 0.009 175.834 175.900 -0.126 0.000 1.143 3 Y CA 0.116 58.146 58.100 -0.115 0.000 1.318 3 Y CB 0.897 39.222 38.460 -0.224 0.000 1.234 3 Y HN 0.664 nan 8.280 nan 0.000 0.522 4 Q N 8.398 127.751 119.800 -0.745 0.000 2.309 4 Q HA 0.461 4.801 4.340 -0.000 0.000 0.270 4 Q C -2.835 172.491 176.000 -1.122 0.000 1.023 4 Q CA -2.564 52.766 55.803 -0.788 0.000 0.758 4 Q CB 1.646 30.209 28.738 -0.291 0.000 1.247 4 Q HN 0.441 nan 8.270 nan 0.000 0.455 5 P HA -0.054 nan 4.420 nan 0.000 0.264 5 P C -0.695 176.263 177.300 -0.569 0.000 1.183 5 P CA 0.048 62.566 63.100 -0.970 0.000 0.763 5 P CB 0.501 31.595 31.700 -1.010 0.000 0.807 6 D N 2.633 122.791 120.400 -0.403 0.000 2.487 6 D HA -0.085 4.555 4.640 -0.000 0.000 0.243 6 D C 1.247 177.347 176.300 -0.333 0.000 1.154 6 D CA 0.202 54.027 54.000 -0.292 0.000 0.876 6 D CB 0.681 41.352 40.800 -0.215 0.000 1.161 6 D HN 0.508 nan 8.370 nan 0.000 0.478 7 E N 2.805 122.864 120.200 -0.235 0.000 2.333 7 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 7 E C 0.342 176.755 176.600 -0.313 0.000 1.007 7 E CA 0.692 56.971 56.400 -0.202 0.000 0.845 7 E CB -0.013 29.633 29.700 -0.090 0.000 0.766 7 E HN 0.287 nan 8.360 nan 0.000 0.507 8 N N 1.351 119.839 118.700 -0.354 0.000 2.268 8 N HA 0.012 4.752 4.740 -0.000 0.000 0.204 8 N C 1.333 176.524 175.510 -0.532 0.000 1.124 8 N CA 0.262 52.975 53.050 -0.561 0.000 0.838 8 N CB 0.080 38.469 38.487 -0.162 0.000 0.994 8 N HN 0.413 nan 8.380 nan 0.000 0.489 9 R N -0.190 119.990 120.500 -0.533 0.000 2.159 9 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 9 R C 0.307 176.317 176.300 -0.482 0.000 1.131 9 R CA 1.213 56.978 56.100 -0.559 0.000 0.982 9 R CB -0.475 29.314 30.300 -0.851 0.000 0.868 9 R HN 0.146 nan 8.270 nan 0.000 0.453 10 Y N 0.161 120.358 120.300 -0.171 0.000 2.493 10 Y HA 0.196 4.746 4.550 -0.000 0.000 0.275 10 Y C 1.288 177.294 175.900 0.177 0.000 1.183 10 Y CA -0.294 57.833 58.100 0.047 0.000 1.258 10 Y CB 0.047 38.517 38.460 0.018 0.000 1.108 10 Y HN 0.125 nan 8.280 nan 0.000 0.521 11 H N -1.950 117.206 119.070 0.142 0.000 2.525 11 H HA 0.108 4.664 4.556 -0.000 0.000 0.275 11 H C 1.521 176.902 175.328 0.089 0.000 0.984 11 H CA 1.146 57.257 56.048 0.106 0.000 1.264 11 H CB 0.040 29.834 29.762 0.054 0.000 1.432 11 H HN 0.209 nan 8.280 nan 0.000 0.549 12 T N -0.175 114.493 114.554 0.190 0.000 3.058 12 T HA 0.076 4.426 4.350 -0.000 0.000 0.247 12 T C 0.887 175.624 174.700 0.062 0.000 0.987 12 T CA -0.316 61.847 62.100 0.105 0.000 1.062 12 T CB 0.353 69.258 68.868 0.062 0.000 1.048 12 T HN 0.018 nan 8.240 nan 0.000 0.468 13 M N 3.122 122.748 119.600 0.043 0.000 2.245 13 M HA 0.078 4.558 4.480 -0.000 0.000 0.335 13 M C -0.321 175.851 176.300 -0.213 0.000 1.155 13 M CA -0.051 55.178 55.300 -0.118 0.000 1.055 13 M CB -0.131 32.351 32.600 -0.196 0.000 1.670 13 M HN 0.074 nan 8.290 nan 0.000 0.447 14 E N 3.768 123.796 120.200 -0.287 0.000 2.216 14 E HA 0.313 4.663 4.350 -0.000 0.000 0.279 14 E C -1.629 174.697 176.600 -0.457 0.000 0.997 14 E CA -0.386 55.886 56.400 -0.214 0.000 0.817 14 E CB 0.947 30.600 29.700 -0.079 0.000 1.096 14 E HN 0.606 nan 8.360 nan 0.000 0.393 15 Y N 1.089 121.423 120.300 0.057 0.000 2.377 15 Y HA 0.427 4.977 4.550 -0.000 0.000 0.339 15 Y C 0.101 176.018 175.900 0.029 0.000 1.011 15 Y CA -0.847 57.282 58.100 0.048 0.000 1.093 15 Y CB 1.586 40.076 38.460 0.050 0.000 1.201 15 Y HN 0.229 nan 8.280 nan 0.000 0.455 16 R N 2.006 122.586 120.500 0.132 0.000 2.513 16 R HA 0.434 4.773 4.340 -0.000 0.000 0.301 16 R C -0.734 175.599 176.300 0.055 0.000 0.968 16 R CA -1.091 55.051 56.100 0.070 0.000 0.872 16 R CB 2.219 32.540 30.300 0.035 0.000 1.177 16 R HN 0.624 nan 8.270 nan 0.000 0.444 17 R N 1.872 122.393 120.500 0.035 0.000 2.537 17 R HA 0.093 4.433 4.340 -0.000 0.000 0.280 17 R C -0.614 175.680 176.300 -0.010 0.000 1.058 17 R CA -0.116 55.989 56.100 0.009 0.000 1.057 17 R CB 0.548 30.851 30.300 0.005 0.000 0.973 17 R HN 0.623 nan 8.270 nan 0.000 0.438 18 C N 5.969 125.245 119.300 -0.040 0.000 2.459 18 C HA 0.270 4.730 4.460 -0.000 0.000 0.358 18 C C 1.317 176.278 174.990 -0.049 0.000 1.162 18 C CA 0.851 59.834 59.018 -0.058 0.000 1.559 18 C CB -1.411 26.255 27.740 -0.124 0.000 2.132 18 C HN 1.073 nan 8.230 nan 0.000 0.536 19 G N 4.869 113.652 108.800 -0.028 0.000 2.594 19 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.297 19 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.297 19 G C 0.041 174.929 174.900 -0.020 0.000 1.273 19 G CA 0.232 45.319 45.100 -0.022 0.000 0.974 19 G HN 0.950 nan 8.290 nan 0.000 0.552 20 R N 0.168 120.658 120.500 -0.016 0.000 2.522 20 R HA 0.624 4.964 4.340 -0.000 0.000 0.290 20 R C 0.069 176.363 176.300 -0.009 0.000 1.216 20 R CA 0.209 56.304 56.100 -0.010 0.000 1.250 20 R CB 0.670 30.967 30.300 -0.004 0.000 1.143 20 R HN 1.276 nan 8.270 nan 0.000 0.553 21 S N -0.022 115.668 115.700 -0.016 0.000 2.688 21 S HA 0.476 4.945 4.470 -0.000 0.000 0.275 21 S C 0.498 175.090 174.600 -0.013 0.000 1.175 21 S CA -0.461 57.730 58.200 -0.015 0.000 0.818 21 S CB 1.173 64.329 63.200 -0.073 0.000 1.157 21 S HN 0.378 nan 8.310 nan 0.000 0.482 22 G N -0.222 108.581 108.800 0.006 0.000 3.042 22 G HA2 0.372 4.332 3.960 -0.000 0.000 0.212 22 G HA3 0.372 4.332 3.960 -0.000 0.000 0.212 22 G C -0.114 174.771 174.900 -0.025 0.000 1.166 22 G CA 0.141 45.248 45.100 0.012 0.000 0.767 22 G HN 0.687 nan 8.290 nan 0.000 0.546 23 V N 1.168 121.018 119.914 -0.107 0.000 2.406 23 V HA 0.309 4.428 4.120 -0.000 0.000 0.272 23 V C -0.210 175.834 176.094 -0.084 0.000 1.043 23 V CA -0.581 61.630 62.300 -0.148 0.000 0.915 23 V CB 1.311 32.917 31.823 -0.361 0.000 0.988 23 V HN 0.141 nan 8.190 nan 0.000 0.466 24 K N 5.856 126.239 120.400 -0.028 0.000 2.265 24 K HA 0.617 4.937 4.320 -0.000 0.000 0.267 24 K C -1.008 175.653 176.600 0.101 0.000 0.994 24 K CA -0.465 55.848 56.287 0.044 0.000 0.860 24 K CB 1.781 34.328 32.500 0.079 0.000 1.099 24 K HN 0.512 nan 8.250 nan 0.000 0.448 25 L N 4.805 126.087 121.223 0.098 0.000 2.343 25 L HA 0.428 4.768 4.340 -0.000 0.000 0.275 25 L C -1.949 175.040 176.870 0.198 0.000 1.056 25 L CA -2.361 52.551 54.840 0.120 0.000 0.804 25 L CB 1.142 43.219 42.059 0.030 0.000 1.203 25 L HN 0.399 nan 8.230 nan 0.000 0.440 26 P HA -0.028 nan 4.420 nan 0.000 0.269 26 P C 0.064 177.325 177.300 -0.064 0.000 1.209 26 P CA -0.084 62.973 63.100 -0.073 0.000 0.776 26 P CB 0.985 32.687 31.700 0.004 0.000 0.876 27 A N 4.299 127.032 122.820 -0.144 0.000 1.978 27 A HA -0.076 4.243 4.320 -0.000 0.000 0.220 27 A C 1.246 178.823 177.584 -0.011 0.000 1.170 27 A CA 1.294 53.298 52.037 -0.054 0.000 0.636 27 A CB -0.581 18.380 19.000 -0.066 0.000 0.810 27 A HN 0.504 nan 8.150 nan 0.000 0.448 28 I N 0.500 121.054 120.570 -0.027 0.000 2.339 28 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 28 I C -0.375 175.744 176.117 0.004 0.000 0.994 28 I CA 0.029 61.333 61.300 0.007 0.000 1.191 28 I CB 1.065 39.068 38.000 0.005 0.000 1.343 28 I HN -0.034 nan 8.210 nan 0.000 0.458 29 S N 5.917 121.628 115.700 0.019 0.000 2.578 29 S HA 0.662 5.132 4.470 -0.000 0.000 0.301 29 S C -0.604 173.951 174.600 -0.074 0.000 1.091 29 S CA -0.567 57.608 58.200 -0.043 0.000 1.032 29 S CB 2.477 65.701 63.200 0.041 0.000 1.064 29 S HN 0.439 nan 8.310 nan 0.000 0.508 30 L N 2.332 123.451 121.223 -0.174 0.000 2.296 30 L HA 0.751 5.091 4.340 -0.000 0.000 0.286 30 L C 0.219 177.041 176.870 -0.080 0.000 1.023 30 L CA 0.024 54.843 54.840 -0.036 0.000 0.812 30 L CB 0.685 42.815 42.059 0.118 0.000 1.223 30 L HN 0.718 nan 8.230 nan 0.000 0.421 31 G N 4.269 113.056 108.800 -0.021 0.000 2.389 31 G HA2 0.492 4.452 3.960 -0.000 0.000 0.317 31 G HA3 0.492 4.452 3.960 -0.000 0.000 0.317 31 G C -0.240 174.612 174.900 -0.080 0.000 1.137 31 G CA -0.491 44.576 45.100 -0.055 0.000 0.870 31 G HN 0.583 nan 8.290 nan 0.000 0.496 32 L N 1.422 122.538 121.223 -0.179 0.000 2.872 32 L HA 0.261 4.601 4.340 -0.000 0.000 0.245 32 L C 1.571 178.362 176.870 -0.131 0.000 1.211 32 L CA -0.530 54.132 54.840 -0.298 0.000 1.013 32 L CB -0.078 41.617 42.059 -0.608 0.000 1.326 32 L HN 0.772 nan 8.230 nan 0.000 0.525 33 W N 0.989 121.852 121.300 -0.727 0.000 2.318 33 W HA -0.157 4.503 4.660 -0.000 0.000 0.313 33 W C 0.557 176.506 176.519 -0.950 0.000 1.221 33 W CA 1.269 57.713 57.345 -1.502 0.000 1.266 33 W CB -0.274 28.404 29.460 -1.303 0.000 1.150 33 W HN 0.249 nan 8.180 nan 0.000 0.496 34 H N -1.593 117.434 119.070 -0.072 0.000 2.747 34 H HA 0.288 4.844 4.556 -0.000 0.000 0.371 34 H C 0.230 175.618 175.328 0.099 0.000 1.161 34 H CA -0.254 55.740 56.048 -0.089 0.000 1.167 34 H CB 1.148 30.749 29.762 -0.269 0.000 1.732 34 H HN -0.060 nan 8.280 nan 0.000 0.544 35 N N -0.017 118.753 118.700 0.117 0.000 2.901 35 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 35 N C -0.690 174.574 175.510 -0.409 0.000 1.044 35 N CA 0.699 53.682 53.050 -0.112 0.000 0.847 35 N CB -1.108 37.280 38.487 -0.166 0.000 1.127 35 N HN 0.388 nan 8.380 nan 0.000 0.562 36 F N -0.259 119.716 119.950 0.041 0.000 2.781 36 F HA 0.429 4.956 4.527 -0.000 0.000 0.322 36 F C 1.722 177.563 175.800 0.069 0.000 1.108 36 F CA -0.120 57.915 58.000 0.058 0.000 1.179 36 F CB 0.661 39.706 39.000 0.075 0.000 1.072 36 F HN 0.134 nan 8.300 nan 0.000 0.545 37 G N -0.432 108.462 108.800 0.157 0.000 2.525 37 G HA2 0.113 4.073 3.960 -0.000 0.000 0.287 37 G HA3 0.113 4.073 3.960 -0.000 0.000 0.287 37 G C 0.245 175.189 174.900 0.074 0.000 1.350 37 G CA -0.236 44.940 45.100 0.127 0.000 1.039 37 G HN -0.024 nan 8.290 nan 0.000 0.513 38 D N -0.646 119.795 120.400 0.068 0.000 2.349 38 D HA 0.003 4.643 4.640 -0.000 0.000 0.224 38 D C 2.364 178.680 176.300 0.026 0.000 1.029 38 D CA 1.120 55.148 54.000 0.046 0.000 0.879 38 D CB 0.184 41.013 40.800 0.050 0.000 0.906 38 D HN 0.409 nan 8.370 nan 0.000 0.528 39 T N -3.448 111.119 114.554 0.022 0.000 3.107 39 T HA 0.118 4.468 4.350 -0.000 0.000 0.249 39 T C 1.035 175.726 174.700 -0.014 0.000 1.096 39 T CA -0.041 62.062 62.100 0.006 0.000 1.012 39 T CB 0.373 69.246 68.868 0.008 0.000 0.977 39 T HN -0.207 nan 8.240 nan 0.000 0.527 40 T N 1.585 116.125 114.554 -0.024 0.000 2.889 40 T HA 0.537 4.887 4.350 -0.000 0.000 0.278 40 T C -0.207 174.462 174.700 -0.051 0.000 0.995 40 T CA -0.877 61.188 62.100 -0.057 0.000 0.966 40 T CB 1.306 70.111 68.868 -0.106 0.000 1.237 40 T HN 0.127 nan 8.240 nan 0.000 0.591 41 R N 0.552 121.010 120.500 -0.071 0.000 2.346 41 R HA 0.423 4.763 4.340 -0.000 0.000 0.311 41 R C 0.980 177.240 176.300 -0.067 0.000 0.983 41 R CA -0.410 55.657 56.100 -0.055 0.000 0.880 41 R CB 1.110 31.379 30.300 -0.052 0.000 1.100 41 R HN 0.287 nan 8.270 nan 0.000 0.453 42 V N 3.112 123.003 119.914 -0.038 0.000 2.594 42 V HA -0.263 3.857 4.120 -0.000 0.000 0.253 42 V C 2.199 178.272 176.094 -0.035 0.000 1.069 42 V CA 2.232 64.515 62.300 -0.028 0.000 1.082 42 V CB -0.666 31.158 31.823 0.002 0.000 0.680 42 V HN 0.837 nan 8.190 nan 0.000 0.469 43 E N 0.278 120.458 120.200 -0.034 0.000 2.153 43 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 43 E C 1.794 178.366 176.600 -0.046 0.000 0.988 43 E CA 1.650 58.032 56.400 -0.031 0.000 0.811 43 E CB -0.345 29.340 29.700 -0.025 0.000 0.746 43 E HN 0.569 nan 8.360 nan 0.000 0.466 44 N N 0.635 119.291 118.700 -0.074 0.000 2.207 44 N HA -0.026 4.714 4.740 -0.000 0.000 0.182 44 N C 1.893 177.312 175.510 -0.151 0.000 1.020 44 N CA 1.263 54.253 53.050 -0.101 0.000 0.858 44 N CB -0.165 38.251 38.487 -0.118 0.000 0.991 44 N HN 0.136 nan 8.380 nan 0.000 0.427 45 S N 1.041 116.611 115.700 -0.217 0.000 2.356 45 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 45 S C 1.918 176.521 174.600 0.005 0.000 1.032 45 S CA 0.842 58.858 58.200 -0.307 0.000 1.005 45 S CB -0.052 62.996 63.200 -0.254 0.000 0.867 45 S HN 0.353 nan 8.310 nan 0.000 0.449 46 R N 1.175 121.681 120.500 0.010 0.000 2.081 46 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 46 R C 2.375 178.685 176.300 0.016 0.000 1.131 46 R CA 1.350 57.469 56.100 0.032 0.000 0.960 46 R CB -0.474 29.825 30.300 -0.001 0.000 0.856 46 R HN 0.395 nan 8.270 nan 0.000 0.436 47 A N 0.984 123.803 122.820 -0.003 0.000 1.933 47 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 47 A C 2.185 179.800 177.584 0.052 0.000 1.175 47 A CA 1.092 53.133 52.037 0.005 0.000 0.628 47 A CB -0.440 18.557 19.000 -0.004 0.000 0.814 47 A HN 0.328 nan 8.150 nan 0.000 0.444 48 L N -0.759 120.509 121.223 0.075 0.000 2.017 48 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 48 L C 2.563 179.578 176.870 0.241 0.000 1.073 48 L CA 1.174 56.111 54.840 0.163 0.000 0.745 48 L CB -0.611 41.571 42.059 0.205 0.000 0.894 48 L HN 0.365 nan 8.230 nan 0.000 0.432 49 L N -0.842 120.516 121.223 0.224 0.000 2.046 49 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 49 L C 2.716 179.752 176.870 0.278 0.000 1.077 49 L CA 1.283 56.194 54.840 0.118 0.000 0.747 49 L CB -0.561 41.384 42.059 -0.190 0.000 0.896 49 L HN 0.320 nan 8.230 nan 0.000 0.432 50 Q N -0.447 119.457 119.800 0.172 0.000 2.084 50 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 50 Q C 2.335 178.459 176.000 0.207 0.000 0.978 50 Q CA 1.339 57.148 55.803 0.009 0.000 0.844 50 Q CB -0.143 28.345 28.738 -0.418 0.000 0.898 50 Q HN 0.234 nan 8.270 nan 0.000 0.426 51 R N 0.973 121.575 120.500 0.169 0.000 2.081 51 R HA -0.112 4.227 4.340 -0.000 0.000 0.235 51 R C 2.004 178.432 176.300 0.214 0.000 1.131 51 R CA 1.570 57.768 56.100 0.162 0.000 0.960 51 R CB -0.682 29.689 30.300 0.118 0.000 0.856 51 R HN 0.267 nan 8.270 nan 0.000 0.436 52 A N -0.250 122.749 122.820 0.298 0.000 1.865 52 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 52 A C 2.140 179.968 177.584 0.406 0.000 1.191 52 A CA 1.574 53.818 52.037 0.344 0.000 0.623 52 A CB -0.954 18.347 19.000 0.502 0.000 0.826 52 A HN 0.460 nan 8.150 nan 0.000 0.444 53 F N 1.294 121.489 119.950 0.407 0.000 2.171 53 F HA -0.119 4.408 4.527 -0.000 0.000 0.300 53 F C 1.559 177.454 175.800 0.158 0.000 1.090 53 F CA 1.673 59.896 58.000 0.372 0.000 1.293 53 F CB -0.361 39.018 39.000 0.632 0.000 1.013 53 F HN 0.247 nan 8.300 nan 0.000 0.486 54 D N 0.252 120.743 120.400 0.152 0.000 2.218 54 D HA -0.124 4.515 4.640 -0.000 0.000 0.204 54 D C 2.022 178.249 176.300 -0.122 0.000 0.976 54 D CA 1.147 55.105 54.000 -0.070 0.000 0.853 54 D CB -0.244 40.582 40.800 0.044 0.000 0.939 54 D HN 0.327 nan 8.370 nan 0.000 0.481 55 L N -1.060 120.147 121.223 -0.026 0.000 2.611 55 L HA 0.243 4.583 4.340 -0.000 0.000 0.229 55 L C 1.415 178.258 176.870 -0.044 0.000 1.137 55 L CA 0.236 55.059 54.840 -0.029 0.000 0.901 55 L CB 0.227 42.301 42.059 0.025 0.000 1.098 55 L HN 0.102 nan 8.230 nan 0.000 0.456 56 G N 0.594 109.338 108.800 -0.094 0.000 2.157 56 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.239 56 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.239 56 G C 0.263 175.276 174.900 0.188 0.000 0.982 56 G CA -0.454 44.642 45.100 -0.008 0.000 0.650 56 G HN 0.252 nan 8.290 nan 0.000 0.527 57 I N 2.582 123.241 120.570 0.149 0.000 2.421 57 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 57 I C 1.758 177.961 176.117 0.142 0.000 1.089 57 I CA 0.907 62.261 61.300 0.091 0.000 1.354 57 I CB 0.956 38.958 38.000 0.003 0.000 1.413 57 I HN 0.271 nan 8.210 nan 0.000 0.513 58 T N 0.528 115.194 114.554 0.187 0.000 3.054 58 T HA 0.069 4.419 4.350 -0.000 0.000 0.255 58 T C 0.266 174.980 174.700 0.024 0.000 1.035 58 T CA -0.034 62.236 62.100 0.284 0.000 0.941 58 T CB -0.224 68.926 68.868 0.469 0.000 1.026 58 T HN 0.502 nan 8.240 nan 0.000 0.533 59 H N 0.348 119.196 119.070 -0.370 0.000 2.539 59 H HA 0.593 5.149 4.556 -0.000 0.000 0.332 59 H C -1.940 173.012 175.328 -0.627 0.000 1.031 59 H CA -2.272 53.590 56.048 -0.311 0.000 1.206 59 H CB 0.424 30.126 29.762 -0.100 0.000 1.446 59 H HN 0.125 nan 8.280 nan 0.000 0.496 60 F N 3.093 122.918 119.950 -0.208 0.000 2.477 60 F HA 0.218 4.745 4.527 -0.000 0.000 0.335 60 F C -0.125 175.360 175.800 -0.525 0.000 1.130 60 F CA -0.949 56.809 58.000 -0.402 0.000 0.948 60 F CB 1.636 40.436 39.000 -0.333 0.000 1.154 60 F HN 0.546 nan 8.300 nan 0.000 0.439 61 D N 3.731 123.894 120.400 -0.395 0.000 2.303 61 D HA 0.675 5.315 4.640 -0.000 0.000 0.236 61 D C -1.025 175.170 176.300 -0.174 0.000 1.068 61 D CA -0.065 53.766 54.000 -0.281 0.000 0.830 61 D CB 0.961 41.592 40.800 -0.282 0.000 1.109 61 D HN 0.311 nan 8.370 nan 0.000 0.496 62 L N 2.568 123.672 121.223 -0.198 0.000 2.211 62 L HA 0.997 5.337 4.340 -0.000 0.000 0.259 62 L C -0.364 176.176 176.870 -0.549 0.000 1.031 62 L CA -0.934 53.777 54.840 -0.214 0.000 0.877 62 L CB 1.703 43.597 42.059 -0.275 0.000 1.457 62 L HN 0.542 nan 8.230 nan 0.000 0.466 63 A N -0.717 121.565 122.820 -0.897 0.000 2.612 63 A HA 0.473 4.793 4.320 -0.000 0.000 0.293 63 A C -0.076 177.227 177.584 -0.468 0.000 1.075 63 A CA -0.280 51.220 52.037 -0.895 0.000 0.680 63 A CB 0.915 19.002 19.000 -1.523 0.000 1.279 63 A HN 0.723 nan 8.150 nan 0.000 0.411 64 N N 1.475 120.066 118.700 -0.182 0.000 2.104 64 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 64 N C 0.698 176.235 175.510 0.044 0.000 1.024 64 N CA 2.245 55.302 53.050 0.012 0.000 0.853 64 N CB -0.539 38.039 38.487 0.150 0.000 1.008 64 N HN 0.735 nan 8.380 nan 0.000 0.424 65 N N -0.898 117.812 118.700 0.017 0.000 2.383 65 N HA -0.110 4.630 4.740 -0.000 0.000 0.192 65 N C -0.668 174.988 175.510 0.243 0.000 1.141 65 N CA -0.192 52.928 53.050 0.117 0.000 0.851 65 N CB -0.517 38.030 38.487 0.100 0.000 0.976 65 N HN 0.156 nan 8.380 nan 0.000 0.465 66 Y N 0.399 120.743 120.300 0.074 0.000 2.319 66 Y HA 0.585 5.135 4.550 -0.000 0.000 0.328 66 Y C 1.437 177.402 175.900 0.109 0.000 1.133 66 Y CA -0.403 57.752 58.100 0.092 0.000 1.265 66 Y CB 0.944 39.437 38.460 0.054 0.000 1.218 66 Y HN 0.224 nan 8.280 nan 0.000 0.508 67 G N 2.673 111.637 108.800 0.274 0.000 2.649 67 G HA2 0.185 4.145 3.960 -0.000 0.000 0.078 67 G HA3 0.185 4.145 3.960 -0.000 0.000 0.078 67 G C -3.008 171.978 174.900 0.143 0.000 1.110 67 G CA -0.542 44.673 45.100 0.193 0.000 1.269 67 G HN 0.393 nan 8.290 nan 0.000 0.581 68 P HA 0.448 nan 4.420 nan 0.000 0.281 68 P C -2.770 174.585 177.300 0.092 0.000 1.264 68 P CA -1.365 61.798 63.100 0.105 0.000 0.824 68 P CB 1.866 33.613 31.700 0.079 0.000 1.092 69 P HA 0.301 nan 4.420 nan 0.000 0.276 69 P C -2.601 174.772 177.300 0.121 0.000 1.261 69 P CA -2.135 61.023 63.100 0.096 0.000 0.800 69 P CB -1.240 30.509 31.700 0.082 0.000 1.066 70 P HA 0.021 nan 4.420 nan 0.000 0.262 70 P C 1.074 178.462 177.300 0.147 0.000 1.182 70 P CA 1.697 64.886 63.100 0.149 0.000 0.761 70 P CB -0.399 31.391 31.700 0.149 0.000 0.795 71 G N 2.528 111.419 108.800 0.152 0.000 2.241 71 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 71 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 71 G C 1.360 176.339 174.900 0.133 0.000 0.998 71 G CA 0.558 45.740 45.100 0.137 0.000 0.621 71 G HN 0.577 nan 8.290 nan 0.000 0.519 72 S N 0.641 116.424 115.700 0.139 0.000 2.406 72 S HA 0.373 4.843 4.470 -0.000 0.000 0.228 72 S C 2.584 177.285 174.600 0.168 0.000 1.020 72 S CA 1.620 59.901 58.200 0.135 0.000 0.965 72 S CB -0.364 62.907 63.200 0.119 0.000 0.798 72 S HN 1.739 nan 8.310 nan 0.000 0.488 73 A N 1.988 124.930 122.820 0.204 0.000 1.902 73 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 73 A C 2.165 179.874 177.584 0.209 0.000 1.181 73 A CA 1.504 53.690 52.037 0.248 0.000 0.623 73 A CB -0.777 18.395 19.000 0.287 0.000 0.818 73 A HN 0.636 nan 8.150 nan 0.000 0.443 74 E N -1.082 119.212 120.200 0.157 0.000 2.085 74 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 74 E C 2.080 178.792 176.600 0.187 0.000 0.994 74 E CA 1.224 57.715 56.400 0.151 0.000 0.801 74 E CB -0.363 29.398 29.700 0.101 0.000 0.743 74 E HN 0.693 nan 8.360 nan 0.000 0.453 75 C N 1.282 120.671 119.300 0.148 0.000 2.446 75 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 75 C C 2.335 177.395 174.990 0.117 0.000 1.275 75 C CA 0.745 59.833 59.018 0.117 0.000 1.727 75 C CB -1.006 26.791 27.740 0.095 0.000 2.010 75 C HN 0.398 nan 8.230 nan 0.000 0.486 76 N N 0.129 118.919 118.700 0.151 0.000 2.142 76 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 76 N C 1.530 177.132 175.510 0.152 0.000 1.023 76 N CA 1.466 54.605 53.050 0.147 0.000 0.852 76 N CB -0.854 37.744 38.487 0.186 0.000 0.998 76 N HN 0.652 nan 8.380 nan 0.000 0.424 77 F N 1.741 121.721 119.950 0.050 0.000 2.126 77 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 77 F C 2.192 177.967 175.800 -0.042 0.000 1.096 77 F CA 1.663 59.640 58.000 -0.038 0.000 1.255 77 F CB -0.654 38.281 39.000 -0.108 0.000 0.997 77 F HN 0.009 nan 8.300 nan 0.000 0.479 78 G N 0.251 109.059 108.800 0.013 0.000 2.440 78 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 78 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 78 G C 1.820 176.648 174.900 -0.121 0.000 1.154 78 G CA 0.859 45.921 45.100 -0.064 0.000 0.767 78 G HN 0.412 nan 8.290 nan 0.000 0.552 79 R N 0.092 120.557 120.500 -0.058 0.000 2.066 79 R HA 0.051 4.391 4.340 -0.000 0.000 0.232 79 R C 2.556 178.816 176.300 -0.066 0.000 1.131 79 R CA 1.242 57.318 56.100 -0.040 0.000 0.955 79 R CB -0.345 29.954 30.300 -0.001 0.000 0.851 79 R HN 0.418 nan 8.270 nan 0.000 0.432 80 I N 1.037 121.545 120.570 -0.102 0.000 2.315 80 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 80 I C 2.292 178.372 176.117 -0.061 0.000 1.117 80 I CA 0.504 61.763 61.300 -0.069 0.000 1.404 80 I CB -0.260 37.704 38.000 -0.061 0.000 1.071 80 I HN 0.261 nan 8.210 nan 0.000 0.419 81 L N 0.775 121.802 121.223 -0.327 0.000 1.989 81 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 81 L C 2.473 179.320 176.870 -0.038 0.000 1.071 81 L CA 1.945 56.619 54.840 -0.277 0.000 0.749 81 L CB -0.811 40.901 42.059 -0.578 0.000 0.890 81 L HN 0.231 nan 8.230 nan 0.000 0.431 82 Q N -0.677 119.082 119.800 -0.068 0.000 2.170 82 Q HA -0.210 4.130 4.340 -0.000 0.000 0.203 82 Q C 2.074 178.084 176.000 0.016 0.000 0.976 82 Q CA 1.951 57.743 55.803 -0.019 0.000 0.858 82 Q CB -0.096 28.626 28.738 -0.027 0.000 0.907 82 Q HN 0.689 nan 8.270 nan 0.000 0.433 83 E N -0.050 120.163 120.200 0.023 0.000 2.086 83 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 83 E C 0.923 177.564 176.600 0.068 0.000 0.975 83 E CA 0.907 57.329 56.400 0.037 0.000 0.813 83 E CB 0.312 30.026 29.700 0.023 0.000 0.768 83 E HN 0.285 nan 8.360 nan 0.000 0.457 84 D N -1.297 119.158 120.400 0.092 0.000 2.469 84 D HA 0.078 4.718 4.640 -0.000 0.000 0.240 84 D C 0.795 177.142 176.300 0.078 0.000 1.087 84 D CA 0.369 54.396 54.000 0.045 0.000 0.876 84 D CB 0.330 41.013 40.800 -0.196 0.000 1.160 84 D HN 0.067 nan 8.370 nan 0.000 0.497 85 F N 0.165 120.235 119.950 0.199 0.000 2.706 85 F HA 0.188 4.715 4.527 -0.000 0.000 0.313 85 F C 1.708 177.669 175.800 0.267 0.000 1.096 85 F CA -0.288 57.895 58.000 0.305 0.000 1.219 85 F CB 0.493 39.491 39.000 -0.005 0.000 1.051 85 F HN -0.160 nan 8.300 nan 0.000 0.568 86 L N 1.913 123.287 121.223 0.251 0.000 2.043 86 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 86 L C -0.694 176.172 176.870 -0.006 0.000 1.075 86 L CA 2.275 57.170 54.840 0.092 0.000 0.752 86 L CB -1.437 40.634 42.059 0.020 0.000 0.891 86 L HN -0.088 nan 8.230 nan 0.000 0.432 87 P HA -0.152 nan 4.420 nan 0.000 0.225 87 P C 0.611 177.591 177.300 -0.533 0.000 1.148 87 P CA 1.274 64.043 63.100 -0.552 0.000 0.779 87 P CB -0.119 30.858 31.700 -1.205 0.000 0.780 88 W N -1.283 120.098 121.300 0.136 0.000 3.102 88 W HA 0.297 4.957 4.660 -0.000 0.000 0.401 88 W C 1.582 178.185 176.519 0.141 0.000 1.070 88 W CA -0.443 57.016 57.345 0.190 0.000 1.921 88 W CB -0.262 29.376 29.460 0.297 0.000 1.118 88 W HN -0.035 nan 8.180 nan 0.000 0.647 89 R N 1.509 122.142 120.500 0.221 0.000 2.127 89 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 89 R C 0.656 177.060 176.300 0.174 0.000 1.134 89 R CA 1.550 57.747 56.100 0.161 0.000 0.975 89 R CB -0.279 30.062 30.300 0.068 0.000 0.865 89 R HN 0.037 nan 8.270 nan 0.000 0.447 90 D N 0.399 120.901 120.400 0.169 0.000 2.363 90 D HA -0.056 4.584 4.640 -0.000 0.000 0.226 90 D C 0.796 177.228 176.300 0.220 0.000 1.020 90 D CA 0.600 54.706 54.000 0.178 0.000 0.892 90 D CB 0.100 40.981 40.800 0.134 0.000 0.900 90 D HN 0.457 nan 8.370 nan 0.000 0.531 91 E N -0.343 120.040 120.200 0.304 0.000 2.479 91 E HA 0.147 4.497 4.350 -0.000 0.000 0.193 91 E C 0.248 177.073 176.600 0.376 0.000 1.049 91 E CA 0.037 56.672 56.400 0.392 0.000 0.870 91 E CB 0.702 30.800 29.700 0.664 0.000 0.944 91 E HN 0.208 nan 8.360 nan 0.000 0.492 92 L N 1.276 122.670 121.223 0.286 0.000 2.334 92 L HA 0.408 4.748 4.340 -0.000 0.000 0.273 92 L C -0.336 176.687 176.870 0.255 0.000 1.013 92 L CA -1.027 53.980 54.840 0.278 0.000 0.816 92 L CB 1.769 43.985 42.059 0.262 0.000 1.278 92 L HN -0.052 nan 8.230 nan 0.000 0.431 93 I N 3.764 124.487 120.570 0.256 0.000 2.328 93 I HA 0.397 4.567 4.170 -0.000 0.000 0.287 93 I C -0.141 176.184 176.117 0.346 0.000 1.012 93 I CA -0.220 61.214 61.300 0.222 0.000 1.195 93 I CB 1.360 39.386 38.000 0.044 0.000 1.350 93 I HN 0.433 nan 8.210 nan 0.000 0.464 94 I N 5.898 126.635 120.570 0.279 0.000 2.362 94 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 94 I C 0.372 176.609 176.117 0.200 0.000 0.994 94 I CA -0.256 61.174 61.300 0.217 0.000 1.158 94 I CB 1.782 39.889 38.000 0.179 0.000 1.315 94 I HN 0.579 nan 8.210 nan 0.000 0.451 95 S N 3.389 119.203 115.700 0.190 0.000 2.621 95 S HA 0.796 5.265 4.470 -0.000 0.000 0.302 95 S C -0.447 174.207 174.600 0.091 0.000 1.093 95 S CA -0.588 57.742 58.200 0.217 0.000 1.017 95 S CB 2.466 65.906 63.200 0.400 0.000 1.077 95 S HN 0.616 nan 8.310 nan 0.000 0.517 96 T N 0.156 114.808 114.554 0.165 0.000 2.696 96 T HA 0.692 5.042 4.350 -0.000 0.000 0.291 96 T C -1.893 172.855 174.700 0.079 0.000 1.095 96 T CA -0.762 61.374 62.100 0.061 0.000 1.026 96 T CB 1.298 70.208 68.868 0.070 0.000 1.390 96 T HN 0.842 nan 8.240 nan 0.000 0.513 97 K N -0.105 120.237 120.400 -0.096 0.000 2.555 97 K HA 0.796 5.116 4.320 -0.000 0.000 0.279 97 K C -1.669 174.847 176.600 -0.141 0.000 0.986 97 K CA -1.167 54.913 56.287 -0.345 0.000 0.880 97 K CB 2.187 34.275 32.500 -0.688 0.000 1.474 97 K HN 0.719 nan 8.250 nan 0.000 0.433 98 A N -0.298 122.399 122.820 -0.204 0.000 2.515 98 A HA 0.840 5.160 4.320 -0.000 0.000 0.298 98 A C 0.164 177.802 177.584 0.091 0.000 1.059 98 A CA 0.128 52.127 52.037 -0.064 0.000 0.698 98 A CB 1.685 20.506 19.000 -0.299 0.000 1.289 98 A HN 0.892 nan 8.150 nan 0.000 0.404 99 G N -0.628 108.341 108.800 0.283 0.000 3.509 99 G HA2 0.056 4.016 3.960 -0.000 0.000 0.220 99 G HA3 0.056 4.016 3.960 -0.000 0.000 0.220 99 G C -0.158 174.620 174.900 -0.203 0.000 0.951 99 G CA -0.086 45.144 45.100 0.217 0.000 0.844 99 G HN 0.593 nan 8.290 nan 0.000 0.568 100 Y N 1.572 121.743 120.300 -0.216 0.000 2.518 100 Y HA 0.594 5.144 4.550 -0.000 0.000 0.332 100 Y C 1.083 176.755 175.900 -0.380 0.000 1.276 100 Y CA -0.064 57.767 58.100 -0.449 0.000 1.418 100 Y CB 0.850 39.029 38.460 -0.469 0.000 1.527 100 Y HN -0.045 nan 8.280 nan 0.000 0.549 101 T N 1.958 116.398 114.554 -0.191 0.000 2.799 101 T HA 0.084 4.434 4.350 -0.000 0.000 0.296 101 T C 0.482 175.121 174.700 -0.101 0.000 0.947 101 T CA -0.045 61.911 62.100 -0.240 0.000 1.141 101 T CB 0.575 69.347 68.868 -0.159 0.000 0.891 101 T HN 0.556 nan 8.240 nan 0.000 0.533 102 M N 2.874 122.379 119.600 -0.158 0.000 2.971 102 M HA 0.373 4.853 4.480 -0.000 0.000 0.238 102 M C -0.877 175.536 176.300 0.189 0.000 1.582 102 M CA 0.191 55.533 55.300 0.069 0.000 1.223 102 M CB 0.687 33.421 32.600 0.224 0.000 1.238 102 M HN 0.774 nan 8.290 nan 0.000 0.568 103 W N -0.629 120.686 121.300 0.024 0.000 2.902 103 W HA 0.721 5.381 4.660 0.000 0.000 0.346 103 W C -0.941 175.567 176.519 -0.018 0.000 1.139 103 W CA -1.211 56.149 57.345 0.026 0.000 1.139 103 W CB -0.190 29.309 29.460 0.065 0.000 1.439 103 W HN -0.075 nan 8.180 nan 0.000 0.558 104 D N 0.188 120.744 120.400 0.259 0.000 2.344 104 D HA 0.478 5.118 4.640 -0.000 0.000 0.244 104 D C 0.613 176.970 176.300 0.095 0.000 1.134 104 D CA 1.627 55.688 54.000 0.101 0.000 0.930 104 D CB 1.299 42.157 40.800 0.096 0.000 1.175 104 D HN 1.022 nan 8.370 nan 0.000 0.437 105 G N 2.192 110.974 108.800 -0.030 0.000 2.661 105 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.685 105 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.685 105 G C -2.042 172.687 174.900 -0.285 0.000 1.298 105 G CA -0.269 44.764 45.100 -0.111 0.000 0.855 105 G HN 0.433 nan 8.290 nan 0.000 0.560 106 P HA 0.053 nan 4.420 nan 0.000 0.242 106 P C 0.433 177.368 177.300 -0.607 0.000 1.197 106 P CA 1.266 64.022 63.100 -0.574 0.000 0.765 106 P CB -0.088 31.237 31.700 -0.624 0.000 0.936 107 Y N -1.305 118.987 120.300 -0.014 0.000 2.531 107 Y HA 0.502 5.052 4.550 -0.000 0.000 0.249 107 Y C 2.020 177.687 175.900 -0.388 0.000 1.168 107 Y CA -0.442 57.669 58.100 0.019 0.000 1.226 107 Y CB -0.318 38.309 38.460 0.278 0.000 1.177 107 Y HN -0.078 nan 8.280 nan 0.000 0.527 108 G N -0.864 107.386 108.800 -0.917 0.000 3.690 108 G HA2 0.270 4.230 3.960 -0.000 0.000 0.283 108 G HA3 0.270 4.230 3.960 -0.000 0.000 0.283 108 G C -0.686 173.149 174.900 -1.775 0.000 1.057 108 G CA 0.145 44.000 45.100 -2.075 0.000 0.821 108 G HN 0.149 nan 8.290 nan 0.000 0.526 109 D N -1.908 117.485 120.400 -1.677 0.000 2.671 109 D HA 0.373 5.013 4.640 -0.000 0.000 0.273 109 D C -0.205 175.687 176.300 -0.679 0.000 1.264 109 D CA -0.488 52.770 54.000 -1.236 0.000 0.788 109 D CB 0.945 41.301 40.800 -0.740 0.000 1.324 109 D HN -0.019 nan 8.370 nan 0.000 0.424 110 W N -0.244 120.935 121.300 -0.202 0.000 3.689 110 W HA -0.178 4.482 4.660 -0.000 0.000 0.320 110 W C 1.179 177.885 176.519 0.313 0.000 0.077 110 W CA 0.562 57.922 57.345 0.025 0.000 0.451 110 W CB -1.488 27.934 29.460 -0.064 0.000 0.862 110 W HN 0.574 nan 8.180 nan 0.000 0.437 111 G N 0.037 109.146 108.800 0.514 0.000 3.651 111 G HA2 0.419 4.379 3.960 -0.000 0.000 0.279 111 G HA3 0.419 4.379 3.960 -0.000 0.000 0.279 111 G C -0.130 174.864 174.900 0.156 0.000 1.024 111 G CA 0.401 45.682 45.100 0.301 0.000 0.813 111 G HN 0.717 nan 8.290 nan 0.000 0.518 112 S N -0.511 115.337 115.700 0.246 0.000 2.593 112 S HA 0.244 4.714 4.470 -0.000 0.000 0.269 112 S C 1.463 176.153 174.600 0.150 0.000 1.334 112 S CA -0.381 57.925 58.200 0.177 0.000 1.015 112 S CB 2.067 65.397 63.200 0.217 0.000 0.912 112 S HN 0.321 nan 8.310 nan 0.000 0.541 113 R N 1.180 121.733 120.500 0.088 0.000 2.091 113 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 113 R C 2.153 178.508 176.300 0.092 0.000 1.136 113 R CA 1.959 58.092 56.100 0.056 0.000 0.959 113 R CB -0.503 29.798 30.300 0.002 0.000 0.856 113 R HN 0.789 nan 8.270 nan 0.000 0.437 114 K N -0.060 120.411 120.400 0.119 0.000 2.020 114 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 114 K C 2.020 178.804 176.600 0.306 0.000 1.050 114 K CA 1.980 58.362 56.287 0.158 0.000 0.929 114 K CB -0.879 31.697 32.500 0.127 0.000 0.714 114 K HN 0.317 nan 8.250 nan 0.000 0.443 115 Y N 0.518 120.942 120.300 0.207 0.000 2.145 115 Y HA -0.095 4.455 4.550 -0.000 0.000 0.286 115 Y C 1.667 177.714 175.900 0.244 0.000 1.145 115 Y CA 1.515 59.746 58.100 0.218 0.000 1.148 115 Y CB -0.574 37.921 38.460 0.058 0.000 0.981 115 Y HN 0.081 nan 8.280 nan 0.000 0.507 116 L N 0.136 121.364 121.223 0.007 0.000 2.017 116 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 116 L C 2.549 179.455 176.870 0.061 0.000 1.073 116 L CA 1.702 56.540 54.840 -0.003 0.000 0.745 116 L CB -0.885 41.253 42.059 0.132 0.000 0.894 116 L HN 0.259 nan 8.230 nan 0.000 0.432 117 I N -1.138 119.476 120.570 0.073 0.000 2.202 117 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 117 I C 2.556 178.704 176.117 0.052 0.000 1.091 117 I CA 1.150 62.469 61.300 0.031 0.000 1.368 117 I CB -0.511 37.508 38.000 0.032 0.000 1.058 117 I HN 0.221 nan 8.210 nan 0.000 0.410 118 A N -0.315 122.598 122.820 0.156 0.000 1.933 118 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 118 A C 2.485 180.204 177.584 0.225 0.000 1.175 118 A CA 2.237 54.386 52.037 0.188 0.000 0.628 118 A CB -0.720 18.460 19.000 0.301 0.000 0.814 118 A HN 0.400 nan 8.150 nan 0.000 0.444 119 S N -0.906 114.994 115.700 0.333 0.000 2.368 119 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 119 S C 1.899 176.567 174.600 0.112 0.000 1.029 119 S CA 1.376 59.772 58.200 0.326 0.000 0.988 119 S CB -0.391 62.903 63.200 0.156 0.000 0.838 119 S HN 0.461 nan 8.310 nan 0.000 0.462 120 L N 2.054 123.238 121.223 -0.065 0.000 2.093 120 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 120 L C 1.678 178.477 176.870 -0.119 0.000 1.085 120 L CA 1.990 56.672 54.840 -0.263 0.000 0.755 120 L CB -0.945 40.646 42.059 -0.779 0.000 0.904 120 L HN 0.183 nan 8.230 nan 0.000 0.435 121 D N -0.677 119.686 120.400 -0.062 0.000 2.123 121 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 121 D C 2.178 178.473 176.300 -0.008 0.000 0.992 121 D CA 1.365 55.348 54.000 -0.029 0.000 0.833 121 D CB -0.078 40.713 40.800 -0.014 0.000 0.954 121 D HN 0.525 nan 8.370 nan 0.000 0.455 122 Q N 0.184 119.993 119.800 0.015 0.000 2.084 122 Q HA -0.079 4.260 4.340 -0.000 0.000 0.202 122 Q C 2.344 178.371 176.000 0.044 0.000 0.978 122 Q CA 1.192 57.010 55.803 0.026 0.000 0.844 122 Q CB -0.087 28.683 28.738 0.053 0.000 0.898 122 Q HN 0.109 nan 8.270 nan 0.000 0.426 123 S N 1.091 116.824 115.700 0.056 0.000 2.356 123 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 123 S C 1.994 176.617 174.600 0.038 0.000 1.032 123 S CA 0.961 59.194 58.200 0.056 0.000 1.005 123 S CB -0.272 62.964 63.200 0.059 0.000 0.867 123 S HN 0.266 nan 8.310 nan 0.000 0.449 124 L N 1.088 122.317 121.223 0.010 0.000 2.042 124 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 124 L C 2.430 179.309 176.870 0.014 0.000 1.076 124 L CA 1.362 56.206 54.840 0.007 0.000 0.749 124 L CB -0.525 41.527 42.059 -0.011 0.000 0.893 124 L HN 0.280 nan 8.230 nan 0.000 0.432 125 K N -0.190 120.218 120.400 0.013 0.000 2.026 125 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 125 K C 2.257 178.873 176.600 0.026 0.000 1.048 125 K CA 1.224 57.519 56.287 0.013 0.000 0.929 125 K CB -0.171 32.333 32.500 0.006 0.000 0.713 125 K HN 0.232 nan 8.250 nan 0.000 0.439 126 R N 0.354 120.879 120.500 0.041 0.000 2.096 126 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 126 R C 2.190 178.533 176.300 0.071 0.000 1.127 126 R CA 1.429 57.564 56.100 0.058 0.000 0.968 126 R CB -0.127 30.218 30.300 0.075 0.000 0.861 126 R HN 0.231 nan 8.270 nan 0.000 0.440 127 M N -0.797 118.852 119.600 0.083 0.000 2.541 127 M HA 0.126 4.606 4.480 -0.000 0.000 0.252 127 M C 0.777 177.109 176.300 0.053 0.000 1.125 127 M CA 0.628 55.998 55.300 0.117 0.000 1.091 127 M CB 0.637 33.346 32.600 0.182 0.000 1.420 127 M HN 0.391 nan 8.290 nan 0.000 0.486 128 G N 2.536 111.351 108.800 0.025 0.000 2.295 128 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.287 128 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.287 128 G C -0.350 174.537 174.900 -0.022 0.000 1.055 128 G CA -0.006 45.092 45.100 -0.003 0.000 0.922 128 G HN 0.402 nan 8.290 nan 0.000 0.503 129 L N -1.095 120.115 121.223 -0.022 0.000 2.342 129 L HA 0.490 4.830 4.340 -0.000 0.000 0.271 129 L C 1.508 178.327 176.870 -0.085 0.000 1.008 129 L CA -0.712 54.083 54.840 -0.074 0.000 0.818 129 L CB 1.676 43.700 42.059 -0.058 0.000 1.296 129 L HN 0.301 nan 8.230 nan 0.000 0.427 130 E N 1.826 121.931 120.200 -0.158 0.000 2.072 130 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 130 E C -0.863 175.749 176.600 0.020 0.000 0.985 130 E CA 1.209 57.563 56.400 -0.077 0.000 0.801 130 E CB 0.331 29.993 29.700 -0.063 0.000 0.750 130 E HN 0.521 nan 8.360 nan 0.000 0.452 131 Y N -2.276 118.026 120.300 0.004 0.000 2.609 131 Y HA 0.472 5.022 4.550 -0.000 0.000 0.336 131 Y C -0.700 175.217 175.900 0.029 0.000 1.129 131 Y CA -1.715 56.382 58.100 -0.005 0.000 1.040 131 Y CB 0.804 39.253 38.460 -0.018 0.000 1.310 131 Y HN -0.182 nan 8.280 nan 0.000 0.460 132 V N -1.267 118.797 119.914 0.251 0.000 2.837 132 V HA 0.426 4.546 4.120 -0.000 0.000 0.310 132 V C 0.185 176.485 176.094 0.344 0.000 1.059 132 V CA -0.429 62.012 62.300 0.234 0.000 1.004 132 V CB 1.774 33.706 31.823 0.181 0.000 1.045 132 V HN 0.980 nan 8.190 nan 0.000 0.465 133 D N 1.105 121.688 120.400 0.305 0.000 2.149 133 D HA 0.144 4.784 4.640 -0.000 0.000 0.201 133 D C 0.443 176.901 176.300 0.262 0.000 0.972 133 D CA 1.771 55.955 54.000 0.306 0.000 0.835 133 D CB 0.422 41.382 40.800 0.267 0.000 0.966 133 D HN 0.540 nan 8.370 nan 0.000 0.476 134 I N 0.251 120.935 120.570 0.189 0.000 2.499 134 I HA 0.228 4.398 4.170 -0.000 0.000 0.288 134 I C -1.206 174.997 176.117 0.143 0.000 1.048 134 I CA -0.949 60.400 61.300 0.081 0.000 1.062 134 I CB 2.390 40.333 38.000 -0.095 0.000 1.238 134 I HN -0.259 nan 8.210 nan 0.000 0.426 135 F N 7.044 126.948 119.950 -0.077 0.000 2.444 135 F HA 0.578 5.105 4.527 -0.000 0.000 0.342 135 F C -1.279 174.469 175.800 -0.086 0.000 1.121 135 F CA -0.769 57.214 58.000 -0.029 0.000 0.997 135 F CB 0.862 39.860 39.000 -0.003 0.000 1.130 135 F HN 0.225 nan 8.300 nan 0.000 0.454 136 Y N 4.331 124.244 120.300 -0.645 0.000 2.420 136 Y HA 0.268 4.818 4.550 -0.000 0.000 0.334 136 Y C 0.151 175.643 175.900 -0.680 0.000 1.094 136 Y CA -0.702 57.067 58.100 -0.551 0.000 1.126 136 Y CB 1.014 39.239 38.460 -0.391 0.000 1.217 136 Y HN 0.546 nan 8.280 nan 0.000 0.462 137 H N 2.811 121.717 119.070 -0.273 0.000 2.742 137 H HA 0.031 4.587 4.556 -0.000 0.000 0.302 137 H C 0.499 175.848 175.328 0.036 0.000 1.069 137 H CA 0.252 56.222 56.048 -0.130 0.000 1.446 137 H CB 0.614 30.385 29.762 0.015 0.000 1.462 137 H HN 0.987 nan 8.280 nan 0.000 0.499 138 H N 4.811 123.751 119.070 -0.217 0.000 2.470 138 H HA 0.013 4.569 4.556 -0.000 0.000 0.289 138 H C 0.109 175.294 175.328 -0.238 0.000 1.033 138 H CA 0.386 56.311 56.048 -0.205 0.000 1.331 138 H CB 0.491 30.201 29.762 -0.085 0.000 1.414 138 H HN 0.649 nan 8.280 nan 0.000 0.545 139 R N -0.725 119.542 120.500 -0.389 0.000 2.664 139 R HA 0.354 4.694 4.340 -0.000 0.000 0.266 139 R C -3.355 172.607 176.300 -0.564 0.000 1.046 139 R CA -2.092 53.761 56.100 -0.410 0.000 0.885 139 R CB 1.012 30.924 30.300 -0.647 0.000 1.254 139 R HN -0.165 nan 8.270 nan 0.000 0.465 140 P HA 0.047 nan 4.420 nan 0.000 0.271 140 P C -1.087 176.193 177.300 -0.032 0.000 1.218 140 P CA 0.090 62.904 63.100 -0.476 0.000 0.780 140 P CB 0.541 31.832 31.700 -0.683 0.000 0.901 141 D N 2.767 123.261 120.400 0.156 0.000 2.414 141 D HA 0.187 4.827 4.640 -0.000 0.000 0.232 141 D C -1.606 174.685 176.300 -0.015 0.000 1.070 141 D CA -2.423 51.689 54.000 0.187 0.000 0.839 141 D CB 0.959 41.961 40.800 0.335 0.000 1.079 141 D HN 0.146 nan 8.370 nan 0.000 0.521 142 P HA 0.052 nan 4.420 nan 0.000 0.242 142 P C 0.216 177.441 177.300 -0.126 0.000 1.197 142 P CA 0.576 63.600 63.100 -0.126 0.000 0.765 142 P CB 0.615 32.224 31.700 -0.152 0.000 0.936 143 E N -1.349 118.758 120.200 -0.155 0.000 2.572 143 E HA 0.101 4.451 4.350 -0.000 0.000 0.220 143 E C -0.031 176.525 176.600 -0.074 0.000 0.945 143 E CA 0.093 56.415 56.400 -0.130 0.000 1.070 143 E CB 0.539 30.124 29.700 -0.192 0.000 1.090 143 E HN 0.062 nan 8.360 nan 0.000 0.506 144 T N 3.083 117.614 114.554 -0.038 0.000 2.799 144 T HA 0.278 4.628 4.350 -0.000 0.000 0.286 144 T C -2.526 172.186 174.700 0.019 0.000 0.973 144 T CA -1.568 60.536 62.100 0.006 0.000 1.035 144 T CB 1.323 70.221 68.868 0.049 0.000 0.932 144 T HN -0.143 nan 8.240 nan 0.000 0.469 145 P HA 0.056 nan 4.420 nan 0.000 0.264 145 P C 0.799 178.123 177.300 0.039 0.000 1.193 145 P CA -0.363 62.751 63.100 0.022 0.000 0.763 145 P CB 0.451 32.161 31.700 0.016 0.000 0.810 146 L N 5.235 126.492 121.223 0.056 0.000 2.127 146 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 146 L C 2.057 178.964 176.870 0.061 0.000 1.089 146 L CA 1.877 56.770 54.840 0.088 0.000 0.757 146 L CB -0.899 41.230 42.059 0.117 0.000 0.899 146 L HN 0.354 nan 8.230 nan 0.000 0.434 147 K N -0.931 119.494 120.400 0.043 0.000 2.147 147 K HA -0.248 4.072 4.320 -0.000 0.000 0.205 147 K C 1.944 178.556 176.600 0.020 0.000 1.049 147 K CA 1.733 58.038 56.287 0.030 0.000 0.936 147 K CB -0.562 31.952 32.500 0.023 0.000 0.722 147 K HN 0.546 nan 8.250 nan 0.000 0.446 148 E N 1.153 121.363 120.200 0.017 0.000 2.047 148 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 148 E C 1.523 178.123 176.600 -0.000 0.000 0.987 148 E CA 1.698 58.103 56.400 0.008 0.000 0.799 148 E CB 0.009 29.716 29.700 0.013 0.000 0.752 148 E HN 0.363 nan 8.360 nan 0.000 0.449 149 T N 1.310 115.857 114.554 -0.012 0.000 2.708 149 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 149 T C 1.810 176.486 174.700 -0.040 0.000 1.037 149 T CA 1.412 63.467 62.100 -0.074 0.000 1.146 149 T CB -0.082 68.681 68.868 -0.174 0.000 0.865 149 T HN 0.173 nan 8.240 nan 0.000 0.435 150 M N 1.029 120.629 119.600 -0.000 0.000 2.159 150 M HA 0.024 4.504 4.480 -0.000 0.000 0.263 150 M C 2.198 178.513 176.300 0.025 0.000 1.063 150 M CA 1.349 56.657 55.300 0.013 0.000 1.110 150 M CB -0.958 31.657 32.600 0.024 0.000 1.374 150 M HN 0.183 nan 8.290 nan 0.000 0.411 151 K N 0.254 120.668 120.400 0.024 0.000 2.211 151 K HA -0.000 4.319 4.320 -0.000 0.000 0.203 151 K C 1.947 178.581 176.600 0.056 0.000 1.050 151 K CA 1.123 57.430 56.287 0.033 0.000 0.945 151 K CB 0.045 32.555 32.500 0.017 0.000 0.732 151 K HN 0.219 nan 8.250 nan 0.000 0.451 152 A N 1.053 123.900 122.820 0.044 0.000 1.898 152 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 152 A C 2.019 179.684 177.584 0.135 0.000 1.181 152 A CA 1.147 53.229 52.037 0.075 0.000 0.620 152 A CB -0.559 18.473 19.000 0.053 0.000 0.819 152 A HN 0.284 nan 8.150 nan 0.000 0.442 153 L N -0.538 120.753 121.223 0.114 0.000 2.017 153 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 153 L C 2.470 179.399 176.870 0.099 0.000 1.073 153 L CA 1.938 56.861 54.840 0.139 0.000 0.745 153 L CB -0.729 41.379 42.059 0.082 0.000 0.894 153 L HN 0.490 nan 8.230 nan 0.000 0.432 154 D N -0.594 119.851 120.400 0.075 0.000 2.104 154 D HA -0.292 4.348 4.640 -0.000 0.000 0.194 154 D C 2.106 178.448 176.300 0.069 0.000 0.994 154 D CA 1.629 55.662 54.000 0.055 0.000 0.830 154 D CB 0.029 40.858 40.800 0.050 0.000 0.959 154 D HN 0.360 nan 8.370 nan 0.000 0.452 155 H N -0.427 118.645 119.070 0.004 0.000 2.353 155 H HA -0.017 4.539 4.556 -0.000 0.000 0.300 155 H C 2.058 177.388 175.328 0.002 0.000 1.090 155 H CA 1.697 57.740 56.048 -0.007 0.000 1.327 155 H CB -0.323 29.419 29.762 -0.034 0.000 1.383 155 H HN 0.201 nan 8.280 nan 0.000 0.508 156 L N -0.699 120.523 121.223 -0.002 0.000 2.131 156 L HA -0.133 4.206 4.340 -0.000 0.000 0.210 156 L C 2.460 179.287 176.870 -0.072 0.000 1.092 156 L CA 0.810 55.609 54.840 -0.068 0.000 0.759 156 L CB -0.238 41.798 42.059 -0.039 0.000 0.903 156 L HN 0.219 nan 8.230 nan 0.000 0.435 157 V N -0.346 119.539 119.914 -0.049 0.000 2.323 157 V HA -0.205 3.915 4.120 -0.000 0.000 0.244 157 V C 2.539 178.568 176.094 -0.108 0.000 1.041 157 V CA 1.524 63.774 62.300 -0.083 0.000 1.025 157 V CB -0.524 31.256 31.823 -0.072 0.000 0.656 157 V HN 0.385 nan 8.190 nan 0.000 0.451 158 R N -0.736 119.709 120.500 -0.093 0.000 2.120 158 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 158 R C 2.230 178.471 176.300 -0.100 0.000 1.123 158 R CA 1.537 57.583 56.100 -0.091 0.000 0.975 158 R CB -0.347 29.920 30.300 -0.055 0.000 0.866 158 R HN 0.562 nan 8.270 nan 0.000 0.446 159 H N -0.893 118.018 119.070 -0.265 0.000 2.548 159 H HA 0.102 4.658 4.556 -0.000 0.000 0.268 159 H C 0.934 176.163 175.328 -0.165 0.000 0.975 159 H CA 1.027 56.924 56.048 -0.252 0.000 1.195 159 H CB 0.404 29.934 29.762 -0.387 0.000 1.397 159 H HN 0.403 nan 8.280 nan 0.000 0.572 160 G N 0.505 109.234 108.800 -0.118 0.000 2.132 160 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.228 160 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.228 160 G C 1.204 176.070 174.900 -0.056 0.000 1.000 160 G CA 0.471 45.487 45.100 -0.141 0.000 0.693 160 G HN 0.285 nan 8.290 nan 0.000 0.515 161 K N -0.255 120.131 120.400 -0.024 0.000 2.361 161 K HA 0.550 4.870 4.320 -0.000 0.000 0.196 161 K C 1.071 177.684 176.600 0.022 0.000 1.039 161 K CA 1.178 57.471 56.287 0.010 0.000 1.001 161 K CB 0.525 32.997 32.500 -0.047 0.000 0.795 161 K HN 1.243 nan 8.250 nan 0.000 0.495 162 A N 0.412 123.221 122.820 -0.018 0.000 2.488 162 A HA 0.484 4.804 4.320 -0.000 0.000 0.298 162 A C 0.555 178.083 177.584 -0.094 0.000 1.044 162 A CA -0.604 51.447 52.037 0.022 0.000 0.693 162 A CB 0.860 19.899 19.000 0.066 0.000 1.272 162 A HN 0.020 nan 8.150 nan 0.000 0.402 163 L N 0.277 121.431 121.223 -0.115 0.000 2.131 163 L HA 0.091 4.431 4.340 -0.000 0.000 0.206 163 L C -0.070 176.508 176.870 -0.486 0.000 1.087 163 L CA 1.242 55.861 54.840 -0.367 0.000 0.767 163 L CB -0.282 41.557 42.059 -0.366 0.000 0.917 163 L HN 0.739 nan 8.230 nan 0.000 0.441 164 Y N -1.826 118.442 120.300 -0.052 0.000 2.615 164 Y HA 0.546 5.096 4.550 -0.000 0.000 0.341 164 Y C -0.205 175.650 175.900 -0.074 0.000 1.089 164 Y CA -1.418 56.640 58.100 -0.070 0.000 1.049 164 Y CB 1.726 40.131 38.460 -0.091 0.000 1.296 164 Y HN -0.323 nan 8.280 nan 0.000 0.470 165 V N -1.076 118.878 119.914 0.068 0.000 3.074 165 V HA 1.122 5.242 4.120 -0.000 0.000 0.314 165 V C -0.355 175.602 176.094 -0.229 0.000 1.117 165 V CA -0.565 61.695 62.300 -0.067 0.000 1.014 165 V CB 1.548 33.367 31.823 -0.006 0.000 1.057 165 V HN 1.020 nan 8.190 nan 0.000 0.438 166 G N 0.959 109.502 108.800 -0.428 0.000 2.708 166 G HA2 0.795 4.755 3.960 -0.000 0.000 0.289 166 G HA3 0.795 4.755 3.960 -0.000 0.000 0.289 166 G C -1.274 173.463 174.900 -0.271 0.000 1.416 166 G CA -0.492 44.318 45.100 -0.484 0.000 0.829 166 G HN 1.523 nan 8.290 nan 0.000 0.480 167 I N -2.176 118.302 120.570 -0.153 0.000 2.689 167 I HA 0.861 5.031 4.170 -0.000 0.000 0.299 167 I C -0.658 175.366 176.117 -0.155 0.000 1.059 167 I CA -0.975 60.180 61.300 -0.241 0.000 1.055 167 I CB 2.398 39.929 38.000 -0.782 0.000 1.243 167 I HN 0.499 nan 8.210 nan 0.000 0.425 168 S N 3.287 118.932 115.700 -0.093 0.000 2.536 168 S HA 0.461 4.931 4.470 -0.000 0.000 0.287 168 S C -0.017 174.638 174.600 0.091 0.000 1.101 168 S CA -0.430 57.706 58.200 -0.106 0.000 0.950 168 S CB 0.857 63.958 63.200 -0.165 0.000 1.056 168 S HN 0.911 nan 8.310 nan 0.000 0.481 169 N N 1.216 120.024 118.700 0.180 0.000 2.782 169 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 169 N C -1.340 174.325 175.510 0.259 0.000 1.101 169 N CA 0.886 54.101 53.050 0.275 0.000 0.764 169 N CB -1.664 36.940 38.487 0.194 0.000 1.122 169 N HN 0.698 nan 8.380 nan 0.000 0.561 170 Y N 0.930 121.292 120.300 0.103 0.000 2.350 170 Y HA 0.301 4.851 4.550 -0.000 0.000 0.340 170 Y C -1.669 174.392 175.900 0.269 0.000 1.006 170 Y CA -1.830 56.367 58.100 0.162 0.000 1.166 170 Y CB 1.070 39.607 38.460 0.128 0.000 1.168 170 Y HN -0.053 nan 8.280 nan 0.000 0.502 171 P HA -0.024 nan 4.420 nan 0.000 0.270 171 P C 0.171 177.573 177.300 0.169 0.000 1.223 171 P CA 0.247 63.438 63.100 0.152 0.000 0.785 171 P CB 0.924 32.662 31.700 0.062 0.000 0.923 172 A N 2.042 124.925 122.820 0.105 0.000 1.892 172 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 172 A C 1.791 179.431 177.584 0.094 0.000 1.188 172 A CA 2.231 54.318 52.037 0.083 0.000 0.631 172 A CB -1.445 17.577 19.000 0.036 0.000 0.822 172 A HN 0.511 nan 8.150 nan 0.000 0.447 173 D N -0.691 119.755 120.400 0.077 0.000 2.104 173 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 173 D C 1.827 178.185 176.300 0.098 0.000 0.994 173 D CA 1.366 55.407 54.000 0.069 0.000 0.830 173 D CB -0.427 40.401 40.800 0.047 0.000 0.959 173 D HN 0.336 nan 8.370 nan 0.000 0.452 174 L N 0.686 121.984 121.223 0.124 0.000 2.093 174 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 174 L C 2.137 179.194 176.870 0.312 0.000 1.085 174 L CA 1.423 56.371 54.840 0.181 0.000 0.755 174 L CB -0.705 41.424 42.059 0.116 0.000 0.904 174 L HN -0.038 nan 8.230 nan 0.000 0.435 175 A N -0.417 122.604 122.820 0.334 0.000 1.908 175 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 175 A C 2.514 180.192 177.584 0.156 0.000 1.181 175 A CA 1.871 54.081 52.037 0.287 0.000 0.627 175 A CB -0.675 18.508 19.000 0.304 0.000 0.818 175 A HN 0.487 nan 8.150 nan 0.000 0.445 176 R N -0.353 120.220 120.500 0.122 0.000 2.096 176 R HA -0.240 4.100 4.340 -0.000 0.000 0.240 176 R C 2.373 178.718 176.300 0.075 0.000 1.139 176 R CA 2.157 58.303 56.100 0.078 0.000 0.952 176 R CB -0.384 29.951 30.300 0.060 0.000 0.854 176 R HN 0.718 nan 8.270 nan 0.000 0.436 177 Q N -0.446 119.410 119.800 0.094 0.000 2.084 177 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 177 Q C 2.189 178.241 176.000 0.087 0.000 0.978 177 Q CA 1.742 57.596 55.803 0.086 0.000 0.844 177 Q CB -0.161 28.635 28.738 0.097 0.000 0.898 177 Q HN 0.473 nan 8.270 nan 0.000 0.426 178 A N 0.941 123.831 122.820 0.116 0.000 1.877 178 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 178 A C 2.072 179.667 177.584 0.019 0.000 1.186 178 A CA 1.179 53.258 52.037 0.071 0.000 0.620 178 A CB -0.669 18.337 19.000 0.010 0.000 0.822 178 A HN 0.300 nan 8.150 nan 0.000 0.443 179 I N 0.035 120.616 120.570 0.020 0.000 2.208 179 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 179 I C 1.840 177.967 176.117 0.017 0.000 1.097 179 I CA 1.629 62.935 61.300 0.011 0.000 1.363 179 I CB -0.428 37.586 38.000 0.022 0.000 1.051 179 I HN 0.262 nan 8.210 nan 0.000 0.413 180 D N 0.748 121.164 120.400 0.027 0.000 2.144 180 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 180 D C 2.267 178.580 176.300 0.022 0.000 0.978 180 D CA 1.235 55.249 54.000 0.024 0.000 0.833 180 D CB -0.149 40.667 40.800 0.027 0.000 0.961 180 D HN 0.334 nan 8.370 nan 0.000 0.470 181 I N 0.517 121.103 120.570 0.027 0.000 2.179 181 I HA -0.240 3.929 4.170 -0.000 0.000 0.242 181 I C 2.413 178.540 176.117 0.018 0.000 1.088 181 I CA 0.740 62.055 61.300 0.025 0.000 1.357 181 I CB -0.133 37.888 38.000 0.034 0.000 1.051 181 I HN -0.031 nan 8.210 nan 0.000 0.409 182 L N 0.275 121.506 121.223 0.013 0.000 2.046 182 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 182 L C 2.611 179.485 176.870 0.008 0.000 1.077 182 L CA 1.320 56.164 54.840 0.007 0.000 0.747 182 L CB -0.509 41.548 42.059 -0.004 0.000 0.896 182 L HN 0.247 nan 8.230 nan 0.000 0.432 183 E N 0.673 120.878 120.200 0.008 0.000 2.085 183 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 183 E C 1.699 178.304 176.600 0.008 0.000 0.994 183 E CA 1.910 58.315 56.400 0.008 0.000 0.801 183 E CB -0.160 29.546 29.700 0.009 0.000 0.743 183 E HN 0.411 nan 8.360 nan 0.000 0.453 184 D N -0.946 119.460 120.400 0.010 0.000 2.264 184 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 184 D C 1.693 177.999 176.300 0.010 0.000 0.966 184 D CA 0.800 54.806 54.000 0.010 0.000 0.864 184 D CB 0.002 40.809 40.800 0.012 0.000 0.933 184 D HN 0.311 nan 8.370 nan 0.000 0.499 185 L N -1.243 119.986 121.223 0.011 0.000 2.341 185 L HA 0.238 4.578 4.340 -0.000 0.000 0.214 185 L C 1.786 178.660 176.870 0.007 0.000 1.115 185 L CA 0.656 55.504 54.840 0.012 0.000 0.820 185 L CB -0.021 42.048 42.059 0.016 0.000 0.944 185 L HN 0.323 nan 8.230 nan 0.000 0.452 186 G N -0.287 108.515 108.800 0.004 0.000 2.159 186 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.227 186 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.227 186 G C 0.289 175.185 174.900 -0.007 0.000 0.986 186 G CA 0.051 45.150 45.100 -0.002 0.000 0.651 186 G HN 0.223 nan 8.290 nan 0.000 0.523 187 T N 2.908 117.460 114.554 -0.003 0.000 3.150 187 T HA 0.536 4.886 4.350 -0.000 0.000 0.383 187 T C -2.614 172.088 174.700 0.004 0.000 1.313 187 T CA -0.891 61.205 62.100 -0.007 0.000 1.235 187 T CB 2.491 71.355 68.868 -0.007 0.000 1.088 187 T HN 0.126 nan 8.240 nan 0.000 0.556 188 P HA 0.187 nan 4.420 nan 0.000 0.272 188 P C 0.123 177.432 177.300 0.015 0.000 1.223 188 P CA -0.692 62.417 63.100 0.014 0.000 0.784 188 P CB 0.478 32.191 31.700 0.021 0.000 0.923 189 C N 4.206 123.503 119.300 -0.005 0.000 2.651 189 C HA 0.091 4.551 4.460 -0.000 0.000 0.410 189 C C 1.956 176.931 174.990 -0.024 0.000 1.372 189 C CA -0.157 58.843 59.018 -0.029 0.000 1.707 189 C CB -2.065 25.649 27.740 -0.043 0.000 2.501 189 C HN 0.632 nan 8.230 nan 0.000 0.598 190 L N 6.608 127.804 121.223 -0.043 0.000 2.072 190 L HA 0.416 4.756 4.340 -0.000 0.000 0.205 190 L C 0.529 177.344 176.870 -0.092 0.000 1.079 190 L CA 1.637 56.428 54.840 -0.082 0.000 0.752 190 L CB -0.181 41.776 42.059 -0.170 0.000 0.906 190 L HN 0.788 nan 8.230 nan 0.000 0.436 191 I N -2.009 118.504 120.570 -0.094 0.000 2.908 191 I HA 0.249 4.419 4.170 -0.000 0.000 0.300 191 I C -1.527 174.635 176.117 0.076 0.000 1.385 191 I CA -0.909 60.380 61.300 -0.018 0.000 1.004 191 I CB 1.839 39.809 38.000 -0.050 0.000 1.309 191 I HN 0.116 nan 8.210 nan 0.000 0.449 192 H N 4.966 124.082 119.070 0.077 0.000 2.495 192 H HA 0.427 4.983 4.556 -0.000 0.000 0.348 192 H C -1.255 174.199 175.328 0.210 0.000 1.113 192 H CA -0.502 55.628 56.048 0.137 0.000 1.195 192 H CB 1.666 31.473 29.762 0.074 0.000 1.521 192 H HN 0.559 nan 8.280 nan 0.000 0.509 193 Q N 7.172 127.167 119.800 0.325 0.000 2.506 193 Q HA 0.342 4.682 4.340 -0.000 0.000 0.242 193 Q C -2.920 173.369 176.000 0.482 0.000 1.060 193 Q CA -2.079 53.925 55.803 0.335 0.000 0.826 193 Q CB 1.349 30.085 28.738 -0.003 0.000 1.169 193 Q HN 0.467 nan 8.270 nan 0.000 0.521 194 P HA 0.268 nan 4.420 nan 0.000 0.287 194 P C -1.433 175.810 177.300 -0.096 0.000 1.290 194 P CA -0.777 62.530 63.100 0.345 0.000 0.889 194 P CB 1.644 33.459 31.700 0.192 0.000 1.190 195 K N 1.541 121.618 120.400 -0.540 0.000 2.322 195 K HA 0.216 4.536 4.320 -0.000 0.000 0.283 195 K C -1.544 174.995 176.600 -0.101 0.000 1.042 195 K CA -0.024 55.727 56.287 -0.893 0.000 0.958 195 K CB 0.084 32.129 32.500 -0.759 0.000 0.984 195 K HN 0.473 nan 8.250 nan 0.000 0.473 196 Y N 2.260 122.458 120.300 -0.171 0.000 2.436 196 Y HA 0.289 4.838 4.550 -0.000 0.000 0.327 196 Y C -1.454 174.477 175.900 0.053 0.000 1.138 196 Y CA -0.523 57.575 58.100 -0.004 0.000 1.042 196 Y CB 1.284 39.752 38.460 0.014 0.000 1.302 196 Y HN 0.801 nan 8.280 nan 0.000 0.439 197 S N 3.977 119.589 115.700 -0.146 0.000 2.661 197 S HA 0.395 4.864 4.470 -0.000 0.000 0.268 197 S C -0.075 174.321 174.600 -0.340 0.000 1.162 197 S CA -0.770 57.279 58.200 -0.251 0.000 0.817 197 S CB 0.866 63.989 63.200 -0.129 0.000 1.141 197 S HN 0.659 nan 8.310 nan 0.000 0.477 198 L N -0.324 120.511 121.223 -0.647 0.000 2.129 198 L HA -0.038 4.301 4.340 -0.000 0.000 0.212 198 L C 1.485 178.040 176.870 -0.526 0.000 1.087 198 L CA 1.628 55.826 54.840 -1.071 0.000 0.757 198 L CB -0.550 40.760 42.059 -1.248 0.000 0.896 198 L HN 0.633 nan 8.230 nan 0.000 0.434 199 F N -1.021 118.771 119.950 -0.264 0.000 2.776 199 F HA 0.114 4.641 4.527 -0.000 0.000 0.300 199 F C 0.771 176.528 175.800 -0.071 0.000 1.116 199 F CA -0.082 57.827 58.000 -0.151 0.000 1.375 199 F CB 0.077 39.023 39.000 -0.090 0.000 1.109 199 F HN -0.036 nan 8.300 nan 0.000 0.585 200 E N 0.360 120.624 120.200 0.107 0.000 2.731 200 E HA 0.270 4.620 4.350 -0.000 0.000 0.248 200 E C 0.218 176.868 176.600 0.084 0.000 1.084 200 E CA -0.053 56.434 56.400 0.145 0.000 0.776 200 E CB 0.741 30.609 29.700 0.280 0.000 1.404 200 E HN 0.321 nan 8.360 nan 0.000 0.395 201 R N 0.519 120.848 120.500 -0.285 0.000 2.507 201 R HA 0.162 4.502 4.340 -0.000 0.000 0.298 201 R C 0.732 176.882 176.300 -0.249 0.000 0.999 201 R CA -0.104 55.963 56.100 -0.055 0.000 1.082 201 R CB 0.146 30.440 30.300 -0.011 0.000 1.246 201 R HN 0.334 nan 8.270 nan 0.000 0.553 202 W N 0.877 122.247 121.300 0.117 0.000 2.350 202 W HA -0.218 4.442 4.660 -0.000 0.000 0.289 202 W C 2.047 178.550 176.519 -0.027 0.000 1.215 202 W CA 0.988 58.358 57.345 0.042 0.000 1.236 202 W CB -0.477 29.008 29.460 0.041 0.000 1.130 202 W HN -0.011 nan 8.180 nan 0.000 0.541 203 V N -1.205 118.746 119.914 0.061 0.000 2.867 203 V HA -0.214 3.906 4.120 -0.000 0.000 0.260 203 V C 1.445 177.427 176.094 -0.186 0.000 1.099 203 V CA 2.026 64.247 62.300 -0.131 0.000 1.122 203 V CB -0.897 30.724 31.823 -0.337 0.000 0.708 203 V HN 0.290 nan 8.190 nan 0.000 0.490 204 E N 0.463 120.565 120.200 -0.162 0.000 2.482 204 E HA -0.135 4.214 4.350 -0.000 0.000 0.196 204 E C 1.610 178.179 176.600 -0.053 0.000 1.047 204 E CA 0.973 57.298 56.400 -0.125 0.000 0.869 204 E CB -0.125 29.533 29.700 -0.069 0.000 0.836 204 E HN 0.755 nan 8.360 nan 0.000 0.520 205 D N -0.700 119.698 120.400 -0.003 0.000 2.269 205 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 205 D C 1.370 177.680 176.300 0.016 0.000 0.963 205 D CA 1.463 55.485 54.000 0.037 0.000 0.864 205 D CB 0.225 41.096 40.800 0.119 0.000 0.936 205 D HN 0.231 nan 8.370 nan 0.000 0.505 206 G N -1.138 107.656 108.800 -0.011 0.000 3.976 206 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.178 206 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.178 206 G C 0.854 175.729 174.900 -0.041 0.000 0.859 206 G CA 0.232 45.323 45.100 -0.015 0.000 0.895 206 G HN 0.210 nan 8.290 nan 0.000 0.390 207 L N 1.705 122.891 121.223 -0.060 0.000 1.994 207 L HA 0.223 4.563 4.340 -0.000 0.000 0.208 207 L C 2.658 179.442 176.870 -0.143 0.000 1.071 207 L CA 2.024 56.797 54.840 -0.112 0.000 0.745 207 L CB -0.475 41.481 42.059 -0.172 0.000 0.892 207 L HN 0.283 nan 8.230 nan 0.000 0.431 208 L N -0.702 120.420 121.223 -0.168 0.000 2.042 208 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 208 L C 2.676 179.481 176.870 -0.107 0.000 1.076 208 L CA 1.231 55.971 54.840 -0.167 0.000 0.749 208 L CB -1.068 40.860 42.059 -0.218 0.000 0.893 208 L HN 0.408 nan 8.230 nan 0.000 0.432 209 A N 0.087 122.856 122.820 -0.084 0.000 1.930 209 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 209 A C 2.217 179.776 177.584 -0.042 0.000 1.175 209 A CA 1.555 53.558 52.037 -0.055 0.000 0.627 209 A CB -0.572 18.402 19.000 -0.042 0.000 0.815 209 A HN 0.344 nan 8.150 nan 0.000 0.443 210 L N -0.091 121.107 121.223 -0.041 0.000 2.017 210 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 210 L C 2.222 179.077 176.870 -0.025 0.000 1.073 210 L CA 1.743 56.569 54.840 -0.024 0.000 0.745 210 L CB -0.504 41.546 42.059 -0.016 0.000 0.894 210 L HN 0.392 nan 8.230 nan 0.000 0.432 211 L N -0.748 120.449 121.223 -0.045 0.000 2.046 211 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 211 L C 2.705 179.559 176.870 -0.027 0.000 1.077 211 L CA 1.756 56.576 54.840 -0.034 0.000 0.747 211 L CB -0.762 41.266 42.059 -0.053 0.000 0.896 211 L HN 0.484 nan 8.230 nan 0.000 0.432 212 Q N 0.504 120.282 119.800 -0.037 0.000 2.079 212 Q HA -0.271 4.069 4.340 -0.000 0.000 0.200 212 Q C 2.167 178.155 176.000 -0.020 0.000 0.974 212 Q CA 1.843 57.629 55.803 -0.029 0.000 0.840 212 Q CB -0.025 28.692 28.738 -0.036 0.000 0.898 212 Q HN 0.505 nan 8.270 nan 0.000 0.430 213 E N -0.091 120.098 120.200 -0.018 0.000 2.085 213 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 213 E C 1.338 177.935 176.600 -0.006 0.000 0.994 213 E CA 1.137 57.531 56.400 -0.010 0.000 0.801 213 E CB 0.158 29.853 29.700 -0.008 0.000 0.743 213 E HN 0.128 nan 8.360 nan 0.000 0.453 214 K N -0.793 119.605 120.400 -0.004 0.000 2.393 214 K HA 0.074 4.394 4.320 -0.000 0.000 0.193 214 K C 1.005 177.604 176.600 -0.001 0.000 1.026 214 K CA 0.765 57.052 56.287 0.001 0.000 1.064 214 K CB 0.784 33.288 32.500 0.006 0.000 0.833 214 K HN 0.355 nan 8.250 nan 0.000 0.521 215 G N 1.455 110.252 108.800 -0.005 0.000 2.147 215 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.244 215 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.244 215 G C -0.003 174.892 174.900 -0.009 0.000 1.005 215 G CA 0.216 45.312 45.100 -0.007 0.000 0.713 215 G HN 0.103 nan 8.290 nan 0.000 0.515 216 V N 0.413 120.323 119.914 -0.006 0.000 2.472 216 V HA 0.762 4.882 4.120 -0.000 0.000 0.290 216 V C 1.345 177.438 176.094 -0.001 0.000 1.037 216 V CA -0.013 62.286 62.300 -0.002 0.000 0.908 216 V CB 1.492 33.325 31.823 0.017 0.000 0.985 216 V HN 0.654 nan 8.190 nan 0.000 0.454 217 G N 3.060 111.856 108.800 -0.007 0.000 2.621 217 G HA2 0.558 4.517 3.960 -0.000 0.000 0.271 217 G HA3 0.558 4.517 3.960 -0.000 0.000 0.271 217 G C -0.218 174.711 174.900 0.047 0.000 1.236 217 G CA 0.063 45.165 45.100 0.002 0.000 0.958 217 G HN 1.015 nan 8.290 nan 0.000 0.512 218 S N -1.555 114.180 115.700 0.058 0.000 2.546 218 S HA 0.587 5.057 4.470 -0.000 0.000 0.272 218 S C -1.018 173.660 174.600 0.130 0.000 1.140 218 S CA -0.728 57.535 58.200 0.105 0.000 0.920 218 S CB 1.737 64.961 63.200 0.040 0.000 1.083 218 S HN 0.918 nan 8.310 nan 0.000 0.476 219 I N 2.326 123.012 120.570 0.194 0.000 2.468 219 I HA 0.680 4.850 4.170 -0.000 0.000 0.284 219 I C -0.192 176.067 176.117 0.237 0.000 1.038 219 I CA -0.824 60.597 61.300 0.202 0.000 1.083 219 I CB 1.217 39.353 38.000 0.227 0.000 1.223 219 I HN 1.027 nan 8.210 nan 0.000 0.443 220 A N 7.523 130.475 122.820 0.220 0.000 2.409 220 A HA 0.450 4.770 4.320 -0.000 0.000 0.267 220 A C -0.506 177.232 177.584 0.256 0.000 1.127 220 A CA -0.194 51.981 52.037 0.231 0.000 0.795 220 A CB -0.125 19.027 19.000 0.254 0.000 1.061 220 A HN 0.685 nan 8.150 nan 0.000 0.502 221 F N 1.142 121.188 119.950 0.160 0.000 2.450 221 F HA 0.633 5.160 4.527 -0.000 0.000 0.328 221 F C 0.685 176.604 175.800 0.198 0.000 1.068 221 F CA -0.515 57.572 58.000 0.145 0.000 1.007 221 F CB 0.619 39.656 39.000 0.062 0.000 1.251 221 F HN 0.577 nan 8.300 nan 0.000 0.492 222 S N 1.491 117.481 115.700 0.484 0.000 3.550 222 S HA -0.116 4.354 4.470 -0.000 0.000 0.372 222 S C -1.601 173.096 174.600 0.163 0.000 0.966 222 S CA 0.567 58.974 58.200 0.345 0.000 1.229 222 S CB -1.510 61.927 63.200 0.394 0.000 0.917 222 S HN 0.813 nan 8.310 nan 0.000 0.496 223 P HA 0.026 nan 4.420 nan 0.000 0.233 223 P C 0.693 178.003 177.300 0.017 0.000 1.167 223 P CA 0.713 63.849 63.100 0.059 0.000 0.770 223 P CB 0.059 31.807 31.700 0.079 0.000 0.837 224 L N -0.997 120.258 121.223 0.054 0.000 2.872 224 L HA 0.435 4.775 4.340 -0.000 0.000 0.245 224 L C 0.710 177.614 176.870 0.057 0.000 1.211 224 L CA -0.344 54.510 54.840 0.024 0.000 1.013 224 L CB -0.524 41.562 42.059 0.046 0.000 1.326 224 L HN -0.134 nan 8.230 nan 0.000 0.525 225 A N 0.455 123.325 122.820 0.082 0.000 2.640 225 A HA -0.143 4.177 4.320 -0.000 0.000 0.300 225 A C 1.442 179.125 177.584 0.166 0.000 1.499 225 A CA 0.782 52.911 52.037 0.152 0.000 0.759 225 A CB -1.886 17.257 19.000 0.238 0.000 1.048 225 A HN 1.057 nan 8.150 nan 0.000 0.450 226 G N -2.107 106.787 108.800 0.156 0.000 2.168 226 G HA2 0.235 4.195 3.960 -0.000 0.000 0.257 226 G HA3 0.235 4.195 3.960 -0.000 0.000 0.257 226 G C 1.153 176.108 174.900 0.092 0.000 0.997 226 G CA 0.985 46.155 45.100 0.116 0.000 0.708 226 G HN 3.024 nan 8.290 nan 0.000 0.520 227 G N -1.719 107.148 108.800 0.111 0.000 2.201 227 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.212 227 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.212 227 G C 0.975 176.003 174.900 0.214 0.000 0.994 227 G CA 1.096 46.261 45.100 0.108 0.000 0.644 227 G HN 0.835 nan 8.290 nan 0.000 0.508 228 Q N -0.428 119.535 119.800 0.272 0.000 2.119 228 Q HA 0.137 4.477 4.340 -0.000 0.000 0.201 228 Q C 1.551 177.726 176.000 0.291 0.000 0.972 228 Q CA 0.889 56.911 55.803 0.366 0.000 0.847 228 Q CB -0.011 28.896 28.738 0.281 0.000 0.903 228 Q HN 0.602 nan 8.270 nan 0.000 0.433 229 L N 2.096 123.400 121.223 0.136 0.000 2.727 229 L HA 0.125 4.465 4.340 -0.000 0.000 0.237 229 L C 0.285 177.171 176.870 0.027 0.000 1.370 229 L CA -0.277 54.569 54.840 0.010 0.000 1.248 229 L CB -0.453 41.513 42.059 -0.154 0.000 1.556 229 L HN 0.171 nan 8.230 nan 0.000 0.420 230 T N -6.543 108.053 114.554 0.070 0.000 2.654 230 T HA 0.262 4.612 4.350 -0.000 0.000 0.289 230 T C 0.425 175.134 174.700 0.015 0.000 1.062 230 T CA -0.720 61.395 62.100 0.025 0.000 1.041 230 T CB 1.408 70.277 68.868 0.001 0.000 1.417 230 T HN -0.117 nan 8.240 nan 0.000 0.510 231 D N -0.456 119.929 120.400 -0.025 0.000 2.348 231 D HA 0.032 4.671 4.640 -0.000 0.000 0.216 231 D C 1.929 178.166 176.300 -0.105 0.000 0.970 231 D CA 0.395 54.371 54.000 -0.040 0.000 0.889 231 D CB -0.249 40.526 40.800 -0.042 0.000 0.912 231 D HN 0.548 nan 8.370 nan 0.000 0.524 232 R N -0.677 119.699 120.500 -0.206 0.000 2.170 232 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 232 R C -0.002 175.868 176.300 -0.716 0.000 1.145 232 R CA 1.174 56.971 56.100 -0.504 0.000 0.984 232 R CB 0.074 29.964 30.300 -0.683 0.000 0.869 232 R HN 0.184 nan 8.270 nan 0.000 0.455 259 K N 0.906 121.197 120.400 -0.183 0.000 2.283 259 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 259 K C 2.112 178.631 176.600 -0.135 0.000 1.048 259 K CA 0.553 56.683 56.287 -0.262 0.000 0.948 259 K CB 0.186 32.410 32.500 -0.460 0.000 0.742 259 K HN 0.108 nan 8.250 nan 0.000 0.458 260 L N 1.715 122.870 121.223 -0.113 0.000 2.083 260 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 260 L C 2.130 178.999 176.870 -0.001 0.000 1.083 260 L CA 1.886 56.698 54.840 -0.047 0.000 0.752 260 L CB -0.423 41.607 42.059 -0.048 0.000 0.899 260 L HN 0.072 nan 8.230 nan 0.000 0.433 261 E N -0.111 120.078 120.200 -0.018 0.000 2.106 261 E HA -0.206 4.143 4.350 -0.000 0.000 0.192 261 E C 2.119 178.729 176.600 0.017 0.000 0.984 261 E CA 1.565 57.963 56.400 -0.002 0.000 0.806 261 E CB -0.104 29.588 29.700 -0.014 0.000 0.750 261 E HN 0.492 nan 8.360 nan 0.000 0.458 262 K N -0.297 120.117 120.400 0.023 0.000 2.057 262 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 262 K C 2.147 178.821 176.600 0.123 0.000 1.050 262 K CA 1.317 57.652 56.287 0.079 0.000 0.935 262 K CB -0.139 32.433 32.500 0.119 0.000 0.715 262 K HN 0.023 nan 8.250 nan 0.000 0.439 263 V N 1.645 121.651 119.914 0.153 0.000 2.295 263 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 263 V C 2.282 178.421 176.094 0.074 0.000 1.049 263 V CA 1.711 64.097 62.300 0.142 0.000 1.024 263 V CB -0.494 31.429 31.823 0.167 0.000 0.648 263 V HN 0.292 nan 8.190 nan 0.000 0.447 264 R N -0.262 120.274 120.500 0.059 0.000 2.073 264 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 264 R C 2.552 178.867 176.300 0.026 0.000 1.134 264 R CA 1.633 57.756 56.100 0.039 0.000 0.952 264 R CB -0.387 29.932 30.300 0.031 0.000 0.850 264 R HN 0.475 nan 8.270 nan 0.000 0.433 265 R N 0.536 121.050 120.500 0.023 0.000 2.096 265 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 265 R C 2.371 178.675 176.300 0.006 0.000 1.127 265 R CA 1.172 57.280 56.100 0.014 0.000 0.968 265 R CB -0.369 29.939 30.300 0.012 0.000 0.861 265 R HN 0.206 nan 8.270 nan 0.000 0.440 266 L N 0.531 121.754 121.223 -0.000 0.000 2.093 266 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 266 L C 2.191 179.053 176.870 -0.013 0.000 1.085 266 L CA 1.108 55.930 54.840 -0.029 0.000 0.755 266 L CB -0.451 41.556 42.059 -0.086 0.000 0.904 266 L HN 0.204 nan 8.230 nan 0.000 0.435 267 N N 0.301 119.001 118.700 0.000 0.000 2.223 267 N HA -0.202 4.537 4.740 -0.000 0.000 0.185 267 N C 1.710 177.224 175.510 0.006 0.000 1.016 267 N CA 1.293 54.346 53.050 0.005 0.000 0.863 267 N CB 0.104 38.600 38.487 0.016 0.000 0.983 267 N HN 0.318 nan 8.380 nan 0.000 0.429 268 E N -0.594 119.611 120.200 0.008 0.000 2.106 268 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 268 E C 1.715 178.319 176.600 0.007 0.000 0.984 268 E CA 0.687 57.092 56.400 0.007 0.000 0.806 268 E CB -0.111 29.594 29.700 0.008 0.000 0.750 268 E HN 0.291 nan 8.360 nan 0.000 0.458 269 L N 0.930 122.160 121.223 0.010 0.000 2.056 269 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 269 L C 2.154 179.033 176.870 0.015 0.000 1.078 269 L CA 1.889 56.740 54.840 0.018 0.000 0.749 269 L CB -0.617 41.462 42.059 0.032 0.000 0.901 269 L HN 0.030 nan 8.230 nan 0.000 0.433 270 A N -0.244 122.584 122.820 0.014 0.000 1.877 270 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 270 A C 2.489 180.070 177.584 -0.005 0.000 1.186 270 A CA 1.917 53.959 52.037 0.008 0.000 0.620 270 A CB -1.266 17.739 19.000 0.009 0.000 0.822 270 A HN 0.586 nan 8.150 nan 0.000 0.443 271 A N 0.021 122.840 122.820 -0.002 0.000 1.917 271 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 271 A C 2.213 179.792 177.584 -0.009 0.000 1.182 271 A CA 1.814 53.848 52.037 -0.005 0.000 0.633 271 A CB -0.506 18.493 19.000 -0.002 0.000 0.819 271 A HN 0.583 nan 8.150 nan 0.000 0.448 272 R N -0.842 119.654 120.500 -0.007 0.000 2.120 272 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 272 R C 2.048 178.335 176.300 -0.022 0.000 1.123 272 R CA 1.404 57.498 56.100 -0.011 0.000 0.975 272 R CB -0.226 30.071 30.300 -0.005 0.000 0.866 272 R HN 0.466 nan 8.270 nan 0.000 0.446 273 R N -0.201 120.281 120.500 -0.030 0.000 2.313 273 R HA 0.078 4.418 4.340 -0.000 0.000 0.199 273 R C 0.715 176.985 176.300 -0.050 0.000 0.958 273 R CA 0.537 56.604 56.100 -0.056 0.000 1.047 273 R CB 0.448 30.695 30.300 -0.087 0.000 0.955 273 R HN 0.379 nan 8.270 nan 0.000 0.481 274 G N 1.925 110.706 108.800 -0.032 0.000 2.176 274 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.252 274 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.252 274 G C -0.231 174.655 174.900 -0.024 0.000 1.024 274 G CA 0.626 45.711 45.100 -0.026 0.000 0.755 274 G HN 0.500 nan 8.290 nan 0.000 0.507 275 Q N -1.214 118.573 119.800 -0.022 0.000 2.456 275 Q HA 0.708 5.048 4.340 -0.000 0.000 0.283 275 Q C -0.284 175.713 176.000 -0.005 0.000 1.084 275 Q CA -1.315 54.479 55.803 -0.014 0.000 0.801 275 Q CB 1.641 30.368 28.738 -0.019 0.000 1.434 275 Q HN 0.192 nan 8.270 nan 0.000 0.419 276 K N 0.644 121.043 120.400 -0.001 0.000 2.276 276 K HA 0.025 4.345 4.320 -0.000 0.000 0.259 276 K C 0.781 177.384 176.600 0.005 0.000 1.001 276 K CA -0.371 55.917 56.287 0.001 0.000 0.927 276 K CB 0.590 33.091 32.500 0.002 0.000 0.969 276 K HN 0.547 nan 8.250 nan 0.000 0.490 277 L N 2.445 123.669 121.223 0.002 0.000 2.042 277 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 277 L C 2.285 179.151 176.870 -0.006 0.000 1.076 277 L CA 2.164 57.002 54.840 -0.004 0.000 0.749 277 L CB -0.837 41.218 42.059 -0.006 0.000 0.893 277 L HN 0.853 nan 8.230 nan 0.000 0.432 278 S N -1.284 114.416 115.700 0.001 0.000 2.370 278 S HA -0.283 4.187 4.470 -0.000 0.000 0.226 278 S C 1.876 176.489 174.600 0.022 0.000 1.033 278 S CA 1.384 59.587 58.200 0.006 0.000 1.011 278 S CB -0.748 62.459 63.200 0.012 0.000 0.852 278 S HN 0.704 nan 8.310 nan 0.000 0.457 279 Q N 0.314 120.130 119.800 0.026 0.000 2.050 279 Q HA 0.001 4.341 4.340 -0.000 0.000 0.202 279 Q C 2.349 178.393 176.000 0.072 0.000 0.980 279 Q CA 1.620 57.447 55.803 0.039 0.000 0.840 279 Q CB -0.298 28.453 28.738 0.022 0.000 0.898 279 Q HN 0.665 nan 8.270 nan 0.000 0.424 280 M N 0.140 119.786 119.600 0.076 0.000 2.175 280 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 280 M C 2.024 178.454 176.300 0.217 0.000 1.063 280 M CA 1.491 56.892 55.300 0.169 0.000 1.119 280 M CB -0.053 32.628 32.600 0.134 0.000 1.377 280 M HN 0.245 nan 8.290 nan 0.000 0.415 281 A N 0.659 123.521 122.820 0.070 0.000 1.898 281 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 281 A C 1.969 179.603 177.584 0.083 0.000 1.181 281 A CA 1.317 53.352 52.037 -0.003 0.000 0.620 281 A CB -0.858 18.076 19.000 -0.110 0.000 0.819 281 A HN 0.583 nan 8.150 nan 0.000 0.442 282 L N -0.884 120.391 121.223 0.087 0.000 2.056 282 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 282 L C 3.112 180.062 176.870 0.133 0.000 1.078 282 L CA 0.993 55.888 54.840 0.091 0.000 0.749 282 L CB -0.633 41.468 42.059 0.070 0.000 0.901 282 L HN 0.425 nan 8.230 nan 0.000 0.433 283 A N -0.454 122.483 122.820 0.195 0.000 1.908 283 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 283 A C 2.028 179.814 177.584 0.337 0.000 1.181 283 A CA 1.722 53.925 52.037 0.277 0.000 0.627 283 A CB -1.107 18.084 19.000 0.318 0.000 0.818 283 A HN 0.646 nan 8.150 nan 0.000 0.445 284 W N 0.484 121.824 121.300 0.067 0.000 2.363 284 W HA -0.162 4.498 4.660 -0.000 0.000 0.296 284 W C 1.884 178.241 176.519 -0.269 0.000 1.212 284 W CA 2.072 59.201 57.345 -0.359 0.000 1.260 284 W CB -0.183 28.998 29.460 -0.465 0.000 1.131 284 W HN 0.102 nan 8.180 nan 0.000 0.530 285 V N 1.206 121.113 119.914 -0.013 0.000 2.490 285 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 285 V C 1.764 177.774 176.094 -0.140 0.000 1.061 285 V CA 1.568 63.752 62.300 -0.194 0.000 1.064 285 V CB -0.681 31.104 31.823 -0.063 0.000 0.670 285 V HN 0.186 nan 8.190 nan 0.000 0.461 286 L N 0.775 121.954 121.223 -0.074 0.000 2.791 286 L HA 0.175 4.515 4.340 -0.000 0.000 0.239 286 L C 2.231 179.061 176.870 -0.066 0.000 1.203 286 L CA -0.041 54.777 54.840 -0.038 0.000 1.002 286 L CB -0.374 41.696 42.059 0.017 0.000 1.295 286 L HN 0.381 nan 8.230 nan 0.000 0.504 287 R N -0.007 120.378 120.500 -0.191 0.000 2.293 287 R HA -0.077 4.263 4.340 -0.000 0.000 0.219 287 R C 0.629 176.867 176.300 -0.103 0.000 1.091 287 R CA 0.835 56.846 56.100 -0.147 0.000 1.004 287 R CB -0.155 29.900 30.300 -0.408 0.000 0.865 287 R HN 0.531 nan 8.270 nan 0.000 0.469 288 N N 0.083 118.713 118.700 -0.116 0.000 3.513 288 N HA -0.001 4.739 4.740 -0.000 0.000 0.351 288 N C -0.942 174.538 175.510 -0.049 0.000 1.624 288 N CA -0.124 52.881 53.050 -0.075 0.000 0.712 288 N CB 1.420 39.850 38.487 -0.095 0.000 2.106 288 N HN 0.060 nan 8.380 nan 0.000 0.649 289 D N -0.863 119.512 120.400 -0.042 0.000 2.342 289 D HA 0.008 4.647 4.640 -0.000 0.000 0.221 289 D C 0.455 176.733 176.300 -0.037 0.000 1.101 289 D CA 0.014 53.997 54.000 -0.030 0.000 0.837 289 D CB -0.585 40.202 40.800 -0.021 0.000 0.938 289 D HN 0.496 nan 8.370 nan 0.000 0.508 290 N N 0.198 118.865 118.700 -0.056 0.000 2.336 290 N HA -0.001 4.739 4.740 -0.000 0.000 0.189 290 N C -0.440 175.035 175.510 -0.059 0.000 1.113 290 N CA -0.144 52.866 53.050 -0.067 0.000 0.858 290 N CB 0.374 38.803 38.487 -0.096 0.000 0.970 290 N HN 0.068 nan 8.380 nan 0.000 0.471 291 V N 0.253 120.151 119.914 -0.026 0.000 2.638 291 V HA 0.255 4.375 4.120 -0.000 0.000 0.306 291 V C 0.680 176.790 176.094 0.026 0.000 1.052 291 V CA -0.640 61.668 62.300 0.013 0.000 0.885 291 V CB 1.792 33.662 31.823 0.077 0.000 0.999 291 V HN 0.092 nan 8.190 nan 0.000 0.424 292 T N 1.629 116.206 114.554 0.037 0.000 2.809 292 T HA 0.017 4.367 4.350 -0.000 0.000 0.260 292 T C 0.724 175.454 174.700 0.050 0.000 1.039 292 T CA 1.405 63.526 62.100 0.036 0.000 1.141 292 T CB 0.121 69.007 68.868 0.030 0.000 0.869 292 T HN 0.612 nan 8.240 nan 0.000 0.437 293 S N -0.068 115.679 115.700 0.077 0.000 2.607 293 S HA 0.588 5.058 4.470 -0.000 0.000 0.273 293 S C -1.638 173.028 174.600 0.110 0.000 1.148 293 S CA -0.899 57.352 58.200 0.086 0.000 0.833 293 S CB 1.703 64.967 63.200 0.107 0.000 1.130 293 S HN 0.299 nan 8.310 nan 0.000 0.470 294 V N 1.561 121.534 119.914 0.099 0.000 2.513 294 V HA 0.811 4.931 4.120 -0.000 0.000 0.299 294 V C -0.836 175.327 176.094 0.115 0.000 1.035 294 V CA -0.839 61.530 62.300 0.114 0.000 0.889 294 V CB 1.214 33.092 31.823 0.092 0.000 0.988 294 V HN 0.724 nan 8.190 nan 0.000 0.440 295 L N 6.920 128.229 121.223 0.144 0.000 2.264 295 L HA 0.634 4.974 4.340 -0.000 0.000 0.287 295 L C -0.129 176.828 176.870 0.145 0.000 1.039 295 L CA -0.238 54.677 54.840 0.125 0.000 0.829 295 L CB 0.644 42.789 42.059 0.143 0.000 1.211 295 L HN 0.822 nan 8.230 nan 0.000 0.427 296 I N 1.290 121.927 120.570 0.113 0.000 2.677 296 I HA 0.879 5.049 4.170 -0.000 0.000 0.305 296 I C 0.516 176.722 176.117 0.148 0.000 0.988 296 I CA -0.509 60.868 61.300 0.129 0.000 1.260 296 I CB 1.417 39.477 38.000 0.101 0.000 1.410 296 I HN 0.595 nan 8.210 nan 0.000 0.523 297 G N 2.198 111.096 108.800 0.164 0.000 2.441 297 G HA2 0.793 4.753 3.960 -0.000 0.000 0.334 297 G HA3 0.793 4.753 3.960 -0.000 0.000 0.334 297 G C -1.334 173.654 174.900 0.146 0.000 1.161 297 G CA -0.628 44.578 45.100 0.177 0.000 0.935 297 G HN 1.103 nan 8.290 nan 0.000 0.488 298 A N -0.317 122.602 122.820 0.165 0.000 2.589 298 A HA 0.674 4.994 4.320 -0.000 0.000 0.296 298 A C 0.390 178.020 177.584 0.076 0.000 1.062 298 A CA 0.250 52.356 52.037 0.114 0.000 0.686 298 A CB 1.315 20.394 19.000 0.132 0.000 1.282 298 A HN 1.585 nan 8.150 nan 0.000 0.404 299 S N 0.123 115.832 115.700 0.016 0.000 2.520 299 S HA 0.274 4.744 4.470 -0.000 0.000 0.219 299 S C 0.379 174.955 174.600 -0.040 0.000 1.028 299 S CA 0.434 58.612 58.200 -0.037 0.000 0.921 299 S CB -0.241 62.927 63.200 -0.053 0.000 0.844 299 S HN 0.944 nan 8.310 nan 0.000 0.495 300 K N 0.060 120.455 120.400 -0.009 0.000 2.502 300 K HA 0.544 4.864 4.320 -0.000 0.000 0.257 300 K C -3.076 173.536 176.600 0.021 0.000 0.938 300 K CA -2.089 54.194 56.287 -0.006 0.000 0.819 300 K CB 1.573 34.064 32.500 -0.014 0.000 1.333 300 K HN -0.305 nan 8.250 nan 0.000 0.434 301 P HA -0.266 nan 4.420 nan 0.000 0.217 301 P C 1.307 178.631 177.300 0.040 0.000 1.148 301 P CA 1.837 64.964 63.100 0.044 0.000 0.828 301 P CB 0.092 31.815 31.700 0.038 0.000 0.783 302 S N -0.808 114.906 115.700 0.024 0.000 2.419 302 S HA -0.246 4.224 4.470 -0.000 0.000 0.235 302 S C 1.962 176.577 174.600 0.024 0.000 1.019 302 S CA 1.091 59.303 58.200 0.020 0.000 0.982 302 S CB -1.236 61.969 63.200 0.008 0.000 0.789 302 S HN 0.259 nan 8.310 nan 0.000 0.490 303 Q N 0.715 120.532 119.800 0.028 0.000 2.119 303 Q HA 0.094 4.434 4.340 -0.000 0.000 0.201 303 Q C 2.191 178.220 176.000 0.048 0.000 0.972 303 Q CA 1.507 57.330 55.803 0.033 0.000 0.847 303 Q CB -0.434 28.325 28.738 0.035 0.000 0.903 303 Q HN 0.637 nan 8.270 nan 0.000 0.433 304 I N 0.657 121.265 120.570 0.062 0.000 2.202 304 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 304 I C 1.937 178.088 176.117 0.055 0.000 1.091 304 I CA 1.191 62.535 61.300 0.074 0.000 1.368 304 I CB -0.264 37.798 38.000 0.104 0.000 1.058 304 I HN 0.208 nan 8.210 nan 0.000 0.410 305 E N 0.954 121.182 120.200 0.046 0.000 2.085 305 E HA -0.241 4.108 4.350 -0.000 0.000 0.194 305 E C 1.739 178.355 176.600 0.026 0.000 0.994 305 E CA 1.493 57.913 56.400 0.033 0.000 0.801 305 E CB -0.095 29.621 29.700 0.027 0.000 0.743 305 E HN 0.432 nan 8.360 nan 0.000 0.453 306 D N 0.391 120.806 120.400 0.025 0.000 2.097 306 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 306 D C 1.907 178.222 176.300 0.024 0.000 0.989 306 D CA 1.415 55.427 54.000 0.020 0.000 0.827 306 D CB -0.364 40.447 40.800 0.018 0.000 0.966 306 D HN 0.182 nan 8.370 nan 0.000 0.456 307 A N 0.524 123.364 122.820 0.032 0.000 1.883 307 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 307 A C 2.515 180.115 177.584 0.027 0.000 1.186 307 A CA 1.443 53.501 52.037 0.035 0.000 0.624 307 A CB -0.830 18.197 19.000 0.046 0.000 0.822 307 A HN 0.159 nan 8.150 nan 0.000 0.444 308 V N 0.014 119.942 119.914 0.024 0.000 2.490 308 V HA -0.166 3.954 4.120 -0.000 0.000 0.250 308 V C 2.670 178.769 176.094 0.008 0.000 1.061 308 V CA 1.732 64.039 62.300 0.011 0.000 1.064 308 V CB -1.326 30.504 31.823 0.012 0.000 0.670 308 V HN 0.638 nan 8.190 nan 0.000 0.461 309 G N 0.753 109.561 108.800 0.012 0.000 2.535 309 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.218 309 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.218 309 G C 1.483 176.386 174.900 0.006 0.000 1.122 309 G CA 0.956 46.060 45.100 0.007 0.000 0.769 309 G HN 0.671 nan 8.290 nan 0.000 0.549 310 M N -0.190 119.418 119.600 0.012 0.000 2.358 310 M HA 0.193 4.673 4.480 -0.000 0.000 0.264 310 M C 1.911 178.216 176.300 0.008 0.000 1.064 310 M CA 1.342 56.652 55.300 0.017 0.000 1.093 310 M CB -0.610 32.012 32.600 0.038 0.000 1.401 310 M HN 0.052 nan 8.290 nan 0.000 0.440 311 L N 0.521 121.746 121.223 0.003 0.000 2.261 311 L HA -0.084 4.256 4.340 -0.000 0.000 0.216 311 L C 2.728 179.592 176.870 -0.008 0.000 1.114 311 L CA 0.861 55.700 54.840 -0.003 0.000 0.777 311 L CB -1.103 40.951 42.059 -0.010 0.000 0.910 311 L HN 0.587 nan 8.230 nan 0.000 0.440 312 A N -0.630 122.183 122.820 -0.011 0.000 2.119 312 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 312 A C 1.048 178.611 177.584 -0.034 0.000 1.153 312 A CA 0.907 52.933 52.037 -0.018 0.000 0.692 312 A CB -0.350 18.641 19.000 -0.015 0.000 0.799 312 A HN 0.560 nan 8.150 nan 0.000 0.458 313 N N -0.901 117.771 118.700 -0.047 0.000 2.751 313 N HA 0.219 4.959 4.740 -0.000 0.000 0.238 313 N C 0.073 175.512 175.510 -0.119 0.000 1.351 313 N CA -0.317 52.678 53.050 -0.091 0.000 0.751 313 N CB 0.321 38.742 38.487 -0.111 0.000 1.342 313 N HN 0.176 nan 8.380 nan 0.000 0.540 314 R N 0.728 121.179 120.500 -0.082 0.000 2.290 314 R HA 0.213 4.553 4.340 -0.000 0.000 0.197 314 R C 0.132 176.406 176.300 -0.044 0.000 0.913 314 R CA 0.188 56.273 56.100 -0.026 0.000 1.040 314 R CB 0.561 30.875 30.300 0.023 0.000 0.992 314 R HN 0.311 nan 8.270 nan 0.000 0.500 315 R N 0.329 120.739 120.500 -0.150 0.000 2.459 315 R HA 0.304 4.644 4.340 -0.000 0.000 0.281 315 R C -0.973 175.136 176.300 -0.318 0.000 1.050 315 R CA -0.079 55.961 56.100 -0.101 0.000 1.055 315 R CB 0.798 31.064 30.300 -0.056 0.000 1.045 315 R HN -0.163 nan 8.270 nan 0.000 0.495 316 F N 0.359 120.315 119.950 0.010 0.000 2.539 316 F HA 0.216 4.743 4.527 -0.000 0.000 0.318 316 F C 0.472 176.283 175.800 0.018 0.000 1.135 316 F CA -0.744 57.272 58.000 0.028 0.000 0.915 316 F CB 1.940 40.969 39.000 0.049 0.000 1.176 316 F HN 0.500 nan 8.300 nan 0.000 0.440 317 S N 1.521 117.316 115.700 0.158 0.000 2.614 317 S HA 0.555 5.025 4.470 -0.000 0.000 0.265 317 S C 1.151 175.823 174.600 0.121 0.000 1.303 317 S CA -0.223 58.039 58.200 0.103 0.000 1.000 317 S CB 1.529 64.765 63.200 0.060 0.000 0.935 317 S HN 0.816 nan 8.310 nan 0.000 0.551 318 A N 1.541 124.409 122.820 0.079 0.000 1.978 318 A HA 0.123 4.442 4.320 -0.000 0.000 0.220 318 A C 2.353 179.979 177.584 0.071 0.000 1.170 318 A CA 1.769 53.847 52.037 0.068 0.000 0.636 318 A CB -1.638 17.388 19.000 0.044 0.000 0.810 318 A HN 1.320 nan 8.150 nan 0.000 0.448 319 A N -0.261 122.598 122.820 0.065 0.000 1.902 319 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 319 A C 1.931 179.564 177.584 0.081 0.000 1.181 319 A CA 1.662 53.734 52.037 0.059 0.000 0.623 319 A CB -0.495 18.532 19.000 0.045 0.000 0.818 319 A HN 0.626 nan 8.150 nan 0.000 0.443 320 E N -0.880 119.389 120.200 0.116 0.000 2.077 320 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 320 E C 2.083 178.798 176.600 0.193 0.000 0.989 320 E CA 1.336 57.838 56.400 0.171 0.000 0.800 320 E CB -0.324 29.524 29.700 0.246 0.000 0.746 320 E HN 0.685 nan 8.360 nan 0.000 0.452 321 C N 0.552 119.963 119.300 0.185 0.000 2.446 321 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 321 C C 2.880 177.929 174.990 0.100 0.000 1.275 321 C CA 0.781 59.887 59.018 0.147 0.000 1.727 321 C CB -0.927 26.877 27.740 0.107 0.000 2.010 321 C HN 0.519 nan 8.230 nan 0.000 0.486 322 A N 0.284 123.151 122.820 0.077 0.000 1.902 322 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 322 A C 2.120 179.730 177.584 0.044 0.000 1.181 322 A CA 1.982 54.050 52.037 0.052 0.000 0.623 322 A CB -0.686 18.339 19.000 0.043 0.000 0.818 322 A HN 0.725 nan 8.150 nan 0.000 0.443 323 E N -0.255 119.976 120.200 0.052 0.000 2.077 323 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 323 E C 1.867 178.482 176.600 0.024 0.000 0.989 323 E CA 1.212 57.635 56.400 0.039 0.000 0.800 323 E CB -0.210 29.519 29.700 0.048 0.000 0.746 323 E HN 0.673 nan 8.360 nan 0.000 0.452 324 I N 1.309 121.897 120.570 0.030 0.000 2.179 324 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 324 I C 1.955 178.044 176.117 -0.047 0.000 1.088 324 I CA 1.253 62.534 61.300 -0.032 0.000 1.357 324 I CB -0.269 37.694 38.000 -0.061 0.000 1.051 324 I HN 0.112 nan 8.210 nan 0.000 0.409 325 D N 1.164 121.562 120.400 -0.003 0.000 2.104 325 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 325 D C 2.243 178.539 176.300 -0.008 0.000 0.994 325 D CA 1.666 55.664 54.000 -0.003 0.000 0.830 325 D CB -0.377 40.439 40.800 0.026 0.000 0.959 325 D HN 0.354 nan 8.370 nan 0.000 0.452 326 A N 0.871 123.692 122.820 0.002 0.000 1.892 326 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 326 A C 2.422 180.004 177.584 -0.005 0.000 1.188 326 A CA 1.463 53.501 52.037 0.002 0.000 0.631 326 A CB -0.925 18.079 19.000 0.007 0.000 0.822 326 A HN 0.255 nan 8.150 nan 0.000 0.447 327 I N -0.523 120.042 120.570 -0.009 0.000 2.208 327 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 327 I C 2.432 178.547 176.117 -0.004 0.000 1.097 327 I CA 1.256 62.551 61.300 -0.008 0.000 1.363 327 I CB -0.401 37.591 38.000 -0.015 0.000 1.051 327 I HN 0.309 nan 8.210 nan 0.000 0.413 328 L N 0.687 121.900 121.223 -0.018 0.000 2.046 328 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 328 L C 2.394 179.257 176.870 -0.010 0.000 1.077 328 L CA 1.460 56.297 54.840 -0.005 0.000 0.747 328 L CB -0.600 41.429 42.059 -0.050 0.000 0.896 328 L HN 0.410 nan 8.230 nan 0.000 0.432 329 E N 0.069 120.261 120.200 -0.014 0.000 2.476 329 E HA 0.053 4.403 4.350 -0.000 0.000 0.191 329 E C 1.213 177.806 176.600 -0.011 0.000 1.064 329 E CA 0.575 56.967 56.400 -0.013 0.000 0.866 329 E CB 0.125 29.819 29.700 -0.010 0.000 0.952 329 E HN 0.403 nan 8.360 nan 0.000 0.492 330 G N 1.849 110.642 108.800 -0.011 0.000 2.143 330 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.248 330 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.248 330 G C 0.256 175.151 174.900 -0.007 0.000 0.991 330 G CA 0.374 45.467 45.100 -0.012 0.000 0.689 330 G HN 0.286 nan 8.290 nan 0.000 0.522 331 R N 0.000 120.498 120.500 -0.004 0.000 2.786 331 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 331 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 331 R CB 0.000 30.301 30.300 0.001 0.000 0.687 331 R HN 0.000 nan 8.270 nan 0.000 0.535