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 3b9o_1_B DATA FIRST_RESID 3 DATA SEQUENCE KKIHINAFEM NCVGHIAHGL WRHPENQRHR YTDLNYWTEL AQLLEKGKFD DATA SEQUENCE ALFLADVVGI YDVYRQSRDT AVREAVQIPV NDPLMLISAM AYVTKHLAFA DATA SEQUENCE VTFSTTYEHP YGHARRMSTL DHLTKGRIAW NVVTSHLPSA DKNFGIKKIL DATA SEQUENCE EHDERYDLAD EYLEVCYKLW EGSWEDNAVI RDIENNIYTD PSKVHEINHS DATA SEQUENCE GKYFEVPGPH LCEPSPQRTP VIYQAGMSER GREFAAKHAE CVFLGGKDVE DATA SEQUENCE TLKFFVDDIR KRAKKYGRNP DHIKMFAGIC VIVGKTHDEA MEKLNSFQKY DATA SEQUENCE WSLEGHLAHY GGGTGYDLSK YSSNDYIGSI SVGEIINNMS KLDGKWFKLS DATA SEQUENCE VGTPKKVADE MQYLVEEAGI DGFNLVQYVS PGTFVDFIEL VVPELQKRGL DATA SEQUENCE YRVDYEEGTY REKLFGKGNY RLPDDHIAAR YRN 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.537 176.600 -0.105 0.000 0.988 3 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 3 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 4 K N 2.257 122.554 120.400 -0.171 0.000 2.270 4 K HA 0.331 4.651 4.320 -0.000 0.000 0.276 4 K C 0.196 176.608 176.600 -0.313 0.000 1.023 4 K CA -0.275 55.873 56.287 -0.231 0.000 0.955 4 K CB 1.325 33.636 32.500 -0.315 0.000 0.975 4 K HN 0.156 nan 8.250 nan 0.000 0.471 5 I N 4.410 124.882 120.570 -0.164 0.000 2.337 5 I HA 0.019 4.189 4.170 -0.000 0.000 0.291 5 I C 0.784 176.823 176.117 -0.130 0.000 1.046 5 I CA -0.391 60.862 61.300 -0.078 0.000 1.324 5 I CB 0.199 38.296 38.000 0.161 0.000 1.409 5 I HN 0.235 nan 8.210 nan 0.000 0.494 6 H N 7.009 126.058 119.070 -0.035 0.000 2.848 6 H HA 0.257 4.813 4.556 -0.000 0.000 0.317 6 H C -0.198 175.256 175.328 0.210 0.000 1.046 6 H CA -0.024 56.064 56.048 0.067 0.000 1.470 6 H CB 1.139 30.981 29.762 0.133 0.000 1.483 6 H HN 0.299 nan 8.280 nan 0.000 0.548 7 I N 4.182 124.907 120.570 0.258 0.000 2.389 7 I HA 0.128 4.298 4.170 -0.000 0.000 0.288 7 I C 0.155 176.368 176.117 0.160 0.000 0.999 7 I CA -0.769 60.632 61.300 0.168 0.000 1.129 7 I CB 1.334 39.324 38.000 -0.016 0.000 1.288 7 I HN 0.490 nan 8.210 nan 0.000 0.444 8 N N 4.093 122.921 118.700 0.213 0.000 2.417 8 N HA 0.574 5.314 4.740 -0.000 0.000 0.300 8 N C -0.272 175.397 175.510 0.264 0.000 1.102 8 N CA -0.528 52.658 53.050 0.227 0.000 0.886 8 N CB 2.316 40.851 38.487 0.079 0.000 1.203 8 N HN 0.635 nan 8.380 nan 0.000 0.496 9 A N 1.533 124.497 122.820 0.239 0.000 2.309 9 A HA 0.334 4.654 4.320 -0.000 0.000 0.290 9 A C -0.631 177.162 177.584 0.350 0.000 1.206 9 A CA -0.346 51.685 52.037 -0.009 0.000 0.850 9 A CB -0.447 18.053 19.000 -0.833 0.000 1.118 9 A HN 0.526 nan 8.150 nan 0.000 0.523 10 F N 2.768 122.904 119.950 0.311 0.000 2.424 10 F HA 0.488 5.015 4.527 -0.000 0.000 0.356 10 F C 0.307 176.400 175.800 0.489 0.000 1.110 10 F CA -0.011 58.172 58.000 0.305 0.000 1.161 10 F CB 0.566 39.627 39.000 0.103 0.000 1.115 10 F HN 0.607 nan 8.300 nan 0.000 0.507 11 E N 5.130 125.466 120.200 0.228 0.000 2.456 11 E HA 0.526 4.876 4.350 -0.000 0.000 0.276 11 E C -1.468 175.013 176.600 -0.199 0.000 0.981 11 E CA -0.821 55.689 56.400 0.184 0.000 0.814 11 E CB 2.662 32.611 29.700 0.415 0.000 1.382 11 E HN 0.737 nan 8.360 nan 0.000 0.459 12 M N 1.125 120.616 119.600 -0.182 0.000 2.471 12 M HA 0.318 4.798 4.480 -0.000 0.000 0.284 12 M C -1.418 174.926 176.300 0.072 0.000 1.203 12 M CA -0.284 54.842 55.300 -0.290 0.000 0.915 12 M CB 1.903 33.979 32.600 -0.873 0.000 1.734 12 M HN 0.397 nan 8.290 nan 0.000 0.485 13 N N 3.654 122.374 118.700 0.033 0.000 3.103 13 N HA 0.357 5.097 4.740 -0.000 0.000 0.305 13 N C -1.173 174.392 175.510 0.092 0.000 1.232 13 N CA -0.257 52.883 53.050 0.150 0.000 1.190 13 N CB -0.044 38.386 38.487 -0.095 0.000 1.461 13 N HN 0.630 nan 8.380 nan 0.000 0.538 14 C N -2.086 117.166 119.300 -0.080 0.000 3.253 14 C HA 0.350 4.810 4.460 -0.000 0.000 0.362 14 C C 1.327 175.942 174.990 -0.625 0.000 1.487 14 C CA -0.828 57.839 59.018 -0.586 0.000 1.179 14 C CB 0.408 27.963 27.740 -0.309 0.000 1.660 14 C HN 0.103 nan 8.230 nan 0.000 0.438 15 V N 1.401 120.933 119.914 -0.636 0.000 2.326 15 V HA 0.322 4.442 4.120 -0.000 0.000 0.237 15 V C 1.675 177.698 176.094 -0.119 0.000 1.044 15 V CA 1.860 63.955 62.300 -0.341 0.000 1.035 15 V CB -0.911 30.711 31.823 -0.336 0.000 0.675 15 V HN 1.262 nan 8.190 nan 0.000 0.470 16 G N -1.516 107.245 108.800 -0.066 0.000 2.356 16 G HA2 0.407 4.367 3.960 -0.000 0.000 0.312 16 G HA3 0.407 4.367 3.960 -0.000 0.000 0.312 16 G C 0.075 175.057 174.900 0.137 0.000 1.096 16 G CA -0.096 45.063 45.100 0.098 0.000 0.950 16 G HN 0.502 nan 8.290 nan 0.000 0.428 17 H N 2.223 121.253 119.070 -0.067 0.000 2.320 17 H HA 0.192 4.748 4.556 -0.000 0.000 0.321 17 H C 1.111 176.416 175.328 -0.037 0.000 1.141 17 H CA 0.094 56.117 56.048 -0.042 0.000 1.670 17 H CB 0.575 30.290 29.762 -0.078 0.000 1.515 17 H HN 0.395 nan 8.280 nan 0.000 0.638 18 I N 0.654 121.073 120.570 -0.252 0.000 3.194 18 I HA 0.187 4.357 4.170 -0.000 0.000 0.271 18 I C 1.105 176.977 176.117 -0.409 0.000 1.150 18 I CA 0.511 61.705 61.300 -0.177 0.000 1.440 18 I CB -0.634 37.382 38.000 0.026 0.000 1.276 18 I HN 0.199 nan 8.210 nan 0.000 0.457 19 A N 1.641 124.294 122.820 -0.277 0.000 2.923 19 A HA 0.301 4.620 4.320 -0.000 0.000 0.306 19 A C -0.518 176.836 177.584 -0.382 0.000 1.542 19 A CA -0.235 51.741 52.037 -0.100 0.000 1.225 19 A CB -1.401 17.820 19.000 0.369 0.000 1.147 19 A HN 0.383 nan 8.150 nan 0.000 0.542 20 H N 0.030 118.772 119.070 -0.546 0.000 2.815 20 H HA 0.391 4.947 4.556 -0.000 0.000 0.350 20 H C 1.527 176.709 175.328 -0.242 0.000 1.080 20 H CA 1.243 57.001 56.048 -0.483 0.000 1.433 20 H CB 0.881 30.179 29.762 -0.774 0.000 1.432 20 H HN 0.921 nan 8.280 nan 0.000 0.592 21 G N 1.897 110.764 108.800 0.112 0.000 2.258 21 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.233 21 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.233 21 G C 1.008 175.879 174.900 -0.049 0.000 1.006 21 G CA 0.202 45.340 45.100 0.064 0.000 0.620 21 G HN 0.499 nan 8.290 nan 0.000 0.511 22 L N 2.073 123.327 121.223 0.052 0.000 2.478 22 L HA 0.103 4.443 4.340 -0.000 0.000 0.223 22 L C 2.875 179.724 176.870 -0.035 0.000 1.140 22 L CA 1.806 56.658 54.840 0.021 0.000 0.842 22 L CB -1.433 40.649 42.059 0.038 0.000 0.953 22 L HN 0.814 nan 8.230 nan 0.000 0.452 23 W N 0.934 122.245 121.300 0.018 0.000 2.341 23 W HA -0.220 4.440 4.660 -0.000 0.000 0.283 23 W C 1.600 178.126 176.519 0.013 0.000 1.215 23 W CA 0.358 57.714 57.345 0.019 0.000 1.211 23 W CB -1.111 28.367 29.460 0.029 0.000 1.131 23 W HN 0.177 nan 8.180 nan 0.000 0.552 24 R N -0.107 119.952 120.500 -0.735 0.000 2.276 24 R HA -0.038 4.302 4.340 -0.000 0.000 0.203 24 R C 0.512 176.439 176.300 -0.622 0.000 1.017 24 R CA 0.276 55.904 56.100 -0.786 0.000 1.010 24 R CB -0.588 29.238 30.300 -0.789 0.000 0.900 24 R HN 0.190 nan 8.270 nan 0.000 0.469 25 H N 1.524 120.126 119.070 -0.781 0.000 2.886 25 H HA 0.026 4.582 4.556 -0.000 0.000 0.329 25 H C -1.589 173.523 175.328 -0.359 0.000 1.044 25 H CA -1.313 54.200 56.048 -0.892 0.000 1.456 25 H CB 1.213 30.650 29.762 -0.542 0.000 1.464 25 H HN -0.181 nan 8.280 nan 0.000 0.573 26 P HA -0.216 nan 4.420 nan 0.000 0.218 26 P C -0.064 177.285 177.300 0.082 0.000 1.152 26 P CA 1.724 64.748 63.100 -0.125 0.000 0.857 26 P CB 0.228 31.823 31.700 -0.175 0.000 0.787 27 E N -1.709 118.663 120.200 0.288 0.000 2.496 27 E HA 0.121 4.471 4.350 -0.000 0.000 0.200 27 E C 0.100 176.796 176.600 0.161 0.000 1.016 27 E CA -0.309 56.205 56.400 0.190 0.000 0.962 27 E CB -0.504 29.294 29.700 0.163 0.000 1.071 27 E HN 0.331 nan 8.360 nan 0.000 0.457 28 N N 1.016 119.813 118.700 0.162 0.000 2.503 28 N HA 0.048 4.788 4.740 -0.000 0.000 0.267 28 N C 0.301 175.899 175.510 0.146 0.000 1.214 28 N CA 0.119 53.234 53.050 0.109 0.000 0.959 28 N CB 0.534 39.075 38.487 0.090 0.000 1.142 28 N HN 0.065 nan 8.380 nan 0.000 0.455 29 Q N 1.227 121.034 119.800 0.011 0.000 2.110 29 Q HA 0.183 4.523 4.340 -0.000 0.000 0.232 29 Q C 0.618 176.347 176.000 -0.452 0.000 0.810 29 Q CA -0.456 55.210 55.803 -0.228 0.000 1.083 29 Q CB 0.771 29.443 28.738 -0.111 0.000 1.193 29 Q HN 0.457 nan 8.270 nan 0.000 0.471 30 R N 0.191 120.584 120.500 -0.177 0.000 2.127 30 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 30 R C 1.599 177.839 176.300 -0.100 0.000 1.134 30 R CA 1.669 57.675 56.100 -0.157 0.000 0.975 30 R CB -0.706 29.612 30.300 0.030 0.000 0.865 30 R HN 0.609 nan 8.270 nan 0.000 0.447 31 H N -1.053 118.028 119.070 0.018 0.000 2.561 31 H HA 0.130 4.686 4.556 -0.000 0.000 0.278 31 H C 1.195 176.526 175.328 0.005 0.000 1.014 31 H CA 0.645 56.731 56.048 0.065 0.000 1.211 31 H CB -0.220 29.576 29.762 0.057 0.000 1.365 31 H HN 0.028 nan 8.280 nan 0.000 0.594 32 R N 0.539 120.700 120.500 -0.565 0.000 2.310 32 R HA -0.004 4.336 4.340 -0.000 0.000 0.202 32 R C 0.818 176.883 176.300 -0.391 0.000 0.933 32 R CA 0.431 56.261 56.100 -0.449 0.000 1.054 32 R CB -0.218 29.793 30.300 -0.481 0.000 0.985 32 R HN 0.642 nan 8.270 nan 0.000 0.489 33 Y N 0.261 120.339 120.300 -0.370 0.000 2.333 33 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 33 Y C 2.033 178.102 175.900 0.282 0.000 1.144 33 Y CA 1.346 59.410 58.100 -0.059 0.000 1.228 33 Y CB -0.633 37.856 38.460 0.049 0.000 0.985 33 Y HN -0.115 nan 8.280 nan 0.000 0.542 34 T N -2.909 111.203 114.554 -0.736 0.000 3.118 34 T HA -0.032 4.318 4.350 -0.000 0.000 0.260 34 T C 0.185 174.811 174.700 -0.122 0.000 1.139 34 T CA 0.380 62.162 62.100 -0.529 0.000 1.085 34 T CB -0.319 68.201 68.868 -0.580 0.000 0.934 34 T HN 0.347 nan 8.240 nan 0.000 0.518 35 D N 0.960 121.352 120.400 -0.013 0.000 2.359 35 D HA 0.198 4.838 4.640 -0.000 0.000 0.230 35 D C 1.004 177.437 176.300 0.221 0.000 1.118 35 D CA -0.921 53.116 54.000 0.061 0.000 0.844 35 D CB 1.191 42.005 40.800 0.024 0.000 1.059 35 D HN -0.035 nan 8.370 nan 0.000 0.493 36 L N 5.070 126.409 121.223 0.193 0.000 2.081 36 L HA -0.178 4.161 4.340 -0.000 0.000 0.212 36 L C 1.452 178.462 176.870 0.233 0.000 1.080 36 L CA 1.719 56.708 54.840 0.249 0.000 0.754 36 L CB -0.650 41.475 42.059 0.109 0.000 0.893 36 L HN 0.459 nan 8.230 nan 0.000 0.433 37 N N -1.490 117.293 118.700 0.138 0.000 2.223 37 N HA -0.256 4.484 4.740 -0.000 0.000 0.185 37 N C 1.820 177.360 175.510 0.050 0.000 1.016 37 N CA 1.469 54.572 53.050 0.088 0.000 0.863 37 N CB -0.493 38.028 38.487 0.056 0.000 0.983 37 N HN 0.554 nan 8.380 nan 0.000 0.429 38 Y N 0.376 120.627 120.300 -0.082 0.000 2.114 38 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 38 Y C 1.851 177.592 175.900 -0.266 0.000 1.165 38 Y CA 1.814 59.760 58.100 -0.257 0.000 1.148 38 Y CB -0.642 37.532 38.460 -0.476 0.000 0.972 38 Y HN 0.032 nan 8.280 nan 0.000 0.504 39 W N 0.270 121.558 121.300 -0.020 0.000 2.381 39 W HA -0.136 4.524 4.660 -0.000 0.000 0.301 39 W C 2.838 179.302 176.519 -0.093 0.000 1.205 39 W CA 2.250 59.557 57.345 -0.062 0.000 1.285 39 W CB -0.900 28.599 29.460 0.067 0.000 1.133 39 W HN 0.174 nan 8.180 nan 0.000 0.521 40 T N -1.829 112.809 114.554 0.139 0.000 2.812 40 T HA -0.138 4.212 4.350 -0.000 0.000 0.264 40 T C 1.384 176.084 174.700 -0.000 0.000 1.042 40 T CA 1.473 63.623 62.100 0.084 0.000 1.140 40 T CB -0.583 68.339 68.868 0.090 0.000 0.870 40 T HN 0.186 nan 8.240 nan 0.000 0.445 41 E N 1.047 121.207 120.200 -0.067 0.000 2.058 41 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 41 E C 2.094 178.593 176.600 -0.168 0.000 0.997 41 E CA 1.107 57.442 56.400 -0.108 0.000 0.801 41 E CB -0.357 29.268 29.700 -0.125 0.000 0.746 41 E HN 0.315 nan 8.360 nan 0.000 0.450 42 L N 1.108 122.141 121.223 -0.318 0.000 2.012 42 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 42 L C 2.218 179.000 176.870 -0.146 0.000 1.073 42 L CA 2.243 56.896 54.840 -0.311 0.000 0.748 42 L CB -0.738 41.007 42.059 -0.524 0.000 0.891 42 L HN 0.069 nan 8.230 nan 0.000 0.431 43 A N -1.185 121.616 122.820 -0.033 0.000 1.902 43 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 43 A C 2.199 179.780 177.584 -0.005 0.000 1.181 43 A CA 1.899 53.961 52.037 0.042 0.000 0.623 43 A CB -0.631 18.488 19.000 0.198 0.000 0.818 43 A HN 0.685 nan 8.150 nan 0.000 0.443 44 Q N -1.103 118.691 119.800 -0.009 0.000 2.050 44 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 44 Q C 2.114 178.109 176.000 -0.008 0.000 0.980 44 Q CA 1.477 57.277 55.803 -0.004 0.000 0.840 44 Q CB -0.384 28.351 28.738 -0.006 0.000 0.898 44 Q HN 0.617 nan 8.270 nan 0.000 0.424 45 L N 0.698 121.894 121.223 -0.045 0.000 1.990 45 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 45 L C 1.911 178.739 176.870 -0.069 0.000 1.072 45 L CA 1.784 56.597 54.840 -0.046 0.000 0.755 45 L CB -0.480 41.538 42.059 -0.067 0.000 0.889 45 L HN 0.206 nan 8.230 nan 0.000 0.432 46 L N -0.743 120.367 121.223 -0.189 0.000 2.093 46 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 46 L C 2.588 179.504 176.870 0.077 0.000 1.085 46 L CA 1.606 56.255 54.840 -0.317 0.000 0.755 46 L CB -0.640 41.102 42.059 -0.528 0.000 0.904 46 L HN 0.449 nan 8.230 nan 0.000 0.435 47 E N 0.969 121.227 120.200 0.096 0.000 2.047 47 E HA -0.278 4.072 4.350 -0.000 0.000 0.191 47 E C 2.256 179.036 176.600 0.299 0.000 0.987 47 E CA 1.259 57.805 56.400 0.242 0.000 0.799 47 E CB 0.022 29.787 29.700 0.108 0.000 0.752 47 E HN 0.269 nan 8.360 nan 0.000 0.449 48 K N -0.129 120.379 120.400 0.180 0.000 2.089 48 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 48 K C 1.878 178.600 176.600 0.204 0.000 1.048 48 K CA 1.729 58.114 56.287 0.164 0.000 0.926 48 K CB -0.490 32.072 32.500 0.105 0.000 0.714 48 K HN 0.235 nan 8.250 nan 0.000 0.448 49 G N 0.591 109.551 108.800 0.266 0.000 2.848 49 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.208 49 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.208 49 G C -0.161 175.035 174.900 0.494 0.000 1.152 49 G CA 0.010 45.354 45.100 0.406 0.000 0.789 49 G HN 0.291 nan 8.290 nan 0.000 0.531 50 K N -0.912 119.693 120.400 0.342 0.000 3.129 50 K HA -0.183 4.137 4.320 -0.000 0.000 0.273 50 K C -0.127 176.524 176.600 0.085 0.000 1.123 50 K CA 0.387 56.672 56.287 -0.003 0.000 0.800 50 K CB -2.430 29.930 32.500 -0.233 0.000 1.238 50 K HN 0.363 nan 8.250 nan 0.000 0.492 51 F N 1.449 121.512 119.950 0.187 0.000 2.553 51 F HA -0.013 4.514 4.527 -0.000 0.000 0.356 51 F C 2.116 178.019 175.800 0.171 0.000 1.142 51 F CA 0.125 58.224 58.000 0.166 0.000 1.322 51 F CB 0.450 39.488 39.000 0.063 0.000 1.126 51 F HN -0.036 nan 8.300 nan 0.000 0.599 52 D N 1.251 121.805 120.400 0.258 0.000 2.092 52 D HA 0.058 4.698 4.640 -0.000 0.000 0.193 52 D C 0.325 176.699 176.300 0.124 0.000 0.994 52 D CA 1.984 56.161 54.000 0.295 0.000 0.828 52 D CB 0.048 41.086 40.800 0.397 0.000 0.963 52 D HN 0.506 nan 8.370 nan 0.000 0.450 53 A N -1.094 121.770 122.820 0.073 0.000 2.610 53 A HA 0.510 4.830 4.320 -0.000 0.000 0.291 53 A C -1.739 175.789 177.584 -0.094 0.000 1.086 53 A CA -0.667 51.248 52.037 -0.203 0.000 0.677 53 A CB 0.917 19.685 19.000 -0.387 0.000 1.278 53 A HN 0.104 nan 8.150 nan 0.000 0.414 54 L N 1.338 122.434 121.223 -0.213 0.000 2.275 54 L HA 0.619 4.959 4.340 -0.000 0.000 0.288 54 L C -1.518 175.397 176.870 0.075 0.000 1.046 54 L CA -0.413 54.419 54.840 -0.014 0.000 0.805 54 L CB 0.749 42.856 42.059 0.080 0.000 1.193 54 L HN 0.771 nan 8.230 nan 0.000 0.426 55 F N 6.165 126.134 119.950 0.033 0.000 2.375 55 F HA 0.424 4.951 4.527 0.000 0.000 0.361 55 F C -0.859 175.031 175.800 0.150 0.000 1.117 55 F CA -0.648 57.364 58.000 0.020 0.000 1.037 55 F CB 0.994 39.952 39.000 -0.070 0.000 1.192 55 F HN 0.313 nan 8.300 nan 0.000 0.452 56 L N 6.779 127.969 121.223 -0.055 0.000 2.257 56 L HA 0.555 4.895 4.340 -0.000 0.000 0.290 56 L C 0.492 177.379 176.870 0.028 0.000 1.044 56 L CA -0.509 54.339 54.840 0.013 0.000 0.810 56 L CB 1.085 43.116 42.059 -0.048 0.000 1.193 56 L HN 0.744 nan 8.230 nan 0.000 0.425 57 A N 2.713 125.608 122.820 0.125 0.000 2.327 57 A HA 0.487 4.807 4.320 -0.000 0.000 0.255 57 A C -0.531 177.097 177.584 0.075 0.000 1.099 57 A CA 0.033 52.209 52.037 0.231 0.000 0.801 57 A CB 0.665 19.818 19.000 0.256 0.000 1.062 57 A HN 0.713 nan 8.150 nan 0.000 0.496 58 D N -2.476 118.006 120.400 0.138 0.000 2.663 58 D HA 0.476 5.116 4.640 -0.000 0.000 0.233 58 D C -1.288 175.066 176.300 0.091 0.000 1.240 58 D CA 0.350 54.395 54.000 0.076 0.000 0.774 58 D CB 1.939 42.781 40.800 0.070 0.000 1.443 58 D HN 1.037 nan 8.370 nan 0.000 0.441 59 V N 0.038 119.982 119.914 0.050 0.000 3.114 59 V HA 0.738 4.858 4.120 -0.000 0.000 0.308 59 V C 0.246 176.330 176.094 -0.017 0.000 1.168 59 V CA -0.457 61.843 62.300 0.001 0.000 1.015 59 V CB 1.547 33.371 31.823 0.002 0.000 1.050 59 V HN 0.690 nan 8.190 nan 0.000 0.433 60 V N -0.982 118.896 119.914 -0.059 0.000 3.432 60 V HA 0.731 4.851 4.120 -0.000 0.000 0.298 60 V C 0.762 176.797 176.094 -0.099 0.000 1.464 60 V CA 0.706 62.985 62.300 -0.034 0.000 1.046 60 V CB -0.222 31.633 31.823 0.054 0.000 0.887 60 V HN 1.286 nan 8.190 nan 0.000 0.441 61 G N 0.150 108.858 108.800 -0.154 0.000 2.601 61 G HA2 0.789 4.748 3.960 -0.000 0.000 0.317 61 G HA3 0.789 4.748 3.960 -0.000 0.000 0.317 61 G C -1.004 173.793 174.900 -0.173 0.000 1.246 61 G CA -0.933 44.058 45.100 -0.181 0.000 1.012 61 G HN 0.231 nan 8.290 nan 0.000 0.494 62 I N -0.778 119.691 120.570 -0.168 0.000 2.569 62 I HA 0.217 4.387 4.170 -0.000 0.000 0.296 62 I C -1.138 174.901 176.117 -0.130 0.000 1.028 62 I CA -0.779 60.468 61.300 -0.089 0.000 1.082 62 I CB 2.507 40.485 38.000 -0.037 0.000 1.264 62 I HN 0.385 nan 8.210 nan 0.000 0.429 63 Y N 3.951 124.236 120.300 -0.025 0.000 2.573 63 Y HA 0.067 4.617 4.550 -0.000 0.000 0.346 63 Y C 0.504 176.422 175.900 0.029 0.000 1.198 63 Y CA -0.317 57.787 58.100 0.007 0.000 1.627 63 Y CB -0.237 38.208 38.460 -0.025 0.000 1.457 63 Y HN 0.510 nan 8.280 nan 0.000 0.483 64 D N -0.520 119.937 120.400 0.095 0.000 2.571 64 D HA 0.064 4.704 4.640 -0.000 0.000 0.239 64 D C 0.739 177.092 176.300 0.088 0.000 1.267 64 D CA 0.061 54.108 54.000 0.079 0.000 0.823 64 D CB -0.374 40.443 40.800 0.027 0.000 1.056 64 D HN 0.318 nan 8.370 nan 0.000 0.494 65 V N -0.294 119.704 119.914 0.141 0.000 2.426 65 V HA 0.036 4.156 4.120 -0.000 0.000 0.242 65 V C 0.661 176.881 176.094 0.210 0.000 1.036 65 V CA 0.310 62.701 62.300 0.151 0.000 1.044 65 V CB -0.719 31.200 31.823 0.160 0.000 0.688 65 V HN 0.274 nan 8.190 nan 0.000 0.462 66 Y N 2.205 122.586 120.300 0.135 0.000 2.632 66 Y HA 0.168 4.718 4.550 -0.000 0.000 0.329 66 Y C 1.292 177.249 175.900 0.095 0.000 1.174 66 Y CA -0.373 57.808 58.100 0.135 0.000 1.469 66 Y CB -0.226 38.321 38.460 0.146 0.000 1.242 66 Y HN 0.239 nan 8.280 nan 0.000 0.540 67 R N 2.917 123.150 120.500 -0.445 0.000 3.946 67 R HA -0.306 4.034 4.340 -0.000 0.000 0.329 67 R C -0.081 176.136 176.300 -0.139 0.000 1.209 67 R CA 0.898 56.774 56.100 -0.375 0.000 0.909 67 R CB -1.344 28.642 30.300 -0.523 0.000 1.355 67 R HN 0.885 nan 8.270 nan 0.000 0.539 68 Q N -1.344 118.428 119.800 -0.047 0.000 2.475 68 Q HA -0.190 4.150 4.340 -0.000 0.000 0.280 68 Q C -0.429 175.563 176.000 -0.013 0.000 1.234 68 Q CA 1.777 57.575 55.803 -0.009 0.000 0.873 68 Q CB -1.478 27.252 28.738 -0.013 0.000 1.256 68 Q HN 0.546 nan 8.270 nan 0.000 0.475 69 S N -1.238 114.458 115.700 -0.007 0.000 2.550 69 S HA 0.558 5.028 4.470 -0.000 0.000 0.270 69 S C 0.704 175.321 174.600 0.027 0.000 1.145 69 S CA -0.350 57.850 58.200 -0.001 0.000 0.852 69 S CB 1.443 64.630 63.200 -0.022 0.000 1.119 69 S HN 0.401 nan 8.310 nan 0.000 0.465 70 R N 1.236 121.750 120.500 0.024 0.000 2.307 70 R HA 0.120 4.460 4.340 -0.000 0.000 0.199 70 R C 0.170 176.490 176.300 0.033 0.000 1.000 70 R CA 0.994 57.116 56.100 0.037 0.000 1.023 70 R CB -0.496 29.815 30.300 0.018 0.000 0.908 70 R HN 0.448 nan 8.270 nan 0.000 0.473 71 D N 1.291 121.703 120.400 0.019 0.000 2.149 71 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 71 D C 1.410 177.728 176.300 0.031 0.000 0.990 71 D CA 1.856 55.865 54.000 0.015 0.000 0.839 71 D CB -0.237 40.566 40.800 0.005 0.000 0.948 71 D HN 0.241 nan 8.370 nan 0.000 0.460 72 T N 0.294 114.882 114.554 0.058 0.000 2.777 72 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 72 T C 2.014 176.745 174.700 0.052 0.000 1.040 72 T CA 1.387 63.544 62.100 0.094 0.000 1.141 72 T CB -0.277 68.722 68.868 0.217 0.000 0.868 72 T HN 0.198 nan 8.240 nan 0.000 0.444 73 A N 1.009 123.855 122.820 0.044 0.000 1.902 73 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 73 A C 2.572 180.131 177.584 -0.041 0.000 1.181 73 A CA 1.318 53.343 52.037 -0.020 0.000 0.623 73 A CB -0.993 18.033 19.000 0.043 0.000 0.818 73 A HN 0.353 nan 8.150 nan 0.000 0.443 74 V N -0.168 119.736 119.914 -0.017 0.000 2.295 74 V HA -0.242 3.877 4.120 -0.000 0.000 0.246 74 V C 2.627 178.692 176.094 -0.050 0.000 1.049 74 V CA 2.234 64.511 62.300 -0.037 0.000 1.024 74 V CB -0.786 31.024 31.823 -0.022 0.000 0.648 74 V HN 0.612 nan 8.190 nan 0.000 0.447 75 R N -0.062 120.430 120.500 -0.014 0.000 2.091 75 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 75 R C 1.966 178.282 176.300 0.026 0.000 1.136 75 R CA 1.550 57.657 56.100 0.011 0.000 0.959 75 R CB -0.024 30.304 30.300 0.047 0.000 0.856 75 R HN 0.526 nan 8.270 nan 0.000 0.437 76 E N -0.710 119.504 120.200 0.023 0.000 2.474 76 E HA 0.085 4.435 4.350 -0.000 0.000 0.195 76 E C 0.153 176.742 176.600 -0.019 0.000 1.039 76 E CA 0.523 56.974 56.400 0.085 0.000 0.881 76 E CB 0.993 30.712 29.700 0.033 0.000 0.970 76 E HN 0.388 nan 8.360 nan 0.000 0.486 77 A N 0.965 123.703 122.820 -0.136 0.000 2.687 77 A HA -0.177 4.143 4.320 -0.000 0.000 0.299 77 A C 0.469 177.960 177.584 -0.155 0.000 1.497 77 A CA 0.465 52.384 52.037 -0.197 0.000 0.751 77 A CB -2.310 16.470 19.000 -0.368 0.000 1.048 77 A HN 0.082 nan 8.150 nan 0.000 0.464 78 V N 1.367 121.155 119.914 -0.211 0.000 2.326 78 V HA 0.194 4.314 4.120 -0.000 0.000 0.249 78 V C 1.369 177.298 176.094 -0.275 0.000 1.114 78 V CA 1.023 63.086 62.300 -0.395 0.000 1.028 78 V CB -0.175 31.233 31.823 -0.693 0.000 1.170 78 V HN 0.850 nan 8.190 nan 0.000 0.494 79 Q N 2.051 121.757 119.800 -0.157 0.000 2.439 79 Q HA -0.248 4.092 4.340 -0.000 0.000 0.247 79 Q C -0.070 175.912 176.000 -0.031 0.000 0.899 79 Q CA 1.292 57.055 55.803 -0.067 0.000 1.201 79 Q CB -0.796 27.956 28.738 0.023 0.000 1.608 79 Q HN 0.768 nan 8.270 nan 0.000 0.563 80 I N 0.039 120.563 120.570 -0.076 0.000 2.571 80 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 80 I C -2.380 173.661 176.117 -0.126 0.000 1.115 80 I CA -2.598 58.659 61.300 -0.071 0.000 1.045 80 I CB 1.909 39.894 38.000 -0.024 0.000 1.238 80 I HN -0.214 nan 8.210 nan 0.000 0.424 81 P HA 0.127 nan 4.420 nan 0.000 0.272 81 P C -1.276 175.936 177.300 -0.146 0.000 1.230 81 P CA -0.116 62.935 63.100 -0.081 0.000 0.788 81 P CB 1.771 33.484 31.700 0.022 0.000 0.949 82 V N 1.635 121.521 119.914 -0.047 0.000 2.808 82 V HA 0.381 4.500 4.120 -0.000 0.000 0.308 82 V C -0.805 175.321 176.094 0.055 0.000 1.099 82 V CA -0.717 61.561 62.300 -0.036 0.000 0.920 82 V CB 1.732 33.535 31.823 -0.033 0.000 1.014 82 V HN 0.560 nan 8.190 nan 0.000 0.425 83 N N 3.229 121.991 118.700 0.104 0.000 2.443 83 N HA 0.391 5.131 4.740 -0.000 0.000 0.293 83 N C -1.442 174.076 175.510 0.014 0.000 1.159 83 N CA -0.792 52.314 53.050 0.093 0.000 0.904 83 N CB 1.684 40.268 38.487 0.161 0.000 1.214 83 N HN 0.821 nan 8.380 nan 0.000 0.513 84 D N 1.051 121.444 120.400 -0.012 0.000 2.417 84 D HA 0.058 4.698 4.640 -0.000 0.000 0.250 84 D C -1.414 174.825 176.300 -0.101 0.000 1.166 84 D CA -1.574 52.409 54.000 -0.028 0.000 0.881 84 D CB 1.042 41.831 40.800 -0.017 0.000 1.164 84 D HN 0.263 nan 8.370 nan 0.000 0.467 85 P HA -0.118 nan 4.420 nan 0.000 0.220 85 P C 1.483 178.664 177.300 -0.198 0.000 1.152 85 P CA 0.438 63.428 63.100 -0.185 0.000 0.812 85 P CB 0.300 31.932 31.700 -0.115 0.000 0.792 86 L N -0.947 120.197 121.223 -0.132 0.000 2.131 86 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 86 L C 2.677 179.435 176.870 -0.187 0.000 1.092 86 L CA 1.620 56.366 54.840 -0.155 0.000 0.759 86 L CB -1.347 40.634 42.059 -0.130 0.000 0.903 86 L HN -0.103 nan 8.230 nan 0.000 0.435 87 M N -1.125 118.371 119.600 -0.173 0.000 2.267 87 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 87 M C 2.181 178.343 176.300 -0.229 0.000 1.063 87 M CA 1.501 56.696 55.300 -0.176 0.000 1.090 87 M CB -1.056 31.457 32.600 -0.144 0.000 1.392 87 M HN 0.260 nan 8.290 nan 0.000 0.422 88 L N -0.893 120.142 121.223 -0.314 0.000 2.291 88 L HA -0.142 4.198 4.340 -0.000 0.000 0.214 88 L C 2.247 178.916 176.870 -0.336 0.000 1.120 88 L CA 0.212 54.824 54.840 -0.380 0.000 0.799 88 L CB -0.589 41.097 42.059 -0.622 0.000 0.925 88 L HN 0.173 nan 8.230 nan 0.000 0.446 89 I N 0.237 120.592 120.570 -0.358 0.000 2.142 89 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 89 I C 2.889 178.720 176.117 -0.475 0.000 1.078 89 I CA 1.905 62.897 61.300 -0.513 0.000 1.343 89 I CB -1.373 36.360 38.000 -0.446 0.000 1.046 89 I HN 0.355 nan 8.210 nan 0.000 0.405 90 S N 1.765 117.289 115.700 -0.294 0.000 2.370 90 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 90 S C 2.275 176.792 174.600 -0.138 0.000 1.033 90 S CA 1.193 59.270 58.200 -0.205 0.000 1.011 90 S CB -0.781 62.327 63.200 -0.153 0.000 0.852 90 S HN 0.405 nan 8.310 nan 0.000 0.457 91 A N 2.191 124.937 122.820 -0.124 0.000 1.877 91 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 91 A C 2.426 180.023 177.584 0.022 0.000 1.186 91 A CA 1.778 53.799 52.037 -0.025 0.000 0.620 91 A CB -0.803 18.188 19.000 -0.016 0.000 0.822 91 A HN 0.595 nan 8.150 nan 0.000 0.443 92 M N -0.680 118.870 119.600 -0.083 0.000 2.159 92 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 92 M C 2.531 178.844 176.300 0.023 0.000 1.063 92 M CA 1.371 56.657 55.300 -0.023 0.000 1.110 92 M CB -0.455 32.097 32.600 -0.080 0.000 1.374 92 M HN 0.492 nan 8.290 nan 0.000 0.411 93 A N -0.489 122.204 122.820 -0.211 0.000 1.933 93 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 93 A C 1.989 179.610 177.584 0.061 0.000 1.175 93 A CA 1.323 53.346 52.037 -0.022 0.000 0.628 93 A CB -1.044 17.875 19.000 -0.135 0.000 0.814 93 A HN 0.588 nan 8.150 nan 0.000 0.444 94 Y N -0.200 120.061 120.300 -0.065 0.000 2.274 94 Y HA -0.071 4.479 4.550 -0.000 0.000 0.290 94 Y C 1.935 177.821 175.900 -0.023 0.000 1.145 94 Y CA 1.757 59.829 58.100 -0.045 0.000 1.203 94 Y CB -0.032 38.398 38.460 -0.051 0.000 0.984 94 Y HN 0.065 nan 8.280 nan 0.000 0.533 95 V N 0.438 120.320 119.914 -0.054 0.000 3.647 95 V HA 0.100 4.220 4.120 -0.000 0.000 0.279 95 V C 0.276 176.320 176.094 -0.084 0.000 1.314 95 V CA 1.006 63.235 62.300 -0.118 0.000 1.125 95 V CB -0.576 31.263 31.823 0.027 0.000 0.907 95 V HN 0.553 nan 8.190 nan 0.000 0.434 96 T N -3.851 110.671 114.554 -0.054 0.000 2.906 96 T HA 0.421 4.771 4.350 -0.000 0.000 0.295 96 T C 0.313 174.929 174.700 -0.140 0.000 1.075 96 T CA -0.582 61.482 62.100 -0.060 0.000 1.005 96 T CB 2.705 71.588 68.868 0.025 0.000 1.136 96 T HN -0.001 nan 8.240 nan 0.000 0.498 97 K N -1.024 119.224 120.400 -0.255 0.000 2.350 97 K HA 0.161 4.481 4.320 -0.000 0.000 0.196 97 K C 1.050 177.279 176.600 -0.619 0.000 1.084 97 K CA -0.002 56.012 56.287 -0.455 0.000 0.967 97 K CB 0.306 32.452 32.500 -0.591 0.000 0.950 97 K HN 0.736 nan 8.250 nan 0.000 0.512 98 H N -0.579 118.264 119.070 -0.379 0.000 3.266 98 H HA 0.125 4.681 4.556 -0.000 0.000 0.246 98 H C 0.278 175.293 175.328 -0.522 0.000 0.998 98 H CA -0.383 55.340 56.048 -0.541 0.000 1.152 98 H CB 0.443 29.501 29.762 -1.173 0.000 1.466 98 H HN 0.062 nan 8.280 nan 0.000 0.481 99 L N 2.675 123.655 121.223 -0.405 0.000 2.578 99 L HA 0.154 4.494 4.340 -0.000 0.000 0.279 99 L C 0.324 176.806 176.870 -0.647 0.000 1.227 99 L CA 0.194 54.790 54.840 -0.406 0.000 0.900 99 L CB 0.126 41.966 42.059 -0.365 0.000 1.144 99 L HN 0.127 nan 8.230 nan 0.000 0.496 100 A N 5.540 127.933 122.820 -0.711 0.000 2.256 100 A HA 0.744 5.064 4.320 -0.000 0.000 0.318 100 A C -1.140 175.755 177.584 -1.148 0.000 1.103 100 A CA -0.428 51.086 52.037 -0.872 0.000 0.860 100 A CB 0.830 19.123 19.000 -1.178 0.000 1.182 100 A HN 0.622 nan 8.150 nan 0.000 0.501 101 F N -0.357 119.393 119.950 -0.333 0.000 2.579 101 F HA 0.571 5.098 4.527 -0.000 0.000 0.325 101 F C 0.385 176.047 175.800 -0.231 0.000 1.162 101 F CA -0.302 57.564 58.000 -0.223 0.000 0.946 101 F CB 1.954 40.862 39.000 -0.153 0.000 1.211 101 F HN 0.651 nan 8.300 nan 0.000 0.447 102 A N 3.074 125.796 122.820 -0.163 0.000 2.260 102 A HA 0.803 5.122 4.320 -0.000 0.000 0.314 102 A C -0.733 176.646 177.584 -0.343 0.000 1.257 102 A CA -0.716 51.130 52.037 -0.317 0.000 0.871 102 A CB 0.702 19.264 19.000 -0.730 0.000 1.166 102 A HN 0.783 nan 8.150 nan 0.000 0.522 103 V N 0.994 120.818 119.914 -0.151 0.000 2.459 103 V HA 0.677 4.797 4.120 -0.000 0.000 0.295 103 V C 0.071 176.209 176.094 0.073 0.000 1.029 103 V CA -0.448 61.813 62.300 -0.066 0.000 0.874 103 V CB 1.004 32.823 31.823 -0.007 0.000 0.985 103 V HN 0.690 nan 8.190 nan 0.000 0.438 104 T N 6.461 121.044 114.554 0.049 0.000 2.814 104 T HA 0.551 4.901 4.350 -0.000 0.000 0.297 104 T C -0.792 174.107 174.700 0.332 0.000 0.956 104 T CA 0.469 62.693 62.100 0.207 0.000 1.123 104 T CB 0.125 69.106 68.868 0.188 0.000 0.902 104 T HN 0.786 nan 8.240 nan 0.000 0.528 105 F N 2.304 122.432 119.950 0.296 0.000 2.588 105 F HA 0.508 5.035 4.527 0.000 0.000 0.314 105 F C -0.228 175.669 175.800 0.163 0.000 1.134 105 F CA -0.792 57.301 58.000 0.156 0.000 0.961 105 F CB 1.626 40.585 39.000 -0.069 0.000 1.239 105 F HN 0.472 nan 8.300 nan 0.000 0.448 106 S N 2.171 117.336 115.700 -0.893 0.000 2.565 106 S HA 0.275 4.745 4.470 -0.000 0.000 0.274 106 S C 1.017 174.991 174.600 -1.044 0.000 1.309 106 S CA 0.180 57.934 58.200 -0.742 0.000 1.043 106 S CB 1.010 63.894 63.200 -0.528 0.000 0.939 106 S HN 0.827 nan 8.310 nan 0.000 0.504 107 T N 1.312 115.381 114.554 -0.808 0.000 3.129 107 T HA 0.045 4.395 4.350 -0.000 0.000 0.251 107 T C 1.395 175.695 174.700 -0.667 0.000 1.117 107 T CA 0.604 62.082 62.100 -1.037 0.000 1.034 107 T CB -0.302 68.041 68.868 -0.876 0.000 0.968 107 T HN 0.562 nan 8.240 nan 0.000 0.526 108 T N 0.692 114.777 114.554 -0.781 0.000 2.978 108 T HA 0.138 4.488 4.350 -0.000 0.000 0.262 108 T C 0.862 175.053 174.700 -0.850 0.000 1.063 108 T CA 0.745 62.303 62.100 -0.904 0.000 1.140 108 T CB -0.198 67.910 68.868 -1.266 0.000 0.886 108 T HN 0.528 nan 8.240 nan 0.000 0.470 109 Y N 1.006 121.060 120.300 -0.410 0.000 2.539 109 Y HA 0.407 4.957 4.550 -0.000 0.000 0.284 109 Y C 1.057 176.809 175.900 -0.246 0.000 1.134 109 Y CA -0.462 57.339 58.100 -0.497 0.000 1.251 109 Y CB 0.378 38.092 38.460 -1.242 0.000 1.260 109 Y HN 0.119 nan 8.280 nan 0.000 0.528 110 E N -0.440 119.758 120.200 -0.003 0.000 2.221 110 E HA 0.235 4.585 4.350 -0.000 0.000 0.268 110 E C -1.411 175.413 176.600 0.373 0.000 0.933 110 E CA -0.912 55.623 56.400 0.226 0.000 0.809 110 E CB 1.618 31.506 29.700 0.312 0.000 1.190 110 E HN 0.146 nan 8.360 nan 0.000 0.406 111 H N 2.870 122.070 119.070 0.217 0.000 2.652 111 H HA 0.066 4.622 4.556 -0.000 0.000 0.349 111 H C -1.478 173.773 175.328 -0.128 0.000 1.099 111 H CA -1.467 54.612 56.048 0.052 0.000 1.417 111 H CB 1.025 30.823 29.762 0.060 0.000 1.457 111 H HN 0.298 nan 8.280 nan 0.000 0.568 112 P HA -0.210 nan 4.420 nan 0.000 0.220 112 P C 1.014 178.122 177.300 -0.321 0.000 1.148 112 P CA 1.203 63.738 63.100 -0.942 0.000 0.803 112 P CB 0.039 30.699 31.700 -1.732 0.000 0.782 113 Y N 1.610 121.866 120.300 -0.073 0.000 2.181 113 Y HA -0.060 4.490 4.550 -0.000 0.000 0.288 113 Y C 2.684 178.577 175.900 -0.012 0.000 1.146 113 Y CA 2.189 60.275 58.100 -0.022 0.000 1.164 113 Y CB -1.028 37.468 38.460 0.060 0.000 0.982 113 Y HN -0.076 nan 8.280 nan 0.000 0.515 114 G N -1.503 107.379 108.800 0.136 0.000 2.402 114 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 114 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 114 G C 1.728 176.593 174.900 -0.058 0.000 1.162 114 G CA 0.918 46.041 45.100 0.037 0.000 0.777 114 G HN 0.551 nan 8.290 nan 0.000 0.539 115 H N 1.073 120.043 119.070 -0.167 0.000 2.352 115 H HA -0.049 4.507 4.556 0.000 0.000 0.299 115 H C 2.751 177.925 175.328 -0.257 0.000 1.097 115 H CA 1.427 57.259 56.048 -0.361 0.000 1.311 115 H CB -0.010 29.495 29.762 -0.430 0.000 1.377 115 H HN 0.309 nan 8.280 nan 0.000 0.504 116 A N 1.360 124.001 122.820 -0.298 0.000 1.902 116 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 116 A C 2.561 180.215 177.584 0.117 0.000 1.181 116 A CA 1.511 53.417 52.037 -0.219 0.000 0.623 116 A CB -0.682 17.902 19.000 -0.693 0.000 0.818 116 A HN 0.463 nan 8.150 nan 0.000 0.443 117 R N -0.494 119.987 120.500 -0.032 0.000 2.081 117 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 117 R C 2.412 178.647 176.300 -0.109 0.000 1.131 117 R CA 1.547 57.612 56.100 -0.058 0.000 0.960 117 R CB -0.268 29.925 30.300 -0.179 0.000 0.856 117 R HN 0.517 nan 8.270 nan 0.000 0.436 118 R N -0.439 119.946 120.500 -0.193 0.000 2.083 118 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 118 R C 2.318 178.454 176.300 -0.273 0.000 1.137 118 R CA 1.852 57.806 56.100 -0.243 0.000 0.951 118 R CB -0.221 29.890 30.300 -0.315 0.000 0.851 118 R HN 0.254 nan 8.270 nan 0.000 0.434 119 M N -0.022 119.367 119.600 -0.353 0.000 2.132 119 M HA -0.062 4.418 4.480 -0.000 0.000 0.263 119 M C 2.247 178.375 176.300 -0.287 0.000 1.065 119 M CA 1.510 56.590 55.300 -0.367 0.000 1.122 119 M CB -0.862 31.450 32.600 -0.480 0.000 1.365 119 M HN 0.003 nan 8.290 nan 0.000 0.411 120 S N 0.328 115.954 115.700 -0.123 0.000 2.368 120 S HA -0.122 4.347 4.470 -0.000 0.000 0.225 120 S C 1.995 176.534 174.600 -0.102 0.000 1.030 120 S CA 1.807 59.933 58.200 -0.123 0.000 0.999 120 S CB -0.406 62.864 63.200 0.116 0.000 0.844 120 S HN 0.508 nan 8.310 nan 0.000 0.459 121 T N 2.940 117.457 114.554 -0.062 0.000 2.684 121 T HA -0.028 4.322 4.350 -0.000 0.000 0.267 121 T C 1.748 176.410 174.700 -0.063 0.000 1.036 121 T CA 1.130 63.209 62.100 -0.036 0.000 1.148 121 T CB -0.478 68.336 68.868 -0.089 0.000 0.863 121 T HN 0.261 nan 8.240 nan 0.000 0.436 122 L N 0.619 121.765 121.223 -0.129 0.000 2.093 122 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 122 L C 2.532 179.329 176.870 -0.122 0.000 1.085 122 L CA 1.211 55.970 54.840 -0.135 0.000 0.755 122 L CB -0.515 41.444 42.059 -0.168 0.000 0.904 122 L HN 0.216 nan 8.230 nan 0.000 0.435 123 D N -0.958 119.335 120.400 -0.179 0.000 2.144 123 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 123 D C 2.182 178.367 176.300 -0.192 0.000 0.984 123 D CA 1.164 55.039 54.000 -0.209 0.000 0.834 123 D CB 0.137 40.742 40.800 -0.326 0.000 0.955 123 D HN 0.274 nan 8.370 nan 0.000 0.465 124 H N -0.169 118.838 119.070 -0.105 0.000 2.276 124 H HA -0.031 4.525 4.556 0.000 0.000 0.301 124 H C 2.399 177.683 175.328 -0.073 0.000 1.073 124 H CA 0.951 56.947 56.048 -0.088 0.000 1.311 124 H CB -0.504 29.198 29.762 -0.100 0.000 1.379 124 H HN 0.214 nan 8.280 nan 0.000 0.494 125 L N 0.582 121.835 121.223 0.050 0.000 2.046 125 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 125 L C 2.574 179.438 176.870 -0.010 0.000 1.077 125 L CA 1.858 56.697 54.840 -0.001 0.000 0.747 125 L CB -0.635 41.398 42.059 -0.044 0.000 0.896 125 L HN 0.384 nan 8.230 nan 0.000 0.432 126 T N -4.444 110.097 114.554 -0.021 0.000 3.148 126 T HA -0.004 4.346 4.350 -0.000 0.000 0.253 126 T C 0.857 175.566 174.700 0.015 0.000 1.134 126 T CA -0.128 61.978 62.100 0.009 0.000 1.051 126 T CB -0.028 68.869 68.868 0.048 0.000 0.959 126 T HN 0.036 nan 8.240 nan 0.000 0.525 127 K N 0.763 121.162 120.400 -0.002 0.000 3.150 127 K HA -0.086 4.233 4.320 -0.000 0.000 0.267 127 K C 0.880 177.476 176.600 -0.006 0.000 1.028 127 K CA 0.807 57.089 56.287 -0.008 0.000 0.753 127 K CB -1.959 30.536 32.500 -0.010 0.000 1.288 127 K HN 1.094 nan 8.250 nan 0.000 0.473 128 G N -0.154 108.635 108.800 -0.019 0.000 2.171 128 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.238 128 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.238 128 G C 0.237 175.186 174.900 0.083 0.000 1.039 128 G CA 0.269 45.374 45.100 0.009 0.000 0.759 128 G HN 0.417 nan 8.290 nan 0.000 0.501 129 R N -1.092 119.456 120.500 0.081 0.000 2.652 129 R HA 0.424 4.764 4.340 -0.000 0.000 0.372 129 R C 0.134 176.499 176.300 0.108 0.000 1.104 129 R CA -0.410 55.752 56.100 0.105 0.000 1.072 129 R CB 0.688 31.036 30.300 0.081 0.000 1.367 129 R HN 0.376 nan 8.270 nan 0.000 0.577 130 I N 0.477 121.112 120.570 0.109 0.000 2.562 130 I HA 0.564 4.734 4.170 -0.000 0.000 0.301 130 I C -0.905 175.311 176.117 0.166 0.000 1.003 130 I CA -0.797 60.558 61.300 0.091 0.000 1.127 130 I CB 1.702 39.697 38.000 -0.009 0.000 1.304 130 I HN 0.086 nan 8.210 nan 0.000 0.446 131 A N 5.586 128.514 122.820 0.180 0.000 2.515 131 A HA 0.723 5.043 4.320 -0.000 0.000 0.296 131 A C -2.230 175.528 177.584 0.291 0.000 1.094 131 A CA -0.482 51.737 52.037 0.304 0.000 0.718 131 A CB 1.073 20.370 19.000 0.495 0.000 1.307 131 A HN 0.723 nan 8.150 nan 0.000 0.408 132 W N 2.243 123.638 121.300 0.158 0.000 2.554 132 W HA 0.556 5.216 4.660 0.000 0.000 0.324 132 W C -1.040 175.616 176.519 0.227 0.000 1.018 132 W CA -1.483 55.961 57.345 0.164 0.000 1.243 132 W CB 1.190 30.791 29.460 0.235 0.000 1.345 132 W HN 0.663 nan 8.180 nan 0.000 0.441 133 N N 4.861 123.751 118.700 0.317 0.000 2.439 133 N HA 0.290 5.030 4.740 -0.000 0.000 0.243 133 N C -1.193 174.345 175.510 0.046 0.000 1.088 133 N CA -0.099 53.057 53.050 0.177 0.000 0.940 133 N CB 0.834 39.386 38.487 0.109 0.000 1.180 133 N HN 0.130 nan 8.380 nan 0.000 0.505 134 V N 3.734 123.477 119.914 -0.286 0.000 2.508 134 V HA 0.301 4.421 4.120 -0.000 0.000 0.281 134 V C 0.325 176.347 176.094 -0.119 0.000 1.041 134 V CA -0.287 61.762 62.300 -0.418 0.000 1.016 134 V CB 0.841 32.330 31.823 -0.557 0.000 0.984 134 V HN 0.381 nan 8.190 nan 0.000 0.478 135 V N 3.893 123.712 119.914 -0.159 0.000 3.049 135 V HA 0.448 4.568 4.120 -0.000 0.000 0.309 135 V C 0.712 176.582 176.094 -0.373 0.000 1.148 135 V CA 0.209 62.419 62.300 -0.149 0.000 0.990 135 V CB 2.848 34.688 31.823 0.028 0.000 1.039 135 V HN 0.977 nan 8.190 nan 0.000 0.430 136 T N -1.342 112.931 114.554 -0.469 0.000 3.001 136 T HA 0.300 4.650 4.350 -0.000 0.000 0.251 136 T C 0.344 174.789 174.700 -0.425 0.000 1.040 136 T CA 0.515 62.239 62.100 -0.626 0.000 0.985 136 T CB 0.127 68.391 68.868 -1.007 0.000 1.011 136 T HN 1.059 nan 8.240 nan 0.000 0.509 137 S N 1.737 117.306 115.700 -0.219 0.000 3.461 137 S HA -0.099 4.371 4.470 -0.000 0.000 0.820 137 S C -0.005 174.557 174.600 -0.064 0.000 1.142 137 S CA 0.124 58.232 58.200 -0.154 0.000 1.078 137 S CB -0.980 62.164 63.200 -0.094 0.000 0.674 137 S HN 1.027 nan 8.310 nan 0.000 0.333 138 H N -1.077 117.977 119.070 -0.027 0.000 3.334 138 H HA 0.398 4.954 4.556 -0.000 0.000 0.256 138 H C -0.834 174.467 175.328 -0.045 0.000 1.162 138 H CA -0.341 55.695 56.048 -0.020 0.000 1.030 138 H CB -0.445 29.324 29.762 0.012 0.000 2.151 138 H HN 0.371 nan 8.280 nan 0.000 0.742 139 L N 2.809 123.913 121.223 -0.199 0.000 2.318 139 L HA 0.345 4.685 4.340 -0.000 0.000 0.277 139 L C -1.769 175.048 176.870 -0.089 0.000 1.008 139 L CA -1.968 52.762 54.840 -0.184 0.000 0.846 139 L CB 2.063 43.897 42.059 -0.376 0.000 1.220 139 L HN -0.152 nan 8.230 nan 0.000 0.423 140 P HA -0.194 nan 4.420 nan 0.000 0.217 140 P C 1.641 178.929 177.300 -0.019 0.000 1.148 140 P CA 1.214 64.311 63.100 -0.005 0.000 0.828 140 P CB 0.219 31.918 31.700 -0.003 0.000 0.783 141 S N -0.477 115.190 115.700 -0.056 0.000 2.419 141 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 141 S C 2.018 176.566 174.600 -0.087 0.000 1.019 141 S CA 1.223 59.384 58.200 -0.065 0.000 0.982 141 S CB -1.226 61.928 63.200 -0.077 0.000 0.789 141 S HN 0.156 nan 8.310 nan 0.000 0.490 142 A N 2.213 124.958 122.820 -0.125 0.000 1.929 142 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 142 A C 1.959 179.453 177.584 -0.150 0.000 1.176 142 A CA 1.345 53.243 52.037 -0.231 0.000 0.628 142 A CB -0.671 18.023 19.000 -0.511 0.000 0.816 142 A HN 0.545 nan 8.150 nan 0.000 0.444 143 D N 0.036 120.466 120.400 0.051 0.000 2.117 143 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 143 D C 1.804 178.174 176.300 0.116 0.000 0.987 143 D CA 1.470 55.600 54.000 0.217 0.000 0.829 143 D CB -0.210 40.699 40.800 0.181 0.000 0.961 143 D HN 0.335 nan 8.370 nan 0.000 0.460 144 K N 0.472 120.897 120.400 0.041 0.000 2.057 144 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 144 K C 1.683 178.272 176.600 -0.018 0.000 1.049 144 K CA 0.767 57.061 56.287 0.011 0.000 0.931 144 K CB 0.110 32.602 32.500 -0.013 0.000 0.714 144 K HN 0.027 nan 8.250 nan 0.000 0.440 145 N N -0.857 117.804 118.700 -0.066 0.000 2.424 145 N HA -0.004 4.736 4.740 -0.000 0.000 0.178 145 N C 0.595 175.947 175.510 -0.264 0.000 1.060 145 N CA 0.707 53.652 53.050 -0.175 0.000 0.901 145 N CB 0.247 38.582 38.487 -0.253 0.000 0.979 145 N HN 0.120 nan 8.380 nan 0.000 0.451 146 F N 0.407 120.298 119.950 -0.098 0.000 2.693 146 F HA 0.267 4.794 4.527 -0.000 0.000 0.303 146 F C 1.395 177.218 175.800 0.038 0.000 1.097 146 F CA -0.254 57.727 58.000 -0.031 0.000 1.330 146 F CB 0.141 39.127 39.000 -0.024 0.000 1.067 146 F HN -0.052 nan 8.300 nan 0.000 0.565 147 G N 1.887 110.773 108.800 0.143 0.000 2.338 147 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.296 147 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.296 147 G C 0.122 175.105 174.900 0.139 0.000 1.040 147 G CA -0.375 44.789 45.100 0.107 0.000 1.004 147 G HN 0.134 nan 8.290 nan 0.000 0.509 148 I N 0.872 121.542 120.570 0.168 0.000 2.587 148 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 148 I C 1.848 178.020 176.117 0.092 0.000 1.134 148 I CA 0.001 61.387 61.300 0.144 0.000 1.410 148 I CB 0.982 39.081 38.000 0.165 0.000 1.392 148 I HN 0.393 nan 8.210 nan 0.000 0.545 149 K N 7.055 127.500 120.400 0.075 0.000 2.021 149 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 149 K C 0.196 176.822 176.600 0.044 0.000 1.047 149 K CA 1.076 57.395 56.287 0.054 0.000 0.943 149 K CB -0.418 32.111 32.500 0.048 0.000 0.725 149 K HN 0.479 nan 8.250 nan 0.000 0.439 150 K N 1.630 122.055 120.400 0.042 0.000 2.334 150 K HA 0.441 4.761 4.320 -0.000 0.000 0.265 150 K C -0.454 176.167 176.600 0.034 0.000 1.039 150 K CA -0.359 55.949 56.287 0.035 0.000 0.920 150 K CB 1.140 33.659 32.500 0.032 0.000 1.160 150 K HN -0.051 nan 8.250 nan 0.000 0.451 151 I N 4.309 124.900 120.570 0.034 0.000 2.598 151 I HA -0.006 4.164 4.170 -0.000 0.000 0.284 151 I C -0.041 176.084 176.117 0.013 0.000 1.140 151 I CA -0.075 61.242 61.300 0.029 0.000 1.420 151 I CB 0.271 38.293 38.000 0.037 0.000 1.387 151 I HN 0.455 nan 8.210 nan 0.000 0.553 152 L N 7.014 128.227 121.223 -0.016 0.000 2.334 152 L HA 0.315 4.655 4.340 -0.000 0.000 0.277 152 L C 0.601 177.460 176.870 -0.018 0.000 1.075 152 L CA -0.766 54.058 54.840 -0.025 0.000 0.804 152 L CB 0.605 42.614 42.059 -0.082 0.000 1.174 152 L HN 0.543 nan 8.230 nan 0.000 0.438 153 E N 0.557 120.766 120.200 0.015 0.000 2.392 153 E HA -0.056 4.294 4.350 -0.000 0.000 0.256 153 E C 0.588 177.222 176.600 0.057 0.000 1.145 153 E CA -0.095 56.336 56.400 0.050 0.000 0.929 153 E CB 0.761 30.504 29.700 0.072 0.000 0.998 153 E HN 0.561 nan 8.360 nan 0.000 0.442 154 H N 1.640 120.723 119.070 0.021 0.000 2.289 154 H HA -0.201 4.355 4.556 -0.000 0.000 0.294 154 H C 0.992 176.385 175.328 0.108 0.000 1.095 154 H CA 2.679 58.755 56.048 0.046 0.000 1.256 154 H CB 0.306 30.110 29.762 0.070 0.000 1.359 154 H HN 0.398 nan 8.280 nan 0.000 0.487 155 D N -0.360 120.185 120.400 0.243 0.000 2.183 155 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 155 D C 2.086 178.460 176.300 0.123 0.000 0.969 155 D CA 1.033 55.169 54.000 0.227 0.000 0.842 155 D CB -0.276 40.666 40.800 0.237 0.000 0.957 155 D HN 0.606 nan 8.370 nan 0.000 0.484 156 E N 0.638 120.879 120.200 0.068 0.000 2.150 156 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 156 E C 1.879 178.420 176.600 -0.098 0.000 0.985 156 E CA 0.438 56.861 56.400 0.039 0.000 0.814 156 E CB 0.198 29.936 29.700 0.062 0.000 0.752 156 E HN 0.154 nan 8.360 nan 0.000 0.466 157 R N -0.683 119.701 120.500 -0.193 0.000 2.117 157 R HA -0.186 4.154 4.340 -0.000 0.000 0.243 157 R C 2.034 178.057 176.300 -0.462 0.000 1.143 157 R CA 1.729 57.594 56.100 -0.391 0.000 0.968 157 R CB -0.338 29.665 30.300 -0.495 0.000 0.863 157 R HN 0.332 nan 8.270 nan 0.000 0.444 158 Y N 0.689 120.803 120.300 -0.310 0.000 2.373 158 Y HA -0.139 4.411 4.550 -0.000 0.000 0.293 158 Y C 2.003 177.835 175.900 -0.113 0.000 1.129 158 Y CA 0.904 58.818 58.100 -0.309 0.000 1.226 158 Y CB 0.068 38.394 38.460 -0.222 0.000 1.000 158 Y HN 0.049 nan 8.280 nan 0.000 0.549 159 D N -0.009 120.436 120.400 0.076 0.000 2.117 159 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 159 D C 2.165 178.414 176.300 -0.084 0.000 0.982 159 D CA 0.941 55.007 54.000 0.110 0.000 0.828 159 D CB -0.472 40.441 40.800 0.187 0.000 0.967 159 D HN 0.252 nan 8.370 nan 0.000 0.464 160 L N 1.400 122.332 121.223 -0.486 0.000 2.012 160 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 160 L C 2.177 178.922 176.870 -0.208 0.000 1.073 160 L CA 2.049 56.418 54.840 -0.785 0.000 0.748 160 L CB -0.923 40.636 42.059 -0.834 0.000 0.891 160 L HN -0.024 nan 8.230 nan 0.000 0.431 161 A N -0.972 121.723 122.820 -0.208 0.000 1.933 161 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 161 A C 2.046 179.746 177.584 0.194 0.000 1.175 161 A CA 1.818 53.778 52.037 -0.128 0.000 0.628 161 A CB -0.900 17.754 19.000 -0.576 0.000 0.814 161 A HN 0.572 nan 8.150 nan 0.000 0.444 162 D N -0.687 119.925 120.400 0.353 0.000 2.116 162 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 162 D C 1.905 178.392 176.300 0.311 0.000 0.998 162 D CA 1.748 56.017 54.000 0.449 0.000 0.836 162 D CB -0.258 40.812 40.800 0.451 0.000 0.951 162 D HN 0.740 nan 8.370 nan 0.000 0.449 163 E N -1.043 119.336 120.200 0.299 0.000 2.216 163 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 163 E C 2.042 178.794 176.600 0.253 0.000 0.988 163 E CA 0.153 56.752 56.400 0.332 0.000 0.834 163 E CB -0.039 29.931 29.700 0.450 0.000 0.772 163 E HN 0.345 nan 8.360 nan 0.000 0.479 164 Y N 0.960 121.357 120.300 0.161 0.000 2.114 164 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 164 Y C 2.045 177.828 175.900 -0.194 0.000 1.143 164 Y CA 1.652 59.742 58.100 -0.015 0.000 1.135 164 Y CB -0.038 38.452 38.460 0.051 0.000 0.980 164 Y HN 0.027 nan 8.280 nan 0.000 0.499 165 L N 0.177 121.456 121.223 0.093 0.000 2.042 165 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 165 L C 2.548 179.057 176.870 -0.602 0.000 1.076 165 L CA 1.900 56.543 54.840 -0.329 0.000 0.749 165 L CB -0.603 41.124 42.059 -0.554 0.000 0.893 165 L HN 0.368 nan 8.230 nan 0.000 0.432 166 E N -0.051 120.029 120.200 -0.199 0.000 2.070 166 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 166 E C 2.199 178.588 176.600 -0.352 0.000 1.004 166 E CA 1.850 58.198 56.400 -0.086 0.000 0.805 166 E CB 0.068 29.854 29.700 0.143 0.000 0.744 166 E HN 0.264 nan 8.360 nan 0.000 0.451 167 V N 0.543 120.168 119.914 -0.481 0.000 2.255 167 V HA -0.354 3.766 4.120 -0.000 0.000 0.247 167 V C 2.583 178.307 176.094 -0.618 0.000 1.051 167 V CA 1.851 63.758 62.300 -0.654 0.000 1.018 167 V CB -0.516 30.781 31.823 -0.876 0.000 0.641 167 V HN 0.558 nan 8.190 nan 0.000 0.445 168 C N -1.075 117.802 119.300 -0.704 0.000 2.429 168 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 168 C C 2.525 177.065 174.990 -0.750 0.000 1.262 168 C CA 0.668 59.041 59.018 -1.074 0.000 1.733 168 C CB -1.219 25.790 27.740 -1.218 0.000 2.010 168 C HN 0.612 nan 8.230 nan 0.000 0.483 169 Y N 1.357 121.510 120.300 -0.245 0.000 2.128 169 Y HA -0.252 4.297 4.550 -0.000 0.000 0.284 169 Y C 2.614 178.456 175.900 -0.098 0.000 1.154 169 Y CA 1.281 59.392 58.100 0.018 0.000 1.149 169 Y CB -0.380 38.181 38.460 0.167 0.000 0.976 169 Y HN 0.332 nan 8.280 nan 0.000 0.505 170 K N 0.415 120.699 120.400 -0.193 0.000 2.032 170 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 170 K C 1.945 178.519 176.600 -0.043 0.000 1.048 170 K CA 1.707 57.916 56.287 -0.131 0.000 0.927 170 K CB -0.453 31.927 32.500 -0.200 0.000 0.712 170 K HN 0.283 nan 8.250 nan 0.000 0.441 171 L N -0.554 120.523 121.223 -0.244 0.000 2.012 171 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 171 L C 2.459 179.173 176.870 -0.260 0.000 1.073 171 L CA 1.147 55.761 54.840 -0.376 0.000 0.748 171 L CB -0.457 41.102 42.059 -0.832 0.000 0.891 171 L HN 0.358 nan 8.230 nan 0.000 0.431 172 W N 0.019 121.211 121.300 -0.180 0.000 2.476 172 W HA -0.033 4.627 4.660 -0.000 0.000 0.281 172 W C 2.490 179.054 176.519 0.074 0.000 1.230 172 W CA 0.543 57.848 57.345 -0.067 0.000 1.287 172 W CB -0.312 29.143 29.460 -0.009 0.000 1.108 172 W HN 0.216 nan 8.180 nan 0.000 0.567 173 E N -1.725 118.683 120.200 0.346 0.000 2.330 173 E HA 0.103 4.453 4.350 -0.000 0.000 0.200 173 E C 2.232 178.998 176.600 0.277 0.000 0.922 173 E CA 0.891 57.466 56.400 0.292 0.000 0.935 173 E CB -0.236 29.642 29.700 0.296 0.000 0.917 173 E HN 0.215 nan 8.360 nan 0.000 0.491 174 G N 0.592 109.560 108.800 0.280 0.000 2.743 174 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.206 174 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.206 174 G C 1.578 176.670 174.900 0.320 0.000 1.115 174 G CA 0.540 45.804 45.100 0.275 0.000 0.782 174 G HN 0.235 nan 8.290 nan 0.000 0.524 175 S N -0.569 115.347 115.700 0.359 0.000 2.368 175 S HA 0.014 4.484 4.470 -0.000 0.000 0.224 175 S C 0.288 175.182 174.600 0.489 0.000 1.029 175 S CA 0.586 59.048 58.200 0.437 0.000 0.988 175 S CB -0.113 63.388 63.200 0.502 0.000 0.838 175 S HN 0.276 nan 8.310 nan 0.000 0.462 176 W N 2.415 123.845 121.300 0.217 0.000 2.529 176 W HA 0.552 5.212 4.660 -0.000 0.000 0.321 176 W C -0.109 176.517 176.519 0.178 0.000 1.047 176 W CA -1.262 56.179 57.345 0.161 0.000 1.216 176 W CB 0.589 30.136 29.460 0.146 0.000 1.357 176 W HN 0.146 nan 8.180 nan 0.000 0.489 177 E N 1.459 121.862 120.200 0.337 0.000 2.371 177 E HA -0.022 4.328 4.350 -0.000 0.000 0.257 177 E C 0.513 177.256 176.600 0.237 0.000 1.134 177 E CA -0.381 56.177 56.400 0.264 0.000 0.919 177 E CB 0.990 30.819 29.700 0.215 0.000 1.025 177 E HN 0.358 nan 8.360 nan 0.000 0.438 178 D N 1.084 121.595 120.400 0.185 0.000 2.133 178 D HA -0.171 4.469 4.640 -0.000 0.000 0.192 178 D C 0.412 176.795 176.300 0.139 0.000 1.001 178 D CA 1.639 55.733 54.000 0.157 0.000 0.844 178 D CB -0.158 40.719 40.800 0.129 0.000 0.944 178 D HN 0.379 nan 8.370 nan 0.000 0.447 179 N N -0.430 118.340 118.700 0.118 0.000 2.380 179 N HA 0.335 5.075 4.740 -0.000 0.000 0.255 179 N C 0.938 176.502 175.510 0.090 0.000 1.158 179 N CA 0.027 53.129 53.050 0.087 0.000 0.878 179 N CB 1.052 39.573 38.487 0.058 0.000 1.138 179 N HN 0.008 nan 8.380 nan 0.000 0.509 180 A N 0.104 123.009 122.820 0.142 0.000 1.917 180 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 180 A C 0.982 178.633 177.584 0.112 0.000 1.182 180 A CA 1.002 53.114 52.037 0.126 0.000 0.633 180 A CB -0.281 18.848 19.000 0.214 0.000 0.819 180 A HN 0.159 nan 8.150 nan 0.000 0.448 181 V N 1.724 121.732 119.914 0.157 0.000 2.427 181 V HA 0.195 4.315 4.120 -0.000 0.000 0.268 181 V C 1.045 177.096 176.094 -0.072 0.000 1.046 181 V CA 0.594 62.931 62.300 0.062 0.000 0.970 181 V CB 0.550 32.446 31.823 0.121 0.000 1.001 181 V HN 0.550 nan 8.190 nan 0.000 0.476 182 I N 1.366 121.845 120.570 -0.152 0.000 4.139 182 I HA 0.364 4.534 4.170 -0.000 0.000 0.320 182 I C 1.026 177.007 176.117 -0.227 0.000 1.290 182 I CA -0.358 60.856 61.300 -0.142 0.000 1.253 182 I CB 0.045 38.000 38.000 -0.076 0.000 1.122 182 I HN 0.559 nan 8.210 nan 0.000 0.421 183 R N 2.256 122.494 120.500 -0.436 0.000 3.336 183 R HA -0.185 4.155 4.340 -0.000 0.000 0.260 183 R C -0.605 175.588 176.300 -0.178 0.000 1.032 183 R CA 0.795 56.593 56.100 -0.504 0.000 0.693 183 R CB -2.219 27.793 30.300 -0.481 0.000 1.134 183 R HN 0.504 nan 8.270 nan 0.000 0.433 184 D N 0.793 121.127 120.400 -0.109 0.000 2.441 184 D HA 0.179 4.819 4.640 -0.000 0.000 0.221 184 D C 1.211 177.507 176.300 -0.006 0.000 1.156 184 D CA -0.279 53.694 54.000 -0.044 0.000 0.896 184 D CB 0.346 41.125 40.800 -0.035 0.000 1.028 184 D HN 0.266 nan 8.370 nan 0.000 0.509 185 I N 2.208 122.779 120.570 0.002 0.000 2.179 185 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 185 I C 2.230 178.356 176.117 0.015 0.000 1.088 185 I CA 0.820 62.133 61.300 0.021 0.000 1.357 185 I CB -0.057 37.954 38.000 0.020 0.000 1.051 185 I HN 0.488 nan 8.210 nan 0.000 0.409 186 E N 1.356 121.560 120.200 0.007 0.000 2.085 186 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 186 E C 1.367 177.971 176.600 0.006 0.000 0.994 186 E CA 1.505 57.908 56.400 0.005 0.000 0.801 186 E CB 0.063 29.764 29.700 0.002 0.000 0.743 186 E HN 0.445 nan 8.360 nan 0.000 0.453 187 N N 0.925 119.629 118.700 0.005 0.000 2.270 187 N HA -0.045 4.695 4.740 -0.000 0.000 0.198 187 N C -0.245 175.272 175.510 0.013 0.000 1.117 187 N CA 0.297 53.351 53.050 0.006 0.000 0.845 187 N CB 0.147 38.635 38.487 0.002 0.000 0.980 187 N HN 0.182 nan 8.380 nan 0.000 0.486 188 N N 0.958 119.671 118.700 0.020 0.000 2.705 188 N HA -0.206 4.534 4.740 -0.000 0.000 0.255 188 N C -1.423 174.112 175.510 0.042 0.000 1.008 188 N CA 0.495 53.565 53.050 0.034 0.000 0.742 188 N CB -1.354 37.149 38.487 0.026 0.000 0.906 188 N HN 0.335 nan 8.380 nan 0.000 0.541 189 I N 1.128 121.723 120.570 0.042 0.000 2.468 189 I HA 0.128 4.298 4.170 -0.000 0.000 0.284 189 I C 0.581 176.735 176.117 0.061 0.000 1.038 189 I CA -0.847 60.481 61.300 0.046 0.000 1.083 189 I CB 1.174 39.181 38.000 0.012 0.000 1.223 189 I HN 0.062 nan 8.210 nan 0.000 0.443 190 Y N 4.723 125.027 120.300 0.006 0.000 2.176 190 Y HA 0.079 4.628 4.550 -0.001 0.000 0.291 190 Y C 0.869 176.790 175.900 0.035 0.000 1.122 190 Y CA 1.239 59.352 58.100 0.021 0.000 1.128 190 Y CB 0.650 39.126 38.460 0.025 0.000 1.005 190 Y HN 0.381 nan 8.280 nan 0.000 0.509 191 T N 1.037 115.698 114.554 0.179 0.000 2.848 191 T HA 0.117 4.467 4.350 -0.000 0.000 0.285 191 T C -1.606 173.092 174.700 -0.004 0.000 0.995 191 T CA -0.797 61.361 62.100 0.095 0.000 0.970 191 T CB 1.301 70.263 68.868 0.155 0.000 0.976 191 T HN 0.024 nan 8.240 nan 0.000 0.441 192 D N 4.443 124.821 120.400 -0.037 0.000 2.346 192 D HA 0.114 4.753 4.640 -0.000 0.000 0.260 192 D C -1.020 175.202 176.300 -0.130 0.000 1.252 192 D CA -2.059 51.905 54.000 -0.060 0.000 0.895 192 D CB 1.318 42.094 40.800 -0.041 0.000 1.097 192 D HN 0.127 nan 8.370 nan 0.000 0.489 193 P HA -0.161 nan 4.420 nan 0.000 0.219 193 P C 1.068 178.245 177.300 -0.205 0.000 1.146 193 P CA 0.842 63.835 63.100 -0.178 0.000 0.808 193 P CB 0.036 31.670 31.700 -0.110 0.000 0.779 194 S N -0.747 114.871 115.700 -0.137 0.000 2.555 194 S HA 0.019 4.489 4.470 -0.000 0.000 0.230 194 S C 1.536 176.033 174.600 -0.171 0.000 0.978 194 S CA 0.449 58.589 58.200 -0.099 0.000 0.934 194 S CB -0.662 62.527 63.200 -0.018 0.000 0.766 194 S HN 0.210 nan 8.310 nan 0.000 0.533 195 K N 0.729 120.969 120.400 -0.267 0.000 2.372 195 K HA 0.327 4.647 4.320 -0.000 0.000 0.200 195 K C -0.803 175.425 176.600 -0.619 0.000 1.022 195 K CA -0.064 56.045 56.287 -0.297 0.000 1.125 195 K CB 0.995 33.451 32.500 -0.073 0.000 0.855 195 K HN 0.211 nan 8.250 nan 0.000 0.524 196 V N 2.468 121.882 119.914 -0.833 0.000 2.448 196 V HA 0.257 4.377 4.120 -0.000 0.000 0.295 196 V C -0.531 175.113 176.094 -0.749 0.000 1.025 196 V CA -0.874 60.889 62.300 -0.896 0.000 0.859 196 V CB 1.300 32.494 31.823 -1.048 0.000 0.988 196 V HN 0.232 nan 8.190 nan 0.000 0.431 197 H N 2.403 121.400 119.070 -0.121 0.000 2.717 197 H HA 0.460 5.016 4.556 0.000 0.000 0.366 197 H C -0.506 174.852 175.328 0.050 0.000 1.132 197 H CA -0.746 55.296 56.048 -0.010 0.000 1.180 197 H CB 2.043 31.827 29.762 0.037 0.000 1.678 197 H HN 0.663 nan 8.280 nan 0.000 0.537 198 E N 2.001 122.303 120.200 0.169 0.000 2.404 198 E HA 0.049 4.399 4.350 -0.000 0.000 0.261 198 E C 1.200 177.896 176.600 0.160 0.000 1.074 198 E CA -0.105 56.382 56.400 0.146 0.000 0.917 198 E CB 1.346 31.107 29.700 0.101 0.000 0.965 198 E HN 0.617 nan 8.360 nan 0.000 0.433 199 I N -1.123 119.536 120.570 0.149 0.000 3.427 199 I HA 0.078 4.248 4.170 -0.000 0.000 0.288 199 I C -0.230 175.962 176.117 0.125 0.000 1.249 199 I CA -0.276 61.106 61.300 0.137 0.000 1.421 199 I CB -0.340 37.728 38.000 0.112 0.000 1.086 199 I HN 0.455 nan 8.210 nan 0.000 0.448 200 N N 1.700 120.466 118.700 0.111 0.000 2.707 200 N HA -0.307 4.433 4.740 -0.000 0.000 0.253 200 N C 0.031 175.595 175.510 0.089 0.000 0.998 200 N CA 0.657 53.760 53.050 0.087 0.000 0.751 200 N CB -1.700 36.826 38.487 0.065 0.000 0.920 200 N HN 0.713 nan 8.380 nan 0.000 0.539 201 H N 0.235 119.329 119.070 0.040 0.000 2.767 201 H HA 0.460 5.016 4.556 -0.000 0.000 0.316 201 H C -0.487 174.877 175.328 0.060 0.000 1.059 201 H CA 0.267 56.341 56.048 0.043 0.000 1.461 201 H CB 0.885 30.657 29.762 0.017 0.000 1.475 201 H HN 0.103 nan 8.280 nan 0.000 0.531 202 S N 3.750 119.139 115.700 -0.518 0.000 2.737 202 S HA 0.571 5.041 4.470 -0.000 0.000 0.269 202 S C -0.474 173.911 174.600 -0.357 0.000 1.150 202 S CA -0.042 57.995 58.200 -0.272 0.000 1.077 202 S CB 0.328 63.465 63.200 -0.105 0.000 1.075 202 S HN 1.030 nan 8.310 nan 0.000 0.476 203 G N 2.410 111.109 108.800 -0.167 0.000 3.176 203 G HA2 0.389 4.349 3.960 -0.000 0.000 0.272 203 G HA3 0.389 4.349 3.960 -0.000 0.000 0.272 203 G C 0.246 175.138 174.900 -0.013 0.000 1.349 203 G CA -0.593 44.492 45.100 -0.025 0.000 0.953 203 G HN 0.596 nan 8.290 nan 0.000 0.559 204 K N -1.377 118.977 120.400 -0.076 0.000 2.057 204 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 204 K C 1.711 178.045 176.600 -0.443 0.000 1.049 204 K CA 1.721 57.821 56.287 -0.313 0.000 0.931 204 K CB -0.235 31.944 32.500 -0.536 0.000 0.714 204 K HN 0.523 nan 8.250 nan 0.000 0.440 205 Y N -1.380 118.813 120.300 -0.179 0.000 2.503 205 Y HA 0.226 4.776 4.550 -0.000 0.000 0.277 205 Y C 0.202 175.692 175.900 -0.683 0.000 1.102 205 Y CA -0.069 57.721 58.100 -0.517 0.000 1.261 205 Y CB 0.500 38.479 38.460 -0.802 0.000 1.096 205 Y HN -0.140 nan 8.280 nan 0.000 0.546 206 F N -0.279 119.802 119.950 0.219 0.000 2.576 206 F HA 0.462 4.989 4.527 0.000 0.000 0.313 206 F C -0.537 175.405 175.800 0.238 0.000 1.078 206 F CA -1.336 56.767 58.000 0.170 0.000 0.921 206 F CB 2.065 41.072 39.000 0.011 0.000 1.232 206 F HN -0.367 nan 8.300 nan 0.000 0.459 207 E N 2.100 122.545 120.200 0.409 0.000 2.235 207 E HA 0.603 4.953 4.350 -0.000 0.000 0.252 207 E C -1.883 174.854 176.600 0.227 0.000 0.886 207 E CA -0.426 56.138 56.400 0.273 0.000 0.767 207 E CB 1.586 31.375 29.700 0.148 0.000 1.205 207 E HN 0.381 nan 8.360 nan 0.000 0.421 208 V N 7.763 127.812 119.914 0.224 0.000 2.439 208 V HA 0.259 4.379 4.120 -0.000 0.000 0.277 208 V C -1.897 174.257 176.094 0.101 0.000 1.008 208 V CA -1.449 60.917 62.300 0.111 0.000 0.846 208 V CB 1.408 33.267 31.823 0.059 0.000 1.031 208 V HN 0.672 nan 8.190 nan 0.000 0.441 209 P HA -0.067 nan 4.420 nan 0.000 0.216 209 P C 1.037 178.386 177.300 0.081 0.000 1.154 209 P CA 2.280 65.410 63.100 0.050 0.000 0.865 209 P CB 0.137 31.843 31.700 0.009 0.000 0.789 210 G N -1.616 107.238 108.800 0.090 0.000 2.725 210 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.220 210 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.220 210 G C -2.698 172.303 174.900 0.169 0.000 1.357 210 G CA -0.417 44.801 45.100 0.197 0.000 0.866 210 G HN 0.117 nan 8.290 nan 0.000 0.548 211 P HA 0.278 nan 4.420 nan 0.000 0.275 211 P C -0.121 177.460 177.300 0.468 0.000 1.266 211 P CA -0.254 63.025 63.100 0.300 0.000 0.793 211 P CB 0.371 32.194 31.700 0.205 0.000 1.074 212 H N -0.173 119.125 119.070 0.381 0.000 2.790 212 H HA 0.069 4.625 4.556 0.000 0.000 0.358 212 H C 1.095 176.615 175.328 0.320 0.000 1.103 212 H CA 0.223 56.411 56.048 0.234 0.000 1.426 212 H CB -0.025 29.831 29.762 0.156 0.000 1.424 212 H HN 0.233 nan 8.280 nan 0.000 0.599 213 L N 2.545 123.651 121.223 -0.195 0.000 2.395 213 L HA 0.006 4.346 4.340 -0.000 0.000 0.218 213 L C 0.399 177.021 176.870 -0.413 0.000 1.130 213 L CA 0.404 55.139 54.840 -0.176 0.000 0.826 213 L CB 0.041 41.975 42.059 -0.208 0.000 0.941 213 L HN 0.434 nan 8.230 nan 0.000 0.451 214 C N -0.196 118.502 119.300 -1.004 0.000 2.435 214 C HA 0.369 4.829 4.460 -0.000 0.000 0.333 214 C C 0.514 174.693 174.990 -1.351 0.000 1.202 214 C CA -1.359 57.113 59.018 -0.911 0.000 1.830 214 C CB 1.304 28.675 27.740 -0.616 0.000 2.326 214 C HN 0.377 nan 8.230 nan 0.000 0.507 215 E N 1.784 121.325 120.200 -1.100 0.000 2.374 215 E HA 0.357 4.707 4.350 -0.000 0.000 0.260 215 E C -2.680 173.766 176.600 -0.257 0.000 1.101 215 E CA -1.267 54.541 56.400 -0.987 0.000 0.907 215 E CB -0.039 29.411 29.700 -0.417 0.000 1.014 215 E HN 0.348 nan 8.360 nan 0.000 0.427 216 P HA -0.063 nan 4.420 nan 0.000 0.262 216 P C -0.789 176.506 177.300 -0.008 0.000 1.182 216 P CA 0.355 63.473 63.100 0.029 0.000 0.761 216 P CB 0.668 32.439 31.700 0.119 0.000 0.795 217 S N 3.802 119.366 115.700 -0.227 0.000 2.718 217 S HA 0.523 4.993 4.470 -0.000 0.000 0.300 217 S C -1.858 172.603 174.600 -0.231 0.000 1.117 217 S CA -1.597 56.278 58.200 -0.542 0.000 1.002 217 S CB 0.908 63.550 63.200 -0.932 0.000 1.092 217 S HN 0.136 nan 8.310 nan 0.000 0.542 218 P HA -0.120 nan 4.420 nan 0.000 0.215 218 P C 1.184 178.465 177.300 -0.031 0.000 1.157 218 P CA 1.519 64.552 63.100 -0.111 0.000 0.874 218 P CB 0.022 31.665 31.700 -0.095 0.000 0.790 219 Q N -2.206 117.564 119.800 -0.051 0.000 2.402 219 Q HA 0.114 4.454 4.340 -0.000 0.000 0.206 219 Q C 1.046 177.019 176.000 -0.044 0.000 0.919 219 Q CA 0.021 55.822 55.803 -0.003 0.000 0.923 219 Q CB 0.195 28.914 28.738 -0.031 0.000 1.048 219 Q HN 0.068 nan 8.270 nan 0.000 0.515 220 R N -0.888 119.545 120.500 -0.111 0.000 1.227 220 R HA -0.181 4.158 4.340 -0.000 0.000 0.022 220 R C -0.054 176.062 176.300 -0.305 0.000 0.961 220 R CA 2.015 58.048 56.100 -0.113 0.000 1.953 220 R CB -1.878 28.451 30.300 0.049 0.000 0.169 220 R HN 0.168 nan 8.270 nan 0.000 0.722 221 T N 4.010 118.451 114.554 -0.187 0.000 2.806 221 T HA 0.396 4.746 4.350 -0.000 0.000 0.290 221 T C -2.411 172.092 174.700 -0.328 0.000 0.966 221 T CA -1.114 60.800 62.100 -0.309 0.000 1.060 221 T CB 1.703 70.677 68.868 0.177 0.000 0.927 221 T HN 0.052 nan 8.240 nan 0.000 0.485 222 P HA 0.090 nan 4.420 nan 0.000 0.270 222 P C -0.293 177.039 177.300 0.053 0.000 1.223 222 P CA -0.525 62.483 63.100 -0.152 0.000 0.785 222 P CB 0.348 31.991 31.700 -0.094 0.000 0.923 223 V N 3.549 123.555 119.914 0.153 0.000 2.584 223 V HA -0.091 4.029 4.120 -0.000 0.000 0.303 223 V C 0.712 176.969 176.094 0.272 0.000 1.035 223 V CA 0.767 63.180 62.300 0.188 0.000 1.172 223 V CB -0.610 31.355 31.823 0.236 0.000 0.896 223 V HN 0.311 nan 8.190 nan 0.000 0.486 224 I N 6.604 127.282 120.570 0.179 0.000 2.301 224 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 224 I C -0.005 176.214 176.117 0.169 0.000 1.046 224 I CA -0.181 61.237 61.300 0.198 0.000 1.282 224 I CB -0.005 38.111 38.000 0.192 0.000 1.409 224 I HN 0.506 nan 8.210 nan 0.000 0.484 225 Y N 4.693 125.071 120.300 0.131 0.000 2.403 225 Y HA 0.411 4.960 4.550 -0.000 0.000 0.323 225 Y C 0.684 176.678 175.900 0.157 0.000 1.226 225 Y CA -0.138 58.072 58.100 0.183 0.000 1.235 225 Y CB 1.318 39.938 38.460 0.267 0.000 1.248 225 Y HN 0.464 nan 8.280 nan 0.000 0.489 226 Q N 1.595 121.630 119.800 0.392 0.000 2.389 226 Q HA 0.776 5.116 4.340 -0.000 0.000 0.277 226 Q C -2.043 174.190 176.000 0.389 0.000 1.082 226 Q CA -0.980 55.032 55.803 0.347 0.000 0.810 226 Q CB 2.389 31.339 28.738 0.353 0.000 1.374 226 Q HN 0.778 nan 8.270 nan 0.000 0.422 227 A N 1.049 124.071 122.820 0.338 0.000 2.408 227 A HA 0.867 5.187 4.320 -0.000 0.000 0.295 227 A C -0.679 177.036 177.584 0.219 0.000 1.040 227 A CA 0.058 52.260 52.037 0.274 0.000 0.707 227 A CB 1.522 20.744 19.000 0.371 0.000 1.235 227 A HN 0.939 nan 8.150 nan 0.000 0.418 228 G N 1.790 110.683 108.800 0.156 0.000 1.980 228 G HA2 0.382 4.342 3.960 -0.000 0.000 0.198 228 G HA3 0.382 4.342 3.960 -0.000 0.000 0.198 228 G C -0.180 174.795 174.900 0.125 0.000 1.587 228 G CA -0.552 44.675 45.100 0.212 0.000 0.975 228 G HN 0.454 nan 8.290 nan 0.000 0.682 229 M N 1.656 121.305 119.600 0.082 0.000 2.502 229 M HA 0.134 4.614 4.480 -0.000 0.000 0.243 229 M C 1.820 178.124 176.300 0.006 0.000 1.130 229 M CA 0.346 55.612 55.300 -0.056 0.000 1.055 229 M CB -0.301 32.215 32.600 -0.140 0.000 1.457 229 M HN 0.810 nan 8.290 nan 0.000 0.488 230 S N -0.039 115.724 115.700 0.104 0.000 2.580 230 S HA 0.000 4.470 4.470 -0.000 0.000 0.266 230 S C 1.207 175.856 174.600 0.081 0.000 1.354 230 S CA -0.169 58.101 58.200 0.117 0.000 1.008 230 S CB 1.157 64.502 63.200 0.241 0.000 0.898 230 S HN 0.423 nan 8.310 nan 0.000 0.555 231 E N 0.514 120.774 120.200 0.101 0.000 2.058 231 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 231 E C 2.196 178.815 176.600 0.031 0.000 0.997 231 E CA 1.237 57.698 56.400 0.101 0.000 0.801 231 E CB -0.094 29.671 29.700 0.109 0.000 0.746 231 E HN 0.676 nan 8.360 nan 0.000 0.450 232 R N -0.047 120.445 120.500 -0.013 0.000 2.092 232 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 232 R C 2.139 178.145 176.300 -0.490 0.000 1.119 232 R CA 1.709 57.714 56.100 -0.158 0.000 0.970 232 R CB -0.903 29.335 30.300 -0.104 0.000 0.864 232 R HN 0.243 nan 8.270 nan 0.000 0.440 233 G N -0.132 108.294 108.800 -0.624 0.000 2.402 233 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 233 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 233 G C 1.413 176.264 174.900 -0.082 0.000 1.162 233 G CA 0.541 45.285 45.100 -0.594 0.000 0.777 233 G HN 0.305 nan 8.290 nan 0.000 0.539 234 R N -0.059 120.432 120.500 -0.013 0.000 2.096 234 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 234 R C 2.455 178.797 176.300 0.069 0.000 1.127 234 R CA 1.372 57.510 56.100 0.063 0.000 0.968 234 R CB -0.165 30.199 30.300 0.106 0.000 0.861 234 R HN 0.346 nan 8.270 nan 0.000 0.440 235 E N 0.350 120.585 120.200 0.058 0.000 2.072 235 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 235 E C 1.500 178.136 176.600 0.061 0.000 0.985 235 E CA 1.127 57.582 56.400 0.092 0.000 0.801 235 E CB -0.263 29.504 29.700 0.112 0.000 0.750 235 E HN 0.221 nan 8.360 nan 0.000 0.452 236 F N 0.714 120.629 119.950 -0.058 0.000 2.069 236 F HA -0.207 4.319 4.527 -0.000 0.000 0.298 236 F C 2.119 177.964 175.800 0.074 0.000 1.113 236 F CA 1.937 59.964 58.000 0.044 0.000 1.214 236 F CB -0.817 38.232 39.000 0.081 0.000 0.978 236 F HN 0.118 nan 8.300 nan 0.000 0.474 237 A N 0.523 123.450 122.820 0.179 0.000 1.884 237 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 237 A C 2.415 179.969 177.584 -0.051 0.000 1.197 237 A CA 2.568 54.660 52.037 0.092 0.000 0.637 237 A CB -1.751 17.331 19.000 0.136 0.000 0.827 237 A HN 0.578 nan 8.150 nan 0.000 0.450 238 A N -0.603 122.181 122.820 -0.059 0.000 1.940 238 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 238 A C 2.157 179.560 177.584 -0.303 0.000 1.176 238 A CA 2.173 54.163 52.037 -0.077 0.000 0.631 238 A CB -0.439 18.591 19.000 0.051 0.000 0.814 238 A HN 0.630 nan 8.150 nan 0.000 0.446 239 K N -2.105 117.896 120.400 -0.666 0.000 2.062 239 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 239 K C 1.731 177.764 176.600 -0.945 0.000 1.051 239 K CA 1.497 57.026 56.287 -1.263 0.000 0.941 239 K CB -0.143 31.416 32.500 -1.569 0.000 0.719 239 K HN 0.658 nan 8.250 nan 0.000 0.440 240 H N -1.164 117.587 119.070 -0.532 0.000 2.521 240 H HA 0.270 4.826 4.556 -0.000 0.000 0.267 240 H C 0.047 175.355 175.328 -0.035 0.000 0.963 240 H CA 0.386 56.240 56.048 -0.323 0.000 1.175 240 H CB 0.274 29.724 29.762 -0.519 0.000 1.450 240 H HN 0.160 nan 8.280 nan 0.000 0.472 241 A N 1.770 124.624 122.820 0.056 0.000 2.450 241 A HA 0.080 4.400 4.320 -0.000 0.000 0.255 241 A C 0.968 178.612 177.584 0.100 0.000 1.096 241 A CA -0.140 51.961 52.037 0.107 0.000 0.778 241 A CB 0.481 19.547 19.000 0.111 0.000 1.031 241 A HN 0.394 nan 8.150 nan 0.000 0.494 242 E N 0.738 120.990 120.200 0.087 0.000 2.230 242 E HA 0.006 4.356 4.350 -0.000 0.000 0.192 242 E C -0.297 176.363 176.600 0.100 0.000 0.987 242 E CA 0.624 57.072 56.400 0.081 0.000 0.841 242 E CB 0.128 29.837 29.700 0.015 0.000 0.783 242 E HN 0.674 nan 8.360 nan 0.000 0.481 243 C N 0.626 119.862 119.300 -0.106 0.000 2.609 243 C HA 0.502 4.962 4.460 -0.000 0.000 0.313 243 C C -0.425 174.531 174.990 -0.055 0.000 1.175 243 C CA -0.956 57.917 59.018 -0.241 0.000 1.434 243 C CB 1.573 28.613 27.740 -1.167 0.000 2.005 243 C HN -0.051 nan 8.230 nan 0.000 0.471 244 V N 2.714 122.736 119.914 0.180 0.000 2.487 244 V HA 0.393 4.512 4.120 -0.000 0.000 0.298 244 V C -0.502 175.840 176.094 0.413 0.000 1.028 244 V CA -0.359 62.102 62.300 0.269 0.000 0.860 244 V CB 1.620 33.554 31.823 0.185 0.000 0.991 244 V HN 0.838 nan 8.190 nan 0.000 0.427 245 F N 5.965 126.051 119.950 0.227 0.000 2.368 245 F HA 0.506 5.033 4.527 -0.000 0.000 0.362 245 F C -0.578 175.239 175.800 0.028 0.000 1.137 245 F CA -0.845 57.221 58.000 0.111 0.000 1.161 245 F CB 0.563 39.584 39.000 0.034 0.000 1.265 245 F HN 0.292 nan 8.300 nan 0.000 0.530 246 L N 5.424 126.692 121.223 0.075 0.000 2.334 246 L HA 0.485 4.825 4.340 -0.000 0.000 0.277 246 L C 0.706 177.280 176.870 -0.493 0.000 1.075 246 L CA -0.323 54.396 54.840 -0.201 0.000 0.804 246 L CB 1.244 43.274 42.059 -0.050 0.000 1.174 246 L HN 0.615 nan 8.230 nan 0.000 0.438 247 G N 0.561 108.795 108.800 -0.943 0.000 2.507 247 G HA2 0.584 4.544 3.960 -0.000 0.000 0.271 247 G HA3 0.584 4.544 3.960 -0.000 0.000 0.271 247 G C -0.280 174.012 174.900 -1.014 0.000 1.189 247 G CA 0.130 44.209 45.100 -1.702 0.000 0.859 247 G HN 1.025 nan 8.290 nan 0.000 0.542 248 G N -0.151 108.118 108.800 -0.885 0.000 2.535 248 G HA2 0.266 4.226 3.960 -0.000 0.000 0.662 248 G HA3 0.266 4.226 3.960 -0.000 0.000 0.662 248 G C -0.047 174.899 174.900 0.076 0.000 1.417 248 G CA 0.012 45.038 45.100 -0.124 0.000 0.866 248 G HN 1.156 nan 8.290 nan 0.000 0.647 249 K N -0.686 119.823 120.400 0.180 0.000 2.447 249 K HA 0.487 4.807 4.320 -0.000 0.000 0.205 249 K C 0.117 176.836 176.600 0.198 0.000 1.059 249 K CA 0.424 56.840 56.287 0.214 0.000 1.065 249 K CB 0.740 33.372 32.500 0.219 0.000 0.885 249 K HN 0.715 nan 8.250 nan 0.000 0.545 250 D N -1.630 118.881 120.400 0.185 0.000 2.570 250 D HA 0.162 4.802 4.640 -0.000 0.000 0.244 250 D C 0.702 177.100 176.300 0.165 0.000 1.178 250 D CA -1.038 53.067 54.000 0.174 0.000 0.881 250 D CB 1.579 42.468 40.800 0.148 0.000 1.453 250 D HN -0.240 nan 8.370 nan 0.000 0.447 251 V N 0.592 120.603 119.914 0.163 0.000 2.287 251 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 251 V C 2.107 178.257 176.094 0.093 0.000 1.053 251 V CA 2.003 64.373 62.300 0.116 0.000 1.027 251 V CB -0.778 31.105 31.823 0.099 0.000 0.646 251 V HN 0.636 nan 8.190 nan 0.000 0.447 252 E N -0.242 120.015 120.200 0.095 0.000 2.077 252 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 252 E C 2.289 178.937 176.600 0.080 0.000 0.989 252 E CA 1.891 58.334 56.400 0.071 0.000 0.800 252 E CB -0.276 29.456 29.700 0.052 0.000 0.746 252 E HN 0.620 nan 8.360 nan 0.000 0.452 253 T N 1.713 116.335 114.554 0.113 0.000 2.732 253 T HA -0.086 4.264 4.350 -0.000 0.000 0.261 253 T C 2.092 176.956 174.700 0.274 0.000 1.040 253 T CA 0.731 62.932 62.100 0.169 0.000 1.145 253 T CB -0.269 68.751 68.868 0.253 0.000 0.866 253 T HN 0.054 nan 8.240 nan 0.000 0.427 254 L N 0.775 122.141 121.223 0.239 0.000 2.042 254 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 254 L C 2.719 179.682 176.870 0.155 0.000 1.076 254 L CA 1.468 56.439 54.840 0.218 0.000 0.749 254 L CB -0.484 41.655 42.059 0.134 0.000 0.893 254 L HN 0.206 nan 8.230 nan 0.000 0.432 255 K N -0.142 120.314 120.400 0.093 0.000 2.057 255 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 255 K C 2.191 178.800 176.600 0.014 0.000 1.049 255 K CA 1.598 57.907 56.287 0.037 0.000 0.931 255 K CB -0.218 32.292 32.500 0.018 0.000 0.714 255 K HN 0.108 nan 8.250 nan 0.000 0.440 256 F N 0.564 120.430 119.950 -0.140 0.000 2.095 256 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 256 F C 1.528 177.163 175.800 -0.276 0.000 1.104 256 F CA 1.721 59.550 58.000 -0.284 0.000 1.232 256 F CB -0.326 38.366 39.000 -0.515 0.000 0.987 256 F HN -0.013 nan 8.300 nan 0.000 0.475 257 F N -0.685 119.329 119.950 0.106 0.000 2.206 257 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 257 F C 2.297 178.050 175.800 -0.079 0.000 1.090 257 F CA 0.970 58.971 58.000 0.002 0.000 1.323 257 F CB -0.921 38.152 39.000 0.122 0.000 1.028 257 F HN -0.227 nan 8.300 nan 0.000 0.492 258 V N 0.315 120.290 119.914 0.102 0.000 2.252 258 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 258 V C 1.903 177.970 176.094 -0.046 0.000 1.056 258 V CA 2.226 64.540 62.300 0.023 0.000 1.022 258 V CB -0.502 31.320 31.823 -0.000 0.000 0.641 258 V HN 0.271 nan 8.190 nan 0.000 0.445 259 D N -0.592 119.739 120.400 -0.114 0.000 2.144 259 D HA -0.152 4.488 4.640 -0.000 0.000 0.200 259 D C 1.925 178.102 176.300 -0.205 0.000 0.978 259 D CA 1.505 55.412 54.000 -0.156 0.000 0.833 259 D CB -0.336 40.356 40.800 -0.180 0.000 0.961 259 D HN 0.529 nan 8.370 nan 0.000 0.470 260 D N 0.244 120.449 120.400 -0.325 0.000 2.097 260 D HA -0.096 4.544 4.640 -0.000 0.000 0.195 260 D C 2.138 178.379 176.300 -0.098 0.000 0.989 260 D CA 0.760 54.583 54.000 -0.296 0.000 0.827 260 D CB -0.090 40.449 40.800 -0.435 0.000 0.966 260 D HN 0.129 nan 8.370 nan 0.000 0.456 261 I N -0.071 120.482 120.570 -0.028 0.000 2.179 261 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 261 I C 2.572 178.690 176.117 0.001 0.000 1.088 261 I CA 0.957 62.267 61.300 0.017 0.000 1.357 261 I CB -0.243 37.787 38.000 0.050 0.000 1.051 261 I HN -0.013 nan 8.210 nan 0.000 0.409 262 R N 0.495 120.982 120.500 -0.020 0.000 2.105 262 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 262 R C 2.580 178.860 176.300 -0.032 0.000 1.135 262 R CA 1.457 57.542 56.100 -0.024 0.000 0.967 262 R CB -0.358 29.920 30.300 -0.037 0.000 0.861 262 R HN 0.168 nan 8.270 nan 0.000 0.442 263 K N 0.437 120.807 120.400 -0.051 0.000 2.026 263 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 263 K C 2.049 178.631 176.600 -0.029 0.000 1.048 263 K CA 1.469 57.725 56.287 -0.052 0.000 0.929 263 K CB -0.371 32.085 32.500 -0.075 0.000 0.713 263 K HN 0.353 nan 8.250 nan 0.000 0.439 264 R N 0.147 120.645 120.500 -0.004 0.000 2.193 264 R HA 0.024 4.364 4.340 -0.000 0.000 0.229 264 R C 2.429 178.792 176.300 0.105 0.000 1.110 264 R CA 1.109 57.235 56.100 0.043 0.000 0.988 264 R CB -0.408 29.938 30.300 0.077 0.000 0.871 264 R HN 0.369 nan 8.270 nan 0.000 0.458 265 A N 1.208 124.079 122.820 0.084 0.000 2.066 265 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 265 A C 1.691 179.319 177.584 0.074 0.000 1.157 265 A CA 0.913 53.025 52.037 0.125 0.000 0.670 265 A CB -0.080 18.943 19.000 0.038 0.000 0.804 265 A HN 0.188 nan 8.150 nan 0.000 0.453 266 K N 0.552 120.945 120.400 -0.010 0.000 2.026 266 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 266 K C 2.023 178.558 176.600 -0.109 0.000 1.048 266 K CA 1.712 57.964 56.287 -0.058 0.000 0.929 266 K CB -0.245 32.215 32.500 -0.067 0.000 0.713 266 K HN 0.707 nan 8.250 nan 0.000 0.439 267 K N 0.338 120.618 120.400 -0.201 0.000 2.360 267 K HA -0.178 4.142 4.320 -0.000 0.000 0.201 267 K C 0.931 177.246 176.600 -0.474 0.000 1.046 267 K CA 1.530 57.602 56.287 -0.359 0.000 0.940 267 K CB -0.199 32.019 32.500 -0.471 0.000 0.748 267 K HN 0.238 nan 8.250 nan 0.000 0.465 268 Y N 0.412 120.654 120.300 -0.096 0.000 2.468 268 Y HA 0.252 4.802 4.550 -0.000 0.000 0.268 268 Y C 1.372 177.198 175.900 -0.124 0.000 1.177 268 Y CA 0.118 58.145 58.100 -0.122 0.000 1.265 268 Y CB 0.780 39.138 38.460 -0.171 0.000 1.103 268 Y HN 0.342 nan 8.280 nan 0.000 0.522 269 G N 0.836 109.622 108.800 -0.024 0.000 2.143 269 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 269 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 269 G C 0.250 175.119 174.900 -0.052 0.000 0.991 269 G CA -0.370 44.703 45.100 -0.045 0.000 0.689 269 G HN 0.268 nan 8.290 nan 0.000 0.522 270 R N 0.133 120.610 120.500 -0.039 0.000 2.349 270 R HA 0.253 4.593 4.340 -0.000 0.000 0.299 270 R C 0.019 176.247 176.300 -0.119 0.000 1.027 270 R CA -0.854 55.203 56.100 -0.071 0.000 0.958 270 R CB 0.630 30.898 30.300 -0.053 0.000 1.047 270 R HN 0.189 nan 8.270 nan 0.000 0.468 271 N N 3.767 122.324 118.700 -0.238 0.000 2.416 271 N HA 0.027 4.767 4.740 -0.000 0.000 0.265 271 N C -1.861 173.518 175.510 -0.217 0.000 1.195 271 N CA -1.667 51.181 53.050 -0.336 0.000 0.943 271 N CB 1.068 39.108 38.487 -0.745 0.000 1.115 271 N HN 0.245 nan 8.380 nan 0.000 0.481 272 P HA -0.051 nan 4.420 nan 0.000 0.225 272 P C 0.206 177.511 177.300 0.008 0.000 1.148 272 P CA 0.884 63.962 63.100 -0.036 0.000 0.779 272 P CB 0.341 32.018 31.700 -0.037 0.000 0.780 273 D N -1.981 118.414 120.400 -0.008 0.000 2.371 273 D HA -0.107 4.533 4.640 -0.000 0.000 0.221 273 D C 0.937 177.428 176.300 0.319 0.000 0.986 273 D CA 0.929 54.986 54.000 0.096 0.000 0.899 273 D CB -0.441 40.400 40.800 0.068 0.000 0.902 273 D HN 0.324 nan 8.370 nan 0.000 0.530 274 H N -0.276 118.846 119.070 0.088 0.000 2.543 274 H HA 0.271 4.827 4.556 -0.000 0.000 0.269 274 H C 0.327 175.751 175.328 0.161 0.000 1.005 274 H CA -0.026 56.083 56.048 0.102 0.000 1.146 274 H CB -0.069 29.648 29.762 -0.075 0.000 1.353 274 H HN 0.153 nan 8.280 nan 0.000 0.595 275 I N 1.297 122.026 120.570 0.265 0.000 2.389 275 I HA 0.201 4.371 4.170 -0.000 0.000 0.288 275 I C -0.180 176.025 176.117 0.147 0.000 0.999 275 I CA -0.944 60.473 61.300 0.194 0.000 1.129 275 I CB 1.634 39.694 38.000 0.100 0.000 1.288 275 I HN -0.232 nan 8.210 nan 0.000 0.444 276 K N 6.793 127.270 120.400 0.127 0.000 2.143 276 K HA 0.578 4.898 4.320 -0.000 0.000 0.272 276 K C -0.653 175.956 176.600 0.016 0.000 1.001 276 K CA -0.688 55.581 56.287 -0.031 0.000 0.915 276 K CB 1.795 34.206 32.500 -0.149 0.000 1.047 276 K HN 0.445 nan 8.250 nan 0.000 0.458 277 M N 3.209 122.723 119.600 -0.144 0.000 2.167 277 M HA 0.376 4.856 4.480 -0.000 0.000 0.333 277 M C -0.884 175.253 176.300 -0.271 0.000 1.030 277 M CA -0.565 54.691 55.300 -0.074 0.000 0.963 277 M CB 0.328 32.880 32.600 -0.079 0.000 1.589 277 M HN 0.353 nan 8.290 nan 0.000 0.431 278 F N 1.533 121.459 119.950 -0.040 0.000 2.467 278 F HA 0.728 5.255 4.527 -0.000 0.000 0.336 278 F C 0.481 176.272 175.800 -0.014 0.000 1.123 278 F CA -0.703 57.247 58.000 -0.083 0.000 0.964 278 F CB 1.652 40.641 39.000 -0.017 0.000 1.136 278 F HN 0.648 nan 8.300 nan 0.000 0.447 279 A N 1.805 124.616 122.820 -0.015 0.000 2.281 279 A HA 0.824 5.144 4.320 -0.000 0.000 0.329 279 A C 0.145 177.905 177.584 0.293 0.000 1.122 279 A CA -0.357 51.774 52.037 0.157 0.000 0.850 279 A CB 0.559 19.618 19.000 0.099 0.000 1.207 279 A HN 0.872 nan 8.150 nan 0.000 0.495 280 G N -0.839 108.163 108.800 0.335 0.000 2.448 280 G HA2 0.544 4.504 3.960 -0.000 0.000 0.285 280 G HA3 0.544 4.504 3.960 -0.000 0.000 0.285 280 G C -0.742 174.218 174.900 0.100 0.000 1.176 280 G CA -0.335 44.668 45.100 -0.162 0.000 0.852 280 G HN 0.863 nan 8.290 nan 0.000 0.530 281 I N -0.173 120.357 120.570 -0.066 0.000 2.775 281 I HA 0.381 4.551 4.170 -0.000 0.000 0.295 281 I C -0.959 175.098 176.117 -0.101 0.000 1.287 281 I CA -0.756 60.538 61.300 -0.010 0.000 1.029 281 I CB 1.839 39.733 38.000 -0.176 0.000 1.282 281 I HN 0.528 nan 8.210 nan 0.000 0.426 282 C N 6.040 125.312 119.300 -0.047 0.000 2.382 282 C HA 0.770 5.229 4.460 -0.000 0.000 0.327 282 C C -0.252 174.713 174.990 -0.043 0.000 1.250 282 C CA -0.712 58.212 59.018 -0.155 0.000 1.707 282 C CB 0.962 28.542 27.740 -0.266 0.000 2.272 282 C HN 0.412 nan 8.230 nan 0.000 0.506 283 V N 3.998 123.898 119.914 -0.023 0.000 2.483 283 V HA 0.487 4.607 4.120 -0.000 0.000 0.297 283 V C -0.416 175.792 176.094 0.192 0.000 1.027 283 V CA -0.203 62.158 62.300 0.102 0.000 0.855 283 V CB 1.523 33.447 31.823 0.168 0.000 0.995 283 V HN 0.769 nan 8.190 nan 0.000 0.424 284 I N 5.422 126.122 120.570 0.216 0.000 2.390 284 I HA 0.531 4.701 4.170 -0.000 0.000 0.283 284 I C -0.616 175.577 176.117 0.127 0.000 1.016 284 I CA -0.611 60.831 61.300 0.236 0.000 1.151 284 I CB 1.838 39.991 38.000 0.255 0.000 1.293 284 I HN 0.374 nan 8.210 nan 0.000 0.458 285 V N 5.730 125.713 119.914 0.116 0.000 2.769 285 V HA 0.968 5.088 4.120 -0.000 0.000 0.312 285 V C -0.167 175.947 176.094 0.034 0.000 1.061 285 V CA -0.098 62.240 62.300 0.063 0.000 0.931 285 V CB 2.071 33.930 31.823 0.061 0.000 1.010 285 V HN 0.806 nan 8.190 nan 0.000 0.433 286 G N 3.405 112.210 108.800 0.008 0.000 2.704 286 G HA2 0.386 4.346 3.960 -0.000 0.000 0.293 286 G HA3 0.386 4.346 3.960 -0.000 0.000 0.293 286 G C -0.227 174.672 174.900 -0.002 0.000 1.421 286 G CA -0.531 44.567 45.100 -0.003 0.000 0.870 286 G HN 0.718 nan 8.290 nan 0.000 0.492 287 K N -0.999 119.399 120.400 -0.002 0.000 2.152 287 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 287 K C 1.286 177.890 176.600 0.007 0.000 1.048 287 K CA 1.797 58.083 56.287 -0.001 0.000 0.933 287 K CB -0.088 32.411 32.500 -0.002 0.000 0.721 287 K HN 0.670 nan 8.250 nan 0.000 0.447 288 T N -4.243 110.318 114.554 0.011 0.000 2.901 288 T HA 0.154 4.504 4.350 -0.000 0.000 0.293 288 T C 0.508 175.236 174.700 0.046 0.000 1.084 288 T CA -0.851 61.268 62.100 0.033 0.000 1.008 288 T CB 1.679 70.563 68.868 0.027 0.000 1.170 288 T HN 0.083 nan 8.240 nan 0.000 0.509 289 H N 0.640 119.700 119.070 -0.017 0.000 2.353 289 H HA -0.095 4.461 4.556 -0.000 0.000 0.298 289 H C 1.439 176.754 175.328 -0.023 0.000 1.103 289 H CA 2.626 58.663 56.048 -0.018 0.000 1.293 289 H CB -0.246 29.504 29.762 -0.019 0.000 1.372 289 H HN 0.711 nan 8.280 nan 0.000 0.501 290 D N 0.249 120.653 120.400 0.007 0.000 2.133 290 D HA -0.166 4.473 4.640 -0.000 0.000 0.192 290 D C 2.089 178.335 176.300 -0.090 0.000 1.001 290 D CA 1.673 55.647 54.000 -0.043 0.000 0.844 290 D CB -0.229 40.570 40.800 -0.001 0.000 0.944 290 D HN 0.632 nan 8.370 nan 0.000 0.447 291 E N 0.276 120.435 120.200 -0.068 0.000 2.047 291 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 291 E C 2.147 178.683 176.600 -0.106 0.000 0.987 291 E CA 0.899 57.258 56.400 -0.069 0.000 0.799 291 E CB -0.077 29.602 29.700 -0.036 0.000 0.752 291 E HN 0.201 nan 8.360 nan 0.000 0.449 292 A N 1.392 124.136 122.820 -0.126 0.000 1.883 292 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 292 A C 2.155 179.612 177.584 -0.212 0.000 1.186 292 A CA 1.463 53.412 52.037 -0.147 0.000 0.624 292 A CB -0.344 18.570 19.000 -0.145 0.000 0.822 292 A HN 0.128 nan 8.150 nan 0.000 0.444 293 M N -0.894 118.532 119.600 -0.291 0.000 2.229 293 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 293 M C 1.939 178.122 176.300 -0.195 0.000 1.063 293 M CA 1.697 56.839 55.300 -0.263 0.000 1.114 293 M CB -1.193 31.239 32.600 -0.280 0.000 1.387 293 M HN 0.574 nan 8.290 nan 0.000 0.420 294 E N 1.105 121.203 120.200 -0.170 0.000 2.077 294 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 294 E C 1.826 178.291 176.600 -0.225 0.000 0.989 294 E CA 1.656 57.966 56.400 -0.151 0.000 0.800 294 E CB -0.049 29.588 29.700 -0.105 0.000 0.746 294 E HN 0.434 nan 8.360 nan 0.000 0.452 295 K N 0.223 120.448 120.400 -0.292 0.000 2.009 295 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 295 K C 2.367 178.464 176.600 -0.839 0.000 1.049 295 K CA 1.496 57.434 56.287 -0.582 0.000 0.929 295 K CB -0.494 31.741 32.500 -0.442 0.000 0.714 295 K HN 0.200 nan 8.250 nan 0.000 0.440 296 L N 1.565 122.523 121.223 -0.441 0.000 2.013 296 L HA -0.333 4.007 4.340 -0.000 0.000 0.212 296 L C 2.105 178.835 176.870 -0.233 0.000 1.073 296 L CA 1.794 56.467 54.840 -0.279 0.000 0.753 296 L CB -0.459 41.502 42.059 -0.164 0.000 0.890 296 L HN 0.184 nan 8.230 nan 0.000 0.432 297 N N -1.101 117.478 118.700 -0.201 0.000 2.120 297 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 297 N C 2.036 177.497 175.510 -0.081 0.000 1.024 297 N CA 1.193 54.167 53.050 -0.126 0.000 0.852 297 N CB -0.472 37.951 38.487 -0.107 0.000 1.003 297 N HN 0.538 nan 8.380 nan 0.000 0.424 298 S N -0.230 115.404 115.700 -0.109 0.000 2.368 298 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 298 S C 1.655 176.441 174.600 0.309 0.000 1.030 298 S CA 1.169 59.407 58.200 0.062 0.000 0.999 298 S CB -0.569 62.661 63.200 0.049 0.000 0.844 298 S HN 0.607 nan 8.310 nan 0.000 0.459 299 F N 0.896 120.928 119.950 0.137 0.000 2.186 299 F HA -0.068 4.458 4.527 -0.000 0.000 0.299 299 F C 2.818 178.673 175.800 0.091 0.000 1.090 299 F CA 0.771 58.828 58.000 0.094 0.000 1.307 299 F CB -0.368 38.516 39.000 -0.193 0.000 1.019 299 F HN 0.284 nan 8.300 nan 0.000 0.489 300 Q N 1.901 121.775 119.800 0.123 0.000 2.170 300 Q HA -0.220 4.120 4.340 -0.000 0.000 0.203 300 Q C 2.004 178.052 176.000 0.081 0.000 0.976 300 Q CA 1.703 57.518 55.803 0.019 0.000 0.858 300 Q CB -0.405 28.279 28.738 -0.090 0.000 0.907 300 Q HN 0.394 nan 8.270 nan 0.000 0.433 301 K N -1.277 119.147 120.400 0.041 0.000 2.152 301 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 301 K C 0.953 177.419 176.600 -0.223 0.000 1.048 301 K CA 1.467 57.676 56.287 -0.131 0.000 0.933 301 K CB -0.183 32.165 32.500 -0.253 0.000 0.721 301 K HN 0.348 nan 8.250 nan 0.000 0.447 302 Y N -0.903 119.494 120.300 0.162 0.000 2.458 302 Y HA 0.099 4.649 4.550 -0.000 0.000 0.254 302 Y C 0.514 176.536 175.900 0.203 0.000 1.120 302 Y CA -0.730 57.450 58.100 0.134 0.000 1.282 302 Y CB 0.176 38.715 38.460 0.131 0.000 1.109 302 Y HN 0.132 nan 8.280 nan 0.000 0.526 303 W N 2.627 124.026 121.300 0.164 0.000 2.505 303 W HA 0.064 4.724 4.660 -0.000 0.000 0.332 303 W C 0.023 176.647 176.519 0.175 0.000 1.434 303 W CA 0.811 58.259 57.345 0.171 0.000 1.320 303 W CB 0.773 30.282 29.460 0.082 0.000 1.363 303 W HN -0.171 nan 8.180 nan 0.000 0.565 304 S N 7.283 123.028 115.700 0.075 0.000 2.420 304 S HA 0.125 4.595 4.470 -0.000 0.000 0.313 304 S C 1.076 175.726 174.600 0.084 0.000 1.079 304 S CA -0.774 57.473 58.200 0.079 0.000 1.104 304 S CB 0.714 63.948 63.200 0.056 0.000 0.969 304 S HN 0.640 nan 8.310 nan 0.000 0.471 305 L N 3.892 125.186 121.223 0.119 0.000 2.042 305 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 305 L C 2.270 179.156 176.870 0.025 0.000 1.076 305 L CA 1.907 56.806 54.840 0.099 0.000 0.749 305 L CB -0.358 41.753 42.059 0.086 0.000 0.893 305 L HN 0.729 nan 8.230 nan 0.000 0.432 306 E N -0.288 119.931 120.200 0.033 0.000 2.077 306 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 306 E C 1.972 178.537 176.600 -0.058 0.000 0.989 306 E CA 1.411 57.825 56.400 0.023 0.000 0.800 306 E CB -0.371 29.403 29.700 0.123 0.000 0.746 306 E HN 0.517 nan 8.360 nan 0.000 0.452 307 G N -0.106 108.647 108.800 -0.080 0.000 2.446 307 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 307 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 307 G C 1.369 176.039 174.900 -0.384 0.000 1.168 307 G CA 1.109 46.061 45.100 -0.247 0.000 0.771 307 G HN 0.333 nan 8.290 nan 0.000 0.551 308 H N -0.245 118.738 119.070 -0.146 0.000 2.387 308 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 308 H C 2.670 177.943 175.328 -0.093 0.000 1.099 308 H CA 0.998 57.004 56.048 -0.069 0.000 1.315 308 H CB -0.171 29.517 29.762 -0.123 0.000 1.380 308 H HN 0.144 nan 8.280 nan 0.000 0.513 309 L N 0.768 121.893 121.223 -0.163 0.000 2.046 309 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 309 L C 2.784 179.425 176.870 -0.382 0.000 1.077 309 L CA 1.586 56.150 54.840 -0.460 0.000 0.747 309 L CB -1.405 40.014 42.059 -1.067 0.000 0.896 309 L HN 0.181 nan 8.230 nan 0.000 0.432 310 A N -1.490 121.170 122.820 -0.267 0.000 1.883 310 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 310 A C 2.319 179.976 177.584 0.122 0.000 1.186 310 A CA 1.935 54.007 52.037 0.059 0.000 0.624 310 A CB -0.993 18.028 19.000 0.035 0.000 0.822 310 A HN 0.604 nan 8.150 nan 0.000 0.444 311 H N -2.992 115.967 119.070 -0.186 0.000 2.290 311 H HA -0.246 4.310 4.556 -0.000 0.000 0.298 311 H C 2.037 177.463 175.328 0.164 0.000 1.087 311 H CA 1.957 57.899 56.048 -0.177 0.000 1.291 311 H CB -0.262 29.394 29.762 -0.177 0.000 1.369 311 H HN 0.578 nan 8.280 nan 0.000 0.492 312 Y N 0.841 121.240 120.300 0.165 0.000 2.114 312 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 312 Y C 2.599 178.601 175.900 0.169 0.000 1.165 312 Y CA 1.908 60.061 58.100 0.088 0.000 1.148 312 Y CB -0.838 37.615 38.460 -0.011 0.000 0.972 312 Y HN 0.305 nan 8.280 nan 0.000 0.504 313 G N -0.713 108.284 108.800 0.328 0.000 2.514 313 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 313 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 313 G C 1.928 176.957 174.900 0.214 0.000 1.198 313 G CA 0.949 46.223 45.100 0.291 0.000 0.780 313 G HN 0.631 nan 8.290 nan 0.000 0.565 314 G N 0.659 109.669 108.800 0.350 0.000 2.469 314 G HA2 0.021 3.981 3.960 -0.000 0.000 0.219 314 G HA3 0.021 3.981 3.960 -0.000 0.000 0.219 314 G C 1.744 176.790 174.900 0.244 0.000 1.150 314 G CA 1.454 46.703 45.100 0.248 0.000 0.763 314 G HN 0.681 nan 8.290 nan 0.000 0.561 315 G N -0.359 108.610 108.800 0.282 0.000 2.464 315 G HA2 0.064 4.024 3.960 -0.000 0.000 0.217 315 G HA3 0.064 4.024 3.960 -0.000 0.000 0.217 315 G C 1.782 176.545 174.900 -0.229 0.000 1.138 315 G CA 1.961 47.078 45.100 0.029 0.000 0.793 315 G HN 0.646 nan 8.290 nan 0.000 0.539 316 T N -4.389 110.020 114.554 -0.242 0.000 2.969 316 T HA 0.383 4.733 4.350 -0.000 0.000 0.250 316 T C 1.960 176.529 174.700 -0.218 0.000 1.021 316 T CA 1.011 62.952 62.100 -0.266 0.000 1.003 316 T CB 0.336 68.948 68.868 -0.428 0.000 1.040 316 T HN 1.262 nan 8.240 nan 0.000 0.492 317 G N 0.837 109.551 108.800 -0.143 0.000 2.184 317 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.264 317 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.264 317 G C -0.156 174.628 174.900 -0.194 0.000 0.975 317 G CA 0.232 45.236 45.100 -0.161 0.000 0.642 317 G HN 0.664 nan 8.290 nan 0.000 0.536 318 Y N 1.200 121.533 120.300 0.054 0.000 2.404 318 Y HA 0.463 5.013 4.550 -0.000 0.000 0.344 318 Y C 0.474 176.552 175.900 0.297 0.000 0.995 318 Y CA -0.682 57.529 58.100 0.185 0.000 1.201 318 Y CB 1.146 39.715 38.460 0.180 0.000 1.151 318 Y HN 0.086 nan 8.280 nan 0.000 0.517 319 D N 4.484 125.162 120.400 0.465 0.000 2.393 319 D HA 0.112 4.752 4.640 -0.000 0.000 0.232 319 D C 0.481 177.133 176.300 0.586 0.000 1.192 319 D CA 0.173 54.453 54.000 0.466 0.000 0.882 319 D CB 0.618 41.590 40.800 0.287 0.000 1.038 319 D HN 0.625 nan 8.370 nan 0.000 0.499 320 L N 2.564 124.127 121.223 0.566 0.000 2.395 320 L HA -0.089 4.250 4.340 -0.000 0.000 0.218 320 L C 2.336 179.491 176.870 0.475 0.000 1.130 320 L CA 0.532 55.653 54.840 0.467 0.000 0.826 320 L CB -0.400 41.757 42.059 0.164 0.000 0.941 320 L HN 0.379 nan 8.230 nan 0.000 0.451 321 S N -0.074 115.915 115.700 0.482 0.000 2.419 321 S HA -0.201 4.269 4.470 -0.000 0.000 0.235 321 S C 1.804 176.495 174.600 0.152 0.000 1.019 321 S CA 0.909 59.259 58.200 0.250 0.000 0.982 321 S CB -0.254 62.915 63.200 -0.051 0.000 0.789 321 S HN 0.449 nan 8.310 nan 0.000 0.490 322 K N -0.164 120.329 120.400 0.154 0.000 2.288 322 K HA 0.087 4.407 4.320 -0.000 0.000 0.201 322 K C -0.261 176.271 176.600 -0.114 0.000 1.048 322 K CA 0.513 56.775 56.287 -0.042 0.000 0.956 322 K CB -0.076 32.300 32.500 -0.206 0.000 0.746 322 K HN 0.499 nan 8.250 nan 0.000 0.461 323 Y N 0.310 120.650 120.300 0.068 0.000 2.376 323 Y HA 0.144 4.694 4.550 -0.000 0.000 0.325 323 Y C 0.742 176.656 175.900 0.022 0.000 1.199 323 Y CA -0.608 57.518 58.100 0.044 0.000 1.206 323 Y CB 1.548 40.029 38.460 0.034 0.000 1.229 323 Y HN -0.212 nan 8.280 nan 0.000 0.480 324 S N 0.187 115.985 115.700 0.164 0.000 2.632 324 S HA 0.132 4.602 4.470 -0.000 0.000 0.271 324 S C 1.181 175.818 174.600 0.061 0.000 1.260 324 S CA -0.401 57.853 58.200 0.091 0.000 1.010 324 S CB 0.909 64.147 63.200 0.063 0.000 0.965 324 S HN 0.804 nan 8.310 nan 0.000 0.534 325 S N 2.589 118.298 115.700 0.015 0.000 2.372 325 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 325 S C 1.636 176.181 174.600 -0.092 0.000 1.044 325 S CA 1.929 60.104 58.200 -0.041 0.000 1.050 325 S CB -0.650 62.531 63.200 -0.032 0.000 0.901 325 S HN 0.891 nan 8.310 nan 0.000 0.447 326 N N 0.816 119.496 118.700 -0.033 0.000 2.521 326 N HA -0.018 4.722 4.740 -0.000 0.000 0.188 326 N C -0.564 174.962 175.510 0.027 0.000 1.146 326 N CA 0.292 53.334 53.050 -0.012 0.000 0.893 326 N CB -0.128 38.399 38.487 0.068 0.000 0.975 326 N HN 0.330 nan 8.380 nan 0.000 0.451 327 D N 0.625 121.036 120.400 0.019 0.000 2.344 327 D HA 0.144 4.784 4.640 -0.000 0.000 0.244 327 D C -0.723 175.523 176.300 -0.091 0.000 1.134 327 D CA 0.324 54.399 54.000 0.125 0.000 0.930 327 D CB 0.801 41.778 40.800 0.295 0.000 1.175 327 D HN 0.100 nan 8.370 nan 0.000 0.437 328 Y N 0.262 120.580 120.300 0.030 0.000 2.409 328 Y HA 0.284 4.834 4.550 -0.000 0.000 0.343 328 Y C 0.966 176.813 175.900 -0.088 0.000 0.973 328 Y CA -0.623 57.451 58.100 -0.044 0.000 1.064 328 Y CB 1.831 40.280 38.460 -0.019 0.000 1.207 328 Y HN 0.247 nan 8.280 nan 0.000 0.452 329 I N 0.743 121.246 120.570 -0.111 0.000 2.681 329 I HA 0.100 4.270 4.170 -0.000 0.000 0.247 329 I C 1.746 177.795 176.117 -0.113 0.000 1.091 329 I CA 1.038 62.185 61.300 -0.254 0.000 1.442 329 I CB 0.056 37.661 38.000 -0.658 0.000 1.219 329 I HN 0.833 nan 8.210 nan 0.000 0.451 330 G N -0.947 107.803 108.800 -0.084 0.000 2.766 330 G HA2 0.028 3.988 3.960 -0.000 0.000 0.206 330 G HA3 0.028 3.988 3.960 -0.000 0.000 0.206 330 G C 1.033 175.969 174.900 0.060 0.000 2.072 330 G CA 0.439 45.536 45.100 -0.006 0.000 0.798 330 G HN 0.243 nan 8.290 nan 0.000 0.703 331 S N 0.028 115.767 115.700 0.066 0.000 2.526 331 S HA 0.382 4.852 4.470 -0.000 0.000 0.220 331 S C 0.470 175.210 174.600 0.233 0.000 1.017 331 S CA -0.295 57.969 58.200 0.106 0.000 0.930 331 S CB 0.431 63.656 63.200 0.042 0.000 0.856 331 S HN 0.154 nan 8.310 nan 0.000 0.497 332 I N 3.141 123.794 120.570 0.138 0.000 2.428 332 I HA 0.301 4.471 4.170 -0.000 0.000 0.296 332 I C 0.875 176.885 176.117 -0.178 0.000 0.985 332 I CA -0.419 60.903 61.300 0.037 0.000 1.260 332 I CB 1.278 39.244 38.000 -0.056 0.000 1.389 332 I HN 0.167 nan 8.210 nan 0.000 0.484 333 S N 4.512 119.900 115.700 -0.520 0.000 2.593 333 S HA 0.235 4.705 4.470 -0.000 0.000 0.269 333 S C 1.107 175.410 174.600 -0.495 0.000 1.334 333 S CA -0.721 56.887 58.200 -0.987 0.000 1.015 333 S CB 1.560 64.177 63.200 -0.973 0.000 0.912 333 S HN 0.368 nan 8.310 nan 0.000 0.541 334 V N 2.803 122.454 119.914 -0.440 0.000 2.343 334 V HA -0.047 4.073 4.120 -0.000 0.000 0.247 334 V C 2.744 178.697 176.094 -0.236 0.000 1.051 334 V CA 2.306 64.413 62.300 -0.321 0.000 1.036 334 V CB -1.701 29.971 31.823 -0.252 0.000 0.654 334 V HN 1.076 nan 8.190 nan 0.000 0.451 335 G N -0.902 107.777 108.800 -0.202 0.000 2.450 335 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.220 335 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.220 335 G C 1.539 176.357 174.900 -0.136 0.000 1.130 335 G CA 1.032 46.050 45.100 -0.137 0.000 0.760 335 G HN 0.582 nan 8.290 nan 0.000 0.557 336 E N -0.064 120.035 120.200 -0.168 0.000 2.076 336 E HA -0.006 4.344 4.350 -0.000 0.000 0.190 336 E C 2.525 179.034 176.600 -0.152 0.000 0.979 336 E CA 0.223 56.541 56.400 -0.137 0.000 0.807 336 E CB -0.135 29.490 29.700 -0.126 0.000 0.761 336 E HN 0.479 nan 8.360 nan 0.000 0.454 337 I N 1.119 121.565 120.570 -0.207 0.000 2.194 337 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 337 I C 2.333 178.299 176.117 -0.251 0.000 1.093 337 I CA 1.211 62.357 61.300 -0.255 0.000 1.355 337 I CB -0.295 37.487 38.000 -0.362 0.000 1.046 337 I HN 0.245 nan 8.210 nan 0.000 0.413 338 I N 0.201 120.641 120.570 -0.217 0.000 2.353 338 I HA -0.254 3.915 4.170 -0.000 0.000 0.248 338 I C 2.418 178.474 176.117 -0.102 0.000 1.119 338 I CA 1.086 62.285 61.300 -0.168 0.000 1.417 338 I CB -0.577 37.347 38.000 -0.127 0.000 1.078 338 I HN 0.353 nan 8.210 nan 0.000 0.421 339 N N 1.330 119.975 118.700 -0.090 0.000 2.166 339 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 339 N C 1.515 176.990 175.510 -0.058 0.000 1.019 339 N CA 1.301 54.314 53.050 -0.061 0.000 0.856 339 N CB 0.012 38.464 38.487 -0.058 0.000 0.993 339 N HN 0.318 nan 8.380 nan 0.000 0.426 340 N N 1.007 119.662 118.700 -0.074 0.000 2.188 340 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 340 N C 1.703 177.187 175.510 -0.044 0.000 1.018 340 N CA 0.647 53.660 53.050 -0.062 0.000 0.858 340 N CB -0.343 38.103 38.487 -0.068 0.000 0.989 340 N HN 0.396 nan 8.380 nan 0.000 0.426 341 M N 0.730 120.298 119.600 -0.054 0.000 2.229 341 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 341 M C 1.513 177.897 176.300 0.140 0.000 1.063 341 M CA 1.115 56.415 55.300 -0.000 0.000 1.114 341 M CB -0.008 32.535 32.600 -0.095 0.000 1.387 341 M HN 0.161 nan 8.290 nan 0.000 0.420 342 S N 0.416 116.171 115.700 0.092 0.000 2.603 342 S HA -0.024 4.446 4.470 -0.000 0.000 0.229 342 S C 0.512 175.161 174.600 0.082 0.000 0.972 342 S CA -0.090 58.212 58.200 0.171 0.000 0.935 342 S CB -0.631 62.616 63.200 0.078 0.000 0.769 342 S HN 0.563 nan 8.310 nan 0.000 0.536 343 K N 0.246 120.583 120.400 -0.104 0.000 2.208 343 K HA 0.468 4.788 4.320 -0.000 0.000 0.247 343 K C 0.333 176.449 176.600 -0.806 0.000 0.953 343 K CA -0.919 55.132 56.287 -0.394 0.000 0.837 343 K CB 1.214 33.581 32.500 -0.220 0.000 1.131 343 K HN 0.027 nan 8.250 nan 0.000 0.431 344 L N 0.794 121.366 121.223 -1.085 0.000 2.261 344 L HA -0.185 4.155 4.340 -0.000 0.000 0.216 344 L C 1.191 177.752 176.870 -0.516 0.000 1.114 344 L CA 1.506 55.563 54.840 -1.305 0.000 0.777 344 L CB -0.299 41.222 42.059 -0.897 0.000 0.910 344 L HN 0.849 nan 8.230 nan 0.000 0.440 345 D N -1.455 118.787 120.400 -0.263 0.000 2.559 345 D HA 0.024 4.664 4.640 -0.000 0.000 0.234 345 D C 1.102 177.409 176.300 0.012 0.000 1.226 345 D CA 0.199 54.178 54.000 -0.037 0.000 0.830 345 D CB 0.456 41.249 40.800 -0.011 0.000 1.028 345 D HN 0.122 nan 8.370 nan 0.000 0.492 346 G N 0.417 109.218 108.800 0.000 0.000 3.805 346 G HA2 0.073 4.033 3.960 -0.000 0.000 0.290 346 G HA3 0.073 4.033 3.960 -0.000 0.000 0.290 346 G C 0.562 175.519 174.900 0.095 0.000 1.077 346 G CA -0.361 44.760 45.100 0.036 0.000 0.852 346 G HN -0.094 nan 8.290 nan 0.000 0.531 347 K N -0.855 119.647 120.400 0.170 0.000 2.526 347 K HA 0.251 4.571 4.320 -0.000 0.000 0.256 347 K C 0.231 176.891 176.600 0.101 0.000 1.035 347 K CA -1.163 55.220 56.287 0.160 0.000 1.011 347 K CB 0.634 33.316 32.500 0.303 0.000 1.343 347 K HN 0.052 nan 8.250 nan 0.000 0.510 348 W N 0.833 121.928 121.300 -0.343 0.000 2.961 348 W HA 0.070 4.730 4.660 -0.000 0.000 0.240 348 W C -0.584 175.663 176.519 -0.453 0.000 1.305 348 W CA -0.199 56.841 57.345 -0.508 0.000 1.465 348 W CB -0.400 28.564 29.460 -0.827 0.000 1.135 348 W HN 0.174 nan 8.180 nan 0.000 0.688 349 F N 0.660 120.793 119.950 0.306 0.000 2.522 349 F HA 0.281 4.808 4.527 -0.000 0.000 0.324 349 F C 0.469 176.375 175.800 0.177 0.000 1.077 349 F CA -1.990 56.131 58.000 0.202 0.000 0.944 349 F CB 0.583 39.695 39.000 0.186 0.000 1.175 349 F HN -0.509 nan 8.300 nan 0.000 0.468 350 K N 2.030 122.647 120.400 0.362 0.000 2.484 350 K HA 0.250 4.570 4.320 -0.000 0.000 0.280 350 K C -1.155 175.570 176.600 0.207 0.000 1.013 350 K CA 0.038 56.472 56.287 0.245 0.000 1.029 350 K CB 0.158 32.793 32.500 0.224 0.000 0.902 350 K HN 0.608 nan 8.250 nan 0.000 0.481 351 L N 3.620 124.945 121.223 0.170 0.000 2.272 351 L HA 0.408 4.748 4.340 -0.000 0.000 0.289 351 L C -0.784 176.152 176.870 0.111 0.000 1.032 351 L CA 0.372 55.304 54.840 0.153 0.000 0.810 351 L CB 1.562 43.727 42.059 0.177 0.000 1.205 351 L HN 0.636 nan 8.230 nan 0.000 0.422 352 S N 4.486 120.241 115.700 0.091 0.000 2.474 352 S HA 0.739 5.209 4.470 -0.000 0.000 0.321 352 S C -0.936 173.715 174.600 0.085 0.000 1.080 352 S CA -0.540 57.701 58.200 0.069 0.000 1.106 352 S CB 0.608 63.827 63.200 0.032 0.000 0.984 352 S HN 0.475 nan 8.310 nan 0.000 0.464 353 V N 4.770 124.729 119.914 0.076 0.000 2.495 353 V HA 0.962 5.082 4.120 -0.000 0.000 0.298 353 V C 0.844 176.974 176.094 0.060 0.000 1.031 353 V CA 0.232 62.570 62.300 0.063 0.000 0.871 353 V CB 0.851 32.694 31.823 0.035 0.000 0.988 353 V HN 1.149 nan 8.190 nan 0.000 0.432 354 G N 3.267 112.092 108.800 0.042 0.000 2.356 354 G HA2 0.309 4.269 3.960 -0.000 0.000 0.266 354 G HA3 0.309 4.269 3.960 -0.000 0.000 0.266 354 G C -0.288 174.643 174.900 0.051 0.000 1.312 354 G CA -0.055 45.092 45.100 0.079 0.000 0.922 354 G HN 0.932 nan 8.290 nan 0.000 0.480 355 T N -0.339 114.254 114.554 0.064 0.000 2.813 355 T HA 0.526 4.876 4.350 -0.000 0.000 0.297 355 T C -1.308 173.393 174.700 0.002 0.000 1.036 355 T CA -0.323 61.794 62.100 0.028 0.000 1.044 355 T CB 1.660 70.545 68.868 0.028 0.000 0.993 355 T HN 0.227 nan 8.240 nan 0.000 0.535 356 P HA -0.073 nan 4.420 nan 0.000 0.216 356 P C 1.564 178.833 177.300 -0.051 0.000 1.150 356 P CA 1.074 64.139 63.100 -0.058 0.000 0.837 356 P CB 0.042 31.693 31.700 -0.082 0.000 0.786 357 K N 0.630 121.009 120.400 -0.034 0.000 2.020 357 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 357 K C 2.211 178.801 176.600 -0.017 0.000 1.050 357 K CA 1.906 58.177 56.287 -0.027 0.000 0.929 357 K CB -0.338 32.151 32.500 -0.019 0.000 0.714 357 K HN -0.083 nan 8.250 nan 0.000 0.443 358 K N 0.314 120.711 120.400 -0.006 0.000 2.026 358 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 358 K C 1.906 178.508 176.600 0.003 0.000 1.048 358 K CA 1.588 57.876 56.287 0.002 0.000 0.929 358 K CB -0.012 32.500 32.500 0.020 0.000 0.713 358 K HN 0.042 nan 8.250 nan 0.000 0.439 359 V N 1.320 121.233 119.914 -0.000 0.000 2.295 359 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 359 V C 2.478 178.562 176.094 -0.018 0.000 1.049 359 V CA 1.993 64.292 62.300 -0.002 0.000 1.024 359 V CB -0.790 31.036 31.823 0.006 0.000 0.648 359 V HN 0.523 nan 8.190 nan 0.000 0.447 360 A N -0.029 122.771 122.820 -0.034 0.000 1.908 360 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 360 A C 1.992 179.586 177.584 0.017 0.000 1.181 360 A CA 2.064 54.084 52.037 -0.028 0.000 0.627 360 A CB -0.682 18.287 19.000 -0.052 0.000 0.818 360 A HN 0.543 nan 8.150 nan 0.000 0.445 361 D N -0.115 120.297 120.400 0.019 0.000 2.116 361 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 361 D C 1.934 178.288 176.300 0.089 0.000 0.998 361 D CA 1.652 55.680 54.000 0.046 0.000 0.836 361 D CB -0.443 40.366 40.800 0.015 0.000 0.951 361 D HN 0.669 nan 8.370 nan 0.000 0.449 362 E N -0.177 120.059 120.200 0.059 0.000 2.106 362 E HA -0.091 4.258 4.350 -0.000 0.000 0.192 362 E C 2.270 178.958 176.600 0.147 0.000 0.984 362 E CA 0.597 57.054 56.400 0.094 0.000 0.806 362 E CB -0.078 29.649 29.700 0.046 0.000 0.750 362 E HN 0.313 nan 8.360 nan 0.000 0.458 363 M N 0.606 120.244 119.600 0.062 0.000 2.086 363 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 363 M C 2.580 179.039 176.300 0.265 0.000 1.067 363 M CA 1.498 56.838 55.300 0.068 0.000 1.116 363 M CB -0.285 32.246 32.600 -0.115 0.000 1.348 363 M HN 0.060 nan 8.290 nan 0.000 0.407 364 Q N -0.149 119.759 119.800 0.181 0.000 2.096 364 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 364 Q C 2.013 178.124 176.000 0.185 0.000 0.982 364 Q CA 1.870 57.771 55.803 0.164 0.000 0.850 364 Q CB -0.291 28.516 28.738 0.115 0.000 0.901 364 Q HN 0.573 nan 8.270 nan 0.000 0.422 365 Y N 0.189 120.541 120.300 0.086 0.000 2.097 365 Y HA -0.307 4.243 4.550 -0.000 0.000 0.282 365 Y C 2.040 177.997 175.900 0.096 0.000 1.152 365 Y CA 1.400 59.546 58.100 0.076 0.000 1.136 365 Y CB -0.045 38.456 38.460 0.067 0.000 0.975 365 Y HN 0.185 nan 8.280 nan 0.000 0.498 366 L N -0.775 120.585 121.223 0.229 0.000 2.012 366 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 366 L C 2.444 179.340 176.870 0.042 0.000 1.073 366 L CA 1.488 56.427 54.840 0.165 0.000 0.748 366 L CB -1.505 40.771 42.059 0.362 0.000 0.891 366 L HN 0.224 nan 8.230 nan 0.000 0.431 367 V N -0.116 119.847 119.914 0.081 0.000 2.255 367 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 367 V C 2.467 178.525 176.094 -0.061 0.000 1.051 367 V CA 1.781 64.068 62.300 -0.022 0.000 1.018 367 V CB -0.432 31.409 31.823 0.030 0.000 0.641 367 V HN 0.471 nan 8.190 nan 0.000 0.445 368 E N -0.695 119.468 120.200 -0.061 0.000 2.112 368 E HA -0.134 4.215 4.350 -0.000 0.000 0.190 368 E C 2.267 178.775 176.600 -0.153 0.000 0.979 368 E CA 0.909 57.253 56.400 -0.093 0.000 0.814 368 E CB -0.020 29.639 29.700 -0.068 0.000 0.762 368 E HN 0.561 nan 8.360 nan 0.000 0.460 369 E N 0.078 120.123 120.200 -0.258 0.000 2.190 369 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 369 E C 1.562 178.065 176.600 -0.162 0.000 0.978 369 E CA 0.588 56.814 56.400 -0.289 0.000 0.839 369 E CB 0.312 29.662 29.700 -0.584 0.000 0.787 369 E HN 0.151 nan 8.360 nan 0.000 0.473 370 A N 0.071 122.820 122.820 -0.118 0.000 2.220 370 A HA 0.391 4.711 4.320 -0.000 0.000 0.211 370 A C 1.534 179.080 177.584 -0.063 0.000 1.176 370 A CA 0.757 52.759 52.037 -0.059 0.000 0.834 370 A CB 0.086 19.076 19.000 -0.015 0.000 0.868 370 A HN 0.206 nan 8.150 nan 0.000 0.488 371 G N 0.426 109.176 108.800 -0.084 0.000 2.198 371 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.257 371 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.257 371 G C 0.175 175.005 174.900 -0.116 0.000 1.042 371 G CA 0.385 45.432 45.100 -0.088 0.000 0.791 371 G HN 1.469 nan 8.290 nan 0.000 0.502 372 I N -3.107 117.371 120.570 -0.153 0.000 2.532 372 I HA 0.631 4.801 4.170 -0.000 0.000 0.292 372 I C 0.610 176.532 176.117 -0.324 0.000 1.014 372 I CA -0.636 60.509 61.300 -0.258 0.000 1.340 372 I CB 0.993 38.789 38.000 -0.339 0.000 1.422 372 I HN -0.082 nan 8.210 nan 0.000 0.528 373 D N 3.824 123.959 120.400 -0.441 0.000 2.366 373 D HA 0.268 4.908 4.640 -0.000 0.000 0.205 373 D C 0.641 176.636 176.300 -0.508 0.000 1.022 373 D CA 0.617 54.370 54.000 -0.413 0.000 0.868 373 D CB 1.096 41.639 40.800 -0.428 0.000 0.953 373 D HN 0.858 nan 8.370 nan 0.000 0.514 374 G N -0.286 108.004 108.800 -0.849 0.000 2.441 374 G HA2 0.465 4.425 3.960 -0.000 0.000 0.294 374 G HA3 0.465 4.425 3.960 -0.000 0.000 0.294 374 G C -1.960 172.567 174.900 -0.620 0.000 1.393 374 G CA -0.825 43.882 45.100 -0.656 0.000 0.796 374 G HN -0.029 nan 8.290 nan 0.000 0.494 375 F N -0.123 119.911 119.950 0.141 0.000 2.588 375 F HA 0.503 5.030 4.527 -0.000 0.000 0.310 375 F C -0.276 175.566 175.800 0.069 0.000 1.082 375 F CA -1.048 57.016 58.000 0.106 0.000 0.929 375 F CB 2.683 41.685 39.000 0.003 0.000 1.254 375 F HN 0.154 nan 8.300 nan 0.000 0.455 376 N N 2.426 121.118 118.700 -0.013 0.000 2.414 376 N HA 0.290 5.030 4.740 -0.000 0.000 0.256 376 N C -1.134 174.250 175.510 -0.210 0.000 1.029 376 N CA -0.448 52.384 53.050 -0.365 0.000 0.948 376 N CB 1.467 39.176 38.487 -1.296 0.000 1.102 376 N HN 0.441 nan 8.380 nan 0.000 0.496 377 L N 4.442 125.651 121.223 -0.024 0.000 2.295 377 L HA 0.291 4.631 4.340 -0.000 0.000 0.288 377 L C -0.604 176.374 176.870 0.181 0.000 1.079 377 L CA -0.396 54.457 54.840 0.020 0.000 0.830 377 L CB 0.365 42.423 42.059 -0.002 0.000 1.200 377 L HN 0.202 nan 8.230 nan 0.000 0.438 378 V N 5.631 125.542 119.914 -0.005 0.000 2.614 378 V HA 0.214 4.334 4.120 -0.000 0.000 0.291 378 V C 0.441 176.438 176.094 -0.162 0.000 1.049 378 V CA -0.451 61.864 62.300 0.025 0.000 1.038 378 V CB 1.013 32.773 31.823 -0.105 0.000 0.980 378 V HN 0.744 nan 8.190 nan 0.000 0.481 379 Q N 2.391 122.075 119.800 -0.193 0.000 2.235 379 Q HA 0.336 4.676 4.340 -0.000 0.000 0.250 379 Q C -0.532 175.263 176.000 -0.342 0.000 0.909 379 Q CA -0.454 55.117 55.803 -0.386 0.000 0.910 379 Q CB 1.378 29.847 28.738 -0.449 0.000 1.223 379 Q HN 0.721 nan 8.270 nan 0.000 0.432 380 Y N 0.246 120.377 120.300 -0.283 0.000 2.441 380 Y HA 0.244 4.794 4.550 -0.000 0.000 0.288 380 Y C 0.483 176.061 175.900 -0.537 0.000 1.118 380 Y CA 0.015 57.865 58.100 -0.417 0.000 1.215 380 Y CB 0.961 38.954 38.460 -0.778 0.000 1.118 380 Y HN 0.362 nan 8.280 nan 0.000 0.547 381 V N -0.745 118.949 119.914 -0.366 0.000 3.049 381 V HA 0.618 4.738 4.120 -0.000 0.000 0.309 381 V C -1.080 174.879 176.094 -0.226 0.000 1.148 381 V CA -0.672 61.450 62.300 -0.297 0.000 0.990 381 V CB 2.307 33.911 31.823 -0.365 0.000 1.039 381 V HN -0.013 nan 8.190 nan 0.000 0.430 382 S N 6.350 121.967 115.700 -0.137 0.000 2.478 382 S HA 0.553 5.023 4.470 -0.000 0.000 0.312 382 S C -2.402 172.208 174.600 0.016 0.000 1.094 382 S CA -0.983 57.166 58.200 -0.085 0.000 1.081 382 S CB 2.076 65.257 63.200 -0.032 0.000 1.007 382 S HN 0.808 nan 8.310 nan 0.000 0.475 383 P HA 0.189 nan 4.420 nan 0.000 0.262 383 P C 1.310 178.618 177.300 0.014 0.000 1.304 383 P CA -0.076 63.041 63.100 0.027 0.000 0.859 383 P CB -0.025 31.717 31.700 0.069 0.000 1.310 384 G N 1.362 110.167 108.800 0.009 0.000 2.491 384 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.218 384 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.218 384 G C 1.661 176.601 174.900 0.067 0.000 1.180 384 G CA 1.956 47.093 45.100 0.061 0.000 0.774 384 G HN 0.377 nan 8.290 nan 0.000 0.562 385 T N -0.397 114.128 114.554 -0.048 0.000 2.684 385 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 385 T C 2.192 176.979 174.700 0.146 0.000 1.036 385 T CA 1.709 63.797 62.100 -0.020 0.000 1.148 385 T CB -0.479 68.310 68.868 -0.132 0.000 0.863 385 T HN 0.347 nan 8.240 nan 0.000 0.436 386 F N 0.615 120.628 119.950 0.105 0.000 2.146 386 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 386 F C 2.804 178.721 175.800 0.196 0.000 1.096 386 F CA 0.444 58.530 58.000 0.143 0.000 1.275 386 F CB -0.351 38.629 39.000 -0.032 0.000 1.008 386 F HN 0.047 nan 8.300 nan 0.000 0.480 387 V N 0.204 120.299 119.914 0.301 0.000 2.295 387 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 387 V C 1.786 177.999 176.094 0.199 0.000 1.049 387 V CA 2.060 64.485 62.300 0.209 0.000 1.024 387 V CB -0.503 31.402 31.823 0.137 0.000 0.648 387 V HN 0.245 nan 8.190 nan 0.000 0.447 388 D N -0.669 119.852 120.400 0.202 0.000 2.097 388 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 388 D C 1.872 178.275 176.300 0.172 0.000 0.989 388 D CA 1.244 55.343 54.000 0.164 0.000 0.827 388 D CB -0.368 40.532 40.800 0.166 0.000 0.966 388 D HN 0.427 nan 8.370 nan 0.000 0.456 389 F N 1.243 121.272 119.950 0.131 0.000 2.065 389 F HA -0.207 4.319 4.527 -0.000 0.000 0.298 389 F C 2.190 178.028 175.800 0.063 0.000 1.112 389 F CA 1.426 59.491 58.000 0.108 0.000 1.212 389 F CB -0.175 38.957 39.000 0.221 0.000 0.975 389 F HN -0.103 nan 8.300 nan 0.000 0.476 390 I N 0.031 120.752 120.570 0.251 0.000 2.252 390 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 390 I C 2.225 178.337 176.117 -0.009 0.000 1.102 390 I CA 1.696 63.076 61.300 0.133 0.000 1.385 390 I CB -0.582 37.583 38.000 0.276 0.000 1.064 390 I HN 0.217 nan 8.210 nan 0.000 0.414 391 E N 0.512 120.726 120.200 0.023 0.000 2.107 391 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 391 E C 2.154 178.717 176.600 -0.062 0.000 0.982 391 E CA 1.115 57.511 56.400 -0.006 0.000 0.809 391 E CB 0.118 29.832 29.700 0.024 0.000 0.756 391 E HN 0.479 nan 8.360 nan 0.000 0.459 392 L N -0.665 120.500 121.223 -0.097 0.000 2.445 392 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 392 L C 2.125 178.865 176.870 -0.218 0.000 1.053 392 L CA 0.144 54.914 54.840 -0.118 0.000 0.841 392 L CB 0.198 42.220 42.059 -0.061 0.000 1.074 392 L HN -0.032 nan 8.230 nan 0.000 0.479 393 V N -0.948 118.729 119.914 -0.394 0.000 2.500 393 V HA -0.088 4.032 4.120 -0.000 0.000 0.243 393 V C 2.366 178.052 176.094 -0.681 0.000 1.039 393 V CA 0.756 62.715 62.300 -0.568 0.000 1.053 393 V CB 0.421 31.747 31.823 -0.828 0.000 0.695 393 V HN 0.089 nan 8.190 nan 0.000 0.463 394 V N 1.008 120.401 119.914 -0.867 0.000 2.250 394 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 394 V C 0.056 175.916 176.094 -0.391 0.000 1.060 394 V CA 2.911 64.731 62.300 -0.800 0.000 1.030 394 V CB -1.750 29.698 31.823 -0.626 0.000 0.643 394 V HN 0.510 nan 8.190 nan 0.000 0.445 395 P HA -0.122 nan 4.420 nan 0.000 0.219 395 P C 1.551 178.776 177.300 -0.124 0.000 1.150 395 P CA 1.278 64.297 63.100 -0.134 0.000 0.814 395 P CB 0.094 31.736 31.700 -0.097 0.000 0.787 396 E N -0.232 119.872 120.200 -0.160 0.000 2.051 396 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 396 E C 1.807 178.343 176.600 -0.107 0.000 0.991 396 E CA 1.243 57.569 56.400 -0.124 0.000 0.799 396 E CB -1.113 28.507 29.700 -0.133 0.000 0.748 396 E HN -0.062 nan 8.360 nan 0.000 0.449 397 L N 0.814 121.945 121.223 -0.153 0.000 2.056 397 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 397 L C 2.389 179.251 176.870 -0.014 0.000 1.078 397 L CA 1.722 56.511 54.840 -0.084 0.000 0.749 397 L CB -1.258 40.723 42.059 -0.131 0.000 0.901 397 L HN 0.282 nan 8.230 nan 0.000 0.433 398 Q N -0.634 119.157 119.800 -0.014 0.000 2.061 398 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 398 Q C 2.217 178.214 176.000 -0.005 0.000 0.984 398 Q CA 1.745 57.564 55.803 0.028 0.000 0.846 398 Q CB -0.211 28.544 28.738 0.028 0.000 0.902 398 Q HN 0.386 nan 8.270 nan 0.000 0.421 399 K N 1.107 121.493 120.400 -0.023 0.000 2.127 399 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 399 K C 1.538 178.128 176.600 -0.017 0.000 1.047 399 K CA 1.448 57.722 56.287 -0.022 0.000 0.927 399 K CB -0.007 32.475 32.500 -0.030 0.000 0.716 399 K HN 0.134 nan 8.250 nan 0.000 0.450 400 R N -0.836 119.655 120.500 -0.015 0.000 2.313 400 R HA 0.048 4.388 4.340 -0.000 0.000 0.199 400 R C 0.997 177.293 176.300 -0.006 0.000 0.958 400 R CA 0.504 56.599 56.100 -0.009 0.000 1.047 400 R CB 0.191 30.488 30.300 -0.005 0.000 0.955 400 R HN 0.521 nan 8.270 nan 0.000 0.481 401 G N 1.212 110.008 108.800 -0.008 0.000 2.153 401 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 401 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 401 G C 0.465 175.357 174.900 -0.014 0.000 0.994 401 G CA 0.013 45.104 45.100 -0.015 0.000 0.698 401 G HN 0.337 nan 8.290 nan 0.000 0.521 402 L N -1.342 119.888 121.223 0.012 0.000 2.667 402 L HA 0.510 4.850 4.340 -0.000 0.000 0.232 402 L C 0.377 177.296 176.870 0.081 0.000 1.138 402 L CA -0.255 54.601 54.840 0.027 0.000 0.921 402 L CB 0.331 42.415 42.059 0.043 0.000 1.180 402 L HN 0.333 nan 8.230 nan 0.000 0.487 403 Y N 0.354 120.592 120.300 -0.103 0.000 2.521 403 Y HA 0.323 4.873 4.550 -0.000 0.000 0.332 403 Y C -0.286 175.529 175.900 -0.141 0.000 1.121 403 Y CA -1.729 56.297 58.100 -0.124 0.000 1.037 403 Y CB 1.139 39.532 38.460 -0.112 0.000 1.330 403 Y HN 0.126 nan 8.280 nan 0.000 0.452 404 R N 3.736 123.840 120.500 -0.660 0.000 2.585 404 R HA 0.333 4.673 4.340 -0.000 0.000 0.275 404 R C 0.256 176.387 176.300 -0.282 0.000 1.018 404 R CA 0.412 56.226 56.100 -0.476 0.000 1.072 404 R CB 0.856 30.798 30.300 -0.596 0.000 0.953 404 R HN 0.675 nan 8.270 nan 0.000 0.419 405 V N -0.847 118.956 119.914 -0.184 0.000 2.795 405 V HA 0.187 4.306 4.120 -0.000 0.000 0.243 405 V C 0.238 176.242 176.094 -0.151 0.000 1.069 405 V CA 1.061 63.296 62.300 -0.108 0.000 1.089 405 V CB -0.202 31.588 31.823 -0.056 0.000 0.756 405 V HN 0.874 nan 8.190 nan 0.000 0.471 406 D N -2.363 117.916 120.400 -0.202 0.000 2.626 406 D HA 0.334 4.974 4.640 -0.000 0.000 0.278 406 D C -1.791 174.336 176.300 -0.289 0.000 1.211 406 D CA -0.520 53.344 54.000 -0.228 0.000 0.903 406 D CB 1.977 42.727 40.800 -0.085 0.000 1.408 406 D HN 0.208 nan 8.370 nan 0.000 0.454 407 Y N 1.097 121.248 120.300 -0.248 0.000 2.304 407 Y HA 0.214 4.764 4.550 0.000 0.000 0.328 407 Y C 0.865 176.584 175.900 -0.302 0.000 1.123 407 Y CA -0.309 57.578 58.100 -0.356 0.000 1.218 407 Y CB 0.842 38.834 38.460 -0.781 0.000 1.207 407 Y HN -0.039 nan 8.280 nan 0.000 0.495 408 E N 2.590 122.794 120.200 0.006 0.000 2.338 408 E HA 0.008 4.358 4.350 -0.000 0.000 0.272 408 E C -0.206 176.439 176.600 0.074 0.000 1.029 408 E CA -0.573 55.844 56.400 0.030 0.000 0.872 408 E CB 0.709 30.437 29.700 0.046 0.000 1.015 408 E HN 0.560 nan 8.360 nan 0.000 0.417 409 E N 2.266 122.529 120.200 0.105 0.000 2.415 409 E HA 0.201 4.550 4.350 -0.000 0.000 0.263 409 E C -0.044 176.633 176.600 0.128 0.000 0.995 409 E CA 0.222 56.718 56.400 0.159 0.000 0.915 409 E CB 0.442 30.216 29.700 0.124 0.000 0.951 409 E HN 0.681 nan 8.360 nan 0.000 0.449 410 G N 2.570 111.454 108.800 0.139 0.000 2.359 410 G HA2 0.065 4.025 3.960 -0.000 0.000 0.293 410 G HA3 0.065 4.025 3.960 -0.000 0.000 0.293 410 G C -0.354 174.624 174.900 0.130 0.000 1.300 410 G CA -0.330 44.841 45.100 0.117 0.000 0.888 410 G HN 0.740 nan 8.290 nan 0.000 0.541 411 T N -1.821 112.812 114.554 0.132 0.000 2.748 411 T HA 0.290 4.640 4.350 -0.000 0.000 0.304 411 T C 1.275 176.108 174.700 0.221 0.000 1.041 411 T CA 0.652 62.844 62.100 0.154 0.000 1.033 411 T CB 0.902 69.861 68.868 0.151 0.000 0.995 411 T HN 1.052 nan 8.240 nan 0.000 0.536 412 Y N 1.304 121.654 120.300 0.084 0.000 2.165 412 Y HA -0.114 4.436 4.550 -0.000 0.000 0.286 412 Y C 2.868 178.843 175.900 0.126 0.000 1.155 412 Y CA 1.728 59.886 58.100 0.098 0.000 1.164 412 Y CB -0.592 37.922 38.460 0.089 0.000 0.978 412 Y HN 0.762 nan 8.280 nan 0.000 0.513 413 R N 0.464 120.990 120.500 0.044 0.000 2.105 413 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 413 R C 2.127 178.485 176.300 0.097 0.000 1.135 413 R CA 2.043 58.157 56.100 0.023 0.000 0.967 413 R CB -0.236 30.093 30.300 0.048 0.000 0.861 413 R HN 0.495 nan 8.270 nan 0.000 0.442 414 E N -0.020 120.245 120.200 0.108 0.000 2.106 414 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 414 E C 1.753 178.397 176.600 0.073 0.000 0.984 414 E CA 1.042 57.507 56.400 0.108 0.000 0.806 414 E CB 0.093 29.877 29.700 0.139 0.000 0.750 414 E HN 0.281 nan 8.360 nan 0.000 0.458 415 K N 0.402 120.853 120.400 0.085 0.000 2.147 415 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 415 K C 2.094 178.700 176.600 0.010 0.000 1.049 415 K CA 0.856 57.206 56.287 0.106 0.000 0.936 415 K CB -0.015 32.633 32.500 0.247 0.000 0.722 415 K HN 0.218 nan 8.250 nan 0.000 0.446 416 L N -1.294 119.801 121.223 -0.213 0.000 2.168 416 L HA 0.022 4.362 4.340 -0.000 0.000 0.203 416 L C 1.466 177.891 176.870 -0.742 0.000 1.078 416 L CA 0.870 55.342 54.840 -0.614 0.000 0.780 416 L CB 0.047 41.553 42.059 -0.921 0.000 0.939 416 L HN 0.013 nan 8.230 nan 0.000 0.451 417 F N -0.576 119.301 119.950 -0.122 0.000 2.706 417 F HA 0.460 4.987 4.527 -0.000 0.000 0.313 417 F C 0.913 176.665 175.800 -0.079 0.000 1.096 417 F CA 0.055 57.982 58.000 -0.122 0.000 1.219 417 F CB 0.829 39.710 39.000 -0.198 0.000 1.051 417 F HN 0.016 nan 8.300 nan 0.000 0.568 418 G N 1.486 110.325 108.800 0.065 0.000 2.697 418 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 418 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 418 G C -0.784 174.153 174.900 0.062 0.000 1.179 418 G CA -1.190 43.941 45.100 0.052 0.000 0.765 418 G HN 0.079 nan 8.290 nan 0.000 0.649 419 K N 0.552 120.989 120.400 0.062 0.000 2.489 419 K HA 0.385 4.705 4.320 -0.000 0.000 0.278 419 K C 1.666 178.313 176.600 0.078 0.000 1.000 419 K CA 1.797 58.133 56.287 0.082 0.000 1.012 419 K CB 0.116 32.660 32.500 0.073 0.000 0.903 419 K HN 2.304 nan 8.250 nan 0.000 0.485 420 G N 3.292 112.170 108.800 0.130 0.000 2.268 420 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.240 420 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.240 420 G C 0.202 175.028 174.900 -0.124 0.000 1.010 420 G CA -0.094 45.065 45.100 0.099 0.000 0.618 420 G HN 0.724 nan 8.290 nan 0.000 0.516 421 N N 1.246 119.898 118.700 -0.081 0.000 3.250 421 N HA 0.310 5.050 4.740 -0.000 0.000 0.307 421 N C 1.230 176.656 175.510 -0.140 0.000 1.355 421 N CA 0.521 53.459 53.050 -0.187 0.000 1.192 421 N CB -0.172 38.262 38.487 -0.088 0.000 1.478 421 N HN 0.717 nan 8.380 nan 0.000 0.543 422 Y N -0.899 119.391 120.300 -0.016 0.000 2.420 422 Y HA 0.269 4.820 4.550 0.000 0.000 0.292 422 Y C 0.894 176.767 175.900 -0.045 0.000 1.119 422 Y CA -0.168 57.923 58.100 -0.015 0.000 1.229 422 Y CB -0.003 38.455 38.460 -0.002 0.000 1.026 422 Y HN -0.112 nan 8.280 nan 0.000 0.554 423 R N 0.459 120.810 120.500 -0.248 0.000 2.758 423 R HA 0.384 4.724 4.340 -0.000 0.000 0.265 423 R C -0.881 175.279 176.300 -0.234 0.000 1.016 423 R CA -1.162 54.851 56.100 -0.145 0.000 1.040 423 R CB 0.935 31.185 30.300 -0.083 0.000 1.152 423 R HN -0.008 nan 8.270 nan 0.000 0.503 424 L N 3.598 124.690 121.223 -0.217 0.000 2.543 424 L HA 0.081 4.421 4.340 -0.000 0.000 0.285 424 L C -1.750 174.968 176.870 -0.254 0.000 1.236 424 L CA -1.180 53.475 54.840 -0.308 0.000 0.871 424 L CB -0.425 41.416 42.059 -0.363 0.000 1.121 424 L HN 0.559 nan 8.230 nan 0.000 0.501 425 P HA 0.102 nan 4.420 nan 0.000 0.274 425 P C -0.024 177.229 177.300 -0.078 0.000 1.256 425 P CA -0.437 62.545 63.100 -0.197 0.000 0.795 425 P CB 0.754 32.289 31.700 -0.274 0.000 1.038 426 D N 0.228 120.600 120.400 -0.046 0.000 2.218 426 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 426 D C 1.118 177.410 176.300 -0.013 0.000 0.976 426 D CA 1.411 55.394 54.000 -0.029 0.000 0.853 426 D CB -0.395 40.391 40.800 -0.024 0.000 0.939 426 D HN 0.548 nan 8.370 nan 0.000 0.481 427 D N -0.878 119.534 120.400 0.021 0.000 2.340 427 D HA -0.127 4.513 4.640 -0.000 0.000 0.220 427 D C 0.712 177.005 176.300 -0.012 0.000 1.039 427 D CA -0.033 53.968 54.000 0.002 0.000 0.866 427 D CB -0.631 40.166 40.800 -0.005 0.000 0.913 427 D HN 0.196 nan 8.370 nan 0.000 0.523 428 H N 1.535 120.549 119.070 -0.093 0.000 2.683 428 H HA 0.088 4.644 4.556 -0.000 0.000 0.339 428 H C 1.787 177.004 175.328 -0.185 0.000 1.081 428 H CA -0.185 55.775 56.048 -0.147 0.000 1.432 428 H CB 1.366 31.016 29.762 -0.188 0.000 1.462 428 H HN 0.089 nan 8.280 nan 0.000 0.557 429 I N 1.957 122.243 120.570 -0.474 0.000 2.423 429 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 429 I C 1.981 177.998 176.117 -0.167 0.000 1.151 429 I CA 1.553 62.690 61.300 -0.271 0.000 1.421 429 I CB -0.384 37.453 38.000 -0.271 0.000 1.079 429 I HN 0.442 nan 8.210 nan 0.000 0.431 430 A N 1.549 124.302 122.820 -0.112 0.000 2.015 430 A HA 0.081 4.401 4.320 -0.000 0.000 0.219 430 A C 2.549 180.128 177.584 -0.008 0.000 1.163 430 A CA 1.475 53.394 52.037 -0.196 0.000 0.646 430 A CB -0.875 17.716 19.000 -0.682 0.000 0.806 430 A HN 0.616 nan 8.150 nan 0.000 0.448 431 A N -0.016 122.777 122.820 -0.045 0.000 2.076 431 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 431 A C 2.097 179.619 177.584 -0.104 0.000 1.160 431 A CA 1.427 53.434 52.037 -0.049 0.000 0.653 431 A CB -0.482 18.490 19.000 -0.047 0.000 0.801 431 A HN 0.583 nan 8.150 nan 0.000 0.455 432 R N -1.897 118.443 120.500 -0.267 0.000 2.193 432 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 432 R C 0.706 176.779 176.300 -0.379 0.000 1.110 432 R CA 1.416 57.270 56.100 -0.411 0.000 0.988 432 R CB -0.276 29.608 30.300 -0.694 0.000 0.871 432 R HN 0.709 nan 8.270 nan 0.000 0.458 433 Y N -0.574 119.770 120.300 0.073 0.000 2.457 433 Y HA 0.199 4.749 4.550 -0.000 0.000 0.263 433 Y C 1.702 177.660 175.900 0.095 0.000 1.164 433 Y CA -0.325 57.836 58.100 0.101 0.000 1.274 433 Y CB 0.075 38.625 38.460 0.150 0.000 1.097 433 Y HN -0.097 nan 8.280 nan 0.000 0.523 434 R N 0.025 120.617 120.500 0.154 0.000 2.055 434 R HA -0.028 4.312 4.340 -0.000 0.000 0.228 434 R C 0.468 176.833 176.300 0.109 0.000 1.143 434 R CA 0.982 57.163 56.100 0.136 0.000 0.945 434 R CB -0.225 30.128 30.300 0.087 0.000 0.841 434 R HN 0.159 nan 8.270 nan 0.000 0.429 435 N N 0.000 118.738 118.700 0.064 0.000 1.763 435 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 435 N CA 0.000 53.075 53.050 0.042 0.000 0.885 435 N CB 0.000 38.504 38.487 0.028 0.000 1.341 435 N HN 0.000 nan 8.380 nan 0.000 0.667