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 2bod_1_X DATA FIRST_RESID 2 DATA SEQUENCE DSPFYVNPNM SSAEWVRNNP NDPRTPVIRD RIASVPQGTW FAHHNPGQIT DATA SEQUENCE GQVDALMSAA QAAGKIPILV VYNAPGRDcX XXXXXGAPSH SAYRSWIDEF DATA SEQUENCE AAGLKNRPAY IIVEPDLISL MSScMQHVQQ EVLETMAYAG KALKAGSSQA DATA SEQUENCE RIYFDAGHSA WHSPAQMASW LQQADISNSA HGIATNTSNY RWTADEVAYA DATA SEQUENCE KAVLSAIGNP SLRAVIDTSR NGNGPAGNEW cDPSGRAIGT PSTTNTGDPM DATA SEQUENCE IDAFLWIKLP GEADGcIAGA GQFVPQAAYE MAIAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.280 176.300 -0.033 0.000 2.045 2 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 2 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 3 S N 1.975 117.658 115.700 -0.028 0.000 2.563 3 S HA 0.139 4.758 4.470 0.248 0.000 0.284 3 S C -1.207 173.334 174.600 -0.099 0.000 1.331 3 S CA -0.492 57.688 58.200 -0.034 0.000 1.047 3 S CB 1.075 64.299 63.200 0.039 0.000 0.859 3 S HN -0.047 nan 8.310 nan 0.000 0.514 4 P HA 0.085 nan 4.420 nan 0.000 0.237 4 P C -0.239 176.813 177.300 -0.412 0.000 1.178 4 P CA 0.491 63.368 63.100 -0.371 0.000 0.766 4 P CB -0.039 31.330 31.700 -0.553 0.000 0.876 5 F N -0.553 119.365 119.950 -0.053 0.000 2.377 5 F HA 0.314 4.987 4.527 0.244 0.000 0.328 5 F C 0.946 176.780 175.800 0.057 0.000 1.094 5 F CA -1.172 56.809 58.000 -0.031 0.000 1.093 5 F CB -0.032 38.920 39.000 -0.080 0.000 1.214 5 F HN -0.201 nan 8.300 nan 0.000 0.518 6 Y N 1.709 122.114 120.300 0.175 0.000 2.335 6 Y HA 0.478 5.176 4.550 0.247 0.000 0.331 6 Y C -0.584 175.374 175.900 0.095 0.000 1.094 6 Y CA -1.048 57.113 58.100 0.102 0.000 1.253 6 Y CB 0.664 39.184 38.460 0.101 0.000 1.203 6 Y HN 0.262 nan 8.280 nan 0.000 0.508 7 V N 7.273 126.928 119.914 -0.431 0.000 2.368 7 V HA 0.114 4.382 4.120 0.248 0.000 0.266 7 V C -0.028 175.531 176.094 -0.892 0.000 1.045 7 V CA -0.923 61.102 62.300 -0.458 0.000 0.899 7 V CB 0.599 32.279 31.823 -0.240 0.000 1.006 7 V HN 0.735 nan 8.190 nan 0.000 0.470 8 N N 7.527 125.874 118.700 -0.588 0.000 2.401 8 N HA 0.249 5.138 4.740 0.248 0.000 0.255 8 N C -1.675 173.739 175.510 -0.161 0.000 1.110 8 N CA -1.974 50.850 53.050 -0.376 0.000 0.949 8 N CB 1.823 40.314 38.487 0.006 0.000 1.110 8 N HN 0.261 nan 8.380 nan 0.000 0.490 9 P HA -0.002 nan 4.420 nan 0.000 0.225 9 P C 0.067 177.361 177.300 -0.009 0.000 1.148 9 P CA 1.095 64.167 63.100 -0.047 0.000 0.779 9 P CB 0.188 31.880 31.700 -0.013 0.000 0.780 10 N N -0.618 118.095 118.700 0.021 0.000 2.521 10 N HA 0.024 4.912 4.740 0.248 0.000 0.188 10 N C 0.855 176.376 175.510 0.019 0.000 1.146 10 N CA -0.118 52.951 53.050 0.032 0.000 0.893 10 N CB -0.442 38.082 38.487 0.063 0.000 0.975 10 N HN 0.292 nan 8.380 nan 0.000 0.451 11 M N -0.617 118.985 119.600 0.004 0.000 2.248 11 M HA 0.238 4.867 4.480 0.248 0.000 0.337 11 M C 0.859 177.128 176.300 -0.052 0.000 1.121 11 M CA 0.111 55.410 55.300 -0.003 0.000 1.155 11 M CB 0.911 33.518 32.600 0.012 0.000 1.514 11 M HN -0.215 nan 8.290 nan 0.000 0.452 12 S N 1.380 117.043 115.700 -0.063 0.000 2.383 12 S HA -0.168 4.450 4.470 0.248 0.000 0.229 12 S C 1.939 176.299 174.600 -0.401 0.000 1.030 12 S CA 1.923 60.053 58.200 -0.116 0.000 1.002 12 S CB -0.493 62.701 63.200 -0.011 0.000 0.829 12 S HN 0.948 nan 8.310 nan 0.000 0.467 13 S N 2.181 117.526 115.700 -0.592 0.000 2.383 13 S HA 0.056 4.675 4.470 0.248 0.000 0.227 13 S C 2.051 176.459 174.600 -0.320 0.000 1.026 13 S CA 0.806 58.432 58.200 -0.956 0.000 0.981 13 S CB -0.583 62.291 63.200 -0.543 0.000 0.818 13 S HN 0.513 nan 8.310 nan 0.000 0.472 14 A N 1.797 124.527 122.820 -0.151 0.000 1.930 14 A HA -0.050 4.419 4.320 0.248 0.000 0.217 14 A C 2.189 179.753 177.584 -0.032 0.000 1.175 14 A CA 1.486 53.492 52.037 -0.052 0.000 0.627 14 A CB -0.785 18.191 19.000 -0.041 0.000 0.815 14 A HN 0.706 nan 8.150 nan 0.000 0.443 15 E N -1.584 118.590 120.200 -0.044 0.000 2.106 15 E HA -0.239 4.260 4.350 0.248 0.000 0.192 15 E C 1.793 178.397 176.600 0.006 0.000 0.984 15 E CA 1.261 57.651 56.400 -0.016 0.000 0.806 15 E CB -0.281 29.417 29.700 -0.002 0.000 0.750 15 E HN 0.771 nan 8.360 nan 0.000 0.458 16 W N 0.500 121.698 121.300 -0.170 0.000 2.381 16 W HA -0.184 4.625 4.660 0.249 0.000 0.301 16 W C 1.970 178.465 176.519 -0.040 0.000 1.205 16 W CA 1.425 58.717 57.345 -0.088 0.000 1.285 16 W CB -0.284 29.109 29.460 -0.113 0.000 1.133 16 W HN -0.096 nan 8.180 nan 0.000 0.521 17 V N 1.432 121.448 119.914 0.169 0.000 2.332 17 V HA -0.343 3.925 4.120 0.248 0.000 0.248 17 V C 2.462 178.483 176.094 -0.122 0.000 1.055 17 V CA 2.355 64.685 62.300 0.051 0.000 1.038 17 V CB -0.858 31.044 31.823 0.132 0.000 0.651 17 V HN 0.182 nan 8.190 nan 0.000 0.450 18 R N 0.141 120.587 120.500 -0.091 0.000 2.096 18 R HA -0.113 4.376 4.340 0.248 0.000 0.235 18 R C 1.976 178.184 176.300 -0.152 0.000 1.127 18 R CA 1.509 57.551 56.100 -0.096 0.000 0.968 18 R CB -0.352 29.913 30.300 -0.059 0.000 0.861 18 R HN 0.518 nan 8.270 nan 0.000 0.440 19 N N 0.311 118.879 118.700 -0.220 0.000 2.463 19 N HA -0.026 4.863 4.740 0.248 0.000 0.181 19 N C -0.081 175.209 175.510 -0.368 0.000 1.078 19 N CA 0.694 53.593 53.050 -0.252 0.000 0.902 19 N CB 0.225 38.579 38.487 -0.221 0.000 0.970 19 N HN 0.212 nan 8.380 nan 0.000 0.451 20 N N 0.480 118.858 118.700 -0.536 0.000 2.642 20 N HA 0.147 5.035 4.740 0.248 0.000 0.308 20 N C -2.096 173.182 175.510 -0.386 0.000 1.914 20 N CA -0.798 51.894 53.050 -0.597 0.000 0.893 20 N CB 1.794 39.549 38.487 -1.220 0.000 1.322 20 N HN 0.108 nan 8.380 nan 0.000 0.490 21 P HA -0.079 nan 4.420 nan 0.000 0.219 21 P C 0.656 177.906 177.300 -0.083 0.000 1.146 21 P CA 1.280 64.306 63.100 -0.124 0.000 0.808 21 P CB 0.443 32.089 31.700 -0.089 0.000 0.779 22 N N -0.633 118.011 118.700 -0.092 0.000 2.353 22 N HA -0.016 4.873 4.740 0.248 0.000 0.185 22 N C 0.548 176.036 175.510 -0.036 0.000 1.098 22 N CA 0.267 53.285 53.050 -0.052 0.000 0.872 22 N CB -0.471 37.987 38.487 -0.049 0.000 0.970 22 N HN 0.242 nan 8.380 nan 0.000 0.467 23 D N 2.036 122.406 120.400 -0.050 0.000 2.455 23 D HA -0.006 4.783 4.640 0.248 0.000 0.241 23 D C -1.304 175.021 176.300 0.042 0.000 1.138 23 D CA -1.216 52.794 54.000 0.015 0.000 0.877 23 D CB 1.838 42.685 40.800 0.078 0.000 1.187 23 D HN 0.062 nan 8.370 nan 0.000 0.451 24 P HA -0.092 nan 4.420 nan 0.000 0.222 24 P C 0.811 178.082 177.300 -0.048 0.000 1.147 24 P CA 0.860 63.949 63.100 -0.019 0.000 0.790 24 P CB 0.296 31.963 31.700 -0.054 0.000 0.780 25 R N -1.119 119.344 120.500 -0.061 0.000 2.276 25 R HA 0.104 4.593 4.340 0.248 0.000 0.196 25 R C 2.166 178.600 176.300 0.223 0.000 0.961 25 R CA 0.687 56.720 56.100 -0.112 0.000 1.024 25 R CB -0.699 29.442 30.300 -0.265 0.000 0.940 25 R HN 0.123 nan 8.270 nan 0.000 0.480 26 T N 1.689 116.403 114.554 0.267 0.000 2.708 26 T HA -0.072 4.426 4.350 0.248 0.000 0.266 26 T C -1.044 173.793 174.700 0.228 0.000 1.037 26 T CA 1.196 63.485 62.100 0.315 0.000 1.146 26 T CB -0.776 68.196 68.868 0.173 0.000 0.865 26 T HN 0.143 nan 8.240 nan 0.000 0.435 27 P HA -0.051 nan 4.420 nan 0.000 0.215 27 P C 1.678 179.078 177.300 0.167 0.000 1.157 27 P CA 0.670 63.854 63.100 0.140 0.000 0.874 27 P CB -0.215 31.553 31.700 0.113 0.000 0.790 28 V N -0.530 119.518 119.914 0.224 0.000 2.307 28 V HA -0.219 4.050 4.120 0.248 0.000 0.245 28 V C 2.395 178.620 176.094 0.218 0.000 1.045 28 V CA 1.608 64.041 62.300 0.221 0.000 1.024 28 V CB -1.059 30.943 31.823 0.298 0.000 0.651 28 V HN 0.029 nan 8.190 nan 0.000 0.449 29 I N -0.338 120.401 120.570 0.281 0.000 2.208 29 I HA -0.274 4.045 4.170 0.248 0.000 0.245 29 I C 2.753 179.005 176.117 0.225 0.000 1.097 29 I CA 1.797 63.259 61.300 0.269 0.000 1.363 29 I CB -0.474 37.721 38.000 0.325 0.000 1.051 29 I HN 0.244 nan 8.210 nan 0.000 0.413 30 R N 1.033 121.658 120.500 0.208 0.000 2.080 30 R HA -0.208 4.281 4.340 0.248 0.000 0.236 30 R C 1.648 178.014 176.300 0.109 0.000 1.137 30 R CA 2.250 58.437 56.100 0.144 0.000 0.943 30 R CB -0.208 30.164 30.300 0.120 0.000 0.846 30 R HN 0.309 nan 8.270 nan 0.000 0.431 31 D N -0.584 119.881 120.400 0.108 0.000 2.289 31 D HA -0.040 4.749 4.640 0.248 0.000 0.207 31 D C 1.680 178.028 176.300 0.079 0.000 0.966 31 D CA 0.690 54.737 54.000 0.078 0.000 0.868 31 D CB 0.174 41.017 40.800 0.072 0.000 0.943 31 D HN 0.166 nan 8.370 nan 0.000 0.514 32 R N -0.615 119.956 120.500 0.119 0.000 2.369 32 R HA 0.337 4.826 4.340 0.248 0.000 0.210 32 R C 1.803 178.253 176.300 0.250 0.000 0.881 32 R CA 0.086 56.274 56.100 0.148 0.000 1.031 32 R CB 1.011 31.396 30.300 0.142 0.000 1.184 32 R HN 0.224 nan 8.270 nan 0.000 0.581 33 I N -0.817 119.904 120.570 0.252 0.000 3.518 33 I HA 0.133 4.452 4.170 0.248 0.000 0.260 33 I C 1.915 178.183 176.117 0.251 0.000 1.148 33 I CA 0.535 62.062 61.300 0.378 0.000 1.440 33 I CB -0.150 38.045 38.000 0.326 0.000 1.485 33 I HN -0.094 nan 8.210 nan 0.000 0.456 34 A N 0.813 123.727 122.820 0.156 0.000 2.121 34 A HA -0.142 4.327 4.320 0.248 0.000 0.218 34 A C 2.225 179.831 177.584 0.036 0.000 1.154 34 A CA 1.830 53.916 52.037 0.081 0.000 0.679 34 A CB -0.618 18.418 19.000 0.060 0.000 0.795 34 A HN 0.521 nan 8.150 nan 0.000 0.458 35 S N -1.176 114.540 115.700 0.027 0.000 2.558 35 S HA 0.229 4.848 4.470 0.248 0.000 0.217 35 S C 0.311 174.867 174.600 -0.074 0.000 0.975 35 S CA 0.092 58.281 58.200 -0.020 0.000 0.912 35 S CB -0.343 62.851 63.200 -0.011 0.000 0.776 35 S HN 0.089 nan 8.310 nan 0.000 0.526 36 V N 3.838 123.688 119.914 -0.107 0.000 2.439 36 V HA 0.415 4.684 4.120 0.248 0.000 0.282 36 V C -2.519 173.478 176.094 -0.162 0.000 1.039 36 V CA -2.288 59.848 62.300 -0.274 0.000 0.913 36 V CB 1.023 32.397 31.823 -0.749 0.000 0.983 36 V HN 0.163 nan 8.190 nan 0.000 0.460 37 P HA 0.198 nan 4.420 nan 0.000 0.264 37 P C -0.705 176.601 177.300 0.010 0.000 1.193 37 P CA 0.217 63.294 63.100 -0.038 0.000 0.763 37 P CB 0.347 32.075 31.700 0.047 0.000 0.810 38 Q N 0.974 120.836 119.800 0.103 0.000 2.456 38 Q HA 0.584 5.073 4.340 0.248 0.000 0.283 38 Q C 0.250 176.375 176.000 0.207 0.000 1.084 38 Q CA -1.082 54.849 55.803 0.213 0.000 0.801 38 Q CB 1.862 30.774 28.738 0.290 0.000 1.434 38 Q HN 0.455 nan 8.270 nan 0.000 0.419 39 G N 0.435 109.385 108.800 0.251 0.000 2.414 39 G HA2 0.210 4.319 3.960 0.248 0.000 0.236 39 G HA3 0.210 4.319 3.960 0.248 0.000 0.236 39 G C -0.604 174.490 174.900 0.323 0.000 1.293 39 G CA 0.070 45.311 45.100 0.235 0.000 0.869 39 G HN 0.358 nan 8.290 nan 0.000 0.556 40 T N 2.179 116.893 114.554 0.266 0.000 2.758 40 T HA 0.318 4.817 4.350 0.248 0.000 0.285 40 T C -0.760 174.030 174.700 0.150 0.000 0.981 40 T CA -0.120 62.121 62.100 0.235 0.000 0.965 40 T CB 0.667 69.656 68.868 0.202 0.000 0.927 40 T HN 0.462 nan 8.240 nan 0.000 0.448 41 W N 2.645 123.879 121.300 -0.110 0.000 2.376 41 W HA 0.597 5.404 4.660 0.245 0.000 0.322 41 W C -0.622 175.755 176.519 -0.237 0.000 1.160 41 W CA -1.102 56.230 57.345 -0.021 0.000 1.218 41 W CB 0.458 29.916 29.460 -0.002 0.000 1.205 41 W HN 0.531 nan 8.180 nan 0.000 0.559 42 F N 2.649 122.916 119.950 0.528 0.000 2.434 42 F HA 0.476 5.151 4.527 0.247 0.000 0.367 42 F C 0.633 176.747 175.800 0.524 0.000 1.093 42 F CA -0.706 57.644 58.000 0.583 0.000 1.085 42 F CB 1.012 40.473 39.000 0.767 0.000 1.322 42 F HN 0.510 nan 8.300 nan 0.000 0.452 43 A N 2.129 125.185 122.820 0.393 0.000 2.610 43 A HA 0.386 4.855 4.320 0.248 0.000 0.291 43 A C -0.537 176.916 177.584 -0.217 0.000 1.116 43 A CA -0.127 52.006 52.037 0.160 0.000 0.963 43 A CB -0.509 18.632 19.000 0.236 0.000 1.220 43 A HN 0.730 nan 8.150 nan 0.000 0.530 44 H N -0.874 118.337 119.070 0.234 0.000 2.572 44 H HA 0.334 5.039 4.556 0.249 0.000 0.359 44 H C -0.395 174.955 175.328 0.036 0.000 1.134 44 H CA -0.504 55.628 56.048 0.140 0.000 1.187 44 H CB 0.980 30.855 29.762 0.189 0.000 1.597 44 H HN 0.380 nan 8.280 nan 0.000 0.524 45 H N 3.936 122.986 119.070 -0.034 0.000 3.109 45 H HA 0.031 4.736 4.556 0.248 0.000 0.266 45 H C -0.526 174.858 175.328 0.092 0.000 1.334 45 H CA -0.292 55.643 56.048 -0.189 0.000 1.456 45 H CB 0.043 29.696 29.762 -0.182 0.000 1.587 45 H HN 0.700 nan 8.280 nan 0.000 0.500 46 N N 5.650 124.395 118.700 0.075 0.000 2.723 46 N HA 0.101 4.989 4.740 0.248 0.000 0.290 46 N C -2.436 173.196 175.510 0.204 0.000 1.882 46 N CA -1.821 51.321 53.050 0.153 0.000 0.851 46 N CB 0.887 39.526 38.487 0.255 0.000 1.234 46 N HN 0.346 nan 8.380 nan 0.000 0.491 47 P HA -0.100 nan 4.420 nan 0.000 0.217 47 P C 1.365 178.692 177.300 0.046 0.000 1.148 47 P CA 1.500 64.676 63.100 0.127 0.000 0.828 47 P CB -0.069 31.647 31.700 0.028 0.000 0.783 48 G N -1.012 107.807 108.800 0.032 0.000 2.712 48 G HA2 -0.118 3.991 3.960 0.248 0.000 0.212 48 G HA3 -0.118 3.991 3.960 0.248 0.000 0.212 48 G C 1.368 176.277 174.900 0.016 0.000 1.142 48 G CA 0.295 45.405 45.100 0.018 0.000 0.789 48 G HN 0.267 nan 8.290 nan 0.000 0.535 49 Q N -0.873 118.950 119.800 0.038 0.000 2.316 49 Q HA 0.306 4.795 4.340 0.248 0.000 0.235 49 Q C 1.952 177.969 176.000 0.027 0.000 0.863 49 Q CA -0.304 55.523 55.803 0.041 0.000 0.939 49 Q CB 0.293 29.074 28.738 0.073 0.000 1.108 49 Q HN 0.359 nan 8.270 nan 0.000 0.522 50 I N 0.201 120.778 120.570 0.012 0.000 2.315 50 I HA -0.207 4.112 4.170 0.248 0.000 0.248 50 I C 1.548 177.514 176.117 -0.251 0.000 1.117 50 I CA 1.592 62.845 61.300 -0.079 0.000 1.404 50 I CB -0.295 37.591 38.000 -0.191 0.000 1.071 50 I HN 0.129 nan 8.210 nan 0.000 0.419 51 T N 0.221 114.646 114.554 -0.216 0.000 2.684 51 T HA -0.140 4.359 4.350 0.248 0.000 0.267 51 T C 1.804 176.389 174.700 -0.192 0.000 1.036 51 T CA 1.544 63.505 62.100 -0.233 0.000 1.148 51 T CB -1.073 67.703 68.868 -0.154 0.000 0.863 51 T HN 0.556 nan 8.240 nan 0.000 0.436 52 G N 0.596 109.329 108.800 -0.111 0.000 2.422 52 G HA2 -0.178 3.931 3.960 0.248 0.000 0.218 52 G HA3 -0.178 3.931 3.960 0.248 0.000 0.218 52 G C 1.523 176.389 174.900 -0.056 0.000 1.140 52 G CA 0.414 45.471 45.100 -0.071 0.000 0.775 52 G HN 0.481 nan 8.290 nan 0.000 0.545 53 Q N -0.260 119.515 119.800 -0.041 0.000 2.079 53 Q HA -0.033 4.456 4.340 0.248 0.000 0.200 53 Q C 2.849 178.837 176.000 -0.019 0.000 0.974 53 Q CA 1.219 57.050 55.803 0.048 0.000 0.840 53 Q CB -0.184 28.672 28.738 0.198 0.000 0.898 53 Q HN 0.391 nan 8.270 nan 0.000 0.430 54 V N 1.379 121.120 119.914 -0.289 0.000 2.358 54 V HA -0.231 4.038 4.120 0.248 0.000 0.246 54 V C 1.962 177.900 176.094 -0.261 0.000 1.047 54 V CA 1.929 63.937 62.300 -0.486 0.000 1.035 54 V CB -0.501 30.734 31.823 -0.980 0.000 0.658 54 V HN 0.368 nan 8.190 nan 0.000 0.452 55 D N 0.398 120.672 120.400 -0.211 0.000 2.104 55 D HA -0.162 4.627 4.640 0.248 0.000 0.194 55 D C 2.173 178.423 176.300 -0.084 0.000 0.994 55 D CA 1.740 55.659 54.000 -0.136 0.000 0.830 55 D CB -0.111 40.620 40.800 -0.114 0.000 0.959 55 D HN 0.363 nan 8.370 nan 0.000 0.452 56 A N 1.002 123.791 122.820 -0.051 0.000 1.883 56 A HA -0.143 4.326 4.320 0.248 0.000 0.217 56 A C 2.305 179.886 177.584 -0.005 0.000 1.186 56 A CA 1.244 53.275 52.037 -0.011 0.000 0.624 56 A CB -0.862 18.153 19.000 0.024 0.000 0.822 56 A HN 0.397 nan 8.150 nan 0.000 0.444 57 L N -0.868 120.366 121.223 0.018 0.000 2.027 57 L HA -0.128 4.361 4.340 0.248 0.000 0.206 57 L C 2.368 179.171 176.870 -0.112 0.000 1.074 57 L CA 2.014 56.872 54.840 0.030 0.000 0.745 57 L CB -0.801 41.356 42.059 0.163 0.000 0.898 57 L HN 0.341 nan 8.230 nan 0.000 0.433 58 M N -0.769 118.767 119.600 -0.106 0.000 2.159 58 M HA -0.134 4.494 4.480 0.248 0.000 0.263 58 M C 2.360 178.574 176.300 -0.143 0.000 1.063 58 M CA 1.206 56.426 55.300 -0.133 0.000 1.110 58 M CB -1.257 31.277 32.600 -0.110 0.000 1.374 58 M HN 0.206 nan 8.290 nan 0.000 0.411 59 S N 0.991 116.626 115.700 -0.108 0.000 2.368 59 S HA -0.038 4.580 4.470 0.248 0.000 0.224 59 S C 2.135 176.676 174.600 -0.099 0.000 1.029 59 S CA 1.285 59.434 58.200 -0.086 0.000 0.988 59 S CB -0.351 62.816 63.200 -0.055 0.000 0.838 59 S HN 0.565 nan 8.310 nan 0.000 0.462 60 A N 1.641 124.395 122.820 -0.111 0.000 1.902 60 A HA 0.098 4.567 4.320 0.248 0.000 0.217 60 A C 2.357 179.800 177.584 -0.235 0.000 1.181 60 A CA 1.737 53.719 52.037 -0.091 0.000 0.623 60 A CB -1.106 17.901 19.000 0.012 0.000 0.818 60 A HN 0.514 nan 8.150 nan 0.000 0.443 61 A N -1.128 121.345 122.820 -0.578 0.000 1.933 61 A HA -0.171 4.297 4.320 0.248 0.000 0.218 61 A C 2.146 179.582 177.584 -0.246 0.000 1.175 61 A CA 2.030 53.629 52.037 -0.731 0.000 0.628 61 A CB -0.475 18.007 19.000 -0.863 0.000 0.814 61 A HN 0.547 nan 8.150 nan 0.000 0.444 62 Q N -0.341 119.355 119.800 -0.174 0.000 2.119 62 Q HA 0.028 4.517 4.340 0.248 0.000 0.201 62 Q C 2.055 178.023 176.000 -0.055 0.000 0.972 62 Q CA 1.795 57.544 55.803 -0.090 0.000 0.847 62 Q CB -0.525 28.168 28.738 -0.075 0.000 0.903 62 Q HN 0.568 nan 8.270 nan 0.000 0.433 63 A N 0.095 122.886 122.820 -0.049 0.000 1.940 63 A HA -0.090 4.379 4.320 0.248 0.000 0.219 63 A C 2.167 179.755 177.584 0.007 0.000 1.176 63 A CA 1.737 53.764 52.037 -0.016 0.000 0.631 63 A CB -0.933 18.063 19.000 -0.006 0.000 0.814 63 A HN 0.482 nan 8.150 nan 0.000 0.446 64 A N -1.829 121.005 122.820 0.023 0.000 2.167 64 A HA 0.392 4.861 4.320 0.248 0.000 0.214 64 A C 1.841 179.450 177.584 0.041 0.000 1.151 64 A CA 1.255 53.333 52.037 0.068 0.000 0.735 64 A CB -0.928 18.180 19.000 0.180 0.000 0.802 64 A HN 1.941 nan 8.150 nan 0.000 0.467 65 G N -0.720 108.084 108.800 0.007 0.000 2.198 65 G HA2 -0.212 3.897 3.960 0.248 0.000 0.257 65 G HA3 -0.212 3.897 3.960 0.248 0.000 0.257 65 G C -0.081 174.813 174.900 -0.009 0.000 1.042 65 G CA 0.599 45.694 45.100 -0.008 0.000 0.791 65 G HN 0.429 nan 8.290 nan 0.000 0.502 66 K N -0.767 119.640 120.400 0.012 0.000 2.340 66 K HA 0.735 5.204 4.320 0.248 0.000 0.244 66 K C -0.323 176.289 176.600 0.021 0.000 0.973 66 K CA -1.151 55.159 56.287 0.039 0.000 0.828 66 K CB 1.892 34.507 32.500 0.193 0.000 1.226 66 K HN 0.082 nan 8.250 nan 0.000 0.437 67 I N 3.914 124.501 120.570 0.028 0.000 2.330 67 I HA 0.235 4.554 4.170 0.248 0.000 0.289 67 I C -2.115 174.137 176.117 0.226 0.000 1.001 67 I CA -1.955 59.387 61.300 0.070 0.000 1.193 67 I CB 1.392 39.382 38.000 -0.017 0.000 1.345 67 I HN 0.262 nan 8.210 nan 0.000 0.461 68 P HA 0.338 nan 4.420 nan 0.000 0.281 68 P C -0.631 176.837 177.300 0.279 0.000 1.249 68 P CA -0.320 62.952 63.100 0.287 0.000 0.810 68 P CB 1.194 33.007 31.700 0.189 0.000 1.008 69 I N 2.435 123.159 120.570 0.257 0.000 2.312 69 I HA 0.298 4.617 4.170 0.248 0.000 0.290 69 I C 0.246 176.509 176.117 0.244 0.000 1.008 69 I CA -0.535 60.888 61.300 0.205 0.000 1.226 69 I CB 0.526 38.574 38.000 0.080 0.000 1.371 69 I HN 0.052 nan 8.210 nan 0.000 0.468 70 L N 6.878 128.263 121.223 0.269 0.000 2.334 70 L HA 0.694 5.183 4.340 0.248 0.000 0.276 70 L C -0.669 176.311 176.870 0.184 0.000 1.014 70 L CA -1.064 53.984 54.840 0.346 0.000 0.815 70 L CB 2.035 44.364 42.059 0.451 0.000 1.268 70 L HN 0.232 nan 8.230 nan 0.000 0.428 71 V N 2.965 122.949 119.914 0.116 0.000 2.483 71 V HA 0.360 4.629 4.120 0.248 0.000 0.297 71 V C -0.112 176.043 176.094 0.101 0.000 1.027 71 V CA -0.690 61.483 62.300 -0.212 0.000 0.855 71 V CB 2.140 33.240 31.823 -1.205 0.000 0.995 71 V HN 0.429 nan 8.190 nan 0.000 0.424 72 V N 5.276 125.248 119.914 0.097 0.000 2.383 72 V HA 0.373 4.641 4.120 0.248 0.000 0.275 72 V C -0.754 175.548 176.094 0.347 0.000 1.036 72 V CA -0.374 62.082 62.300 0.259 0.000 0.889 72 V CB 1.025 32.882 31.823 0.057 0.000 0.985 72 V HN 0.832 nan 8.190 nan 0.000 0.459 73 Y N 5.097 125.553 120.300 0.260 0.000 2.513 73 Y HA 0.430 5.130 4.550 0.249 0.000 0.341 73 Y C 0.212 176.154 175.900 0.069 0.000 1.075 73 Y CA -0.690 57.512 58.100 0.170 0.000 1.190 73 Y CB 0.692 39.335 38.460 0.304 0.000 1.111 73 Y HN 0.687 nan 8.280 nan 0.000 0.644 74 N N 1.277 119.919 118.700 -0.096 0.000 2.110 74 N HA 0.367 5.256 4.740 0.248 0.000 0.230 74 N C -1.040 174.289 175.510 -0.302 0.000 1.353 74 N CA 0.434 53.314 53.050 -0.283 0.000 0.807 74 N CB 0.656 38.738 38.487 -0.676 0.000 1.244 74 N HN 0.369 nan 8.380 nan 0.000 0.504 75 A N 1.172 123.685 122.820 -0.512 0.000 2.301 75 A HA 0.669 5.138 4.320 0.248 0.000 0.312 75 A C -2.376 174.845 177.584 -0.604 0.000 1.182 75 A CA -1.158 50.346 52.037 -0.890 0.000 0.826 75 A CB 0.328 18.660 19.000 -1.113 0.000 1.134 75 A HN 0.194 nan 8.150 nan 0.000 0.501 76 P HA 0.477 nan 4.420 nan 0.000 0.277 76 P C 0.664 177.716 177.300 -0.412 0.000 1.240 76 P CA 0.794 63.577 63.100 -0.529 0.000 0.798 76 P CB 1.437 32.755 31.700 -0.636 0.000 0.979 77 G N 1.488 110.129 108.800 -0.265 0.000 2.813 77 G HA2 -0.157 3.952 3.960 0.248 0.000 0.194 77 G HA3 -0.157 3.952 3.960 0.248 0.000 0.194 77 G C 1.143 175.947 174.900 -0.160 0.000 1.010 77 G CA -0.217 44.780 45.100 -0.173 0.000 0.771 77 G HN 0.475 nan 8.290 nan 0.000 0.485 78 R N 1.002 121.399 120.500 -0.170 0.000 2.054 78 R HA 0.128 4.617 4.340 0.248 0.000 0.223 78 R C 0.393 176.638 176.300 -0.092 0.000 1.176 78 R CA 1.343 57.370 56.100 -0.122 0.000 0.934 78 R CB -0.437 29.791 30.300 -0.120 0.000 0.828 78 R HN 0.442 nan 8.270 nan 0.000 0.441 79 D N 1.004 121.344 120.400 -0.100 0.000 2.455 79 D HA 0.130 4.919 4.640 0.248 0.000 0.234 79 D C -0.024 176.229 176.300 -0.078 0.000 1.224 79 D CA -0.288 53.669 54.000 -0.072 0.000 0.999 79 D CB 0.213 40.973 40.800 -0.067 0.000 1.072 79 D HN 0.227 nan 8.370 nan 0.000 0.514 88 A N 0.463 123.046 122.820 -0.396 0.000 2.445 88 A HA 0.603 5.072 4.320 0.248 0.000 0.242 88 A C -0.549 176.753 177.584 -0.469 0.000 1.075 88 A CA -0.289 51.359 52.037 -0.649 0.000 0.777 88 A CB 0.235 18.970 19.000 -0.443 0.000 1.013 88 A HN 0.467 nan 8.150 nan 0.000 0.493 89 P HA 0.012 nan 4.420 nan 0.000 0.233 89 P C 0.109 177.287 177.300 -0.203 0.000 1.167 89 P CA 1.250 64.198 63.100 -0.253 0.000 0.770 89 P CB -0.006 31.591 31.700 -0.173 0.000 0.837 90 S N -2.761 112.805 115.700 -0.224 0.000 2.611 90 S HA 0.266 4.885 4.470 0.248 0.000 0.268 90 S C 0.711 175.211 174.600 -0.167 0.000 1.156 90 S CA -0.743 57.356 58.200 -0.167 0.000 0.817 90 S CB 0.432 63.592 63.200 -0.067 0.000 1.122 90 S HN -0.091 nan 8.310 nan 0.000 0.466 91 H N 0.965 119.982 119.070 -0.088 0.000 2.421 91 H HA -0.020 4.685 4.556 0.248 0.000 0.298 91 H C 2.321 177.640 175.328 -0.016 0.000 1.087 91 H CA 2.018 58.024 56.048 -0.071 0.000 1.330 91 H CB -0.043 29.650 29.762 -0.115 0.000 1.388 91 H HN 0.674 nan 8.280 nan 0.000 0.526 92 S N 0.318 116.062 115.700 0.073 0.000 2.395 92 S HA -0.021 4.598 4.470 0.248 0.000 0.225 92 S C 2.408 177.038 174.600 0.051 0.000 1.027 92 S CA 0.779 58.994 58.200 0.025 0.000 0.965 92 S CB -0.124 63.084 63.200 0.013 0.000 0.812 92 S HN 0.432 nan 8.310 nan 0.000 0.482 93 A N 0.060 122.914 122.820 0.057 0.000 1.972 93 A HA -0.022 4.447 4.320 0.248 0.000 0.219 93 A C 1.994 179.707 177.584 0.215 0.000 1.169 93 A CA 1.515 53.621 52.037 0.115 0.000 0.635 93 A CB -1.090 17.911 19.000 0.003 0.000 0.810 93 A HN 0.765 nan 8.150 nan 0.000 0.446 94 Y N 0.392 120.706 120.300 0.024 0.000 2.200 94 Y HA -0.145 4.554 4.550 0.247 0.000 0.290 94 Y C 2.493 178.525 175.900 0.221 0.000 1.137 94 Y CA 1.753 59.920 58.100 0.111 0.000 1.163 94 Y CB -0.223 38.222 38.460 -0.025 0.000 0.988 94 Y HN 0.224 nan 8.280 nan 0.000 0.518 95 R N -0.428 120.138 120.500 0.110 0.000 2.083 95 R HA -0.173 4.316 4.340 0.248 0.000 0.237 95 R C 2.360 178.701 176.300 0.069 0.000 1.137 95 R CA 1.808 57.874 56.100 -0.056 0.000 0.951 95 R CB -0.585 29.484 30.300 -0.384 0.000 0.851 95 R HN 0.305 nan 8.270 nan 0.000 0.434 96 S N 0.078 115.836 115.700 0.096 0.000 2.368 96 S HA -0.189 4.429 4.470 0.248 0.000 0.225 96 S C 1.361 176.046 174.600 0.141 0.000 1.030 96 S CA 1.259 59.533 58.200 0.124 0.000 0.999 96 S CB -0.373 62.906 63.200 0.131 0.000 0.844 96 S HN 0.505 nan 8.310 nan 0.000 0.459 97 W N 1.743 123.035 121.300 -0.013 0.000 2.379 97 W HA -0.028 4.780 4.660 0.246 0.000 0.307 97 W C 1.864 178.335 176.519 -0.080 0.000 1.200 97 W CA 0.706 58.031 57.345 -0.033 0.000 1.297 97 W CB -0.422 29.056 29.460 0.030 0.000 1.140 97 W HN 0.209 nan 8.180 nan 0.000 0.507 98 I N 0.949 121.447 120.570 -0.119 0.000 2.493 98 I HA -0.241 4.078 4.170 0.248 0.000 0.254 98 I C 1.823 177.857 176.117 -0.139 0.000 1.160 98 I CA 1.823 62.944 61.300 -0.297 0.000 1.445 98 I CB -0.589 37.249 38.000 -0.270 0.000 1.086 98 I HN -0.087 nan 8.210 nan 0.000 0.433 99 D N 0.386 120.775 120.400 -0.019 0.000 2.117 99 D HA -0.161 4.628 4.640 0.248 0.000 0.198 99 D C 2.059 178.321 176.300 -0.062 0.000 0.982 99 D CA 1.152 55.156 54.000 0.005 0.000 0.828 99 D CB -0.020 40.830 40.800 0.083 0.000 0.967 99 D HN 0.473 nan 8.370 nan 0.000 0.464 100 E N -0.262 119.871 120.200 -0.111 0.000 2.106 100 E HA -0.149 4.350 4.350 0.248 0.000 0.192 100 E C 1.850 178.303 176.600 -0.245 0.000 0.984 100 E CA 0.356 56.659 56.400 -0.161 0.000 0.806 100 E CB -0.146 29.455 29.700 -0.165 0.000 0.750 100 E HN 0.194 nan 8.360 nan 0.000 0.458 101 F N 1.557 121.173 119.950 -0.557 0.000 2.095 101 F HA -0.204 4.471 4.527 0.248 0.000 0.298 101 F C 2.211 177.786 175.800 -0.376 0.000 1.104 101 F CA 1.536 59.169 58.000 -0.611 0.000 1.232 101 F CB -0.428 38.032 39.000 -0.899 0.000 0.987 101 F HN -0.042 nan 8.300 nan 0.000 0.475 102 A N 0.239 123.089 122.820 0.051 0.000 1.972 102 A HA -0.037 4.432 4.320 0.248 0.000 0.219 102 A C 2.370 179.916 177.584 -0.063 0.000 1.169 102 A CA 1.581 53.635 52.037 0.028 0.000 0.635 102 A CB -1.539 17.457 19.000 -0.006 0.000 0.810 102 A HN 0.496 nan 8.150 nan 0.000 0.446 103 A N -0.537 122.226 122.820 -0.096 0.000 2.019 103 A HA 0.115 4.584 4.320 0.248 0.000 0.219 103 A C 2.229 179.735 177.584 -0.131 0.000 1.164 103 A CA 1.718 53.695 52.037 -0.100 0.000 0.644 103 A CB -1.082 17.863 19.000 -0.092 0.000 0.805 103 A HN 0.735 nan 8.150 nan 0.000 0.449 104 G N -0.663 108.015 108.800 -0.204 0.000 2.572 104 G HA2 0.049 4.158 3.960 0.248 0.000 0.216 104 G HA3 0.049 4.158 3.960 0.248 0.000 0.216 104 G C 1.391 176.173 174.900 -0.197 0.000 1.133 104 G CA 0.658 45.616 45.100 -0.237 0.000 0.791 104 G HN 0.452 nan 8.290 nan 0.000 0.538 105 L N -0.458 120.672 121.223 -0.156 0.000 2.109 105 L HA 0.085 4.574 4.340 0.248 0.000 0.207 105 L C 1.230 178.054 176.870 -0.077 0.000 1.086 105 L CA 0.595 55.373 54.840 -0.104 0.000 0.760 105 L CB -0.259 41.771 42.059 -0.049 0.000 0.910 105 L HN 0.154 nan 8.230 nan 0.000 0.437 106 K N 1.092 121.449 120.400 -0.071 0.000 3.156 106 K HA -0.262 4.207 4.320 0.248 0.000 0.266 106 K C -0.214 176.358 176.600 -0.046 0.000 0.966 106 K CA 0.744 56.997 56.287 -0.057 0.000 0.719 106 K CB -2.034 30.430 32.500 -0.060 0.000 1.333 106 K HN 0.529 nan 8.250 nan 0.000 0.468 107 N N -1.120 117.556 118.700 -0.040 0.000 2.741 107 N HA -0.223 4.666 4.740 0.248 0.000 0.250 107 N C -0.495 174.998 175.510 -0.028 0.000 1.115 107 N CA 1.335 54.365 53.050 -0.033 0.000 0.724 107 N CB -0.447 38.020 38.487 -0.033 0.000 1.090 107 N HN 0.445 nan 8.380 nan 0.000 0.558 108 R N 0.298 120.781 120.500 -0.028 0.000 2.674 108 R HA 0.520 5.009 4.340 0.248 0.000 0.266 108 R C -2.347 173.954 176.300 0.002 0.000 1.016 108 R CA -1.720 54.367 56.100 -0.022 0.000 1.062 108 R CB 0.870 31.147 30.300 -0.037 0.000 1.142 108 R HN -0.047 nan 8.270 nan 0.000 0.517 109 P HA 0.297 nan 4.420 nan 0.000 0.277 109 P C -1.485 175.882 177.300 0.112 0.000 1.240 109 P CA -0.298 62.842 63.100 0.067 0.000 0.798 109 P CB 1.537 33.275 31.700 0.063 0.000 0.979 110 A N 1.842 124.785 122.820 0.205 0.000 2.582 110 A HA 0.487 4.956 4.320 0.248 0.000 0.297 110 A C -1.873 175.998 177.584 0.478 0.000 1.059 110 A CA -0.522 51.685 52.037 0.284 0.000 0.705 110 A CB 0.666 19.785 19.000 0.199 0.000 1.279 110 A HN 0.313 nan 8.150 nan 0.000 0.404 111 Y N 1.449 121.891 120.300 0.237 0.000 2.367 111 Y HA 0.556 5.251 4.550 0.242 0.000 0.342 111 Y C 0.214 176.266 175.900 0.253 0.000 0.979 111 Y CA -1.011 57.272 58.100 0.305 0.000 1.161 111 Y CB 0.970 39.597 38.460 0.279 0.000 1.155 111 Y HN 0.459 nan 8.280 nan 0.000 0.503 112 I N 5.643 126.428 120.570 0.359 0.000 2.355 112 I HA 0.276 4.595 4.170 0.248 0.000 0.288 112 I C -0.775 175.493 176.117 0.253 0.000 0.999 112 I CA -0.730 60.719 61.300 0.248 0.000 1.163 112 I CB 1.130 39.227 38.000 0.162 0.000 1.316 112 I HN 0.274 nan 8.210 nan 0.000 0.454 113 I N 7.538 128.207 120.570 0.165 0.000 2.304 113 I HA 0.219 4.538 4.170 0.248 0.000 0.291 113 I C 0.159 176.329 176.117 0.088 0.000 1.018 113 I CA -0.698 60.680 61.300 0.130 0.000 1.260 113 I CB 1.148 39.145 38.000 -0.005 0.000 1.390 113 I HN 0.153 nan 8.210 nan 0.000 0.475 114 V N 7.064 127.075 119.914 0.163 0.000 2.348 114 V HA 0.247 4.516 4.120 0.248 0.000 0.270 114 V C 0.302 176.447 176.094 0.085 0.000 1.037 114 V CA -0.553 61.827 62.300 0.134 0.000 0.872 114 V CB 0.159 32.105 31.823 0.205 0.000 1.002 114 V HN 0.763 nan 8.190 nan 0.000 0.464 115 E N 3.227 123.485 120.200 0.096 0.000 2.302 115 E HA -0.154 4.345 4.350 0.248 0.000 0.186 115 E C -2.345 174.333 176.600 0.129 0.000 1.444 115 E CA -0.016 56.447 56.400 0.105 0.000 0.671 115 E CB -1.167 28.513 29.700 -0.034 0.000 1.122 115 E HN 0.548 nan 8.360 nan 0.000 0.366 116 P HA -0.106 nan 4.420 nan 0.000 0.257 116 P C 0.357 177.793 177.300 0.228 0.000 1.162 116 P CA 0.837 64.051 63.100 0.190 0.000 0.762 116 P CB 0.383 32.181 31.700 0.165 0.000 0.753 117 D N 0.153 120.637 120.400 0.140 0.000 3.028 117 D HA -0.195 4.594 4.640 0.248 0.000 0.207 117 D C 0.933 177.234 176.300 0.002 0.000 1.100 117 D CA 0.570 54.632 54.000 0.102 0.000 0.995 117 D CB -1.106 39.817 40.800 0.205 0.000 1.108 117 D HN 0.297 nan 8.370 nan 0.000 0.421 118 L N 0.768 121.968 121.223 -0.037 0.000 2.005 118 L HA -0.016 4.473 4.340 0.248 0.000 0.207 118 L C 2.359 179.096 176.870 -0.221 0.000 1.072 118 L CA 1.661 56.423 54.840 -0.131 0.000 0.744 118 L CB -0.417 41.544 42.059 -0.165 0.000 0.895 118 L HN 0.207 nan 8.230 nan 0.000 0.433 119 I N -1.008 119.412 120.570 -0.251 0.000 2.286 119 I HA -0.251 4.068 4.170 0.248 0.000 0.248 119 I C 2.213 178.030 176.117 -0.500 0.000 1.115 119 I CA 1.290 62.349 61.300 -0.403 0.000 1.392 119 I CB -0.376 37.454 38.000 -0.283 0.000 1.065 119 I HN 0.217 nan 8.210 nan 0.000 0.418 120 S N 0.459 115.950 115.700 -0.350 0.000 2.453 120 S HA 0.055 4.674 4.470 0.248 0.000 0.231 120 S C 1.772 176.241 174.600 -0.218 0.000 1.005 120 S CA 0.843 58.773 58.200 -0.450 0.000 0.949 120 S CB -0.004 62.559 63.200 -1.061 0.000 0.774 120 S HN 0.358 nan 8.310 nan 0.000 0.510 121 L N 1.265 122.413 121.223 -0.124 0.000 2.616 121 L HA 0.261 4.750 4.340 0.248 0.000 0.229 121 L C 2.088 178.906 176.870 -0.086 0.000 1.110 121 L CA 0.095 54.948 54.840 0.022 0.000 0.884 121 L CB -0.239 41.848 42.059 0.046 0.000 1.115 121 L HN 0.413 nan 8.230 nan 0.000 0.481 122 M N -2.419 117.031 119.600 -0.250 0.000 2.557 122 M HA -0.004 4.625 4.480 0.248 0.000 0.259 122 M C 1.578 177.735 176.300 -0.238 0.000 1.086 122 M CA 1.197 56.330 55.300 -0.278 0.000 1.096 122 M CB -0.274 32.079 32.600 -0.412 0.000 1.424 122 M HN -0.045 nan 8.290 nan 0.000 0.488 123 S N 0.938 116.517 115.700 -0.202 0.000 2.469 123 S HA -0.037 4.582 4.470 0.248 0.000 0.238 123 S C 1.647 176.245 174.600 -0.004 0.000 0.998 123 S CA 1.286 59.444 58.200 -0.069 0.000 0.957 123 S CB -0.320 62.918 63.200 0.064 0.000 0.764 123 S HN 0.642 nan 8.310 nan 0.000 0.514 124 S N 0.453 116.150 115.700 -0.005 0.000 2.607 124 S HA 0.119 4.737 4.470 0.248 0.000 0.224 124 S C 0.627 175.215 174.600 -0.020 0.000 0.969 124 S CA -0.036 58.168 58.200 0.006 0.000 0.927 124 S CB -0.353 62.856 63.200 0.016 0.000 0.772 124 S HN 0.485 nan 8.310 nan 0.000 0.533 125 c N 1.598 120.168 118.600 -0.049 0.000 2.486 125 c HA 0.522 5.241 4.570 0.248 0.000 0.348 125 c C 0.839 174.904 174.090 -0.042 0.000 1.203 125 c CA -1.192 55.103 56.329 -0.056 0.000 1.911 125 c CB 0.789 43.243 42.510 -0.094 0.000 2.340 125 c HN 0.400 nan 8.230 nan 0.000 0.511 126 M N 1.062 120.643 119.600 -0.031 0.000 2.207 126 M HA 0.039 4.668 4.480 0.248 0.000 0.311 126 M C 1.383 177.675 176.300 -0.013 0.000 1.127 126 M CA 0.325 55.620 55.300 -0.008 0.000 1.181 126 M CB 0.134 32.741 32.600 0.012 0.000 1.409 126 M HN 0.876 nan 8.290 nan 0.000 0.461 127 Q N 0.540 120.350 119.800 0.016 0.000 2.096 127 Q HA -0.235 4.254 4.340 0.248 0.000 0.204 127 Q C 1.941 177.962 176.000 0.035 0.000 0.982 127 Q CA 1.968 57.785 55.803 0.023 0.000 0.850 127 Q CB -0.120 28.642 28.738 0.039 0.000 0.901 127 Q HN 0.696 nan 8.270 nan 0.000 0.422 128 H N -1.061 117.981 119.070 -0.046 0.000 2.395 128 H HA -0.065 4.640 4.556 0.248 0.000 0.299 128 H C 1.964 177.237 175.328 -0.091 0.000 1.070 128 H CA 1.250 57.262 56.048 -0.061 0.000 1.356 128 H CB 0.256 29.989 29.762 -0.049 0.000 1.401 128 H HN 0.297 nan 8.280 nan 0.000 0.524 129 V N 0.983 120.736 119.914 -0.269 0.000 2.809 129 V HA -0.158 4.111 4.120 0.248 0.000 0.256 129 V C 1.958 177.891 176.094 -0.268 0.000 1.080 129 V CA 1.406 63.511 62.300 -0.325 0.000 1.102 129 V CB -0.270 31.454 31.823 -0.165 0.000 0.705 129 V HN 0.460 nan 8.190 nan 0.000 0.475 130 Q N -0.960 118.715 119.800 -0.209 0.000 2.079 130 Q HA -0.191 4.298 4.340 0.248 0.000 0.200 130 Q C 2.340 178.201 176.000 -0.232 0.000 0.974 130 Q CA 1.641 57.304 55.803 -0.234 0.000 0.840 130 Q CB -0.176 28.444 28.738 -0.197 0.000 0.898 130 Q HN 0.554 nan 8.270 nan 0.000 0.430 131 Q N 0.797 120.492 119.800 -0.176 0.000 2.124 131 Q HA -0.150 4.338 4.340 0.248 0.000 0.202 131 Q C 1.652 177.517 176.000 -0.225 0.000 0.977 131 Q CA 1.281 57.004 55.803 -0.133 0.000 0.850 131 Q CB -0.059 28.668 28.738 -0.019 0.000 0.901 131 Q HN 0.487 nan 8.270 nan 0.000 0.429 132 E N -0.260 119.706 120.200 -0.390 0.000 2.106 132 E HA -0.096 4.403 4.350 0.248 0.000 0.192 132 E C 2.094 178.349 176.600 -0.575 0.000 0.984 132 E CA 0.819 56.870 56.400 -0.580 0.000 0.806 132 E CB 0.121 29.274 29.700 -0.911 0.000 0.750 132 E HN 0.065 nan 8.360 nan 0.000 0.458 133 V N 1.593 121.267 119.914 -0.400 0.000 2.287 133 V HA -0.270 3.999 4.120 0.248 0.000 0.248 133 V C 2.267 178.216 176.094 -0.242 0.000 1.053 133 V CA 1.567 63.713 62.300 -0.255 0.000 1.027 133 V CB -0.371 31.299 31.823 -0.254 0.000 0.646 133 V HN 0.283 nan 8.190 nan 0.000 0.447 134 L N -0.595 120.492 121.223 -0.227 0.000 2.093 134 L HA -0.159 4.330 4.340 0.248 0.000 0.208 134 L C 2.496 179.304 176.870 -0.103 0.000 1.085 134 L CA 1.494 56.237 54.840 -0.161 0.000 0.755 134 L CB -0.690 41.305 42.059 -0.106 0.000 0.904 134 L HN 0.385 nan 8.230 nan 0.000 0.435 135 E N -0.298 119.837 120.200 -0.108 0.000 2.110 135 E HA -0.174 4.325 4.350 0.248 0.000 0.193 135 E C 2.108 178.709 176.600 0.002 0.000 0.988 135 E CA 1.678 58.051 56.400 -0.044 0.000 0.804 135 E CB -0.091 29.562 29.700 -0.078 0.000 0.745 135 E HN 0.385 nan 8.360 nan 0.000 0.458 136 T N 0.857 115.375 114.554 -0.061 0.000 2.821 136 T HA -0.105 4.394 4.350 0.248 0.000 0.267 136 T C 1.772 176.507 174.700 0.059 0.000 1.046 136 T CA 0.838 62.963 62.100 0.042 0.000 1.139 136 T CB -0.002 68.878 68.868 0.020 0.000 0.871 136 T HN 0.073 nan 8.240 nan 0.000 0.454 137 M N 1.224 120.751 119.600 -0.122 0.000 2.086 137 M HA 0.015 4.644 4.480 0.248 0.000 0.261 137 M C 2.848 179.080 176.300 -0.113 0.000 1.067 137 M CA 1.467 56.563 55.300 -0.340 0.000 1.116 137 M CB -1.503 30.683 32.600 -0.689 0.000 1.348 137 M HN 0.300 nan 8.290 nan 0.000 0.407 138 A N -0.827 122.028 122.820 0.058 0.000 1.908 138 A HA -0.239 4.230 4.320 0.248 0.000 0.218 138 A C 2.168 179.880 177.584 0.214 0.000 1.181 138 A CA 1.661 53.831 52.037 0.221 0.000 0.627 138 A CB -1.236 17.857 19.000 0.154 0.000 0.818 138 A HN 0.519 nan 8.150 nan 0.000 0.445 139 Y N 0.442 120.797 120.300 0.091 0.000 2.181 139 Y HA -0.061 4.638 4.550 0.248 0.000 0.288 139 Y C 2.682 178.648 175.900 0.111 0.000 1.146 139 Y CA 1.253 59.409 58.100 0.093 0.000 1.164 139 Y CB -0.462 38.053 38.460 0.092 0.000 0.982 139 Y HN 0.315 nan 8.280 nan 0.000 0.515 140 A N -0.017 123.005 122.820 0.337 0.000 1.902 140 A HA -0.108 4.361 4.320 0.248 0.000 0.217 140 A C 2.478 180.154 177.584 0.154 0.000 1.181 140 A CA 1.761 53.952 52.037 0.258 0.000 0.623 140 A CB -1.690 17.495 19.000 0.308 0.000 0.818 140 A HN 0.580 nan 8.150 nan 0.000 0.443 141 G N -0.246 108.710 108.800 0.259 0.000 2.421 141 G HA2 -0.237 3.872 3.960 0.248 0.000 0.216 141 G HA3 -0.237 3.872 3.960 0.248 0.000 0.216 141 G C 1.667 176.593 174.900 0.043 0.000 1.171 141 G CA 1.084 46.329 45.100 0.241 0.000 0.775 141 G HN 0.576 nan 8.290 nan 0.000 0.543 142 K N 0.647 121.044 120.400 -0.006 0.000 2.097 142 K HA 0.050 4.519 4.320 0.248 0.000 0.206 142 K C 2.912 179.418 176.600 -0.157 0.000 1.049 142 K CA 0.908 57.135 56.287 -0.101 0.000 0.933 142 K CB -0.187 32.227 32.500 -0.143 0.000 0.717 142 K HN 0.281 nan 8.250 nan 0.000 0.442 143 A N 1.542 124.237 122.820 -0.208 0.000 1.873 143 A HA -0.120 4.349 4.320 0.248 0.000 0.215 143 A C 2.145 179.676 177.584 -0.088 0.000 1.186 143 A CA 1.193 53.113 52.037 -0.194 0.000 0.616 143 A CB -0.613 18.286 19.000 -0.168 0.000 0.823 143 A HN 0.136 nan 8.150 nan 0.000 0.442 144 L N -0.683 120.510 121.223 -0.050 0.000 2.046 144 L HA -0.202 4.286 4.340 0.248 0.000 0.208 144 L C 2.575 179.426 176.870 -0.031 0.000 1.077 144 L CA 1.720 56.548 54.840 -0.020 0.000 0.747 144 L CB -0.451 41.604 42.059 -0.006 0.000 0.896 144 L HN 0.335 nan 8.230 nan 0.000 0.432 145 K N 0.128 120.498 120.400 -0.050 0.000 2.063 145 K HA -0.165 4.304 4.320 0.248 0.000 0.208 145 K C 2.218 178.783 176.600 -0.058 0.000 1.048 145 K CA 1.427 57.677 56.287 -0.061 0.000 0.928 145 K CB -0.304 32.153 32.500 -0.073 0.000 0.713 145 K HN 0.300 nan 8.250 nan 0.000 0.442 146 A N 0.979 123.759 122.820 -0.066 0.000 1.972 146 A HA -0.072 4.396 4.320 0.248 0.000 0.219 146 A C 2.329 179.883 177.584 -0.050 0.000 1.169 146 A CA 1.789 53.789 52.037 -0.062 0.000 0.635 146 A CB -0.858 18.097 19.000 -0.075 0.000 0.810 146 A HN 0.438 nan 8.150 nan 0.000 0.446 147 G N -1.611 107.162 108.800 -0.045 0.000 2.448 147 G HA2 0.221 4.330 3.960 0.248 0.000 0.218 147 G HA3 0.221 4.330 3.960 0.248 0.000 0.218 147 G C 0.570 175.449 174.900 -0.036 0.000 1.135 147 G CA 1.171 46.248 45.100 -0.038 0.000 0.784 147 G HN 0.783 nan 8.290 nan 0.000 0.543 148 S N -0.909 114.771 115.700 -0.032 0.000 2.652 148 S HA 0.352 4.971 4.470 0.248 0.000 0.273 148 S C 1.007 175.583 174.600 -0.039 0.000 1.172 148 S CA 0.333 58.515 58.200 -0.031 0.000 1.009 148 S CB 1.126 64.315 63.200 -0.018 0.000 1.094 148 S HN 0.393 nan 8.310 nan 0.000 0.471 149 S N 3.867 119.542 115.700 -0.042 0.000 2.500 149 S HA -0.073 4.546 4.470 0.248 0.000 0.239 149 S C 1.169 175.735 174.600 -0.056 0.000 0.989 149 S CA 0.651 58.821 58.200 -0.050 0.000 0.951 149 S CB -0.304 62.869 63.200 -0.044 0.000 0.759 149 S HN 0.802 nan 8.310 nan 0.000 0.523 150 Q N 0.548 120.324 119.800 -0.041 0.000 2.408 150 Q HA 0.395 4.884 4.340 0.248 0.000 0.205 150 Q C 0.675 176.658 176.000 -0.028 0.000 0.919 150 Q CA 0.233 56.016 55.803 -0.034 0.000 0.932 150 Q CB 0.214 28.945 28.738 -0.013 0.000 1.058 150 Q HN 0.715 nan 8.270 nan 0.000 0.517 151 A N 1.670 124.471 122.820 -0.031 0.000 2.440 151 A HA 0.227 4.696 4.320 0.248 0.000 0.251 151 A C -0.157 177.355 177.584 -0.119 0.000 1.089 151 A CA -0.064 51.964 52.037 -0.015 0.000 0.779 151 A CB 0.321 19.324 19.000 0.005 0.000 1.022 151 A HN 0.149 nan 8.150 nan 0.000 0.492 152 R N 2.052 122.463 120.500 -0.148 0.000 2.246 152 R HA 0.428 4.917 4.340 0.248 0.000 0.332 152 R C -1.329 174.727 176.300 -0.406 0.000 0.974 152 R CA -0.223 55.613 56.100 -0.439 0.000 0.837 152 R CB 1.028 30.919 30.300 -0.681 0.000 1.145 152 R HN 0.662 nan 8.270 nan 0.000 0.467 153 I N 3.727 124.017 120.570 -0.465 0.000 2.336 153 I HA 0.258 4.577 4.170 0.248 0.000 0.292 153 I C -0.771 175.063 176.117 -0.472 0.000 0.991 153 I CA -0.554 60.578 61.300 -0.280 0.000 1.227 153 I CB 0.860 38.766 38.000 -0.157 0.000 1.366 153 I HN 0.398 nan 8.210 nan 0.000 0.466 154 Y N 5.940 126.259 120.300 0.032 0.000 2.326 154 Y HA 0.449 5.151 4.550 0.253 0.000 0.329 154 Y C -0.403 175.628 175.900 0.219 0.000 0.973 154 Y CA -0.847 57.282 58.100 0.049 0.000 1.162 154 Y CB 0.973 39.463 38.460 0.050 0.000 1.147 154 Y HN 0.276 nan 8.280 nan 0.000 0.456 155 F N 2.042 122.070 119.950 0.129 0.000 2.504 155 F HA 0.059 4.734 4.527 0.247 0.000 0.369 155 F C 0.748 176.614 175.800 0.111 0.000 1.082 155 F CA -1.232 56.824 58.000 0.092 0.000 1.216 155 F CB 0.374 39.408 39.000 0.057 0.000 1.108 155 F HN 0.533 nan 8.300 nan 0.000 0.554 156 D N 2.121 122.671 120.400 0.250 0.000 2.425 156 D HA 0.404 5.193 4.640 0.248 0.000 0.247 156 D C -0.006 176.390 176.300 0.160 0.000 1.147 156 D CA 0.190 54.298 54.000 0.180 0.000 0.879 156 D CB 0.801 41.676 40.800 0.125 0.000 1.179 156 D HN 0.593 nan 8.370 nan 0.000 0.456 157 A N 3.399 126.333 122.820 0.189 0.000 2.643 157 A HA 0.632 5.101 4.320 0.248 0.000 0.295 157 A C 0.983 178.718 177.584 0.251 0.000 1.065 157 A CA 0.288 52.448 52.037 0.205 0.000 0.986 157 A CB -0.345 18.781 19.000 0.210 0.000 1.212 157 A HN 0.965 nan 8.150 nan 0.000 0.516 158 G N 0.603 109.485 108.800 0.137 0.000 2.547 158 G HA2 -0.017 4.092 3.960 0.248 0.000 0.271 158 G HA3 -0.017 4.092 3.960 0.248 0.000 0.271 158 G C -0.108 174.927 174.900 0.224 0.000 1.209 158 G CA 0.932 46.055 45.100 0.039 0.000 0.959 158 G HN 2.269 nan 8.290 nan 0.000 0.563 159 H N -1.737 117.400 119.070 0.111 0.000 2.918 159 H HA 0.775 5.478 4.556 0.246 0.000 0.303 159 H C 0.325 175.243 175.328 -0.683 0.000 1.380 159 H CA 0.194 56.160 56.048 -0.137 0.000 1.134 159 H CB 0.426 30.233 29.762 0.076 0.000 1.842 159 H HN 1.369 nan 8.280 nan 0.000 0.533 160 S N -0.302 115.228 115.700 -0.282 0.000 2.589 160 S HA 0.398 5.017 4.470 0.248 0.000 0.265 160 S C 1.033 175.691 174.600 0.096 0.000 1.342 160 S CA -0.177 57.888 58.200 -0.225 0.000 1.005 160 S CB 0.289 63.515 63.200 0.043 0.000 0.909 160 S HN 1.985 nan 8.310 nan 0.000 0.555 161 A N -0.551 122.311 122.820 0.070 0.000 2.822 161 A HA -0.133 4.336 4.320 0.248 0.000 0.287 161 A C 0.192 177.857 177.584 0.135 0.000 1.479 161 A CA 1.429 53.530 52.037 0.106 0.000 0.779 161 A CB -2.345 16.713 19.000 0.098 0.000 1.022 161 A HN 1.154 nan 8.150 nan 0.000 0.532 162 W N -0.432 120.768 121.300 -0.167 0.000 4.475 162 W HA 0.399 5.205 4.660 0.242 0.000 0.628 162 W C 0.347 176.717 176.519 -0.248 0.000 3.463 162 W CA 0.433 57.589 57.345 -0.315 0.000 1.135 162 W CB -0.397 28.704 29.460 -0.598 0.000 2.125 162 W HN 0.388 nan 8.180 nan 0.000 0.352 163 H N 1.370 120.487 119.070 0.078 0.000 2.607 163 H HA 0.278 4.983 4.556 0.247 0.000 0.367 163 H C 0.458 175.837 175.328 0.086 0.000 1.181 163 H CA 0.500 56.562 56.048 0.023 0.000 1.402 163 H CB 0.576 30.292 29.762 -0.077 0.000 1.474 163 H HN 0.016 nan 8.280 nan 0.000 0.596 164 S N 1.758 117.559 115.700 0.169 0.000 2.564 164 S HA 0.049 4.668 4.470 0.248 0.000 0.278 164 S C -1.745 172.926 174.600 0.118 0.000 1.333 164 S CA -1.095 57.177 58.200 0.120 0.000 1.048 164 S CB 1.285 64.503 63.200 0.031 0.000 0.900 164 S HN 0.320 nan 8.310 nan 0.000 0.505 165 P HA -0.144 nan 4.420 nan 0.000 0.216 165 P C 1.612 178.879 177.300 -0.056 0.000 1.154 165 P CA 2.104 65.221 63.100 0.028 0.000 0.865 165 P CB -0.208 31.494 31.700 0.003 0.000 0.789 166 A N -0.603 122.178 122.820 -0.065 0.000 1.902 166 A HA -0.263 4.206 4.320 0.248 0.000 0.217 166 A C 2.420 179.881 177.584 -0.205 0.000 1.181 166 A CA 2.006 53.977 52.037 -0.109 0.000 0.623 166 A CB -1.392 17.556 19.000 -0.087 0.000 0.818 166 A HN 0.144 nan 8.150 nan 0.000 0.443 167 Q N -1.059 118.567 119.800 -0.289 0.000 2.079 167 Q HA -0.148 4.341 4.340 0.248 0.000 0.200 167 Q C 1.953 177.505 176.000 -0.747 0.000 0.974 167 Q CA 2.176 57.610 55.803 -0.615 0.000 0.840 167 Q CB -0.420 27.875 28.738 -0.738 0.000 0.898 167 Q HN 0.520 nan 8.270 nan 0.000 0.430 168 M N -0.108 119.268 119.600 -0.373 0.000 2.117 168 M HA -0.000 4.628 4.480 0.248 0.000 0.262 168 M C 1.862 178.145 176.300 -0.029 0.000 1.065 168 M CA 1.955 57.207 55.300 -0.080 0.000 1.114 168 M CB -0.840 31.821 32.600 0.102 0.000 1.361 168 M HN 0.251 nan 8.290 nan 0.000 0.408 169 A N -1.286 121.481 122.820 -0.087 0.000 1.908 169 A HA -0.187 4.282 4.320 0.248 0.000 0.218 169 A C 2.364 179.923 177.584 -0.042 0.000 1.181 169 A CA 2.333 54.338 52.037 -0.053 0.000 0.627 169 A CB -1.421 17.535 19.000 -0.073 0.000 0.818 169 A HN 0.612 nan 8.150 nan 0.000 0.445 170 S N -1.647 113.976 115.700 -0.127 0.000 2.368 170 S HA -0.162 4.457 4.470 0.248 0.000 0.224 170 S C 1.821 176.434 174.600 0.021 0.000 1.029 170 S CA 1.388 59.525 58.200 -0.106 0.000 0.988 170 S CB -0.478 62.591 63.200 -0.219 0.000 0.838 170 S HN 0.675 nan 8.310 nan 0.000 0.462 171 W N 1.539 122.810 121.300 -0.048 0.000 2.358 171 W HA 0.040 4.847 4.660 0.246 0.000 0.303 171 W C 2.159 178.669 176.519 -0.015 0.000 1.208 171 W CA 0.350 57.662 57.345 -0.055 0.000 1.274 171 W CB -1.318 28.082 29.460 -0.100 0.000 1.138 171 W HN 0.361 nan 8.180 nan 0.000 0.515 172 L N -0.086 121.285 121.223 0.245 0.000 2.141 172 L HA -0.202 4.286 4.340 0.248 0.000 0.209 172 L C 2.687 179.659 176.870 0.169 0.000 1.094 172 L CA 1.017 55.988 54.840 0.219 0.000 0.763 172 L CB -0.846 41.328 42.059 0.192 0.000 0.908 172 L HN -0.053 nan 8.230 nan 0.000 0.437 173 Q N -0.095 119.770 119.800 0.107 0.000 2.119 173 Q HA -0.217 4.271 4.340 0.248 0.000 0.201 173 Q C 2.165 178.215 176.000 0.083 0.000 0.972 173 Q CA 1.379 57.224 55.803 0.070 0.000 0.847 173 Q CB -0.149 28.609 28.738 0.033 0.000 0.903 173 Q HN 0.624 nan 8.270 nan 0.000 0.433 174 Q N -0.063 119.797 119.800 0.100 0.000 2.167 174 Q HA -0.039 4.450 4.340 0.248 0.000 0.202 174 Q C 1.473 177.525 176.000 0.087 0.000 0.970 174 Q CA 1.133 56.989 55.803 0.090 0.000 0.855 174 Q CB -0.021 28.784 28.738 0.111 0.000 0.911 174 Q HN 0.268 nan 8.270 nan 0.000 0.438 175 A N 0.971 123.862 122.820 0.118 0.000 2.276 175 A HA -0.013 4.456 4.320 0.248 0.000 0.212 175 A C 0.064 177.785 177.584 0.228 0.000 1.230 175 A CA 0.420 52.540 52.037 0.138 0.000 0.844 175 A CB -0.070 18.996 19.000 0.111 0.000 0.860 175 A HN 0.382 nan 8.150 nan 0.000 0.486 176 D N -1.481 119.009 120.400 0.151 0.000 2.723 176 D HA -0.214 4.575 4.640 0.248 0.000 0.236 176 D C 0.473 176.832 176.300 0.098 0.000 1.138 176 D CA 0.879 54.943 54.000 0.107 0.000 0.676 176 D CB -1.831 39.025 40.800 0.093 0.000 1.069 176 D HN 0.577 nan 8.370 nan 0.000 0.430 177 I N -0.488 120.142 120.570 0.099 0.000 2.194 177 I HA -0.301 4.018 4.170 0.248 0.000 0.246 177 I C 1.893 177.912 176.117 -0.163 0.000 1.093 177 I CA 1.686 62.936 61.300 -0.082 0.000 1.355 177 I CB -0.079 37.885 38.000 -0.059 0.000 1.046 177 I HN 0.156 nan 8.210 nan 0.000 0.413 178 S N 0.963 116.612 115.700 -0.084 0.000 2.447 178 S HA -0.066 4.553 4.470 0.248 0.000 0.233 178 S C 1.349 175.900 174.600 -0.083 0.000 1.006 178 S CA 1.014 59.161 58.200 -0.089 0.000 0.957 178 S CB -0.277 62.889 63.200 -0.055 0.000 0.773 178 S HN 0.565 nan 8.310 nan 0.000 0.507 179 N N 0.018 118.680 118.700 -0.063 0.000 2.205 179 N HA 0.220 5.109 4.740 0.248 0.000 0.201 179 N C 0.286 175.759 175.510 -0.063 0.000 1.128 179 N CA 0.196 53.215 53.050 -0.052 0.000 0.867 179 N CB 0.927 39.400 38.487 -0.023 0.000 0.996 179 N HN 0.180 nan 8.380 nan 0.000 0.503 180 S N -0.658 114.981 115.700 -0.101 0.000 2.687 180 S HA 0.484 5.103 4.470 0.248 0.000 0.247 180 S C 0.370 174.815 174.600 -0.258 0.000 1.050 180 S CA -0.381 57.767 58.200 -0.088 0.000 1.063 180 S CB 1.481 64.743 63.200 0.103 0.000 1.039 180 S HN 0.372 nan 8.310 nan 0.000 0.580 181 A N 0.232 122.816 122.820 -0.394 0.000 2.599 181 A HA 0.677 5.145 4.320 0.248 0.000 0.290 181 A C -0.272 177.100 177.584 -0.354 0.000 1.101 181 A CA -0.429 51.297 52.037 -0.519 0.000 0.674 181 A CB 0.393 18.718 19.000 -1.124 0.000 1.277 181 A HN 0.194 nan 8.150 nan 0.000 0.419 182 H N -0.538 118.227 119.070 -0.508 0.000 2.562 182 H HA 0.463 5.168 4.556 0.248 0.000 0.267 182 H C 0.865 175.958 175.328 -0.393 0.000 0.959 182 H CA 1.860 57.630 56.048 -0.464 0.000 1.204 182 H CB 0.426 29.813 29.762 -0.625 0.000 1.430 182 H HN 1.360 nan 8.280 nan 0.000 0.545 183 G N -0.283 108.263 108.800 -0.425 0.000 2.455 183 G HA2 0.153 4.262 3.960 0.248 0.000 0.223 183 G HA3 0.153 4.262 3.960 0.248 0.000 0.223 183 G C -1.244 173.660 174.900 0.006 0.000 1.226 183 G CA -0.296 44.683 45.100 -0.202 0.000 0.948 183 G HN 0.393 nan 8.290 nan 0.000 0.478 184 I N -2.089 118.600 120.570 0.198 0.000 3.002 184 I HA 0.932 5.250 4.170 0.248 0.000 0.310 184 I C -0.202 176.066 176.117 0.251 0.000 1.087 184 I CA -1.359 60.077 61.300 0.227 0.000 1.017 184 I CB 2.248 40.326 38.000 0.131 0.000 1.226 184 I HN 1.206 nan 8.210 nan 0.000 0.443 185 A N 2.355 125.305 122.820 0.217 0.000 2.355 185 A HA 0.840 5.309 4.320 0.248 0.000 0.317 185 A C -0.285 177.412 177.584 0.188 0.000 1.094 185 A CA -0.298 51.824 52.037 0.143 0.000 0.764 185 A CB 1.416 20.491 19.000 0.125 0.000 1.230 185 A HN 0.950 nan 8.150 nan 0.000 0.448 186 T N -0.985 113.688 114.554 0.199 0.000 2.901 186 T HA 0.574 5.072 4.350 0.248 0.000 0.293 186 T C 0.210 175.048 174.700 0.229 0.000 1.084 186 T CA -0.199 62.068 62.100 0.279 0.000 1.008 186 T CB 1.394 70.503 68.868 0.402 0.000 1.170 186 T HN 1.227 nan 8.240 nan 0.000 0.509 187 N N -0.395 118.462 118.700 0.262 0.000 2.800 187 N HA -0.149 4.740 4.740 0.248 0.000 0.250 187 N C -0.264 175.302 175.510 0.094 0.000 1.078 187 N CA 1.293 54.440 53.050 0.162 0.000 0.804 187 N CB -1.778 36.759 38.487 0.084 0.000 1.135 187 N HN 0.902 nan 8.380 nan 0.000 0.565 188 T N 0.483 115.127 114.554 0.151 0.000 2.829 188 T HA 0.219 4.718 4.350 0.248 0.000 0.293 188 T C 0.953 175.705 174.700 0.086 0.000 0.970 188 T CA 0.835 63.011 62.100 0.127 0.000 1.168 188 T CB 0.402 69.365 68.868 0.158 0.000 0.911 188 T HN 0.355 nan 8.240 nan 0.000 0.535 189 S N 1.524 117.228 115.700 0.007 0.000 3.270 189 S HA -0.178 4.441 4.470 0.248 0.000 0.293 189 S C 0.619 175.020 174.600 -0.333 0.000 1.278 189 S CA 1.007 59.130 58.200 -0.128 0.000 1.038 189 S CB -1.317 61.858 63.200 -0.041 0.000 1.218 189 S HN 0.857 nan 8.310 nan 0.000 0.659 190 N N -0.877 117.615 118.700 -0.348 0.000 2.823 190 N HA 0.583 5.472 4.740 0.248 0.000 0.324 190 N C -0.094 174.969 175.510 -0.745 0.000 1.336 190 N CA -0.342 52.421 53.050 -0.478 0.000 0.861 190 N CB 0.672 39.000 38.487 -0.266 0.000 1.157 190 N HN 0.200 nan 8.380 nan 0.000 0.585 191 Y N -0.768 119.393 120.300 -0.231 0.000 2.791 191 Y HA 0.325 5.023 4.550 0.247 0.000 0.263 191 Y C 0.033 175.734 175.900 -0.331 0.000 1.089 191 Y CA -0.533 57.405 58.100 -0.271 0.000 1.253 191 Y CB 0.555 38.853 38.460 -0.271 0.000 1.360 191 Y HN 0.044 nan 8.280 nan 0.000 0.569 192 R N 0.356 120.755 120.500 -0.168 0.000 2.643 192 R HA -0.016 4.473 4.340 0.248 0.000 0.270 192 R C -0.537 175.712 176.300 -0.084 0.000 1.061 192 R CA -0.445 55.575 56.100 -0.132 0.000 1.107 192 R CB 0.182 30.444 30.300 -0.064 0.000 0.999 192 R HN 0.279 nan 8.270 nan 0.000 0.460 193 W N 1.086 122.380 121.300 -0.010 0.000 2.293 193 W HA -0.082 4.716 4.660 0.231 0.000 0.342 193 W C 1.749 178.259 176.519 -0.016 0.000 1.274 193 W CA 0.280 57.616 57.345 -0.015 0.000 1.290 193 W CB 0.116 29.573 29.460 -0.005 0.000 1.176 193 W HN 0.571 nan 8.180 nan 0.000 0.570 194 T N 2.341 117.037 114.554 0.238 0.000 2.699 194 T HA -0.298 4.201 4.350 0.248 0.000 0.268 194 T C 1.973 176.757 174.700 0.140 0.000 1.036 194 T CA 1.989 64.133 62.100 0.073 0.000 1.147 194 T CB -0.382 68.409 68.868 -0.129 0.000 0.862 194 T HN 0.617 nan 8.240 nan 0.000 0.446 195 A N 1.833 124.747 122.820 0.156 0.000 1.908 195 A HA -0.173 4.296 4.320 0.248 0.000 0.218 195 A C 2.130 179.805 177.584 0.153 0.000 1.181 195 A CA 1.823 53.935 52.037 0.124 0.000 0.627 195 A CB -0.631 18.399 19.000 0.051 0.000 0.818 195 A HN 0.373 nan 8.150 nan 0.000 0.445 196 D N -0.333 120.181 120.400 0.190 0.000 2.144 196 D HA -0.111 4.677 4.640 0.248 0.000 0.199 196 D C 1.893 178.331 176.300 0.230 0.000 0.984 196 D CA 1.162 55.281 54.000 0.198 0.000 0.834 196 D CB -0.211 40.720 40.800 0.218 0.000 0.955 196 D HN 0.420 nan 8.370 nan 0.000 0.465 197 E N 0.428 120.766 120.200 0.230 0.000 2.107 197 E HA -0.061 4.437 4.350 0.248 0.000 0.191 197 E C 2.465 179.233 176.600 0.281 0.000 0.982 197 E CA 0.173 56.739 56.400 0.277 0.000 0.809 197 E CB -0.223 29.612 29.700 0.224 0.000 0.756 197 E HN 0.142 nan 8.360 nan 0.000 0.459 198 V N 1.760 121.816 119.914 0.236 0.000 2.343 198 V HA -0.263 4.006 4.120 0.248 0.000 0.247 198 V C 2.454 178.650 176.094 0.170 0.000 1.051 198 V CA 1.828 64.256 62.300 0.214 0.000 1.036 198 V CB -0.872 31.081 31.823 0.218 0.000 0.654 198 V HN 0.236 nan 8.190 nan 0.000 0.451 199 A N -0.679 122.245 122.820 0.173 0.000 1.877 199 A HA -0.290 4.179 4.320 0.248 0.000 0.216 199 A C 2.189 179.873 177.584 0.167 0.000 1.186 199 A CA 2.245 54.371 52.037 0.149 0.000 0.620 199 A CB -0.850 18.236 19.000 0.145 0.000 0.822 199 A HN 0.647 nan 8.150 nan 0.000 0.443 200 Y N 0.695 121.061 120.300 0.109 0.000 2.145 200 Y HA -0.096 4.597 4.550 0.238 0.000 0.286 200 Y C 2.619 178.579 175.900 0.100 0.000 1.145 200 Y CA 1.322 59.488 58.100 0.110 0.000 1.148 200 Y CB -0.663 37.883 38.460 0.143 0.000 0.981 200 Y HN 0.297 nan 8.280 nan 0.000 0.507 201 A N 0.360 123.169 122.820 -0.018 0.000 1.898 201 A HA -0.168 4.301 4.320 0.248 0.000 0.216 201 A C 2.222 179.748 177.584 -0.096 0.000 1.181 201 A CA 1.885 53.860 52.037 -0.103 0.000 0.620 201 A CB -0.568 18.474 19.000 0.069 0.000 0.819 201 A HN 0.518 nan 8.150 nan 0.000 0.442 202 K N -0.281 120.108 120.400 -0.018 0.000 2.148 202 K HA -0.010 4.459 4.320 0.248 0.000 0.204 202 K C 2.213 178.787 176.600 -0.044 0.000 1.050 202 K CA 0.980 57.258 56.287 -0.015 0.000 0.942 202 K CB -0.263 32.251 32.500 0.024 0.000 0.724 202 K HN 0.450 nan 8.250 nan 0.000 0.446 203 A N 0.832 123.616 122.820 -0.060 0.000 1.898 203 A HA -0.095 4.373 4.320 0.248 0.000 0.216 203 A C 2.319 179.834 177.584 -0.114 0.000 1.181 203 A CA 1.192 53.191 52.037 -0.062 0.000 0.620 203 A CB -0.491 18.497 19.000 -0.020 0.000 0.819 203 A HN 0.054 nan 8.150 nan 0.000 0.442 204 V N 0.185 119.967 119.914 -0.220 0.000 2.307 204 V HA -0.236 4.033 4.120 0.248 0.000 0.245 204 V C 2.552 178.574 176.094 -0.122 0.000 1.045 204 V CA 1.867 64.039 62.300 -0.213 0.000 1.024 204 V CB -0.773 30.844 31.823 -0.343 0.000 0.651 204 V HN 0.559 nan 8.190 nan 0.000 0.449 205 L N -0.285 120.874 121.223 -0.106 0.000 2.083 205 L HA -0.154 4.334 4.340 0.248 0.000 0.209 205 L C 2.627 179.462 176.870 -0.059 0.000 1.083 205 L CA 1.570 56.367 54.840 -0.072 0.000 0.752 205 L CB -0.593 41.430 42.059 -0.060 0.000 0.899 205 L HN 0.306 nan 8.230 nan 0.000 0.433 206 S N -0.117 115.551 115.700 -0.053 0.000 2.368 206 S HA -0.131 4.488 4.470 0.248 0.000 0.224 206 S C 2.142 176.717 174.600 -0.040 0.000 1.029 206 S CA 1.202 59.378 58.200 -0.039 0.000 0.988 206 S CB -0.216 62.967 63.200 -0.029 0.000 0.838 206 S HN 0.498 nan 8.310 nan 0.000 0.462 207 A N 0.898 123.689 122.820 -0.049 0.000 2.015 207 A HA 0.070 4.539 4.320 0.248 0.000 0.219 207 A C 1.975 179.531 177.584 -0.046 0.000 1.163 207 A CA 0.821 52.829 52.037 -0.048 0.000 0.646 207 A CB -0.547 18.418 19.000 -0.059 0.000 0.806 207 A HN 0.495 nan 8.150 nan 0.000 0.448 208 I N -1.335 119.206 120.570 -0.048 0.000 2.333 208 I HA 0.013 4.332 4.170 0.248 0.000 0.246 208 I C 1.928 178.023 176.117 -0.037 0.000 1.106 208 I CA 1.158 62.434 61.300 -0.039 0.000 1.411 208 I CB -0.235 37.740 38.000 -0.041 0.000 1.082 208 I HN 0.474 nan 8.210 nan 0.000 0.420 209 G N 1.357 110.133 108.800 -0.040 0.000 2.141 209 G HA2 -0.264 3.845 3.960 0.248 0.000 0.242 209 G HA3 -0.264 3.845 3.960 0.248 0.000 0.242 209 G C 0.101 174.979 174.900 -0.037 0.000 0.982 209 G CA 0.063 45.142 45.100 -0.035 0.000 0.662 209 G HN 0.359 nan 8.290 nan 0.000 0.527 210 N N 0.903 119.575 118.700 -0.046 0.000 2.439 210 N HA 0.430 5.319 4.740 0.248 0.000 0.249 210 N C -0.656 174.820 175.510 -0.058 0.000 1.003 210 N CA -2.052 50.967 53.050 -0.052 0.000 0.942 210 N CB 1.792 40.240 38.487 -0.064 0.000 1.115 210 N HN 0.092 nan 8.380 nan 0.000 0.505 211 P HA -0.061 nan 4.420 nan 0.000 0.233 211 P C 0.921 178.189 177.300 -0.055 0.000 1.167 211 P CA 0.686 63.760 63.100 -0.044 0.000 0.770 211 P CB 0.242 31.924 31.700 -0.030 0.000 0.837 212 S N -0.809 114.851 115.700 -0.066 0.000 2.461 212 S HA 0.005 4.623 4.470 0.248 0.000 0.228 212 S C 1.069 175.569 174.600 -0.166 0.000 1.005 212 S CA -0.026 58.127 58.200 -0.079 0.000 0.942 212 S CB -1.153 62.013 63.200 -0.057 0.000 0.776 212 S HN 0.035 nan 8.310 nan 0.000 0.514 213 L N 2.139 123.253 121.223 -0.182 0.000 2.439 213 L HA 0.398 4.887 4.340 0.248 0.000 0.269 213 L C 0.835 177.558 176.870 -0.246 0.000 1.179 213 L CA -0.325 54.352 54.840 -0.273 0.000 0.828 213 L CB 0.318 42.264 42.059 -0.189 0.000 1.106 213 L HN 0.235 nan 8.230 nan 0.000 0.467 214 R N 1.311 121.629 120.500 -0.303 0.000 2.905 214 R HA 0.830 5.319 4.340 0.248 0.000 0.260 214 R C -1.139 175.187 176.300 0.044 0.000 1.086 214 R CA -0.963 55.070 56.100 -0.112 0.000 0.978 214 R CB 1.942 32.191 30.300 -0.085 0.000 1.215 214 R HN 0.664 nan 8.270 nan 0.000 0.480 215 A N 0.611 123.478 122.820 0.078 0.000 2.374 215 A HA 0.681 5.150 4.320 0.248 0.000 0.317 215 A C -0.480 177.112 177.584 0.014 0.000 1.094 215 A CA -0.695 51.394 52.037 0.086 0.000 0.765 215 A CB 1.480 20.522 19.000 0.070 0.000 1.268 215 A HN 0.452 nan 8.150 nan 0.000 0.438 216 V N -0.359 119.496 119.914 -0.099 0.000 2.715 216 V HA 0.847 5.115 4.120 0.248 0.000 0.310 216 V C -0.547 175.576 176.094 0.048 0.000 1.054 216 V CA -0.735 61.496 62.300 -0.114 0.000 0.928 216 V CB 1.327 32.919 31.823 -0.385 0.000 1.007 216 V HN 0.696 nan 8.190 nan 0.000 0.437 217 I N 2.259 122.930 120.570 0.168 0.000 2.465 217 I HA 0.406 4.725 4.170 0.248 0.000 0.291 217 I C -0.910 175.324 176.117 0.196 0.000 1.014 217 I CA -0.415 61.019 61.300 0.222 0.000 1.093 217 I CB 2.022 40.221 38.000 0.332 0.000 1.267 217 I HN 0.691 nan 8.210 nan 0.000 0.431 218 D N 4.375 124.851 120.400 0.128 0.000 2.338 218 D HA 0.096 4.885 4.640 0.248 0.000 0.255 218 D C 0.763 177.085 176.300 0.037 0.000 1.237 218 D CA 0.028 54.082 54.000 0.090 0.000 0.883 218 D CB 0.960 41.790 40.800 0.051 0.000 1.087 218 D HN 0.631 nan 8.370 nan 0.000 0.485 219 T N -0.430 114.178 114.554 0.090 0.000 3.214 219 T HA 0.044 4.543 4.350 0.248 0.000 0.264 219 T C 1.631 176.266 174.700 -0.108 0.000 1.012 219 T CA 0.086 62.200 62.100 0.023 0.000 0.901 219 T CB -0.168 68.744 68.868 0.073 0.000 1.070 219 T HN 0.213 nan 8.240 nan 0.000 0.561 220 S N 2.673 118.154 115.700 -0.364 0.000 2.370 220 S HA -0.113 4.506 4.470 0.248 0.000 0.226 220 S C 1.600 175.727 174.600 -0.788 0.000 1.033 220 S CA 0.490 58.071 58.200 -1.032 0.000 1.011 220 S CB -0.344 62.453 63.200 -0.673 0.000 0.852 220 S HN 0.617 nan 8.310 nan 0.000 0.457 221 R N 1.088 121.316 120.500 -0.455 0.000 2.582 221 R HA 0.224 4.713 4.340 0.248 0.000 0.453 221 R C -0.251 175.952 176.300 -0.162 0.000 0.969 221 R CA 0.202 56.122 56.100 -0.300 0.000 1.113 221 R CB 0.214 30.354 30.300 -0.267 0.000 1.507 221 R HN 0.561 nan 8.270 nan 0.000 0.587 222 N N -0.575 118.005 118.700 -0.200 0.000 2.275 222 N HA 0.014 4.903 4.740 0.248 0.000 0.236 222 N C 1.064 176.421 175.510 -0.255 0.000 1.154 222 N CA 0.030 52.944 53.050 -0.227 0.000 0.866 222 N CB 0.576 38.938 38.487 -0.208 0.000 1.093 222 N HN 0.153 nan 8.380 nan 0.000 0.515 223 G N 0.751 109.456 108.800 -0.159 0.000 2.470 223 G HA2 -0.213 3.896 3.960 0.248 0.000 0.220 223 G HA3 -0.213 3.896 3.960 0.248 0.000 0.220 223 G C 1.008 175.848 174.900 -0.100 0.000 1.121 223 G CA 0.331 45.394 45.100 -0.062 0.000 0.766 223 G HN 0.333 nan 8.290 nan 0.000 0.553 224 N N 0.365 118.881 118.700 -0.307 0.000 2.204 224 N HA 0.275 5.164 4.740 0.248 0.000 0.219 224 N C 1.217 176.121 175.510 -1.009 0.000 1.151 224 N CA 0.589 53.413 53.050 -0.375 0.000 0.867 224 N CB 0.830 39.209 38.487 -0.180 0.000 1.043 224 N HN 0.418 nan 8.380 nan 0.000 0.516 225 G N 1.742 109.550 108.800 -1.653 0.000 2.692 225 G HA2 -0.246 3.863 3.960 0.248 0.000 0.248 225 G HA3 -0.246 3.863 3.960 0.248 0.000 0.248 225 G C -2.806 171.648 174.900 -0.744 0.000 1.340 225 G CA -0.710 43.311 45.100 -1.799 0.000 0.896 225 G HN 0.162 nan 8.290 nan 0.000 0.570 226 P HA 0.549 nan 4.420 nan 0.000 0.281 226 P C -0.570 176.570 177.300 -0.266 0.000 1.264 226 P CA 0.372 63.297 63.100 -0.292 0.000 0.824 226 P CB 1.502 33.090 31.700 -0.187 0.000 1.092 227 A N 1.476 124.120 122.820 -0.294 0.000 2.736 227 A HA 0.596 5.065 4.320 0.248 0.000 0.335 227 A C 1.113 178.588 177.584 -0.182 0.000 1.446 227 A CA 0.237 52.130 52.037 -0.240 0.000 1.028 227 A CB -1.306 17.510 19.000 -0.306 0.000 1.154 227 A HN 0.800 nan 8.150 nan 0.000 0.507 228 G N 2.894 111.623 108.800 -0.119 0.000 2.629 228 G HA2 -0.441 3.667 3.960 0.248 0.000 0.313 228 G HA3 -0.441 3.667 3.960 0.248 0.000 0.313 228 G C 0.629 175.478 174.900 -0.085 0.000 1.217 228 G CA 1.028 46.077 45.100 -0.084 0.000 0.994 228 G HN 1.610 nan 8.290 nan 0.000 0.549 229 N N 0.374 119.025 118.700 -0.082 0.000 2.235 229 N HA 0.294 5.183 4.740 0.248 0.000 0.231 229 N C -0.039 175.436 175.510 -0.058 0.000 1.177 229 N CA 0.150 53.163 53.050 -0.061 0.000 0.874 229 N CB 0.493 38.953 38.487 -0.045 0.000 1.097 229 N HN 0.639 nan 8.380 nan 0.000 0.518 230 E N 1.531 121.649 120.200 -0.137 0.000 2.220 230 E HA -0.045 4.454 4.350 0.248 0.000 0.272 230 E C 0.126 176.615 176.600 -0.186 0.000 1.099 230 E CA -0.419 55.844 56.400 -0.228 0.000 0.907 230 E CB 0.244 29.769 29.700 -0.292 0.000 1.022 230 E HN 0.594 nan 8.360 nan 0.000 0.428 231 W N 2.551 123.794 121.300 -0.096 0.000 2.996 231 W HA 0.179 4.986 4.660 0.246 0.000 0.270 231 W C 0.269 176.827 176.519 0.065 0.000 1.280 231 W CA -0.387 56.975 57.345 0.029 0.000 1.549 231 W CB -0.075 29.383 29.460 -0.003 0.000 1.079 231 W HN 0.295 nan 8.180 nan 0.000 0.629 232 c N 5.269 123.438 118.600 -0.717 0.000 2.206 232 c HA 0.237 4.956 4.570 0.248 0.000 0.324 232 c C 0.463 174.315 174.090 -0.396 0.000 1.120 232 c CA -0.488 55.396 56.329 -0.743 0.000 1.546 232 c CB -1.632 39.982 42.510 -1.494 0.000 2.023 232 c HN 0.279 nan 8.230 nan 0.000 0.448 233 D N 4.464 124.754 120.400 -0.183 0.000 2.689 233 D HA -0.123 4.666 4.640 0.248 0.000 0.237 233 D C -1.804 174.339 176.300 -0.262 0.000 1.148 233 D CA 0.718 54.612 54.000 -0.177 0.000 0.656 233 D CB -0.707 39.992 40.800 -0.168 0.000 1.050 233 D HN 0.573 nan 8.370 nan 0.000 0.426 234 P HA 0.065 nan 4.420 nan 0.000 0.268 234 P C 0.340 177.442 177.300 -0.330 0.000 1.205 234 P CA -0.059 62.799 63.100 -0.402 0.000 0.771 234 P CB 0.862 32.207 31.700 -0.591 0.000 0.858 235 S N 0.415 115.962 115.700 -0.254 0.000 2.645 235 S HA 0.515 5.134 4.470 0.248 0.000 0.266 235 S C 1.208 175.686 174.600 -0.203 0.000 1.258 235 S CA 0.104 58.183 58.200 -0.202 0.000 0.990 235 S CB 0.246 63.352 63.200 -0.157 0.000 0.967 235 S HN 0.922 nan 8.310 nan 0.000 0.556 236 G N 0.390 109.093 108.800 -0.162 0.000 2.155 236 G HA2 -0.212 3.897 3.960 0.248 0.000 0.257 236 G HA3 -0.212 3.897 3.960 0.248 0.000 0.257 236 G C 0.149 174.953 174.900 -0.160 0.000 0.983 236 G CA 0.064 45.078 45.100 -0.143 0.000 0.676 236 G HN 0.680 nan 8.290 nan 0.000 0.528 237 R N 0.046 120.436 120.500 -0.185 0.000 2.583 237 R HA 0.815 5.304 4.340 0.248 0.000 0.268 237 R C 0.394 176.614 176.300 -0.132 0.000 1.101 237 R CA 0.249 56.244 56.100 -0.175 0.000 1.180 237 R CB 0.717 30.921 30.300 -0.161 0.000 1.128 237 R HN 0.928 nan 8.270 nan 0.000 0.568 238 A N 1.372 124.118 122.820 -0.124 0.000 2.414 238 A HA 0.530 4.999 4.320 0.248 0.000 0.306 238 A C 0.184 177.700 177.584 -0.113 0.000 1.054 238 A CA -0.979 50.996 52.037 -0.103 0.000 0.724 238 A CB 0.771 19.728 19.000 -0.070 0.000 1.267 238 A HN 0.772 nan 8.150 nan 0.000 0.418 239 I N 0.555 121.059 120.570 -0.111 0.000 2.872 239 I HA 0.504 4.823 4.170 0.248 0.000 0.291 239 I C 0.596 176.702 176.117 -0.018 0.000 1.216 239 I CA 0.159 61.368 61.300 -0.150 0.000 1.424 239 I CB 0.351 38.294 38.000 -0.095 0.000 1.351 239 I HN 0.574 nan 8.210 nan 0.000 0.592 240 G N 3.397 112.195 108.800 -0.003 0.000 2.795 240 G HA2 0.414 4.523 3.960 0.248 0.000 0.267 240 G HA3 0.414 4.523 3.960 0.248 0.000 0.267 240 G C -0.548 174.562 174.900 0.351 0.000 1.362 240 G CA -0.728 44.438 45.100 0.110 0.000 1.048 240 G HN 0.731 nan 8.290 nan 0.000 0.547 241 T N 2.949 117.644 114.554 0.236 0.000 2.822 241 T HA 0.241 4.740 4.350 0.248 0.000 0.288 241 T C -2.154 172.738 174.700 0.319 0.000 0.991 241 T CA -0.071 62.169 62.100 0.233 0.000 1.176 241 T CB 0.792 69.742 68.868 0.137 0.000 0.951 241 T HN 0.137 nan 8.240 nan 0.000 0.526 242 P HA 0.103 nan 4.420 nan 0.000 0.269 242 P C -0.194 176.942 177.300 -0.274 0.000 1.209 242 P CA -0.300 62.504 63.100 -0.493 0.000 0.776 242 P CB 0.353 31.779 31.700 -0.457 0.000 0.876 243 S N 1.075 116.506 115.700 -0.449 0.000 2.784 243 S HA 0.170 4.789 4.470 0.248 0.000 0.322 243 S C 0.465 175.092 174.600 0.046 0.000 1.234 243 S CA 0.639 58.744 58.200 -0.158 0.000 1.064 243 S CB -0.815 62.234 63.200 -0.251 0.000 0.787 243 S HN 0.637 nan 8.310 nan 0.000 0.506 244 T N 0.673 115.317 114.554 0.151 0.000 2.885 244 T HA 0.416 4.915 4.350 0.248 0.000 0.322 244 T C 0.955 175.772 174.700 0.193 0.000 1.387 244 T CA -0.173 62.051 62.100 0.206 0.000 1.041 244 T CB 1.241 70.200 68.868 0.151 0.000 1.287 244 T HN 0.573 nan 8.240 nan 0.000 0.491 245 T N 0.372 115.026 114.554 0.166 0.000 3.081 245 T HA 0.162 4.661 4.350 0.248 0.000 0.255 245 T C 0.799 175.487 174.700 -0.021 0.000 1.113 245 T CA 0.162 62.313 62.100 0.085 0.000 1.082 245 T CB -0.165 68.740 68.868 0.062 0.000 0.939 245 T HN 0.423 nan 8.240 nan 0.000 0.506 246 N N 2.827 121.520 118.700 -0.012 0.000 2.807 246 N HA 0.112 5.001 4.740 0.248 0.000 0.259 246 N C 1.035 176.496 175.510 -0.081 0.000 1.149 246 N CA 0.240 53.280 53.050 -0.017 0.000 1.042 246 N CB 0.883 39.393 38.487 0.039 0.000 1.367 246 N HN 0.578 nan 8.380 nan 0.000 0.516 247 T N -1.525 112.890 114.554 -0.230 0.000 3.014 247 T HA 0.197 4.696 4.350 0.248 0.000 0.250 247 T C 1.265 175.928 174.700 -0.063 0.000 1.060 247 T CA 0.505 62.331 62.100 -0.456 0.000 1.040 247 T CB 0.063 68.493 68.868 -0.729 0.000 0.971 247 T HN 0.362 nan 8.240 nan 0.000 0.497 248 G N 1.100 109.891 108.800 -0.015 0.000 2.148 248 G HA2 -0.201 3.908 3.960 0.248 0.000 0.254 248 G HA3 -0.201 3.908 3.960 0.248 0.000 0.254 248 G C -0.302 174.617 174.900 0.033 0.000 0.981 248 G CA 0.294 45.416 45.100 0.036 0.000 0.670 248 G HN 0.737 nan 8.290 nan 0.000 0.528 249 D N -0.687 119.716 120.400 0.004 0.000 2.890 249 D HA 0.360 5.149 4.640 0.248 0.000 0.233 249 D C -1.673 174.628 176.300 0.001 0.000 1.306 249 D CA -1.230 52.780 54.000 0.017 0.000 0.929 249 D CB 2.112 42.937 40.800 0.043 0.000 1.512 249 D HN -0.023 nan 8.370 nan 0.000 0.568 250 P HA -0.032 nan 4.420 nan 0.000 0.225 250 P C 1.360 178.667 177.300 0.011 0.000 1.148 250 P CA 0.659 63.765 63.100 0.011 0.000 0.779 250 P CB 0.334 32.041 31.700 0.012 0.000 0.780 251 M N -1.226 118.379 119.600 0.009 0.000 2.509 251 M HA 0.088 4.717 4.480 0.248 0.000 0.250 251 M C 0.304 176.612 176.300 0.013 0.000 1.132 251 M CA 0.518 55.821 55.300 0.005 0.000 1.080 251 M CB 0.208 32.809 32.600 0.003 0.000 1.408 251 M HN -0.216 nan 8.290 nan 0.000 0.484 252 I N 0.904 121.478 120.570 0.007 0.000 2.337 252 I HA 0.109 4.428 4.170 0.248 0.000 0.285 252 I C 0.370 176.471 176.117 -0.028 0.000 1.041 252 I CA -0.146 61.149 61.300 -0.008 0.000 1.199 252 I CB 0.387 38.368 38.000 -0.031 0.000 1.370 252 I HN -0.001 nan 8.210 nan 0.000 0.470 253 D N 4.983 125.412 120.400 0.048 0.000 2.123 253 D HA 0.001 4.790 4.640 0.248 0.000 0.196 253 D C 0.789 177.151 176.300 0.104 0.000 0.992 253 D CA 1.300 55.381 54.000 0.135 0.000 0.833 253 D CB 0.596 41.560 40.800 0.275 0.000 0.954 253 D HN 0.703 nan 8.370 nan 0.000 0.455 254 A N -1.256 121.566 122.820 0.003 0.000 2.597 254 A HA 0.482 4.950 4.320 0.248 0.000 0.292 254 A C -1.648 175.898 177.584 -0.063 0.000 1.057 254 A CA -0.724 51.290 52.037 -0.037 0.000 0.674 254 A CB 0.533 19.611 19.000 0.130 0.000 1.278 254 A HN -0.096 nan 8.150 nan 0.000 0.416 255 F N 0.952 120.945 119.950 0.071 0.000 2.410 255 F HA 0.686 5.254 4.527 0.068 0.000 0.349 255 F C 0.154 175.964 175.800 0.016 0.000 1.117 255 F CA -0.872 57.169 58.000 0.068 0.000 1.104 255 F CB 1.128 40.191 39.000 0.105 0.000 1.122 255 F HN 0.384 nan 8.300 nan 0.000 0.483 256 L N 1.901 123.247 121.223 0.206 0.000 2.370 256 L HA 0.423 4.912 4.340 0.248 0.000 0.266 256 L C -1.155 175.899 176.870 0.305 0.000 1.002 256 L CA -0.912 53.974 54.840 0.076 0.000 0.818 256 L CB 2.062 44.081 42.059 -0.066 0.000 1.325 256 L HN 0.475 nan 8.230 nan 0.000 0.418 257 W N 3.472 124.756 121.300 -0.028 0.000 2.365 257 W HA 0.370 5.171 4.660 0.236 0.000 0.371 257 W C 0.799 177.345 176.519 0.045 0.000 1.006 257 W CA -0.763 56.590 57.345 0.013 0.000 1.528 257 W CB -0.143 29.329 29.460 0.020 0.000 1.497 257 W HN 0.446 nan 8.180 nan 0.000 0.367 258 I N 1.442 122.149 120.570 0.230 0.000 2.188 258 I HA -0.146 4.173 4.170 0.248 0.000 0.237 258 I C 1.604 177.983 176.117 0.435 0.000 1.073 258 I CA 0.628 62.062 61.300 0.223 0.000 1.359 258 I CB -0.411 37.667 38.000 0.129 0.000 1.083 258 I HN -0.122 nan 8.210 nan 0.000 0.412 259 K N 1.758 122.370 120.400 0.354 0.000 2.380 259 K HA 0.165 4.634 4.320 0.248 0.000 0.267 259 K C -0.928 175.723 176.600 0.085 0.000 0.990 259 K CA 0.229 56.646 56.287 0.216 0.000 0.946 259 K CB 0.422 32.914 32.500 -0.012 0.000 0.937 259 K HN 0.013 nan 8.250 nan 0.000 0.491 260 L N 6.369 127.592 121.223 -0.001 0.000 2.262 260 L HA 0.385 4.873 4.340 0.248 0.000 0.288 260 L C -2.164 174.670 176.870 -0.059 0.000 1.035 260 L CA -1.903 52.952 54.840 0.026 0.000 0.820 260 L CB 1.341 43.435 42.059 0.057 0.000 1.204 260 L HN 0.636 nan 8.230 nan 0.000 0.424 261 P HA 0.147 nan 4.420 nan 0.000 0.265 261 P C 0.940 178.245 177.300 0.009 0.000 1.193 261 P CA 0.717 63.707 63.100 -0.182 0.000 0.765 261 P CB 0.932 32.405 31.700 -0.377 0.000 0.823 262 G N 2.031 110.782 108.800 -0.081 0.000 2.317 262 G HA2 -0.220 3.889 3.960 0.248 0.000 0.227 262 G HA3 -0.220 3.889 3.960 0.248 0.000 0.227 262 G C -0.014 174.780 174.900 -0.177 0.000 1.042 262 G CA -0.379 44.601 45.100 -0.201 0.000 0.623 262 G HN 0.560 nan 8.290 nan 0.000 0.509 263 E N 1.667 121.869 120.200 0.003 0.000 2.290 263 E HA 0.532 5.031 4.350 0.248 0.000 0.277 263 E C 0.778 177.316 176.600 -0.104 0.000 1.035 263 E CA 0.107 56.491 56.400 -0.027 0.000 0.873 263 E CB 1.213 30.889 29.700 -0.040 0.000 1.029 263 E HN 0.689 nan 8.360 nan 0.000 0.419 264 A N 3.217 125.976 122.820 -0.101 0.000 2.366 264 A HA 0.018 4.487 4.320 0.248 0.000 0.249 264 A C 0.417 177.957 177.584 -0.073 0.000 1.084 264 A CA -0.312 51.668 52.037 -0.094 0.000 0.794 264 A CB 0.336 19.283 19.000 -0.088 0.000 1.034 264 A HN 0.636 nan 8.150 nan 0.000 0.491 265 D N -0.020 120.360 120.400 -0.035 0.000 2.346 265 D HA 0.246 5.035 4.640 0.248 0.000 0.206 265 D C 1.228 177.573 176.300 0.076 0.000 1.001 265 D CA 1.497 55.524 54.000 0.044 0.000 0.871 265 D CB 0.606 41.486 40.800 0.134 0.000 0.943 265 D HN 1.025 nan 8.370 nan 0.000 0.518 266 G N -0.510 108.290 108.800 0.001 0.000 2.273 266 G HA2 -0.207 3.902 3.960 0.248 0.000 0.162 266 G HA3 -0.207 3.902 3.960 0.248 0.000 0.162 266 G C 1.083 175.954 174.900 -0.048 0.000 1.006 266 G CA 0.144 45.249 45.100 0.008 0.000 0.704 266 G HN 0.352 nan 8.290 nan 0.000 0.487 267 c N 0.190 118.728 118.600 -0.104 0.000 2.628 267 c HA 0.368 5.087 4.570 0.248 0.000 0.393 267 c C 2.507 176.529 174.090 -0.114 0.000 1.328 267 c CA 0.997 57.244 56.329 -0.136 0.000 2.079 267 c CB -0.676 41.700 42.510 -0.222 0.000 2.663 267 c HN 0.661 nan 8.230 nan 0.000 0.557 268 I N -0.621 119.881 120.570 -0.113 0.000 3.427 268 I HA 0.485 4.804 4.170 0.248 0.000 0.288 268 I C 0.666 176.734 176.117 -0.083 0.000 1.249 268 I CA 0.698 61.936 61.300 -0.103 0.000 1.421 268 I CB -0.147 37.782 38.000 -0.120 0.000 1.086 268 I HN 0.200 nan 8.210 nan 0.000 0.448 269 A N 0.591 123.369 122.820 -0.071 0.000 2.540 269 A HA 0.638 5.107 4.320 0.248 0.000 0.291 269 A C -0.106 177.458 177.584 -0.034 0.000 1.083 269 A CA -0.149 51.858 52.037 -0.050 0.000 0.650 269 A CB -0.106 18.860 19.000 -0.058 0.000 1.292 269 A HN 0.240 nan 8.150 nan 0.000 0.435 270 G N 0.175 108.966 108.800 -0.015 0.000 2.414 270 G HA2 0.596 4.705 3.960 0.248 0.000 0.236 270 G HA3 0.596 4.705 3.960 0.248 0.000 0.236 270 G C 0.613 175.508 174.900 -0.007 0.000 1.293 270 G CA 0.500 45.600 45.100 0.001 0.000 0.869 270 G HN 2.018 nan 8.290 nan 0.000 0.556 271 A N 1.144 123.965 122.820 0.001 0.000 2.567 271 A HA 0.512 4.981 4.320 0.248 0.000 0.240 271 A C 1.750 179.305 177.584 -0.048 0.000 1.053 271 A CA 1.292 53.315 52.037 -0.023 0.000 0.755 271 A CB -0.266 18.733 19.000 -0.002 0.000 0.978 271 A HN 2.641 nan 8.150 nan 0.000 0.507 272 G N 0.798 109.542 108.800 -0.094 0.000 2.217 272 G HA2 -0.211 3.898 3.960 0.248 0.000 0.246 272 G HA3 -0.211 3.898 3.960 0.248 0.000 0.246 272 G C 0.259 175.149 174.900 -0.017 0.000 0.990 272 G CA 0.344 45.387 45.100 -0.095 0.000 0.627 272 G HN 0.883 nan 8.290 nan 0.000 0.522 273 Q N -0.098 119.700 119.800 -0.004 0.000 2.313 273 Q HA 0.450 4.938 4.340 0.248 0.000 0.266 273 Q C -0.189 175.835 176.000 0.040 0.000 0.989 273 Q CA -0.516 55.308 55.803 0.034 0.000 0.890 273 Q CB 0.891 29.637 28.738 0.014 0.000 1.200 273 Q HN 0.353 nan 8.270 nan 0.000 0.396 274 F N 3.019 122.938 119.950 -0.052 0.000 2.472 274 F HA 0.174 4.849 4.527 0.246 0.000 0.364 274 F C -0.352 175.364 175.800 -0.139 0.000 1.090 274 F CA -0.486 57.456 58.000 -0.095 0.000 1.188 274 F CB 0.642 39.601 39.000 -0.068 0.000 1.105 274 F HN 0.159 nan 8.300 nan 0.000 0.536 275 V N 9.958 129.374 119.914 -0.830 0.000 2.304 275 V HA 0.208 4.477 4.120 0.248 0.000 0.278 275 V C -1.527 173.984 176.094 -0.972 0.000 1.018 275 V CA -1.193 60.720 62.300 -0.646 0.000 0.814 275 V CB 1.084 32.678 31.823 -0.381 0.000 1.021 275 V HN 0.669 nan 8.190 nan 0.000 0.440 276 P HA -0.208 nan 4.420 nan 0.000 0.216 276 P C 1.408 178.403 177.300 -0.507 0.000 1.150 276 P CA 1.118 63.620 63.100 -0.997 0.000 0.837 276 P CB 0.624 31.690 31.700 -1.057 0.000 0.786 277 Q N 0.509 120.115 119.800 -0.324 0.000 2.119 277 Q HA -0.051 4.438 4.340 0.248 0.000 0.201 277 Q C 2.213 178.134 176.000 -0.132 0.000 0.972 277 Q CA 1.908 57.620 55.803 -0.151 0.000 0.847 277 Q CB -1.257 27.416 28.738 -0.109 0.000 0.903 277 Q HN 0.157 nan 8.270 nan 0.000 0.433 278 A N 0.122 122.805 122.820 -0.229 0.000 1.930 278 A HA -0.007 4.461 4.320 0.248 0.000 0.217 278 A C 2.249 179.708 177.584 -0.209 0.000 1.175 278 A CA 1.705 53.617 52.037 -0.208 0.000 0.627 278 A CB -1.060 17.797 19.000 -0.239 0.000 0.815 278 A HN 0.492 nan 8.150 nan 0.000 0.443 279 A N -1.312 121.327 122.820 -0.302 0.000 1.855 279 A HA -0.100 4.369 4.320 0.248 0.000 0.215 279 A C 2.153 179.695 177.584 -0.071 0.000 1.191 279 A CA 1.655 53.565 52.037 -0.211 0.000 0.613 279 A CB -0.935 17.889 19.000 -0.293 0.000 0.829 279 A HN 0.691 nan 8.150 nan 0.000 0.442 280 Y N 0.966 121.168 120.300 -0.163 0.000 2.128 280 Y HA -0.243 4.457 4.550 0.250 0.000 0.284 280 Y C 2.284 178.145 175.900 -0.065 0.000 1.154 280 Y CA 2.343 60.394 58.100 -0.082 0.000 1.149 280 Y CB -0.402 38.009 38.460 -0.081 0.000 0.976 280 Y HN 0.500 nan 8.280 nan 0.000 0.505 281 E N -0.453 119.693 120.200 -0.090 0.000 2.085 281 E HA -0.269 4.230 4.350 0.248 0.000 0.194 281 E C 2.298 178.793 176.600 -0.176 0.000 0.994 281 E CA 1.606 57.916 56.400 -0.149 0.000 0.801 281 E CB -0.278 29.378 29.700 -0.073 0.000 0.743 281 E HN 0.537 nan 8.360 nan 0.000 0.453 282 M N 0.137 119.648 119.600 -0.149 0.000 2.159 282 M HA -0.162 4.467 4.480 0.248 0.000 0.263 282 M C 2.336 178.562 176.300 -0.123 0.000 1.063 282 M CA 1.384 56.603 55.300 -0.135 0.000 1.110 282 M CB -0.056 32.462 32.600 -0.136 0.000 1.374 282 M HN 0.157 nan 8.290 nan 0.000 0.411 283 A N 0.630 123.372 122.820 -0.131 0.000 1.898 283 A HA -0.141 4.328 4.320 0.248 0.000 0.216 283 A C 1.929 179.431 177.584 -0.136 0.000 1.181 283 A CA 1.662 53.645 52.037 -0.090 0.000 0.620 283 A CB -0.961 18.006 19.000 -0.056 0.000 0.819 283 A HN 0.712 nan 8.150 nan 0.000 0.442 284 I N -3.682 116.728 120.570 -0.268 0.000 3.059 284 I HA 0.212 4.531 4.170 0.248 0.000 0.270 284 I C 2.129 178.162 176.117 -0.139 0.000 1.238 284 I CA 0.998 62.153 61.300 -0.242 0.000 1.478 284 I CB -0.184 37.574 38.000 -0.404 0.000 1.097 284 I HN 0.134 nan 8.210 nan 0.000 0.455 285 A N 1.743 124.486 122.820 -0.128 0.000 2.066 285 A HA 0.352 4.821 4.320 0.248 0.000 0.218 285 A C 1.813 179.371 177.584 -0.044 0.000 1.157 285 A CA 0.849 52.838 52.037 -0.080 0.000 0.670 285 A CB -0.715 18.232 19.000 -0.089 0.000 0.804 285 A HN 0.589 nan 8.150 nan 0.000 0.453 286 A N 0.000 122.799 122.820 -0.035 0.000 2.254 286 A HA 0.000 4.469 4.320 0.248 0.000 0.244 286 A CA 0.000 52.041 52.037 0.007 0.000 0.836 286 A CB 0.000 19.022 19.000 0.036 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486