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 1jjk_1_G DATA FIRST_RESID 12 DATA SEQUENCE VTNSPVVVAL DYHNRDDALA FVDKIDPRDC RLKVGKEXFT LFGPQFVREL DATA SEQUENCE QQRGFDIFLD LKFHDIPNTA AHAVAAAADL GVWXVNVHAS GGARXXTAAR DATA SEQUENCE EALVPFGKDA PLLIAVTVLT SXEASDLVDL GXTLSPADYA ERLAALTQKC DATA SEQUENCE GLDGVVCSAQ EAVRFKQVFG QEFKLVTPGI RPQGSEAGDQ RRIXTPEQAL DATA SEQUENCE SAGVDYXVIG RPVTQSVDPA QTLKAINASL Q 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.037 176.094 -0.095 0.000 1.182 12 V CA 0.000 62.248 62.300 -0.086 0.000 1.235 12 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 13 T N 2.155 116.650 114.554 -0.098 0.000 2.919 13 T HA 0.586 4.936 4.350 -0.001 0.000 0.282 13 T C 0.134 174.803 174.700 -0.051 0.000 1.020 13 T CA -0.160 61.891 62.100 -0.081 0.000 0.994 13 T CB 2.100 70.917 68.868 -0.085 0.000 1.180 13 T HN 0.662 nan 8.240 nan 0.000 0.566 14 N N -0.490 118.186 118.700 -0.040 0.000 2.360 14 N HA 0.148 4.887 4.740 -0.001 0.000 0.211 14 N C 0.427 175.915 175.510 -0.036 0.000 1.147 14 N CA -0.026 53.004 53.050 -0.035 0.000 0.866 14 N CB 0.782 39.250 38.487 -0.031 0.000 1.206 14 N HN 0.635 nan 8.380 nan 0.000 0.478 15 S N 2.996 118.684 115.700 -0.021 0.000 2.549 15 S HA 0.116 4.586 4.470 -0.001 0.000 0.286 15 S C -1.698 172.899 174.600 -0.005 0.000 1.314 15 S CA -0.809 57.387 58.200 -0.008 0.000 1.062 15 S CB 0.910 64.121 63.200 0.018 0.000 0.865 15 S HN 0.102 nan 8.310 nan 0.000 0.498 16 P HA 0.131 nan 4.420 nan 0.000 0.255 16 P C -0.486 176.878 177.300 0.106 0.000 1.357 16 P CA -0.001 63.069 63.100 -0.050 0.000 0.839 16 P CB -0.061 31.575 31.700 -0.108 0.000 1.356 17 V N 1.063 121.038 119.914 0.102 0.000 2.407 17 V HA 0.209 4.328 4.120 -0.001 0.000 0.278 17 V C 0.339 176.519 176.094 0.143 0.000 1.037 17 V CA -0.517 61.857 62.300 0.124 0.000 0.900 17 V CB 2.035 33.917 31.823 0.097 0.000 0.983 17 V HN -0.169 nan 8.190 nan 0.000 0.459 18 V N 5.662 125.673 119.914 0.162 0.000 2.444 18 V HA 0.407 4.526 4.120 -0.001 0.000 0.294 18 V C -0.182 176.002 176.094 0.149 0.000 1.022 18 V CA -0.688 61.709 62.300 0.162 0.000 0.850 18 V CB 1.842 33.794 31.823 0.217 0.000 0.992 18 V HN 0.578 nan 8.190 nan 0.000 0.426 19 V N 3.989 123.984 119.914 0.134 0.000 2.432 19 V HA 0.547 4.667 4.120 -0.001 0.000 0.275 19 V C 0.850 176.979 176.094 0.060 0.000 1.043 19 V CA -0.418 61.938 62.300 0.093 0.000 0.925 19 V CB 1.567 33.453 31.823 0.104 0.000 0.985 19 V HN 1.001 nan 8.190 nan 0.000 0.466 20 A N 6.623 129.466 122.820 0.039 0.000 2.444 20 A HA 0.438 4.757 4.320 -0.001 0.000 0.287 20 A C 0.154 177.752 177.584 0.022 0.000 1.195 20 A CA -0.213 51.842 52.037 0.030 0.000 0.858 20 A CB -0.448 18.561 19.000 0.016 0.000 1.117 20 A HN 0.860 nan 8.150 nan 0.000 0.521 21 L N 3.404 124.668 121.223 0.069 0.000 2.395 21 L HA 0.139 4.478 4.340 -0.001 0.000 0.268 21 L C -0.499 176.517 176.870 0.242 0.000 1.223 21 L CA -0.221 54.725 54.840 0.176 0.000 1.093 21 L CB -0.182 41.966 42.059 0.148 0.000 1.349 21 L HN 0.548 nan 8.230 nan 0.000 0.427 22 D N 1.453 121.954 120.400 0.169 0.000 3.133 22 D HA 0.179 4.818 4.640 -0.001 0.000 0.288 22 D C -0.353 175.998 176.300 0.086 0.000 1.346 22 D CA -0.093 53.969 54.000 0.103 0.000 0.934 22 D CB 0.013 40.818 40.800 0.007 0.000 1.042 22 D HN 0.117 nan 8.370 nan 0.000 0.506 23 Y N -0.463 119.845 120.300 0.013 0.000 2.320 23 Y HA 0.208 4.757 4.550 -0.001 0.000 0.324 23 Y C 1.487 177.453 175.900 0.110 0.000 1.190 23 Y CA -0.582 57.539 58.100 0.036 0.000 1.215 23 Y CB 0.820 39.273 38.460 -0.012 0.000 1.221 23 Y HN 0.141 nan 8.280 nan 0.000 0.486 24 H N 0.576 119.741 119.070 0.158 0.000 2.517 24 H HA 0.198 4.753 4.556 -0.001 0.000 0.282 24 H C -0.680 174.761 175.328 0.188 0.000 1.023 24 H CA -0.080 56.047 56.048 0.132 0.000 1.169 24 H CB 0.030 29.826 29.762 0.057 0.000 1.454 24 H HN 0.604 nan 8.280 nan 0.000 0.556 25 N N -0.576 118.263 118.700 0.233 0.000 2.369 25 N HA 0.152 4.892 4.740 -0.001 0.000 0.287 25 N C 0.502 175.911 175.510 -0.169 0.000 1.067 25 N CA -0.619 52.491 53.050 0.099 0.000 0.888 25 N CB 1.207 39.759 38.487 0.109 0.000 1.616 25 N HN -0.024 nan 8.380 nan 0.000 0.482 26 R N 1.804 121.993 120.500 -0.519 0.000 2.073 26 R HA -0.098 4.241 4.340 -0.001 0.000 0.234 26 R C 0.299 176.387 176.300 -0.354 0.000 1.134 26 R CA 1.804 57.421 56.100 -0.805 0.000 0.952 26 R CB -0.032 29.646 30.300 -1.036 0.000 0.850 26 R HN 0.688 nan 8.270 nan 0.000 0.433 27 D N 0.409 120.686 120.400 -0.204 0.000 2.084 27 D HA -0.187 4.452 4.640 -0.001 0.000 0.194 27 D C 1.527 177.780 176.300 -0.078 0.000 0.990 27 D CA 1.112 55.050 54.000 -0.103 0.000 0.826 27 D CB -0.522 40.246 40.800 -0.053 0.000 0.971 27 D HN 0.223 nan 8.370 nan 0.000 0.453 28 D N 0.596 120.980 120.400 -0.027 0.000 2.157 28 D HA -0.204 4.436 4.640 -0.001 0.000 0.191 28 D C 1.926 178.160 176.300 -0.111 0.000 1.004 28 D CA 1.702 55.747 54.000 0.074 0.000 0.854 28 D CB -0.066 40.878 40.800 0.240 0.000 0.936 28 D HN 0.151 nan 8.370 nan 0.000 0.446 29 A N 0.439 122.987 122.820 -0.454 0.000 1.854 29 A HA -0.067 4.252 4.320 -0.001 0.000 0.214 29 A C 2.590 179.957 177.584 -0.361 0.000 1.192 29 A CA 0.753 52.188 52.037 -1.003 0.000 0.611 29 A CB -0.862 17.641 19.000 -0.829 0.000 0.832 29 A HN 0.305 nan 8.150 nan 0.000 0.442 30 L N -0.559 120.568 121.223 -0.160 0.000 2.187 30 L HA -0.248 4.092 4.340 -0.001 0.000 0.213 30 L C 3.005 179.852 176.870 -0.039 0.000 1.100 30 L CA 0.773 55.577 54.840 -0.060 0.000 0.765 30 L CB -0.551 41.490 42.059 -0.030 0.000 0.904 30 L HN 0.513 nan 8.230 nan 0.000 0.437 31 A N 0.457 123.260 122.820 -0.029 0.000 1.834 31 A HA -0.312 4.008 4.320 -0.001 0.000 0.216 31 A C 2.131 179.743 177.584 0.047 0.000 1.203 31 A CA 1.853 53.901 52.037 0.019 0.000 0.621 31 A CB -1.106 17.926 19.000 0.055 0.000 0.841 31 A HN 0.401 nan 8.150 nan 0.000 0.446 32 F N 1.069 120.980 119.950 -0.064 0.000 2.085 32 F HA -0.272 4.254 4.527 -0.001 0.000 0.299 32 F C 2.179 177.951 175.800 -0.048 0.000 1.096 32 F CA 2.458 60.444 58.000 -0.024 0.000 1.227 32 F CB -0.482 38.524 39.000 0.009 0.000 0.983 32 F HN 0.047 nan 8.300 nan 0.000 0.482 33 V N 0.818 120.789 119.914 0.096 0.000 2.282 33 V HA -0.367 3.752 4.120 -0.001 0.000 0.249 33 V C 2.130 178.178 176.094 -0.076 0.000 1.057 33 V CA 2.318 64.580 62.300 -0.063 0.000 1.032 33 V CB -0.915 30.828 31.823 -0.133 0.000 0.645 33 V HN 0.368 nan 8.190 nan 0.000 0.447 34 D N 0.018 120.391 120.400 -0.045 0.000 2.182 34 D HA -0.162 4.477 4.640 -0.001 0.000 0.201 34 D C 2.195 178.462 176.300 -0.054 0.000 0.986 34 D CA 1.179 55.169 54.000 -0.017 0.000 0.847 34 D CB -0.235 40.556 40.800 -0.016 0.000 0.942 34 D HN 0.488 nan 8.370 nan 0.000 0.467 35 K N 0.322 120.644 120.400 -0.130 0.000 2.147 35 K HA -0.026 4.293 4.320 -0.001 0.000 0.205 35 K C 1.614 178.108 176.600 -0.176 0.000 1.049 35 K CA 0.538 56.729 56.287 -0.159 0.000 0.936 35 K CB 0.104 32.476 32.500 -0.213 0.000 0.722 35 K HN 0.348 nan 8.250 nan 0.000 0.446 36 I N -2.671 117.769 120.570 -0.216 0.000 3.660 36 I HA 0.342 4.512 4.170 -0.001 0.000 0.285 36 I C -0.509 175.644 176.117 0.060 0.000 1.266 36 I CA -0.941 60.294 61.300 -0.108 0.000 0.987 36 I CB 1.240 39.138 38.000 -0.170 0.000 1.417 36 I HN -0.187 nan 8.210 nan 0.000 0.590 37 D N 0.226 120.661 120.400 0.058 0.000 2.837 37 D HA 0.308 4.948 4.640 -0.001 0.000 0.220 37 D C -2.452 173.667 176.300 -0.302 0.000 1.236 37 D CA -1.535 52.388 54.000 -0.129 0.000 0.838 37 D CB 2.713 43.434 40.800 -0.131 0.000 1.647 37 D HN 0.182 nan 8.370 nan 0.000 0.486 38 P HA -0.282 nan 4.420 nan 0.000 0.222 38 P C 1.395 178.536 177.300 -0.265 0.000 1.147 38 P CA 1.759 64.411 63.100 -0.748 0.000 0.958 38 P CB -0.017 31.250 31.700 -0.721 0.000 0.788 39 R N -0.050 120.320 120.500 -0.217 0.000 2.174 39 R HA -0.239 4.100 4.340 -0.001 0.000 0.253 39 R C 1.355 177.615 176.300 -0.066 0.000 1.165 39 R CA 2.323 58.351 56.100 -0.121 0.000 0.984 39 R CB -1.040 29.197 30.300 -0.106 0.000 0.873 39 R HN 0.265 nan 8.270 nan 0.000 0.456 40 D N -0.261 120.113 120.400 -0.043 0.000 2.137 40 D HA -0.028 4.612 4.640 -0.001 0.000 0.202 40 D C 1.209 177.540 176.300 0.052 0.000 0.970 40 D CA 1.321 55.328 54.000 0.011 0.000 0.837 40 D CB 0.079 40.897 40.800 0.030 0.000 0.981 40 D HN 0.469 nan 8.370 nan 0.000 0.475 41 C N -1.525 117.830 119.300 0.091 0.000 3.211 41 C HA 0.609 5.068 4.460 -0.001 0.000 0.350 41 C C -1.100 173.980 174.990 0.151 0.000 1.413 41 C CA -1.345 57.742 59.018 0.115 0.000 1.203 41 C CB 1.843 29.680 27.740 0.161 0.000 1.506 41 C HN -0.022 nan 8.230 nan 0.000 0.448 42 R N 0.349 120.903 120.500 0.090 0.000 2.732 42 R HA 0.833 5.172 4.340 -0.001 0.000 0.278 42 R C -1.126 175.233 176.300 0.099 0.000 0.976 42 R CA -0.611 55.510 56.100 0.035 0.000 0.963 42 R CB 1.453 31.608 30.300 -0.241 0.000 1.150 42 R HN 0.671 nan 8.270 nan 0.000 0.478 43 L N 1.541 122.810 121.223 0.077 0.000 2.334 43 L HA 0.481 4.820 4.340 -0.001 0.000 0.275 43 L C -0.005 176.941 176.870 0.128 0.000 1.036 43 L CA -0.614 54.253 54.840 0.044 0.000 0.807 43 L CB 1.377 43.363 42.059 -0.123 0.000 1.231 43 L HN 0.419 nan 8.230 nan 0.000 0.438 44 K N 2.630 123.103 120.400 0.122 0.000 2.507 44 K HA 0.482 4.801 4.320 -0.001 0.000 0.253 44 K C -1.483 175.129 176.600 0.020 0.000 0.969 44 K CA -0.501 55.852 56.287 0.108 0.000 0.908 44 K CB 1.578 34.167 32.500 0.149 0.000 1.127 44 K HN 0.376 nan 8.250 nan 0.000 0.437 45 V N 3.251 123.178 119.914 0.022 0.000 2.546 45 V HA 0.548 4.667 4.120 -0.001 0.000 0.284 45 V C 0.829 176.896 176.094 -0.045 0.000 1.050 45 V CA -0.130 62.229 62.300 0.098 0.000 0.981 45 V CB 1.291 33.267 31.823 0.254 0.000 0.990 45 V HN 0.962 nan 8.190 nan 0.000 0.474 46 G N 2.688 111.492 108.800 0.007 0.000 3.222 46 G HA2 0.425 4.385 3.960 -0.001 0.000 0.263 46 G HA3 0.425 4.385 3.960 -0.001 0.000 0.263 46 G C 0.281 175.189 174.900 0.012 0.000 1.312 46 G CA -0.580 44.469 45.100 -0.086 0.000 0.934 46 G HN 0.541 nan 8.290 nan 0.000 0.577 47 K N -0.093 120.292 120.400 -0.025 0.000 2.015 47 K HA -0.129 4.190 4.320 -0.001 0.000 0.216 47 K C 1.475 178.113 176.600 0.065 0.000 1.052 47 K CA 1.693 57.998 56.287 0.030 0.000 0.937 47 K CB -0.205 32.303 32.500 0.014 0.000 0.719 47 K HN 0.618 nan 8.250 nan 0.000 0.446 51 T N 2.449 117.033 114.554 0.050 0.000 2.977 51 T HA -0.039 4.310 4.350 -0.001 0.000 0.271 51 T C 1.722 176.244 174.700 -0.295 0.000 1.105 51 T CA 1.740 63.800 62.100 -0.067 0.000 1.116 51 T CB -0.153 68.689 68.868 -0.043 0.000 0.878 51 T HN 0.233 nan 8.240 nan 0.000 0.509 52 L N -1.430 119.475 121.223 -0.530 0.000 2.316 52 L HA 0.302 4.642 4.340 -0.001 0.000 0.207 52 L C 1.116 177.179 176.870 -1.345 0.000 1.070 52 L CA 0.785 54.985 54.840 -1.068 0.000 0.820 52 L CB 0.147 41.251 42.059 -1.592 0.000 0.992 52 L HN 0.234 nan 8.230 nan 0.000 0.466 53 F N -0.571 119.213 119.950 -0.277 0.000 2.729 53 F HA 0.457 4.984 4.527 -0.001 0.000 0.315 53 F C 1.413 177.032 175.800 -0.301 0.000 1.102 53 F CA -0.063 57.782 58.000 -0.258 0.000 1.204 53 F CB 0.025 38.841 39.000 -0.307 0.000 1.052 53 F HN 0.046 nan 8.300 nan 0.000 0.551 54 G N 2.647 111.139 108.800 -0.513 0.000 2.682 54 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.256 54 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.256 54 G C -1.556 172.816 174.900 -0.881 0.000 1.333 54 G CA -0.119 44.439 45.100 -0.903 0.000 0.904 54 G HN 0.155 nan 8.290 nan 0.000 0.569 55 P HA -0.068 nan 4.420 nan 0.000 0.230 55 P C 1.420 178.751 177.300 0.053 0.000 1.158 55 P CA 1.605 64.718 63.100 0.021 0.000 0.769 55 P CB 0.131 31.959 31.700 0.213 0.000 0.807 56 Q N 0.127 119.934 119.800 0.010 0.000 2.061 56 Q HA -0.177 4.162 4.340 -0.001 0.000 0.204 56 Q C 1.894 177.960 176.000 0.110 0.000 0.984 56 Q CA 1.613 57.452 55.803 0.061 0.000 0.846 56 Q CB -1.505 27.267 28.738 0.057 0.000 0.902 56 Q HN 0.166 nan 8.270 nan 0.000 0.421 57 F N -0.529 119.413 119.950 -0.014 0.000 2.269 57 F HA -0.107 4.420 4.527 -0.001 0.000 0.301 57 F C 1.720 177.532 175.800 0.020 0.000 1.082 57 F CA 0.942 58.938 58.000 -0.007 0.000 1.360 57 F CB -0.125 38.892 39.000 0.028 0.000 1.041 57 F HN -0.030 nan 8.300 nan 0.000 0.512 58 V N 0.873 120.819 119.914 0.054 0.000 2.515 58 V HA -0.230 3.890 4.120 -0.001 0.000 0.250 58 V C 2.440 178.505 176.094 -0.047 0.000 1.058 58 V CA 1.832 64.132 62.300 -0.001 0.000 1.064 58 V CB -0.611 31.328 31.823 0.193 0.000 0.675 58 V HN 0.270 nan 8.190 nan 0.000 0.461 59 R N -0.071 120.424 120.500 -0.008 0.000 2.092 59 R HA -0.134 4.206 4.340 -0.001 0.000 0.231 59 R C 2.263 178.533 176.300 -0.049 0.000 1.119 59 R CA 1.412 57.511 56.100 -0.002 0.000 0.970 59 R CB -0.270 30.045 30.300 0.025 0.000 0.864 59 R HN 0.607 nan 8.270 nan 0.000 0.440 60 E N 0.976 121.112 120.200 -0.106 0.000 2.051 60 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 60 E C 2.098 178.592 176.600 -0.177 0.000 0.991 60 E CA 1.121 57.439 56.400 -0.136 0.000 0.799 60 E CB -0.134 29.467 29.700 -0.165 0.000 0.748 60 E HN 0.279 nan 8.360 nan 0.000 0.449 61 L N 0.628 121.654 121.223 -0.328 0.000 2.131 61 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 61 L C 2.452 179.306 176.870 -0.026 0.000 1.092 61 L CA 1.146 55.823 54.840 -0.272 0.000 0.759 61 L CB -0.380 41.423 42.059 -0.426 0.000 0.903 61 L HN 0.160 nan 8.230 nan 0.000 0.435 62 Q N -0.698 119.090 119.800 -0.021 0.000 2.187 62 Q HA -0.192 4.148 4.340 -0.001 0.000 0.199 62 Q C 2.205 178.232 176.000 0.044 0.000 0.957 62 Q CA 0.729 56.560 55.803 0.046 0.000 0.857 62 Q CB 0.075 28.838 28.738 0.042 0.000 0.929 62 Q HN 0.308 nan 8.270 nan 0.000 0.453 63 Q N 0.871 120.682 119.800 0.017 0.000 2.170 63 Q HA -0.097 4.242 4.340 -0.001 0.000 0.203 63 Q C 1.203 177.220 176.000 0.029 0.000 0.976 63 Q CA 1.387 57.200 55.803 0.015 0.000 0.858 63 Q CB 0.179 28.918 28.738 0.000 0.000 0.907 63 Q HN 0.179 nan 8.270 nan 0.000 0.433 64 R N -1.641 118.900 120.500 0.068 0.000 2.313 64 R HA 0.164 4.503 4.340 -0.001 0.000 0.199 64 R C 0.970 177.311 176.300 0.069 0.000 0.958 64 R CA 0.597 56.764 56.100 0.112 0.000 1.047 64 R CB 0.274 30.718 30.300 0.239 0.000 0.955 64 R HN 0.399 nan 8.270 nan 0.000 0.481 65 G N 0.478 109.308 108.800 0.050 0.000 2.217 65 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.246 65 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.246 65 G C 0.164 175.021 174.900 -0.072 0.000 0.990 65 G CA -0.322 44.745 45.100 -0.055 0.000 0.627 65 G HN 0.187 nan 8.290 nan 0.000 0.522 66 F N 1.732 121.642 119.950 -0.067 0.000 2.440 66 F HA 0.508 5.034 4.527 -0.001 0.000 0.323 66 F C 0.725 176.472 175.800 -0.088 0.000 1.192 66 F CA -0.310 57.640 58.000 -0.084 0.000 1.252 66 F CB 0.397 39.354 39.000 -0.071 0.000 1.214 66 F HN -0.115 nan 8.300 nan 0.000 0.578 67 D N 1.757 122.192 120.400 0.059 0.000 2.280 67 D HA 0.313 4.952 4.640 -0.001 0.000 0.243 67 D C -0.190 176.147 176.300 0.062 0.000 1.129 67 D CA -0.076 53.883 54.000 -0.069 0.000 0.848 67 D CB 0.807 41.240 40.800 -0.611 0.000 1.107 67 D HN 0.047 nan 8.370 nan 0.000 0.471 68 I N 2.098 122.793 120.570 0.207 0.000 2.498 68 I HA 0.319 4.488 4.170 -0.001 0.000 0.301 68 I C -0.153 176.228 176.117 0.439 0.000 0.984 68 I CA -0.917 60.528 61.300 0.243 0.000 1.204 68 I CB 0.807 38.901 38.000 0.157 0.000 1.362 68 I HN 0.213 nan 8.210 nan 0.000 0.471 69 F N 7.280 127.351 119.950 0.201 0.000 2.366 69 F HA 0.426 4.953 4.527 -0.001 0.000 0.366 69 F C -0.876 174.936 175.800 0.019 0.000 1.096 69 F CA -1.786 56.305 58.000 0.151 0.000 1.060 69 F CB 0.912 40.020 39.000 0.181 0.000 1.282 69 F HN 0.252 nan 8.300 nan 0.000 0.450 70 L N 6.243 127.504 121.223 0.063 0.000 2.407 70 L HA 0.240 4.579 4.340 -0.001 0.000 0.282 70 L C -0.500 176.028 176.870 -0.570 0.000 1.110 70 L CA 0.352 55.049 54.840 -0.239 0.000 0.863 70 L CB -0.052 41.896 42.059 -0.186 0.000 1.207 70 L HN 0.647 nan 8.230 nan 0.000 0.454 71 D N 4.642 124.579 120.400 -0.772 0.000 2.493 71 D HA 0.226 4.865 4.640 -0.001 0.000 0.235 71 D C 0.351 176.326 176.300 -0.542 0.000 1.117 71 D CA -0.038 53.440 54.000 -0.871 0.000 0.930 71 D CB 0.227 40.402 40.800 -1.041 0.000 1.010 71 D HN 0.637 nan 8.370 nan 0.000 0.514 72 L N 2.148 123.008 121.223 -0.605 0.000 2.766 72 L HA 0.243 4.582 4.340 -0.001 0.000 0.242 72 L C 0.629 177.257 176.870 -0.402 0.000 1.136 72 L CA -0.441 54.092 54.840 -0.512 0.000 0.933 72 L CB -0.048 41.608 42.059 -0.672 0.000 1.241 72 L HN 0.290 nan 8.230 nan 0.000 0.522 73 K N 1.461 121.597 120.400 -0.439 0.000 3.540 73 K HA -0.204 4.115 4.320 -0.001 0.000 0.274 73 K C -0.348 176.288 176.600 0.060 0.000 0.890 73 K CA 0.369 56.509 56.287 -0.246 0.000 0.701 73 K CB -1.757 30.616 32.500 -0.211 0.000 1.523 73 K HN 0.170 nan 8.250 nan 0.000 0.450 74 F N 0.902 120.879 119.950 0.045 0.000 2.635 74 F HA -0.105 4.422 4.527 -0.001 0.000 0.379 74 F C 1.499 177.429 175.800 0.217 0.000 1.094 74 F CA 0.285 58.342 58.000 0.095 0.000 1.300 74 F CB 0.219 39.243 39.000 0.040 0.000 1.035 74 F HN 0.352 nan 8.300 nan 0.000 0.581 75 H N 2.665 121.903 119.070 0.280 0.000 2.734 75 H HA 0.166 4.722 4.556 -0.001 0.000 0.247 75 H C -1.274 174.109 175.328 0.091 0.000 1.415 75 H CA -0.661 55.489 56.048 0.169 0.000 1.514 75 H CB 0.136 29.963 29.762 0.108 0.000 1.841 75 H HN 0.682 nan 8.280 nan 0.000 0.609 76 D N 1.636 122.130 120.400 0.157 0.000 2.846 76 D HA 0.235 4.874 4.640 -0.001 0.000 0.273 76 D C 0.341 176.663 176.300 0.037 0.000 1.145 76 D CA -0.485 53.535 54.000 0.033 0.000 1.091 76 D CB 2.049 42.857 40.800 0.014 0.000 1.364 76 D HN 0.506 nan 8.370 nan 0.000 0.613 77 I N -1.146 119.431 120.570 0.011 0.000 2.638 77 I HA 0.252 4.421 4.170 -0.001 0.000 0.286 77 I C -1.756 174.381 176.117 0.033 0.000 1.088 77 I CA -1.440 59.871 61.300 0.018 0.000 1.397 77 I CB 0.653 38.656 38.000 0.006 0.000 1.414 77 I HN 0.094 nan 8.210 nan 0.000 0.566 78 P HA -0.241 nan 4.420 nan 0.000 0.217 78 P C 1.265 178.592 177.300 0.045 0.000 1.158 78 P CA 1.776 64.900 63.100 0.040 0.000 0.887 78 P CB -0.121 31.599 31.700 0.033 0.000 0.792 79 N N -1.371 117.363 118.700 0.057 0.000 2.043 79 N HA -0.142 4.597 4.740 -0.001 0.000 0.193 79 N C 1.545 177.154 175.510 0.165 0.000 1.037 79 N CA 2.121 55.240 53.050 0.116 0.000 0.851 79 N CB -0.414 38.132 38.487 0.098 0.000 1.027 79 N HN 0.085 nan 8.380 nan 0.000 0.422 80 T N 1.241 115.836 114.554 0.067 0.000 2.684 80 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 80 T C 1.984 176.659 174.700 -0.042 0.000 1.036 80 T CA 1.471 63.578 62.100 0.012 0.000 1.148 80 T CB -0.567 68.277 68.868 -0.041 0.000 0.863 80 T HN 0.442 nan 8.240 nan 0.000 0.436 81 A N 1.839 124.638 122.820 -0.035 0.000 1.869 81 A HA -0.072 4.248 4.320 -0.001 0.000 0.218 81 A C 2.702 180.243 177.584 -0.070 0.000 1.203 81 A CA 2.499 54.503 52.037 -0.055 0.000 0.638 81 A CB -1.441 17.585 19.000 0.044 0.000 0.831 81 A HN 0.554 nan 8.150 nan 0.000 0.450 82 A N -1.605 121.198 122.820 -0.029 0.000 1.908 82 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 82 A C 2.080 179.587 177.584 -0.129 0.000 1.181 82 A CA 1.800 53.794 52.037 -0.071 0.000 0.627 82 A CB -1.027 17.913 19.000 -0.099 0.000 0.818 82 A HN 0.730 nan 8.150 nan 0.000 0.445 83 H N -0.668 118.364 119.070 -0.063 0.000 2.353 83 H HA -0.043 4.512 4.556 -0.001 0.000 0.300 83 H C 2.619 177.877 175.328 -0.116 0.000 1.090 83 H CA 1.448 57.461 56.048 -0.058 0.000 1.327 83 H CB -0.367 29.358 29.762 -0.061 0.000 1.383 83 H HN 0.546 nan 8.280 nan 0.000 0.508 84 A N 0.753 123.474 122.820 -0.166 0.000 1.858 84 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 84 A C 2.851 180.307 177.584 -0.214 0.000 1.190 84 A CA 1.704 53.458 52.037 -0.472 0.000 0.617 84 A CB -1.026 17.150 19.000 -1.374 0.000 0.827 84 A HN 0.199 nan 8.150 nan 0.000 0.443 85 V N -0.076 119.787 119.914 -0.084 0.000 2.282 85 V HA -0.328 3.792 4.120 -0.001 0.000 0.249 85 V C 3.053 179.139 176.094 -0.013 0.000 1.057 85 V CA 2.253 64.620 62.300 0.111 0.000 1.032 85 V CB -1.193 30.676 31.823 0.077 0.000 0.645 85 V HN 0.648 nan 8.190 nan 0.000 0.447 86 A N -0.455 122.346 122.820 -0.032 0.000 1.969 86 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 86 A C 2.388 179.953 177.584 -0.032 0.000 1.169 86 A CA 1.846 53.856 52.037 -0.045 0.000 0.635 86 A CB -0.663 18.442 19.000 0.176 0.000 0.810 86 A HN 0.602 nan 8.150 nan 0.000 0.445 87 A N -0.192 122.648 122.820 0.033 0.000 1.972 87 A HA 0.181 4.501 4.320 -0.001 0.000 0.219 87 A C 2.419 180.033 177.584 0.050 0.000 1.169 87 A CA 1.916 53.994 52.037 0.069 0.000 0.635 87 A CB -0.768 18.279 19.000 0.077 0.000 0.810 87 A HN 0.948 nan 8.150 nan 0.000 0.446 88 A N -0.157 122.682 122.820 0.031 0.000 1.872 88 A HA 0.266 4.586 4.320 -0.001 0.000 0.214 88 A C 2.476 180.000 177.584 -0.100 0.000 1.187 88 A CA 1.676 53.723 52.037 0.017 0.000 0.614 88 A CB -1.012 18.021 19.000 0.056 0.000 0.826 88 A HN 1.056 nan 8.150 nan 0.000 0.442 89 A N -0.136 122.506 122.820 -0.297 0.000 2.024 89 A HA -0.209 4.111 4.320 -0.001 0.000 0.220 89 A C 1.735 179.091 177.584 -0.381 0.000 1.164 89 A CA 1.877 53.551 52.037 -0.606 0.000 0.643 89 A CB -0.502 17.547 19.000 -1.585 0.000 0.806 89 A HN 0.500 nan 8.150 nan 0.000 0.451 90 D N -0.404 119.909 120.400 -0.145 0.000 2.149 90 D HA -0.051 4.588 4.640 -0.001 0.000 0.201 90 D C 1.870 178.215 176.300 0.074 0.000 0.972 90 D CA 0.653 54.703 54.000 0.084 0.000 0.835 90 D CB -0.193 40.696 40.800 0.149 0.000 0.966 90 D HN 0.434 nan 8.370 nan 0.000 0.476 91 L N -0.023 121.235 121.223 0.060 0.000 2.191 91 L HA -0.110 4.229 4.340 -0.001 0.000 0.212 91 L C 1.566 178.480 176.870 0.074 0.000 1.103 91 L CA 1.269 56.162 54.840 0.088 0.000 0.769 91 L CB -0.121 42.009 42.059 0.119 0.000 0.908 91 L HN 0.246 nan 8.230 nan 0.000 0.438 92 G N -0.660 108.166 108.800 0.044 0.000 2.175 92 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.244 92 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.244 92 G C 0.417 175.360 174.900 0.072 0.000 0.982 92 G CA 0.206 45.339 45.100 0.054 0.000 0.641 92 G HN 0.374 nan 8.290 nan 0.000 0.527 93 V N -1.768 118.189 119.914 0.072 0.000 3.083 93 V HA 0.437 4.556 4.120 -0.001 0.000 0.303 93 V C 1.095 177.267 176.094 0.129 0.000 1.151 93 V CA 0.147 62.518 62.300 0.118 0.000 1.275 93 V CB 0.536 32.417 31.823 0.097 0.000 0.950 93 V HN 0.958 nan 8.190 nan 0.000 0.506 97 N N 1.889 120.525 118.700 -0.107 0.000 2.487 97 N HA 0.830 5.569 4.740 -0.001 0.000 0.292 97 N C -1.263 174.099 175.510 -0.247 0.000 1.108 97 N CA -0.064 52.889 53.050 -0.161 0.000 0.956 97 N CB 1.947 40.269 38.487 -0.274 0.000 1.176 97 N HN 0.576 nan 8.380 nan 0.000 0.484 98 V N 1.751 121.577 119.914 -0.147 0.000 3.077 98 V HA 0.154 4.273 4.120 -0.001 0.000 0.299 98 V C -1.091 174.942 176.094 -0.102 0.000 1.276 98 V CA -0.751 61.526 62.300 -0.039 0.000 0.993 98 V CB 2.138 33.988 31.823 0.046 0.000 1.076 98 V HN 0.668 nan 8.190 nan 0.000 0.434 99 H N 3.051 122.081 119.070 -0.066 0.000 2.668 99 H HA 0.405 4.961 4.556 -0.001 0.000 0.303 99 H C 0.936 176.152 175.328 -0.186 0.000 1.074 99 H CA 0.570 56.500 56.048 -0.196 0.000 1.406 99 H CB 2.063 31.540 29.762 -0.475 0.000 1.442 99 H HN 0.852 nan 8.280 nan 0.000 0.482 100 A N 3.224 126.021 122.820 -0.038 0.000 1.972 100 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 100 A C 2.128 179.685 177.584 -0.044 0.000 1.169 100 A CA 1.539 53.547 52.037 -0.048 0.000 0.635 100 A CB -0.306 18.644 19.000 -0.084 0.000 0.810 100 A HN 0.672 nan 8.150 nan 0.000 0.446 101 S N -0.053 115.606 115.700 -0.068 0.000 2.571 101 S HA -0.013 4.457 4.470 -0.001 0.000 0.245 101 S C 1.582 176.211 174.600 0.048 0.000 0.976 101 S CA 0.718 58.901 58.200 -0.029 0.000 0.954 101 S CB -0.485 62.684 63.200 -0.052 0.000 0.756 101 S HN 0.736 nan 8.310 nan 0.000 0.535 102 G N 0.871 109.680 108.800 0.014 0.000 2.985 102 G HA2 0.468 4.428 3.960 -0.001 0.000 0.209 102 G HA3 0.468 4.428 3.960 -0.001 0.000 0.209 102 G C 0.655 175.640 174.900 0.141 0.000 1.165 102 G CA 0.013 45.245 45.100 0.219 0.000 0.776 102 G HN 0.928 nan 8.290 nan 0.000 0.541 103 G N -1.701 107.149 108.800 0.083 0.000 2.690 103 G HA2 0.284 4.243 3.960 -0.001 0.000 0.686 103 G HA3 0.284 4.243 3.960 -0.001 0.000 0.686 103 G C 0.855 175.778 174.900 0.038 0.000 1.277 103 G CA -0.089 45.046 45.100 0.060 0.000 0.799 103 G HN 1.014 nan 8.290 nan 0.000 0.613 104 A N 1.337 124.172 122.820 0.024 0.000 1.858 104 A HA 0.103 4.423 4.320 -0.001 0.000 0.216 104 A C 1.911 179.503 177.584 0.014 0.000 1.190 104 A CA 2.107 54.150 52.037 0.010 0.000 0.617 104 A CB -0.389 18.613 19.000 0.003 0.000 0.827 104 A HN 0.963 nan 8.150 nan 0.000 0.443 109 A N 1.821 124.647 122.820 0.009 0.000 1.883 109 A HA 0.279 4.598 4.320 -0.001 0.000 0.217 109 A C 2.492 180.077 177.584 0.003 0.000 1.186 109 A CA 2.504 54.544 52.037 0.005 0.000 0.624 109 A CB -1.172 17.835 19.000 0.012 0.000 0.822 109 A HN 0.716 nan 8.150 nan 0.000 0.444 110 A N -0.238 122.592 122.820 0.016 0.000 1.858 110 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 110 A C 2.235 179.827 177.584 0.015 0.000 1.190 110 A CA 2.010 54.060 52.037 0.022 0.000 0.617 110 A CB -0.608 18.420 19.000 0.046 0.000 0.827 110 A HN 0.598 nan 8.150 nan 0.000 0.443 111 R N -0.065 120.441 120.500 0.009 0.000 2.115 111 R HA -0.245 4.094 4.340 -0.001 0.000 0.239 111 R C 2.072 178.381 176.300 0.015 0.000 1.133 111 R CA 2.262 58.365 56.100 0.005 0.000 0.935 111 R CB -0.464 29.834 30.300 -0.004 0.000 0.853 111 R HN 0.672 nan 8.270 nan 0.000 0.433 112 E N -0.224 119.982 120.200 0.010 0.000 2.070 112 E HA -0.223 4.127 4.350 -0.001 0.000 0.197 112 E C 1.930 178.547 176.600 0.029 0.000 1.004 112 E CA 1.380 57.787 56.400 0.012 0.000 0.805 112 E CB -0.236 29.463 29.700 -0.000 0.000 0.744 112 E HN 0.562 nan 8.360 nan 0.000 0.451 113 A N 0.557 123.390 122.820 0.023 0.000 2.139 113 A HA -0.175 4.145 4.320 -0.001 0.000 0.221 113 A C 1.994 179.686 177.584 0.180 0.000 1.159 113 A CA 1.117 53.184 52.037 0.050 0.000 0.662 113 A CB -0.410 18.591 19.000 0.001 0.000 0.796 113 A HN 0.179 nan 8.150 nan 0.000 0.463 114 L N -1.432 119.880 121.223 0.149 0.000 2.463 114 L HA -0.014 4.325 4.340 -0.001 0.000 0.219 114 L C 2.222 179.254 176.870 0.269 0.000 1.088 114 L CA 0.128 55.113 54.840 0.241 0.000 0.849 114 L CB -0.154 41.946 42.059 0.069 0.000 1.012 114 L HN 0.181 nan 8.230 nan 0.000 0.468 115 V N 0.982 120.973 119.914 0.129 0.000 2.370 115 V HA -0.228 3.891 4.120 -0.001 0.000 0.252 115 V C -0.201 175.925 176.094 0.053 0.000 1.068 115 V CA 2.065 64.409 62.300 0.074 0.000 1.061 115 V CB -1.608 30.232 31.823 0.028 0.000 0.656 115 V HN 0.367 nan 8.190 nan 0.000 0.455 116 P HA -0.103 nan 4.420 nan 0.000 0.223 116 P C 1.130 178.240 177.300 -0.317 0.000 1.144 116 P CA 1.406 64.380 63.100 -0.211 0.000 0.783 116 P CB -0.106 31.365 31.700 -0.381 0.000 0.771 117 F N -2.265 117.683 119.950 -0.005 0.000 2.731 117 F HA 0.322 4.848 4.527 -0.001 0.000 0.298 117 F C 2.072 177.873 175.800 0.002 0.000 1.106 117 F CA 0.520 58.521 58.000 0.002 0.000 1.329 117 F CB -0.905 38.098 39.000 0.005 0.000 1.100 117 F HN -0.064 nan 8.300 nan 0.000 0.592 118 G N 1.368 110.263 108.800 0.158 0.000 2.692 118 G HA2 -0.546 3.413 3.960 -0.001 0.000 0.339 118 G HA3 -0.546 3.413 3.960 -0.001 0.000 0.339 118 G C 1.323 176.272 174.900 0.081 0.000 1.226 118 G CA 1.305 46.458 45.100 0.089 0.000 0.979 118 G HN 0.296 nan 8.290 nan 0.000 0.549 119 K N 0.752 121.191 120.400 0.066 0.000 2.288 119 K HA 0.062 4.381 4.320 -0.001 0.000 0.201 119 K C 1.744 178.382 176.600 0.063 0.000 1.048 119 K CA 1.811 58.130 56.287 0.054 0.000 0.956 119 K CB -0.132 32.395 32.500 0.046 0.000 0.746 119 K HN 0.403 nan 8.250 nan 0.000 0.461 120 D N 0.349 120.804 120.400 0.093 0.000 2.340 120 D HA 0.089 4.728 4.640 -0.001 0.000 0.220 120 D C -0.374 175.967 176.300 0.068 0.000 1.039 120 D CA 0.193 54.250 54.000 0.096 0.000 0.866 120 D CB 0.223 41.103 40.800 0.134 0.000 0.913 120 D HN 0.239 nan 8.370 nan 0.000 0.523 121 A N 2.518 125.373 122.820 0.058 0.000 2.440 121 A HA 0.336 4.656 4.320 -0.001 0.000 0.251 121 A C -1.858 175.672 177.584 -0.091 0.000 1.089 121 A CA -0.856 51.167 52.037 -0.025 0.000 0.779 121 A CB 0.192 19.202 19.000 0.017 0.000 1.022 121 A HN -0.013 nan 8.150 nan 0.000 0.492 122 P HA 0.268 nan 4.420 nan 0.000 0.275 122 P C -0.671 176.479 177.300 -0.251 0.000 1.266 122 P CA -0.388 62.592 63.100 -0.201 0.000 0.793 122 P CB 0.511 32.104 31.700 -0.179 0.000 1.074 123 L N 0.413 121.392 121.223 -0.408 0.000 2.331 123 L HA 0.192 4.531 4.340 -0.001 0.000 0.278 123 L C 0.601 177.283 176.870 -0.314 0.000 1.106 123 L CA -0.596 54.003 54.840 -0.402 0.000 0.824 123 L CB 0.213 41.885 42.059 -0.645 0.000 1.142 123 L HN 0.240 nan 8.230 nan 0.000 0.443 124 L N 5.467 126.566 121.223 -0.207 0.000 2.265 124 L HA 0.560 4.899 4.340 -0.001 0.000 0.289 124 L C -0.704 176.080 176.870 -0.143 0.000 1.033 124 L CA 0.141 54.894 54.840 -0.144 0.000 0.814 124 L CB 0.820 42.831 42.059 -0.080 0.000 1.203 124 L HN 0.338 nan 8.230 nan 0.000 0.423 125 I N 4.283 124.756 120.570 -0.161 0.000 2.689 125 I HA 0.765 4.934 4.170 -0.001 0.000 0.299 125 I C -0.263 175.781 176.117 -0.122 0.000 1.059 125 I CA -0.434 60.766 61.300 -0.167 0.000 1.055 125 I CB 2.116 39.957 38.000 -0.264 0.000 1.243 125 I HN 0.642 nan 8.210 nan 0.000 0.425 126 A N 4.517 127.268 122.820 -0.114 0.000 2.330 126 A HA 0.793 5.113 4.320 -0.001 0.000 0.327 126 A C -0.741 176.759 177.584 -0.140 0.000 1.155 126 A CA -0.678 51.293 52.037 -0.110 0.000 0.803 126 A CB 1.070 20.029 19.000 -0.069 0.000 1.208 126 A HN 0.445 nan 8.150 nan 0.000 0.477 127 V N 3.082 122.876 119.914 -0.200 0.000 2.508 127 V HA 0.235 4.355 4.120 -0.001 0.000 0.281 127 V C 1.541 177.561 176.094 -0.123 0.000 1.041 127 V CA 0.687 62.861 62.300 -0.210 0.000 1.016 127 V CB 0.604 32.162 31.823 -0.442 0.000 0.984 127 V HN 1.215 nan 8.190 nan 0.000 0.478 128 T N 3.614 118.130 114.554 -0.063 0.000 3.259 128 T HA 0.173 4.523 4.350 -0.001 0.000 0.190 128 T C 0.458 175.150 174.700 -0.014 0.000 0.797 128 T CA 0.179 62.246 62.100 -0.054 0.000 2.302 128 T CB 0.064 68.935 68.868 0.006 0.000 1.952 128 T HN 0.292 nan 8.240 nan 0.000 0.414 129 V N 2.738 122.671 119.914 0.032 0.000 2.427 129 V HA 0.424 4.543 4.120 -0.001 0.000 0.286 129 V C 0.210 176.358 176.094 0.089 0.000 1.034 129 V CA -1.010 61.350 62.300 0.099 0.000 0.893 129 V CB 1.184 33.097 31.823 0.150 0.000 0.982 129 V HN 0.509 nan 8.190 nan 0.000 0.452 130 L N 3.980 125.267 121.223 0.107 0.000 2.453 130 L HA 0.086 4.425 4.340 -0.001 0.000 0.272 130 L C 2.040 178.947 176.870 0.061 0.000 1.182 130 L CA 0.216 55.103 54.840 0.080 0.000 0.858 130 L CB 1.121 43.238 42.059 0.097 0.000 1.120 130 L HN 0.984 nan 8.230 nan 0.000 0.474 131 T N -1.666 112.914 114.554 0.042 0.000 2.897 131 T HA -0.116 4.233 4.350 -0.001 0.000 0.271 131 T C 1.079 175.798 174.700 0.032 0.000 1.084 131 T CA 0.843 62.962 62.100 0.032 0.000 1.123 131 T CB -0.240 68.642 68.868 0.023 0.000 0.865 131 T HN 0.688 nan 8.240 nan 0.000 0.496 135 A N 0.608 123.446 122.820 0.029 0.000 2.032 135 A HA -0.221 4.099 4.320 -0.001 0.000 0.221 135 A C 1.942 179.532 177.584 0.011 0.000 1.165 135 A CA 2.466 54.516 52.037 0.021 0.000 0.645 135 A CB -0.813 18.198 19.000 0.019 0.000 0.807 135 A HN 0.552 nan 8.150 nan 0.000 0.453 136 S N 0.073 115.781 115.700 0.012 0.000 2.423 136 S HA -0.157 4.312 4.470 -0.001 0.000 0.231 136 S C 1.150 175.755 174.600 0.008 0.000 1.014 136 S CA 1.506 59.711 58.200 0.008 0.000 0.965 136 S CB -0.465 62.740 63.200 0.008 0.000 0.785 136 S HN 0.619 nan 8.310 nan 0.000 0.495 137 D N 1.695 122.104 120.400 0.014 0.000 2.201 137 D HA 0.190 4.830 4.640 -0.001 0.000 0.209 137 D C 1.774 178.081 176.300 0.012 0.000 0.961 137 D CA 0.534 54.544 54.000 0.016 0.000 0.861 137 D CB -0.296 40.520 40.800 0.027 0.000 0.997 137 D HN 0.287 nan 8.370 nan 0.000 0.486 138 L N 0.526 121.756 121.223 0.011 0.000 2.275 138 L HA -0.075 4.265 4.340 -0.001 0.000 0.215 138 L C 2.234 179.084 176.870 -0.032 0.000 1.119 138 L CA 0.262 55.094 54.840 -0.013 0.000 0.790 138 L CB -0.185 41.860 42.059 -0.024 0.000 0.919 138 L HN 0.027 nan 8.230 nan 0.000 0.443 139 V N 0.158 120.061 119.914 -0.018 0.000 2.427 139 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 139 V C 1.899 177.982 176.094 -0.018 0.000 1.051 139 V CA 1.874 64.162 62.300 -0.020 0.000 1.048 139 V CB -0.254 31.562 31.823 -0.011 0.000 0.666 139 V HN 0.463 nan 8.190 nan 0.000 0.456 140 D N 0.170 120.564 120.400 -0.010 0.000 2.311 140 D HA -0.047 4.592 4.640 -0.001 0.000 0.212 140 D C 0.811 177.104 176.300 -0.011 0.000 0.972 140 D CA 0.837 54.832 54.000 -0.007 0.000 0.887 140 D CB -0.114 40.685 40.800 -0.001 0.000 0.915 140 D HN 0.398 nan 8.370 nan 0.000 0.497 141 L N -0.396 120.815 121.223 -0.019 0.000 2.365 141 L HA 0.506 4.845 4.340 -0.001 0.000 0.267 141 L C 1.417 178.263 176.870 -0.039 0.000 1.033 141 L CA -1.191 53.634 54.840 -0.025 0.000 0.802 141 L CB 0.901 42.944 42.059 -0.028 0.000 1.267 141 L HN -0.158 nan 8.230 nan 0.000 0.457 145 L N 2.978 124.172 121.223 -0.048 0.000 2.132 145 L HA 0.507 4.847 4.340 -0.001 0.000 0.165 145 L C 1.242 178.122 176.870 0.016 0.000 0.732 145 L CA 1.364 56.200 54.840 -0.006 0.000 1.319 145 L CB -0.966 41.089 42.059 -0.006 0.000 1.395 145 L HN 0.799 nan 8.230 nan 0.000 0.421 146 S N -2.928 112.810 115.700 0.063 0.000 2.588 146 S HA 0.423 4.892 4.470 -0.001 0.000 0.269 146 S C -2.448 172.230 174.600 0.129 0.000 1.157 146 S CA -1.046 57.198 58.200 0.072 0.000 0.824 146 S CB 1.688 64.924 63.200 0.060 0.000 1.126 146 S HN 0.177 nan 8.310 nan 0.000 0.464 147 P HA -0.163 nan 4.420 nan 0.000 0.203 147 P C 1.827 179.218 177.300 0.152 0.000 1.087 147 P CA 2.764 65.945 63.100 0.135 0.000 0.952 147 P CB -0.422 31.325 31.700 0.078 0.000 0.758 148 A N -0.438 122.435 122.820 0.089 0.000 1.929 148 A HA -0.348 3.971 4.320 -0.001 0.000 0.221 148 A C 2.056 179.743 177.584 0.173 0.000 1.211 148 A CA 2.730 54.812 52.037 0.075 0.000 0.657 148 A CB -1.800 17.210 19.000 0.018 0.000 0.827 148 A HN 0.217 nan 8.150 nan 0.000 0.462 149 D N -1.782 118.719 120.400 0.168 0.000 2.095 149 D HA -0.187 4.452 4.640 -0.001 0.000 0.192 149 D C 1.790 178.254 176.300 0.273 0.000 0.990 149 D CA 1.860 55.978 54.000 0.197 0.000 0.836 149 D CB -0.755 40.139 40.800 0.155 0.000 0.979 149 D HN 0.510 nan 8.370 nan 0.000 0.447 150 Y N 1.877 122.247 120.300 0.117 0.000 2.040 150 Y HA -0.316 4.234 4.550 -0.001 0.000 0.275 150 Y C 2.360 178.354 175.900 0.156 0.000 1.171 150 Y CA 1.683 59.852 58.100 0.114 0.000 1.123 150 Y CB -0.997 37.515 38.460 0.087 0.000 0.963 150 Y HN -0.001 nan 8.280 nan 0.000 0.493 151 A N -0.076 122.831 122.820 0.145 0.000 1.927 151 A HA -0.346 3.974 4.320 -0.001 0.000 0.220 151 A C 2.300 180.026 177.584 0.238 0.000 1.185 151 A CA 2.271 54.387 52.037 0.132 0.000 0.639 151 A CB -1.090 18.083 19.000 0.289 0.000 0.820 151 A HN 0.695 nan 8.150 nan 0.000 0.451 152 E N -0.675 119.775 120.200 0.416 0.000 2.051 152 E HA -0.254 4.096 4.350 -0.001 0.000 0.192 152 E C 2.303 178.954 176.600 0.086 0.000 0.991 152 E CA 1.298 57.865 56.400 0.279 0.000 0.799 152 E CB -0.155 29.817 29.700 0.453 0.000 0.748 152 E HN 0.631 nan 8.360 nan 0.000 0.449 153 R N 0.008 120.561 120.500 0.089 0.000 2.080 153 R HA -0.202 4.138 4.340 -0.001 0.000 0.236 153 R C 2.326 178.595 176.300 -0.051 0.000 1.137 153 R CA 1.571 57.701 56.100 0.049 0.000 0.943 153 R CB -0.287 30.078 30.300 0.109 0.000 0.846 153 R HN 0.145 nan 8.270 nan 0.000 0.431 154 L N 0.880 122.004 121.223 -0.166 0.000 1.989 154 L HA -0.160 4.179 4.340 -0.001 0.000 0.211 154 L C 2.660 179.427 176.870 -0.172 0.000 1.071 154 L CA 2.230 56.952 54.840 -0.197 0.000 0.749 154 L CB -1.057 40.823 42.059 -0.298 0.000 0.890 154 L HN 0.352 nan 8.230 nan 0.000 0.431 155 A N -0.704 121.984 122.820 -0.220 0.000 1.917 155 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 155 A C 2.500 179.791 177.584 -0.489 0.000 1.182 155 A CA 2.177 53.988 52.037 -0.376 0.000 0.633 155 A CB -1.014 17.529 19.000 -0.761 0.000 0.819 155 A HN 0.430 nan 8.150 nan 0.000 0.448 156 A N -0.717 121.951 122.820 -0.254 0.000 1.877 156 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 156 A C 2.119 179.600 177.584 -0.173 0.000 1.186 156 A CA 1.740 53.707 52.037 -0.117 0.000 0.620 156 A CB -0.643 18.416 19.000 0.099 0.000 0.822 156 A HN 0.684 nan 8.150 nan 0.000 0.443 157 L N -0.044 121.106 121.223 -0.122 0.000 2.083 157 L HA -0.113 4.227 4.340 -0.001 0.000 0.209 157 L C 2.426 179.217 176.870 -0.131 0.000 1.083 157 L CA 2.705 57.487 54.840 -0.097 0.000 0.752 157 L CB -1.018 41.005 42.059 -0.059 0.000 0.899 157 L HN 0.392 nan 8.230 nan 0.000 0.433 158 T N -1.190 113.268 114.554 -0.159 0.000 2.821 158 T HA -0.227 4.122 4.350 -0.001 0.000 0.267 158 T C 1.681 176.234 174.700 -0.245 0.000 1.046 158 T CA 1.498 63.524 62.100 -0.123 0.000 1.139 158 T CB -0.109 68.751 68.868 -0.013 0.000 0.871 158 T HN 0.419 nan 8.240 nan 0.000 0.454 159 Q N 1.572 121.055 119.800 -0.529 0.000 1.975 159 Q HA -0.114 4.226 4.340 -0.001 0.000 0.205 159 Q C 2.144 177.916 176.000 -0.380 0.000 0.990 159 Q CA 1.738 57.064 55.803 -0.794 0.000 0.845 159 Q CB -0.176 28.029 28.738 -0.888 0.000 0.913 159 Q HN 0.401 nan 8.270 nan 0.000 0.420 160 K N -0.576 119.673 120.400 -0.251 0.000 2.089 160 K HA -0.194 4.126 4.320 -0.001 0.000 0.210 160 K C 2.151 178.683 176.600 -0.115 0.000 1.048 160 K CA 1.527 57.726 56.287 -0.145 0.000 0.926 160 K CB -0.446 31.996 32.500 -0.097 0.000 0.714 160 K HN 0.338 nan 8.250 nan 0.000 0.448 161 C N -0.033 119.202 119.300 -0.109 0.000 2.491 161 C HA 0.076 4.535 4.460 -0.001 0.000 0.277 161 C C 1.582 176.531 174.990 -0.068 0.000 1.455 161 C CA 0.562 59.538 59.018 -0.071 0.000 1.758 161 C CB -1.268 26.440 27.740 -0.052 0.000 1.745 161 C HN 0.813 nan 8.230 nan 0.000 0.558 162 G N -0.183 108.558 108.800 -0.099 0.000 2.141 162 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.231 162 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.231 162 G C 0.036 174.905 174.900 -0.051 0.000 0.984 162 G CA -0.367 44.687 45.100 -0.078 0.000 0.660 162 G HN 0.436 nan 8.290 nan 0.000 0.525 163 L N 0.518 121.716 121.223 -0.041 0.000 2.464 163 L HA 0.228 4.567 4.340 -0.001 0.000 0.264 163 L C 1.335 178.257 176.870 0.086 0.000 1.199 163 L CA 0.222 55.070 54.840 0.013 0.000 0.818 163 L CB 0.284 42.362 42.059 0.031 0.000 1.102 163 L HN 0.044 nan 8.230 nan 0.000 0.473 164 D N 0.777 121.211 120.400 0.056 0.000 2.149 164 D HA 0.061 4.700 4.640 -0.001 0.000 0.201 164 D C 0.879 177.260 176.300 0.135 0.000 0.972 164 D CA 0.875 54.917 54.000 0.069 0.000 0.835 164 D CB 0.452 41.219 40.800 -0.055 0.000 0.966 164 D HN 0.701 nan 8.370 nan 0.000 0.476 165 G N -1.017 107.775 108.800 -0.014 0.000 2.706 165 G HA2 0.517 4.477 3.960 -0.001 0.000 0.307 165 G HA3 0.517 4.477 3.960 -0.001 0.000 0.307 165 G C -1.677 172.860 174.900 -0.605 0.000 1.307 165 G CA -0.349 44.440 45.100 -0.519 0.000 0.790 165 G HN 0.015 nan 8.290 nan 0.000 0.503 166 V N -1.379 118.078 119.914 -0.761 0.000 3.159 166 V HA 0.743 4.862 4.120 -0.001 0.000 0.308 166 V C -0.921 175.022 176.094 -0.252 0.000 1.190 166 V CA -0.641 61.399 62.300 -0.432 0.000 1.037 166 V CB 2.432 33.967 31.823 -0.480 0.000 1.060 166 V HN 0.650 nan 8.190 nan 0.000 0.437 167 V N 2.513 122.346 119.914 -0.134 0.000 2.448 167 V HA 0.749 4.868 4.120 -0.001 0.000 0.295 167 V C -0.241 175.854 176.094 0.001 0.000 1.025 167 V CA -0.171 62.091 62.300 -0.064 0.000 0.859 167 V CB 1.211 33.005 31.823 -0.049 0.000 0.988 167 V HN 1.210 nan 8.190 nan 0.000 0.431 168 C N 1.871 121.188 119.300 0.028 0.000 3.293 168 C HA 0.801 5.260 4.460 -0.001 0.000 0.362 168 C C 0.075 175.069 174.990 0.007 0.000 1.539 168 C CA -0.926 58.120 59.018 0.047 0.000 1.201 168 C CB 1.274 29.089 27.740 0.125 0.000 1.770 168 C HN 0.730 nan 8.230 nan 0.000 0.440 169 S N -0.021 115.666 115.700 -0.021 0.000 2.592 169 S HA 0.510 4.979 4.470 -0.001 0.000 0.271 169 S C 1.222 175.785 174.600 -0.062 0.000 1.326 169 S CA 0.302 58.483 58.200 -0.031 0.000 1.024 169 S CB 1.024 64.204 63.200 -0.034 0.000 0.921 169 S HN 1.956 nan 8.310 nan 0.000 0.527 170 A N 3.180 125.977 122.820 -0.039 0.000 2.172 170 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 170 A C 1.723 179.263 177.584 -0.074 0.000 1.154 170 A CA 0.879 52.890 52.037 -0.044 0.000 0.701 170 A CB -0.449 18.541 19.000 -0.018 0.000 0.789 170 A HN 0.918 nan 8.150 nan 0.000 0.465 171 Q N -0.791 118.958 119.800 -0.085 0.000 2.387 171 Q HA 0.011 4.350 4.340 -0.001 0.000 0.211 171 Q C 0.157 176.056 176.000 -0.167 0.000 0.952 171 Q CA 0.621 56.367 55.803 -0.095 0.000 0.957 171 Q CB 0.070 28.768 28.738 -0.066 0.000 1.002 171 Q HN 0.760 nan 8.270 nan 0.000 0.502 172 E N -0.963 119.076 120.200 -0.268 0.000 2.665 172 E HA 0.144 4.494 4.350 -0.001 0.000 0.225 172 E C 1.132 177.428 176.600 -0.508 0.000 0.922 172 E CA 0.281 56.354 56.400 -0.543 0.000 1.242 172 E CB 0.446 29.578 29.700 -0.947 0.000 1.197 172 E HN 0.239 nan 8.360 nan 0.000 0.581 173 A N 0.884 123.567 122.820 -0.227 0.000 2.234 173 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 173 A C 1.853 179.443 177.584 0.010 0.000 1.167 173 A CA 1.230 53.235 52.037 -0.053 0.000 0.698 173 A CB -0.353 18.634 19.000 -0.023 0.000 0.779 173 A HN 0.126 nan 8.150 nan 0.000 0.475 174 V N -1.257 118.637 119.914 -0.034 0.000 2.599 174 V HA 0.009 4.128 4.120 -0.001 0.000 0.237 174 V C 2.319 178.438 176.094 0.042 0.000 1.081 174 V CA 1.071 63.377 62.300 0.009 0.000 1.107 174 V CB -0.862 30.952 31.823 -0.014 0.000 0.808 174 V HN 0.546 nan 8.190 nan 0.000 0.486 175 R N -0.300 120.208 120.500 0.012 0.000 2.127 175 R HA -0.113 4.226 4.340 -0.001 0.000 0.238 175 R C 2.217 178.653 176.300 0.226 0.000 1.134 175 R CA 1.778 57.922 56.100 0.073 0.000 0.975 175 R CB -0.243 30.089 30.300 0.053 0.000 0.865 175 R HN 0.537 nan 8.270 nan 0.000 0.447 176 F N 0.139 120.125 119.950 0.059 0.000 2.059 176 F HA -0.141 4.386 4.527 -0.001 0.000 0.289 176 F C 2.399 178.311 175.800 0.187 0.000 1.128 176 F CA 0.317 58.434 58.000 0.196 0.000 1.181 176 F CB -0.217 39.002 39.000 0.366 0.000 1.012 176 F HN -0.050 nan 8.300 nan 0.000 0.473 177 K N 0.901 121.531 120.400 0.384 0.000 2.242 177 K HA -0.283 4.036 4.320 -0.001 0.000 0.206 177 K C 1.747 178.440 176.600 0.156 0.000 1.045 177 K CA 1.627 58.061 56.287 0.246 0.000 0.930 177 K CB -0.391 32.198 32.500 0.149 0.000 0.726 177 K HN 0.244 nan 8.250 nan 0.000 0.462 178 Q N -0.195 119.667 119.800 0.102 0.000 1.941 178 Q HA -0.063 4.276 4.340 -0.001 0.000 0.201 178 Q C 1.706 177.673 176.000 -0.054 0.000 0.982 178 Q CA 2.290 58.107 55.803 0.023 0.000 0.839 178 Q CB -0.579 28.165 28.738 0.009 0.000 0.904 178 Q HN 0.076 nan 8.270 nan 0.000 0.427 179 V N 0.261 120.056 119.914 -0.200 0.000 2.867 179 V HA -0.111 4.008 4.120 -0.001 0.000 0.260 179 V C 1.127 176.868 176.094 -0.587 0.000 1.099 179 V CA 1.440 63.456 62.300 -0.474 0.000 1.122 179 V CB -0.673 30.684 31.823 -0.777 0.000 0.708 179 V HN 0.346 nan 8.190 nan 0.000 0.490 180 F N -0.312 119.690 119.950 0.086 0.000 2.746 180 F HA 0.612 5.138 4.527 -0.001 0.000 0.313 180 F C 1.372 177.230 175.800 0.097 0.000 1.095 180 F CA -0.001 58.044 58.000 0.075 0.000 1.224 180 F CB -0.113 39.017 39.000 0.217 0.000 1.060 180 F HN 0.193 nan 8.300 nan 0.000 0.584 181 G N 0.840 109.771 108.800 0.219 0.000 2.758 181 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.686 181 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.686 181 G C 0.275 175.281 174.900 0.178 0.000 1.389 181 G CA -0.560 44.635 45.100 0.158 0.000 0.845 181 G HN 0.008 nan 8.290 nan 0.000 0.572 182 Q N -0.003 119.868 119.800 0.117 0.000 2.439 182 Q HA -0.052 4.287 4.340 -0.001 0.000 0.211 182 Q C 2.295 178.362 176.000 0.111 0.000 0.978 182 Q CA 1.747 57.610 55.803 0.099 0.000 0.897 182 Q CB -0.065 28.710 28.738 0.063 0.000 0.956 182 Q HN 0.741 nan 8.270 nan 0.000 0.483 183 E N 0.138 120.418 120.200 0.134 0.000 2.016 183 E HA -0.038 4.312 4.350 -0.001 0.000 0.190 183 E C 0.293 177.018 176.600 0.209 0.000 0.985 183 E CA 0.052 56.534 56.400 0.136 0.000 0.802 183 E CB -0.331 29.436 29.700 0.111 0.000 0.762 183 E HN 0.335 nan 8.360 nan 0.000 0.448 184 F N 3.246 123.221 119.950 0.041 0.000 2.506 184 F HA -0.050 4.476 4.527 -0.001 0.000 0.353 184 F C 0.546 176.363 175.800 0.027 0.000 1.194 184 F CA -0.334 57.669 58.000 0.005 0.000 1.048 184 F CB 0.070 39.068 39.000 -0.003 0.000 1.160 184 F HN -0.271 nan 8.300 nan 0.000 0.598 185 K N 6.706 127.075 120.400 -0.052 0.000 2.436 185 K HA 0.225 4.545 4.320 -0.001 0.000 0.275 185 K C -0.569 175.871 176.600 -0.266 0.000 0.999 185 K CA -0.003 56.227 56.287 -0.096 0.000 0.980 185 K CB 0.935 33.422 32.500 -0.022 0.000 0.919 185 K HN 0.612 nan 8.250 nan 0.000 0.484 186 L N 2.664 123.828 121.223 -0.097 0.000 2.362 186 L HA 0.438 4.777 4.340 -0.001 0.000 0.275 186 L C -0.753 176.124 176.870 0.012 0.000 0.998 186 L CA -1.158 53.630 54.840 -0.088 0.000 0.820 186 L CB 1.976 44.033 42.059 -0.002 0.000 1.270 186 L HN 0.280 nan 8.230 nan 0.000 0.415 187 V N 1.509 121.408 119.914 -0.025 0.000 2.407 187 V HA 0.435 4.555 4.120 -0.001 0.000 0.291 187 V C -0.043 176.070 176.094 0.031 0.000 1.018 187 V CA -0.438 61.878 62.300 0.027 0.000 0.842 187 V CB 2.136 33.908 31.823 -0.086 0.000 0.996 187 V HN 0.859 nan 8.190 nan 0.000 0.426 188 T N 4.437 119.027 114.554 0.059 0.000 2.786 188 T HA 0.754 5.103 4.350 -0.001 0.000 0.283 188 T C -2.838 171.897 174.700 0.058 0.000 0.992 188 T CA -1.948 60.179 62.100 0.044 0.000 0.954 188 T CB 2.426 71.309 68.868 0.026 0.000 0.934 188 T HN 0.398 nan 8.240 nan 0.000 0.440 189 P HA 0.674 nan 4.420 nan 0.000 0.328 189 P C 0.506 177.826 177.300 0.033 0.000 1.288 189 P CA -0.297 62.835 63.100 0.054 0.000 0.786 189 P CB 0.398 32.132 31.700 0.056 0.000 1.388 190 G N -0.392 108.424 108.800 0.027 0.000 2.324 190 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.292 190 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.292 190 G C -0.460 174.449 174.900 0.016 0.000 1.079 190 G CA -0.395 44.715 45.100 0.018 0.000 1.026 190 G HN 0.343 nan 8.290 nan 0.000 0.506 191 I N 1.246 121.828 120.570 0.021 0.000 2.371 191 I HA 0.371 4.541 4.170 -0.001 0.000 0.282 191 I C 0.293 176.420 176.117 0.017 0.000 1.031 191 I CA -0.670 60.642 61.300 0.021 0.000 1.180 191 I CB 1.002 39.021 38.000 0.031 0.000 1.336 191 I HN 0.107 nan 8.210 nan 0.000 0.467 192 R N 7.706 128.213 120.500 0.012 0.000 2.246 192 R HA 0.390 4.730 4.340 -0.001 0.000 0.332 192 R C -2.479 173.827 176.300 0.010 0.000 0.974 192 R CA -1.740 54.365 56.100 0.009 0.000 0.837 192 R CB 1.634 31.937 30.300 0.005 0.000 1.145 192 R HN 0.270 nan 8.270 nan 0.000 0.467 193 P HA 0.035 nan 4.420 nan 0.000 0.274 193 P C -0.451 176.854 177.300 0.010 0.000 1.470 193 P CA -0.438 62.670 63.100 0.013 0.000 1.001 193 P CB 0.474 32.184 31.700 0.018 0.000 1.332 194 Q N 2.202 122.006 119.800 0.007 0.000 3.174 194 Q HA -0.221 4.118 4.340 -0.001 0.000 0.153 194 Q C 0.571 176.575 176.000 0.006 0.000 1.698 194 Q CA 1.016 56.823 55.803 0.006 0.000 0.327 194 Q CB -1.762 26.979 28.738 0.005 0.000 0.810 194 Q HN 0.783 nan 8.270 nan 0.000 0.397 195 G N 1.682 110.485 108.800 0.004 0.000 2.273 195 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.280 195 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.280 195 G C -0.088 174.814 174.900 0.003 0.000 1.047 195 G CA 0.241 45.343 45.100 0.003 0.000 0.869 195 G HN 1.120 nan 8.290 nan 0.000 0.502 196 S N -0.889 114.813 115.700 0.003 0.000 2.561 196 S HA 0.536 5.005 4.470 -0.001 0.000 0.303 196 S C 0.019 174.619 174.600 -0.001 0.000 1.110 196 S CA -0.511 57.690 58.200 0.002 0.000 1.034 196 S CB 1.390 64.593 63.200 0.004 0.000 1.010 196 S HN 0.459 nan 8.310 nan 0.000 0.482 197 E N 2.840 123.037 120.200 -0.004 0.000 2.465 197 E HA 0.310 4.659 4.350 -0.001 0.000 0.260 197 E C 0.774 177.371 176.600 -0.006 0.000 0.980 197 E CA 0.551 56.947 56.400 -0.006 0.000 0.927 197 E CB 0.872 30.566 29.700 -0.010 0.000 0.934 197 E HN 0.649 nan 8.360 nan 0.000 0.459 198 A N 3.980 126.798 122.820 -0.004 0.000 1.850 198 A HA 0.386 4.705 4.320 -0.001 0.000 0.212 198 A C 1.487 179.068 177.584 -0.005 0.000 1.208 198 A CA 1.311 53.346 52.037 -0.003 0.000 0.609 198 A CB -1.071 17.929 19.000 -0.001 0.000 0.860 198 A HN 1.044 nan 8.150 nan 0.000 0.448 199 G N 0.246 109.042 108.800 -0.006 0.000 2.509 199 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.256 199 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.256 199 G C 0.379 175.277 174.900 -0.003 0.000 1.152 199 G CA 0.780 45.876 45.100 -0.008 0.000 0.951 199 G HN 0.853 nan 8.290 nan 0.000 0.559 200 D N 1.129 121.528 120.400 -0.003 0.000 2.371 200 D HA 0.092 4.731 4.640 -0.001 0.000 0.221 200 D C 1.183 177.487 176.300 0.007 0.000 0.986 200 D CA 1.058 55.059 54.000 0.002 0.000 0.899 200 D CB -0.094 40.708 40.800 0.003 0.000 0.902 200 D HN 0.508 nan 8.370 nan 0.000 0.530 201 Q N 0.089 119.892 119.800 0.005 0.000 2.392 201 Q HA 0.163 4.502 4.340 -0.001 0.000 0.262 201 Q C 0.721 176.726 176.000 0.009 0.000 1.003 201 Q CA 0.209 56.017 55.803 0.008 0.000 0.888 201 Q CB 0.918 29.659 28.738 0.005 0.000 1.260 201 Q HN -0.070 nan 8.270 nan 0.000 0.435 202 R N 1.714 122.221 120.500 0.011 0.000 4.019 202 R HA 0.253 4.593 4.340 -0.001 0.000 0.140 202 R C -0.114 176.190 176.300 0.008 0.000 1.486 202 R CA 0.128 56.234 56.100 0.011 0.000 1.119 202 R CB -0.266 30.043 30.300 0.015 0.000 1.357 202 R HN 0.503 nan 8.270 nan 0.000 0.449 203 R N 2.250 122.756 120.500 0.009 0.000 3.491 203 R HA 0.190 4.529 4.340 -0.001 0.000 0.186 203 R C 0.211 176.510 176.300 -0.001 0.000 1.737 203 R CA 0.248 56.349 56.100 0.002 0.000 1.218 203 R CB -0.868 29.432 30.300 -0.000 0.000 1.301 203 R HN 0.205 nan 8.270 nan 0.000 0.703 207 P HA -0.195 nan 4.420 nan 0.000 0.217 207 P C 1.497 178.803 177.300 0.010 0.000 1.158 207 P CA 1.648 64.758 63.100 0.017 0.000 0.887 207 P CB 0.073 31.786 31.700 0.021 0.000 0.792 208 E N 0.247 120.452 120.200 0.007 0.000 2.002 208 E HA -0.249 4.101 4.350 -0.001 0.000 0.205 208 E C 2.057 178.657 176.600 0.000 0.000 1.020 208 E CA 1.566 57.968 56.400 0.003 0.000 0.856 208 E CB -1.434 28.268 29.700 0.003 0.000 0.788 208 E HN 0.525 nan 8.360 nan 0.000 0.477 209 Q N 0.850 120.650 119.800 -0.000 0.000 2.325 209 Q HA -0.119 4.221 4.340 -0.001 0.000 0.211 209 Q C 2.013 178.010 176.000 -0.005 0.000 0.988 209 Q CA 1.686 57.487 55.803 -0.003 0.000 0.887 209 Q CB -0.445 28.291 28.738 -0.004 0.000 0.915 209 Q HN 0.251 nan 8.270 nan 0.000 0.440 210 A N 1.870 124.689 122.820 -0.002 0.000 1.840 210 A HA -0.114 4.205 4.320 -0.001 0.000 0.214 210 A C 2.101 179.683 177.584 -0.004 0.000 1.198 210 A CA 1.173 53.209 52.037 -0.001 0.000 0.608 210 A CB -0.719 18.285 19.000 0.007 0.000 0.839 210 A HN 0.378 nan 8.150 nan 0.000 0.443 211 L N 0.557 121.778 121.223 -0.004 0.000 2.263 211 L HA -0.140 4.199 4.340 -0.001 0.000 0.216 211 L C 2.226 179.090 176.870 -0.010 0.000 1.111 211 L CA 2.430 57.264 54.840 -0.011 0.000 0.773 211 L CB -0.819 41.233 42.059 -0.011 0.000 0.906 211 L HN 0.311 nan 8.230 nan 0.000 0.439 212 S N 0.086 115.782 115.700 -0.007 0.000 2.345 212 S HA -0.091 4.378 4.470 -0.001 0.000 0.220 212 S C 2.092 176.688 174.600 -0.006 0.000 1.031 212 S CA 1.109 59.305 58.200 -0.006 0.000 0.996 212 S CB -0.745 62.451 63.200 -0.006 0.000 0.882 212 S HN 0.685 nan 8.310 nan 0.000 0.445 213 A N 0.481 123.297 122.820 -0.007 0.000 2.076 213 A HA 0.278 4.597 4.320 -0.001 0.000 0.220 213 A C 1.805 179.392 177.584 0.004 0.000 1.160 213 A CA 1.582 53.615 52.037 -0.006 0.000 0.653 213 A CB -0.921 18.069 19.000 -0.017 0.000 0.801 213 A HN 1.125 nan 8.150 nan 0.000 0.455 214 G N -1.843 106.958 108.800 0.001 0.000 2.154 214 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.186 214 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.186 214 G C 0.397 175.298 174.900 0.002 0.000 1.000 214 G CA 0.321 45.423 45.100 0.004 0.000 0.664 214 G HN 1.812 nan 8.290 nan 0.000 0.513 215 V N -0.760 119.153 119.914 -0.001 0.000 2.720 215 V HA 0.386 4.506 4.120 -0.001 0.000 0.307 215 V C 1.230 177.304 176.094 -0.033 0.000 1.071 215 V CA 1.471 63.772 62.300 0.003 0.000 1.199 215 V CB 0.763 32.593 31.823 0.012 0.000 0.900 215 V HN 0.207 nan 8.190 nan 0.000 0.494 216 D N 2.873 123.255 120.400 -0.030 0.000 2.123 216 D HA 0.142 4.781 4.640 -0.001 0.000 0.200 216 D C -0.127 175.931 176.300 -0.403 0.000 0.976 216 D CA 2.003 55.896 54.000 -0.180 0.000 0.831 216 D CB -0.037 40.747 40.800 -0.027 0.000 0.974 216 D HN 0.773 nan 8.370 nan 0.000 0.469 220 I N 3.765 124.381 120.570 0.077 0.000 2.339 220 I HA 0.732 4.901 4.170 -0.001 0.000 0.290 220 I C 1.115 177.250 176.117 0.029 0.000 0.994 220 I CA 0.740 62.071 61.300 0.051 0.000 1.191 220 I CB 1.702 39.737 38.000 0.059 0.000 1.343 220 I HN 0.674 nan 8.210 nan 0.000 0.458 221 G N 4.913 113.717 108.800 0.007 0.000 2.593 221 G HA2 0.093 4.053 3.960 -0.001 0.000 0.212 221 G HA3 0.093 4.053 3.960 -0.001 0.000 0.212 221 G C 1.320 176.184 174.900 -0.060 0.000 1.934 221 G CA -0.075 45.009 45.100 -0.026 0.000 0.861 221 G HN 0.473 nan 8.290 nan 0.000 0.629 222 R N 0.962 121.425 120.500 -0.061 0.000 2.081 222 R HA -0.031 4.309 4.340 -0.001 0.000 0.235 222 R C -0.019 176.253 176.300 -0.047 0.000 1.131 222 R CA 1.607 57.661 56.100 -0.077 0.000 0.960 222 R CB -1.022 29.238 30.300 -0.067 0.000 0.856 222 R HN 0.281 nan 8.270 nan 0.000 0.436 223 P HA -0.229 nan 4.420 nan 0.000 0.220 223 P C 1.100 178.409 177.300 0.017 0.000 1.155 223 P CA 1.405 64.507 63.100 0.002 0.000 0.880 223 P CB 0.095 31.803 31.700 0.013 0.000 0.790 224 V N -1.315 118.610 119.914 0.019 0.000 2.599 224 V HA -0.106 4.013 4.120 -0.001 0.000 0.245 224 V C 2.321 178.438 176.094 0.039 0.000 1.046 224 V CA 2.287 64.626 62.300 0.064 0.000 1.065 224 V CB -1.465 30.419 31.823 0.101 0.000 0.703 224 V HN 0.263 nan 8.190 nan 0.000 0.464 225 T N -2.671 111.837 114.554 -0.078 0.000 3.054 225 T HA -0.022 4.327 4.350 -0.001 0.000 0.259 225 T C 1.296 175.921 174.700 -0.126 0.000 1.092 225 T CA 0.469 62.473 62.100 -0.160 0.000 1.121 225 T CB -0.046 68.604 68.868 -0.363 0.000 0.912 225 T HN 0.424 nan 8.240 nan 0.000 0.489 226 Q N 2.074 121.820 119.800 -0.090 0.000 2.268 226 Q HA 0.315 4.655 4.340 -0.001 0.000 0.289 226 Q C -0.448 175.539 176.000 -0.021 0.000 0.893 226 Q CA -0.434 55.328 55.803 -0.068 0.000 1.057 226 Q CB 0.454 29.147 28.738 -0.076 0.000 1.173 226 Q HN 0.621 nan 8.270 nan 0.000 0.449 227 S N -1.872 113.833 115.700 0.009 0.000 2.614 227 S HA 0.351 4.821 4.470 -0.001 0.000 0.288 227 S C -0.285 174.344 174.600 0.049 0.000 1.137 227 S CA -0.834 57.383 58.200 0.028 0.000 0.992 227 S CB 1.899 65.121 63.200 0.038 0.000 1.026 227 S HN 0.102 nan 8.310 nan 0.000 0.486 228 V N 2.718 122.656 119.914 0.039 0.000 2.843 228 V HA 0.132 4.252 4.120 -0.001 0.000 0.305 228 V C 0.446 176.576 176.094 0.060 0.000 1.120 228 V CA 1.340 63.668 62.300 0.046 0.000 1.254 228 V CB -0.232 31.611 31.823 0.033 0.000 0.901 228 V HN 1.283 nan 8.190 nan 0.000 0.503 229 D N 5.650 126.092 120.400 0.069 0.000 3.142 229 D HA -0.130 4.509 4.640 -0.001 0.000 0.221 229 D C -1.337 175.021 176.300 0.096 0.000 1.193 229 D CA 0.845 54.888 54.000 0.072 0.000 0.900 229 D CB 0.101 40.928 40.800 0.045 0.000 0.886 229 D HN 0.603 nan 8.370 nan 0.000 0.399 230 P HA -0.140 nan 4.420 nan 0.000 0.216 230 P C 1.429 178.853 177.300 0.206 0.000 1.153 230 P CA 1.626 64.872 63.100 0.243 0.000 0.844 230 P CB -0.090 31.872 31.700 0.437 0.000 0.787 231 A N 0.234 123.104 122.820 0.083 0.000 1.927 231 A HA -0.294 4.025 4.320 -0.001 0.000 0.220 231 A C 2.512 180.099 177.584 0.005 0.000 1.185 231 A CA 2.558 54.556 52.037 -0.066 0.000 0.639 231 A CB -1.675 17.252 19.000 -0.122 0.000 0.820 231 A HN 0.174 nan 8.150 nan 0.000 0.451 232 Q N -0.588 119.230 119.800 0.030 0.000 1.993 232 Q HA -0.122 4.217 4.340 -0.001 0.000 0.202 232 Q C 2.117 178.145 176.000 0.047 0.000 0.984 232 Q CA 2.667 58.488 55.803 0.030 0.000 0.837 232 Q CB -0.978 27.778 28.738 0.031 0.000 0.902 232 Q HN 0.618 nan 8.270 nan 0.000 0.423 233 T N 1.630 116.225 114.554 0.069 0.000 2.822 233 T HA -0.161 4.188 4.350 -0.001 0.000 0.270 233 T C 1.543 176.293 174.700 0.083 0.000 1.064 233 T CA 1.110 63.255 62.100 0.074 0.000 1.131 233 T CB -0.244 68.677 68.868 0.088 0.000 0.858 233 T HN 0.203 nan 8.240 nan 0.000 0.483 234 L N 1.102 122.387 121.223 0.103 0.000 2.007 234 L HA -0.028 4.311 4.340 -0.001 0.000 0.205 234 L C 2.570 179.477 176.870 0.062 0.000 1.073 234 L CA 1.821 56.724 54.840 0.106 0.000 0.744 234 L CB -0.690 41.448 42.059 0.132 0.000 0.898 234 L HN 0.200 nan 8.230 nan 0.000 0.435 235 K N -0.177 120.247 120.400 0.039 0.000 2.074 235 K HA -0.233 4.086 4.320 -0.001 0.000 0.209 235 K C 1.891 178.506 176.600 0.024 0.000 1.048 235 K CA 1.583 57.884 56.287 0.022 0.000 0.926 235 K CB -0.019 32.487 32.500 0.010 0.000 0.713 235 K HN 0.428 nan 8.250 nan 0.000 0.444 236 A N 1.925 124.763 122.820 0.029 0.000 1.829 236 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 236 A C 2.103 179.703 177.584 0.027 0.000 1.207 236 A CA 1.952 54.005 52.037 0.026 0.000 0.622 236 A CB -0.895 18.123 19.000 0.030 0.000 0.846 236 A HN 0.374 nan 8.150 nan 0.000 0.447 237 I N 0.202 120.794 120.570 0.037 0.000 2.300 237 I HA -0.341 3.828 4.170 -0.001 0.000 0.252 237 I C 2.228 178.363 176.117 0.030 0.000 1.119 237 I CA 1.344 62.665 61.300 0.036 0.000 1.384 237 I CB -0.801 37.228 38.000 0.049 0.000 1.062 237 I HN 0.408 nan 8.210 nan 0.000 0.426 238 N N 1.348 120.067 118.700 0.031 0.000 2.047 238 N HA -0.125 4.614 4.740 -0.001 0.000 0.193 238 N C 2.054 177.571 175.510 0.012 0.000 1.055 238 N CA 1.777 54.840 53.050 0.022 0.000 0.847 238 N CB -0.432 38.067 38.487 0.020 0.000 1.038 238 N HN 0.341 nan 8.380 nan 0.000 0.427 239 A N 1.228 124.054 122.820 0.011 0.000 1.903 239 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 239 A C 2.457 180.044 177.584 0.006 0.000 1.191 239 A CA 2.439 54.480 52.037 0.006 0.000 0.638 239 A CB -1.049 17.954 19.000 0.006 0.000 0.823 239 A HN 0.383 nan 8.150 nan 0.000 0.451 240 S N -0.266 115.440 115.700 0.010 0.000 2.413 240 S HA -0.162 4.307 4.470 -0.001 0.000 0.237 240 S C 1.035 175.639 174.600 0.007 0.000 1.044 240 S CA 1.460 59.666 58.200 0.009 0.000 1.024 240 S CB -0.495 62.714 63.200 0.014 0.000 0.829 240 S HN 0.485 nan 8.310 nan 0.000 0.475 241 L N 1.553 122.780 121.223 0.007 0.000 3.035 241 L HA 0.312 4.652 4.340 -0.001 0.000 0.232 241 L C 0.335 177.203 176.870 -0.003 0.000 1.341 241 L CA -0.096 54.745 54.840 0.002 0.000 1.177 241 L CB -0.413 41.648 42.059 0.004 0.000 1.555 241 L HN 0.249 nan 8.230 nan 0.000 0.473 242 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 242 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 242 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 242 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 242 Q HN 0.000 nan 8.270 nan 0.000 0.481