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_F 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 2.153 116.648 114.554 -0.098 0.000 2.919 13 T HA 0.586 4.936 4.350 -0.001 0.000 0.282 13 T C 0.133 174.803 174.700 -0.051 0.000 1.020 13 T CA -0.160 61.892 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 -0.025 53.004 53.050 -0.035 0.000 0.866 14 N CB 0.781 39.249 38.487 -0.031 0.000 1.206 14 N HN 0.635 nan 8.380 nan 0.000 0.478 15 S N 2.998 118.686 115.700 -0.021 0.000 2.549 15 S HA 0.116 4.586 4.470 -0.001 0.000 0.286 15 S C -1.697 172.901 174.600 -0.005 0.000 1.314 15 S CA -0.809 57.386 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 0.130 nan 4.420 nan 0.000 0.255 16 P C -0.484 176.879 177.300 0.106 0.000 1.357 16 P CA -0.000 63.070 63.100 -0.050 0.000 0.839 16 P CB -0.060 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 33.916 31.823 0.097 0.000 0.983 17 V HN -0.169 nan 8.190 nan 0.000 0.459 18 V N 5.661 125.672 119.914 0.162 0.000 2.444 18 V HA 0.406 4.526 4.120 -0.001 0.000 0.294 18 V C -0.182 176.001 176.094 0.149 0.000 1.022 18 V CA -0.688 61.710 62.300 0.162 0.000 0.850 18 V CB 1.842 33.795 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 0.548 4.667 4.120 -0.001 0.000 0.275 19 V C 0.849 176.979 176.094 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 6.623 129.467 122.820 0.039 0.000 2.444 20 A HA 0.438 4.758 4.320 -0.001 0.000 0.287 20 A C 0.153 177.750 177.584 0.022 0.000 1.195 20 A CA -0.213 51.841 52.037 0.030 0.000 0.858 20 A CB -0.448 18.562 19.000 0.016 0.000 1.117 20 A HN 0.860 nan 8.150 nan 0.000 0.521 21 L N 3.406 124.670 121.223 0.069 0.000 2.395 21 L HA 0.139 4.479 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 -0.222 54.723 54.840 0.176 0.000 1.093 21 L CB -0.178 41.969 42.059 0.148 0.000 1.349 21 L HN 0.548 nan 8.230 nan 0.000 0.427 22 D N 1.460 121.961 120.400 0.169 0.000 3.133 22 D HA 0.178 4.818 4.640 -0.001 0.000 0.288 22 D C -0.352 175.999 176.300 0.086 0.000 1.346 22 D CA -0.093 53.969 54.000 0.103 0.000 0.934 22 D CB 0.011 40.816 40.800 0.007 0.000 1.042 22 D HN 0.118 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 1.488 177.454 175.900 0.110 0.000 1.190 23 Y CA -0.582 57.540 58.100 0.036 0.000 1.215 23 Y CB 0.818 39.271 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 0.197 4.752 4.556 -0.002 0.000 0.282 24 H C -0.679 174.761 175.328 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 -0.575 118.265 118.700 0.233 0.000 2.369 25 N HA 0.152 4.892 4.740 -0.001 0.000 0.287 25 N C 0.502 175.910 175.510 -0.170 0.000 1.067 25 N CA -0.618 52.491 53.050 0.099 0.000 0.888 25 N CB 1.205 39.757 38.487 0.109 0.000 1.616 25 N HN -0.024 nan 8.380 nan 0.000 0.482 26 R N 1.806 121.995 120.500 -0.519 0.000 2.073 26 R HA -0.098 4.241 4.340 -0.001 0.000 0.234 26 R C 0.299 176.386 176.300 -0.354 0.000 1.134 26 R CA 1.806 57.423 56.100 -0.805 0.000 0.952 26 R CB -0.032 29.646 30.300 -1.037 0.000 0.850 26 R HN 0.688 nan 8.270 nan 0.000 0.433 27 D N 0.406 120.683 120.400 -0.204 0.000 2.084 27 D HA -0.187 4.453 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 1.110 55.048 54.000 -0.103 0.000 0.826 27 D CB -0.521 40.247 40.800 -0.053 0.000 0.971 27 D HN 0.223 nan 8.370 nan 0.000 0.453 28 D N 0.598 120.982 120.400 -0.027 0.000 2.157 28 D HA -0.203 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 1.701 55.745 54.000 0.074 0.000 0.854 28 D CB -0.065 40.879 40.800 0.240 0.000 0.936 28 D HN 0.150 nan 8.370 nan 0.000 0.446 29 A N 0.440 122.987 122.820 -0.455 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 0.754 52.189 52.037 -1.003 0.000 0.611 29 A CB -0.861 17.642 19.000 -0.829 0.000 0.832 29 A HN 0.306 nan 8.150 nan 0.000 0.442 30 L N -0.560 120.567 121.223 -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 0.512 nan 8.230 nan 0.000 0.437 31 A N 0.458 123.261 122.820 -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 1.854 53.902 52.037 0.019 0.000 0.621 31 A CB -1.107 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 1.068 120.980 119.950 -0.064 0.000 2.085 32 F HA -0.272 4.255 4.527 -0.000 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 38.523 39.000 0.009 0.000 0.983 32 F HN 0.047 nan 8.300 nan 0.000 0.482 33 V N 0.819 120.790 119.914 0.095 0.000 2.282 33 V HA -0.367 3.752 4.120 -0.001 0.000 0.249 33 V C 2.129 178.178 176.094 -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 30.829 31.823 -0.133 0.000 0.645 33 V HN 0.367 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 55.168 54.000 -0.018 0.000 0.847 34 D CB -0.234 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 0.320 120.642 120.400 -0.131 0.000 2.147 35 K HA -0.026 4.293 4.320 -0.001 0.000 0.205 35 K C 1.613 178.108 176.600 -0.176 0.000 1.049 35 K CA 0.538 56.729 56.287 -0.159 0.000 0.936 35 K CB 0.105 32.477 32.500 -0.213 0.000 0.722 35 K HN 0.348 nan 8.250 nan 0.000 0.446 36 I N -2.674 117.766 120.570 -0.216 0.000 3.660 36 I HA 0.343 4.512 4.170 -0.001 0.000 0.285 36 I C -0.510 175.642 176.117 0.060 0.000 1.266 36 I CA -0.941 60.294 61.300 -0.108 0.000 0.987 36 I CB 1.242 39.140 38.000 -0.170 0.000 1.417 36 I HN -0.187 nan 8.210 nan 0.000 0.590 37 D N 0.224 120.658 120.400 0.058 0.000 2.837 37 D HA 0.309 4.948 4.640 -0.001 0.000 0.220 37 D C -2.453 173.666 176.300 -0.302 0.000 1.236 37 D CA -1.534 52.389 54.000 -0.129 0.000 0.838 37 D CB 2.713 43.435 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 1.758 64.410 63.100 -0.748 0.000 0.958 38 P CB -0.017 31.251 31.700 -0.720 0.000 0.788 39 R N -0.048 120.322 120.500 -0.217 0.000 2.174 39 R HA -0.239 4.100 4.340 -0.001 0.000 0.253 39 R C 1.354 177.615 176.300 -0.066 0.000 1.165 39 R CA 2.324 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 -0.261 120.114 120.400 -0.043 0.000 2.137 40 D HA -0.028 4.612 4.640 -0.001 0.000 0.202 40 D C 1.210 177.541 176.300 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 -1.523 117.831 119.300 0.091 0.000 3.211 41 C HA 0.610 5.069 4.460 -0.001 0.000 0.350 41 C C -1.102 173.979 174.990 0.151 0.000 1.413 41 C CA -1.345 57.742 59.018 0.115 0.000 1.203 41 C CB 1.844 29.681 27.740 0.161 0.000 1.506 41 C HN -0.022 nan 8.230 nan 0.000 0.448 42 R N 0.350 120.904 120.500 0.090 0.000 2.732 42 R HA 0.833 5.172 4.340 -0.001 0.000 0.278 42 R C -1.127 175.232 176.300 0.098 0.000 0.976 42 R CA -0.611 55.510 56.100 0.035 0.000 0.963 42 R CB 1.455 31.610 30.300 -0.241 0.000 1.150 42 R HN 0.671 nan 8.270 nan 0.000 0.478 43 L N 1.542 122.812 121.223 0.077 0.000 2.334 43 L HA 0.481 4.820 4.340 -0.001 0.000 0.275 43 L C -0.005 176.942 176.870 0.128 0.000 1.036 43 L CA -0.614 54.253 54.840 0.044 0.000 0.807 43 L CB 1.375 43.361 42.059 -0.123 0.000 1.231 43 L HN 0.419 nan 8.230 nan 0.000 0.438 44 K N 2.628 123.101 120.400 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 55.851 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 0.377 nan 8.250 nan 0.000 0.437 45 V N 3.252 123.180 119.914 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 33.266 31.823 0.254 0.000 0.990 45 V HN 0.962 nan 8.190 nan 0.000 0.474 46 G N 2.689 111.493 108.800 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 0.282 175.189 174.900 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 -0.092 120.293 120.400 -0.025 0.000 2.015 47 K HA -0.129 4.191 4.320 -0.001 0.000 0.216 47 K C 1.475 178.114 176.600 0.065 0.000 1.052 47 K CA 1.692 57.997 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 2.447 117.031 114.554 0.050 0.000 2.977 51 T HA -0.039 4.311 4.350 -0.001 0.000 0.271 51 T C 1.721 176.244 174.700 -0.296 0.000 1.105 51 T CA 1.740 63.799 62.100 -0.067 0.000 1.116 51 T CB -0.153 68.690 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 0.303 4.642 4.340 -0.001 0.000 0.207 52 L C 1.115 177.178 176.870 -1.346 0.000 1.070 52 L CA 0.783 54.983 54.840 -1.068 0.000 0.820 52 L CB 0.149 41.253 42.059 -1.591 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 -0.000 0.000 0.315 53 F C 1.414 177.033 175.800 -0.301 0.000 1.102 53 F CA -0.063 57.782 58.000 -0.258 0.000 1.204 53 F CB 0.023 38.839 39.000 -0.307 0.000 1.052 53 F HN 0.046 nan 8.300 nan 0.000 0.551 54 G N 2.647 111.140 108.800 -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 -1.555 172.816 174.900 -0.881 0.000 1.333 54 G CA -0.118 44.440 45.100 -0.904 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 1.419 178.751 177.300 0.053 0.000 1.158 55 P CA 1.604 64.717 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 0.128 119.934 119.800 0.010 0.000 2.061 56 Q HA -0.177 4.163 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 -1.506 27.266 28.738 0.056 0.000 0.902 56 Q HN 0.166 nan 8.270 nan 0.000 0.421 57 F N -0.527 119.415 119.950 -0.014 0.000 2.216 57 F HA -0.108 4.420 4.527 0.001 0.000 0.300 57 F C 1.722 177.534 175.800 0.020 0.000 1.085 57 F CA 0.946 58.941 58.000 -0.007 0.000 1.326 57 F CB -0.126 38.891 39.000 0.028 0.000 1.027 57 F HN -0.030 nan 8.300 nan 0.000 0.497 58 V N 0.873 120.820 119.914 0.054 0.000 2.515 58 V HA -0.230 3.889 4.120 -0.001 0.000 0.250 58 V C 2.440 178.506 176.094 -0.047 0.000 1.058 58 V CA 1.833 64.133 62.300 -0.001 0.000 1.064 58 V CB -0.612 31.327 31.823 0.193 0.000 0.675 58 V HN 0.270 nan 8.190 nan 0.000 0.461 59 R N -0.070 120.425 120.500 -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 1.415 57.513 56.100 -0.002 0.000 0.970 59 R CB -0.270 30.044 30.300 0.025 0.000 0.864 59 R HN 0.606 nan 8.270 nan 0.000 0.440 60 E N 0.975 121.111 120.200 -0.107 0.000 2.051 60 E HA -0.169 4.181 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 1.119 57.438 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 1.147 55.824 54.840 -0.271 0.000 0.759 61 L CB -0.381 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 -0.698 119.089 119.800 -0.021 0.000 2.187 62 Q HA -0.192 4.148 4.340 -0.001 0.000 0.199 62 Q C 2.206 178.232 176.000 0.044 0.000 0.957 62 Q CA 0.728 56.559 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 1.205 177.222 176.000 0.029 0.000 0.976 63 Q CA 1.388 57.200 55.803 0.015 0.000 0.858 63 Q CB 0.179 28.917 28.738 0.000 0.000 0.907 63 Q HN 0.179 nan 8.270 nan 0.000 0.433 64 R N -1.644 118.897 120.500 0.068 0.000 2.313 64 R HA 0.164 4.504 4.340 -0.001 0.000 0.199 64 R C 0.971 177.313 176.300 0.069 0.000 0.958 64 R CA 0.598 56.765 56.100 0.112 0.000 1.047 64 R CB 0.275 30.719 30.300 0.239 0.000 0.955 64 R HN 0.399 nan 8.270 nan 0.000 0.481 65 G N 0.476 109.307 108.800 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 -0.324 44.744 45.100 -0.055 0.000 0.627 65 G HN 0.187 nan 8.290 nan 0.000 0.522 66 F N 1.734 121.644 119.950 -0.067 0.000 2.440 66 F HA 0.508 5.035 4.527 0.000 0.000 0.323 66 F C 0.724 176.472 175.800 -0.088 0.000 1.192 66 F CA -0.311 57.639 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 1.757 122.193 120.400 0.059 0.000 2.280 67 D HA 0.312 4.952 4.640 -0.001 0.000 0.243 67 D C -0.190 176.148 176.300 0.062 0.000 1.129 67 D CA -0.076 53.882 54.000 -0.069 0.000 0.848 67 D CB 0.807 41.240 40.800 -0.612 0.000 1.107 67 D HN 0.047 nan 8.370 nan 0.000 0.471 68 I N 2.100 122.795 120.570 0.207 0.000 2.498 68 I HA 0.318 4.488 4.170 -0.001 0.000 0.301 68 I C -0.152 176.229 176.117 0.439 0.000 0.984 68 I CA -0.917 60.529 61.300 0.243 0.000 1.204 68 I CB 0.804 38.898 38.000 0.157 0.000 1.362 68 I HN 0.213 nan 8.210 nan 0.000 0.471 69 F N 7.285 127.356 119.950 0.202 0.000 2.366 69 F HA 0.426 4.953 4.527 0.000 0.000 0.366 69 F C -0.877 174.935 175.800 0.020 0.000 1.096 69 F CA -1.787 56.304 58.000 0.152 0.000 1.060 69 F CB 0.913 40.022 39.000 0.181 0.000 1.282 69 F HN 0.252 nan 8.300 nan 0.000 0.450 70 L N 6.244 127.505 121.223 0.063 0.000 2.407 70 L HA 0.240 4.579 4.340 -0.001 0.000 0.282 70 L C -0.499 176.029 176.870 -0.570 0.000 1.110 70 L CA 0.353 55.050 54.840 -0.239 0.000 0.863 70 L CB -0.054 41.893 42.059 -0.186 0.000 1.207 70 L HN 0.648 nan 8.230 nan 0.000 0.454 71 D N 4.643 124.579 120.400 -0.773 0.000 2.493 71 D HA 0.226 4.865 4.640 -0.001 0.000 0.235 71 D C 0.352 176.326 176.300 -0.542 0.000 1.117 71 D CA -0.037 53.440 54.000 -0.871 0.000 0.930 71 D CB 0.227 40.401 40.800 -1.042 0.000 1.010 71 D HN 0.637 nan 8.370 nan 0.000 0.514 72 L N 2.150 123.010 121.223 -0.605 0.000 2.766 72 L HA 0.243 4.583 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 1.460 121.597 120.400 -0.439 0.000 3.540 73 K HA -0.204 4.116 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 0.370 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 0.171 nan 8.250 nan 0.000 0.450 74 F N 0.901 120.878 119.950 0.045 0.000 2.635 74 F HA -0.105 4.421 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 2.666 121.904 119.070 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 29.962 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 0.234 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 -1.146 119.430 120.570 0.011 0.000 2.638 77 I HA 0.251 4.421 4.170 -0.001 0.000 0.286 77 I C -1.755 174.382 176.117 0.033 0.000 1.088 77 I CA -1.439 59.873 61.300 0.018 0.000 1.397 77 I CB 0.652 38.655 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 0.044 0.000 1.158 78 P CA 1.777 64.901 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 1.546 177.155 175.510 0.166 0.000 1.037 79 N CA 2.123 55.242 53.050 0.116 0.000 0.851 79 N CB -0.416 38.131 38.487 0.099 0.000 1.027 79 N HN 0.085 nan 8.380 nan 0.000 0.422 80 T N 1.244 115.839 114.554 0.068 0.000 2.684 80 T HA -0.127 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 1.473 63.580 62.100 0.012 0.000 1.148 80 T CB -0.568 68.275 68.868 -0.041 0.000 0.863 80 T HN 0.442 nan 8.240 nan 0.000 0.436 81 A N 1.841 124.640 122.820 -0.035 0.000 1.869 81 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 81 A C 2.702 180.244 177.584 -0.070 0.000 1.203 81 A CA 2.504 54.508 52.037 -0.055 0.000 0.638 81 A CB -1.443 17.583 19.000 0.043 0.000 0.831 81 A HN 0.554 nan 8.150 nan 0.000 0.450 82 A N -1.609 121.193 122.820 -0.030 0.000 1.908 82 A HA -0.247 4.072 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 1.802 53.797 52.037 -0.071 0.000 0.627 82 A CB -1.028 17.912 19.000 -0.099 0.000 0.818 82 A HN 0.730 nan 8.150 nan 0.000 0.445 83 H N -0.672 118.361 119.070 -0.063 0.000 2.357 83 H HA -0.043 4.513 4.556 -0.000 0.000 0.301 83 H C 2.618 177.877 175.328 -0.116 0.000 1.082 83 H CA 1.447 57.460 56.048 -0.059 0.000 1.342 83 H CB -0.366 29.359 29.762 -0.061 0.000 1.389 83 H HN 0.546 nan 8.280 nan 0.000 0.511 84 A N 0.751 123.472 122.820 -0.166 0.000 1.858 84 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 84 A C 2.851 180.306 177.584 -0.214 0.000 1.190 84 A CA 1.699 53.453 52.037 -0.472 0.000 0.617 84 A CB -1.025 17.151 19.000 -1.374 0.000 0.827 84 A HN 0.199 nan 8.150 nan 0.000 0.443 85 V N -0.075 119.788 119.914 -0.084 0.000 2.282 85 V HA -0.328 3.792 4.120 -0.001 0.000 0.249 85 V C 3.053 179.140 176.094 -0.013 0.000 1.057 85 V CA 2.254 64.621 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 -0.457 122.343 122.820 -0.032 0.000 1.969 86 A HA -0.055 4.265 4.320 -0.001 0.000 0.218 86 A C 2.387 179.953 177.584 -0.031 0.000 1.169 86 A CA 1.845 53.855 52.037 -0.045 0.000 0.635 86 A CB -0.662 18.443 19.000 0.176 0.000 0.810 86 A HN 0.602 nan 8.150 nan 0.000 0.445 87 A N -0.194 122.646 122.820 0.033 0.000 1.972 87 A HA 0.182 4.502 4.320 -0.001 0.000 0.219 87 A C 2.418 180.032 177.584 0.050 0.000 1.169 87 A CA 1.914 53.992 52.037 0.069 0.000 0.635 87 A CB -0.766 18.280 19.000 0.077 0.000 0.810 87 A HN 0.948 nan 8.150 nan 0.000 0.446 88 A N -0.158 122.681 122.820 0.031 0.000 1.872 88 A HA 0.267 4.587 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 1.673 53.720 52.037 0.017 0.000 0.614 88 A CB -1.011 18.022 19.000 0.056 0.000 0.826 88 A HN 1.055 nan 8.150 nan 0.000 0.442 89 A N -0.134 122.508 122.820 -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 -0.380 0.000 1.164 89 A CA 1.877 53.551 52.037 -0.605 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 -0.403 119.910 120.400 -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 -0.194 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 -0.024 121.235 121.223 0.060 0.000 2.191 91 L HA -0.110 4.229 4.340 -0.001 0.000 0.212 91 L C 1.566 178.481 176.870 0.075 0.000 1.103 91 L CA 1.270 56.163 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 0.247 nan 8.230 nan 0.000 0.438 92 G N -0.661 108.165 108.800 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 45.338 45.100 0.054 0.000 0.641 92 G HN 0.374 nan 8.290 nan 0.000 0.527 93 V N -1.768 118.190 119.914 0.072 0.000 3.083 93 V HA 0.436 4.556 4.120 -0.001 0.000 0.303 93 V C 1.096 177.267 176.094 0.129 0.000 1.151 93 V CA 0.149 62.520 62.300 0.119 0.000 1.275 93 V CB 0.535 32.417 31.823 0.097 0.000 0.950 93 V HN 0.960 nan 8.190 nan 0.000 0.506 97 N N 1.886 120.522 118.700 -0.107 0.000 2.487 97 N HA 0.830 5.570 4.740 -0.001 0.000 0.292 97 N C -1.264 174.097 175.510 -0.247 0.000 1.108 97 N CA -0.065 52.889 53.050 -0.161 0.000 0.956 97 N CB 1.947 40.270 38.487 -0.274 0.000 1.176 97 N HN 0.576 nan 8.380 nan 0.000 0.484 98 V N 1.748 121.574 119.914 -0.147 0.000 3.077 98 V HA 0.154 4.273 4.120 -0.001 0.000 0.299 98 V C -1.091 174.941 176.094 -0.103 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 56.501 56.048 -0.196 0.000 1.406 99 H CB 2.062 31.539 29.762 -0.475 0.000 1.442 99 H HN 0.852 nan 8.280 nan 0.000 0.482 100 A N 3.225 126.022 122.820 -0.038 0.000 1.972 100 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 100 A C 2.128 179.686 177.584 -0.044 0.000 1.169 100 A CA 1.538 53.546 52.037 -0.048 0.000 0.635 100 A CB -0.305 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 4.456 4.470 -0.001 0.000 0.245 101 S C 1.583 176.212 174.600 0.049 0.000 0.976 101 S CA 0.719 58.902 58.200 -0.028 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 0.872 109.681 108.800 0.015 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 -0.090 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 1.342 124.176 122.820 0.024 0.000 1.858 104 A HA 0.103 4.422 4.320 -0.001 0.000 0.216 104 A C 1.911 179.504 177.584 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 0.964 nan 8.150 nan 0.000 0.443 109 A N 1.823 124.648 122.820 0.009 0.000 1.883 109 A HA 0.277 4.597 4.320 -0.001 0.000 0.217 109 A C 2.492 180.078 177.584 0.003 0.000 1.186 109 A CA 2.507 54.547 52.037 0.005 0.000 0.624 109 A CB -1.173 17.834 19.000 0.012 0.000 0.822 109 A HN 0.717 nan 8.150 nan 0.000 0.444 110 A N -0.241 122.588 122.820 0.015 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 0.021 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 -0.064 120.441 120.500 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 2.263 58.365 56.100 0.005 0.000 0.935 111 R CB -0.464 29.833 30.300 -0.004 0.000 0.853 111 R HN 0.672 nan 8.270 nan 0.000 0.433 112 E N -0.225 119.981 120.200 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 1.379 57.786 56.400 0.012 0.000 0.805 112 E CB -0.236 29.464 29.700 -0.000 0.000 0.744 112 E HN 0.562 nan 8.360 nan 0.000 0.451 113 A N 0.556 123.390 122.820 0.023 0.000 2.139 113 A HA -0.174 4.145 4.320 -0.001 0.000 0.221 113 A C 1.993 179.685 177.584 0.180 0.000 1.159 113 A CA 1.115 53.182 52.037 0.050 0.000 0.662 113 A CB -0.409 18.592 19.000 0.001 0.000 0.796 113 A HN 0.179 nan 8.150 nan 0.000 0.463 114 L N -1.431 119.881 121.223 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 0.270 0.000 1.088 114 L CA 0.128 55.112 54.840 0.240 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 0.981 120.972 119.914 0.129 0.000 2.370 115 V HA -0.228 3.892 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 2.063 64.407 62.300 0.074 0.000 1.061 115 V CB -1.607 30.233 31.823 0.028 0.000 0.656 115 V HN 0.367 nan 8.190 nan 0.000 0.455 116 P HA -0.102 nan 4.420 nan 0.000 0.223 116 P C 1.130 178.241 177.300 -0.317 0.000 1.144 116 P CA 1.406 64.379 63.100 -0.211 0.000 0.783 116 P CB -0.106 31.366 31.700 -0.381 0.000 0.771 117 F N -2.262 117.686 119.950 -0.005 0.000 2.731 117 F HA 0.322 4.849 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 -0.907 38.096 39.000 0.005 0.000 1.100 117 F HN -0.064 nan 8.300 nan 0.000 0.592 118 G N 1.368 110.262 108.800 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 1.324 176.272 174.900 0.081 0.000 1.226 118 G CA 1.306 46.459 45.100 0.089 0.000 0.979 118 G HN 0.296 nan 8.290 nan 0.000 0.549 119 K N 0.751 121.190 120.400 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 1.812 58.131 56.287 0.054 0.000 0.956 119 K CB -0.133 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 0.346 120.802 120.400 0.093 0.000 2.340 120 D HA 0.089 4.729 4.640 -0.001 0.000 0.220 120 D C -0.375 175.965 176.300 0.068 0.000 1.039 120 D CA 0.192 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 -1.858 175.671 177.584 -0.091 0.000 1.089 121 A CA -0.855 51.167 52.037 -0.025 0.000 0.779 121 A CB 0.191 19.201 19.000 0.017 0.000 1.022 121 A HN -0.013 nan 8.150 nan 0.000 0.492 122 P HA 0.267 nan 4.420 nan 0.000 0.275 122 P C -0.670 176.479 177.300 -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 0.415 121.393 121.223 -0.408 0.000 2.331 123 L HA 0.191 4.531 4.340 -0.001 0.000 0.278 123 L C 0.603 177.285 176.870 -0.314 0.000 1.106 123 L CA -0.596 54.003 54.840 -0.402 0.000 0.824 123 L CB 0.212 41.884 42.059 -0.645 0.000 1.142 123 L HN 0.241 nan 8.230 nan 0.000 0.443 124 L N 5.465 126.564 121.223 -0.207 0.000 2.265 124 L HA 0.559 4.898 4.340 -0.001 0.000 0.289 124 L C -0.703 176.082 176.870 -0.143 0.000 1.033 124 L CA 0.142 54.896 54.840 -0.144 0.000 0.814 124 L CB 0.817 42.828 42.059 -0.080 0.000 1.203 124 L HN 0.338 nan 8.230 nan 0.000 0.423 125 I N 4.282 124.755 120.570 -0.161 0.000 2.689 125 I HA 0.765 4.935 4.170 -0.001 0.000 0.299 125 I C -0.262 175.782 176.117 -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 4.515 127.266 122.820 -0.114 0.000 2.330 126 A HA 0.794 5.113 4.320 -0.001 0.000 0.327 126 A C -0.744 176.757 177.584 -0.140 0.000 1.155 126 A CA -0.678 51.293 52.037 -0.110 0.000 0.803 126 A CB 1.071 20.030 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 0.236 4.356 4.120 -0.001 0.000 0.281 127 V C 1.540 177.560 176.094 -0.123 0.000 1.041 127 V CA 0.685 62.859 62.300 -0.210 0.000 1.016 127 V CB 0.607 32.164 31.823 -0.442 0.000 0.984 127 V HN 1.215 nan 8.190 nan 0.000 0.478 128 T N 3.613 118.129 114.554 -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 0.178 62.246 62.100 -0.054 0.000 2.302 128 T CB 0.063 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 0.211 176.358 176.094 0.089 0.000 1.034 129 V CA -1.009 61.350 62.300 0.099 0.000 0.893 129 V CB 1.183 33.096 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 4.426 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 0.215 55.103 54.840 0.080 0.000 0.858 130 L CB 1.123 43.240 42.059 0.097 0.000 1.120 130 L HN 0.983 nan 8.230 nan 0.000 0.474 131 T N -1.669 112.911 114.554 0.042 0.000 2.897 131 T HA -0.116 4.234 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 0.841 62.961 62.100 0.032 0.000 1.123 131 T CB -0.239 68.643 68.868 0.023 0.000 0.865 131 T HN 0.688 nan 8.240 nan 0.000 0.496 135 A N 0.607 123.445 122.820 0.029 0.000 2.032 135 A HA -0.220 4.099 4.320 -0.001 0.000 0.221 135 A C 1.941 179.532 177.584 0.011 0.000 1.165 135 A CA 2.466 54.516 52.037 0.021 0.000 0.645 135 A CB -0.812 18.199 19.000 0.019 0.000 0.807 135 A HN 0.552 nan 8.150 nan 0.000 0.453 136 S N 0.070 115.778 115.700 0.012 0.000 2.423 136 S HA -0.157 4.313 4.470 -0.001 0.000 0.231 136 S C 1.149 175.754 174.600 0.008 0.000 1.014 136 S CA 1.504 59.709 58.200 0.008 0.000 0.965 136 S CB -0.464 62.741 63.200 0.008 0.000 0.785 136 S HN 0.619 nan 8.310 nan 0.000 0.495 137 D N 1.696 122.104 120.400 0.014 0.000 2.201 137 D HA 0.190 4.830 4.640 -0.001 0.000 0.209 137 D C 1.773 178.080 176.300 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 0.527 121.756 121.223 0.011 0.000 2.275 138 L HA -0.074 4.266 4.340 -0.001 0.000 0.215 138 L C 2.233 179.084 176.870 -0.032 0.000 1.119 138 L CA 0.261 55.094 54.840 -0.013 0.000 0.790 138 L CB -0.184 41.861 42.059 -0.024 0.000 0.919 138 L HN 0.027 nan 8.230 nan 0.000 0.443 139 V N 0.157 120.060 119.914 -0.018 0.000 2.427 139 V HA -0.252 3.868 4.120 -0.001 0.000 0.248 139 V C 1.898 177.981 176.094 -0.018 0.000 1.051 139 V CA 1.873 64.161 62.300 -0.020 0.000 1.048 139 V CB -0.254 31.563 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 4.593 4.640 -0.001 0.000 0.212 140 D C 0.810 177.103 176.300 -0.011 0.000 0.972 140 D CA 0.836 54.831 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 0.397 nan 8.370 nan 0.000 0.497 141 L N -0.397 120.815 121.223 -0.019 0.000 2.365 141 L HA 0.506 4.846 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 0.904 42.946 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 1.365 56.201 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 0.800 nan 8.230 nan 0.000 0.421 146 S N -2.930 112.808 115.700 0.063 0.000 2.588 146 S HA 0.422 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 -1.045 57.198 58.200 0.072 0.000 0.824 146 S CB 1.687 64.923 63.200 0.060 0.000 1.126 146 S HN 0.177 nan 8.310 nan 0.000 0.464 147 P HA -0.162 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 2.729 54.811 52.037 0.075 0.000 0.657 148 A CB -1.799 17.211 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 4.453 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 1.859 55.977 54.000 0.197 0.000 0.836 149 D CB -0.754 40.139 40.800 0.155 0.000 0.979 149 D HN 0.509 nan 8.370 nan 0.000 0.447 150 Y N 1.877 122.248 120.300 0.117 0.000 2.040 150 Y HA -0.316 4.233 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 -0.998 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 2.270 54.386 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 -0.674 119.776 120.200 0.416 0.000 2.051 152 E HA -0.254 4.096 4.350 -0.001 0.000 0.192 152 E C 2.302 178.954 176.600 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 0.007 120.560 120.500 0.089 0.000 2.080 153 R HA -0.201 4.138 4.340 -0.001 0.000 0.236 153 R C 2.325 178.595 176.300 -0.051 0.000 1.137 153 R CA 1.570 57.699 56.100 0.049 0.000 0.943 153 R CB -0.286 30.079 30.300 0.109 0.000 0.846 153 R HN 0.144 nan 8.270 nan 0.000 0.431 154 L N 0.881 122.005 121.223 -0.166 0.000 1.989 154 L HA -0.160 4.180 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 -1.058 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 -0.702 121.986 122.820 -0.220 0.000 1.917 155 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 155 A C 2.501 179.792 177.584 -0.488 0.000 1.182 155 A CA 2.180 53.992 52.037 -0.375 0.000 0.633 155 A CB -1.016 17.528 19.000 -0.761 0.000 0.819 155 A HN 0.430 nan 8.150 nan 0.000 0.448 156 A N -0.718 121.950 122.820 -0.254 0.000 1.877 156 A HA -0.034 4.286 4.320 -0.001 0.000 0.216 156 A C 2.120 179.600 177.584 -0.172 0.000 1.186 156 A CA 1.742 53.709 52.037 -0.116 0.000 0.620 156 A CB -0.644 18.416 19.000 0.100 0.000 0.822 156 A HN 0.685 nan 8.150 nan 0.000 0.443 157 L N -0.047 121.103 121.223 -0.121 0.000 2.083 157 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 157 L C 2.425 179.217 176.870 -0.131 0.000 1.083 157 L CA 2.705 57.486 54.840 -0.097 0.000 0.752 157 L CB -1.018 41.006 42.059 -0.059 0.000 0.899 157 L HN 0.392 nan 8.230 nan 0.000 0.433 158 T N -1.188 113.270 114.554 -0.159 0.000 2.821 158 T HA -0.227 4.123 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 63.525 62.100 -0.123 0.000 1.139 158 T CB -0.108 68.752 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 -0.113 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 1.736 57.063 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 -0.574 119.675 120.400 -0.251 0.000 2.089 160 K HA -0.194 4.126 4.320 -0.001 0.000 0.210 160 K C 2.152 178.683 176.600 -0.115 0.000 1.048 160 K CA 1.527 57.727 56.287 -0.145 0.000 0.926 160 K CB -0.447 31.995 32.500 -0.097 0.000 0.714 160 K HN 0.338 nan 8.250 nan 0.000 0.448 161 C N -0.033 119.201 119.300 -0.109 0.000 2.491 161 C HA 0.076 4.535 4.460 -0.001 0.000 0.277 161 C C 1.583 176.532 174.990 -0.068 0.000 1.455 161 C CA 0.563 59.538 59.018 -0.071 0.000 1.758 161 C CB -1.269 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 -0.182 108.559 108.800 -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 0.036 174.906 174.900 -0.051 0.000 0.984 162 G CA -0.366 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 0.517 121.716 121.223 -0.041 0.000 2.464 163 L HA 0.227 4.567 4.340 -0.001 0.000 0.264 163 L C 1.337 178.259 176.870 0.086 0.000 1.199 163 L CA 0.224 55.072 54.840 0.013 0.000 0.818 163 L CB 0.283 42.361 42.059 0.031 0.000 1.102 163 L HN 0.044 nan 8.230 nan 0.000 0.473 164 D N 0.775 121.209 120.400 0.056 0.000 2.149 164 D HA 0.060 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 0.877 54.919 54.000 0.069 0.000 0.835 164 D CB 0.450 41.217 40.800 -0.055 0.000 0.966 164 D HN 0.701 nan 8.370 nan 0.000 0.476 165 G N -1.018 107.774 108.800 -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 0.742 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 -0.481 0.000 1.060 166 V HN 0.650 nan 8.190 nan 0.000 0.437 167 V N 2.516 122.350 119.914 -0.134 0.000 2.448 167 V HA 0.749 4.868 4.120 -0.001 0.000 0.295 167 V C -0.239 175.855 176.094 0.001 0.000 1.025 167 V CA -0.171 62.091 62.300 -0.064 0.000 0.859 167 V CB 1.209 33.002 31.823 -0.049 0.000 0.988 167 V HN 1.210 nan 8.190 nan 0.000 0.431 168 C N 1.873 121.190 119.300 0.028 0.000 3.293 168 C HA 0.801 5.261 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 1.275 29.090 27.740 0.125 0.000 1.770 168 C HN 0.729 nan 8.230 nan 0.000 0.440 169 S N -0.022 115.666 115.700 -0.021 0.000 2.592 169 S HA 0.510 4.979 4.470 -0.001 0.000 0.271 169 S C 1.221 175.784 174.600 -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 1.955 nan 8.310 nan 0.000 0.527 170 A N 3.182 125.978 122.820 -0.039 0.000 2.172 170 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 170 A C 1.723 179.262 177.584 -0.074 0.000 1.154 170 A CA 0.878 52.888 52.037 -0.044 0.000 0.701 170 A CB -0.448 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 4.351 4.340 -0.001 0.000 0.211 171 Q C 0.155 176.055 176.000 -0.167 0.000 0.952 171 Q CA 0.620 56.366 55.803 -0.095 0.000 0.957 171 Q CB 0.070 28.769 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 1.130 177.426 176.600 -0.508 0.000 0.922 172 E CA 0.279 56.353 56.400 -0.544 0.000 1.242 172 E CB 0.448 29.579 29.700 -0.947 0.000 1.197 172 E HN 0.239 nan 8.360 nan 0.000 0.581 173 A N 0.883 123.566 122.820 -0.228 0.000 2.234 173 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 173 A C 1.853 179.442 177.584 0.010 0.000 1.167 173 A CA 1.229 53.233 52.037 -0.054 0.000 0.698 173 A CB -0.352 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 -1.256 118.638 119.914 -0.034 0.000 2.599 174 V HA 0.009 4.129 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 63.376 62.300 0.009 0.000 1.107 174 V CB -0.863 30.951 31.823 -0.014 0.000 0.808 174 V HN 0.546 nan 8.190 nan 0.000 0.486 175 R N -0.299 120.208 120.500 0.012 0.000 2.127 175 R HA -0.114 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 1.781 57.924 56.100 0.073 0.000 0.975 175 R CB -0.244 30.088 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 4.385 4.527 -0.001 0.000 0.289 176 F C 2.400 178.312 175.800 0.187 0.000 1.128 176 F CA 0.317 58.435 58.000 0.197 0.000 1.181 176 F CB -0.219 39.000 39.000 0.365 0.000 1.012 176 F HN -0.050 nan 8.300 nan 0.000 0.473 177 K N 0.900 121.531 120.400 0.384 0.000 2.242 177 K HA -0.283 4.036 4.320 -0.001 0.000 0.206 177 K C 1.746 178.440 176.600 0.156 0.000 1.045 177 K CA 1.630 58.065 56.287 0.246 0.000 0.930 177 K CB -0.393 32.197 32.500 0.149 0.000 0.726 177 K HN 0.245 nan 8.250 nan 0.000 0.462 178 Q N -0.195 119.667 119.800 0.103 0.000 1.941 178 Q HA -0.063 4.276 4.340 -0.001 0.000 0.201 178 Q C 1.707 177.675 176.000 -0.054 0.000 0.982 178 Q CA 2.291 58.108 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 0.077 nan 8.270 nan 0.000 0.427 179 V N 0.259 120.054 119.914 -0.199 0.000 2.867 179 V HA -0.112 4.008 4.120 -0.001 0.000 0.260 179 V C 1.134 176.876 176.094 -0.586 0.000 1.099 179 V CA 1.446 63.462 62.300 -0.474 0.000 1.122 179 V CB -0.673 30.684 31.823 -0.776 0.000 0.708 179 V HN 0.346 nan 8.190 nan 0.000 0.490 180 F N -0.313 119.688 119.950 0.086 0.000 2.746 180 F HA 0.612 5.138 4.527 -0.000 0.000 0.313 180 F C 1.373 177.231 175.800 0.097 0.000 1.095 180 F CA 0.001 58.046 58.000 0.075 0.000 1.224 180 F CB -0.115 39.015 39.000 0.217 0.000 1.060 180 F HN 0.194 nan 8.300 nan 0.000 0.584 181 G N 0.839 109.770 108.800 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 0.273 175.280 174.900 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 -0.004 119.866 119.800 0.117 0.000 2.439 182 Q HA -0.052 4.288 4.340 -0.001 0.000 0.211 182 Q C 2.296 178.362 176.000 0.111 0.000 0.978 182 Q CA 1.746 57.609 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 0.138 120.419 120.200 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 0.053 56.535 56.400 0.137 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 3.243 123.218 119.950 0.041 0.000 2.506 184 F HA -0.050 4.476 4.527 -0.001 0.000 0.353 184 F C 0.547 176.363 175.800 0.027 0.000 1.194 184 F CA -0.334 57.669 58.000 0.005 0.000 1.048 184 F CB 0.071 39.069 39.000 -0.003 0.000 1.160 184 F HN -0.271 nan 8.300 nan 0.000 0.598 185 K N 6.709 127.078 120.400 -0.052 0.000 2.436 185 K HA 0.226 4.546 4.320 -0.001 0.000 0.275 185 K C -0.570 175.871 176.600 -0.266 0.000 0.999 185 K CA -0.005 56.224 56.287 -0.096 0.000 0.980 185 K CB 0.937 33.423 32.500 -0.022 0.000 0.919 185 K HN 0.612 nan 8.250 nan 0.000 0.484 186 L N 2.661 123.826 121.223 -0.097 0.000 2.362 186 L HA 0.438 4.778 4.340 -0.001 0.000 0.275 186 L C -0.754 176.123 176.870 0.012 0.000 0.998 186 L CA -1.158 53.629 54.840 -0.088 0.000 0.820 186 L CB 1.976 44.034 42.059 -0.002 0.000 1.270 186 L HN 0.280 nan 8.230 nan 0.000 0.415 187 V N 1.506 121.405 119.914 -0.025 0.000 2.407 187 V HA 0.435 4.555 4.120 -0.001 0.000 0.291 187 V C -0.045 176.068 176.094 0.031 0.000 1.018 187 V CA -0.438 61.878 62.300 0.027 0.000 0.842 187 V CB 2.137 33.909 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 -1.947 60.179 62.100 0.044 0.000 0.954 188 T CB 2.425 71.309 68.868 0.026 0.000 0.934 188 T HN 0.397 nan 8.240 nan 0.000 0.440 189 P HA 0.673 nan 4.420 nan 0.000 0.328 189 P C 0.505 177.825 177.300 0.033 0.000 1.288 189 P CA -0.297 62.835 63.100 0.054 0.000 0.786 189 P CB 0.397 32.131 31.700 0.056 0.000 1.388 190 G N -0.390 108.426 108.800 0.027 0.000 2.324 190 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.292 190 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.292 190 G C -0.461 174.449 174.900 0.016 0.000 1.079 190 G CA -0.395 44.716 45.100 0.018 0.000 1.026 190 G HN 0.343 nan 8.290 nan 0.000 0.506 191 I N 1.248 121.830 120.570 0.021 0.000 2.371 191 I HA 0.371 4.541 4.170 -0.001 0.000 0.282 191 I C 0.292 176.419 176.117 0.017 0.000 1.031 191 I CA -0.671 60.642 61.300 0.021 0.000 1.180 191 I CB 1.005 39.023 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 54.366 56.100 0.009 0.000 0.837 192 R CB 1.633 31.936 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 -0.451 176.855 177.300 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 32.185 31.700 0.018 0.000 1.332 194 Q N 2.204 122.008 119.800 0.007 0.000 3.174 194 Q HA -0.221 4.118 4.340 -0.001 0.000 0.153 194 Q C 0.572 176.575 176.000 0.005 0.000 1.698 194 Q CA 1.016 56.823 55.803 0.006 0.000 0.327 194 Q CB -1.760 26.982 28.738 0.005 0.000 0.810 194 Q HN 0.783 nan 8.270 nan 0.000 0.397 195 G N 1.684 110.486 108.800 0.004 0.000 2.273 195 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.280 195 G HA3 -0.292 3.668 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 -0.890 114.812 115.700 0.003 0.000 2.561 196 S HA 0.536 5.005 4.470 -0.001 0.000 0.303 196 S C 0.020 174.619 174.600 -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 64.592 63.200 0.004 0.000 1.010 196 S HN 0.459 nan 8.310 nan 0.000 0.482 197 E N 2.839 123.037 120.200 -0.004 0.000 2.465 197 E HA 0.308 4.658 4.350 -0.001 0.000 0.260 197 E C 0.775 177.372 176.600 -0.006 0.000 0.980 197 E CA 0.552 56.948 56.400 -0.006 0.000 0.927 197 E CB 0.870 30.564 29.700 -0.010 0.000 0.934 197 E HN 0.649 nan 8.360 nan 0.000 0.459 198 A N 3.983 126.800 122.820 -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 1.312 53.347 52.037 -0.003 0.000 0.609 198 A CB -1.071 17.928 19.000 -0.001 0.000 0.860 198 A HN 1.044 nan 8.150 nan 0.000 0.448 199 G N 0.244 109.040 108.800 -0.006 0.000 2.509 199 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.256 199 G HA3 -0.324 3.636 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 45.875 45.100 -0.008 0.000 0.951 199 G HN 0.854 nan 8.290 nan 0.000 0.559 200 D N 1.130 121.529 120.400 -0.003 0.000 2.371 200 D HA 0.092 4.732 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 1.056 55.057 54.000 0.002 0.000 0.899 200 D CB -0.093 40.709 40.800 0.003 0.000 0.902 200 D HN 0.507 nan 8.370 nan 0.000 0.530 201 Q N 0.091 119.893 119.800 0.005 0.000 2.392 201 Q HA 0.163 4.503 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 0.208 56.016 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 -0.115 176.190 176.300 0.008 0.000 1.486 202 R CA 0.127 56.233 56.100 0.011 0.000 1.119 202 R CB -0.265 30.044 30.300 0.015 0.000 1.357 202 R HN 0.503 nan 8.270 nan 0.000 0.449 203 R N 2.251 122.757 120.500 0.009 0.000 3.491 203 R HA 0.190 4.530 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 0.247 56.348 56.100 0.002 0.000 1.218 203 R CB -0.865 29.435 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 1.647 64.757 63.100 0.017 0.000 0.887 207 P CB 0.074 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 1.565 57.967 56.400 0.003 0.000 0.856 208 E CB -1.433 28.269 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 -0.118 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 1.685 57.486 55.803 -0.003 0.000 0.887 209 Q CB -0.444 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 1.869 124.688 122.820 -0.002 0.000 1.840 210 A HA -0.114 4.206 4.320 -0.001 0.000 0.214 210 A C 2.101 179.682 177.584 -0.004 0.000 1.198 210 A CA 1.172 53.208 52.037 -0.002 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 0.558 121.779 121.223 -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 2.431 57.264 54.840 -0.011 0.000 0.773 211 L CB -0.820 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 -0.092 4.378 4.470 -0.001 0.000 0.220 212 S C 2.092 176.689 174.600 -0.006 0.000 1.031 212 S CA 1.109 59.305 58.200 -0.006 0.000 0.996 212 S CB -0.746 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 0.482 123.297 122.820 -0.007 0.000 2.076 213 A HA 0.278 4.597 4.320 -0.001 0.000 0.220 213 A C 1.807 179.393 177.584 0.004 0.000 1.160 213 A CA 1.584 53.617 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 -1.847 106.953 108.800 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 0.398 175.299 174.900 0.002 0.000 1.000 214 G CA 0.320 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 -0.752 119.161 119.914 -0.001 0.000 2.720 215 V HA 0.386 4.506 4.120 -0.001 0.000 0.307 215 V C 1.231 177.305 176.094 -0.033 0.000 1.071 215 V CA 1.470 63.771 62.300 0.003 0.000 1.199 215 V CB 0.760 32.590 31.823 0.012 0.000 0.900 215 V HN 0.207 nan 8.190 nan 0.000 0.494 216 D N 2.881 123.263 120.400 -0.030 0.000 2.123 216 D HA 0.141 4.781 4.640 -0.001 0.000 0.200 216 D C -0.126 175.933 176.300 -0.403 0.000 0.976 216 D CA 2.009 55.901 54.000 -0.179 0.000 0.831 216 D CB -0.039 40.745 40.800 -0.027 0.000 0.974 216 D HN 0.773 nan 8.370 nan 0.000 0.469 220 I N 3.764 124.380 120.570 0.076 0.000 2.339 220 I HA 0.732 4.901 4.170 -0.001 0.000 0.290 220 I C 1.116 177.250 176.117 0.029 0.000 0.994 220 I CA 0.741 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 4.914 113.718 108.800 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 1.321 176.185 174.900 -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 0.963 121.427 120.500 -0.061 0.000 2.081 222 R HA -0.031 4.309 4.340 -0.001 0.000 0.235 222 R C -0.018 176.254 176.300 -0.047 0.000 1.131 222 R CA 1.610 57.663 56.100 -0.077 0.000 0.960 222 R CB -1.024 29.236 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 1.100 178.410 177.300 0.016 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 -1.313 118.612 119.914 0.018 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 0.038 0.000 1.046 224 V CA 2.288 64.626 62.300 0.064 0.000 1.065 224 V CB -1.467 30.417 31.823 0.101 0.000 0.703 224 V HN 0.263 nan 8.190 nan 0.000 0.464 225 T N -2.671 111.836 114.554 -0.078 0.000 3.054 225 T HA -0.023 4.327 4.350 -0.001 0.000 0.259 225 T C 1.297 175.922 174.700 -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 2.072 121.818 119.800 -0.090 0.000 2.268 226 Q HA 0.315 4.655 4.340 -0.001 0.000 0.289 226 Q C -0.447 175.540 176.000 -0.021 0.000 0.893 226 Q CA -0.433 55.329 55.803 -0.069 0.000 1.057 226 Q CB 0.455 29.148 28.738 -0.077 0.000 1.173 226 Q HN 0.621 nan 8.270 nan 0.000 0.449 227 S N -1.871 113.835 115.700 0.009 0.000 2.614 227 S HA 0.352 4.821 4.470 -0.001 0.000 0.288 227 S C -0.284 174.345 174.600 0.049 0.000 1.137 227 S CA -0.834 57.383 58.200 0.028 0.000 0.992 227 S CB 1.900 65.123 63.200 0.038 0.000 1.026 227 S HN 0.102 nan 8.310 nan 0.000 0.486 228 V N 2.719 122.656 119.914 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 1.339 63.667 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 5.652 126.094 120.400 0.069 0.000 3.142 229 D HA -0.130 4.509 4.640 -0.001 0.000 0.221 229 D C -1.338 175.020 176.300 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 -0.139 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 1.625 64.871 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 0.237 123.107 122.820 0.083 0.000 1.927 231 A HA -0.295 4.025 4.320 -0.001 0.000 0.220 231 A C 2.513 180.100 177.584 0.005 0.000 1.185 231 A CA 2.561 54.559 52.037 -0.066 0.000 0.639 231 A CB -1.676 17.251 19.000 -0.122 0.000 0.820 231 A HN 0.174 nan 8.150 nan 0.000 0.451 232 Q N -0.590 119.228 119.800 0.030 0.000 1.993 232 Q HA -0.122 4.218 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 27.779 28.738 0.031 0.000 0.902 232 Q HN 0.618 nan 8.270 nan 0.000 0.423 233 T N 1.629 116.225 114.554 0.069 0.000 2.822 233 T HA -0.161 4.189 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 1.109 63.253 62.100 0.074 0.000 1.131 233 T CB -0.243 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 1.104 122.389 121.223 0.104 0.000 2.007 234 L HA -0.028 4.311 4.340 -0.001 0.000 0.205 234 L C 2.569 179.477 176.870 0.062 0.000 1.073 234 L CA 1.820 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 -0.177 120.246 120.400 0.039 0.000 2.074 235 K HA -0.233 4.086 4.320 -0.001 0.000 0.209 235 K C 1.891 178.505 176.600 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 1.924 124.761 122.820 0.029 0.000 1.829 236 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 236 A C 2.102 179.703 177.584 0.027 0.000 1.207 236 A CA 1.950 54.002 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 0.204 120.796 120.570 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 1.343 62.664 61.300 0.036 0.000 1.384 237 I CB -0.800 37.229 38.000 0.049 0.000 1.062 237 I HN 0.408 nan 8.210 nan 0.000 0.426 238 N N 1.347 120.065 118.700 0.031 0.000 2.047 238 N HA -0.125 4.615 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 1.775 54.839 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 0.340 nan 8.380 nan 0.000 0.427 239 A N 1.229 124.055 122.820 0.011 0.000 1.903 239 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 239 A C 2.456 180.044 177.584 0.006 0.000 1.191 239 A CA 2.443 54.483 52.037 0.006 0.000 0.638 239 A CB -1.051 17.952 19.000 0.006 0.000 0.823 239 A HN 0.383 nan 8.150 nan 0.000 0.451 240 S N -0.270 115.436 115.700 0.010 0.000 2.413 240 S HA -0.162 4.308 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 1.459 59.665 58.200 0.009 0.000 1.024 240 S CB -0.493 62.715 63.200 0.014 0.000 0.829 240 S HN 0.485 nan 8.310 nan 0.000 0.475 241 L N 1.551 122.778 121.223 0.007 0.000 3.035 241 L HA 0.313 4.653 4.340 -0.001 0.000 0.232 241 L C 0.333 177.202 176.870 -0.003 0.000 1.341 241 L CA -0.097 54.744 54.840 0.002 0.000 1.177 241 L CB -0.411 41.651 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 4.340 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