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_B 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 4.931 4.350 -0.009 0.000 0.282 13 T C 0.133 174.802 174.700 -0.051 0.000 1.020 13 T CA -0.161 61.890 62.100 -0.081 0.000 0.994 13 T CB 2.101 70.918 68.868 -0.085 0.000 1.180 13 T HN 0.661 nan 8.240 nan 0.000 0.566 14 N N -0.487 118.189 118.700 -0.040 0.000 2.360 14 N HA 0.148 4.882 4.740 -0.009 0.000 0.211 14 N C 0.429 175.917 175.510 -0.036 0.000 1.147 14 N CA -0.025 53.004 53.050 -0.035 0.000 0.866 14 N CB 0.779 39.247 38.487 -0.031 0.000 1.206 14 N HN 0.636 nan 8.380 nan 0.000 0.478 15 S N 2.998 118.685 115.700 -0.021 0.000 2.549 15 S HA 0.116 4.580 4.470 -0.009 0.000 0.286 15 S C -1.696 172.901 174.600 -0.005 0.000 1.314 15 S CA -0.808 57.388 58.200 -0.008 0.000 1.062 15 S CB 0.909 64.120 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 -0.484 176.880 177.300 0.106 0.000 1.357 16 P CA -0.001 63.069 63.100 -0.050 0.000 0.839 16 P CB -0.060 31.576 31.700 -0.108 0.000 1.356 17 V N 1.065 121.041 119.914 0.102 0.000 2.407 17 V HA 0.208 4.323 4.120 -0.009 0.000 0.278 17 V C 0.340 176.520 176.094 0.143 0.000 1.037 17 V CA -0.515 61.859 62.300 0.124 0.000 0.900 17 V CB 2.032 33.913 31.823 0.097 0.000 0.983 17 V HN -0.169 nan 8.190 nan 0.000 0.459 18 V N 5.664 125.675 119.914 0.162 0.000 2.444 18 V HA 0.406 4.521 4.120 -0.009 0.000 0.294 18 V C -0.181 176.002 176.094 0.149 0.000 1.022 18 V CA -0.688 61.710 62.300 0.162 0.000 0.850 18 V CB 1.843 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 0.547 4.662 4.120 -0.009 0.000 0.275 19 V C 0.849 176.979 176.094 0.060 0.000 1.043 19 V CA -0.417 61.938 62.300 0.093 0.000 0.925 19 V CB 1.567 33.452 31.823 0.104 0.000 0.985 19 V HN 1.001 nan 8.190 nan 0.000 0.466 20 A N 6.622 129.465 122.820 0.039 0.000 2.444 20 A HA 0.439 4.753 4.320 -0.009 0.000 0.287 20 A C 0.153 177.750 177.584 0.022 0.000 1.195 20 A CA -0.214 51.841 52.037 0.030 0.000 0.858 20 A CB -0.447 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 4.474 4.340 -0.009 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 -0.180 41.968 42.059 0.148 0.000 1.349 21 L HN 0.548 nan 8.230 nan 0.000 0.427 22 D N 1.455 121.957 120.400 0.169 0.000 3.133 22 D HA 0.178 4.813 4.640 -0.009 0.000 0.288 22 D C -0.353 175.999 176.300 0.086 0.000 1.346 22 D CA -0.092 53.970 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 4.753 4.550 -0.009 0.000 0.324 23 Y C 1.487 177.453 175.900 0.110 0.000 1.190 23 Y CA -0.583 57.539 58.100 0.036 0.000 1.215 23 Y CB 0.820 39.272 38.460 -0.012 0.000 1.221 23 Y HN 0.141 nan 8.280 nan 0.000 0.486 24 H N 0.578 119.743 119.070 0.158 0.000 2.517 24 H HA 0.198 4.748 4.556 -0.009 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 0.605 nan 8.280 nan 0.000 0.556 25 N N -0.577 118.263 118.700 0.233 0.000 2.369 25 N HA 0.152 4.887 4.740 -0.009 0.000 0.287 25 N C 0.502 175.910 175.510 -0.169 0.000 1.067 25 N CA -0.619 52.491 53.050 0.099 0.000 0.888 25 N CB 1.205 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 1.804 121.992 120.500 -0.519 0.000 2.073 26 R HA -0.098 4.236 4.340 -0.009 0.000 0.234 26 R C 0.299 176.386 176.300 -0.354 0.000 1.134 26 R CA 1.806 57.422 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 0.405 120.682 120.400 -0.204 0.000 2.084 27 D HA -0.187 4.448 4.640 -0.009 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 -0.522 40.247 40.800 -0.053 0.000 0.971 27 D HN 0.222 nan 8.370 nan 0.000 0.453 28 D N 0.599 120.983 120.400 -0.027 0.000 2.157 28 D HA -0.204 4.431 4.640 -0.009 0.000 0.191 28 D C 1.926 178.160 176.300 -0.111 0.000 1.004 28 D CA 1.702 55.746 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 0.150 nan 8.370 nan 0.000 0.446 29 A N 0.439 122.986 122.820 -0.454 0.000 1.854 29 A HA -0.067 4.248 4.320 -0.009 0.000 0.214 29 A C 2.589 179.957 177.584 -0.361 0.000 1.192 29 A CA 0.754 52.190 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 -0.247 4.088 4.340 -0.009 0.000 0.213 30 L C 3.005 179.851 176.870 -0.039 0.000 1.100 30 L CA 0.769 55.574 54.840 -0.060 0.000 0.765 30 L CB -0.550 41.491 42.059 -0.030 0.000 0.904 30 L HN 0.512 nan 8.230 nan 0.000 0.437 31 A N 0.459 123.262 122.820 -0.029 0.000 1.834 31 A HA -0.312 4.003 4.320 -0.009 0.000 0.216 31 A C 2.131 179.743 177.584 0.047 0.000 1.203 31 A CA 1.852 53.900 52.037 0.019 0.000 0.621 31 A CB -1.106 17.927 19.000 0.055 0.000 0.841 31 A HN 0.401 nan 8.150 nan 0.000 0.446 32 F N 1.070 120.981 119.950 -0.064 0.000 2.085 32 F HA -0.272 4.250 4.527 -0.009 0.000 0.299 32 F C 2.179 177.950 175.800 -0.048 0.000 1.096 32 F CA 2.457 60.443 58.000 -0.024 0.000 1.227 32 F CB -0.481 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 0.817 120.789 119.914 0.096 0.000 2.282 33 V HA -0.368 3.747 4.120 -0.009 0.000 0.249 33 V C 2.129 178.177 176.094 -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 0.367 nan 8.190 nan 0.000 0.447 34 D N 0.016 120.389 120.400 -0.045 0.000 2.182 34 D HA -0.162 4.473 4.640 -0.009 0.000 0.201 34 D C 2.195 178.462 176.300 -0.054 0.000 0.986 34 D CA 1.177 55.167 54.000 -0.017 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 0.321 120.643 120.400 -0.130 0.000 2.147 35 K HA -0.026 4.289 4.320 -0.009 0.000 0.205 35 K C 1.613 178.108 176.600 -0.176 0.000 1.049 35 K CA 0.537 56.729 56.287 -0.159 0.000 0.936 35 K CB 0.105 32.478 32.500 -0.213 0.000 0.722 35 K HN 0.348 nan 8.250 nan 0.000 0.446 36 I N -2.672 117.769 120.570 -0.216 0.000 3.660 36 I HA 0.342 4.507 4.170 -0.009 0.000 0.285 36 I C -0.510 175.643 176.117 0.060 0.000 1.266 36 I CA -0.941 60.295 61.300 -0.108 0.000 0.987 36 I CB 1.241 39.139 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 0.309 4.943 4.640 -0.009 0.000 0.220 37 D C -2.452 173.667 176.300 -0.302 0.000 1.236 37 D CA -1.534 52.388 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 1.395 178.535 177.300 -0.265 0.000 1.147 38 P CA 1.758 64.409 63.100 -0.748 0.000 0.958 38 P CB -0.017 31.251 31.700 -0.721 0.000 0.788 39 R N -0.048 120.321 120.500 -0.217 0.000 2.174 39 R HA -0.239 4.096 4.340 -0.009 0.000 0.253 39 R C 1.354 177.615 176.300 -0.066 0.000 1.165 39 R CA 2.322 58.350 56.100 -0.121 0.000 0.984 39 R CB -1.039 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 -0.259 120.115 120.400 -0.043 0.000 2.137 40 D HA -0.028 4.607 4.640 -0.009 0.000 0.202 40 D C 1.210 177.541 176.300 0.052 0.000 0.970 40 D CA 1.322 55.329 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 -1.523 117.832 119.300 0.091 0.000 3.211 41 C HA 0.609 5.064 4.460 -0.009 0.000 0.350 41 C C -1.101 173.980 174.990 0.151 0.000 1.413 41 C CA -1.345 57.742 59.018 0.115 0.000 1.203 41 C CB 1.844 29.680 27.740 0.161 0.000 1.506 41 C HN -0.021 nan 8.230 nan 0.000 0.448 42 R N 0.351 120.905 120.500 0.090 0.000 2.732 42 R HA 0.833 5.168 4.340 -0.009 0.000 0.278 42 R C -1.125 175.234 176.300 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 4.816 4.340 -0.009 0.000 0.275 43 L C -0.005 176.942 176.870 0.128 0.000 1.036 43 L CA -0.614 54.252 54.840 0.044 0.000 0.807 43 L CB 1.376 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 2.622 123.095 120.400 0.122 0.000 2.507 44 K HA 0.482 4.797 4.320 -0.009 0.000 0.253 44 K C -1.484 175.128 176.600 0.020 0.000 0.969 44 K CA -0.501 55.851 56.287 0.108 0.000 0.908 44 K CB 1.580 34.169 32.500 0.149 0.000 1.127 44 K HN 0.376 nan 8.250 nan 0.000 0.437 45 V N 3.252 123.179 119.914 0.022 0.000 2.546 45 V HA 0.548 4.663 4.120 -0.009 0.000 0.284 45 V C 0.829 176.896 176.094 -0.045 0.000 1.050 45 V CA -0.129 62.230 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 2.686 111.490 108.800 0.007 0.000 3.222 46 G HA2 0.425 4.380 3.960 -0.009 0.000 0.263 46 G HA3 0.425 4.380 3.960 -0.009 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 4.186 4.320 -0.009 0.000 0.216 47 K C 1.475 178.113 176.600 0.065 0.000 1.052 47 K CA 1.691 57.996 56.287 0.030 0.000 0.937 47 K CB -0.204 32.304 32.500 0.014 0.000 0.719 47 K HN 0.618 nan 8.250 nan 0.000 0.446 51 T N 2.448 117.032 114.554 0.049 0.000 2.977 51 T HA -0.039 4.305 4.350 -0.009 0.000 0.271 51 T C 1.722 176.245 174.700 -0.296 0.000 1.105 51 T CA 1.742 63.801 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 4.637 4.340 -0.009 0.000 0.207 52 L C 1.117 177.179 176.870 -1.346 0.000 1.070 52 L CA 0.786 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 -0.573 119.211 119.950 -0.278 0.000 2.729 53 F HA 0.457 4.979 4.527 -0.009 0.000 0.315 53 F C 1.413 177.033 175.800 -0.301 0.000 1.102 53 F CA -0.063 57.782 58.000 -0.258 0.000 1.204 53 F CB 0.024 38.839 39.000 -0.308 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 3.672 3.960 -0.009 0.000 0.256 54 G HA3 -0.282 3.672 3.960 -0.009 0.000 0.256 54 G C -1.556 172.816 174.900 -0.880 0.000 1.333 54 G CA -0.119 44.439 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 0.022 0.000 0.769 55 P CB 0.131 31.959 31.700 0.213 0.000 0.807 56 Q N 0.127 119.933 119.800 0.010 0.000 2.061 56 Q HA -0.177 4.158 4.340 -0.009 0.000 0.204 56 Q C 1.894 177.960 176.000 0.110 0.000 0.984 56 Q CA 1.612 57.451 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 -0.527 119.414 119.950 -0.014 0.000 2.216 57 F HA -0.108 4.414 4.527 -0.009 0.000 0.300 57 F C 1.721 177.533 175.800 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 0.875 120.821 119.914 0.054 0.000 2.515 58 V HA -0.230 3.885 4.120 -0.009 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 -0.000 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 -0.070 120.426 120.500 -0.007 0.000 2.092 59 R HA -0.134 4.201 4.340 -0.009 0.000 0.231 59 R C 2.263 178.533 176.300 -0.049 0.000 1.119 59 R CA 1.415 57.514 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 0.975 121.111 120.200 -0.106 0.000 2.051 60 E HA -0.169 4.176 4.350 -0.009 0.000 0.192 60 E C 2.098 178.592 176.600 -0.177 0.000 0.991 60 E CA 1.120 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 0.278 nan 8.360 nan 0.000 0.449 61 L N 0.630 121.656 121.223 -0.328 0.000 2.131 61 L HA -0.222 4.113 4.340 -0.009 0.000 0.210 61 L C 2.452 179.307 176.870 -0.026 0.000 1.092 61 L CA 1.148 55.825 54.840 -0.272 0.000 0.759 61 L CB -0.382 41.422 42.059 -0.426 0.000 0.903 61 L HN 0.160 nan 8.230 nan 0.000 0.435 62 Q N -0.697 119.090 119.800 -0.021 0.000 2.187 62 Q HA -0.192 4.143 4.340 -0.009 0.000 0.199 62 Q C 2.206 178.233 176.000 0.044 0.000 0.957 62 Q CA 0.731 56.562 55.803 0.046 0.000 0.857 62 Q CB 0.073 28.836 28.738 0.042 0.000 0.929 62 Q HN 0.309 nan 8.270 nan 0.000 0.453 63 Q N 0.873 120.683 119.800 0.017 0.000 2.170 63 Q HA -0.098 4.237 4.340 -0.009 0.000 0.203 63 Q C 1.206 177.223 176.000 0.029 0.000 0.976 63 Q CA 1.390 57.202 55.803 0.015 0.000 0.858 63 Q CB 0.178 28.916 28.738 0.000 0.000 0.907 63 Q HN 0.179 nan 8.270 nan 0.000 0.433 64 R N -1.643 118.898 120.500 0.068 0.000 2.313 64 R HA 0.164 4.498 4.340 -0.009 0.000 0.199 64 R C 0.970 177.312 176.300 0.070 0.000 0.958 64 R CA 0.597 56.765 56.100 0.112 0.000 1.047 64 R CB 0.275 30.718 30.300 0.239 0.000 0.955 64 R HN 0.400 nan 8.270 nan 0.000 0.481 65 G N 0.477 109.307 108.800 0.050 0.000 2.217 65 G HA2 -0.284 3.671 3.960 -0.009 0.000 0.246 65 G HA3 -0.284 3.671 3.960 -0.009 0.000 0.246 65 G C 0.165 175.022 174.900 -0.072 0.000 0.990 65 G CA -0.323 44.745 45.100 -0.054 0.000 0.627 65 G HN 0.187 nan 8.290 nan 0.000 0.522 66 F N 1.733 121.643 119.950 -0.067 0.000 2.440 66 F HA 0.508 5.029 4.527 -0.009 0.000 0.323 66 F C 0.725 176.473 175.800 -0.088 0.000 1.192 66 F CA -0.309 57.641 58.000 -0.084 0.000 1.252 66 F CB 0.396 39.353 39.000 -0.071 0.000 1.214 66 F HN -0.115 nan 8.300 nan 0.000 0.578 67 D N 1.754 122.189 120.400 0.059 0.000 2.280 67 D HA 0.313 4.947 4.640 -0.009 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 0.806 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 2.099 122.794 120.570 0.207 0.000 2.498 68 I HA 0.319 4.484 4.170 -0.009 0.000 0.301 68 I C -0.153 176.227 176.117 0.439 0.000 0.984 68 I CA -0.917 60.528 61.300 0.243 0.000 1.204 68 I CB 0.806 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 7.281 127.352 119.950 0.202 0.000 2.366 69 F HA 0.426 4.947 4.527 -0.010 0.000 0.366 69 F C -0.877 174.934 175.800 0.019 0.000 1.096 69 F CA -1.786 56.305 58.000 0.151 0.000 1.060 69 F CB 0.914 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 6.245 127.506 121.223 0.063 0.000 2.407 70 L HA 0.240 4.575 4.340 -0.009 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 -0.053 41.895 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 -0.772 0.000 2.493 71 D HA 0.226 4.860 4.640 -0.009 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 -1.042 0.000 1.010 71 D HN 0.637 nan 8.370 nan 0.000 0.514 72 L N 2.149 123.009 121.223 -0.605 0.000 2.766 72 L HA 0.243 4.578 4.340 -0.009 0.000 0.242 72 L C 0.628 177.257 176.870 -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 4.111 4.320 -0.009 0.000 0.274 73 K C -0.347 176.288 176.600 0.060 0.000 0.890 73 K CA 0.370 56.510 56.287 -0.246 0.000 0.701 73 K CB -1.756 30.617 32.500 -0.211 0.000 1.523 73 K HN 0.171 nan 8.250 nan 0.000 0.450 74 F N 0.902 120.879 119.950 0.045 0.000 2.635 74 F HA -0.104 4.417 4.527 -0.009 0.000 0.379 74 F C 1.499 177.429 175.800 0.217 0.000 1.094 74 F CA 0.284 58.341 58.000 0.095 0.000 1.300 74 F CB 0.220 39.244 39.000 0.040 0.000 1.035 74 F HN 0.352 nan 8.300 nan 0.000 0.581 75 H N 2.668 121.906 119.070 0.280 0.000 2.734 75 H HA 0.167 4.717 4.556 -0.010 0.000 0.247 75 H C -1.275 174.108 175.328 0.091 0.000 1.415 75 H CA -0.661 55.489 56.048 0.169 0.000 1.514 75 H CB 0.137 29.963 29.762 0.107 0.000 1.841 75 H HN 0.682 nan 8.280 nan 0.000 0.609 76 D N 1.639 122.133 120.400 0.157 0.000 2.904 76 D HA 0.234 4.869 4.640 -0.009 0.000 0.290 76 D C 0.340 176.662 176.300 0.037 0.000 1.180 76 D CA -0.485 53.535 54.000 0.033 0.000 1.065 76 D CB 2.051 42.859 40.800 0.014 0.000 1.386 76 D HN 0.506 nan 8.370 nan 0.000 0.599 77 I N -1.145 119.431 120.570 0.011 0.000 2.638 77 I HA 0.251 4.416 4.170 -0.009 0.000 0.286 77 I C -1.755 174.382 176.117 0.033 0.000 1.088 77 I CA -1.439 59.872 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 1.777 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 4.593 4.740 -0.009 0.000 0.193 79 N C 1.545 177.155 175.510 0.166 0.000 1.037 79 N CA 2.122 55.242 53.050 0.116 0.000 0.851 79 N CB -0.415 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 1.242 115.837 114.554 0.068 0.000 2.684 80 T HA -0.126 4.219 4.350 -0.009 0.000 0.267 80 T C 1.984 176.659 174.700 -0.042 0.000 1.036 80 T CA 1.472 63.579 62.100 0.012 0.000 1.148 80 T CB -0.567 68.276 68.868 -0.041 0.000 0.863 80 T HN 0.442 nan 8.240 nan 0.000 0.436 81 A N 1.840 124.639 122.820 -0.035 0.000 1.869 81 A HA -0.072 4.243 4.320 -0.009 0.000 0.218 81 A C 2.702 180.244 177.584 -0.070 0.000 1.203 81 A CA 2.501 54.505 52.037 -0.055 0.000 0.638 81 A CB -1.442 17.584 19.000 0.044 0.000 0.831 81 A HN 0.554 nan 8.150 nan 0.000 0.450 82 A N -1.606 121.196 122.820 -0.029 0.000 1.908 82 A HA -0.247 4.068 4.320 -0.009 0.000 0.218 82 A C 2.080 179.587 177.584 -0.129 0.000 1.181 82 A CA 1.801 53.795 52.037 -0.071 0.000 0.627 82 A CB -1.028 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 -0.669 118.363 119.070 -0.063 0.000 2.353 83 H HA -0.043 4.511 4.556 -0.003 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 -0.165 0.000 1.858 84 A HA -0.135 4.180 4.320 -0.009 0.000 0.216 84 A C 2.851 180.307 177.584 -0.214 0.000 1.190 84 A CA 1.706 53.461 52.037 -0.472 0.000 0.617 84 A CB -1.027 17.149 19.000 -1.374 0.000 0.827 84 A HN 0.199 nan 8.150 nan 0.000 0.443 85 V N -0.078 119.786 119.914 -0.084 0.000 2.282 85 V HA -0.327 3.787 4.120 -0.009 0.000 0.249 85 V C 3.053 179.140 176.094 -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 -0.456 122.345 122.820 -0.032 0.000 1.969 86 A HA -0.055 4.260 4.320 -0.009 0.000 0.218 86 A C 2.387 179.953 177.584 -0.031 0.000 1.169 86 A CA 1.846 53.856 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 -0.194 122.645 122.820 0.033 0.000 1.972 87 A HA 0.182 4.497 4.320 -0.009 0.000 0.219 87 A C 2.418 180.032 177.584 0.050 0.000 1.169 87 A CA 1.913 53.991 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 -0.157 122.682 122.820 0.031 0.000 1.872 88 A HA 0.267 4.582 4.320 -0.009 0.000 0.214 88 A C 2.475 179.999 177.584 -0.100 0.000 1.187 88 A CA 1.673 53.721 52.037 0.017 0.000 0.614 88 A CB -1.010 18.023 19.000 0.056 0.000 0.826 88 A HN 1.055 nan 8.150 nan 0.000 0.442 89 A N -0.137 122.505 122.820 -0.297 0.000 2.024 89 A HA -0.208 4.107 4.320 -0.009 0.000 0.220 89 A C 1.735 179.091 177.584 -0.381 0.000 1.164 89 A CA 1.875 53.549 52.037 -0.605 0.000 0.643 89 A CB -0.501 17.548 19.000 -1.585 0.000 0.806 89 A HN 0.500 nan 8.150 nan 0.000 0.451 90 D N -0.402 119.911 120.400 -0.145 0.000 2.149 90 D HA -0.051 4.584 4.640 -0.009 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 -0.023 121.236 121.223 0.060 0.000 2.191 91 L HA -0.110 4.224 4.340 -0.009 0.000 0.212 91 L C 1.567 178.481 176.870 0.075 0.000 1.103 91 L CA 1.270 56.163 54.840 0.088 0.000 0.769 91 L CB -0.122 42.008 42.059 0.119 0.000 0.908 91 L HN 0.246 nan 8.230 nan 0.000 0.438 92 G N -0.661 108.165 108.800 0.044 0.000 2.175 92 G HA2 -0.268 3.687 3.960 -0.009 0.000 0.244 92 G HA3 -0.268 3.687 3.960 -0.009 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 -1.769 118.188 119.914 0.072 0.000 3.083 93 V HA 0.436 4.551 4.120 -0.009 0.000 0.303 93 V C 1.096 177.267 176.094 0.129 0.000 1.151 93 V CA 0.148 62.519 62.300 0.118 0.000 1.275 93 V CB 0.535 32.417 31.823 0.097 0.000 0.950 93 V HN 0.959 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 5.565 4.740 -0.009 0.000 0.292 97 N C -1.262 174.099 175.510 -0.247 0.000 1.108 97 N CA -0.064 52.890 53.050 -0.161 0.000 0.956 97 N CB 1.946 40.268 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 4.269 4.120 -0.009 0.000 0.299 98 V C -1.091 174.941 176.094 -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 33.989 31.823 0.046 0.000 1.076 98 V HN 0.668 nan 8.190 nan 0.000 0.434 99 H N 3.048 122.078 119.070 -0.066 0.000 2.668 99 H HA 0.406 4.956 4.556 -0.010 0.000 0.303 99 H C 0.935 176.152 175.328 -0.186 0.000 1.074 99 H CA 0.569 56.500 56.048 -0.196 0.000 1.406 99 H CB 2.064 31.541 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 4.154 4.320 -0.009 0.000 0.219 100 A C 2.127 179.685 177.584 -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 -0.052 115.607 115.700 -0.068 0.000 2.571 101 S HA -0.012 4.452 4.470 -0.009 0.000 0.245 101 S C 1.581 176.211 174.600 0.049 0.000 0.976 101 S CA 0.717 58.900 58.200 -0.028 0.000 0.954 101 S CB -0.484 62.685 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 0.015 0.000 2.985 102 G HA2 0.469 4.423 3.960 -0.009 0.000 0.209 102 G HA3 0.469 4.423 3.960 -0.009 0.000 0.209 102 G C 0.655 175.640 174.900 0.141 0.000 1.165 102 G CA 0.013 45.244 45.100 0.219 0.000 0.776 102 G HN 0.927 nan 8.290 nan 0.000 0.541 103 G N -1.698 107.151 108.800 0.083 0.000 2.690 103 G HA2 0.283 4.238 3.960 -0.009 0.000 0.686 103 G HA3 0.283 4.238 3.960 -0.009 0.000 0.686 103 G C 0.856 175.779 174.900 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 1.335 124.170 122.820 0.024 0.000 1.858 104 A HA 0.104 4.418 4.320 -0.009 0.000 0.216 104 A C 1.911 179.503 177.584 0.014 0.000 1.190 104 A CA 2.106 54.149 52.037 0.010 0.000 0.617 104 A CB -0.388 18.614 19.000 0.003 0.000 0.827 104 A HN 0.963 nan 8.150 nan 0.000 0.443 109 A N 1.823 124.649 122.820 0.009 0.000 1.883 109 A HA 0.278 4.593 4.320 -0.009 0.000 0.217 109 A C 2.492 180.078 177.584 0.003 0.000 1.186 109 A CA 2.506 54.546 52.037 0.005 0.000 0.624 109 A CB -1.174 17.834 19.000 0.012 0.000 0.822 109 A HN 0.716 nan 8.150 nan 0.000 0.444 110 A N -0.239 122.590 122.820 0.016 0.000 1.858 110 A HA -0.195 4.120 4.320 -0.009 0.000 0.216 110 A C 2.235 179.827 177.584 0.015 0.000 1.190 110 A CA 2.011 54.061 52.037 0.022 0.000 0.617 110 A CB -0.609 18.419 19.000 0.046 0.000 0.827 110 A HN 0.598 nan 8.150 nan 0.000 0.443 111 R N -0.065 120.440 120.500 0.009 0.000 2.115 111 R HA -0.245 4.089 4.340 -0.009 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 4.122 4.350 -0.009 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 0.555 123.389 122.820 0.023 0.000 2.139 113 A HA -0.174 4.140 4.320 -0.009 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 -0.408 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 -1.432 119.880 121.223 0.149 0.000 2.463 114 L HA -0.014 4.320 4.340 -0.009 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 0.240 0.000 0.849 114 L CB -0.155 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 3.887 4.120 -0.009 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 64.379 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 -2.263 117.684 119.950 -0.005 0.000 2.731 117 F HA 0.322 4.843 4.527 -0.009 0.000 0.298 117 F C 2.072 177.873 175.800 0.002 0.000 1.106 117 F CA 0.521 58.522 58.000 0.002 0.000 1.329 117 F CB -0.905 38.097 39.000 0.005 0.000 1.100 117 F HN -0.064 nan 8.300 nan 0.000 0.592 118 G N 1.367 110.262 108.800 0.158 0.000 2.692 118 G HA2 -0.546 3.409 3.960 -0.009 0.000 0.339 118 G HA3 -0.546 3.409 3.960 -0.009 0.000 0.339 118 G C 1.323 176.271 174.900 0.081 0.000 1.226 118 G CA 1.304 46.457 45.100 0.089 0.000 0.979 118 G HN 0.296 nan 8.290 nan 0.000 0.549 119 K N 0.751 121.191 120.400 0.066 0.000 2.288 119 K HA 0.062 4.377 4.320 -0.009 0.000 0.201 119 K C 1.743 178.381 176.600 0.063 0.000 1.048 119 K CA 1.811 58.131 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 0.348 120.803 120.400 0.093 0.000 2.340 120 D HA 0.089 4.724 4.640 -0.009 0.000 0.220 120 D C -0.377 175.964 176.300 0.068 0.000 1.039 120 D CA 0.192 54.249 54.000 0.096 0.000 0.866 120 D CB 0.224 41.104 40.800 0.134 0.000 0.913 120 D HN 0.239 nan 8.370 nan 0.000 0.523 121 A N 2.515 125.370 122.820 0.058 0.000 2.440 121 A HA 0.337 4.652 4.320 -0.009 0.000 0.251 121 A C -1.859 175.671 177.584 -0.091 0.000 1.089 121 A CA -0.856 51.166 52.037 -0.025 0.000 0.779 121 A CB 0.193 19.203 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 62.591 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 0.192 4.526 4.340 -0.009 0.000 0.278 123 L C 0.602 177.284 176.870 -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 41.883 42.059 -0.645 0.000 1.142 123 L HN 0.240 nan 8.230 nan 0.000 0.443 124 L N 5.468 126.567 121.223 -0.207 0.000 2.265 124 L HA 0.559 4.894 4.340 -0.009 0.000 0.289 124 L C -0.703 176.081 176.870 -0.143 0.000 1.033 124 L CA 0.142 54.895 54.840 -0.144 0.000 0.814 124 L CB 0.818 42.830 42.059 -0.080 0.000 1.203 124 L HN 0.338 nan 8.230 nan 0.000 0.423 125 I N 4.284 124.758 120.570 -0.161 0.000 2.689 125 I HA 0.765 4.930 4.170 -0.009 0.000 0.299 125 I C -0.262 175.781 176.117 -0.122 0.000 1.059 125 I CA -0.433 60.767 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 4.518 127.269 122.820 -0.114 0.000 2.330 126 A HA 0.794 5.108 4.320 -0.009 0.000 0.327 126 A C -0.743 176.758 177.584 -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 3.080 122.874 119.914 -0.200 0.000 2.508 127 V HA 0.236 4.351 4.120 -0.009 0.000 0.281 127 V C 1.540 177.560 176.094 -0.123 0.000 1.041 127 V CA 0.686 62.861 62.300 -0.210 0.000 1.016 127 V CB 0.607 32.165 31.823 -0.442 0.000 0.984 127 V HN 1.215 nan 8.190 nan 0.000 0.478 128 T N 3.611 118.127 114.554 -0.063 0.000 3.259 128 T HA 0.174 4.518 4.350 -0.009 0.000 0.190 128 T C 0.458 175.150 174.700 -0.014 0.000 0.797 128 T CA 0.178 62.245 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 2.740 122.674 119.914 0.032 0.000 2.427 129 V HA 0.423 4.538 4.120 -0.009 0.000 0.286 129 V C 0.212 176.359 176.094 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 3.978 125.265 121.223 0.107 0.000 2.453 130 L HA 0.086 4.421 4.340 -0.009 0.000 0.272 130 L C 2.039 178.946 176.870 0.061 0.000 1.182 130 L CA 0.215 55.103 54.840 0.080 0.000 0.858 130 L CB 1.120 43.237 42.059 0.097 0.000 1.120 130 L HN 0.983 nan 8.230 nan 0.000 0.474 131 T N -1.671 112.908 114.554 0.042 0.000 2.897 131 T HA -0.116 4.229 4.350 -0.009 0.000 0.271 131 T C 1.079 175.798 174.700 0.032 0.000 1.084 131 T CA 0.839 62.959 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 0.608 123.445 122.820 0.029 0.000 2.032 135 A HA -0.220 4.095 4.320 -0.009 0.000 0.221 135 A C 1.942 179.532 177.584 0.011 0.000 1.165 135 A CA 2.464 54.514 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 0.076 115.783 115.700 0.012 0.000 2.423 136 S HA -0.158 4.307 4.470 -0.009 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 -0.466 62.739 63.200 0.008 0.000 0.785 136 S HN 0.619 nan 8.310 nan 0.000 0.495 137 D N 1.698 122.107 120.400 0.014 0.000 2.201 137 D HA 0.190 4.825 4.640 -0.009 0.000 0.209 137 D C 1.774 178.081 176.300 0.012 0.000 0.961 137 D CA 0.536 54.546 54.000 0.016 0.000 0.861 137 D CB -0.297 40.519 40.800 0.027 0.000 0.997 137 D HN 0.287 nan 8.370 nan 0.000 0.486 138 L N 0.528 121.757 121.223 0.011 0.000 2.265 138 L HA -0.075 4.260 4.340 -0.009 0.000 0.215 138 L C 2.234 179.084 176.870 -0.032 0.000 1.117 138 L CA 0.262 55.095 54.840 -0.013 0.000 0.782 138 L CB -0.186 41.858 42.059 -0.024 0.000 0.914 138 L HN 0.027 nan 8.230 nan 0.000 0.441 139 V N 0.157 120.060 119.914 -0.018 0.000 2.427 139 V HA -0.252 3.863 4.120 -0.009 0.000 0.248 139 V C 1.899 177.982 176.094 -0.018 0.000 1.051 139 V CA 1.872 64.160 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 0.171 120.565 120.400 -0.010 0.000 2.311 140 D HA -0.047 4.588 4.640 -0.009 0.000 0.212 140 D C 0.810 177.104 176.300 -0.011 0.000 0.972 140 D CA 0.837 54.833 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 -0.397 120.815 121.223 -0.019 0.000 2.365 141 L HA 0.506 4.841 4.340 -0.009 0.000 0.267 141 L C 1.416 178.263 176.870 -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 2.977 124.171 121.223 -0.048 0.000 2.132 145 L HA 0.508 4.843 4.340 -0.009 0.000 0.165 145 L C 1.242 178.122 176.870 0.016 0.000 0.732 145 L CA 1.363 56.199 54.840 -0.006 0.000 1.319 145 L CB -0.966 41.090 42.059 -0.006 0.000 1.395 145 L HN 0.799 nan 8.230 nan 0.000 0.421 146 S N -2.929 112.809 115.700 0.063 0.000 2.588 146 S HA 0.422 4.887 4.470 -0.009 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 -0.163 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 2.765 65.946 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 -0.439 122.435 122.820 0.089 0.000 1.929 148 A HA -0.348 3.966 4.320 -0.009 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 17.211 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 4.448 4.640 -0.009 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 0.509 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 4.229 4.550 -0.008 0.000 0.275 150 Y C 2.360 178.354 175.900 0.156 0.000 1.171 150 Y CA 1.684 59.852 58.100 0.114 0.000 1.123 150 Y CB -0.998 37.514 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 3.969 4.320 -0.009 0.000 0.220 151 A C 2.300 180.026 177.584 0.237 0.000 1.185 151 A CA 2.271 54.387 52.037 0.132 0.000 0.639 151 A CB -1.091 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 -0.676 119.774 120.200 0.416 0.000 2.051 152 E HA -0.254 4.091 4.350 -0.009 0.000 0.192 152 E C 2.303 178.954 176.600 0.086 0.000 0.991 152 E CA 1.299 57.866 56.400 0.278 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 4.134 4.340 -0.009 0.000 0.236 153 R C 2.325 178.595 176.300 -0.051 0.000 1.137 153 R CA 1.568 57.697 56.100 0.049 0.000 0.943 153 R CB -0.286 30.080 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 4.175 4.340 -0.009 0.000 0.211 154 L C 2.660 179.427 176.870 -0.172 0.000 1.071 154 L CA 2.229 56.951 54.840 -0.197 0.000 0.749 154 L CB -1.058 40.822 42.059 -0.298 0.000 0.890 154 L HN 0.351 nan 8.230 nan 0.000 0.431 155 A N -0.701 121.986 122.820 -0.220 0.000 1.917 155 A HA -0.233 4.081 4.320 -0.009 0.000 0.219 155 A C 2.500 179.791 177.584 -0.488 0.000 1.182 155 A CA 2.182 53.994 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 0.431 nan 8.150 nan 0.000 0.448 156 A N -0.721 121.947 122.820 -0.254 0.000 1.877 156 A HA -0.032 4.282 4.320 -0.009 0.000 0.216 156 A C 2.120 179.600 177.584 -0.172 0.000 1.186 156 A CA 1.740 53.707 52.037 -0.116 0.000 0.620 156 A CB -0.643 18.417 19.000 0.099 0.000 0.822 156 A HN 0.685 nan 8.150 nan 0.000 0.443 157 L N -0.046 121.105 121.223 -0.121 0.000 2.083 157 L HA -0.112 4.223 4.340 -0.009 0.000 0.209 157 L C 2.425 179.217 176.870 -0.131 0.000 1.083 157 L CA 2.704 57.486 54.840 -0.097 0.000 0.752 157 L CB -1.017 41.007 42.059 -0.059 0.000 0.899 157 L HN 0.392 nan 8.230 nan 0.000 0.433 158 T N -1.189 113.270 114.554 -0.159 0.000 2.821 158 T HA -0.227 4.118 4.350 -0.009 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 -0.012 0.000 0.871 158 T HN 0.418 nan 8.240 nan 0.000 0.454 159 Q N 1.574 121.056 119.800 -0.529 0.000 1.975 159 Q HA -0.114 4.221 4.340 -0.009 0.000 0.205 159 Q C 2.144 177.916 176.000 -0.380 0.000 0.990 159 Q CA 1.738 57.065 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 -0.575 119.674 120.400 -0.251 0.000 2.089 160 K HA -0.194 4.121 4.320 -0.009 0.000 0.210 160 K C 2.152 178.683 176.600 -0.115 0.000 1.048 160 K CA 1.528 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 -0.034 119.200 119.300 -0.109 0.000 2.491 161 C HA 0.076 4.530 4.460 -0.009 0.000 0.277 161 C C 1.583 176.532 174.990 -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 26.441 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 3.777 3.960 -0.009 0.000 0.231 162 G HA3 -0.178 3.777 3.960 -0.009 0.000 0.231 162 G C 0.037 174.906 174.900 -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 0.518 121.716 121.223 -0.041 0.000 2.464 163 L HA 0.227 4.562 4.340 -0.009 0.000 0.264 163 L C 1.337 178.259 176.870 0.086 0.000 1.199 163 L CA 0.225 55.073 54.840 0.014 0.000 0.818 163 L CB 0.283 42.361 42.059 0.032 0.000 1.102 163 L HN 0.044 nan 8.230 nan 0.000 0.473 164 D N 0.776 121.210 120.400 0.056 0.000 2.149 164 D HA 0.060 4.695 4.640 -0.009 0.000 0.201 164 D C 0.879 177.260 176.300 0.135 0.000 0.972 164 D CA 0.878 54.920 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 -1.018 107.773 108.800 -0.015 0.000 2.706 165 G HA2 0.517 4.472 3.960 -0.009 0.000 0.307 165 G HA3 0.517 4.472 3.960 -0.009 0.000 0.307 165 G C -1.677 172.859 174.900 -0.606 0.000 1.307 165 G CA -0.349 44.440 45.100 -0.520 0.000 0.790 165 G HN 0.015 nan 8.290 nan 0.000 0.503 166 V N -1.379 118.079 119.914 -0.761 0.000 3.159 166 V HA 0.742 4.857 4.120 -0.009 0.000 0.308 166 V C -0.922 175.021 176.094 -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 2.519 122.353 119.914 -0.134 0.000 2.448 167 V HA 0.749 4.864 4.120 -0.009 0.000 0.295 167 V C -0.239 175.855 176.094 0.001 0.000 1.025 167 V CA -0.170 62.091 62.300 -0.064 0.000 0.859 167 V CB 1.209 33.003 31.823 -0.049 0.000 0.988 167 V HN 1.210 nan 8.190 nan 0.000 0.431 168 C N 1.874 121.191 119.300 0.028 0.000 3.293 168 C HA 0.801 5.256 4.460 -0.009 0.000 0.362 168 C C 0.076 175.070 174.990 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 0.729 nan 8.230 nan 0.000 0.440 169 S N -0.022 115.665 115.700 -0.021 0.000 2.592 169 S HA 0.510 4.974 4.470 -0.009 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 3.174 125.971 122.820 -0.039 0.000 2.172 170 A HA -0.011 4.304 4.320 -0.009 0.000 0.216 170 A C 1.722 179.262 177.584 -0.074 0.000 1.154 170 A CA 0.877 52.887 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 2.329 171 Q HA 0.011 4.346 4.340 -0.009 0.000 0.208 171 Q C 0.154 176.053 176.000 -0.167 0.000 0.934 171 Q CA 0.617 56.363 55.803 -0.095 0.000 0.951 171 Q CB 0.070 28.769 28.738 -0.066 0.000 1.017 171 Q HN 0.760 nan 8.270 nan 0.000 0.490 172 E N -0.965 119.074 120.200 -0.268 0.000 2.665 172 E HA 0.144 4.489 4.350 -0.009 0.000 0.225 172 E C 1.132 177.427 176.600 -0.508 0.000 0.922 172 E CA 0.280 56.354 56.400 -0.543 0.000 1.242 172 E CB 0.445 29.577 29.700 -0.947 0.000 1.197 172 E HN 0.239 nan 8.360 nan 0.000 0.581 173 A N 0.884 123.568 122.820 -0.228 0.000 2.234 173 A HA -0.094 4.221 4.320 -0.009 0.000 0.216 173 A C 1.853 179.443 177.584 0.010 0.000 1.167 173 A CA 1.232 53.237 52.037 -0.054 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 -1.260 118.634 119.914 -0.034 0.000 2.599 174 V HA 0.009 4.124 4.120 -0.009 0.000 0.237 174 V C 2.319 178.438 176.094 0.042 0.000 1.081 174 V CA 1.070 63.376 62.300 0.009 0.000 1.107 174 V CB -0.861 30.954 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 0.013 0.000 2.127 175 R HA -0.113 4.222 4.340 -0.009 0.000 0.238 175 R C 2.217 178.652 176.300 0.226 0.000 1.134 175 R CA 1.777 57.920 56.100 0.073 0.000 0.975 175 R CB -0.243 30.089 30.300 0.054 0.000 0.865 175 R HN 0.536 nan 8.270 nan 0.000 0.447 176 F N 0.140 120.126 119.950 0.059 0.000 2.059 176 F HA -0.141 4.382 4.527 -0.007 0.000 0.289 176 F C 2.399 178.311 175.800 0.187 0.000 1.128 176 F CA 0.317 58.435 58.000 0.197 0.000 1.181 176 F CB -0.218 39.001 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 4.032 4.320 -0.009 0.000 0.206 177 K C 1.746 178.440 176.600 0.156 0.000 1.045 177 K CA 1.628 58.062 56.287 0.246 0.000 0.930 177 K CB -0.392 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 4.272 4.340 -0.009 0.000 0.201 178 Q C 1.707 177.674 176.000 -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 28.164 28.738 0.010 0.000 0.904 178 Q HN 0.076 nan 8.270 nan 0.000 0.427 179 V N 0.260 120.054 119.914 -0.199 0.000 2.867 179 V HA -0.112 4.003 4.120 -0.009 0.000 0.260 179 V C 1.130 176.873 176.094 -0.586 0.000 1.099 179 V CA 1.445 63.461 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 -0.314 119.687 119.950 0.086 0.000 2.746 180 F HA 0.612 5.134 4.527 -0.007 0.000 0.313 180 F C 1.371 177.230 175.800 0.097 0.000 1.095 180 F CA 0.000 58.045 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 3.761 3.960 -0.009 0.000 0.686 181 G HA3 -0.194 3.761 3.960 -0.009 0.000 0.686 181 G C 0.273 175.279 174.900 0.177 0.000 1.389 181 G CA -0.561 44.633 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 4.283 4.340 -0.009 0.000 0.211 182 Q C 2.295 178.362 176.000 0.111 0.000 0.978 182 Q CA 1.746 57.608 55.803 0.099 0.000 0.897 182 Q CB -0.065 28.711 28.738 0.063 0.000 0.956 182 Q HN 0.741 nan 8.270 nan 0.000 0.483 183 E N 0.139 120.419 120.200 0.134 0.000 2.016 183 E HA -0.038 4.307 4.350 -0.009 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 0.136 0.000 0.802 183 E CB -0.331 29.435 29.700 0.111 0.000 0.762 183 E HN 0.335 nan 8.360 nan 0.000 0.448 184 F N 3.247 123.221 119.950 0.041 0.000 2.506 184 F HA -0.051 4.471 4.527 -0.009 0.000 0.353 184 F C 0.546 176.362 175.800 0.027 0.000 1.194 184 F CA -0.333 57.670 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 4.540 4.320 -0.009 0.000 0.275 185 K C -0.569 175.872 176.600 -0.266 0.000 0.999 185 K CA -0.002 56.227 56.287 -0.096 0.000 0.980 185 K CB 0.934 33.420 32.500 -0.022 0.000 0.919 185 K HN 0.612 nan 8.250 nan 0.000 0.484 186 L N 2.665 123.830 121.223 -0.097 0.000 2.362 186 L HA 0.438 4.773 4.340 -0.009 0.000 0.275 186 L C -0.753 176.124 176.870 0.012 0.000 0.998 186 L CA -1.158 53.629 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 1.507 121.406 119.914 -0.025 0.000 2.407 187 V HA 0.435 4.550 4.120 -0.009 0.000 0.291 187 V C -0.044 176.069 176.094 0.031 0.000 1.018 187 V CA -0.438 61.878 62.300 0.027 0.000 0.842 187 V CB 2.138 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 5.099 4.350 -0.009 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 2.425 71.308 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 0.505 177.825 177.300 0.033 0.000 1.288 189 P CA -0.297 62.835 63.100 0.053 0.000 0.786 189 P CB 0.398 32.131 31.700 0.056 0.000 1.388 190 G N -0.391 108.425 108.800 0.027 0.000 2.324 190 G HA2 -0.161 3.794 3.960 -0.009 0.000 0.292 190 G HA3 -0.161 3.794 3.960 -0.009 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 0.344 nan 8.290 nan 0.000 0.506 191 I N 1.247 121.829 120.570 0.021 0.000 2.371 191 I HA 0.371 4.536 4.170 -0.009 0.000 0.282 191 I C 0.293 176.421 176.117 0.017 0.000 1.031 191 I CA -0.670 60.643 61.300 0.021 0.000 1.180 191 I CB 1.003 39.022 38.000 0.031 0.000 1.336 191 I HN 0.107 nan 8.210 nan 0.000 0.467 192 R N 7.708 128.215 120.500 0.012 0.000 2.246 192 R HA 0.390 4.725 4.340 -0.009 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 1.631 31.935 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 -0.452 176.854 177.300 0.010 0.000 1.470 193 P CA -0.438 62.669 63.100 0.013 0.000 1.001 193 P CB 0.476 32.187 31.700 0.018 0.000 1.332 194 Q N 2.206 122.010 119.800 0.007 0.000 3.174 194 Q HA -0.221 4.114 4.340 -0.009 0.000 0.153 194 Q C 0.572 176.575 176.000 0.006 0.000 1.698 194 Q CA 1.017 56.823 55.803 0.006 0.000 0.327 194 Q CB -1.761 26.980 28.738 0.005 0.000 0.810 194 Q HN 0.784 nan 8.270 nan 0.000 0.397 195 G N 1.683 110.486 108.800 0.004 0.000 2.273 195 G HA2 -0.292 3.663 3.960 -0.009 0.000 0.280 195 G HA3 -0.292 3.663 3.960 -0.009 0.000 0.280 195 G C -0.088 174.814 174.900 0.003 0.000 1.047 195 G CA 0.240 45.342 45.100 0.003 0.000 0.869 195 G HN 1.120 nan 8.290 nan 0.000 0.502 196 S N -0.888 114.814 115.700 0.003 0.000 2.561 196 S HA 0.536 5.000 4.470 -0.009 0.000 0.303 196 S C 0.020 174.620 174.600 -0.001 0.000 1.110 196 S CA -0.511 57.690 58.200 0.002 0.000 1.034 196 S CB 1.389 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 2.840 123.037 120.200 -0.004 0.000 2.465 197 E HA 0.309 4.654 4.350 -0.009 0.000 0.260 197 E C 0.775 177.371 176.600 -0.006 0.000 0.980 197 E CA 0.550 56.947 56.400 -0.006 0.000 0.927 197 E CB 0.871 30.565 29.700 -0.010 0.000 0.934 197 E HN 0.649 nan 8.360 nan 0.000 0.459 198 A N 3.981 126.798 122.820 -0.004 0.000 1.850 198 A HA 0.386 4.701 4.320 -0.009 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 17.929 19.000 -0.001 0.000 0.860 198 A HN 1.044 nan 8.150 nan 0.000 0.448 199 G N 0.245 109.042 108.800 -0.006 0.000 2.509 199 G HA2 -0.324 3.631 3.960 -0.009 0.000 0.256 199 G HA3 -0.324 3.631 3.960 -0.009 0.000 0.256 199 G C 0.379 175.277 174.900 -0.003 0.000 1.152 199 G CA 0.781 45.876 45.100 -0.008 0.000 0.951 199 G HN 0.854 nan 8.290 nan 0.000 0.559 200 D N 1.131 121.529 120.400 -0.003 0.000 2.371 200 D HA 0.092 4.727 4.640 -0.009 0.000 0.221 200 D C 1.183 177.487 176.300 0.007 0.000 0.986 200 D CA 1.057 55.058 54.000 0.003 0.000 0.899 200 D CB -0.093 40.708 40.800 0.003 0.000 0.902 200 D HN 0.507 nan 8.370 nan 0.000 0.530 201 Q N 0.089 119.892 119.800 0.005 0.000 2.392 201 Q HA 0.163 4.498 4.340 -0.009 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 1.712 122.219 120.500 0.011 0.000 4.019 202 R HA 0.253 4.588 4.340 -0.009 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 -0.266 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 4.525 4.340 -0.009 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 -0.866 29.434 30.300 -0.000 0.000 1.301 203 R HN 0.205 nan 8.270 nan 0.000 0.703 207 P HA -0.196 nan 4.420 nan 0.000 0.217 207 P C 1.498 178.803 177.300 0.010 0.000 1.158 207 P CA 1.650 64.760 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 0.245 120.450 120.200 0.007 0.000 2.002 208 E HA -0.249 4.096 4.350 -0.009 0.000 0.205 208 E C 2.057 178.658 176.600 0.000 0.000 1.020 208 E CA 1.567 57.969 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 4.217 4.340 -0.009 0.000 0.211 209 Q C 2.014 178.011 176.000 -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 1.871 124.690 122.820 -0.002 0.000 1.840 210 A HA -0.114 4.200 4.320 -0.009 0.000 0.214 210 A C 2.101 179.683 177.584 -0.004 0.000 1.198 210 A CA 1.175 53.211 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 0.558 121.778 121.223 -0.004 0.000 2.263 211 L HA -0.140 4.195 4.340 -0.009 0.000 0.216 211 L C 2.226 179.090 176.870 -0.010 0.000 1.111 211 L CA 2.428 57.262 54.840 -0.011 0.000 0.773 211 L CB -0.820 41.232 42.059 -0.011 0.000 0.906 211 L HN 0.311 nan 8.230 nan 0.000 0.439 212 S N 0.090 115.786 115.700 -0.007 0.000 2.345 212 S HA -0.092 4.373 4.470 -0.009 0.000 0.220 212 S C 2.092 176.689 174.600 -0.006 0.000 1.031 212 S CA 1.110 59.306 58.200 -0.006 0.000 0.996 212 S CB -0.747 62.449 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 0.277 4.592 4.320 -0.009 0.000 0.220 213 A C 1.807 179.393 177.584 0.004 0.000 1.160 213 A CA 1.585 53.619 52.037 -0.006 0.000 0.653 213 A CB -0.922 18.067 19.000 -0.017 0.000 0.801 213 A HN 1.126 nan 8.150 nan 0.000 0.455 214 G N -1.849 106.952 108.800 0.001 0.000 2.154 214 G HA2 -0.020 3.935 3.960 -0.009 0.000 0.186 214 G HA3 -0.020 3.935 3.960 -0.009 0.000 0.186 214 G C 0.398 175.299 174.900 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 -0.755 119.158 119.914 -0.001 0.000 2.720 215 V HA 0.386 4.501 4.120 -0.009 0.000 0.307 215 V C 1.231 177.304 176.094 -0.033 0.000 1.071 215 V CA 1.471 63.772 62.300 0.002 0.000 1.199 215 V CB 0.762 32.592 31.823 0.012 0.000 0.900 215 V HN 0.207 nan 8.190 nan 0.000 0.494 216 D N 2.875 123.257 120.400 -0.030 0.000 2.123 216 D HA 0.142 4.776 4.640 -0.009 0.000 0.200 216 D C -0.126 175.932 176.300 -0.403 0.000 0.976 216 D CA 2.005 55.898 54.000 -0.180 0.000 0.831 216 D CB -0.038 40.746 40.800 -0.027 0.000 0.974 216 D HN 0.773 nan 8.370 nan 0.000 0.469 220 I N 3.766 124.382 120.570 0.077 0.000 2.339 220 I HA 0.731 4.896 4.170 -0.009 0.000 0.290 220 I C 1.116 177.251 176.117 0.029 0.000 0.994 220 I CA 0.741 62.072 61.300 0.051 0.000 1.191 220 I CB 1.700 39.736 38.000 0.059 0.000 1.343 220 I HN 0.674 nan 8.210 nan 0.000 0.458 221 G N 4.915 113.719 108.800 0.007 0.000 2.593 221 G HA2 0.093 4.048 3.960 -0.009 0.000 0.212 221 G HA3 0.093 4.048 3.960 -0.009 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 0.963 121.427 120.500 -0.061 0.000 2.081 222 R HA -0.031 4.304 4.340 -0.009 0.000 0.235 222 R C -0.017 176.255 176.300 -0.047 0.000 1.131 222 R CA 1.612 57.666 56.100 -0.077 0.000 0.960 222 R CB -1.025 29.235 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 1.101 178.411 177.300 0.017 0.000 1.155 223 P CA 1.406 64.508 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 4.008 4.120 -0.009 0.000 0.245 224 V C 2.322 178.439 176.094 0.039 0.000 1.046 224 V CA 2.289 64.627 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 -2.670 111.837 114.554 -0.078 0.000 3.054 225 T HA -0.023 4.322 4.350 -0.009 0.000 0.259 225 T C 1.297 175.922 174.700 -0.126 0.000 1.092 225 T CA 0.469 62.474 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 2.073 121.819 119.800 -0.090 0.000 2.268 226 Q HA 0.315 4.650 4.340 -0.009 0.000 0.289 226 Q C -0.448 175.540 176.000 -0.021 0.000 0.893 226 Q CA -0.433 55.329 55.803 -0.068 0.000 1.057 226 Q CB 0.456 29.148 28.738 -0.076 0.000 1.173 226 Q HN 0.621 nan 8.270 nan 0.000 0.449 227 S N -1.870 113.835 115.700 0.009 0.000 2.614 227 S HA 0.352 4.816 4.470 -0.009 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 1.899 65.122 63.200 0.038 0.000 1.026 227 S HN 0.102 nan 8.310 nan 0.000 0.486 228 V N 2.719 122.657 119.914 0.039 0.000 2.843 228 V HA 0.132 4.247 4.120 -0.009 0.000 0.305 228 V C 0.446 176.576 176.094 0.060 0.000 1.120 228 V CA 1.340 63.667 62.300 0.046 0.000 1.254 228 V CB -0.233 31.610 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 4.504 4.640 -0.009 0.000 0.221 229 D C -1.337 175.020 176.300 0.096 0.000 1.193 229 D CA 0.845 54.888 54.000 0.072 0.000 0.900 229 D CB 0.102 40.929 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 1.628 64.873 63.100 0.243 0.000 0.844 230 P CB -0.091 31.871 31.700 0.437 0.000 0.787 231 A N 0.236 123.106 122.820 0.083 0.000 1.927 231 A HA -0.295 4.020 4.320 -0.009 0.000 0.220 231 A C 2.513 180.100 177.584 0.005 0.000 1.185 231 A CA 2.564 54.561 52.037 -0.066 0.000 0.639 231 A CB -1.678 17.249 19.000 -0.122 0.000 0.820 231 A HN 0.174 nan 8.150 nan 0.000 0.451 232 Q N -0.591 119.226 119.800 0.030 0.000 1.993 232 Q HA -0.122 4.213 4.340 -0.009 0.000 0.202 232 Q C 2.118 178.145 176.000 0.047 0.000 0.984 232 Q CA 2.668 58.489 55.803 0.030 0.000 0.837 232 Q CB -0.979 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 1.629 116.225 114.554 0.069 0.000 2.822 233 T HA -0.161 4.184 4.350 -0.009 0.000 0.270 233 T C 1.543 176.293 174.700 0.083 0.000 1.064 233 T CA 1.110 63.254 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 1.103 122.388 121.223 0.103 0.000 2.007 234 L HA -0.028 4.306 4.340 -0.009 0.000 0.205 234 L C 2.570 179.477 176.870 0.062 0.000 1.073 234 L CA 1.821 56.725 54.840 0.106 0.000 0.744 234 L CB -0.691 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 -0.178 120.246 120.400 0.039 0.000 2.074 235 K HA -0.234 4.081 4.320 -0.009 0.000 0.209 235 K C 1.891 178.505 176.600 0.024 0.000 1.048 235 K CA 1.586 57.886 56.287 0.022 0.000 0.926 235 K CB -0.019 32.486 32.500 0.010 0.000 0.713 235 K HN 0.429 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 4.124 4.320 -0.009 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 -0.896 18.122 19.000 0.030 0.000 0.846 236 A HN 0.374 nan 8.150 nan 0.000 0.447 237 I N 0.203 120.795 120.570 0.037 0.000 2.300 237 I HA -0.342 3.823 4.170 -0.009 0.000 0.252 237 I C 2.228 178.363 176.117 0.030 0.000 1.119 237 I CA 1.346 62.668 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 1.346 120.064 118.700 0.031 0.000 2.047 238 N HA -0.125 4.610 4.740 -0.009 0.000 0.193 238 N C 2.054 177.571 175.510 0.012 0.000 1.055 238 N CA 1.776 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 0.341 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 4.109 4.320 -0.009 0.000 0.219 239 A C 2.457 180.044 177.584 0.006 0.000 1.191 239 A CA 2.442 54.483 52.037 0.006 0.000 0.638 239 A CB -1.051 17.953 19.000 0.006 0.000 0.823 239 A HN 0.383 nan 8.150 nan 0.000 0.451 240 S N -0.268 115.438 115.700 0.010 0.000 2.413 240 S HA -0.162 4.303 4.470 -0.009 0.000 0.237 240 S C 1.035 175.639 174.600 0.007 0.000 1.044 240 S CA 1.461 59.667 58.200 0.009 0.000 1.024 240 S CB -0.494 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 1.554 122.781 121.223 0.007 0.000 3.035 241 L HA 0.312 4.647 4.340 -0.009 0.000 0.232 241 L C 0.334 177.202 176.870 -0.003 0.000 1.341 241 L CA -0.097 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 4.335 4.340 -0.009 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