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_I 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 -0.000 0.000 0.282 13 T C 0.133 174.803 174.700 -0.051 0.000 1.020 13 T CA -0.162 61.890 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 -0.488 118.188 118.700 -0.040 0.000 2.360 14 N HA 0.148 4.888 4.740 -0.000 0.000 0.211 14 N C 0.428 175.916 175.510 -0.036 0.000 1.147 14 N CA -0.025 53.004 53.050 -0.035 0.000 0.866 14 N CB 0.780 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 2.995 118.683 115.700 -0.021 0.000 2.549 15 S HA 0.116 4.586 4.470 -0.000 0.000 0.286 15 S C -1.697 172.900 174.600 -0.005 0.000 1.314 15 S CA -0.809 57.387 58.200 -0.008 0.000 1.062 15 S CB 0.910 64.121 63.200 0.018 0.000 0.865 15 S HN 0.102 nan 8.310 nan 0.000 0.498 16 P HA 0.130 nan 4.420 nan 0.000 0.255 16 P C -0.485 176.879 177.300 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 1.062 121.038 119.914 0.102 0.000 2.407 17 V HA 0.209 4.329 4.120 -0.000 0.000 0.278 17 V C 0.339 176.519 176.094 0.143 0.000 1.037 17 V CA -0.517 61.857 62.300 0.124 0.000 0.900 17 V CB 2.035 33.917 31.823 0.097 0.000 0.983 17 V HN -0.169 nan 8.190 nan 0.000 0.459 18 V N 5.661 125.672 119.914 0.162 0.000 2.444 18 V HA 0.406 4.526 4.120 -0.000 0.000 0.294 18 V C -0.182 176.002 176.094 0.149 0.000 1.022 18 V CA -0.688 61.710 62.300 0.163 0.000 0.850 18 V CB 1.841 33.794 31.823 0.217 0.000 0.992 18 V HN 0.578 nan 8.190 nan 0.000 0.426 19 V N 3.988 123.983 119.914 0.134 0.000 2.432 19 V HA 0.547 4.667 4.120 -0.000 0.000 0.275 19 V C 0.850 176.980 176.094 0.060 0.000 1.043 19 V CA -0.417 61.939 62.300 0.093 0.000 0.925 19 V CB 1.568 33.453 31.823 0.104 0.000 0.985 19 V HN 1.001 nan 8.190 nan 0.000 0.466 20 A N 6.623 129.466 122.820 0.039 0.000 2.444 20 A HA 0.438 4.758 4.320 -0.000 0.000 0.287 20 A C 0.154 177.751 177.584 0.022 0.000 1.195 20 A CA -0.214 51.841 52.037 0.030 0.000 0.858 20 A CB -0.449 18.561 19.000 0.016 0.000 1.117 20 A HN 0.860 nan 8.150 nan 0.000 0.521 21 L N 3.403 124.668 121.223 0.069 0.000 2.395 21 L HA 0.139 4.479 4.340 -0.000 0.000 0.268 21 L C -0.499 176.517 176.870 0.242 0.000 1.223 21 L CA -0.221 54.724 54.840 0.176 0.000 1.093 21 L CB -0.182 41.966 42.059 0.148 0.000 1.349 21 L HN 0.548 nan 8.230 nan 0.000 0.427 22 D N 1.454 121.955 120.400 0.169 0.000 3.133 22 D HA 0.178 4.818 4.640 -0.000 0.000 0.288 22 D C -0.352 176.000 176.300 0.086 0.000 1.346 22 D CA -0.093 53.969 54.000 0.103 0.000 0.934 22 D CB 0.012 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 4.758 4.550 -0.000 0.000 0.324 23 Y C 1.488 177.453 175.900 0.110 0.000 1.190 23 Y CA -0.581 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 0.576 119.740 119.070 0.158 0.000 2.517 24 H HA 0.197 4.753 4.556 -0.000 0.000 0.282 24 H C -0.680 174.761 175.328 0.188 0.000 1.023 24 H CA -0.080 56.047 56.048 0.132 0.000 1.169 24 H CB 0.030 29.826 29.762 0.057 0.000 1.454 24 H HN 0.604 nan 8.280 nan 0.000 0.556 25 N N -0.576 118.263 118.700 0.233 0.000 2.369 25 N HA 0.152 4.892 4.740 -0.000 0.000 0.287 25 N C 0.502 175.910 175.510 -0.170 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 1.805 121.994 120.500 -0.519 0.000 2.073 26 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 26 R C 0.299 176.387 176.300 -0.354 0.000 1.134 26 R CA 1.808 57.425 56.100 -0.805 0.000 0.952 26 R CB -0.033 29.645 30.300 -1.037 0.000 0.850 26 R HN 0.688 nan 8.270 nan 0.000 0.433 27 D N 0.407 120.684 120.400 -0.204 0.000 2.084 27 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 27 D C 1.528 177.781 176.300 -0.078 0.000 0.990 27 D CA 1.112 55.050 54.000 -0.103 0.000 0.826 27 D CB -0.523 40.246 40.800 -0.053 0.000 0.971 27 D HN 0.223 nan 8.370 nan 0.000 0.453 28 D N 0.596 120.980 120.400 -0.027 0.000 2.157 28 D HA -0.203 4.436 4.640 -0.000 0.000 0.191 28 D C 1.926 178.159 176.300 -0.111 0.000 1.004 28 D CA 1.701 55.746 54.000 0.074 0.000 0.854 28 D CB -0.065 40.878 40.800 0.240 0.000 0.936 28 D HN 0.151 nan 8.370 nan 0.000 0.446 29 A N 0.437 122.985 122.820 -0.454 0.000 1.854 29 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 29 A C 2.589 179.956 177.584 -0.361 0.000 1.192 29 A CA 0.750 52.185 52.037 -1.003 0.000 0.611 29 A CB -0.859 17.643 19.000 -0.828 0.000 0.832 29 A HN 0.305 nan 8.150 nan 0.000 0.442 30 L N -0.559 120.568 121.223 -0.160 0.000 2.187 30 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 30 L C 3.004 179.851 176.870 -0.039 0.000 1.100 30 L CA 0.771 55.575 54.840 -0.060 0.000 0.765 30 L CB -0.551 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 0.458 123.260 122.820 -0.029 0.000 1.834 31 A HA -0.311 4.009 4.320 -0.000 0.000 0.216 31 A C 2.131 179.743 177.584 0.047 0.000 1.203 31 A CA 1.849 53.897 52.037 0.019 0.000 0.621 31 A CB -1.105 17.927 19.000 0.055 0.000 0.841 31 A HN 0.400 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 -0.273 4.254 4.527 -0.000 0.000 0.299 32 F C 2.179 177.950 175.800 -0.048 0.000 1.096 32 F CA 2.459 60.445 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 0.818 120.789 119.914 0.096 0.000 2.282 33 V HA -0.367 3.752 4.120 -0.000 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 30.828 31.823 -0.133 0.000 0.645 33 V HN 0.367 nan 8.190 nan 0.000 0.447 34 D N 0.018 120.391 120.400 -0.045 0.000 2.182 34 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 34 D C 2.195 178.462 176.300 -0.054 0.000 0.986 34 D CA 1.179 55.169 54.000 -0.017 0.000 0.847 34 D CB -0.234 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 -0.131 0.000 2.147 35 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 35 K C 1.614 178.109 176.600 -0.176 0.000 1.049 35 K CA 0.537 56.729 56.287 -0.159 0.000 0.936 35 K CB 0.104 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 -2.669 117.771 120.570 -0.216 0.000 3.660 36 I HA 0.342 4.512 4.170 -0.000 0.000 0.285 36 I C -0.508 175.645 176.117 0.060 0.000 1.266 36 I CA -0.940 60.295 61.300 -0.108 0.000 0.987 36 I CB 1.238 39.136 38.000 -0.170 0.000 1.417 36 I HN -0.186 nan 8.210 nan 0.000 0.590 37 D N 0.222 120.657 120.400 0.058 0.000 2.837 37 D HA 0.308 4.948 4.640 -0.000 0.000 0.220 37 D C -2.453 173.666 176.300 -0.302 0.000 1.236 37 D CA -1.533 52.390 54.000 -0.129 0.000 0.838 37 D CB 2.712 43.434 40.800 -0.131 0.000 1.647 37 D HN 0.182 nan 8.370 nan 0.000 0.486 38 P HA -0.282 nan 4.420 nan 0.000 0.222 38 P C 1.395 178.536 177.300 -0.265 0.000 1.147 38 P CA 1.757 64.409 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 4.101 4.340 -0.000 0.000 0.253 39 R C 1.354 177.614 176.300 -0.066 0.000 1.165 39 R CA 2.322 58.349 56.100 -0.121 0.000 0.984 39 R CB -1.039 29.198 30.300 -0.106 0.000 0.873 39 R HN 0.265 nan 8.270 nan 0.000 0.456 40 D N -0.260 120.114 120.400 -0.043 0.000 2.137 40 D HA -0.028 4.612 4.640 -0.000 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 0.609 5.069 4.460 -0.000 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 -0.022 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 5.173 4.340 -0.000 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 1.452 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 1.540 122.810 121.223 0.077 0.000 2.334 43 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 43 L C -0.004 176.943 176.870 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 43.360 42.059 -0.123 0.000 1.231 43 L HN 0.419 nan 8.230 nan 0.000 0.438 44 K N 2.626 123.099 120.400 0.122 0.000 2.507 44 K HA 0.482 4.801 4.320 -0.000 0.000 0.253 44 K C -1.484 175.128 176.600 0.020 0.000 0.969 44 K CA -0.501 55.852 56.287 0.108 0.000 0.908 44 K CB 1.578 34.167 32.500 0.149 0.000 1.127 44 K HN 0.377 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 4.668 4.120 -0.000 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 33.266 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 -0.000 0.000 0.263 46 G HA3 0.425 4.385 3.960 -0.000 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 -0.093 120.292 120.400 -0.025 0.000 2.015 47 K HA -0.129 4.190 4.320 -0.000 0.000 0.216 47 K C 1.475 178.114 176.600 0.065 0.000 1.052 47 K CA 1.694 57.999 56.287 0.030 0.000 0.937 47 K CB -0.206 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 -0.000 0.000 0.271 51 T C 1.722 176.245 174.700 -0.296 0.000 1.105 51 T CA 1.741 63.800 62.100 -0.067 0.000 1.116 51 T CB -0.153 68.689 68.868 -0.043 0.000 0.878 51 T HN 0.233 nan 8.240 nan 0.000 0.509 52 L N -1.429 119.476 121.223 -0.531 0.000 2.316 52 L HA 0.302 4.642 4.340 -0.000 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 -1.069 0.000 0.820 52 L CB 0.147 41.250 42.059 -1.593 0.000 0.992 52 L HN 0.234 nan 8.230 nan 0.000 0.466 53 F N -0.571 119.212 119.950 -0.278 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 -0.308 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 -0.000 0.000 0.256 54 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.256 54 G C -1.556 172.816 174.900 -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 1.420 178.751 177.300 0.053 0.000 1.158 55 P CA 1.603 64.716 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 -0.000 0.000 0.204 56 Q C 1.893 177.959 176.000 0.110 0.000 0.984 56 Q CA 1.613 57.452 55.803 0.061 0.000 0.846 56 Q CB -1.505 27.267 28.738 0.057 0.000 0.902 56 Q HN 0.166 nan 8.270 nan 0.000 0.421 57 F N -0.530 119.412 119.950 -0.014 0.000 2.269 57 F HA -0.107 4.420 4.527 -0.000 0.000 0.301 57 F C 1.720 177.532 175.800 0.020 0.000 1.082 57 F CA 0.941 58.937 58.000 -0.007 0.000 1.360 57 F CB -0.124 38.893 39.000 0.028 0.000 1.041 57 F HN -0.031 nan 8.300 nan 0.000 0.512 58 V N 0.872 120.819 119.914 0.054 0.000 2.515 58 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 58 V C 2.439 178.505 176.094 -0.047 0.000 1.058 58 V CA 1.830 64.130 62.300 -0.000 0.000 1.064 58 V CB -0.611 31.328 31.823 0.193 0.000 0.675 58 V HN 0.270 nan 8.190 nan 0.000 0.461 59 R N -0.070 120.425 120.500 -0.007 0.000 2.092 59 R HA -0.134 4.206 4.340 -0.000 0.000 0.231 59 R C 2.263 178.533 176.300 -0.049 0.000 1.119 59 R CA 1.413 57.512 56.100 -0.002 0.000 0.970 59 R CB -0.270 30.045 30.300 0.025 0.000 0.864 59 R HN 0.607 nan 8.270 nan 0.000 0.440 60 E N 0.976 121.112 120.200 -0.106 0.000 2.051 60 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 60 E C 2.098 178.592 176.600 -0.177 0.000 0.991 60 E CA 1.120 57.438 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 0.278 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 4.118 4.340 -0.000 0.000 0.210 61 L C 2.453 179.307 176.870 -0.026 0.000 1.092 61 L CA 1.149 55.826 54.840 -0.271 0.000 0.759 61 L CB -0.382 41.422 42.059 -0.426 0.000 0.903 61 L HN 0.161 nan 8.230 nan 0.000 0.435 62 Q N -0.698 119.090 119.800 -0.021 0.000 2.187 62 Q HA -0.192 4.148 4.340 -0.000 0.000 0.199 62 Q C 2.206 178.232 176.000 0.044 0.000 0.957 62 Q CA 0.730 56.561 55.803 0.046 0.000 0.857 62 Q CB 0.074 28.837 28.738 0.042 0.000 0.929 62 Q HN 0.308 nan 8.270 nan 0.000 0.453 63 Q N 0.872 120.683 119.800 0.017 0.000 2.170 63 Q HA -0.097 4.242 4.340 -0.000 0.000 0.203 63 Q C 1.205 177.222 176.000 0.029 0.000 0.976 63 Q CA 1.389 57.201 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 -1.643 118.898 120.500 0.068 0.000 2.313 64 R HA 0.164 4.504 4.340 -0.000 0.000 0.199 64 R C 0.970 177.312 176.300 0.070 0.000 0.958 64 R CA 0.597 56.764 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 0.400 nan 8.270 nan 0.000 0.481 65 G N 0.479 109.309 108.800 0.050 0.000 2.217 65 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.246 65 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.246 65 G C 0.164 175.021 174.900 -0.072 0.000 0.990 65 G CA -0.323 44.745 45.100 -0.055 0.000 0.627 65 G HN 0.187 nan 8.290 nan 0.000 0.522 66 F N 1.733 121.643 119.950 -0.067 0.000 2.440 66 F HA 0.508 5.034 4.527 -0.000 0.000 0.323 66 F C 0.725 176.472 175.800 -0.088 0.000 1.192 66 F CA -0.310 57.640 58.000 -0.084 0.000 1.252 66 F CB 0.396 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 1.756 122.192 120.400 0.059 0.000 2.280 67 D HA 0.313 4.953 4.640 -0.000 0.000 0.243 67 D C -0.190 176.148 176.300 0.062 0.000 1.129 67 D CA -0.076 53.883 54.000 -0.068 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 2.100 122.794 120.570 0.207 0.000 2.498 68 I HA 0.319 4.489 4.170 -0.000 0.000 0.301 68 I C -0.152 176.228 176.117 0.439 0.000 0.984 68 I CA -0.917 60.529 61.300 0.243 0.000 1.204 68 I CB 0.806 38.900 38.000 0.157 0.000 1.362 68 I HN 0.213 nan 8.210 nan 0.000 0.471 69 F N 7.280 127.351 119.950 0.202 0.000 2.366 69 F HA 0.426 4.953 4.527 -0.000 0.000 0.366 69 F C -0.878 174.934 175.800 0.019 0.000 1.096 69 F CA -1.787 56.304 58.000 0.152 0.000 1.060 69 F CB 0.912 40.021 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 4.580 4.340 -0.000 0.000 0.282 70 L C -0.499 176.029 176.870 -0.570 0.000 1.110 70 L CA 0.352 55.049 54.840 -0.238 0.000 0.863 70 L CB -0.051 41.896 42.059 -0.186 0.000 1.207 70 L HN 0.648 nan 8.230 nan 0.000 0.454 71 D N 4.643 124.580 120.400 -0.772 0.000 2.493 71 D HA 0.226 4.865 4.640 -0.000 0.000 0.235 71 D C 0.351 176.326 176.300 -0.542 0.000 1.117 71 D CA -0.037 53.440 54.000 -0.871 0.000 0.930 71 D CB 0.226 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 2.149 123.009 121.223 -0.605 0.000 2.766 72 L HA 0.243 4.583 4.340 -0.000 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 1.459 121.596 120.400 -0.439 0.000 3.540 73 K HA -0.204 4.116 4.320 -0.000 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 -1.756 30.617 32.500 -0.210 0.000 1.523 73 K HN 0.171 nan 8.250 nan 0.000 0.450 74 F N 0.903 120.880 119.950 0.045 0.000 2.635 74 F HA -0.105 4.422 4.527 -0.000 0.000 0.379 74 F C 1.499 177.429 175.800 0.217 0.000 1.094 74 F CA 0.286 58.343 58.000 0.095 0.000 1.300 74 F CB 0.218 39.242 39.000 0.040 0.000 1.035 74 F HN 0.352 nan 8.300 nan 0.000 0.581 75 H N 2.671 121.909 119.070 0.280 0.000 2.734 75 H HA 0.167 4.723 4.556 -0.000 0.000 0.247 75 H C -1.273 174.110 175.328 0.091 0.000 1.415 75 H CA -0.661 55.489 56.048 0.169 0.000 1.514 75 H CB 0.136 29.963 29.762 0.108 0.000 1.841 75 H HN 0.682 nan 8.280 nan 0.000 0.609 76 D N 1.637 122.132 120.400 0.157 0.000 2.846 76 D HA 0.234 4.874 4.640 -0.000 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 42.858 40.800 0.014 0.000 1.364 76 D HN 0.506 nan 8.370 nan 0.000 0.613 77 I N -1.146 119.431 120.570 0.011 0.000 2.638 77 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 77 I C -1.755 174.382 176.117 0.033 0.000 1.088 77 I CA -1.438 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 0.045 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 -1.370 117.364 118.700 0.057 0.000 2.043 79 N HA -0.142 4.598 4.740 -0.000 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 0.098 0.000 1.027 79 N HN 0.085 nan 8.380 nan 0.000 0.422 80 T N 1.243 115.837 114.554 0.067 0.000 2.684 80 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 80 T C 1.984 176.659 174.700 -0.042 0.000 1.036 80 T CA 1.472 63.580 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 -0.071 4.248 4.320 -0.000 0.000 0.218 81 A C 2.702 180.244 177.584 -0.070 0.000 1.203 81 A CA 2.500 54.504 52.037 -0.055 0.000 0.638 81 A CB -1.442 17.584 19.000 0.043 0.000 0.831 81 A HN 0.554 nan 8.150 nan 0.000 0.450 82 A N -1.600 121.202 122.820 -0.030 0.000 1.908 82 A HA -0.247 4.072 4.320 -0.000 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 -1.030 17.911 19.000 -0.099 0.000 0.818 82 A HN 0.730 nan 8.150 nan 0.000 0.445 83 H N -0.668 118.364 119.070 -0.063 0.000 2.353 83 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 83 H C 2.619 177.877 175.328 -0.116 0.000 1.090 83 H CA 1.450 57.463 56.048 -0.059 0.000 1.327 83 H CB -0.368 29.357 29.762 -0.061 0.000 1.383 83 H HN 0.546 nan 8.280 nan 0.000 0.508 84 A N 0.752 123.473 122.820 -0.166 0.000 1.858 84 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 84 A C 2.852 180.307 177.584 -0.214 0.000 1.190 84 A CA 1.702 53.456 52.037 -0.472 0.000 0.617 84 A CB -1.025 17.150 19.000 -1.374 0.000 0.827 84 A HN 0.199 nan 8.150 nan 0.000 0.443 85 V N -0.076 119.788 119.914 -0.084 0.000 2.282 85 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 85 V C 3.054 179.140 176.094 -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 -0.455 122.346 122.820 -0.032 0.000 1.969 86 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 86 A C 2.387 179.953 177.584 -0.031 0.000 1.169 86 A CA 1.849 53.859 52.037 -0.045 0.000 0.635 86 A CB -0.664 18.442 19.000 0.176 0.000 0.810 86 A HN 0.603 nan 8.150 nan 0.000 0.445 87 A N -0.196 122.644 122.820 0.033 0.000 1.972 87 A HA 0.182 4.502 4.320 -0.000 0.000 0.219 87 A C 2.419 180.032 177.584 0.050 0.000 1.169 87 A CA 1.914 53.992 52.037 0.069 0.000 0.635 87 A CB -0.767 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 -0.000 0.000 0.214 88 A C 2.475 179.999 177.584 -0.100 0.000 1.187 88 A CA 1.672 53.719 52.037 0.017 0.000 0.614 88 A CB -1.010 18.024 19.000 0.056 0.000 0.826 88 A HN 1.055 nan 8.150 nan 0.000 0.442 89 A N -0.136 122.506 122.820 -0.297 0.000 2.024 89 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 89 A C 1.735 179.090 177.584 -0.381 0.000 1.164 89 A CA 1.875 53.549 52.037 -0.606 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 -0.401 119.912 120.400 -0.145 0.000 2.149 90 D HA -0.052 4.588 4.640 -0.000 0.000 0.201 90 D C 1.871 178.215 176.300 0.074 0.000 0.972 90 D CA 0.653 54.704 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 -0.023 121.236 121.223 0.060 0.000 2.191 91 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 91 L C 1.566 178.481 176.870 0.075 0.000 1.103 91 L CA 1.271 56.164 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 0.247 nan 8.230 nan 0.000 0.438 92 G N -0.663 108.164 108.800 0.044 0.000 2.175 92 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 92 G HA3 -0.268 3.692 3.960 -0.000 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 -1.766 118.192 119.914 0.072 0.000 3.083 93 V HA 0.436 4.556 4.120 -0.000 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 32.416 31.823 0.097 0.000 0.950 93 V HN 0.959 nan 8.190 nan 0.000 0.506 97 N N 1.884 120.520 118.700 -0.107 0.000 2.487 97 N HA 0.830 5.570 4.740 -0.000 0.000 0.292 97 N C -1.264 174.098 175.510 -0.247 0.000 1.108 97 N CA -0.065 52.889 53.050 -0.161 0.000 0.956 97 N CB 1.946 40.269 38.487 -0.275 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 0.153 4.273 4.120 -0.000 0.000 0.299 98 V C -1.092 174.941 176.094 -0.102 0.000 1.276 98 V CA -0.751 61.526 62.300 -0.039 0.000 0.993 98 V CB 2.137 33.987 31.823 0.046 0.000 1.076 98 V HN 0.668 nan 8.190 nan 0.000 0.434 99 H N 3.052 122.082 119.070 -0.066 0.000 2.668 99 H HA 0.405 4.961 4.556 -0.000 0.000 0.303 99 H C 0.935 176.152 175.328 -0.186 0.000 1.074 99 H CA 0.570 56.501 56.048 -0.196 0.000 1.406 99 H CB 2.063 31.540 29.762 -0.475 0.000 1.442 99 H HN 0.852 nan 8.280 nan 0.000 0.482 100 A N 3.224 126.021 122.820 -0.038 0.000 1.972 100 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 100 A C 2.127 179.685 177.584 -0.044 0.000 1.169 100 A CA 1.537 53.545 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 4.457 4.470 -0.000 0.000 0.245 101 S C 1.582 176.211 174.600 0.048 0.000 0.976 101 S CA 0.718 58.901 58.200 -0.028 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 0.870 109.679 108.800 0.015 0.000 2.985 102 G HA2 0.469 4.429 3.960 -0.000 0.000 0.209 102 G HA3 0.469 4.429 3.960 -0.000 0.000 0.209 102 G C 0.655 175.639 174.900 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 -1.700 107.150 108.800 0.083 0.000 2.690 103 G HA2 0.284 4.244 3.960 -0.000 0.000 0.686 103 G HA3 0.284 4.244 3.960 -0.000 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 4.423 4.320 -0.000 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 -0.388 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 1.821 124.646 122.820 0.009 0.000 1.883 109 A HA 0.279 4.599 4.320 -0.000 0.000 0.217 109 A C 2.491 180.077 177.584 0.003 0.000 1.186 109 A CA 2.505 54.545 52.037 0.005 0.000 0.624 109 A CB -1.172 17.836 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 -0.194 4.126 4.320 -0.000 0.000 0.216 110 A C 2.235 179.827 177.584 0.015 0.000 1.190 110 A CA 2.007 54.057 52.037 0.021 0.000 0.617 110 A CB -0.607 18.421 19.000 0.046 0.000 0.827 110 A HN 0.598 nan 8.150 nan 0.000 0.443 111 R N -0.064 120.442 120.500 0.009 0.000 2.115 111 R HA -0.245 4.095 4.340 -0.000 0.000 0.239 111 R C 2.072 178.381 176.300 0.015 0.000 1.133 111 R CA 2.261 58.363 56.100 0.005 0.000 0.935 111 R CB -0.464 29.834 30.300 -0.004 0.000 0.853 111 R HN 0.672 nan 8.270 nan 0.000 0.433 112 E N -0.223 119.983 120.200 0.010 0.000 2.070 112 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 112 E C 1.930 178.547 176.600 0.029 0.000 1.004 112 E CA 1.380 57.788 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 4.146 4.320 -0.000 0.000 0.221 113 A C 1.994 179.686 177.584 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 -0.015 4.325 4.340 -0.000 0.000 0.219 114 L C 2.223 179.255 176.870 0.270 0.000 1.088 114 L CA 0.129 55.114 54.840 0.240 0.000 0.849 114 L CB -0.156 41.945 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 -0.000 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 -1.609 30.231 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 1.131 178.241 177.300 -0.316 0.000 1.144 116 P CA 1.407 64.381 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 -2.264 117.684 119.950 -0.005 0.000 2.731 117 F HA 0.322 4.849 4.527 -0.000 0.000 0.298 117 F C 2.072 177.873 175.800 0.002 0.000 1.106 117 F CA 0.519 58.520 58.000 0.002 0.000 1.329 117 F CB -0.905 38.098 39.000 0.005 0.000 1.100 117 F HN -0.064 nan 8.300 nan 0.000 0.592 118 G N 1.368 110.263 108.800 0.158 0.000 2.692 118 G HA2 -0.546 3.414 3.960 -0.000 0.000 0.339 118 G HA3 -0.546 3.414 3.960 -0.000 0.000 0.339 118 G C 1.324 176.272 174.900 0.081 0.000 1.226 118 G CA 1.305 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 0.750 121.189 120.400 0.066 0.000 2.288 119 K HA 0.061 4.381 4.320 -0.000 0.000 0.201 119 K C 1.745 178.383 176.600 0.063 0.000 1.048 119 K CA 1.813 58.133 56.287 0.054 0.000 0.956 119 K CB -0.133 32.394 32.500 0.046 0.000 0.746 119 K HN 0.403 nan 8.250 nan 0.000 0.461 120 D N 0.347 120.803 120.400 0.093 0.000 2.340 120 D HA 0.089 4.729 4.640 -0.000 0.000 0.220 120 D C -0.375 175.965 176.300 0.068 0.000 1.039 120 D CA 0.193 54.250 54.000 0.096 0.000 0.866 120 D CB 0.222 41.102 40.800 0.134 0.000 0.913 120 D HN 0.239 nan 8.370 nan 0.000 0.523 121 A N 2.517 125.372 122.820 0.058 0.000 2.440 121 A HA 0.336 4.656 4.320 -0.000 0.000 0.251 121 A C -1.858 175.671 177.584 -0.091 0.000 1.089 121 A CA -0.856 51.167 52.037 -0.025 0.000 0.779 121 A CB 0.192 19.202 19.000 0.017 0.000 1.022 121 A HN -0.013 nan 8.150 nan 0.000 0.492 122 P HA 0.268 nan 4.420 nan 0.000 0.275 122 P C -0.670 176.479 177.300 -0.251 0.000 1.266 122 P CA -0.388 62.591 63.100 -0.202 0.000 0.793 122 P CB 0.511 32.104 31.700 -0.179 0.000 1.074 123 L N 0.414 121.392 121.223 -0.408 0.000 2.331 123 L HA 0.191 4.531 4.340 -0.000 0.000 0.278 123 L C 0.603 177.285 176.870 -0.314 0.000 1.106 123 L CA -0.595 54.004 54.840 -0.402 0.000 0.824 123 L CB 0.210 41.882 42.059 -0.645 0.000 1.142 123 L HN 0.241 nan 8.230 nan 0.000 0.443 124 L N 5.466 126.565 121.223 -0.207 0.000 2.265 124 L HA 0.559 4.899 4.340 -0.000 0.000 0.289 124 L C -0.704 176.081 176.870 -0.143 0.000 1.033 124 L CA 0.141 54.895 54.840 -0.145 0.000 0.814 124 L CB 0.819 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 4.286 124.760 120.570 -0.161 0.000 2.689 125 I HA 0.765 4.935 4.170 -0.000 0.000 0.299 125 I C -0.263 175.781 176.117 -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 4.521 127.273 122.820 -0.114 0.000 2.330 126 A HA 0.794 5.114 4.320 -0.000 0.000 0.327 126 A C -0.742 176.758 177.584 -0.140 0.000 1.155 126 A CA -0.678 51.293 52.037 -0.110 0.000 0.803 126 A CB 1.072 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 3.078 122.872 119.914 -0.200 0.000 2.488 127 V HA 0.236 4.356 4.120 -0.000 0.000 0.277 127 V C 1.540 177.560 176.094 -0.123 0.000 1.046 127 V CA 0.685 62.859 62.300 -0.210 0.000 0.986 127 V CB 0.608 32.166 31.823 -0.442 0.000 0.989 127 V HN 1.215 nan 8.190 nan 0.000 0.475 128 T N 3.613 118.129 114.554 -0.063 0.000 3.259 128 T HA 0.173 4.523 4.350 -0.000 0.000 0.190 128 T C 0.458 175.150 174.700 -0.014 0.000 0.797 128 T CA 0.179 62.246 62.100 -0.054 0.000 2.302 128 T CB 0.063 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 -0.000 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 1.185 33.098 31.823 0.150 0.000 0.982 129 V HN 0.509 nan 8.190 nan 0.000 0.452 130 L N 3.979 125.266 121.223 0.107 0.000 2.453 130 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 130 L C 2.040 178.947 176.870 0.061 0.000 1.182 130 L CA 0.216 55.104 54.840 0.080 0.000 0.858 130 L CB 1.121 43.239 42.059 0.097 0.000 1.120 130 L HN 0.984 nan 8.230 nan 0.000 0.474 131 T N -1.667 112.913 114.554 0.042 0.000 2.897 131 T HA -0.116 4.234 4.350 -0.000 0.000 0.271 131 T C 1.079 175.798 174.700 0.032 0.000 1.084 131 T CA 0.842 62.962 62.100 0.032 0.000 1.123 131 T CB -0.240 68.642 68.868 0.023 0.000 0.865 131 T HN 0.688 nan 8.240 nan 0.000 0.496 135 A N 0.609 123.446 122.820 0.029 0.000 2.032 135 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 135 A C 1.942 179.532 177.584 0.011 0.000 1.165 135 A CA 2.467 54.517 52.037 0.021 0.000 0.645 135 A CB -0.813 18.198 19.000 0.019 0.000 0.807 135 A HN 0.552 nan 8.150 nan 0.000 0.453 136 S N 0.070 115.777 115.700 0.012 0.000 2.423 136 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 136 S C 1.149 175.754 174.600 0.008 0.000 1.014 136 S CA 1.505 59.709 58.200 0.008 0.000 0.965 136 S CB -0.465 62.740 63.200 0.008 0.000 0.785 136 S HN 0.619 nan 8.310 nan 0.000 0.495 137 D N 1.695 122.104 120.400 0.014 0.000 2.201 137 D HA 0.190 4.830 4.640 -0.000 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 0.527 121.757 121.223 0.011 0.000 2.275 138 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 138 L C 2.233 179.084 176.870 -0.032 0.000 1.119 138 L CA 0.262 55.094 54.840 -0.013 0.000 0.790 138 L CB -0.184 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 0.156 120.059 119.914 -0.018 0.000 2.427 139 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 139 V C 1.898 177.982 176.094 -0.018 0.000 1.051 139 V CA 1.872 64.159 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 0.171 120.564 120.400 -0.010 0.000 2.311 140 D HA -0.047 4.593 4.640 -0.000 0.000 0.212 140 D C 0.810 177.104 176.300 -0.011 0.000 0.972 140 D CA 0.836 54.832 54.000 -0.007 0.000 0.887 140 D CB -0.113 40.686 40.800 -0.001 0.000 0.915 140 D HN 0.397 nan 8.370 nan 0.000 0.497 141 L N -0.396 120.816 121.223 -0.019 0.000 2.365 141 L HA 0.506 4.846 4.340 -0.000 0.000 0.267 141 L C 1.417 178.263 176.870 -0.039 0.000 1.033 141 L CA -1.191 53.634 54.840 -0.025 0.000 0.802 141 L CB 0.901 42.943 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 0.508 4.847 4.340 -0.000 0.000 0.165 145 L C 1.242 178.122 176.870 0.016 0.000 0.732 145 L CA 1.364 56.200 54.840 -0.006 0.000 1.319 145 L CB -0.966 41.090 42.059 -0.006 0.000 1.395 145 L HN 0.799 nan 8.230 nan 0.000 0.421 146 S N -2.928 112.810 115.700 0.063 0.000 2.588 146 S HA 0.423 4.893 4.470 -0.000 0.000 0.269 146 S C -2.447 172.230 174.600 0.129 0.000 1.157 146 S CA -1.045 57.198 58.200 0.072 0.000 0.824 146 S CB 1.688 64.924 63.200 0.060 0.000 1.126 146 S HN 0.177 nan 8.310 nan 0.000 0.464 147 P HA -0.162 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 -0.437 122.436 122.820 0.089 0.000 1.929 148 A HA -0.348 3.972 4.320 -0.000 0.000 0.221 148 A C 2.055 179.743 177.584 0.173 0.000 1.211 148 A CA 2.729 54.810 52.037 0.075 0.000 0.657 148 A CB -1.799 17.212 19.000 0.018 0.000 0.827 148 A HN 0.217 nan 8.150 nan 0.000 0.462 149 D N -1.780 118.720 120.400 0.168 0.000 2.095 149 D HA -0.187 4.453 4.640 -0.000 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 4.234 4.550 -0.000 0.000 0.275 150 Y C 2.360 178.354 175.900 0.156 0.000 1.171 150 Y CA 1.682 59.850 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 3.974 4.320 -0.000 0.000 0.220 151 A C 2.300 180.026 177.584 0.238 0.000 1.185 151 A CA 2.271 54.388 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 -0.676 119.774 120.200 0.416 0.000 2.051 152 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 152 E C 2.303 178.954 176.600 0.086 0.000 0.991 152 E CA 1.296 57.864 56.400 0.279 0.000 0.799 152 E CB -0.155 29.817 29.700 0.453 0.000 0.748 152 E HN 0.631 nan 8.360 nan 0.000 0.449 153 R N 0.008 120.561 120.500 0.089 0.000 2.080 153 R HA -0.201 4.138 4.340 -0.000 0.000 0.236 153 R C 2.325 178.595 176.300 -0.051 0.000 1.137 153 R CA 1.570 57.700 56.100 0.049 0.000 0.943 153 R CB -0.287 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 0.881 122.004 121.223 -0.166 0.000 1.989 154 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 154 L C 2.659 179.426 176.870 -0.172 0.000 1.071 154 L CA 2.230 56.952 54.840 -0.197 0.000 0.749 154 L CB -1.057 40.823 42.059 -0.298 0.000 0.890 154 L HN 0.352 nan 8.230 nan 0.000 0.431 155 A N -0.704 121.983 122.820 -0.220 0.000 1.917 155 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 155 A C 2.501 179.791 177.584 -0.489 0.000 1.182 155 A CA 2.176 53.987 52.037 -0.376 0.000 0.633 155 A CB -1.014 17.529 19.000 -0.761 0.000 0.819 155 A HN 0.430 nan 8.150 nan 0.000 0.448 156 A N -0.715 121.953 122.820 -0.254 0.000 1.877 156 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 156 A C 2.120 179.600 177.584 -0.173 0.000 1.186 156 A CA 1.741 53.708 52.037 -0.116 0.000 0.620 156 A CB -0.644 18.416 19.000 0.099 0.000 0.822 156 A HN 0.685 nan 8.150 nan 0.000 0.443 157 L N -0.046 121.104 121.223 -0.122 0.000 2.083 157 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 157 L C 2.426 179.217 176.870 -0.131 0.000 1.083 157 L CA 2.705 57.487 54.840 -0.097 0.000 0.752 157 L CB -1.017 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 -1.189 113.270 114.554 -0.159 0.000 2.821 158 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 158 T C 1.681 176.234 174.700 -0.245 0.000 1.046 158 T CA 1.499 63.525 62.100 -0.123 0.000 1.139 158 T CB -0.109 68.751 68.868 -0.013 0.000 0.871 158 T HN 0.419 nan 8.240 nan 0.000 0.454 159 Q N 1.572 121.055 119.800 -0.529 0.000 1.975 159 Q HA -0.113 4.227 4.340 -0.000 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 -0.793 0.000 0.845 159 Q CB -0.176 28.030 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 -0.000 0.000 0.210 160 K C 2.151 178.683 176.600 -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 -0.033 119.202 119.300 -0.109 0.000 2.491 161 C HA 0.075 4.535 4.460 -0.000 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 -1.270 26.439 27.740 -0.052 0.000 1.745 161 C HN 0.813 nan 8.230 nan 0.000 0.558 162 G N -0.184 108.557 108.800 -0.099 0.000 2.141 162 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.231 162 G HA3 -0.178 3.782 3.960 -0.000 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 0.521 121.719 121.223 -0.041 0.000 2.464 163 L HA 0.227 4.567 4.340 -0.000 0.000 0.264 163 L C 1.336 178.258 176.870 0.086 0.000 1.199 163 L CA 0.225 55.073 54.840 0.013 0.000 0.818 163 L CB 0.284 42.362 42.059 0.031 0.000 1.102 163 L HN 0.044 nan 8.230 nan 0.000 0.473 164 D N 0.782 121.216 120.400 0.056 0.000 2.149 164 D HA 0.060 4.700 4.640 -0.000 0.000 0.201 164 D C 0.880 177.261 176.300 0.135 0.000 0.972 164 D CA 0.878 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 -1.019 107.772 108.800 -0.015 0.000 2.706 165 G HA2 0.517 4.477 3.960 -0.000 0.000 0.307 165 G HA3 0.517 4.477 3.960 -0.000 0.000 0.307 165 G C -1.677 172.860 174.900 -0.606 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 -1.379 118.079 119.914 -0.761 0.000 3.159 166 V HA 0.742 4.862 4.120 -0.000 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 -0.433 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 2.517 122.351 119.914 -0.134 0.000 2.448 167 V HA 0.749 4.869 4.120 -0.000 0.000 0.295 167 V C -0.240 175.854 176.094 0.001 0.000 1.025 167 V CA -0.171 62.091 62.300 -0.064 0.000 0.859 167 V CB 1.211 33.004 31.823 -0.049 0.000 0.988 167 V HN 1.210 nan 8.190 nan 0.000 0.431 168 C N 1.872 121.189 119.300 0.028 0.000 3.293 168 C HA 0.801 5.261 4.460 -0.000 0.000 0.362 168 C C 0.075 175.069 174.990 0.007 0.000 1.539 168 C CA -0.926 58.120 59.018 0.047 0.000 1.201 168 C CB 1.274 29.090 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 0.509 4.979 4.470 -0.000 0.000 0.271 169 S C 1.222 175.785 174.600 -0.061 0.000 1.326 169 S CA 0.302 58.483 58.200 -0.031 0.000 1.024 169 S CB 1.023 64.203 63.200 -0.034 0.000 0.921 169 S HN 1.955 nan 8.310 nan 0.000 0.527 170 A N 3.181 125.978 122.820 -0.039 0.000 2.172 170 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 170 A C 1.723 179.262 177.584 -0.074 0.000 1.154 170 A CA 0.879 52.889 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 -0.000 0.000 0.211 171 Q C 0.155 176.055 176.000 -0.167 0.000 0.952 171 Q CA 0.619 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 -0.962 119.077 120.200 -0.268 0.000 2.665 172 E HA 0.144 4.494 4.350 -0.000 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 0.446 29.578 29.700 -0.947 0.000 1.197 172 E HN 0.239 nan 8.360 nan 0.000 0.581 173 A N 0.883 123.567 122.820 -0.227 0.000 2.234 173 A HA -0.094 4.226 4.320 -0.000 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 -0.053 0.000 0.698 173 A CB -0.352 18.634 19.000 -0.022 0.000 0.779 173 A HN 0.126 nan 8.150 nan 0.000 0.475 174 V N -1.259 118.635 119.914 -0.034 0.000 2.599 174 V HA 0.009 4.129 4.120 -0.000 0.000 0.237 174 V C 2.319 178.438 176.094 0.042 0.000 1.081 174 V CA 1.070 63.375 62.300 0.009 0.000 1.107 174 V CB -0.862 30.953 31.823 -0.014 0.000 0.808 174 V HN 0.546 nan 8.190 nan 0.000 0.486 175 R N -0.300 120.207 120.500 0.012 0.000 2.127 175 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 175 R C 2.217 178.652 176.300 0.226 0.000 1.134 175 R CA 1.779 57.922 56.100 0.073 0.000 0.975 175 R CB -0.243 30.089 30.300 0.053 0.000 0.865 175 R HN 0.537 nan 8.270 nan 0.000 0.447 176 F N 0.137 120.123 119.950 0.059 0.000 2.059 176 F HA -0.141 4.386 4.527 -0.000 0.000 0.289 176 F C 2.399 178.311 175.800 0.187 0.000 1.128 176 F CA 0.316 58.434 58.000 0.197 0.000 1.181 176 F CB -0.217 39.002 39.000 0.365 0.000 1.012 176 F HN -0.050 nan 8.300 nan 0.000 0.473 177 K N 0.901 121.531 120.400 0.384 0.000 2.242 177 K HA -0.283 4.037 4.320 -0.000 0.000 0.206 177 K C 1.746 178.440 176.600 0.156 0.000 1.045 177 K CA 1.629 58.064 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 -0.194 119.668 119.800 0.103 0.000 1.941 178 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 178 Q C 1.707 177.674 176.000 -0.054 0.000 0.982 178 Q CA 2.292 58.108 55.803 0.023 0.000 0.839 178 Q CB -0.580 28.164 28.738 0.009 0.000 0.904 178 Q HN 0.076 nan 8.270 nan 0.000 0.427 179 V N 0.261 120.055 119.914 -0.200 0.000 2.867 179 V HA -0.112 4.008 4.120 -0.000 0.000 0.260 179 V C 1.131 176.873 176.094 -0.587 0.000 1.099 179 V CA 1.445 63.460 62.300 -0.474 0.000 1.122 179 V CB -0.673 30.683 31.823 -0.777 0.000 0.708 179 V HN 0.346 nan 8.190 nan 0.000 0.490 180 F N -0.314 119.687 119.950 0.086 0.000 2.746 180 F HA 0.612 5.138 4.527 -0.000 0.000 0.313 180 F C 1.372 177.230 175.800 0.097 0.000 1.095 180 F CA 0.001 58.046 58.000 0.075 0.000 1.224 180 F CB -0.114 39.016 39.000 0.217 0.000 1.060 180 F HN 0.193 nan 8.300 nan 0.000 0.584 181 G N 0.839 109.771 108.800 0.219 0.000 2.758 181 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 181 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 181 G C 0.273 175.279 174.900 0.178 0.000 1.389 181 G CA -0.561 44.634 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 -0.000 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 0.136 120.417 120.200 0.134 0.000 2.016 183 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 183 E C 0.292 177.017 176.600 0.209 0.000 0.985 183 E CA 0.052 56.534 56.400 0.136 0.000 0.802 183 E CB -0.329 29.437 29.700 0.111 0.000 0.762 183 E HN 0.335 nan 8.360 nan 0.000 0.448 184 F N 3.245 123.220 119.950 0.041 0.000 2.506 184 F HA -0.050 4.477 4.527 -0.000 0.000 0.353 184 F C 0.546 176.362 175.800 0.027 0.000 1.194 184 F CA -0.335 57.668 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 6.708 127.077 120.400 -0.052 0.000 2.436 185 K HA 0.225 4.545 4.320 -0.000 0.000 0.275 185 K C -0.570 175.870 176.600 -0.266 0.000 0.999 185 K CA -0.002 56.228 56.287 -0.096 0.000 0.980 185 K CB 0.933 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 2.665 123.829 121.223 -0.097 0.000 2.362 186 L HA 0.438 4.778 4.340 -0.000 0.000 0.275 186 L C -0.754 176.123 176.870 0.012 0.000 0.998 186 L CA -1.157 53.630 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 1.508 121.407 119.914 -0.025 0.000 2.407 187 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 187 V C -0.043 176.069 176.094 0.031 0.000 1.018 187 V CA -0.438 61.878 62.300 0.027 0.000 0.842 187 V CB 2.137 33.908 31.823 -0.086 0.000 0.996 187 V HN 0.859 nan 8.190 nan 0.000 0.426 188 T N 4.438 119.027 114.554 0.059 0.000 2.786 188 T HA 0.754 5.103 4.350 -0.000 0.000 0.283 188 T C -2.837 171.898 174.700 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 71.309 68.868 0.026 0.000 0.934 188 T HN 0.398 nan 8.240 nan 0.000 0.440 189 P HA 0.673 nan 4.420 nan 0.000 0.328 189 P C 0.506 177.826 177.300 0.033 0.000 1.288 189 P CA -0.296 62.836 63.100 0.054 0.000 0.786 189 P CB 0.395 32.129 31.700 0.056 0.000 1.388 190 G N -0.393 108.424 108.800 0.027 0.000 2.324 190 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.292 190 G HA3 -0.161 3.799 3.960 -0.000 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 1.246 121.828 120.570 0.021 0.000 2.371 191 I HA 0.371 4.541 4.170 -0.000 0.000 0.282 191 I C 0.292 176.420 176.117 0.017 0.000 1.031 191 I CA -0.671 60.641 61.300 0.021 0.000 1.180 191 I CB 1.004 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 7.705 128.212 120.500 0.012 0.000 2.246 192 R HA 0.390 4.730 4.340 -0.000 0.000 0.332 192 R C -2.480 173.826 176.300 0.010 0.000 0.974 192 R CA -1.740 54.365 56.100 0.009 0.000 0.837 192 R CB 1.634 31.937 30.300 0.005 0.000 1.145 192 R HN 0.270 nan 8.270 nan 0.000 0.467 193 P HA 0.035 nan 4.420 nan 0.000 0.274 193 P C -0.451 176.855 177.300 0.010 0.000 1.470 193 P CA -0.438 62.670 63.100 0.013 0.000 1.001 193 P CB 0.475 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 4.119 4.340 -0.000 0.000 0.153 194 Q C 0.572 176.576 176.000 0.006 0.000 1.698 194 Q CA 1.016 56.822 55.803 0.006 0.000 0.327 194 Q CB -1.760 26.981 28.738 0.005 0.000 0.810 194 Q HN 0.784 nan 8.270 nan 0.000 0.397 195 G N 1.683 110.485 108.800 0.004 0.000 2.273 195 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.280 195 G HA3 -0.292 3.668 3.960 -0.000 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 1.119 nan 8.290 nan 0.000 0.502 196 S N -0.889 114.813 115.700 0.003 0.000 2.561 196 S HA 0.536 5.006 4.470 -0.000 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 0.458 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 0.309 4.659 4.350 -0.000 0.000 0.260 197 E C 0.774 177.371 176.600 -0.006 0.000 0.980 197 E CA 0.550 56.946 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 3.982 126.799 122.820 -0.004 0.000 1.850 198 A HA 0.385 4.705 4.320 -0.000 0.000 0.212 198 A C 1.488 179.069 177.584 -0.005 0.000 1.208 198 A CA 1.311 53.346 52.037 -0.003 0.000 0.609 198 A CB -1.071 17.929 19.000 -0.001 0.000 0.860 198 A HN 1.044 nan 8.150 nan 0.000 0.448 199 G N 0.248 109.044 108.800 -0.006 0.000 2.509 199 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.256 199 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.256 199 G C 0.381 175.279 174.900 -0.003 0.000 1.152 199 G CA 0.781 45.877 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 4.732 4.640 -0.000 0.000 0.221 200 D C 1.184 177.488 176.300 0.007 0.000 0.986 200 D CA 1.059 55.060 54.000 0.002 0.000 0.899 200 D CB -0.094 40.708 40.800 0.003 0.000 0.902 200 D HN 0.507 nan 8.370 nan 0.000 0.530 201 Q N 0.090 119.893 119.800 0.005 0.000 2.392 201 Q HA 0.163 4.503 4.340 -0.000 0.000 0.262 201 Q C 0.721 176.726 176.000 0.009 0.000 1.003 201 Q CA 0.209 56.017 55.803 0.008 0.000 0.888 201 Q CB 0.918 29.659 28.738 0.005 0.000 1.260 201 Q HN -0.070 nan 8.270 nan 0.000 0.435 202 R N 1.714 122.221 120.500 0.011 0.000 4.019 202 R HA 0.253 4.593 4.340 -0.000 0.000 0.140 202 R C -0.115 176.190 176.300 0.008 0.000 1.486 202 R CA 0.127 56.234 56.100 0.011 0.000 1.119 202 R CB -0.266 30.043 30.300 0.015 0.000 1.357 202 R HN 0.503 nan 8.270 nan 0.000 0.449 203 R N 2.250 122.756 120.500 0.009 0.000 3.491 203 R HA 0.190 4.530 4.340 -0.000 0.000 0.186 203 R C 0.210 176.509 176.300 -0.001 0.000 1.737 203 R CA 0.248 56.349 56.100 0.002 0.000 1.218 203 R CB -0.866 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 -0.195 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 0.073 31.786 31.700 0.021 0.000 0.792 208 E N 0.248 120.453 120.200 0.007 0.000 2.002 208 E HA -0.249 4.101 4.350 -0.000 0.000 0.205 208 E C 2.057 178.657 176.600 0.000 0.000 1.020 208 E CA 1.566 57.968 56.400 0.003 0.000 0.856 208 E CB -1.434 28.268 29.700 0.003 0.000 0.788 208 E HN 0.525 nan 8.360 nan 0.000 0.477 209 Q N 0.851 120.650 119.800 -0.000 0.000 2.325 209 Q HA -0.119 4.221 4.340 -0.000 0.000 0.211 209 Q C 2.013 178.010 176.000 -0.005 0.000 0.988 209 Q CA 1.686 57.487 55.803 -0.003 0.000 0.887 209 Q CB -0.445 28.291 28.738 -0.004 0.000 0.915 209 Q HN 0.252 nan 8.270 nan 0.000 0.440 210 A N 1.870 124.689 122.820 -0.002 0.000 1.840 210 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 210 A C 2.101 179.683 177.584 -0.004 0.000 1.198 210 A CA 1.174 53.210 52.037 -0.001 0.000 0.608 210 A CB -0.719 18.285 19.000 0.007 0.000 0.839 210 A HN 0.378 nan 8.150 nan 0.000 0.443 211 L N 0.558 121.779 121.223 -0.004 0.000 2.263 211 L HA -0.140 4.200 4.340 -0.000 0.000 0.216 211 L C 2.227 179.091 176.870 -0.010 0.000 1.111 211 L CA 2.432 57.266 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 0.089 115.785 115.700 -0.007 0.000 2.345 212 S HA -0.092 4.378 4.470 -0.000 0.000 0.220 212 S C 2.092 176.689 174.600 -0.005 0.000 1.031 212 S CA 1.110 59.306 58.200 -0.006 0.000 0.996 212 S CB -0.748 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 0.483 123.298 122.820 -0.007 0.000 2.076 213 A HA 0.277 4.597 4.320 -0.000 0.000 0.220 213 A C 1.807 179.393 177.584 0.004 0.000 1.160 213 A CA 1.584 53.618 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 -1.847 106.954 108.800 0.001 0.000 2.154 214 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.186 214 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.186 214 G C 0.397 175.298 174.900 0.002 0.000 1.000 214 G CA 0.321 45.423 45.100 0.004 0.000 0.664 214 G HN 1.812 nan 8.290 nan 0.000 0.513 215 V N -0.756 119.157 119.914 -0.001 0.000 2.720 215 V HA 0.386 4.506 4.120 -0.000 0.000 0.307 215 V C 1.231 177.305 176.094 -0.033 0.000 1.071 215 V CA 1.469 63.771 62.300 0.003 0.000 1.199 215 V CB 0.761 32.591 31.823 0.012 0.000 0.900 215 V HN 0.207 nan 8.190 nan 0.000 0.494 216 D N 2.880 123.262 120.400 -0.030 0.000 2.123 216 D HA 0.141 4.781 4.640 -0.000 0.000 0.200 216 D C -0.126 175.932 176.300 -0.403 0.000 0.976 216 D CA 2.007 55.899 54.000 -0.179 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 3.767 124.383 120.570 0.077 0.000 2.339 220 I HA 0.731 4.901 4.170 -0.000 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 1.700 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 4.053 3.960 -0.000 0.000 0.212 221 G HA3 0.093 4.053 3.960 -0.000 0.000 0.212 221 G C 1.320 176.184 174.900 -0.060 0.000 1.934 221 G CA -0.075 45.009 45.100 -0.026 0.000 0.861 221 G HN 0.473 nan 8.290 nan 0.000 0.629 222 R N 0.962 121.426 120.500 -0.061 0.000 2.081 222 R HA -0.031 4.309 4.340 -0.000 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 -1.023 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 1.101 178.410 177.300 0.016 0.000 1.155 223 P CA 1.405 64.506 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 -1.312 118.613 119.914 0.018 0.000 2.599 224 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 224 V C 2.321 178.438 176.094 0.038 0.000 1.046 224 V CA 2.289 64.627 62.300 0.064 0.000 1.065 224 V CB -1.466 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 -2.671 111.837 114.554 -0.078 0.000 3.054 225 T HA -0.022 4.327 4.350 -0.000 0.000 0.259 225 T C 1.296 175.921 174.700 -0.126 0.000 1.092 225 T CA 0.469 62.473 62.100 -0.160 0.000 1.121 225 T CB -0.046 68.604 68.868 -0.363 0.000 0.912 225 T HN 0.424 nan 8.240 nan 0.000 0.489 226 Q N 2.073 121.819 119.800 -0.090 0.000 2.268 226 Q HA 0.315 4.655 4.340 -0.000 0.000 0.289 226 Q C -0.449 175.539 176.000 -0.021 0.000 0.893 226 Q CA -0.433 55.328 55.803 -0.068 0.000 1.057 226 Q CB 0.456 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 -1.871 113.834 115.700 0.009 0.000 2.614 227 S HA 0.352 4.822 4.470 -0.000 0.000 0.288 227 S C -0.285 174.345 174.600 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 4.252 4.120 -0.000 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 -0.231 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 4.510 4.640 -0.000 0.000 0.221 229 D C -1.337 175.021 176.300 0.096 0.000 1.193 229 D CA 0.845 54.888 54.000 0.072 0.000 0.900 229 D CB 0.101 40.928 40.800 0.045 0.000 0.886 229 D HN 0.603 nan 8.370 nan 0.000 0.399 230 P HA -0.140 nan 4.420 nan 0.000 0.216 230 P C 1.429 178.853 177.300 0.206 0.000 1.153 230 P CA 1.626 64.872 63.100 0.243 0.000 0.844 230 P CB -0.090 31.872 31.700 0.437 0.000 0.787 231 A N 0.235 123.105 122.820 0.083 0.000 1.927 231 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 231 A C 2.513 180.100 177.584 0.005 0.000 1.185 231 A CA 2.559 54.556 52.037 -0.066 0.000 0.639 231 A CB -1.675 17.252 19.000 -0.122 0.000 0.820 231 A HN 0.174 nan 8.150 nan 0.000 0.451 232 Q N -0.588 119.230 119.800 0.030 0.000 1.993 232 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 232 Q C 2.117 178.145 176.000 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 1.631 116.226 114.554 0.069 0.000 2.822 233 T HA -0.161 4.189 4.350 -0.000 0.000 0.270 233 T C 1.543 176.293 174.700 0.083 0.000 1.064 233 T CA 1.111 63.256 62.100 0.074 0.000 1.131 233 T CB -0.244 68.676 68.868 0.088 0.000 0.858 233 T HN 0.203 nan 8.240 nan 0.000 0.483 234 L N 1.102 122.387 121.223 0.104 0.000 2.007 234 L HA -0.028 4.312 4.340 -0.000 0.000 0.205 234 L C 2.570 179.477 176.870 0.062 0.000 1.073 234 L CA 1.821 56.724 54.840 0.106 0.000 0.744 234 L CB -0.690 41.448 42.059 0.132 0.000 0.898 234 L HN 0.200 nan 8.230 nan 0.000 0.435 235 K N -0.177 120.246 120.400 0.039 0.000 2.074 235 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 235 K C 1.891 178.506 176.600 0.024 0.000 1.048 235 K CA 1.584 57.885 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 1.924 124.762 122.820 0.029 0.000 1.829 236 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 236 A C 2.103 179.703 177.584 0.027 0.000 1.207 236 A CA 1.951 54.004 52.037 0.026 0.000 0.622 236 A CB -0.895 18.123 19.000 0.030 0.000 0.846 236 A HN 0.374 nan 8.150 nan 0.000 0.447 237 I N 0.202 120.794 120.570 0.037 0.000 2.300 237 I HA -0.341 3.828 4.170 -0.000 0.000 0.252 237 I C 2.228 178.363 176.117 0.030 0.000 1.119 237 I CA 1.344 62.666 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 1.346 120.065 118.700 0.031 0.000 2.047 238 N HA -0.125 4.615 4.740 -0.000 0.000 0.193 238 N C 2.054 177.571 175.510 0.012 0.000 1.055 238 N CA 1.775 54.838 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 1.230 124.056 122.820 0.011 0.000 1.903 239 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 239 A C 2.457 180.044 177.584 0.006 0.000 1.191 239 A CA 2.443 54.484 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 -0.268 115.438 115.700 0.010 0.000 2.413 240 S HA -0.162 4.308 4.470 -0.000 0.000 0.237 240 S C 1.036 175.640 174.600 0.007 0.000 1.044 240 S CA 1.462 59.667 58.200 0.009 0.000 1.024 240 S CB -0.495 62.714 63.200 0.014 0.000 0.829 240 S HN 0.485 nan 8.310 nan 0.000 0.475 241 L N 1.553 122.780 121.223 0.007 0.000 3.035 241 L HA 0.312 4.652 4.340 -0.000 0.000 0.232 241 L C 0.335 177.203 176.870 -0.003 0.000 1.341 241 L CA -0.096 54.745 54.840 0.002 0.000 1.177 241 L CB -0.413 41.648 42.059 0.004 0.000 1.555 241 L HN 0.250 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 -0.000 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