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_J 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 2.152 116.647 114.554 -0.098 0.000 2.919 13 T HA 0.586 4.936 4.350 -0.000 0.000 0.282 13 T C 0.133 174.802 174.700 -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 0.661 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 4.888 4.740 -0.000 0.000 0.211 14 N C 0.428 175.917 175.510 -0.036 0.000 1.147 14 N CA -0.025 53.004 53.050 -0.035 0.000 0.866 14 N CB 0.780 39.248 38.487 -0.031 0.000 1.206 14 N HN 0.636 nan 8.380 nan 0.000 0.478 15 S N 2.995 118.682 115.700 -0.021 0.000 2.549 15 S HA 0.116 4.586 4.470 -0.000 0.000 0.286 15 S C -1.698 172.900 174.600 -0.005 0.000 1.314 15 S CA -0.809 57.386 58.200 -0.008 0.000 1.062 15 S CB 0.910 64.121 63.200 0.018 0.000 0.865 15 S HN 0.102 nan 8.310 nan 0.000 0.498 16 P HA 0.130 nan 4.420 nan 0.000 0.255 16 P C -0.484 176.879 177.300 0.106 0.000 1.357 16 P CA -0.001 63.069 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 1.065 121.040 119.914 0.102 0.000 2.407 17 V HA 0.208 4.328 4.120 -0.000 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 33.914 31.823 0.097 0.000 0.983 17 V HN -0.169 nan 8.190 nan 0.000 0.459 18 V N 5.663 125.674 119.914 0.162 0.000 2.444 18 V HA 0.406 4.526 4.120 -0.000 0.000 0.294 18 V C -0.181 176.002 176.094 0.149 0.000 1.022 18 V CA -0.688 61.709 62.300 0.162 0.000 0.850 18 V CB 1.841 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 3.990 123.985 119.914 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 1.565 33.451 31.823 0.104 0.000 0.985 19 V HN 1.001 nan 8.190 nan 0.000 0.466 20 A N 6.624 129.467 122.820 0.039 0.000 2.444 20 A HA 0.438 4.758 4.320 -0.000 0.000 0.287 20 A C 0.154 177.752 177.584 0.022 0.000 1.195 20 A CA -0.214 51.841 52.037 0.030 0.000 0.858 20 A CB -0.448 18.561 19.000 0.016 0.000 1.117 20 A HN 0.860 nan 8.150 nan 0.000 0.521 21 L N 3.404 124.668 121.223 0.069 0.000 2.395 21 L HA 0.139 4.479 4.340 -0.000 0.000 0.268 21 L C -0.498 176.517 176.870 0.243 0.000 1.223 21 L CA -0.222 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 1.451 121.952 120.400 0.169 0.000 3.133 22 D HA 0.178 4.818 4.640 -0.000 0.000 0.288 22 D C -0.351 176.001 176.300 0.086 0.000 1.346 22 D CA -0.093 53.969 54.000 0.103 0.000 0.934 22 D CB 0.011 40.816 40.800 0.007 0.000 1.042 22 D HN 0.118 nan 8.370 nan 0.000 0.506 23 Y N -0.462 119.846 120.300 0.013 0.000 2.320 23 Y HA 0.208 4.758 4.550 -0.000 0.000 0.324 23 Y C 1.487 177.453 175.900 0.110 0.000 1.190 23 Y CA -0.581 57.540 58.100 0.036 0.000 1.215 23 Y CB 0.817 39.270 38.460 -0.012 0.000 1.221 23 Y HN 0.141 nan 8.280 nan 0.000 0.486 24 H N 0.579 119.744 119.070 0.158 0.000 2.517 24 H HA 0.198 4.754 4.556 -0.000 0.000 0.282 24 H C -0.680 174.760 175.328 0.188 0.000 1.023 24 H CA -0.081 56.046 56.048 0.132 0.000 1.169 24 H CB 0.029 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 -0.576 118.263 118.700 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 -0.169 0.000 1.067 25 N CA -0.619 52.490 53.050 0.099 0.000 0.888 25 N CB 1.206 39.758 38.487 0.109 0.000 1.616 25 N HN -0.024 nan 8.380 nan 0.000 0.482 26 R N 1.805 121.993 120.500 -0.519 0.000 2.073 26 R HA -0.098 4.241 4.340 -0.000 0.000 0.234 26 R C 0.299 176.386 176.300 -0.354 0.000 1.134 26 R CA 1.806 57.423 56.100 -0.806 0.000 0.952 26 R CB -0.032 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 0.406 120.684 120.400 -0.204 0.000 2.084 27 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 27 D C 1.527 177.780 176.300 -0.078 0.000 0.990 27 D CA 1.111 55.049 54.000 -0.103 0.000 0.826 27 D CB -0.522 40.246 40.800 -0.053 0.000 0.971 27 D HN 0.223 nan 8.370 nan 0.000 0.453 28 D N 0.597 120.981 120.400 -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 40.879 40.800 0.240 0.000 0.936 28 D HN 0.150 nan 8.370 nan 0.000 0.446 29 A N 0.438 122.985 122.820 -0.455 0.000 1.854 29 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 29 A C 2.589 179.957 177.584 -0.361 0.000 1.192 29 A CA 0.751 52.186 52.037 -1.003 0.000 0.611 29 A CB -0.860 17.642 19.000 -0.829 0.000 0.832 29 A HN 0.305 nan 8.150 nan 0.000 0.442 30 L N -0.559 120.568 121.223 -0.160 0.000 2.187 30 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 30 L C 3.005 179.852 176.870 -0.039 0.000 1.100 30 L CA 0.773 55.577 54.840 -0.060 0.000 0.765 30 L CB -0.550 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 0.456 123.258 122.820 -0.029 0.000 1.834 31 A HA -0.311 4.008 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 1.851 53.899 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 4.254 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 2.458 60.444 58.000 -0.024 0.000 1.227 32 F CB -0.482 38.524 39.000 0.009 0.000 0.983 32 F HN 0.047 nan 8.300 nan 0.000 0.482 33 V N 0.817 120.788 119.914 0.095 0.000 2.282 33 V HA -0.367 3.753 4.120 -0.000 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 0.018 120.391 120.400 -0.045 0.000 2.182 34 D HA -0.162 4.478 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 1.177 55.167 54.000 -0.018 0.000 0.847 34 D CB -0.234 40.556 40.800 -0.016 0.000 0.942 34 D HN 0.488 nan 8.370 nan 0.000 0.467 35 K N 0.322 120.644 120.400 -0.131 0.000 2.147 35 K HA -0.026 4.293 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 0.538 56.730 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 -2.671 117.770 120.570 -0.216 0.000 3.660 36 I HA 0.342 4.512 4.170 -0.000 0.000 0.285 36 I C -0.509 175.644 176.117 0.060 0.000 1.266 36 I CA -0.940 60.295 61.300 -0.108 0.000 0.987 36 I CB 1.240 39.138 38.000 -0.170 0.000 1.417 36 I HN -0.186 nan 8.210 nan 0.000 0.590 37 D N 0.224 120.658 120.400 0.058 0.000 2.837 37 D HA 0.308 4.948 4.640 -0.000 0.000 0.220 37 D C -2.452 173.666 176.300 -0.302 0.000 1.236 37 D CA -1.534 52.389 54.000 -0.129 0.000 0.838 37 D CB 2.713 43.434 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 1.395 178.535 177.300 -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 -0.049 120.321 120.500 -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 2.321 58.349 56.100 -0.121 0.000 0.984 39 R CB -1.038 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 -0.261 120.113 120.400 -0.043 0.000 2.137 40 D HA -0.028 4.612 4.640 -0.000 0.000 0.202 40 D C 1.209 177.540 176.300 0.052 0.000 0.970 40 D CA 1.321 55.328 54.000 0.011 0.000 0.837 40 D CB 0.080 40.898 40.800 0.030 0.000 0.981 40 D HN 0.469 nan 8.370 nan 0.000 0.475 41 C N -1.523 117.831 119.300 0.091 0.000 3.211 41 C HA 0.610 5.070 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 57.743 59.018 0.115 0.000 1.203 41 C CB 1.844 29.681 27.740 0.161 0.000 1.506 41 C HN -0.022 nan 8.230 nan 0.000 0.448 42 R N 0.349 120.903 120.500 0.090 0.000 2.732 42 R HA 0.833 5.173 4.340 -0.000 0.000 0.278 42 R C -1.127 175.232 176.300 0.099 0.000 0.976 42 R CA -0.611 55.510 56.100 0.035 0.000 0.963 42 R CB 1.455 31.610 30.300 -0.241 0.000 1.150 42 R HN 0.671 nan 8.270 nan 0.000 0.478 43 L N 1.539 122.808 121.223 0.077 0.000 2.334 43 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 43 L C -0.006 176.941 176.870 0.128 0.000 1.036 43 L CA -0.614 54.252 54.840 0.044 0.000 0.807 43 L CB 1.377 43.362 42.059 -0.123 0.000 1.231 43 L HN 0.419 nan 8.230 nan 0.000 0.438 44 K N 2.625 123.098 120.400 0.122 0.000 2.507 44 K HA 0.482 4.802 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 -0.500 55.852 56.287 0.108 0.000 0.908 44 K CB 1.578 34.167 32.500 0.149 0.000 1.127 44 K HN 0.376 nan 8.250 nan 0.000 0.437 45 V N 3.252 123.179 119.914 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 33.267 31.823 0.255 0.000 0.990 45 V HN 0.962 nan 8.190 nan 0.000 0.474 46 G N 2.688 111.492 108.800 0.007 0.000 3.222 46 G HA2 0.425 4.385 3.960 -0.000 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 -0.579 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 -0.091 120.294 120.400 -0.025 0.000 2.015 47 K HA -0.129 4.191 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 1.692 57.997 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 2.446 117.029 114.554 0.050 0.000 2.977 51 T HA -0.038 4.312 4.350 -0.000 0.000 0.271 51 T C 1.721 176.244 174.700 -0.296 0.000 1.105 51 T CA 1.738 63.798 62.100 -0.067 0.000 1.116 51 T CB -0.152 68.690 68.868 -0.043 0.000 0.878 51 T HN 0.233 nan 8.240 nan 0.000 0.509 52 L N -1.430 119.475 121.223 -0.531 0.000 2.316 52 L HA 0.303 4.642 4.340 -0.000 0.000 0.207 52 L C 1.116 177.178 176.870 -1.346 0.000 1.070 52 L CA 0.784 54.983 54.840 -1.068 0.000 0.820 52 L CB 0.148 41.252 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 -0.277 0.000 2.729 53 F HA 0.457 4.984 4.527 -0.000 0.000 0.315 53 F C 1.414 177.034 175.800 -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 2.648 111.140 108.800 -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 -1.557 172.815 174.900 -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 1.418 178.750 177.300 0.053 0.000 1.158 55 P CA 1.601 64.714 63.100 0.022 0.000 0.769 55 P CB 0.132 31.960 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 1.611 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 -0.526 119.416 119.950 -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 0.943 58.938 58.000 -0.007 0.000 1.360 57 F CB -0.125 38.892 39.000 0.028 0.000 1.041 57 F HN -0.030 nan 8.300 nan 0.000 0.512 58 V N 0.873 120.820 119.914 0.054 0.000 2.515 58 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 58 V C 2.440 178.505 176.094 -0.047 0.000 1.058 58 V CA 1.831 64.131 62.300 -0.001 0.000 1.064 58 V CB -0.612 31.327 31.823 0.193 0.000 0.675 58 V HN 0.270 nan 8.190 nan 0.000 0.461 59 R N -0.069 120.427 120.500 -0.008 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 1.415 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 0.606 nan 8.270 nan 0.000 0.440 60 E N 0.975 121.111 120.200 -0.107 0.000 2.051 60 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 60 E C 2.099 178.592 176.600 -0.177 0.000 0.991 60 E CA 1.118 57.437 56.400 -0.136 0.000 0.799 60 E CB -0.134 29.467 29.700 -0.165 0.000 0.748 60 E HN 0.279 nan 8.360 nan 0.000 0.449 61 L N 0.630 121.656 121.223 -0.328 0.000 2.131 61 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 61 L C 2.452 179.307 176.870 -0.026 0.000 1.092 61 L CA 1.148 55.825 54.840 -0.272 0.000 0.759 61 L CB -0.381 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 -0.698 119.089 119.800 -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 56.560 55.803 0.046 0.000 0.857 62 Q CB 0.074 28.837 28.738 0.041 0.000 0.929 62 Q HN 0.308 nan 8.270 nan 0.000 0.453 63 Q N 0.872 120.682 119.800 0.017 0.000 2.170 63 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 63 Q C 1.204 177.221 176.000 0.029 0.000 0.976 63 Q CA 1.388 57.200 55.803 0.015 0.000 0.858 63 Q CB 0.179 28.917 28.738 0.000 0.000 0.907 63 Q HN 0.179 nan 8.270 nan 0.000 0.433 64 R N -1.641 118.899 120.500 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 30.718 30.300 0.239 0.000 0.955 64 R HN 0.400 nan 8.270 nan 0.000 0.481 65 G N 0.478 109.308 108.800 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 -0.054 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 5.035 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 -0.311 57.639 58.000 -0.084 0.000 1.252 66 F CB 0.396 39.354 39.000 -0.071 0.000 1.214 66 F HN -0.115 nan 8.300 nan 0.000 0.578 67 D N 1.757 122.192 120.400 0.059 0.000 2.280 67 D HA 0.312 4.952 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 -0.069 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 2.099 122.793 120.570 0.207 0.000 2.498 68 I HA 0.319 4.488 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 0.805 38.899 38.000 0.157 0.000 1.362 68 I HN 0.213 nan 8.210 nan 0.000 0.471 69 F N 7.283 127.354 119.950 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 0.151 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 6.246 127.507 121.223 0.063 0.000 2.407 70 L HA 0.240 4.580 4.340 -0.000 0.000 0.282 70 L C -0.501 176.027 176.870 -0.570 0.000 1.110 70 L CA 0.351 55.048 54.840 -0.238 0.000 0.863 70 L CB -0.052 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 4.641 124.578 120.400 -0.772 0.000 2.493 71 D HA 0.226 4.866 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 -0.038 53.440 54.000 -0.871 0.000 0.930 71 D CB 0.227 40.402 40.800 -1.041 0.000 1.010 71 D HN 0.637 nan 8.370 nan 0.000 0.514 72 L N 2.150 123.010 121.223 -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 54.091 54.840 -0.513 0.000 0.933 72 L CB -0.048 41.607 42.059 -0.672 0.000 1.241 72 L HN 0.290 nan 8.230 nan 0.000 0.522 73 K N 1.462 121.599 120.400 -0.439 0.000 3.540 73 K HA -0.204 4.116 4.320 -0.000 0.000 0.274 73 K C -0.348 176.287 176.600 0.059 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 -0.211 0.000 1.523 73 K HN 0.171 nan 8.250 nan 0.000 0.450 74 F N 0.904 120.881 119.950 0.045 0.000 2.635 74 F HA -0.104 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 0.284 58.341 58.000 0.095 0.000 1.300 74 F CB 0.219 39.243 39.000 0.040 0.000 1.035 74 F HN 0.352 nan 8.300 nan 0.000 0.581 75 H N 2.670 121.908 119.070 0.280 0.000 2.734 75 H HA 0.167 4.722 4.556 -0.000 0.000 0.247 75 H C -1.274 174.109 175.328 0.091 0.000 1.415 75 H CA -0.661 55.489 56.048 0.170 0.000 1.514 75 H CB 0.137 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 1.639 122.133 120.400 0.157 0.000 2.846 76 D HA 0.235 4.875 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 2.050 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 -1.147 119.430 120.570 0.011 0.000 2.638 77 I HA 0.252 4.422 4.170 -0.000 0.000 0.286 77 I C -1.756 174.381 176.117 0.033 0.000 1.088 77 I CA -1.441 59.870 61.300 0.018 0.000 1.397 77 I CB 0.654 38.657 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 1.265 178.591 177.300 0.045 0.000 1.158 78 P CA 1.776 64.900 63.100 0.040 0.000 0.887 78 P CB -0.121 31.599 31.700 0.033 0.000 0.792 79 N N -1.370 117.365 118.700 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 0.099 0.000 1.027 79 N HN 0.085 nan 8.380 nan 0.000 0.422 80 T N 1.244 115.838 114.554 0.068 0.000 2.684 80 T HA -0.126 4.223 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 -0.568 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 4.248 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 2.501 54.505 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 -1.608 121.194 122.820 -0.030 0.000 1.908 82 A HA -0.247 4.073 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 1.801 53.795 52.037 -0.071 0.000 0.627 82 A CB -1.027 17.913 19.000 -0.100 0.000 0.818 82 A HN 0.730 nan 8.150 nan 0.000 0.445 83 H N -0.668 118.364 119.070 -0.063 0.000 2.353 83 H HA -0.043 4.513 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 1.449 57.462 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 2.851 180.307 177.584 -0.214 0.000 1.190 84 A CA 1.703 53.457 52.037 -0.472 0.000 0.617 84 A CB -1.026 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 -0.077 119.787 119.914 -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 2.254 64.621 62.300 0.111 0.000 1.032 85 V CB -1.193 30.676 31.823 0.077 0.000 0.645 85 V HN 0.648 nan 8.190 nan 0.000 0.447 86 A N -0.456 122.344 122.820 -0.032 0.000 1.969 86 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 86 A C 2.387 179.952 177.584 -0.031 0.000 1.169 86 A CA 1.847 53.858 52.037 -0.045 0.000 0.635 86 A CB -0.663 18.442 19.000 0.176 0.000 0.810 86 A HN 0.603 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 4.502 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 1.913 53.992 52.037 0.069 0.000 0.635 87 A CB -0.767 18.279 19.000 0.077 0.000 0.810 87 A HN 0.948 nan 8.150 nan 0.000 0.446 88 A N -0.156 122.683 122.820 0.031 0.000 1.872 88 A HA 0.266 4.586 4.320 -0.000 0.000 0.214 88 A C 2.476 180.000 177.584 -0.100 0.000 1.187 88 A CA 1.675 53.722 52.037 0.017 0.000 0.614 88 A CB -1.012 18.021 19.000 0.056 0.000 0.826 88 A HN 1.055 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 -0.209 4.111 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 1.876 53.550 52.037 -0.605 0.000 0.643 89 A CB -0.502 17.547 19.000 -1.585 0.000 0.806 89 A HN 0.500 nan 8.150 nan 0.000 0.451 90 D N -0.403 119.909 120.400 -0.145 0.000 2.149 90 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 90 D C 1.870 178.214 176.300 0.074 0.000 0.972 90 D CA 0.652 54.702 54.000 0.084 0.000 0.835 90 D CB -0.193 40.697 40.800 0.149 0.000 0.966 90 D HN 0.435 nan 8.370 nan 0.000 0.476 91 L N -0.024 121.234 121.223 0.060 0.000 2.191 91 L HA -0.110 4.230 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 1.269 56.162 54.840 0.088 0.000 0.769 91 L CB -0.121 42.010 42.059 0.119 0.000 0.908 91 L HN 0.246 nan 8.230 nan 0.000 0.438 92 G N -0.661 108.166 108.800 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 0.416 175.360 174.900 0.072 0.000 0.982 92 G CA 0.205 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 -1.769 118.188 119.914 0.072 0.000 3.083 93 V HA 0.437 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 0.536 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 1.888 120.524 118.700 -0.107 0.000 2.487 97 N HA 0.830 5.570 4.740 -0.000 0.000 0.292 97 N C -1.264 174.097 175.510 -0.247 0.000 1.108 97 N CA -0.065 52.889 53.050 -0.161 0.000 0.956 97 N CB 1.947 40.270 38.487 -0.275 0.000 1.176 97 N HN 0.576 nan 8.380 nan 0.000 0.484 98 V N 1.750 121.576 119.914 -0.147 0.000 3.077 98 V HA 0.153 4.273 4.120 -0.000 0.000 0.299 98 V C -1.090 174.942 176.094 -0.102 0.000 1.276 98 V CA -0.751 61.526 62.300 -0.039 0.000 0.993 98 V CB 2.137 33.988 31.823 0.046 0.000 1.076 98 V HN 0.668 nan 8.190 nan 0.000 0.434 99 H N 3.053 122.083 119.070 -0.066 0.000 2.668 99 H HA 0.405 4.961 4.556 -0.000 0.000 0.303 99 H C 0.936 176.152 175.328 -0.186 0.000 1.074 99 H CA 0.571 56.501 56.048 -0.195 0.000 1.406 99 H CB 2.062 31.539 29.762 -0.474 0.000 1.442 99 H HN 0.852 nan 8.280 nan 0.000 0.482 100 A N 3.225 126.022 122.820 -0.038 0.000 1.972 100 A HA -0.161 4.159 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 18.645 19.000 -0.084 0.000 0.810 100 A HN 0.671 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 4.458 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 0.717 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 0.872 109.680 108.800 0.015 0.000 2.985 102 G HA2 0.468 4.428 3.960 -0.000 0.000 0.209 102 G HA3 0.468 4.428 3.960 -0.000 0.000 0.209 102 G C 0.655 175.640 174.900 0.141 0.000 1.165 102 G CA 0.013 45.245 45.100 0.219 0.000 0.776 102 G HN 0.928 nan 8.290 nan 0.000 0.541 103 G N -1.700 107.150 108.800 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 -0.089 45.046 45.100 0.060 0.000 0.799 103 G HN 1.014 nan 8.290 nan 0.000 0.613 104 A N 1.338 124.173 122.820 0.024 0.000 1.858 104 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 104 A C 1.911 179.503 177.584 0.014 0.000 1.190 104 A CA 2.106 54.149 52.037 0.010 0.000 0.617 104 A CB -0.389 18.613 19.000 0.003 0.000 0.827 104 A HN 0.963 nan 8.150 nan 0.000 0.443 109 A N 1.823 124.648 122.820 0.009 0.000 1.883 109 A HA 0.278 4.597 4.320 -0.000 0.000 0.217 109 A C 2.492 180.078 177.584 0.003 0.000 1.186 109 A CA 2.507 54.548 52.037 0.005 0.000 0.624 109 A CB -1.173 17.834 19.000 0.012 0.000 0.822 109 A HN 0.717 nan 8.150 nan 0.000 0.444 110 A N -0.241 122.588 122.820 0.016 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 2.010 54.060 52.037 0.021 0.000 0.617 110 A CB -0.608 18.420 19.000 0.046 0.000 0.827 110 A HN 0.598 nan 8.150 nan 0.000 0.443 111 R N -0.064 120.441 120.500 0.009 0.000 2.115 111 R HA -0.245 4.095 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 2.262 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 -0.224 119.982 120.200 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 1.379 57.787 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 4.145 4.320 -0.000 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 18.593 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 4.326 4.340 -0.000 0.000 0.219 114 L C 2.222 179.254 176.870 0.269 0.000 1.088 114 L CA 0.128 55.112 54.840 0.241 0.000 0.849 114 L CB -0.154 41.947 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 3.892 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 2.064 64.408 62.300 0.074 0.000 1.061 115 V CB -1.607 30.233 31.823 0.028 0.000 0.656 115 V HN 0.367 nan 8.190 nan 0.000 0.455 116 P HA -0.103 nan 4.420 nan 0.000 0.223 116 P C 1.130 178.240 177.300 -0.317 0.000 1.144 116 P CA 1.406 64.380 63.100 -0.211 0.000 0.783 116 P CB -0.106 31.366 31.700 -0.381 0.000 0.771 117 F N -2.264 117.683 119.950 -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 -0.906 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 1.369 110.263 108.800 0.158 0.000 2.692 118 G HA2 -0.546 3.413 3.960 -0.000 0.000 0.339 118 G HA3 -0.546 3.413 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 1.306 46.459 45.100 0.089 0.000 0.979 118 G HN 0.296 nan 8.290 nan 0.000 0.549 119 K N 0.752 121.191 120.400 0.066 0.000 2.288 119 K HA 0.062 4.382 4.320 -0.000 0.000 0.201 119 K C 1.743 178.381 176.600 0.063 0.000 1.048 119 K CA 1.810 58.130 56.287 0.054 0.000 0.956 119 K CB -0.132 32.396 32.500 0.046 0.000 0.746 119 K HN 0.403 nan 8.250 nan 0.000 0.461 120 D N 0.348 120.804 120.400 0.093 0.000 2.340 120 D HA 0.089 4.729 4.640 -0.000 0.000 0.220 120 D C -0.376 175.965 176.300 0.068 0.000 1.039 120 D CA 0.192 54.250 54.000 0.096 0.000 0.866 120 D CB 0.224 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 2.518 125.373 122.820 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 -0.855 51.167 52.037 -0.024 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 0.267 nan 4.420 nan 0.000 0.275 122 P C -0.670 176.479 177.300 -0.251 0.000 1.266 122 P CA -0.387 62.592 63.100 -0.201 0.000 0.793 122 P CB 0.511 32.103 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 4.531 4.340 -0.000 0.000 0.278 123 L C 0.602 177.284 176.870 -0.314 0.000 1.106 123 L CA -0.596 54.002 54.840 -0.402 0.000 0.824 123 L CB 0.212 41.884 42.059 -0.645 0.000 1.142 123 L HN 0.240 nan 8.230 nan 0.000 0.443 124 L N 5.469 126.568 121.223 -0.207 0.000 2.265 124 L HA 0.559 4.899 4.340 -0.000 0.000 0.289 124 L C -0.702 176.082 176.870 -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 42.829 42.059 -0.080 0.000 1.203 124 L HN 0.338 nan 8.230 nan 0.000 0.423 125 I N 4.283 124.757 120.570 -0.161 0.000 2.689 125 I HA 0.765 4.935 4.170 -0.000 0.000 0.299 125 I C -0.262 175.782 176.117 -0.122 0.000 1.059 125 I CA -0.434 60.766 61.300 -0.167 0.000 1.055 125 I CB 2.115 39.957 38.000 -0.264 0.000 1.243 125 I HN 0.642 nan 8.210 nan 0.000 0.425 126 A N 4.515 127.266 122.820 -0.114 0.000 2.330 126 A HA 0.794 5.114 4.320 -0.000 0.000 0.327 126 A C -0.743 176.757 177.584 -0.140 0.000 1.155 126 A CA -0.678 51.293 52.037 -0.110 0.000 0.803 126 A CB 1.072 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 3.079 122.873 119.914 -0.200 0.000 2.508 127 V HA 0.236 4.356 4.120 -0.000 0.000 0.281 127 V C 1.540 177.560 176.094 -0.123 0.000 1.041 127 V CA 0.686 62.860 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 3.610 118.126 114.554 -0.063 0.000 3.259 128 T HA 0.174 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 0.178 62.246 62.100 -0.054 0.000 2.302 128 T CB 0.064 68.935 68.868 0.006 0.000 1.952 128 T HN 0.292 nan 8.240 nan 0.000 0.414 129 V N 2.739 122.672 119.914 0.032 0.000 2.427 129 V HA 0.424 4.543 4.120 -0.000 0.000 0.286 129 V C 0.210 176.357 176.094 0.089 0.000 1.034 129 V CA -1.010 61.350 62.300 0.099 0.000 0.893 129 V CB 1.185 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 3.982 125.269 121.223 0.107 0.000 2.453 130 L HA 0.086 4.425 4.340 -0.000 0.000 0.272 130 L C 2.041 178.947 176.870 0.061 0.000 1.182 130 L CA 0.216 55.104 54.840 0.080 0.000 0.858 130 L CB 1.119 43.236 42.059 0.097 0.000 1.120 130 L HN 0.984 nan 8.230 nan 0.000 0.474 131 T N -1.663 112.916 114.554 0.042 0.000 2.869 131 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 131 T C 1.080 175.799 174.700 0.032 0.000 1.082 131 T CA 0.843 62.963 62.100 0.032 0.000 1.123 131 T CB -0.240 68.642 68.868 0.023 0.000 0.856 131 T HN 0.688 nan 8.240 nan 0.000 0.499 135 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 1.941 179.532 177.584 0.011 0.000 1.165 135 A CA 2.469 54.519 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 0.068 115.775 115.700 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 1.504 59.709 58.200 0.008 0.000 0.965 136 S CB -0.464 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 1.697 122.105 120.400 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 0.528 121.758 121.223 0.011 0.000 2.275 138 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 138 L C 2.232 179.083 176.870 -0.032 0.000 1.119 138 L CA 0.261 55.093 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 1.897 177.981 176.094 -0.018 0.000 1.051 139 V CA 1.871 64.159 62.300 -0.020 0.000 1.048 139 V CB -0.253 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 0.171 120.565 120.400 -0.010 0.000 2.311 140 D HA -0.047 4.593 4.640 -0.000 0.000 0.212 140 D C 0.810 177.103 176.300 -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 0.398 nan 8.370 nan 0.000 0.497 141 L N -0.398 120.814 121.223 -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 -1.192 53.634 54.840 -0.025 0.000 0.802 141 L CB 0.902 42.945 42.059 -0.028 0.000 1.267 141 L HN -0.158 nan 8.230 nan 0.000 0.457 145 L N 2.978 124.172 121.223 -0.048 0.000 2.132 145 L HA 0.507 4.847 4.340 -0.000 0.000 0.165 145 L C 1.242 178.122 176.870 0.016 0.000 0.732 145 L CA 1.365 56.201 54.840 -0.006 0.000 1.319 145 L CB -0.966 41.090 42.059 -0.006 0.000 1.395 145 L HN 0.799 nan 8.230 nan 0.000 0.421 146 S N -2.930 112.808 115.700 0.063 0.000 2.588 146 S HA 0.422 4.892 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 1.687 64.924 63.200 0.060 0.000 1.126 146 S HN 0.177 nan 8.310 nan 0.000 0.464 147 P HA -0.163 nan 4.420 nan 0.000 0.203 147 P C 1.827 179.218 177.300 0.152 0.000 1.087 147 P CA 2.765 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 -0.439 122.434 122.820 0.089 0.000 1.929 148 A HA -0.348 3.972 4.320 -0.000 0.000 0.221 148 A C 2.056 179.744 177.584 0.173 0.000 1.211 148 A CA 2.730 54.812 52.037 0.075 0.000 0.657 148 A CB -1.799 17.211 19.000 0.018 0.000 0.827 148 A HN 0.217 nan 8.150 nan 0.000 0.462 149 D N -1.783 118.718 120.400 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 1.859 55.977 54.000 0.197 0.000 0.836 149 D CB -0.753 40.140 40.800 0.155 0.000 0.979 149 D HN 0.510 nan 8.370 nan 0.000 0.447 150 Y N 1.878 122.248 120.300 0.117 0.000 2.040 150 Y HA -0.315 4.235 4.550 -0.000 0.000 0.275 150 Y C 2.359 178.353 175.900 0.156 0.000 1.171 150 Y CA 1.679 59.847 58.100 0.114 0.000 1.123 150 Y CB -0.996 37.516 38.460 0.087 0.000 0.963 150 Y HN -0.002 nan 8.280 nan 0.000 0.493 151 A N -0.074 122.833 122.820 0.145 0.000 1.927 151 A HA -0.345 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 2.269 54.386 52.037 0.132 0.000 0.639 151 A CB -1.090 18.083 19.000 0.289 0.000 0.820 151 A HN 0.694 nan 8.150 nan 0.000 0.451 152 E N -0.675 119.775 120.200 0.416 0.000 2.051 152 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 152 E C 2.303 178.954 176.600 0.086 0.000 0.991 152 E CA 1.300 57.867 56.400 0.278 0.000 0.799 152 E CB -0.155 29.816 29.700 0.453 0.000 0.748 152 E HN 0.631 nan 8.360 nan 0.000 0.449 153 R N 0.006 120.559 120.500 0.089 0.000 2.080 153 R HA -0.201 4.139 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 1.568 57.697 56.100 0.049 0.000 0.943 153 R CB -0.285 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 0.880 122.004 121.223 -0.166 0.000 1.989 154 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 154 L C 2.660 179.426 176.870 -0.172 0.000 1.071 154 L CA 2.229 56.951 54.840 -0.197 0.000 0.749 154 L CB -1.059 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 -0.701 121.987 122.820 -0.220 0.000 1.917 155 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 155 A C 2.500 179.791 177.584 -0.489 0.000 1.182 155 A CA 2.182 53.994 52.037 -0.376 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 -0.033 4.287 4.320 -0.000 0.000 0.216 156 A C 2.120 179.600 177.584 -0.172 0.000 1.186 156 A CA 1.740 53.708 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 -0.046 121.104 121.223 -0.121 0.000 2.083 157 L HA -0.112 4.228 4.340 -0.000 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 41.006 42.059 -0.059 0.000 0.899 157 L HN 0.392 nan 8.230 nan 0.000 0.433 158 T N -1.188 113.271 114.554 -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 1.737 57.063 55.803 -0.794 0.000 0.845 159 Q CB -0.176 28.029 28.738 -0.888 0.000 0.913 159 Q HN 0.401 nan 8.270 nan 0.000 0.420 160 K N -0.574 119.675 120.400 -0.251 0.000 2.089 160 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 160 K C 2.152 178.683 176.600 -0.115 0.000 1.048 160 K CA 1.527 57.727 56.287 -0.145 0.000 0.926 160 K CB -0.447 31.995 32.500 -0.097 0.000 0.714 160 K HN 0.338 nan 8.250 nan 0.000 0.448 161 C N -0.033 119.202 119.300 -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 -1.269 26.440 27.740 -0.052 0.000 1.745 161 C HN 0.813 nan 8.230 nan 0.000 0.558 162 G N -0.183 108.557 108.800 -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 0.036 174.905 174.900 -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 0.224 55.073 54.840 0.014 0.000 0.818 163 L CB 0.284 42.362 42.059 0.032 0.000 1.102 163 L HN 0.044 nan 8.230 nan 0.000 0.473 164 D N 0.782 121.216 120.400 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 0.876 54.918 54.000 0.069 0.000 0.835 164 D CB 0.451 41.218 40.800 -0.055 0.000 0.966 164 D HN 0.701 nan 8.370 nan 0.000 0.476 165 G N -1.019 107.773 108.800 -0.014 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 44.439 45.100 -0.520 0.000 0.790 165 G HN 0.015 nan 8.290 nan 0.000 0.503 166 V N -1.380 118.077 119.914 -0.762 0.000 3.159 166 V HA 0.743 4.863 4.120 -0.000 0.000 0.308 166 V C -0.921 175.022 176.094 -0.252 0.000 1.190 166 V CA -0.642 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 2.510 122.344 119.914 -0.134 0.000 2.448 167 V HA 0.749 4.869 4.120 -0.000 0.000 0.295 167 V C -0.241 175.853 176.094 0.001 0.000 1.025 167 V CA -0.171 62.090 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 1.871 121.188 119.300 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 29.089 27.740 0.125 0.000 1.770 168 C HN 0.729 nan 8.230 nan 0.000 0.440 169 S N -0.021 115.666 115.700 -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 -0.062 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 3.183 125.979 122.820 -0.039 0.000 2.172 170 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 170 A C 1.723 179.263 177.584 -0.074 0.000 1.154 170 A CA 0.878 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 -0.791 118.959 119.800 -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 0.620 56.366 55.803 -0.095 0.000 0.957 171 Q CB 0.070 28.768 28.738 -0.066 0.000 1.002 171 Q HN 0.760 nan 8.270 nan 0.000 0.502 172 E N -0.962 119.077 120.200 -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 -0.544 0.000 1.242 172 E CB 0.447 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 -0.228 0.000 2.234 173 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 173 A C 1.853 179.442 177.584 0.010 0.000 1.167 173 A CA 1.230 53.234 52.037 -0.054 0.000 0.698 173 A CB -0.352 18.634 19.000 -0.023 0.000 0.779 173 A HN 0.126 nan 8.150 nan 0.000 0.475 174 V N -1.258 118.635 119.914 -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 63.376 62.300 0.009 0.000 1.107 174 V CB -0.861 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 -0.299 120.208 120.500 0.012 0.000 2.127 175 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 175 R C 2.217 178.653 176.300 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 0.053 0.000 0.865 175 R HN 0.537 nan 8.270 nan 0.000 0.447 176 F N 0.141 120.126 119.950 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 0.317 58.435 58.000 0.197 0.000 1.181 176 F CB -0.218 39.001 39.000 0.366 0.000 1.012 176 F HN -0.050 nan 8.300 nan 0.000 0.473 177 K N 0.901 121.531 120.400 0.384 0.000 2.242 177 K HA -0.283 4.037 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 1.627 58.061 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 0.244 nan 8.250 nan 0.000 0.462 178 Q N -0.193 119.668 119.800 0.103 0.000 1.941 178 Q HA -0.063 4.276 4.340 -0.000 0.000 0.201 178 Q C 1.706 177.674 176.000 -0.054 0.000 0.982 178 Q CA 2.292 58.109 55.803 0.023 0.000 0.839 178 Q CB -0.580 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 4.008 4.120 -0.000 0.000 0.260 179 V C 1.130 176.872 176.094 -0.586 0.000 1.099 179 V CA 1.445 63.460 62.300 -0.474 0.000 1.122 179 V CB -0.673 30.684 31.823 -0.776 0.000 0.708 179 V HN 0.346 nan 8.190 nan 0.000 0.490 180 F N -0.315 119.687 119.950 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 0.000 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 3.766 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 0.274 175.281 174.900 0.178 0.000 1.389 181 G CA -0.560 44.635 45.100 0.158 0.000 0.845 181 G HN 0.008 nan 8.290 nan 0.000 0.572 182 Q N -0.003 119.867 119.800 0.117 0.000 2.439 182 Q HA -0.052 4.287 4.340 -0.000 0.000 0.211 182 Q C 2.296 178.362 176.000 0.111 0.000 0.978 182 Q CA 1.748 57.610 55.803 0.099 0.000 0.897 182 Q CB -0.066 28.710 28.738 0.063 0.000 0.956 182 Q HN 0.741 nan 8.270 nan 0.000 0.483 183 E N 0.140 120.421 120.200 0.134 0.000 2.016 183 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 183 E C 0.294 177.019 176.600 0.209 0.000 0.985 183 E CA 0.053 56.535 56.400 0.137 0.000 0.802 183 E CB -0.332 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 3.243 123.217 119.950 0.041 0.000 2.506 184 F HA -0.050 4.476 4.527 -0.000 0.000 0.353 184 F C 0.547 176.364 175.800 0.027 0.000 1.194 184 F CA -0.334 57.669 58.000 0.005 0.000 1.048 184 F CB 0.071 39.069 39.000 -0.003 0.000 1.160 184 F HN -0.271 nan 8.300 nan 0.000 0.598 185 K N 6.707 127.076 120.400 -0.052 0.000 2.436 185 K HA 0.226 4.546 4.320 -0.000 0.000 0.275 185 K C -0.569 175.871 176.600 -0.266 0.000 0.999 185 K CA -0.005 56.224 56.287 -0.096 0.000 0.980 185 K CB 0.937 33.424 32.500 -0.022 0.000 0.919 185 K HN 0.612 nan 8.250 nan 0.000 0.484 186 L N 2.663 123.827 121.223 -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 0.436 4.555 4.120 -0.000 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 2.137 33.909 31.823 -0.085 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 5.104 4.350 -0.000 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 2.427 71.311 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 -0.297 62.836 63.100 0.054 0.000 0.786 189 P CB 0.397 32.130 31.700 0.056 0.000 1.388 190 G N -0.392 108.424 108.800 0.027 0.000 2.324 190 G HA2 -0.161 3.799 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 -0.460 174.450 174.900 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 1.245 121.828 120.570 0.021 0.000 2.371 191 I HA 0.371 4.541 4.170 -0.000 0.000 0.282 191 I C 0.293 176.420 176.117 0.017 0.000 1.031 191 I CA -0.670 60.642 61.300 0.021 0.000 1.180 191 I CB 1.003 39.021 38.000 0.031 0.000 1.336 191 I HN 0.107 nan 8.210 nan 0.000 0.467 192 R N 7.707 128.214 120.500 0.012 0.000 2.246 192 R HA 0.390 4.730 4.340 -0.000 0.000 0.332 192 R C -2.479 173.827 176.300 0.010 0.000 0.974 192 R CA -1.740 54.365 56.100 0.009 0.000 0.837 192 R CB 1.634 31.937 30.300 0.005 0.000 1.145 192 R HN 0.270 nan 8.270 nan 0.000 0.467 193 P HA 0.035 nan 4.420 nan 0.000 0.274 193 P C -0.451 176.855 177.300 0.010 0.000 1.470 193 P CA -0.437 62.670 63.100 0.013 0.000 1.001 193 P CB 0.474 32.185 31.700 0.018 0.000 1.332 194 Q N 2.205 122.010 119.800 0.007 0.000 3.174 194 Q HA -0.221 4.119 4.340 -0.000 0.000 0.153 194 Q C 0.572 176.575 176.000 0.006 0.000 1.698 194 Q CA 1.016 56.822 55.803 0.006 0.000 0.327 194 Q CB -1.759 26.982 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 3.668 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 -0.890 114.812 115.700 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 1.390 64.592 63.200 0.004 0.000 1.010 196 S HN 0.459 nan 8.310 nan 0.000 0.482 197 E N 2.837 123.035 120.200 -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 0.551 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 4.706 4.320 -0.000 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 0.246 109.043 108.800 -0.006 0.000 2.509 199 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.256 199 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.256 199 G C 0.379 175.277 174.900 -0.003 0.000 1.152 199 G CA 0.780 45.876 45.100 -0.008 0.000 0.951 199 G HN 0.854 nan 8.290 nan 0.000 0.559 200 D N 1.132 121.530 120.400 -0.003 0.000 2.371 200 D HA 0.092 4.732 4.640 -0.000 0.000 0.221 200 D C 1.183 177.487 176.300 0.007 0.000 0.986 200 D CA 1.056 55.058 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 1.713 122.219 120.500 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 56.233 56.100 0.011 0.000 1.119 202 R CB -0.266 30.044 30.300 0.015 0.000 1.357 202 R HN 0.503 nan 8.270 nan 0.000 0.449 203 R N 2.250 122.755 120.500 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 0.247 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 -0.195 nan 4.420 nan 0.000 0.217 207 P C 1.497 178.803 177.300 0.010 0.000 1.158 207 P CA 1.648 64.758 63.100 0.017 0.000 0.887 207 P CB 0.073 31.786 31.700 0.021 0.000 0.792 208 E N 0.247 120.452 120.200 0.007 0.000 2.002 208 E HA -0.249 4.101 4.350 -0.000 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 0.849 120.649 119.800 -0.000 0.000 2.325 209 Q HA -0.118 4.222 4.340 -0.000 0.000 0.211 209 Q C 2.012 178.009 176.000 -0.005 0.000 0.988 209 Q CA 1.684 57.484 55.803 -0.003 0.000 0.887 209 Q CB -0.444 28.292 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 2.101 179.682 177.584 -0.004 0.000 1.198 210 A CA 1.172 53.208 52.037 -0.001 0.000 0.608 210 A CB -0.718 18.286 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 2.226 179.090 176.870 -0.010 0.000 1.111 211 L CA 2.432 57.265 54.840 -0.011 0.000 0.773 211 L CB -0.819 41.233 42.059 -0.011 0.000 0.906 211 L HN 0.311 nan 8.230 nan 0.000 0.439 212 S N 0.089 115.784 115.700 -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 -0.006 0.000 1.031 212 S CA 1.109 59.305 58.200 -0.006 0.000 0.996 212 S CB -0.746 62.450 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 0.278 4.598 4.320 -0.000 0.000 0.220 213 A C 1.806 179.393 177.584 0.004 0.000 1.160 213 A CA 1.583 53.616 52.037 -0.006 0.000 0.653 213 A CB -0.921 18.069 19.000 -0.017 0.000 0.801 213 A HN 1.125 nan 8.150 nan 0.000 0.455 214 G N -1.844 106.956 108.800 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 -0.757 119.157 119.914 -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 1.470 63.771 62.300 0.003 0.000 1.199 215 V CB 0.760 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 2.881 123.263 120.400 -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 2.008 55.901 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 0.774 nan 8.370 nan 0.000 0.469 220 I N 3.765 124.381 120.570 0.077 0.000 2.339 220 I HA 0.731 4.901 4.170 -0.000 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 1.701 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 1.320 176.185 174.900 -0.060 0.000 1.934 221 G CA -0.075 45.010 45.100 -0.026 0.000 0.861 221 G HN 0.473 nan 8.290 nan 0.000 0.629 222 R N 0.961 121.425 120.500 -0.061 0.000 2.081 222 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 222 R C -0.019 176.252 176.300 -0.047 0.000 1.131 222 R CA 1.604 57.658 56.100 -0.077 0.000 0.960 222 R CB -1.021 29.239 30.300 -0.067 0.000 0.856 222 R HN 0.281 nan 8.270 nan 0.000 0.436 223 P HA -0.229 nan 4.420 nan 0.000 0.220 223 P C 1.100 178.410 177.300 0.017 0.000 1.155 223 P CA 1.404 64.506 63.100 0.002 0.000 0.880 223 P CB 0.096 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 4.013 4.120 -0.000 0.000 0.245 224 V C 2.322 178.439 176.094 0.039 0.000 1.046 224 V CA 2.288 64.627 62.300 0.064 0.000 1.065 224 V CB -1.466 30.418 31.823 0.101 0.000 0.703 224 V HN 0.263 nan 8.190 nan 0.000 0.464 225 T N -2.671 111.836 114.554 -0.078 0.000 3.054 225 T HA -0.022 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 68.605 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 -0.449 175.538 176.000 -0.021 0.000 0.893 226 Q CA -0.434 55.328 55.803 -0.069 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 -1.871 113.835 115.700 0.009 0.000 2.614 227 S HA 0.352 4.821 4.470 -0.000 0.000 0.288 227 S C -0.284 174.345 174.600 0.049 0.000 1.137 227 S CA -0.833 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 0.103 nan 8.310 nan 0.000 0.486 228 V N 2.721 122.658 119.914 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 -0.232 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 5.655 126.097 120.400 0.069 0.000 3.142 229 D HA -0.130 4.509 4.640 -0.000 0.000 0.221 229 D C -1.338 175.020 176.300 0.096 0.000 1.193 229 D CA 0.845 54.888 54.000 0.072 0.000 0.900 229 D CB 0.102 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 -0.139 nan 4.420 nan 0.000 0.216 230 P C 1.429 178.853 177.300 0.206 0.000 1.153 230 P CA 1.626 64.871 63.100 0.243 0.000 0.844 230 P CB -0.090 31.872 31.700 0.437 0.000 0.787 231 A N 0.235 123.105 122.820 0.083 0.000 1.927 231 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 231 A C 2.512 180.099 177.584 0.005 0.000 1.185 231 A CA 2.557 54.555 52.037 -0.066 0.000 0.639 231 A CB -1.674 17.253 19.000 -0.121 0.000 0.820 231 A HN 0.173 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 2.667 58.488 55.803 0.030 0.000 0.837 232 Q CB -0.978 27.779 28.738 0.031 0.000 0.902 232 Q HN 0.618 nan 8.270 nan 0.000 0.423 233 T N 1.629 116.225 114.554 0.069 0.000 2.822 233 T HA -0.161 4.189 4.350 -0.000 0.000 0.270 233 T C 1.543 176.293 174.700 0.083 0.000 1.064 233 T CA 1.108 63.252 62.100 0.074 0.000 1.131 233 T CB -0.243 68.677 68.868 0.088 0.000 0.858 233 T HN 0.203 nan 8.240 nan 0.000 0.483 234 L N 1.104 122.389 121.223 0.104 0.000 2.007 234 L HA -0.028 4.312 4.340 -0.000 0.000 0.205 234 L C 2.569 179.477 176.870 0.062 0.000 1.073 234 L CA 1.821 56.725 54.840 0.106 0.000 0.744 234 L CB -0.690 41.448 42.059 0.132 0.000 0.898 234 L HN 0.200 nan 8.230 nan 0.000 0.435 235 K N -0.177 120.247 120.400 0.039 0.000 2.074 235 K HA -0.234 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 1.585 57.885 56.287 0.022 0.000 0.926 235 K CB -0.020 32.486 32.500 0.010 0.000 0.713 235 K HN 0.428 nan 8.250 nan 0.000 0.444 236 A N 1.926 124.764 122.820 0.029 0.000 1.829 236 A HA -0.191 4.128 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 1.955 54.007 52.037 0.026 0.000 0.622 236 A CB -0.897 18.121 19.000 0.030 0.000 0.846 236 A HN 0.374 nan 8.150 nan 0.000 0.447 237 I N 0.201 120.792 120.570 0.037 0.000 2.300 237 I HA -0.342 3.828 4.170 -0.000 0.000 0.252 237 I C 2.229 178.365 176.117 0.030 0.000 1.119 237 I CA 1.348 62.670 61.300 0.036 0.000 1.384 237 I CB -0.802 37.227 38.000 0.049 0.000 1.062 237 I HN 0.408 nan 8.210 nan 0.000 0.426 238 N N 1.345 120.063 118.700 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 1.776 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 1.228 124.054 122.820 0.011 0.000 1.903 239 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 239 A C 2.456 180.044 177.584 0.006 0.000 1.191 239 A CA 2.441 54.482 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 -0.270 115.436 115.700 0.010 0.000 2.413 240 S HA -0.162 4.308 4.470 -0.000 0.000 0.237 240 S C 1.035 175.639 174.600 0.007 0.000 1.044 240 S CA 1.458 59.664 58.200 0.009 0.000 1.024 240 S CB -0.493 62.715 63.200 0.014 0.000 0.829 240 S HN 0.485 nan 8.310 nan 0.000 0.475 241 L N 1.553 122.780 121.223 0.007 0.000 3.035 241 L HA 0.313 4.653 4.340 -0.000 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 -0.412 41.650 42.059 0.004 0.000 1.555 241 L HN 0.249 nan 8.230 nan 0.000 0.473 242 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 242 Q HA 0.000 4.340 4.340 -0.000 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