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_E 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 2.157 116.652 114.554 -0.098 0.000 2.919 13 T HA 0.586 4.944 4.350 0.012 0.000 0.282 13 T C 0.134 174.803 174.700 -0.051 0.000 1.020 13 T CA -0.160 61.891 62.100 -0.081 0.000 0.994 13 T CB 2.100 70.917 68.868 -0.085 0.000 1.180 13 T HN 0.662 nan 8.240 nan 0.000 0.566 14 N N -0.489 118.187 118.700 -0.040 0.000 2.360 14 N HA 0.147 4.895 4.740 0.012 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 0.779 39.248 38.487 -0.031 0.000 1.206 14 N HN 0.635 nan 8.380 nan 0.000 0.478 15 S N 2.999 118.687 115.700 -0.021 0.000 2.549 15 S HA 0.116 4.593 4.470 0.012 0.000 0.286 15 S C -1.696 172.901 174.600 -0.005 0.000 1.314 15 S CA -0.810 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 -0.483 176.881 177.300 0.106 0.000 1.357 16 P CA 0.000 63.070 63.100 -0.050 0.000 0.839 16 P CB -0.061 31.575 31.700 -0.108 0.000 1.356 17 V N 1.064 121.039 119.914 0.102 0.000 2.407 17 V HA 0.208 4.335 4.120 0.012 0.000 0.278 17 V C 0.340 176.520 176.094 0.143 0.000 1.037 17 V CA -0.517 61.858 62.300 0.124 0.000 0.900 17 V CB 2.034 33.915 31.823 0.097 0.000 0.983 17 V HN -0.169 nan 8.190 nan 0.000 0.459 18 V N 5.662 125.673 119.914 0.162 0.000 2.444 18 V HA 0.406 4.534 4.120 0.012 0.000 0.294 18 V C -0.181 176.002 176.094 0.149 0.000 1.022 18 V CA -0.688 61.710 62.300 0.163 0.000 0.850 18 V CB 1.840 33.793 31.823 0.217 0.000 0.992 18 V HN 0.578 nan 8.190 nan 0.000 0.426 19 V N 3.991 123.986 119.914 0.134 0.000 2.432 19 V HA 0.547 4.675 4.120 0.012 0.000 0.275 19 V C 0.850 176.980 176.094 0.060 0.000 1.043 19 V CA -0.417 61.938 62.300 0.093 0.000 0.925 19 V CB 1.566 33.452 31.823 0.104 0.000 0.985 19 V HN 1.001 nan 8.190 nan 0.000 0.466 20 A N 6.625 129.468 122.820 0.039 0.000 2.444 20 A HA 0.438 4.765 4.320 0.012 0.000 0.287 20 A C 0.154 177.752 177.584 0.022 0.000 1.195 20 A CA -0.213 51.841 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 3.403 124.668 121.223 0.069 0.000 2.395 21 L HA 0.139 4.486 4.340 0.012 0.000 0.268 21 L C -0.498 176.517 176.870 0.242 0.000 1.223 21 L CA -0.221 54.725 54.840 0.176 0.000 1.093 21 L CB -0.182 41.966 42.059 0.148 0.000 1.349 21 L HN 0.548 nan 8.230 nan 0.000 0.427 22 D N 1.455 121.956 120.400 0.169 0.000 3.133 22 D HA 0.178 4.826 4.640 0.012 0.000 0.288 22 D C -0.353 175.999 176.300 0.086 0.000 1.346 22 D CA -0.093 53.969 54.000 0.103 0.000 0.934 22 D CB 0.012 40.817 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 4.766 4.550 0.013 0.000 0.324 23 Y C 1.488 177.453 175.900 0.110 0.000 1.190 23 Y CA -0.582 57.540 58.100 0.036 0.000 1.215 23 Y CB 0.818 39.271 38.460 -0.012 0.000 1.221 23 Y HN 0.141 nan 8.280 nan 0.000 0.486 24 H N 0.576 119.741 119.070 0.158 0.000 2.517 24 H HA 0.197 4.761 4.556 0.012 0.000 0.282 24 H C -0.679 174.762 175.328 0.188 0.000 1.023 24 H CA -0.079 56.048 56.048 0.132 0.000 1.169 24 H CB 0.030 29.826 29.762 0.057 0.000 1.454 24 H HN 0.605 nan 8.280 nan 0.000 0.556 25 N N -0.577 118.263 118.700 0.233 0.000 2.369 25 N HA 0.152 4.899 4.740 0.012 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 1.804 121.992 120.500 -0.519 0.000 2.073 26 R HA -0.098 4.249 4.340 0.012 0.000 0.234 26 R C 0.299 176.387 176.300 -0.354 0.000 1.134 26 R CA 1.806 57.422 56.100 -0.805 0.000 0.952 26 R CB -0.032 29.646 30.300 -1.036 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 4.460 4.640 0.012 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 -0.204 4.444 4.640 0.012 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 0.151 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 4.261 4.320 0.012 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 -1.004 0.000 0.611 29 A CB -0.861 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 -0.558 120.569 121.223 -0.160 0.000 2.187 30 L HA -0.248 4.100 4.340 0.012 0.000 0.213 30 L C 3.005 179.852 176.870 -0.039 0.000 1.100 30 L CA 0.772 55.576 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 -0.312 4.016 4.320 0.012 0.000 0.216 31 A C 2.131 179.743 177.584 0.047 0.000 1.203 31 A CA 1.852 53.901 52.037 0.019 0.000 0.621 31 A CB -1.107 17.926 19.000 0.054 0.000 0.841 31 A HN 0.401 nan 8.150 nan 0.000 0.446 32 F N 1.068 120.980 119.950 -0.064 0.000 2.085 32 F HA -0.272 4.261 4.527 0.011 0.000 0.299 32 F C 2.179 177.951 175.800 -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 38.524 39.000 0.009 0.000 0.983 32 F HN 0.047 nan 8.300 nan 0.000 0.482 33 V N 0.816 120.787 119.914 0.095 0.000 2.282 33 V HA -0.367 3.760 4.120 0.012 0.000 0.249 33 V C 2.129 178.177 176.094 -0.076 0.000 1.057 33 V CA 2.317 64.579 62.300 -0.063 0.000 1.032 33 V CB -0.914 30.829 31.823 -0.133 0.000 0.645 33 V HN 0.367 nan 8.190 nan 0.000 0.447 34 D N 0.019 120.392 120.400 -0.045 0.000 2.182 34 D HA -0.162 4.485 4.640 0.012 0.000 0.201 34 D C 2.195 178.462 176.300 -0.054 0.000 0.986 34 D CA 1.178 55.167 54.000 -0.017 0.000 0.847 34 D CB -0.234 40.556 40.800 -0.016 0.000 0.942 34 D HN 0.488 nan 8.370 nan 0.000 0.467 35 K N 0.321 120.643 120.400 -0.130 0.000 2.147 35 K HA -0.026 4.301 4.320 0.012 0.000 0.205 35 K C 1.613 178.108 176.600 -0.176 0.000 1.049 35 K CA 0.536 56.728 56.287 -0.159 0.000 0.936 35 K CB 0.105 32.477 32.500 -0.213 0.000 0.722 35 K HN 0.348 nan 8.250 nan 0.000 0.446 36 I N -2.673 117.768 120.570 -0.216 0.000 3.660 36 I HA 0.342 4.519 4.170 0.012 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 1.241 39.139 38.000 -0.170 0.000 1.417 36 I HN -0.187 nan 8.210 nan 0.000 0.590 37 D N 0.225 120.660 120.400 0.058 0.000 2.837 37 D HA 0.308 4.956 4.640 0.012 0.000 0.220 37 D C -2.452 173.666 176.300 -0.302 0.000 1.236 37 D CA -1.533 52.390 54.000 -0.129 0.000 0.838 37 D CB 2.713 43.435 40.800 -0.131 0.000 1.647 37 D HN 0.182 nan 8.370 nan 0.000 0.486 38 P HA -0.282 nan 4.420 nan 0.000 0.222 38 P C 1.394 178.535 177.300 -0.265 0.000 1.147 38 P CA 1.756 64.407 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 2.204 39 R HA -0.239 4.108 4.340 0.012 0.000 0.253 39 R C 1.353 177.613 176.300 -0.066 0.000 1.172 39 R CA 2.319 58.347 56.100 -0.121 0.000 0.994 39 R CB -1.038 29.199 30.300 -0.106 0.000 0.874 39 R HN 0.265 nan 8.270 nan 0.000 0.462 40 D N -0.260 120.114 120.400 -0.043 0.000 2.137 40 D HA -0.028 4.619 4.640 0.012 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 -1.524 117.830 119.300 0.091 0.000 3.211 41 C HA 0.609 5.076 4.460 0.012 0.000 0.350 41 C C -1.102 173.978 174.990 0.151 0.000 1.413 41 C CA -1.345 57.742 59.018 0.115 0.000 1.203 41 C CB 1.842 29.679 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 5.180 4.340 0.012 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 1.540 122.809 121.223 0.077 0.000 2.334 43 L HA 0.481 4.828 4.340 0.012 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 2.624 123.097 120.400 0.122 0.000 2.507 44 K HA 0.482 4.809 4.320 0.012 0.000 0.253 44 K C -1.484 175.128 176.600 0.020 0.000 0.969 44 K CA -0.501 55.851 56.287 0.108 0.000 0.908 44 K CB 1.580 34.170 32.500 0.149 0.000 1.127 44 K HN 0.376 nan 8.250 nan 0.000 0.437 45 V N 3.253 123.181 119.914 0.022 0.000 2.546 45 V HA 0.548 4.676 4.120 0.012 0.000 0.284 45 V C 0.828 176.895 176.094 -0.045 0.000 1.050 45 V CA -0.130 62.229 62.300 0.098 0.000 0.981 45 V CB 1.290 33.266 31.823 0.255 0.000 0.990 45 V HN 0.962 nan 8.190 nan 0.000 0.474 46 G N 2.689 111.494 108.800 0.007 0.000 3.222 46 G HA2 0.425 4.392 3.960 0.012 0.000 0.263 46 G HA3 0.425 4.392 3.960 0.012 0.000 0.263 46 G C 0.281 175.189 174.900 0.012 0.000 1.312 46 G CA -0.580 44.469 45.100 -0.086 0.000 0.934 46 G HN 0.541 nan 8.290 nan 0.000 0.577 47 K N -0.092 120.293 120.400 -0.025 0.000 2.015 47 K HA -0.129 4.198 4.320 0.012 0.000 0.216 47 K C 1.475 178.113 176.600 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 2.448 117.032 114.554 0.050 0.000 2.977 51 T HA -0.039 4.318 4.350 0.012 0.000 0.271 51 T C 1.722 176.244 174.700 -0.296 0.000 1.105 51 T CA 1.740 63.800 62.100 -0.067 0.000 1.116 51 T CB -0.153 68.689 68.868 -0.043 0.000 0.878 51 T HN 0.233 nan 8.240 nan 0.000 0.509 52 L N -1.429 119.476 121.223 -0.530 0.000 2.316 52 L HA 0.302 4.649 4.340 0.012 0.000 0.207 52 L C 1.116 177.179 176.870 -1.345 0.000 1.070 52 L CA 0.786 54.984 54.840 -1.068 0.000 0.820 52 L CB 0.147 41.251 42.059 -1.592 0.000 0.992 52 L HN 0.234 nan 8.230 nan 0.000 0.466 53 F N -0.571 119.212 119.950 -0.277 0.000 2.729 53 F HA 0.457 4.991 4.527 0.012 0.000 0.315 53 F C 1.414 177.033 175.800 -0.301 0.000 1.102 53 F CA -0.064 57.781 58.000 -0.258 0.000 1.204 53 F CB 0.022 38.838 39.000 -0.307 0.000 1.052 53 F HN 0.046 nan 8.300 nan 0.000 0.551 54 G N 2.648 111.140 108.800 -0.513 0.000 2.682 54 G HA2 -0.282 3.685 3.960 0.012 0.000 0.256 54 G HA3 -0.282 3.685 3.960 0.012 0.000 0.256 54 G C -1.556 172.815 174.900 -0.881 0.000 1.333 54 G CA -0.118 44.440 45.100 -0.903 0.000 0.904 54 G HN 0.155 nan 8.290 nan 0.000 0.569 55 P HA -0.068 nan 4.420 nan 0.000 0.230 55 P C 1.419 178.751 177.300 0.053 0.000 1.158 55 P CA 1.602 64.715 63.100 0.021 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 4.171 4.340 0.012 0.000 0.204 56 Q C 1.893 177.959 176.000 0.110 0.000 0.984 56 Q CA 1.612 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 -0.528 119.414 119.950 -0.014 0.000 2.269 57 F HA -0.107 4.429 4.527 0.014 0.000 0.301 57 F C 1.720 177.532 175.800 0.020 0.000 1.082 57 F CA 0.942 58.937 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 -0.030 nan 8.300 nan 0.000 0.512 58 V N 0.873 120.819 119.914 0.054 0.000 2.515 58 V HA -0.230 3.898 4.120 0.012 0.000 0.250 58 V C 2.439 178.505 176.094 -0.047 0.000 1.058 58 V CA 1.829 64.128 62.300 -0.001 0.000 1.064 58 V CB -0.611 31.328 31.823 0.193 0.000 0.675 58 V HN 0.270 nan 8.190 nan 0.000 0.461 59 R N -0.068 120.428 120.500 -0.008 0.000 2.092 59 R HA -0.134 4.213 4.340 0.012 0.000 0.231 59 R C 2.263 178.533 176.300 -0.049 0.000 1.119 59 R CA 1.418 57.516 56.100 -0.002 0.000 0.970 59 R CB -0.271 30.044 30.300 0.025 0.000 0.864 59 R HN 0.606 nan 8.270 nan 0.000 0.440 60 E N 0.974 121.110 120.200 -0.107 0.000 2.051 60 E HA -0.169 4.188 4.350 0.012 0.000 0.192 60 E C 2.098 178.592 176.600 -0.177 0.000 0.991 60 E CA 1.119 57.438 56.400 -0.136 0.000 0.799 60 E CB -0.134 29.467 29.700 -0.165 0.000 0.748 60 E HN 0.279 nan 8.360 nan 0.000 0.449 61 L N 0.628 121.654 121.223 -0.328 0.000 2.131 61 L HA -0.222 4.125 4.340 0.012 0.000 0.210 61 L C 2.451 179.305 176.870 -0.026 0.000 1.092 61 L CA 1.147 55.824 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 4.156 4.340 0.012 0.000 0.199 62 Q C 2.206 178.232 176.000 0.044 0.000 0.957 62 Q CA 0.728 56.558 55.803 0.046 0.000 0.857 62 Q CB 0.075 28.838 28.738 0.042 0.000 0.929 62 Q HN 0.308 nan 8.270 nan 0.000 0.453 63 Q N 0.873 120.683 119.800 0.017 0.000 2.170 63 Q HA -0.097 4.250 4.340 0.012 0.000 0.203 63 Q C 1.204 177.221 176.000 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 -1.642 118.899 120.500 0.068 0.000 2.313 64 R HA 0.164 4.511 4.340 0.012 0.000 0.199 64 R C 0.969 177.311 176.300 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 3.683 3.960 0.012 0.000 0.246 65 G HA3 -0.284 3.683 3.960 0.012 0.000 0.246 65 G C 0.164 175.021 174.900 -0.072 0.000 0.990 65 G CA -0.322 44.745 45.100 -0.054 0.000 0.627 65 G HN 0.187 nan 8.290 nan 0.000 0.522 66 F N 1.732 121.642 119.950 -0.067 0.000 2.440 66 F HA 0.507 5.042 4.527 0.013 0.000 0.323 66 F C 0.725 176.472 175.800 -0.088 0.000 1.192 66 F CA -0.308 57.642 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 1.758 122.193 120.400 0.059 0.000 2.280 67 D HA 0.312 4.960 4.640 0.012 0.000 0.243 67 D C -0.190 176.147 176.300 0.062 0.000 1.129 67 D CA -0.076 53.883 54.000 -0.069 0.000 0.848 67 D CB 0.806 41.239 40.800 -0.611 0.000 1.107 67 D HN 0.046 nan 8.370 nan 0.000 0.471 68 I N 2.101 122.795 120.570 0.207 0.000 2.498 68 I HA 0.318 4.496 4.170 0.012 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 7.285 127.356 119.950 0.201 0.000 2.366 69 F HA 0.426 4.960 4.527 0.012 0.000 0.366 69 F C -0.877 174.935 175.800 0.019 0.000 1.096 69 F CA -1.786 56.305 58.000 0.151 0.000 1.060 69 F CB 0.912 40.020 39.000 0.181 0.000 1.282 69 F HN 0.252 nan 8.300 nan 0.000 0.450 70 L N 6.244 127.505 121.223 0.064 0.000 2.407 70 L HA 0.240 4.588 4.340 0.012 0.000 0.282 70 L C -0.500 176.028 176.870 -0.570 0.000 1.110 70 L CA 0.352 55.049 54.840 -0.238 0.000 0.863 70 L CB -0.052 41.896 42.059 -0.186 0.000 1.207 70 L HN 0.647 nan 8.230 nan 0.000 0.454 71 D N 4.642 124.579 120.400 -0.773 0.000 2.493 71 D HA 0.226 4.873 4.640 0.012 0.000 0.235 71 D C 0.351 176.326 176.300 -0.542 0.000 1.117 71 D CA -0.038 53.440 54.000 -0.871 0.000 0.930 71 D CB 0.227 40.402 40.800 -1.042 0.000 1.010 71 D HN 0.637 nan 8.370 nan 0.000 0.514 72 L N 2.150 123.010 121.223 -0.605 0.000 2.766 72 L HA 0.243 4.590 4.340 0.012 0.000 0.242 72 L C 0.629 177.258 176.870 -0.402 0.000 1.136 72 L CA -0.441 54.092 54.840 -0.512 0.000 0.933 72 L CB -0.049 41.608 42.059 -0.671 0.000 1.241 72 L HN 0.290 nan 8.230 nan 0.000 0.522 73 K N 1.461 121.598 120.400 -0.439 0.000 3.540 73 K HA -0.204 4.123 4.320 0.012 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 -0.211 0.000 1.523 73 K HN 0.171 nan 8.250 nan 0.000 0.450 74 F N 0.902 120.879 119.950 0.045 0.000 2.635 74 F HA -0.105 4.429 4.527 0.011 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 2.667 121.905 119.070 0.280 0.000 2.734 75 H HA 0.166 4.730 4.556 0.012 0.000 0.247 75 H C -1.274 174.109 175.328 0.091 0.000 1.415 75 H CA -0.661 55.489 56.048 0.169 0.000 1.514 75 H CB 0.137 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 1.637 122.131 120.400 0.157 0.000 2.904 76 D HA 0.234 4.882 4.640 0.012 0.000 0.290 76 D C 0.340 176.662 176.300 0.037 0.000 1.180 76 D CA -0.485 53.535 54.000 0.033 0.000 1.065 76 D CB 2.049 42.857 40.800 0.014 0.000 1.386 76 D HN 0.506 nan 8.370 nan 0.000 0.599 77 I N -1.146 119.430 120.570 0.011 0.000 2.638 77 I HA 0.252 4.429 4.170 0.012 0.000 0.286 77 I C -1.755 174.382 176.117 0.033 0.000 1.088 77 I CA -1.439 59.872 61.300 0.018 0.000 1.397 77 I CB 0.654 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 1.777 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 -1.372 117.362 118.700 0.057 0.000 2.043 79 N HA -0.142 4.605 4.740 0.012 0.000 0.193 79 N C 1.546 177.155 175.510 0.166 0.000 1.037 79 N CA 2.121 55.241 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 1.243 115.838 114.554 0.068 0.000 2.684 80 T HA -0.127 4.231 4.350 0.012 0.000 0.267 80 T C 1.984 176.659 174.700 -0.042 0.000 1.036 80 T CA 1.473 63.580 62.100 0.012 0.000 1.148 80 T CB -0.568 68.276 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 4.255 4.320 0.012 0.000 0.218 81 A C 2.702 180.244 177.584 -0.070 0.000 1.203 81 A CA 2.501 54.505 52.037 -0.055 0.000 0.638 81 A CB -1.442 17.584 19.000 0.044 0.000 0.831 81 A HN 0.554 nan 8.150 nan 0.000 0.450 82 A N -1.603 121.200 122.820 -0.029 0.000 1.908 82 A HA -0.247 4.080 4.320 0.012 0.000 0.218 82 A C 2.080 179.587 177.584 -0.129 0.000 1.181 82 A CA 1.802 53.796 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 -0.669 118.364 119.070 -0.063 0.000 2.353 83 H HA -0.044 4.520 4.556 0.013 0.000 0.300 83 H C 2.618 177.877 175.328 -0.116 0.000 1.090 83 H CA 1.451 57.463 56.048 -0.058 0.000 1.327 83 H CB -0.367 29.358 29.762 -0.061 0.000 1.383 83 H HN 0.546 nan 8.280 nan 0.000 0.508 84 A N 0.751 123.472 122.820 -0.165 0.000 1.858 84 A HA -0.134 4.193 4.320 0.012 0.000 0.216 84 A C 2.851 180.307 177.584 -0.214 0.000 1.190 84 A CA 1.699 53.453 52.037 -0.472 0.000 0.617 84 A CB -1.025 17.151 19.000 -1.374 0.000 0.827 84 A HN 0.199 nan 8.150 nan 0.000 0.443 85 V N -0.076 119.787 119.914 -0.084 0.000 2.282 85 V HA -0.328 3.800 4.120 0.012 0.000 0.249 85 V C 3.053 179.140 176.094 -0.013 0.000 1.057 85 V CA 2.253 64.620 62.300 0.111 0.000 1.032 85 V CB -1.192 30.677 31.823 0.077 0.000 0.645 85 V HN 0.648 nan 8.190 nan 0.000 0.447 86 A N -0.457 122.344 122.820 -0.032 0.000 1.969 86 A HA -0.055 4.273 4.320 0.012 0.000 0.218 86 A C 2.388 179.953 177.584 -0.031 0.000 1.169 86 A CA 1.845 53.855 52.037 -0.045 0.000 0.635 86 A CB -0.663 18.442 19.000 0.176 0.000 0.810 86 A HN 0.602 nan 8.150 nan 0.000 0.445 87 A N -0.192 122.648 122.820 0.033 0.000 1.972 87 A HA 0.181 4.509 4.320 0.012 0.000 0.219 87 A C 2.419 180.032 177.584 0.050 0.000 1.169 87 A CA 1.915 53.994 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 -0.158 122.681 122.820 0.031 0.000 1.872 88 A HA 0.267 4.594 4.320 0.012 0.000 0.214 88 A C 2.476 180.000 177.584 -0.100 0.000 1.187 88 A CA 1.674 53.721 52.037 0.017 0.000 0.614 88 A CB -1.011 18.023 19.000 0.056 0.000 0.826 88 A HN 1.055 nan 8.150 nan 0.000 0.442 89 A N -0.136 122.506 122.820 -0.297 0.000 2.024 89 A HA -0.208 4.119 4.320 0.012 0.000 0.220 89 A C 1.735 179.091 177.584 -0.381 0.000 1.164 89 A CA 1.875 53.549 52.037 -0.606 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 4.596 4.640 0.012 0.000 0.201 90 D C 1.871 178.215 176.300 0.074 0.000 0.972 90 D CA 0.654 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 4.237 4.340 0.012 0.000 0.212 91 L C 1.566 178.481 176.870 0.074 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 -0.662 108.165 108.800 0.044 0.000 2.175 92 G HA2 -0.268 3.700 3.960 0.012 0.000 0.244 92 G HA3 -0.268 3.700 3.960 0.012 0.000 0.244 92 G C 0.416 175.360 174.900 0.072 0.000 0.982 92 G CA 0.206 45.338 45.100 0.054 0.000 0.641 92 G HN 0.375 nan 8.290 nan 0.000 0.527 93 V N -1.768 118.189 119.914 0.072 0.000 3.083 93 V HA 0.436 4.564 4.120 0.012 0.000 0.303 93 V C 1.095 177.267 176.094 0.129 0.000 1.151 93 V CA 0.149 62.520 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 0.960 nan 8.190 nan 0.000 0.506 97 N N 1.889 120.524 118.700 -0.107 0.000 2.487 97 N HA 0.830 5.577 4.740 0.012 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 1.947 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 1.748 121.574 119.914 -0.147 0.000 3.077 98 V HA 0.153 4.281 4.120 0.012 0.000 0.299 98 V C -1.091 174.941 176.094 -0.102 0.000 1.276 98 V CA -0.750 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 4.969 4.556 0.013 0.000 0.303 99 H C 0.936 176.153 175.328 -0.186 0.000 1.074 99 H CA 0.570 56.501 56.048 -0.195 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 3.225 126.022 122.820 -0.038 0.000 1.972 100 A HA -0.161 4.166 4.320 0.012 0.000 0.219 100 A C 2.128 179.686 177.584 -0.044 0.000 1.169 100 A CA 1.540 53.548 52.037 -0.048 0.000 0.635 100 A CB -0.307 18.643 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 -0.012 4.465 4.470 0.012 0.000 0.245 101 S C 1.581 176.211 174.600 0.049 0.000 0.976 101 S CA 0.718 58.901 58.200 -0.028 0.000 0.954 101 S CB -0.485 62.684 63.200 -0.052 0.000 0.756 101 S HN 0.736 nan 8.310 nan 0.000 0.535 102 G N 0.871 109.680 108.800 0.015 0.000 2.985 102 G HA2 0.469 4.436 3.960 0.012 0.000 0.209 102 G HA3 0.469 4.436 3.960 0.012 0.000 0.209 102 G C 0.655 175.640 174.900 0.141 0.000 1.165 102 G CA 0.013 45.244 45.100 0.220 0.000 0.776 102 G HN 0.927 nan 8.290 nan 0.000 0.541 103 G N -1.699 107.150 108.800 0.083 0.000 2.690 103 G HA2 0.284 4.251 3.960 0.012 0.000 0.686 103 G HA3 0.284 4.251 3.960 0.012 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 1.337 124.172 122.820 0.024 0.000 1.858 104 A HA 0.104 4.431 4.320 0.012 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 1.822 124.648 122.820 0.009 0.000 1.883 109 A HA 0.277 4.604 4.320 0.012 0.000 0.217 109 A C 2.492 180.077 177.584 0.003 0.000 1.186 109 A CA 2.508 54.548 52.037 0.005 0.000 0.624 109 A CB -1.173 17.835 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 4.134 4.320 0.012 0.000 0.216 110 A C 2.235 179.827 177.584 0.015 0.000 1.190 110 A CA 2.008 54.058 52.037 0.022 0.000 0.617 110 A CB -0.608 18.420 19.000 0.046 0.000 0.827 110 A HN 0.598 nan 8.150 nan 0.000 0.443 111 R N -0.064 120.442 120.500 0.009 0.000 2.115 111 R HA -0.245 4.102 4.340 0.012 0.000 0.239 111 R C 2.072 178.381 176.300 0.015 0.000 1.133 111 R CA 2.261 58.364 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 4.135 4.350 0.012 0.000 0.197 112 E C 1.931 178.548 176.600 0.029 0.000 1.004 112 E CA 1.378 57.786 56.400 0.012 0.000 0.805 112 E CB -0.236 29.464 29.700 -0.000 0.000 0.744 112 E HN 0.562 nan 8.360 nan 0.000 0.451 113 A N 0.557 123.391 122.820 0.023 0.000 2.139 113 A HA -0.175 4.152 4.320 0.012 0.000 0.221 113 A C 1.994 179.686 177.584 0.180 0.000 1.159 113 A CA 1.118 53.185 52.037 0.050 0.000 0.662 113 A CB -0.409 18.591 19.000 0.001 0.000 0.796 113 A HN 0.179 nan 8.150 nan 0.000 0.463 114 L N -1.432 119.881 121.223 0.149 0.000 2.463 114 L HA -0.014 4.333 4.340 0.012 0.000 0.219 114 L C 2.222 179.254 176.870 0.270 0.000 1.088 114 L CA 0.128 55.112 54.840 0.241 0.000 0.849 114 L CB -0.153 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 3.899 4.120 0.012 0.000 0.252 115 V C -0.201 175.925 176.094 0.053 0.000 1.068 115 V CA 2.063 64.407 62.300 0.074 0.000 1.061 115 V CB -1.607 30.233 31.823 0.028 0.000 0.656 115 V HN 0.367 nan 8.190 nan 0.000 0.455 116 P HA -0.103 nan 4.420 nan 0.000 0.223 116 P C 1.131 178.241 177.300 -0.317 0.000 1.144 116 P CA 1.408 64.382 63.100 -0.211 0.000 0.783 116 P CB -0.106 31.365 31.700 -0.381 0.000 0.771 117 F N -2.263 117.684 119.950 -0.005 0.000 2.731 117 F HA 0.322 4.854 4.527 0.008 0.000 0.298 117 F C 2.072 177.873 175.800 0.002 0.000 1.106 117 F CA 0.520 58.522 58.000 0.002 0.000 1.329 117 F CB -0.906 38.096 39.000 0.005 0.000 1.100 117 F HN -0.064 nan 8.300 nan 0.000 0.592 118 G N 1.367 110.262 108.800 0.158 0.000 2.692 118 G HA2 -0.546 3.421 3.960 0.012 0.000 0.339 118 G HA3 -0.546 3.421 3.960 0.012 0.000 0.339 118 G C 1.323 176.271 174.900 0.081 0.000 1.226 118 G CA 1.304 46.457 45.100 0.089 0.000 0.979 118 G HN 0.296 nan 8.290 nan 0.000 0.549 119 K N 0.751 121.191 120.400 0.066 0.000 2.288 119 K HA 0.062 4.389 4.320 0.012 0.000 0.201 119 K C 1.744 178.382 176.600 0.063 0.000 1.048 119 K CA 1.811 58.130 56.287 0.054 0.000 0.956 119 K CB -0.133 32.395 32.500 0.046 0.000 0.746 119 K HN 0.403 nan 8.250 nan 0.000 0.461 120 D N 0.348 120.804 120.400 0.093 0.000 2.340 120 D HA 0.089 4.737 4.640 0.012 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 2.518 125.373 122.820 0.058 0.000 2.440 121 A HA 0.336 4.663 4.320 0.012 0.000 0.251 121 A C -1.857 175.672 177.584 -0.091 0.000 1.089 121 A CA -0.855 51.168 52.037 -0.024 0.000 0.779 121 A CB 0.191 19.201 19.000 0.017 0.000 1.022 121 A HN -0.013 nan 8.150 nan 0.000 0.492 122 P HA 0.267 nan 4.420 nan 0.000 0.275 122 P C -0.670 176.479 177.300 -0.251 0.000 1.266 122 P CA -0.388 62.592 63.100 -0.201 0.000 0.793 122 P CB 0.512 32.104 31.700 -0.179 0.000 1.074 123 L N 0.413 121.392 121.223 -0.408 0.000 2.331 123 L HA 0.192 4.539 4.340 0.012 0.000 0.278 123 L C 0.602 177.283 176.870 -0.314 0.000 1.106 123 L CA -0.597 54.002 54.840 -0.402 0.000 0.824 123 L CB 0.214 41.886 42.059 -0.645 0.000 1.142 123 L HN 0.241 nan 8.230 nan 0.000 0.443 124 L N 5.465 126.564 121.223 -0.207 0.000 2.265 124 L HA 0.559 4.907 4.340 0.012 0.000 0.289 124 L C -0.704 176.080 176.870 -0.143 0.000 1.033 124 L CA 0.141 54.894 54.840 -0.144 0.000 0.814 124 L CB 0.820 42.832 42.059 -0.080 0.000 1.203 124 L HN 0.338 nan 8.230 nan 0.000 0.423 125 I N 4.287 124.760 120.570 -0.161 0.000 2.689 125 I HA 0.765 4.942 4.170 0.012 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 39.956 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 0.793 5.121 4.320 0.012 0.000 0.327 126 A C -0.741 176.759 177.584 -0.140 0.000 1.155 126 A CA -0.678 51.293 52.037 -0.110 0.000 0.803 126 A CB 1.070 20.029 19.000 -0.069 0.000 1.208 126 A HN 0.445 nan 8.150 nan 0.000 0.477 127 V N 3.083 122.877 119.914 -0.200 0.000 2.508 127 V HA 0.236 4.363 4.120 0.012 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 0.605 32.163 31.823 -0.442 0.000 0.984 127 V HN 1.215 nan 8.190 nan 0.000 0.478 128 T N 3.615 118.131 114.554 -0.063 0.000 3.259 128 T HA 0.173 4.530 4.350 0.012 0.000 0.190 128 T C 0.459 175.150 174.700 -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 2.737 122.670 119.914 0.032 0.000 2.427 129 V HA 0.424 4.551 4.120 0.012 0.000 0.286 129 V C 0.211 176.359 176.094 0.089 0.000 1.034 129 V CA -1.009 61.350 62.300 0.099 0.000 0.893 129 V CB 1.184 33.097 31.823 0.150 0.000 0.982 129 V HN 0.509 nan 8.190 nan 0.000 0.452 130 L N 3.978 125.265 121.223 0.107 0.000 2.453 130 L HA 0.086 4.433 4.340 0.012 0.000 0.272 130 L C 2.040 178.947 176.870 0.061 0.000 1.182 130 L CA 0.215 55.103 54.840 0.080 0.000 0.858 130 L CB 1.123 43.240 42.059 0.097 0.000 1.120 130 L HN 0.984 nan 8.230 nan 0.000 0.474 131 T N -1.666 112.913 114.554 0.042 0.000 2.897 131 T HA -0.116 4.241 4.350 0.012 0.000 0.271 131 T C 1.080 175.799 174.700 0.032 0.000 1.084 131 T CA 0.842 62.962 62.100 0.032 0.000 1.123 131 T CB -0.239 68.643 68.868 0.023 0.000 0.865 131 T HN 0.688 nan 8.240 nan 0.000 0.496 135 A N 0.608 123.446 122.820 0.029 0.000 2.032 135 A HA -0.221 4.106 4.320 0.012 0.000 0.221 135 A C 1.942 179.532 177.584 0.011 0.000 1.165 135 A CA 2.469 54.518 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 0.071 115.778 115.700 0.012 0.000 2.423 136 S HA -0.157 4.320 4.470 0.012 0.000 0.231 136 S C 1.150 175.755 174.600 0.008 0.000 1.014 136 S CA 1.504 59.709 58.200 0.008 0.000 0.965 136 S CB -0.465 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 1.700 122.109 120.400 0.014 0.000 2.201 137 D HA 0.190 4.837 4.640 0.012 0.000 0.209 137 D C 1.773 178.081 176.300 0.012 0.000 0.961 137 D CA 0.537 54.546 54.000 0.016 0.000 0.861 137 D CB -0.297 40.519 40.800 0.027 0.000 0.997 137 D HN 0.287 nan 8.370 nan 0.000 0.486 138 L N 0.527 121.757 121.223 0.011 0.000 2.275 138 L HA -0.074 4.273 4.340 0.012 0.000 0.215 138 L C 2.233 179.083 176.870 -0.032 0.000 1.119 138 L CA 0.261 55.093 54.840 -0.013 0.000 0.790 138 L CB -0.185 41.860 42.059 -0.024 0.000 0.919 138 L HN 0.027 nan 8.230 nan 0.000 0.443 139 V N 0.155 120.058 119.914 -0.018 0.000 2.427 139 V HA -0.251 3.876 4.120 0.012 0.000 0.248 139 V C 1.897 177.981 176.094 -0.018 0.000 1.051 139 V CA 1.870 64.157 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 4.601 4.640 0.012 0.000 0.212 140 D C 0.810 177.103 176.300 -0.011 0.000 0.972 140 D CA 0.836 54.831 54.000 -0.007 0.000 0.887 140 D CB -0.113 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 -0.398 120.814 121.223 -0.019 0.000 2.365 141 L HA 0.506 4.853 4.340 0.012 0.000 0.267 141 L C 1.416 178.263 176.870 -0.039 0.000 1.033 141 L CA -1.191 53.634 54.840 -0.025 0.000 0.802 141 L CB 0.903 42.946 42.059 -0.028 0.000 1.267 141 L HN -0.158 nan 8.230 nan 0.000 0.457 145 L N 2.978 124.172 121.223 -0.048 0.000 2.132 145 L HA 0.507 4.855 4.340 0.012 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 -2.928 112.810 115.700 0.063 0.000 2.588 146 S HA 0.423 4.900 4.470 0.012 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 0.151 0.000 1.087 147 P CA 2.764 65.945 63.100 0.135 0.000 0.952 147 P CB -0.421 31.326 31.700 0.078 0.000 0.758 148 A N -0.438 122.435 122.820 0.089 0.000 1.929 148 A HA -0.348 3.979 4.320 0.012 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 17.211 19.000 0.018 0.000 0.827 148 A HN 0.217 nan 8.150 nan 0.000 0.462 149 D N -1.779 118.721 120.400 0.168 0.000 2.095 149 D HA -0.187 4.460 4.640 0.012 0.000 0.192 149 D C 1.789 178.253 176.300 0.273 0.000 0.990 149 D CA 1.860 55.979 54.000 0.197 0.000 0.836 149 D CB -0.755 40.138 40.800 0.155 0.000 0.979 149 D HN 0.509 nan 8.370 nan 0.000 0.447 150 Y N 1.876 122.247 120.300 0.117 0.000 2.040 150 Y HA -0.316 4.242 4.550 0.013 0.000 0.275 150 Y C 2.360 178.354 175.900 0.156 0.000 1.171 150 Y CA 1.684 59.852 58.100 0.114 0.000 1.123 150 Y CB -0.998 37.514 38.460 0.087 0.000 0.963 150 Y HN -0.001 nan 8.280 nan 0.000 0.493 151 A N -0.075 122.832 122.820 0.145 0.000 1.927 151 A HA -0.346 3.981 4.320 0.012 0.000 0.220 151 A C 2.300 180.026 177.584 0.238 0.000 1.185 151 A CA 2.272 54.388 52.037 0.132 0.000 0.639 151 A CB -1.091 18.082 19.000 0.289 0.000 0.820 151 A HN 0.695 nan 8.150 nan 0.000 0.451 152 E N -0.675 119.775 120.200 0.417 0.000 2.051 152 E HA -0.254 4.104 4.350 0.012 0.000 0.192 152 E C 2.303 178.954 176.600 0.086 0.000 0.991 152 E CA 1.299 57.867 56.400 0.279 0.000 0.799 152 E CB -0.155 29.817 29.700 0.453 0.000 0.748 152 E HN 0.631 nan 8.360 nan 0.000 0.449 153 R N 0.007 120.560 120.500 0.089 0.000 2.080 153 R HA -0.202 4.146 4.340 0.012 0.000 0.236 153 R C 2.326 178.595 176.300 -0.051 0.000 1.137 153 R CA 1.571 57.700 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 0.881 122.005 121.223 -0.166 0.000 1.989 154 L HA -0.161 4.187 4.340 0.012 0.000 0.211 154 L C 2.660 179.427 176.870 -0.172 0.000 1.071 154 L CA 2.231 56.953 54.840 -0.197 0.000 0.749 154 L CB -1.058 40.822 42.059 -0.298 0.000 0.890 154 L HN 0.352 nan 8.230 nan 0.000 0.431 155 A N -0.702 121.986 122.820 -0.220 0.000 1.917 155 A HA -0.234 4.093 4.320 0.012 0.000 0.219 155 A C 2.501 179.792 177.584 -0.488 0.000 1.182 155 A CA 2.185 53.996 52.037 -0.376 0.000 0.633 155 A CB -1.017 17.526 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 -0.034 4.294 4.320 0.012 0.000 0.216 156 A C 2.120 179.601 177.584 -0.173 0.000 1.186 156 A CA 1.742 53.709 52.037 -0.117 0.000 0.620 156 A CB -0.643 18.416 19.000 0.099 0.000 0.822 156 A HN 0.686 nan 8.150 nan 0.000 0.443 157 L N -0.048 121.102 121.223 -0.121 0.000 2.083 157 L HA -0.112 4.235 4.340 0.012 0.000 0.209 157 L C 2.425 179.217 176.870 -0.131 0.000 1.083 157 L CA 2.704 57.486 54.840 -0.097 0.000 0.752 157 L CB -1.017 41.007 42.059 -0.059 0.000 0.899 157 L HN 0.392 nan 8.230 nan 0.000 0.433 158 T N -1.186 113.272 114.554 -0.159 0.000 2.821 158 T HA -0.228 4.130 4.350 0.012 0.000 0.267 158 T C 1.681 176.234 174.700 -0.245 0.000 1.046 158 T CA 1.500 63.526 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 1.571 121.054 119.800 -0.529 0.000 1.975 159 Q HA -0.113 4.234 4.340 0.012 0.000 0.205 159 Q C 2.144 177.916 176.000 -0.380 0.000 0.990 159 Q CA 1.737 57.064 55.803 -0.794 0.000 0.845 159 Q CB -0.176 28.029 28.738 -0.888 0.000 0.913 159 Q HN 0.401 nan 8.270 nan 0.000 0.420 160 K N -0.575 119.674 120.400 -0.251 0.000 2.089 160 K HA -0.194 4.133 4.320 0.012 0.000 0.210 160 K C 2.151 178.682 176.600 -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 0.076 4.543 4.460 0.012 0.000 0.277 161 C C 1.582 176.531 174.990 -0.068 0.000 1.455 161 C CA 0.562 59.538 59.018 -0.071 0.000 1.758 161 C CB -1.269 26.440 27.740 -0.052 0.000 1.745 161 C HN 0.813 nan 8.230 nan 0.000 0.558 162 G N -0.182 108.559 108.800 -0.099 0.000 2.141 162 G HA2 -0.178 3.789 3.960 0.012 0.000 0.231 162 G HA3 -0.178 3.789 3.960 0.012 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 0.519 121.718 121.223 -0.041 0.000 2.464 163 L HA 0.227 4.574 4.340 0.012 0.000 0.264 163 L C 1.336 178.258 176.870 0.086 0.000 1.199 163 L CA 0.226 55.074 54.840 0.014 0.000 0.818 163 L CB 0.283 42.361 42.059 0.032 0.000 1.102 163 L HN 0.044 nan 8.230 nan 0.000 0.473 164 D N 0.778 121.212 120.400 0.056 0.000 2.149 164 D HA 0.061 4.708 4.640 0.012 0.000 0.201 164 D C 0.879 177.260 176.300 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 -1.018 107.773 108.800 -0.014 0.000 2.706 165 G HA2 0.517 4.485 3.960 0.012 0.000 0.307 165 G HA3 0.517 4.485 3.960 0.012 0.000 0.307 165 G C -1.677 172.860 174.900 -0.605 0.000 1.307 165 G CA -0.349 44.439 45.100 -0.519 0.000 0.790 165 G HN 0.015 nan 8.290 nan 0.000 0.503 166 V N -1.379 118.078 119.914 -0.761 0.000 3.159 166 V HA 0.743 4.870 4.120 0.012 0.000 0.308 166 V C -0.921 175.022 176.094 -0.252 0.000 1.190 166 V CA -0.641 61.399 62.300 -0.432 0.000 1.037 166 V CB 2.432 33.967 31.823 -0.480 0.000 1.060 166 V HN 0.650 nan 8.190 nan 0.000 0.437 167 V N 2.514 122.348 119.914 -0.134 0.000 2.448 167 V HA 0.749 4.876 4.120 0.012 0.000 0.295 167 V C -0.241 175.854 176.094 0.001 0.000 1.025 167 V CA -0.171 62.091 62.300 -0.064 0.000 0.859 167 V CB 1.210 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 5.268 4.460 0.012 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 4.987 4.470 0.012 0.000 0.271 169 S C 1.222 175.785 174.600 -0.062 0.000 1.326 169 S CA 0.302 58.484 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 1.956 nan 8.310 nan 0.000 0.527 170 A N 3.181 125.977 122.820 -0.039 0.000 2.172 170 A HA -0.011 4.316 4.320 0.012 0.000 0.216 170 A C 1.722 179.262 177.584 -0.074 0.000 1.154 170 A CA 0.875 52.886 52.037 -0.044 0.000 0.701 170 A CB -0.447 18.542 19.000 -0.018 0.000 0.789 170 A HN 0.918 nan 8.150 nan 0.000 0.465 171 Q N -0.790 118.959 119.800 -0.085 0.000 2.329 171 Q HA 0.011 4.359 4.340 0.012 0.000 0.208 171 Q C 0.153 176.053 176.000 -0.167 0.000 0.934 171 Q CA 0.617 56.364 55.803 -0.095 0.000 0.951 171 Q CB 0.070 28.769 28.738 -0.066 0.000 1.017 171 Q HN 0.760 nan 8.270 nan 0.000 0.490 172 E N -0.963 119.076 120.200 -0.268 0.000 2.665 172 E HA 0.144 4.502 4.350 0.012 0.000 0.225 172 E C 1.130 177.425 176.600 -0.508 0.000 0.922 172 E CA 0.279 56.353 56.400 -0.544 0.000 1.242 172 E CB 0.448 29.580 29.700 -0.947 0.000 1.197 172 E HN 0.239 nan 8.360 nan 0.000 0.581 173 A N 0.883 123.566 122.820 -0.227 0.000 2.234 173 A HA -0.093 4.234 4.320 0.012 0.000 0.216 173 A C 1.851 179.441 177.584 0.010 0.000 1.167 173 A CA 1.227 53.232 52.037 -0.054 0.000 0.698 173 A CB -0.351 18.635 19.000 -0.023 0.000 0.779 173 A HN 0.126 nan 8.150 nan 0.000 0.475 174 V N -1.258 118.636 119.914 -0.034 0.000 2.599 174 V HA 0.009 4.137 4.120 0.012 0.000 0.237 174 V C 2.318 178.438 176.094 0.042 0.000 1.081 174 V CA 1.069 63.374 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 -0.298 120.209 120.500 0.013 0.000 2.127 175 R HA -0.114 4.234 4.340 0.012 0.000 0.238 175 R C 2.217 178.653 176.300 0.226 0.000 1.134 175 R CA 1.780 57.923 56.100 0.073 0.000 0.975 175 R CB -0.243 30.089 30.300 0.054 0.000 0.865 175 R HN 0.537 nan 8.270 nan 0.000 0.447 176 F N 0.139 120.124 119.950 0.059 0.000 2.059 176 F HA -0.141 4.393 4.527 0.012 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 39.002 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 4.045 4.320 0.012 0.000 0.206 177 K C 1.746 178.440 176.600 0.156 0.000 1.045 177 K CA 1.624 58.058 56.287 0.246 0.000 0.930 177 K CB -0.391 32.198 32.500 0.149 0.000 0.726 177 K HN 0.244 nan 8.250 nan 0.000 0.462 178 Q N -0.195 119.666 119.800 0.103 0.000 1.941 178 Q HA -0.063 4.284 4.340 0.012 0.000 0.201 178 Q C 1.706 177.673 176.000 -0.054 0.000 0.982 178 Q CA 2.290 58.107 55.803 0.023 0.000 0.839 178 Q CB -0.578 28.165 28.738 0.009 0.000 0.904 178 Q HN 0.076 nan 8.270 nan 0.000 0.427 179 V N 0.261 120.055 119.914 -0.200 0.000 2.867 179 V HA -0.111 4.016 4.120 0.012 0.000 0.260 179 V C 1.128 176.871 176.094 -0.586 0.000 1.099 179 V CA 1.442 63.458 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 -0.312 119.689 119.950 0.086 0.000 2.746 180 F HA 0.612 5.146 4.527 0.013 0.000 0.313 180 F C 1.372 177.230 175.800 0.097 0.000 1.095 180 F CA -0.001 58.044 58.000 0.075 0.000 1.224 180 F CB -0.114 39.016 39.000 0.216 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 3.773 3.960 0.012 0.000 0.686 181 G HA3 -0.194 3.773 3.960 0.012 0.000 0.686 181 G C 0.273 175.280 174.900 0.177 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 4.295 4.340 0.012 0.000 0.211 182 Q C 2.296 178.362 176.000 0.111 0.000 0.978 182 Q CA 1.745 57.607 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 0.135 120.416 120.200 0.134 0.000 2.016 183 E HA -0.037 4.320 4.350 0.012 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 3.244 123.219 119.950 0.041 0.000 2.506 184 F HA -0.050 4.483 4.527 0.011 0.000 0.353 184 F C 0.547 176.363 175.800 0.027 0.000 1.194 184 F CA -0.334 57.669 58.000 0.005 0.000 1.048 184 F CB 0.071 39.069 39.000 -0.003 0.000 1.160 184 F HN -0.271 nan 8.300 nan 0.000 0.598 185 K N 6.708 127.076 120.400 -0.052 0.000 2.436 185 K HA 0.227 4.554 4.320 0.012 0.000 0.275 185 K C -0.570 175.871 176.600 -0.266 0.000 0.999 185 K CA -0.005 56.224 56.287 -0.096 0.000 0.980 185 K CB 0.937 33.423 32.500 -0.022 0.000 0.919 185 K HN 0.612 nan 8.250 nan 0.000 0.484 186 L N 2.660 123.824 121.223 -0.097 0.000 2.362 186 L HA 0.438 4.786 4.340 0.012 0.000 0.275 186 L C -0.754 176.123 176.870 0.012 0.000 0.998 186 L CA -1.158 53.629 54.840 -0.088 0.000 0.820 186 L CB 1.977 44.035 42.059 -0.002 0.000 1.270 186 L HN 0.280 nan 8.230 nan 0.000 0.415 187 V N 1.505 121.405 119.914 -0.025 0.000 2.407 187 V HA 0.435 4.562 4.120 0.012 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 4.438 119.027 114.554 0.059 0.000 2.786 188 T HA 0.754 5.111 4.350 0.012 0.000 0.283 188 T C -2.837 171.897 174.700 0.058 0.000 0.992 188 T CA -1.948 60.179 62.100 0.044 0.000 0.954 188 T CB 2.424 71.308 68.868 0.026 0.000 0.934 188 T HN 0.398 nan 8.240 nan 0.000 0.440 189 P HA 0.674 nan 4.420 nan 0.000 0.328 189 P C 0.505 177.825 177.300 0.033 0.000 1.288 189 P CA -0.297 62.835 63.100 0.053 0.000 0.786 189 P CB 0.398 32.132 31.700 0.056 0.000 1.388 190 G N -0.391 108.425 108.800 0.027 0.000 2.324 190 G HA2 -0.161 3.806 3.960 0.012 0.000 0.292 190 G HA3 -0.161 3.806 3.960 0.012 0.000 0.292 190 G C -0.461 174.449 174.900 0.016 0.000 1.079 190 G CA -0.395 44.715 45.100 0.018 0.000 1.026 190 G HN 0.344 nan 8.290 nan 0.000 0.506 191 I N 1.247 121.829 120.570 0.021 0.000 2.371 191 I HA 0.371 4.548 4.170 0.012 0.000 0.282 191 I C 0.294 176.421 176.117 0.017 0.000 1.031 191 I CA -0.671 60.641 61.300 0.021 0.000 1.180 191 I CB 1.002 39.020 38.000 0.031 0.000 1.336 191 I HN 0.107 nan 8.210 nan 0.000 0.467 192 R N 7.706 128.214 120.500 0.012 0.000 2.246 192 R HA 0.390 4.737 4.340 0.012 0.000 0.332 192 R C -2.479 173.827 176.300 0.010 0.000 0.974 192 R CA -1.740 54.366 56.100 0.009 0.000 0.837 192 R CB 1.631 31.934 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 0.473 32.183 31.700 0.018 0.000 1.332 194 Q N 2.202 122.006 119.800 0.007 0.000 3.174 194 Q HA -0.221 4.126 4.340 0.012 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 -1.760 26.981 28.738 0.005 0.000 0.810 194 Q HN 0.783 nan 8.270 nan 0.000 0.397 195 G N 1.683 110.485 108.800 0.004 0.000 2.273 195 G HA2 -0.292 3.676 3.960 0.012 0.000 0.280 195 G HA3 -0.292 3.676 3.960 0.012 0.000 0.280 195 G C -0.088 174.814 174.900 0.003 0.000 1.047 195 G CA 0.240 45.342 45.100 0.003 0.000 0.869 195 G HN 1.119 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 5.013 4.470 0.012 0.000 0.303 196 S C 0.019 174.619 174.600 -0.001 0.000 1.110 196 S CA -0.511 57.690 58.200 0.002 0.000 1.034 196 S CB 1.390 64.593 63.200 0.004 0.000 1.010 196 S HN 0.459 nan 8.310 nan 0.000 0.482 197 E N 2.838 123.036 120.200 -0.004 0.000 2.465 197 E HA 0.310 4.667 4.350 0.012 0.000 0.260 197 E C 0.775 177.371 176.600 -0.006 0.000 0.980 197 E CA 0.550 56.947 56.400 -0.006 0.000 0.927 197 E CB 0.872 30.566 29.700 -0.010 0.000 0.934 197 E HN 0.649 nan 8.360 nan 0.000 0.459 198 A N 3.981 126.798 122.820 -0.004 0.000 1.850 198 A HA 0.386 4.713 4.320 0.012 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 -1.072 17.928 19.000 -0.001 0.000 0.860 198 A HN 1.044 nan 8.150 nan 0.000 0.448 199 G N 0.245 109.041 108.800 -0.006 0.000 2.509 199 G HA2 -0.324 3.643 3.960 0.012 0.000 0.256 199 G HA3 -0.324 3.643 3.960 0.012 0.000 0.256 199 G C 0.379 175.277 174.900 -0.003 0.000 1.152 199 G CA 0.781 45.877 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 4.740 4.640 0.012 0.000 0.221 200 D C 1.183 177.488 176.300 0.007 0.000 0.986 200 D CA 1.057 55.059 54.000 0.002 0.000 0.899 200 D CB -0.094 40.708 40.800 0.003 0.000 0.902 200 D HN 0.507 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 4.511 4.340 0.012 0.000 0.262 201 Q C 0.722 176.727 176.000 0.009 0.000 1.003 201 Q CA 0.209 56.016 55.803 0.008 0.000 0.888 201 Q CB 0.918 29.659 28.738 0.005 0.000 1.260 201 Q HN -0.070 nan 8.270 nan 0.000 0.435 202 R N 1.714 122.221 120.500 0.011 0.000 4.019 202 R HA 0.253 4.600 4.340 0.012 0.000 0.140 202 R C -0.114 176.191 176.300 0.008 0.000 1.486 202 R CA 0.127 56.233 56.100 0.011 0.000 1.119 202 R CB -0.266 30.043 30.300 0.015 0.000 1.357 202 R HN 0.503 nan 8.270 nan 0.000 0.449 203 R N 2.251 122.756 120.500 0.009 0.000 3.491 203 R HA 0.190 4.537 4.340 0.012 0.000 0.186 203 R C 0.211 176.510 176.300 -0.001 0.000 1.737 203 R CA 0.247 56.348 56.100 0.002 0.000 1.218 203 R CB -0.866 29.434 30.300 -0.000 0.000 1.301 203 R HN 0.205 nan 8.270 nan 0.000 0.703 207 P HA -0.195 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 4.109 4.350 0.012 0.000 0.205 208 E C 2.057 178.657 176.600 0.000 0.000 1.020 208 E CA 1.566 57.968 56.400 0.003 0.000 0.856 208 E CB -1.434 28.268 29.700 0.003 0.000 0.788 208 E HN 0.525 nan 8.360 nan 0.000 0.477 209 Q N 0.850 120.650 119.800 -0.000 0.000 2.325 209 Q HA -0.119 4.229 4.340 0.012 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 1.869 124.688 122.820 -0.002 0.000 1.840 210 A HA -0.114 4.213 4.320 0.012 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 0.558 121.778 121.223 -0.004 0.000 2.263 211 L HA -0.140 4.207 4.340 0.012 0.000 0.216 211 L C 2.227 179.090 176.870 -0.010 0.000 1.111 211 L CA 2.431 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 0.086 115.781 115.700 -0.007 0.000 2.345 212 S HA -0.091 4.386 4.470 0.012 0.000 0.220 212 S C 2.092 176.689 174.600 -0.006 0.000 1.031 212 S CA 1.107 59.304 58.200 -0.006 0.000 0.996 212 S CB -0.745 62.452 63.200 -0.006 0.000 0.882 212 S HN 0.685 nan 8.310 nan 0.000 0.445 213 A N 0.483 123.299 122.820 -0.007 0.000 2.076 213 A HA 0.278 4.605 4.320 0.012 0.000 0.220 213 A C 1.807 179.393 177.584 0.004 0.000 1.160 213 A CA 1.583 53.616 52.037 -0.006 0.000 0.653 213 A CB -0.922 18.068 19.000 -0.017 0.000 0.801 213 A HN 1.125 nan 8.150 nan 0.000 0.455 214 G N -1.846 106.955 108.800 0.001 0.000 2.154 214 G HA2 -0.021 3.947 3.960 0.012 0.000 0.186 214 G HA3 -0.021 3.947 3.960 0.012 0.000 0.186 214 G C 0.398 175.299 174.900 0.002 0.000 1.000 214 G CA 0.321 45.424 45.100 0.004 0.000 0.664 214 G HN 1.812 nan 8.290 nan 0.000 0.513 215 V N -0.757 119.156 119.914 -0.001 0.000 2.720 215 V HA 0.386 4.514 4.120 0.012 0.000 0.307 215 V C 1.231 177.305 176.094 -0.033 0.000 1.071 215 V CA 1.470 63.772 62.300 0.003 0.000 1.199 215 V CB 0.761 32.592 31.823 0.012 0.000 0.900 215 V HN 0.207 nan 8.190 nan 0.000 0.494 216 D N 2.877 123.259 120.400 -0.030 0.000 2.123 216 D HA 0.142 4.789 4.640 0.012 0.000 0.200 216 D C -0.127 175.932 176.300 -0.403 0.000 0.976 216 D CA 2.006 55.898 54.000 -0.180 0.000 0.831 216 D CB -0.038 40.746 40.800 -0.027 0.000 0.974 216 D HN 0.773 nan 8.370 nan 0.000 0.469 220 I N 3.767 124.383 120.570 0.077 0.000 2.339 220 I HA 0.731 4.908 4.170 0.012 0.000 0.290 220 I C 1.116 177.251 176.117 0.029 0.000 0.994 220 I CA 0.741 62.072 61.300 0.051 0.000 1.191 220 I CB 1.700 39.735 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 4.060 3.960 0.012 0.000 0.212 221 G HA3 0.093 4.060 3.960 0.012 0.000 0.212 221 G C 1.321 176.185 174.900 -0.060 0.000 1.934 221 G CA -0.075 45.010 45.100 -0.026 0.000 0.861 221 G HN 0.473 nan 8.290 nan 0.000 0.629 222 R N 0.962 121.426 120.500 -0.061 0.000 2.081 222 R HA -0.031 4.317 4.340 0.012 0.000 0.235 222 R C -0.017 176.255 176.300 -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 1.406 64.507 63.100 0.002 0.000 0.880 223 P CB 0.095 31.803 31.700 0.013 0.000 0.790 224 V N -1.314 118.611 119.914 0.018 0.000 2.599 224 V HA -0.106 4.021 4.120 0.012 0.000 0.245 224 V C 2.321 178.438 176.094 0.038 0.000 1.046 224 V CA 2.288 64.626 62.300 0.064 0.000 1.065 224 V CB -1.465 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 -2.674 111.834 114.554 -0.078 0.000 3.054 225 T HA -0.022 4.335 4.350 0.012 0.000 0.259 225 T C 1.296 175.921 174.700 -0.126 0.000 1.092 225 T CA 0.468 62.472 62.100 -0.160 0.000 1.121 225 T CB -0.045 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 4.662 4.340 0.012 0.000 0.289 226 Q C -0.448 175.539 176.000 -0.021 0.000 0.893 226 Q CA -0.433 55.329 55.803 -0.069 0.000 1.057 226 Q CB 0.456 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 4.829 4.470 0.012 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 2.718 122.655 119.914 0.039 0.000 2.843 228 V HA 0.132 4.259 4.120 0.012 0.000 0.305 228 V C 0.446 176.576 176.094 0.060 0.000 1.120 228 V CA 1.339 63.666 62.300 0.046 0.000 1.254 228 V CB -0.232 31.611 31.823 0.033 0.000 0.901 228 V HN 1.283 nan 8.190 nan 0.000 0.503 229 D N 5.653 126.095 120.400 0.069 0.000 3.142 229 D HA -0.130 4.517 4.640 0.012 0.000 0.221 229 D C -1.337 175.020 176.300 0.096 0.000 1.193 229 D CA 0.845 54.888 54.000 0.072 0.000 0.900 229 D CB 0.102 40.929 40.800 0.045 0.000 0.886 229 D HN 0.603 nan 8.370 nan 0.000 0.399 230 P HA -0.140 nan 4.420 nan 0.000 0.216 230 P C 1.429 178.853 177.300 0.206 0.000 1.153 230 P CA 1.626 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 4.033 4.320 0.012 0.000 0.220 231 A C 2.513 180.100 177.584 0.005 0.000 1.185 231 A CA 2.560 54.557 52.037 -0.066 0.000 0.639 231 A CB -1.676 17.251 19.000 -0.122 0.000 0.820 231 A HN 0.174 nan 8.150 nan 0.000 0.451 232 Q N -0.590 119.228 119.800 0.030 0.000 1.993 232 Q HA -0.122 4.225 4.340 0.012 0.000 0.202 232 Q C 2.117 178.145 176.000 0.047 0.000 0.984 232 Q CA 2.666 58.487 55.803 0.030 0.000 0.837 232 Q CB -0.977 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 -0.160 4.197 4.350 0.012 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 68.678 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 4.319 4.340 0.012 0.000 0.205 234 L C 2.569 179.477 176.870 0.062 0.000 1.073 234 L CA 1.820 56.724 54.840 0.106 0.000 0.744 234 L CB -0.690 41.448 42.059 0.132 0.000 0.898 234 L HN 0.200 nan 8.230 nan 0.000 0.435 235 K N -0.177 120.247 120.400 0.039 0.000 2.074 235 K HA -0.233 4.094 4.320 0.012 0.000 0.209 235 K C 1.891 178.506 176.600 0.024 0.000 1.048 235 K CA 1.583 57.883 56.287 0.022 0.000 0.926 235 K CB -0.018 32.487 32.500 0.010 0.000 0.713 235 K HN 0.428 nan 8.250 nan 0.000 0.444 236 A N 1.925 124.762 122.820 0.029 0.000 1.829 236 A HA -0.191 4.137 4.320 0.012 0.000 0.216 236 A C 2.102 179.703 177.584 0.027 0.000 1.207 236 A CA 1.951 54.003 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 -0.342 3.836 4.170 0.012 0.000 0.252 237 I C 2.228 178.363 176.117 0.030 0.000 1.119 237 I CA 1.346 62.667 61.300 0.036 0.000 1.384 237 I CB -0.801 37.228 38.000 0.049 0.000 1.062 237 I HN 0.408 nan 8.210 nan 0.000 0.426 238 N N 1.346 120.064 118.700 0.031 0.000 2.047 238 N HA -0.124 4.623 4.740 0.012 0.000 0.193 238 N C 2.054 177.571 175.510 0.012 0.000 1.055 238 N CA 1.775 54.839 53.050 0.022 0.000 0.847 238 N CB -0.431 38.068 38.487 0.020 0.000 1.038 238 N HN 0.340 nan 8.380 nan 0.000 0.427 239 A N 1.226 124.053 122.820 0.011 0.000 1.903 239 A HA -0.205 4.122 4.320 0.012 0.000 0.219 239 A C 2.456 180.044 177.584 0.006 0.000 1.191 239 A CA 2.436 54.477 52.037 0.006 0.000 0.638 239 A CB -1.048 17.956 19.000 0.006 0.000 0.823 239 A HN 0.382 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 -0.161 4.316 4.470 0.012 0.000 0.237 240 S C 1.035 175.639 174.600 0.007 0.000 1.044 240 S CA 1.457 59.663 58.200 0.009 0.000 1.024 240 S CB -0.493 62.716 63.200 0.014 0.000 0.829 240 S HN 0.485 nan 8.310 nan 0.000 0.475 241 L N 1.552 122.779 121.223 0.007 0.000 3.035 241 L HA 0.313 4.660 4.340 0.012 0.000 0.232 241 L C 0.334 177.202 176.870 -0.003 0.000 1.341 241 L CA -0.096 54.745 54.840 0.002 0.000 1.177 241 L CB -0.412 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 4.347 4.340 0.012 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