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_C DATA FIRST_RESID 12 DATA SEQUENCE VTNSPVVVAL DYHNRDDALA FVDKIDPRDC RLKVGKEXFT LFGPQFVREL DATA SEQUENCE QQRGFDIFLD LKFHDIPNTA AHAVAAAADL GVWXVNVHAS GGARXXTAAR DATA SEQUENCE EALVPFGKDA PLLIAVTVLT SXEASDLVDL GXTLSPADYA ERLAALTQKC DATA SEQUENCE GLDGVVCSAQ EAVRFKQVFG QEFKLVTPGI RPQGSEAGDQ RRIXTPEQAL DATA SEQUENCE SAGVDYXVIG RPVTQSVDPA QTLKAINASL Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.037 176.094 -0.095 0.000 1.182 12 V CA 0.000 62.248 62.300 -0.086 0.000 1.235 12 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 13 T N 2.153 116.648 114.554 -0.098 0.000 2.919 13 T HA 0.586 4.937 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 -0.161 61.891 62.100 -0.081 0.000 0.994 13 T CB 2.100 70.918 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 0.148 4.888 4.740 0.000 0.000 0.211 14 N C 0.427 175.915 175.510 -0.036 0.000 1.147 14 N CA -0.026 53.004 53.050 -0.035 0.000 0.866 14 N CB 0.781 39.249 38.487 -0.031 0.000 1.206 14 N HN 0.636 nan 8.380 nan 0.000 0.478 15 S N 2.996 118.684 115.700 -0.021 0.000 2.549 15 S HA 0.116 4.586 4.470 0.000 0.000 0.286 15 S C -1.697 172.900 174.600 -0.005 0.000 1.314 15 S CA -0.808 57.388 58.200 -0.008 0.000 1.062 15 S CB 0.909 64.120 63.200 0.018 0.000 0.865 15 S HN 0.102 nan 8.310 nan 0.000 0.498 16 P HA 0.130 nan 4.420 nan 0.000 0.255 16 P C -0.485 176.879 177.300 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 31.576 31.700 -0.108 0.000 1.356 17 V N 1.063 121.039 119.914 0.103 0.000 2.407 17 V HA 0.209 4.329 4.120 0.000 0.000 0.278 17 V C 0.339 176.519 176.094 0.143 0.000 1.037 17 V CA -0.517 61.857 62.300 0.124 0.000 0.900 17 V CB 2.036 33.917 31.823 0.097 0.000 0.983 17 V HN -0.169 nan 8.190 nan 0.000 0.459 18 V N 5.661 125.672 119.914 0.162 0.000 2.444 18 V HA 0.407 4.527 4.120 0.000 0.000 0.294 18 V C -0.182 176.001 176.094 0.149 0.000 1.022 18 V CA -0.688 61.710 62.300 0.162 0.000 0.850 18 V CB 1.842 33.795 31.823 0.217 0.000 0.992 18 V HN 0.578 nan 8.190 nan 0.000 0.426 19 V N 3.990 123.984 119.914 0.134 0.000 2.432 19 V HA 0.548 4.668 4.120 0.000 0.000 0.275 19 V C 0.849 176.979 176.094 0.060 0.000 1.043 19 V CA -0.418 61.938 62.300 0.093 0.000 0.925 19 V CB 1.568 33.453 31.823 0.104 0.000 0.985 19 V HN 1.001 nan 8.190 nan 0.000 0.466 20 A N 6.623 129.466 122.820 0.039 0.000 2.444 20 A HA 0.438 4.758 4.320 0.000 0.000 0.287 20 A C 0.155 177.752 177.584 0.022 0.000 1.195 20 A CA -0.213 51.841 52.037 0.029 0.000 0.858 20 A CB -0.448 18.561 19.000 0.015 0.000 1.117 20 A HN 0.860 nan 8.150 nan 0.000 0.521 21 L N 3.403 124.668 121.223 0.069 0.000 2.395 21 L HA 0.139 4.479 4.340 0.000 0.000 0.268 21 L C -0.498 176.517 176.870 0.242 0.000 1.223 21 L CA -0.221 54.724 54.840 0.176 0.000 1.093 21 L CB -0.183 41.965 42.059 0.148 0.000 1.349 21 L HN 0.548 nan 8.230 nan 0.000 0.427 22 D N 1.450 121.951 120.400 0.169 0.000 3.133 22 D HA 0.178 4.818 4.640 0.000 0.000 0.288 22 D C -0.352 176.000 176.300 0.086 0.000 1.346 22 D CA -0.092 53.970 54.000 0.103 0.000 0.934 22 D CB 0.012 40.816 40.800 0.007 0.000 1.042 22 D HN 0.118 nan 8.370 nan 0.000 0.506 23 Y N -0.464 119.844 120.300 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 -0.583 57.539 58.100 0.036 0.000 1.215 23 Y CB 0.820 39.272 38.460 -0.012 0.000 1.221 23 Y HN 0.141 nan 8.280 nan 0.000 0.486 24 H N 0.574 119.739 119.070 0.158 0.000 2.517 24 H HA 0.198 4.754 4.556 0.000 0.000 0.282 24 H C -0.679 174.761 175.328 0.188 0.000 1.023 24 H CA -0.080 56.047 56.048 0.132 0.000 1.169 24 H CB 0.031 29.827 29.762 0.057 0.000 1.454 24 H HN 0.605 nan 8.280 nan 0.000 0.556 25 N N -0.575 118.264 118.700 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 52.491 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 1.806 121.994 120.500 -0.519 0.000 2.073 26 R HA -0.098 4.242 4.340 0.000 0.000 0.234 26 R C 0.299 176.387 176.300 -0.354 0.000 1.134 26 R CA 1.806 57.423 56.100 -0.805 0.000 0.952 26 R CB -0.033 29.645 30.300 -1.037 0.000 0.850 26 R HN 0.688 nan 8.270 nan 0.000 0.433 27 D N 0.408 120.685 120.400 -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 1.112 55.050 54.000 -0.103 0.000 0.826 27 D CB -0.523 40.246 40.800 -0.053 0.000 0.971 27 D HN 0.223 nan 8.370 nan 0.000 0.453 28 D N 0.597 120.981 120.400 -0.027 0.000 2.157 28 D HA -0.204 4.436 4.640 0.000 0.000 0.191 28 D C 1.926 178.160 176.300 -0.111 0.000 1.004 28 D CA 1.704 55.748 54.000 0.074 0.000 0.854 28 D CB -0.067 40.877 40.800 0.240 0.000 0.936 28 D HN 0.151 nan 8.370 nan 0.000 0.446 29 A N 0.439 122.986 122.820 -0.455 0.000 1.854 29 A HA -0.067 4.253 4.320 0.000 0.000 0.214 29 A C 2.590 179.957 177.584 -0.361 0.000 1.192 29 A CA 0.754 52.189 52.037 -1.003 0.000 0.611 29 A CB -0.861 17.641 19.000 -0.829 0.000 0.832 29 A HN 0.306 nan 8.150 nan 0.000 0.442 30 L N -0.560 120.567 121.223 -0.160 0.000 2.187 30 L HA -0.248 4.092 4.340 0.000 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 -0.551 41.490 42.059 -0.030 0.000 0.904 30 L HN 0.512 nan 8.230 nan 0.000 0.437 31 A N 0.457 123.260 122.820 -0.029 0.000 1.834 31 A HA -0.312 4.009 4.320 0.000 0.000 0.216 31 A C 2.131 179.743 177.584 0.047 0.000 1.203 31 A CA 1.852 53.900 52.037 0.019 0.000 0.621 31 A CB -1.106 17.927 19.000 0.054 0.000 0.841 31 A HN 0.401 nan 8.150 nan 0.000 0.446 32 F N 1.070 120.981 119.950 -0.064 0.000 2.085 32 F HA -0.272 4.255 4.527 0.000 0.000 0.299 32 F C 2.179 177.951 175.800 -0.048 0.000 1.096 32 F CA 2.458 60.444 58.000 -0.024 0.000 1.227 32 F CB -0.483 38.523 39.000 0.009 0.000 0.983 32 F HN 0.047 nan 8.300 nan 0.000 0.482 33 V N 0.819 120.790 119.914 0.095 0.000 2.282 33 V HA -0.367 3.753 4.120 0.000 0.000 0.249 33 V C 2.130 178.178 176.094 -0.076 0.000 1.057 33 V CA 2.318 64.580 62.300 -0.063 0.000 1.032 33 V CB -0.915 30.828 31.823 -0.133 0.000 0.645 33 V HN 0.367 nan 8.190 nan 0.000 0.447 34 D N 0.017 120.390 120.400 -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 1.179 55.168 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 0.321 120.642 120.400 -0.131 0.000 2.147 35 K HA -0.026 4.294 4.320 0.000 0.000 0.205 35 K C 1.613 178.108 176.600 -0.176 0.000 1.049 35 K CA 0.537 56.728 56.287 -0.159 0.000 0.936 35 K CB 0.105 32.478 32.500 -0.213 0.000 0.722 35 K HN 0.348 nan 8.250 nan 0.000 0.446 36 I N -2.674 117.767 120.570 -0.216 0.000 3.660 36 I HA 0.343 4.513 4.170 0.000 0.000 0.285 36 I C -0.510 175.642 176.117 0.060 0.000 1.266 36 I CA -0.941 60.294 61.300 -0.108 0.000 0.987 36 I CB 1.242 39.140 38.000 -0.170 0.000 1.417 36 I HN -0.187 nan 8.210 nan 0.000 0.590 37 D N 0.225 120.660 120.400 0.058 0.000 2.837 37 D HA 0.309 4.949 4.640 0.000 0.000 0.220 37 D C -2.452 173.667 176.300 -0.302 0.000 1.236 37 D CA -1.535 52.388 54.000 -0.129 0.000 0.838 37 D CB 2.715 43.436 40.800 -0.131 0.000 1.647 37 D HN 0.182 nan 8.370 nan 0.000 0.486 38 P HA -0.282 nan 4.420 nan 0.000 0.222 38 P C 1.395 178.536 177.300 -0.265 0.000 1.147 38 P CA 1.755 64.406 63.100 -0.747 0.000 0.958 38 P CB -0.016 31.252 31.700 -0.720 0.000 0.788 39 R N -0.047 120.323 120.500 -0.217 0.000 2.174 39 R HA -0.239 4.101 4.340 0.000 0.000 0.253 39 R C 1.354 177.614 176.300 -0.066 0.000 1.165 39 R CA 2.322 58.350 56.100 -0.121 0.000 0.984 39 R CB -1.040 29.197 30.300 -0.106 0.000 0.873 39 R HN 0.265 nan 8.270 nan 0.000 0.456 40 D N -0.261 120.113 120.400 -0.043 0.000 2.137 40 D HA -0.028 4.612 4.640 0.000 0.000 0.202 40 D C 1.209 177.541 176.300 0.052 0.000 0.970 40 D CA 1.321 55.328 54.000 0.011 0.000 0.837 40 D CB 0.079 40.897 40.800 0.030 0.000 0.981 40 D HN 0.469 nan 8.370 nan 0.000 0.475 41 C N -1.525 117.830 119.300 0.091 0.000 3.211 41 C HA 0.609 5.069 4.460 0.000 0.000 0.350 41 C C -1.101 173.979 174.990 0.151 0.000 1.413 41 C CA -1.345 57.742 59.018 0.115 0.000 1.203 41 C CB 1.844 29.680 27.740 0.161 0.000 1.506 41 C HN -0.022 nan 8.230 nan 0.000 0.448 42 R N 0.350 120.904 120.500 0.090 0.000 2.732 42 R HA 0.833 5.173 4.340 0.000 0.000 0.278 42 R C -1.126 175.233 176.300 0.099 0.000 0.976 42 R CA -0.611 55.510 56.100 0.035 0.000 0.963 42 R CB 1.454 31.609 30.300 -0.242 0.000 1.150 42 R HN 0.671 nan 8.270 nan 0.000 0.478 43 L N 1.542 122.811 121.223 0.077 0.000 2.334 43 L HA 0.480 4.821 4.340 0.000 0.000 0.275 43 L C -0.003 176.944 176.870 0.128 0.000 1.036 43 L CA -0.613 54.254 54.840 0.044 0.000 0.807 43 L CB 1.373 43.358 42.059 -0.123 0.000 1.231 43 L HN 0.419 nan 8.230 nan 0.000 0.438 44 K N 2.627 123.100 120.400 0.122 0.000 2.507 44 K HA 0.481 4.801 4.320 0.000 0.000 0.253 44 K C -1.483 175.129 176.600 0.019 0.000 0.969 44 K CA -0.501 55.852 56.287 0.108 0.000 0.908 44 K CB 1.577 34.166 32.500 0.149 0.000 1.127 44 K HN 0.377 nan 8.250 nan 0.000 0.437 45 V N 3.249 123.176 119.914 0.022 0.000 2.546 45 V HA 0.548 4.668 4.120 0.000 0.000 0.284 45 V C 0.830 176.897 176.094 -0.045 0.000 1.050 45 V CA -0.129 62.230 62.300 0.098 0.000 0.981 45 V CB 1.291 33.267 31.823 0.254 0.000 0.990 45 V HN 0.962 nan 8.190 nan 0.000 0.474 46 G N 2.686 111.490 108.800 0.007 0.000 3.222 46 G HA2 0.425 4.385 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 0.281 175.189 174.900 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 -0.092 120.292 120.400 -0.025 0.000 2.015 47 K HA -0.129 4.191 4.320 0.000 0.000 0.216 47 K C 1.475 178.113 176.600 0.065 0.000 1.052 47 K CA 1.693 57.998 56.287 0.030 0.000 0.937 47 K CB -0.205 32.303 32.500 0.014 0.000 0.719 47 K HN 0.618 nan 8.250 nan 0.000 0.446 51 T N 2.447 117.030 114.554 0.050 0.000 2.977 51 T HA -0.039 4.311 4.350 0.000 0.000 0.271 51 T C 1.722 176.245 174.700 -0.296 0.000 1.105 51 T CA 1.739 63.799 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 -1.427 119.477 121.223 -0.530 0.000 2.316 52 L HA 0.302 4.642 4.340 0.000 0.000 0.207 52 L C 1.117 177.179 176.870 -1.345 0.000 1.070 52 L CA 0.785 54.985 54.840 -1.068 0.000 0.820 52 L CB 0.147 41.250 42.059 -1.593 0.000 0.992 52 L HN 0.234 nan 8.230 nan 0.000 0.466 53 F N -0.572 119.211 119.950 -0.277 0.000 2.729 53 F HA 0.458 4.985 4.527 0.000 0.000 0.315 53 F C 1.414 177.033 175.800 -0.301 0.000 1.102 53 F CA -0.063 57.782 58.000 -0.258 0.000 1.204 53 F CB 0.023 38.839 39.000 -0.307 0.000 1.052 53 F HN 0.046 nan 8.300 nan 0.000 0.551 54 G N 2.646 111.138 108.800 -0.513 0.000 2.682 54 G HA2 -0.282 3.678 3.960 0.000 0.000 0.256 54 G HA3 -0.282 3.678 3.960 0.000 0.000 0.256 54 G C -1.558 172.813 174.900 -0.881 0.000 1.333 54 G CA -0.119 44.439 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 31.959 31.700 0.213 0.000 0.807 56 Q N 0.127 119.933 119.800 0.010 0.000 2.061 56 Q HA -0.177 4.163 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 1.612 57.451 55.803 0.061 0.000 0.846 56 Q CB -1.505 27.267 28.738 0.057 0.000 0.902 56 Q HN 0.166 nan 8.270 nan 0.000 0.421 57 F N -0.528 119.414 119.950 -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 0.942 58.938 58.000 -0.007 0.000 1.360 57 F CB -0.124 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 0.871 120.818 119.914 0.054 0.000 2.515 58 V HA -0.230 3.890 4.120 0.000 0.000 0.250 58 V C 2.439 178.505 176.094 -0.047 0.000 1.058 58 V CA 1.831 64.130 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 -0.068 120.427 120.500 -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 -0.271 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 0.976 121.113 120.200 -0.107 0.000 2.051 60 E HA -0.169 4.181 4.350 0.000 0.000 0.192 60 E C 2.098 178.592 176.600 -0.177 0.000 0.991 60 E CA 1.121 57.440 56.400 -0.136 0.000 0.799 60 E CB -0.135 29.466 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 -0.271 0.000 0.759 61 L CB -0.382 41.422 42.059 -0.426 0.000 0.903 61 L HN 0.161 nan 8.230 nan 0.000 0.435 62 Q N -0.698 119.089 119.800 -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 56.561 55.803 0.046 0.000 0.857 62 Q CB 0.074 28.837 28.738 0.042 0.000 0.929 62 Q HN 0.308 nan 8.270 nan 0.000 0.453 63 Q N 0.873 120.684 119.800 0.017 0.000 2.170 63 Q HA -0.097 4.243 4.340 0.000 0.000 0.203 63 Q C 1.206 177.223 176.000 0.029 0.000 0.976 63 Q CA 1.389 57.202 55.803 0.015 0.000 0.858 63 Q CB 0.178 28.916 28.738 0.000 0.000 0.907 63 Q HN 0.179 nan 8.270 nan 0.000 0.433 64 R N -1.641 118.899 120.500 0.068 0.000 2.313 64 R HA 0.163 4.503 4.340 0.000 0.000 0.199 64 R C 0.971 177.313 176.300 0.069 0.000 0.958 64 R CA 0.598 56.765 56.100 0.112 0.000 1.047 64 R CB 0.274 30.717 30.300 0.239 0.000 0.955 64 R HN 0.400 nan 8.270 nan 0.000 0.481 65 G N 0.475 109.306 108.800 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 -0.324 44.744 45.100 -0.055 0.000 0.627 65 G HN 0.187 nan 8.290 nan 0.000 0.522 66 F N 1.736 121.646 119.950 -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 -0.310 57.640 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 1.759 122.194 120.400 0.059 0.000 2.280 67 D HA 0.312 4.952 4.640 0.000 0.000 0.243 67 D C -0.189 176.148 176.300 0.062 0.000 1.129 67 D CA -0.075 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 4.489 4.170 0.000 0.000 0.301 68 I C -0.153 176.228 176.117 0.439 0.000 0.984 68 I CA -0.917 60.529 61.300 0.243 0.000 1.204 68 I CB 0.807 38.901 38.000 0.157 0.000 1.362 68 I HN 0.213 nan 8.210 nan 0.000 0.471 69 F N 7.281 127.351 119.950 0.201 0.000 2.366 69 F HA 0.426 4.953 4.527 0.000 0.000 0.366 69 F C -0.877 174.934 175.800 0.019 0.000 1.096 69 F CA -1.786 56.305 58.000 0.151 0.000 1.060 69 F CB 0.912 40.021 39.000 0.181 0.000 1.282 69 F HN 0.252 nan 8.300 nan 0.000 0.450 70 L N 6.243 127.504 121.223 0.063 0.000 2.407 70 L HA 0.240 4.580 4.340 0.000 0.000 0.282 70 L C -0.499 176.029 176.870 -0.570 0.000 1.110 70 L CA 0.352 55.049 54.840 -0.238 0.000 0.863 70 L CB -0.053 41.895 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 -0.772 0.000 2.493 71 D HA 0.226 4.866 4.640 0.000 0.000 0.235 71 D C 0.352 176.327 176.300 -0.542 0.000 1.117 71 D CA -0.037 53.440 54.000 -0.871 0.000 0.930 71 D CB 0.226 40.401 40.800 -1.041 0.000 1.010 71 D HN 0.637 nan 8.370 nan 0.000 0.514 72 L N 2.147 123.007 121.223 -0.605 0.000 2.766 72 L HA 0.243 4.583 4.340 0.000 0.000 0.242 72 L C 0.629 177.258 176.870 -0.402 0.000 1.136 72 L CA -0.441 54.091 54.840 -0.512 0.000 0.933 72 L CB -0.048 41.608 42.059 -0.672 0.000 1.241 72 L HN 0.289 nan 8.230 nan 0.000 0.522 73 K N 1.462 121.598 120.400 -0.439 0.000 3.540 73 K HA -0.204 4.116 4.320 0.000 0.000 0.274 73 K C -0.348 176.288 176.600 0.060 0.000 0.890 73 K CA 0.370 56.509 56.287 -0.246 0.000 0.701 73 K CB -1.757 30.617 32.500 -0.210 0.000 1.523 73 K HN 0.171 nan 8.250 nan 0.000 0.450 74 F N 0.902 120.879 119.950 0.045 0.000 2.635 74 F HA -0.105 4.423 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 58.342 58.000 0.095 0.000 1.300 74 F CB 0.219 39.243 39.000 0.040 0.000 1.035 74 F HN 0.352 nan 8.300 nan 0.000 0.581 75 H N 2.668 121.906 119.070 0.280 0.000 2.734 75 H HA 0.167 4.723 4.556 0.000 0.000 0.247 75 H C -1.273 174.109 175.328 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 0.107 0.000 1.841 75 H HN 0.682 nan 8.280 nan 0.000 0.609 76 D N 1.639 122.133 120.400 0.157 0.000 2.846 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 2.049 42.857 40.800 0.014 0.000 1.364 76 D HN 0.506 nan 8.370 nan 0.000 0.613 77 I N -1.147 119.430 120.570 0.011 0.000 2.638 77 I HA 0.252 4.422 4.170 0.000 0.000 0.286 77 I C -1.755 174.382 176.117 0.033 0.000 1.088 77 I CA -1.440 59.871 61.300 0.018 0.000 1.397 77 I CB 0.651 38.655 38.000 0.006 0.000 1.414 77 I HN 0.094 nan 8.210 nan 0.000 0.566 78 P HA -0.241 nan 4.420 nan 0.000 0.217 78 P C 1.265 178.592 177.300 0.045 0.000 1.158 78 P CA 1.778 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 4.598 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 55.241 53.050 0.116 0.000 0.851 79 N CB -0.414 38.132 38.487 0.098 0.000 1.027 79 N HN 0.086 nan 8.380 nan 0.000 0.422 80 T N 1.242 115.836 114.554 0.067 0.000 2.684 80 T HA -0.126 4.224 4.350 0.000 0.000 0.267 80 T C 1.984 176.659 174.700 -0.042 0.000 1.036 80 T CA 1.470 63.578 62.100 0.012 0.000 1.148 80 T CB -0.567 68.276 68.868 -0.041 0.000 0.863 80 T HN 0.442 nan 8.240 nan 0.000 0.436 81 A N 1.841 124.640 122.820 -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 54.506 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 -1.604 121.198 122.820 -0.029 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 1.802 53.796 52.037 -0.071 0.000 0.627 82 A CB -1.029 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 4.512 4.556 0.000 0.000 0.300 83 H C 2.619 177.877 175.328 -0.116 0.000 1.090 83 H CA 1.450 57.463 56.048 -0.059 0.000 1.327 83 H CB -0.368 29.357 29.762 -0.061 0.000 1.383 83 H HN 0.546 nan 8.280 nan 0.000 0.508 84 A N 0.753 123.473 122.820 -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 1.704 53.458 52.037 -0.472 0.000 0.617 84 A CB -1.026 17.150 19.000 -1.374 0.000 0.827 84 A HN 0.199 nan 8.150 nan 0.000 0.443 85 V N -0.077 119.787 119.914 -0.084 0.000 2.282 85 V HA -0.328 3.793 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 -0.457 122.344 122.820 -0.032 0.000 1.969 86 A HA -0.055 4.265 4.320 0.000 0.000 0.218 86 A C 2.387 179.953 177.584 -0.031 0.000 1.169 86 A CA 1.846 53.856 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 -0.193 122.647 122.820 0.033 0.000 1.972 87 A HA 0.182 4.502 4.320 0.000 0.000 0.219 87 A C 2.419 180.033 177.584 0.050 0.000 1.169 87 A CA 1.914 53.993 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 -0.156 122.682 122.820 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 -1.011 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 -0.137 122.504 122.820 -0.297 0.000 2.024 89 A HA -0.208 4.112 4.320 0.000 0.000 0.220 89 A C 1.735 179.090 177.584 -0.381 0.000 1.164 89 A CA 1.875 53.549 52.037 -0.605 0.000 0.643 89 A CB -0.501 17.548 19.000 -1.585 0.000 0.806 89 A HN 0.500 nan 8.150 nan 0.000 0.451 90 D N -0.401 119.912 120.400 -0.145 0.000 2.149 90 D HA -0.052 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 0.654 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 -0.024 121.235 121.223 0.060 0.000 2.191 91 L HA -0.110 4.230 4.340 0.000 0.000 0.212 91 L C 1.565 178.480 176.870 0.075 0.000 1.103 91 L CA 1.269 56.161 54.840 0.088 0.000 0.769 91 L CB -0.121 42.009 42.059 0.119 0.000 0.908 91 L HN 0.246 nan 8.230 nan 0.000 0.438 92 G N -0.659 108.167 108.800 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 0.416 175.359 174.900 0.072 0.000 0.982 92 G CA 0.206 45.339 45.100 0.054 0.000 0.641 92 G HN 0.374 nan 8.290 nan 0.000 0.527 93 V N -1.770 118.187 119.914 0.072 0.000 3.083 93 V HA 0.437 4.557 4.120 0.000 0.000 0.303 93 V C 1.096 177.268 176.094 0.129 0.000 1.151 93 V CA 0.145 62.516 62.300 0.118 0.000 1.275 93 V CB 0.535 32.417 31.823 0.097 0.000 0.950 93 V HN 0.958 nan 8.190 nan 0.000 0.506 97 N N 1.887 120.523 118.700 -0.107 0.000 2.487 97 N HA 0.830 5.570 4.740 0.000 0.000 0.292 97 N C -1.264 174.098 175.510 -0.247 0.000 1.108 97 N CA -0.065 52.889 53.050 -0.161 0.000 0.956 97 N CB 1.947 40.269 38.487 -0.274 0.000 1.176 97 N HN 0.576 nan 8.380 nan 0.000 0.484 98 V N 1.749 121.574 119.914 -0.147 0.000 3.077 98 V HA 0.154 4.274 4.120 0.000 0.000 0.299 98 V C -1.092 174.941 176.094 -0.102 0.000 1.276 98 V CA -0.751 61.526 62.300 -0.039 0.000 0.993 98 V CB 2.138 33.988 31.823 0.046 0.000 1.076 98 V HN 0.668 nan 8.190 nan 0.000 0.434 99 H N 3.049 122.079 119.070 -0.066 0.000 2.668 99 H HA 0.406 4.962 4.556 0.000 0.000 0.303 99 H C 0.935 176.152 175.328 -0.186 0.000 1.074 99 H CA 0.570 56.500 56.048 -0.196 0.000 1.406 99 H CB 2.064 31.541 29.762 -0.475 0.000 1.442 99 H HN 0.852 nan 8.280 nan 0.000 0.482 100 A N 3.224 126.021 122.820 -0.038 0.000 1.972 100 A HA -0.161 4.159 4.320 0.000 0.000 0.219 100 A C 2.128 179.686 177.584 -0.044 0.000 1.169 100 A CA 1.539 53.547 52.037 -0.048 0.000 0.635 100 A CB -0.307 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 -0.052 115.607 115.700 -0.068 0.000 2.571 101 S HA -0.013 4.457 4.470 0.000 0.000 0.245 101 S C 1.582 176.211 174.600 0.049 0.000 0.976 101 S CA 0.720 58.903 58.200 -0.028 0.000 0.954 101 S CB -0.486 62.683 63.200 -0.052 0.000 0.756 101 S HN 0.736 nan 8.310 nan 0.000 0.535 102 G N 0.870 109.679 108.800 0.015 0.000 2.985 102 G HA2 0.468 4.429 3.960 0.000 0.000 0.209 102 G HA3 0.468 4.429 3.960 0.000 0.000 0.209 102 G C 0.655 175.639 174.900 0.141 0.000 1.165 102 G CA 0.013 45.244 45.100 0.219 0.000 0.776 102 G HN 0.928 nan 8.290 nan 0.000 0.541 103 G N -1.701 107.149 108.800 0.083 0.000 2.690 103 G HA2 0.284 4.244 3.960 0.000 0.000 0.686 103 G HA3 0.284 4.244 3.960 0.000 0.000 0.686 103 G C 0.855 175.778 174.900 0.038 0.000 1.277 103 G CA -0.090 45.046 45.100 0.060 0.000 0.799 103 G HN 1.014 nan 8.290 nan 0.000 0.613 104 A N 1.337 124.171 122.820 0.024 0.000 1.858 104 A HA 0.104 4.424 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 -0.388 18.614 19.000 0.003 0.000 0.827 104 A HN 0.963 nan 8.150 nan 0.000 0.443 109 A N 1.822 124.647 122.820 0.009 0.000 1.883 109 A HA 0.279 4.599 4.320 0.000 0.000 0.217 109 A C 2.492 180.078 177.584 0.003 0.000 1.186 109 A CA 2.505 54.545 52.037 0.005 0.000 0.624 109 A CB -1.173 17.835 19.000 0.012 0.000 0.822 109 A HN 0.716 nan 8.150 nan 0.000 0.444 110 A N -0.238 122.591 122.820 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 0.022 0.000 0.617 110 A CB -0.608 18.419 19.000 0.046 0.000 0.827 110 A HN 0.598 nan 8.150 nan 0.000 0.443 111 R N -0.065 120.441 120.500 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 58.364 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 -0.225 119.981 120.200 0.010 0.000 2.070 112 E HA -0.222 4.128 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 1.378 57.785 56.400 0.012 0.000 0.805 112 E CB -0.235 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 4.146 4.320 0.000 0.000 0.221 113 A C 1.994 179.686 177.584 0.180 0.000 1.159 113 A CA 1.116 53.183 52.037 0.050 0.000 0.662 113 A CB -0.409 18.592 19.000 0.001 0.000 0.796 113 A HN 0.179 nan 8.150 nan 0.000 0.463 114 L N -1.430 119.882 121.223 0.149 0.000 2.463 114 L HA -0.015 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 0.129 55.113 54.840 0.240 0.000 0.849 114 L CB -0.155 41.946 42.059 0.069 0.000 1.012 114 L HN 0.181 nan 8.230 nan 0.000 0.468 115 V N 0.980 120.971 119.914 0.129 0.000 2.370 115 V HA -0.228 3.892 4.120 0.000 0.000 0.252 115 V C -0.202 175.924 176.094 0.053 0.000 1.068 115 V CA 2.063 64.407 62.300 0.074 0.000 1.061 115 V CB -1.608 30.232 31.823 0.028 0.000 0.656 115 V HN 0.367 nan 8.190 nan 0.000 0.455 116 P HA -0.102 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 1.405 64.378 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 -2.263 117.684 119.950 -0.005 0.000 2.731 117 F HA 0.322 4.849 4.527 0.000 0.000 0.298 117 F C 2.071 177.872 175.800 0.002 0.000 1.106 117 F CA 0.519 58.520 58.000 0.002 0.000 1.329 117 F CB -0.905 38.098 39.000 0.005 0.000 1.100 117 F HN -0.064 nan 8.300 nan 0.000 0.592 118 G N 1.368 110.263 108.800 0.158 0.000 2.692 118 G HA2 -0.546 3.414 3.960 0.000 0.000 0.339 118 G HA3 -0.546 3.414 3.960 0.000 0.000 0.339 118 G C 1.324 176.272 174.900 0.081 0.000 1.226 118 G CA 1.305 46.458 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 1.811 58.130 56.287 0.054 0.000 0.956 119 K CB -0.132 32.395 32.500 0.046 0.000 0.746 119 K HN 0.403 nan 8.250 nan 0.000 0.461 120 D N 0.349 120.804 120.400 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 54.249 54.000 0.096 0.000 0.866 120 D CB 0.224 41.104 40.800 0.134 0.000 0.913 120 D HN 0.239 nan 8.370 nan 0.000 0.523 121 A N 2.514 125.369 122.820 0.058 0.000 2.440 121 A HA 0.337 4.657 4.320 0.000 0.000 0.251 121 A C -1.859 175.671 177.584 -0.091 0.000 1.089 121 A CA -0.856 51.166 52.037 -0.025 0.000 0.779 121 A CB 0.194 19.204 19.000 0.017 0.000 1.022 121 A HN -0.013 nan 8.150 nan 0.000 0.492 122 P HA 0.268 nan 4.420 nan 0.000 0.275 122 P C -0.671 176.478 177.300 -0.251 0.000 1.266 122 P CA -0.388 62.591 63.100 -0.201 0.000 0.793 122 P CB 0.511 32.103 31.700 -0.179 0.000 1.074 123 L N 0.414 121.393 121.223 -0.408 0.000 2.331 123 L HA 0.192 4.532 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 54.003 54.840 -0.402 0.000 0.824 123 L CB 0.212 41.884 42.059 -0.645 0.000 1.142 123 L HN 0.240 nan 8.230 nan 0.000 0.443 124 L N 5.470 126.568 121.223 -0.207 0.000 2.265 124 L HA 0.559 4.899 4.340 0.000 0.000 0.289 124 L C -0.703 176.081 176.870 -0.143 0.000 1.033 124 L CA 0.142 54.895 54.840 -0.144 0.000 0.814 124 L CB 0.818 42.830 42.059 -0.080 0.000 1.203 124 L HN 0.338 nan 8.230 nan 0.000 0.423 125 I N 4.285 124.758 120.570 -0.161 0.000 2.689 125 I HA 0.765 4.935 4.170 0.000 0.000 0.299 125 I C -0.262 175.781 176.117 -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 4.516 127.268 122.820 -0.114 0.000 2.330 126 A HA 0.794 5.114 4.320 0.000 0.000 0.327 126 A C -0.742 176.758 177.584 -0.140 0.000 1.155 126 A CA -0.678 51.293 52.037 -0.110 0.000 0.803 126 A CB 1.071 20.030 19.000 -0.069 0.000 1.208 126 A HN 0.445 nan 8.150 nan 0.000 0.477 127 V N 3.079 122.873 119.914 -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 0.685 62.859 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 3.612 118.128 114.554 -0.063 0.000 3.259 128 T HA 0.173 4.523 4.350 0.000 0.000 0.190 128 T C 0.458 175.150 174.700 -0.014 0.000 0.797 128 T CA 0.178 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 0.423 4.543 4.120 0.000 0.000 0.286 129 V C 0.212 176.359 176.094 0.089 0.000 1.034 129 V CA -1.009 61.350 62.300 0.098 0.000 0.893 129 V CB 1.183 33.096 31.823 0.150 0.000 0.982 129 V HN 0.510 nan 8.190 nan 0.000 0.452 130 L N 3.981 125.268 121.223 0.107 0.000 2.453 130 L HA 0.086 4.426 4.340 0.000 0.000 0.272 130 L C 2.040 178.947 176.870 0.061 0.000 1.182 130 L CA 0.216 55.104 54.840 0.080 0.000 0.858 130 L CB 1.120 43.237 42.059 0.097 0.000 1.120 130 L HN 0.984 nan 8.230 nan 0.000 0.474 131 T N -1.666 112.914 114.554 0.042 0.000 2.897 131 T HA -0.116 4.234 4.350 0.000 0.000 0.271 131 T C 1.080 175.799 174.700 0.032 0.000 1.084 131 T CA 0.842 62.961 62.100 0.032 0.000 1.123 131 T CB -0.239 68.643 68.868 0.023 0.000 0.865 131 T HN 0.688 nan 8.240 nan 0.000 0.496 135 A N 0.609 123.446 122.820 0.029 0.000 2.032 135 A HA -0.221 4.100 4.320 0.000 0.000 0.221 135 A C 1.942 179.532 177.584 0.011 0.000 1.165 135 A CA 2.466 54.516 52.037 0.021 0.000 0.645 135 A CB -0.813 18.199 19.000 0.019 0.000 0.807 135 A HN 0.552 nan 8.150 nan 0.000 0.453 136 S N 0.072 115.780 115.700 0.012 0.000 2.423 136 S HA -0.157 4.313 4.470 0.000 0.000 0.231 136 S C 1.150 175.755 174.600 0.008 0.000 1.014 136 S CA 1.505 59.710 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 1.699 122.107 120.400 0.014 0.000 2.201 137 D HA 0.190 4.830 4.640 0.000 0.000 0.209 137 D C 1.774 178.081 176.300 0.012 0.000 0.961 137 D CA 0.537 54.547 54.000 0.016 0.000 0.861 137 D CB -0.297 40.519 40.800 0.027 0.000 0.997 137 D HN 0.287 nan 8.370 nan 0.000 0.486 138 L N 0.528 121.757 121.223 0.011 0.000 2.275 138 L HA -0.074 4.266 4.340 0.000 0.000 0.215 138 L C 2.233 179.084 176.870 -0.032 0.000 1.119 138 L CA 0.261 55.093 54.840 -0.013 0.000 0.790 138 L CB -0.185 41.859 42.059 -0.024 0.000 0.919 138 L HN 0.027 nan 8.230 nan 0.000 0.443 139 V N 0.158 120.061 119.914 -0.018 0.000 2.427 139 V HA -0.252 3.868 4.120 0.000 0.000 0.248 139 V C 1.899 177.982 176.094 -0.018 0.000 1.051 139 V CA 1.874 64.162 62.300 -0.020 0.000 1.048 139 V CB -0.254 31.563 31.823 -0.011 0.000 0.666 139 V HN 0.463 nan 8.190 nan 0.000 0.456 140 D N 0.170 120.564 120.400 -0.010 0.000 2.311 140 D HA -0.047 4.593 4.640 0.000 0.000 0.212 140 D C 0.810 177.104 176.300 -0.011 0.000 0.972 140 D CA 0.836 54.832 54.000 -0.007 0.000 0.887 140 D CB -0.114 40.685 40.800 -0.001 0.000 0.915 140 D HN 0.397 nan 8.370 nan 0.000 0.497 141 L N -0.397 120.815 121.223 -0.019 0.000 2.365 141 L HA 0.506 4.846 4.340 0.000 0.000 0.267 141 L C 1.417 178.263 176.870 -0.039 0.000 1.033 141 L CA -1.191 53.634 54.840 -0.025 0.000 0.802 141 L CB 0.902 42.944 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 -2.928 112.809 115.700 0.063 0.000 2.588 146 S HA 0.423 4.893 4.470 0.000 0.000 0.269 146 S C -2.447 172.230 174.600 0.129 0.000 1.157 146 S CA -1.046 57.197 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 0.178 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 -0.441 122.432 122.820 0.089 0.000 1.929 148 A HA -0.348 3.972 4.320 0.000 0.000 0.221 148 A C 2.055 179.743 177.584 0.173 0.000 1.211 148 A CA 2.728 54.810 52.037 0.075 0.000 0.657 148 A CB -1.798 17.212 19.000 0.018 0.000 0.827 148 A HN 0.217 nan 8.150 nan 0.000 0.462 149 D N -1.779 118.721 120.400 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 -0.755 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 1.877 122.248 120.300 0.117 0.000 2.040 150 Y HA -0.316 4.234 4.550 0.000 0.000 0.275 150 Y C 2.360 178.353 175.900 0.156 0.000 1.171 150 Y CA 1.684 59.852 58.100 0.114 0.000 1.123 150 Y CB -0.997 37.515 38.460 0.087 0.000 0.963 150 Y HN -0.001 nan 8.280 nan 0.000 0.493 151 A N -0.077 122.830 122.820 0.145 0.000 1.927 151 A HA -0.346 3.975 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 18.084 19.000 0.289 0.000 0.820 151 A HN 0.695 nan 8.150 nan 0.000 0.451 152 E N -0.674 119.776 120.200 0.416 0.000 2.051 152 E HA -0.253 4.097 4.350 0.000 0.000 0.192 152 E C 2.302 178.954 176.600 0.086 0.000 0.991 152 E CA 1.297 57.865 56.400 0.279 0.000 0.799 152 E CB -0.155 29.817 29.700 0.453 0.000 0.748 152 E HN 0.631 nan 8.360 nan 0.000 0.449 153 R N 0.007 120.560 120.500 0.089 0.000 2.080 153 R HA -0.201 4.139 4.340 0.000 0.000 0.236 153 R C 2.325 178.594 176.300 -0.051 0.000 1.137 153 R CA 1.569 57.699 56.100 0.049 0.000 0.943 153 R CB -0.286 30.079 30.300 0.109 0.000 0.846 153 R HN 0.144 nan 8.270 nan 0.000 0.431 154 L N 0.880 122.004 121.223 -0.166 0.000 1.989 154 L HA -0.160 4.180 4.340 0.000 0.000 0.211 154 L C 2.659 179.426 176.870 -0.172 0.000 1.071 154 L CA 2.230 56.952 54.840 -0.197 0.000 0.749 154 L CB -1.057 40.823 42.059 -0.298 0.000 0.890 154 L HN 0.352 nan 8.230 nan 0.000 0.431 155 A N -0.702 121.986 122.820 -0.220 0.000 1.917 155 A HA -0.233 4.087 4.320 0.000 0.000 0.219 155 A C 2.501 179.792 177.584 -0.488 0.000 1.182 155 A CA 2.181 53.992 52.037 -0.376 0.000 0.633 155 A CB -1.016 17.527 19.000 -0.761 0.000 0.819 155 A HN 0.430 nan 8.150 nan 0.000 0.448 156 A N -0.717 121.951 122.820 -0.254 0.000 1.877 156 A HA -0.034 4.286 4.320 0.000 0.000 0.216 156 A C 2.120 179.601 177.584 -0.173 0.000 1.186 156 A CA 1.743 53.710 52.037 -0.116 0.000 0.620 156 A CB -0.644 18.416 19.000 0.099 0.000 0.822 156 A HN 0.686 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 2.426 179.217 176.870 -0.131 0.000 1.083 157 L CA 2.705 57.487 54.840 -0.097 0.000 0.752 157 L CB -1.018 41.006 42.059 -0.059 0.000 0.899 157 L HN 0.392 nan 8.230 nan 0.000 0.433 158 T N -1.187 113.271 114.554 -0.159 0.000 2.821 158 T HA -0.228 4.123 4.350 0.000 0.000 0.267 158 T C 1.682 176.235 174.700 -0.245 0.000 1.046 158 T CA 1.500 63.526 62.100 -0.123 0.000 1.139 158 T CB -0.110 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 1.572 121.054 119.800 -0.529 0.000 2.002 159 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 159 Q C 2.144 177.916 176.000 -0.380 0.000 0.988 159 Q CA 1.736 57.063 55.803 -0.794 0.000 0.843 159 Q CB -0.176 28.029 28.738 -0.888 0.000 0.908 159 Q HN 0.401 nan 8.270 nan 0.000 0.420 160 K N -0.575 119.675 120.400 -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 -0.036 119.199 119.300 -0.109 0.000 2.491 161 C HA 0.075 4.535 4.460 0.000 0.000 0.277 161 C C 1.584 176.533 174.990 -0.068 0.000 1.455 161 C CA 0.565 59.540 59.018 -0.071 0.000 1.758 161 C CB -1.268 26.441 27.740 -0.052 0.000 1.745 161 C HN 0.813 nan 8.230 nan 0.000 0.558 162 G N -0.189 108.551 108.800 -0.099 0.000 2.141 162 G HA2 -0.178 3.782 3.960 0.000 0.000 0.231 162 G HA3 -0.178 3.782 3.960 0.000 0.000 0.231 162 G C 0.037 174.906 174.900 -0.051 0.000 0.984 162 G CA -0.366 44.687 45.100 -0.078 0.000 0.660 162 G HN 0.435 nan 8.290 nan 0.000 0.525 163 L N 0.521 121.720 121.223 -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 0.228 55.076 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 0.773 121.207 120.400 0.056 0.000 2.149 164 D HA 0.061 4.701 4.640 0.000 0.000 0.201 164 D C 0.879 177.260 176.300 0.135 0.000 0.972 164 D CA 0.875 54.917 54.000 0.069 0.000 0.835 164 D CB 0.452 41.219 40.800 -0.055 0.000 0.966 164 D HN 0.701 nan 8.370 nan 0.000 0.476 165 G N -1.017 107.774 108.800 -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 -1.677 172.859 174.900 -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 -1.379 118.078 119.914 -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 -0.433 0.000 1.037 166 V CB 2.432 33.967 31.823 -0.481 0.000 1.060 166 V HN 0.650 nan 8.190 nan 0.000 0.437 167 V N 2.512 122.346 119.914 -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 -0.172 62.090 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 1.871 121.188 119.300 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 -0.022 115.665 115.700 -0.021 0.000 2.592 169 S HA 0.509 4.980 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 3.179 125.975 122.820 -0.039 0.000 2.172 170 A HA -0.012 4.308 4.320 0.000 0.000 0.216 170 A C 1.723 179.262 177.584 -0.074 0.000 1.154 170 A CA 0.879 52.889 52.037 -0.044 0.000 0.701 170 A CB -0.448 18.541 19.000 -0.018 0.000 0.789 170 A HN 0.918 nan 8.150 nan 0.000 0.465 171 Q N -0.792 118.958 119.800 -0.085 0.000 2.329 171 Q HA 0.011 4.351 4.340 0.000 0.000 0.208 171 Q C 0.154 176.054 176.000 -0.167 0.000 0.934 171 Q CA 0.618 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 4.494 4.350 0.000 0.000 0.225 172 E C 1.131 177.426 176.600 -0.508 0.000 0.922 172 E CA 0.280 56.354 56.400 -0.543 0.000 1.242 172 E CB 0.447 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 1.852 179.442 177.584 0.010 0.000 1.167 173 A CA 1.230 53.235 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 -1.258 118.636 119.914 -0.034 0.000 2.599 174 V HA 0.009 4.129 4.120 0.000 0.000 0.237 174 V C 2.319 178.438 176.094 0.042 0.000 1.081 174 V CA 1.070 63.375 62.300 0.009 0.000 1.107 174 V CB -0.862 30.953 31.823 -0.014 0.000 0.808 174 V HN 0.546 nan 8.190 nan 0.000 0.486 175 R N -0.298 120.209 120.500 0.012 0.000 2.127 175 R HA -0.114 4.226 4.340 0.000 0.000 0.238 175 R C 2.218 178.653 176.300 0.226 0.000 1.134 175 R CA 1.780 57.924 56.100 0.073 0.000 0.975 175 R CB -0.244 30.088 30.300 0.053 0.000 0.865 175 R HN 0.536 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 -0.142 4.386 4.527 0.000 0.000 0.289 176 F C 2.400 178.312 175.800 0.187 0.000 1.128 176 F CA 0.319 58.437 58.000 0.197 0.000 1.181 176 F CB -0.219 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 0.900 121.531 120.400 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 58.062 56.287 0.246 0.000 0.930 177 K CB -0.392 32.197 32.500 0.149 0.000 0.726 177 K HN 0.245 nan 8.250 nan 0.000 0.462 178 Q N -0.194 119.667 119.800 0.103 0.000 1.941 178 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 178 Q C 1.707 177.674 176.000 -0.054 0.000 0.982 178 Q CA 2.292 58.109 55.803 0.023 0.000 0.839 178 Q CB -0.580 28.164 28.738 0.009 0.000 0.904 178 Q HN 0.076 nan 8.270 nan 0.000 0.427 179 V N 0.259 120.054 119.914 -0.200 0.000 2.867 179 V HA -0.112 4.008 4.120 0.000 0.000 0.260 179 V C 1.131 176.873 176.094 -0.587 0.000 1.099 179 V CA 1.445 63.461 62.300 -0.474 0.000 1.122 179 V CB -0.673 30.684 31.823 -0.777 0.000 0.708 179 V HN 0.346 nan 8.190 nan 0.000 0.490 180 F N -0.313 119.688 119.950 0.086 0.000 2.746 180 F HA 0.612 5.139 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 -0.115 39.015 39.000 0.216 0.000 1.060 180 F HN 0.193 nan 8.300 nan 0.000 0.584 181 G N 0.840 109.771 108.800 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 4.288 4.340 0.000 0.000 0.211 182 Q C 2.295 178.362 176.000 0.111 0.000 0.978 182 Q CA 1.746 57.608 55.803 0.099 0.000 0.897 182 Q CB -0.065 28.710 28.738 0.063 0.000 0.956 182 Q HN 0.741 nan 8.270 nan 0.000 0.483 183 E N 0.138 120.419 120.200 0.134 0.000 2.016 183 E HA -0.038 4.313 4.350 0.000 0.000 0.190 183 E C 0.292 177.018 176.600 0.209 0.000 0.985 183 E CA 0.052 56.534 56.400 0.136 0.000 0.802 183 E CB -0.331 29.436 29.700 0.111 0.000 0.762 183 E HN 0.335 nan 8.360 nan 0.000 0.448 184 F N 3.245 123.219 119.950 0.041 0.000 2.506 184 F HA -0.051 4.477 4.527 0.000 0.000 0.353 184 F C 0.547 176.363 175.800 0.027 0.000 1.194 184 F CA -0.333 57.670 58.000 0.005 0.000 1.048 184 F CB 0.071 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 6.710 127.078 120.400 -0.052 0.000 2.436 185 K HA 0.226 4.546 4.320 0.000 0.000 0.275 185 K C -0.570 175.871 176.600 -0.266 0.000 0.999 185 K CA -0.005 56.225 56.287 -0.096 0.000 0.980 185 K CB 0.935 33.422 32.500 -0.022 0.000 0.919 185 K HN 0.612 nan 8.250 nan 0.000 0.484 186 L N 2.662 123.826 121.223 -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 44.033 42.059 -0.002 0.000 1.270 186 L HN 0.280 nan 8.230 nan 0.000 0.415 187 V N 1.507 121.406 119.914 -0.025 0.000 2.407 187 V HA 0.436 4.556 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 2.138 33.910 31.823 -0.086 0.000 0.996 187 V HN 0.859 nan 8.190 nan 0.000 0.426 188 T N 4.437 119.027 114.554 0.059 0.000 2.786 188 T HA 0.754 5.104 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 -1.947 60.179 62.100 0.044 0.000 0.954 188 T CB 2.425 71.308 68.868 0.026 0.000 0.934 188 T HN 0.398 nan 8.240 nan 0.000 0.440 189 P HA 0.674 nan 4.420 nan 0.000 0.328 189 P C 0.505 177.825 177.300 0.033 0.000 1.288 189 P CA -0.297 62.835 63.100 0.053 0.000 0.786 189 P CB 0.398 32.132 31.700 0.056 0.000 1.388 190 G N -0.391 108.426 108.800 0.027 0.000 2.324 190 G HA2 -0.161 3.799 3.960 0.000 0.000 0.292 190 G HA3 -0.161 3.799 3.960 0.000 0.000 0.292 190 G C -0.461 174.449 174.900 0.016 0.000 1.079 190 G CA -0.395 44.716 45.100 0.018 0.000 1.026 190 G HN 0.343 nan 8.290 nan 0.000 0.506 191 I N 1.246 121.828 120.570 0.021 0.000 2.371 191 I HA 0.371 4.541 4.170 0.000 0.000 0.282 191 I C 0.294 176.421 176.117 0.017 0.000 1.031 191 I CA -0.670 60.642 61.300 0.021 0.000 1.180 191 I CB 1.004 39.022 38.000 0.031 0.000 1.336 191 I HN 0.107 nan 8.210 nan 0.000 0.467 192 R N 7.709 128.216 120.500 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 -1.739 54.366 56.100 0.009 0.000 0.837 192 R CB 1.633 31.937 30.300 0.005 0.000 1.145 192 R HN 0.270 nan 8.270 nan 0.000 0.467 193 P HA 0.035 nan 4.420 nan 0.000 0.274 193 P C -0.451 176.855 177.300 0.010 0.000 1.470 193 P CA -0.438 62.670 63.100 0.013 0.000 1.001 193 P CB 0.475 32.185 31.700 0.018 0.000 1.332 194 Q N 2.205 122.010 119.800 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 1.017 56.823 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 1.683 110.485 108.800 0.004 0.000 2.273 195 G HA2 -0.292 3.668 3.960 0.000 0.000 0.280 195 G HA3 -0.292 3.668 3.960 0.000 0.000 0.280 195 G C -0.088 174.814 174.900 0.003 0.000 1.047 195 G CA 0.240 45.342 45.100 0.003 0.000 0.869 195 G HN 1.120 nan 8.290 nan 0.000 0.502 196 S N -0.890 114.811 115.700 0.003 0.000 2.561 196 S HA 0.536 5.006 4.470 0.000 0.000 0.303 196 S C 0.019 174.618 174.600 -0.001 0.000 1.110 196 S CA -0.511 57.690 58.200 0.002 0.000 1.034 196 S CB 1.391 64.594 63.200 0.004 0.000 1.010 196 S HN 0.459 nan 8.310 nan 0.000 0.482 197 E N 2.838 123.035 120.200 -0.004 0.000 2.465 197 E HA 0.311 4.661 4.350 0.000 0.000 0.260 197 E C 0.774 177.371 176.600 -0.006 0.000 0.980 197 E CA 0.550 56.946 56.400 -0.006 0.000 0.927 197 E CB 0.873 30.567 29.700 -0.010 0.000 0.934 197 E HN 0.649 nan 8.360 nan 0.000 0.459 198 A N 3.980 126.798 122.820 -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 -1.072 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 0.245 109.042 108.800 -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 0.781 45.876 45.100 -0.008 0.000 0.951 199 G HN 0.854 nan 8.290 nan 0.000 0.559 200 D N 1.130 121.529 120.400 -0.003 0.000 2.371 200 D HA 0.092 4.732 4.640 0.000 0.000 0.221 200 D C 1.184 177.488 176.300 0.007 0.000 0.986 200 D CA 1.058 55.060 54.000 0.002 0.000 0.899 200 D CB -0.095 40.707 40.800 0.003 0.000 0.902 200 D HN 0.508 nan 8.370 nan 0.000 0.530 201 Q N 0.090 119.892 119.800 0.005 0.000 2.392 201 Q HA 0.163 4.503 4.340 0.000 0.000 0.262 201 Q C 0.722 176.727 176.000 0.009 0.000 1.003 201 Q CA 0.211 56.018 55.803 0.008 0.000 0.888 201 Q CB 0.917 29.658 28.738 0.005 0.000 1.260 201 Q HN -0.070 nan 8.270 nan 0.000 0.435 202 R N 1.713 122.220 120.500 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 -0.265 30.044 30.300 0.015 0.000 1.357 202 R HN 0.503 nan 8.270 nan 0.000 0.449 203 R N 2.250 122.755 120.500 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 -0.865 29.435 30.300 -0.000 0.000 1.301 203 R HN 0.205 nan 8.270 nan 0.000 0.703 207 P HA -0.195 nan 4.420 nan 0.000 0.217 207 P C 1.497 178.803 177.300 0.010 0.000 1.158 207 P CA 1.648 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 0.247 120.451 120.200 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 -1.433 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 -0.118 4.222 4.340 0.000 0.000 0.211 209 Q C 2.013 178.010 176.000 -0.005 0.000 0.988 209 Q CA 1.685 57.486 55.803 -0.003 0.000 0.887 209 Q CB -0.444 28.291 28.738 -0.004 0.000 0.915 209 Q HN 0.251 nan 8.270 nan 0.000 0.440 210 A N 1.869 124.688 122.820 -0.002 0.000 1.840 210 A HA -0.114 4.206 4.320 0.000 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 0.559 121.780 121.223 -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 2.429 57.263 54.840 -0.011 0.000 0.773 211 L CB -0.821 41.232 42.059 -0.011 0.000 0.906 211 L HN 0.311 nan 8.230 nan 0.000 0.439 212 S N 0.089 115.784 115.700 -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 -0.005 0.000 1.031 212 S CA 1.109 59.305 58.200 -0.006 0.000 0.996 212 S CB -0.747 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 0.483 123.299 122.820 -0.007 0.000 2.076 213 A HA 0.277 4.597 4.320 0.000 0.000 0.220 213 A C 1.807 179.393 177.584 0.004 0.000 1.160 213 A CA 1.586 53.619 52.037 -0.006 0.000 0.653 213 A CB -0.922 18.067 19.000 -0.017 0.000 0.801 213 A HN 1.126 nan 8.150 nan 0.000 0.455 214 G N -1.849 106.951 108.800 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 0.398 175.298 174.900 0.002 0.000 1.000 214 G CA 0.321 45.423 45.100 0.004 0.000 0.664 214 G HN 1.812 nan 8.290 nan 0.000 0.513 215 V N -0.756 119.158 119.914 -0.001 0.000 2.720 215 V HA 0.387 4.507 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 0.762 32.592 31.823 0.012 0.000 0.900 215 V HN 0.207 nan 8.190 nan 0.000 0.494 216 D N 2.875 123.257 120.400 -0.030 0.000 2.123 216 D HA 0.142 4.782 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 2.005 55.898 54.000 -0.179 0.000 0.831 216 D CB -0.038 40.746 40.800 -0.027 0.000 0.974 216 D HN 0.773 nan 8.370 nan 0.000 0.469 220 I N 3.766 124.382 120.570 0.076 0.000 2.339 220 I HA 0.731 4.902 4.170 0.000 0.000 0.290 220 I C 1.116 177.250 176.117 0.029 0.000 0.994 220 I CA 0.740 62.071 61.300 0.051 0.000 1.191 220 I CB 1.700 39.736 38.000 0.059 0.000 1.343 220 I HN 0.674 nan 8.210 nan 0.000 0.458 221 G N 4.916 113.720 108.800 0.007 0.000 2.593 221 G HA2 0.093 4.053 3.960 0.000 0.000 0.212 221 G HA3 0.093 4.053 3.960 0.000 0.000 0.212 221 G C 1.320 176.184 174.900 -0.060 0.000 1.934 221 G CA -0.075 45.010 45.100 -0.026 0.000 0.861 221 G HN 0.473 nan 8.290 nan 0.000 0.629 222 R N 0.962 121.425 120.500 -0.061 0.000 2.081 222 R HA -0.031 4.309 4.340 0.000 0.000 0.235 222 R C -0.018 176.254 176.300 -0.047 0.000 1.131 222 R CA 1.608 57.662 56.100 -0.077 0.000 0.960 222 R CB -1.023 29.237 30.300 -0.067 0.000 0.856 222 R HN 0.281 nan 8.270 nan 0.000 0.436 223 P HA -0.229 nan 4.420 nan 0.000 0.220 223 P C 1.101 178.410 177.300 0.016 0.000 1.155 223 P CA 1.405 64.506 63.100 0.002 0.000 0.880 223 P CB 0.095 31.803 31.700 0.013 0.000 0.790 224 V N -1.313 118.612 119.914 0.018 0.000 2.599 224 V HA -0.106 4.014 4.120 0.000 0.000 0.245 224 V C 2.321 178.438 176.094 0.038 0.000 1.046 224 V CA 2.288 64.626 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 -2.672 111.835 114.554 -0.078 0.000 3.054 225 T HA -0.022 4.328 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 62.472 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 4.655 4.340 0.000 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 -0.068 0.000 1.057 226 Q CB 0.456 29.148 28.738 -0.077 0.000 1.173 226 Q HN 0.621 nan 8.270 nan 0.000 0.449 227 S N -1.871 113.834 115.700 0.009 0.000 2.614 227 S HA 0.352 4.822 4.470 0.000 0.000 0.288 227 S C -0.285 174.345 174.600 0.049 0.000 1.137 227 S CA -0.834 57.383 58.200 0.028 0.000 0.992 227 S CB 1.900 65.123 63.200 0.038 0.000 1.026 227 S HN 0.102 nan 8.310 nan 0.000 0.486 228 V N 2.718 122.656 119.914 0.039 0.000 2.843 228 V HA 0.132 4.252 4.120 0.000 0.000 0.305 228 V C 0.445 176.576 176.094 0.060 0.000 1.120 228 V CA 1.338 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 5.655 126.097 120.400 0.069 0.000 3.142 229 D HA -0.130 4.510 4.640 0.000 0.000 0.221 229 D C -1.337 175.020 176.300 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 1.627 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 0.236 123.106 122.820 0.083 0.000 1.927 231 A HA -0.295 4.025 4.320 0.000 0.000 0.220 231 A C 2.513 180.100 177.584 0.005 0.000 1.185 231 A CA 2.562 54.559 52.037 -0.066 0.000 0.639 231 A CB -1.677 17.251 19.000 -0.121 0.000 0.820 231 A HN 0.174 nan 8.150 nan 0.000 0.451 232 Q N -0.590 119.227 119.800 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 2.666 58.487 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 1.630 116.226 114.554 0.069 0.000 2.822 233 T HA -0.161 4.189 4.350 0.000 0.000 0.270 233 T C 1.543 176.293 174.700 0.083 0.000 1.064 233 T CA 1.109 63.254 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 1.103 122.388 121.223 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 56.724 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 4.087 4.320 0.000 0.000 0.209 235 K C 1.891 178.505 176.600 0.024 0.000 1.048 235 K CA 1.581 57.882 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 1.926 124.764 122.820 0.029 0.000 1.829 236 A HA -0.191 4.129 4.320 0.000 0.000 0.216 236 A C 2.102 179.703 177.584 0.027 0.000 1.207 236 A CA 1.952 54.005 52.037 0.026 0.000 0.622 236 A CB -0.896 18.122 19.000 0.030 0.000 0.846 236 A HN 0.374 nan 8.150 nan 0.000 0.447 237 I N 0.202 120.794 120.570 0.037 0.000 2.300 237 I HA -0.342 3.828 4.170 0.000 0.000 0.252 237 I C 2.228 178.364 176.117 0.030 0.000 1.119 237 I CA 1.347 62.669 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 1.346 120.064 118.700 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 54.840 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 0.341 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 2.439 54.480 52.037 0.006 0.000 0.638 239 A CB -1.050 17.954 19.000 0.006 0.000 0.823 239 A HN 0.383 nan 8.150 nan 0.000 0.451 240 S N -0.269 115.437 115.700 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 1.459 59.665 58.200 0.009 0.000 1.024 240 S CB -0.494 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 1.554 122.781 121.223 0.007 0.000 3.035 241 L HA 0.313 4.653 4.340 0.000 0.000 0.232 241 L C 0.333 177.202 176.870 -0.003 0.000 1.341 241 L CA -0.097 54.744 54.840 0.002 0.000 1.177 241 L CB -0.411 41.650 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