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_P 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 2.156 116.652 114.554 -0.098 0.000 2.919 13 T HA 0.586 4.936 4.350 0.000 0.000 0.282 13 T C 0.134 174.803 174.700 -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 70.917 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 0.148 4.888 4.740 0.000 0.000 0.211 14 N C 0.426 175.915 175.510 -0.036 0.000 1.147 14 N CA -0.026 53.004 53.050 -0.035 0.000 0.866 14 N CB 0.782 39.250 38.487 -0.031 0.000 1.206 14 N HN 0.635 nan 8.380 nan 0.000 0.478 15 S N 2.996 118.683 115.700 -0.021 0.000 2.549 15 S HA 0.116 4.587 4.470 0.000 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 -0.483 176.880 177.300 0.106 0.000 1.357 16 P CA 0.000 63.070 63.100 -0.050 0.000 0.839 16 P CB -0.060 31.575 31.700 -0.108 0.000 1.356 17 V N 1.064 121.040 119.914 0.102 0.000 2.407 17 V HA 0.208 4.328 4.120 0.000 0.000 0.278 17 V C 0.339 176.519 176.094 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 33.916 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 0.407 4.527 4.120 0.000 0.000 0.294 18 V C -0.181 176.002 176.094 0.149 0.000 1.022 18 V CA -0.688 61.709 62.300 0.162 0.000 0.850 18 V CB 1.841 33.794 31.823 0.217 0.000 0.992 18 V HN 0.578 nan 8.190 nan 0.000 0.426 19 V N 3.988 123.983 119.914 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 -0.417 61.938 62.300 0.093 0.000 0.925 19 V CB 1.567 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 6.621 129.465 122.820 0.039 0.000 2.444 20 A HA 0.439 4.759 4.320 0.000 0.000 0.287 20 A C 0.153 177.750 177.584 0.022 0.000 1.195 20 A CA -0.215 51.840 52.037 0.030 0.000 0.858 20 A CB -0.447 18.562 19.000 0.016 0.000 1.117 20 A HN 0.860 nan 8.150 nan 0.000 0.521 21 L N 3.403 124.668 121.223 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 -0.222 54.724 54.840 0.176 0.000 1.093 21 L CB -0.181 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 1.453 121.955 120.400 0.169 0.000 3.133 22 D HA 0.178 4.818 4.640 0.000 0.000 0.288 22 D C -0.352 176.000 176.300 0.086 0.000 1.346 22 D CA -0.092 53.970 54.000 0.103 0.000 0.934 22 D CB 0.011 40.816 40.800 0.007 0.000 1.042 22 D HN 0.118 nan 8.370 nan 0.000 0.506 23 Y N -0.463 119.845 120.300 0.013 0.000 2.320 23 Y HA 0.208 4.758 4.550 0.000 0.000 0.324 23 Y C 1.488 177.454 175.900 0.110 0.000 1.190 23 Y CA -0.582 57.540 58.100 0.036 0.000 1.215 23 Y CB 0.819 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 0.575 119.739 119.070 0.158 0.000 2.517 24 H HA 0.197 4.753 4.556 0.000 0.000 0.282 24 H C -0.679 174.762 175.328 0.188 0.000 1.023 24 H CA -0.079 56.048 56.048 0.132 0.000 1.169 24 H CB 0.031 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 -0.576 118.263 118.700 0.233 0.000 2.369 25 N HA 0.152 4.892 4.740 0.000 0.000 0.287 25 N C 0.502 175.910 175.510 -0.170 0.000 1.067 25 N CA -0.619 52.490 53.050 0.098 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 1.804 121.993 120.500 -0.519 0.000 2.073 26 R HA -0.098 4.242 4.340 0.000 0.000 0.234 26 R C 0.299 176.386 176.300 -0.354 0.000 1.134 26 R CA 1.806 57.423 56.100 -0.805 0.000 0.952 26 R CB -0.032 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 4.453 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 1.110 55.048 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 0.598 120.982 120.400 -0.027 0.000 2.157 28 D HA -0.204 4.437 4.640 0.000 0.000 0.191 28 D C 1.926 178.159 176.300 -0.111 0.000 1.004 28 D CA 1.702 55.747 54.000 0.074 0.000 0.854 28 D CB -0.066 40.878 40.800 0.240 0.000 0.936 28 D HN 0.151 nan 8.370 nan 0.000 0.446 29 A N 0.437 122.984 122.820 -0.455 0.000 1.854 29 A HA -0.067 4.253 4.320 0.000 0.000 0.214 29 A C 2.589 179.957 177.584 -0.361 0.000 1.192 29 A CA 0.752 52.187 52.037 -1.003 0.000 0.611 29 A CB -0.860 17.643 19.000 -0.829 0.000 0.832 29 A HN 0.305 nan 8.150 nan 0.000 0.442 30 L N -0.559 120.568 121.223 -0.160 0.000 2.187 30 L HA -0.247 4.093 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 0.772 55.576 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 0.459 123.261 122.820 -0.029 0.000 1.834 31 A HA -0.312 4.008 4.320 0.000 0.000 0.216 31 A C 2.131 179.743 177.584 0.047 0.000 1.203 31 A CA 1.852 53.901 52.037 0.019 0.000 0.621 31 A CB -1.107 17.926 19.000 0.055 0.000 0.841 31 A HN 0.400 nan 8.150 nan 0.000 0.446 32 F N 1.070 120.981 119.950 -0.064 0.000 2.085 32 F HA -0.273 4.255 4.527 0.000 0.000 0.299 32 F C 2.180 177.951 175.800 -0.048 0.000 1.096 32 F CA 2.460 60.446 58.000 -0.024 0.000 1.227 32 F CB -0.484 38.522 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 0.096 0.000 2.282 33 V HA -0.368 3.752 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 64.581 62.300 -0.063 0.000 1.032 33 V CB -0.916 30.827 31.823 -0.133 0.000 0.645 33 V HN 0.368 nan 8.190 nan 0.000 0.447 34 D N 0.018 120.391 120.400 -0.045 0.000 2.182 34 D HA -0.162 4.478 4.640 0.000 0.000 0.201 34 D C 2.194 178.462 176.300 -0.054 0.000 0.986 34 D CA 1.179 55.169 54.000 -0.017 0.000 0.847 34 D CB -0.235 40.556 40.800 -0.016 0.000 0.942 34 D HN 0.488 nan 8.370 nan 0.000 0.467 35 K N 0.322 120.644 120.400 -0.130 0.000 2.147 35 K HA -0.026 4.294 4.320 0.000 0.000 0.205 35 K C 1.614 178.109 176.600 -0.176 0.000 1.049 35 K CA 0.538 56.730 56.287 -0.159 0.000 0.936 35 K CB 0.104 32.477 32.500 -0.213 0.000 0.722 35 K HN 0.348 nan 8.250 nan 0.000 0.446 36 I N -2.673 117.768 120.570 -0.216 0.000 3.660 36 I HA 0.342 4.513 4.170 0.000 0.000 0.285 36 I C -0.509 175.644 176.117 0.060 0.000 1.266 36 I CA -0.941 60.294 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 0.223 120.658 120.400 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 2.714 43.435 40.800 -0.131 0.000 1.647 37 D HN 0.182 nan 8.370 nan 0.000 0.486 38 P HA -0.282 nan 4.420 nan 0.000 0.222 38 P C 1.395 178.535 177.300 -0.265 0.000 1.147 38 P CA 1.756 64.408 63.100 -0.748 0.000 0.958 38 P CB -0.017 31.251 31.700 -0.720 0.000 0.788 39 R N -0.048 120.322 120.500 -0.217 0.000 2.174 39 R HA -0.239 4.101 4.340 0.000 0.000 0.253 39 R C 1.354 177.614 176.300 -0.066 0.000 1.165 39 R CA 2.321 58.349 56.100 -0.121 0.000 0.984 39 R CB -1.039 29.198 30.300 -0.106 0.000 0.873 39 R HN 0.265 nan 8.270 nan 0.000 0.456 40 D N -0.262 120.113 120.400 -0.043 0.000 2.137 40 D HA -0.028 4.612 4.640 0.000 0.000 0.202 40 D C 1.209 177.540 176.300 0.052 0.000 0.970 40 D CA 1.320 55.327 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 -1.522 117.832 119.300 0.091 0.000 3.211 41 C HA 0.609 5.069 4.460 0.000 0.000 0.350 41 C C -1.101 173.980 174.990 0.151 0.000 1.413 41 C CA -1.345 57.742 59.018 0.115 0.000 1.203 41 C CB 1.843 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 -1.126 175.234 176.300 0.099 0.000 0.976 42 R CA -0.611 55.510 56.100 0.035 0.000 0.963 42 R CB 1.452 31.607 30.300 -0.242 0.000 1.150 42 R HN 0.671 nan 8.270 nan 0.000 0.478 43 L N 1.539 122.809 121.223 0.077 0.000 2.334 43 L HA 0.481 4.821 4.340 0.000 0.000 0.275 43 L C -0.005 176.942 176.870 0.128 0.000 1.036 43 L CA -0.614 54.253 54.840 0.044 0.000 0.807 43 L CB 1.375 43.361 42.059 -0.123 0.000 1.231 43 L HN 0.419 nan 8.230 nan 0.000 0.438 44 K N 2.626 123.099 120.400 0.121 0.000 2.507 44 K HA 0.482 4.802 4.320 0.000 0.000 0.253 44 K C -1.483 175.128 176.600 0.019 0.000 0.969 44 K CA -0.501 55.851 56.287 0.108 0.000 0.908 44 K CB 1.578 34.168 32.500 0.149 0.000 1.127 44 K HN 0.376 nan 8.250 nan 0.000 0.437 45 V N 3.252 123.180 119.914 0.022 0.000 2.546 45 V HA 0.548 4.668 4.120 0.000 0.000 0.284 45 V C 0.829 176.896 176.094 -0.045 0.000 1.050 45 V CA -0.129 62.230 62.300 0.098 0.000 0.981 45 V CB 1.291 33.266 31.823 0.254 0.000 0.990 45 V HN 0.962 nan 8.190 nan 0.000 0.474 46 G N 2.689 111.493 108.800 0.007 0.000 3.222 46 G HA2 0.425 4.385 3.960 0.000 0.000 0.263 46 G HA3 0.425 4.385 3.960 0.000 0.000 0.263 46 G C 0.282 175.190 174.900 0.012 0.000 1.312 46 G CA -0.579 44.469 45.100 -0.086 0.000 0.934 46 G HN 0.541 nan 8.290 nan 0.000 0.577 47 K N -0.092 120.293 120.400 -0.025 0.000 2.015 47 K HA -0.129 4.191 4.320 0.000 0.000 0.216 47 K C 1.475 178.114 176.600 0.065 0.000 1.052 47 K CA 1.691 57.996 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 2.449 117.033 114.554 0.050 0.000 2.977 51 T HA -0.039 4.311 4.350 0.000 0.000 0.271 51 T C 1.721 176.244 174.700 -0.295 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 -1.430 119.475 121.223 -0.530 0.000 2.316 52 L HA 0.302 4.642 4.340 0.000 0.000 0.207 52 L C 1.116 177.179 176.870 -1.345 0.000 1.070 52 L CA 0.784 54.983 54.840 -1.068 0.000 0.820 52 L CB 0.148 41.252 42.059 -1.591 0.000 0.992 52 L HN 0.234 nan 8.230 nan 0.000 0.466 53 F N -0.568 119.215 119.950 -0.277 0.000 2.729 53 F HA 0.457 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 -0.064 57.781 58.000 -0.258 0.000 1.204 53 F CB 0.021 38.837 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 3.678 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 -1.555 172.817 174.900 -0.881 0.000 1.333 54 G CA -0.118 44.439 45.100 -0.904 0.000 0.904 54 G HN 0.155 nan 8.290 nan 0.000 0.569 55 P HA -0.068 nan 4.420 nan 0.000 0.230 55 P C 1.419 178.751 177.300 0.053 0.000 1.158 55 P CA 1.603 64.716 63.100 0.021 0.000 0.769 55 P CB 0.131 31.959 31.700 0.213 0.000 0.807 56 Q N 0.127 119.933 119.800 0.010 0.000 2.061 56 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 56 Q C 1.893 177.960 176.000 0.110 0.000 0.984 56 Q CA 1.612 57.451 55.803 0.061 0.000 0.846 56 Q CB -1.505 27.267 28.738 0.056 0.000 0.902 56 Q HN 0.166 nan 8.270 nan 0.000 0.421 57 F N -0.528 119.413 119.950 -0.014 0.000 2.216 57 F HA -0.107 4.420 4.527 0.000 0.000 0.300 57 F C 1.721 177.533 175.800 0.020 0.000 1.085 57 F CA 0.944 58.939 58.000 -0.007 0.000 1.326 57 F CB -0.125 38.892 39.000 0.028 0.000 1.027 57 F HN -0.030 nan 8.300 nan 0.000 0.497 58 V N 0.874 120.820 119.914 0.054 0.000 2.515 58 V HA -0.230 3.890 4.120 0.000 0.000 0.250 58 V C 2.440 178.506 176.094 -0.047 0.000 1.058 58 V CA 1.832 64.131 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 -0.135 4.205 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 1.418 57.517 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 0.607 nan 8.270 nan 0.000 0.440 60 E N 0.975 121.111 120.200 -0.107 0.000 2.051 60 E HA -0.169 4.181 4.350 0.000 0.000 0.192 60 E C 2.099 178.592 176.600 -0.177 0.000 0.991 60 E CA 1.121 57.440 56.400 -0.136 0.000 0.799 60 E CB -0.134 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 0.629 121.656 121.223 -0.328 0.000 2.131 61 L HA -0.222 4.118 4.340 0.000 0.000 0.210 61 L C 2.452 179.307 176.870 -0.026 0.000 1.092 61 L CA 1.148 55.825 54.840 -0.272 0.000 0.759 61 L CB -0.382 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 -0.699 119.089 119.800 -0.021 0.000 2.187 62 Q HA -0.192 4.148 4.340 0.000 0.000 0.199 62 Q C 2.206 178.232 176.000 0.044 0.000 0.957 62 Q CA 0.730 56.560 55.803 0.046 0.000 0.857 62 Q CB 0.074 28.837 28.738 0.042 0.000 0.929 62 Q HN 0.308 nan 8.270 nan 0.000 0.453 63 Q N 0.872 120.682 119.800 0.017 0.000 2.170 63 Q HA -0.097 4.243 4.340 0.000 0.000 0.203 63 Q C 1.204 177.221 176.000 0.029 0.000 0.976 63 Q CA 1.389 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 -1.642 118.898 120.500 0.068 0.000 2.313 64 R HA 0.164 4.505 4.340 0.000 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 0.276 30.719 30.300 0.239 0.000 0.955 64 R HN 0.400 nan 8.270 nan 0.000 0.481 65 G N 0.479 109.309 108.800 0.050 0.000 2.217 65 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 65 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 65 G C 0.164 175.021 174.900 -0.072 0.000 0.990 65 G CA -0.323 44.745 45.100 -0.054 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 0.508 5.035 4.527 0.000 0.000 0.323 66 F C 0.725 176.472 175.800 -0.088 0.000 1.192 66 F CA -0.311 57.639 58.000 -0.084 0.000 1.252 66 F CB 0.396 39.353 39.000 -0.071 0.000 1.214 66 F HN -0.115 nan 8.300 nan 0.000 0.578 67 D N 1.755 122.190 120.400 0.059 0.000 2.280 67 D HA 0.312 4.953 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 -0.077 53.882 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 2.100 122.794 120.570 0.207 0.000 2.498 68 I HA 0.319 4.489 4.170 0.000 0.000 0.301 68 I C -0.151 176.229 176.117 0.439 0.000 0.984 68 I CA -0.917 60.529 61.300 0.243 0.000 1.204 68 I CB 0.804 38.898 38.000 0.157 0.000 1.362 68 I HN 0.213 nan 8.210 nan 0.000 0.471 69 F N 7.282 127.353 119.950 0.201 0.000 2.366 69 F HA 0.426 4.953 4.527 0.000 0.000 0.366 69 F C -0.878 174.934 175.800 0.019 0.000 1.096 69 F CA -1.788 56.303 58.000 0.151 0.000 1.060 69 F CB 0.913 40.022 39.000 0.181 0.000 1.282 69 F HN 0.252 nan 8.300 nan 0.000 0.450 70 L N 6.244 127.505 121.223 0.063 0.000 2.407 70 L HA 0.240 4.580 4.340 0.000 0.000 0.282 70 L C -0.499 176.029 176.870 -0.570 0.000 1.110 70 L CA 0.353 55.049 54.840 -0.239 0.000 0.863 70 L CB -0.052 41.896 42.059 -0.186 0.000 1.207 70 L HN 0.648 nan 8.230 nan 0.000 0.454 71 D N 4.644 124.580 120.400 -0.772 0.000 2.493 71 D HA 0.226 4.866 4.640 0.000 0.000 0.235 71 D C 0.351 176.326 176.300 -0.542 0.000 1.117 71 D CA -0.037 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 2.148 123.008 121.223 -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 54.092 54.840 -0.512 0.000 0.933 72 L CB -0.048 41.608 42.059 -0.672 0.000 1.241 72 L HN 0.289 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 4.116 4.320 0.000 0.000 0.274 73 K C -0.348 176.288 176.600 0.059 0.000 0.890 73 K CA 0.369 56.509 56.287 -0.246 0.000 0.701 73 K CB -1.757 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 4.422 4.527 0.000 0.000 0.379 74 F C 1.499 177.429 175.800 0.217 0.000 1.094 74 F CA 0.285 58.343 58.000 0.095 0.000 1.300 74 F CB 0.218 39.242 39.000 0.040 0.000 1.035 74 F HN 0.352 nan 8.300 nan 0.000 0.581 75 H N 2.667 121.905 119.070 0.280 0.000 2.734 75 H HA 0.167 4.723 4.556 0.000 0.000 0.247 75 H C -1.274 174.109 175.328 0.091 0.000 1.415 75 H CA -0.661 55.489 56.048 0.169 0.000 1.514 75 H CB 0.136 29.962 29.762 0.108 0.000 1.841 75 H HN 0.682 nan 8.280 nan 0.000 0.609 76 D N 1.636 122.130 120.400 0.157 0.000 2.846 76 D HA 0.234 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 -0.486 53.534 54.000 0.033 0.000 1.091 76 D CB 2.051 42.859 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 0.251 4.421 4.170 0.000 0.000 0.286 77 I C -1.755 174.382 176.117 0.033 0.000 1.088 77 I CA -1.438 59.873 61.300 0.018 0.000 1.397 77 I CB 0.652 38.655 38.000 0.006 0.000 1.414 77 I HN 0.094 nan 8.210 nan 0.000 0.566 78 P HA -0.241 nan 4.420 nan 0.000 0.217 78 P C 1.265 178.591 177.300 0.044 0.000 1.158 78 P CA 1.777 64.901 63.100 0.040 0.000 0.887 78 P CB -0.121 31.599 31.700 0.033 0.000 0.792 79 N N -1.371 117.363 118.700 0.057 0.000 2.043 79 N HA -0.142 4.598 4.740 0.000 0.000 0.193 79 N C 1.545 177.154 175.510 0.166 0.000 1.037 79 N CA 2.119 55.239 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 0.085 nan 8.380 nan 0.000 0.422 80 T N 1.242 115.837 114.554 0.068 0.000 2.684 80 T HA -0.126 4.224 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 1.471 63.578 62.100 0.012 0.000 1.148 80 T CB -0.567 68.277 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 2.500 54.505 52.037 -0.055 0.000 0.638 81 A CB -1.442 17.584 19.000 0.043 0.000 0.831 81 A HN 0.554 nan 8.150 nan 0.000 0.450 82 A N -1.602 121.200 122.820 -0.030 0.000 1.908 82 A HA -0.247 4.073 4.320 0.000 0.000 0.218 82 A C 2.080 179.587 177.584 -0.129 0.000 1.181 82 A CA 1.802 53.797 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 -0.670 118.362 119.070 -0.063 0.000 2.353 83 H HA -0.043 4.513 4.556 0.000 0.000 0.300 83 H C 2.619 177.877 175.328 -0.116 0.000 1.090 83 H CA 1.449 57.462 56.048 -0.059 0.000 1.327 83 H CB -0.368 29.358 29.762 -0.061 0.000 1.383 83 H HN 0.546 nan 8.280 nan 0.000 0.508 84 A N 0.753 123.474 122.820 -0.165 0.000 1.858 84 A HA -0.135 4.185 4.320 0.000 0.000 0.216 84 A C 2.851 180.307 177.584 -0.214 0.000 1.190 84 A CA 1.703 53.457 52.037 -0.471 0.000 0.617 84 A CB -1.026 17.150 19.000 -1.373 0.000 0.827 84 A HN 0.199 nan 8.150 nan 0.000 0.443 85 V N -0.076 119.788 119.914 -0.084 0.000 2.282 85 V HA -0.328 3.792 4.120 0.000 0.000 0.249 85 V C 3.054 179.140 176.094 -0.013 0.000 1.057 85 V CA 2.255 64.622 62.300 0.111 0.000 1.032 85 V CB -1.195 30.674 31.823 0.077 0.000 0.645 85 V HN 0.648 nan 8.190 nan 0.000 0.447 86 A N -0.455 122.346 122.820 -0.032 0.000 1.969 86 A HA -0.056 4.264 4.320 0.000 0.000 0.218 86 A C 2.387 179.953 177.584 -0.031 0.000 1.169 86 A CA 1.850 53.860 52.037 -0.044 0.000 0.635 86 A CB -0.665 18.441 19.000 0.176 0.000 0.810 86 A HN 0.603 nan 8.150 nan 0.000 0.445 87 A N -0.196 122.644 122.820 0.033 0.000 1.972 87 A HA 0.182 4.502 4.320 0.000 0.000 0.219 87 A C 2.418 180.032 177.584 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 -0.156 122.683 122.820 0.031 0.000 1.872 88 A HA 0.266 4.587 4.320 0.000 0.000 0.214 88 A C 2.476 180.000 177.584 -0.100 0.000 1.187 88 A CA 1.675 53.722 52.037 0.017 0.000 0.614 88 A CB -1.012 18.022 19.000 0.056 0.000 0.826 88 A HN 1.055 nan 8.150 nan 0.000 0.442 89 A N -0.136 122.505 122.820 -0.297 0.000 2.024 89 A HA -0.209 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 1.876 53.550 52.037 -0.605 0.000 0.643 89 A CB -0.502 17.547 19.000 -1.585 0.000 0.806 89 A HN 0.500 nan 8.150 nan 0.000 0.451 90 D N -0.402 119.911 120.400 -0.145 0.000 2.149 90 D HA -0.052 4.589 4.640 0.000 0.000 0.201 90 D C 1.871 178.215 176.300 0.074 0.000 0.972 90 D CA 0.653 54.703 54.000 0.084 0.000 0.835 90 D CB -0.194 40.696 40.800 0.149 0.000 0.966 90 D HN 0.435 nan 8.370 nan 0.000 0.476 91 L N -0.024 121.235 121.223 0.060 0.000 2.191 91 L HA -0.110 4.230 4.340 0.000 0.000 0.212 91 L C 1.567 178.481 176.870 0.075 0.000 1.103 91 L CA 1.271 56.164 54.840 0.088 0.000 0.769 91 L CB -0.122 42.009 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 0.045 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 0.205 45.338 45.100 0.054 0.000 0.641 92 G HN 0.374 nan 8.290 nan 0.000 0.527 93 V N -1.770 118.187 119.914 0.072 0.000 3.083 93 V HA 0.437 4.557 4.120 0.000 0.000 0.303 93 V C 1.096 177.267 176.094 0.129 0.000 1.151 93 V CA 0.147 62.518 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 0.958 nan 8.190 nan 0.000 0.506 97 N N 1.885 120.521 118.700 -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 1.748 121.574 119.914 -0.147 0.000 3.077 98 V HA 0.153 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 33.989 31.823 0.046 0.000 1.076 98 V HN 0.668 nan 8.190 nan 0.000 0.434 99 H N 3.050 122.080 119.070 -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 56.501 56.048 -0.196 0.000 1.406 99 H CB 2.062 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 4.159 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 -0.306 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 0.048 0.000 0.976 101 S CA 0.719 58.902 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 0.871 109.680 108.800 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 0.655 175.640 174.900 0.141 0.000 1.165 102 G CA 0.013 45.244 45.100 0.219 0.000 0.776 102 G HN 0.928 nan 8.290 nan 0.000 0.541 103 G N -1.700 107.150 108.800 0.083 0.000 2.690 103 G HA2 0.284 4.244 3.960 0.000 0.000 0.686 103 G HA3 0.284 4.244 3.960 0.000 0.000 0.686 103 G C 0.855 175.778 174.900 0.038 0.000 1.277 103 G CA -0.090 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 1.338 124.172 122.820 0.024 0.000 1.858 104 A HA 0.103 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 2.107 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 0.964 nan 8.150 nan 0.000 0.443 109 A N 1.821 124.646 122.820 0.009 0.000 1.883 109 A HA 0.278 4.599 4.320 0.000 0.000 0.217 109 A C 2.491 180.077 177.584 0.003 0.000 1.186 109 A CA 2.505 54.545 52.037 0.005 0.000 0.624 109 A CB -1.172 17.836 19.000 0.012 0.000 0.822 109 A HN 0.716 nan 8.150 nan 0.000 0.444 110 A N -0.239 122.590 122.820 0.015 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 0.014 0.000 1.190 110 A CA 2.008 54.058 52.037 0.021 0.000 0.617 110 A CB -0.608 18.420 19.000 0.046 0.000 0.827 110 A HN 0.598 nan 8.150 nan 0.000 0.443 111 R N -0.064 120.441 120.500 0.009 0.000 2.115 111 R HA -0.245 4.095 4.340 0.000 0.000 0.239 111 R C 2.072 178.381 176.300 0.015 0.000 1.133 111 R CA 2.261 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 -0.224 119.982 120.200 0.010 0.000 2.070 112 E HA -0.223 4.127 4.350 0.000 0.000 0.197 112 E C 1.929 178.547 176.600 0.029 0.000 1.004 112 E CA 1.379 57.786 56.400 0.012 0.000 0.805 112 E CB -0.236 29.464 29.700 -0.000 0.000 0.744 112 E HN 0.562 nan 8.360 nan 0.000 0.451 113 A N 0.555 123.389 122.820 0.023 0.000 2.139 113 A HA -0.174 4.146 4.320 0.000 0.000 0.221 113 A C 1.993 179.685 177.584 0.180 0.000 1.159 113 A CA 1.115 53.182 52.037 0.050 0.000 0.662 113 A CB -0.408 18.593 19.000 0.001 0.000 0.796 113 A HN 0.179 nan 8.150 nan 0.000 0.463 114 L N -1.432 119.880 121.223 0.149 0.000 2.463 114 L HA -0.014 4.326 4.340 0.000 0.000 0.219 114 L C 2.221 179.253 176.870 0.269 0.000 1.088 114 L CA 0.128 55.112 54.840 0.240 0.000 0.849 114 L CB -0.153 41.948 42.059 0.069 0.000 1.012 114 L HN 0.181 nan 8.230 nan 0.000 0.468 115 V N 0.982 120.973 119.914 0.129 0.000 2.370 115 V HA -0.228 3.892 4.120 0.000 0.000 0.252 115 V C -0.201 175.925 176.094 0.053 0.000 1.068 115 V CA 2.063 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 -0.316 0.000 1.144 116 P CA 1.408 64.382 63.100 -0.211 0.000 0.783 116 P CB -0.106 31.366 31.700 -0.380 0.000 0.771 117 F N -2.264 117.683 119.950 -0.005 0.000 2.731 117 F HA 0.322 4.849 4.527 0.000 0.000 0.298 117 F C 2.073 177.874 175.800 0.002 0.000 1.106 117 F CA 0.520 58.521 58.000 0.002 0.000 1.329 117 F CB -0.906 38.097 39.000 0.005 0.000 1.100 117 F HN -0.064 nan 8.300 nan 0.000 0.592 118 G N 1.368 110.263 108.800 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 1.306 46.459 45.100 0.089 0.000 0.979 118 G HN 0.296 nan 8.290 nan 0.000 0.549 119 K N 0.750 121.189 120.400 0.066 0.000 2.288 119 K HA 0.062 4.382 4.320 0.000 0.000 0.201 119 K C 1.744 178.382 176.600 0.063 0.000 1.048 119 K CA 1.812 58.131 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 0.347 120.803 120.400 0.093 0.000 2.340 120 D HA 0.089 4.729 4.640 0.000 0.000 0.220 120 D C -0.375 175.965 176.300 0.068 0.000 1.039 120 D CA 0.193 54.250 54.000 0.096 0.000 0.866 120 D CB 0.223 41.103 40.800 0.134 0.000 0.913 120 D HN 0.240 nan 8.370 nan 0.000 0.523 121 A N 2.515 125.370 122.820 0.058 0.000 2.440 121 A HA 0.337 4.657 4.320 0.000 0.000 0.251 121 A C -1.859 175.670 177.584 -0.091 0.000 1.089 121 A CA -0.856 51.166 52.037 -0.025 0.000 0.779 121 A CB 0.193 19.203 19.000 0.017 0.000 1.022 121 A HN -0.013 nan 8.150 nan 0.000 0.492 122 P HA 0.268 nan 4.420 nan 0.000 0.275 122 P C -0.671 176.479 177.300 -0.251 0.000 1.266 122 P CA -0.388 62.591 63.100 -0.201 0.000 0.793 122 P CB 0.512 32.104 31.700 -0.179 0.000 1.074 123 L N 0.416 121.394 121.223 -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 0.211 41.883 42.059 -0.645 0.000 1.142 123 L HN 0.240 nan 8.230 nan 0.000 0.443 124 L N 5.465 126.564 121.223 -0.207 0.000 2.265 124 L HA 0.559 4.899 4.340 0.000 0.000 0.289 124 L C -0.704 176.081 176.870 -0.143 0.000 1.033 124 L CA 0.142 54.895 54.840 -0.145 0.000 0.814 124 L CB 0.819 42.830 42.059 -0.080 0.000 1.203 124 L HN 0.338 nan 8.230 nan 0.000 0.423 125 I N 4.284 124.757 120.570 -0.161 0.000 2.689 125 I HA 0.765 4.935 4.170 0.000 0.000 0.299 125 I C -0.263 175.781 176.117 -0.122 0.000 1.059 125 I CA -0.434 60.766 61.300 -0.167 0.000 1.055 125 I CB 2.116 39.957 38.000 -0.264 0.000 1.243 125 I HN 0.642 nan 8.210 nan 0.000 0.425 126 A N 4.516 127.268 122.820 -0.114 0.000 2.330 126 A HA 0.794 5.114 4.320 0.000 0.000 0.327 126 A C -0.743 176.758 177.584 -0.140 0.000 1.155 126 A CA -0.678 51.293 52.037 -0.110 0.000 0.803 126 A CB 1.071 20.030 19.000 -0.069 0.000 1.208 126 A HN 0.445 nan 8.150 nan 0.000 0.477 127 V N 3.081 122.875 119.914 -0.200 0.000 2.508 127 V HA 0.235 4.356 4.120 0.000 0.000 0.281 127 V C 1.541 177.561 176.094 -0.123 0.000 1.041 127 V CA 0.687 62.861 62.300 -0.210 0.000 1.016 127 V CB 0.604 32.162 31.823 -0.442 0.000 0.984 127 V HN 1.215 nan 8.190 nan 0.000 0.478 128 T N 3.613 118.130 114.554 -0.063 0.000 3.259 128 T HA 0.173 4.523 4.350 0.000 0.000 0.190 128 T C 0.459 175.150 174.700 -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 2.737 122.671 119.914 0.032 0.000 2.427 129 V HA 0.424 4.544 4.120 0.000 0.000 0.286 129 V C 0.211 176.358 176.094 0.089 0.000 1.034 129 V CA -1.009 61.350 62.300 0.099 0.000 0.893 129 V CB 1.184 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 3.979 125.266 121.223 0.107 0.000 2.453 130 L HA 0.086 4.426 4.340 0.000 0.000 0.272 130 L C 2.040 178.947 176.870 0.061 0.000 1.182 130 L CA 0.216 55.103 54.840 0.080 0.000 0.858 130 L CB 1.122 43.239 42.059 0.097 0.000 1.120 130 L HN 0.984 nan 8.230 nan 0.000 0.474 131 T N -1.664 112.915 114.554 0.042 0.000 2.869 131 T HA -0.117 4.234 4.350 0.000 0.000 0.270 131 T C 1.080 175.799 174.700 0.032 0.000 1.082 131 T CA 0.844 62.963 62.100 0.032 0.000 1.123 131 T CB -0.240 68.642 68.868 0.023 0.000 0.856 131 T HN 0.688 nan 8.240 nan 0.000 0.499 135 A N 0.607 123.445 122.820 0.029 0.000 2.032 135 A HA -0.220 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 2.465 54.514 52.037 0.021 0.000 0.645 135 A CB -0.812 18.199 19.000 0.019 0.000 0.807 135 A HN 0.552 nan 8.150 nan 0.000 0.453 136 S N 0.075 115.782 115.700 0.012 0.000 2.423 136 S HA -0.158 4.312 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 1.507 59.712 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 1.694 122.102 120.400 0.014 0.000 2.201 137 D HA 0.190 4.831 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 0.534 54.544 54.000 0.016 0.000 0.861 137 D CB -0.296 40.520 40.800 0.027 0.000 0.997 137 D HN 0.287 nan 8.370 nan 0.000 0.486 138 L N 0.527 121.756 121.223 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 55.094 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 0.159 120.062 119.914 -0.018 0.000 2.427 139 V HA -0.252 3.868 4.120 0.000 0.000 0.248 139 V C 1.898 177.982 176.094 -0.018 0.000 1.051 139 V CA 1.874 64.162 62.300 -0.020 0.000 1.048 139 V CB -0.254 31.562 31.823 -0.011 0.000 0.666 139 V HN 0.463 nan 8.190 nan 0.000 0.456 140 D N 0.169 120.563 120.400 -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 -0.398 120.814 121.223 -0.019 0.000 2.365 141 L HA 0.506 4.846 4.340 0.000 0.000 0.267 141 L C 1.417 178.264 176.870 -0.039 0.000 1.033 141 L CA -1.191 53.634 54.840 -0.025 0.000 0.802 141 L CB 0.900 42.943 42.059 -0.028 0.000 1.267 141 L HN -0.157 nan 8.230 nan 0.000 0.457 145 L N 2.978 124.172 121.223 -0.048 0.000 2.132 145 L HA 0.508 4.848 4.340 0.000 0.000 0.165 145 L C 1.242 178.122 176.870 0.016 0.000 0.732 145 L CA 1.364 56.200 54.840 -0.006 0.000 1.319 145 L CB -0.966 41.090 42.059 -0.006 0.000 1.395 145 L HN 0.799 nan 8.230 nan 0.000 0.421 146 S N -2.929 112.809 115.700 0.063 0.000 2.588 146 S HA 0.422 4.893 4.470 0.000 0.000 0.269 146 S C -2.448 172.230 174.600 0.129 0.000 1.157 146 S CA -1.045 57.198 58.200 0.072 0.000 0.824 146 S CB 1.687 64.923 63.200 0.060 0.000 1.126 146 S HN 0.177 nan 8.310 nan 0.000 0.464 147 P HA -0.162 nan 4.420 nan 0.000 0.203 147 P C 1.827 179.218 177.300 0.152 0.000 1.087 147 P CA 2.764 65.945 63.100 0.135 0.000 0.952 147 P CB -0.422 31.325 31.700 0.078 0.000 0.758 148 A N -0.437 122.436 122.820 0.089 0.000 1.929 148 A HA -0.348 3.972 4.320 0.000 0.000 0.221 148 A C 2.056 179.743 177.584 0.173 0.000 1.211 148 A CA 2.730 54.812 52.037 0.075 0.000 0.657 148 A CB -1.800 17.211 19.000 0.018 0.000 0.827 148 A HN 0.217 nan 8.150 nan 0.000 0.462 149 D N -1.781 118.720 120.400 0.168 0.000 2.095 149 D HA -0.187 4.453 4.640 0.000 0.000 0.192 149 D C 1.790 178.254 176.300 0.273 0.000 0.990 149 D CA 1.860 55.979 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 1.877 122.247 120.300 0.117 0.000 2.040 150 Y HA -0.316 4.234 4.550 0.000 0.000 0.275 150 Y C 2.361 178.354 175.900 0.156 0.000 1.171 150 Y CA 1.685 59.853 58.100 0.114 0.000 1.123 150 Y CB -0.999 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 3.974 4.320 0.000 0.000 0.220 151 A C 2.300 180.026 177.584 0.238 0.000 1.185 151 A CA 2.274 54.390 52.037 0.133 0.000 0.639 151 A CB -1.092 18.081 19.000 0.289 0.000 0.820 151 A HN 0.695 nan 8.150 nan 0.000 0.451 152 E N -0.677 119.773 120.200 0.417 0.000 2.051 152 E HA -0.254 4.096 4.350 0.000 0.000 0.192 152 E C 2.303 178.954 176.600 0.086 0.000 0.991 152 E CA 1.299 57.866 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 2.325 178.595 176.300 -0.051 0.000 1.137 153 R CA 1.568 57.698 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 0.882 122.006 121.223 -0.166 0.000 1.989 154 L HA -0.160 4.180 4.340 0.000 0.000 0.211 154 L C 2.660 179.427 176.870 -0.172 0.000 1.071 154 L CA 2.230 56.952 54.840 -0.197 0.000 0.749 154 L CB -1.059 40.821 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 4.087 4.320 0.000 0.000 0.219 155 A C 2.500 179.791 177.584 -0.488 0.000 1.182 155 A CA 2.183 53.995 52.037 -0.376 0.000 0.633 155 A CB -1.016 17.528 19.000 -0.761 0.000 0.819 155 A HN 0.431 nan 8.150 nan 0.000 0.448 156 A N -0.720 121.948 122.820 -0.254 0.000 1.877 156 A HA -0.033 4.288 4.320 0.000 0.000 0.216 156 A C 2.120 179.600 177.584 -0.173 0.000 1.186 156 A CA 1.740 53.708 52.037 -0.116 0.000 0.620 156 A CB -0.643 18.416 19.000 0.100 0.000 0.822 156 A HN 0.685 nan 8.150 nan 0.000 0.443 157 L N -0.044 121.106 121.223 -0.121 0.000 2.083 157 L HA -0.113 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 41.005 42.059 -0.059 0.000 0.899 157 L HN 0.392 nan 8.230 nan 0.000 0.433 158 T N -1.188 113.270 114.554 -0.159 0.000 2.821 158 T HA -0.227 4.123 4.350 0.000 0.000 0.267 158 T C 1.681 176.234 174.700 -0.245 0.000 1.046 158 T CA 1.499 63.525 62.100 -0.123 0.000 1.139 158 T CB -0.109 68.751 68.868 -0.013 0.000 0.871 158 T HN 0.419 nan 8.240 nan 0.000 0.454 159 Q N 1.572 121.055 119.800 -0.529 0.000 1.975 159 Q HA -0.113 4.227 4.340 0.000 0.000 0.205 159 Q C 2.144 177.916 176.000 -0.380 0.000 0.990 159 Q CA 1.737 57.063 55.803 -0.794 0.000 0.845 159 Q CB -0.176 28.029 28.738 -0.888 0.000 0.913 159 Q HN 0.401 nan 8.270 nan 0.000 0.420 160 K N -0.574 119.675 120.400 -0.251 0.000 2.089 160 K HA -0.194 4.126 4.320 0.000 0.000 0.210 160 K C 2.151 178.683 176.600 -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 -0.034 119.201 119.300 -0.109 0.000 2.491 161 C HA 0.075 4.536 4.460 0.000 0.000 0.277 161 C C 1.583 176.532 174.990 -0.068 0.000 1.455 161 C CA 0.563 59.538 59.018 -0.071 0.000 1.758 161 C CB -1.269 26.440 27.740 -0.052 0.000 1.745 161 C HN 0.813 nan 8.230 nan 0.000 0.558 162 G N -0.184 108.557 108.800 -0.099 0.000 2.141 162 G HA2 -0.178 3.782 3.960 0.000 0.000 0.231 162 G HA3 -0.178 3.782 3.960 0.000 0.000 0.231 162 G C 0.037 174.906 174.900 -0.051 0.000 0.984 162 G CA -0.366 44.687 45.100 -0.078 0.000 0.660 162 G HN 0.436 nan 8.290 nan 0.000 0.525 163 L N 0.520 121.719 121.223 -0.041 0.000 2.464 163 L HA 0.227 4.567 4.340 0.000 0.000 0.264 163 L C 1.336 178.258 176.870 0.086 0.000 1.199 163 L CA 0.225 55.073 54.840 0.013 0.000 0.818 163 L CB 0.283 42.361 42.059 0.031 0.000 1.102 163 L HN 0.044 nan 8.230 nan 0.000 0.473 164 D N 0.780 121.214 120.400 0.056 0.000 2.149 164 D HA 0.060 4.701 4.640 0.000 0.000 0.201 164 D C 0.880 177.261 176.300 0.135 0.000 0.972 164 D CA 0.877 54.919 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 4.477 3.960 0.000 0.000 0.307 165 G HA3 0.517 4.477 3.960 0.000 0.000 0.307 165 G C -1.677 172.860 174.900 -0.605 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 -1.378 118.079 119.914 -0.761 0.000 3.159 166 V HA 0.742 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 -0.641 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 2.516 122.349 119.914 -0.134 0.000 2.448 167 V HA 0.749 4.869 4.120 0.000 0.000 0.295 167 V C -0.240 175.854 176.094 0.001 0.000 1.025 167 V CA -0.171 62.091 62.300 -0.064 0.000 0.859 167 V CB 1.211 33.004 31.823 -0.049 0.000 0.988 167 V HN 1.210 nan 8.190 nan 0.000 0.431 168 C N 1.871 121.188 119.300 0.028 0.000 3.293 168 C HA 0.800 5.261 4.460 0.000 0.000 0.362 168 C C 0.074 175.069 174.990 0.007 0.000 1.539 168 C CA -0.927 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 -0.021 115.667 115.700 -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 1.956 nan 8.310 nan 0.000 0.527 170 A N 3.185 125.981 122.820 -0.039 0.000 2.172 170 A HA -0.012 4.308 4.320 0.000 0.000 0.216 170 A C 1.722 179.262 177.584 -0.074 0.000 1.154 170 A CA 0.878 52.889 52.037 -0.044 0.000 0.701 170 A CB -0.448 18.541 19.000 -0.018 0.000 0.789 170 A HN 0.918 nan 8.150 nan 0.000 0.465 171 Q N -0.791 118.958 119.800 -0.085 0.000 2.329 171 Q HA 0.011 4.352 4.340 0.000 0.000 0.208 171 Q C 0.153 176.053 176.000 -0.167 0.000 0.934 171 Q CA 0.617 56.363 55.803 -0.095 0.000 0.951 171 Q CB 0.070 28.769 28.738 -0.066 0.000 1.017 171 Q HN 0.760 nan 8.270 nan 0.000 0.490 172 E N -0.964 119.075 120.200 -0.268 0.000 2.665 172 E HA 0.144 4.494 4.350 0.000 0.000 0.225 172 E C 1.129 177.425 176.600 -0.508 0.000 0.922 172 E CA 0.278 56.352 56.400 -0.544 0.000 1.242 172 E CB 0.449 29.580 29.700 -0.948 0.000 1.197 172 E HN 0.239 nan 8.360 nan 0.000 0.581 173 A N 0.882 123.565 122.820 -0.227 0.000 2.234 173 A HA -0.093 4.227 4.320 0.000 0.000 0.216 173 A C 1.852 179.441 177.584 0.010 0.000 1.167 173 A CA 1.228 53.233 52.037 -0.053 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 -1.258 118.635 119.914 -0.034 0.000 2.599 174 V HA 0.010 4.130 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 1.069 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 -0.299 120.209 120.500 0.013 0.000 2.127 175 R HA -0.113 4.227 4.340 0.000 0.000 0.238 175 R C 2.217 178.653 176.300 0.226 0.000 1.134 175 R CA 1.778 57.922 56.100 0.073 0.000 0.975 175 R CB -0.243 30.089 30.300 0.053 0.000 0.865 175 R HN 0.537 nan 8.270 nan 0.000 0.447 176 F N 0.141 120.126 119.950 0.059 0.000 2.059 176 F HA -0.141 4.386 4.527 0.000 0.000 0.289 176 F C 2.399 178.311 175.800 0.187 0.000 1.128 176 F CA 0.317 58.435 58.000 0.197 0.000 1.181 176 F CB -0.218 39.001 39.000 0.366 0.000 1.012 176 F HN -0.050 nan 8.300 nan 0.000 0.473 177 K N 0.900 121.531 120.400 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 -0.195 119.667 119.800 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 2.291 58.108 55.803 0.023 0.000 0.839 178 Q CB -0.579 28.164 28.738 0.010 0.000 0.904 178 Q HN 0.076 nan 8.270 nan 0.000 0.427 179 V N 0.260 120.054 119.914 -0.199 0.000 2.867 179 V HA -0.111 4.009 4.120 0.000 0.000 0.260 179 V C 1.129 176.871 176.094 -0.586 0.000 1.099 179 V CA 1.444 63.459 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 -0.313 119.689 119.950 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 -0.001 58.044 58.000 0.075 0.000 1.224 180 F CB -0.114 39.016 39.000 0.217 0.000 1.060 180 F HN 0.193 nan 8.300 nan 0.000 0.584 181 G N 0.840 109.772 108.800 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 0.275 175.281 174.900 0.178 0.000 1.389 181 G CA -0.560 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 -0.002 119.868 119.800 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 1.747 57.609 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 0.138 120.418 120.200 0.134 0.000 2.016 183 E HA -0.038 4.313 4.350 0.000 0.000 0.190 183 E C 0.293 177.018 176.600 0.209 0.000 0.985 183 E CA 0.052 56.534 56.400 0.137 0.000 0.802 183 E CB -0.331 29.436 29.700 0.111 0.000 0.762 183 E HN 0.336 nan 8.360 nan 0.000 0.448 184 F N 3.246 123.221 119.950 0.041 0.000 2.506 184 F HA -0.050 4.477 4.527 0.000 0.000 0.353 184 F C 0.547 176.363 175.800 0.027 0.000 1.194 184 F CA -0.334 57.669 58.000 0.005 0.000 1.048 184 F CB 0.070 39.068 39.000 -0.003 0.000 1.160 184 F HN -0.271 nan 8.300 nan 0.000 0.598 185 K N 6.705 127.074 120.400 -0.052 0.000 2.436 185 K HA 0.225 4.545 4.320 0.000 0.000 0.275 185 K C -0.569 175.871 176.600 -0.266 0.000 0.999 185 K CA -0.003 56.227 56.287 -0.096 0.000 0.980 185 K CB 0.934 33.421 32.500 -0.022 0.000 0.919 185 K HN 0.612 nan 8.250 nan 0.000 0.484 186 L N 2.663 123.828 121.223 -0.098 0.000 2.362 186 L HA 0.438 4.778 4.340 0.000 0.000 0.275 186 L C -0.753 176.124 176.870 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 1.509 121.408 119.914 -0.025 0.000 2.407 187 V HA 0.435 4.555 4.120 0.000 0.000 0.291 187 V C -0.044 176.069 176.094 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 4.438 119.028 114.554 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 71.309 68.868 0.026 0.000 0.934 188 T HN 0.398 nan 8.240 nan 0.000 0.440 189 P HA 0.673 nan 4.420 nan 0.000 0.328 189 P C 0.505 177.825 177.300 0.033 0.000 1.288 189 P CA -0.297 62.835 63.100 0.053 0.000 0.786 189 P CB 0.398 32.131 31.700 0.056 0.000 1.388 190 G N -0.391 108.426 108.800 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 -0.460 174.449 174.900 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 0.293 176.420 176.117 0.017 0.000 1.031 191 I CA -0.671 60.642 61.300 0.021 0.000 1.180 191 I CB 1.005 39.023 38.000 0.031 0.000 1.336 191 I HN 0.107 nan 8.210 nan 0.000 0.467 192 R N 7.709 128.216 120.500 0.012 0.000 2.246 192 R HA 0.390 4.730 4.340 0.000 0.000 0.332 192 R C -2.480 173.826 176.300 0.010 0.000 0.974 192 R CA -1.740 54.366 56.100 0.009 0.000 0.837 192 R CB 1.632 31.936 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 -0.439 62.669 63.100 0.013 0.000 1.001 193 P CB 0.476 32.187 31.700 0.018 0.000 1.332 194 Q N 2.203 122.008 119.800 0.007 0.000 3.174 194 Q HA -0.221 4.119 4.340 0.000 0.000 0.153 194 Q C 0.572 176.576 176.000 0.006 0.000 1.698 194 Q CA 1.016 56.822 55.803 0.006 0.000 0.327 194 Q CB -1.759 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 0.241 45.343 45.100 0.003 0.000 0.869 195 G HN 1.119 nan 8.290 nan 0.000 0.502 196 S N -0.890 114.812 115.700 0.003 0.000 2.561 196 S HA 0.536 5.006 4.470 0.000 0.000 0.303 196 S C 0.020 174.620 174.600 -0.001 0.000 1.110 196 S CA -0.512 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 2.838 123.035 120.200 -0.004 0.000 2.465 197 E HA 0.310 4.660 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 0.872 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 3.980 126.798 122.820 -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 0.244 109.040 108.800 -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 1.131 121.529 120.400 -0.003 0.000 2.371 200 D HA 0.092 4.732 4.640 0.000 0.000 0.221 200 D C 1.183 177.487 176.300 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 0.089 119.892 119.800 0.005 0.000 2.392 201 Q HA 0.163 4.503 4.340 0.000 0.000 0.262 201 Q C 0.721 176.726 176.000 0.009 0.000 1.003 201 Q CA 0.209 56.017 55.803 0.008 0.000 0.888 201 Q CB 0.918 29.659 28.738 0.005 0.000 1.260 201 Q HN -0.070 nan 8.270 nan 0.000 0.435 202 R N 1.712 122.218 120.500 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 0.126 56.233 56.100 0.011 0.000 1.119 202 R CB -0.264 30.045 30.300 0.015 0.000 1.357 202 R HN 0.503 nan 8.270 nan 0.000 0.449 203 R N 2.251 122.757 120.500 0.009 0.000 3.491 203 R HA 0.190 4.531 4.340 0.000 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 -0.865 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 1.649 64.759 63.100 0.017 0.000 0.887 207 P CB 0.073 31.786 31.700 0.021 0.000 0.792 208 E N 0.245 120.450 120.200 0.007 0.000 2.002 208 E HA -0.249 4.102 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 28.269 29.700 0.003 0.000 0.788 208 E HN 0.525 nan 8.360 nan 0.000 0.477 209 Q N 0.850 120.649 119.800 -0.000 0.000 2.325 209 Q HA -0.118 4.223 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 1.684 57.485 55.803 -0.003 0.000 0.887 209 Q CB -0.444 28.292 28.738 -0.004 0.000 0.915 209 Q HN 0.251 nan 8.270 nan 0.000 0.440 210 A N 1.870 124.689 122.820 -0.002 0.000 1.840 210 A HA -0.114 4.206 4.320 0.000 0.000 0.214 210 A C 2.101 179.682 177.584 -0.004 0.000 1.198 210 A CA 1.172 53.209 52.037 -0.002 0.000 0.608 210 A CB -0.719 18.285 19.000 0.007 0.000 0.839 210 A HN 0.378 nan 8.150 nan 0.000 0.443 211 L N 0.556 121.777 121.223 -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 2.430 57.264 54.840 -0.011 0.000 0.773 211 L CB -0.818 41.234 42.059 -0.011 0.000 0.906 211 L HN 0.311 nan 8.230 nan 0.000 0.439 212 S N 0.085 115.781 115.700 -0.007 0.000 2.345 212 S HA -0.091 4.379 4.470 0.000 0.000 0.220 212 S C 2.092 176.689 174.600 -0.006 0.000 1.031 212 S CA 1.107 59.303 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 0.483 123.298 122.820 -0.007 0.000 2.076 213 A HA 0.278 4.598 4.320 0.000 0.000 0.220 213 A C 1.806 179.392 177.584 0.004 0.000 1.160 213 A CA 1.583 53.617 52.037 -0.006 0.000 0.653 213 A CB -0.921 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 -0.020 3.940 3.960 0.000 0.000 0.186 214 G HA3 -0.020 3.940 3.960 0.000 0.000 0.186 214 G C 0.397 175.298 174.900 0.002 0.000 1.000 214 G CA 0.321 45.423 45.100 0.004 0.000 0.664 214 G HN 1.812 nan 8.290 nan 0.000 0.513 215 V N -0.758 119.155 119.914 -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 1.469 63.770 62.300 0.002 0.000 1.199 215 V CB 0.762 32.592 31.823 0.012 0.000 0.900 215 V HN 0.207 nan 8.190 nan 0.000 0.494 216 D N 2.876 123.258 120.400 -0.030 0.000 2.123 216 D HA 0.141 4.781 4.640 0.000 0.000 0.200 216 D C -0.126 175.932 176.300 -0.403 0.000 0.976 216 D CA 2.009 55.901 54.000 -0.180 0.000 0.831 216 D CB -0.038 40.745 40.800 -0.027 0.000 0.974 216 D HN 0.773 nan 8.370 nan 0.000 0.469 220 I N 3.766 124.381 120.570 0.077 0.000 2.339 220 I HA 0.731 4.901 4.170 0.000 0.000 0.290 220 I C 1.117 177.251 176.117 0.029 0.000 0.994 220 I CA 0.741 62.072 61.300 0.051 0.000 1.191 220 I CB 1.701 39.736 38.000 0.059 0.000 1.343 220 I HN 0.674 nan 8.210 nan 0.000 0.458 221 G N 4.916 113.720 108.800 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 1.321 176.185 174.900 -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 0.962 121.425 120.500 -0.061 0.000 2.081 222 R HA -0.031 4.309 4.340 0.000 0.000 0.235 222 R C -0.017 176.254 176.300 -0.047 0.000 1.131 222 R CA 1.609 57.663 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 1.100 178.410 177.300 0.017 0.000 1.155 223 P CA 1.405 64.506 63.100 0.002 0.000 0.880 223 P CB 0.096 31.803 31.700 0.013 0.000 0.790 224 V N -1.314 118.611 119.914 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 0.039 0.000 1.046 224 V CA 2.288 64.626 62.300 0.064 0.000 1.065 224 V CB -1.464 30.420 31.823 0.101 0.000 0.703 224 V HN 0.263 nan 8.190 nan 0.000 0.464 225 T N -2.673 111.835 114.554 -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 0.468 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 4.655 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 -0.285 174.344 174.600 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 2.718 122.656 119.914 0.039 0.000 2.843 228 V HA 0.132 4.252 4.120 0.000 0.000 0.305 228 V C 0.446 176.576 176.094 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 -1.336 175.022 176.300 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 64.873 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 4.026 4.320 0.000 0.000 0.220 231 A C 2.513 180.100 177.584 0.005 0.000 1.185 231 A CA 2.561 54.559 52.037 -0.066 0.000 0.639 231 A CB -1.677 17.250 19.000 -0.122 0.000 0.820 231 A HN 0.174 nan 8.150 nan 0.000 0.451 232 Q N -0.590 119.227 119.800 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 2.667 58.488 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 1.628 116.224 114.554 0.069 0.000 2.822 233 T HA -0.161 4.190 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 63.253 62.100 0.074 0.000 1.131 233 T CB -0.243 68.677 68.868 0.087 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 0.103 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 -0.178 120.246 120.400 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 1.582 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 4.129 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 1.951 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 3.828 4.170 0.000 0.000 0.252 237 I C 2.229 178.364 176.117 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 1.345 120.064 118.700 0.031 0.000 2.047 238 N HA -0.125 4.616 4.740 0.000 0.000 0.193 238 N C 2.054 177.571 175.510 0.012 0.000 1.055 238 N CA 1.776 54.839 53.050 0.022 0.000 0.847 238 N CB -0.432 38.067 38.487 0.020 0.000 1.038 238 N HN 0.340 nan 8.380 nan 0.000 0.427 239 A N 1.229 124.056 122.820 0.011 0.000 1.903 239 A HA -0.206 4.114 4.320 0.000 0.000 0.219 239 A C 2.456 180.044 177.584 0.006 0.000 1.191 239 A CA 2.442 54.483 52.037 0.006 0.000 0.638 239 A CB -1.051 17.953 19.000 0.006 0.000 0.823 239 A HN 0.383 nan 8.150 nan 0.000 0.451 240 S N -0.267 115.439 115.700 0.010 0.000 2.413 240 S HA -0.162 4.308 4.470 0.000 0.000 0.237 240 S C 1.036 175.640 174.600 0.007 0.000 1.044 240 S CA 1.462 59.668 58.200 0.009 0.000 1.024 240 S CB -0.495 62.713 63.200 0.014 0.000 0.829 240 S HN 0.485 nan 8.310 nan 0.000 0.475 241 L N 1.553 122.780 121.223 0.007 0.000 3.035 241 L HA 0.312 4.653 4.340 0.000 0.000 0.232 241 L C 0.335 177.203 176.870 -0.003 0.000 1.341 241 L CA -0.097 54.745 54.840 0.002 0.000 1.177 241 L CB -0.412 41.649 42.059 0.004 0.000 1.555 241 L HN 0.250 nan 8.230 nan 0.000 0.473 242 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 242 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 242 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 242 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 242 Q HN 0.000 nan 8.270 nan 0.000 0.481