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 2qqb_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLVDTTEAYL RTIYELEEEG VTPLRARIAE RLEQSGPTVS QTVARMERDG DATA SEQUENCE LVVVASDRSL QMTPTGRTLA TAVMRKHRLA ERLLTDIIGL DINKVHDEAD DATA SEQUENCE RWEHVMSDEV ERRLVKVLKD VSRSPFGNPI PGLDELGXXX XXXXXXGTRV DATA SEQUENCE IDAATSMPRK VRIVQINEIF QVETDQFTQL LDADIRVGSE VEIVDRXGHI DATA SEQUENCE TLSHNGKDVE LLDDLAHTIR IEEL 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.312 176.300 0.021 0.000 2.045 3 D CA 0.000 54.013 54.000 0.021 0.000 0.868 3 D CB 0.000 40.807 40.800 0.012 0.000 0.688 4 L N 1.013 122.239 121.223 0.005 0.000 2.549 4 L HA 0.103 4.442 4.340 -0.002 0.000 0.229 4 L C 1.549 178.334 176.870 -0.142 0.000 1.158 4 L CA 1.116 55.945 54.840 -0.017 0.000 0.842 4 L CB -0.389 41.675 42.059 0.009 0.000 0.952 4 L HN 0.513 nan 8.230 nan 0.000 0.452 5 V N -2.317 117.530 119.914 -0.111 0.000 0.595 5 V HA -0.459 3.660 4.120 -0.002 0.000 0.092 5 V C 0.669 176.615 176.094 -0.247 0.000 1.786 5 V CA 2.107 64.319 62.300 -0.148 0.000 3.384 5 V CB -0.882 30.912 31.823 -0.049 0.000 0.670 5 V HN 0.578 nan 8.190 nan 0.000 0.691 6 D N -0.808 119.261 120.400 -0.553 0.000 2.505 6 D HA 0.428 5.066 4.640 -0.002 0.000 0.250 6 D C 0.792 176.938 176.300 -0.257 0.000 1.164 6 D CA 0.504 54.289 54.000 -0.358 0.000 0.870 6 D CB 2.078 42.727 40.800 -0.252 0.000 1.160 6 D HN 0.348 nan 8.370 nan 0.000 0.549 7 T N 1.977 116.456 114.554 -0.125 0.000 2.701 7 T HA -0.107 4.241 4.350 -0.002 0.000 0.263 7 T C 1.785 176.462 174.700 -0.039 0.000 1.040 7 T CA 1.420 63.488 62.100 -0.053 0.000 1.147 7 T CB 0.020 68.825 68.868 -0.104 0.000 0.865 7 T HN 0.420 nan 8.240 nan 0.000 0.426 8 T N 2.101 116.587 114.554 -0.113 0.000 2.684 8 T HA -0.121 4.228 4.350 -0.002 0.000 0.267 8 T C 1.968 176.706 174.700 0.062 0.000 1.036 8 T CA 1.377 63.421 62.100 -0.093 0.000 1.148 8 T CB -0.318 68.506 68.868 -0.072 0.000 0.863 8 T HN 0.516 nan 8.240 nan 0.000 0.436 9 E N 0.891 121.140 120.200 0.082 0.000 2.051 9 E HA -0.106 4.243 4.350 -0.002 0.000 0.192 9 E C 2.641 179.386 176.600 0.241 0.000 0.991 9 E CA 0.922 57.427 56.400 0.175 0.000 0.799 9 E CB -0.324 29.543 29.700 0.278 0.000 0.748 9 E HN 0.456 nan 8.360 nan 0.000 0.449 10 A N 1.084 124.060 122.820 0.260 0.000 1.909 10 A HA -0.276 4.043 4.320 -0.002 0.000 0.221 10 A C 2.007 179.723 177.584 0.220 0.000 1.223 10 A CA 2.105 54.287 52.037 0.241 0.000 0.658 10 A CB -1.175 17.952 19.000 0.211 0.000 0.831 10 A HN 0.319 nan 8.150 nan 0.000 0.462 11 Y N -1.159 119.164 120.300 0.039 0.000 2.242 11 Y HA -0.095 4.454 4.550 -0.001 0.000 0.291 11 Y C 2.314 178.241 175.900 0.046 0.000 1.137 11 Y CA 0.945 59.065 58.100 0.034 0.000 1.181 11 Y CB -0.455 38.019 38.460 0.023 0.000 0.989 11 Y HN 0.193 nan 8.280 nan 0.000 0.527 12 L N -0.179 121.179 121.223 0.226 0.000 2.005 12 L HA -0.174 4.164 4.340 -0.002 0.000 0.207 12 L C 2.556 179.513 176.870 0.145 0.000 1.072 12 L CA 1.653 56.589 54.840 0.160 0.000 0.744 12 L CB -1.135 41.002 42.059 0.131 0.000 0.895 12 L HN 0.149 nan 8.230 nan 0.000 0.433 13 R N -0.744 119.821 120.500 0.109 0.000 2.092 13 R HA -0.121 4.218 4.340 -0.002 0.000 0.231 13 R C 2.025 178.369 176.300 0.073 0.000 1.119 13 R CA 1.727 57.859 56.100 0.054 0.000 0.970 13 R CB -0.272 30.013 30.300 -0.025 0.000 0.864 13 R HN 0.374 nan 8.270 nan 0.000 0.440 14 T N 1.581 116.165 114.554 0.050 0.000 2.652 14 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 14 T C 1.992 176.717 174.700 0.042 0.000 1.039 14 T CA 1.746 63.853 62.100 0.013 0.000 1.153 14 T CB -0.252 68.580 68.868 -0.059 0.000 0.863 14 T HN 0.202 nan 8.240 nan 0.000 0.428 15 I N -0.268 120.342 120.570 0.065 0.000 2.208 15 I HA -0.214 3.954 4.170 -0.002 0.000 0.245 15 I C 2.260 178.432 176.117 0.091 0.000 1.097 15 I CA 1.536 62.876 61.300 0.067 0.000 1.363 15 I CB -0.423 37.626 38.000 0.082 0.000 1.051 15 I HN 0.198 nan 8.210 nan 0.000 0.413 16 Y N 1.953 122.261 120.300 0.014 0.000 2.081 16 Y HA -0.370 4.178 4.550 -0.003 0.000 0.280 16 Y C 2.656 178.560 175.900 0.006 0.000 1.163 16 Y CA 2.384 60.493 58.100 0.014 0.000 1.135 16 Y CB -0.318 38.154 38.460 0.019 0.000 0.970 16 Y HN 0.356 nan 8.280 nan 0.000 0.498 17 E N -0.316 120.028 120.200 0.239 0.000 2.072 17 E HA -0.211 4.137 4.350 -0.002 0.000 0.191 17 E C 2.137 178.766 176.600 0.049 0.000 0.985 17 E CA 1.656 58.145 56.400 0.148 0.000 0.801 17 E CB -0.893 28.861 29.700 0.090 0.000 0.750 17 E HN 0.536 nan 8.360 nan 0.000 0.452 18 L N 1.156 122.392 121.223 0.021 0.000 1.997 18 L HA -0.248 4.090 4.340 -0.002 0.000 0.216 18 L C 2.736 179.593 176.870 -0.020 0.000 1.074 18 L CA 2.090 56.927 54.840 -0.005 0.000 0.763 18 L CB -0.648 41.405 42.059 -0.010 0.000 0.890 18 L HN 0.215 nan 8.230 nan 0.000 0.434 19 E N -0.039 120.136 120.200 -0.041 0.000 2.070 19 E HA -0.275 4.074 4.350 -0.002 0.000 0.197 19 E C 2.104 178.651 176.600 -0.089 0.000 1.004 19 E CA 1.722 58.070 56.400 -0.086 0.000 0.805 19 E CB -0.135 29.468 29.700 -0.162 0.000 0.744 19 E HN 0.562 nan 8.360 nan 0.000 0.451 20 E N 0.465 120.615 120.200 -0.083 0.000 2.153 20 E HA -0.182 4.166 4.350 -0.002 0.000 0.194 20 E C 1.563 178.159 176.600 -0.006 0.000 0.988 20 E CA 0.873 57.252 56.400 -0.035 0.000 0.811 20 E CB -0.029 29.699 29.700 0.046 0.000 0.746 20 E HN 0.320 nan 8.360 nan 0.000 0.466 21 E N -0.374 119.824 120.200 -0.005 0.000 2.502 21 E HA 0.043 4.391 4.350 -0.002 0.000 0.194 21 E C 1.004 177.594 176.600 -0.016 0.000 1.062 21 E CA 0.317 56.712 56.400 -0.007 0.000 0.867 21 E CB 0.327 30.021 29.700 -0.010 0.000 0.888 21 E HN 0.359 nan 8.360 nan 0.000 0.510 22 G N 0.925 109.716 108.800 -0.015 0.000 2.155 22 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.257 22 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.257 22 G C 0.395 175.289 174.900 -0.010 0.000 0.983 22 G CA 0.265 45.360 45.100 -0.009 0.000 0.676 22 G HN 0.199 nan 8.290 nan 0.000 0.528 23 V N 0.910 120.815 119.914 -0.016 0.000 2.732 23 V HA 0.469 4.588 4.120 -0.002 0.000 0.297 23 V C 1.182 177.269 176.094 -0.011 0.000 1.060 23 V CA 0.337 62.628 62.300 -0.015 0.000 1.038 23 V CB 1.548 33.359 31.823 -0.019 0.000 1.003 23 V HN 0.293 nan 8.190 nan 0.000 0.481 24 T N 6.688 121.238 114.554 -0.008 0.000 2.794 24 T HA 0.220 4.568 4.350 -0.002 0.000 0.296 24 T C -2.300 172.396 174.700 -0.007 0.000 0.949 24 T CA -0.685 61.413 62.100 -0.005 0.000 1.101 24 T CB 0.903 69.771 68.868 -0.001 0.000 0.905 24 T HN 0.541 nan 8.240 nan 0.000 0.516 25 P HA 0.185 nan 4.420 nan 0.000 0.256 25 P C -0.570 176.731 177.300 0.001 0.000 1.688 25 P CA -0.061 63.037 63.100 -0.003 0.000 1.162 25 P CB -0.202 31.500 31.700 0.004 0.000 1.870 26 L N 2.901 124.122 121.223 -0.004 0.000 2.357 26 L HA 0.334 4.672 4.340 -0.002 0.000 0.273 26 L C 2.070 178.937 176.870 -0.005 0.000 1.080 26 L CA -0.875 53.964 54.840 -0.002 0.000 0.803 26 L CB 0.855 42.911 42.059 -0.005 0.000 1.174 26 L HN 0.114 nan 8.230 nan 0.000 0.443 27 R N 1.889 122.393 120.500 0.006 0.000 2.113 27 R HA -0.220 4.119 4.340 -0.002 0.000 0.244 27 R C 2.099 178.391 176.300 -0.014 0.000 1.142 27 R CA 1.852 57.957 56.100 0.007 0.000 0.953 27 R CB -0.543 29.773 30.300 0.025 0.000 0.860 27 R HN 0.852 nan 8.270 nan 0.000 0.438 28 A N 0.723 123.536 122.820 -0.011 0.000 1.972 28 A HA -0.109 4.210 4.320 -0.002 0.000 0.219 28 A C 1.919 179.484 177.584 -0.031 0.000 1.169 28 A CA 1.094 53.120 52.037 -0.018 0.000 0.635 28 A CB -0.223 18.770 19.000 -0.011 0.000 0.810 28 A HN 0.061 nan 8.150 nan 0.000 0.446 29 R N -0.317 120.164 120.500 -0.032 0.000 2.066 29 R HA 0.008 4.346 4.340 -0.002 0.000 0.232 29 R C 1.965 178.227 176.300 -0.063 0.000 1.131 29 R CA 1.386 57.462 56.100 -0.040 0.000 0.955 29 R CB -0.989 29.293 30.300 -0.030 0.000 0.851 29 R HN 0.622 nan 8.270 nan 0.000 0.432 30 I N 0.844 121.366 120.570 -0.079 0.000 2.142 30 I HA -0.276 3.892 4.170 -0.002 0.000 0.240 30 I C 2.553 178.563 176.117 -0.177 0.000 1.078 30 I CA 1.581 62.794 61.300 -0.144 0.000 1.343 30 I CB -0.537 37.357 38.000 -0.177 0.000 1.046 30 I HN 0.091 nan 8.210 nan 0.000 0.405 31 A N 0.194 122.936 122.820 -0.129 0.000 1.884 31 A HA -0.345 3.973 4.320 -0.002 0.000 0.219 31 A C 2.340 179.873 177.584 -0.084 0.000 1.197 31 A CA 2.413 54.389 52.037 -0.102 0.000 0.637 31 A CB -0.896 18.076 19.000 -0.047 0.000 0.827 31 A HN 0.540 nan 8.150 nan 0.000 0.450 32 E N -0.995 119.165 120.200 -0.065 0.000 2.058 32 E HA -0.267 4.082 4.350 -0.002 0.000 0.194 32 E C 2.268 178.832 176.600 -0.061 0.000 0.997 32 E CA 1.458 57.827 56.400 -0.052 0.000 0.801 32 E CB -0.082 29.592 29.700 -0.043 0.000 0.746 32 E HN 0.444 nan 8.360 nan 0.000 0.450 33 R N 0.096 120.549 120.500 -0.077 0.000 2.115 33 R HA 0.009 4.347 4.340 -0.002 0.000 0.230 33 R C 1.989 178.242 176.300 -0.079 0.000 1.111 33 R CA 0.973 57.027 56.100 -0.077 0.000 0.976 33 R CB -0.070 30.180 30.300 -0.084 0.000 0.870 33 R HN 0.252 nan 8.270 nan 0.000 0.445 34 L N 1.045 122.202 121.223 -0.109 0.000 2.592 34 L HA 0.100 4.439 4.340 -0.002 0.000 0.227 34 L C -0.060 176.775 176.870 -0.058 0.000 1.127 34 L CA 0.339 55.117 54.840 -0.103 0.000 0.884 34 L CB -0.354 41.583 42.059 -0.202 0.000 1.065 34 L HN 0.405 nan 8.230 nan 0.000 0.457 35 E N 0.336 120.505 120.200 -0.051 0.000 2.228 35 E HA -0.249 4.100 4.350 -0.002 0.000 0.213 35 E C -0.590 175.997 176.600 -0.022 0.000 1.282 35 E CA 0.341 56.723 56.400 -0.030 0.000 0.707 35 E CB -1.103 28.587 29.700 -0.017 0.000 1.150 35 E HN 0.435 nan 8.360 nan 0.000 0.362 36 Q N 0.510 120.289 119.800 -0.034 0.000 2.495 36 Q HA 0.515 4.853 4.340 -0.002 0.000 0.283 36 Q C 0.083 176.079 176.000 -0.007 0.000 1.097 36 Q CA -0.242 55.556 55.803 -0.009 0.000 0.836 36 Q CB 1.904 30.644 28.738 0.003 0.000 1.426 36 Q HN 0.448 nan 8.270 nan 0.000 0.459 37 S N -1.288 114.420 115.700 0.013 0.000 2.617 37 S HA 0.402 4.871 4.470 -0.002 0.000 0.269 37 S C 1.087 175.700 174.600 0.020 0.000 1.292 37 S CA -0.067 58.141 58.200 0.014 0.000 1.010 37 S CB 1.158 64.369 63.200 0.018 0.000 0.944 37 S HN 0.751 nan 8.310 nan 0.000 0.536 38 G N 1.609 110.417 108.800 0.014 0.000 2.480 38 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.216 38 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.216 38 G C -1.111 173.810 174.900 0.033 0.000 1.200 38 G CA 0.712 45.823 45.100 0.019 0.000 0.782 38 G HN 0.666 nan 8.290 nan 0.000 0.554 39 P HA 0.003 nan 4.420 nan 0.000 0.218 39 P C 1.933 179.259 177.300 0.044 0.000 1.149 39 P CA 1.497 64.616 63.100 0.031 0.000 0.817 39 P CB -0.123 31.590 31.700 0.021 0.000 0.785 40 T N -1.058 113.528 114.554 0.053 0.000 2.788 40 T HA -0.088 4.261 4.350 -0.002 0.000 0.268 40 T C 1.805 176.582 174.700 0.129 0.000 1.044 40 T CA 1.059 63.203 62.100 0.074 0.000 1.139 40 T CB -0.936 67.978 68.868 0.077 0.000 0.867 40 T HN -0.081 nan 8.240 nan 0.000 0.454 41 V N 1.056 121.057 119.914 0.144 0.000 2.307 41 V HA -0.152 3.967 4.120 -0.002 0.000 0.245 41 V C 2.719 178.926 176.094 0.187 0.000 1.045 41 V CA 1.736 64.178 62.300 0.235 0.000 1.024 41 V CB -0.786 31.105 31.823 0.113 0.000 0.651 41 V HN 0.444 nan 8.190 nan 0.000 0.449 42 S N -0.870 114.890 115.700 0.099 0.000 2.359 42 S HA -0.307 4.161 4.470 -0.002 0.000 0.224 42 S C 2.069 176.696 174.600 0.044 0.000 1.035 42 S CA 2.080 60.318 58.200 0.064 0.000 1.018 42 S CB -0.237 62.987 63.200 0.040 0.000 0.876 42 S HN 0.683 nan 8.310 nan 0.000 0.448 43 Q N -0.433 119.388 119.800 0.035 0.000 2.096 43 Q HA -0.111 4.227 4.340 -0.002 0.000 0.204 43 Q C 2.320 178.302 176.000 -0.030 0.000 0.982 43 Q CA 1.952 57.758 55.803 0.005 0.000 0.850 43 Q CB -0.470 28.271 28.738 0.005 0.000 0.901 43 Q HN 0.510 nan 8.270 nan 0.000 0.422 44 T N 0.392 114.916 114.554 -0.051 0.000 2.777 44 T HA -0.098 4.250 4.350 -0.002 0.000 0.266 44 T C 2.015 176.618 174.700 -0.162 0.000 1.040 44 T CA 1.105 63.076 62.100 -0.215 0.000 1.141 44 T CB -0.182 68.329 68.868 -0.594 0.000 0.868 44 T HN 0.039 nan 8.240 nan 0.000 0.444 45 V N 1.763 121.662 119.914 -0.025 0.000 2.295 45 V HA -0.189 3.930 4.120 -0.002 0.000 0.246 45 V C 2.879 178.971 176.094 -0.003 0.000 1.049 45 V CA 1.664 63.979 62.300 0.024 0.000 1.024 45 V CB -1.312 30.564 31.823 0.089 0.000 0.648 45 V HN 0.530 nan 8.190 nan 0.000 0.447 46 A N 0.357 123.175 122.820 -0.005 0.000 1.881 46 A HA -0.386 3.932 4.320 -0.002 0.000 0.219 46 A C 2.308 179.878 177.584 -0.023 0.000 1.215 46 A CA 2.897 54.928 52.037 -0.010 0.000 0.648 46 A CB -0.707 18.288 19.000 -0.009 0.000 0.832 46 A HN 0.485 nan 8.150 nan 0.000 0.455 47 R N -0.762 119.712 120.500 -0.043 0.000 2.096 47 R HA -0.035 4.304 4.340 -0.002 0.000 0.235 47 R C 2.212 178.480 176.300 -0.053 0.000 1.127 47 R CA 2.010 58.078 56.100 -0.052 0.000 0.968 47 R CB -0.458 29.797 30.300 -0.075 0.000 0.861 47 R HN 0.640 nan 8.270 nan 0.000 0.440 48 M N -0.310 119.251 119.600 -0.065 0.000 2.159 48 M HA -0.150 4.328 4.480 -0.002 0.000 0.263 48 M C 1.934 178.225 176.300 -0.014 0.000 1.063 48 M CA 1.738 57.013 55.300 -0.042 0.000 1.110 48 M CB -0.271 32.307 32.600 -0.038 0.000 1.374 48 M HN 0.207 nan 8.290 nan 0.000 0.411 49 E N 0.258 120.453 120.200 -0.009 0.000 2.012 49 E HA -0.230 4.119 4.350 -0.002 0.000 0.197 49 E C 2.079 178.677 176.600 -0.004 0.000 1.007 49 E CA 1.323 57.723 56.400 -0.001 0.000 0.816 49 E CB -0.184 29.517 29.700 0.002 0.000 0.762 49 E HN 0.353 nan 8.360 nan 0.000 0.451 50 R N 0.503 120.997 120.500 -0.009 0.000 2.159 50 R HA -0.234 4.105 4.340 -0.002 0.000 0.252 50 R C 1.701 177.995 176.300 -0.009 0.000 1.144 50 R CA 2.063 58.157 56.100 -0.010 0.000 0.961 50 R CB -0.168 30.123 30.300 -0.016 0.000 0.877 50 R HN 0.173 nan 8.270 nan 0.000 0.444 51 D N -1.951 118.441 120.400 -0.013 0.000 2.347 51 D HA 0.037 4.675 4.640 -0.002 0.000 0.215 51 D C 0.993 177.292 176.300 -0.003 0.000 0.976 51 D CA 1.255 55.248 54.000 -0.011 0.000 0.884 51 D CB 0.373 41.162 40.800 -0.018 0.000 0.915 51 D HN 0.563 nan 8.370 nan 0.000 0.526 52 G N 0.246 109.046 108.800 0.000 0.000 2.131 52 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.223 52 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.223 52 G C 0.924 175.831 174.900 0.012 0.000 0.990 52 G CA 0.324 45.428 45.100 0.006 0.000 0.671 52 G HN 0.388 nan 8.290 nan 0.000 0.521 53 L N -1.041 120.190 121.223 0.014 0.000 2.477 53 L HA 0.554 4.892 4.340 -0.002 0.000 0.220 53 L C 0.882 177.771 176.870 0.032 0.000 1.106 53 L CA 0.222 55.076 54.840 0.024 0.000 0.851 53 L CB 0.638 42.711 42.059 0.023 0.000 0.994 53 L HN 0.191 nan 8.230 nan 0.000 0.462 54 V N 0.171 120.100 119.914 0.026 0.000 3.000 54 V HA 0.440 4.558 4.120 -0.002 0.000 0.300 54 V C -1.264 174.844 176.094 0.023 0.000 1.251 54 V CA -0.804 61.514 62.300 0.030 0.000 0.972 54 V CB 2.844 34.692 31.823 0.043 0.000 1.065 54 V HN -0.131 nan 8.190 nan 0.000 0.431 55 V N 3.556 123.483 119.914 0.023 0.000 2.769 55 V HA 0.820 4.939 4.120 -0.002 0.000 0.312 55 V C -0.776 175.330 176.094 0.020 0.000 1.061 55 V CA -0.711 61.600 62.300 0.018 0.000 0.931 55 V CB 1.931 33.762 31.823 0.014 0.000 1.010 55 V HN 0.580 nan 8.190 nan 0.000 0.433 56 V N 4.302 124.227 119.914 0.019 0.000 2.348 56 V HA 0.713 4.831 4.120 -0.002 0.000 0.270 56 V C 0.955 177.057 176.094 0.013 0.000 1.037 56 V CA 0.371 62.682 62.300 0.018 0.000 0.872 56 V CB 0.592 32.427 31.823 0.019 0.000 1.002 56 V HN 1.321 nan 8.190 nan 0.000 0.464 57 A N 4.168 126.995 122.820 0.012 0.000 2.287 57 A HA 0.513 4.832 4.320 -0.002 0.000 0.273 57 A C 1.611 179.199 177.584 0.007 0.000 1.091 57 A CA 0.222 52.264 52.037 0.008 0.000 0.817 57 A CB 0.441 19.445 19.000 0.007 0.000 1.069 57 A HN 0.751 nan 8.150 nan 0.000 0.492 58 S N 0.521 116.224 115.700 0.005 0.000 2.426 58 S HA -0.291 4.178 4.470 -0.002 0.000 0.259 58 S C 1.357 175.960 174.600 0.005 0.000 1.096 58 S CA 2.597 60.799 58.200 0.004 0.000 1.219 58 S CB -0.669 62.533 63.200 0.003 0.000 1.124 58 S HN 0.960 nan 8.310 nan 0.000 0.436 59 D N 0.090 120.492 120.400 0.004 0.000 2.378 59 D HA 0.009 4.648 4.640 -0.002 0.000 0.227 59 D C 0.693 176.997 176.300 0.005 0.000 1.012 59 D CA 0.186 54.189 54.000 0.004 0.000 0.905 59 D CB -0.222 40.580 40.800 0.003 0.000 0.895 59 D HN 0.287 nan 8.370 nan 0.000 0.532 60 R N -1.013 119.492 120.500 0.007 0.000 3.804 60 R HA -0.133 4.205 4.340 -0.002 0.000 0.459 60 R C -0.298 176.009 176.300 0.011 0.000 1.009 60 R CA 0.888 56.993 56.100 0.010 0.000 1.210 60 R CB -3.221 27.084 30.300 0.009 0.000 1.860 60 R HN 0.515 nan 8.270 nan 0.000 0.526 61 S N 1.388 117.093 115.700 0.009 0.000 2.549 61 S HA 0.391 4.859 4.470 -0.002 0.000 0.283 61 S C 0.919 175.528 174.600 0.015 0.000 1.320 61 S CA -0.669 57.537 58.200 0.010 0.000 1.058 61 S CB 1.289 64.493 63.200 0.006 0.000 0.882 61 S HN 0.257 nan 8.310 nan 0.000 0.498 62 L N 2.883 124.118 121.223 0.020 0.000 2.360 62 L HA 0.252 4.590 4.340 -0.002 0.000 0.276 62 L C 0.597 177.481 176.870 0.024 0.000 1.121 62 L CA 0.064 54.922 54.840 0.030 0.000 0.845 62 L CB 0.324 42.410 42.059 0.046 0.000 1.143 62 L HN 0.718 nan 8.230 nan 0.000 0.452 63 Q N 4.640 124.454 119.800 0.023 0.000 2.368 63 Q HA 0.423 4.761 4.340 -0.002 0.000 0.263 63 Q C -0.592 175.422 176.000 0.023 0.000 1.009 63 Q CA -0.435 55.378 55.803 0.017 0.000 0.818 63 Q CB 2.434 31.179 28.738 0.012 0.000 1.239 63 Q HN 0.602 nan 8.270 nan 0.000 0.464 64 M N 2.185 121.801 119.600 0.026 0.000 2.219 64 M HA 0.076 4.555 4.480 -0.002 0.000 0.353 64 M C 0.792 177.110 176.300 0.029 0.000 1.304 64 M CA 0.083 55.405 55.300 0.036 0.000 1.115 64 M CB 0.426 33.056 32.600 0.051 0.000 1.664 64 M HN 0.550 nan 8.290 nan 0.000 0.459 65 T N 0.697 115.269 114.554 0.029 0.000 2.855 65 T HA 0.123 4.472 4.350 -0.002 0.000 0.314 65 T C -1.967 172.750 174.700 0.028 0.000 1.077 65 T CA -1.389 60.725 62.100 0.024 0.000 1.095 65 T CB 0.199 69.080 68.868 0.021 0.000 0.987 65 T HN 0.424 nan 8.240 nan 0.000 0.546 66 P HA -0.147 nan 4.420 nan 0.000 0.216 66 P C 1.666 178.986 177.300 0.035 0.000 1.154 66 P CA 1.433 64.550 63.100 0.028 0.000 0.865 66 P CB -0.360 31.353 31.700 0.021 0.000 0.789 67 T N -1.345 113.228 114.554 0.030 0.000 2.708 67 T HA -0.109 4.240 4.350 -0.002 0.000 0.266 67 T C 2.082 176.807 174.700 0.041 0.000 1.037 67 T CA 1.692 63.811 62.100 0.032 0.000 1.146 67 T CB -1.484 67.399 68.868 0.025 0.000 0.865 67 T HN 0.187 nan 8.240 nan 0.000 0.435 68 G N 1.409 110.235 108.800 0.042 0.000 2.469 68 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.219 68 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.219 68 G C 1.597 176.542 174.900 0.075 0.000 1.150 68 G CA 1.023 46.155 45.100 0.054 0.000 0.763 68 G HN 0.477 nan 8.290 nan 0.000 0.561 69 R N -0.312 120.232 120.500 0.074 0.000 2.119 69 R HA -0.007 4.332 4.340 -0.002 0.000 0.222 69 R C 2.578 178.948 176.300 0.116 0.000 1.088 69 R CA 1.571 57.733 56.100 0.103 0.000 0.984 69 R CB -0.376 29.968 30.300 0.075 0.000 0.884 69 R HN 0.321 nan 8.270 nan 0.000 0.447 70 T N 2.009 116.611 114.554 0.080 0.000 2.708 70 T HA -0.157 4.192 4.350 -0.002 0.000 0.266 70 T C 1.639 176.377 174.700 0.063 0.000 1.037 70 T CA 1.211 63.352 62.100 0.069 0.000 1.146 70 T CB -0.277 68.620 68.868 0.049 0.000 0.865 70 T HN 0.105 nan 8.240 nan 0.000 0.435 71 L N 1.883 123.141 121.223 0.058 0.000 1.955 71 L HA -0.032 4.306 4.340 -0.002 0.000 0.213 71 L C 2.745 179.645 176.870 0.051 0.000 1.072 71 L CA 2.189 57.060 54.840 0.051 0.000 0.755 71 L CB -1.498 40.593 42.059 0.053 0.000 0.888 71 L HN 0.271 nan 8.230 nan 0.000 0.432 72 A N -1.726 121.142 122.820 0.081 0.000 1.940 72 A HA -0.329 3.990 4.320 -0.002 0.000 0.221 72 A C 2.279 179.842 177.584 -0.036 0.000 1.190 72 A CA 2.849 54.938 52.037 0.087 0.000 0.647 72 A CB -1.404 17.723 19.000 0.212 0.000 0.821 72 A HN 0.584 nan 8.150 nan 0.000 0.457 73 T N -0.063 114.509 114.554 0.028 0.000 2.708 73 T HA 0.015 4.363 4.350 -0.002 0.000 0.266 73 T C 2.259 176.900 174.700 -0.098 0.000 1.037 73 T CA 1.747 63.813 62.100 -0.057 0.000 1.146 73 T CB -0.546 68.407 68.868 0.142 0.000 0.865 73 T HN 0.671 nan 8.240 nan 0.000 0.435 74 A N 1.269 124.073 122.820 -0.027 0.000 1.851 74 A HA -0.097 4.221 4.320 -0.002 0.000 0.216 74 A C 2.597 180.163 177.584 -0.030 0.000 1.195 74 A CA 1.831 53.859 52.037 -0.014 0.000 0.622 74 A CB -1.237 17.770 19.000 0.011 0.000 0.831 74 A HN 0.335 nan 8.150 nan 0.000 0.444 75 V N -0.477 119.419 119.914 -0.030 0.000 2.250 75 V HA -0.370 3.749 4.120 -0.002 0.000 0.250 75 V C 2.594 178.645 176.094 -0.072 0.000 1.060 75 V CA 2.690 64.965 62.300 -0.041 0.000 1.030 75 V CB -0.848 30.965 31.823 -0.016 0.000 0.643 75 V HN 0.666 nan 8.190 nan 0.000 0.445 76 M N 0.064 119.564 119.600 -0.166 0.000 2.108 76 M HA -0.167 4.311 4.480 -0.002 0.000 0.261 76 M C 2.243 178.496 176.300 -0.078 0.000 1.066 76 M CA 1.910 57.087 55.300 -0.205 0.000 1.107 76 M CB -0.718 31.525 32.600 -0.595 0.000 1.356 76 M HN 0.218 nan 8.290 nan 0.000 0.406 77 R N -0.156 120.294 120.500 -0.083 0.000 2.073 77 R HA -0.181 4.158 4.340 -0.002 0.000 0.234 77 R C 2.087 178.389 176.300 0.004 0.000 1.134 77 R CA 1.948 58.032 56.100 -0.027 0.000 0.952 77 R CB -0.199 30.089 30.300 -0.021 0.000 0.850 77 R HN 0.390 nan 8.270 nan 0.000 0.433 78 K N -0.990 119.414 120.400 0.008 0.000 2.063 78 K HA -0.244 4.074 4.320 -0.002 0.000 0.208 78 K C 2.124 178.745 176.600 0.035 0.000 1.048 78 K CA 1.983 58.285 56.287 0.024 0.000 0.928 78 K CB -0.387 32.124 32.500 0.017 0.000 0.713 78 K HN 0.349 nan 8.250 nan 0.000 0.442 79 H N 0.904 119.944 119.070 -0.051 0.000 2.299 79 H HA -0.001 4.553 4.556 -0.002 0.000 0.302 79 H C 1.985 177.311 175.328 -0.003 0.000 1.078 79 H CA 1.738 57.757 56.048 -0.048 0.000 1.323 79 H CB 0.211 29.932 29.762 -0.068 0.000 1.381 79 H HN 0.024 nan 8.280 nan 0.000 0.498 80 R N -0.538 119.963 120.500 0.002 0.000 2.081 80 R HA -0.083 4.256 4.340 -0.002 0.000 0.235 80 R C 2.082 178.354 176.300 -0.048 0.000 1.131 80 R CA 1.162 57.254 56.100 -0.013 0.000 0.960 80 R CB -0.148 30.190 30.300 0.064 0.000 0.856 80 R HN 0.254 nan 8.270 nan 0.000 0.436 81 L N 0.398 121.605 121.223 -0.026 0.000 2.131 81 L HA -0.072 4.267 4.340 -0.002 0.000 0.210 81 L C 2.337 179.191 176.870 -0.026 0.000 1.092 81 L CA 1.602 56.431 54.840 -0.018 0.000 0.759 81 L CB -1.265 40.798 42.059 0.007 0.000 0.903 81 L HN 0.186 nan 8.230 nan 0.000 0.435 82 A N -0.683 122.109 122.820 -0.047 0.000 1.873 82 A HA -0.187 4.131 4.320 -0.002 0.000 0.215 82 A C 2.210 179.684 177.584 -0.183 0.000 1.186 82 A CA 1.298 53.301 52.037 -0.057 0.000 0.616 82 A CB -0.371 18.604 19.000 -0.041 0.000 0.823 82 A HN 0.456 nan 8.150 nan 0.000 0.442 83 E N -0.503 119.568 120.200 -0.215 0.000 2.070 83 E HA -0.220 4.128 4.350 -0.002 0.000 0.197 83 E C 2.357 178.877 176.600 -0.133 0.000 1.004 83 E CA 1.135 57.441 56.400 -0.156 0.000 0.805 83 E CB -0.207 29.462 29.700 -0.052 0.000 0.744 83 E HN 0.362 nan 8.360 nan 0.000 0.451 84 R N 0.488 120.924 120.500 -0.106 0.000 2.083 84 R HA -0.155 4.183 4.340 -0.002 0.000 0.237 84 R C 2.552 178.807 176.300 -0.075 0.000 1.137 84 R CA 0.846 56.892 56.100 -0.090 0.000 0.951 84 R CB -0.845 29.420 30.300 -0.057 0.000 0.851 84 R HN 0.201 nan 8.270 nan 0.000 0.434 85 L N 1.237 122.426 121.223 -0.057 0.000 1.989 85 L HA -0.147 4.191 4.340 -0.002 0.000 0.211 85 L C 2.253 179.089 176.870 -0.057 0.000 1.071 85 L CA 1.599 56.424 54.840 -0.024 0.000 0.749 85 L CB -0.613 41.474 42.059 0.046 0.000 0.890 85 L HN 0.090 nan 8.230 nan 0.000 0.431 86 L N -1.034 120.104 121.223 -0.143 0.000 2.012 86 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 86 L C 2.592 179.391 176.870 -0.119 0.000 1.073 86 L CA 2.115 56.838 54.840 -0.194 0.000 0.748 86 L CB -0.880 40.982 42.059 -0.328 0.000 0.891 86 L HN 0.441 nan 8.230 nan 0.000 0.431 87 T N -1.362 113.124 114.554 -0.114 0.000 2.770 87 T HA -0.134 4.214 4.350 -0.002 0.000 0.258 87 T C 1.487 176.141 174.700 -0.076 0.000 1.039 87 T CA 1.352 63.392 62.100 -0.101 0.000 1.143 87 T CB -0.059 68.722 68.868 -0.146 0.000 0.866 87 T HN 0.269 nan 8.240 nan 0.000 0.428 88 D N 0.446 120.805 120.400 -0.070 0.000 2.144 88 D HA 0.060 4.699 4.640 -0.002 0.000 0.200 88 D C 1.887 178.168 176.300 -0.032 0.000 0.978 88 D CA 0.998 54.968 54.000 -0.050 0.000 0.833 88 D CB 0.115 40.889 40.800 -0.044 0.000 0.961 88 D HN 0.462 nan 8.370 nan 0.000 0.470 89 I N -0.509 120.046 120.570 -0.025 0.000 3.534 89 I HA 0.049 4.218 4.170 -0.002 0.000 0.251 89 I C 2.086 178.203 176.117 -0.000 0.000 1.136 89 I CA -0.019 61.277 61.300 -0.007 0.000 1.475 89 I CB 0.369 38.374 38.000 0.008 0.000 1.526 89 I HN -0.198 nan 8.210 nan 0.000 0.454 90 I N 1.372 121.943 120.570 0.001 0.000 2.361 90 I HA -0.140 4.028 4.170 -0.002 0.000 0.251 90 I C 1.560 177.673 176.117 -0.008 0.000 1.133 90 I CA 1.294 62.599 61.300 0.008 0.000 1.413 90 I CB -0.787 37.222 38.000 0.016 0.000 1.073 90 I HN 0.567 nan 8.210 nan 0.000 0.424 91 G N 1.876 110.660 108.800 -0.025 0.000 2.176 91 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.252 91 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.252 91 G C 0.072 174.956 174.900 -0.028 0.000 1.024 91 G CA -0.035 45.049 45.100 -0.026 0.000 0.755 91 G HN 0.257 nan 8.290 nan 0.000 0.507 92 L N 0.924 122.121 121.223 -0.043 0.000 2.490 92 L HA 0.459 4.797 4.340 -0.002 0.000 0.274 92 L C 0.730 177.580 176.870 -0.032 0.000 1.201 92 L CA -0.229 54.585 54.840 -0.045 0.000 0.869 92 L CB 0.554 42.560 42.059 -0.087 0.000 1.123 92 L HN 0.343 nan 8.230 nan 0.000 0.484 93 D N 3.390 123.780 120.400 -0.017 0.000 2.520 93 D HA -0.139 4.499 4.640 -0.002 0.000 0.243 93 D C 1.390 177.695 176.300 0.010 0.000 1.160 93 D CA 0.340 54.339 54.000 -0.003 0.000 0.877 93 D CB 0.380 41.182 40.800 0.004 0.000 1.150 93 D HN 0.571 nan 8.370 nan 0.000 0.494 94 I N 4.384 124.964 120.570 0.016 0.000 2.229 94 I HA -0.361 3.807 4.170 -0.002 0.000 0.250 94 I C 1.566 177.756 176.117 0.123 0.000 1.096 94 I CA 1.609 62.941 61.300 0.055 0.000 1.358 94 I CB -0.329 37.691 38.000 0.033 0.000 1.047 94 I HN 0.547 nan 8.210 nan 0.000 0.422 95 N N 0.428 119.175 118.700 0.078 0.000 2.364 95 N HA -0.175 4.564 4.740 -0.002 0.000 0.183 95 N C 1.408 176.951 175.510 0.055 0.000 1.022 95 N CA 1.196 54.287 53.050 0.068 0.000 0.883 95 N CB -0.130 38.381 38.487 0.041 0.000 0.965 95 N HN 0.547 nan 8.380 nan 0.000 0.438 96 K N -0.193 120.231 120.400 0.039 0.000 2.355 96 K HA 0.192 4.510 4.320 -0.002 0.000 0.198 96 K C 1.727 178.320 176.600 -0.012 0.000 1.039 96 K CA -0.136 56.157 56.287 0.010 0.000 1.075 96 K CB 0.732 33.226 32.500 -0.010 0.000 0.870 96 K HN -0.145 nan 8.250 nan 0.000 0.540 97 V N 1.146 121.085 119.914 0.041 0.000 2.287 97 V HA -0.310 3.808 4.120 -0.002 0.000 0.248 97 V C 2.280 178.365 176.094 -0.015 0.000 1.053 97 V CA 2.306 64.616 62.300 0.016 0.000 1.027 97 V CB -0.523 31.367 31.823 0.112 0.000 0.646 97 V HN 0.431 nan 8.190 nan 0.000 0.447 98 H N 0.321 119.384 119.070 -0.012 0.000 2.321 98 H HA -0.175 4.379 4.556 -0.003 0.000 0.300 98 H C 2.057 177.361 175.328 -0.040 0.000 1.087 98 H CA 2.257 58.239 56.048 -0.110 0.000 1.319 98 H CB -0.243 29.319 29.762 -0.334 0.000 1.379 98 H HN 0.379 nan 8.280 nan 0.000 0.501 99 D N -0.199 120.072 120.400 -0.215 0.000 2.144 99 D HA -0.132 4.506 4.640 -0.002 0.000 0.199 99 D C 2.183 178.369 176.300 -0.191 0.000 0.984 99 D CA 1.336 55.216 54.000 -0.201 0.000 0.834 99 D CB -0.279 40.500 40.800 -0.036 0.000 0.955 99 D HN 0.534 nan 8.370 nan 0.000 0.465 100 E N 0.865 120.941 120.200 -0.208 0.000 2.017 100 E HA -0.121 4.227 4.350 -0.002 0.000 0.193 100 E C 1.960 178.323 176.600 -0.396 0.000 0.997 100 E CA 1.514 57.737 56.400 -0.293 0.000 0.804 100 E CB -0.315 29.118 29.700 -0.444 0.000 0.757 100 E HN 0.132 nan 8.360 nan 0.000 0.448 101 A N 0.675 123.225 122.820 -0.451 0.000 2.032 101 A HA -0.255 4.063 4.320 -0.002 0.000 0.221 101 A C 1.981 179.541 177.584 -0.040 0.000 1.165 101 A CA 2.031 53.853 52.037 -0.359 0.000 0.645 101 A CB -0.823 17.825 19.000 -0.587 0.000 0.807 101 A HN 0.396 nan 8.150 nan 0.000 0.453 102 D N -0.871 119.484 120.400 -0.075 0.000 2.264 102 D HA -0.070 4.568 4.640 -0.002 0.000 0.208 102 D C 2.182 178.561 176.300 0.131 0.000 0.966 102 D CA 0.934 54.926 54.000 -0.013 0.000 0.864 102 D CB -0.048 40.639 40.800 -0.188 0.000 0.933 102 D HN 0.540 nan 8.370 nan 0.000 0.499 103 R N -1.206 119.397 120.500 0.172 0.000 2.105 103 R HA 0.022 4.361 4.340 -0.002 0.000 0.214 103 R C 2.073 178.603 176.300 0.384 0.000 1.091 103 R CA 0.454 56.749 56.100 0.325 0.000 1.007 103 R CB -0.267 30.220 30.300 0.311 0.000 0.912 103 R HN 0.205 nan 8.270 nan 0.000 0.450 104 W N 2.651 123.952 121.300 0.001 0.000 2.402 104 W HA -0.101 4.557 4.660 -0.003 0.000 0.286 104 W C 1.982 178.460 176.519 -0.069 0.000 1.221 104 W CA 0.919 58.251 57.345 -0.022 0.000 1.257 104 W CB -0.686 28.753 29.460 -0.035 0.000 1.120 104 W HN 0.300 nan 8.180 nan 0.000 0.551 105 E N -0.382 119.860 120.200 0.069 0.000 2.171 105 E HA -0.274 4.074 4.350 -0.002 0.000 0.197 105 E C 1.423 177.887 176.600 -0.227 0.000 0.997 105 E CA 1.892 58.217 56.400 -0.124 0.000 0.810 105 E CB -0.970 28.590 29.700 -0.232 0.000 0.738 105 E HN 0.367 nan 8.360 nan 0.000 0.467 106 H N 0.298 119.434 119.070 0.109 0.000 2.548 106 H HA 0.074 4.630 4.556 -0.001 0.000 0.268 106 H C 1.984 177.335 175.328 0.039 0.000 0.975 106 H CA 1.337 57.424 56.048 0.065 0.000 1.195 106 H CB 0.829 30.625 29.762 0.057 0.000 1.397 106 H HN 0.360 nan 8.280 nan 0.000 0.572 107 V N -2.980 116.994 119.914 0.100 0.000 3.432 107 V HA 0.235 4.353 4.120 -0.002 0.000 0.298 107 V C 0.789 176.876 176.094 -0.012 0.000 1.464 107 V CA -0.299 62.017 62.300 0.028 0.000 1.046 107 V CB 0.183 31.997 31.823 -0.016 0.000 0.887 107 V HN 0.019 nan 8.190 nan 0.000 0.441 108 M N 3.679 123.286 119.600 0.012 0.000 2.227 108 M HA 0.351 4.830 4.480 -0.002 0.000 0.349 108 M C 0.672 176.977 176.300 0.007 0.000 1.443 108 M CA 0.179 55.483 55.300 0.007 0.000 1.110 108 M CB 0.772 33.402 32.600 0.049 0.000 1.773 108 M HN 0.662 nan 8.290 nan 0.000 0.463 109 S N 3.154 118.851 115.700 -0.005 0.000 2.573 109 S HA 0.046 4.515 4.470 -0.002 0.000 0.277 109 S C 0.551 175.155 174.600 0.007 0.000 1.346 109 S CA -0.607 57.593 58.200 -0.000 0.000 1.034 109 S CB 0.664 63.860 63.200 -0.007 0.000 0.879 109 S HN 0.757 nan 8.310 nan 0.000 0.528 110 D N 1.293 121.698 120.400 0.008 0.000 2.154 110 D HA -0.161 4.478 4.640 -0.002 0.000 0.190 110 D C 1.878 178.182 176.300 0.008 0.000 1.003 110 D CA 1.684 55.690 54.000 0.009 0.000 0.849 110 D CB -0.272 40.534 40.800 0.010 0.000 0.942 110 D HN 0.662 nan 8.370 nan 0.000 0.446 111 E N 0.245 120.448 120.200 0.004 0.000 2.049 111 E HA -0.153 4.195 4.350 -0.002 0.000 0.198 111 E C 2.476 179.078 176.600 0.004 0.000 1.007 111 E CA 1.180 57.582 56.400 0.003 0.000 0.809 111 E CB -0.524 29.176 29.700 -0.001 0.000 0.749 111 E HN 0.366 nan 8.360 nan 0.000 0.450 112 V N -0.357 119.559 119.914 0.002 0.000 2.282 112 V HA -0.287 3.832 4.120 -0.002 0.000 0.249 112 V C 1.996 178.100 176.094 0.017 0.000 1.057 112 V CA 2.203 64.507 62.300 0.007 0.000 1.032 112 V CB -0.851 30.973 31.823 0.002 0.000 0.645 112 V HN 0.144 nan 8.190 nan 0.000 0.447 113 E N 0.484 120.694 120.200 0.018 0.000 2.070 113 E HA -0.252 4.097 4.350 -0.002 0.000 0.197 113 E C 2.466 179.076 176.600 0.016 0.000 1.004 113 E CA 1.958 58.370 56.400 0.020 0.000 0.805 113 E CB -0.295 29.416 29.700 0.017 0.000 0.744 113 E HN 0.621 nan 8.360 nan 0.000 0.451 114 R N 0.392 120.899 120.500 0.012 0.000 2.091 114 R HA -0.082 4.256 4.340 -0.002 0.000 0.238 114 R C 2.406 178.712 176.300 0.010 0.000 1.136 114 R CA 0.895 57.001 56.100 0.010 0.000 0.959 114 R CB -0.162 30.143 30.300 0.009 0.000 0.856 114 R HN 0.037 nan 8.270 nan 0.000 0.437 115 R N 0.878 121.384 120.500 0.010 0.000 2.105 115 R HA -0.093 4.246 4.340 -0.002 0.000 0.239 115 R C 2.283 178.590 176.300 0.013 0.000 1.135 115 R CA 1.166 57.272 56.100 0.010 0.000 0.967 115 R CB -0.748 29.557 30.300 0.009 0.000 0.861 115 R HN 0.318 nan 8.270 nan 0.000 0.442 116 L N 0.157 121.390 121.223 0.017 0.000 2.093 116 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 116 L C 2.397 179.274 176.870 0.012 0.000 1.085 116 L CA 0.791 55.642 54.840 0.019 0.000 0.755 116 L CB -0.478 41.596 42.059 0.026 0.000 0.904 116 L HN -0.063 nan 8.230 nan 0.000 0.435 117 V N 0.151 120.071 119.914 0.011 0.000 2.453 117 V HA -0.297 3.821 4.120 -0.002 0.000 0.252 117 V C 2.551 178.649 176.094 0.006 0.000 1.068 117 V CA 1.614 63.919 62.300 0.008 0.000 1.070 117 V CB -0.615 31.214 31.823 0.009 0.000 0.664 117 V HN 0.454 nan 8.190 nan 0.000 0.461 118 K N -0.174 120.230 120.400 0.007 0.000 2.062 118 K HA -0.014 4.305 4.320 -0.002 0.000 0.205 118 K C 2.048 178.651 176.600 0.005 0.000 1.051 118 K CA 1.206 57.496 56.287 0.006 0.000 0.941 118 K CB -0.490 32.013 32.500 0.006 0.000 0.719 118 K HN 0.474 nan 8.250 nan 0.000 0.440 119 V N 1.742 121.659 119.914 0.006 0.000 2.599 119 V HA -0.007 4.111 4.120 -0.002 0.000 0.245 119 V C 1.617 177.713 176.094 0.003 0.000 1.046 119 V CA 0.535 62.839 62.300 0.006 0.000 1.065 119 V CB -0.326 31.503 31.823 0.010 0.000 0.703 119 V HN 0.078 nan 8.190 nan 0.000 0.464 120 L N 0.468 121.692 121.223 0.001 0.000 2.466 120 L HA 0.236 4.575 4.340 -0.002 0.000 0.257 120 L C 1.777 178.643 176.870 -0.006 0.000 1.189 120 L CA -0.003 54.834 54.840 -0.005 0.000 0.813 120 L CB 0.204 42.258 42.059 -0.007 0.000 1.118 120 L HN 0.008 nan 8.230 nan 0.000 0.471 121 K N 0.286 120.680 120.400 -0.011 0.000 2.186 121 K HA 0.003 4.321 4.320 -0.002 0.000 0.202 121 K C -0.254 176.341 176.600 -0.010 0.000 1.052 121 K CA 1.019 57.300 56.287 -0.010 0.000 0.965 121 K CB 0.344 32.836 32.500 -0.014 0.000 0.746 121 K HN 0.604 nan 8.250 nan 0.000 0.457 122 D N -0.210 120.183 120.400 -0.013 0.000 2.738 122 D HA 0.045 4.683 4.640 -0.002 0.000 0.218 122 D C -0.254 176.039 176.300 -0.012 0.000 1.345 122 D CA -0.180 53.814 54.000 -0.011 0.000 0.943 122 D CB 1.970 42.761 40.800 -0.014 0.000 1.514 122 D HN -0.104 nan 8.370 nan 0.000 0.585 123 V N 1.828 121.739 119.914 -0.005 0.000 3.121 123 V HA 0.186 4.305 4.120 -0.002 0.000 0.344 123 V C 1.538 177.635 176.094 0.005 0.000 1.390 123 V CA 0.680 62.979 62.300 -0.002 0.000 1.177 123 V CB -0.115 31.710 31.823 0.002 0.000 1.163 123 V HN 0.435 nan 8.190 nan 0.000 0.484 124 S N 0.676 116.379 115.700 0.004 0.000 2.387 124 S HA 0.167 4.635 4.470 -0.002 0.000 0.226 124 S C 1.029 175.639 174.600 0.017 0.000 1.026 124 S CA 0.280 58.487 58.200 0.012 0.000 0.972 124 S CB -0.077 63.129 63.200 0.010 0.000 0.814 124 S HN 0.710 nan 8.310 nan 0.000 0.477 125 R N 1.025 121.529 120.500 0.007 0.000 2.771 125 R HA 0.515 4.854 4.340 -0.002 0.000 0.274 125 R C -0.467 175.831 176.300 -0.004 0.000 0.987 125 R CA -0.199 55.908 56.100 0.012 0.000 0.908 125 R CB 1.972 32.278 30.300 0.011 0.000 1.213 125 R HN 0.384 nan 8.270 nan 0.000 0.468 126 S N 1.276 116.988 115.700 0.020 0.000 2.580 126 S HA 0.118 4.587 4.470 -0.002 0.000 0.266 126 S C -1.697 172.841 174.600 -0.104 0.000 1.354 126 S CA -0.819 57.386 58.200 0.008 0.000 1.008 126 S CB 0.631 63.910 63.200 0.132 0.000 0.898 126 S HN 0.386 nan 8.310 nan 0.000 0.555 127 P HA 0.076 nan 4.420 nan 0.000 0.226 127 P C 0.254 177.165 177.300 -0.649 0.000 1.153 127 P CA 0.892 63.674 63.100 -0.530 0.000 0.777 127 P CB -0.139 31.060 31.700 -0.836 0.000 0.794 128 F N -1.639 118.311 119.950 -0.000 0.000 2.732 128 F HA 0.430 4.956 4.527 -0.002 0.000 0.303 128 F C 1.646 177.452 175.800 0.010 0.000 1.110 128 F CA 0.348 58.351 58.000 0.006 0.000 1.355 128 F CB -0.638 38.370 39.000 0.013 0.000 1.081 128 F HN -0.045 nan 8.300 nan 0.000 0.565 129 G N 0.432 109.279 108.800 0.078 0.000 2.131 129 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.201 129 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.201 129 G C -0.300 174.643 174.900 0.072 0.000 1.000 129 G CA -0.614 44.518 45.100 0.054 0.000 0.680 129 G HN 0.270 nan 8.290 nan 0.000 0.514 130 N N 1.349 120.107 118.700 0.096 0.000 2.362 130 N HA 0.511 5.250 4.740 -0.002 0.000 0.298 130 N C -2.566 172.997 175.510 0.088 0.000 1.048 130 N CA -1.301 51.810 53.050 0.102 0.000 0.858 130 N CB 2.580 41.149 38.487 0.136 0.000 1.218 130 N HN 0.082 nan 8.380 nan 0.000 0.488 131 P HA 0.138 nan 4.420 nan 0.000 0.269 131 P C -0.143 177.205 177.300 0.080 0.000 1.215 131 P CA 0.060 63.203 63.100 0.072 0.000 0.780 131 P CB 1.036 32.780 31.700 0.073 0.000 0.898 132 I N 4.065 124.669 120.570 0.057 0.000 2.352 132 I HA 0.219 4.388 4.170 -0.002 0.000 0.290 132 I C -1.552 174.596 176.117 0.051 0.000 1.036 132 I CA -1.960 59.368 61.300 0.047 0.000 1.336 132 I CB 0.937 38.955 38.000 0.029 0.000 1.407 132 I HN 0.218 nan 8.210 nan 0.000 0.497 133 P HA 0.269 nan 4.420 nan 0.000 0.283 133 P C 0.483 177.810 177.300 0.045 0.000 1.278 133 P CA -0.239 62.907 63.100 0.077 0.000 0.834 133 P CB 1.357 33.143 31.700 0.143 0.000 1.150 134 G N 0.198 109.034 108.800 0.060 0.000 2.203 134 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.263 134 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.263 134 G C 0.790 175.709 174.900 0.031 0.000 1.012 134 G CA 0.541 45.668 45.100 0.045 0.000 0.749 134 G HN 0.481 nan 8.290 nan 0.000 0.512 135 L N -0.707 120.535 121.223 0.030 0.000 2.353 135 L HA -0.012 4.326 4.340 -0.002 0.000 0.220 135 L C 2.396 179.279 176.870 0.023 0.000 1.133 135 L CA 1.343 56.197 54.840 0.024 0.000 0.798 135 L CB -0.247 41.825 42.059 0.022 0.000 0.922 135 L HN 0.138 nan 8.230 nan 0.000 0.445 136 D N -0.018 120.398 120.400 0.026 0.000 2.137 136 D HA -0.128 4.511 4.640 -0.002 0.000 0.202 136 D C 2.072 178.385 176.300 0.022 0.000 0.970 136 D CA 0.854 54.868 54.000 0.023 0.000 0.837 136 D CB 0.102 40.917 40.800 0.026 0.000 0.981 136 D HN 0.194 nan 8.370 nan 0.000 0.475 137 E N 0.358 120.573 120.200 0.025 0.000 2.219 137 E HA -0.149 4.200 4.350 -0.002 0.000 0.198 137 E C 1.780 178.391 176.600 0.020 0.000 0.998 137 E CA 0.352 56.766 56.400 0.024 0.000 0.818 137 E CB -0.110 29.607 29.700 0.029 0.000 0.741 137 E HN 0.170 nan 8.360 nan 0.000 0.477 138 L N -1.321 119.913 121.223 0.018 0.000 2.529 138 L HA 0.260 4.598 4.340 -0.002 0.000 0.223 138 L C 0.842 177.720 176.870 0.014 0.000 1.113 138 L CA 1.068 55.917 54.840 0.016 0.000 0.861 138 L CB -0.006 42.062 42.059 0.015 0.000 1.012 138 L HN 0.153 nan 8.230 nan 0.000 0.461 150 T N 2.423 116.973 114.554 -0.007 0.000 3.071 150 T HA 0.496 4.844 4.350 -0.002 0.000 0.311 150 T C -0.743 173.947 174.700 -0.016 0.000 1.042 150 T CA -0.823 61.269 62.100 -0.013 0.000 1.028 150 T CB 2.000 70.859 68.868 -0.015 0.000 1.068 150 T HN 0.642 nan 8.240 nan 0.000 0.451 151 R N 3.063 123.549 120.500 -0.024 0.000 2.491 151 R HA 0.310 4.649 4.340 -0.002 0.000 0.283 151 R C 0.849 177.123 176.300 -0.044 0.000 1.072 151 R CA -0.381 55.701 56.100 -0.031 0.000 1.048 151 R CB 0.023 30.303 30.300 -0.035 0.000 0.983 151 R HN 0.378 nan 8.270 nan 0.000 0.450 152 V N 3.389 123.285 119.914 -0.030 0.000 2.278 152 V HA -0.319 3.799 4.120 -0.002 0.000 0.251 152 V C 2.348 178.412 176.094 -0.050 0.000 1.062 152 V CA 2.401 64.685 62.300 -0.027 0.000 1.038 152 V CB -0.634 31.186 31.823 -0.006 0.000 0.646 152 V HN 0.838 nan 8.190 nan 0.000 0.447 153 I N 0.152 120.665 120.570 -0.094 0.000 2.315 153 I HA -0.260 3.909 4.170 -0.002 0.000 0.251 153 I C 1.857 177.902 176.117 -0.120 0.000 1.125 153 I CA 2.015 63.228 61.300 -0.144 0.000 1.392 153 I CB -0.292 37.488 38.000 -0.367 0.000 1.065 153 I HN 0.415 nan 8.210 nan 0.000 0.424 154 D N -0.015 120.320 120.400 -0.108 0.000 2.366 154 D HA 0.144 4.783 4.640 -0.002 0.000 0.205 154 D C 2.000 178.273 176.300 -0.045 0.000 1.022 154 D CA 0.966 54.921 54.000 -0.075 0.000 0.868 154 D CB 0.213 40.969 40.800 -0.072 0.000 0.953 154 D HN 0.472 nan 8.370 nan 0.000 0.514 155 A N 0.861 123.658 122.820 -0.040 0.000 2.095 155 A HA 0.416 4.734 4.320 -0.002 0.000 0.212 155 A C 1.368 178.939 177.584 -0.021 0.000 1.162 155 A CA 0.286 52.307 52.037 -0.027 0.000 0.753 155 A CB 0.053 19.039 19.000 -0.024 0.000 0.840 155 A HN 0.162 nan 8.150 nan 0.000 0.468 156 A N 0.470 123.277 122.820 -0.022 0.000 2.388 156 A HA 0.545 4.864 4.320 -0.002 0.000 0.257 156 A C 0.667 178.245 177.584 -0.011 0.000 1.095 156 A CA 0.541 52.569 52.037 -0.015 0.000 0.791 156 A CB -0.105 18.888 19.000 -0.012 0.000 1.029 156 A HN 0.754 nan 8.150 nan 0.000 0.489 157 T N -2.011 112.540 114.554 -0.005 0.000 2.693 157 T HA 0.485 4.833 4.350 -0.002 0.000 0.278 157 T C 1.260 175.964 174.700 0.007 0.000 0.994 157 T CA 0.230 62.331 62.100 0.001 0.000 1.033 157 T CB 0.704 69.573 68.868 0.002 0.000 1.342 157 T HN 1.251 nan 8.240 nan 0.000 0.538 158 S N -0.178 115.530 115.700 0.013 0.000 2.442 158 S HA 0.078 4.547 4.470 -0.002 0.000 0.236 158 S C 0.847 175.463 174.600 0.026 0.000 1.007 158 S CA 0.353 58.566 58.200 0.021 0.000 0.965 158 S CB -0.709 62.507 63.200 0.025 0.000 0.773 158 S HN 0.643 nan 8.310 nan 0.000 0.504 159 M N 2.627 122.239 119.600 0.020 0.000 2.294 159 M HA 0.424 4.903 4.480 -0.002 0.000 0.335 159 M C -2.922 173.375 176.300 -0.005 0.000 1.079 159 M CA -2.182 53.129 55.300 0.018 0.000 0.982 159 M CB 1.666 34.283 32.600 0.028 0.000 1.651 159 M HN -0.087 nan 8.290 nan 0.000 0.437 160 P HA 0.192 nan 4.420 nan 0.000 0.270 160 P C -0.891 176.380 177.300 -0.048 0.000 1.242 160 P CA 0.108 63.181 63.100 -0.045 0.000 0.768 160 P CB 0.365 32.017 31.700 -0.081 0.000 0.820 161 R N 2.989 123.471 120.500 -0.030 0.000 2.346 161 R HA 0.283 4.621 4.340 -0.002 0.000 0.311 161 R C 0.161 176.446 176.300 -0.024 0.000 0.983 161 R CA -0.788 55.297 56.100 -0.026 0.000 0.880 161 R CB 1.044 31.334 30.300 -0.017 0.000 1.100 161 R HN 0.316 nan 8.270 nan 0.000 0.453 162 K N 2.853 123.239 120.400 -0.022 0.000 2.339 162 K HA 0.230 4.549 4.320 -0.002 0.000 0.286 162 K C -0.919 175.671 176.600 -0.017 0.000 1.050 162 K CA -0.195 56.082 56.287 -0.016 0.000 0.956 162 K CB 0.904 33.398 32.500 -0.010 0.000 0.990 162 K HN 0.282 nan 8.250 nan 0.000 0.475 163 V N 3.187 123.088 119.914 -0.021 0.000 3.158 163 V HA 0.455 4.573 4.120 -0.002 0.000 0.311 163 V C -0.691 175.383 176.094 -0.034 0.000 1.181 163 V CA -1.111 61.175 62.300 -0.024 0.000 1.054 163 V CB 2.092 33.901 31.823 -0.023 0.000 1.085 163 V HN 0.730 nan 8.190 nan 0.000 0.446 164 R N 1.548 122.028 120.500 -0.033 0.000 2.393 164 R HA 0.473 4.812 4.340 -0.002 0.000 0.310 164 R C -0.912 175.360 176.300 -0.046 0.000 0.968 164 R CA -0.708 55.366 56.100 -0.044 0.000 0.867 164 R CB 0.972 31.251 30.300 -0.035 0.000 1.124 164 R HN 0.584 nan 8.270 nan 0.000 0.450 165 I N 5.851 126.383 120.570 -0.064 0.000 2.664 165 I HA -0.080 4.089 4.170 -0.002 0.000 0.284 165 I C 1.058 177.149 176.117 -0.044 0.000 1.154 165 I CA 0.418 61.684 61.300 -0.057 0.000 1.402 165 I CB 0.894 38.849 38.000 -0.075 0.000 1.395 165 I HN 0.621 nan 8.210 nan 0.000 0.545 166 V N 5.759 125.654 119.914 -0.031 0.000 2.922 166 V HA 0.062 4.180 4.120 -0.002 0.000 0.242 166 V C 0.558 176.638 176.094 -0.023 0.000 1.094 166 V CA 0.731 63.017 62.300 -0.024 0.000 1.106 166 V CB 0.264 32.077 31.823 -0.017 0.000 0.799 166 V HN 0.913 nan 8.190 nan 0.000 0.474 167 Q N -1.336 118.453 119.800 -0.019 0.000 2.426 167 Q HA 0.395 4.733 4.340 -0.002 0.000 0.278 167 Q C -0.719 175.268 176.000 -0.022 0.000 1.007 167 Q CA -0.462 55.328 55.803 -0.022 0.000 0.850 167 Q CB 2.124 30.856 28.738 -0.009 0.000 1.427 167 Q HN 0.185 nan 8.270 nan 0.000 0.391 168 I N 0.827 121.366 120.570 -0.051 0.000 2.927 168 I HA 0.089 4.257 4.170 -0.002 0.000 0.268 168 I C -0.023 176.059 176.117 -0.057 0.000 1.153 168 I CA -0.232 61.030 61.300 -0.062 0.000 1.459 168 I CB 0.190 38.121 38.000 -0.115 0.000 1.149 168 I HN 0.752 nan 8.210 nan 0.000 0.443 169 N N 1.625 120.270 118.700 -0.091 0.000 2.783 169 N HA -0.148 4.591 4.740 -0.002 0.000 0.247 169 N C 1.037 176.463 175.510 -0.140 0.000 1.089 169 N CA 0.937 53.934 53.050 -0.089 0.000 0.690 169 N CB -0.593 37.984 38.487 0.149 0.000 0.991 169 N HN 0.539 nan 8.380 nan 0.000 0.552 170 E N -0.125 119.905 120.200 -0.283 0.000 2.331 170 E HA -0.158 4.190 4.350 -0.002 0.000 0.199 170 E C 1.819 178.347 176.600 -0.120 0.000 1.008 170 E CA 0.651 56.805 56.400 -0.410 0.000 0.843 170 E CB -0.198 28.797 29.700 -1.175 0.000 0.761 170 E HN 0.772 nan 8.360 nan 0.000 0.507 171 I N -0.196 120.213 120.570 -0.269 0.000 2.493 171 I HA -0.174 3.995 4.170 -0.002 0.000 0.254 171 I C 1.534 177.548 176.117 -0.172 0.000 1.160 171 I CA 0.926 62.047 61.300 -0.299 0.000 1.445 171 I CB -0.043 37.648 38.000 -0.515 0.000 1.086 171 I HN -0.071 nan 8.210 nan 0.000 0.433 172 F N 0.169 120.161 119.950 0.070 0.000 2.797 172 F HA 0.104 4.629 4.527 -0.003 0.000 0.302 172 F C 0.870 176.725 175.800 0.092 0.000 1.130 172 F CA -0.542 57.499 58.000 0.067 0.000 1.387 172 F CB 0.065 39.093 39.000 0.048 0.000 1.107 172 F HN 0.039 nan 8.300 nan 0.000 0.577 173 Q N 0.748 120.723 119.800 0.292 0.000 2.256 173 Q HA 0.185 4.523 4.340 -0.002 0.000 0.254 173 Q C 1.027 177.115 176.000 0.146 0.000 0.916 173 Q CA -0.067 55.892 55.803 0.260 0.000 0.932 173 Q CB 2.520 31.516 28.738 0.430 0.000 1.207 173 Q HN 0.076 nan 8.270 nan 0.000 0.426 174 V N 1.514 121.471 119.914 0.072 0.000 2.374 174 V HA -0.078 4.040 4.120 -0.002 0.000 0.241 174 V C 0.555 176.612 176.094 -0.061 0.000 1.034 174 V CA 1.246 63.553 62.300 0.011 0.000 1.037 174 V CB 0.013 31.842 31.823 0.009 0.000 0.682 174 V HN 0.671 nan 8.190 nan 0.000 0.463 175 E N 0.907 121.068 120.200 -0.065 0.000 2.259 175 E HA 0.234 4.583 4.350 -0.002 0.000 0.281 175 E C 0.495 176.923 176.600 -0.286 0.000 1.037 175 E CA 0.567 56.890 56.400 -0.129 0.000 0.854 175 E CB 1.094 30.753 29.700 -0.069 0.000 1.051 175 E HN 0.551 nan 8.360 nan 0.000 0.409 176 T N -1.407 112.875 114.554 -0.455 0.000 3.043 176 T HA -0.039 4.310 4.350 -0.002 0.000 0.272 176 T C 0.946 175.258 174.700 -0.647 0.000 0.990 176 T CA -0.262 61.227 62.100 -1.019 0.000 0.897 176 T CB 0.106 68.313 68.868 -1.102 0.000 1.111 176 T HN 0.456 nan 8.240 nan 0.000 0.529 177 D N 1.981 122.207 120.400 -0.290 0.000 2.263 177 D HA -0.201 4.437 4.640 -0.002 0.000 0.208 177 D C 1.657 177.934 176.300 -0.039 0.000 0.971 177 D CA 0.772 54.693 54.000 -0.132 0.000 0.867 177 D CB -0.175 40.578 40.800 -0.079 0.000 0.929 177 D HN 0.465 nan 8.370 nan 0.000 0.492 178 Q N -0.938 118.859 119.800 -0.005 0.000 2.432 178 Q HA -0.008 4.331 4.340 -0.002 0.000 0.205 178 Q C 1.629 177.775 176.000 0.244 0.000 0.945 178 Q CA 0.011 55.877 55.803 0.105 0.000 0.924 178 Q CB -0.077 28.726 28.738 0.109 0.000 1.016 178 Q HN 0.207 nan 8.270 nan 0.000 0.503 179 F N 0.947 120.903 119.950 0.010 0.000 2.087 179 F HA -0.264 4.262 4.527 -0.003 0.000 0.299 179 F C 2.383 178.187 175.800 0.008 0.000 1.100 179 F CA 1.431 59.434 58.000 0.006 0.000 1.226 179 F CB -1.210 37.791 39.000 0.002 0.000 0.983 179 F HN 0.032 nan 8.300 nan 0.000 0.479 180 T N -0.837 113.840 114.554 0.205 0.000 2.985 180 T HA -0.109 4.239 4.350 -0.002 0.000 0.266 180 T C 1.882 176.633 174.700 0.084 0.000 1.076 180 T CA 0.771 62.940 62.100 0.115 0.000 1.135 180 T CB -0.122 68.794 68.868 0.079 0.000 0.890 180 T HN 0.330 nan 8.240 nan 0.000 0.480 181 Q N 0.279 120.131 119.800 0.087 0.000 2.172 181 Q HA 0.092 4.431 4.340 -0.002 0.000 0.200 181 Q C 2.159 178.201 176.000 0.070 0.000 0.964 181 Q CA 0.902 56.745 55.803 0.067 0.000 0.855 181 Q CB -0.180 28.596 28.738 0.063 0.000 0.918 181 Q HN 0.458 nan 8.270 nan 0.000 0.444 182 L N -0.261 121.011 121.223 0.081 0.000 2.049 182 L HA -0.164 4.175 4.340 -0.002 0.000 0.203 182 L C 2.094 178.998 176.870 0.057 0.000 1.074 182 L CA 0.334 55.212 54.840 0.063 0.000 0.749 182 L CB -0.351 41.737 42.059 0.048 0.000 0.907 182 L HN 0.218 nan 8.230 nan 0.000 0.439 183 L N 0.148 121.403 121.223 0.053 0.000 1.997 183 L HA -0.318 4.020 4.340 -0.002 0.000 0.216 183 L C 2.247 179.147 176.870 0.050 0.000 1.074 183 L CA 1.891 56.758 54.840 0.044 0.000 0.763 183 L CB -1.167 40.919 42.059 0.045 0.000 0.890 183 L HN 0.299 nan 8.230 nan 0.000 0.434 184 D N -0.823 119.607 120.400 0.050 0.000 2.221 184 D HA -0.117 4.522 4.640 -0.002 0.000 0.204 184 D C 1.875 178.204 176.300 0.048 0.000 0.982 184 D CA 1.311 55.337 54.000 0.042 0.000 0.857 184 D CB 0.024 40.846 40.800 0.037 0.000 0.934 184 D HN 0.391 nan 8.370 nan 0.000 0.475 185 A N 0.301 123.163 122.820 0.069 0.000 2.307 185 A HA 0.006 4.325 4.320 -0.002 0.000 0.218 185 A C 0.204 177.906 177.584 0.196 0.000 1.228 185 A CA 0.052 52.148 52.037 0.099 0.000 0.857 185 A CB 0.169 19.230 19.000 0.103 0.000 0.897 185 A HN -0.048 nan 8.150 nan 0.000 0.495 186 D N -0.890 119.598 120.400 0.147 0.000 2.811 186 D HA -0.167 4.472 4.640 -0.002 0.000 0.231 186 D C -0.278 176.144 176.300 0.204 0.000 1.157 186 D CA 1.006 55.111 54.000 0.176 0.000 0.716 186 D CB -1.492 39.401 40.800 0.155 0.000 1.077 186 D HN 0.595 nan 8.370 nan 0.000 0.428 187 I N 0.712 121.345 120.570 0.104 0.000 2.291 187 I HA 0.264 4.433 4.170 -0.002 0.000 0.292 187 I C 1.067 177.158 176.117 -0.042 0.000 1.064 187 I CA 0.179 61.455 61.300 -0.040 0.000 1.269 187 I CB 0.665 38.646 38.000 -0.031 0.000 1.418 187 I HN -0.134 nan 8.210 nan 0.000 0.485 188 R N 3.157 123.613 120.500 -0.072 0.000 2.844 188 R HA 0.553 4.892 4.340 -0.002 0.000 0.264 188 R C 0.678 176.935 176.300 -0.072 0.000 1.077 188 R CA -0.917 55.146 56.100 -0.062 0.000 0.953 188 R CB 1.459 31.736 30.300 -0.038 0.000 1.272 188 R HN 0.202 nan 8.270 nan 0.000 0.447 189 V N -0.953 118.925 119.914 -0.061 0.000 0.629 189 V HA -0.420 3.698 4.120 -0.002 0.000 0.092 189 V C 0.889 176.953 176.094 -0.050 0.000 1.516 189 V CA 2.318 64.588 62.300 -0.052 0.000 3.288 189 V CB -1.640 30.159 31.823 -0.039 0.000 0.553 189 V HN 0.986 nan 8.190 nan 0.000 0.561 190 G N -3.646 105.121 108.800 -0.055 0.000 3.382 190 G HA2 0.592 4.551 3.960 -0.002 0.000 0.183 190 G HA3 0.592 4.551 3.960 -0.002 0.000 0.183 190 G C -0.202 174.661 174.900 -0.061 0.000 1.246 190 G CA 0.873 45.931 45.100 -0.070 0.000 0.828 190 G HN 1.610 nan 8.290 nan 0.000 0.728 191 S N 0.108 115.758 115.700 -0.083 0.000 2.708 191 S HA 0.078 4.547 4.470 -0.002 0.000 0.262 191 S C -1.581 172.892 174.600 -0.212 0.000 0.611 191 S CA -0.454 57.649 58.200 -0.162 0.000 0.698 191 S CB -0.699 62.389 63.200 -0.186 0.000 1.138 191 S HN 0.507 nan 8.310 nan 0.000 0.545 192 E N 2.509 122.614 120.200 -0.160 0.000 2.130 192 E HA 0.533 4.882 4.350 -0.002 0.000 0.284 192 E C 0.178 176.726 176.600 -0.087 0.000 1.018 192 E CA -0.639 55.709 56.400 -0.088 0.000 0.817 192 E CB 1.482 31.171 29.700 -0.020 0.000 1.078 192 E HN 0.475 nan 8.360 nan 0.000 0.396 193 V N 0.195 120.061 119.914 -0.081 0.000 2.962 193 V HA 0.462 4.580 4.120 -0.002 0.000 0.313 193 V C -0.556 175.530 176.094 -0.013 0.000 1.099 193 V CA -1.139 61.132 62.300 -0.049 0.000 0.971 193 V CB 2.147 33.905 31.823 -0.109 0.000 1.028 193 V HN 0.587 nan 8.190 nan 0.000 0.430 194 E N 4.714 124.918 120.200 0.008 0.000 2.227 194 E HA 0.534 4.882 4.350 -0.002 0.000 0.282 194 E C -0.367 176.229 176.600 -0.007 0.000 1.015 194 E CA -0.416 55.980 56.400 -0.007 0.000 0.823 194 E CB 2.335 32.024 29.700 -0.018 0.000 1.081 194 E HN 0.979 nan 8.360 nan 0.000 0.396 195 I N -0.307 120.256 120.570 -0.012 0.000 2.562 195 I HA 0.540 4.709 4.170 -0.002 0.000 0.301 195 I C -0.261 175.852 176.117 -0.008 0.000 1.003 195 I CA -0.854 60.441 61.300 -0.008 0.000 1.127 195 I CB 1.664 39.658 38.000 -0.010 0.000 1.304 195 I HN 0.325 nan 8.210 nan 0.000 0.446 196 V N 2.090 122.004 119.914 -0.001 0.000 5.259 196 V HA 0.594 4.713 4.120 -0.002 0.000 0.136 196 V C -0.202 175.896 176.094 0.006 0.000 0.888 196 V CA 0.023 62.324 62.300 0.002 0.000 1.412 196 V CB 0.131 31.958 31.823 0.007 0.000 2.358 196 V HN 1.000 nan 8.190 nan 0.000 0.398 197 D N -1.751 118.657 120.400 0.013 0.000 3.122 197 D HA 0.342 4.980 4.640 -0.002 0.000 0.304 197 D C -1.214 175.098 176.300 0.020 0.000 1.162 197 D CA -0.278 53.731 54.000 0.014 0.000 0.715 197 D CB 1.254 42.060 40.800 0.010 0.000 1.299 197 D HN 0.571 nan 8.370 nan 0.000 0.465 201 H N 1.893 120.983 119.070 0.033 0.000 3.177 201 H HA 0.761 5.315 4.556 -0.002 0.000 0.314 201 H C -0.798 174.548 175.328 0.029 0.000 1.059 201 H CA -0.564 55.503 56.048 0.033 0.000 1.515 201 H CB 0.874 30.654 29.762 0.029 0.000 1.672 201 H HN 0.698 nan 8.280 nan 0.000 0.514 202 I N 2.458 123.047 120.570 0.031 0.000 2.428 202 I HA 0.436 4.605 4.170 -0.002 0.000 0.296 202 I C 0.023 176.156 176.117 0.027 0.000 0.985 202 I CA -0.483 60.832 61.300 0.025 0.000 1.260 202 I CB 2.197 40.209 38.000 0.020 0.000 1.389 202 I HN 0.614 nan 8.210 nan 0.000 0.484 203 T N 6.747 121.315 114.554 0.023 0.000 2.824 203 T HA 0.511 4.859 4.350 -0.002 0.000 0.282 203 T C -0.324 174.389 174.700 0.021 0.000 0.993 203 T CA -0.522 61.593 62.100 0.025 0.000 0.967 203 T CB 1.210 70.094 68.868 0.025 0.000 0.960 203 T HN 0.264 nan 8.240 nan 0.000 0.441 204 L N 2.957 124.195 121.223 0.025 0.000 2.264 204 L HA 0.513 4.851 4.340 -0.002 0.000 0.289 204 L C 0.090 176.983 176.870 0.037 0.000 1.044 204 L CA -0.531 54.322 54.840 0.022 0.000 0.807 204 L CB 1.278 43.348 42.059 0.018 0.000 1.192 204 L HN 0.612 nan 8.230 nan 0.000 0.425 205 S N 1.799 117.524 115.700 0.041 0.000 2.473 205 S HA 0.387 4.856 4.470 -0.002 0.000 0.307 205 S C -0.680 173.994 174.600 0.124 0.000 1.094 205 S CA -0.532 57.707 58.200 0.064 0.000 1.070 205 S CB 1.272 64.495 63.200 0.038 0.000 1.019 205 S HN 0.557 nan 8.310 nan 0.000 0.480 206 H N 2.768 121.837 119.070 -0.002 0.000 2.761 206 H HA 0.235 4.790 4.556 -0.003 0.000 0.263 206 H C -0.825 174.501 175.328 -0.003 0.000 1.292 206 H CA -0.468 55.577 56.048 -0.004 0.000 1.540 206 H CB -0.287 29.474 29.762 -0.002 0.000 1.569 206 H HN 0.770 nan 8.280 nan 0.000 0.510 207 N N 2.205 120.877 118.700 -0.047 0.000 2.771 207 N HA -0.137 4.602 4.740 -0.002 0.000 0.249 207 N C -0.193 175.264 175.510 -0.090 0.000 1.069 207 N CA 1.061 54.043 53.050 -0.114 0.000 0.688 207 N CB -0.962 37.387 38.487 -0.231 0.000 0.928 207 N HN 0.768 nan 8.380 nan 0.000 0.551 208 G N 0.203 108.977 108.800 -0.043 0.000 4.106 208 G HA2 0.417 4.376 3.960 -0.002 0.000 0.344 208 G HA3 0.417 4.376 3.960 -0.002 0.000 0.344 208 G C -0.224 174.677 174.900 0.001 0.000 1.477 208 G CA -0.556 44.536 45.100 -0.014 0.000 1.068 208 G HN 0.071 nan 8.290 nan 0.000 0.488 209 K N 1.854 122.260 120.400 0.010 0.000 2.244 209 K HA 0.308 4.627 4.320 -0.002 0.000 0.260 209 K C -1.086 175.541 176.600 0.044 0.000 0.951 209 K CA -0.803 55.498 56.287 0.024 0.000 0.826 209 K CB 2.204 34.716 32.500 0.020 0.000 1.108 209 K HN 0.335 nan 8.250 nan 0.000 0.433 210 D N 2.384 122.806 120.400 0.037 0.000 2.198 210 D HA 0.194 4.832 4.640 -0.002 0.000 0.245 210 D C -0.473 175.852 176.300 0.041 0.000 1.079 210 D CA -0.389 53.635 54.000 0.039 0.000 0.854 210 D CB 2.167 42.987 40.800 0.033 0.000 1.148 210 D HN 0.044 nan 8.370 nan 0.000 0.456 211 V N 2.851 122.791 119.914 0.044 0.000 2.325 211 V HA 0.064 4.182 4.120 -0.002 0.000 0.280 211 V C 0.360 176.478 176.094 0.040 0.000 1.016 211 V CA -0.907 61.419 62.300 0.044 0.000 0.818 211 V CB 0.981 32.834 31.823 0.050 0.000 1.019 211 V HN 0.423 nan 8.190 nan 0.000 0.434 212 E N 5.800 126.022 120.200 0.036 0.000 2.341 212 E HA 0.189 4.538 4.350 -0.002 0.000 0.256 212 E C -0.649 175.975 176.600 0.040 0.000 1.125 212 E CA -0.196 56.225 56.400 0.035 0.000 0.939 212 E CB 0.530 30.249 29.700 0.031 0.000 0.991 212 E HN 0.551 nan 8.360 nan 0.000 0.458 213 L N 4.620 125.869 121.223 0.043 0.000 2.360 213 L HA 0.173 4.512 4.340 -0.002 0.000 0.276 213 L C 0.739 177.642 176.870 0.054 0.000 1.121 213 L CA -0.482 54.389 54.840 0.053 0.000 0.845 213 L CB 0.299 42.392 42.059 0.056 0.000 1.143 213 L HN 0.494 nan 8.230 nan 0.000 0.452 214 L N 2.832 124.087 121.223 0.054 0.000 2.464 214 L HA 0.021 4.359 4.340 -0.002 0.000 0.264 214 L C 1.277 178.188 176.870 0.069 0.000 1.199 214 L CA -0.267 54.603 54.840 0.050 0.000 0.818 214 L CB 0.767 42.847 42.059 0.037 0.000 1.102 214 L HN 0.676 nan 8.230 nan 0.000 0.473 215 D N 0.395 120.835 120.400 0.067 0.000 2.123 215 D HA -0.203 4.435 4.640 -0.002 0.000 0.196 215 D C 1.454 177.826 176.300 0.120 0.000 0.992 215 D CA 1.399 55.465 54.000 0.110 0.000 0.833 215 D CB 0.039 40.890 40.800 0.086 0.000 0.954 215 D HN 0.532 nan 8.370 nan 0.000 0.455 216 D N 0.115 120.541 120.400 0.043 0.000 2.116 216 D HA -0.148 4.491 4.640 -0.002 0.000 0.193 216 D C 2.158 178.530 176.300 0.120 0.000 0.998 216 D CA 0.583 54.608 54.000 0.042 0.000 0.836 216 D CB -0.001 40.818 40.800 0.032 0.000 0.951 216 D HN 0.086 nan 8.370 nan 0.000 0.449 217 L N 1.199 122.495 121.223 0.122 0.000 2.027 217 L HA -0.052 4.286 4.340 -0.002 0.000 0.206 217 L C 2.372 179.315 176.870 0.123 0.000 1.074 217 L CA 1.474 56.395 54.840 0.135 0.000 0.745 217 L CB -0.980 41.159 42.059 0.134 0.000 0.898 217 L HN -0.097 nan 8.230 nan 0.000 0.433 218 A N -1.690 121.201 122.820 0.119 0.000 1.940 218 A HA -0.270 4.048 4.320 -0.002 0.000 0.219 218 A C 2.221 179.863 177.584 0.097 0.000 1.176 218 A CA 1.754 53.847 52.037 0.094 0.000 0.631 218 A CB -0.981 18.070 19.000 0.084 0.000 0.814 218 A HN 0.648 nan 8.150 nan 0.000 0.446 219 H N -1.915 117.173 119.070 0.032 0.000 2.521 219 H HA -0.030 4.524 4.556 -0.002 0.000 0.286 219 H C 1.452 176.797 175.328 0.028 0.000 1.034 219 H CA 1.565 57.627 56.048 0.023 0.000 1.278 219 H CB 0.333 30.105 29.762 0.017 0.000 1.386 219 H HN 0.496 nan 8.280 nan 0.000 0.567 220 T N -0.050 114.598 114.554 0.156 0.000 2.987 220 T HA 0.188 4.537 4.350 -0.002 0.000 0.248 220 T C 0.814 175.574 174.700 0.099 0.000 0.997 220 T CA -0.259 61.920 62.100 0.132 0.000 1.013 220 T CB 0.674 69.646 68.868 0.174 0.000 1.077 220 T HN 0.030 nan 8.240 nan 0.000 0.483 221 I N 3.319 123.935 120.570 0.077 0.000 2.668 221 I HA 0.117 4.286 4.170 -0.002 0.000 0.285 221 I C 0.409 176.540 176.117 0.024 0.000 1.168 221 I CA 0.168 61.493 61.300 0.042 0.000 1.424 221 I CB 0.336 38.353 38.000 0.027 0.000 1.377 221 I HN -0.085 nan 8.210 nan 0.000 0.560 222 R N 6.476 126.985 120.500 0.016 0.000 2.460 222 R HA 0.610 4.948 4.340 -0.002 0.000 0.303 222 R C -0.567 175.728 176.300 -0.009 0.000 0.968 222 R CA -0.864 55.239 56.100 0.004 0.000 0.889 222 R CB 1.942 32.249 30.300 0.012 0.000 1.123 222 R HN 0.536 nan 8.270 nan 0.000 0.455 223 I N -1.680 118.882 120.570 -0.013 0.000 3.023 223 I HA 0.550 4.718 4.170 -0.002 0.000 0.312 223 I C -0.206 175.901 176.117 -0.017 0.000 1.056 223 I CA -0.941 60.348 61.300 -0.019 0.000 1.033 223 I CB 1.675 39.661 38.000 -0.022 0.000 1.233 223 I HN 0.623 nan 8.210 nan 0.000 0.462 224 E N 0.770 120.959 120.200 -0.018 0.000 2.317 224 E HA 0.462 4.811 4.350 -0.002 0.000 0.270 224 E C -1.214 175.376 176.600 -0.016 0.000 0.885 224 E CA -0.855 55.535 56.400 -0.015 0.000 0.760 224 E CB 1.560 31.252 29.700 -0.013 0.000 1.227 224 E HN 0.517 nan 8.360 nan 0.000 0.434 225 E N 1.647 121.839 120.200 -0.013 0.000 2.438 225 E HA 0.080 4.428 4.350 -0.002 0.000 0.261 225 E C 0.371 176.964 176.600 -0.012 0.000 1.103 225 E CA 0.102 56.495 56.400 -0.012 0.000 0.959 225 E CB 0.403 30.097 29.700 -0.009 0.000 0.958 225 E HN 0.398 nan 8.360 nan 0.000 0.447 226 L N 0.000 121.216 121.223 -0.011 0.000 2.949 226 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 226 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 226 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 226 L HN 0.000 nan 8.230 nan 0.000 0.502