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 1g3t_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLVDTTEMYL RTIYELEEEG VTPLRARIAE RLEQSGPTVS QTVARMERDG DATA SEQUENCE LVVVASDRSL QMTPTGRTLA TAVMRKHRLA ERLLTDIIGL DINKVHDEAS DATA SEQUENCE RWEHVMSDEV ERRLVKVLKD VSRSPFGNPI PGLDELGVXX XXXXXPGTRV DATA SEQUENCE IDAATSMPRK VRIVQINEIF QVETDQFTQL LDADIRVGSE VEIVDRXXHI 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 0.000 176.259 176.300 -0.068 0.000 2.045 3 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 3 D CB 0.000 40.753 40.800 -0.079 0.000 0.688 4 L N 2.086 123.273 121.223 -0.059 0.000 2.017 4 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 4 L C 2.178 179.008 176.870 -0.067 0.000 1.073 4 L CA 1.069 55.870 54.840 -0.065 0.000 0.745 4 L CB -0.533 41.493 42.059 -0.054 0.000 0.894 4 L HN 0.428 nan 8.230 nan 0.000 0.432 5 V N -0.200 119.679 119.914 -0.059 0.000 2.261 5 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 5 V C 2.097 178.148 176.094 -0.070 0.000 1.047 5 V CA 2.018 64.290 62.300 -0.047 0.000 1.015 5 V CB -0.626 31.177 31.823 -0.033 0.000 0.642 5 V HN 0.401 nan 8.190 nan 0.000 0.446 6 D N 0.000 120.305 120.400 -0.160 0.000 2.178 6 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 6 D C 2.278 178.443 176.300 -0.225 0.000 0.980 6 D CA 1.718 55.476 54.000 -0.402 0.000 0.842 6 D CB -0.386 40.074 40.800 -0.568 0.000 0.948 6 D HN 0.432 nan 8.370 nan 0.000 0.472 7 T N -0.249 114.255 114.554 -0.084 0.000 2.812 7 T HA -0.091 4.259 4.350 -0.000 0.000 0.264 7 T C 2.045 176.804 174.700 0.098 0.000 1.042 7 T CA 1.441 63.563 62.100 0.036 0.000 1.140 7 T CB -0.454 68.391 68.868 -0.039 0.000 0.870 7 T HN 0.116 nan 8.240 nan 0.000 0.445 8 T N 2.132 116.683 114.554 -0.005 0.000 2.708 8 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 8 T C 1.979 176.755 174.700 0.128 0.000 1.037 8 T CA 1.267 63.378 62.100 0.017 0.000 1.146 8 T CB -0.295 68.561 68.868 -0.019 0.000 0.865 8 T HN 0.524 nan 8.240 nan 0.000 0.435 9 E N 0.759 121.040 120.200 0.135 0.000 2.058 9 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 9 E C 2.193 178.942 176.600 0.249 0.000 0.997 9 E CA 1.222 57.742 56.400 0.200 0.000 0.801 9 E CB -0.282 29.601 29.700 0.305 0.000 0.746 9 E HN 0.457 nan 8.360 nan 0.000 0.450 10 M N -0.019 119.783 119.600 0.337 0.000 2.117 10 M HA -0.212 4.268 4.480 -0.000 0.000 0.262 10 M C 1.782 178.208 176.300 0.211 0.000 1.065 10 M CA 1.580 57.048 55.300 0.279 0.000 1.114 10 M CB -0.087 32.692 32.600 0.298 0.000 1.361 10 M HN 0.074 nan 8.290 nan 0.000 0.408 11 Y N 0.817 121.157 120.300 0.066 0.000 2.200 11 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 11 Y C 2.138 178.068 175.900 0.051 0.000 1.137 11 Y CA 1.672 59.801 58.100 0.048 0.000 1.163 11 Y CB -0.569 37.912 38.460 0.036 0.000 0.988 11 Y HN 0.227 nan 8.280 nan 0.000 0.518 12 L N -0.615 120.741 121.223 0.220 0.000 2.046 12 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 12 L C 2.668 179.612 176.870 0.124 0.000 1.077 12 L CA 1.478 56.408 54.840 0.150 0.000 0.747 12 L CB -0.472 41.659 42.059 0.120 0.000 0.896 12 L HN 0.115 nan 8.230 nan 0.000 0.432 13 R N -0.296 120.252 120.500 0.080 0.000 2.092 13 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 13 R C 2.149 178.478 176.300 0.048 0.000 1.119 13 R CA 1.787 57.898 56.100 0.018 0.000 0.970 13 R CB -0.186 30.072 30.300 -0.070 0.000 0.864 13 R HN 0.275 nan 8.270 nan 0.000 0.440 14 T N 1.482 116.052 114.554 0.028 0.000 2.708 14 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 14 T C 1.853 176.569 174.700 0.028 0.000 1.037 14 T CA 1.566 63.662 62.100 -0.007 0.000 1.146 14 T CB -0.132 68.682 68.868 -0.090 0.000 0.865 14 T HN 0.218 nan 8.240 nan 0.000 0.435 15 I N -0.140 120.465 120.570 0.058 0.000 2.286 15 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 15 I C 2.271 178.436 176.117 0.080 0.000 1.115 15 I CA 1.439 62.775 61.300 0.060 0.000 1.392 15 I CB -0.431 37.617 38.000 0.079 0.000 1.065 15 I HN 0.209 nan 8.210 nan 0.000 0.418 16 Y N 1.983 122.278 120.300 -0.008 0.000 2.181 16 Y HA -0.250 4.300 4.550 0.000 0.000 0.288 16 Y C 2.440 178.328 175.900 -0.021 0.000 1.146 16 Y CA 1.728 59.822 58.100 -0.009 0.000 1.164 16 Y CB -0.165 38.290 38.460 -0.008 0.000 0.982 16 Y HN 0.188 nan 8.280 nan 0.000 0.515 17 E N -0.048 120.270 120.200 0.195 0.000 2.077 17 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 17 E C 2.239 178.842 176.600 0.006 0.000 0.989 17 E CA 1.507 57.964 56.400 0.094 0.000 0.800 17 E CB -0.342 29.381 29.700 0.037 0.000 0.746 17 E HN 0.470 nan 8.360 nan 0.000 0.452 18 L N 1.091 122.309 121.223 -0.009 0.000 2.046 18 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 18 L C 2.456 179.295 176.870 -0.051 0.000 1.077 18 L CA 1.286 56.107 54.840 -0.031 0.000 0.747 18 L CB -0.421 41.621 42.059 -0.027 0.000 0.896 18 L HN 0.151 nan 8.230 nan 0.000 0.432 19 E N -0.056 120.098 120.200 -0.077 0.000 2.058 19 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 19 E C 2.101 178.618 176.600 -0.138 0.000 0.997 19 E CA 1.558 57.885 56.400 -0.123 0.000 0.801 19 E CB -0.085 29.497 29.700 -0.197 0.000 0.746 19 E HN 0.447 nan 8.360 nan 0.000 0.450 20 E N 0.715 120.816 120.200 -0.165 0.000 2.153 20 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 20 E C 1.501 178.068 176.600 -0.055 0.000 0.988 20 E CA 1.004 57.334 56.400 -0.118 0.000 0.811 20 E CB 0.121 29.787 29.700 -0.057 0.000 0.746 20 E HN 0.252 nan 8.360 nan 0.000 0.466 21 E N -1.209 118.965 120.200 -0.043 0.000 2.482 21 E HA 0.018 4.367 4.350 -0.000 0.000 0.196 21 E C 0.885 177.464 176.600 -0.035 0.000 1.047 21 E CA 0.346 56.727 56.400 -0.032 0.000 0.869 21 E CB 0.347 30.027 29.700 -0.032 0.000 0.836 21 E HN 0.448 nan 8.360 nan 0.000 0.520 22 G N 0.997 109.771 108.800 -0.045 0.000 2.136 22 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 22 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 22 G C 0.203 175.082 174.900 -0.035 0.000 0.989 22 G CA 0.158 45.235 45.100 -0.040 0.000 0.682 22 G HN 0.146 nan 8.290 nan 0.000 0.522 23 V N 0.823 120.715 119.914 -0.036 0.000 2.716 23 V HA 0.610 4.730 4.120 -0.000 0.000 0.304 23 V C 1.024 177.100 176.094 -0.030 0.000 1.053 23 V CA -0.025 62.256 62.300 -0.031 0.000 0.984 23 V CB 1.718 33.522 31.823 -0.031 0.000 1.021 23 V HN 0.319 nan 8.190 nan 0.000 0.467 24 T N 5.542 120.082 114.554 -0.023 0.000 2.814 24 T HA 0.220 4.570 4.350 -0.000 0.000 0.297 24 T C -2.433 172.257 174.700 -0.016 0.000 0.956 24 T CA -0.790 61.298 62.100 -0.019 0.000 1.123 24 T CB 0.861 69.721 68.868 -0.014 0.000 0.902 24 T HN 0.457 nan 8.240 nan 0.000 0.528 25 P HA 0.210 nan 4.420 nan 0.000 0.241 25 P C -0.658 176.644 177.300 0.003 0.000 1.760 25 P CA 0.044 63.141 63.100 -0.005 0.000 1.081 25 P CB -0.247 31.454 31.700 0.002 0.000 1.975 26 L N 1.552 122.773 121.223 -0.002 0.000 2.325 26 L HA 0.377 4.717 4.340 -0.000 0.000 0.279 26 L C 1.930 178.804 176.870 0.006 0.000 1.054 26 L CA -0.809 54.033 54.840 0.004 0.000 0.804 26 L CB 1.348 43.406 42.059 -0.001 0.000 1.200 26 L HN 0.131 nan 8.230 nan 0.000 0.436 27 R N 1.770 122.281 120.500 0.018 0.000 2.103 27 R HA -0.219 4.121 4.340 -0.000 0.000 0.242 27 R C 2.063 178.369 176.300 0.010 0.000 1.142 27 R CA 1.753 57.869 56.100 0.027 0.000 0.960 27 R CB -0.405 29.920 30.300 0.042 0.000 0.858 27 R HN 0.872 nan 8.270 nan 0.000 0.439 28 A N 1.064 123.886 122.820 0.005 0.000 1.933 28 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 28 A C 2.012 179.587 177.584 -0.015 0.000 1.175 28 A CA 1.161 53.196 52.037 -0.003 0.000 0.628 28 A CB -0.272 18.726 19.000 -0.002 0.000 0.814 28 A HN 0.106 nan 8.150 nan 0.000 0.444 29 R N -0.289 120.200 120.500 -0.018 0.000 2.062 29 R HA -0.000 4.340 4.340 -0.000 0.000 0.231 29 R C 2.051 178.322 176.300 -0.047 0.000 1.136 29 R CA 1.432 57.514 56.100 -0.029 0.000 0.948 29 R CB -0.950 29.335 30.300 -0.026 0.000 0.845 29 R HN 0.643 nan 8.270 nan 0.000 0.430 30 I N 0.736 121.273 120.570 -0.055 0.000 2.226 30 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 30 I C 2.478 178.515 176.117 -0.133 0.000 1.100 30 I CA 1.378 62.613 61.300 -0.109 0.000 1.374 30 I CB -0.432 37.497 38.000 -0.117 0.000 1.057 30 I HN 0.107 nan 8.210 nan 0.000 0.413 31 A N 0.210 122.984 122.820 -0.076 0.000 1.902 31 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 31 A C 2.283 179.837 177.584 -0.049 0.000 1.181 31 A CA 1.949 53.954 52.037 -0.053 0.000 0.623 31 A CB -0.597 18.397 19.000 -0.009 0.000 0.818 31 A HN 0.498 nan 8.150 nan 0.000 0.443 32 E N -0.543 119.632 120.200 -0.042 0.000 2.017 32 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 32 E C 2.263 178.835 176.600 -0.046 0.000 0.997 32 E CA 1.412 57.790 56.400 -0.036 0.000 0.804 32 E CB -0.129 29.552 29.700 -0.031 0.000 0.757 32 E HN 0.417 nan 8.360 nan 0.000 0.448 33 R N 0.719 121.182 120.500 -0.060 0.000 2.115 33 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 33 R C 2.254 178.513 176.300 -0.068 0.000 1.133 33 R CA 1.869 57.929 56.100 -0.067 0.000 0.935 33 R CB -0.783 29.469 30.300 -0.080 0.000 0.853 33 R HN 0.302 nan 8.270 nan 0.000 0.433 34 L N 0.542 121.703 121.223 -0.102 0.000 2.465 34 L HA 0.065 4.405 4.340 -0.000 0.000 0.224 34 L C -0.029 176.812 176.870 -0.048 0.000 1.145 34 L CA 0.589 55.368 54.840 -0.101 0.000 0.834 34 L CB -0.500 41.431 42.059 -0.213 0.000 0.944 34 L HN 0.377 nan 8.230 nan 0.000 0.451 35 E N 1.040 121.217 120.200 -0.039 0.000 2.246 35 E HA -0.182 4.168 4.350 -0.000 0.000 0.211 35 E C -0.397 176.201 176.600 -0.003 0.000 1.278 35 E CA 0.169 56.560 56.400 -0.016 0.000 0.694 35 E CB -0.895 28.801 29.700 -0.006 0.000 1.166 35 E HN 0.454 nan 8.360 nan 0.000 0.370 36 Q N -0.116 119.682 119.800 -0.003 0.000 2.421 36 Q HA 0.410 4.750 4.340 -0.000 0.000 0.280 36 Q C -0.089 175.925 176.000 0.024 0.000 1.085 36 Q CA -0.557 55.261 55.803 0.024 0.000 0.807 36 Q CB 2.149 30.915 28.738 0.047 0.000 1.405 36 Q HN 0.289 nan 8.270 nan 0.000 0.419 37 S N -0.641 115.079 115.700 0.033 0.000 2.576 37 S HA 0.239 4.709 4.470 -0.000 0.000 0.276 37 S C 1.250 175.873 174.600 0.038 0.000 1.339 37 S CA 0.104 58.321 58.200 0.028 0.000 1.039 37 S CB 1.063 64.279 63.200 0.026 0.000 0.902 37 S HN 0.818 nan 8.310 nan 0.000 0.516 38 G N 2.334 111.151 108.800 0.029 0.000 2.469 38 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.219 38 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.219 38 G C -1.019 173.907 174.900 0.044 0.000 1.150 38 G CA 0.785 45.906 45.100 0.035 0.000 0.763 38 G HN 0.679 nan 8.290 nan 0.000 0.561 39 P HA -0.033 nan 4.420 nan 0.000 0.216 39 P C 2.035 179.359 177.300 0.040 0.000 1.150 39 P CA 1.582 64.701 63.100 0.031 0.000 0.837 39 P CB -0.120 31.594 31.700 0.023 0.000 0.786 40 T N -0.352 114.235 114.554 0.054 0.000 2.701 40 T HA -0.121 4.229 4.350 -0.000 0.000 0.263 40 T C 1.824 176.586 174.700 0.104 0.000 1.040 40 T CA 1.740 63.880 62.100 0.068 0.000 1.147 40 T CB -1.206 67.713 68.868 0.085 0.000 0.865 40 T HN 0.023 nan 8.240 nan 0.000 0.426 41 V N 1.010 121.024 119.914 0.165 0.000 2.469 41 V HA -0.159 3.961 4.120 -0.000 0.000 0.251 41 V C 2.237 178.423 176.094 0.153 0.000 1.064 41 V CA 2.126 64.594 62.300 0.281 0.000 1.066 41 V CB -1.159 30.821 31.823 0.262 0.000 0.667 41 V HN 0.372 nan 8.190 nan 0.000 0.461 42 S N 0.185 115.936 115.700 0.085 0.000 2.356 42 S HA -0.261 4.209 4.470 -0.000 0.000 0.223 42 S C 1.967 176.578 174.600 0.018 0.000 1.032 42 S CA 1.922 60.150 58.200 0.047 0.000 1.005 42 S CB -0.488 62.732 63.200 0.034 0.000 0.867 42 S HN 0.855 nan 8.310 nan 0.000 0.449 43 Q N 0.760 120.565 119.800 0.008 0.000 2.119 43 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 43 Q C 1.727 177.691 176.000 -0.061 0.000 0.972 43 Q CA 1.614 57.406 55.803 -0.019 0.000 0.847 43 Q CB -0.296 28.433 28.738 -0.014 0.000 0.903 43 Q HN 0.475 nan 8.270 nan 0.000 0.433 44 T N 0.297 114.789 114.554 -0.103 0.000 2.770 44 T HA -0.060 4.290 4.350 -0.000 0.000 0.263 44 T C 1.895 176.467 174.700 -0.214 0.000 1.039 44 T CA 1.244 63.190 62.100 -0.257 0.000 1.142 44 T CB -0.139 68.380 68.868 -0.582 0.000 0.868 44 T HN 0.109 nan 8.240 nan 0.000 0.435 45 V N 1.837 121.691 119.914 -0.101 0.000 2.407 45 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 45 V C 2.871 178.949 176.094 -0.026 0.000 1.055 45 V CA 1.617 63.903 62.300 -0.025 0.000 1.049 45 V CB -1.167 30.689 31.823 0.056 0.000 0.662 45 V HN 0.516 nan 8.190 nan 0.000 0.455 46 A N -0.037 122.767 122.820 -0.026 0.000 1.902 46 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 46 A C 2.401 179.966 177.584 -0.032 0.000 1.181 46 A CA 1.956 53.981 52.037 -0.020 0.000 0.623 46 A CB -0.538 18.453 19.000 -0.016 0.000 0.818 46 A HN 0.474 nan 8.150 nan 0.000 0.443 47 R N -0.995 119.473 120.500 -0.054 0.000 2.120 47 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 47 R C 2.047 178.313 176.300 -0.056 0.000 1.123 47 R CA 1.674 57.739 56.100 -0.060 0.000 0.975 47 R CB -0.266 29.983 30.300 -0.085 0.000 0.866 47 R HN 0.571 nan 8.270 nan 0.000 0.446 48 M N -0.299 119.263 119.600 -0.064 0.000 2.254 48 M HA -0.082 4.398 4.480 -0.000 0.000 0.265 48 M C 1.672 177.961 176.300 -0.018 0.000 1.066 48 M CA 1.445 56.718 55.300 -0.044 0.000 1.123 48 M CB 0.065 32.639 32.600 -0.043 0.000 1.388 48 M HN 0.157 nan 8.290 nan 0.000 0.425 49 E N 0.380 120.572 120.200 -0.014 0.000 2.047 49 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 49 E C 2.039 178.635 176.600 -0.007 0.000 0.987 49 E CA 0.907 57.304 56.400 -0.005 0.000 0.799 49 E CB -0.073 29.626 29.700 -0.002 0.000 0.752 49 E HN 0.475 nan 8.360 nan 0.000 0.449 50 R N 0.770 121.263 120.500 -0.012 0.000 2.193 50 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 50 R C 1.573 177.866 176.300 -0.011 0.000 1.110 50 R CA 1.059 57.152 56.100 -0.012 0.000 0.988 50 R CB -0.074 30.217 30.300 -0.015 0.000 0.871 50 R HN 0.084 nan 8.270 nan 0.000 0.458 51 D N -0.531 119.861 120.400 -0.014 0.000 2.355 51 D HA 0.005 4.645 4.640 -0.000 0.000 0.218 51 D C 0.879 177.176 176.300 -0.004 0.000 1.004 51 D CA 0.770 54.763 54.000 -0.012 0.000 0.880 51 D CB 0.196 40.985 40.800 -0.019 0.000 0.911 51 D HN 0.325 nan 8.370 nan 0.000 0.528 52 G N 0.628 109.427 108.800 -0.002 0.000 2.160 52 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.251 52 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.251 52 G C 0.961 175.867 174.900 0.009 0.000 1.008 52 G CA 0.630 45.732 45.100 0.004 0.000 0.724 52 G HN 0.438 nan 8.290 nan 0.000 0.514 53 L N -1.526 119.703 121.223 0.010 0.000 2.416 53 L HA 0.543 4.883 4.340 -0.000 0.000 0.216 53 L C 1.134 178.021 176.870 0.028 0.000 1.098 53 L CA 0.545 55.398 54.840 0.020 0.000 0.840 53 L CB 0.591 42.662 42.059 0.020 0.000 0.981 53 L HN 0.290 nan 8.230 nan 0.000 0.462 54 V N -0.354 119.574 119.914 0.023 0.000 3.242 54 V HA 0.552 4.672 4.120 -0.000 0.000 0.298 54 V C -1.632 174.475 176.094 0.021 0.000 1.352 54 V CA -0.731 61.586 62.300 0.029 0.000 1.052 54 V CB 2.753 34.601 31.823 0.042 0.000 1.101 54 V HN -0.190 nan 8.190 nan 0.000 0.446 55 V N 1.980 121.907 119.914 0.021 0.000 2.789 55 V HA 0.765 4.885 4.120 -0.000 0.000 0.311 55 V C -0.730 175.375 176.094 0.018 0.000 1.073 55 V CA -0.796 61.514 62.300 0.016 0.000 0.921 55 V CB 1.617 33.448 31.823 0.012 0.000 1.009 55 V HN 0.671 nan 8.190 nan 0.000 0.426 56 V N 4.062 123.986 119.914 0.016 0.000 2.353 56 V HA 0.655 4.775 4.120 -0.000 0.000 0.264 56 V C 1.152 177.253 176.094 0.012 0.000 1.049 56 V CA 0.517 62.827 62.300 0.017 0.000 0.896 56 V CB 0.351 32.184 31.823 0.017 0.000 1.025 56 V HN 1.318 nan 8.190 nan 0.000 0.475 57 A N 4.723 127.549 122.820 0.011 0.000 2.281 57 A HA 0.335 4.655 4.320 -0.000 0.000 0.271 57 A C 1.849 179.437 177.584 0.006 0.000 1.196 57 A CA 0.504 52.545 52.037 0.007 0.000 0.807 57 A CB -0.074 18.929 19.000 0.005 0.000 1.138 57 A HN 1.035 nan 8.150 nan 0.000 0.506 58 S N 0.612 116.314 115.700 0.004 0.000 2.378 58 S HA -0.253 4.217 4.470 -0.000 0.000 0.221 58 S C 1.128 175.730 174.600 0.003 0.000 1.037 58 S CA 1.774 59.976 58.200 0.003 0.000 1.069 58 S CB -1.066 62.135 63.200 0.002 0.000 1.006 58 S HN 0.844 nan 8.310 nan 0.000 0.423 59 D N 1.468 121.869 120.400 0.002 0.000 2.411 59 D HA 0.012 4.652 4.640 -0.000 0.000 0.226 59 D C 1.293 177.595 176.300 0.003 0.000 0.988 59 D CA 1.276 55.277 54.000 0.001 0.000 0.938 59 D CB -1.142 39.658 40.800 -0.001 0.000 0.883 59 D HN 0.911 nan 8.370 nan 0.000 0.525 60 R N -0.685 119.819 120.500 0.005 0.000 3.908 60 R HA -0.162 4.178 4.340 -0.000 0.000 0.381 60 R C 0.753 177.059 176.300 0.010 0.000 1.135 60 R CA 1.033 57.138 56.100 0.008 0.000 0.990 60 R CB -3.354 26.951 30.300 0.008 0.000 1.557 60 R HN 0.831 nan 8.270 nan 0.000 0.535 61 S N -0.432 115.272 115.700 0.008 0.000 2.652 61 S HA 0.811 5.281 4.470 -0.000 0.000 0.270 61 S C 0.477 175.086 174.600 0.014 0.000 1.243 61 S CA -0.490 57.715 58.200 0.008 0.000 0.999 61 S CB 1.544 64.745 63.200 0.002 0.000 0.973 61 S HN 0.817 nan 8.310 nan 0.000 0.544 62 L N 1.616 122.850 121.223 0.019 0.000 2.265 62 L HA 0.413 4.753 4.340 -0.000 0.000 0.289 62 L C 0.170 177.054 176.870 0.023 0.000 1.033 62 L CA -0.394 54.463 54.840 0.028 0.000 0.814 62 L CB 0.867 42.953 42.059 0.045 0.000 1.203 62 L HN 0.677 nan 8.230 nan 0.000 0.423 63 Q N 4.007 123.820 119.800 0.021 0.000 2.278 63 Q HA 0.481 4.821 4.340 -0.000 0.000 0.257 63 Q C -0.655 175.360 176.000 0.026 0.000 0.928 63 Q CA -0.398 55.415 55.803 0.017 0.000 0.932 63 Q CB 2.442 31.187 28.738 0.012 0.000 1.221 63 Q HN 0.579 nan 8.270 nan 0.000 0.434 64 M N 2.342 121.960 119.600 0.031 0.000 2.185 64 M HA 0.138 4.618 4.480 -0.000 0.000 0.357 64 M C 0.608 176.928 176.300 0.033 0.000 1.260 64 M CA -0.262 55.063 55.300 0.041 0.000 1.124 64 M CB 0.713 33.349 32.600 0.060 0.000 1.600 64 M HN 0.642 nan 8.290 nan 0.000 0.467 65 T N 0.504 115.077 114.554 0.031 0.000 2.748 65 T HA 0.164 4.514 4.350 -0.000 0.000 0.304 65 T C -2.021 172.696 174.700 0.029 0.000 1.041 65 T CA -1.334 60.781 62.100 0.024 0.000 1.033 65 T CB 0.195 69.075 68.868 0.020 0.000 0.995 65 T HN 0.395 nan 8.240 nan 0.000 0.536 66 P HA -0.138 nan 4.420 nan 0.000 0.216 66 P C 1.851 179.170 177.300 0.032 0.000 1.150 66 P CA 1.760 64.876 63.100 0.028 0.000 0.843 66 P CB -0.356 31.357 31.700 0.021 0.000 0.787 67 T N -3.570 111.000 114.554 0.027 0.000 2.777 67 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 67 T C 2.159 176.880 174.700 0.035 0.000 1.040 67 T CA 1.432 63.548 62.100 0.027 0.000 1.141 67 T CB -1.666 67.214 68.868 0.019 0.000 0.868 67 T HN 0.095 nan 8.240 nan 0.000 0.444 68 G N 1.358 110.181 108.800 0.039 0.000 2.418 68 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 68 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 68 G C 1.716 176.657 174.900 0.069 0.000 1.158 68 G CA 0.666 45.797 45.100 0.051 0.000 0.771 68 G HN 0.534 nan 8.290 nan 0.000 0.545 69 R N -0.287 120.257 120.500 0.073 0.000 2.092 69 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 69 R C 2.589 178.948 176.300 0.099 0.000 1.119 69 R CA 1.763 57.926 56.100 0.104 0.000 0.970 69 R CB -0.457 29.895 30.300 0.088 0.000 0.864 69 R HN 0.298 nan 8.270 nan 0.000 0.440 70 T N 1.358 115.952 114.554 0.066 0.000 2.746 70 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 70 T C 1.556 176.279 174.700 0.039 0.000 1.039 70 T CA 1.275 63.405 62.100 0.050 0.000 1.142 70 T CB -0.154 68.736 68.868 0.036 0.000 0.866 70 T HN 0.142 nan 8.240 nan 0.000 0.444 71 L N 1.288 122.535 121.223 0.040 0.000 2.044 71 L HA 0.243 4.583 4.340 -0.000 0.000 0.205 71 L C 2.615 179.499 176.870 0.023 0.000 1.075 71 L CA 1.743 56.602 54.840 0.032 0.000 0.747 71 L CB -1.128 40.955 42.059 0.039 0.000 0.903 71 L HN 0.194 nan 8.230 nan 0.000 0.435 72 A N -1.274 121.572 122.820 0.043 0.000 1.917 72 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 72 A C 2.262 179.767 177.584 -0.133 0.000 1.182 72 A CA 2.538 54.589 52.037 0.022 0.000 0.633 72 A CB -1.319 17.767 19.000 0.143 0.000 0.819 72 A HN 0.524 nan 8.150 nan 0.000 0.448 73 T N 0.144 114.645 114.554 -0.089 0.000 2.746 73 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 73 T C 2.211 176.820 174.700 -0.151 0.000 1.039 73 T CA 1.559 63.544 62.100 -0.192 0.000 1.142 73 T CB -0.443 68.441 68.868 0.025 0.000 0.866 73 T HN 0.620 nan 8.240 nan 0.000 0.444 74 A N 1.117 123.898 122.820 -0.064 0.000 1.858 74 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 74 A C 2.592 180.149 177.584 -0.046 0.000 1.190 74 A CA 1.395 53.411 52.037 -0.036 0.000 0.617 74 A CB -1.085 17.912 19.000 -0.005 0.000 0.827 74 A HN 0.335 nan 8.150 nan 0.000 0.443 75 V N -0.533 119.352 119.914 -0.047 0.000 2.332 75 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 75 V C 2.586 178.635 176.094 -0.076 0.000 1.055 75 V CA 2.422 64.698 62.300 -0.040 0.000 1.038 75 V CB -0.708 31.107 31.823 -0.015 0.000 0.651 75 V HN 0.649 nan 8.190 nan 0.000 0.450 76 M N -0.240 119.247 119.600 -0.189 0.000 2.229 76 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 76 M C 2.119 178.364 176.300 -0.091 0.000 1.063 76 M CA 1.641 56.798 55.300 -0.237 0.000 1.114 76 M CB -0.674 31.561 32.600 -0.610 0.000 1.387 76 M HN 0.161 nan 8.290 nan 0.000 0.420 77 R N -0.199 120.249 120.500 -0.087 0.000 2.062 77 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 77 R C 2.030 178.343 176.300 0.021 0.000 1.136 77 R CA 1.787 57.873 56.100 -0.024 0.000 0.948 77 R CB -0.092 30.193 30.300 -0.025 0.000 0.845 77 R HN 0.347 nan 8.270 nan 0.000 0.430 78 K N -1.100 119.315 120.400 0.024 0.000 2.057 78 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 78 K C 2.084 178.722 176.600 0.064 0.000 1.049 78 K CA 1.893 58.206 56.287 0.043 0.000 0.931 78 K CB -0.432 32.090 32.500 0.037 0.000 0.714 78 K HN 0.341 nan 8.250 nan 0.000 0.440 79 H N 1.127 120.177 119.070 -0.034 0.000 2.289 79 H HA -0.088 4.468 4.556 0.000 0.000 0.296 79 H C 1.972 177.297 175.328 -0.004 0.000 1.091 79 H CA 2.005 58.031 56.048 -0.037 0.000 1.274 79 H CB 0.218 29.938 29.762 -0.070 0.000 1.364 79 H HN 0.054 nan 8.280 nan 0.000 0.490 80 R N -0.223 120.375 120.500 0.163 0.000 2.115 80 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 80 R C 2.552 178.866 176.300 0.023 0.000 1.111 80 R CA 1.201 57.366 56.100 0.108 0.000 0.976 80 R CB -0.154 30.224 30.300 0.131 0.000 0.870 80 R HN 0.363 nan 8.270 nan 0.000 0.445 81 L N 0.223 121.460 121.223 0.024 0.000 2.141 81 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 81 L C 2.561 179.439 176.870 0.013 0.000 1.094 81 L CA 0.868 55.718 54.840 0.018 0.000 0.763 81 L CB -0.392 41.685 42.059 0.029 0.000 0.908 81 L HN 0.234 nan 8.230 nan 0.000 0.437 82 A N -0.209 122.614 122.820 0.005 0.000 1.930 82 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 82 A C 2.130 179.632 177.584 -0.136 0.000 1.175 82 A CA 1.362 53.405 52.037 0.009 0.000 0.627 82 A CB -0.306 18.708 19.000 0.023 0.000 0.815 82 A HN 0.416 nan 8.150 nan 0.000 0.443 83 E N -0.491 119.612 120.200 -0.163 0.000 2.077 83 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 83 E C 2.308 178.819 176.600 -0.148 0.000 0.989 83 E CA 0.876 57.175 56.400 -0.168 0.000 0.800 83 E CB -0.151 29.500 29.700 -0.083 0.000 0.746 83 E HN 0.398 nan 8.360 nan 0.000 0.452 84 R N 0.467 120.909 120.500 -0.097 0.000 2.092 84 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 84 R C 2.503 178.765 176.300 -0.063 0.000 1.119 84 R CA 0.676 56.728 56.100 -0.081 0.000 0.970 84 R CB -0.586 29.687 30.300 -0.045 0.000 0.864 84 R HN 0.188 nan 8.270 nan 0.000 0.440 85 L N 1.233 122.434 121.223 -0.037 0.000 2.017 85 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 85 L C 2.086 178.932 176.870 -0.040 0.000 1.073 85 L CA 1.590 56.429 54.840 -0.001 0.000 0.745 85 L CB -0.547 41.561 42.059 0.081 0.000 0.894 85 L HN 0.059 nan 8.230 nan 0.000 0.432 86 L N -0.806 120.343 121.223 -0.123 0.000 2.083 86 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 86 L C 2.321 179.113 176.870 -0.129 0.000 1.083 86 L CA 1.772 56.503 54.840 -0.181 0.000 0.752 86 L CB -1.085 40.781 42.059 -0.320 0.000 0.899 86 L HN 0.527 nan 8.230 nan 0.000 0.433 87 T N -5.249 109.229 114.554 -0.127 0.000 3.021 87 T HA 0.007 4.357 4.350 -0.000 0.000 0.245 87 T C 1.397 176.049 174.700 -0.081 0.000 1.028 87 T CA 0.396 62.428 62.100 -0.113 0.000 1.139 87 T CB -0.203 68.570 68.868 -0.158 0.000 0.884 87 T HN 0.064 nan 8.240 nan 0.000 0.457 88 D N 1.237 121.594 120.400 -0.073 0.000 2.144 88 D HA 0.139 4.779 4.640 -0.000 0.000 0.200 88 D C 1.828 178.109 176.300 -0.031 0.000 0.978 88 D CA 0.872 54.843 54.000 -0.050 0.000 0.833 88 D CB -0.003 40.772 40.800 -0.042 0.000 0.961 88 D HN 0.448 nan 8.370 nan 0.000 0.470 89 I N -0.728 119.827 120.570 -0.024 0.000 3.366 89 I HA 0.072 4.242 4.170 -0.000 0.000 0.267 89 I C 1.934 178.050 176.117 -0.002 0.000 1.149 89 I CA 0.057 61.353 61.300 -0.007 0.000 1.436 89 I CB 0.415 38.420 38.000 0.009 0.000 1.379 89 I HN -0.162 nan 8.210 nan 0.000 0.460 90 I N 0.982 121.551 120.570 -0.002 0.000 2.353 90 I HA -0.065 4.105 4.170 -0.000 0.000 0.248 90 I C 1.555 177.663 176.117 -0.014 0.000 1.119 90 I CA 1.226 62.529 61.300 0.005 0.000 1.417 90 I CB -0.553 37.457 38.000 0.017 0.000 1.078 90 I HN 0.497 nan 8.210 nan 0.000 0.421 91 G N 1.879 110.659 108.800 -0.034 0.000 2.160 91 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 91 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 91 G C 0.011 174.887 174.900 -0.040 0.000 1.022 91 G CA -0.061 45.018 45.100 -0.036 0.000 0.741 91 G HN 0.255 nan 8.290 nan 0.000 0.508 92 L N 1.010 122.198 121.223 -0.059 0.000 2.453 92 L HA 0.544 4.884 4.340 -0.000 0.000 0.272 92 L C 0.740 177.580 176.870 -0.050 0.000 1.182 92 L CA -0.357 54.446 54.840 -0.061 0.000 0.858 92 L CB 0.706 42.702 42.059 -0.105 0.000 1.120 92 L HN 0.303 nan 8.230 nan 0.000 0.474 93 D N 3.586 123.968 120.400 -0.030 0.000 2.658 93 D HA -0.205 4.435 4.640 -0.000 0.000 0.230 93 D C 1.209 177.506 176.300 -0.005 0.000 1.118 93 D CA 0.416 54.407 54.000 -0.014 0.000 0.848 93 D CB 0.433 41.230 40.800 -0.005 0.000 1.160 93 D HN 0.602 nan 8.370 nan 0.000 0.497 94 I N 4.017 124.589 120.570 0.004 0.000 2.399 94 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 94 I C 1.511 177.699 176.117 0.118 0.000 1.146 94 I CA 1.263 62.587 61.300 0.040 0.000 1.412 94 I CB -0.351 37.664 38.000 0.026 0.000 1.076 94 I HN 0.464 nan 8.210 nan 0.000 0.432 95 N N 0.503 119.247 118.700 0.073 0.000 2.550 95 N HA -0.065 4.675 4.740 -0.000 0.000 0.186 95 N C 1.063 176.608 175.510 0.060 0.000 1.110 95 N CA 0.667 53.760 53.050 0.071 0.000 0.912 95 N CB 0.035 38.546 38.487 0.039 0.000 0.968 95 N HN 0.527 nan 8.380 nan 0.000 0.448 96 K N -0.124 120.302 120.400 0.043 0.000 2.402 96 K HA 0.214 4.534 4.320 -0.000 0.000 0.204 96 K C 1.325 177.913 176.600 -0.020 0.000 1.056 96 K CA -0.037 56.255 56.287 0.009 0.000 1.069 96 K CB 1.047 33.536 32.500 -0.018 0.000 0.888 96 K HN -0.127 nan 8.250 nan 0.000 0.546 97 V N 0.663 120.602 119.914 0.041 0.000 2.453 97 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 97 V C 2.147 178.243 176.094 0.003 0.000 1.048 97 V CA 1.870 64.167 62.300 -0.004 0.000 1.049 97 V CB -0.485 31.364 31.823 0.044 0.000 0.672 97 V HN 0.380 nan 8.190 nan 0.000 0.457 98 H N 0.869 119.979 119.070 0.067 0.000 2.293 98 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 98 H C 2.126 177.431 175.328 -0.038 0.000 1.082 98 H CA 2.215 58.260 56.048 -0.005 0.000 1.308 98 H CB -0.225 29.453 29.762 -0.140 0.000 1.375 98 H HN 0.374 nan 8.280 nan 0.000 0.495 99 D N -0.006 120.299 120.400 -0.159 0.000 2.104 99 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 99 D C 2.184 178.369 176.300 -0.192 0.000 0.994 99 D CA 1.514 55.425 54.000 -0.148 0.000 0.830 99 D CB -0.412 40.370 40.800 -0.030 0.000 0.959 99 D HN 0.480 nan 8.370 nan 0.000 0.452 100 E N 0.904 120.961 120.200 -0.238 0.000 2.070 100 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 100 E C 1.932 178.216 176.600 -0.527 0.000 1.004 100 E CA 1.599 57.767 56.400 -0.386 0.000 0.805 100 E CB -0.283 29.084 29.700 -0.555 0.000 0.744 100 E HN 0.194 nan 8.360 nan 0.000 0.451 101 A N -0.259 122.232 122.820 -0.548 0.000 1.972 101 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 101 A C 2.313 179.660 177.584 -0.395 0.000 1.169 101 A CA 1.726 53.409 52.037 -0.590 0.000 0.635 101 A CB -0.521 17.957 19.000 -0.870 0.000 0.810 101 A HN 0.273 nan 8.150 nan 0.000 0.446 102 S N -0.900 114.647 115.700 -0.255 0.000 2.507 102 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 102 S C 1.910 176.507 174.600 -0.005 0.000 0.988 102 S CA 0.991 59.179 58.200 -0.020 0.000 0.944 102 S CB -0.128 63.027 63.200 -0.075 0.000 0.762 102 S HN 0.605 nan 8.310 nan 0.000 0.526 103 R N -0.708 119.832 120.500 0.066 0.000 2.103 103 R HA 0.085 4.425 4.340 -0.000 0.000 0.212 103 R C 1.651 178.124 176.300 0.289 0.000 1.107 103 R CA 0.531 56.769 56.100 0.229 0.000 1.025 103 R CB -0.152 30.314 30.300 0.277 0.000 0.929 103 R HN 0.375 nan 8.270 nan 0.000 0.456 104 W N 2.578 123.837 121.300 -0.068 0.000 2.392 104 W HA -0.136 4.524 4.660 -0.000 0.000 0.279 104 W C 1.904 178.371 176.519 -0.085 0.000 1.225 104 W CA 1.120 58.426 57.345 -0.064 0.000 1.233 104 W CB -0.552 28.856 29.460 -0.087 0.000 1.122 104 W HN 0.320 nan 8.180 nan 0.000 0.561 105 E N -0.888 119.344 120.200 0.053 0.000 2.265 105 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 105 E C 1.362 177.912 176.600 -0.083 0.000 0.996 105 E CA 1.600 57.965 56.400 -0.058 0.000 0.832 105 E CB -0.735 28.891 29.700 -0.124 0.000 0.756 105 E HN 0.335 nan 8.360 nan 0.000 0.491 106 H N 0.288 119.415 119.070 0.095 0.000 2.563 106 H HA 0.082 4.638 4.556 -0.000 0.000 0.264 106 H C 2.063 177.403 175.328 0.021 0.000 0.957 106 H CA 1.247 57.327 56.048 0.054 0.000 1.173 106 H CB 1.022 30.817 29.762 0.055 0.000 1.420 106 H HN 0.336 nan 8.280 nan 0.000 0.551 107 V N -3.047 116.927 119.914 0.100 0.000 3.645 107 V HA 0.251 4.371 4.120 -0.000 0.000 0.275 107 V C 0.924 176.997 176.094 -0.036 0.000 1.356 107 V CA -0.110 62.193 62.300 0.006 0.000 1.051 107 V CB 0.201 31.982 31.823 -0.069 0.000 0.828 107 V HN -0.034 nan 8.190 nan 0.000 0.441 108 M N 3.451 123.041 119.600 -0.016 0.000 2.217 108 M HA 0.336 4.816 4.480 -0.000 0.000 0.352 108 M C 0.636 176.931 176.300 -0.007 0.000 1.376 108 M CA 0.358 55.644 55.300 -0.023 0.000 1.107 108 M CB 1.209 33.821 32.600 0.019 0.000 1.723 108 M HN 0.608 nan 8.290 nan 0.000 0.461 109 S N 1.466 117.155 115.700 -0.019 0.000 2.632 109 S HA 0.177 4.647 4.470 -0.000 0.000 0.267 109 S C 0.469 175.068 174.600 -0.003 0.000 1.276 109 S CA -0.865 57.330 58.200 -0.010 0.000 0.998 109 S CB 0.989 64.179 63.200 -0.018 0.000 0.953 109 S HN 0.640 nan 8.310 nan 0.000 0.547 110 D N 1.226 121.626 120.400 -0.000 0.000 2.178 110 D HA -0.078 4.561 4.640 -0.000 0.000 0.201 110 D C 1.656 177.956 176.300 0.000 0.000 0.980 110 D CA 1.407 55.408 54.000 0.002 0.000 0.842 110 D CB -0.385 40.417 40.800 0.002 0.000 0.948 110 D HN 0.742 nan 8.370 nan 0.000 0.472 111 E N 0.214 120.412 120.200 -0.004 0.000 2.118 111 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 111 E C 2.213 178.810 176.600 -0.005 0.000 0.992 111 E CA 0.424 56.821 56.400 -0.006 0.000 0.804 111 E CB -0.230 29.464 29.700 -0.010 0.000 0.741 111 E HN 0.111 nan 8.360 nan 0.000 0.458 112 V N 1.158 121.068 119.914 -0.007 0.000 2.667 112 V HA -0.191 3.929 4.120 -0.000 0.000 0.252 112 V C 1.893 177.991 176.094 0.007 0.000 1.065 112 V CA 1.603 63.899 62.300 -0.006 0.000 1.083 112 V CB -0.378 31.434 31.823 -0.017 0.000 0.692 112 V HN 0.258 nan 8.190 nan 0.000 0.468 113 E N 0.096 120.301 120.200 0.009 0.000 2.072 113 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 113 E C 2.442 179.049 176.600 0.011 0.000 0.982 113 E CA 0.951 57.359 56.400 0.014 0.000 0.803 113 E CB -0.159 29.549 29.700 0.014 0.000 0.755 113 E HN 0.536 nan 8.360 nan 0.000 0.453 114 R N 0.509 121.013 120.500 0.007 0.000 2.120 114 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 114 R C 2.359 178.662 176.300 0.006 0.000 1.123 114 R CA 0.729 56.832 56.100 0.006 0.000 0.975 114 R CB -0.027 30.275 30.300 0.004 0.000 0.866 114 R HN 0.003 nan 8.270 nan 0.000 0.446 115 R N 0.807 121.310 120.500 0.005 0.000 2.066 115 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 115 R C 2.331 178.636 176.300 0.009 0.000 1.131 115 R CA 1.058 57.161 56.100 0.005 0.000 0.955 115 R CB -0.801 29.500 30.300 0.003 0.000 0.851 115 R HN 0.265 nan 8.270 nan 0.000 0.432 116 L N 0.549 121.779 121.223 0.013 0.000 2.042 116 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 116 L C 2.420 179.297 176.870 0.012 0.000 1.076 116 L CA 1.056 55.906 54.840 0.017 0.000 0.749 116 L CB -0.483 41.592 42.059 0.026 0.000 0.893 116 L HN -0.044 nan 8.230 nan 0.000 0.432 117 V N -0.274 119.646 119.914 0.011 0.000 2.490 117 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 117 V C 2.369 178.467 176.094 0.006 0.000 1.061 117 V CA 1.689 63.994 62.300 0.008 0.000 1.064 117 V CB -0.494 31.334 31.823 0.009 0.000 0.670 117 V HN 0.432 nan 8.190 nan 0.000 0.461 118 K N -0.085 120.318 120.400 0.006 0.000 2.186 118 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 118 K C 1.988 178.591 176.600 0.004 0.000 1.052 118 K CA 1.371 57.661 56.287 0.004 0.000 0.965 118 K CB 0.002 32.504 32.500 0.004 0.000 0.746 118 K HN 0.541 nan 8.250 nan 0.000 0.457 119 V N -0.809 119.108 119.914 0.005 0.000 3.052 119 V HA 0.138 4.258 4.120 -0.000 0.000 0.254 119 V C 0.841 176.937 176.094 0.003 0.000 1.100 119 V CA 0.204 62.506 62.300 0.005 0.000 1.112 119 V CB -0.375 31.452 31.823 0.007 0.000 0.738 119 V HN 0.006 nan 8.190 nan 0.000 0.469 120 L N 0.493 121.718 121.223 0.003 0.000 2.439 120 L HA 0.517 4.857 4.340 -0.000 0.000 0.261 120 L C 2.060 178.928 176.870 -0.004 0.000 1.153 120 L CA 0.407 55.246 54.840 -0.002 0.000 0.808 120 L CB 0.919 42.976 42.059 -0.003 0.000 1.126 120 L HN 0.260 nan 8.230 nan 0.000 0.460 121 K N 0.830 121.225 120.400 -0.008 0.000 2.031 121 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 121 K C 0.463 177.059 176.600 -0.007 0.000 1.049 121 K CA 1.579 57.861 56.287 -0.008 0.000 0.939 121 K CB -0.170 32.323 32.500 -0.011 0.000 0.717 121 K HN 0.721 nan 8.250 nan 0.000 0.438 122 D N -0.843 119.551 120.400 -0.010 0.000 2.890 122 D HA 0.228 4.868 4.640 -0.000 0.000 0.233 122 D C -0.476 175.819 176.300 -0.008 0.000 1.306 122 D CA -0.100 53.896 54.000 -0.008 0.000 0.929 122 D CB 2.059 42.853 40.800 -0.010 0.000 1.512 122 D HN 0.198 nan 8.370 nan 0.000 0.568 123 V N 1.539 121.452 119.914 -0.001 0.000 2.982 123 V HA 0.330 4.450 4.120 -0.000 0.000 0.368 123 V C 1.088 177.188 176.094 0.010 0.000 1.350 123 V CA -0.110 62.192 62.300 0.003 0.000 1.251 123 V CB 0.251 32.078 31.823 0.006 0.000 1.284 123 V HN 0.315 nan 8.190 nan 0.000 0.533 124 S N 1.764 117.469 115.700 0.009 0.000 2.357 124 S HA 0.105 4.575 4.470 -0.000 0.000 0.221 124 S C 1.024 175.638 174.600 0.024 0.000 1.031 124 S CA 1.292 59.502 58.200 0.016 0.000 0.982 124 S CB -0.093 63.114 63.200 0.012 0.000 0.853 124 S HN 0.930 nan 8.310 nan 0.000 0.458 125 R N 0.579 121.090 120.500 0.018 0.000 2.831 125 R HA 0.606 4.946 4.340 -0.000 0.000 0.266 125 R C -0.796 175.515 176.300 0.018 0.000 1.051 125 R CA -0.778 55.340 56.100 0.030 0.000 0.943 125 R CB 0.958 31.279 30.300 0.034 0.000 1.228 125 R HN 0.179 nan 8.270 nan 0.000 0.467 126 S N -0.045 115.680 115.700 0.043 0.000 2.632 126 S HA 0.251 4.721 4.470 -0.000 0.000 0.267 126 S C -1.559 172.992 174.600 -0.082 0.000 1.276 126 S CA -1.117 57.093 58.200 0.016 0.000 0.998 126 S CB 1.012 64.297 63.200 0.142 0.000 0.953 126 S HN 0.600 nan 8.310 nan 0.000 0.547 127 P HA -0.018 nan 4.420 nan 0.000 0.231 127 P C 0.196 177.248 177.300 -0.413 0.000 1.158 127 P CA 0.878 63.742 63.100 -0.394 0.000 0.763 127 P CB -0.233 31.122 31.700 -0.576 0.000 0.805 128 F N -0.650 119.313 119.950 0.021 0.000 2.693 128 F HA 0.392 4.919 4.527 -0.000 0.000 0.303 128 F C 1.998 177.809 175.800 0.018 0.000 1.097 128 F CA 0.495 58.507 58.000 0.020 0.000 1.330 128 F CB -0.399 38.621 39.000 0.034 0.000 1.067 128 F HN 0.075 nan 8.300 nan 0.000 0.565 129 G N 0.179 109.055 108.800 0.126 0.000 2.308 129 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.221 129 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.221 129 G C 0.298 175.250 174.900 0.087 0.000 1.032 129 G CA -0.323 44.831 45.100 0.090 0.000 0.623 129 G HN 0.389 nan 8.290 nan 0.000 0.506 130 N N 3.454 122.227 118.700 0.121 0.000 2.520 130 N HA 0.476 5.216 4.740 -0.000 0.000 0.273 130 N C -2.232 173.337 175.510 0.099 0.000 1.155 130 N CA -0.806 52.310 53.050 0.111 0.000 0.967 130 N CB 1.451 40.020 38.487 0.137 0.000 1.092 130 N HN 0.223 nan 8.380 nan 0.000 0.457 131 P HA 0.018 nan 4.420 nan 0.000 0.269 131 P C -0.536 176.815 177.300 0.084 0.000 1.209 131 P CA 0.260 63.404 63.100 0.074 0.000 0.776 131 P CB 0.804 32.545 31.700 0.069 0.000 0.876 132 I N 4.850 125.457 120.570 0.062 0.000 2.347 132 I HA 0.149 4.319 4.170 -0.000 0.000 0.294 132 I C -1.376 174.770 176.117 0.050 0.000 1.090 132 I CA -1.970 59.361 61.300 0.052 0.000 1.314 132 I CB 0.580 38.602 38.000 0.038 0.000 1.423 132 I HN 0.203 nan 8.210 nan 0.000 0.503 133 P HA 0.128 nan 4.420 nan 0.000 0.276 133 P C 0.635 177.951 177.300 0.026 0.000 1.252 133 P CA 0.033 63.168 63.100 0.058 0.000 0.802 133 P CB 0.961 32.709 31.700 0.080 0.000 1.035 134 G N 0.677 109.502 108.800 0.042 0.000 2.258 134 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.274 134 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.274 134 G C 0.784 175.697 174.900 0.022 0.000 1.021 134 G CA 0.521 45.638 45.100 0.029 0.000 0.798 134 G HN 0.480 nan 8.290 nan 0.000 0.507 135 L N -0.773 120.464 121.223 0.024 0.000 2.093 135 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 135 L C 2.593 179.473 176.870 0.018 0.000 1.085 135 L CA 1.497 56.349 54.840 0.019 0.000 0.755 135 L CB -0.310 41.760 42.059 0.020 0.000 0.904 135 L HN 0.124 nan 8.230 nan 0.000 0.435 136 D N 0.286 120.698 120.400 0.021 0.000 2.117 136 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 136 D C 2.029 178.340 176.300 0.018 0.000 0.987 136 D CA 1.224 55.236 54.000 0.019 0.000 0.829 136 D CB -0.056 40.757 40.800 0.022 0.000 0.961 136 D HN 0.316 nan 8.370 nan 0.000 0.460 137 E N -0.114 120.099 120.200 0.020 0.000 2.418 137 E HA -0.059 4.291 4.350 -0.000 0.000 0.197 137 E C 1.651 178.259 176.600 0.014 0.000 1.026 137 E CA 0.043 56.454 56.400 0.018 0.000 0.862 137 E CB -0.005 29.708 29.700 0.022 0.000 0.799 137 E HN 0.127 nan 8.360 nan 0.000 0.518 138 L N -0.928 120.303 121.223 0.013 0.000 2.509 138 L HA 0.245 4.585 4.340 -0.000 0.000 0.222 138 L C 1.435 178.310 176.870 0.009 0.000 1.123 138 L CA 1.471 56.317 54.840 0.010 0.000 0.856 138 L CB -0.036 42.029 42.059 0.010 0.000 0.985 138 L HN 0.219 nan 8.230 nan 0.000 0.456 139 G N -0.896 107.910 108.800 0.010 0.000 2.176 139 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.253 139 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.253 139 G C 0.453 175.358 174.900 0.008 0.000 0.979 139 G CA 0.520 45.626 45.100 0.008 0.000 0.641 139 G HN 0.714 nan 8.290 nan 0.000 0.530 149 G N -0.007 108.799 108.800 0.011 0.000 2.584 149 G HA2 0.393 4.353 3.960 -0.000 0.000 0.229 149 G HA3 0.393 4.353 3.960 -0.000 0.000 0.229 149 G C 0.028 174.931 174.900 0.005 0.000 1.320 149 G CA 0.508 45.612 45.100 0.006 0.000 0.891 149 G HN 1.693 nan 8.290 nan 0.000 0.573 150 T N 0.454 115.008 114.554 0.002 0.000 2.861 150 T HA 0.781 5.131 4.350 -0.000 0.000 0.287 150 T C 0.555 175.253 174.700 -0.004 0.000 1.003 150 T CA 0.447 62.544 62.100 -0.004 0.000 0.977 150 T CB 1.569 70.431 68.868 -0.009 0.000 0.996 150 T HN 1.649 nan 8.240 nan 0.000 0.448 151 R N 1.611 122.106 120.500 -0.009 0.000 2.486 151 R HA 0.231 4.571 4.340 -0.000 0.000 0.303 151 R C 1.518 177.804 176.300 -0.022 0.000 0.958 151 R CA 0.157 56.251 56.100 -0.009 0.000 1.077 151 R CB -1.086 29.196 30.300 -0.030 0.000 0.921 151 R HN 0.757 nan 8.270 nan 0.000 0.406 152 V N 3.606 123.518 119.914 -0.004 0.000 2.636 152 V HA -0.254 3.866 4.120 -0.000 0.000 0.258 152 V C 2.149 178.230 176.094 -0.021 0.000 1.092 152 V CA 2.521 64.818 62.300 -0.005 0.000 1.110 152 V CB -0.614 31.216 31.823 0.011 0.000 0.685 152 V HN 0.869 nan 8.190 nan 0.000 0.481 153 I N -0.593 119.946 120.570 -0.052 0.000 2.286 153 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 153 I C 2.109 178.176 176.117 -0.084 0.000 1.115 153 I CA 2.187 63.432 61.300 -0.092 0.000 1.392 153 I CB -0.168 37.678 38.000 -0.255 0.000 1.065 153 I HN 0.398 nan 8.210 nan 0.000 0.418 154 D N 1.308 121.660 120.400 -0.081 0.000 2.106 154 D HA -0.058 4.582 4.640 -0.000 0.000 0.203 154 D C 2.224 178.503 176.300 -0.035 0.000 0.977 154 D CA 1.434 55.398 54.000 -0.059 0.000 0.844 154 D CB -0.387 40.380 40.800 -0.054 0.000 1.002 154 D HN 0.426 nan 8.370 nan 0.000 0.461 155 A N 1.414 124.217 122.820 -0.028 0.000 2.032 155 A HA -0.026 4.294 4.320 -0.000 0.000 0.221 155 A C 1.542 179.118 177.584 -0.013 0.000 1.165 155 A CA 1.255 53.282 52.037 -0.017 0.000 0.645 155 A CB -0.702 18.291 19.000 -0.013 0.000 0.807 155 A HN 0.227 nan 8.150 nan 0.000 0.453 156 A N 1.272 124.084 122.820 -0.014 0.000 2.618 156 A HA 0.415 4.735 4.320 -0.000 0.000 0.293 156 A C 0.585 178.165 177.584 -0.007 0.000 1.413 156 A CA 0.323 52.356 52.037 -0.007 0.000 1.074 156 A CB -0.937 18.061 19.000 -0.004 0.000 1.087 156 A HN 0.348 nan 8.150 nan 0.000 0.553 157 T N 2.448 116.999 114.554 -0.005 0.000 2.899 157 T HA 0.402 4.752 4.350 -0.000 0.000 0.295 157 T C 1.840 176.539 174.700 -0.002 0.000 1.033 157 T CA 0.428 62.525 62.100 -0.005 0.000 1.084 157 T CB 1.224 70.089 68.868 -0.004 0.000 0.979 157 T HN 0.836 nan 8.240 nan 0.000 0.532 158 S N 0.463 116.162 115.700 -0.002 0.000 2.584 158 S HA 0.329 4.799 4.470 -0.000 0.000 0.240 158 S C 0.928 175.529 174.600 0.001 0.000 0.975 158 S CA 0.876 59.076 58.200 -0.000 0.000 0.949 158 S CB -0.818 62.382 63.200 -0.001 0.000 0.761 158 S HN 0.876 nan 8.310 nan 0.000 0.536 159 M N 0.930 120.531 119.600 0.001 0.000 2.243 159 M HA 0.684 5.164 4.480 -0.000 0.000 0.324 159 M C -3.042 173.260 176.300 0.004 0.000 1.031 159 M CA -2.437 52.864 55.300 0.002 0.000 0.949 159 M CB 0.786 33.386 32.600 -0.000 0.000 1.615 159 M HN -0.096 nan 8.290 nan 0.000 0.430 160 P HA 0.134 nan 4.420 nan 0.000 0.257 160 P C -0.574 176.731 177.300 0.009 0.000 1.359 160 P CA 0.236 63.341 63.100 0.009 0.000 1.239 160 P CB -0.372 31.334 31.700 0.010 0.000 1.549 161 R N 2.820 123.325 120.500 0.008 0.000 2.474 161 R HA 0.395 4.735 4.340 -0.000 0.000 0.295 161 R C -0.205 176.101 176.300 0.010 0.000 0.980 161 R CA -0.946 55.158 56.100 0.007 0.000 0.934 161 R CB 0.949 31.251 30.300 0.003 0.000 1.101 161 R HN 0.079 nan 8.270 nan 0.000 0.469 162 K N 3.478 123.884 120.400 0.011 0.000 2.172 162 K HA 0.290 4.610 4.320 -0.000 0.000 0.276 162 K C -0.271 176.333 176.600 0.007 0.000 1.013 162 K CA -0.625 55.671 56.287 0.014 0.000 0.913 162 K CB 1.129 33.641 32.500 0.021 0.000 1.055 162 K HN 0.503 nan 8.250 nan 0.000 0.461 163 V N 0.850 120.765 119.914 0.002 0.000 3.856 163 V HA 0.668 4.788 4.120 -0.000 0.000 0.302 163 V C -1.139 174.947 176.094 -0.014 0.000 1.389 163 V CA -1.119 61.178 62.300 -0.005 0.000 0.964 163 V CB 1.425 33.244 31.823 -0.007 0.000 1.227 163 V HN 0.855 nan 8.190 nan 0.000 0.474 164 R N 0.424 120.912 120.500 -0.019 0.000 2.515 164 R HA 0.501 4.841 4.340 -0.000 0.000 0.291 164 R C -1.520 174.760 176.300 -0.033 0.000 1.046 164 R CA -0.767 55.315 56.100 -0.030 0.000 0.914 164 R CB 1.580 31.868 30.300 -0.021 0.000 1.191 164 R HN 0.749 nan 8.270 nan 0.000 0.435 165 I N 5.776 126.315 120.570 -0.052 0.000 2.587 165 I HA -0.050 4.120 4.170 -0.000 0.000 0.284 165 I C 1.307 177.403 176.117 -0.035 0.000 1.134 165 I CA 0.422 61.694 61.300 -0.047 0.000 1.410 165 I CB 1.125 39.083 38.000 -0.070 0.000 1.392 165 I HN 0.553 nan 8.210 nan 0.000 0.545 166 V N 5.928 125.830 119.914 -0.021 0.000 2.575 166 V HA -0.003 4.117 4.120 -0.000 0.000 0.242 166 V C 0.606 176.692 176.094 -0.012 0.000 1.045 166 V CA 0.886 63.178 62.300 -0.013 0.000 1.065 166 V CB -0.279 31.543 31.823 -0.001 0.000 0.717 166 V HN 0.919 nan 8.190 nan 0.000 0.467 167 Q N -1.574 118.221 119.800 -0.008 0.000 2.479 167 Q HA 0.400 4.740 4.340 -0.000 0.000 0.276 167 Q C -0.515 175.480 176.000 -0.008 0.000 0.989 167 Q CA -0.712 55.087 55.803 -0.008 0.000 0.864 167 Q CB 1.767 30.517 28.738 0.019 0.000 1.444 167 Q HN -0.021 nan 8.270 nan 0.000 0.388 168 I N 0.470 121.018 120.570 -0.036 0.000 3.081 168 I HA 0.017 4.187 4.170 -0.000 0.000 0.274 168 I C 0.042 176.150 176.117 -0.015 0.000 1.178 168 I CA 0.181 61.454 61.300 -0.045 0.000 1.460 168 I CB -0.845 37.084 38.000 -0.118 0.000 1.137 168 I HN 0.857 nan 8.210 nan 0.000 0.443 169 N N 1.645 120.321 118.700 -0.040 0.000 2.747 169 N HA -0.204 4.535 4.740 -0.000 0.000 0.249 169 N C 0.716 176.166 175.510 -0.099 0.000 1.107 169 N CA 0.975 53.998 53.050 -0.045 0.000 0.707 169 N CB -1.061 37.598 38.487 0.287 0.000 1.054 169 N HN 0.504 nan 8.380 nan 0.000 0.555 170 E N -0.047 120.053 120.200 -0.167 0.000 2.333 170 E HA -0.033 4.317 4.350 -0.000 0.000 0.198 170 E C 1.850 178.437 176.600 -0.023 0.000 1.007 170 E CA 0.714 57.044 56.400 -0.117 0.000 0.845 170 E CB 0.203 29.564 29.700 -0.565 0.000 0.766 170 E HN 0.708 nan 8.360 nan 0.000 0.507 171 I N -0.089 120.321 120.570 -0.268 0.000 2.439 171 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 171 I C 0.817 176.820 176.117 -0.191 0.000 1.139 171 I CA 0.902 62.030 61.300 -0.287 0.000 1.438 171 I CB 0.146 37.870 38.000 -0.458 0.000 1.085 171 I HN -0.002 nan 8.210 nan 0.000 0.427 172 F N 0.505 120.499 119.950 0.074 0.000 2.743 172 F HA 0.114 4.641 4.527 -0.000 0.000 0.297 172 F C 1.058 176.902 175.800 0.074 0.000 1.131 172 F CA -0.144 57.893 58.000 0.061 0.000 1.426 172 F CB -0.757 38.272 39.000 0.049 0.000 1.116 172 F HN 0.016 nan 8.300 nan 0.000 0.583 173 Q N 0.799 120.748 119.800 0.249 0.000 2.304 173 Q HA 0.152 4.492 4.340 -0.000 0.000 0.260 173 Q C 1.264 177.329 176.000 0.108 0.000 0.965 173 Q CA 0.063 55.992 55.803 0.209 0.000 0.898 173 Q CB 2.006 30.950 28.738 0.344 0.000 1.196 173 Q HN 0.113 nan 8.270 nan 0.000 0.402 174 V N 1.024 120.964 119.914 0.044 0.000 2.672 174 V HA -0.036 4.084 4.120 -0.000 0.000 0.242 174 V C 0.518 176.559 176.094 -0.088 0.000 1.059 174 V CA 0.925 63.219 62.300 -0.010 0.000 1.081 174 V CB 0.144 31.967 31.823 -0.001 0.000 0.752 174 V HN 0.585 nan 8.190 nan 0.000 0.472 175 E N 1.987 122.133 120.200 -0.090 0.000 2.003 175 E HA 0.159 4.509 4.350 -0.000 0.000 0.279 175 E C 0.950 177.358 176.600 -0.321 0.000 1.132 175 E CA 0.293 56.605 56.400 -0.148 0.000 0.888 175 E CB 1.036 30.689 29.700 -0.077 0.000 1.056 175 E HN 0.575 nan 8.360 nan 0.000 0.399 176 T N -1.068 113.172 114.554 -0.522 0.000 3.144 176 T HA -0.010 4.340 4.350 -0.000 0.000 0.249 176 T C 0.764 175.076 174.700 -0.647 0.000 1.089 176 T CA -0.272 61.141 62.100 -1.146 0.000 0.989 176 T CB 0.185 68.432 68.868 -1.034 0.000 0.992 176 T HN 0.094 nan 8.240 nan 0.000 0.540 177 D N 3.048 123.271 120.400 -0.295 0.000 2.154 177 D HA -0.201 4.439 4.640 -0.000 0.000 0.190 177 D C 1.783 178.064 176.300 -0.033 0.000 1.003 177 D CA 1.593 55.519 54.000 -0.123 0.000 0.849 177 D CB -0.229 40.530 40.800 -0.070 0.000 0.942 177 D HN 0.603 nan 8.370 nan 0.000 0.446 178 Q N -0.639 119.180 119.800 0.031 0.000 2.322 178 Q HA 0.044 4.384 4.340 -0.000 0.000 0.203 178 Q C 1.412 177.572 176.000 0.268 0.000 0.923 178 Q CA -0.303 55.576 55.803 0.127 0.000 0.949 178 Q CB 0.087 28.897 28.738 0.119 0.000 1.039 178 Q HN 0.175 nan 8.270 nan 0.000 0.496 179 F N 0.957 120.911 119.950 0.007 0.000 2.095 179 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 179 F C 2.272 178.076 175.800 0.006 0.000 1.104 179 F CA 1.254 59.257 58.000 0.004 0.000 1.232 179 F CB -0.786 38.214 39.000 -0.000 0.000 0.987 179 F HN 0.053 nan 8.300 nan 0.000 0.475 180 T N -1.110 113.572 114.554 0.214 0.000 2.942 180 T HA -0.152 4.197 4.350 -0.000 0.000 0.265 180 T C 1.940 176.691 174.700 0.085 0.000 1.062 180 T CA 0.864 63.033 62.100 0.115 0.000 1.139 180 T CB -0.184 68.735 68.868 0.085 0.000 0.883 180 T HN 0.262 nan 8.240 nan 0.000 0.468 181 Q N 0.526 120.381 119.800 0.091 0.000 2.096 181 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 181 Q C 2.129 178.170 176.000 0.067 0.000 0.982 181 Q CA 1.328 57.173 55.803 0.069 0.000 0.850 181 Q CB -0.282 28.497 28.738 0.069 0.000 0.901 181 Q HN 0.494 nan 8.270 nan 0.000 0.422 182 L N -0.026 121.243 121.223 0.077 0.000 2.027 182 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 182 L C 2.451 179.345 176.870 0.041 0.000 1.074 182 L CA 0.834 55.705 54.840 0.053 0.000 0.745 182 L CB -0.453 41.626 42.059 0.034 0.000 0.898 182 L HN 0.278 nan 8.230 nan 0.000 0.433 183 L N -0.304 120.940 121.223 0.035 0.000 2.042 183 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 183 L C 2.310 179.204 176.870 0.040 0.000 1.076 183 L CA 1.161 56.017 54.840 0.026 0.000 0.749 183 L CB -0.621 41.452 42.059 0.023 0.000 0.893 183 L HN 0.310 nan 8.230 nan 0.000 0.432 184 D N 0.242 120.669 120.400 0.044 0.000 2.123 184 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 184 D C 1.897 178.225 176.300 0.046 0.000 0.992 184 D CA 1.551 55.574 54.000 0.039 0.000 0.833 184 D CB -0.023 40.798 40.800 0.036 0.000 0.954 184 D HN 0.315 nan 8.370 nan 0.000 0.455 185 A N 0.456 123.312 122.820 0.061 0.000 2.291 185 A HA -0.019 4.301 4.320 -0.000 0.000 0.220 185 A C 0.104 177.789 177.584 0.167 0.000 1.262 185 A CA 0.145 52.232 52.037 0.084 0.000 0.867 185 A CB -0.236 18.816 19.000 0.087 0.000 0.888 185 A HN 0.097 nan 8.150 nan 0.000 0.487 186 D N -0.677 119.805 120.400 0.136 0.000 2.792 186 D HA -0.178 4.462 4.640 -0.000 0.000 0.231 186 D C -0.278 176.142 176.300 0.201 0.000 1.160 186 D CA 0.961 55.070 54.000 0.182 0.000 0.697 186 D CB -1.091 39.831 40.800 0.204 0.000 1.070 186 D HN 0.577 nan 8.370 nan 0.000 0.426 187 I N 1.093 121.713 120.570 0.083 0.000 2.291 187 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 187 I C 1.033 177.104 176.117 -0.078 0.000 1.064 187 I CA 0.086 61.346 61.300 -0.066 0.000 1.269 187 I CB 0.615 38.602 38.000 -0.021 0.000 1.418 187 I HN -0.165 nan 8.210 nan 0.000 0.485 188 R N 3.699 124.129 120.500 -0.117 0.000 2.885 188 R HA 0.577 4.917 4.340 -0.000 0.000 0.260 188 R C -1.105 175.135 176.300 -0.099 0.000 1.107 188 R CA -1.091 54.953 56.100 -0.093 0.000 0.978 188 R CB 1.747 32.007 30.300 -0.068 0.000 1.227 188 R HN 0.140 nan 8.270 nan 0.000 0.473 189 V N 1.522 121.388 119.914 -0.080 0.000 2.540 189 V HA 0.190 4.310 4.120 -0.000 0.000 0.297 189 V C 1.252 177.309 176.094 -0.062 0.000 1.024 189 V CA 1.980 64.240 62.300 -0.066 0.000 1.105 189 V CB 0.580 32.370 31.823 -0.056 0.000 0.938 189 V HN 1.117 nan 8.190 nan 0.000 0.482 190 G N 3.912 112.676 108.800 -0.061 0.000 2.213 190 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.226 190 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.226 190 G C 0.365 175.220 174.900 -0.076 0.000 0.992 190 G CA 0.066 45.134 45.100 -0.053 0.000 0.632 190 G HN 0.720 nan 8.290 nan 0.000 0.511 191 S N 0.925 116.547 115.700 -0.129 0.000 2.548 191 S HA 0.500 4.970 4.470 -0.000 0.000 0.277 191 S C 0.032 174.512 174.600 -0.199 0.000 1.315 191 S CA -0.147 57.910 58.200 -0.239 0.000 1.050 191 S CB 1.579 64.518 63.200 -0.435 0.000 0.918 191 S HN 0.384 nan 8.310 nan 0.000 0.497 192 E N 1.988 122.093 120.200 -0.158 0.000 2.152 192 E HA 0.384 4.734 4.350 -0.000 0.000 0.285 192 E C -0.437 176.132 176.600 -0.052 0.000 1.043 192 E CA -0.294 56.072 56.400 -0.057 0.000 0.839 192 E CB 0.693 30.404 29.700 0.017 0.000 1.069 192 E HN 0.433 nan 8.360 nan 0.000 0.399 193 V N 0.471 120.362 119.914 -0.039 0.000 2.789 193 V HA 0.504 4.624 4.120 -0.000 0.000 0.311 193 V C -0.220 175.889 176.094 0.024 0.000 1.073 193 V CA -1.135 61.167 62.300 0.004 0.000 0.921 193 V CB 1.948 33.749 31.823 -0.036 0.000 1.009 193 V HN 0.620 nan 8.190 nan 0.000 0.426 194 E N 3.779 124.006 120.200 0.046 0.000 2.259 194 E HA 0.581 4.931 4.350 -0.000 0.000 0.281 194 E C -0.579 176.036 176.600 0.025 0.000 1.037 194 E CA -0.601 55.818 56.400 0.032 0.000 0.854 194 E CB 1.121 30.842 29.700 0.035 0.000 1.051 194 E HN 0.857 nan 8.360 nan 0.000 0.409 195 I N 1.925 122.505 120.570 0.016 0.000 2.646 195 I HA 0.787 4.957 4.170 -0.000 0.000 0.299 195 I C -1.206 174.917 176.117 0.011 0.000 1.036 195 I CA -1.045 60.263 61.300 0.014 0.000 1.074 195 I CB 2.048 40.053 38.000 0.008 0.000 1.258 195 I HN 0.373 nan 8.210 nan 0.000 0.430 196 V N 3.025 122.946 119.914 0.011 0.000 3.167 196 V HA 0.393 4.513 4.120 -0.000 0.000 0.293 196 V C -1.925 174.174 176.094 0.009 0.000 1.379 196 V CA -0.326 61.979 62.300 0.009 0.000 1.019 196 V CB 2.388 34.216 31.823 0.010 0.000 1.115 196 V HN 1.026 nan 8.190 nan 0.000 0.442 197 D N 3.525 123.929 120.400 0.006 0.000 2.225 197 D HA 0.830 5.470 4.640 -0.000 0.000 0.248 197 D C -0.038 176.267 176.300 0.008 0.000 1.096 197 D CA 0.747 54.751 54.000 0.006 0.000 0.863 197 D CB 1.387 42.188 40.800 0.002 0.000 1.156 197 D HN 1.115 nan 8.370 nan 0.000 0.450 202 I N 2.717 123.306 120.570 0.031 0.000 2.342 202 I HA 0.442 4.612 4.170 -0.000 0.000 0.291 202 I C 0.202 176.338 176.117 0.031 0.000 1.010 202 I CA -0.261 61.056 61.300 0.028 0.000 1.308 202 I CB 1.623 39.641 38.000 0.029 0.000 1.400 202 I HN 0.732 nan 8.210 nan 0.000 0.488 203 T N 7.011 121.581 114.554 0.026 0.000 2.895 203 T HA 0.616 4.965 4.350 -0.000 0.000 0.283 203 T C -0.134 174.583 174.700 0.029 0.000 1.014 203 T CA -0.550 61.567 62.100 0.029 0.000 1.037 203 T CB 1.420 70.303 68.868 0.025 0.000 1.006 203 T HN 0.270 nan 8.240 nan 0.000 0.468 204 L N 1.571 122.814 121.223 0.035 0.000 2.322 204 L HA 0.739 5.079 4.340 -0.000 0.000 0.269 204 L C -0.195 176.703 176.870 0.048 0.000 1.012 204 L CA -0.882 53.980 54.840 0.036 0.000 0.815 204 L CB 2.067 44.146 42.059 0.034 0.000 1.295 204 L HN 0.595 nan 8.230 nan 0.000 0.438 205 S N -0.148 115.589 115.700 0.061 0.000 2.614 205 S HA 0.638 5.108 4.470 -0.000 0.000 0.275 205 S C -1.446 173.246 174.600 0.153 0.000 1.161 205 S CA -0.686 57.562 58.200 0.080 0.000 0.969 205 S CB 1.768 65.001 63.200 0.053 0.000 1.059 205 S HN 0.738 nan 8.310 nan 0.000 0.482 206 H N 1.430 120.504 119.070 0.006 0.000 3.094 206 H HA 0.393 4.949 4.556 -0.000 0.000 0.335 206 H C -0.489 174.842 175.328 0.004 0.000 1.254 206 H CA -0.286 55.764 56.048 0.004 0.000 1.240 206 H CB 0.493 30.257 29.762 0.003 0.000 1.936 206 H HN 0.542 nan 8.280 nan 0.000 0.536 207 N N 2.342 120.706 118.700 -0.560 0.000 2.721 207 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 207 N C 1.145 176.571 175.510 -0.139 0.000 1.072 207 N CA 2.312 55.145 53.050 -0.361 0.000 0.710 207 N CB -1.035 37.282 38.487 -0.283 0.000 0.993 207 N HN 1.174 nan 8.380 nan 0.000 0.547 208 G N -2.040 106.702 108.800 -0.097 0.000 2.328 208 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.256 208 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.256 208 G C 0.323 175.214 174.900 -0.015 0.000 1.014 208 G CA 1.041 46.115 45.100 -0.044 0.000 0.620 208 G HN 0.483 nan 8.290 nan 0.000 0.530 209 K N 1.779 122.175 120.400 -0.007 0.000 2.201 209 K HA 0.572 4.892 4.320 -0.000 0.000 0.278 209 K C -0.521 176.101 176.600 0.037 0.000 1.027 209 K CA -0.335 55.962 56.287 0.017 0.000 0.909 209 K CB 0.845 33.359 32.500 0.023 0.000 1.062 209 K HN 0.310 nan 8.250 nan 0.000 0.465 210 D N 0.699 121.118 120.400 0.032 0.000 2.217 210 D HA 0.440 5.080 4.640 -0.000 0.000 0.248 210 D C -1.029 175.295 176.300 0.040 0.000 1.008 210 D CA -0.383 53.639 54.000 0.037 0.000 0.914 210 D CB 1.437 42.254 40.800 0.028 0.000 1.182 210 D HN 0.016 nan 8.370 nan 0.000 0.451 211 V N 1.374 121.314 119.914 0.043 0.000 2.498 211 V HA 0.178 4.298 4.120 -0.000 0.000 0.283 211 V C -0.459 175.659 176.094 0.041 0.000 1.015 211 V CA -0.825 61.501 62.300 0.044 0.000 0.867 211 V CB 1.339 33.193 31.823 0.052 0.000 1.025 211 V HN 0.488 nan 8.190 nan 0.000 0.441 212 E N 4.887 125.109 120.200 0.037 0.000 2.129 212 E HA 0.449 4.799 4.350 -0.000 0.000 0.283 212 E C -0.567 176.058 176.600 0.041 0.000 1.080 212 E CA -0.346 56.075 56.400 0.035 0.000 0.867 212 E CB 0.695 30.412 29.700 0.029 0.000 1.056 212 E HN 0.603 nan 8.360 nan 0.000 0.404 213 L N 4.189 125.440 121.223 0.047 0.000 2.468 213 L HA 0.353 4.693 4.340 -0.000 0.000 0.254 213 L C 0.175 177.078 176.870 0.055 0.000 1.171 213 L CA -0.665 54.209 54.840 0.057 0.000 0.809 213 L CB 0.387 42.486 42.059 0.067 0.000 1.155 213 L HN 0.458 nan 8.230 nan 0.000 0.473 214 L N -0.141 121.116 121.223 0.057 0.000 2.322 214 L HA 0.330 4.670 4.340 -0.000 0.000 0.269 214 L C 0.607 177.515 176.870 0.062 0.000 1.012 214 L CA -0.796 54.073 54.840 0.048 0.000 0.815 214 L CB 1.489 43.565 42.059 0.028 0.000 1.295 214 L HN 0.543 nan 8.230 nan 0.000 0.438 215 D N 0.948 121.381 120.400 0.054 0.000 2.968 215 D HA -0.300 4.340 4.640 -0.000 0.000 0.215 215 D C 1.306 177.611 176.300 0.008 0.000 1.086 215 D CA 2.589 56.616 54.000 0.045 0.000 0.891 215 D CB -0.064 40.699 40.800 -0.062 0.000 1.019 215 D HN 0.730 nan 8.370 nan 0.000 0.494 216 D N -0.667 119.701 120.400 -0.055 0.000 2.104 216 D HA -0.109 4.531 4.640 -0.000 0.000 0.194 216 D C 2.146 178.500 176.300 0.090 0.000 0.994 216 D CA 0.643 54.624 54.000 -0.032 0.000 0.830 216 D CB -0.168 40.625 40.800 -0.011 0.000 0.959 216 D HN 0.195 nan 8.370 nan 0.000 0.452 217 L N 0.211 121.499 121.223 0.108 0.000 2.141 217 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 217 L C 2.365 179.318 176.870 0.138 0.000 1.094 217 L CA 0.743 55.663 54.840 0.134 0.000 0.763 217 L CB -0.315 41.820 42.059 0.126 0.000 0.908 217 L HN 0.072 nan 8.230 nan 0.000 0.437 218 A N -0.610 122.306 122.820 0.161 0.000 1.898 218 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 218 A C 1.879 179.562 177.584 0.164 0.000 1.181 218 A CA 1.436 53.565 52.037 0.153 0.000 0.620 218 A CB -0.700 18.401 19.000 0.168 0.000 0.819 218 A HN 0.414 nan 8.150 nan 0.000 0.442 219 H N -0.119 118.972 119.070 0.035 0.000 2.546 219 H HA 0.001 4.557 4.556 -0.000 0.000 0.277 219 H C 2.153 177.504 175.328 0.037 0.000 1.004 219 H CA 1.725 57.789 56.048 0.027 0.000 1.231 219 H CB -0.049 29.724 29.762 0.019 0.000 1.382 219 H HN 0.691 nan 8.280 nan 0.000 0.580 220 T N -2.937 111.724 114.554 0.180 0.000 2.999 220 T HA 0.191 4.541 4.350 -0.000 0.000 0.247 220 T C 0.948 175.721 174.700 0.122 0.000 1.012 220 T CA -0.280 61.914 62.100 0.158 0.000 1.048 220 T CB 0.094 69.092 68.868 0.216 0.000 1.020 220 T HN 0.025 nan 8.240 nan 0.000 0.478 221 I N 3.372 124.000 120.570 0.096 0.000 2.581 221 I HA 0.136 4.306 4.170 -0.000 0.000 0.285 221 I C 0.173 176.315 176.117 0.042 0.000 1.129 221 I CA 0.057 61.392 61.300 0.059 0.000 1.397 221 I CB 0.283 38.310 38.000 0.045 0.000 1.399 221 I HN 0.097 nan 8.210 nan 0.000 0.537 222 R N 7.477 127.998 120.500 0.035 0.000 2.295 222 R HA 0.525 4.865 4.340 -0.000 0.000 0.324 222 R C -0.644 175.661 176.300 0.008 0.000 0.968 222 R CA -0.824 55.290 56.100 0.023 0.000 0.837 222 R CB 1.422 31.741 30.300 0.032 0.000 1.133 222 R HN 0.512 nan 8.270 nan 0.000 0.450 223 I N -1.812 118.759 120.570 0.002 0.000 2.648 223 I HA 0.701 4.871 4.170 -0.000 0.000 0.304 223 I C -0.000 176.114 176.117 -0.005 0.000 1.009 223 I CA -0.736 60.560 61.300 -0.006 0.000 1.114 223 I CB 1.862 39.858 38.000 -0.008 0.000 1.293 223 I HN 0.602 nan 8.210 nan 0.000 0.449 224 E N 2.233 122.429 120.200 -0.007 0.000 2.288 224 E HA 0.708 5.058 4.350 -0.000 0.000 0.268 224 E C -0.331 176.266 176.600 -0.005 0.000 0.885 224 E CA -0.479 55.919 56.400 -0.004 0.000 0.767 224 E CB 0.765 30.464 29.700 -0.003 0.000 1.220 224 E HN 1.185 nan 8.360 nan 0.000 0.427 225 E N -0.168 120.029 120.200 -0.004 0.000 2.452 225 E HA 0.532 4.882 4.350 -0.000 0.000 0.261 225 E C 0.869 177.468 176.600 -0.003 0.000 0.987 225 E CA 0.237 56.635 56.400 -0.003 0.000 0.926 225 E CB -0.303 29.395 29.700 -0.003 0.000 0.934 225 E HN 1.937 nan 8.360 nan 0.000 0.452 226 L N 0.000 121.222 121.223 -0.002 0.000 2.949 226 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 226 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 226 L CB 0.000 42.059 42.059 0.001 0.000 0.961 226 L HN 0.000 nan 8.230 nan 0.000 0.502