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 2azo_1_A DATA FIRST_RESID 3 DATA SEQUENCE QPRPLLSPPE TEEQLLAQAQ QLSGYTLGEL AALVGLVTPE NLKRDKGWIG DATA SEQUENCE VLLEIWLGAS AGXXXXXXFA ALGVELKTIP VDSLGRPLET TFVCVAPLTG DATA SEQUENCE NSGVTWETSH VRHKLKRVLW IPVEGERSIP LAQRRVGSPL LWSPNEEEDR DATA SEQUENCE QLREDWEELM DMIVLGQVER ITARHGEYLQ IRPKAXXXKA LTEAIGARGE DATA SEQUENCE RILTLPRGFY LKKNFTSALL ARHFLIQ 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.045 176.000 0.076 0.000 1.003 3 Q CA 0.000 55.876 55.803 0.122 0.000 1.022 3 Q CB 0.000 28.801 28.738 0.105 0.000 1.108 4 P HA 0.144 nan 4.420 nan 0.000 0.269 4 P C -0.991 176.479 177.300 0.283 0.000 1.200 4 P CA 0.018 63.165 63.100 0.079 0.000 0.779 4 P CB 0.498 32.049 31.700 -0.249 0.000 0.841 5 R N 1.269 122.014 120.500 0.409 0.000 2.604 5 R HA 0.337 4.677 4.340 -0.001 0.000 0.270 5 R C -2.837 173.473 176.300 0.016 0.000 1.052 5 R CA -1.794 54.391 56.100 0.141 0.000 0.902 5 R CB 2.204 32.526 30.300 0.035 0.000 1.233 5 R HN 0.283 nan 8.270 nan 0.000 0.455 6 P HA 0.112 nan 4.420 nan 0.000 0.272 6 P C -0.360 176.839 177.300 -0.167 0.000 1.223 6 P CA -0.276 62.512 63.100 -0.520 0.000 0.784 6 P CB 0.579 31.750 31.700 -0.882 0.000 0.923 7 L N 2.971 124.162 121.223 -0.052 0.000 2.418 7 L HA -0.002 4.338 4.340 -0.001 0.000 0.274 7 L C 1.354 178.195 176.870 -0.048 0.000 1.135 7 L CA -0.502 54.331 54.840 -0.011 0.000 0.870 7 L CB 0.210 42.296 42.059 0.046 0.000 1.154 7 L HN 0.350 nan 8.230 nan 0.000 0.462 8 L N 2.325 123.521 121.223 -0.045 0.000 2.353 8 L HA -0.080 4.260 4.340 -0.001 0.000 0.220 8 L C 0.822 177.670 176.870 -0.038 0.000 1.133 8 L CA 0.891 55.700 54.840 -0.052 0.000 0.798 8 L CB -0.922 41.112 42.059 -0.041 0.000 0.922 8 L HN 0.743 nan 8.230 nan 0.000 0.445 9 S N -2.924 112.765 115.700 -0.019 0.000 2.565 9 S HA 0.610 5.079 4.470 -0.001 0.000 0.269 9 S C -2.924 171.684 174.600 0.015 0.000 1.153 9 S CA -1.387 56.806 58.200 -0.012 0.000 0.835 9 S CB 1.714 64.907 63.200 -0.012 0.000 1.122 9 S HN -0.191 nan 8.310 nan 0.000 0.462 10 P HA 0.260 nan 4.420 nan 0.000 0.267 10 P C -2.745 174.604 177.300 0.083 0.000 1.201 10 P CA -0.807 62.328 63.100 0.060 0.000 0.775 10 P CB -1.263 30.435 31.700 -0.005 0.000 0.854 11 P HA 0.099 nan 4.420 nan 0.000 0.268 11 P C 0.731 178.076 177.300 0.074 0.000 1.205 11 P CA 0.337 63.496 63.100 0.098 0.000 0.771 11 P CB 0.363 32.127 31.700 0.107 0.000 0.858 12 E N 0.231 120.457 120.200 0.043 0.000 2.447 12 E HA 0.040 4.390 4.350 -0.001 0.000 0.195 12 E C 0.627 177.242 176.600 0.025 0.000 1.028 12 E CA 0.750 57.168 56.400 0.029 0.000 0.876 12 E CB 0.254 29.963 29.700 0.016 0.000 0.885 12 E HN 0.620 nan 8.360 nan 0.000 0.500 13 T N -3.120 111.449 114.554 0.026 0.000 2.843 13 T HA 0.219 4.568 4.350 -0.001 0.000 0.302 13 T C 0.796 175.502 174.700 0.011 0.000 1.232 13 T CA -0.625 61.484 62.100 0.014 0.000 1.009 13 T CB 1.647 70.518 68.868 0.005 0.000 1.254 13 T HN -0.020 nan 8.240 nan 0.000 0.504 14 E N 0.389 120.588 120.200 -0.001 0.000 2.268 14 E HA -0.125 4.225 4.350 -0.001 0.000 0.195 14 E C 1.191 177.779 176.600 -0.020 0.000 0.995 14 E CA 1.049 57.439 56.400 -0.016 0.000 0.836 14 E CB -0.125 29.561 29.700 -0.023 0.000 0.763 14 E HN 0.686 nan 8.360 nan 0.000 0.491 15 E N 0.982 121.175 120.200 -0.012 0.000 2.158 15 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 15 E C 1.967 178.562 176.600 -0.008 0.000 0.982 15 E CA 1.012 57.404 56.400 -0.012 0.000 0.823 15 E CB 0.065 29.760 29.700 -0.009 0.000 0.766 15 E HN 0.353 nan 8.360 nan 0.000 0.468 16 Q N -0.259 119.540 119.800 -0.001 0.000 2.123 16 Q HA -0.090 4.249 4.340 -0.001 0.000 0.199 16 Q C 2.123 178.125 176.000 0.005 0.000 0.966 16 Q CA 0.841 56.649 55.803 0.008 0.000 0.845 16 Q CB -0.032 28.716 28.738 0.018 0.000 0.907 16 Q HN 0.227 nan 8.270 nan 0.000 0.439 17 L N 0.269 121.486 121.223 -0.010 0.000 2.093 17 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 17 L C 2.001 178.835 176.870 -0.060 0.000 1.085 17 L CA 1.181 55.993 54.840 -0.046 0.000 0.755 17 L CB -0.269 41.733 42.059 -0.094 0.000 0.904 17 L HN 0.215 nan 8.230 nan 0.000 0.435 18 L N -0.177 121.019 121.223 -0.046 0.000 2.109 18 L HA 0.063 4.403 4.340 -0.001 0.000 0.207 18 L C 2.498 179.354 176.870 -0.022 0.000 1.086 18 L CA 1.860 56.677 54.840 -0.039 0.000 0.760 18 L CB -0.973 41.069 42.059 -0.029 0.000 0.910 18 L HN 0.235 nan 8.230 nan 0.000 0.437 19 A N -0.732 122.081 122.820 -0.012 0.000 1.940 19 A HA -0.289 4.030 4.320 -0.001 0.000 0.219 19 A C 2.267 179.857 177.584 0.010 0.000 1.176 19 A CA 1.926 53.962 52.037 -0.001 0.000 0.631 19 A CB -0.664 18.339 19.000 0.005 0.000 0.814 19 A HN 0.621 nan 8.150 nan 0.000 0.446 20 Q N -0.309 119.500 119.800 0.015 0.000 2.049 20 Q HA 0.089 4.429 4.340 -0.001 0.000 0.198 20 Q C 2.066 178.077 176.000 0.018 0.000 0.971 20 Q CA 2.023 57.849 55.803 0.039 0.000 0.833 20 Q CB -0.617 28.158 28.738 0.062 0.000 0.896 20 Q HN 0.500 nan 8.270 nan 0.000 0.434 21 A N 0.497 123.310 122.820 -0.011 0.000 1.892 21 A HA -0.293 4.027 4.320 -0.001 0.000 0.218 21 A C 2.050 179.621 177.584 -0.022 0.000 1.188 21 A CA 1.911 53.930 52.037 -0.030 0.000 0.631 21 A CB -0.805 18.165 19.000 -0.050 0.000 0.822 21 A HN 0.609 nan 8.150 nan 0.000 0.447 22 Q N -1.008 118.785 119.800 -0.012 0.000 2.291 22 Q HA -0.178 4.161 4.340 -0.001 0.000 0.206 22 Q C 2.058 178.066 176.000 0.013 0.000 0.976 22 Q CA 1.147 56.948 55.803 -0.003 0.000 0.875 22 Q CB -0.108 28.625 28.738 -0.009 0.000 0.927 22 Q HN 0.610 nan 8.270 nan 0.000 0.450 23 Q N 0.065 119.873 119.800 0.013 0.000 2.291 23 Q HA -0.061 4.278 4.340 -0.001 0.000 0.205 23 Q C 1.763 177.777 176.000 0.023 0.000 0.970 23 Q CA 0.911 56.733 55.803 0.031 0.000 0.876 23 Q CB 0.175 28.931 28.738 0.030 0.000 0.935 23 Q HN 0.471 nan 8.270 nan 0.000 0.455 24 L N -0.229 120.964 121.223 -0.049 0.000 2.567 24 L HA 0.133 4.472 4.340 -0.001 0.000 0.225 24 L C 0.790 177.719 176.870 0.098 0.000 1.119 24 L CA -0.225 54.563 54.840 -0.087 0.000 0.871 24 L CB 0.013 41.905 42.059 -0.278 0.000 1.036 24 L HN -0.193 nan 8.230 nan 0.000 0.459 25 S N 0.865 116.607 115.700 0.071 0.000 2.549 25 S HA 0.329 4.798 4.470 -0.001 0.000 0.286 25 S C 1.313 175.911 174.600 -0.002 0.000 1.314 25 S CA 0.651 58.873 58.200 0.036 0.000 1.062 25 S CB 0.939 64.149 63.200 0.016 0.000 0.865 25 S HN 0.615 nan 8.310 nan 0.000 0.498 26 G N 1.997 110.772 108.800 -0.041 0.000 2.268 26 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.240 26 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.240 26 G C -0.100 174.674 174.900 -0.210 0.000 1.010 26 G CA -0.171 44.841 45.100 -0.146 0.000 0.618 26 G HN 0.625 nan 8.290 nan 0.000 0.516 27 Y N 2.224 122.485 120.300 -0.065 0.000 2.301 27 Y HA 0.521 5.071 4.550 -0.001 0.000 0.328 27 Y C 1.464 177.333 175.900 -0.051 0.000 1.242 27 Y CA 0.405 58.462 58.100 -0.071 0.000 1.323 27 Y CB 1.093 39.469 38.460 -0.139 0.000 1.266 27 Y HN 0.295 nan 8.280 nan 0.000 0.527 28 T N -0.973 113.669 114.554 0.146 0.000 2.902 28 T HA 0.321 4.671 4.350 -0.001 0.000 0.280 28 T C 1.042 175.814 174.700 0.120 0.000 0.992 28 T CA -0.769 61.391 62.100 0.101 0.000 1.015 28 T CB 0.691 69.608 68.868 0.081 0.000 1.044 28 T HN 0.648 nan 8.240 nan 0.000 0.520 29 L N 1.115 122.421 121.223 0.138 0.000 2.083 29 L HA 0.073 4.412 4.340 -0.001 0.000 0.209 29 L C 3.000 180.034 176.870 0.274 0.000 1.083 29 L CA 1.589 56.567 54.840 0.230 0.000 0.752 29 L CB -1.095 41.156 42.059 0.321 0.000 0.899 29 L HN 0.990 nan 8.230 nan 0.000 0.433 30 G N -0.404 108.505 108.800 0.183 0.000 2.422 30 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.218 30 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.218 30 G C 1.459 176.460 174.900 0.169 0.000 1.146 30 G CA 0.494 45.692 45.100 0.163 0.000 0.769 30 G HN 0.418 nan 8.290 nan 0.000 0.547 31 E N -0.134 120.157 120.200 0.152 0.000 2.107 31 E HA 0.059 4.409 4.350 -0.001 0.000 0.191 31 E C 2.504 179.180 176.600 0.128 0.000 0.982 31 E CA 0.260 56.751 56.400 0.151 0.000 0.809 31 E CB -0.117 29.708 29.700 0.209 0.000 0.756 31 E HN 0.359 nan 8.360 nan 0.000 0.459 32 L N 0.321 121.596 121.223 0.087 0.000 2.217 32 L HA -0.081 4.259 4.340 -0.001 0.000 0.211 32 L C 2.424 179.492 176.870 0.331 0.000 1.107 32 L CA 0.711 55.577 54.840 0.043 0.000 0.783 32 L CB -0.277 41.646 42.059 -0.226 0.000 0.919 32 L HN 0.149 nan 8.230 nan 0.000 0.442 33 A N -0.133 122.868 122.820 0.303 0.000 1.935 33 A HA 0.037 4.357 4.320 -0.001 0.000 0.214 33 A C 2.506 180.242 177.584 0.253 0.000 1.178 33 A CA 1.145 53.382 52.037 0.334 0.000 0.640 33 A CB -0.415 18.905 19.000 0.533 0.000 0.825 33 A HN 0.331 nan 8.150 nan 0.000 0.447 34 A N -0.064 122.883 122.820 0.213 0.000 1.972 34 A HA 0.003 4.323 4.320 -0.001 0.000 0.219 34 A C 1.991 179.660 177.584 0.142 0.000 1.169 34 A CA 1.288 53.417 52.037 0.154 0.000 0.635 34 A CB -0.541 18.537 19.000 0.129 0.000 0.810 34 A HN 0.456 nan 8.150 nan 0.000 0.446 35 L N -0.780 120.557 121.223 0.190 0.000 2.465 35 L HA -0.032 4.307 4.340 -0.001 0.000 0.224 35 L C 1.287 178.213 176.870 0.093 0.000 1.145 35 L CA 0.458 55.406 54.840 0.181 0.000 0.834 35 L CB 0.024 42.285 42.059 0.337 0.000 0.944 35 L HN 0.236 nan 8.230 nan 0.000 0.451 36 V N -0.862 119.108 119.914 0.093 0.000 3.380 36 V HA 0.290 4.410 4.120 -0.001 0.000 0.307 36 V C 1.264 177.358 176.094 -0.001 0.000 1.434 36 V CA 0.676 62.956 62.300 -0.033 0.000 1.075 36 V CB 0.499 32.253 31.823 -0.116 0.000 0.954 36 V HN 0.562 nan 8.190 nan 0.000 0.444 37 G N 1.029 109.858 108.800 0.048 0.000 2.137 37 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.237 37 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.237 37 G C -0.015 174.934 174.900 0.082 0.000 1.002 37 G CA 0.347 45.477 45.100 0.051 0.000 0.702 37 G HN 0.433 nan 8.290 nan 0.000 0.515 38 L N -0.311 120.991 121.223 0.131 0.000 2.352 38 L HA 0.756 5.095 4.340 -0.001 0.000 0.269 38 L C 0.414 177.435 176.870 0.252 0.000 1.034 38 L CA -1.334 53.631 54.840 0.208 0.000 0.806 38 L CB 1.953 44.163 42.059 0.252 0.000 1.244 38 L HN -0.067 nan 8.230 nan 0.000 0.447 39 V N 0.135 120.207 119.914 0.265 0.000 2.495 39 V HA 0.303 4.423 4.120 -0.001 0.000 0.298 39 V C 0.042 176.204 176.094 0.112 0.000 1.031 39 V CA -0.613 61.782 62.300 0.160 0.000 0.871 39 V CB 1.798 33.666 31.823 0.074 0.000 0.988 39 V HN 0.745 nan 8.190 nan 0.000 0.432 40 T N 7.284 121.803 114.554 -0.058 0.000 2.794 40 T HA 0.314 4.663 4.350 -0.001 0.000 0.296 40 T C -2.086 172.302 174.700 -0.520 0.000 0.949 40 T CA -0.620 61.138 62.100 -0.569 0.000 1.101 40 T CB 0.951 69.581 68.868 -0.397 0.000 0.905 40 T HN 0.553 nan 8.240 nan 0.000 0.516 41 P HA 0.166 nan 4.420 nan 0.000 0.271 41 P C 0.460 177.585 177.300 -0.292 0.000 1.233 41 P CA -0.230 62.628 63.100 -0.403 0.000 0.789 41 P CB 1.035 32.492 31.700 -0.404 0.000 0.951 42 E N -0.517 119.578 120.200 -0.175 0.000 2.371 42 E HA -0.005 4.344 4.350 -0.001 0.000 0.194 42 E C 0.432 176.969 176.600 -0.106 0.000 1.012 42 E CA 0.455 56.782 56.400 -0.122 0.000 0.860 42 E CB 0.170 29.823 29.700 -0.079 0.000 0.811 42 E HN 0.338 nan 8.360 nan 0.000 0.502 43 N N 0.371 119.003 118.700 -0.113 0.000 2.336 43 N HA 0.047 4.787 4.740 -0.001 0.000 0.290 43 N C -0.132 175.326 175.510 -0.087 0.000 1.058 43 N CA -0.237 52.766 53.050 -0.079 0.000 0.865 43 N CB 1.928 40.385 38.487 -0.049 0.000 1.581 43 N HN -0.046 nan 8.380 nan 0.000 0.480 44 L N 3.701 124.888 121.223 -0.059 0.000 2.201 44 L HA 0.110 4.450 4.340 -0.001 0.000 0.212 44 L C 1.734 178.608 176.870 0.006 0.000 1.105 44 L CA 1.622 56.447 54.840 -0.024 0.000 0.775 44 L CB -0.149 41.926 42.059 0.027 0.000 0.913 44 L HN 0.515 nan 8.230 nan 0.000 0.440 45 K N -0.364 120.035 120.400 -0.000 0.000 2.281 45 K HA -0.152 4.168 4.320 -0.001 0.000 0.203 45 K C 2.056 178.661 176.600 0.009 0.000 1.046 45 K CA 1.239 57.531 56.287 0.008 0.000 0.938 45 K CB -0.068 32.433 32.500 0.001 0.000 0.737 45 K HN 0.280 nan 8.250 nan 0.000 0.458 46 R N -0.515 119.983 120.500 -0.004 0.000 2.127 46 R HA 0.038 4.377 4.340 -0.001 0.000 0.217 46 R C 0.194 176.507 176.300 0.023 0.000 1.074 46 R CA 0.972 57.072 56.100 0.001 0.000 0.991 46 R CB 0.286 30.575 30.300 -0.019 0.000 0.895 46 R HN -0.009 nan 8.270 nan 0.000 0.450 47 D N 0.289 120.710 120.400 0.036 0.000 2.513 47 D HA 0.075 4.715 4.640 -0.001 0.000 0.295 47 D C 0.237 176.621 176.300 0.140 0.000 1.202 47 D CA -0.130 53.931 54.000 0.102 0.000 0.849 47 D CB 0.389 41.275 40.800 0.143 0.000 1.116 47 D HN -0.109 nan 8.370 nan 0.000 0.502 48 K N 0.428 120.887 120.400 0.098 0.000 2.242 48 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 48 K C 1.160 177.837 176.600 0.127 0.000 1.045 48 K CA 1.435 57.779 56.287 0.095 0.000 0.930 48 K CB 0.105 32.642 32.500 0.062 0.000 0.726 48 K HN 0.321 nan 8.250 nan 0.000 0.462 49 G N -0.832 108.055 108.800 0.146 0.000 3.690 49 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.283 49 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.283 49 G C 0.450 175.454 174.900 0.174 0.000 1.057 49 G CA -0.528 44.654 45.100 0.137 0.000 0.821 49 G HN 0.389 nan 8.290 nan 0.000 0.526 50 W N 0.838 122.165 121.300 0.045 0.000 2.358 50 W HA -0.050 4.610 4.660 -0.001 0.000 0.303 50 W C 1.962 178.520 176.519 0.064 0.000 1.208 50 W CA 1.282 58.657 57.345 0.051 0.000 1.274 50 W CB 0.093 29.580 29.460 0.045 0.000 1.138 50 W HN 0.204 nan 8.180 nan 0.000 0.515 51 I N 0.201 120.934 120.570 0.272 0.000 2.394 51 I HA -0.164 4.006 4.170 -0.001 0.000 0.251 51 I C 2.599 178.701 176.117 -0.024 0.000 1.136 51 I CA 1.359 62.726 61.300 0.112 0.000 1.425 51 I CB -1.217 36.913 38.000 0.217 0.000 1.079 51 I HN 0.145 nan 8.210 nan 0.000 0.425 52 G N 0.547 109.358 108.800 0.019 0.000 2.408 52 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.217 52 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.217 52 G C 1.710 176.596 174.900 -0.023 0.000 1.150 52 G CA 0.623 45.736 45.100 0.021 0.000 0.776 52 G HN 0.231 nan 8.290 nan 0.000 0.542 53 V N 0.610 120.464 119.914 -0.100 0.000 2.427 53 V HA -0.088 4.032 4.120 -0.001 0.000 0.248 53 V C 2.647 178.640 176.094 -0.168 0.000 1.051 53 V CA 1.544 63.766 62.300 -0.130 0.000 1.048 53 V CB -0.230 31.488 31.823 -0.175 0.000 0.666 53 V HN 0.376 nan 8.190 nan 0.000 0.456 54 L N -0.213 120.822 121.223 -0.313 0.000 2.017 54 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 54 L C 2.176 179.086 176.870 0.066 0.000 1.073 54 L CA 1.977 56.672 54.840 -0.240 0.000 0.745 54 L CB -0.496 41.246 42.059 -0.528 0.000 0.894 54 L HN 0.192 nan 8.230 nan 0.000 0.432 55 L N -0.796 120.447 121.223 0.032 0.000 2.141 55 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 55 L C 2.464 179.441 176.870 0.178 0.000 1.094 55 L CA 1.337 56.245 54.840 0.113 0.000 0.763 55 L CB -0.651 41.440 42.059 0.052 0.000 0.908 55 L HN 0.397 nan 8.230 nan 0.000 0.437 56 E N 0.274 120.556 120.200 0.137 0.000 2.152 56 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 56 E C 2.296 178.965 176.600 0.115 0.000 0.983 56 E CA 0.782 57.291 56.400 0.181 0.000 0.818 56 E CB 0.057 29.814 29.700 0.094 0.000 0.758 56 E HN 0.463 nan 8.360 nan 0.000 0.467 57 I N -0.391 120.203 120.570 0.039 0.000 2.252 57 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 57 I C 1.746 177.802 176.117 -0.101 0.000 1.102 57 I CA 1.153 62.410 61.300 -0.073 0.000 1.385 57 I CB -0.094 37.810 38.000 -0.159 0.000 1.064 57 I HN 0.226 nan 8.210 nan 0.000 0.414 58 W N 0.127 121.413 121.300 -0.024 0.000 2.453 58 W HA -0.017 4.643 4.660 -0.001 0.000 0.289 58 W C 1.875 178.401 176.519 0.013 0.000 1.215 58 W CA 0.420 57.752 57.345 -0.022 0.000 1.297 58 W CB -0.155 29.279 29.460 -0.044 0.000 1.113 58 W HN -0.061 nan 8.180 nan 0.000 0.551 59 L N 0.895 122.290 121.223 0.287 0.000 2.762 59 L HA 0.195 4.535 4.340 -0.001 0.000 0.250 59 L C 0.842 177.881 176.870 0.282 0.000 1.160 59 L CA 0.646 55.633 54.840 0.244 0.000 0.951 59 L CB -1.649 40.542 42.059 0.220 0.000 1.148 59 L HN 0.105 nan 8.230 nan 0.000 0.424 60 G N -0.724 108.171 108.800 0.158 0.000 2.629 60 G HA2 0.074 4.033 3.960 -0.001 0.000 0.686 60 G HA3 0.074 4.033 3.960 -0.001 0.000 0.686 60 G C 0.002 174.919 174.900 0.028 0.000 1.232 60 G CA -0.777 44.376 45.100 0.088 0.000 0.803 60 G HN 0.469 nan 8.290 nan 0.000 0.638 61 A N 0.663 123.468 122.820 -0.025 0.000 1.998 61 A HA 0.197 4.516 4.320 -0.001 0.000 0.332 61 A C 1.870 179.410 177.584 -0.072 0.000 0.793 61 A CA 1.828 53.830 52.037 -0.058 0.000 1.480 61 A CB -0.380 18.584 19.000 -0.061 0.000 0.628 61 A HN 2.314 nan 8.150 nan 0.000 0.225 62 S N 2.329 117.981 115.700 -0.080 0.000 2.343 62 S HA 0.141 4.610 4.470 -0.001 0.000 0.219 62 S C 1.773 176.321 174.600 -0.088 0.000 1.033 62 S CA 2.117 60.269 58.200 -0.080 0.000 1.014 62 S CB -0.435 62.717 63.200 -0.080 0.000 0.915 62 S HN 2.648 nan 8.310 nan 0.000 0.435 63 A N -0.772 122.000 122.820 -0.079 0.000 3.508 63 A HA 0.101 4.421 4.320 -0.001 0.000 0.223 63 A C 1.023 178.567 177.584 -0.066 0.000 1.306 63 A CA 0.847 52.838 52.037 -0.077 0.000 1.190 63 A CB -2.593 16.348 19.000 -0.099 0.000 1.114 63 A HN 1.562 nan 8.150 nan 0.000 0.843 72 A N 0.541 123.396 122.820 0.058 0.000 1.970 72 A HA 0.369 4.688 4.320 -0.001 0.000 0.216 72 A C 2.291 179.894 177.584 0.032 0.000 1.170 72 A CA 1.685 53.749 52.037 0.044 0.000 0.645 72 A CB -0.731 18.274 19.000 0.008 0.000 0.816 72 A HN 0.273 nan 8.150 nan 0.000 0.447 73 A N -0.006 122.826 122.820 0.020 0.000 1.873 73 A HA 0.033 4.352 4.320 -0.001 0.000 0.215 73 A C 2.032 179.632 177.584 0.026 0.000 1.186 73 A CA 1.324 53.370 52.037 0.014 0.000 0.616 73 A CB -0.554 18.448 19.000 0.003 0.000 0.823 73 A HN 0.441 nan 8.150 nan 0.000 0.442 74 L N -1.194 120.063 121.223 0.056 0.000 2.376 74 L HA 0.075 4.415 4.340 -0.001 0.000 0.219 74 L C 1.716 178.593 176.870 0.012 0.000 1.133 74 L CA 0.666 55.532 54.840 0.042 0.000 0.816 74 L CB -0.462 41.641 42.059 0.074 0.000 0.933 74 L HN 0.626 nan 8.230 nan 0.000 0.449 75 G N 0.543 109.349 108.800 0.010 0.000 2.137 75 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.237 75 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.237 75 G C -0.109 174.754 174.900 -0.062 0.000 1.002 75 G CA 0.227 45.303 45.100 -0.039 0.000 0.702 75 G HN 0.215 nan 8.290 nan 0.000 0.515 76 V N -0.321 119.581 119.914 -0.019 0.000 2.487 76 V HA 0.784 4.903 4.120 -0.001 0.000 0.298 76 V C -0.046 176.031 176.094 -0.029 0.000 1.028 76 V CA -0.591 61.680 62.300 -0.049 0.000 0.860 76 V CB 1.783 33.570 31.823 -0.060 0.000 0.991 76 V HN 0.459 nan 8.190 nan 0.000 0.427 77 E N 4.984 125.137 120.200 -0.077 0.000 2.259 77 E HA 0.412 4.761 4.350 -0.001 0.000 0.281 77 E C -0.869 175.650 176.600 -0.135 0.000 1.037 77 E CA -0.413 55.947 56.400 -0.067 0.000 0.854 77 E CB 1.453 31.098 29.700 -0.092 0.000 1.051 77 E HN 0.746 nan 8.360 nan 0.000 0.409 78 L N 4.939 126.117 121.223 -0.075 0.000 2.276 78 L HA 0.405 4.745 4.340 -0.001 0.000 0.286 78 L C -1.107 175.687 176.870 -0.128 0.000 1.061 78 L CA 0.093 54.851 54.840 -0.137 0.000 0.807 78 L CB 0.468 42.474 42.059 -0.088 0.000 1.177 78 L HN 0.528 nan 8.230 nan 0.000 0.429 79 K N 4.079 124.353 120.400 -0.211 0.000 2.613 79 K HA 0.375 4.694 4.320 -0.001 0.000 0.248 79 K C -0.689 175.910 176.600 -0.002 0.000 0.959 79 K CA -0.624 55.568 56.287 -0.158 0.000 0.855 79 K CB 1.576 33.817 32.500 -0.431 0.000 1.143 79 K HN 0.562 nan 8.250 nan 0.000 0.437 80 T N 2.791 117.390 114.554 0.075 0.000 2.913 80 T HA 0.354 4.703 4.350 -0.001 0.000 0.297 80 T C -0.122 174.696 174.700 0.196 0.000 1.029 80 T CA -0.130 62.044 62.100 0.123 0.000 1.104 80 T CB 0.570 69.502 68.868 0.106 0.000 0.964 80 T HN 0.474 nan 8.240 nan 0.000 0.532 81 I N 4.522 125.212 120.570 0.200 0.000 2.548 81 I HA 0.357 4.526 4.170 -0.001 0.000 0.287 81 I C -2.510 173.683 176.117 0.127 0.000 1.103 81 I CA -2.964 58.457 61.300 0.203 0.000 1.049 81 I CB 2.568 40.723 38.000 0.259 0.000 1.232 81 I HN 0.383 nan 8.210 nan 0.000 0.429 82 P HA 0.183 nan 4.420 nan 0.000 0.276 82 P C -0.915 176.416 177.300 0.052 0.000 1.235 82 P CA 0.099 63.247 63.100 0.080 0.000 0.772 82 P CB 1.269 33.018 31.700 0.082 0.000 0.871 83 V N 0.339 120.276 119.914 0.038 0.000 3.160 83 V HA 0.645 4.764 4.120 -0.001 0.000 0.310 83 V C -0.442 175.658 176.094 0.010 0.000 1.181 83 V CA -1.192 61.117 62.300 0.015 0.000 1.047 83 V CB 1.927 33.756 31.823 0.009 0.000 1.068 83 V HN 0.486 nan 8.190 nan 0.000 0.441 84 D N 0.277 120.674 120.400 -0.005 0.000 2.451 84 D HA 0.302 4.941 4.640 -0.001 0.000 0.259 84 D C 1.153 177.446 176.300 -0.011 0.000 1.201 84 D CA 0.067 54.062 54.000 -0.009 0.000 1.028 84 D CB 0.783 41.572 40.800 -0.020 0.000 1.095 84 D HN 0.727 nan 8.370 nan 0.000 0.539 85 S N -1.081 114.612 115.700 -0.013 0.000 2.571 85 S HA -0.079 4.391 4.470 -0.001 0.000 0.245 85 S C 1.463 176.049 174.600 -0.023 0.000 0.976 85 S CA 0.345 58.537 58.200 -0.014 0.000 0.954 85 S CB -0.541 62.650 63.200 -0.015 0.000 0.756 85 S HN 0.492 nan 8.310 nan 0.000 0.535 86 L N 0.125 121.327 121.223 -0.036 0.000 2.766 86 L HA 0.340 4.680 4.340 -0.001 0.000 0.242 86 L C 1.633 178.465 176.870 -0.064 0.000 1.136 86 L CA 0.351 55.153 54.840 -0.062 0.000 0.933 86 L CB 0.066 42.074 42.059 -0.085 0.000 1.241 86 L HN 0.519 nan 8.230 nan 0.000 0.522 87 G N 1.211 109.993 108.800 -0.031 0.000 2.157 87 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.248 87 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.248 87 G C 0.105 174.982 174.900 -0.039 0.000 0.979 87 G CA -0.083 45.010 45.100 -0.013 0.000 0.650 87 G HN 0.368 nan 8.290 nan 0.000 0.529 88 R N 0.611 121.075 120.500 -0.059 0.000 2.368 88 R HA 0.570 4.910 4.340 -0.001 0.000 0.302 88 R C -2.629 173.638 176.300 -0.055 0.000 1.002 88 R CA -2.163 53.892 56.100 -0.075 0.000 0.929 88 R CB 0.613 30.861 30.300 -0.086 0.000 1.073 88 R HN 0.055 nan 8.270 nan 0.000 0.464 89 P HA -0.089 nan 4.420 nan 0.000 0.261 89 P C 0.100 177.389 177.300 -0.019 0.000 1.173 89 P CA 0.478 63.553 63.100 -0.042 0.000 0.760 89 P CB 0.500 32.156 31.700 -0.072 0.000 0.783 90 L N 2.131 123.357 121.223 0.005 0.000 2.249 90 L HA 0.045 4.384 4.340 -0.001 0.000 0.207 90 L C 1.435 178.316 176.870 0.019 0.000 1.090 90 L CA 1.137 55.983 54.840 0.010 0.000 0.802 90 L CB -0.185 41.887 42.059 0.021 0.000 0.947 90 L HN 0.533 nan 8.230 nan 0.000 0.453 91 E N -2.426 117.796 120.200 0.037 0.000 2.350 91 E HA 0.223 4.573 4.350 -0.001 0.000 0.243 91 E C -0.808 175.839 176.600 0.079 0.000 0.959 91 E CA -0.784 55.647 56.400 0.050 0.000 0.883 91 E CB 0.943 30.680 29.700 0.061 0.000 1.820 91 E HN -0.306 nan 8.360 nan 0.000 0.441 92 T N 0.148 114.762 114.554 0.100 0.000 2.913 92 T HA 0.258 4.607 4.350 -0.001 0.000 0.297 92 T C -0.648 174.235 174.700 0.305 0.000 1.029 92 T CA 0.056 62.257 62.100 0.168 0.000 1.104 92 T CB 0.602 69.522 68.868 0.086 0.000 0.964 92 T HN 0.388 nan 8.240 nan 0.000 0.532 93 T N 4.984 119.755 114.554 0.361 0.000 2.767 93 T HA 0.394 4.743 4.350 -0.001 0.000 0.284 93 T C -0.649 174.336 174.700 0.476 0.000 0.973 93 T CA -0.331 62.010 62.100 0.401 0.000 0.996 93 T CB 0.233 69.314 68.868 0.354 0.000 0.927 93 T HN 0.486 nan 8.240 nan 0.000 0.456 94 F N 4.559 124.637 119.950 0.214 0.000 2.427 94 F HA 0.401 4.927 4.527 -0.001 0.000 0.352 94 F C 0.687 176.467 175.800 -0.033 0.000 1.100 94 F CA -0.318 57.587 58.000 -0.157 0.000 1.191 94 F CB 0.496 39.389 39.000 -0.179 0.000 1.128 94 F HN 0.348 nan 8.300 nan 0.000 0.533 95 V N 4.450 123.906 119.914 -0.763 0.000 2.502 95 V HA 0.058 4.177 4.120 -0.001 0.000 0.234 95 V C 0.553 176.118 176.094 -0.882 0.000 1.072 95 V CA 1.157 63.151 62.300 -0.510 0.000 1.094 95 V CB 0.126 31.861 31.823 -0.146 0.000 0.761 95 V HN 0.992 nan 8.190 nan 0.000 0.489 96 C N -2.582 116.122 119.300 -0.993 0.000 3.320 96 C HA 0.748 5.208 4.460 -0.001 0.000 0.335 96 C C -0.398 174.466 174.990 -0.210 0.000 1.430 96 C CA -1.025 57.633 59.018 -0.601 0.000 1.271 96 C CB 0.920 28.599 27.740 -0.102 0.000 1.609 96 C HN 0.084 nan 8.230 nan 0.000 0.457 97 V N 1.788 121.824 119.914 0.204 0.000 2.715 97 V HA 0.479 4.598 4.120 -0.001 0.000 0.299 97 V C 0.927 177.176 176.094 0.258 0.000 1.054 97 V CA 0.924 63.403 62.300 0.299 0.000 1.077 97 V CB 1.257 33.229 31.823 0.248 0.000 0.972 97 V HN 1.325 nan 8.190 nan 0.000 0.484 98 A N 8.055 130.961 122.820 0.144 0.000 2.253 98 A HA 0.742 5.061 4.320 -0.001 0.000 0.316 98 A C -2.397 175.222 177.584 0.058 0.000 1.327 98 A CA -1.551 50.508 52.037 0.038 0.000 0.917 98 A CB 0.546 19.307 19.000 -0.399 0.000 1.162 98 A HN 0.635 nan 8.150 nan 0.000 0.535 99 P HA 0.329 nan 4.420 nan 0.000 0.290 99 P C 0.156 177.481 177.300 0.042 0.000 1.276 99 P CA -0.339 62.811 63.100 0.084 0.000 0.808 99 P CB 1.229 33.000 31.700 0.119 0.000 0.966 100 L N 1.153 122.389 121.223 0.021 0.000 2.554 100 L HA 0.165 4.505 4.340 -0.001 0.000 0.225 100 L C 1.236 178.110 176.870 0.007 0.000 1.104 100 L CA 0.480 55.320 54.840 -0.001 0.000 0.866 100 L CB -0.298 41.755 42.059 -0.010 0.000 1.047 100 L HN 0.471 nan 8.230 nan 0.000 0.468 101 T N -3.965 110.603 114.554 0.022 0.000 2.906 101 T HA 0.578 4.928 4.350 -0.001 0.000 0.295 101 T C 0.706 175.427 174.700 0.036 0.000 1.075 101 T CA -0.051 62.062 62.100 0.022 0.000 1.005 101 T CB 2.075 70.955 68.868 0.020 0.000 1.136 101 T HN 0.156 nan 8.240 nan 0.000 0.498 102 G N 2.226 111.046 108.800 0.033 0.000 2.221 102 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.265 102 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.265 102 G C 0.189 175.121 174.900 0.055 0.000 1.041 102 G CA 0.352 45.477 45.100 0.041 0.000 0.807 102 G HN 1.251 nan 8.290 nan 0.000 0.502 103 N N -0.171 118.563 118.700 0.056 0.000 2.204 103 N HA 0.233 4.973 4.740 -0.001 0.000 0.219 103 N C 0.866 176.421 175.510 0.076 0.000 1.151 103 N CA 0.419 53.515 53.050 0.078 0.000 0.867 103 N CB 0.025 38.564 38.487 0.088 0.000 1.043 103 N HN 0.597 nan 8.380 nan 0.000 0.516 104 S N -1.043 114.690 115.700 0.055 0.000 2.584 104 S HA 0.451 4.920 4.470 -0.001 0.000 0.270 104 S C 1.542 176.180 174.600 0.064 0.000 1.346 104 S CA 0.016 58.248 58.200 0.053 0.000 1.018 104 S CB 0.481 63.703 63.200 0.037 0.000 0.899 104 S HN 0.585 nan 8.310 nan 0.000 0.542 105 G N -0.433 108.408 108.800 0.068 0.000 2.205 105 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.269 105 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.269 105 G C 0.116 175.067 174.900 0.084 0.000 0.977 105 G CA 0.339 45.478 45.100 0.065 0.000 0.652 105 G HN 1.044 nan 8.290 nan 0.000 0.539 106 V N 1.647 121.638 119.914 0.128 0.000 2.607 106 V HA 0.667 4.787 4.120 -0.001 0.000 0.289 106 V C 0.973 177.243 176.094 0.294 0.000 1.053 106 V CA 0.421 62.823 62.300 0.171 0.000 0.996 106 V CB 1.351 33.307 31.823 0.223 0.000 0.995 106 V HN 0.720 nan 8.190 nan 0.000 0.476 107 T N -0.060 114.591 114.554 0.163 0.000 2.807 107 T HA 0.297 4.647 4.350 -0.001 0.000 0.277 107 T C 0.629 175.101 174.700 -0.380 0.000 1.006 107 T CA -0.515 61.654 62.100 0.114 0.000 1.006 107 T CB 1.445 70.340 68.868 0.045 0.000 1.274 107 T HN 0.729 nan 8.240 nan 0.000 0.569 108 W N 0.746 121.669 121.300 -0.627 0.000 2.409 108 W HA -0.078 4.582 4.660 0.000 0.000 0.299 108 W C 1.417 177.587 176.519 -0.583 0.000 1.203 108 W CA 1.386 58.155 57.345 -0.960 0.000 1.298 108 W CB -0.073 29.094 29.460 -0.488 0.000 1.127 108 W HN 0.804 nan 8.180 nan 0.000 0.528 109 E N -0.046 119.923 120.200 -0.386 0.000 2.058 109 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 109 E C 1.963 178.326 176.600 -0.396 0.000 0.997 109 E CA 2.825 58.992 56.400 -0.387 0.000 0.801 109 E CB -0.728 28.869 29.700 -0.172 0.000 0.746 109 E HN 0.191 nan 8.360 nan 0.000 0.450 110 T N -1.495 112.868 114.554 -0.318 0.000 3.273 110 T HA 0.211 4.560 4.350 -0.001 0.000 0.254 110 T C 0.378 174.858 174.700 -0.366 0.000 1.002 110 T CA -0.155 61.780 62.100 -0.275 0.000 0.913 110 T CB -0.224 68.544 68.868 -0.167 0.000 1.056 110 T HN 0.068 nan 8.240 nan 0.000 0.576 111 S N -0.136 115.250 115.700 -0.523 0.000 2.616 111 S HA 0.336 4.806 4.470 -0.001 0.000 0.277 111 S C 0.618 174.965 174.600 -0.422 0.000 1.234 111 S CA -0.649 57.237 58.200 -0.524 0.000 1.028 111 S CB 0.853 63.494 63.200 -0.932 0.000 0.988 111 S HN 0.487 nan 8.310 nan 0.000 0.522 112 H N 1.227 120.218 119.070 -0.133 0.000 2.470 112 H HA 0.049 4.604 4.556 -0.001 0.000 0.289 112 H C 1.733 177.004 175.328 -0.095 0.000 1.033 112 H CA 1.031 57.022 56.048 -0.096 0.000 1.331 112 H CB 0.047 29.789 29.762 -0.035 0.000 1.414 112 H HN 0.408 nan 8.280 nan 0.000 0.545 113 V N 0.873 120.754 119.914 -0.055 0.000 2.244 113 V HA -0.270 3.850 4.120 -0.001 0.000 0.244 113 V C 2.497 178.480 176.094 -0.185 0.000 1.042 113 V CA 2.065 64.314 62.300 -0.086 0.000 1.006 113 V CB -0.424 31.348 31.823 -0.085 0.000 0.641 113 V HN 0.376 nan 8.190 nan 0.000 0.446 114 R N -0.657 119.472 120.500 -0.619 0.000 2.091 114 R HA -0.262 4.077 4.340 -0.001 0.000 0.238 114 R C 2.350 178.394 176.300 -0.427 0.000 1.136 114 R CA 2.415 57.975 56.100 -0.899 0.000 0.959 114 R CB -0.537 28.599 30.300 -1.940 0.000 0.856 114 R HN 0.758 nan 8.270 nan 0.000 0.437 115 H N 0.600 119.432 119.070 -0.398 0.000 2.253 115 H HA -0.115 4.440 4.556 -0.001 0.000 0.296 115 H C 1.712 176.963 175.328 -0.129 0.000 1.067 115 H CA 2.640 58.555 56.048 -0.223 0.000 1.245 115 H CB -0.014 29.670 29.762 -0.130 0.000 1.364 115 H HN 0.140 nan 8.280 nan 0.000 0.494 116 K N -0.149 120.290 120.400 0.063 0.000 2.286 116 K HA -0.116 4.203 4.320 -0.001 0.000 0.203 116 K C 1.910 178.494 176.600 -0.026 0.000 1.045 116 K CA 1.398 57.698 56.287 0.022 0.000 0.935 116 K CB 0.036 32.575 32.500 0.064 0.000 0.737 116 K HN 0.383 nan 8.250 nan 0.000 0.460 117 L N 0.840 122.065 121.223 0.004 0.000 2.585 117 L HA 0.019 4.358 4.340 -0.001 0.000 0.226 117 L C 2.262 179.185 176.870 0.088 0.000 1.113 117 L CA 0.027 54.963 54.840 0.159 0.000 0.876 117 L CB -0.130 42.107 42.059 0.297 0.000 1.072 117 L HN 0.158 nan 8.230 nan 0.000 0.468 118 K N 2.006 122.350 120.400 -0.094 0.000 2.103 118 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 118 K C 0.653 177.157 176.600 -0.160 0.000 1.048 118 K CA 1.349 57.542 56.287 -0.156 0.000 0.930 118 K CB 0.115 32.477 32.500 -0.229 0.000 0.716 118 K HN 0.113 nan 8.250 nan 0.000 0.444 119 R N 0.355 120.782 120.500 -0.120 0.000 2.549 119 R HA 0.317 4.656 4.340 -0.001 0.000 0.291 119 R C -2.003 174.268 176.300 -0.047 0.000 1.164 119 R CA -0.406 55.638 56.100 -0.093 0.000 0.973 119 R CB 1.701 31.935 30.300 -0.111 0.000 1.210 119 R HN -0.041 nan 8.270 nan 0.000 0.422 120 V N 4.977 124.919 119.914 0.047 0.000 2.680 120 V HA 0.527 4.646 4.120 -0.001 0.000 0.309 120 V C -0.962 175.008 176.094 -0.206 0.000 1.052 120 V CA -0.972 61.246 62.300 -0.136 0.000 0.908 120 V CB 1.852 33.488 31.823 -0.312 0.000 1.001 120 V HN 0.649 nan 8.190 nan 0.000 0.431 121 L N 4.656 125.690 121.223 -0.314 0.000 2.283 121 L HA 0.561 4.900 4.340 -0.001 0.000 0.281 121 L C -1.032 175.672 176.870 -0.277 0.000 1.033 121 L CA -0.153 54.564 54.840 -0.205 0.000 0.848 121 L CB 0.481 42.427 42.059 -0.189 0.000 1.226 121 L HN 0.632 nan 8.230 nan 0.000 0.429 122 W N 6.291 127.603 121.300 0.020 0.000 2.311 122 W HA 0.452 5.112 4.660 -0.001 0.000 0.310 122 W C -0.029 176.482 176.519 -0.012 0.000 1.274 122 W CA -0.346 56.996 57.345 -0.007 0.000 1.215 122 W CB 0.558 29.996 29.460 -0.038 0.000 1.227 122 W HN 0.325 nan 8.180 nan 0.000 0.523 123 I N 6.369 127.050 120.570 0.186 0.000 2.460 123 I HA 0.194 4.363 4.170 -0.001 0.000 0.277 123 I C -2.170 174.023 176.117 0.127 0.000 1.057 123 I CA -2.131 59.235 61.300 0.109 0.000 1.179 123 I CB 0.696 38.720 38.000 0.039 0.000 1.329 123 I HN -0.006 nan 8.210 nan 0.000 0.478 124 P HA 0.140 nan 4.420 nan 0.000 0.268 124 P C -0.758 176.588 177.300 0.076 0.000 1.205 124 P CA 0.027 63.186 63.100 0.098 0.000 0.771 124 P CB 0.962 32.708 31.700 0.078 0.000 0.858 125 V N 1.967 121.925 119.914 0.074 0.000 2.851 125 V HA 0.196 4.315 4.120 -0.001 0.000 0.307 125 V C -0.099 176.031 176.094 0.060 0.000 1.129 125 V CA -0.864 61.476 62.300 0.067 0.000 0.932 125 V CB 2.003 33.875 31.823 0.081 0.000 1.024 125 V HN 0.442 nan 8.190 nan 0.000 0.426 126 E N 2.268 122.497 120.200 0.050 0.000 2.406 126 E HA 0.260 4.609 4.350 -0.001 0.000 0.258 126 E C 0.824 177.452 176.600 0.048 0.000 1.043 126 E CA 0.486 56.910 56.400 0.039 0.000 0.929 126 E CB 1.012 30.730 29.700 0.030 0.000 0.969 126 E HN 0.949 nan 8.360 nan 0.000 0.462 127 G N 3.199 112.026 108.800 0.045 0.000 3.324 127 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.251 127 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.251 127 G C 0.340 175.262 174.900 0.037 0.000 1.072 127 G CA -0.334 44.796 45.100 0.050 0.000 0.787 127 G HN 0.389 nan 8.290 nan 0.000 0.537 128 E N 1.513 121.729 120.200 0.026 0.000 2.383 128 E HA 0.099 4.448 4.350 -0.001 0.000 0.257 128 E C 1.739 178.348 176.600 0.015 0.000 1.079 128 E CA -0.252 56.159 56.400 0.017 0.000 0.934 128 E CB 0.161 29.867 29.700 0.010 0.000 0.978 128 E HN 0.138 nan 8.360 nan 0.000 0.462 129 R N 2.939 123.448 120.500 0.014 0.000 2.168 129 R HA -0.269 4.070 4.340 -0.001 0.000 0.242 129 R C 1.874 178.176 176.300 0.004 0.000 1.123 129 R CA 2.329 58.435 56.100 0.010 0.000 0.928 129 R CB -0.932 29.372 30.300 0.008 0.000 0.873 129 R HN 0.763 nan 8.270 nan 0.000 0.434 130 S N 0.333 116.034 115.700 0.002 0.000 2.462 130 S HA -0.120 4.349 4.470 -0.001 0.000 0.243 130 S C 1.197 175.796 174.600 -0.003 0.000 1.003 130 S CA 0.721 58.919 58.200 -0.002 0.000 0.970 130 S CB -0.580 62.619 63.200 -0.002 0.000 0.762 130 S HN 0.295 nan 8.310 nan 0.000 0.510 131 I N 3.106 123.677 120.570 0.001 0.000 2.436 131 I HA 0.256 4.425 4.170 -0.001 0.000 0.289 131 I C -2.436 173.680 176.117 -0.003 0.000 1.083 131 I CA -2.446 58.854 61.300 0.001 0.000 1.372 131 I CB 0.304 38.309 38.000 0.007 0.000 1.408 131 I HN -0.030 nan 8.210 nan 0.000 0.516 132 P HA -0.100 nan 4.420 nan 0.000 0.261 132 P C 0.693 177.982 177.300 -0.019 0.000 1.173 132 P CA -0.084 63.005 63.100 -0.019 0.000 0.760 132 P CB 0.565 32.253 31.700 -0.019 0.000 0.783 133 L N 5.335 126.535 121.223 -0.037 0.000 2.064 133 L HA -0.302 4.038 4.340 -0.001 0.000 0.216 133 L C 2.063 178.922 176.870 -0.018 0.000 1.077 133 L CA 2.664 57.481 54.840 -0.037 0.000 0.766 133 L CB -1.345 40.649 42.059 -0.108 0.000 0.890 133 L HN 0.443 nan 8.230 nan 0.000 0.435 134 A N -1.597 121.198 122.820 -0.042 0.000 2.067 134 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 134 A C 2.011 179.616 177.584 0.035 0.000 1.158 134 A CA 1.556 53.592 52.037 -0.001 0.000 0.661 134 A CB -0.466 18.522 19.000 -0.019 0.000 0.801 134 A HN 0.737 nan 8.150 nan 0.000 0.452 135 Q N -0.642 119.171 119.800 0.021 0.000 2.280 135 Q HA 0.137 4.477 4.340 -0.001 0.000 0.201 135 Q C -0.112 175.906 176.000 0.030 0.000 0.890 135 Q CA -0.201 55.617 55.803 0.025 0.000 0.947 135 Q CB 0.363 29.109 28.738 0.012 0.000 1.081 135 Q HN 0.495 nan 8.270 nan 0.000 0.502 136 R N 1.332 121.857 120.500 0.042 0.000 2.340 136 R HA 0.287 4.626 4.340 -0.001 0.000 0.300 136 R C -0.302 176.031 176.300 0.056 0.000 1.069 136 R CA -0.042 56.086 56.100 0.046 0.000 0.984 136 R CB 0.799 31.133 30.300 0.057 0.000 1.003 136 R HN 0.053 nan 8.270 nan 0.000 0.459 137 R N 1.286 121.810 120.500 0.040 0.000 2.573 137 R HA 0.367 4.706 4.340 -0.001 0.000 0.272 137 R C -0.483 175.840 176.300 0.038 0.000 1.009 137 R CA -0.886 55.236 56.100 0.036 0.000 1.059 137 R CB 1.129 31.436 30.300 0.011 0.000 1.112 137 R HN 0.228 nan 8.270 nan 0.000 0.517 138 V N 1.724 121.659 119.914 0.035 0.000 2.546 138 V HA 0.293 4.413 4.120 -0.001 0.000 0.284 138 V C 0.980 177.091 176.094 0.028 0.000 1.050 138 V CA -0.074 62.244 62.300 0.030 0.000 0.981 138 V CB 1.240 33.069 31.823 0.011 0.000 0.990 138 V HN 0.982 nan 8.190 nan 0.000 0.474 139 G N 2.492 111.315 108.800 0.037 0.000 2.829 139 G HA2 0.353 4.312 3.960 -0.001 0.000 0.173 139 G HA3 0.353 4.312 3.960 -0.001 0.000 0.173 139 G C 0.046 174.972 174.900 0.044 0.000 1.476 139 G CA -0.011 45.116 45.100 0.044 0.000 1.072 139 G HN 0.761 nan 8.290 nan 0.000 0.577 140 S N 1.609 117.346 115.700 0.061 0.000 2.429 140 S HA 0.553 5.023 4.470 -0.001 0.000 0.302 140 S C -2.286 172.346 174.600 0.053 0.000 1.115 140 S CA -1.396 56.832 58.200 0.046 0.000 1.095 140 S CB 1.395 64.626 63.200 0.051 0.000 0.987 140 S HN 0.359 nan 8.310 nan 0.000 0.474 141 P HA 0.313 nan 4.420 nan 0.000 0.272 141 P C -1.089 176.250 177.300 0.065 0.000 1.230 141 P CA -0.615 62.518 63.100 0.055 0.000 0.788 141 P CB 0.590 32.300 31.700 0.017 0.000 0.949 142 L N 2.108 123.414 121.223 0.138 0.000 2.580 142 L HA 0.380 4.720 4.340 -0.001 0.000 0.266 142 L C -1.304 175.726 176.870 0.267 0.000 0.955 142 L CA -0.607 54.339 54.840 0.176 0.000 0.886 142 L CB 1.239 43.420 42.059 0.202 0.000 1.263 142 L HN 0.221 nan 8.230 nan 0.000 0.406 143 L N 4.336 125.665 121.223 0.177 0.000 2.349 143 L HA 0.432 4.771 4.340 -0.001 0.000 0.275 143 L C -1.226 175.837 176.870 0.323 0.000 1.115 143 L CA -0.020 54.923 54.840 0.171 0.000 0.820 143 L CB 1.132 43.228 42.059 0.062 0.000 1.135 143 L HN 0.900 nan 8.230 nan 0.000 0.445 144 W N 4.206 125.582 121.300 0.126 0.000 3.217 144 W HA 0.515 5.175 4.660 -0.001 0.000 0.323 144 W C -1.476 175.127 176.519 0.140 0.000 1.216 144 W CA -0.363 57.094 57.345 0.188 0.000 1.194 144 W CB 1.861 31.566 29.460 0.407 0.000 1.397 144 W HN 0.278 nan 8.180 nan 0.000 0.537 145 S N 5.120 120.243 115.700 -0.962 0.000 2.547 145 S HA 0.539 5.008 4.470 -0.001 0.000 0.281 145 S C -2.665 171.094 174.600 -1.401 0.000 1.118 145 S CA -1.104 56.472 58.200 -1.040 0.000 0.947 145 S CB 2.237 65.170 63.200 -0.445 0.000 1.053 145 S HN 0.300 nan 8.310 nan 0.000 0.482 146 P HA 0.185 nan 4.420 nan 0.000 0.271 146 P C -0.702 176.497 177.300 -0.168 0.000 1.216 146 P CA -0.418 62.439 63.100 -0.405 0.000 0.776 146 P CB 0.157 31.888 31.700 0.051 0.000 0.881 147 N N 1.326 120.014 118.700 -0.021 0.000 2.327 147 N HA -0.000 4.739 4.740 -0.001 0.000 0.257 147 N C 0.867 176.411 175.510 0.057 0.000 1.281 147 N CA -0.178 52.876 53.050 0.007 0.000 0.942 147 N CB -0.191 38.325 38.487 0.048 0.000 1.199 147 N HN 0.367 nan 8.380 nan 0.000 0.532 148 E N -0.874 119.355 120.200 0.047 0.000 2.204 148 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 148 E C 0.781 177.428 176.600 0.078 0.000 0.990 148 E CA 1.188 57.622 56.400 0.057 0.000 0.821 148 E CB -0.062 29.660 29.700 0.037 0.000 0.750 148 E HN 0.633 nan 8.360 nan 0.000 0.477 149 E N 0.390 120.650 120.200 0.100 0.000 2.250 149 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 149 E C 1.549 178.258 176.600 0.181 0.000 0.986 149 E CA 0.537 57.005 56.400 0.113 0.000 0.849 149 E CB 0.156 29.926 29.700 0.117 0.000 0.797 149 E HN 0.212 nan 8.360 nan 0.000 0.482 150 E N 0.459 120.823 120.200 0.274 0.000 2.122 150 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 150 E C 1.364 178.175 176.600 0.352 0.000 0.977 150 E CA 1.033 57.730 56.400 0.494 0.000 0.820 150 E CB 0.097 30.126 29.700 0.548 0.000 0.770 150 E HN 0.198 nan 8.360 nan 0.000 0.462 151 D N 0.351 120.891 120.400 0.233 0.000 2.264 151 D HA -0.129 4.511 4.640 -0.001 0.000 0.208 151 D C 1.958 178.291 176.300 0.055 0.000 0.966 151 D CA 0.763 54.885 54.000 0.204 0.000 0.864 151 D CB 0.186 41.105 40.800 0.197 0.000 0.933 151 D HN -0.082 nan 8.370 nan 0.000 0.499 152 R N -0.699 119.809 120.500 0.013 0.000 2.093 152 R HA -0.044 4.295 4.340 -0.001 0.000 0.224 152 R C 1.988 178.184 176.300 -0.174 0.000 1.101 152 R CA 0.937 56.987 56.100 -0.082 0.000 0.979 152 R CB 0.018 30.296 30.300 -0.037 0.000 0.877 152 R HN 0.127 nan 8.270 nan 0.000 0.441 153 Q N 0.399 120.105 119.800 -0.156 0.000 2.245 153 Q HA -0.004 4.335 4.340 -0.001 0.000 0.201 153 Q C 1.719 177.523 176.000 -0.326 0.000 0.955 153 Q CA 1.185 56.801 55.803 -0.311 0.000 0.870 153 Q CB 0.063 28.453 28.738 -0.581 0.000 0.945 153 Q HN 0.337 nan 8.270 nan 0.000 0.461 154 L N -0.436 120.662 121.223 -0.208 0.000 2.072 154 L HA -0.040 4.300 4.340 -0.001 0.000 0.205 154 L C 2.605 179.076 176.870 -0.665 0.000 1.079 154 L CA 1.219 55.930 54.840 -0.215 0.000 0.752 154 L CB -0.358 41.740 42.059 0.065 0.000 0.906 154 L HN 0.191 nan 8.230 nan 0.000 0.436 155 R N 0.428 120.320 120.500 -1.013 0.000 2.096 155 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 155 R C 2.061 178.047 176.300 -0.524 0.000 1.127 155 R CA 1.481 56.757 56.100 -1.373 0.000 0.968 155 R CB -0.033 29.539 30.300 -1.214 0.000 0.861 155 R HN 0.397 nan 8.270 nan 0.000 0.440 156 E N 0.072 120.066 120.200 -0.343 0.000 2.077 156 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 156 E C 1.477 178.011 176.600 -0.111 0.000 0.989 156 E CA 1.506 57.798 56.400 -0.180 0.000 0.800 156 E CB 0.013 29.612 29.700 -0.168 0.000 0.746 156 E HN 0.412 nan 8.360 nan 0.000 0.452 157 D N -0.126 120.199 120.400 -0.125 0.000 2.097 157 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 157 D C 1.424 177.768 176.300 0.074 0.000 0.984 157 D CA 0.652 54.640 54.000 -0.020 0.000 0.826 157 D CB -0.528 40.266 40.800 -0.010 0.000 0.973 157 D HN 0.270 nan 8.370 nan 0.000 0.460 158 W N 1.857 123.073 121.300 -0.139 0.000 2.358 158 W HA -0.128 4.532 4.660 -0.001 0.000 0.303 158 W C 2.106 178.645 176.519 0.033 0.000 1.208 158 W CA 1.398 58.718 57.345 -0.041 0.000 1.274 158 W CB 0.026 29.413 29.460 -0.121 0.000 1.138 158 W HN -0.038 nan 8.180 nan 0.000 0.515 159 E N -0.170 120.172 120.200 0.235 0.000 2.072 159 E HA -0.272 4.077 4.350 -0.001 0.000 0.191 159 E C 2.032 178.603 176.600 -0.049 0.000 0.985 159 E CA 1.563 58.034 56.400 0.119 0.000 0.801 159 E CB -0.297 29.504 29.700 0.167 0.000 0.750 159 E HN 0.449 nan 8.360 nan 0.000 0.452 160 E N 0.928 121.113 120.200 -0.024 0.000 2.023 160 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 160 E C 2.106 178.662 176.600 -0.074 0.000 1.003 160 E CA 1.126 57.507 56.400 -0.032 0.000 0.809 160 E CB -0.148 29.554 29.700 0.004 0.000 0.755 160 E HN 0.174 nan 8.360 nan 0.000 0.449 161 L N 0.209 121.398 121.223 -0.058 0.000 2.079 161 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 161 L C 2.791 179.565 176.870 -0.159 0.000 1.081 161 L CA 0.931 55.721 54.840 -0.083 0.000 0.752 161 L CB -0.352 41.732 42.059 0.042 0.000 0.896 161 L HN 0.360 nan 8.230 nan 0.000 0.433 162 M N -1.048 118.389 119.600 -0.271 0.000 2.319 162 M HA -0.132 4.347 4.480 -0.001 0.000 0.265 162 M C 1.675 177.849 176.300 -0.210 0.000 1.068 162 M CA 1.255 56.351 55.300 -0.340 0.000 1.118 162 M CB -0.872 31.265 32.600 -0.772 0.000 1.395 162 M HN 0.190 nan 8.290 nan 0.000 0.435 163 D N 0.441 120.741 120.400 -0.166 0.000 2.097 163 D HA -0.106 4.533 4.640 -0.001 0.000 0.195 163 D C 2.071 178.315 176.300 -0.094 0.000 0.989 163 D CA 1.279 55.221 54.000 -0.098 0.000 0.827 163 D CB -0.149 40.611 40.800 -0.065 0.000 0.966 163 D HN 0.302 nan 8.370 nan 0.000 0.456 164 M N 0.040 119.570 119.600 -0.116 0.000 2.117 164 M HA -0.129 4.350 4.480 -0.001 0.000 0.262 164 M C 2.338 178.571 176.300 -0.111 0.000 1.065 164 M CA 1.019 56.243 55.300 -0.125 0.000 1.114 164 M CB -0.156 32.331 32.600 -0.189 0.000 1.361 164 M HN 0.015 nan 8.290 nan 0.000 0.408 165 I N -0.588 119.909 120.570 -0.122 0.000 2.091 165 I HA -0.311 3.859 4.170 -0.001 0.000 0.239 165 I C 2.476 178.551 176.117 -0.070 0.000 1.061 165 I CA 1.616 62.855 61.300 -0.102 0.000 1.317 165 I CB -0.391 37.541 38.000 -0.114 0.000 1.031 165 I HN 0.155 nan 8.210 nan 0.000 0.401 166 V N 1.316 121.191 119.914 -0.066 0.000 2.515 166 V HA -0.173 3.947 4.120 -0.001 0.000 0.250 166 V C 2.031 178.104 176.094 -0.034 0.000 1.058 166 V CA 1.441 63.716 62.300 -0.041 0.000 1.064 166 V CB -0.170 31.633 31.823 -0.035 0.000 0.675 166 V HN 0.333 nan 8.190 nan 0.000 0.461 167 L N 0.911 122.109 121.223 -0.043 0.000 2.622 167 L HA 0.250 4.589 4.340 -0.001 0.000 0.233 167 L C 1.667 178.517 176.870 -0.034 0.000 1.156 167 L CA 0.856 55.675 54.840 -0.034 0.000 0.866 167 L CB -0.891 41.145 42.059 -0.038 0.000 0.980 167 L HN 0.596 nan 8.230 nan 0.000 0.448 168 G N 0.851 109.629 108.800 -0.038 0.000 2.137 168 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.237 168 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.237 168 G C 0.390 175.265 174.900 -0.041 0.000 1.002 168 G CA 0.358 45.437 45.100 -0.034 0.000 0.702 168 G HN 0.637 nan 8.290 nan 0.000 0.515 169 Q N -0.706 119.059 119.800 -0.058 0.000 2.233 169 Q HA 0.528 4.868 4.340 -0.001 0.000 0.340 169 Q C 1.249 177.193 176.000 -0.092 0.000 0.899 169 Q CA 0.022 55.784 55.803 -0.068 0.000 1.139 169 Q CB 0.902 29.596 28.738 -0.073 0.000 1.273 169 Q HN 0.612 nan 8.270 nan 0.000 0.431 170 V N 0.977 120.843 119.914 -0.080 0.000 2.490 170 V HA -0.207 3.913 4.120 -0.001 0.000 0.250 170 V C 1.591 177.640 176.094 -0.075 0.000 1.061 170 V CA 1.887 64.134 62.300 -0.089 0.000 1.064 170 V CB 0.057 31.838 31.823 -0.071 0.000 0.670 170 V HN 0.419 nan 8.190 nan 0.000 0.461 171 E N -0.251 119.917 120.200 -0.053 0.000 2.481 171 E HA -0.086 4.264 4.350 -0.001 0.000 0.195 171 E C 2.040 178.622 176.600 -0.030 0.000 1.047 171 E CA 0.197 56.576 56.400 -0.034 0.000 0.867 171 E CB -0.018 29.669 29.700 -0.022 0.000 0.858 171 E HN 0.423 nan 8.360 nan 0.000 0.513 172 R N 0.470 120.938 120.500 -0.053 0.000 2.276 172 R HA 0.182 4.521 4.340 -0.001 0.000 0.196 172 R C 0.857 177.128 176.300 -0.048 0.000 0.961 172 R CA 0.062 56.139 56.100 -0.039 0.000 1.024 172 R CB 0.073 30.336 30.300 -0.061 0.000 0.940 172 R HN 0.069 nan 8.270 nan 0.000 0.480 173 I N 1.493 121.991 120.570 -0.121 0.000 2.556 173 I HA 0.049 4.219 4.170 -0.001 0.000 0.284 173 I C 0.464 176.639 176.117 0.098 0.000 1.114 173 I CA 0.298 61.523 61.300 -0.125 0.000 1.418 173 I CB 0.840 38.755 38.000 -0.141 0.000 1.394 173 I HN 0.201 nan 8.210 nan 0.000 0.552 174 T N 1.726 116.478 114.554 0.330 0.000 2.669 174 T HA 0.508 4.857 4.350 -0.001 0.000 0.283 174 T C 0.610 175.405 174.700 0.160 0.000 1.019 174 T CA -0.364 61.843 62.100 0.177 0.000 1.039 174 T CB 1.491 70.423 68.868 0.107 0.000 1.374 174 T HN 0.475 nan 8.240 nan 0.000 0.523 175 A N -0.358 122.498 122.820 0.060 0.000 2.239 175 A HA 0.136 4.455 4.320 -0.001 0.000 0.209 175 A C 2.009 179.596 177.584 0.004 0.000 1.171 175 A CA 0.559 52.620 52.037 0.041 0.000 0.768 175 A CB -0.723 18.288 19.000 0.018 0.000 0.790 175 A HN 0.532 nan 8.150 nan 0.000 0.478 176 R N 0.339 120.790 120.500 -0.081 0.000 2.275 176 R HA 0.075 4.414 4.340 -0.001 0.000 0.199 176 R C -0.121 176.007 176.300 -0.287 0.000 0.989 176 R CA 0.328 56.301 56.100 -0.211 0.000 1.016 176 R CB -0.243 29.870 30.300 -0.313 0.000 0.918 176 R HN 0.599 nan 8.270 nan 0.000 0.473 177 H N -0.095 118.978 119.070 0.005 0.000 2.594 177 H HA 0.493 5.049 4.556 -0.000 0.000 0.304 177 H C 0.289 175.626 175.328 0.015 0.000 1.068 177 H CA 0.063 56.112 56.048 0.002 0.000 1.308 177 H CB 0.971 30.731 29.762 -0.003 0.000 1.409 177 H HN 0.280 nan 8.280 nan 0.000 0.460 178 G N 3.068 111.917 108.800 0.082 0.000 3.355 178 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.686 178 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.686 178 G C 0.438 175.345 174.900 0.012 0.000 1.097 178 G CA -0.678 44.449 45.100 0.046 0.000 0.881 178 G HN 0.480 nan 8.290 nan 0.000 0.550 179 E N 0.774 120.932 120.200 -0.071 0.000 2.112 179 E HA 0.042 4.392 4.350 -0.001 0.000 0.190 179 E C 1.629 178.293 176.600 0.108 0.000 0.979 179 E CA 1.446 57.809 56.400 -0.063 0.000 0.814 179 E CB -0.005 29.545 29.700 -0.251 0.000 0.762 179 E HN 0.688 nan 8.360 nan 0.000 0.460 180 Y N -0.300 119.928 120.300 -0.120 0.000 2.439 180 Y HA 0.271 4.821 4.550 -0.001 0.000 0.281 180 Y C 1.371 177.178 175.900 -0.155 0.000 1.145 180 Y CA -0.476 57.440 58.100 -0.307 0.000 1.252 180 Y CB -0.643 37.408 38.460 -0.682 0.000 1.271 180 Y HN -0.131 nan 8.280 nan 0.000 0.516 181 L N 1.356 122.649 121.223 0.116 0.000 2.464 181 L HA 0.208 4.548 4.340 -0.001 0.000 0.264 181 L C -0.112 176.895 176.870 0.230 0.000 1.199 181 L CA 0.310 55.273 54.840 0.204 0.000 0.818 181 L CB 0.660 42.873 42.059 0.256 0.000 1.102 181 L HN 0.229 nan 8.230 nan 0.000 0.473 182 Q N 1.532 121.516 119.800 0.306 0.000 2.435 182 Q HA 0.507 4.846 4.340 -0.001 0.000 0.282 182 Q C -1.509 174.658 176.000 0.280 0.000 1.020 182 Q CA -0.664 55.291 55.803 0.252 0.000 0.820 182 Q CB 3.114 31.974 28.738 0.204 0.000 1.436 182 Q HN 0.474 nan 8.270 nan 0.000 0.395 183 I N 2.407 123.063 120.570 0.144 0.000 2.362 183 I HA 0.488 4.657 4.170 -0.001 0.000 0.289 183 I C -0.720 175.447 176.117 0.083 0.000 0.994 183 I CA -0.319 61.008 61.300 0.044 0.000 1.158 183 I CB 1.183 39.082 38.000 -0.168 0.000 1.315 183 I HN 0.422 nan 8.210 nan 0.000 0.451 184 R N 6.190 126.793 120.500 0.171 0.000 2.808 184 R HA 0.516 4.855 4.340 -0.001 0.000 0.272 184 R C -2.734 173.637 176.300 0.118 0.000 0.995 184 R CA -1.886 54.231 56.100 0.029 0.000 0.917 184 R CB 1.857 31.991 30.300 -0.276 0.000 1.217 184 R HN 0.234 nan 8.270 nan 0.000 0.471 185 P HA 0.000 nan 4.420 nan 0.000 0.269 185 P C -0.762 176.613 177.300 0.126 0.000 1.209 185 P CA -0.082 63.058 63.100 0.067 0.000 0.776 185 P CB 0.506 32.218 31.700 0.019 0.000 0.876 186 K N 1.782 122.265 120.400 0.139 0.000 2.715 186 K HA 0.444 4.763 4.320 -0.001 0.000 0.248 186 K C -0.037 176.595 176.600 0.053 0.000 1.276 186 K CA 0.086 56.453 56.287 0.134 0.000 1.209 186 K CB -0.660 31.879 32.500 0.064 0.000 1.509 186 K HN 0.541 nan 8.250 nan 0.000 0.261 192 A N 2.269 125.093 122.820 0.006 0.000 2.304 192 A HA 0.738 5.057 4.320 -0.001 0.000 0.271 192 A C -0.549 177.040 177.584 0.008 0.000 1.091 192 A CA -0.319 51.723 52.037 0.008 0.000 0.812 192 A CB 0.325 19.330 19.000 0.009 0.000 1.056 192 A HN 0.298 nan 8.150 nan 0.000 0.489 193 L N 0.421 121.650 121.223 0.009 0.000 2.455 193 L HA 0.556 4.895 4.340 -0.001 0.000 0.264 193 L C -0.079 176.797 176.870 0.010 0.000 0.968 193 L CA -0.426 54.419 54.840 0.008 0.000 0.827 193 L CB 2.597 44.659 42.059 0.005 0.000 1.317 193 L HN 0.790 nan 8.230 nan 0.000 0.407 194 T N 0.739 115.299 114.554 0.010 0.000 2.908 194 T HA 0.293 4.643 4.350 -0.001 0.000 0.290 194 T C -0.720 173.985 174.700 0.008 0.000 1.034 194 T CA -0.465 61.642 62.100 0.012 0.000 1.010 194 T CB 1.784 70.663 68.868 0.017 0.000 1.068 194 T HN 0.664 nan 8.240 nan 0.000 0.481 195 E N 1.649 121.854 120.200 0.009 0.000 2.354 195 E HA 0.557 4.907 4.350 -0.001 0.000 0.269 195 E C -0.593 176.009 176.600 0.004 0.000 1.036 195 E CA -0.447 55.957 56.400 0.006 0.000 0.876 195 E CB 0.771 30.476 29.700 0.008 0.000 1.009 195 E HN 0.773 nan 8.360 nan 0.000 0.416 196 A N 4.246 127.065 122.820 -0.001 0.000 2.534 196 A HA 0.552 4.871 4.320 -0.001 0.000 0.300 196 A C -1.527 176.052 177.584 -0.007 0.000 1.223 196 A CA -0.766 51.268 52.037 -0.006 0.000 0.666 196 A CB 1.042 20.034 19.000 -0.013 0.000 1.316 196 A HN 0.507 nan 8.150 nan 0.000 0.468 197 I N 1.071 121.633 120.570 -0.012 0.000 2.441 197 I HA 0.521 4.690 4.170 -0.001 0.000 0.295 197 I C 0.944 177.051 176.117 -0.016 0.000 0.994 197 I CA -0.068 61.225 61.300 -0.012 0.000 1.144 197 I CB 0.803 38.795 38.000 -0.012 0.000 1.314 197 I HN 0.845 nan 8.210 nan 0.000 0.445 198 G N 3.297 112.089 108.800 -0.013 0.000 2.537 198 G HA2 0.472 4.432 3.960 -0.001 0.000 0.297 198 G HA3 0.472 4.432 3.960 -0.001 0.000 0.297 198 G C 0.836 175.727 174.900 -0.015 0.000 1.310 198 G CA 0.073 45.164 45.100 -0.015 0.000 1.027 198 G HN 0.683 nan 8.290 nan 0.000 0.505 199 A N -0.718 122.093 122.820 -0.015 0.000 2.076 199 A HA -0.048 4.271 4.320 -0.001 0.000 0.220 199 A C 2.217 179.794 177.584 -0.011 0.000 1.160 199 A CA 1.293 53.322 52.037 -0.014 0.000 0.653 199 A CB -0.199 18.793 19.000 -0.012 0.000 0.801 199 A HN 0.582 nan 8.150 nan 0.000 0.455 200 R N -2.191 118.304 120.500 -0.008 0.000 2.334 200 R HA 0.287 4.627 4.340 -0.001 0.000 0.212 200 R C 1.266 177.563 176.300 -0.006 0.000 0.897 200 R CA 0.546 56.642 56.100 -0.006 0.000 1.056 200 R CB 0.239 30.537 30.300 -0.005 0.000 1.046 200 R HN 0.630 nan 8.270 nan 0.000 0.513 201 G N 1.833 110.629 108.800 -0.007 0.000 2.176 201 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.232 201 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.232 201 G C 0.210 175.108 174.900 -0.005 0.000 0.986 201 G CA 0.252 45.348 45.100 -0.006 0.000 0.643 201 G HN 0.410 nan 8.290 nan 0.000 0.522 202 E N 1.107 121.304 120.200 -0.005 0.000 2.435 202 E HA 0.238 4.588 4.350 -0.001 0.000 0.254 202 E C 0.326 176.924 176.600 -0.004 0.000 1.289 202 E CA -0.272 56.126 56.400 -0.003 0.000 0.983 202 E CB 0.532 30.230 29.700 -0.003 0.000 1.010 202 E HN 0.501 nan 8.360 nan 0.000 0.509 203 R N 0.809 121.308 120.500 -0.002 0.000 2.349 203 R HA 0.442 4.781 4.340 -0.001 0.000 0.299 203 R C -0.061 176.237 176.300 -0.003 0.000 1.027 203 R CA -0.437 55.662 56.100 -0.002 0.000 0.958 203 R CB 0.223 30.523 30.300 0.000 0.000 1.047 203 R HN 0.657 nan 8.270 nan 0.000 0.468 204 I N 1.474 122.041 120.570 -0.004 0.000 2.828 204 I HA 0.450 4.619 4.170 -0.001 0.000 0.302 204 I C -1.440 174.676 176.117 -0.003 0.000 1.101 204 I CA -1.235 60.062 61.300 -0.004 0.000 1.031 204 I CB 2.184 40.179 38.000 -0.008 0.000 1.231 204 I HN 0.449 nan 8.210 nan 0.000 0.427 205 L N 3.705 124.927 121.223 -0.002 0.000 2.317 205 L HA 0.676 5.015 4.340 -0.001 0.000 0.281 205 L C -0.056 176.813 176.870 -0.002 0.000 1.024 205 L CA -0.323 54.517 54.840 -0.000 0.000 0.810 205 L CB 1.871 43.931 42.059 0.001 0.000 1.240 205 L HN 0.834 nan 8.230 nan 0.000 0.427 206 T N 2.449 117.002 114.554 -0.001 0.000 2.762 206 T HA 0.474 4.823 4.350 -0.001 0.000 0.301 206 T C -0.901 173.800 174.700 0.002 0.000 1.299 206 T CA -0.622 61.477 62.100 -0.002 0.000 1.005 206 T CB 1.164 70.027 68.868 -0.008 0.000 1.377 206 T HN 0.305 nan 8.240 nan 0.000 0.504 207 L N 3.069 124.294 121.223 0.002 0.000 2.410 207 L HA 0.312 4.652 4.340 -0.001 0.000 0.273 207 L C -2.033 174.845 176.870 0.014 0.000 1.152 207 L CA -1.644 53.201 54.840 0.008 0.000 0.855 207 L CB 0.431 42.495 42.059 0.008 0.000 1.129 207 L HN 0.531 nan 8.230 nan 0.000 0.463 208 P HA 0.121 nan 4.420 nan 0.000 0.269 208 P C -0.659 176.671 177.300 0.049 0.000 1.209 208 P CA 0.001 63.120 63.100 0.032 0.000 0.776 208 P CB 0.591 32.313 31.700 0.037 0.000 0.876 209 R N 1.256 121.785 120.500 0.049 0.000 2.902 209 R HA 0.862 5.202 4.340 -0.001 0.000 0.258 209 R C 0.053 176.426 176.300 0.122 0.000 1.071 209 R CA -0.870 55.270 56.100 0.068 0.000 1.024 209 R CB 1.678 31.963 30.300 -0.023 0.000 1.184 209 R HN 0.635 nan 8.270 nan 0.000 0.492 210 G N 0.360 109.278 108.800 0.197 0.000 2.696 210 G HA2 0.552 4.512 3.960 -0.001 0.000 0.295 210 G HA3 0.552 4.512 3.960 -0.001 0.000 0.295 210 G C -1.543 173.398 174.900 0.068 0.000 1.398 210 G CA -0.566 44.670 45.100 0.228 0.000 0.920 210 G HN 0.199 nan 8.290 nan 0.000 0.492 211 F N 0.768 120.711 119.950 -0.012 0.000 2.427 211 F HA 0.582 5.109 4.527 -0.001 0.000 0.352 211 F C -0.083 175.643 175.800 -0.124 0.000 1.100 211 F CA 0.193 58.212 58.000 0.032 0.000 1.191 211 F CB 1.019 40.044 39.000 0.042 0.000 1.128 211 F HN 0.289 nan 8.300 nan 0.000 0.533 212 Y N 2.549 123.032 120.300 0.306 0.000 2.570 212 Y HA 0.627 5.177 4.550 -0.001 0.000 0.345 212 Y C -0.633 175.408 175.900 0.235 0.000 1.014 212 Y CA -1.144 57.110 58.100 0.257 0.000 1.063 212 Y CB 1.608 40.212 38.460 0.240 0.000 1.272 212 Y HN 0.232 nan 8.280 nan 0.000 0.477 213 L N 2.273 123.732 121.223 0.394 0.000 2.307 213 L HA 0.460 4.799 4.340 -0.001 0.000 0.284 213 L C -0.360 176.670 176.870 0.268 0.000 1.023 213 L CA -0.998 54.019 54.840 0.294 0.000 0.810 213 L CB 1.510 43.759 42.059 0.318 0.000 1.231 213 L HN 0.534 nan 8.230 nan 0.000 0.423 214 K N 1.655 122.185 120.400 0.218 0.000 2.455 214 K HA -0.071 4.248 4.320 -0.001 0.000 0.269 214 K C 0.880 177.573 176.600 0.154 0.000 0.972 214 K CA 0.232 56.625 56.287 0.177 0.000 0.938 214 K CB 0.718 33.319 32.500 0.167 0.000 0.931 214 K HN 0.414 nan 8.250 nan 0.000 0.507 215 K N 1.752 122.210 120.400 0.095 0.000 2.026 215 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 215 K C 1.491 178.096 176.600 0.009 0.000 1.048 215 K CA 1.926 58.238 56.287 0.042 0.000 0.929 215 K CB -0.050 32.465 32.500 0.025 0.000 0.713 215 K HN 0.650 nan 8.250 nan 0.000 0.439 216 N N 0.324 119.047 118.700 0.037 0.000 2.364 216 N HA -0.206 4.533 4.740 -0.001 0.000 0.183 216 N C 1.545 177.054 175.510 -0.001 0.000 1.022 216 N CA 1.134 54.193 53.050 0.014 0.000 0.883 216 N CB -0.598 37.917 38.487 0.047 0.000 0.965 216 N HN 0.219 nan 8.380 nan 0.000 0.438 217 F N 2.075 121.951 119.950 -0.123 0.000 2.149 217 F HA 0.016 4.542 4.527 -0.001 0.000 0.294 217 F C 2.417 178.016 175.800 -0.336 0.000 1.095 217 F CA 1.864 59.725 58.000 -0.232 0.000 1.276 217 F CB -0.810 38.056 39.000 -0.224 0.000 1.023 217 F HN 0.190 nan 8.300 nan 0.000 0.480 218 T N -2.844 111.489 114.554 -0.369 0.000 2.951 218 T HA -0.081 4.269 4.350 -0.001 0.000 0.268 218 T C 2.142 176.524 174.700 -0.530 0.000 1.073 218 T CA 1.331 63.044 62.100 -0.645 0.000 1.134 218 T CB -0.659 67.924 68.868 -0.475 0.000 0.884 218 T HN 0.187 nan 8.240 nan 0.000 0.479 219 S N 1.657 117.161 115.700 -0.326 0.000 2.355 219 S HA 0.184 4.653 4.470 -0.001 0.000 0.222 219 S C 2.616 177.060 174.600 -0.260 0.000 1.031 219 S CA 0.898 58.954 58.200 -0.241 0.000 0.993 219 S CB -0.743 62.371 63.200 -0.144 0.000 0.859 219 S HN 0.757 nan 8.310 nan 0.000 0.453 220 A N 1.800 124.447 122.820 -0.289 0.000 1.930 220 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 220 A C 2.157 179.561 177.584 -0.301 0.000 1.175 220 A CA 1.548 53.435 52.037 -0.251 0.000 0.627 220 A CB -0.723 18.143 19.000 -0.224 0.000 0.815 220 A HN 0.536 nan 8.150 nan 0.000 0.443 221 L N -1.902 119.020 121.223 -0.501 0.000 2.201 221 L HA 0.050 4.390 4.340 -0.001 0.000 0.212 221 L C 1.925 178.604 176.870 -0.319 0.000 1.105 221 L CA 1.539 56.090 54.840 -0.483 0.000 0.775 221 L CB -0.639 40.880 42.059 -0.899 0.000 0.913 221 L HN 0.241 nan 8.230 nan 0.000 0.440 222 L N -0.114 120.914 121.223 -0.326 0.000 2.270 222 L HA 0.118 4.457 4.340 -0.001 0.000 0.210 222 L C 2.658 179.525 176.870 -0.005 0.000 1.104 222 L CA 0.766 55.514 54.840 -0.152 0.000 0.804 222 L CB -0.523 41.428 42.059 -0.180 0.000 0.937 222 L HN 0.451 nan 8.230 nan 0.000 0.450 223 A N -0.509 122.266 122.820 -0.075 0.000 2.132 223 A HA -0.057 4.263 4.320 -0.001 0.000 0.213 223 A C 2.212 179.779 177.584 -0.029 0.000 1.154 223 A CA 0.230 52.244 52.037 -0.038 0.000 0.753 223 A CB -0.210 18.724 19.000 -0.111 0.000 0.826 223 A HN 0.204 nan 8.150 nan 0.000 0.469 224 R N 0.224 120.702 120.500 -0.037 0.000 2.143 224 R HA -0.243 4.096 4.340 -0.001 0.000 0.239 224 R C 2.217 178.512 176.300 -0.008 0.000 1.126 224 R CA 2.162 58.257 56.100 -0.007 0.000 0.927 224 R CB -0.735 29.582 30.300 0.027 0.000 0.860 224 R HN 0.903 nan 8.270 nan 0.000 0.433 225 H N -1.072 118.003 119.070 0.009 0.000 2.539 225 H HA -0.148 4.408 4.556 -0.001 0.000 0.292 225 H C 1.588 176.854 175.328 -0.103 0.000 1.069 225 H CA 1.251 57.257 56.048 -0.071 0.000 1.244 225 H CB -0.365 29.305 29.762 -0.155 0.000 1.365 225 H HN 0.245 nan 8.280 nan 0.000 0.575 226 F N 1.432 121.118 119.950 -0.440 0.000 2.234 226 F HA 0.153 4.679 4.527 -0.001 0.000 0.296 226 F C 1.486 177.219 175.800 -0.113 0.000 1.089 226 F CA 0.130 57.969 58.000 -0.267 0.000 1.343 226 F CB 0.062 38.873 39.000 -0.315 0.000 1.040 226 F HN -0.009 nan 8.300 nan 0.000 0.498 227 L N 1.941 123.217 121.223 0.087 0.000 2.426 227 L HA 0.171 4.510 4.340 -0.001 0.000 0.271 227 L C 0.573 177.466 176.870 0.037 0.000 1.169 227 L CA -0.185 54.685 54.840 0.049 0.000 0.836 227 L CB 0.355 42.428 42.059 0.023 0.000 1.112 227 L HN 0.135 nan 8.230 nan 0.000 0.465 228 I N -0.949 119.640 120.570 0.032 0.000 4.630 228 I HA 0.611 4.780 4.170 -0.001 0.000 0.188 228 I C -0.390 175.738 176.117 0.018 0.000 0.920 228 I CA -0.695 60.619 61.300 0.025 0.000 1.706 228 I CB 1.477 39.492 38.000 0.026 0.000 1.234 228 I HN 0.518 nan 8.210 nan 0.000 0.390 229 Q N 0.000 119.809 119.800 0.015 0.000 2.315 229 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 229 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 229 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481