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 2p6t_1_H DATA FIRST_RESID 5 DATA SEQUENCE TLDKTDIKIL QVLQENGRLT NVELSERVAL SPSPCLRRLK QLEDAGIVRQ DATA SEQUENCE YAALLSPESV NLGLQAFIRV SIRKAKDARE DFAASVRKWP EVLSCFALTG DATA SEQUENCE ETDYLLQAFF TDXNAFSHFV LDTLLSHHGV QDAQSSFVLK EIKHTTSLPL DATA SEQUENCE NHLL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.700 174.700 0.000 0.000 1.109 5 T CA 0.000 62.102 62.100 0.004 0.000 1.349 5 T CB 0.000 68.871 68.868 0.004 0.000 0.612 6 L N 3.619 124.840 121.223 -0.003 0.000 2.305 6 L HA 0.561 4.901 4.340 -0.000 0.000 0.281 6 L C 0.334 177.196 176.870 -0.012 0.000 1.085 6 L CA 0.118 54.953 54.840 -0.009 0.000 0.813 6 L CB 0.514 42.563 42.059 -0.016 0.000 1.157 6 L HN 0.976 nan 8.230 nan 0.000 0.436 7 D N 1.870 122.264 120.400 -0.011 0.000 2.326 7 D HA 0.243 4.883 4.640 -0.000 0.000 0.251 7 D C 0.677 176.967 176.300 -0.016 0.000 1.023 7 D CA -0.758 53.235 54.000 -0.011 0.000 0.966 7 D CB 1.093 41.889 40.800 -0.007 0.000 1.156 7 D HN 0.290 nan 8.370 nan 0.000 0.494 8 K N -0.543 119.848 120.400 -0.016 0.000 2.144 8 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 8 K C 1.703 178.294 176.600 -0.016 0.000 1.047 8 K CA 2.150 58.426 56.287 -0.018 0.000 0.927 8 K CB -0.439 32.053 32.500 -0.014 0.000 0.716 8 K HN 0.516 nan 8.250 nan 0.000 0.454 9 T N 1.094 115.641 114.554 -0.011 0.000 2.812 9 T HA -0.107 4.242 4.350 -0.000 0.000 0.264 9 T C 1.359 176.055 174.700 -0.007 0.000 1.042 9 T CA 1.232 63.327 62.100 -0.007 0.000 1.140 9 T CB -0.234 68.632 68.868 -0.004 0.000 0.870 9 T HN 0.185 nan 8.240 nan 0.000 0.445 10 D N 1.207 121.602 120.400 -0.008 0.000 2.123 10 D HA -0.078 4.562 4.640 -0.000 0.000 0.196 10 D C 2.095 178.387 176.300 -0.014 0.000 0.992 10 D CA 0.806 54.801 54.000 -0.007 0.000 0.833 10 D CB -0.167 40.628 40.800 -0.008 0.000 0.954 10 D HN 0.224 nan 8.370 nan 0.000 0.455 11 I N 0.998 121.554 120.570 -0.024 0.000 2.226 11 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 11 I C 2.297 178.398 176.117 -0.026 0.000 1.100 11 I CA 1.019 62.297 61.300 -0.037 0.000 1.374 11 I CB -0.936 37.032 38.000 -0.053 0.000 1.057 11 I HN -0.066 nan 8.210 nan 0.000 0.413 12 K N 1.340 121.729 120.400 -0.018 0.000 2.148 12 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 12 K C 1.982 178.581 176.600 -0.003 0.000 1.050 12 K CA 1.067 57.348 56.287 -0.010 0.000 0.942 12 K CB -0.346 32.150 32.500 -0.007 0.000 0.724 12 K HN 0.266 nan 8.250 nan 0.000 0.446 13 I N 0.196 120.766 120.570 0.001 0.000 2.099 13 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 13 I C 2.071 178.196 176.117 0.015 0.000 1.066 13 I CA 1.314 62.621 61.300 0.011 0.000 1.324 13 I CB -0.306 37.703 38.000 0.015 0.000 1.037 13 I HN 0.099 nan 8.210 nan 0.000 0.401 14 L N -0.009 121.217 121.223 0.004 0.000 2.083 14 L HA -0.258 4.082 4.340 -0.000 0.000 0.209 14 L C 2.681 179.551 176.870 -0.000 0.000 1.083 14 L CA 1.478 56.317 54.840 -0.001 0.000 0.752 14 L CB -0.563 41.487 42.059 -0.015 0.000 0.899 14 L HN 0.321 nan 8.230 nan 0.000 0.433 15 Q N -0.808 118.989 119.800 -0.005 0.000 2.050 15 Q HA -0.175 4.164 4.340 -0.000 0.000 0.202 15 Q C 2.351 178.354 176.000 0.006 0.000 0.980 15 Q CA 1.559 57.359 55.803 -0.004 0.000 0.840 15 Q CB -0.188 28.544 28.738 -0.009 0.000 0.898 15 Q HN 0.340 nan 8.270 nan 0.000 0.424 16 V N 1.051 120.971 119.914 0.010 0.000 2.295 16 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 16 V C 2.149 178.261 176.094 0.030 0.000 1.049 16 V CA 1.613 63.923 62.300 0.016 0.000 1.024 16 V CB -0.501 31.331 31.823 0.016 0.000 0.648 16 V HN 0.346 nan 8.190 nan 0.000 0.447 17 L N -0.771 120.477 121.223 0.043 0.000 2.156 17 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 17 L C 2.643 179.554 176.870 0.069 0.000 1.095 17 L CA 1.312 56.200 54.840 0.080 0.000 0.770 17 L CB -0.568 41.565 42.059 0.123 0.000 0.914 17 L HN 0.349 nan 8.230 nan 0.000 0.439 18 Q N -0.314 119.504 119.800 0.030 0.000 2.181 18 Q HA -0.249 4.091 4.340 -0.000 0.000 0.205 18 Q C 1.957 177.967 176.000 0.016 0.000 0.980 18 Q CA 1.440 57.251 55.803 0.012 0.000 0.862 18 Q CB 0.112 28.849 28.738 -0.002 0.000 0.905 18 Q HN 0.349 nan 8.270 nan 0.000 0.429 19 E N -0.086 120.125 120.200 0.018 0.000 2.140 19 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 19 E C 0.067 176.678 176.600 0.020 0.000 0.973 19 E CA 0.428 56.836 56.400 0.013 0.000 0.829 19 E CB 0.440 30.145 29.700 0.008 0.000 0.781 19 E HN 0.012 nan 8.360 nan 0.000 0.466 20 N N -0.405 118.314 118.700 0.031 0.000 2.716 20 N HA 0.176 4.916 4.740 -0.000 0.000 0.253 20 N C 0.139 175.685 175.510 0.059 0.000 1.170 20 N CA 0.040 53.109 53.050 0.033 0.000 0.807 20 N CB 1.167 39.666 38.487 0.019 0.000 1.183 20 N HN 0.093 nan 8.380 nan 0.000 0.524 21 G N 1.007 109.861 108.800 0.091 0.000 2.776 21 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.209 21 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.209 21 G C 1.148 176.081 174.900 0.056 0.000 1.145 21 G CA 0.199 45.408 45.100 0.182 0.000 0.791 21 G HN 0.481 nan 8.290 nan 0.000 0.530 22 R N -0.453 120.051 120.500 0.007 0.000 2.432 22 R HA 0.283 4.623 4.340 -0.000 0.000 0.260 22 R C 0.354 176.629 176.300 -0.042 0.000 0.935 22 R CA -0.513 55.560 56.100 -0.046 0.000 1.080 22 R CB -0.052 30.231 30.300 -0.028 0.000 1.155 22 R HN 0.127 nan 8.270 nan 0.000 0.531 23 L N 2.764 123.975 121.223 -0.020 0.000 2.485 23 L HA 0.062 4.402 4.340 -0.000 0.000 0.275 23 L C 0.144 176.997 176.870 -0.028 0.000 1.207 23 L CA 1.075 55.906 54.840 -0.014 0.000 0.855 23 L CB 1.074 43.136 42.059 0.005 0.000 1.114 23 L HN 0.311 nan 8.230 nan 0.000 0.485 24 T N 0.984 115.524 114.554 -0.023 0.000 2.910 24 T HA 0.070 4.420 4.350 -0.000 0.000 0.293 24 T C 1.153 175.842 174.700 -0.018 0.000 1.015 24 T CA -0.365 61.719 62.100 -0.026 0.000 1.094 24 T CB 0.581 69.436 68.868 -0.021 0.000 0.968 24 T HN 0.619 nan 8.240 nan 0.000 0.521 25 N N 1.274 119.962 118.700 -0.020 0.000 2.247 25 N HA -0.143 4.597 4.740 -0.000 0.000 0.189 25 N C 1.448 176.953 175.510 -0.007 0.000 1.009 25 N CA 1.409 54.451 53.050 -0.012 0.000 0.872 25 N CB -0.428 38.051 38.487 -0.013 0.000 0.980 25 N HN 0.543 nan 8.380 nan 0.000 0.436 26 V N 0.322 120.231 119.914 -0.009 0.000 2.255 26 V HA -0.126 3.994 4.120 -0.000 0.000 0.243 26 V C 2.032 178.123 176.094 -0.004 0.000 1.038 26 V CA 1.630 63.926 62.300 -0.006 0.000 1.008 26 V CB -0.542 31.276 31.823 -0.007 0.000 0.645 26 V HN 0.345 nan 8.190 nan 0.000 0.449 27 E N -0.273 119.924 120.200 -0.005 0.000 2.153 27 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 27 E C 2.087 178.687 176.600 -0.000 0.000 0.988 27 E CA 1.151 57.550 56.400 -0.003 0.000 0.811 27 E CB -0.159 29.539 29.700 -0.003 0.000 0.746 27 E HN 0.340 nan 8.360 nan 0.000 0.466 28 L N 0.613 121.837 121.223 0.001 0.000 2.056 28 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 28 L C 2.391 179.263 176.870 0.004 0.000 1.078 28 L CA 1.711 56.553 54.840 0.005 0.000 0.749 28 L CB -0.657 41.406 42.059 0.008 0.000 0.901 28 L HN -0.025 nan 8.230 nan 0.000 0.433 29 S N -1.155 114.546 115.700 0.001 0.000 2.400 29 S HA -0.230 4.240 4.470 -0.000 0.000 0.232 29 S C 1.928 176.528 174.600 0.001 0.000 1.025 29 S CA 1.687 59.888 58.200 0.001 0.000 0.993 29 S CB -0.238 62.961 63.200 -0.001 0.000 0.808 29 S HN 0.607 nan 8.310 nan 0.000 0.478 30 E N 0.269 120.469 120.200 0.000 0.000 2.008 30 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 30 E C 2.522 179.123 176.600 0.001 0.000 0.986 30 E CA 0.605 57.005 56.400 0.000 0.000 0.807 30 E CB -0.141 29.559 29.700 -0.000 0.000 0.766 30 E HN 0.419 nan 8.360 nan 0.000 0.450 31 R N 0.419 120.920 120.500 0.002 0.000 2.200 31 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 31 R C 2.120 178.421 176.300 0.002 0.000 1.127 31 R CA 1.298 57.399 56.100 0.002 0.000 0.989 31 R CB -0.069 30.233 30.300 0.004 0.000 0.869 31 R HN 0.207 nan 8.270 nan 0.000 0.459 32 V N -3.626 116.290 119.914 0.002 0.000 3.483 32 V HA 0.473 4.593 4.120 -0.000 0.000 0.301 32 V C 0.396 176.490 176.094 0.000 0.000 1.389 32 V CA 0.137 62.438 62.300 0.001 0.000 1.101 32 V CB 0.165 31.990 31.823 0.003 0.000 0.971 32 V HN 0.151 nan 8.190 nan 0.000 0.434 33 A N 0.149 122.969 122.820 0.000 0.000 2.183 33 A HA -0.098 4.222 4.320 -0.000 0.000 0.278 33 A C -0.380 177.204 177.584 0.000 0.000 1.404 33 A CA 1.566 53.603 52.037 -0.000 0.000 0.737 33 A CB -1.931 17.068 19.000 -0.001 0.000 1.172 33 A HN 0.853 nan 8.150 nan 0.000 0.338 34 L N -0.406 120.817 121.223 0.000 0.000 2.669 34 L HA 0.679 5.019 4.340 -0.000 0.000 0.255 34 L C 0.371 177.241 176.870 0.000 0.000 1.123 34 L CA -0.700 54.140 54.840 0.001 0.000 0.941 34 L CB 2.103 44.163 42.059 0.002 0.000 1.552 34 L HN 0.406 nan 8.230 nan 0.000 0.394 35 S N 0.361 116.061 115.700 0.000 0.000 2.565 35 S HA 0.331 4.801 4.470 -0.000 0.000 0.290 35 S C -2.066 172.534 174.600 0.000 0.000 1.150 35 S CA -1.067 57.133 58.200 0.000 0.000 1.058 35 S CB 1.843 65.043 63.200 -0.000 0.000 1.032 35 S HN 0.360 nan 8.310 nan 0.000 0.510 36 P HA -0.048 nan 4.420 nan 0.000 0.219 36 P C 1.123 178.423 177.300 -0.000 0.000 1.146 36 P CA 0.937 64.037 63.100 -0.001 0.000 0.808 36 P CB 0.183 31.881 31.700 -0.003 0.000 0.779 37 S N -0.015 115.685 115.700 -0.000 0.000 2.335 37 S HA -0.041 4.429 4.470 -0.000 0.000 0.216 37 S C -0.321 174.280 174.600 0.002 0.000 1.032 37 S CA 1.901 60.101 58.200 0.000 0.000 1.000 37 S CB -1.926 61.273 63.200 -0.000 0.000 0.928 37 S HN 0.317 nan 8.310 nan 0.000 0.434 38 P HA -0.059 nan 4.420 nan 0.000 0.215 38 P C 1.967 179.270 177.300 0.005 0.000 1.157 38 P CA 1.025 64.127 63.100 0.003 0.000 0.859 38 P CB -0.596 31.105 31.700 0.002 0.000 0.786 39 C N 0.086 119.389 119.300 0.004 0.000 2.375 39 C HA -0.186 4.274 4.460 -0.000 0.000 0.274 39 C C 2.697 177.692 174.990 0.009 0.000 1.190 39 C CA 1.128 60.149 59.018 0.006 0.000 1.775 39 C CB -2.048 25.695 27.740 0.005 0.000 2.067 39 C HN 0.140 nan 8.230 nan 0.000 0.463 40 L N 1.437 122.664 121.223 0.007 0.000 2.042 40 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 40 L C 2.868 179.746 176.870 0.013 0.000 1.076 40 L CA 2.520 57.366 54.840 0.009 0.000 0.749 40 L CB -1.025 41.036 42.059 0.004 0.000 0.893 40 L HN 0.499 nan 8.230 nan 0.000 0.432 41 R N -0.685 119.821 120.500 0.010 0.000 2.083 41 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 41 R C 2.439 178.748 176.300 0.014 0.000 1.137 41 R CA 1.782 57.889 56.100 0.011 0.000 0.951 41 R CB -0.228 30.077 30.300 0.008 0.000 0.851 41 R HN 0.315 nan 8.270 nan 0.000 0.434 42 R N 0.175 120.683 120.500 0.013 0.000 2.094 42 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 42 R C 2.382 178.695 176.300 0.021 0.000 1.137 42 R CA 1.882 57.990 56.100 0.014 0.000 0.943 42 R CB -0.657 29.650 30.300 0.011 0.000 0.850 42 R HN 0.232 nan 8.270 nan 0.000 0.433 43 L N 1.413 122.653 121.223 0.028 0.000 1.994 43 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 43 L C 1.770 178.670 176.870 0.050 0.000 1.071 43 L CA 1.932 56.800 54.840 0.046 0.000 0.745 43 L CB -0.425 41.669 42.059 0.057 0.000 0.892 43 L HN -0.068 nan 8.230 nan 0.000 0.431 44 K N 0.019 120.443 120.400 0.040 0.000 2.020 44 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 44 K C 2.107 178.725 176.600 0.031 0.000 1.050 44 K CA 1.988 58.297 56.287 0.037 0.000 0.929 44 K CB -0.850 31.665 32.500 0.025 0.000 0.714 44 K HN 0.577 nan 8.250 nan 0.000 0.443 45 Q N 0.287 120.101 119.800 0.023 0.000 2.248 45 Q HA -0.126 4.214 4.340 -0.000 0.000 0.208 45 Q C 2.196 178.206 176.000 0.017 0.000 0.984 45 Q CA 1.113 56.926 55.803 0.017 0.000 0.875 45 Q CB -0.181 28.565 28.738 0.013 0.000 0.910 45 Q HN 0.278 nan 8.270 nan 0.000 0.433 46 L N -0.034 121.202 121.223 0.021 0.000 2.022 46 L HA -0.126 4.214 4.340 -0.000 0.000 0.204 46 L C 2.225 179.103 176.870 0.014 0.000 1.076 46 L CA 0.963 55.812 54.840 0.015 0.000 0.749 46 L CB -0.458 41.610 42.059 0.015 0.000 0.903 46 L HN 0.146 nan 8.230 nan 0.000 0.439 47 E N 0.518 120.738 120.200 0.033 0.000 2.065 47 E HA -0.276 4.074 4.350 -0.000 0.000 0.201 47 E C 1.774 178.391 176.600 0.027 0.000 1.016 47 E CA 1.820 58.243 56.400 0.038 0.000 0.818 47 E CB -0.269 29.488 29.700 0.097 0.000 0.749 47 E HN 0.488 nan 8.360 nan 0.000 0.453 48 D N 0.416 120.834 120.400 0.029 0.000 2.123 48 D HA -0.152 4.487 4.640 -0.000 0.000 0.196 48 D C 1.868 178.176 176.300 0.014 0.000 0.992 48 D CA 1.347 55.361 54.000 0.022 0.000 0.833 48 D CB -0.382 40.431 40.800 0.020 0.000 0.954 48 D HN 0.194 nan 8.370 nan 0.000 0.455 49 A N 0.004 122.830 122.820 0.011 0.000 1.828 49 A HA 0.208 4.527 4.320 -0.000 0.000 0.215 49 A C 1.938 179.525 177.584 0.004 0.000 1.203 49 A CA 2.585 54.626 52.037 0.008 0.000 0.614 49 A CB -0.529 18.475 19.000 0.007 0.000 0.844 49 A HN 0.391 nan 8.150 nan 0.000 0.445 50 G N -2.633 106.167 108.800 -0.000 0.000 3.216 50 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.221 50 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.221 50 G C 0.600 175.492 174.900 -0.014 0.000 0.949 50 G CA 0.251 45.347 45.100 -0.006 0.000 0.952 50 G HN 0.237 nan 8.290 nan 0.000 0.657 51 I N 0.526 121.087 120.570 -0.016 0.000 2.286 51 I HA 0.032 4.202 4.170 -0.000 0.000 0.245 51 I C 1.174 177.262 176.117 -0.049 0.000 1.104 51 I CA 1.102 62.389 61.300 -0.022 0.000 1.397 51 I CB 0.211 38.202 38.000 -0.016 0.000 1.072 51 I HN 0.031 nan 8.210 nan 0.000 0.417 52 V N 3.280 123.149 119.914 -0.075 0.000 2.339 52 V HA 0.088 4.208 4.120 -0.000 0.000 0.261 52 V C 1.336 177.339 176.094 -0.152 0.000 1.058 52 V CA -0.172 62.032 62.300 -0.159 0.000 0.897 52 V CB 0.456 32.142 31.823 -0.229 0.000 1.052 52 V HN 0.400 nan 8.190 nan 0.000 0.480 53 R N 3.446 123.870 120.500 -0.128 0.000 2.200 53 R HA 0.171 4.511 4.340 -0.000 0.000 0.208 53 R C 0.683 176.926 176.300 -0.095 0.000 1.033 53 R CA 0.332 56.382 56.100 -0.083 0.000 1.000 53 R CB 0.498 30.771 30.300 -0.045 0.000 0.906 53 R HN 0.632 nan 8.270 nan 0.000 0.462 54 Q N -0.780 118.914 119.800 -0.177 0.000 2.617 54 Q HA 0.230 4.570 4.340 -0.000 0.000 0.270 54 Q C -1.976 173.870 176.000 -0.257 0.000 0.967 54 Q CA -0.769 54.953 55.803 -0.135 0.000 0.887 54 Q CB 1.340 30.052 28.738 -0.043 0.000 1.516 54 Q HN 0.182 nan 8.270 nan 0.000 0.395 55 Y N 0.263 120.564 120.300 0.003 0.000 2.341 55 Y HA 0.836 5.386 4.550 -0.000 0.000 0.337 55 Y C 0.062 175.961 175.900 -0.002 0.000 1.014 55 Y CA -0.264 57.836 58.100 0.000 0.000 1.111 55 Y CB 2.345 40.804 38.460 -0.002 0.000 1.194 55 Y HN 0.630 nan 8.280 nan 0.000 0.462 56 A N 1.647 124.552 122.820 0.141 0.000 2.475 56 A HA 0.873 5.193 4.320 -0.000 0.000 0.301 56 A C -1.214 176.404 177.584 0.056 0.000 1.059 56 A CA -0.793 51.289 52.037 0.074 0.000 0.710 56 A CB 0.898 19.922 19.000 0.040 0.000 1.288 56 A HN 0.835 nan 8.150 nan 0.000 0.408 57 A N 1.648 124.487 122.820 0.032 0.000 2.320 57 A HA 0.625 4.945 4.320 -0.000 0.000 0.287 57 A C -0.391 177.196 177.584 0.004 0.000 1.181 57 A CA -0.194 51.852 52.037 0.015 0.000 0.831 57 A CB -0.215 18.787 19.000 0.003 0.000 1.102 57 A HN 0.791 nan 8.150 nan 0.000 0.513 58 L N 3.784 125.007 121.223 0.001 0.000 2.282 58 L HA 0.436 4.776 4.340 -0.000 0.000 0.288 58 L C -0.351 176.509 176.870 -0.017 0.000 1.033 58 L CA -0.237 54.599 54.840 -0.006 0.000 0.807 58 L CB 0.941 42.998 42.059 -0.003 0.000 1.209 58 L HN 0.603 nan 8.230 nan 0.000 0.423 59 L N 1.682 122.882 121.223 -0.038 0.000 2.358 59 L HA 0.455 4.795 4.340 -0.000 0.000 0.268 59 L C 0.457 177.292 176.870 -0.059 0.000 1.032 59 L CA -0.487 54.322 54.840 -0.051 0.000 0.805 59 L CB 1.835 43.849 42.059 -0.074 0.000 1.253 59 L HN 0.538 nan 8.230 nan 0.000 0.452 60 S N 0.788 116.457 115.700 -0.051 0.000 2.423 60 S HA 0.328 4.798 4.470 -0.000 0.000 0.317 60 S C -1.820 172.737 174.600 -0.073 0.000 1.065 60 S CA -1.577 56.599 58.200 -0.040 0.000 1.111 60 S CB 1.091 64.284 63.200 -0.011 0.000 0.968 60 S HN 0.304 nan 8.310 nan 0.000 0.474 61 P HA -0.206 nan 4.420 nan 0.000 0.217 61 P C 1.017 178.276 177.300 -0.068 0.000 1.162 61 P CA 1.596 64.592 63.100 -0.174 0.000 0.901 61 P CB 0.095 31.693 31.700 -0.170 0.000 0.793 62 E N -0.371 119.820 120.200 -0.015 0.000 2.065 62 E HA -0.188 4.162 4.350 -0.000 0.000 0.201 62 E C 2.075 178.668 176.600 -0.011 0.000 1.016 62 E CA 1.917 58.319 56.400 0.004 0.000 0.818 62 E CB -1.432 28.279 29.700 0.018 0.000 0.749 62 E HN 0.218 nan 8.360 nan 0.000 0.453 63 S N 0.215 115.904 115.700 -0.019 0.000 2.392 63 S HA -0.179 4.291 4.470 -0.000 0.000 0.232 63 S C 1.790 176.374 174.600 -0.027 0.000 1.041 63 S CA 1.496 59.684 58.200 -0.020 0.000 1.026 63 S CB -0.506 62.679 63.200 -0.025 0.000 0.845 63 S HN 0.349 nan 8.310 nan 0.000 0.465 64 V N -0.965 118.924 119.914 -0.042 0.000 3.039 64 V HA 0.476 4.596 4.120 -0.000 0.000 0.369 64 V C 0.527 176.600 176.094 -0.035 0.000 1.344 64 V CA -0.152 62.122 62.300 -0.044 0.000 1.270 64 V CB -0.865 30.918 31.823 -0.066 0.000 1.284 64 V HN 0.428 nan 8.190 nan 0.000 0.518 65 N N 0.009 118.698 118.700 -0.019 0.000 2.828 65 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 65 N C -0.214 175.304 175.510 0.013 0.000 1.044 65 N CA 1.005 54.053 53.050 -0.002 0.000 0.851 65 N CB -1.032 37.454 38.487 -0.002 0.000 1.136 65 N HN 0.557 nan 8.380 nan 0.000 0.572 66 L N 0.977 122.203 121.223 0.005 0.000 2.466 66 L HA 0.336 4.676 4.340 -0.000 0.000 0.248 66 L C 1.905 178.839 176.870 0.107 0.000 1.240 66 L CA 0.590 55.461 54.840 0.052 0.000 1.180 66 L CB 0.329 42.382 42.059 -0.009 0.000 1.413 66 L HN 0.208 nan 8.230 nan 0.000 0.406 67 G N 1.278 110.132 108.800 0.090 0.000 2.511 67 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.217 67 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.217 67 G C 0.679 175.640 174.900 0.102 0.000 1.133 67 G CA 0.006 45.156 45.100 0.083 0.000 0.792 67 G HN 0.267 nan 8.290 nan 0.000 0.539 68 L N 1.373 122.672 121.223 0.126 0.000 2.264 68 L HA 0.437 4.777 4.340 -0.000 0.000 0.287 68 L C -0.616 176.361 176.870 0.179 0.000 1.039 68 L CA -0.264 54.627 54.840 0.086 0.000 0.829 68 L CB 0.964 43.031 42.059 0.013 0.000 1.211 68 L HN 0.183 nan 8.230 nan 0.000 0.427 69 Q N 3.791 123.649 119.800 0.097 0.000 2.325 69 Q HA 0.696 5.036 4.340 -0.000 0.000 0.262 69 Q C -1.178 174.826 176.000 0.007 0.000 0.968 69 Q CA -0.531 55.173 55.803 -0.165 0.000 0.877 69 Q CB 1.741 30.366 28.738 -0.188 0.000 1.253 69 Q HN 0.800 nan 8.270 nan 0.000 0.448 70 A N 3.850 126.662 122.820 -0.013 0.000 2.356 70 A HA 0.772 5.092 4.320 -0.000 0.000 0.323 70 A C -1.572 175.968 177.584 -0.072 0.000 1.119 70 A CA -0.539 51.684 52.037 0.311 0.000 0.790 70 A CB 0.867 20.335 19.000 0.780 0.000 1.273 70 A HN 0.734 nan 8.150 nan 0.000 0.452 71 F N 1.360 121.385 119.950 0.126 0.000 2.496 71 F HA 0.495 5.022 4.527 -0.000 0.000 0.341 71 F C -0.203 175.646 175.800 0.083 0.000 1.134 71 F CA -0.178 57.874 58.000 0.086 0.000 0.968 71 F CB 1.681 40.698 39.000 0.029 0.000 1.205 71 F HN 0.348 nan 8.300 nan 0.000 0.436 72 I N 4.233 124.984 120.570 0.302 0.000 2.377 72 I HA 0.453 4.623 4.170 -0.000 0.000 0.293 72 I C -0.184 176.070 176.117 0.229 0.000 0.987 72 I CA -0.842 60.610 61.300 0.255 0.000 1.185 72 I CB 1.621 39.808 38.000 0.312 0.000 1.341 72 I HN 0.424 nan 8.210 nan 0.000 0.455 73 R N 5.424 126.017 120.500 0.155 0.000 2.346 73 R HA 0.450 4.790 4.340 -0.000 0.000 0.309 73 R C -0.588 175.773 176.300 0.102 0.000 1.119 73 R CA -0.515 55.666 56.100 0.134 0.000 1.112 73 R CB 1.131 31.480 30.300 0.082 0.000 1.132 73 R HN 0.380 nan 8.270 nan 0.000 0.538 74 V N 1.277 121.267 119.914 0.126 0.000 3.133 74 V HA 0.158 4.278 4.120 -0.000 0.000 0.305 74 V C 0.502 176.616 176.094 0.035 0.000 1.084 74 V CA 0.058 62.378 62.300 0.033 0.000 1.089 74 V CB 1.830 33.616 31.823 -0.062 0.000 1.073 74 V HN 0.637 nan 8.190 nan 0.000 0.477 75 S N 2.384 118.056 115.700 -0.046 0.000 2.779 75 S HA 0.501 4.971 4.470 -0.000 0.000 0.293 75 S C -0.597 173.949 174.600 -0.090 0.000 1.150 75 S CA -0.299 57.890 58.200 -0.019 0.000 1.057 75 S CB 1.212 64.401 63.200 -0.018 0.000 1.021 75 S HN 0.487 nan 8.310 nan 0.000 0.485 76 I N 2.793 123.342 120.570 -0.035 0.000 2.662 76 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 76 I C 0.839 176.937 176.117 -0.032 0.000 1.046 76 I CA -0.387 60.848 61.300 -0.110 0.000 1.361 76 I CB 0.617 38.631 38.000 0.023 0.000 1.429 76 I HN 0.558 nan 8.210 nan 0.000 0.558 77 R N 3.987 124.466 120.500 -0.036 0.000 2.774 77 R HA 0.136 4.476 4.340 -0.000 0.000 0.269 77 R C -0.033 176.291 176.300 0.040 0.000 1.068 77 R CA -0.070 56.038 56.100 0.013 0.000 1.180 77 R CB 0.385 30.710 30.300 0.041 0.000 1.077 77 R HN 0.457 nan 8.270 nan 0.000 0.513 78 K N 1.257 121.682 120.400 0.040 0.000 3.226 78 K HA 0.189 4.509 4.320 -0.000 0.000 0.268 78 K C -0.474 176.157 176.600 0.053 0.000 1.217 78 K CA -0.275 56.038 56.287 0.044 0.000 1.242 78 K CB 0.677 33.196 32.500 0.031 0.000 1.389 78 K HN 0.402 nan 8.250 nan 0.000 0.406 79 A N 0.946 123.808 122.820 0.070 0.000 2.303 79 A HA 0.232 4.552 4.320 -0.000 0.000 0.317 79 A C 0.774 178.406 177.584 0.081 0.000 1.149 79 A CA -0.683 51.402 52.037 0.081 0.000 0.822 79 A CB 0.779 19.849 19.000 0.117 0.000 1.131 79 A HN 0.329 nan 8.150 nan 0.000 0.493 80 K N 0.419 120.860 120.400 0.067 0.000 2.089 80 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 80 K C 0.344 176.988 176.600 0.074 0.000 1.048 80 K CA 2.131 58.454 56.287 0.060 0.000 0.926 80 K CB 0.035 32.562 32.500 0.046 0.000 0.714 80 K HN 0.877 nan 8.250 nan 0.000 0.448 81 D N -1.715 118.742 120.400 0.094 0.000 2.503 81 D HA 0.125 4.765 4.640 -0.000 0.000 0.218 81 D C 1.229 177.623 176.300 0.157 0.000 1.183 81 D CA 0.203 54.269 54.000 0.109 0.000 0.827 81 D CB 0.201 41.057 40.800 0.094 0.000 1.034 81 D HN 0.037 nan 8.370 nan 0.000 0.510 82 A N 1.659 124.580 122.820 0.167 0.000 1.940 82 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 82 A C 2.285 179.950 177.584 0.136 0.000 1.176 82 A CA 1.163 53.299 52.037 0.164 0.000 0.631 82 A CB -0.523 18.550 19.000 0.121 0.000 0.814 82 A HN 0.128 nan 8.150 nan 0.000 0.446 83 R N -0.773 119.811 120.500 0.140 0.000 2.081 83 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 83 R C 2.170 178.548 176.300 0.130 0.000 1.131 83 R CA 1.681 57.884 56.100 0.172 0.000 0.960 83 R CB -0.250 30.163 30.300 0.189 0.000 0.856 83 R HN 0.568 nan 8.270 nan 0.000 0.436 84 E N 0.433 120.695 120.200 0.103 0.000 2.015 84 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 84 E C 1.678 178.305 176.600 0.045 0.000 0.991 84 E CA 1.359 57.796 56.400 0.061 0.000 0.802 84 E CB -0.144 29.590 29.700 0.057 0.000 0.759 84 E HN 0.202 nan 8.360 nan 0.000 0.447 85 D N -0.020 120.442 120.400 0.102 0.000 2.106 85 D HA -0.199 4.441 4.640 -0.000 0.000 0.191 85 D C 1.819 178.220 176.300 0.169 0.000 0.997 85 D CA 0.952 55.026 54.000 0.123 0.000 0.834 85 D CB -0.506 40.406 40.800 0.187 0.000 0.956 85 D HN 0.118 nan 8.370 nan 0.000 0.448 86 F N 1.816 121.788 119.950 0.038 0.000 2.095 86 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 86 F C 2.243 177.835 175.800 -0.347 0.000 1.104 86 F CA 1.597 59.436 58.000 -0.268 0.000 1.232 86 F CB -0.583 38.078 39.000 -0.565 0.000 0.987 86 F HN -0.051 nan 8.300 nan 0.000 0.475 87 A N 0.650 123.212 122.820 -0.430 0.000 1.883 87 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 87 A C 2.491 179.813 177.584 -0.438 0.000 1.186 87 A CA 2.313 54.062 52.037 -0.480 0.000 0.624 87 A CB -1.704 17.184 19.000 -0.186 0.000 0.822 87 A HN 0.570 nan 8.150 nan 0.000 0.444 88 A N -0.513 122.140 122.820 -0.279 0.000 1.917 88 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 88 A C 2.456 179.815 177.584 -0.375 0.000 1.182 88 A CA 2.338 54.229 52.037 -0.243 0.000 0.633 88 A CB -0.899 18.023 19.000 -0.130 0.000 0.819 88 A HN 0.504 nan 8.150 nan 0.000 0.448 89 S N -0.263 115.140 115.700 -0.495 0.000 2.355 89 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 89 S C 1.957 175.674 174.600 -1.471 0.000 1.031 89 S CA 1.564 59.267 58.200 -0.827 0.000 0.993 89 S CB -0.877 61.961 63.200 -0.603 0.000 0.859 89 S HN 0.769 nan 8.310 nan 0.000 0.453 90 V N 1.183 120.255 119.914 -1.403 0.000 2.720 90 V HA -0.097 4.023 4.120 -0.000 0.000 0.256 90 V C 2.037 177.806 176.094 -0.542 0.000 1.082 90 V CA 1.393 63.086 62.300 -1.011 0.000 1.101 90 V CB -0.927 30.390 31.823 -0.844 0.000 0.693 90 V HN 0.310 nan 8.190 nan 0.000 0.479 91 R N 0.391 120.594 120.500 -0.495 0.000 2.148 91 R HA 0.003 4.343 4.340 -0.000 0.000 0.227 91 R C 1.866 178.036 176.300 -0.217 0.000 1.103 91 R CA 0.894 56.822 56.100 -0.287 0.000 0.983 91 R CB -0.138 30.022 30.300 -0.234 0.000 0.874 91 R HN 0.435 nan 8.270 nan 0.000 0.451 92 K N -0.757 119.465 120.400 -0.298 0.000 2.367 92 K HA 0.034 4.354 4.320 -0.000 0.000 0.194 92 K C -0.163 176.476 176.600 0.065 0.000 1.027 92 K CA 0.167 56.376 56.287 -0.131 0.000 1.075 92 K CB 0.388 32.816 32.500 -0.119 0.000 0.845 92 K HN 0.079 nan 8.250 nan 0.000 0.529 93 W N 2.917 124.203 121.300 -0.023 0.000 2.367 93 W HA 0.260 4.920 4.660 -0.000 0.000 0.329 93 W C -1.807 174.653 176.519 -0.099 0.000 1.066 93 W CA -2.829 54.503 57.345 -0.021 0.000 1.435 93 W CB 0.443 29.951 29.460 0.081 0.000 1.296 93 W HN -0.047 nan 8.180 nan 0.000 0.401 94 P HA -0.183 nan 4.420 nan 0.000 0.223 94 P C 1.511 178.755 177.300 -0.093 0.000 1.151 94 P CA 1.592 64.686 63.100 -0.011 0.000 0.787 94 P CB 0.294 31.982 31.700 -0.020 0.000 0.788 95 E N -0.489 119.590 120.200 -0.201 0.000 2.268 95 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 95 E C 0.291 176.683 176.600 -0.346 0.000 0.995 95 E CA 0.729 56.879 56.400 -0.418 0.000 0.836 95 E CB -0.591 28.637 29.700 -0.788 0.000 0.763 95 E HN 0.084 nan 8.360 nan 0.000 0.491 96 V N 2.677 122.507 119.914 -0.139 0.000 2.318 96 V HA 0.012 4.132 4.120 -0.000 0.000 0.271 96 V C 0.997 177.078 176.094 -0.021 0.000 1.030 96 V CA -0.257 62.026 62.300 -0.028 0.000 0.844 96 V CB 1.058 32.972 31.823 0.153 0.000 1.015 96 V HN 0.058 nan 8.190 nan 0.000 0.460 97 L N 4.060 125.274 121.223 -0.014 0.000 2.049 97 L HA 0.075 4.415 4.340 -0.000 0.000 0.203 97 L C 1.351 178.198 176.870 -0.038 0.000 1.074 97 L CA 1.447 56.294 54.840 0.010 0.000 0.749 97 L CB -0.236 41.888 42.059 0.107 0.000 0.907 97 L HN 0.794 nan 8.230 nan 0.000 0.439 98 S N -2.586 113.076 115.700 -0.063 0.000 2.566 98 S HA 0.589 5.059 4.470 -0.000 0.000 0.298 98 S C -0.804 173.646 174.600 -0.250 0.000 1.083 98 S CA -1.019 57.062 58.200 -0.198 0.000 0.978 98 S CB 2.085 65.210 63.200 -0.125 0.000 1.073 98 S HN 0.157 nan 8.310 nan 0.000 0.491 99 C N 2.754 121.751 119.300 -0.505 0.000 2.607 99 C HA 0.791 5.251 4.460 -0.000 0.000 0.350 99 C C -1.983 172.760 174.990 -0.411 0.000 1.101 99 C CA -0.657 58.193 59.018 -0.281 0.000 1.282 99 C CB -0.685 26.973 27.740 -0.137 0.000 1.825 99 C HN 0.812 nan 8.230 nan 0.000 0.460 100 F N 4.022 124.102 119.950 0.217 0.000 2.540 100 F HA 0.657 5.184 4.527 -0.000 0.000 0.317 100 F C 0.608 176.507 175.800 0.164 0.000 1.104 100 F CA -0.507 57.595 58.000 0.169 0.000 0.913 100 F CB 1.702 40.773 39.000 0.118 0.000 1.170 100 F HN 0.775 nan 8.300 nan 0.000 0.450 101 A N 4.982 127.932 122.820 0.216 0.000 2.437 101 A HA 0.575 4.895 4.320 -0.000 0.000 0.303 101 A C -0.315 177.250 177.584 -0.032 0.000 1.324 101 A CA -0.239 51.711 52.037 -0.145 0.000 0.983 101 A CB -0.515 18.333 19.000 -0.252 0.000 1.142 101 A HN 0.778 nan 8.150 nan 0.000 0.541 102 L N 1.771 122.976 121.223 -0.030 0.000 2.431 102 L HA 0.474 4.814 4.340 -0.000 0.000 0.260 102 L C 1.451 178.290 176.870 -0.052 0.000 1.098 102 L CA -0.607 54.224 54.840 -0.015 0.000 0.800 102 L CB 1.334 43.401 42.059 0.015 0.000 1.210 102 L HN 0.814 nan 8.230 nan 0.000 0.465 103 T N -1.728 112.801 114.554 -0.041 0.000 2.810 103 T HA 0.684 5.034 4.350 -0.000 0.000 0.277 103 T C 0.349 175.028 174.700 -0.034 0.000 0.973 103 T CA 0.144 62.219 62.100 -0.041 0.000 0.949 103 T CB 1.551 70.398 68.868 -0.036 0.000 1.075 103 T HN 1.072 nan 8.240 nan 0.000 0.537 104 G N 0.150 108.932 108.800 -0.031 0.000 2.615 104 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 104 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 104 G C 0.413 175.300 174.900 -0.021 0.000 1.339 104 G CA 0.369 45.454 45.100 -0.025 0.000 0.884 104 G HN 0.930 nan 8.290 nan 0.000 0.559 105 E N -0.305 119.885 120.200 -0.017 0.000 2.153 105 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 105 E C 1.101 177.697 176.600 -0.007 0.000 0.988 105 E CA 1.368 57.761 56.400 -0.012 0.000 0.811 105 E CB -0.115 29.578 29.700 -0.012 0.000 0.746 105 E HN 0.540 nan 8.360 nan 0.000 0.466 106 T N 1.347 115.900 114.554 -0.002 0.000 2.832 106 T HA 0.046 4.395 4.350 -0.000 0.000 0.296 106 T C 0.081 174.779 174.700 -0.003 0.000 0.968 106 T CA -0.656 61.454 62.100 0.016 0.000 1.107 106 T CB 1.260 70.151 68.868 0.039 0.000 0.916 106 T HN 0.009 nan 8.240 nan 0.000 0.517 107 D N 0.929 121.334 120.400 0.007 0.000 2.197 107 D HA 0.063 4.703 4.640 -0.000 0.000 0.212 107 D C -0.037 176.130 176.300 -0.222 0.000 0.963 107 D CA 1.327 55.279 54.000 -0.079 0.000 0.864 107 D CB 0.187 40.993 40.800 0.010 0.000 1.009 107 D HN 0.538 nan 8.370 nan 0.000 0.479 108 Y N -0.749 119.598 120.300 0.078 0.000 2.545 108 Y HA 0.489 5.039 4.550 -0.000 0.000 0.348 108 Y C -0.732 175.270 175.900 0.170 0.000 1.002 108 Y CA -1.181 57.008 58.100 0.148 0.000 1.039 108 Y CB 2.160 40.740 38.460 0.200 0.000 1.271 108 Y HN -0.258 nan 8.280 nan 0.000 0.467 109 L N 2.956 124.420 121.223 0.401 0.000 2.385 109 L HA 0.696 5.035 4.340 -0.000 0.000 0.273 109 L C -1.988 175.112 176.870 0.383 0.000 0.990 109 L CA -0.621 54.438 54.840 0.365 0.000 0.821 109 L CB 1.395 43.664 42.059 0.351 0.000 1.279 109 L HN 0.502 nan 8.230 nan 0.000 0.412 110 L N 4.197 125.622 121.223 0.336 0.000 2.341 110 L HA 0.576 4.916 4.340 -0.000 0.000 0.278 110 L C -0.410 176.542 176.870 0.136 0.000 1.005 110 L CA -0.060 54.927 54.840 0.245 0.000 0.818 110 L CB 1.789 44.018 42.059 0.282 0.000 1.259 110 L HN 0.627 nan 8.230 nan 0.000 0.418 111 Q N 2.865 122.636 119.800 -0.048 0.000 2.333 111 Q HA 0.850 5.190 4.340 -0.000 0.000 0.265 111 Q C -1.510 174.279 176.000 -0.352 0.000 0.989 111 Q CA -0.526 54.980 55.803 -0.496 0.000 0.842 111 Q CB 1.855 30.277 28.738 -0.528 0.000 1.262 111 Q HN 0.797 nan 8.270 nan 0.000 0.451 112 A N 3.642 126.190 122.820 -0.453 0.000 2.594 112 A HA 0.797 5.117 4.320 -0.000 0.000 0.291 112 A C -1.921 175.218 177.584 -0.741 0.000 1.105 112 A CA -0.612 51.178 52.037 -0.411 0.000 0.694 112 A CB 1.205 20.101 19.000 -0.173 0.000 1.291 112 A HN 0.665 nan 8.150 nan 0.000 0.410 113 F N -0.100 119.457 119.950 -0.655 0.000 2.532 113 F HA 0.835 5.361 4.527 -0.000 0.000 0.321 113 F C -0.597 174.624 175.800 -0.966 0.000 1.089 113 F CA -0.263 57.407 58.000 -0.550 0.000 0.926 113 F CB 2.061 40.878 39.000 -0.304 0.000 1.168 113 F HN 0.477 nan 8.300 nan 0.000 0.459 114 F N -0.694 119.355 119.950 0.164 0.000 2.643 114 F HA 0.376 4.903 4.527 -0.000 0.000 0.314 114 F C 0.967 176.804 175.800 0.062 0.000 1.096 114 F CA -0.879 57.171 58.000 0.083 0.000 0.953 114 F CB 1.449 40.512 39.000 0.105 0.000 1.345 114 F HN 0.377 nan 8.300 nan 0.000 0.468 115 T N -0.783 113.910 114.554 0.232 0.000 2.668 115 T HA 0.001 4.351 4.350 -0.000 0.000 0.262 115 T C -0.158 174.601 174.700 0.098 0.000 1.045 115 T CA 1.626 63.798 62.100 0.120 0.000 1.152 115 T CB -0.316 68.600 68.868 0.079 0.000 0.864 115 T HN 0.717 nan 8.240 nan 0.000 0.419 119 A N 0.457 123.319 122.820 0.071 0.000 1.948 119 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 119 A C 2.000 179.611 177.584 0.047 0.000 1.177 119 A CA 1.771 53.871 52.037 0.106 0.000 0.636 119 A CB -1.140 17.966 19.000 0.177 0.000 0.815 119 A HN 0.482 nan 8.150 nan 0.000 0.449 120 F N 0.616 120.404 119.950 -0.271 0.000 2.051 120 F HA -0.161 4.366 4.527 -0.000 0.000 0.296 120 F C 2.761 178.434 175.800 -0.210 0.000 1.122 120 F CA 2.031 59.663 58.000 -0.614 0.000 1.201 120 F CB -0.637 37.993 39.000 -0.616 0.000 0.978 120 F HN 0.227 nan 8.300 nan 0.000 0.472 121 S N -0.912 114.878 115.700 0.150 0.000 2.389 121 S HA -0.391 4.079 4.470 -0.000 0.000 0.231 121 S C 2.066 176.639 174.600 -0.045 0.000 1.052 121 S CA 2.124 60.390 58.200 0.110 0.000 1.053 121 S CB -0.795 62.482 63.200 0.129 0.000 0.886 121 S HN 0.696 nan 8.310 nan 0.000 0.456 122 H N -1.021 118.002 119.070 -0.078 0.000 2.389 122 H HA 0.022 4.578 4.556 -0.000 0.000 0.299 122 H C 1.684 176.949 175.328 -0.105 0.000 1.081 122 H CA 1.891 57.899 56.048 -0.066 0.000 1.345 122 H CB -0.349 29.405 29.762 -0.013 0.000 1.393 122 H HN 0.517 nan 8.280 nan 0.000 0.520 123 F N -0.223 119.592 119.950 -0.226 0.000 2.128 123 F HA -0.124 4.403 4.527 -0.000 0.000 0.295 123 F C 2.398 177.920 175.800 -0.464 0.000 1.100 123 F CA 1.217 59.019 58.000 -0.330 0.000 1.260 123 F CB -0.957 37.880 39.000 -0.273 0.000 1.009 123 F HN 0.085 nan 8.300 nan 0.000 0.476 124 V N 0.191 119.628 119.914 -0.795 0.000 2.295 124 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 124 V C 2.212 178.025 176.094 -0.469 0.000 1.049 124 V CA 1.960 63.810 62.300 -0.749 0.000 1.024 124 V CB -0.441 30.998 31.823 -0.641 0.000 0.648 124 V HN 0.321 nan 8.190 nan 0.000 0.447 125 L N 0.154 121.170 121.223 -0.345 0.000 2.131 125 L HA 0.016 4.356 4.340 -0.000 0.000 0.206 125 L C 2.116 178.822 176.870 -0.273 0.000 1.087 125 L CA 1.913 56.602 54.840 -0.252 0.000 0.767 125 L CB -0.948 40.994 42.059 -0.195 0.000 0.917 125 L HN 0.385 nan 8.230 nan 0.000 0.441 126 D N -2.300 117.898 120.400 -0.338 0.000 2.366 126 D HA 0.055 4.695 4.640 -0.000 0.000 0.205 126 D C 1.518 177.679 176.300 -0.232 0.000 1.022 126 D CA 0.828 54.660 54.000 -0.279 0.000 0.868 126 D CB 0.727 41.316 40.800 -0.353 0.000 0.953 126 D HN 0.292 nan 8.370 nan 0.000 0.514 127 T N 0.349 114.677 114.554 -0.377 0.000 3.174 127 T HA 0.066 4.416 4.350 -0.000 0.000 0.252 127 T C 1.687 176.057 174.700 -0.549 0.000 0.984 127 T CA -0.399 61.432 62.100 -0.447 0.000 1.113 127 T CB 0.313 68.809 68.868 -0.619 0.000 1.088 127 T HN -0.068 nan 8.240 nan 0.000 0.442 128 L N 1.737 122.427 121.223 -0.888 0.000 1.955 128 L HA 0.080 4.420 4.340 -0.000 0.000 0.213 128 L C 2.137 178.881 176.870 -0.210 0.000 1.072 128 L CA 2.008 56.488 54.840 -0.600 0.000 0.755 128 L CB -1.006 40.629 42.059 -0.707 0.000 0.888 128 L HN 0.293 nan 8.230 nan 0.000 0.432 129 L N -1.002 120.085 121.223 -0.227 0.000 2.240 129 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 129 L C 2.658 179.501 176.870 -0.045 0.000 1.106 129 L CA 0.816 55.585 54.840 -0.119 0.000 0.793 129 L CB -0.428 41.556 42.059 -0.125 0.000 0.927 129 L HN 0.260 nan 8.230 nan 0.000 0.446 130 S N -1.288 114.380 115.700 -0.054 0.000 2.419 130 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 130 S C 1.142 175.802 174.600 0.100 0.000 1.016 130 S CA 0.287 58.489 58.200 0.004 0.000 0.974 130 S CB -0.440 62.743 63.200 -0.029 0.000 0.786 130 S HN 0.399 nan 8.310 nan 0.000 0.492 131 H N 1.379 120.472 119.070 0.040 0.000 2.964 131 H HA 0.005 4.561 4.556 -0.000 0.000 0.328 131 H C 1.410 176.739 175.328 0.002 0.000 1.030 131 H CA 1.167 57.265 56.048 0.083 0.000 1.445 131 H CB 0.474 30.360 29.762 0.207 0.000 1.449 131 H HN 0.618 nan 8.280 nan 0.000 0.581 132 H N 2.704 121.836 119.070 0.104 0.000 2.352 132 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 132 H C 1.970 177.419 175.328 0.203 0.000 1.097 132 H CA 1.435 57.544 56.048 0.102 0.000 1.311 132 H CB -0.519 29.237 29.762 -0.009 0.000 1.377 132 H HN 0.639 nan 8.280 nan 0.000 0.504 133 G N 1.169 109.920 108.800 -0.081 0.000 2.422 133 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 133 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 133 G C 0.399 175.218 174.900 -0.137 0.000 1.140 133 G CA 0.655 45.728 45.100 -0.046 0.000 0.775 133 G HN 0.335 nan 8.290 nan 0.000 0.545 134 V N 1.351 121.156 119.914 -0.182 0.000 2.421 134 V HA 0.043 4.163 4.120 -0.000 0.000 0.271 134 V C 1.319 177.334 176.094 -0.132 0.000 1.031 134 V CA 0.350 62.475 62.300 -0.292 0.000 1.032 134 V CB 1.126 32.776 31.823 -0.289 0.000 1.009 134 V HN 0.490 nan 8.190 nan 0.000 0.477 135 Q N 3.459 123.182 119.800 -0.128 0.000 2.134 135 Q HA 0.040 4.380 4.340 -0.000 0.000 0.195 135 Q C 0.565 176.530 176.000 -0.058 0.000 0.958 135 Q CA 0.962 56.727 55.803 -0.063 0.000 0.840 135 Q CB 0.534 29.244 28.738 -0.046 0.000 0.918 135 Q HN 0.865 nan 8.270 nan 0.000 0.467 136 D N -1.735 118.622 120.400 -0.073 0.000 2.654 136 D HA 0.516 5.155 4.640 -0.000 0.000 0.231 136 D C -2.004 174.262 176.300 -0.056 0.000 1.239 136 D CA -0.137 53.831 54.000 -0.053 0.000 0.790 136 D CB 2.250 43.031 40.800 -0.032 0.000 1.480 136 D HN 0.189 nan 8.370 nan 0.000 0.442 137 A N 1.695 124.493 122.820 -0.037 0.000 2.515 137 A HA 0.689 5.009 4.320 -0.000 0.000 0.298 137 A C -1.637 175.952 177.584 0.009 0.000 1.059 137 A CA -0.652 51.378 52.037 -0.012 0.000 0.698 137 A CB 1.834 20.824 19.000 -0.017 0.000 1.289 137 A HN 0.443 nan 8.150 nan 0.000 0.404 138 Q N 0.524 120.336 119.800 0.021 0.000 2.275 138 Q HA 0.637 4.977 4.340 -0.000 0.000 0.258 138 Q C -0.979 175.011 176.000 -0.018 0.000 0.960 138 Q CA -0.643 55.159 55.803 -0.002 0.000 0.801 138 Q CB 1.576 30.303 28.738 -0.018 0.000 1.302 138 Q HN 0.748 nan 8.270 nan 0.000 0.433 139 S N 1.317 116.969 115.700 -0.079 0.000 2.568 139 S HA 0.865 5.335 4.470 -0.000 0.000 0.302 139 S C -0.418 173.892 174.600 -0.484 0.000 1.082 139 S CA -0.751 57.344 58.200 -0.175 0.000 1.009 139 S CB 1.922 65.081 63.200 -0.068 0.000 1.069 139 S HN 0.528 nan 8.310 nan 0.000 0.500 140 S N 0.730 116.158 115.700 -0.454 0.000 2.568 140 S HA 0.800 5.270 4.470 -0.000 0.000 0.293 140 S C -1.400 172.935 174.600 -0.442 0.000 1.089 140 S CA -0.616 57.289 58.200 -0.492 0.000 0.945 140 S CB 0.588 63.679 63.200 -0.181 0.000 1.077 140 S HN 0.573 nan 8.310 nan 0.000 0.485 141 F N 0.421 120.376 119.950 0.009 0.000 2.556 141 F HA 0.516 5.042 4.527 -0.000 0.000 0.327 141 F C -0.017 175.821 175.800 0.062 0.000 1.059 141 F CA -1.384 56.630 58.000 0.023 0.000 0.953 141 F CB 0.884 39.848 39.000 -0.060 0.000 1.227 141 F HN 0.174 nan 8.300 nan 0.000 0.478 142 V N 4.109 124.204 119.914 0.301 0.000 2.356 142 V HA 0.086 4.206 4.120 -0.000 0.000 0.258 142 V C 1.065 177.244 176.094 0.141 0.000 1.065 142 V CA 0.036 62.456 62.300 0.201 0.000 0.935 142 V CB 0.035 31.977 31.823 0.199 0.000 1.061 142 V HN 0.719 nan 8.190 nan 0.000 0.484 143 L N 3.041 124.329 121.223 0.109 0.000 2.056 143 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 143 L C 1.180 178.092 176.870 0.069 0.000 1.078 143 L CA 1.401 56.288 54.840 0.078 0.000 0.749 143 L CB -0.045 42.049 42.059 0.059 0.000 0.901 143 L HN 0.520 nan 8.230 nan 0.000 0.433 144 K N -0.209 120.233 120.400 0.071 0.000 2.543 144 K HA 0.180 4.500 4.320 -0.000 0.000 0.255 144 K C -1.165 175.480 176.600 0.075 0.000 0.934 144 K CA -0.511 55.815 56.287 0.066 0.000 0.810 144 K CB 1.931 34.461 32.500 0.050 0.000 1.315 144 K HN -0.167 nan 8.250 nan 0.000 0.433 145 E N 5.769 126.020 120.200 0.084 0.000 2.014 145 E HA 0.120 4.470 4.350 -0.000 0.000 0.275 145 E C 0.692 177.344 176.600 0.087 0.000 0.997 145 E CA -0.441 56.017 56.400 0.097 0.000 0.804 145 E CB 0.475 30.247 29.700 0.119 0.000 1.090 145 E HN 0.498 nan 8.360 nan 0.000 0.401 146 I N 3.390 124.005 120.570 0.074 0.000 2.617 146 I HA 0.008 4.178 4.170 -0.000 0.000 0.256 146 I C 0.855 177.016 176.117 0.073 0.000 1.167 146 I CA 1.146 62.483 61.300 0.061 0.000 1.469 146 I CB -1.019 37.008 38.000 0.044 0.000 1.098 146 I HN 0.479 nan 8.210 nan 0.000 0.436 147 K N 0.280 120.740 120.400 0.100 0.000 2.610 147 K HA 0.311 4.631 4.320 -0.000 0.000 0.267 147 K C -1.685 175.037 176.600 0.204 0.000 0.943 147 K CA -0.559 55.799 56.287 0.118 0.000 0.862 147 K CB 1.621 34.171 32.500 0.082 0.000 1.376 147 K HN 0.031 nan 8.250 nan 0.000 0.412 148 H N 1.042 120.154 119.070 0.069 0.000 3.278 148 H HA 0.323 4.879 4.556 -0.000 0.000 0.326 148 H C -2.215 173.156 175.328 0.071 0.000 1.113 148 H CA -0.065 56.034 56.048 0.085 0.000 1.553 148 H CB 1.562 31.391 29.762 0.112 0.000 1.997 148 H HN 0.617 nan 8.280 nan 0.000 0.456 149 T N 2.505 116.952 114.554 -0.179 0.000 2.909 149 T HA 0.340 4.690 4.350 -0.000 0.000 0.299 149 T C 0.910 175.517 174.700 -0.156 0.000 1.073 149 T CA 0.091 62.059 62.100 -0.220 0.000 0.999 149 T CB 1.191 70.015 68.868 -0.073 0.000 1.098 149 T HN 0.673 nan 8.240 nan 0.000 0.477 150 T N 0.357 114.826 114.554 -0.142 0.000 3.100 150 T HA 0.197 4.547 4.350 -0.000 0.000 0.253 150 T C 0.735 175.428 174.700 -0.011 0.000 1.118 150 T CA -0.118 61.956 62.100 -0.043 0.000 1.058 150 T CB -0.268 68.582 68.868 -0.031 0.000 0.953 150 T HN 0.568 nan 8.240 nan 0.000 0.515 151 S N 2.639 118.328 115.700 -0.019 0.000 2.505 151 S HA 0.545 5.015 4.470 -0.000 0.000 0.276 151 S C 0.175 174.782 174.600 0.013 0.000 1.274 151 S CA -0.951 57.247 58.200 -0.004 0.000 1.053 151 S CB 0.591 63.787 63.200 -0.007 0.000 0.919 151 S HN 0.388 nan 8.310 nan 0.000 0.490 152 L N 3.424 124.660 121.223 0.022 0.000 2.439 152 L HA 0.477 4.817 4.340 -0.000 0.000 0.261 152 L C -1.887 175.011 176.870 0.047 0.000 1.153 152 L CA -2.140 52.725 54.840 0.041 0.000 0.808 152 L CB -0.085 42.006 42.059 0.053 0.000 1.126 152 L HN 0.411 nan 8.230 nan 0.000 0.460 153 P HA 0.221 nan 4.420 nan 0.000 0.284 153 P C -0.236 177.121 177.300 0.095 0.000 1.253 153 P CA -0.281 62.869 63.100 0.084 0.000 0.800 153 P CB 1.718 33.484 31.700 0.110 0.000 0.961 154 L N 1.690 122.899 121.223 -0.024 0.000 3.086 154 L HA 0.160 4.500 4.340 -0.000 0.000 0.274 154 L C 1.258 177.940 176.870 -0.313 0.000 1.184 154 L CA 0.090 54.792 54.840 -0.230 0.000 1.002 154 L CB -0.168 41.806 42.059 -0.142 0.000 1.383 154 L HN 0.165 nan 8.230 nan 0.000 0.582 155 N N 0.281 118.907 118.700 -0.124 0.000 2.443 155 N HA -0.188 4.551 4.740 -0.000 0.000 0.184 155 N C 1.755 177.225 175.510 -0.066 0.000 1.037 155 N CA 1.084 54.090 53.050 -0.073 0.000 0.896 155 N CB -0.251 38.234 38.487 -0.004 0.000 0.959 155 N HN 0.500 nan 8.380 nan 0.000 0.442 156 H N -0.417 118.652 119.070 -0.001 0.000 2.546 156 H HA 0.064 4.620 4.556 -0.000 0.000 0.277 156 H C 1.286 176.613 175.328 -0.001 0.000 1.004 156 H CA 0.573 56.621 56.048 -0.001 0.000 1.231 156 H CB -0.259 29.502 29.762 -0.002 0.000 1.382 156 H HN 0.271 nan 8.280 nan 0.000 0.580 157 L N 1.005 122.026 121.223 -0.336 0.000 2.567 157 L HA 0.134 4.474 4.340 -0.000 0.000 0.225 157 L C 0.621 177.442 176.870 -0.081 0.000 1.119 157 L CA -0.193 54.539 54.840 -0.181 0.000 0.871 157 L CB 0.082 41.986 42.059 -0.259 0.000 1.036 157 L HN 0.155 nan 8.230 nan 0.000 0.459 158 L N 0.000 121.182 121.223 -0.068 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 158 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502