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 3ix8_1_D DATA FIRST_RESID 2 DATA SEQUENCE ALVDGFLELE RSSGKLEWSA ILQKMASDLG FSKILFGLLP KDSQDYENAF DATA SEQUENCE IVGNYPAAWR EHYDRAGYAR VDPTVSHCTQ SVLPIFWEPS IYQTRKQHEF DATA SEQUENCE FEEASAAGLV YGLTMPLHGA RGELGALSLS VEAENRAEAN RFMESVLPTL DATA SEQUENCE WMLKDYALQS GAGLAF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.010 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 L N 1.318 122.555 121.223 0.023 0.000 2.051 3 L HA -0.149 4.149 4.340 -0.071 0.000 0.214 3 L C 2.005 178.899 176.870 0.040 0.000 1.076 3 L CA 3.212 58.077 54.840 0.041 0.000 0.758 3 L CB -0.107 42.008 42.059 0.093 0.000 0.890 3 L HN 0.869 nan 8.230 nan 0.000 0.433 4 V N -4.736 115.236 119.914 0.097 0.000 3.483 4 V HA 0.146 4.223 4.120 -0.071 0.000 0.301 4 V C 1.739 177.809 176.094 -0.040 0.000 1.389 4 V CA 0.654 63.061 62.300 0.179 0.000 1.101 4 V CB -0.426 31.613 31.823 0.360 0.000 0.971 4 V HN 0.446 nan 8.190 nan 0.000 0.434 5 D N 2.619 122.972 120.400 -0.079 0.000 2.123 5 D HA -0.113 4.484 4.640 -0.071 0.000 0.196 5 D C 2.198 178.398 176.300 -0.166 0.000 0.992 5 D CA 2.242 56.189 54.000 -0.089 0.000 0.833 5 D CB -0.410 40.350 40.800 -0.068 0.000 0.954 5 D HN 0.432 nan 8.370 nan 0.000 0.455 6 G N -0.783 107.840 108.800 -0.295 0.000 2.440 6 G HA2 -0.271 3.647 3.960 -0.071 0.000 0.218 6 G HA3 -0.271 3.647 3.960 -0.071 0.000 0.218 6 G C 1.266 175.947 174.900 -0.366 0.000 1.154 6 G CA 0.741 45.623 45.100 -0.364 0.000 0.767 6 G HN 0.301 nan 8.290 nan 0.000 0.552 7 F N 0.888 120.662 119.950 -0.295 0.000 2.333 7 F HA 0.071 4.555 4.527 -0.073 0.000 0.300 7 F C 2.496 178.096 175.800 -0.333 0.000 1.083 7 F CA 0.280 58.006 58.000 -0.456 0.000 1.395 7 F CB -0.394 37.944 39.000 -1.103 0.000 1.056 7 F HN 0.059 nan 8.300 nan 0.000 0.529 8 L N -0.477 120.695 121.223 -0.084 0.000 2.275 8 L HA -0.161 4.137 4.340 -0.071 0.000 0.215 8 L C 2.320 179.198 176.870 0.012 0.000 1.119 8 L CA 0.996 55.833 54.840 -0.006 0.000 0.790 8 L CB -0.659 41.401 42.059 0.003 0.000 0.919 8 L HN 0.163 nan 8.230 nan 0.000 0.443 9 E N 0.555 120.739 120.200 -0.027 0.000 2.209 9 E HA -0.209 4.098 4.350 -0.071 0.000 0.196 9 E C 2.294 178.897 176.600 0.006 0.000 0.993 9 E CA 1.058 57.445 56.400 -0.022 0.000 0.819 9 E CB -0.092 29.570 29.700 -0.063 0.000 0.745 9 E HN 0.546 nan 8.360 nan 0.000 0.477 10 L N 0.806 122.037 121.223 0.013 0.000 2.191 10 L HA -0.167 4.130 4.340 -0.071 0.000 0.212 10 L C 2.257 179.283 176.870 0.260 0.000 1.103 10 L CA 0.909 55.789 54.840 0.065 0.000 0.769 10 L CB -0.140 41.960 42.059 0.069 0.000 0.908 10 L HN -0.015 nan 8.230 nan 0.000 0.438 11 E N -0.083 120.227 120.200 0.183 0.000 2.385 11 E HA -0.021 4.287 4.350 -0.071 0.000 0.194 11 E C 1.692 178.364 176.600 0.119 0.000 1.013 11 E CA 0.393 56.890 56.400 0.162 0.000 0.866 11 E CB 0.242 30.023 29.700 0.135 0.000 0.832 11 E HN 0.463 nan 8.360 nan 0.000 0.500 12 R N 1.137 121.696 120.500 0.098 0.000 2.359 12 R HA 0.084 4.382 4.340 -0.071 0.000 0.231 12 R C 0.938 177.284 176.300 0.076 0.000 0.913 12 R CA -0.061 56.080 56.100 0.069 0.000 1.075 12 R CB 0.351 30.677 30.300 0.043 0.000 1.087 12 R HN -0.037 nan 8.270 nan 0.000 0.515 13 S N -0.348 115.426 115.700 0.122 0.000 2.603 13 S HA 0.178 4.605 4.470 -0.071 0.000 0.268 13 S C 0.168 174.830 174.600 0.103 0.000 1.317 13 S CA -0.520 57.760 58.200 0.134 0.000 1.012 13 S CB 1.948 65.302 63.200 0.255 0.000 0.926 13 S HN -0.016 nan 8.310 nan 0.000 0.539 14 S N 1.706 117.457 115.700 0.085 0.000 2.667 14 S HA 0.643 5.070 4.470 -0.071 0.000 0.304 14 S C 0.275 174.913 174.600 0.063 0.000 1.135 14 S CA 0.410 58.645 58.200 0.058 0.000 1.125 14 S CB -0.707 62.517 63.200 0.041 0.000 0.996 14 S HN 2.024 nan 8.310 nan 0.000 0.474 15 G N 3.860 112.690 108.800 0.050 0.000 2.795 15 G HA2 -0.199 3.719 3.960 -0.071 0.000 0.664 15 G HA3 -0.199 3.719 3.960 -0.071 0.000 0.664 15 G C 0.347 175.305 174.900 0.097 0.000 1.381 15 G CA 0.095 45.224 45.100 0.048 0.000 0.853 15 G HN 0.690 nan 8.290 nan 0.000 0.545 16 K N -0.539 119.919 120.400 0.096 0.000 2.057 16 K HA -0.025 4.252 4.320 -0.071 0.000 0.206 16 K C 2.704 179.407 176.600 0.173 0.000 1.050 16 K CA 1.862 58.243 56.287 0.156 0.000 0.935 16 K CB -0.217 32.368 32.500 0.141 0.000 0.715 16 K HN 0.456 nan 8.250 nan 0.000 0.439 17 L N 1.998 123.288 121.223 0.111 0.000 2.012 17 L HA -0.186 4.112 4.340 -0.071 0.000 0.210 17 L C 2.168 179.096 176.870 0.097 0.000 1.073 17 L CA 1.951 56.843 54.840 0.088 0.000 0.748 17 L CB -0.586 41.508 42.059 0.057 0.000 0.891 17 L HN 0.272 nan 8.230 nan 0.000 0.431 18 E N -1.817 118.446 120.200 0.105 0.000 2.106 18 E HA -0.286 4.021 4.350 -0.071 0.000 0.192 18 E C 2.055 178.725 176.600 0.116 0.000 0.984 18 E CA 1.263 57.717 56.400 0.089 0.000 0.806 18 E CB -0.419 29.329 29.700 0.080 0.000 0.750 18 E HN 0.624 nan 8.360 nan 0.000 0.458 19 W N 1.447 122.739 121.300 -0.014 0.000 2.358 19 W HA -0.234 4.384 4.660 -0.070 0.000 0.303 19 W C 2.733 179.225 176.519 -0.046 0.000 1.208 19 W CA 2.578 59.904 57.345 -0.031 0.000 1.274 19 W CB -0.407 29.035 29.460 -0.031 0.000 1.138 19 W HN 0.159 nan 8.180 nan 0.000 0.515 20 S N 0.293 116.120 115.700 0.212 0.000 2.370 20 S HA -0.216 4.211 4.470 -0.071 0.000 0.226 20 S C 1.993 176.559 174.600 -0.057 0.000 1.033 20 S CA 1.670 59.907 58.200 0.061 0.000 1.011 20 S CB -1.190 62.071 63.200 0.101 0.000 0.852 20 S HN 0.291 nan 8.310 nan 0.000 0.457 21 A N 1.884 124.688 122.820 -0.026 0.000 1.902 21 A HA 0.097 4.374 4.320 -0.071 0.000 0.217 21 A C 2.249 179.777 177.584 -0.093 0.000 1.181 21 A CA 1.473 53.485 52.037 -0.042 0.000 0.623 21 A CB -0.848 18.144 19.000 -0.013 0.000 0.818 21 A HN 0.600 nan 8.150 nan 0.000 0.443 22 I N -0.976 119.508 120.570 -0.143 0.000 2.179 22 I HA -0.232 3.896 4.170 -0.071 0.000 0.242 22 I C 2.419 178.377 176.117 -0.264 0.000 1.088 22 I CA 1.219 62.402 61.300 -0.196 0.000 1.357 22 I CB -0.316 37.545 38.000 -0.230 0.000 1.051 22 I HN 0.361 nan 8.210 nan 0.000 0.409 23 L N 0.584 121.550 121.223 -0.428 0.000 2.012 23 L HA -0.260 4.037 4.340 -0.071 0.000 0.210 23 L C 2.537 179.285 176.870 -0.203 0.000 1.073 23 L CA 1.911 56.490 54.840 -0.435 0.000 0.748 23 L CB -0.669 40.950 42.059 -0.733 0.000 0.891 23 L HN 0.240 nan 8.230 nan 0.000 0.431 24 Q N -0.764 118.952 119.800 -0.140 0.000 2.096 24 Q HA -0.272 4.025 4.340 -0.071 0.000 0.204 24 Q C 2.287 178.270 176.000 -0.029 0.000 0.982 24 Q CA 1.992 57.766 55.803 -0.049 0.000 0.850 24 Q CB -0.248 28.477 28.738 -0.020 0.000 0.901 24 Q HN 0.477 nan 8.270 nan 0.000 0.422 25 K N 0.512 120.880 120.400 -0.054 0.000 2.057 25 K HA -0.115 4.163 4.320 -0.071 0.000 0.206 25 K C 2.041 178.620 176.600 -0.034 0.000 1.050 25 K CA 1.087 57.350 56.287 -0.040 0.000 0.935 25 K CB 0.035 32.502 32.500 -0.055 0.000 0.715 25 K HN 0.194 nan 8.250 nan 0.000 0.439 26 M N 0.237 119.805 119.600 -0.053 0.000 2.086 26 M HA -0.150 4.287 4.480 -0.071 0.000 0.261 26 M C 2.416 178.737 176.300 0.036 0.000 1.067 26 M CA 1.692 56.975 55.300 -0.029 0.000 1.116 26 M CB -0.379 32.198 32.600 -0.039 0.000 1.348 26 M HN 0.235 nan 8.290 nan 0.000 0.407 27 A N -0.098 122.747 122.820 0.042 0.000 1.877 27 A HA -0.148 4.130 4.320 -0.071 0.000 0.216 27 A C 2.318 180.019 177.584 0.194 0.000 1.186 27 A CA 2.187 54.301 52.037 0.128 0.000 0.620 27 A CB -0.881 18.165 19.000 0.078 0.000 0.822 27 A HN 0.443 nan 8.150 nan 0.000 0.443 28 S N 0.126 115.885 115.700 0.099 0.000 2.370 28 S HA -0.159 4.268 4.470 -0.071 0.000 0.226 28 S C 1.574 176.186 174.600 0.020 0.000 1.033 28 S CA 1.480 59.715 58.200 0.059 0.000 1.011 28 S CB -0.440 62.774 63.200 0.023 0.000 0.852 28 S HN 0.598 nan 8.310 nan 0.000 0.457 29 D N 0.866 121.276 120.400 0.016 0.000 2.219 29 D HA -0.010 4.587 4.640 -0.071 0.000 0.205 29 D C 1.298 177.601 176.300 0.005 0.000 0.970 29 D CA 0.566 54.560 54.000 -0.009 0.000 0.851 29 D CB -0.151 40.635 40.800 -0.024 0.000 0.943 29 D HN 0.211 nan 8.370 nan 0.000 0.488 30 L N -0.615 120.658 121.223 0.082 0.000 2.599 30 L HA 0.226 4.523 4.340 -0.071 0.000 0.230 30 L C 1.604 178.449 176.870 -0.041 0.000 1.141 30 L CA 0.643 55.563 54.840 0.135 0.000 0.877 30 L CB -0.578 41.682 42.059 0.336 0.000 1.009 30 L HN 0.181 nan 8.230 nan 0.000 0.447 31 G N -1.380 107.348 108.800 -0.121 0.000 2.134 31 G HA2 -0.265 3.652 3.960 -0.071 0.000 0.209 31 G HA3 -0.265 3.652 3.960 -0.071 0.000 0.209 31 G C 0.045 174.663 174.900 -0.469 0.000 0.993 31 G CA -0.434 44.448 45.100 -0.364 0.000 0.669 31 G HN 0.179 nan 8.290 nan 0.000 0.519 32 F N 1.037 120.975 119.950 -0.019 0.000 2.388 32 F HA 0.630 5.116 4.527 -0.069 0.000 0.358 32 F C 1.406 177.223 175.800 0.029 0.000 1.122 32 F CA -0.195 57.814 58.000 0.015 0.000 1.056 32 F CB 2.021 41.037 39.000 0.027 0.000 1.155 32 F HN -0.034 nan 8.300 nan 0.000 0.461 33 S N 1.828 117.632 115.700 0.175 0.000 2.436 33 S HA 0.054 4.481 4.470 -0.071 0.000 0.228 33 S C 0.426 175.126 174.600 0.167 0.000 1.014 33 S CA 0.826 59.102 58.200 0.127 0.000 0.950 33 S CB -0.051 63.198 63.200 0.083 0.000 0.784 33 S HN 0.456 nan 8.310 nan 0.000 0.504 34 K N 0.775 121.319 120.400 0.239 0.000 2.427 34 K HA 0.599 4.876 4.320 -0.071 0.000 0.252 34 K C -1.057 175.779 176.600 0.394 0.000 0.931 34 K CA -0.520 55.950 56.287 0.305 0.000 0.793 34 K CB 2.240 34.905 32.500 0.276 0.000 1.211 34 K HN 0.170 nan 8.250 nan 0.000 0.426 35 I N -0.314 120.464 120.570 0.347 0.000 2.802 35 I HA 0.630 4.757 4.170 -0.071 0.000 0.298 35 I C -1.607 174.449 176.117 -0.102 0.000 1.176 35 I CA -1.223 60.188 61.300 0.185 0.000 1.025 35 I CB 2.060 40.101 38.000 0.069 0.000 1.243 35 I HN 0.552 nan 8.210 nan 0.000 0.424 36 L N 4.769 125.810 121.223 -0.303 0.000 2.436 36 L HA 0.625 4.922 4.340 -0.071 0.000 0.268 36 L C -1.972 174.837 176.870 -0.103 0.000 0.974 36 L CA -0.595 53.975 54.840 -0.450 0.000 0.826 36 L CB 2.031 43.433 42.059 -1.096 0.000 1.291 36 L HN 0.759 nan 8.230 nan 0.000 0.406 37 F N 4.493 124.361 119.950 -0.137 0.000 2.402 37 F HA 0.810 5.293 4.527 -0.072 0.000 0.355 37 F C 0.033 175.815 175.800 -0.030 0.000 1.123 37 F CA -0.330 57.664 58.000 -0.010 0.000 1.021 37 F CB 1.495 40.588 39.000 0.154 0.000 1.160 37 F HN 0.455 nan 8.300 nan 0.000 0.451 38 G N 6.386 114.945 108.800 -0.402 0.000 2.566 38 G HA2 0.648 4.565 3.960 -0.071 0.000 0.311 38 G HA3 0.648 4.565 3.960 -0.071 0.000 0.311 38 G C -2.504 172.186 174.900 -0.350 0.000 1.322 38 G CA -0.715 44.230 45.100 -0.258 0.000 0.969 38 G HN 0.674 nan 8.290 nan 0.000 0.490 39 L N 1.171 122.340 121.223 -0.091 0.000 2.455 39 L HA 0.728 5.026 4.340 -0.071 0.000 0.264 39 L C -1.117 175.866 176.870 0.188 0.000 0.968 39 L CA -0.575 54.253 54.840 -0.019 0.000 0.827 39 L CB 2.121 44.169 42.059 -0.019 0.000 1.317 39 L HN 0.493 nan 8.230 nan 0.000 0.407 40 L N 5.410 126.766 121.223 0.222 0.000 2.354 40 L HA 0.718 5.015 4.340 -0.071 0.000 0.264 40 L C -2.227 174.752 176.870 0.182 0.000 1.008 40 L CA -1.753 53.235 54.840 0.247 0.000 0.819 40 L CB 2.587 44.675 42.059 0.048 0.000 1.339 40 L HN 0.466 nan 8.230 nan 0.000 0.420 41 P HA 0.044 nan 4.420 nan 0.000 0.273 41 P C -1.035 176.127 177.300 -0.230 0.000 1.250 41 P CA -0.551 62.253 63.100 -0.493 0.000 0.793 41 P CB 0.624 31.943 31.700 -0.635 0.000 1.011 42 K N 0.843 121.110 120.400 -0.222 0.000 2.527 42 K HA -0.106 4.172 4.320 -0.071 0.000 0.278 42 K C 0.291 176.826 176.600 -0.108 0.000 0.981 42 K CA 0.763 56.976 56.287 -0.124 0.000 1.009 42 K CB -0.286 32.147 32.500 -0.111 0.000 0.895 42 K HN 0.449 nan 8.250 nan 0.000 0.493 43 D N 0.015 120.371 120.400 -0.074 0.000 2.653 43 D HA -0.181 4.416 4.640 -0.071 0.000 0.184 43 D C -0.342 175.906 176.300 -0.086 0.000 0.993 43 D CA 1.260 55.219 54.000 -0.069 0.000 1.027 43 D CB -0.919 39.840 40.800 -0.068 0.000 1.089 43 D HN 0.471 nan 8.370 nan 0.000 0.447 44 S N -0.289 115.346 115.700 -0.108 0.000 2.562 44 S HA 0.367 4.795 4.470 -0.071 0.000 0.275 44 S C 0.587 175.055 174.600 -0.220 0.000 1.281 44 S CA 0.057 58.172 58.200 -0.141 0.000 1.045 44 S CB 1.193 64.317 63.200 -0.128 0.000 0.962 44 S HN 0.142 nan 8.310 nan 0.000 0.503 45 Q N 2.237 121.854 119.800 -0.305 0.000 2.129 45 Q HA 0.173 4.471 4.340 -0.071 0.000 0.274 45 Q C -1.220 174.319 176.000 -0.768 0.000 0.854 45 Q CA -0.194 55.230 55.803 -0.631 0.000 1.123 45 Q CB 0.617 29.153 28.738 -0.337 0.000 1.226 45 Q HN 0.605 nan 8.270 nan 0.000 0.454 46 D N -0.308 119.813 120.400 -0.465 0.000 2.631 46 D HA 0.035 4.633 4.640 -0.071 0.000 0.227 46 D C 0.260 176.453 176.300 -0.178 0.000 1.146 46 D CA -0.268 53.584 54.000 -0.248 0.000 1.009 46 D CB -0.024 40.706 40.800 -0.116 0.000 1.057 46 D HN 0.160 nan 8.370 nan 0.000 0.509 47 Y N 0.724 121.044 120.300 0.033 0.000 2.256 47 Y HA -0.118 4.390 4.550 -0.070 0.000 0.288 47 Y C 2.035 177.964 175.900 0.048 0.000 1.155 47 Y CA 0.913 59.040 58.100 0.046 0.000 1.203 47 Y CB -0.262 38.241 38.460 0.072 0.000 0.980 47 Y HN 0.340 nan 8.280 nan 0.000 0.530 48 E N -0.179 120.127 120.200 0.175 0.000 2.401 48 E HA -0.158 4.150 4.350 -0.071 0.000 0.199 48 E C 0.443 177.083 176.600 0.067 0.000 1.023 48 E CA 0.961 57.426 56.400 0.108 0.000 0.859 48 E CB -0.313 29.431 29.700 0.073 0.000 0.780 48 E HN 0.630 nan 8.360 nan 0.000 0.523 49 N N -0.244 118.491 118.700 0.057 0.000 2.351 49 N HA 0.193 4.890 4.740 -0.071 0.000 0.254 49 N C -0.759 174.797 175.510 0.077 0.000 1.241 49 N CA -0.383 52.698 53.050 0.053 0.000 0.883 49 N CB 1.293 39.803 38.487 0.038 0.000 1.202 49 N HN -0.011 nan 8.380 nan 0.000 0.512 50 A N 0.594 123.465 122.820 0.084 0.000 2.425 50 A HA 0.183 4.461 4.320 -0.071 0.000 0.242 50 A C -0.309 177.345 177.584 0.118 0.000 1.077 50 A CA -0.190 51.914 52.037 0.111 0.000 0.781 50 A CB -0.009 19.052 19.000 0.101 0.000 1.020 50 A HN 0.383 nan 8.150 nan 0.000 0.494 51 F N 3.026 122.961 119.950 -0.025 0.000 2.502 51 F HA 0.428 4.912 4.527 -0.071 0.000 0.371 51 F C -0.401 175.386 175.800 -0.022 0.000 1.083 51 F CA -0.477 57.479 58.000 -0.073 0.000 1.174 51 F CB 0.181 39.046 39.000 -0.225 0.000 1.096 51 F HN 0.267 nan 8.300 nan 0.000 0.545 52 I N 7.669 127.947 120.570 -0.486 0.000 2.465 52 I HA 0.409 4.536 4.170 -0.071 0.000 0.291 52 I C -0.685 175.141 176.117 -0.486 0.000 1.014 52 I CA -0.905 60.178 61.300 -0.362 0.000 1.093 52 I CB 1.353 39.232 38.000 -0.202 0.000 1.267 52 I HN 0.277 nan 8.210 nan 0.000 0.431 53 V N 4.242 124.019 119.914 -0.228 0.000 2.735 53 V HA 0.997 5.074 4.120 -0.071 0.000 0.310 53 V C 0.328 176.409 176.094 -0.022 0.000 1.061 53 V CA -0.053 62.191 62.300 -0.094 0.000 0.913 53 V CB 1.841 33.754 31.823 0.149 0.000 1.005 53 V HN 1.110 nan 8.190 nan 0.000 0.428 54 G N 3.869 112.659 108.800 -0.016 0.000 2.325 54 G HA2 0.045 3.962 3.960 -0.071 0.000 0.285 54 G HA3 0.045 3.962 3.960 -0.071 0.000 0.285 54 G C -0.699 174.224 174.900 0.040 0.000 1.303 54 G CA -0.060 45.039 45.100 -0.003 0.000 0.970 54 G HN 1.102 nan 8.290 nan 0.000 0.490 55 N N -1.234 117.528 118.700 0.104 0.000 2.299 55 N HA 0.257 4.955 4.740 -0.071 0.000 0.246 55 N C -0.343 175.339 175.510 0.287 0.000 1.254 55 N CA -0.579 52.566 53.050 0.158 0.000 0.879 55 N CB 0.149 38.711 38.487 0.124 0.000 1.214 55 N HN 0.404 nan 8.380 nan 0.000 0.510 56 Y N 1.791 122.157 120.300 0.110 0.000 2.702 56 Y HA 0.195 4.703 4.550 -0.071 0.000 0.336 56 Y C -1.667 174.326 175.900 0.155 0.000 1.235 56 Y CA -1.912 56.283 58.100 0.157 0.000 1.492 56 Y CB -0.138 38.451 38.460 0.215 0.000 1.308 56 Y HN 0.060 nan 8.280 nan 0.000 0.589 57 P HA -0.006 nan 4.420 nan 0.000 0.261 57 P C 0.081 177.528 177.300 0.244 0.000 1.183 57 P CA 0.606 63.831 63.100 0.208 0.000 0.761 57 P CB 0.679 32.477 31.700 0.165 0.000 0.785 58 A N 4.782 127.703 122.820 0.168 0.000 1.917 58 A HA -0.226 4.051 4.320 -0.071 0.000 0.219 58 A C 2.128 179.800 177.584 0.146 0.000 1.182 58 A CA 2.229 54.347 52.037 0.136 0.000 0.633 58 A CB -1.472 17.581 19.000 0.090 0.000 0.819 58 A HN 0.548 nan 8.150 nan 0.000 0.448 59 A N -1.578 121.340 122.820 0.163 0.000 1.969 59 A HA -0.148 4.129 4.320 -0.071 0.000 0.218 59 A C 2.063 179.810 177.584 0.271 0.000 1.169 59 A CA 1.226 53.366 52.037 0.171 0.000 0.635 59 A CB -0.785 18.301 19.000 0.144 0.000 0.810 59 A HN 0.894 nan 8.150 nan 0.000 0.445 60 W N 0.849 122.225 121.300 0.127 0.000 2.407 60 W HA -0.148 4.471 4.660 -0.067 0.000 0.305 60 W C 2.134 178.785 176.519 0.219 0.000 1.196 60 W CA 1.308 58.752 57.345 0.165 0.000 1.311 60 W CB -0.210 29.293 29.460 0.072 0.000 1.135 60 W HN 0.306 nan 8.180 nan 0.000 0.514 61 R N 0.503 121.022 120.500 0.033 0.000 2.091 61 R HA -0.192 4.105 4.340 -0.071 0.000 0.238 61 R C 2.072 178.341 176.300 -0.052 0.000 1.136 61 R CA 2.152 58.203 56.100 -0.081 0.000 0.959 61 R CB -0.587 29.732 30.300 0.031 0.000 0.856 61 R HN 0.301 nan 8.270 nan 0.000 0.437 62 E N -0.610 119.605 120.200 0.024 0.000 2.077 62 E HA -0.222 4.086 4.350 -0.071 0.000 0.193 62 E C 1.962 178.591 176.600 0.048 0.000 0.989 62 E CA 1.155 57.577 56.400 0.036 0.000 0.800 62 E CB -0.208 29.524 29.700 0.054 0.000 0.746 62 E HN 0.526 nan 8.360 nan 0.000 0.452 63 H N -0.708 118.315 119.070 -0.078 0.000 2.357 63 H HA -0.178 4.336 4.556 -0.071 0.000 0.301 63 H C 2.078 177.255 175.328 -0.253 0.000 1.082 63 H CA 1.229 57.206 56.048 -0.118 0.000 1.342 63 H CB -0.004 29.760 29.762 0.003 0.000 1.389 63 H HN 0.224 nan 8.280 nan 0.000 0.511 64 Y N 1.628 121.593 120.300 -0.559 0.000 2.151 64 Y HA -0.282 4.225 4.550 -0.072 0.000 0.284 64 Y C 2.072 177.785 175.900 -0.312 0.000 1.166 64 Y CA 2.000 59.786 58.100 -0.523 0.000 1.163 64 Y CB -0.140 37.955 38.460 -0.609 0.000 0.974 64 Y HN 0.326 nan 8.280 nan 0.000 0.511 65 D N -0.402 120.016 120.400 0.029 0.000 2.097 65 D HA -0.157 4.440 4.640 -0.071 0.000 0.197 65 D C 2.234 178.490 176.300 -0.074 0.000 0.984 65 D CA 1.286 55.299 54.000 0.021 0.000 0.826 65 D CB -0.390 40.432 40.800 0.037 0.000 0.973 65 D HN 0.313 nan 8.370 nan 0.000 0.460 66 R N 0.443 120.898 120.500 -0.076 0.000 2.081 66 R HA -0.031 4.267 4.340 -0.071 0.000 0.235 66 R C 1.833 178.043 176.300 -0.150 0.000 1.131 66 R CA 1.380 57.436 56.100 -0.072 0.000 0.960 66 R CB -0.058 30.230 30.300 -0.020 0.000 0.856 66 R HN 0.083 nan 8.270 nan 0.000 0.436 67 A N -0.258 122.380 122.820 -0.303 0.000 2.208 67 A HA 0.189 4.467 4.320 -0.071 0.000 0.209 67 A C 1.182 178.435 177.584 -0.552 0.000 1.161 67 A CA 0.647 52.370 52.037 -0.525 0.000 0.782 67 A CB -0.211 18.149 19.000 -1.066 0.000 0.816 67 A HN 0.533 nan 8.150 nan 0.000 0.477 68 G N -1.372 107.180 108.800 -0.413 0.000 2.323 68 G HA2 -0.320 3.597 3.960 -0.071 0.000 0.292 68 G HA3 -0.320 3.597 3.960 -0.071 0.000 0.292 68 G C 0.356 175.047 174.900 -0.349 0.000 1.040 68 G CA 0.569 45.499 45.100 -0.282 0.000 0.942 68 G HN 0.421 nan 8.290 nan 0.000 0.506 69 Y N -0.537 119.398 120.300 -0.609 0.000 2.483 69 Y HA 0.082 4.591 4.550 -0.069 0.000 0.291 69 Y C 2.900 178.310 175.900 -0.817 0.000 1.143 69 Y CA 0.971 58.577 58.100 -0.824 0.000 1.289 69 Y CB -0.581 37.196 38.460 -1.139 0.000 0.983 69 Y HN 0.541 nan 8.280 nan 0.000 0.556 70 A N 0.232 122.781 122.820 -0.451 0.000 2.024 70 A HA -0.222 4.055 4.320 -0.071 0.000 0.220 70 A C 2.333 179.762 177.584 -0.258 0.000 1.164 70 A CA 1.420 53.307 52.037 -0.249 0.000 0.643 70 A CB -0.497 18.417 19.000 -0.144 0.000 0.806 70 A HN 0.423 nan 8.150 nan 0.000 0.451 71 R N -1.198 119.201 120.500 -0.168 0.000 2.148 71 R HA -0.042 4.256 4.340 -0.071 0.000 0.227 71 R C 1.913 178.131 176.300 -0.136 0.000 1.103 71 R CA 1.418 57.455 56.100 -0.105 0.000 0.983 71 R CB -0.268 29.996 30.300 -0.059 0.000 0.874 71 R HN 0.520 nan 8.270 nan 0.000 0.451 72 V N -0.131 119.655 119.914 -0.213 0.000 3.151 72 V HA 0.040 4.117 4.120 -0.071 0.000 0.241 72 V C 0.178 176.024 176.094 -0.414 0.000 1.173 72 V CA 0.052 62.207 62.300 -0.241 0.000 1.154 72 V CB 0.290 32.023 31.823 -0.149 0.000 0.898 72 V HN 0.053 nan 8.190 nan 0.000 0.473 73 D N 2.789 122.774 120.400 -0.692 0.000 2.570 73 D HA 0.010 4.607 4.640 -0.071 0.000 0.243 73 D C -1.281 174.809 176.300 -0.351 0.000 1.171 73 D CA -1.024 52.498 54.000 -0.796 0.000 0.879 73 D CB 1.586 42.029 40.800 -0.594 0.000 1.143 73 D HN 0.340 nan 8.370 nan 0.000 0.511 74 P HA -0.127 nan 4.420 nan 0.000 0.226 74 P C 1.186 178.427 177.300 -0.099 0.000 1.153 74 P CA 1.000 63.997 63.100 -0.172 0.000 0.777 74 P CB -0.051 31.506 31.700 -0.239 0.000 0.794 75 T N -2.875 111.625 114.554 -0.090 0.000 2.857 75 T HA -0.047 4.260 4.350 -0.071 0.000 0.266 75 T C 1.930 176.643 174.700 0.023 0.000 1.048 75 T CA 0.841 62.945 62.100 0.006 0.000 1.139 75 T CB -1.402 67.493 68.868 0.045 0.000 0.874 75 T HN -0.133 nan 8.240 nan 0.000 0.455 76 V N 3.035 122.906 119.914 -0.073 0.000 2.233 76 V HA -0.206 3.872 4.120 -0.071 0.000 0.247 76 V C 3.266 179.312 176.094 -0.080 0.000 1.050 76 V CA 2.313 64.524 62.300 -0.149 0.000 1.010 76 V CB -1.269 30.345 31.823 -0.349 0.000 0.637 76 V HN 0.794 nan 8.190 nan 0.000 0.444 77 S N -0.396 115.264 115.700 -0.067 0.000 2.370 77 S HA -0.359 4.068 4.470 -0.071 0.000 0.226 77 S C 2.041 176.659 174.600 0.031 0.000 1.033 77 S CA 1.986 60.178 58.200 -0.013 0.000 1.011 77 S CB -0.997 62.190 63.200 -0.021 0.000 0.852 77 S HN 0.765 nan 8.310 nan 0.000 0.457 78 H N 0.866 119.919 119.070 -0.028 0.000 2.319 78 H HA -0.125 4.390 4.556 -0.068 0.000 0.297 78 H C 2.035 177.384 175.328 0.035 0.000 1.097 78 H CA 2.039 58.087 56.048 -0.001 0.000 1.285 78 H CB -0.658 29.099 29.762 -0.008 0.000 1.368 78 H HN 0.534 nan 8.280 nan 0.000 0.495 79 C N 0.783 120.103 119.300 0.033 0.000 2.419 79 C HA -0.109 4.308 4.460 -0.071 0.000 0.281 79 C C 2.953 178.012 174.990 0.114 0.000 1.336 79 C CA 1.615 60.657 59.018 0.039 0.000 1.770 79 C CB -1.213 26.542 27.740 0.025 0.000 1.929 79 C HN 0.820 nan 8.230 nan 0.000 0.509 80 T N -1.813 112.786 114.554 0.075 0.000 3.085 80 T HA -0.078 4.230 4.350 -0.071 0.000 0.263 80 T C 1.290 176.003 174.700 0.021 0.000 1.127 80 T CA 1.150 63.316 62.100 0.110 0.000 1.103 80 T CB -0.262 68.662 68.868 0.093 0.000 0.921 80 T HN 0.698 nan 8.240 nan 0.000 0.510 81 Q N -0.125 119.637 119.800 -0.065 0.000 2.245 81 Q HA 0.426 4.724 4.340 -0.071 0.000 0.236 81 Q C 0.345 176.233 176.000 -0.185 0.000 0.842 81 Q CA -0.218 55.514 55.803 -0.118 0.000 0.945 81 Q CB 1.100 29.778 28.738 -0.099 0.000 1.122 81 Q HN 0.401 nan 8.270 nan 0.000 0.506 82 S N -0.567 114.990 115.700 -0.239 0.000 2.579 82 S HA 0.329 4.757 4.470 -0.071 0.000 0.272 82 S C 0.053 174.611 174.600 -0.070 0.000 1.141 82 S CA -0.676 57.386 58.200 -0.229 0.000 0.843 82 S CB 1.840 64.778 63.200 -0.436 0.000 1.122 82 S HN 0.069 nan 8.310 nan 0.000 0.468 83 V N 1.678 121.592 119.914 -0.000 0.000 3.621 83 V HA 0.527 4.605 4.120 -0.071 0.000 0.285 83 V C 0.128 176.284 176.094 0.104 0.000 1.346 83 V CA 0.170 62.541 62.300 0.118 0.000 1.104 83 V CB -0.761 31.137 31.823 0.126 0.000 0.913 83 V HN 0.573 nan 8.190 nan 0.000 0.432 84 L N 2.247 123.540 121.223 0.118 0.000 2.360 84 L HA 0.539 4.836 4.340 -0.071 0.000 0.271 84 L C -2.150 174.769 176.870 0.082 0.000 1.057 84 L CA -2.077 52.845 54.840 0.138 0.000 0.803 84 L CB 1.546 43.758 42.059 0.255 0.000 1.207 84 L HN 0.016 nan 8.230 nan 0.000 0.445 85 P HA 0.086 nan 4.420 nan 0.000 0.269 85 P C -0.866 176.267 177.300 -0.278 0.000 1.215 85 P CA 0.020 62.910 63.100 -0.351 0.000 0.780 85 P CB 1.326 32.616 31.700 -0.683 0.000 0.898 86 I N 2.164 122.502 120.570 -0.387 0.000 2.389 86 I HA 0.355 4.483 4.170 -0.071 0.000 0.288 86 I C -0.814 175.158 176.117 -0.242 0.000 0.999 86 I CA -1.201 59.869 61.300 -0.383 0.000 1.129 86 I CB 0.424 38.036 38.000 -0.645 0.000 1.288 86 I HN 0.055 nan 8.210 nan 0.000 0.444 87 F N 6.421 126.363 119.950 -0.014 0.000 2.384 87 F HA 0.266 4.758 4.527 -0.059 0.000 0.338 87 F C -0.306 175.617 175.800 0.205 0.000 1.103 87 F CA -0.210 57.808 58.000 0.029 0.000 1.157 87 F CB 0.667 39.679 39.000 0.021 0.000 1.167 87 F HN 0.403 nan 8.300 nan 0.000 0.529 88 W N 3.389 124.836 121.300 0.244 0.000 2.430 88 W HA 0.371 4.988 4.660 -0.071 0.000 0.380 88 W C -0.191 176.483 176.519 0.258 0.000 1.045 88 W CA -0.920 56.554 57.345 0.214 0.000 1.547 88 W CB -0.908 28.723 29.460 0.284 0.000 1.554 88 W HN 0.518 nan 8.180 nan 0.000 0.378 89 E N 2.213 122.623 120.200 0.350 0.000 2.299 89 E HA 0.281 4.588 4.350 -0.071 0.000 0.265 89 E C -1.581 175.133 176.600 0.191 0.000 0.911 89 E CA -1.952 54.603 56.400 0.258 0.000 0.789 89 E CB 2.536 32.340 29.700 0.173 0.000 1.246 89 E HN -0.134 nan 8.360 nan 0.000 0.427 90 P HA -0.225 nan 4.420 nan 0.000 0.217 90 P C 1.156 178.514 177.300 0.096 0.000 1.148 90 P CA 1.411 64.559 63.100 0.081 0.000 0.828 90 P CB 0.119 31.810 31.700 -0.015 0.000 0.783 91 S N 0.033 115.762 115.700 0.048 0.000 2.419 91 S HA -0.181 4.247 4.470 -0.071 0.000 0.235 91 S C 1.889 176.461 174.600 -0.047 0.000 1.019 91 S CA 1.293 59.503 58.200 0.017 0.000 0.982 91 S CB -1.669 61.542 63.200 0.019 0.000 0.789 91 S HN 0.367 nan 8.310 nan 0.000 0.490 92 I N -2.376 118.105 120.570 -0.149 0.000 2.928 92 I HA 0.198 4.325 4.170 -0.071 0.000 0.266 92 I C -0.275 175.589 176.117 -0.421 0.000 1.234 92 I CA -0.008 61.108 61.300 -0.306 0.000 1.483 92 I CB -0.374 37.394 38.000 -0.387 0.000 1.097 92 I HN 0.075 nan 8.210 nan 0.000 0.455 93 Y N 2.516 122.759 120.300 -0.094 0.000 2.594 93 Y HA 0.409 4.914 4.550 -0.075 0.000 0.342 93 Y C 1.061 176.730 175.900 -0.385 0.000 1.010 93 Y CA -0.517 57.459 58.100 -0.206 0.000 1.270 93 Y CB 0.753 39.100 38.460 -0.188 0.000 1.125 93 Y HN 0.143 nan 8.280 nan 0.000 0.513 94 Q N 0.638 120.317 119.800 -0.202 0.000 2.442 94 Q HA 0.056 4.353 4.340 -0.071 0.000 0.228 94 Q C 0.807 176.724 176.000 -0.138 0.000 0.902 94 Q CA 0.468 56.187 55.803 -0.139 0.000 0.933 94 Q CB 0.479 29.187 28.738 -0.050 0.000 1.071 94 Q HN 0.685 nan 8.270 nan 0.000 0.562 95 T N -1.677 112.797 114.554 -0.133 0.000 2.849 95 T HA 0.216 4.523 4.350 -0.071 0.000 0.284 95 T C 0.830 175.530 174.700 0.001 0.000 1.004 95 T CA -0.616 61.463 62.100 -0.034 0.000 1.021 95 T CB 1.950 70.811 68.868 -0.012 0.000 1.013 95 T HN 0.090 nan 8.240 nan 0.000 0.527 96 R N 0.526 121.107 120.500 0.136 0.000 2.091 96 R HA -0.108 4.189 4.340 -0.071 0.000 0.238 96 R C 2.226 178.626 176.300 0.167 0.000 1.136 96 R CA 1.339 57.570 56.100 0.218 0.000 0.959 96 R CB -0.165 30.220 30.300 0.142 0.000 0.856 96 R HN 0.562 nan 8.270 nan 0.000 0.437 97 K N 0.436 120.898 120.400 0.103 0.000 2.097 97 K HA -0.168 4.109 4.320 -0.071 0.000 0.206 97 K C 2.095 178.764 176.600 0.114 0.000 1.049 97 K CA 1.466 57.816 56.287 0.105 0.000 0.933 97 K CB -0.057 32.487 32.500 0.074 0.000 0.717 97 K HN 0.433 nan 8.250 nan 0.000 0.442 98 Q N -0.656 119.181 119.800 0.062 0.000 2.167 98 Q HA -0.121 4.176 4.340 -0.071 0.000 0.202 98 Q C 1.973 178.067 176.000 0.157 0.000 0.970 98 Q CA 0.894 56.767 55.803 0.117 0.000 0.855 98 Q CB -0.067 28.700 28.738 0.049 0.000 0.911 98 Q HN 0.414 nan 8.270 nan 0.000 0.438 99 H N 0.865 120.033 119.070 0.164 0.000 2.353 99 H HA -0.099 4.413 4.556 -0.073 0.000 0.300 99 H C 1.779 177.162 175.328 0.091 0.000 1.090 99 H CA 1.293 57.404 56.048 0.105 0.000 1.327 99 H CB 0.115 29.919 29.762 0.071 0.000 1.383 99 H HN 0.398 nan 8.280 nan 0.000 0.508 100 E N -0.050 120.273 120.200 0.205 0.000 2.077 100 E HA -0.166 4.141 4.350 -0.071 0.000 0.193 100 E C 2.040 178.666 176.600 0.044 0.000 0.989 100 E CA 0.795 57.271 56.400 0.128 0.000 0.800 100 E CB -0.249 29.542 29.700 0.151 0.000 0.746 100 E HN 0.259 nan 8.360 nan 0.000 0.452 101 F N 1.095 120.969 119.950 -0.127 0.000 2.095 101 F HA -0.251 4.233 4.527 -0.072 0.000 0.298 101 F C 2.071 177.692 175.800 -0.297 0.000 1.104 101 F CA 1.447 59.245 58.000 -0.337 0.000 1.232 101 F CB -0.432 38.381 39.000 -0.311 0.000 0.987 101 F HN 0.004 nan 8.300 nan 0.000 0.475 102 F N 1.551 121.208 119.950 -0.489 0.000 2.120 102 F HA -0.214 4.269 4.527 -0.074 0.000 0.300 102 F C 2.264 177.692 175.800 -0.618 0.000 1.095 102 F CA 2.121 59.619 58.000 -0.837 0.000 1.249 102 F CB -0.599 37.763 39.000 -1.063 0.000 0.995 102 F HN -0.007 nan 8.300 nan 0.000 0.480 103 E N 0.394 120.274 120.200 -0.534 0.000 2.106 103 E HA -0.164 4.143 4.350 -0.071 0.000 0.192 103 E C 2.156 178.443 176.600 -0.521 0.000 0.984 103 E CA 1.200 57.285 56.400 -0.525 0.000 0.806 103 E CB -0.427 29.167 29.700 -0.177 0.000 0.750 103 E HN 0.582 nan 8.360 nan 0.000 0.458 104 E N 0.752 120.689 120.200 -0.439 0.000 2.072 104 E HA -0.083 4.224 4.350 -0.071 0.000 0.191 104 E C 2.043 178.176 176.600 -0.778 0.000 0.985 104 E CA 0.910 57.113 56.400 -0.328 0.000 0.801 104 E CB -0.149 29.555 29.700 0.007 0.000 0.750 104 E HN 0.175 nan 8.360 nan 0.000 0.452 105 A N 1.170 123.296 122.820 -1.156 0.000 1.933 105 A HA -0.167 4.110 4.320 -0.071 0.000 0.218 105 A C 2.389 179.292 177.584 -1.135 0.000 1.175 105 A CA 1.881 53.001 52.037 -1.528 0.000 0.628 105 A CB -0.577 17.628 19.000 -1.325 0.000 0.814 105 A HN 0.253 nan 8.150 nan 0.000 0.444 106 S N -0.165 114.923 115.700 -1.021 0.000 2.382 106 S HA -0.061 4.366 4.470 -0.071 0.000 0.228 106 S C 2.128 176.375 174.600 -0.588 0.000 1.027 106 S CA 1.554 59.255 58.200 -0.831 0.000 0.991 106 S CB -0.474 62.103 63.200 -1.038 0.000 0.823 106 S HN 0.844 nan 8.310 nan 0.000 0.469 107 A N 0.855 123.347 122.820 -0.546 0.000 2.019 107 A HA 0.247 4.524 4.320 -0.071 0.000 0.219 107 A C 2.251 179.618 177.584 -0.363 0.000 1.164 107 A CA 1.643 53.461 52.037 -0.364 0.000 0.644 107 A CB -1.008 17.836 19.000 -0.260 0.000 0.805 107 A HN 0.800 nan 8.150 nan 0.000 0.449 108 A N -1.986 120.490 122.820 -0.573 0.000 2.238 108 A HA 0.417 4.694 4.320 -0.071 0.000 0.208 108 A C 1.730 179.042 177.584 -0.453 0.000 1.177 108 A CA 1.176 52.882 52.037 -0.551 0.000 0.804 108 A CB -0.784 17.610 19.000 -1.009 0.000 0.823 108 A HN 1.854 nan 8.150 nan 0.000 0.482 109 G N -1.283 107.265 108.800 -0.419 0.000 2.141 109 G HA2 -0.187 3.730 3.960 -0.071 0.000 0.231 109 G HA3 -0.187 3.730 3.960 -0.071 0.000 0.231 109 G C 0.112 174.859 174.900 -0.255 0.000 0.984 109 G CA 0.159 45.093 45.100 -0.276 0.000 0.660 109 G HN 0.467 nan 8.290 nan 0.000 0.525 110 L N 1.499 122.478 121.223 -0.406 0.000 2.512 110 L HA 0.370 4.667 4.340 -0.071 0.000 0.247 110 L C 1.610 178.387 176.870 -0.155 0.000 1.204 110 L CA -0.644 54.048 54.840 -0.246 0.000 1.153 110 L CB 0.704 42.432 42.059 -0.552 0.000 1.415 110 L HN 0.076 nan 8.230 nan 0.000 0.406 111 V N -0.176 119.697 119.914 -0.068 0.000 2.521 111 V HA 0.030 4.107 4.120 -0.071 0.000 0.239 111 V C 0.126 176.203 176.094 -0.028 0.000 1.053 111 V CA 0.662 62.830 62.300 -0.219 0.000 1.073 111 V CB -0.071 31.411 31.823 -0.568 0.000 0.746 111 V HN 0.329 nan 8.190 nan 0.000 0.476 112 Y N -0.081 120.442 120.300 0.372 0.000 2.387 112 Y HA 0.782 5.302 4.550 -0.049 0.000 0.336 112 Y C 0.590 176.534 175.900 0.073 0.000 1.067 112 Y CA -0.177 58.099 58.100 0.293 0.000 1.114 112 Y CB 1.540 40.099 38.460 0.165 0.000 1.208 112 Y HN 0.271 nan 8.280 nan 0.000 0.458 113 G N 1.213 109.937 108.800 -0.127 0.000 2.344 113 G HA2 0.456 4.373 3.960 -0.071 0.000 0.282 113 G HA3 0.456 4.373 3.960 -0.071 0.000 0.282 113 G C -2.106 171.972 174.900 -1.369 0.000 1.281 113 G CA -0.496 44.039 45.100 -0.941 0.000 0.877 113 G HN 0.929 nan 8.290 nan 0.000 0.494 114 L N -3.276 117.052 121.223 -1.491 0.000 2.568 114 L HA 0.966 5.263 4.340 -0.071 0.000 0.257 114 L C -1.109 175.518 176.870 -0.405 0.000 1.024 114 L CA -0.966 53.306 54.840 -0.947 0.000 0.854 114 L CB 1.886 43.457 42.059 -0.813 0.000 1.460 114 L HN 0.635 nan 8.230 nan 0.000 0.409 115 T N 2.539 117.034 114.554 -0.099 0.000 2.841 115 T HA 0.572 4.880 4.350 -0.071 0.000 0.285 115 T C -0.449 174.166 174.700 -0.141 0.000 0.991 115 T CA -0.437 61.691 62.100 0.046 0.000 0.966 115 T CB 1.457 70.488 68.868 0.271 0.000 0.962 115 T HN 0.440 nan 8.240 nan 0.000 0.438 116 M N 4.581 124.071 119.600 -0.184 0.000 2.080 116 M HA 0.336 4.774 4.480 -0.071 0.000 0.350 116 M C -2.518 173.695 176.300 -0.146 0.000 1.173 116 M CA -3.072 52.083 55.300 -0.242 0.000 1.052 116 M CB 0.650 33.070 32.600 -0.300 0.000 1.577 116 M HN 0.165 nan 8.290 nan 0.000 0.455 117 P HA 0.243 nan 4.420 nan 0.000 0.269 117 P C -0.870 176.322 177.300 -0.180 0.000 1.209 117 P CA -0.089 62.949 63.100 -0.105 0.000 0.776 117 P CB 0.516 32.231 31.700 0.025 0.000 0.876 118 L N 3.962 124.981 121.223 -0.340 0.000 2.333 118 L HA 0.443 4.740 4.340 -0.071 0.000 0.280 118 L C 0.116 176.661 176.870 -0.541 0.000 1.004 118 L CA -0.475 54.190 54.840 -0.292 0.000 0.820 118 L CB 1.128 43.056 42.059 -0.217 0.000 1.247 118 L HN 0.417 nan 8.230 nan 0.000 0.416 119 H N 2.690 121.760 119.070 -0.000 0.000 2.970 119 H HA 0.298 4.811 4.556 -0.072 0.000 0.315 119 H C 0.100 175.438 175.328 0.016 0.000 0.992 119 H CA -0.462 55.588 56.048 0.005 0.000 1.363 119 H CB 2.002 31.763 29.762 -0.002 0.000 1.532 119 H HN 0.785 nan 8.280 nan 0.000 0.514 120 G N 0.721 109.575 108.800 0.089 0.000 2.572 120 G HA2 0.317 4.235 3.960 -0.071 0.000 0.261 120 G HA3 0.317 4.235 3.960 -0.071 0.000 0.261 120 G C 0.942 175.877 174.900 0.058 0.000 1.197 120 G CA 0.078 45.221 45.100 0.072 0.000 0.870 120 G HN 0.643 nan 8.290 nan 0.000 0.548 121 A N 0.300 123.145 122.820 0.042 0.000 2.019 121 A HA -0.005 4.272 4.320 -0.071 0.000 0.219 121 A C 2.166 179.757 177.584 0.011 0.000 1.164 121 A CA 1.101 53.153 52.037 0.024 0.000 0.644 121 A CB -0.091 18.920 19.000 0.017 0.000 0.805 121 A HN 0.443 nan 8.150 nan 0.000 0.449 122 R N -1.550 118.954 120.500 0.006 0.000 2.552 122 R HA 0.349 4.646 4.340 -0.071 0.000 0.314 122 R C 1.011 177.292 176.300 -0.031 0.000 1.041 122 R CA 0.701 56.789 56.100 -0.020 0.000 1.076 122 R CB 0.065 30.343 30.300 -0.036 0.000 1.290 122 R HN 0.642 nan 8.270 nan 0.000 0.563 123 G N 0.368 109.167 108.800 -0.002 0.000 2.157 123 G HA2 -0.308 3.609 3.960 -0.071 0.000 0.248 123 G HA3 -0.308 3.609 3.960 -0.071 0.000 0.248 123 G C -0.375 174.527 174.900 0.004 0.000 0.979 123 G CA -0.236 44.866 45.100 0.003 0.000 0.650 123 G HN 0.367 nan 8.290 nan 0.000 0.529 124 E N -0.459 119.744 120.200 0.005 0.000 2.452 124 E HA 0.452 4.760 4.350 -0.071 0.000 0.261 124 E C 0.246 176.857 176.600 0.018 0.000 0.987 124 E CA 0.002 56.415 56.400 0.022 0.000 0.926 124 E CB 1.039 30.803 29.700 0.106 0.000 0.934 124 E HN 0.541 nan 8.360 nan 0.000 0.452 125 L N 2.177 123.399 121.223 -0.001 0.000 2.333 125 L HA 0.783 5.081 4.340 -0.071 0.000 0.280 125 L C -0.077 176.734 176.870 -0.099 0.000 1.004 125 L CA 0.107 54.905 54.840 -0.069 0.000 0.820 125 L CB 1.454 43.519 42.059 0.010 0.000 1.247 125 L HN 0.510 nan 8.230 nan 0.000 0.416 126 G N 2.855 111.518 108.800 -0.229 0.000 2.682 126 G HA2 0.870 4.787 3.960 -0.071 0.000 0.303 126 G HA3 0.870 4.787 3.960 -0.071 0.000 0.303 126 G C -2.077 172.669 174.900 -0.256 0.000 1.341 126 G CA -0.264 44.693 45.100 -0.237 0.000 0.784 126 G HN 1.067 nan 8.290 nan 0.000 0.497 127 A N -0.935 121.714 122.820 -0.285 0.000 2.517 127 A HA 0.663 4.940 4.320 -0.071 0.000 0.297 127 A C -1.940 175.522 177.584 -0.204 0.000 1.050 127 A CA -0.478 51.443 52.037 -0.192 0.000 0.694 127 A CB 1.874 20.813 19.000 -0.103 0.000 1.277 127 A HN 1.646 nan 8.150 nan 0.000 0.400 128 L N 1.996 123.153 121.223 -0.110 0.000 2.295 128 L HA 0.691 4.988 4.340 -0.071 0.000 0.281 128 L C -0.398 176.452 176.870 -0.033 0.000 1.018 128 L CA 0.242 55.065 54.840 -0.029 0.000 0.841 128 L CB 1.305 43.386 42.059 0.036 0.000 1.218 128 L HN 0.525 nan 8.230 nan 0.000 0.424 129 S N 5.650 121.369 115.700 0.032 0.000 2.462 129 S HA 0.786 5.214 4.470 -0.071 0.000 0.294 129 S C -0.676 174.005 174.600 0.135 0.000 1.144 129 S CA -0.396 57.921 58.200 0.195 0.000 1.088 129 S CB 1.075 64.550 63.200 0.459 0.000 1.009 129 S HN 0.493 nan 8.310 nan 0.000 0.484 130 L N 2.786 123.979 121.223 -0.049 0.000 2.406 130 L HA 0.538 4.836 4.340 -0.071 0.000 0.272 130 L C -0.035 176.754 176.870 -0.134 0.000 0.980 130 L CA -0.403 54.297 54.840 -0.234 0.000 0.831 130 L CB 2.091 43.541 42.059 -1.014 0.000 1.253 130 L HN 0.658 nan 8.230 nan 0.000 0.406 131 S N 2.869 118.713 115.700 0.240 0.000 2.451 131 S HA 0.832 5.259 4.470 -0.071 0.000 0.301 131 S C -0.545 174.285 174.600 0.383 0.000 1.116 131 S CA -0.648 57.694 58.200 0.236 0.000 1.093 131 S CB 1.578 65.012 63.200 0.389 0.000 1.017 131 S HN 0.274 nan 8.310 nan 0.000 0.482 132 V N 3.367 123.454 119.914 0.289 0.000 2.435 132 V HA 0.451 4.528 4.120 -0.071 0.000 0.290 132 V C 0.207 176.426 176.094 0.209 0.000 1.030 132 V CA -0.859 61.529 62.300 0.148 0.000 0.881 132 V CB 1.205 33.057 31.823 0.048 0.000 0.983 132 V HN 0.950 nan 8.190 nan 0.000 0.445 133 E N 2.967 123.249 120.200 0.137 0.000 2.299 133 E HA 0.576 4.883 4.350 -0.071 0.000 0.272 133 E C -0.071 176.658 176.600 0.215 0.000 1.043 133 E CA 0.031 56.529 56.400 0.163 0.000 0.895 133 E CB 1.308 31.058 29.700 0.083 0.000 1.011 133 E HN 0.908 nan 8.360 nan 0.000 0.432 134 A N 3.162 126.128 122.820 0.245 0.000 2.594 134 A HA 0.231 4.508 4.320 -0.071 0.000 0.295 134 A C 0.309 177.941 177.584 0.080 0.000 1.071 134 A CA -0.669 51.441 52.037 0.122 0.000 0.685 134 A CB 1.229 20.145 19.000 -0.140 0.000 1.285 134 A HN 0.656 nan 8.150 nan 0.000 0.405 135 E N 0.186 120.382 120.200 -0.007 0.000 2.106 135 E HA -0.111 4.196 4.350 -0.071 0.000 0.192 135 E C 0.133 176.728 176.600 -0.009 0.000 0.984 135 E CA 1.667 58.072 56.400 0.009 0.000 0.806 135 E CB -0.041 29.646 29.700 -0.022 0.000 0.750 135 E HN 0.735 nan 8.360 nan 0.000 0.458 136 N N -2.000 116.575 118.700 -0.208 0.000 2.927 136 N HA 0.073 4.770 4.740 -0.071 0.000 0.248 136 N C -0.035 175.112 175.510 -0.605 0.000 1.443 136 N CA -0.740 52.174 53.050 -0.226 0.000 0.870 136 N CB 0.716 39.142 38.487 -0.102 0.000 1.444 136 N HN -0.245 nan 8.380 nan 0.000 0.519 137 R N -0.223 120.065 120.500 -0.353 0.000 2.103 137 R HA -0.179 4.118 4.340 -0.071 0.000 0.242 137 R C 1.561 177.690 176.300 -0.286 0.000 1.142 137 R CA 2.193 58.125 56.100 -0.280 0.000 0.960 137 R CB -0.757 29.563 30.300 0.034 0.000 0.858 137 R HN 0.696 nan 8.270 nan 0.000 0.439 138 A N 1.601 124.282 122.820 -0.231 0.000 1.873 138 A HA -0.273 4.004 4.320 -0.071 0.000 0.218 138 A C 1.983 179.369 177.584 -0.329 0.000 1.193 138 A CA 2.045 53.949 52.037 -0.222 0.000 0.629 138 A CB -0.686 18.213 19.000 -0.168 0.000 0.826 138 A HN 0.750 nan 8.150 nan 0.000 0.447 139 E N -0.394 119.539 120.200 -0.446 0.000 2.216 139 E HA 0.180 4.488 4.350 -0.071 0.000 0.192 139 E C 1.889 177.926 176.600 -0.939 0.000 0.988 139 E CA 0.895 56.854 56.400 -0.734 0.000 0.834 139 E CB -0.372 28.861 29.700 -0.779 0.000 0.772 139 E HN 0.457 nan 8.360 nan 0.000 0.479 140 A N 1.934 124.374 122.820 -0.633 0.000 1.883 140 A HA -0.259 4.018 4.320 -0.071 0.000 0.217 140 A C 1.953 179.416 177.584 -0.200 0.000 1.186 140 A CA 1.921 53.724 52.037 -0.390 0.000 0.624 140 A CB -0.961 17.736 19.000 -0.505 0.000 0.822 140 A HN 0.405 nan 8.150 nan 0.000 0.444 141 N N -1.309 117.262 118.700 -0.216 0.000 2.142 141 N HA -0.147 4.550 4.740 -0.071 0.000 0.186 141 N C 2.079 177.521 175.510 -0.114 0.000 1.023 141 N CA 1.043 54.012 53.050 -0.136 0.000 0.852 141 N CB -0.149 38.240 38.487 -0.164 0.000 0.998 141 N HN 0.492 nan 8.380 nan 0.000 0.424 142 R N 0.381 120.765 120.500 -0.192 0.000 2.083 142 R HA -0.118 4.180 4.340 -0.071 0.000 0.237 142 R C 1.612 177.925 176.300 0.022 0.000 1.137 142 R CA 1.385 57.407 56.100 -0.130 0.000 0.951 142 R CB -0.152 30.017 30.300 -0.218 0.000 0.851 142 R HN 0.125 nan 8.270 nan 0.000 0.434 143 F N 0.427 120.328 119.950 -0.081 0.000 2.126 143 F HA -0.180 4.330 4.527 -0.029 0.000 0.299 143 F C 2.274 178.033 175.800 -0.068 0.000 1.096 143 F CA 1.208 59.143 58.000 -0.108 0.000 1.255 143 F CB -0.711 38.179 39.000 -0.183 0.000 0.997 143 F HN 0.061 nan 8.300 nan 0.000 0.479 144 M N -0.679 119.038 119.600 0.194 0.000 2.156 144 M HA -0.168 4.269 4.480 -0.071 0.000 0.264 144 M C 2.178 178.642 176.300 0.272 0.000 1.067 144 M CA 1.429 56.901 55.300 0.286 0.000 1.131 144 M CB -0.551 32.280 32.600 0.386 0.000 1.368 144 M HN 0.123 nan 8.290 nan 0.000 0.416 145 E N 0.519 120.820 120.200 0.169 0.000 2.110 145 E HA -0.186 4.121 4.350 -0.071 0.000 0.193 145 E C 1.937 178.625 176.600 0.147 0.000 0.988 145 E CA 1.698 58.182 56.400 0.140 0.000 0.804 145 E CB 0.101 29.829 29.700 0.047 0.000 0.745 145 E HN 0.492 nan 8.360 nan 0.000 0.458 146 S N -0.278 115.501 115.700 0.132 0.000 2.442 146 S HA -0.129 4.299 4.470 -0.071 0.000 0.236 146 S C 1.776 176.455 174.600 0.132 0.000 1.007 146 S CA 1.163 59.432 58.200 0.116 0.000 0.965 146 S CB 0.038 63.302 63.200 0.107 0.000 0.773 146 S HN 0.276 nan 8.310 nan 0.000 0.504 147 V N -2.464 117.558 119.914 0.179 0.000 3.477 147 V HA 0.463 4.541 4.120 -0.071 0.000 0.297 147 V C 1.598 177.848 176.094 0.260 0.000 1.433 147 V CA -0.005 62.420 62.300 0.209 0.000 1.052 147 V CB -0.214 31.749 31.823 0.233 0.000 0.895 147 V HN 0.298 nan 8.190 nan 0.000 0.438 148 L N 1.864 123.254 121.223 0.278 0.000 2.012 148 L HA 0.064 4.361 4.340 -0.071 0.000 0.210 148 L C -0.092 177.000 176.870 0.370 0.000 1.073 148 L CA 2.774 57.819 54.840 0.341 0.000 0.748 148 L CB -1.408 40.888 42.059 0.396 0.000 0.891 148 L HN 0.280 nan 8.230 nan 0.000 0.431 149 P HA -0.102 nan 4.420 nan 0.000 0.217 149 P C 1.585 179.056 177.300 0.284 0.000 1.150 149 P CA 1.798 65.051 63.100 0.256 0.000 0.832 149 P CB -0.171 31.619 31.700 0.150 0.000 0.787 150 T N 0.029 114.745 114.554 0.270 0.000 2.708 150 T HA -0.113 4.195 4.350 -0.071 0.000 0.266 150 T C 1.756 176.649 174.700 0.323 0.000 1.037 150 T CA 1.129 63.421 62.100 0.321 0.000 1.146 150 T CB -1.009 68.025 68.868 0.276 0.000 0.865 150 T HN 0.061 nan 8.240 nan 0.000 0.435 151 L N -0.535 120.848 121.223 0.267 0.000 2.079 151 L HA -0.112 4.186 4.340 -0.071 0.000 0.210 151 L C 2.605 179.560 176.870 0.142 0.000 1.081 151 L CA 1.251 56.190 54.840 0.165 0.000 0.752 151 L CB -0.494 41.618 42.059 0.090 0.000 0.896 151 L HN 0.428 nan 8.230 nan 0.000 0.433 152 W N 0.749 122.083 121.300 0.056 0.000 2.388 152 W HA -0.155 4.460 4.660 -0.075 0.000 0.294 152 W C 2.445 178.958 176.519 -0.010 0.000 1.212 152 W CA 1.290 58.652 57.345 0.028 0.000 1.271 152 W CB -0.177 29.312 29.460 0.048 0.000 1.126 152 W HN 0.177 nan 8.180 nan 0.000 0.535 153 M N -0.566 119.180 119.600 0.242 0.000 2.123 153 M HA -0.216 4.222 4.480 -0.071 0.000 0.263 153 M C 2.168 178.357 176.300 -0.185 0.000 1.069 153 M CA 1.128 56.440 55.300 0.019 0.000 1.133 153 M CB -1.132 31.468 32.600 0.000 0.000 1.356 153 M HN -0.137 nan 8.290 nan 0.000 0.415 154 L N 1.812 122.921 121.223 -0.190 0.000 2.013 154 L HA -0.250 4.048 4.340 -0.071 0.000 0.212 154 L C 2.334 179.206 176.870 0.004 0.000 1.073 154 L CA 2.229 57.002 54.840 -0.112 0.000 0.753 154 L CB -0.697 41.453 42.059 0.151 0.000 0.890 154 L HN 0.286 nan 8.230 nan 0.000 0.432 155 K N -1.519 118.888 120.400 0.010 0.000 2.097 155 K HA -0.149 4.129 4.320 -0.071 0.000 0.206 155 K C 1.710 178.352 176.600 0.071 0.000 1.049 155 K CA 1.847 58.156 56.287 0.035 0.000 0.933 155 K CB -0.810 31.652 32.500 -0.063 0.000 0.717 155 K HN 0.296 nan 8.250 nan 0.000 0.442 156 D N -0.120 120.288 120.400 0.013 0.000 2.123 156 D HA -0.090 4.507 4.640 -0.071 0.000 0.200 156 D C 1.789 178.051 176.300 -0.062 0.000 0.976 156 D CA 1.047 55.028 54.000 -0.032 0.000 0.831 156 D CB -0.278 40.466 40.800 -0.093 0.000 0.974 156 D HN 0.230 nan 8.370 nan 0.000 0.469 157 Y N 1.419 121.674 120.300 -0.075 0.000 2.181 157 Y HA -0.129 4.377 4.550 -0.072 0.000 0.288 157 Y C 2.479 178.430 175.900 0.086 0.000 1.146 157 Y CA 1.168 59.246 58.100 -0.038 0.000 1.164 157 Y CB -0.531 37.826 38.460 -0.172 0.000 0.982 157 Y HN -0.075 nan 8.280 nan 0.000 0.515 158 A N -0.413 122.561 122.820 0.256 0.000 1.902 158 A HA -0.170 4.108 4.320 -0.071 0.000 0.217 158 A C 2.166 180.016 177.584 0.443 0.000 1.181 158 A CA 1.594 53.809 52.037 0.297 0.000 0.623 158 A CB -1.036 18.084 19.000 0.200 0.000 0.818 158 A HN 0.414 nan 8.150 nan 0.000 0.443 159 L N -0.446 121.029 121.223 0.420 0.000 2.017 159 L HA -0.173 4.124 4.340 -0.071 0.000 0.208 159 L C 2.436 179.456 176.870 0.249 0.000 1.073 159 L CA 2.793 57.871 54.840 0.397 0.000 0.745 159 L CB -0.918 41.270 42.059 0.214 0.000 0.894 159 L HN 0.462 nan 8.230 nan 0.000 0.432 160 Q N -1.002 118.897 119.800 0.166 0.000 2.079 160 Q HA -0.169 4.128 4.340 -0.071 0.000 0.200 160 Q C 2.512 178.583 176.000 0.118 0.000 0.974 160 Q CA 2.108 57.975 55.803 0.106 0.000 0.840 160 Q CB -0.437 28.330 28.738 0.048 0.000 0.898 160 Q HN 0.589 nan 8.270 nan 0.000 0.430 161 S N -1.195 114.619 115.700 0.190 0.000 2.357 161 S HA -0.040 4.387 4.470 -0.071 0.000 0.221 161 S C 1.864 176.430 174.600 -0.055 0.000 1.031 161 S CA 1.218 59.528 58.200 0.183 0.000 0.982 161 S CB -0.771 62.692 63.200 0.438 0.000 0.853 161 S HN 0.631 nan 8.310 nan 0.000 0.458 162 G N 0.708 109.464 108.800 -0.074 0.000 2.432 162 G HA2 -0.019 3.898 3.960 -0.071 0.000 0.219 162 G HA3 -0.019 3.898 3.960 -0.071 0.000 0.219 162 G C 1.625 176.294 174.900 -0.386 0.000 1.135 162 G CA 0.912 45.649 45.100 -0.605 0.000 0.767 162 G HN 0.657 nan 8.290 nan 0.000 0.550 163 A N 0.908 123.681 122.820 -0.079 0.000 1.940 163 A HA 0.100 4.377 4.320 -0.071 0.000 0.219 163 A C 2.673 180.184 177.584 -0.122 0.000 1.176 163 A CA 2.158 54.178 52.037 -0.028 0.000 0.631 163 A CB -0.965 18.101 19.000 0.110 0.000 0.814 163 A HN 0.506 nan 8.150 nan 0.000 0.446 164 G N -0.576 108.129 108.800 -0.159 0.000 2.408 164 G HA2 -0.063 3.854 3.960 -0.071 0.000 0.217 164 G HA3 -0.063 3.854 3.960 -0.071 0.000 0.217 164 G C 1.481 176.199 174.900 -0.304 0.000 1.150 164 G CA 1.092 46.096 45.100 -0.160 0.000 0.776 164 G HN 0.487 nan 8.290 nan 0.000 0.542 165 L N 1.121 122.039 121.223 -0.509 0.000 2.109 165 L HA 0.285 4.582 4.340 -0.071 0.000 0.207 165 L C 3.014 179.337 176.870 -0.911 0.000 1.086 165 L CA 1.933 56.388 54.840 -0.642 0.000 0.760 165 L CB -0.490 41.043 42.059 -0.877 0.000 0.910 165 L HN 0.205 nan 8.230 nan 0.000 0.437 166 A N -1.196 120.789 122.820 -1.391 0.000 1.902 166 A HA -0.013 4.264 4.320 -0.071 0.000 0.217 166 A C 0.668 177.461 177.584 -1.319 0.000 1.181 166 A CA 1.266 51.988 52.037 -2.192 0.000 0.623 166 A CB -0.564 17.033 19.000 -2.339 0.000 0.818 166 A HN 0.362 nan 8.150 nan 0.000 0.443 167 F N 0.000 119.710 119.950 -0.400 0.000 2.286 167 F HA 0.000 4.484 4.527 -0.071 0.000 0.279 167 F CA 0.000 57.868 58.000 -0.219 0.000 1.383 167 F CB 0.000 38.901 39.000 -0.165 0.000 1.145 167 F HN 0.000 nan 8.300 nan 0.000 0.574