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 2owe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRMYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.354 176.300 0.091 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.667 32.600 0.112 0.000 1.302 2 E N 4.819 125.061 120.200 0.069 0.000 2.328 2 E HA 0.438 4.790 4.350 0.003 0.000 0.265 2 E C -1.564 175.079 176.600 0.071 0.000 1.057 2 E CA 0.149 56.576 56.400 0.044 0.000 0.916 2 E CB 0.499 30.248 29.700 0.082 0.000 0.993 2 E HN 0.743 nan 8.360 nan 0.000 0.446 3 L N 5.349 126.565 121.223 -0.012 0.000 2.385 3 L HA 0.413 4.755 4.340 0.003 0.000 0.273 3 L C -1.074 175.734 176.870 -0.104 0.000 0.990 3 L CA -0.991 53.864 54.840 0.025 0.000 0.821 3 L CB 1.325 43.387 42.059 0.004 0.000 1.279 3 L HN 0.626 nan 8.230 nan 0.000 0.412 4 W N 4.631 125.904 121.300 -0.046 0.000 2.335 4 W HA 0.536 5.197 4.660 0.001 0.000 0.307 4 W C -0.587 175.837 176.519 -0.159 0.000 1.117 4 W CA -0.208 57.078 57.345 -0.098 0.000 1.228 4 W CB 0.954 30.335 29.460 -0.132 0.000 1.240 4 W HN 0.165 nan 8.180 nan 0.000 0.468 5 L N 5.074 126.309 121.223 0.020 0.000 2.280 5 L HA 0.534 4.875 4.340 0.003 0.000 0.287 5 L C -0.357 176.479 176.870 -0.057 0.000 1.023 5 L CA -1.113 53.700 54.840 -0.044 0.000 0.819 5 L CB 0.638 42.670 42.059 -0.045 0.000 1.212 5 L HN 0.010 nan 8.230 nan 0.000 0.420 6 V N 3.818 123.637 119.914 -0.158 0.000 2.370 6 V HA 0.380 4.502 4.120 0.003 0.000 0.283 6 V C 0.255 176.303 176.094 -0.076 0.000 1.023 6 V CA -0.641 61.571 62.300 -0.147 0.000 0.857 6 V CB 1.709 33.304 31.823 -0.380 0.000 0.985 6 V HN 0.711 nan 8.190 nan 0.000 0.443 7 R N 3.365 123.830 120.500 -0.058 0.000 2.308 7 R HA 0.330 4.672 4.340 0.003 0.000 0.305 7 R C 0.175 176.408 176.300 -0.111 0.000 1.053 7 R CA -0.622 55.400 56.100 -0.131 0.000 0.957 7 R CB 0.583 30.801 30.300 -0.136 0.000 1.022 7 R HN 0.991 nan 8.270 nan 0.000 0.461 8 H N 1.682 120.744 119.070 -0.014 0.000 2.836 8 H HA 0.232 4.790 4.556 0.003 0.000 0.368 8 H C 0.581 175.930 175.328 0.034 0.000 1.164 8 H CA -0.049 56.004 56.048 0.009 0.000 1.425 8 H CB 0.211 29.939 29.762 -0.057 0.000 1.414 8 H HN 0.732 nan 8.280 nan 0.000 0.614 9 G N 0.118 109.072 108.800 0.256 0.000 2.716 9 G HA2 0.033 3.995 3.960 0.003 0.000 0.251 9 G HA3 0.033 3.995 3.960 0.003 0.000 0.251 9 G C -0.399 174.654 174.900 0.254 0.000 1.224 9 G CA -0.392 44.817 45.100 0.182 0.000 0.891 9 G HN 0.957 nan 8.290 nan 0.000 0.561 10 E N -0.889 119.400 120.200 0.148 0.000 2.442 10 E HA 0.222 4.573 4.350 0.003 0.000 0.262 10 E C 0.460 177.130 176.600 0.118 0.000 1.004 10 E CA 0.258 56.740 56.400 0.137 0.000 0.928 10 E CB 0.309 30.061 29.700 0.086 0.000 0.937 10 E HN 0.523 nan 8.360 nan 0.000 0.446 11 T N 1.311 115.941 114.554 0.126 0.000 2.926 11 T HA 0.206 4.557 4.350 0.003 0.000 0.289 11 T C 0.820 175.567 174.700 0.079 0.000 1.054 11 T CA -0.915 61.215 62.100 0.050 0.000 1.015 11 T CB 1.164 70.032 68.868 -0.000 0.000 1.167 11 T HN 0.463 nan 8.240 nan 0.000 0.526 12 L N -0.006 121.239 121.223 0.037 0.000 2.079 12 L HA 0.104 4.446 4.340 0.003 0.000 0.210 12 L C 1.853 178.900 176.870 0.295 0.000 1.081 12 L CA 1.832 56.747 54.840 0.124 0.000 0.752 12 L CB -0.965 41.155 42.059 0.100 0.000 0.896 12 L HN 0.777 nan 8.230 nan 0.000 0.433 13 W N -0.015 121.315 121.300 0.050 0.000 2.519 13 W HA -0.037 4.625 4.660 0.002 0.000 0.266 13 W C 2.366 178.912 176.519 0.045 0.000 1.253 13 W CA 0.991 58.365 57.345 0.048 0.000 1.274 13 W CB -1.385 28.109 29.460 0.057 0.000 1.114 13 W HN 0.338 nan 8.180 nan 0.000 0.596 14 N N -0.381 118.493 118.700 0.290 0.000 2.309 14 N HA -0.124 4.617 4.740 0.003 0.000 0.182 14 N C 1.855 177.433 175.510 0.113 0.000 1.018 14 N CA 0.962 54.121 53.050 0.182 0.000 0.876 14 N CB -0.187 38.406 38.487 0.176 0.000 0.972 14 N HN 0.063 nan 8.380 nan 0.000 0.434 15 R N 0.959 121.535 120.500 0.126 0.000 2.075 15 R HA 0.051 4.392 4.340 0.003 0.000 0.226 15 R C 0.997 177.340 176.300 0.072 0.000 1.114 15 R CA 0.950 57.101 56.100 0.085 0.000 0.972 15 R CB 0.209 30.562 30.300 0.089 0.000 0.869 15 R HN 0.261 nan 8.270 nan 0.000 0.437 16 E N -0.649 119.613 120.200 0.102 0.000 2.476 16 E HA 0.085 4.436 4.350 0.003 0.000 0.191 16 E C 0.100 176.713 176.600 0.021 0.000 1.064 16 E CA 0.290 56.727 56.400 0.062 0.000 0.866 16 E CB 0.634 30.380 29.700 0.077 0.000 0.952 16 E HN 0.501 nan 8.360 nan 0.000 0.492 17 G N 2.382 111.192 108.800 0.018 0.000 2.351 17 G HA2 -0.324 3.638 3.960 0.003 0.000 0.297 17 G HA3 -0.324 3.638 3.960 0.003 0.000 0.297 17 G C -0.295 174.596 174.900 -0.015 0.000 1.054 17 G CA 0.183 45.271 45.100 -0.020 0.000 1.123 17 G HN 0.135 nan 8.290 nan 0.000 0.512 18 R N -0.632 119.839 120.500 -0.047 0.000 2.599 18 R HA 0.488 4.830 4.340 0.003 0.000 0.295 18 R C 0.741 176.975 176.300 -0.110 0.000 0.963 18 R CA -1.077 54.904 56.100 -0.198 0.000 0.883 18 R CB 1.332 31.278 30.300 -0.589 0.000 1.171 18 R HN 0.253 nan 8.270 nan 0.000 0.450 19 L N 4.024 125.113 121.223 -0.223 0.000 2.513 19 L HA 0.050 4.392 4.340 0.003 0.000 0.272 19 L C -0.324 176.554 176.870 0.014 0.000 1.187 19 L CA 0.112 54.740 54.840 -0.354 0.000 0.895 19 L CB 0.059 41.596 42.059 -0.869 0.000 1.147 19 L HN 0.308 nan 8.230 nan 0.000 0.483 20 L N 3.890 125.298 121.223 0.308 0.000 2.342 20 L HA 0.628 4.970 4.340 0.003 0.000 0.276 20 L C 0.152 177.419 176.870 0.662 0.000 0.997 20 L CA 0.299 55.496 54.840 0.594 0.000 0.838 20 L CB 1.318 43.694 42.059 0.528 0.000 1.224 20 L HN 0.551 nan 8.230 nan 0.000 0.416 21 G N 3.005 112.210 108.800 0.675 0.000 2.487 21 G HA2 0.047 4.009 3.960 0.003 0.000 0.212 21 G HA3 0.047 4.009 3.960 0.003 0.000 0.212 21 G C -0.096 175.066 174.900 0.438 0.000 1.988 21 G CA 0.101 45.469 45.100 0.446 0.000 0.724 21 G HN 0.576 nan 8.290 nan 0.000 0.755 22 W N 2.272 123.633 121.300 0.102 0.000 3.197 22 W HA 0.372 5.033 4.660 0.002 0.000 0.274 22 W C 0.637 177.154 176.519 -0.004 0.000 1.297 22 W CA -0.631 56.687 57.345 -0.045 0.000 1.662 22 W CB -0.849 28.457 29.460 -0.257 0.000 1.106 22 W HN -0.040 nan 8.180 nan 0.000 0.663 23 T N 1.641 116.374 114.554 0.297 0.000 2.867 23 T HA -0.087 4.264 4.350 0.003 0.000 0.297 23 T C 0.139 174.839 174.700 -0.000 0.000 0.989 23 T CA 0.296 62.480 62.100 0.141 0.000 1.159 23 T CB 0.662 69.613 68.868 0.139 0.000 0.928 23 T HN -0.183 nan 8.240 nan 0.000 0.538 24 D N 3.817 124.188 120.400 -0.048 0.000 2.801 24 D HA 0.172 4.813 4.640 0.003 0.000 0.232 24 D C 0.176 176.384 176.300 -0.155 0.000 1.128 24 D CA -0.076 53.869 54.000 -0.091 0.000 1.003 24 D CB -0.381 40.373 40.800 -0.077 0.000 1.110 24 D HN 0.455 nan 8.370 nan 0.000 0.477 25 L N 2.215 123.300 121.223 -0.231 0.000 2.417 25 L HA 0.295 4.637 4.340 0.003 0.000 0.268 25 L C -1.660 175.083 176.870 -0.213 0.000 1.158 25 L CA -1.347 53.314 54.840 -0.298 0.000 0.819 25 L CB 0.909 42.676 42.059 -0.486 0.000 1.112 25 L HN 0.089 nan 8.230 nan 0.000 0.458 26 P HA 0.245 nan 4.420 nan 0.000 0.280 26 P C -0.827 176.404 177.300 -0.115 0.000 1.272 26 P CA -0.655 62.367 63.100 -0.131 0.000 0.819 26 P CB 1.118 32.757 31.700 -0.101 0.000 1.122 27 L N 0.499 121.672 121.223 -0.084 0.000 2.436 27 L HA 0.239 4.581 4.340 0.003 0.000 0.265 27 L C 1.614 178.468 176.870 -0.027 0.000 1.168 27 L CA -0.280 54.534 54.840 -0.044 0.000 0.815 27 L CB 0.213 42.258 42.059 -0.023 0.000 1.109 27 L HN 0.498 nan 8.230 nan 0.000 0.462 28 T N -1.319 113.233 114.554 -0.002 0.000 2.770 28 T HA 0.342 4.694 4.350 0.003 0.000 0.281 28 T C 1.141 175.845 174.700 0.007 0.000 0.981 28 T CA -0.169 61.933 62.100 0.004 0.000 0.955 28 T CB 1.229 70.110 68.868 0.022 0.000 1.060 28 T HN 0.625 nan 8.240 nan 0.000 0.531 29 A N -0.002 122.823 122.820 0.008 0.000 1.933 29 A HA -0.058 4.264 4.320 0.003 0.000 0.218 29 A C 2.259 179.852 177.584 0.015 0.000 1.175 29 A CA 1.947 53.989 52.037 0.008 0.000 0.628 29 A CB -1.172 17.833 19.000 0.008 0.000 0.814 29 A HN 0.947 nan 8.150 nan 0.000 0.444 30 E N 0.116 120.329 120.200 0.021 0.000 2.106 30 E HA -0.015 4.337 4.350 0.003 0.000 0.192 30 E C 1.958 178.578 176.600 0.034 0.000 0.984 30 E CA 1.389 57.805 56.400 0.027 0.000 0.806 30 E CB -0.815 28.902 29.700 0.030 0.000 0.750 30 E HN 0.389 nan 8.360 nan 0.000 0.458 31 G N 0.528 109.351 108.800 0.038 0.000 2.442 31 G HA2 -0.289 3.672 3.960 0.003 0.000 0.219 31 G HA3 -0.289 3.672 3.960 0.003 0.000 0.219 31 G C 1.416 176.341 174.900 0.041 0.000 1.141 31 G CA 0.888 46.018 45.100 0.051 0.000 0.763 31 G HN 0.355 nan 8.290 nan 0.000 0.554 32 E N 0.520 120.734 120.200 0.023 0.000 2.072 32 E HA -0.003 4.348 4.350 0.003 0.000 0.191 32 E C 2.956 179.568 176.600 0.020 0.000 0.985 32 E CA 0.641 57.050 56.400 0.014 0.000 0.801 32 E CB -0.171 29.530 29.700 0.001 0.000 0.750 32 E HN 0.409 nan 8.360 nan 0.000 0.452 33 A N 1.398 124.232 122.820 0.022 0.000 1.933 33 A HA -0.268 4.054 4.320 0.003 0.000 0.218 33 A C 2.062 179.666 177.584 0.033 0.000 1.175 33 A CA 1.477 53.528 52.037 0.023 0.000 0.628 33 A CB -0.452 18.561 19.000 0.021 0.000 0.814 33 A HN 0.174 nan 8.150 nan 0.000 0.444 34 Q N -0.718 119.106 119.800 0.041 0.000 2.084 34 Q HA -0.080 4.262 4.340 0.003 0.000 0.202 34 Q C 2.419 178.457 176.000 0.063 0.000 0.978 34 Q CA 1.439 57.272 55.803 0.051 0.000 0.844 34 Q CB -0.385 28.387 28.738 0.056 0.000 0.898 34 Q HN 0.693 nan 8.270 nan 0.000 0.426 35 A N 1.083 123.941 122.820 0.063 0.000 1.902 35 A HA -0.185 4.137 4.320 0.003 0.000 0.217 35 A C 1.960 179.585 177.584 0.069 0.000 1.181 35 A CA 1.257 53.339 52.037 0.074 0.000 0.623 35 A CB -0.348 18.679 19.000 0.045 0.000 0.818 35 A HN 0.200 nan 8.150 nan 0.000 0.443 36 R N -0.798 119.728 120.500 0.044 0.000 2.115 36 R HA -0.026 4.316 4.340 0.003 0.000 0.230 36 R C 2.214 178.540 176.300 0.045 0.000 1.111 36 R CA 1.168 57.290 56.100 0.037 0.000 0.976 36 R CB -0.236 30.076 30.300 0.020 0.000 0.870 36 R HN 0.443 nan 8.270 nan 0.000 0.445 37 R N 0.456 120.985 120.500 0.048 0.000 2.285 37 R HA -0.029 4.313 4.340 0.003 0.000 0.213 37 R C 1.864 178.200 176.300 0.059 0.000 1.068 37 R CA 0.701 56.828 56.100 0.046 0.000 1.004 37 R CB -0.059 30.266 30.300 0.042 0.000 0.873 37 R HN 0.242 nan 8.270 nan 0.000 0.467 38 L N 0.413 121.687 121.223 0.086 0.000 2.418 38 L HA 0.003 4.345 4.340 0.003 0.000 0.218 38 L C 1.023 177.971 176.870 0.131 0.000 1.125 38 L CA 0.385 55.294 54.840 0.114 0.000 0.835 38 L CB -0.112 42.050 42.059 0.171 0.000 0.953 38 L HN -0.009 nan 8.230 nan 0.000 0.454 39 K N 0.729 121.193 120.400 0.107 0.000 2.419 39 K HA 0.146 4.467 4.320 0.003 0.000 0.282 39 K C 1.049 177.663 176.600 0.024 0.000 1.056 39 K CA 0.874 57.205 56.287 0.073 0.000 1.035 39 K CB 0.209 32.726 32.500 0.029 0.000 0.921 39 K HN 0.225 nan 8.250 nan 0.000 0.472 40 G N 2.680 111.480 108.800 -0.001 0.000 2.241 40 G HA2 -0.354 3.608 3.960 0.003 0.000 0.244 40 G HA3 -0.354 3.608 3.960 0.003 0.000 0.244 40 G C 0.761 175.648 174.900 -0.022 0.000 0.998 40 G CA 0.358 45.440 45.100 -0.029 0.000 0.621 40 G HN 0.740 nan 8.290 nan 0.000 0.519 41 A N -0.324 122.495 122.820 -0.001 0.000 2.081 41 A HA 0.706 5.027 4.320 0.003 0.000 0.214 41 A C 1.149 178.673 177.584 -0.101 0.000 1.158 41 A CA 0.843 52.867 52.037 -0.021 0.000 0.724 41 A CB 0.080 19.087 19.000 0.011 0.000 0.826 41 A HN 0.629 nan 8.150 nan 0.000 0.463 42 L N 0.614 121.778 121.223 -0.098 0.000 2.343 42 L HA 0.382 4.723 4.340 0.003 0.000 0.275 42 L C -2.447 174.293 176.870 -0.215 0.000 1.056 42 L CA -2.274 52.387 54.840 -0.298 0.000 0.804 42 L CB 1.171 43.137 42.059 -0.156 0.000 1.203 42 L HN -0.012 nan 8.230 nan 0.000 0.440 43 P HA 0.043 nan 4.420 nan 0.000 0.268 43 P C -0.413 176.879 177.300 -0.012 0.000 1.205 43 P CA -0.100 62.874 63.100 -0.210 0.000 0.771 43 P CB 0.550 32.093 31.700 -0.261 0.000 0.858 44 S N 2.036 117.725 115.700 -0.018 0.000 3.544 44 S HA 0.121 4.593 4.470 0.003 0.000 0.227 44 S C 0.574 175.225 174.600 0.086 0.000 1.387 44 S CA -0.141 58.045 58.200 -0.024 0.000 1.182 44 S CB -1.247 61.865 63.200 -0.146 0.000 1.243 44 S HN 0.264 nan 8.310 nan 0.000 0.467 45 L N 1.928 123.264 121.223 0.188 0.000 2.456 45 L HA 0.371 4.713 4.340 0.003 0.000 0.257 45 L C -1.956 175.044 176.870 0.216 0.000 1.162 45 L CA -2.447 52.492 54.840 0.164 0.000 0.808 45 L CB -0.299 41.849 42.059 0.148 0.000 1.136 45 L HN 0.056 nan 8.230 nan 0.000 0.466 46 P HA 0.084 nan 4.420 nan 0.000 0.266 46 P C -1.084 176.231 177.300 0.026 0.000 1.195 46 P CA -0.087 63.044 63.100 0.051 0.000 0.768 46 P CB 0.592 32.297 31.700 0.008 0.000 0.838 47 A N 2.754 125.549 122.820 -0.043 0.000 2.340 47 A HA 0.790 5.112 4.320 0.003 0.000 0.331 47 A C -1.096 176.334 177.584 -0.256 0.000 1.140 47 A CA -0.435 51.601 52.037 -0.003 0.000 0.801 47 A CB 0.627 19.783 19.000 0.260 0.000 1.234 47 A HN 0.370 nan 8.150 nan 0.000 0.469 48 F N 0.313 120.424 119.950 0.268 0.000 2.563 48 F HA 0.753 5.282 4.527 0.002 0.000 0.316 48 F C 0.559 176.532 175.800 0.288 0.000 1.076 48 F CA -0.253 57.945 58.000 0.330 0.000 0.921 48 F CB 2.634 41.871 39.000 0.395 0.000 1.209 48 F HN 0.568 nan 8.300 nan 0.000 0.462 49 S N 0.562 116.511 115.700 0.415 0.000 2.556 49 S HA 0.528 5.000 4.470 0.003 0.000 0.271 49 S C -0.831 173.864 174.600 0.157 0.000 1.135 49 S CA -0.628 57.728 58.200 0.261 0.000 0.858 49 S CB 1.584 64.885 63.200 0.168 0.000 1.114 49 S HN 0.782 nan 8.310 nan 0.000 0.468 50 S N 1.069 116.839 115.700 0.116 0.000 2.584 50 S HA 0.132 4.604 4.470 0.003 0.000 0.270 50 S C 0.921 175.547 174.600 0.042 0.000 1.346 50 S CA 0.431 58.689 58.200 0.096 0.000 1.018 50 S CB 0.287 63.662 63.200 0.292 0.000 0.899 50 S HN 0.799 nan 8.310 nan 0.000 0.542 51 D N 2.632 123.014 120.400 -0.030 0.000 2.349 51 D HA 0.006 4.648 4.640 0.003 0.000 0.224 51 D C 0.526 176.778 176.300 -0.079 0.000 1.029 51 D CA 0.081 54.036 54.000 -0.076 0.000 0.879 51 D CB -0.446 40.276 40.800 -0.129 0.000 0.906 51 D HN 0.452 nan 8.370 nan 0.000 0.528 52 L N 0.921 122.120 121.223 -0.040 0.000 2.453 52 L HA 0.016 4.357 4.340 0.003 0.000 0.272 52 L C 1.792 178.639 176.870 -0.037 0.000 1.182 52 L CA -0.714 54.101 54.840 -0.041 0.000 0.858 52 L CB 0.885 42.961 42.059 0.028 0.000 1.120 52 L HN -0.092 nan 8.230 nan 0.000 0.474 53 L N 4.078 125.258 121.223 -0.072 0.000 2.010 53 L HA -0.276 4.066 4.340 0.003 0.000 0.219 53 L C 2.861 179.671 176.870 -0.100 0.000 1.077 53 L CA 2.136 56.925 54.840 -0.085 0.000 0.773 53 L CB -0.541 41.462 42.059 -0.093 0.000 0.892 53 L HN 0.779 nan 8.230 nan 0.000 0.436 54 R N -0.540 119.876 120.500 -0.139 0.000 2.127 54 R HA -0.133 4.209 4.340 0.003 0.000 0.238 54 R C 1.985 178.193 176.300 -0.154 0.000 1.134 54 R CA 1.486 57.459 56.100 -0.213 0.000 0.975 54 R CB -1.040 28.979 30.300 -0.468 0.000 0.865 54 R HN 0.451 nan 8.270 nan 0.000 0.447 55 A N 1.636 124.394 122.820 -0.103 0.000 1.874 55 A HA 0.008 4.330 4.320 0.003 0.000 0.214 55 A C 2.246 179.784 177.584 -0.075 0.000 1.189 55 A CA 0.705 52.716 52.037 -0.044 0.000 0.615 55 A CB -0.303 18.672 19.000 -0.041 0.000 0.830 55 A HN 0.274 nan 8.150 nan 0.000 0.443 56 R N -0.869 119.583 120.500 -0.080 0.000 2.083 56 R HA -0.174 4.168 4.340 0.003 0.000 0.237 56 R C 2.443 178.650 176.300 -0.156 0.000 1.137 56 R CA 1.762 57.793 56.100 -0.115 0.000 0.951 56 R CB -0.293 29.956 30.300 -0.085 0.000 0.851 56 R HN 0.413 nan 8.270 nan 0.000 0.434 57 R N 0.567 120.994 120.500 -0.122 0.000 2.081 57 R HA -0.076 4.266 4.340 0.003 0.000 0.235 57 R C 1.984 178.204 176.300 -0.132 0.000 1.131 57 R CA 2.070 58.103 56.100 -0.111 0.000 0.960 57 R CB -0.810 29.439 30.300 -0.084 0.000 0.856 57 R HN 0.112 nan 8.270 nan 0.000 0.436 58 T N 0.317 114.792 114.554 -0.132 0.000 2.708 58 T HA -0.101 4.250 4.350 0.003 0.000 0.266 58 T C 1.764 176.236 174.700 -0.380 0.000 1.037 58 T CA 1.535 63.564 62.100 -0.119 0.000 1.146 58 T CB -0.532 68.361 68.868 0.041 0.000 0.865 58 T HN 0.433 nan 8.240 nan 0.000 0.435 59 A N 1.456 123.796 122.820 -0.800 0.000 1.883 59 A HA -0.187 4.134 4.320 0.003 0.000 0.217 59 A C 2.215 179.504 177.584 -0.491 0.000 1.186 59 A CA 2.141 53.326 52.037 -1.420 0.000 0.624 59 A CB -0.747 17.526 19.000 -1.212 0.000 0.822 59 A HN 0.664 nan 8.150 nan 0.000 0.444 60 E N -0.047 119.982 120.200 -0.284 0.000 2.038 60 E HA -0.194 4.157 4.350 0.003 0.000 0.195 60 E C 1.871 178.422 176.600 -0.081 0.000 1.000 60 E CA 1.432 57.752 56.400 -0.134 0.000 0.803 60 E CB -0.285 29.349 29.700 -0.111 0.000 0.750 60 E HN 0.607 nan 8.360 nan 0.000 0.448 61 L N 0.239 121.414 121.223 -0.080 0.000 2.275 61 L HA -0.052 4.290 4.340 0.003 0.000 0.215 61 L C 2.384 179.262 176.870 0.014 0.000 1.119 61 L CA 0.678 55.500 54.840 -0.031 0.000 0.790 61 L CB -0.268 41.777 42.059 -0.022 0.000 0.919 61 L HN 0.224 nan 8.230 nan 0.000 0.443 62 A N -0.367 122.481 122.820 0.046 0.000 2.238 62 A HA 0.300 4.622 4.320 0.003 0.000 0.208 62 A C 1.705 179.429 177.584 0.233 0.000 1.177 62 A CA 0.738 52.900 52.037 0.207 0.000 0.804 62 A CB -0.341 18.882 19.000 0.371 0.000 0.823 62 A HN 0.505 nan 8.150 nan 0.000 0.482 63 G N -2.264 106.581 108.800 0.075 0.000 2.141 63 G HA2 -0.217 3.744 3.960 0.003 0.000 0.231 63 G HA3 -0.217 3.744 3.960 0.003 0.000 0.231 63 G C -0.129 174.627 174.900 -0.240 0.000 0.984 63 G CA 0.149 45.190 45.100 -0.099 0.000 0.660 63 G HN 0.311 nan 8.290 nan 0.000 0.525 64 F N 0.633 120.534 119.950 -0.082 0.000 2.483 64 F HA 0.733 5.261 4.527 0.002 0.000 0.329 64 F C 0.786 176.521 175.800 -0.107 0.000 1.064 64 F CA -0.890 57.072 58.000 -0.063 0.000 0.986 64 F CB 2.319 41.330 39.000 0.018 0.000 1.218 64 F HN -0.061 nan 8.300 nan 0.000 0.484 65 S N 2.719 118.490 115.700 0.118 0.000 2.269 65 S HA 0.341 4.813 4.470 0.003 0.000 0.194 65 S C -2.562 172.057 174.600 0.032 0.000 1.547 65 S CA -1.032 57.183 58.200 0.025 0.000 1.186 65 S CB 0.080 63.273 63.200 -0.011 0.000 1.069 65 S HN 0.272 nan 8.310 nan 0.000 0.473 66 P HA 0.374 nan 4.420 nan 0.000 0.276 66 P C -0.630 176.666 177.300 -0.006 0.000 1.244 66 P CA -0.669 62.446 63.100 0.024 0.000 0.801 66 P CB 0.809 32.550 31.700 0.069 0.000 1.006 67 R N 1.238 121.740 120.500 0.003 0.000 2.349 67 R HA 0.459 4.800 4.340 0.003 0.000 0.299 67 R C 0.226 176.554 176.300 0.046 0.000 1.027 67 R CA -0.643 55.472 56.100 0.026 0.000 0.958 67 R CB 0.515 30.899 30.300 0.141 0.000 1.047 67 R HN 0.402 nan 8.270 nan 0.000 0.468 68 M N 3.411 122.908 119.600 -0.171 0.000 2.146 68 M HA 0.250 4.731 4.480 0.003 0.000 0.357 68 M C -1.045 175.004 176.300 -0.419 0.000 1.261 68 M CA -0.260 54.941 55.300 -0.166 0.000 1.106 68 M CB 0.236 32.749 32.600 -0.145 0.000 1.612 68 M HN 0.491 nan 8.290 nan 0.000 0.470 69 Y N 3.367 123.688 120.300 0.035 0.000 2.346 69 Y HA 0.341 4.893 4.550 0.003 0.000 0.332 69 Y C -1.791 174.026 175.900 -0.139 0.000 0.985 69 Y CA -1.715 56.372 58.100 -0.022 0.000 1.112 69 Y CB 1.563 40.011 38.460 -0.019 0.000 1.170 69 Y HN 0.516 nan 8.280 nan 0.000 0.447 70 P HA -0.118 nan 4.420 nan 0.000 0.222 70 P C 0.643 177.883 177.300 -0.100 0.000 1.147 70 P CA 1.295 64.330 63.100 -0.108 0.000 0.790 70 P CB 0.459 32.076 31.700 -0.139 0.000 0.780 71 E N -0.704 119.445 120.200 -0.085 0.000 2.333 71 E HA -0.077 4.274 4.350 0.003 0.000 0.198 71 E C 1.426 177.868 176.600 -0.264 0.000 1.007 71 E CA 0.659 56.975 56.400 -0.140 0.000 0.845 71 E CB -0.742 28.901 29.700 -0.096 0.000 0.766 71 E HN 0.286 nan 8.360 nan 0.000 0.507 72 L N 0.329 121.359 121.223 -0.322 0.000 2.611 72 L HA 0.137 4.479 4.340 0.003 0.000 0.229 72 L C 0.710 177.626 176.870 0.075 0.000 1.137 72 L CA -0.235 54.472 54.840 -0.222 0.000 0.901 72 L CB 0.123 42.013 42.059 -0.282 0.000 1.098 72 L HN -0.051 nan 8.230 nan 0.000 0.456 73 R N 0.851 121.378 120.500 0.044 0.000 2.734 73 R HA 0.017 4.359 4.340 0.003 0.000 0.266 73 R C 0.455 176.841 176.300 0.143 0.000 1.044 73 R CA -0.178 55.931 56.100 0.016 0.000 1.128 73 R CB 0.570 30.783 30.300 -0.145 0.000 1.010 73 R HN -0.042 nan 8.270 nan 0.000 0.461 74 E N 1.871 121.929 120.200 -0.237 0.000 2.409 74 E HA 0.002 4.353 4.350 0.003 0.000 0.257 74 E C -0.322 176.280 176.600 0.003 0.000 1.150 74 E CA -0.148 56.204 56.400 -0.079 0.000 0.942 74 E CB 0.482 30.032 29.700 -0.250 0.000 0.979 74 E HN 0.442 nan 8.360 nan 0.000 0.447 75 I N 2.362 122.571 120.570 -0.602 0.000 2.692 75 I HA -0.018 4.154 4.170 0.003 0.000 0.284 75 I C 0.170 175.824 176.117 -0.771 0.000 1.159 75 I CA 0.001 60.768 61.300 -0.889 0.000 1.423 75 I CB 0.375 37.481 38.000 -1.491 0.000 1.380 75 I HN 0.587 nan 8.210 nan 0.000 0.580 76 H N 6.963 125.427 119.070 -1.010 0.000 2.742 76 H HA 0.118 4.676 4.556 0.003 0.000 0.302 76 H C -0.212 174.607 175.328 -0.848 0.000 1.069 76 H CA -0.434 54.804 56.048 -1.350 0.000 1.446 76 H CB 0.679 29.218 29.762 -2.038 0.000 1.462 76 H HN 0.638 nan 8.280 nan 0.000 0.499 77 F N 3.535 123.296 119.950 -0.315 0.000 2.797 77 F HA 0.109 4.638 4.527 0.002 0.000 0.302 77 F C 1.933 177.463 175.800 -0.451 0.000 1.130 77 F CA 0.808 58.632 58.000 -0.293 0.000 1.387 77 F CB -0.084 38.873 39.000 -0.070 0.000 1.107 77 F HN 0.991 nan 8.300 nan 0.000 0.577 78 G N 1.230 109.620 108.800 -0.682 0.000 2.622 78 G HA2 -0.387 3.575 3.960 0.003 0.000 0.307 78 G HA3 -0.387 3.575 3.960 0.003 0.000 0.307 78 G C 1.368 176.141 174.900 -0.213 0.000 1.226 78 G CA 0.494 45.239 45.100 -0.592 0.000 0.997 78 G HN 0.557 nan 8.290 nan 0.000 0.551 79 A N -0.393 122.320 122.820 -0.178 0.000 2.216 79 A HA 0.448 4.769 4.320 0.003 0.000 0.214 79 A C 2.253 179.781 177.584 -0.093 0.000 1.160 79 A CA 1.724 53.700 52.037 -0.102 0.000 0.725 79 A CB -0.304 18.635 19.000 -0.102 0.000 0.784 79 A HN 0.787 nan 8.150 nan 0.000 0.472 80 L N -0.265 120.895 121.223 -0.105 0.000 2.607 80 L HA 0.103 4.445 4.340 0.003 0.000 0.228 80 L C 0.055 176.880 176.870 -0.076 0.000 1.123 80 L CA -0.277 54.495 54.840 -0.113 0.000 0.890 80 L CB -0.145 41.823 42.059 -0.151 0.000 1.103 80 L HN 0.234 nan 8.230 nan 0.000 0.468 81 E N 1.220 121.449 120.200 0.048 0.000 2.465 81 E HA 0.059 4.410 4.350 0.003 0.000 0.260 81 E C 1.176 177.769 176.600 -0.011 0.000 0.980 81 E CA 1.000 57.498 56.400 0.163 0.000 0.927 81 E CB 0.836 30.715 29.700 0.298 0.000 0.934 81 E HN 0.374 nan 8.360 nan 0.000 0.459 82 G N 2.635 111.294 108.800 -0.235 0.000 2.245 82 G HA2 -0.363 3.598 3.960 0.003 0.000 0.264 82 G HA3 -0.363 3.598 3.960 0.003 0.000 0.264 82 G C 0.585 175.097 174.900 -0.647 0.000 0.985 82 G CA 0.300 44.793 45.100 -1.012 0.000 0.625 82 G HN 0.852 nan 8.290 nan 0.000 0.536 83 A N 0.830 123.434 122.820 -0.359 0.000 2.587 83 A HA 0.446 4.768 4.320 0.003 0.000 0.235 83 A C 0.850 178.291 177.584 -0.238 0.000 1.044 83 A CA 0.354 52.238 52.037 -0.255 0.000 0.754 83 A CB 0.199 19.081 19.000 -0.197 0.000 0.968 83 A HN 0.981 nan 8.150 nan 0.000 0.509 84 L N 4.411 125.527 121.223 -0.179 0.000 2.361 84 L HA -0.005 4.337 4.340 0.003 0.000 0.278 84 L C 1.253 178.108 176.870 -0.025 0.000 1.113 84 L CA -0.039 54.736 54.840 -0.108 0.000 0.849 84 L CB 0.706 42.709 42.059 -0.094 0.000 1.155 84 L HN 1.096 nan 8.230 nan 0.000 0.452 85 W N 4.271 125.484 121.300 -0.145 0.000 2.364 85 W HA -0.226 4.436 4.660 0.004 0.000 0.281 85 W C 1.673 178.151 176.519 -0.068 0.000 1.219 85 W CA 1.639 58.920 57.345 -0.106 0.000 1.220 85 W CB 0.260 29.662 29.460 -0.096 0.000 1.127 85 W HN 0.824 nan 8.180 nan 0.000 0.556 86 E N -0.214 120.024 120.200 0.064 0.000 2.051 86 E HA -0.229 4.123 4.350 0.003 0.000 0.192 86 E C 1.846 178.387 176.600 -0.097 0.000 0.991 86 E CA 2.435 58.833 56.400 -0.003 0.000 0.799 86 E CB -0.279 29.436 29.700 0.024 0.000 0.748 86 E HN 0.190 nan 8.360 nan 0.000 0.449 87 T N -0.857 113.638 114.554 -0.098 0.000 3.122 87 T HA 0.144 4.496 4.350 0.003 0.000 0.250 87 T C 0.578 175.200 174.700 -0.130 0.000 1.067 87 T CA -0.492 61.547 62.100 -0.102 0.000 0.966 87 T CB 0.044 68.870 68.868 -0.071 0.000 1.002 87 T HN -0.012 nan 8.240 nan 0.000 0.542 88 L N 3.226 124.326 121.223 -0.205 0.000 2.490 88 L HA 0.241 4.582 4.340 0.003 0.000 0.274 88 L C 0.289 177.058 176.870 -0.169 0.000 1.201 88 L CA -0.111 54.609 54.840 -0.199 0.000 0.869 88 L CB 0.065 41.895 42.059 -0.382 0.000 1.123 88 L HN 0.192 nan 8.230 nan 0.000 0.484 89 D N 6.603 126.977 120.400 -0.042 0.000 2.531 89 D HA -0.032 4.609 4.640 0.003 0.000 0.239 89 D C -1.688 174.509 176.300 -0.171 0.000 1.144 89 D CA -0.986 52.951 54.000 -0.105 0.000 0.869 89 D CB 1.483 42.197 40.800 -0.144 0.000 1.160 89 D HN 0.433 nan 8.370 nan 0.000 0.484 90 P HA -0.202 nan 4.420 nan 0.000 0.218 90 P C 1.279 178.483 177.300 -0.160 0.000 1.146 90 P CA 1.502 64.500 63.100 -0.170 0.000 0.820 90 P CB 0.030 31.655 31.700 -0.125 0.000 0.778 91 R N -1.649 118.724 120.500 -0.213 0.000 2.081 91 R HA -0.191 4.150 4.340 0.003 0.000 0.235 91 R C 1.725 177.941 176.300 -0.141 0.000 1.131 91 R CA 1.681 57.645 56.100 -0.227 0.000 0.960 91 R CB -1.648 28.424 30.300 -0.381 0.000 0.856 91 R HN 0.167 nan 8.270 nan 0.000 0.436 92 Y N 1.592 121.878 120.300 -0.023 0.000 2.220 92 Y HA 0.044 4.595 4.550 0.003 0.000 0.291 92 Y C 2.362 178.166 175.900 -0.159 0.000 1.129 92 Y CA 0.814 58.938 58.100 0.040 0.000 1.161 92 Y CB -0.326 38.189 38.460 0.092 0.000 0.997 92 Y HN 0.015 nan 8.280 nan 0.000 0.522 93 K N 0.037 120.333 120.400 -0.172 0.000 2.044 93 K HA -0.205 4.117 4.320 0.003 0.000 0.210 93 K C 1.868 178.410 176.600 -0.096 0.000 1.049 93 K CA 1.696 57.727 56.287 -0.426 0.000 0.927 93 K CB -0.162 31.983 32.500 -0.593 0.000 0.713 93 K HN 0.251 nan 8.250 nan 0.000 0.443 94 E N 0.544 120.715 120.200 -0.049 0.000 2.077 94 E HA -0.144 4.208 4.350 0.003 0.000 0.193 94 E C 2.073 178.705 176.600 0.053 0.000 0.989 94 E CA 1.201 57.613 56.400 0.021 0.000 0.800 94 E CB -0.239 29.463 29.700 0.003 0.000 0.746 94 E HN 0.338 nan 8.360 nan 0.000 0.452 95 A N 1.040 123.891 122.820 0.051 0.000 1.930 95 A HA -0.097 4.225 4.320 0.003 0.000 0.217 95 A C 2.356 179.926 177.584 -0.023 0.000 1.175 95 A CA 0.862 52.948 52.037 0.082 0.000 0.627 95 A CB -0.598 18.543 19.000 0.235 0.000 0.815 95 A HN 0.177 nan 8.150 nan 0.000 0.443 96 L N -0.632 120.489 121.223 -0.171 0.000 2.093 96 L HA -0.120 4.221 4.340 0.003 0.000 0.208 96 L C 2.498 179.463 176.870 0.157 0.000 1.085 96 L CA 0.875 55.612 54.840 -0.172 0.000 0.755 96 L CB -0.296 41.702 42.059 -0.103 0.000 0.904 96 L HN 0.401 nan 8.230 nan 0.000 0.435 97 L N -0.808 120.535 121.223 0.201 0.000 2.056 97 L HA -0.193 4.149 4.340 0.003 0.000 0.207 97 L C 2.642 179.618 176.870 0.176 0.000 1.078 97 L CA 1.274 56.232 54.840 0.196 0.000 0.749 97 L CB -0.448 41.726 42.059 0.191 0.000 0.901 97 L HN 0.234 nan 8.230 nan 0.000 0.433 98 R N -0.961 119.639 120.500 0.167 0.000 2.193 98 R HA -0.057 4.285 4.340 0.003 0.000 0.213 98 R C 0.295 176.768 176.300 0.288 0.000 1.055 98 R CA 0.167 56.373 56.100 0.175 0.000 0.995 98 R CB -0.006 30.374 30.300 0.133 0.000 0.893 98 R HN 0.065 nan 8.270 nan 0.000 0.459 99 F N 1.681 121.676 119.950 0.074 0.000 3.030 99 F HA -0.290 4.239 4.527 0.004 0.000 0.309 99 F C -0.558 175.325 175.800 0.138 0.000 0.941 99 F CA 1.119 59.181 58.000 0.103 0.000 1.082 99 F CB -1.155 37.914 39.000 0.114 0.000 1.113 99 F HN 0.278 nan 8.300 nan 0.000 0.716 100 Q N -0.169 119.707 119.800 0.127 0.000 2.479 100 Q HA 0.556 4.898 4.340 0.003 0.000 0.276 100 Q C 0.319 176.400 176.000 0.136 0.000 0.989 100 Q CA -0.579 55.293 55.803 0.115 0.000 0.864 100 Q CB 1.785 30.605 28.738 0.135 0.000 1.444 100 Q HN 1.245 nan 8.270 nan 0.000 0.388 101 G N 1.471 110.348 108.800 0.128 0.000 2.246 101 G HA2 -0.286 3.676 3.960 0.003 0.000 0.273 101 G HA3 -0.286 3.676 3.960 0.003 0.000 0.273 101 G C -0.976 174.069 174.900 0.242 0.000 1.055 101 G CA 0.482 45.669 45.100 0.144 0.000 0.851 101 G HN 0.655 nan 8.290 nan 0.000 0.500 102 F N 0.991 120.963 119.950 0.037 0.000 2.477 102 F HA 0.698 5.227 4.527 0.003 0.000 0.335 102 F C -0.250 175.589 175.800 0.065 0.000 1.130 102 F CA -1.644 56.398 58.000 0.070 0.000 0.948 102 F CB 1.451 40.464 39.000 0.022 0.000 1.154 102 F HN 0.220 nan 8.300 nan 0.000 0.439 103 H N 7.323 126.077 119.070 -0.526 0.000 2.974 103 H HA 0.366 4.924 4.556 0.003 0.000 0.285 103 H C -2.741 172.191 175.328 -0.660 0.000 1.227 103 H CA -2.379 53.327 56.048 -0.570 0.000 1.569 103 H CB 1.357 30.968 29.762 -0.252 0.000 1.648 103 H HN 0.387 nan 8.280 nan 0.000 0.521 104 P HA 0.096 nan 4.420 nan 0.000 0.268 104 P C -2.764 174.301 177.300 -0.392 0.000 1.204 104 P CA -1.428 61.286 63.100 -0.642 0.000 0.768 104 P CB 0.660 32.043 31.700 -0.528 0.000 0.842 105 P HA -0.030 nan 4.420 nan 0.000 0.256 105 P C 1.191 178.330 177.300 -0.268 0.000 1.173 105 P CA 1.508 64.440 63.100 -0.280 0.000 0.768 105 P CB -0.479 31.114 31.700 -0.180 0.000 0.758 106 G N 2.339 110.985 108.800 -0.257 0.000 2.179 106 G HA2 -0.176 3.786 3.960 0.003 0.000 0.260 106 G HA3 -0.176 3.786 3.960 0.003 0.000 0.260 106 G C 0.595 175.273 174.900 -0.369 0.000 0.977 106 G CA -0.056 44.905 45.100 -0.232 0.000 0.641 106 G HN 0.849 nan 8.290 nan 0.000 0.533 107 G N -0.739 107.817 108.800 -0.406 0.000 2.736 107 G HA2 0.636 4.598 3.960 0.003 0.000 0.229 107 G HA3 0.636 4.598 3.960 0.003 0.000 0.229 107 G C -0.348 174.362 174.900 -0.318 0.000 1.380 107 G CA -0.279 44.451 45.100 -0.616 0.000 1.040 107 G HN 0.392 nan 8.290 nan 0.000 0.568 108 E N -0.137 119.797 120.200 -0.443 0.000 2.242 108 E HA 0.409 4.761 4.350 0.003 0.000 0.275 108 E C 0.044 176.248 176.600 -0.661 0.000 1.002 108 E CA -0.393 55.747 56.400 -0.432 0.000 0.841 108 E CB 1.536 31.052 29.700 -0.306 0.000 1.109 108 E HN 0.499 nan 8.360 nan 0.000 0.394 109 S N 1.766 116.920 115.700 -0.911 0.000 2.592 109 S HA 0.038 4.510 4.470 0.003 0.000 0.271 109 S C 0.878 175.273 174.600 -0.341 0.000 1.326 109 S CA -0.661 57.037 58.200 -0.836 0.000 1.024 109 S CB 0.915 63.704 63.200 -0.684 0.000 0.921 109 S HN 0.514 nan 8.310 nan 0.000 0.527 110 L N 2.473 123.572 121.223 -0.208 0.000 2.191 110 L HA -0.069 4.273 4.340 0.003 0.000 0.212 110 L C 2.614 179.476 176.870 -0.013 0.000 1.103 110 L CA 2.302 57.098 54.840 -0.074 0.000 0.769 110 L CB -1.302 40.700 42.059 -0.094 0.000 0.908 110 L HN 1.009 nan 8.230 nan 0.000 0.438 111 S N -1.098 114.571 115.700 -0.050 0.000 2.371 111 S HA -0.077 4.395 4.470 0.003 0.000 0.224 111 S C 2.118 176.701 174.600 -0.029 0.000 1.029 111 S CA 0.725 58.914 58.200 -0.017 0.000 0.978 111 S CB -0.844 62.350 63.200 -0.011 0.000 0.833 111 S HN 0.427 nan 8.310 nan 0.000 0.466 112 A N 1.183 123.966 122.820 -0.061 0.000 1.930 112 A HA 0.133 4.455 4.320 0.003 0.000 0.217 112 A C 1.951 179.529 177.584 -0.010 0.000 1.175 112 A CA 1.267 53.278 52.037 -0.043 0.000 0.627 112 A CB -1.037 17.918 19.000 -0.074 0.000 0.815 112 A HN 0.591 nan 8.150 nan 0.000 0.443 113 F N 0.996 120.854 119.950 -0.154 0.000 2.102 113 F HA -0.200 4.329 4.527 0.003 0.000 0.298 113 F C 2.342 178.035 175.800 -0.179 0.000 1.105 113 F CA 2.267 60.181 58.000 -0.142 0.000 1.239 113 F CB -0.533 38.367 39.000 -0.167 0.000 0.991 113 F HN 0.316 nan 8.300 nan 0.000 0.474 114 Q N -0.184 119.361 119.800 -0.426 0.000 2.224 114 Q HA -0.207 4.134 4.340 0.003 0.000 0.203 114 Q C 2.163 177.802 176.000 -0.602 0.000 0.970 114 Q CA 1.495 56.852 55.803 -0.744 0.000 0.865 114 Q CB -0.325 28.197 28.738 -0.359 0.000 0.922 114 Q HN 0.667 nan 8.270 nan 0.000 0.445 115 E N 1.601 121.662 120.200 -0.233 0.000 2.072 115 E HA -0.212 4.140 4.350 0.003 0.000 0.191 115 E C 2.019 178.559 176.600 -0.100 0.000 0.985 115 E CA 1.136 57.493 56.400 -0.072 0.000 0.801 115 E CB 0.101 29.799 29.700 -0.004 0.000 0.750 115 E HN 0.342 nan 8.360 nan 0.000 0.452 116 R N -0.024 120.387 120.500 -0.147 0.000 2.115 116 R HA -0.030 4.311 4.340 0.003 0.000 0.226 116 R C 2.153 178.360 176.300 -0.155 0.000 1.100 116 R CA 1.164 57.208 56.100 -0.094 0.000 0.980 116 R CB -0.516 29.758 30.300 -0.043 0.000 0.875 116 R HN 0.025 nan 8.270 nan 0.000 0.445 117 V N 1.137 120.813 119.914 -0.396 0.000 2.270 117 V HA -0.195 3.927 4.120 0.003 0.000 0.245 117 V C 2.100 178.053 176.094 -0.235 0.000 1.043 117 V CA 1.706 63.737 62.300 -0.448 0.000 1.014 117 V CB -0.562 30.748 31.823 -0.855 0.000 0.645 117 V HN 0.174 nan 8.190 nan 0.000 0.447 118 F N 0.371 120.227 119.950 -0.156 0.000 2.234 118 F HA -0.041 4.488 4.527 0.003 0.000 0.299 118 F C 2.482 178.247 175.800 -0.059 0.000 1.087 118 F CA 1.331 59.258 58.000 -0.121 0.000 1.340 118 F CB -0.933 38.084 39.000 0.030 0.000 1.031 118 F HN 0.053 nan 8.300 nan 0.000 0.500 119 R N -0.246 120.331 120.500 0.130 0.000 2.081 119 R HA -0.221 4.120 4.340 0.003 0.000 0.235 119 R C 2.324 178.634 176.300 0.016 0.000 1.131 119 R CA 1.525 57.669 56.100 0.074 0.000 0.960 119 R CB -0.763 29.569 30.300 0.053 0.000 0.856 119 R HN 0.259 nan 8.270 nan 0.000 0.436 120 F N 1.376 121.247 119.950 -0.132 0.000 2.102 120 F HA -0.150 4.378 4.527 0.002 0.000 0.298 120 F C 1.839 177.488 175.800 -0.253 0.000 1.105 120 F CA 1.500 59.372 58.000 -0.213 0.000 1.239 120 F CB -0.216 38.642 39.000 -0.237 0.000 0.991 120 F HN -0.020 nan 8.300 nan 0.000 0.474 121 L N -0.178 120.959 121.223 -0.143 0.000 2.127 121 L HA -0.214 4.128 4.340 0.003 0.000 0.211 121 L C 2.214 178.929 176.870 -0.259 0.000 1.089 121 L CA 1.459 56.108 54.840 -0.318 0.000 0.757 121 L CB -0.800 40.912 42.059 -0.577 0.000 0.899 121 L HN 0.110 nan 8.230 nan 0.000 0.434 122 E N 0.319 120.446 120.200 -0.121 0.000 2.268 122 E HA -0.109 4.242 4.350 0.003 0.000 0.195 122 E C 2.014 178.533 176.600 -0.136 0.000 0.995 122 E CA 0.942 57.322 56.400 -0.034 0.000 0.836 122 E CB -0.203 29.517 29.700 0.032 0.000 0.763 122 E HN 0.399 nan 8.360 nan 0.000 0.491 123 G N -0.571 108.056 108.800 -0.289 0.000 2.985 123 G HA2 0.069 4.031 3.960 0.003 0.000 0.209 123 G HA3 0.069 4.031 3.960 0.003 0.000 0.209 123 G C 0.204 174.867 174.900 -0.395 0.000 1.165 123 G CA -0.271 44.626 45.100 -0.339 0.000 0.776 123 G HN 0.085 nan 8.290 nan 0.000 0.541 124 L N 0.898 121.877 121.223 -0.407 0.000 2.331 124 L HA 0.281 4.622 4.340 0.003 0.000 0.278 124 L C 1.147 177.932 176.870 -0.142 0.000 1.106 124 L CA -0.595 54.044 54.840 -0.335 0.000 0.824 124 L CB 1.413 43.273 42.059 -0.330 0.000 1.142 124 L HN 0.007 nan 8.230 nan 0.000 0.443 125 K N 2.170 122.523 120.400 -0.078 0.000 2.348 125 K HA 0.371 4.693 4.320 0.003 0.000 0.194 125 K C 0.242 176.853 176.600 0.019 0.000 1.052 125 K CA 0.263 56.538 56.287 -0.020 0.000 1.004 125 K CB 0.900 33.396 32.500 -0.007 0.000 0.873 125 K HN 0.590 nan 8.250 nan 0.000 0.523 126 A N 2.068 124.915 122.820 0.045 0.000 2.556 126 A HA 0.603 4.924 4.320 0.003 0.000 0.294 126 A C -2.850 174.797 177.584 0.106 0.000 1.091 126 A CA -1.570 50.512 52.037 0.075 0.000 0.704 126 A CB 1.083 20.135 19.000 0.086 0.000 1.300 126 A HN -0.174 nan 8.150 nan 0.000 0.406 127 P HA 0.366 nan 4.420 nan 0.000 0.266 127 P C -0.238 177.182 177.300 0.200 0.000 1.186 127 P CA 0.809 64.004 63.100 0.158 0.000 0.767 127 P CB 0.677 32.479 31.700 0.169 0.000 0.820 128 A N 1.711 124.674 122.820 0.238 0.000 2.599 128 A HA 0.603 4.925 4.320 0.003 0.000 0.290 128 A C -1.491 176.237 177.584 0.240 0.000 1.101 128 A CA -0.511 51.689 52.037 0.272 0.000 0.674 128 A CB 1.012 20.275 19.000 0.438 0.000 1.277 128 A HN 0.256 nan 8.150 nan 0.000 0.419 129 V N 1.198 121.194 119.914 0.135 0.000 2.417 129 V HA 0.453 4.575 4.120 0.003 0.000 0.291 129 V C -0.599 175.429 176.094 -0.111 0.000 1.024 129 V CA -0.234 62.006 62.300 -0.100 0.000 0.861 129 V CB 1.124 32.655 31.823 -0.486 0.000 0.985 129 V HN 0.621 nan 8.190 nan 0.000 0.436 130 L N 5.512 126.646 121.223 -0.148 0.000 2.277 130 L HA 0.525 4.867 4.340 0.003 0.000 0.284 130 L C -0.864 175.847 176.870 -0.266 0.000 1.028 130 L CA -0.250 54.563 54.840 -0.044 0.000 0.835 130 L CB 0.901 42.987 42.059 0.046 0.000 1.215 130 L HN 0.474 nan 8.230 nan 0.000 0.425 131 F N 2.193 122.137 119.950 -0.011 0.000 2.413 131 F HA 0.379 4.908 4.527 0.003 0.000 0.359 131 F C 0.868 176.626 175.800 -0.071 0.000 1.122 131 F CA 0.244 58.209 58.000 -0.058 0.000 1.160 131 F CB 1.230 40.185 39.000 -0.075 0.000 1.146 131 F HN 0.452 nan 8.300 nan 0.000 0.514 132 T N 1.975 116.528 114.554 -0.001 0.000 2.564 132 T HA 0.428 4.780 4.350 0.003 0.000 0.265 132 T C -0.964 173.560 174.700 -0.292 0.000 0.908 132 T CA -0.500 61.550 62.100 -0.084 0.000 1.166 132 T CB 0.763 69.657 68.868 0.043 0.000 1.497 132 T HN 0.493 nan 8.240 nan 0.000 0.484 133 H N -1.210 117.940 119.070 0.133 0.000 2.797 133 H HA 0.400 4.958 4.556 0.003 0.000 0.362 133 H C 1.300 176.663 175.328 0.058 0.000 1.183 133 H CA -0.170 55.945 56.048 0.111 0.000 1.197 133 H CB 1.551 31.458 29.762 0.241 0.000 1.835 133 H HN 0.828 nan 8.280 nan 0.000 0.567 134 G N 0.333 109.209 108.800 0.127 0.000 2.469 134 G HA2 -0.279 3.683 3.960 0.003 0.000 0.219 134 G HA3 -0.279 3.683 3.960 0.003 0.000 0.219 134 G C 1.604 176.605 174.900 0.168 0.000 1.150 134 G CA 0.919 46.073 45.100 0.089 0.000 0.763 134 G HN 0.670 nan 8.290 nan 0.000 0.561 135 G N 0.113 109.074 108.800 0.269 0.000 2.422 135 G HA2 -0.097 3.865 3.960 0.003 0.000 0.218 135 G HA3 -0.097 3.865 3.960 0.003 0.000 0.218 135 G C 1.745 176.980 174.900 0.558 0.000 1.146 135 G CA 1.166 46.494 45.100 0.381 0.000 0.769 135 G HN 0.348 nan 8.290 nan 0.000 0.547 136 V N 0.419 120.621 119.914 0.480 0.000 2.323 136 V HA -0.134 3.988 4.120 0.003 0.000 0.244 136 V C 3.002 179.173 176.094 0.128 0.000 1.041 136 V CA 1.329 63.796 62.300 0.277 0.000 1.025 136 V CB -0.291 31.646 31.823 0.191 0.000 0.656 136 V HN 0.238 nan 8.190 nan 0.000 0.451 137 V N 0.130 120.106 119.914 0.103 0.000 2.332 137 V HA -0.295 3.827 4.120 0.003 0.000 0.248 137 V C 2.564 178.675 176.094 0.029 0.000 1.055 137 V CA 2.473 64.797 62.300 0.041 0.000 1.038 137 V CB -0.811 31.020 31.823 0.013 0.000 0.651 137 V HN 0.487 nan 8.190 nan 0.000 0.450 138 R N 0.036 120.543 120.500 0.011 0.000 2.081 138 R HA -0.161 4.181 4.340 0.003 0.000 0.235 138 R C 2.332 178.540 176.300 -0.153 0.000 1.131 138 R CA 1.608 57.627 56.100 -0.135 0.000 0.960 138 R CB -0.438 29.694 30.300 -0.281 0.000 0.856 138 R HN 0.497 nan 8.270 nan 0.000 0.436 139 A N 0.189 123.039 122.820 0.050 0.000 1.883 139 A HA -0.126 4.196 4.320 0.003 0.000 0.217 139 A C 2.255 180.070 177.584 0.386 0.000 1.186 139 A CA 1.718 53.917 52.037 0.271 0.000 0.624 139 A CB -0.615 18.517 19.000 0.219 0.000 0.822 139 A HN 0.227 nan 8.150 nan 0.000 0.444 140 V N 0.189 120.287 119.914 0.307 0.000 2.295 140 V HA -0.247 3.874 4.120 0.003 0.000 0.246 140 V C 2.579 178.836 176.094 0.272 0.000 1.049 140 V CA 1.908 64.427 62.300 0.365 0.000 1.024 140 V CB -0.788 31.117 31.823 0.136 0.000 0.648 140 V HN 0.562 nan 8.190 nan 0.000 0.447 141 L N -0.660 120.642 121.223 0.131 0.000 2.046 141 L HA -0.194 4.148 4.340 0.003 0.000 0.208 141 L C 2.817 179.722 176.870 0.057 0.000 1.077 141 L CA 1.704 56.585 54.840 0.069 0.000 0.747 141 L CB -0.626 41.436 42.059 0.006 0.000 0.896 141 L HN 0.261 nan 8.230 nan 0.000 0.432 142 R N -0.129 120.398 120.500 0.045 0.000 2.081 142 R HA -0.137 4.204 4.340 0.003 0.000 0.235 142 R C 2.410 178.765 176.300 0.092 0.000 1.131 142 R CA 1.336 57.461 56.100 0.042 0.000 0.960 142 R CB -0.436 29.871 30.300 0.011 0.000 0.856 142 R HN 0.346 nan 8.270 nan 0.000 0.436 143 A N 0.960 123.878 122.820 0.164 0.000 2.024 143 A HA -0.109 4.213 4.320 0.003 0.000 0.220 143 A C 1.861 179.444 177.584 -0.001 0.000 1.164 143 A CA 1.124 53.217 52.037 0.094 0.000 0.643 143 A CB -0.353 18.691 19.000 0.073 0.000 0.806 143 A HN 0.214 nan 8.150 nan 0.000 0.451 144 L N -1.060 120.181 121.223 0.030 0.000 2.627 144 L HA 0.206 4.548 4.340 0.003 0.000 0.232 144 L C 1.569 178.424 176.870 -0.026 0.000 1.150 144 L CA 0.417 55.239 54.840 -0.029 0.000 0.917 144 L CB -0.423 41.643 42.059 0.011 0.000 1.104 144 L HN 0.577 nan 8.230 nan 0.000 0.445 145 G N 0.324 109.119 108.800 -0.008 0.000 2.148 145 G HA2 -0.255 3.707 3.960 0.003 0.000 0.254 145 G HA3 -0.255 3.707 3.960 0.003 0.000 0.254 145 G C 0.074 174.968 174.900 -0.008 0.000 0.981 145 G CA 0.094 45.188 45.100 -0.009 0.000 0.670 145 G HN 0.493 nan 8.290 nan 0.000 0.528 146 E N -0.012 120.184 120.200 -0.006 0.000 2.244 146 E HA 0.378 4.730 4.350 0.003 0.000 0.266 146 E C -0.918 175.671 176.600 -0.019 0.000 0.914 146 E CA -0.979 55.413 56.400 -0.013 0.000 0.794 146 E CB 1.400 31.090 29.700 -0.016 0.000 1.210 146 E HN 0.178 nan 8.360 nan 0.000 0.414 147 D N 0.653 121.038 120.400 -0.026 0.000 2.350 147 D HA 0.100 4.742 4.640 0.003 0.000 0.249 147 D C 0.102 176.370 176.300 -0.053 0.000 1.119 147 D CA 0.167 54.141 54.000 -0.043 0.000 0.886 147 D CB 1.243 42.021 40.800 -0.036 0.000 1.195 147 D HN 0.656 nan 8.370 nan 0.000 0.437 148 G N 3.475 112.223 108.800 -0.087 0.000 3.702 148 G HA2 0.183 4.145 3.960 0.003 0.000 0.288 148 G HA3 0.183 4.145 3.960 0.003 0.000 0.288 148 G C 0.496 175.351 174.900 -0.075 0.000 1.193 148 G CA -0.275 44.778 45.100 -0.079 0.000 0.952 148 G HN 0.382 nan 8.290 nan 0.000 0.544 149 L N 2.065 123.249 121.223 -0.066 0.000 2.283 149 L HA 0.422 4.764 4.340 0.003 0.000 0.287 149 L C 0.161 177.007 176.870 -0.040 0.000 1.073 149 L CA -0.492 54.315 54.840 -0.056 0.000 0.822 149 L CB 1.159 43.185 42.059 -0.056 0.000 1.186 149 L HN 0.076 nan 8.230 nan 0.000 0.436 150 V N 2.793 122.685 119.914 -0.036 0.000 3.001 150 V HA 0.732 4.854 4.120 0.003 0.000 0.314 150 V C -2.509 173.570 176.094 -0.026 0.000 1.099 150 V CA -1.944 60.341 62.300 -0.026 0.000 0.989 150 V CB 1.749 33.559 31.823 -0.022 0.000 1.040 150 V HN 0.524 nan 8.190 nan 0.000 0.434 151 P HA 0.483 nan 4.420 nan 0.000 0.281 151 P C -2.938 174.352 177.300 -0.016 0.000 1.249 151 P CA -1.953 61.140 63.100 -0.012 0.000 0.810 151 P CB 0.502 32.201 31.700 -0.000 0.000 1.008 152 P HA 0.071 nan 4.420 nan 0.000 0.267 152 P C 0.972 178.278 177.300 0.010 0.000 1.200 152 P CA 1.206 64.291 63.100 -0.025 0.000 0.772 152 P CB -0.062 31.646 31.700 0.012 0.000 0.855 153 G N 0.915 109.725 108.800 0.017 0.000 2.155 153 G HA2 -0.211 3.751 3.960 0.003 0.000 0.257 153 G HA3 -0.211 3.751 3.960 0.003 0.000 0.257 153 G C 0.272 175.203 174.900 0.051 0.000 0.983 153 G CA 0.411 45.544 45.100 0.054 0.000 0.676 153 G HN 0.811 nan 8.290 nan 0.000 0.528 154 S N -0.997 114.722 115.700 0.031 0.000 2.704 154 S HA 0.972 5.444 4.470 0.003 0.000 0.305 154 S C -0.062 174.565 174.600 0.045 0.000 1.107 154 S CA 0.338 58.564 58.200 0.043 0.000 0.993 154 S CB 2.704 65.922 63.200 0.029 0.000 1.110 154 S HN 1.955 nan 8.310 nan 0.000 0.534 155 A N 0.213 123.083 122.820 0.082 0.000 2.515 155 A HA 0.845 5.166 4.320 0.003 0.000 0.296 155 A C -0.669 176.977 177.584 0.104 0.000 1.094 155 A CA -0.576 51.530 52.037 0.115 0.000 0.718 155 A CB 1.549 20.683 19.000 0.224 0.000 1.307 155 A HN 1.994 nan 8.150 nan 0.000 0.408 156 V N -1.627 118.305 119.914 0.030 0.000 2.686 156 V HA 0.905 5.027 4.120 0.003 0.000 0.306 156 V C -0.105 175.795 176.094 -0.324 0.000 1.065 156 V CA -0.348 61.884 62.300 -0.113 0.000 0.894 156 V CB 0.982 32.754 31.823 -0.084 0.000 1.004 156 V HN 1.934 nan 8.190 nan 0.000 0.424 157 A N 4.333 126.746 122.820 -0.677 0.000 2.305 157 A HA 0.965 5.287 4.320 0.003 0.000 0.322 157 A C -0.104 177.175 177.584 -0.507 0.000 1.187 157 A CA -0.178 51.227 52.037 -1.052 0.000 0.825 157 A CB 1.444 19.271 19.000 -1.956 0.000 1.164 157 A HN 2.298 nan 8.150 nan 0.000 0.498 158 V N -0.557 119.151 119.914 -0.342 0.000 2.914 158 V HA 0.658 4.779 4.120 0.003 0.000 0.314 158 V C -0.722 175.331 176.094 -0.068 0.000 1.084 158 V CA -0.776 61.444 62.300 -0.133 0.000 0.963 158 V CB 2.171 34.004 31.823 0.016 0.000 1.025 158 V HN 0.720 nan 8.190 nan 0.000 0.432 159 D N 3.444 123.828 120.400 -0.026 0.000 2.781 159 D HA 0.119 4.760 4.640 0.003 0.000 0.254 159 D C -0.071 176.251 176.300 0.038 0.000 1.213 159 D CA -0.502 53.495 54.000 -0.004 0.000 0.994 159 D CB 0.118 40.893 40.800 -0.040 0.000 1.019 159 D HN 0.736 nan 8.370 nan 0.000 0.514 160 W N 3.483 124.733 121.300 -0.084 0.000 2.257 160 W HA 0.053 4.714 4.660 0.002 0.000 0.337 160 W C -2.041 174.433 176.519 -0.075 0.000 1.321 160 W CA -1.015 56.282 57.345 -0.080 0.000 1.267 160 W CB 0.981 30.401 29.460 -0.067 0.000 1.187 160 W HN 0.282 nan 8.180 nan 0.000 0.565 161 P HA 0.218 nan 4.420 nan 0.000 0.250 161 P C 0.296 177.146 177.300 -0.751 0.000 1.808 161 P CA 0.071 62.271 63.100 -1.500 0.000 1.117 161 P CB 0.334 30.934 31.700 -1.834 0.000 1.602 162 R N 0.733 120.997 120.500 -0.392 0.000 2.072 162 R HA 0.204 4.546 4.340 0.003 0.000 0.214 162 R C 1.265 177.458 176.300 -0.179 0.000 1.168 162 R CA 0.758 56.706 56.100 -0.253 0.000 1.020 162 R CB 0.198 30.397 30.300 -0.168 0.000 0.914 162 R HN 0.257 nan 8.270 nan 0.000 0.449 163 R N -0.961 119.467 120.500 -0.120 0.000 2.829 163 R HA 0.407 4.748 4.340 0.003 0.000 0.267 163 R C -1.349 174.920 176.300 -0.053 0.000 1.051 163 R CA -0.870 55.182 56.100 -0.080 0.000 0.927 163 R CB 1.019 31.275 30.300 -0.073 0.000 1.292 163 R HN -0.176 nan 8.270 nan 0.000 0.445 164 V N 1.900 121.781 119.914 -0.054 0.000 2.567 164 V HA 0.252 4.373 4.120 0.003 0.000 0.289 164 V C 0.962 177.000 176.094 -0.093 0.000 1.049 164 V CA -0.535 61.722 62.300 -0.070 0.000 0.969 164 V CB 1.373 33.160 31.823 -0.059 0.000 0.995 164 V HN 0.646 nan 8.190 nan 0.000 0.471 165 L N 4.118 125.254 121.223 -0.144 0.000 2.262 165 L HA 0.414 4.755 4.340 0.003 0.000 0.197 165 L C 0.348 177.137 176.870 -0.135 0.000 1.073 165 L CA 0.763 55.517 54.840 -0.143 0.000 0.800 165 L CB 0.488 42.432 42.059 -0.191 0.000 0.987 165 L HN 0.491 nan 8.230 nan 0.000 0.470 166 V N -0.201 119.592 119.914 -0.202 0.000 3.077 166 V HA 0.414 4.536 4.120 0.003 0.000 0.299 166 V C -1.544 174.466 176.094 -0.140 0.000 1.276 166 V CA -0.654 61.567 62.300 -0.132 0.000 0.993 166 V CB 2.435 34.214 31.823 -0.073 0.000 1.076 166 V HN 0.160 nan 8.190 nan 0.000 0.434 167 R N 4.527 124.997 120.500 -0.050 0.000 2.295 167 R HA 0.600 4.942 4.340 0.003 0.000 0.324 167 R C -1.371 174.956 176.300 0.045 0.000 0.968 167 R CA -0.737 55.352 56.100 -0.018 0.000 0.837 167 R CB 1.837 32.127 30.300 -0.016 0.000 1.133 167 R HN 0.525 nan 8.270 nan 0.000 0.450 168 L N 2.839 124.121 121.223 0.099 0.000 2.276 168 L HA 0.589 4.930 4.340 0.003 0.000 0.286 168 L C -1.014 175.915 176.870 0.098 0.000 1.024 168 L CA -0.166 54.759 54.840 0.141 0.000 0.826 168 L CB 1.485 43.708 42.059 0.273 0.000 1.211 168 L HN 0.788 nan 8.230 nan 0.000 0.422 169 A N 5.658 128.520 122.820 0.070 0.000 2.398 169 A HA 0.867 5.188 4.320 0.003 0.000 0.301 169 A C -1.557 176.055 177.584 0.047 0.000 1.041 169 A CA -0.469 51.599 52.037 0.051 0.000 0.711 169 A CB 1.272 20.292 19.000 0.035 0.000 1.240 169 A HN 0.715 nan 8.150 nan 0.000 0.420 170 L N 0.000 121.249 121.223 0.044 0.000 2.949 170 L HA 0.000 4.342 4.340 0.003 0.000 0.249 170 L CA 0.000 54.863 54.840 0.038 0.000 0.813 170 L CB 0.000 42.084 42.059 0.042 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502