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 1ydk_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKPKLHYFNA RGRMESTRWL LAAAGVEFEE KFIKSAEDLD KLRNDGYLMF DATA SEQUENCE QQVPMVEIDG MKLVQTRAIL NYIASKYNLY GKDIKERALI DMYIEGIADL DATA SEQUENCE GEMILLLPVC PPEEKDAKLA LIKEKIKNRY FPAFEKVLKS HGQDYLVGNK DATA SEQUENCE LSRADIHLVE LLYYVEELDS SLISSFPLLK ALKTRISNLP TVKKFLQPGS DATA SEQUENCE PRKPPMD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.642 176.600 0.070 0.000 1.382 3 E CA 0.000 56.430 56.400 0.051 0.000 0.976 3 E CB 0.000 29.726 29.700 0.044 0.000 0.812 4 K N 2.550 122.988 120.400 0.064 0.000 2.412 4 K HA 0.185 4.504 4.320 -0.001 0.000 0.281 4 K C -2.484 174.174 176.600 0.098 0.000 1.027 4 K CA -1.666 54.669 56.287 0.080 0.000 0.989 4 K CB 0.765 33.298 32.500 0.055 0.000 0.935 4 K HN -0.029 nan 8.250 nan 0.000 0.475 5 P HA -0.001 nan 4.420 nan 0.000 0.268 5 P C -1.161 176.212 177.300 0.122 0.000 1.204 5 P CA 0.152 63.327 63.100 0.126 0.000 0.768 5 P CB 0.548 32.331 31.700 0.139 0.000 0.842 6 K N 3.478 123.930 120.400 0.086 0.000 2.358 6 K HA 0.395 4.714 4.320 -0.001 0.000 0.260 6 K C -0.855 175.749 176.600 0.007 0.000 0.956 6 K CA -0.603 55.702 56.287 0.030 0.000 0.834 6 K CB 0.801 33.314 32.500 0.022 0.000 1.102 6 K HN 0.462 nan 8.250 nan 0.000 0.431 7 L N 4.860 126.042 121.223 -0.067 0.000 2.265 7 L HA 0.331 4.670 4.340 -0.001 0.000 0.289 7 L C -0.542 176.246 176.870 -0.137 0.000 1.033 7 L CA -0.851 53.962 54.840 -0.044 0.000 0.814 7 L CB 0.679 42.703 42.059 -0.059 0.000 1.203 7 L HN 0.540 nan 8.230 nan 0.000 0.423 8 H N 3.175 122.267 119.070 0.037 0.000 2.597 8 H HA 0.578 5.133 4.556 -0.001 0.000 0.303 8 H C -1.056 174.342 175.328 0.116 0.000 1.057 8 H CA -0.067 56.006 56.048 0.042 0.000 1.261 8 H CB 0.834 30.620 29.762 0.039 0.000 1.397 8 H HN 0.431 nan 8.280 nan 0.000 0.461 9 Y N 1.644 121.933 120.300 -0.018 0.000 2.779 9 Y HA 0.239 4.788 4.550 -0.001 0.000 0.340 9 Y C -1.269 174.597 175.900 -0.058 0.000 1.252 9 Y CA -1.879 56.143 58.100 -0.131 0.000 1.072 9 Y CB 0.826 39.307 38.460 0.037 0.000 1.343 9 Y HN 0.451 nan 8.280 nan 0.000 0.450 10 F N 1.613 121.406 119.950 -0.261 0.000 2.539 10 F HA 0.108 4.634 4.527 -0.001 0.000 0.340 10 F C 1.106 177.012 175.800 0.177 0.000 1.185 10 F CA -0.015 57.937 58.000 -0.080 0.000 1.333 10 F CB 0.263 39.084 39.000 -0.298 0.000 1.152 10 F HN 0.387 nan 8.300 nan 0.000 0.602 11 N N 1.888 120.647 118.700 0.098 0.000 2.605 11 N HA 0.404 5.144 4.740 -0.001 0.000 0.282 11 N C -0.970 174.504 175.510 -0.060 0.000 1.206 11 N CA 0.201 53.014 53.050 -0.395 0.000 1.074 11 N CB -0.507 37.486 38.487 -0.823 0.000 1.434 11 N HN 0.743 nan 8.380 nan 0.000 0.506 12 A N 2.301 125.223 122.820 0.170 0.000 2.567 12 A HA 0.390 4.709 4.320 -0.001 0.000 0.291 12 A C 0.694 178.469 177.584 0.319 0.000 1.048 12 A CA -0.684 51.477 52.037 0.206 0.000 0.661 12 A CB 0.858 19.980 19.000 0.203 0.000 1.288 12 A HN 0.431 nan 8.150 nan 0.000 0.424 13 R N 0.397 121.031 120.500 0.223 0.000 2.092 13 R HA 0.185 4.525 4.340 -0.001 0.000 0.226 13 R C 1.833 178.257 176.300 0.207 0.000 1.140 13 R CA 2.106 58.326 56.100 0.199 0.000 0.910 13 R CB -0.665 29.695 30.300 0.100 0.000 0.822 13 R HN 1.815 nan 8.270 nan 0.000 0.433 14 G N 0.567 109.502 108.800 0.226 0.000 2.661 14 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.327 14 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.327 14 G C 0.409 175.334 174.900 0.042 0.000 1.320 14 G CA 0.908 46.172 45.100 0.274 0.000 0.997 14 G HN 0.449 nan 8.290 nan 0.000 0.543 15 R N -0.585 119.874 120.500 -0.069 0.000 2.317 15 R HA 0.269 4.608 4.340 -0.001 0.000 0.208 15 R C 2.181 178.251 176.300 -0.385 0.000 0.914 15 R CA 0.800 56.800 56.100 -0.168 0.000 1.060 15 R CB 0.033 30.335 30.300 0.002 0.000 1.015 15 R HN 0.405 nan 8.270 nan 0.000 0.498 16 M N 0.126 119.316 119.600 -0.684 0.000 2.514 16 M HA 0.079 4.558 4.480 -0.001 0.000 0.258 16 M C 1.662 177.887 176.300 -0.125 0.000 1.159 16 M CA 1.202 56.217 55.300 -0.476 0.000 1.116 16 M CB 0.449 32.650 32.600 -0.665 0.000 1.333 16 M HN -0.188 nan 8.290 nan 0.000 0.487 17 E N 0.037 120.237 120.200 0.000 0.000 2.118 17 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 17 E C 1.854 178.648 176.600 0.324 0.000 0.992 17 E CA 2.039 58.587 56.400 0.247 0.000 0.804 17 E CB -0.218 29.685 29.700 0.339 0.000 0.741 17 E HN 0.637 nan 8.360 nan 0.000 0.458 18 S N -1.600 114.194 115.700 0.158 0.000 2.423 18 S HA -0.123 4.346 4.470 -0.001 0.000 0.231 18 S C 2.067 176.746 174.600 0.131 0.000 1.014 18 S CA 1.405 59.682 58.200 0.128 0.000 0.965 18 S CB -0.603 62.570 63.200 -0.045 0.000 0.785 18 S HN 0.221 nan 8.310 nan 0.000 0.495 19 T N 2.303 116.875 114.554 0.030 0.000 2.777 19 T HA 0.028 4.377 4.350 -0.001 0.000 0.266 19 T C 1.990 176.604 174.700 -0.144 0.000 1.040 19 T CA 1.256 63.325 62.100 -0.051 0.000 1.141 19 T CB -0.229 68.572 68.868 -0.112 0.000 0.868 19 T HN 0.465 nan 8.240 nan 0.000 0.444 20 R N -0.231 120.210 120.500 -0.099 0.000 2.083 20 R HA -0.111 4.228 4.340 -0.001 0.000 0.237 20 R C 2.292 178.405 176.300 -0.313 0.000 1.137 20 R CA 1.631 57.647 56.100 -0.140 0.000 0.951 20 R CB -0.394 30.053 30.300 0.244 0.000 0.851 20 R HN 0.411 nan 8.270 nan 0.000 0.434 21 W N 0.772 121.863 121.300 -0.348 0.000 2.335 21 W HA -0.202 4.457 4.660 -0.001 0.000 0.311 21 W C 2.118 178.373 176.519 -0.440 0.000 1.213 21 W CA 0.924 57.931 57.345 -0.564 0.000 1.274 21 W CB -0.620 28.748 29.460 -0.152 0.000 1.148 21 W HN 0.083 nan 8.180 nan 0.000 0.498 22 L N -0.215 121.005 121.223 -0.006 0.000 2.027 22 L HA -0.133 4.206 4.340 -0.001 0.000 0.206 22 L C 2.197 178.987 176.870 -0.135 0.000 1.074 22 L CA 1.806 56.613 54.840 -0.055 0.000 0.745 22 L CB -1.150 40.918 42.059 0.014 0.000 0.898 22 L HN -0.028 nan 8.230 nan 0.000 0.433 23 L N -0.874 120.244 121.223 -0.174 0.000 2.017 23 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 23 L C 2.655 179.459 176.870 -0.109 0.000 1.073 23 L CA 1.326 56.067 54.840 -0.164 0.000 0.745 23 L CB -0.908 41.010 42.059 -0.234 0.000 0.894 23 L HN 0.364 nan 8.230 nan 0.000 0.432 24 A N -0.061 122.670 122.820 -0.147 0.000 1.877 24 A HA -0.206 4.113 4.320 -0.001 0.000 0.216 24 A C 2.518 179.975 177.584 -0.213 0.000 1.186 24 A CA 1.845 53.761 52.037 -0.202 0.000 0.620 24 A CB -0.818 17.800 19.000 -0.636 0.000 0.822 24 A HN 0.417 nan 8.150 nan 0.000 0.443 25 A N -0.307 122.366 122.820 -0.246 0.000 1.933 25 A HA 0.178 4.497 4.320 -0.001 0.000 0.218 25 A C 2.294 179.812 177.584 -0.111 0.000 1.175 25 A CA 1.898 53.855 52.037 -0.133 0.000 0.628 25 A CB -0.823 18.132 19.000 -0.075 0.000 0.814 25 A HN 1.155 nan 8.150 nan 0.000 0.444 26 A N -1.442 121.288 122.820 -0.151 0.000 2.235 26 A HA 0.401 4.720 4.320 -0.001 0.000 0.208 26 A C 1.725 179.184 177.584 -0.208 0.000 1.172 26 A CA 1.117 53.042 52.037 -0.186 0.000 0.786 26 A CB -1.187 17.636 19.000 -0.295 0.000 0.804 26 A HN 1.909 nan 8.150 nan 0.000 0.479 27 G N -1.036 107.673 108.800 -0.152 0.000 2.249 27 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.273 27 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.273 27 G C 0.027 174.842 174.900 -0.142 0.000 1.036 27 G CA 0.341 45.370 45.100 -0.117 0.000 0.824 27 G HN 0.806 nan 8.290 nan 0.000 0.504 28 V N 0.600 120.409 119.914 -0.174 0.000 2.350 28 V HA 0.295 4.415 4.120 -0.001 0.000 0.276 28 V C 0.754 176.863 176.094 0.026 0.000 1.028 28 V CA -0.754 61.449 62.300 -0.162 0.000 0.860 28 V CB 1.428 33.015 31.823 -0.392 0.000 0.990 28 V HN 0.457 nan 8.190 nan 0.000 0.453 29 E N 5.003 125.196 120.200 -0.011 0.000 2.384 29 E HA 0.399 4.748 4.350 -0.001 0.000 0.266 29 E C -0.785 175.860 176.600 0.075 0.000 1.012 29 E CA 0.204 56.574 56.400 -0.051 0.000 0.901 29 E CB 0.665 30.327 29.700 -0.063 0.000 0.967 29 E HN 0.605 nan 8.360 nan 0.000 0.435 30 F N -0.705 119.225 119.950 -0.034 0.000 2.662 30 F HA 0.553 5.079 4.527 -0.001 0.000 0.312 30 F C -0.587 175.189 175.800 -0.040 0.000 1.113 30 F CA -1.233 56.750 58.000 -0.028 0.000 0.951 30 F CB 1.185 40.171 39.000 -0.023 0.000 1.344 30 F HN 0.184 nan 8.300 nan 0.000 0.462 31 E N 0.378 120.680 120.200 0.170 0.000 2.235 31 E HA 0.480 4.830 4.350 -0.001 0.000 0.265 31 E C -1.391 175.242 176.600 0.055 0.000 0.940 31 E CA -1.098 55.319 56.400 0.030 0.000 0.819 31 E CB 2.384 32.067 29.700 -0.028 0.000 1.206 31 E HN 0.631 nan 8.360 nan 0.000 0.409 32 E N 1.328 121.445 120.200 -0.138 0.000 2.238 32 E HA 0.297 4.647 4.350 -0.001 0.000 0.267 32 E C -0.946 175.302 176.600 -0.586 0.000 0.887 32 E CA -0.749 55.429 56.400 -0.370 0.000 0.769 32 E CB 2.350 31.719 29.700 -0.553 0.000 1.187 32 E HN 0.116 nan 8.360 nan 0.000 0.416 33 K N 3.461 123.513 120.400 -0.581 0.000 2.449 33 K HA 0.279 4.598 4.320 -0.001 0.000 0.257 33 K C -1.302 175.106 176.600 -0.319 0.000 0.989 33 K CA -0.543 55.468 56.287 -0.460 0.000 0.916 33 K CB 0.463 32.717 32.500 -0.410 0.000 1.136 33 K HN 0.275 nan 8.250 nan 0.000 0.439 34 F N 4.369 124.315 119.950 -0.007 0.000 2.427 34 F HA 0.287 4.813 4.527 -0.001 0.000 0.352 34 F C 0.696 176.501 175.800 0.009 0.000 1.100 34 F CA -0.673 57.340 58.000 0.021 0.000 1.191 34 F CB 0.500 39.533 39.000 0.054 0.000 1.128 34 F HN 0.306 nan 8.300 nan 0.000 0.533 35 I N 4.807 125.486 120.570 0.181 0.000 2.322 35 I HA 0.124 4.293 4.170 -0.001 0.000 0.292 35 I C 0.852 177.100 176.117 0.218 0.000 1.060 35 I CA 0.124 61.484 61.300 0.101 0.000 1.309 35 I CB 0.716 38.638 38.000 -0.131 0.000 1.415 35 I HN 0.660 nan 8.210 nan 0.000 0.492 36 K N 3.519 124.015 120.400 0.161 0.000 2.308 36 K HA 0.140 4.460 4.320 -0.001 0.000 0.197 36 K C 0.399 177.060 176.600 0.101 0.000 1.049 36 K CA 0.268 56.632 56.287 0.128 0.000 0.991 36 K CB 0.313 32.869 32.500 0.093 0.000 0.836 36 K HN 0.711 nan 8.250 nan 0.000 0.500 37 S N -1.194 114.567 115.700 0.102 0.000 2.685 37 S HA 0.573 5.042 4.470 -0.001 0.000 0.282 37 S C 0.672 175.323 174.600 0.085 0.000 1.159 37 S CA -0.571 57.672 58.200 0.072 0.000 0.833 37 S CB 1.588 64.814 63.200 0.043 0.000 1.151 37 S HN -0.013 nan 8.310 nan 0.000 0.485 38 A N 0.690 123.546 122.820 0.059 0.000 1.972 38 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 38 A C 1.989 179.598 177.584 0.042 0.000 1.169 38 A CA 1.854 53.925 52.037 0.057 0.000 0.635 38 A CB -1.196 17.825 19.000 0.033 0.000 0.810 38 A HN 1.014 nan 8.150 nan 0.000 0.446 39 E N -0.421 119.797 120.200 0.030 0.000 2.208 39 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 39 E C 1.046 177.652 176.600 0.010 0.000 0.988 39 E CA 1.136 57.546 56.400 0.016 0.000 0.828 39 E CB -0.283 29.424 29.700 0.011 0.000 0.763 39 E HN 0.417 nan 8.360 nan 0.000 0.478 40 D N 0.852 121.266 120.400 0.023 0.000 2.097 40 D HA -0.153 4.487 4.640 -0.001 0.000 0.195 40 D C 1.925 178.223 176.300 -0.002 0.000 0.989 40 D CA 0.941 54.950 54.000 0.014 0.000 0.827 40 D CB -0.252 40.574 40.800 0.042 0.000 0.966 40 D HN 0.218 nan 8.370 nan 0.000 0.456 41 L N 1.031 122.267 121.223 0.021 0.000 2.093 41 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 41 L C 1.355 178.224 176.870 -0.003 0.000 1.085 41 L CA 1.781 56.627 54.840 0.009 0.000 0.755 41 L CB -0.423 41.674 42.059 0.063 0.000 0.904 41 L HN -0.143 nan 8.230 nan 0.000 0.435 42 D N -0.465 119.937 120.400 0.003 0.000 2.178 42 D HA -0.196 4.443 4.640 -0.001 0.000 0.202 42 D C 2.079 178.362 176.300 -0.030 0.000 0.974 42 D CA 1.034 55.031 54.000 -0.005 0.000 0.841 42 D CB 0.067 40.869 40.800 0.003 0.000 0.953 42 D HN 0.413 nan 8.370 nan 0.000 0.478 43 K N 0.674 121.045 120.400 -0.049 0.000 2.026 43 K HA -0.086 4.233 4.320 -0.001 0.000 0.208 43 K C 2.273 178.782 176.600 -0.152 0.000 1.048 43 K CA 0.645 56.878 56.287 -0.090 0.000 0.929 43 K CB -0.106 32.336 32.500 -0.097 0.000 0.713 43 K HN 0.062 nan 8.250 nan 0.000 0.439 44 L N 0.558 121.686 121.223 -0.159 0.000 2.012 44 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 44 L C 2.702 179.526 176.870 -0.076 0.000 1.073 44 L CA 1.516 56.236 54.840 -0.201 0.000 0.748 44 L CB -0.414 41.569 42.059 -0.127 0.000 0.891 44 L HN 0.203 nan 8.230 nan 0.000 0.431 45 R N -0.164 120.314 120.500 -0.036 0.000 2.082 45 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 45 R C 2.151 178.449 176.300 -0.003 0.000 1.136 45 R CA 1.714 57.811 56.100 -0.005 0.000 0.935 45 R CB -0.454 29.849 30.300 0.005 0.000 0.842 45 R HN 0.387 nan 8.270 nan 0.000 0.430 46 N N 0.733 119.421 118.700 -0.018 0.000 2.244 46 N HA -0.123 4.617 4.740 -0.001 0.000 0.183 46 N C 0.845 176.352 175.510 -0.005 0.000 1.016 46 N CA 1.152 54.195 53.050 -0.012 0.000 0.866 46 N CB -0.266 38.210 38.487 -0.018 0.000 0.980 46 N HN 0.172 nan 8.380 nan 0.000 0.430 47 D N -0.080 120.306 120.400 -0.023 0.000 2.378 47 D HA 0.070 4.710 4.640 -0.001 0.000 0.227 47 D C 0.973 177.378 176.300 0.175 0.000 1.012 47 D CA 0.468 54.483 54.000 0.027 0.000 0.905 47 D CB -0.414 40.292 40.800 -0.156 0.000 0.895 47 D HN 0.332 nan 8.370 nan 0.000 0.532 48 G N 0.140 109.008 108.800 0.113 0.000 2.198 48 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.257 48 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.257 48 G C 0.663 175.626 174.900 0.106 0.000 1.042 48 G CA 0.254 45.402 45.100 0.080 0.000 0.791 48 G HN 0.453 nan 8.290 nan 0.000 0.502 49 Y N -0.769 119.466 120.300 -0.108 0.000 2.490 49 Y HA 0.375 4.924 4.550 -0.001 0.000 0.285 49 Y C 1.595 177.399 175.900 -0.160 0.000 1.117 49 Y CA 0.317 58.328 58.100 -0.149 0.000 1.262 49 Y CB 0.445 38.789 38.460 -0.194 0.000 1.043 49 Y HN 0.268 nan 8.280 nan 0.000 0.553 50 L N 0.255 121.484 121.223 0.011 0.000 2.342 50 L HA 0.228 4.567 4.340 -0.001 0.000 0.276 50 L C 0.893 177.691 176.870 -0.119 0.000 0.997 50 L CA -0.333 54.482 54.840 -0.042 0.000 0.838 50 L CB 1.580 43.642 42.059 0.004 0.000 1.224 50 L HN 0.186 nan 8.230 nan 0.000 0.416 51 M N 2.619 122.069 119.600 -0.251 0.000 2.106 51 M HA -0.148 4.331 4.480 -0.001 0.000 0.259 51 M C 0.545 176.478 176.300 -0.610 0.000 1.068 51 M CA 2.431 57.408 55.300 -0.539 0.000 1.100 51 M CB 0.122 32.197 32.600 -0.875 0.000 1.351 51 M HN 0.521 nan 8.290 nan 0.000 0.404 52 F N -0.136 119.821 119.950 0.011 0.000 2.708 52 F HA 0.236 4.762 4.527 -0.002 0.000 0.300 52 F C 0.314 176.128 175.800 0.023 0.000 1.118 52 F CA -0.711 57.299 58.000 0.017 0.000 1.307 52 F CB 0.444 39.455 39.000 0.019 0.000 0.986 52 F HN 0.151 nan 8.300 nan 0.000 0.522 53 Q N -0.110 119.752 119.800 0.104 0.000 2.494 53 Q HA -0.232 4.107 4.340 -0.001 0.000 0.266 53 Q C -0.513 175.545 176.000 0.096 0.000 1.053 53 Q CA 0.796 56.647 55.803 0.079 0.000 1.029 53 Q CB -2.255 26.528 28.738 0.076 0.000 1.423 53 Q HN 0.589 nan 8.270 nan 0.000 0.516 54 Q N -0.486 119.386 119.800 0.120 0.000 2.423 54 Q HA 0.749 5.088 4.340 -0.001 0.000 0.278 54 Q C -0.105 175.963 176.000 0.113 0.000 1.097 54 Q CA -0.679 55.203 55.803 0.130 0.000 0.809 54 Q CB 2.748 31.588 28.738 0.170 0.000 1.391 54 Q HN 0.150 nan 8.270 nan 0.000 0.428 55 V N -1.611 118.372 119.914 0.116 0.000 2.850 55 V HA 0.702 4.821 4.120 -0.001 0.000 0.315 55 V C -2.416 173.854 176.094 0.294 0.000 1.064 55 V CA -2.264 60.132 62.300 0.159 0.000 0.979 55 V CB 1.025 32.877 31.823 0.049 0.000 1.039 55 V HN 0.659 nan 8.190 nan 0.000 0.452 56 P HA 0.286 nan 4.420 nan 0.000 0.272 56 P C -0.884 176.494 177.300 0.129 0.000 1.223 56 P CA -0.208 63.012 63.100 0.199 0.000 0.784 56 P CB 0.943 32.639 31.700 -0.008 0.000 0.923 57 M N 2.009 121.689 119.600 0.134 0.000 2.378 57 M HA 0.312 4.792 4.480 -0.001 0.000 0.289 57 M C -2.046 174.340 176.300 0.144 0.000 1.136 57 M CA -0.949 54.403 55.300 0.087 0.000 0.917 57 M CB 2.296 34.904 32.600 0.013 0.000 1.669 57 M HN 0.030 nan 8.290 nan 0.000 0.461 58 V N 4.366 124.329 119.914 0.080 0.000 2.444 58 V HA 0.376 4.495 4.120 -0.001 0.000 0.294 58 V C -0.298 175.828 176.094 0.053 0.000 1.022 58 V CA -0.721 61.632 62.300 0.089 0.000 0.850 58 V CB 1.893 33.735 31.823 0.031 0.000 0.992 58 V HN 0.780 nan 8.190 nan 0.000 0.426 59 E N 5.105 125.369 120.200 0.107 0.000 2.129 59 E HA 0.538 4.887 4.350 -0.001 0.000 0.283 59 E C -0.665 175.955 176.600 0.034 0.000 1.080 59 E CA 0.016 56.441 56.400 0.042 0.000 0.867 59 E CB 1.565 31.324 29.700 0.099 0.000 1.056 59 E HN 0.576 nan 8.360 nan 0.000 0.404 60 I N 2.434 122.995 120.570 -0.014 0.000 2.710 60 I HA 0.087 4.256 4.170 -0.001 0.000 0.290 60 I C -1.325 174.767 176.117 -0.043 0.000 1.318 60 I CA -0.478 60.831 61.300 0.017 0.000 1.045 60 I CB 1.607 39.654 38.000 0.077 0.000 1.307 60 I HN 0.345 nan 8.210 nan 0.000 0.424 61 D N 5.846 126.257 120.400 0.019 0.000 2.689 61 D HA -0.180 4.459 4.640 -0.001 0.000 0.237 61 D C 0.978 177.248 176.300 -0.050 0.000 1.148 61 D CA 1.890 55.897 54.000 0.012 0.000 0.656 61 D CB -1.066 39.785 40.800 0.084 0.000 1.050 61 D HN 1.293 nan 8.370 nan 0.000 0.426 62 G N -1.430 107.339 108.800 -0.051 0.000 2.184 62 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.264 62 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.264 62 G C 0.382 175.216 174.900 -0.110 0.000 0.975 62 G CA 0.770 45.828 45.100 -0.071 0.000 0.642 62 G HN 0.469 nan 8.290 nan 0.000 0.536 63 M N -0.456 119.059 119.600 -0.140 0.000 2.578 63 M HA 0.483 4.962 4.480 -0.001 0.000 0.321 63 M C 0.130 176.329 176.300 -0.168 0.000 1.182 63 M CA -0.554 54.643 55.300 -0.172 0.000 0.965 63 M CB 1.906 34.366 32.600 -0.232 0.000 1.694 63 M HN -0.061 nan 8.290 nan 0.000 0.461 64 K N 2.934 123.225 120.400 -0.183 0.000 2.360 64 K HA 0.439 4.759 4.320 -0.001 0.000 0.235 64 K C -1.162 175.354 176.600 -0.141 0.000 1.077 64 K CA -0.193 55.983 56.287 -0.185 0.000 1.035 64 K CB 0.338 32.675 32.500 -0.270 0.000 1.623 64 K HN 0.593 nan 8.250 nan 0.000 0.462 65 L N 4.079 125.236 121.223 -0.111 0.000 2.385 65 L HA 0.122 4.461 4.340 -0.001 0.000 0.281 65 L C 0.419 177.275 176.870 -0.025 0.000 1.106 65 L CA -0.500 54.292 54.840 -0.079 0.000 0.856 65 L CB 0.444 42.448 42.059 -0.092 0.000 1.186 65 L HN 0.258 nan 8.230 nan 0.000 0.453 66 V N 1.655 121.567 119.914 -0.003 0.000 3.211 66 V HA 0.578 4.698 4.120 -0.001 0.000 0.319 66 V C -0.522 175.636 176.094 0.107 0.000 1.096 66 V CA -0.748 61.588 62.300 0.060 0.000 1.029 66 V CB 1.675 33.546 31.823 0.080 0.000 1.137 66 V HN 0.819 nan 8.190 nan 0.000 0.453 67 Q N 0.359 120.237 119.800 0.129 0.000 2.698 67 Q HA -0.132 4.207 4.340 -0.001 0.000 0.196 67 Q C 0.912 176.948 176.000 0.060 0.000 1.408 67 Q CA 0.807 56.675 55.803 0.107 0.000 0.519 67 Q CB -1.548 27.269 28.738 0.131 0.000 0.672 67 Q HN 1.202 nan 8.270 nan 0.000 0.319 68 T N 2.068 116.643 114.554 0.035 0.000 2.624 68 T HA -0.281 4.068 4.350 -0.001 0.000 0.266 68 T C 1.703 176.405 174.700 0.003 0.000 1.050 68 T CA 2.163 64.263 62.100 -0.001 0.000 1.163 68 T CB -0.016 68.837 68.868 -0.026 0.000 0.861 68 T HN 0.454 nan 8.240 nan 0.000 0.443 69 R N 0.650 121.158 120.500 0.013 0.000 2.090 69 R HA 0.134 4.474 4.340 -0.001 0.000 0.228 69 R C 2.910 179.247 176.300 0.062 0.000 1.110 69 R CA 1.047 57.160 56.100 0.023 0.000 0.973 69 R CB -0.476 29.840 30.300 0.027 0.000 0.869 69 R HN 0.403 nan 8.270 nan 0.000 0.440 70 A N 1.492 124.355 122.820 0.072 0.000 1.883 70 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 70 A C 2.135 179.784 177.584 0.108 0.000 1.186 70 A CA 1.371 53.464 52.037 0.093 0.000 0.624 70 A CB -0.559 18.488 19.000 0.079 0.000 0.822 70 A HN 0.168 nan 8.150 nan 0.000 0.444 71 I N -0.325 120.291 120.570 0.077 0.000 2.099 71 I HA -0.310 3.859 4.170 -0.001 0.000 0.239 71 I C 2.475 178.660 176.117 0.114 0.000 1.066 71 I CA 1.574 62.924 61.300 0.083 0.000 1.324 71 I CB -0.450 37.571 38.000 0.035 0.000 1.037 71 I HN 0.298 nan 8.210 nan 0.000 0.401 72 L N 0.267 121.531 121.223 0.068 0.000 2.046 72 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 72 L C 2.331 179.233 176.870 0.053 0.000 1.077 72 L CA 1.255 56.130 54.840 0.059 0.000 0.747 72 L CB -0.819 41.253 42.059 0.021 0.000 0.896 72 L HN 0.323 nan 8.230 nan 0.000 0.432 73 N N -0.580 118.172 118.700 0.087 0.000 2.120 73 N HA -0.240 4.499 4.740 -0.001 0.000 0.188 73 N C 1.708 177.348 175.510 0.217 0.000 1.024 73 N CA 1.321 54.468 53.050 0.161 0.000 0.852 73 N CB -0.464 38.175 38.487 0.253 0.000 1.003 73 N HN 0.320 nan 8.380 nan 0.000 0.424 74 Y N 1.348 121.702 120.300 0.089 0.000 2.133 74 Y HA -0.042 4.507 4.550 -0.002 0.000 0.287 74 Y C 2.159 178.088 175.900 0.050 0.000 1.134 74 Y CA 1.332 59.469 58.100 0.062 0.000 1.133 74 Y CB -0.417 38.064 38.460 0.036 0.000 0.987 74 Y HN -0.034 nan 8.280 nan 0.000 0.502 75 I N 0.147 120.789 120.570 0.119 0.000 2.163 75 I HA -0.374 3.796 4.170 -0.001 0.000 0.243 75 I C 2.673 178.831 176.117 0.068 0.000 1.085 75 I CA 1.372 62.742 61.300 0.115 0.000 1.347 75 I CB -0.815 37.296 38.000 0.185 0.000 1.044 75 I HN 0.343 nan 8.210 nan 0.000 0.408 76 A N 0.048 122.876 122.820 0.013 0.000 1.908 76 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 76 A C 2.494 180.106 177.584 0.046 0.000 1.181 76 A CA 2.336 54.356 52.037 -0.029 0.000 0.627 76 A CB -0.776 18.056 19.000 -0.279 0.000 0.818 76 A HN 0.403 nan 8.150 nan 0.000 0.445 77 S N -0.613 115.136 115.700 0.083 0.000 2.355 77 S HA -0.144 4.325 4.470 -0.001 0.000 0.222 77 S C 2.007 176.489 174.600 -0.196 0.000 1.031 77 S CA 1.484 59.693 58.200 0.016 0.000 0.993 77 S CB -0.271 62.923 63.200 -0.010 0.000 0.859 77 S HN 0.647 nan 8.310 nan 0.000 0.453 78 K N 0.075 120.213 120.400 -0.437 0.000 2.103 78 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 78 K C 0.364 176.550 176.600 -0.690 0.000 1.048 78 K CA 1.346 57.210 56.287 -0.705 0.000 0.930 78 K CB -0.107 31.734 32.500 -1.099 0.000 0.716 78 K HN 0.424 nan 8.250 nan 0.000 0.444 79 Y N 0.506 120.743 120.300 -0.105 0.000 2.720 79 Y HA 0.257 4.806 4.550 -0.001 0.000 0.277 79 Y C -0.490 175.375 175.900 -0.059 0.000 1.144 79 Y CA -0.506 57.552 58.100 -0.071 0.000 1.221 79 Y CB -0.452 37.970 38.460 -0.062 0.000 1.163 79 Y HN 0.155 nan 8.280 nan 0.000 0.537 80 N N 0.547 119.256 118.700 0.016 0.000 2.727 80 N HA -0.226 4.513 4.740 -0.001 0.000 0.249 80 N C -0.315 175.205 175.510 0.017 0.000 1.048 80 N CA 0.372 53.428 53.050 0.010 0.000 0.714 80 N CB -1.266 37.218 38.487 -0.005 0.000 0.959 80 N HN 0.401 nan 8.380 nan 0.000 0.544 81 L N -0.469 120.774 121.223 0.034 0.000 3.017 81 L HA 0.202 4.541 4.340 -0.001 0.000 0.255 81 L C 0.114 176.999 176.870 0.026 0.000 1.247 81 L CA -0.082 54.754 54.840 -0.007 0.000 1.038 81 L CB 0.178 42.209 42.059 -0.046 0.000 1.380 81 L HN 0.268 nan 8.230 nan 0.000 0.548 82 Y N 0.893 121.165 120.300 -0.046 0.000 2.715 82 Y HA 0.498 5.049 4.550 0.001 0.000 0.255 82 Y C 0.945 176.820 175.900 -0.041 0.000 1.139 82 Y CA -0.607 57.471 58.100 -0.037 0.000 1.151 82 Y CB 0.262 38.700 38.460 -0.036 0.000 1.201 82 Y HN 0.198 nan 8.280 nan 0.000 0.556 83 G N 1.638 110.515 108.800 0.128 0.000 2.828 83 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.463 83 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.463 83 G C 0.766 175.665 174.900 -0.001 0.000 1.394 83 G CA 0.039 45.166 45.100 0.045 0.000 0.862 83 G HN 0.457 nan 8.290 nan 0.000 0.540 84 K N -0.467 119.921 120.400 -0.020 0.000 2.334 84 K HA 0.350 4.670 4.320 -0.001 0.000 0.195 84 K C 0.461 177.033 176.600 -0.047 0.000 1.045 84 K CA 1.364 57.632 56.287 -0.032 0.000 1.004 84 K CB 0.356 32.840 32.500 -0.026 0.000 0.837 84 K HN 0.870 nan 8.250 nan 0.000 0.510 85 D N -0.981 119.386 120.400 -0.055 0.000 2.677 85 D HA 0.066 4.705 4.640 -0.001 0.000 0.298 85 D C 0.602 176.852 176.300 -0.084 0.000 1.250 85 D CA -0.826 53.135 54.000 -0.064 0.000 0.888 85 D CB 0.278 41.052 40.800 -0.044 0.000 1.397 85 D HN -0.080 nan 8.370 nan 0.000 0.461 86 I N -0.075 120.447 120.570 -0.081 0.000 2.194 86 I HA -0.271 3.899 4.170 -0.001 0.000 0.246 86 I C 1.698 177.772 176.117 -0.072 0.000 1.093 86 I CA 1.365 62.612 61.300 -0.088 0.000 1.355 86 I CB 0.027 37.987 38.000 -0.066 0.000 1.046 86 I HN 0.328 nan 8.210 nan 0.000 0.413 87 K N 0.165 120.535 120.400 -0.050 0.000 2.103 87 K HA -0.142 4.177 4.320 -0.001 0.000 0.204 87 K C 1.909 178.483 176.600 -0.043 0.000 1.052 87 K CA 1.156 57.420 56.287 -0.038 0.000 0.945 87 K CB -0.084 32.402 32.500 -0.023 0.000 0.722 87 K HN 0.467 nan 8.250 nan 0.000 0.443 88 E N 0.585 120.760 120.200 -0.041 0.000 2.106 88 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 88 E C 2.070 178.649 176.600 -0.034 0.000 0.984 88 E CA 0.758 57.138 56.400 -0.035 0.000 0.806 88 E CB 0.076 29.767 29.700 -0.016 0.000 0.750 88 E HN 0.201 nan 8.360 nan 0.000 0.458 89 R N 0.356 120.824 120.500 -0.053 0.000 2.096 89 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 89 R C 2.356 178.653 176.300 -0.005 0.000 1.127 89 R CA 0.987 57.059 56.100 -0.046 0.000 0.968 89 R CB -0.248 29.887 30.300 -0.275 0.000 0.861 89 R HN 0.090 nan 8.270 nan 0.000 0.440 90 A N 1.346 124.139 122.820 -0.046 0.000 1.877 90 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 90 A C 2.183 179.715 177.584 -0.087 0.000 1.186 90 A CA 1.173 53.186 52.037 -0.040 0.000 0.620 90 A CB -0.557 18.421 19.000 -0.037 0.000 0.822 90 A HN 0.176 nan 8.150 nan 0.000 0.443 91 L N -0.755 120.367 121.223 -0.168 0.000 2.046 91 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 91 L C 2.540 179.000 176.870 -0.685 0.000 1.077 91 L CA 1.288 55.863 54.840 -0.442 0.000 0.747 91 L CB -0.555 41.253 42.059 -0.418 0.000 0.896 91 L HN 0.384 nan 8.230 nan 0.000 0.432 92 I N -0.091 120.300 120.570 -0.298 0.000 2.163 92 I HA -0.323 3.846 4.170 -0.001 0.000 0.243 92 I C 2.173 178.316 176.117 0.043 0.000 1.085 92 I CA 1.341 62.588 61.300 -0.088 0.000 1.347 92 I CB -0.377 37.693 38.000 0.118 0.000 1.044 92 I HN 0.272 nan 8.210 nan 0.000 0.408 93 D N 0.364 120.819 120.400 0.093 0.000 2.117 93 D HA -0.238 4.401 4.640 -0.001 0.000 0.197 93 D C 2.074 178.448 176.300 0.124 0.000 0.987 93 D CA 1.357 55.437 54.000 0.132 0.000 0.829 93 D CB -0.266 40.612 40.800 0.131 0.000 0.961 93 D HN 0.306 nan 8.370 nan 0.000 0.460 94 M N -0.361 119.286 119.600 0.078 0.000 2.080 94 M HA -0.255 4.224 4.480 -0.001 0.000 0.260 94 M C 1.854 178.364 176.300 0.349 0.000 1.068 94 M CA 1.443 56.838 55.300 0.158 0.000 1.109 94 M CB -0.081 32.587 32.600 0.112 0.000 1.342 94 M HN -0.034 nan 8.290 nan 0.000 0.405 95 Y N 0.869 121.304 120.300 0.225 0.000 2.114 95 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 95 Y C 2.425 178.524 175.900 0.333 0.000 1.143 95 Y CA 1.530 59.859 58.100 0.381 0.000 1.135 95 Y CB -1.550 37.125 38.460 0.359 0.000 0.980 95 Y HN 0.475 nan 8.280 nan 0.000 0.499 96 I N -2.343 118.446 120.570 0.364 0.000 2.676 96 I HA -0.079 4.090 4.170 -0.001 0.000 0.259 96 I C 1.772 177.974 176.117 0.141 0.000 1.194 96 I CA 1.397 62.824 61.300 0.212 0.000 1.473 96 I CB -0.312 37.807 38.000 0.198 0.000 1.096 96 I HN -0.019 nan 8.210 nan 0.000 0.443 97 E N 2.013 122.316 120.200 0.171 0.000 2.107 97 E HA -0.050 4.299 4.350 -0.001 0.000 0.191 97 E C 2.330 179.024 176.600 0.156 0.000 0.982 97 E CA 1.308 57.784 56.400 0.127 0.000 0.809 97 E CB -0.353 29.418 29.700 0.118 0.000 0.756 97 E HN 0.665 nan 8.360 nan 0.000 0.459 98 G N 1.419 110.378 108.800 0.264 0.000 2.418 98 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 98 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 98 G C 1.772 176.782 174.900 0.185 0.000 1.158 98 G CA 0.618 45.928 45.100 0.350 0.000 0.771 98 G HN 0.190 nan 8.290 nan 0.000 0.545 99 I N 1.462 122.159 120.570 0.213 0.000 2.163 99 I HA -0.216 3.953 4.170 -0.001 0.000 0.243 99 I C 3.277 179.343 176.117 -0.085 0.000 1.085 99 I CA 1.127 62.422 61.300 -0.008 0.000 1.347 99 I CB -0.180 37.778 38.000 -0.069 0.000 1.044 99 I HN 0.244 nan 8.210 nan 0.000 0.408 100 A N 0.165 122.956 122.820 -0.048 0.000 1.972 100 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 100 A C 1.901 179.446 177.584 -0.065 0.000 1.169 100 A CA 2.005 54.001 52.037 -0.068 0.000 0.635 100 A CB -0.538 18.431 19.000 -0.053 0.000 0.810 100 A HN 0.341 nan 8.150 nan 0.000 0.446 101 D N -0.471 119.895 120.400 -0.058 0.000 2.084 101 D HA -0.118 4.522 4.640 -0.001 0.000 0.196 101 D C 1.856 178.060 176.300 -0.160 0.000 0.985 101 D CA 1.268 55.234 54.000 -0.056 0.000 0.826 101 D CB -0.424 40.405 40.800 0.048 0.000 0.978 101 D HN 0.332 nan 8.370 nan 0.000 0.456 102 L N 0.849 121.830 121.223 -0.404 0.000 2.017 102 L HA 0.023 4.362 4.340 -0.001 0.000 0.208 102 L C 2.190 178.947 176.870 -0.187 0.000 1.073 102 L CA 2.142 56.722 54.840 -0.432 0.000 0.745 102 L CB -1.064 40.559 42.059 -0.726 0.000 0.894 102 L HN 0.087 nan 8.230 nan 0.000 0.432 103 G N -1.120 107.597 108.800 -0.139 0.000 2.469 103 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.219 103 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.219 103 G C 1.505 176.374 174.900 -0.051 0.000 1.150 103 G CA 1.047 46.114 45.100 -0.054 0.000 0.763 103 G HN 0.491 nan 8.290 nan 0.000 0.561 104 E N 0.158 120.324 120.200 -0.057 0.000 2.106 104 E HA -0.044 4.305 4.350 -0.001 0.000 0.192 104 E C 2.625 179.206 176.600 -0.031 0.000 0.984 104 E CA 0.992 57.370 56.400 -0.036 0.000 0.806 104 E CB -0.273 29.412 29.700 -0.025 0.000 0.750 104 E HN 0.523 nan 8.360 nan 0.000 0.458 105 M N -0.427 119.151 119.600 -0.037 0.000 2.086 105 M HA -0.115 4.364 4.480 -0.001 0.000 0.261 105 M C 2.176 178.459 176.300 -0.028 0.000 1.067 105 M CA 1.403 56.688 55.300 -0.025 0.000 1.116 105 M CB -0.288 32.300 32.600 -0.020 0.000 1.348 105 M HN 0.139 nan 8.290 nan 0.000 0.407 106 I N -0.043 120.505 120.570 -0.038 0.000 2.315 106 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 106 I C 2.395 178.478 176.117 -0.057 0.000 1.117 106 I CA 0.713 61.990 61.300 -0.038 0.000 1.404 106 I CB -0.329 37.657 38.000 -0.023 0.000 1.071 106 I HN 0.238 nan 8.210 nan 0.000 0.419 107 L N 0.617 121.801 121.223 -0.064 0.000 2.079 107 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 107 L C 2.031 178.878 176.870 -0.038 0.000 1.081 107 L CA 1.981 56.781 54.840 -0.067 0.000 0.752 107 L CB -0.244 41.786 42.059 -0.049 0.000 0.896 107 L HN 0.170 nan 8.230 nan 0.000 0.433 108 L N -1.510 119.698 121.223 -0.026 0.000 2.585 108 L HA 0.018 4.357 4.340 -0.001 0.000 0.226 108 L C 2.028 178.889 176.870 -0.016 0.000 1.113 108 L CA -0.258 54.572 54.840 -0.015 0.000 0.876 108 L CB -0.116 41.939 42.059 -0.007 0.000 1.072 108 L HN 0.281 nan 8.230 nan 0.000 0.468 109 L N 1.609 122.820 121.223 -0.020 0.000 2.042 109 L HA -0.087 4.252 4.340 -0.001 0.000 0.210 109 L C -0.444 176.416 176.870 -0.016 0.000 1.076 109 L CA 2.126 56.957 54.840 -0.016 0.000 0.749 109 L CB -1.213 40.836 42.059 -0.016 0.000 0.893 109 L HN 0.099 nan 8.230 nan 0.000 0.432 110 P HA -0.117 nan 4.420 nan 0.000 0.221 110 P C 1.726 179.014 177.300 -0.020 0.000 1.145 110 P CA 0.983 64.070 63.100 -0.021 0.000 0.795 110 P CB 0.051 31.735 31.700 -0.027 0.000 0.775 111 V N -1.591 118.312 119.914 -0.018 0.000 3.506 111 V HA -0.005 4.114 4.120 -0.001 0.000 0.263 111 V C 1.306 177.392 176.094 -0.012 0.000 1.203 111 V CA 0.055 62.344 62.300 -0.017 0.000 1.133 111 V CB -0.516 31.297 31.823 -0.015 0.000 0.802 111 V HN 0.177 nan 8.190 nan 0.000 0.459 112 C N 2.971 122.265 119.300 -0.010 0.000 2.596 112 C HA 0.194 4.653 4.460 -0.001 0.000 0.414 112 C C -1.773 173.213 174.990 -0.007 0.000 1.396 112 C CA -1.330 57.683 59.018 -0.007 0.000 1.698 112 C CB -0.100 27.636 27.740 -0.006 0.000 2.572 112 C HN 0.306 nan 8.230 nan 0.000 0.604 113 P HA 0.124 nan 4.420 nan 0.000 0.262 113 P C -1.958 175.339 177.300 -0.005 0.000 1.182 113 P CA -0.610 62.487 63.100 -0.006 0.000 0.761 113 P CB 0.140 31.838 31.700 -0.004 0.000 0.795 114 P HA -0.222 nan 4.420 nan 0.000 0.217 114 P C 1.314 178.612 177.300 -0.003 0.000 1.148 114 P CA 1.376 64.473 63.100 -0.005 0.000 0.828 114 P CB -0.160 31.537 31.700 -0.005 0.000 0.783 115 E N 0.443 120.641 120.200 -0.003 0.000 2.347 115 E HA -0.170 4.179 4.350 -0.001 0.000 0.196 115 E C 1.150 177.749 176.600 -0.001 0.000 1.008 115 E CA 1.221 57.620 56.400 -0.002 0.000 0.852 115 E CB -0.591 29.108 29.700 -0.002 0.000 0.783 115 E HN 0.364 nan 8.360 nan 0.000 0.505 116 E N 0.097 120.296 120.200 -0.002 0.000 2.476 116 E HA 0.071 4.420 4.350 -0.001 0.000 0.199 116 E C 1.700 178.300 176.600 -0.001 0.000 1.021 116 E CA -0.316 56.083 56.400 -0.001 0.000 0.907 116 E CB 0.355 30.055 29.700 -0.001 0.000 0.974 116 E HN 0.014 nan 8.360 nan 0.000 0.489 117 K N 1.412 121.811 120.400 -0.002 0.000 2.026 117 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 117 K C 1.118 177.718 176.600 -0.001 0.000 1.048 117 K CA 1.377 57.663 56.287 -0.002 0.000 0.929 117 K CB 0.033 32.531 32.500 -0.003 0.000 0.713 117 K HN 0.076 nan 8.250 nan 0.000 0.439 118 D N 0.167 120.567 120.400 0.000 0.000 2.117 118 D HA -0.125 4.514 4.640 -0.001 0.000 0.197 118 D C 1.707 178.008 176.300 0.002 0.000 0.987 118 D CA 1.401 55.402 54.000 0.001 0.000 0.829 118 D CB -0.162 40.638 40.800 0.001 0.000 0.961 118 D HN 0.255 nan 8.370 nan 0.000 0.460 119 A N 0.559 123.380 122.820 0.001 0.000 1.968 119 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 119 A C 2.070 179.656 177.584 0.003 0.000 1.169 119 A CA 1.055 53.093 52.037 0.002 0.000 0.638 119 A CB -0.217 18.784 19.000 0.002 0.000 0.812 119 A HN -0.053 nan 8.150 nan 0.000 0.446 120 K N -0.292 120.109 120.400 0.002 0.000 2.025 120 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 120 K C 1.892 178.494 176.600 0.002 0.000 1.049 120 K CA 1.394 57.683 56.287 0.003 0.000 0.933 120 K CB -0.646 31.854 32.500 0.001 0.000 0.714 120 K HN 0.411 nan 8.250 nan 0.000 0.438 121 L N 1.044 122.267 121.223 0.001 0.000 2.046 121 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 121 L C 2.172 179.042 176.870 0.000 0.000 1.077 121 L CA 2.193 57.033 54.840 -0.000 0.000 0.747 121 L CB -0.867 41.192 42.059 0.001 0.000 0.896 121 L HN 0.157 nan 8.230 nan 0.000 0.432 122 A N -0.811 122.010 122.820 0.002 0.000 1.933 122 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 122 A C 2.242 179.828 177.584 0.002 0.000 1.175 122 A CA 1.876 53.914 52.037 0.002 0.000 0.628 122 A CB -0.947 18.055 19.000 0.003 0.000 0.814 122 A HN 0.474 nan 8.150 nan 0.000 0.444 123 L N -0.076 121.150 121.223 0.004 0.000 2.056 123 L HA -0.071 4.268 4.340 -0.001 0.000 0.207 123 L C 2.239 179.117 176.870 0.013 0.000 1.078 123 L CA 1.558 56.403 54.840 0.008 0.000 0.749 123 L CB -0.365 41.701 42.059 0.011 0.000 0.901 123 L HN 0.441 nan 8.230 nan 0.000 0.433 124 I N -0.647 119.928 120.570 0.009 0.000 2.179 124 I HA -0.341 3.828 4.170 -0.001 0.000 0.242 124 I C 2.403 178.512 176.117 -0.014 0.000 1.088 124 I CA 1.477 62.780 61.300 0.006 0.000 1.357 124 I CB -0.402 37.593 38.000 -0.007 0.000 1.051 124 I HN 0.239 nan 8.210 nan 0.000 0.409 125 K N 0.267 120.655 120.400 -0.020 0.000 2.097 125 K HA -0.238 4.081 4.320 -0.001 0.000 0.206 125 K C 2.047 178.631 176.600 -0.027 0.000 1.049 125 K CA 1.474 57.741 56.287 -0.034 0.000 0.933 125 K CB -0.154 32.338 32.500 -0.014 0.000 0.717 125 K HN 0.165 nan 8.250 nan 0.000 0.442 126 E N 1.668 121.864 120.200 -0.008 0.000 2.077 126 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 126 E C 1.544 178.139 176.600 -0.009 0.000 0.989 126 E CA 1.593 57.992 56.400 -0.003 0.000 0.800 126 E CB 0.143 29.842 29.700 -0.000 0.000 0.746 126 E HN 0.135 nan 8.360 nan 0.000 0.452 127 K N -0.221 120.180 120.400 0.002 0.000 2.103 127 K HA -0.021 4.298 4.320 -0.001 0.000 0.204 127 K C 2.222 178.840 176.600 0.029 0.000 1.052 127 K CA 1.231 57.528 56.287 0.016 0.000 0.945 127 K CB -0.135 32.441 32.500 0.127 0.000 0.722 127 K HN 0.199 nan 8.250 nan 0.000 0.443 128 I N 1.305 121.850 120.570 -0.041 0.000 2.142 128 I HA -0.317 3.853 4.170 -0.001 0.000 0.240 128 I C 2.259 178.188 176.117 -0.314 0.000 1.078 128 I CA 1.467 62.580 61.300 -0.311 0.000 1.343 128 I CB -0.123 37.567 38.000 -0.518 0.000 1.046 128 I HN 0.111 nan 8.210 nan 0.000 0.405 129 K N 0.199 120.541 120.400 -0.097 0.000 2.155 129 K HA -0.084 4.236 4.320 -0.001 0.000 0.203 129 K C 1.539 178.263 176.600 0.207 0.000 1.052 129 K CA 1.069 57.445 56.287 0.150 0.000 0.948 129 K CB 0.005 32.589 32.500 0.140 0.000 0.728 129 K HN 0.364 nan 8.250 nan 0.000 0.448 130 N N -0.495 118.245 118.700 0.067 0.000 2.348 130 N HA -0.006 4.734 4.740 -0.001 0.000 0.183 130 N C 1.500 176.990 175.510 -0.033 0.000 1.094 130 N CA 0.381 53.456 53.050 0.042 0.000 0.885 130 N CB 0.662 39.154 38.487 0.010 0.000 1.065 130 N HN 0.137 nan 8.380 nan 0.000 0.472 131 R N -0.568 119.860 120.500 -0.121 0.000 2.107 131 R HA 0.136 4.475 4.340 -0.001 0.000 0.195 131 R C 1.440 177.541 176.300 -0.332 0.000 1.214 131 R CA 0.278 56.197 56.100 -0.301 0.000 1.129 131 R CB -0.162 29.826 30.300 -0.521 0.000 1.045 131 R HN -0.086 nan 8.270 nan 0.000 0.489 132 Y N -0.030 120.235 120.300 -0.058 0.000 2.176 132 Y HA -0.038 4.511 4.550 -0.002 0.000 0.291 132 Y C 2.113 178.082 175.900 0.115 0.000 1.122 132 Y CA 1.110 59.213 58.100 0.004 0.000 1.128 132 Y CB -0.435 38.092 38.460 0.113 0.000 1.005 132 Y HN 0.039 nan 8.280 nan 0.000 0.509 133 F N -0.004 119.885 119.950 -0.101 0.000 2.102 133 F HA -0.096 4.430 4.527 -0.002 0.000 0.298 133 F C -0.462 175.049 175.800 -0.482 0.000 1.105 133 F CA 0.583 58.270 58.000 -0.521 0.000 1.239 133 F CB -2.391 35.812 39.000 -1.327 0.000 0.991 133 F HN 0.062 nan 8.300 nan 0.000 0.474 134 P HA -0.160 nan 4.420 nan 0.000 0.215 134 P C 1.645 178.928 177.300 -0.028 0.000 1.153 134 P CA 2.331 65.515 63.100 0.141 0.000 0.853 134 P CB -0.210 31.586 31.700 0.160 0.000 0.788 135 A N -1.238 121.481 122.820 -0.168 0.000 1.883 135 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 135 A C 1.917 179.236 177.584 -0.441 0.000 1.186 135 A CA 1.749 53.569 52.037 -0.362 0.000 0.624 135 A CB -1.773 16.886 19.000 -0.569 0.000 0.822 135 A HN 0.098 nan 8.150 nan 0.000 0.444 136 F N -0.617 119.268 119.950 -0.107 0.000 2.234 136 F HA 0.051 4.577 4.527 -0.002 0.000 0.296 136 F C 2.242 177.941 175.800 -0.168 0.000 1.089 136 F CA 1.161 59.049 58.000 -0.187 0.000 1.343 136 F CB -0.695 38.197 39.000 -0.179 0.000 1.040 136 F HN 0.255 nan 8.300 nan 0.000 0.498 137 E N 1.140 121.357 120.200 0.028 0.000 2.097 137 E HA -0.264 4.085 4.350 -0.001 0.000 0.196 137 E C 2.191 178.790 176.600 -0.001 0.000 1.000 137 E CA 1.726 58.154 56.400 0.046 0.000 0.804 137 E CB -0.215 29.615 29.700 0.216 0.000 0.740 137 E HN 0.288 nan 8.360 nan 0.000 0.454 138 K N -0.444 119.938 120.400 -0.030 0.000 2.026 138 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 138 K C 2.019 178.548 176.600 -0.119 0.000 1.048 138 K CA 1.496 57.745 56.287 -0.064 0.000 0.929 138 K CB -0.120 32.338 32.500 -0.069 0.000 0.713 138 K HN 0.075 nan 8.250 nan 0.000 0.439 139 V N 1.930 121.751 119.914 -0.154 0.000 2.255 139 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 139 V C 2.384 178.264 176.094 -0.357 0.000 1.051 139 V CA 1.779 63.958 62.300 -0.201 0.000 1.018 139 V CB -0.412 31.257 31.823 -0.255 0.000 0.641 139 V HN 0.335 nan 8.190 nan 0.000 0.445 140 L N -0.356 120.735 121.223 -0.220 0.000 2.012 140 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 140 L C 2.583 179.304 176.870 -0.248 0.000 1.073 140 L CA 2.124 56.843 54.840 -0.202 0.000 0.748 140 L CB -0.578 41.452 42.059 -0.048 0.000 0.891 140 L HN 0.294 nan 8.230 nan 0.000 0.431 141 K N 0.116 120.421 120.400 -0.158 0.000 2.148 141 K HA -0.158 4.161 4.320 -0.001 0.000 0.204 141 K C 2.308 178.834 176.600 -0.124 0.000 1.050 141 K CA 1.328 57.556 56.287 -0.099 0.000 0.942 141 K CB -0.024 32.446 32.500 -0.050 0.000 0.724 141 K HN 0.348 nan 8.250 nan 0.000 0.446 142 S N 0.099 115.677 115.700 -0.203 0.000 2.383 142 S HA -0.207 4.263 4.470 -0.001 0.000 0.229 142 S C 1.691 176.251 174.600 -0.066 0.000 1.030 142 S CA 1.486 59.604 58.200 -0.136 0.000 1.002 142 S CB -0.605 62.519 63.200 -0.127 0.000 0.829 142 S HN 0.711 nan 8.310 nan 0.000 0.467 143 H N -1.742 117.353 119.070 0.042 0.000 3.058 143 H HA 0.541 5.095 4.556 -0.002 0.000 0.258 143 H C 1.537 176.884 175.328 0.032 0.000 1.015 143 H CA -0.239 55.835 56.048 0.043 0.000 1.210 143 H CB -0.658 29.141 29.762 0.062 0.000 1.481 143 H HN 0.443 nan 8.280 nan 0.000 0.492 144 G N 0.680 109.610 108.800 0.217 0.000 2.187 144 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.261 144 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.261 144 G C 0.007 175.022 174.900 0.190 0.000 1.000 144 G CA 0.671 45.866 45.100 0.158 0.000 0.718 144 G HN 0.615 nan 8.290 nan 0.000 0.519 145 Q N -0.734 119.278 119.800 0.353 0.000 2.256 145 Q HA 0.416 4.755 4.340 -0.001 0.000 0.232 145 Q C 0.528 176.546 176.000 0.029 0.000 0.965 145 Q CA -0.618 55.233 55.803 0.080 0.000 0.908 145 Q CB 0.685 29.334 28.738 -0.148 0.000 1.209 145 Q HN 0.105 nan 8.270 nan 0.000 0.489 146 D N -0.358 119.970 120.400 -0.120 0.000 2.312 146 D HA -0.018 4.622 4.640 -0.001 0.000 0.211 146 D C -0.514 175.437 176.300 -0.582 0.000 0.964 146 D CA 1.180 54.953 54.000 -0.378 0.000 0.877 146 D CB 0.218 40.669 40.800 -0.581 0.000 0.924 146 D HN 0.297 nan 8.370 nan 0.000 0.515 147 Y N -0.924 119.386 120.300 0.017 0.000 2.524 147 Y HA 0.321 4.870 4.550 -0.002 0.000 0.344 147 Y C 1.252 177.198 175.900 0.077 0.000 1.012 147 Y CA -0.904 57.213 58.100 0.028 0.000 1.068 147 Y CB 1.312 39.770 38.460 -0.003 0.000 1.249 147 Y HN -0.370 nan 8.280 nan 0.000 0.468 148 L N 0.700 122.108 121.223 0.308 0.000 2.046 148 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 148 L C -0.188 176.946 176.870 0.440 0.000 1.077 148 L CA 1.063 56.141 54.840 0.396 0.000 0.747 148 L CB -0.211 42.062 42.059 0.356 0.000 0.896 148 L HN 0.321 nan 8.230 nan 0.000 0.432 149 V N -1.074 118.998 119.914 0.263 0.000 2.686 149 V HA 0.539 4.659 4.120 -0.001 0.000 0.306 149 V C 0.655 176.783 176.094 0.056 0.000 1.065 149 V CA -0.227 62.173 62.300 0.167 0.000 0.894 149 V CB 1.318 33.223 31.823 0.137 0.000 1.004 149 V HN 0.359 nan 8.190 nan 0.000 0.424 150 G N 4.251 113.059 108.800 0.014 0.000 2.166 150 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.260 150 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.260 150 G C 0.588 175.473 174.900 -0.025 0.000 0.986 150 G CA 0.760 45.854 45.100 -0.011 0.000 0.683 150 G HN 1.464 nan 8.290 nan 0.000 0.527 151 N N -1.183 117.501 118.700 -0.027 0.000 2.721 151 N HA -0.189 4.550 4.740 -0.001 0.000 0.249 151 N C -0.054 175.491 175.510 0.059 0.000 1.072 151 N CA 2.326 55.404 53.050 0.046 0.000 0.710 151 N CB -0.884 37.609 38.487 0.011 0.000 0.993 151 N HN 1.204 nan 8.380 nan 0.000 0.547 152 K N -0.074 120.265 120.400 -0.101 0.000 2.557 152 K HA 0.356 4.675 4.320 -0.001 0.000 0.261 152 K C -0.916 175.264 176.600 -0.700 0.000 0.932 152 K CA -0.871 55.153 56.287 -0.438 0.000 0.829 152 K CB 0.820 33.196 32.500 -0.207 0.000 1.358 152 K HN 0.034 nan 8.250 nan 0.000 0.430 153 L N 3.366 123.910 121.223 -1.132 0.000 2.601 153 L HA 0.122 4.462 4.340 -0.001 0.000 0.277 153 L C -0.531 176.187 176.870 -0.253 0.000 1.219 153 L CA 1.335 55.786 54.840 -0.649 0.000 0.915 153 L CB 0.281 42.084 42.059 -0.427 0.000 1.160 153 L HN 0.742 nan 8.230 nan 0.000 0.494 154 S N 4.256 119.885 115.700 -0.119 0.000 2.697 154 S HA 0.562 5.032 4.470 -0.001 0.000 0.289 154 S C 0.833 175.362 174.600 -0.119 0.000 1.149 154 S CA -0.370 57.782 58.200 -0.080 0.000 0.850 154 S CB 1.258 64.448 63.200 -0.018 0.000 1.151 154 S HN 0.781 nan 8.310 nan 0.000 0.491 155 R N 0.293 120.676 120.500 -0.195 0.000 2.127 155 R HA -0.011 4.328 4.340 -0.001 0.000 0.238 155 R C 2.027 178.053 176.300 -0.456 0.000 1.134 155 R CA 1.521 57.364 56.100 -0.428 0.000 0.975 155 R CB -1.245 28.769 30.300 -0.476 0.000 0.865 155 R HN 0.657 nan 8.270 nan 0.000 0.447 156 A N 2.164 124.900 122.820 -0.141 0.000 1.908 156 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 156 A C 1.676 179.238 177.584 -0.038 0.000 1.181 156 A CA 1.899 53.944 52.037 0.013 0.000 0.627 156 A CB -0.489 18.632 19.000 0.201 0.000 0.818 156 A HN 0.438 nan 8.150 nan 0.000 0.445 157 D N 0.007 120.397 120.400 -0.016 0.000 2.117 157 D HA -0.124 4.515 4.640 -0.001 0.000 0.198 157 D C 1.938 178.206 176.300 -0.054 0.000 0.982 157 D CA 1.186 55.190 54.000 0.006 0.000 0.828 157 D CB -0.275 40.603 40.800 0.131 0.000 0.967 157 D HN 0.346 nan 8.370 nan 0.000 0.464 158 I N 1.394 121.901 120.570 -0.106 0.000 2.202 158 I HA -0.204 3.965 4.170 -0.001 0.000 0.242 158 I C 2.337 178.359 176.117 -0.158 0.000 1.091 158 I CA 1.313 62.559 61.300 -0.092 0.000 1.368 158 I CB -1.442 36.484 38.000 -0.123 0.000 1.058 158 I HN 0.086 nan 8.210 nan 0.000 0.410 159 H N 0.267 119.246 119.070 -0.152 0.000 2.353 159 H HA -0.126 4.429 4.556 -0.002 0.000 0.300 159 H C 2.128 177.275 175.328 -0.302 0.000 1.090 159 H CA 1.158 57.072 56.048 -0.224 0.000 1.327 159 H CB -0.607 29.065 29.762 -0.150 0.000 1.383 159 H HN 0.177 nan 8.280 nan 0.000 0.508 160 L N 0.431 121.548 121.223 -0.177 0.000 2.027 160 L HA -0.103 4.237 4.340 -0.001 0.000 0.206 160 L C 2.378 179.072 176.870 -0.294 0.000 1.074 160 L CA 1.153 55.804 54.840 -0.314 0.000 0.745 160 L CB -0.744 41.066 42.059 -0.416 0.000 0.898 160 L HN -0.007 nan 8.230 nan 0.000 0.433 161 V N -0.061 119.710 119.914 -0.239 0.000 2.427 161 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 161 V C 2.580 178.491 176.094 -0.305 0.000 1.051 161 V CA 1.833 64.025 62.300 -0.179 0.000 1.048 161 V CB -0.699 31.125 31.823 0.002 0.000 0.666 161 V HN 0.618 nan 8.190 nan 0.000 0.456 162 E N 0.105 119.849 120.200 -0.760 0.000 2.070 162 E HA -0.301 4.048 4.350 -0.001 0.000 0.197 162 E C 2.199 178.220 176.600 -0.965 0.000 1.004 162 E CA 1.893 57.462 56.400 -1.385 0.000 0.805 162 E CB -0.184 28.490 29.700 -1.711 0.000 0.744 162 E HN 0.445 nan 8.360 nan 0.000 0.451 163 L N 1.036 121.922 121.223 -0.562 0.000 2.083 163 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 163 L C 2.195 178.970 176.870 -0.159 0.000 1.083 163 L CA 1.391 56.058 54.840 -0.288 0.000 0.752 163 L CB -0.366 41.608 42.059 -0.143 0.000 0.899 163 L HN 0.240 nan 8.230 nan 0.000 0.433 164 L N -1.966 119.148 121.223 -0.181 0.000 2.042 164 L HA -0.274 4.065 4.340 -0.001 0.000 0.210 164 L C 2.494 179.280 176.870 -0.139 0.000 1.076 164 L CA 1.543 56.307 54.840 -0.126 0.000 0.749 164 L CB -0.921 40.990 42.059 -0.248 0.000 0.893 164 L HN 0.247 nan 8.230 nan 0.000 0.432 165 Y N -0.961 119.222 120.300 -0.195 0.000 2.151 165 Y HA -0.310 4.239 4.550 -0.002 0.000 0.284 165 Y C 2.552 178.458 175.900 0.010 0.000 1.166 165 Y CA 1.788 59.820 58.100 -0.113 0.000 1.163 165 Y CB -0.483 37.890 38.460 -0.145 0.000 0.974 165 Y HN 0.089 nan 8.280 nan 0.000 0.511 166 Y N -1.738 118.653 120.300 0.151 0.000 2.220 166 Y HA -0.149 4.400 4.550 -0.001 0.000 0.291 166 Y C 2.488 178.428 175.900 0.067 0.000 1.129 166 Y CA 0.300 58.456 58.100 0.093 0.000 1.161 166 Y CB -1.331 37.153 38.460 0.040 0.000 0.997 166 Y HN -0.120 nan 8.280 nan 0.000 0.522 167 V N 0.368 120.404 119.914 0.204 0.000 2.392 167 V HA -0.306 3.813 4.120 -0.001 0.000 0.249 167 V C 2.353 178.525 176.094 0.130 0.000 1.059 167 V CA 2.206 64.592 62.300 0.144 0.000 1.051 167 V CB -0.568 31.375 31.823 0.200 0.000 0.658 167 V HN 0.403 nan 8.190 nan 0.000 0.455 168 E N 0.184 120.455 120.200 0.119 0.000 2.051 168 E HA -0.263 4.086 4.350 -0.001 0.000 0.192 168 E C 2.208 178.871 176.600 0.104 0.000 0.991 168 E CA 1.625 58.077 56.400 0.088 0.000 0.799 168 E CB -0.112 29.604 29.700 0.026 0.000 0.748 168 E HN 0.708 nan 8.360 nan 0.000 0.449 169 E N 0.203 120.490 120.200 0.145 0.000 2.097 169 E HA -0.239 4.110 4.350 -0.001 0.000 0.196 169 E C 2.170 178.827 176.600 0.096 0.000 1.000 169 E CA 1.231 57.713 56.400 0.137 0.000 0.804 169 E CB -0.140 29.669 29.700 0.182 0.000 0.740 169 E HN 0.224 nan 8.360 nan 0.000 0.454 170 L N 0.641 121.920 121.223 0.094 0.000 2.005 170 L HA -0.057 4.283 4.340 -0.001 0.000 0.207 170 L C 0.260 177.161 176.870 0.050 0.000 1.072 170 L CA 1.520 56.396 54.840 0.061 0.000 0.744 170 L CB 0.454 42.544 42.059 0.050 0.000 0.895 170 L HN -0.050 nan 8.230 nan 0.000 0.433 171 D N -2.082 118.353 120.400 0.059 0.000 2.333 171 D HA 0.099 4.738 4.640 -0.001 0.000 0.225 171 D C 0.595 176.939 176.300 0.072 0.000 1.345 171 D CA 0.625 54.657 54.000 0.055 0.000 0.971 171 D CB 1.053 41.878 40.800 0.041 0.000 1.451 171 D HN 0.184 nan 8.370 nan 0.000 0.561 172 S N 1.189 116.929 115.700 0.067 0.000 2.547 172 S HA -0.143 4.326 4.470 -0.001 0.000 0.235 172 S C 1.657 176.304 174.600 0.078 0.000 0.980 172 S CA 1.167 59.408 58.200 0.068 0.000 0.941 172 S CB -0.162 63.069 63.200 0.052 0.000 0.763 172 S HN 0.359 nan 8.310 nan 0.000 0.532 173 S N 1.234 116.981 115.700 0.078 0.000 2.501 173 S HA 0.224 4.693 4.470 -0.001 0.000 0.220 173 S C 1.664 176.344 174.600 0.133 0.000 0.997 173 S CA -0.039 58.211 58.200 0.084 0.000 0.919 173 S CB -0.675 62.560 63.200 0.060 0.000 0.778 173 S HN 0.524 nan 8.310 nan 0.000 0.523 174 L N 0.575 121.896 121.223 0.162 0.000 2.083 174 L HA 0.125 4.464 4.340 -0.001 0.000 0.209 174 L C 2.461 179.626 176.870 0.492 0.000 1.083 174 L CA 1.245 56.225 54.840 0.233 0.000 0.752 174 L CB -0.370 41.755 42.059 0.110 0.000 0.899 174 L HN 0.364 nan 8.230 nan 0.000 0.433 175 I N -0.399 120.454 120.570 0.472 0.000 3.251 175 I HA -0.187 3.982 4.170 -0.001 0.000 0.277 175 I C 2.477 178.803 176.117 0.350 0.000 1.268 175 I CA 0.588 62.175 61.300 0.477 0.000 1.449 175 I CB 0.127 38.236 38.000 0.181 0.000 1.083 175 I HN 0.306 nan 8.210 nan 0.000 0.464 176 S N 0.099 115.930 115.700 0.219 0.000 2.402 176 S HA -0.208 4.261 4.470 -0.001 0.000 0.233 176 S C 1.840 176.443 174.600 0.005 0.000 1.030 176 S CA 1.474 59.727 58.200 0.088 0.000 1.003 176 S CB -0.733 62.500 63.200 0.055 0.000 0.813 176 S HN 0.590 nan 8.310 nan 0.000 0.477 177 S N -0.138 115.506 115.700 -0.092 0.000 2.597 177 S HA 0.387 4.856 4.470 -0.001 0.000 0.224 177 S C -0.307 173.913 174.600 -0.633 0.000 0.955 177 S CA -0.945 57.032 58.200 -0.371 0.000 0.933 177 S CB -0.683 62.227 63.200 -0.483 0.000 0.788 177 S HN 0.399 nan 8.310 nan 0.000 0.488 178 F N 2.224 122.182 119.950 0.012 0.000 2.451 178 F HA 0.454 4.980 4.527 -0.001 0.000 0.367 178 F C -1.790 173.970 175.800 -0.066 0.000 1.100 178 F CA -2.342 55.641 58.000 -0.030 0.000 1.171 178 F CB 1.592 40.554 39.000 -0.064 0.000 1.405 178 F HN -0.013 nan 8.300 nan 0.000 0.482 179 P HA -0.168 nan 4.420 nan 0.000 0.216 179 P C 1.570 178.872 177.300 0.004 0.000 1.150 179 P CA 1.489 64.596 63.100 0.012 0.000 0.837 179 P CB 0.526 32.221 31.700 -0.008 0.000 0.786 180 L N -1.315 119.916 121.223 0.014 0.000 2.109 180 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 180 L C 2.875 179.715 176.870 -0.050 0.000 1.086 180 L CA 1.000 55.831 54.840 -0.014 0.000 0.760 180 L CB -1.049 41.007 42.059 -0.006 0.000 0.910 180 L HN -0.114 nan 8.230 nan 0.000 0.437 181 L N -0.035 121.145 121.223 -0.072 0.000 2.046 181 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 181 L C 2.687 179.457 176.870 -0.166 0.000 1.077 181 L CA 1.458 56.186 54.840 -0.187 0.000 0.747 181 L CB -0.450 41.376 42.059 -0.388 0.000 0.896 181 L HN 0.219 nan 8.230 nan 0.000 0.432 182 K N -0.015 120.321 120.400 -0.105 0.000 2.063 182 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 182 K C 2.203 178.759 176.600 -0.074 0.000 1.048 182 K CA 1.570 57.806 56.287 -0.084 0.000 0.928 182 K CB -0.308 32.168 32.500 -0.040 0.000 0.713 182 K HN 0.310 nan 8.250 nan 0.000 0.442 183 A N 1.123 123.908 122.820 -0.059 0.000 1.898 183 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 183 A C 2.106 179.650 177.584 -0.066 0.000 1.181 183 A CA 1.052 53.058 52.037 -0.053 0.000 0.620 183 A CB -0.495 18.479 19.000 -0.043 0.000 0.819 183 A HN 0.241 nan 8.150 nan 0.000 0.442 184 L N 0.064 121.238 121.223 -0.081 0.000 2.017 184 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 184 L C 2.366 179.197 176.870 -0.064 0.000 1.073 184 L CA 2.674 57.462 54.840 -0.086 0.000 0.745 184 L CB -0.475 41.527 42.059 -0.096 0.000 0.894 184 L HN 0.461 nan 8.230 nan 0.000 0.432 185 K N -1.360 118.987 120.400 -0.087 0.000 2.044 185 K HA -0.216 4.103 4.320 -0.001 0.000 0.210 185 K C 1.896 178.493 176.600 -0.004 0.000 1.049 185 K CA 2.236 58.479 56.287 -0.073 0.000 0.927 185 K CB -0.326 32.067 32.500 -0.178 0.000 0.713 185 K HN 0.431 nan 8.250 nan 0.000 0.443 186 T N 0.793 115.333 114.554 -0.023 0.000 2.652 186 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 186 T C 1.874 176.589 174.700 0.025 0.000 1.039 186 T CA 1.521 63.626 62.100 0.008 0.000 1.153 186 T CB -0.210 68.652 68.868 -0.011 0.000 0.863 186 T HN 0.327 nan 8.240 nan 0.000 0.428 187 R N 0.341 120.838 120.500 -0.004 0.000 2.080 187 R HA -0.037 4.302 4.340 -0.001 0.000 0.236 187 R C 2.480 178.803 176.300 0.038 0.000 1.137 187 R CA 1.263 57.357 56.100 -0.010 0.000 0.943 187 R CB -0.498 29.752 30.300 -0.082 0.000 0.846 187 R HN 0.314 nan 8.270 nan 0.000 0.431 188 I N 0.858 121.463 120.570 0.058 0.000 2.226 188 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 188 I C 2.107 178.322 176.117 0.164 0.000 1.100 188 I CA 1.427 62.803 61.300 0.126 0.000 1.374 188 I CB -1.154 36.928 38.000 0.137 0.000 1.057 188 I HN 0.075 nan 8.210 nan 0.000 0.413 189 S N 0.957 116.769 115.700 0.186 0.000 2.442 189 S HA -0.093 4.376 4.470 -0.001 0.000 0.236 189 S C 1.532 176.210 174.600 0.131 0.000 1.007 189 S CA 0.838 59.167 58.200 0.216 0.000 0.965 189 S CB -0.276 63.092 63.200 0.280 0.000 0.773 189 S HN 0.505 nan 8.310 nan 0.000 0.504 190 N N 0.667 119.425 118.700 0.097 0.000 2.280 190 N HA 0.192 4.931 4.740 -0.001 0.000 0.192 190 N C -0.205 175.342 175.510 0.062 0.000 1.109 190 N CA 0.021 53.112 53.050 0.068 0.000 0.855 190 N CB 0.235 38.752 38.487 0.050 0.000 0.974 190 N HN 0.354 nan 8.380 nan 0.000 0.482 191 L N 2.110 123.380 121.223 0.078 0.000 2.490 191 L HA 0.047 4.386 4.340 -0.001 0.000 0.274 191 L C -1.062 175.839 176.870 0.051 0.000 1.201 191 L CA -1.129 53.755 54.840 0.073 0.000 0.869 191 L CB 0.372 42.489 42.059 0.096 0.000 1.123 191 L HN -0.170 nan 8.230 nan 0.000 0.484 192 P HA -0.228 nan 4.420 nan 0.000 0.215 192 P C 1.580 178.888 177.300 0.013 0.000 1.163 192 P CA 1.950 65.062 63.100 0.020 0.000 0.894 192 P CB -0.036 31.671 31.700 0.013 0.000 0.791 193 T N -3.379 111.179 114.554 0.007 0.000 2.788 193 T HA -0.094 4.255 4.350 -0.001 0.000 0.268 193 T C 1.802 176.503 174.700 0.003 0.000 1.044 193 T CA 1.366 63.461 62.100 -0.008 0.000 1.139 193 T CB -1.431 67.417 68.868 -0.033 0.000 0.867 193 T HN -0.101 nan 8.240 nan 0.000 0.454 194 V N 1.430 121.356 119.914 0.020 0.000 2.488 194 V HA 0.013 4.132 4.120 -0.001 0.000 0.246 194 V C 2.796 178.912 176.094 0.036 0.000 1.046 194 V CA 1.401 63.721 62.300 0.034 0.000 1.053 194 V CB -0.601 31.282 31.823 0.101 0.000 0.679 194 V HN 0.471 nan 8.190 nan 0.000 0.458 195 K N 0.468 120.891 120.400 0.038 0.000 2.057 195 K HA -0.235 4.084 4.320 -0.001 0.000 0.207 195 K C 2.321 178.916 176.600 -0.007 0.000 1.049 195 K CA 1.640 57.941 56.287 0.022 0.000 0.931 195 K CB -0.119 32.398 32.500 0.028 0.000 0.714 195 K HN 0.309 nan 8.250 nan 0.000 0.440 196 K N -0.216 120.185 120.400 0.000 0.000 2.057 196 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 196 K C 2.042 178.626 176.600 -0.026 0.000 1.049 196 K CA 1.319 57.598 56.287 -0.014 0.000 0.931 196 K CB -0.213 32.284 32.500 -0.006 0.000 0.714 196 K HN 0.098 nan 8.250 nan 0.000 0.440 197 F N 1.515 121.352 119.950 -0.189 0.000 2.216 197 F HA -0.130 4.397 4.527 -0.001 0.000 0.300 197 F C 1.621 177.222 175.800 -0.331 0.000 1.085 197 F CA 1.179 59.008 58.000 -0.286 0.000 1.326 197 F CB 0.016 38.769 39.000 -0.413 0.000 1.027 197 F HN -0.037 nan 8.300 nan 0.000 0.497 198 L N -0.524 120.519 121.223 -0.300 0.000 2.313 198 L HA -0.034 4.305 4.340 -0.001 0.000 0.214 198 L C 1.002 177.731 176.870 -0.235 0.000 1.119 198 L CA 0.250 54.889 54.840 -0.334 0.000 0.809 198 L CB -0.532 41.416 42.059 -0.184 0.000 0.933 198 L HN 0.036 nan 8.230 nan 0.000 0.449 199 Q N 0.456 120.152 119.800 -0.173 0.000 2.373 199 Q HA 0.153 4.493 4.340 -0.001 0.000 0.255 199 Q C -2.056 173.854 176.000 -0.149 0.000 0.980 199 Q CA -1.945 53.785 55.803 -0.122 0.000 0.882 199 Q CB 0.265 28.955 28.738 -0.080 0.000 1.249 199 Q HN -0.055 nan 8.270 nan 0.000 0.438 200 P HA -0.069 nan 4.420 nan 0.000 0.266 200 P C 0.306 177.548 177.300 -0.097 0.000 1.193 200 P CA 0.963 64.004 63.100 -0.099 0.000 0.770 200 P CB 0.355 32.018 31.700 -0.062 0.000 0.836 201 G N 0.637 109.381 108.800 -0.094 0.000 2.179 201 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.260 201 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.260 201 G C 0.383 175.228 174.900 -0.093 0.000 0.977 201 G CA 0.317 45.371 45.100 -0.076 0.000 0.641 201 G HN 0.855 nan 8.290 nan 0.000 0.533 202 S N -0.022 115.589 115.700 -0.147 0.000 2.681 202 S HA 0.716 5.185 4.470 -0.001 0.000 0.270 202 S C -0.575 173.945 174.600 -0.134 0.000 1.209 202 S CA -0.404 57.696 58.200 -0.167 0.000 0.988 202 S CB 2.029 65.048 63.200 -0.302 0.000 1.006 202 S HN 0.043 nan 8.310 nan 0.000 0.558 203 P HA 0.026 nan 4.420 nan 0.000 0.239 203 P C 0.305 177.657 177.300 0.086 0.000 1.184 203 P CA 0.219 63.402 63.100 0.138 0.000 0.760 203 P CB -0.121 31.786 31.700 0.345 0.000 0.884 204 R N 1.518 121.796 120.500 -0.369 0.000 2.585 204 R HA 0.046 4.385 4.340 -0.001 0.000 0.275 204 R C 0.152 176.371 176.300 -0.135 0.000 1.018 204 R CA 0.346 56.139 56.100 -0.512 0.000 1.072 204 R CB 0.312 29.869 30.300 -1.239 0.000 0.953 204 R HN -0.110 nan 8.270 nan 0.000 0.419 205 K N 5.462 125.889 120.400 0.045 0.000 2.123 205 K HA 0.419 4.738 4.320 -0.001 0.000 0.259 205 K C -2.241 174.405 176.600 0.076 0.000 0.960 205 K CA -1.965 54.368 56.287 0.077 0.000 0.872 205 K CB 1.521 34.109 32.500 0.147 0.000 1.079 205 K HN 0.545 nan 8.250 nan 0.000 0.440 206 P HA 0.290 nan 4.420 nan 0.000 0.276 206 P C -2.553 174.781 177.300 0.057 0.000 1.261 206 P CA -1.507 61.620 63.100 0.046 0.000 0.800 206 P CB -0.423 31.286 31.700 0.015 0.000 1.066 207 P HA 0.168 nan 4.420 nan 0.000 0.270 207 P C 0.155 177.460 177.300 0.009 0.000 1.223 207 P CA 0.111 63.228 63.100 0.029 0.000 0.785 207 P CB 0.254 31.978 31.700 0.040 0.000 0.923 208 M N 2.522 122.118 119.600 -0.007 0.000 2.217 208 M HA 0.107 4.587 4.480 -0.001 0.000 0.354 208 M C 0.108 176.399 176.300 -0.014 0.000 1.225 208 M CA 0.124 55.415 55.300 -0.014 0.000 1.137 208 M CB 0.298 32.884 32.600 -0.024 0.000 1.576 208 M HN 0.368 nan 8.290 nan 0.000 0.461 209 D N 0.000 120.389 120.400 -0.018 0.000 6.856 209 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 209 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 209 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 209 D HN 0.000 nan 8.370 nan 0.000 0.683