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 1sur_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKLDLNALNE LPKVDRILAL AETNAELEKL DAEGRVAWAL DNLPGEYVLS DATA SEQUENCE SSFGIQAAVS LHLVNQIRPD IPVILTDTGY LFPETYRFID ELTDKLKLNL DATA SEQUENCE KVYRATESAA WQEARYGKLW EQGVEGIEKY NDINKVEPMN RALKELNAQT DATA SEQUENCE WFAGLRREQS GSRANLPVLA IQRGVFKVLP IIDWDNRTIY QYLQKHGLKY DATA SEQUENCE HPLWDEGYLS VGDTH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.632 174.600 0.054 0.000 1.055 1 S CA 0.000 58.226 58.200 0.044 0.000 1.107 1 S CB 0.000 63.229 63.200 0.049 0.000 0.593 2 K N 2.313 122.733 120.400 0.033 0.000 2.484 2 K HA 0.235 4.554 4.320 -0.000 0.000 0.280 2 K C -0.142 176.492 176.600 0.057 0.000 1.013 2 K CA 0.121 56.420 56.287 0.021 0.000 1.029 2 K CB 0.266 32.757 32.500 -0.016 0.000 0.902 2 K HN 0.391 nan 8.250 nan 0.000 0.481 3 L N 2.523 123.792 121.223 0.077 0.000 2.525 3 L HA -0.067 4.273 4.340 -0.000 0.000 0.278 3 L C 0.704 177.701 176.870 0.212 0.000 1.218 3 L CA 0.236 55.169 54.840 0.154 0.000 0.878 3 L CB -0.005 42.160 42.059 0.177 0.000 1.127 3 L HN 0.573 nan 8.230 nan 0.000 0.492 4 D N 2.954 123.473 120.400 0.198 0.000 2.412 4 D HA 0.103 4.742 4.640 -0.000 0.000 0.224 4 D C 0.556 176.938 176.300 0.137 0.000 1.093 4 D CA -0.525 53.566 54.000 0.152 0.000 0.850 4 D CB 1.479 42.328 40.800 0.081 0.000 1.046 4 D HN 0.348 nan 8.370 nan 0.000 0.507 5 L N 5.231 126.529 121.223 0.124 0.000 2.012 5 L HA -0.163 4.176 4.340 -0.000 0.000 0.210 5 L C 1.372 178.172 176.870 -0.117 0.000 1.073 5 L CA 1.989 56.739 54.840 -0.149 0.000 0.748 5 L CB -0.784 41.120 42.059 -0.258 0.000 0.891 5 L HN 0.442 nan 8.230 nan 0.000 0.431 6 N N -0.563 118.107 118.700 -0.051 0.000 2.120 6 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 6 N C 1.848 177.340 175.510 -0.030 0.000 1.024 6 N CA 1.292 54.316 53.050 -0.043 0.000 0.852 6 N CB -0.354 38.119 38.487 -0.023 0.000 1.003 6 N HN 0.513 nan 8.380 nan 0.000 0.424 7 A N 1.035 123.851 122.820 -0.007 0.000 1.877 7 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 7 A C 1.996 179.578 177.584 -0.005 0.000 1.186 7 A CA 1.047 53.086 52.037 0.002 0.000 0.620 7 A CB -0.632 18.380 19.000 0.021 0.000 0.822 7 A HN 0.098 nan 8.150 nan 0.000 0.443 8 L N 0.694 121.914 121.223 -0.006 0.000 2.042 8 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 8 L C 1.987 178.830 176.870 -0.045 0.000 1.076 8 L CA 1.661 56.493 54.840 -0.015 0.000 0.749 8 L CB -1.490 40.559 42.059 -0.016 0.000 0.893 8 L HN 0.374 nan 8.230 nan 0.000 0.432 9 N N -0.328 118.327 118.700 -0.075 0.000 2.364 9 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 9 N C 1.513 176.997 175.510 -0.043 0.000 1.022 9 N CA 0.658 53.664 53.050 -0.073 0.000 0.883 9 N CB 0.004 38.438 38.487 -0.089 0.000 0.965 9 N HN 0.358 nan 8.380 nan 0.000 0.438 10 E N 0.223 120.404 120.200 -0.031 0.000 2.482 10 E HA 0.080 4.430 4.350 -0.000 0.000 0.196 10 E C 0.401 176.993 176.600 -0.013 0.000 1.047 10 E CA 0.071 56.459 56.400 -0.020 0.000 0.869 10 E CB 0.210 29.901 29.700 -0.014 0.000 0.836 10 E HN 0.387 nan 8.360 nan 0.000 0.520 11 L N 1.334 122.550 121.223 -0.013 0.000 2.360 11 L HA 0.336 4.676 4.340 -0.000 0.000 0.271 11 L C -2.178 174.688 176.870 -0.008 0.000 1.057 11 L CA -2.240 52.596 54.840 -0.007 0.000 0.803 11 L CB 0.620 42.679 42.059 -0.000 0.000 1.207 11 L HN -0.277 nan 8.230 nan 0.000 0.445 12 P HA 0.017 nan 4.420 nan 0.000 0.269 12 P C 0.160 177.457 177.300 -0.004 0.000 1.209 12 P CA -0.268 62.829 63.100 -0.005 0.000 0.776 12 P CB 0.692 32.391 31.700 -0.002 0.000 0.876 13 K N 2.059 122.457 120.400 -0.005 0.000 2.059 13 K HA -0.199 4.121 4.320 -0.000 0.000 0.212 13 K C 1.577 178.177 176.600 -0.000 0.000 1.050 13 K CA 1.902 58.187 56.287 -0.004 0.000 0.927 13 K CB -0.959 31.539 32.500 -0.003 0.000 0.714 13 K HN 0.105 nan 8.250 nan 0.000 0.447 14 V N 1.803 121.718 119.914 0.000 0.000 2.380 14 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 14 V C 1.615 177.711 176.094 0.003 0.000 1.063 14 V CA 2.332 64.633 62.300 0.001 0.000 1.055 14 V CB -0.460 31.364 31.823 0.001 0.000 0.657 14 V HN 0.475 nan 8.190 nan 0.000 0.455 15 D N -0.950 119.453 120.400 0.004 0.000 2.277 15 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 15 D C 2.338 178.645 176.300 0.011 0.000 0.962 15 D CA 0.559 54.564 54.000 0.007 0.000 0.865 15 D CB -0.099 40.704 40.800 0.006 0.000 0.939 15 D HN 0.425 nan 8.370 nan 0.000 0.510 16 R N 0.404 120.910 120.500 0.010 0.000 2.075 16 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 16 R C 2.494 178.809 176.300 0.025 0.000 1.126 16 R CA 0.607 56.718 56.100 0.018 0.000 0.963 16 R CB -0.132 30.173 30.300 0.008 0.000 0.858 16 R HN 0.193 nan 8.270 nan 0.000 0.435 17 I N 0.945 121.524 120.570 0.015 0.000 2.208 17 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 17 I C 2.207 178.331 176.117 0.011 0.000 1.097 17 I CA 1.382 62.689 61.300 0.012 0.000 1.363 17 I CB -0.288 37.714 38.000 0.004 0.000 1.051 17 I HN 0.169 nan 8.210 nan 0.000 0.413 18 L N 0.462 121.691 121.223 0.010 0.000 2.083 18 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 18 L C 2.801 179.680 176.870 0.015 0.000 1.083 18 L CA 1.279 56.125 54.840 0.009 0.000 0.752 18 L CB -0.698 41.366 42.059 0.008 0.000 0.899 18 L HN 0.252 nan 8.230 nan 0.000 0.433 19 A N -0.270 122.565 122.820 0.025 0.000 2.015 19 A HA -0.065 4.254 4.320 -0.000 0.000 0.219 19 A C 2.083 179.694 177.584 0.043 0.000 1.163 19 A CA 1.118 53.177 52.037 0.036 0.000 0.646 19 A CB -0.344 18.685 19.000 0.048 0.000 0.806 19 A HN 0.418 nan 8.150 nan 0.000 0.448 20 L N -1.410 119.837 121.223 0.041 0.000 2.585 20 L HA 0.136 4.476 4.340 -0.000 0.000 0.226 20 L C 2.698 179.565 176.870 -0.004 0.000 1.113 20 L CA 0.451 55.312 54.840 0.036 0.000 0.876 20 L CB -0.304 41.791 42.059 0.060 0.000 1.072 20 L HN 0.377 nan 8.230 nan 0.000 0.468 21 A N 0.778 123.595 122.820 -0.005 0.000 1.892 21 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 21 A C 2.243 179.806 177.584 -0.036 0.000 1.188 21 A CA 2.192 54.217 52.037 -0.020 0.000 0.631 21 A CB -0.406 18.587 19.000 -0.012 0.000 0.822 21 A HN 0.481 nan 8.150 nan 0.000 0.447 22 E N -1.038 119.145 120.200 -0.028 0.000 2.051 22 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 22 E C 2.026 178.581 176.600 -0.076 0.000 0.991 22 E CA 1.687 58.064 56.400 -0.038 0.000 0.799 22 E CB -0.199 29.490 29.700 -0.018 0.000 0.748 22 E HN 0.547 nan 8.360 nan 0.000 0.449 23 T N 1.246 115.749 114.554 -0.086 0.000 2.759 23 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 23 T C 1.597 176.147 174.700 -0.249 0.000 1.042 23 T CA 1.164 63.153 62.100 -0.184 0.000 1.140 23 T CB -0.245 68.528 68.868 -0.157 0.000 0.864 23 T HN 0.165 nan 8.240 nan 0.000 0.455 24 N N 0.948 119.553 118.700 -0.159 0.000 2.309 24 N HA 0.057 4.796 4.740 -0.000 0.000 0.182 24 N C 2.006 177.438 175.510 -0.130 0.000 1.018 24 N CA 0.981 53.943 53.050 -0.147 0.000 0.876 24 N CB -0.256 38.178 38.487 -0.088 0.000 0.972 24 N HN 0.426 nan 8.380 nan 0.000 0.434 25 A N 1.085 123.840 122.820 -0.109 0.000 1.968 25 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 25 A C 2.003 179.523 177.584 -0.106 0.000 1.169 25 A CA 1.039 53.025 52.037 -0.086 0.000 0.638 25 A CB -0.062 18.900 19.000 -0.062 0.000 0.812 25 A HN 0.097 nan 8.150 nan 0.000 0.446 26 E N 0.148 120.258 120.200 -0.151 0.000 2.112 26 E HA -0.006 4.344 4.350 -0.000 0.000 0.190 26 E C 2.023 178.490 176.600 -0.222 0.000 0.979 26 E CA 0.559 56.855 56.400 -0.172 0.000 0.814 26 E CB -0.434 29.148 29.700 -0.197 0.000 0.762 26 E HN 0.647 nan 8.360 nan 0.000 0.460 27 L N 0.818 121.858 121.223 -0.305 0.000 2.131 27 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 27 L C 2.448 179.229 176.870 -0.149 0.000 1.092 27 L CA 1.035 55.696 54.840 -0.298 0.000 0.759 27 L CB -0.267 41.581 42.059 -0.352 0.000 0.903 27 L HN 0.083 nan 8.230 nan 0.000 0.435 28 E N 0.813 120.943 120.200 -0.117 0.000 2.204 28 E HA -0.209 4.140 4.350 -0.000 0.000 0.195 28 E C 1.927 178.504 176.600 -0.038 0.000 0.990 28 E CA 1.291 57.654 56.400 -0.062 0.000 0.821 28 E CB 0.091 29.759 29.700 -0.053 0.000 0.750 28 E HN 0.318 nan 8.360 nan 0.000 0.477 29 K N -0.555 119.813 120.400 -0.053 0.000 2.365 29 K HA 0.104 4.424 4.320 -0.000 0.000 0.197 29 K C 0.351 176.942 176.600 -0.015 0.000 1.042 29 K CA 0.073 56.342 56.287 -0.031 0.000 0.987 29 K CB 0.169 32.646 32.500 -0.038 0.000 0.779 29 K HN 0.131 nan 8.250 nan 0.000 0.484 30 L N 1.857 123.066 121.223 -0.024 0.000 2.468 30 L HA 0.090 4.430 4.340 -0.000 0.000 0.254 30 L C 0.335 177.232 176.870 0.045 0.000 1.171 30 L CA -0.854 53.991 54.840 0.007 0.000 0.809 30 L CB 0.261 42.317 42.059 -0.004 0.000 1.155 30 L HN 0.151 nan 8.230 nan 0.000 0.473 31 D N -0.057 120.389 120.400 0.076 0.000 2.437 31 D HA 0.311 4.951 4.640 -0.000 0.000 0.259 31 D C 0.713 177.101 176.300 0.147 0.000 1.118 31 D CA -0.263 53.819 54.000 0.135 0.000 1.017 31 D CB 1.102 41.984 40.800 0.137 0.000 1.120 31 D HN 0.517 nan 8.370 nan 0.000 0.541 32 A N 0.412 123.369 122.820 0.229 0.000 1.903 32 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 32 A C 1.897 179.510 177.584 0.048 0.000 1.191 32 A CA 2.116 54.208 52.037 0.091 0.000 0.638 32 A CB -0.993 18.001 19.000 -0.010 0.000 0.823 32 A HN 0.660 nan 8.150 nan 0.000 0.451 33 E N -0.513 119.742 120.200 0.092 0.000 2.077 33 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 33 E C 2.102 178.732 176.600 0.051 0.000 0.989 33 E CA 1.204 57.635 56.400 0.051 0.000 0.800 33 E CB -0.614 29.135 29.700 0.082 0.000 0.746 33 E HN 0.578 nan 8.360 nan 0.000 0.452 34 G N 0.251 109.097 108.800 0.077 0.000 2.421 34 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 34 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 34 G C 1.492 176.469 174.900 0.129 0.000 1.143 34 G CA 0.413 45.567 45.100 0.091 0.000 0.784 34 G HN 0.102 nan 8.290 nan 0.000 0.541 35 R N -0.259 120.304 120.500 0.105 0.000 2.075 35 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 35 R C 2.649 179.083 176.300 0.223 0.000 1.126 35 R CA 1.079 57.260 56.100 0.135 0.000 0.963 35 R CB -0.461 29.881 30.300 0.070 0.000 0.858 35 R HN 0.277 nan 8.270 nan 0.000 0.435 36 V N 1.044 121.041 119.914 0.138 0.000 2.295 36 V HA -0.244 3.875 4.120 -0.000 0.000 0.246 36 V C 2.443 178.592 176.094 0.091 0.000 1.049 36 V CA 1.985 64.348 62.300 0.105 0.000 1.024 36 V CB -0.756 30.963 31.823 -0.173 0.000 0.648 36 V HN 0.413 nan 8.190 nan 0.000 0.447 37 A N -0.948 121.907 122.820 0.059 0.000 1.908 37 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 37 A C 1.973 179.598 177.584 0.068 0.000 1.181 37 A CA 2.138 54.194 52.037 0.031 0.000 0.627 37 A CB -0.983 18.039 19.000 0.037 0.000 0.818 37 A HN 0.731 nan 8.150 nan 0.000 0.445 38 W N 0.496 121.792 121.300 -0.006 0.000 2.355 38 W HA -0.138 4.522 4.660 0.000 0.000 0.309 38 W C 2.518 179.032 176.519 -0.010 0.000 1.206 38 W CA 2.409 59.748 57.345 -0.010 0.000 1.284 38 W CB -0.201 29.253 29.460 -0.011 0.000 1.145 38 W HN 0.369 nan 8.180 nan 0.000 0.502 39 A N -0.195 122.793 122.820 0.279 0.000 1.883 39 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 39 A C 1.843 179.400 177.584 -0.045 0.000 1.186 39 A CA 1.826 53.945 52.037 0.137 0.000 0.624 39 A CB -1.147 18.036 19.000 0.306 0.000 0.822 39 A HN 0.293 nan 8.150 nan 0.000 0.444 40 L N -0.255 120.925 121.223 -0.072 0.000 2.191 40 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 40 L C 1.614 178.335 176.870 -0.248 0.000 1.103 40 L CA 2.142 56.777 54.840 -0.343 0.000 0.769 40 L CB -1.023 40.836 42.059 -0.334 0.000 0.908 40 L HN 0.442 nan 8.230 nan 0.000 0.438 41 D N -2.002 118.236 120.400 -0.269 0.000 2.301 41 D HA 0.021 4.661 4.640 -0.000 0.000 0.206 41 D C 1.581 177.641 176.300 -0.400 0.000 0.979 41 D CA 0.459 54.284 54.000 -0.293 0.000 0.874 41 D CB 0.337 40.960 40.800 -0.295 0.000 0.968 41 D HN 0.290 nan 8.370 nan 0.000 0.510 42 N N -0.559 117.747 118.700 -0.656 0.000 2.181 42 N HA 0.076 4.816 4.740 -0.000 0.000 0.207 42 N C -0.656 174.547 175.510 -0.511 0.000 1.182 42 N CA -0.084 52.521 53.050 -0.742 0.000 0.893 42 N CB 1.640 39.227 38.487 -1.500 0.000 1.032 42 N HN 0.045 nan 8.380 nan 0.000 0.513 43 L N 2.452 123.470 121.223 -0.341 0.000 2.331 43 L HA 0.524 4.863 4.340 -0.000 0.000 0.275 43 L C -1.705 175.198 176.870 0.055 0.000 1.022 43 L CA -2.018 52.704 54.840 -0.196 0.000 0.812 43 L CB 1.293 43.240 42.059 -0.186 0.000 1.257 43 L HN -0.062 nan 8.230 nan 0.000 0.435 44 P HA 0.270 nan 4.420 nan 0.000 0.323 44 P C 0.084 177.252 177.300 -0.219 0.000 1.309 44 P CA -0.082 63.020 63.100 0.003 0.000 0.739 44 P CB 0.291 32.037 31.700 0.076 0.000 1.454 45 G N -0.169 108.529 108.800 -0.171 0.000 2.595 45 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.382 45 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.382 45 G C -0.195 174.426 174.900 -0.465 0.000 1.327 45 G CA -0.115 44.848 45.100 -0.228 0.000 0.916 45 G HN 0.633 nan 8.290 nan 0.000 0.547 46 E N -0.397 119.612 120.200 -0.319 0.000 2.383 46 E HA 0.356 4.706 4.350 -0.000 0.000 0.264 46 E C -0.376 175.992 176.600 -0.387 0.000 1.050 46 E CA 0.180 56.403 56.400 -0.296 0.000 0.896 46 E CB 0.527 30.172 29.700 -0.092 0.000 0.982 46 E HN 0.360 nan 8.360 nan 0.000 0.424 47 Y N 0.288 120.657 120.300 0.116 0.000 2.320 47 Y HA 0.362 4.912 4.550 -0.000 0.000 0.334 47 Y C 0.629 176.652 175.900 0.204 0.000 1.055 47 Y CA -0.836 57.383 58.100 0.199 0.000 1.143 47 Y CB 1.218 39.860 38.460 0.303 0.000 1.193 47 Y HN 0.174 nan 8.280 nan 0.000 0.477 48 V N 1.871 122.006 119.914 0.369 0.000 3.102 48 V HA 0.816 4.935 4.120 -0.000 0.000 0.312 48 V C -1.674 174.690 176.094 0.450 0.000 1.135 48 V CA -1.161 61.313 62.300 0.290 0.000 1.022 48 V CB 2.182 34.060 31.823 0.092 0.000 1.056 48 V HN 0.608 nan 8.190 nan 0.000 0.436 49 L N 2.802 124.225 121.223 0.334 0.000 2.410 49 L HA 0.906 5.245 4.340 -0.000 0.000 0.270 49 L C -0.060 176.978 176.870 0.280 0.000 0.983 49 L CA 0.179 55.233 54.840 0.358 0.000 0.822 49 L CB 2.090 44.267 42.059 0.196 0.000 1.285 49 L HN 1.214 nan 8.230 nan 0.000 0.409 50 S N 2.680 118.604 115.700 0.373 0.000 2.568 50 S HA 0.934 5.403 4.470 -0.000 0.000 0.302 50 S C -0.506 174.207 174.600 0.188 0.000 1.082 50 S CA -0.530 57.847 58.200 0.294 0.000 1.009 50 S CB 1.765 65.219 63.200 0.424 0.000 1.069 50 S HN 0.896 nan 8.310 nan 0.000 0.500 51 S N 0.032 115.815 115.700 0.139 0.000 2.537 51 S HA 0.515 4.985 4.470 -0.000 0.000 0.270 51 S C 0.174 174.873 174.600 0.165 0.000 1.142 51 S CA -0.115 58.086 58.200 0.001 0.000 0.870 51 S CB 1.369 64.324 63.200 -0.409 0.000 1.112 51 S HN 1.268 nan 8.310 nan 0.000 0.466 52 S N 2.403 118.196 115.700 0.155 0.000 2.556 52 S HA 0.286 4.756 4.470 -0.000 0.000 0.216 52 S C 0.292 175.133 174.600 0.401 0.000 0.970 52 S CA -0.137 58.224 58.200 0.268 0.000 0.912 52 S CB -0.880 62.432 63.200 0.187 0.000 0.790 52 S HN 0.962 nan 8.310 nan 0.000 0.504 53 F N 1.191 121.247 119.950 0.177 0.000 3.048 53 F HA -0.160 4.367 4.527 -0.000 0.000 0.269 53 F C 1.281 177.345 175.800 0.439 0.000 0.960 53 F CA 0.317 58.488 58.000 0.285 0.000 0.909 53 F CB -1.859 37.276 39.000 0.225 0.000 0.837 53 F HN 0.461 nan 8.300 nan 0.000 0.768 54 G N 0.066 109.084 108.800 0.365 0.000 2.504 54 G HA2 0.393 4.353 3.960 -0.000 0.000 0.257 54 G HA3 0.393 4.353 3.960 -0.000 0.000 0.257 54 G C 1.214 176.241 174.900 0.211 0.000 1.451 54 G CA -0.105 45.132 45.100 0.228 0.000 1.059 54 G HN 0.085 nan 8.290 nan 0.000 0.550 55 I N -0.227 120.362 120.570 0.032 0.000 2.113 55 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 55 I C 2.282 178.499 176.117 0.167 0.000 1.064 55 I CA 1.678 63.004 61.300 0.044 0.000 1.320 55 I CB -1.052 36.935 38.000 -0.021 0.000 1.028 55 I HN 0.489 nan 8.210 nan 0.000 0.406 56 Q N -0.307 119.579 119.800 0.142 0.000 2.189 56 Q HA 0.376 4.716 4.340 -0.000 0.000 0.221 56 Q C 1.780 177.849 176.000 0.115 0.000 0.848 56 Q CA 0.253 56.151 55.803 0.160 0.000 1.007 56 Q CB 0.492 29.294 28.738 0.107 0.000 1.116 56 Q HN 0.397 nan 8.270 nan 0.000 0.481 57 A N 1.224 124.144 122.820 0.167 0.000 1.978 57 A HA -0.152 4.167 4.320 -0.000 0.000 0.220 57 A C 2.296 179.861 177.584 -0.032 0.000 1.170 57 A CA 1.631 53.689 52.037 0.034 0.000 0.636 57 A CB -0.439 18.567 19.000 0.010 0.000 0.810 57 A HN 0.458 nan 8.150 nan 0.000 0.448 58 A N -0.472 122.403 122.820 0.091 0.000 1.986 58 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 58 A C 2.203 179.799 177.584 0.021 0.000 1.171 58 A CA 1.861 53.924 52.037 0.044 0.000 0.640 58 A CB -0.831 18.244 19.000 0.125 0.000 0.811 58 A HN 0.383 nan 8.150 nan 0.000 0.451 59 V N -0.781 119.121 119.914 -0.020 0.000 2.237 59 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 59 V C 2.784 178.703 176.094 -0.292 0.000 1.046 59 V CA 2.356 64.562 62.300 -0.158 0.000 1.007 59 V CB -0.953 30.732 31.823 -0.230 0.000 0.638 59 V HN 0.650 nan 8.190 nan 0.000 0.445 60 S N -0.684 114.844 115.700 -0.286 0.000 2.382 60 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 60 S C 1.934 176.412 174.600 -0.204 0.000 1.027 60 S CA 1.558 59.582 58.200 -0.293 0.000 0.991 60 S CB -0.359 62.696 63.200 -0.242 0.000 0.823 60 S HN 0.446 nan 8.310 nan 0.000 0.469 61 L N 0.836 121.962 121.223 -0.162 0.000 1.994 61 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 61 L C 2.775 179.603 176.870 -0.071 0.000 1.071 61 L CA 1.921 56.682 54.840 -0.132 0.000 0.745 61 L CB -0.847 41.108 42.059 -0.172 0.000 0.892 61 L HN 0.498 nan 8.230 nan 0.000 0.431 62 H N 0.485 119.493 119.070 -0.103 0.000 2.321 62 H HA -0.202 4.354 4.556 -0.000 0.000 0.300 62 H C 2.292 177.570 175.328 -0.084 0.000 1.087 62 H CA 1.972 57.985 56.048 -0.059 0.000 1.319 62 H CB -0.022 29.753 29.762 0.022 0.000 1.379 62 H HN 0.290 nan 8.280 nan 0.000 0.501 63 L N 0.412 121.639 121.223 0.006 0.000 2.017 63 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 63 L C 2.589 179.336 176.870 -0.204 0.000 1.073 63 L CA 1.358 56.147 54.840 -0.085 0.000 0.745 63 L CB -0.291 41.620 42.059 -0.246 0.000 0.894 63 L HN 0.096 nan 8.230 nan 0.000 0.432 64 V N -0.176 119.587 119.914 -0.250 0.000 2.453 64 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 64 V C 2.170 178.101 176.094 -0.271 0.000 1.048 64 V CA 1.844 63.948 62.300 -0.327 0.000 1.049 64 V CB -0.819 30.770 31.823 -0.390 0.000 0.672 64 V HN 0.529 nan 8.190 nan 0.000 0.457 65 N N -0.041 118.531 118.700 -0.213 0.000 2.244 65 N HA -0.191 4.548 4.740 -0.000 0.000 0.183 65 N C 1.914 177.307 175.510 -0.196 0.000 1.016 65 N CA 1.256 54.203 53.050 -0.172 0.000 0.866 65 N CB -0.126 38.283 38.487 -0.131 0.000 0.980 65 N HN 0.494 nan 8.380 nan 0.000 0.430 66 Q N -0.396 119.245 119.800 -0.265 0.000 2.119 66 Q HA -0.041 4.299 4.340 -0.000 0.000 0.201 66 Q C 1.741 177.639 176.000 -0.170 0.000 0.972 66 Q CA 1.121 56.772 55.803 -0.253 0.000 0.847 66 Q CB 0.061 28.593 28.738 -0.342 0.000 0.903 66 Q HN 0.519 nan 8.270 nan 0.000 0.433 67 I N -0.643 119.821 120.570 -0.178 0.000 2.480 67 I HA -0.099 4.071 4.170 -0.000 0.000 0.251 67 I C 1.042 177.064 176.117 -0.158 0.000 1.124 67 I CA 0.511 61.718 61.300 -0.156 0.000 1.444 67 I CB 0.303 38.197 38.000 -0.177 0.000 1.098 67 I HN -0.114 nan 8.210 nan 0.000 0.428 68 R N 1.534 121.927 120.500 -0.179 0.000 2.494 68 R HA 0.356 4.696 4.340 -0.000 0.000 0.284 68 R C -2.739 173.501 176.300 -0.099 0.000 1.525 68 R CA -2.298 53.715 56.100 -0.145 0.000 1.460 68 R CB 0.363 30.553 30.300 -0.184 0.000 1.134 68 R HN -0.129 nan 8.270 nan 0.000 0.592 69 P HA 0.040 nan 4.420 nan 0.000 0.264 69 P C -0.708 176.576 177.300 -0.027 0.000 1.183 69 P CA 0.502 63.568 63.100 -0.057 0.000 0.763 69 P CB 0.513 32.184 31.700 -0.048 0.000 0.807 70 D N -0.404 119.986 120.400 -0.017 0.000 3.012 70 D HA -0.199 4.441 4.640 -0.000 0.000 0.222 70 D C 0.309 176.626 176.300 0.028 0.000 1.167 70 D CA 0.645 54.649 54.000 0.008 0.000 0.854 70 D CB -1.554 39.253 40.800 0.011 0.000 1.107 70 D HN 0.415 nan 8.370 nan 0.000 0.421 71 I N 0.892 121.477 120.570 0.024 0.000 2.618 71 I HA 0.078 4.248 4.170 -0.000 0.000 0.284 71 I C -1.885 174.281 176.117 0.081 0.000 1.146 71 I CA -1.208 60.130 61.300 0.063 0.000 1.425 71 I CB 0.757 38.786 38.000 0.048 0.000 1.383 71 I HN -0.307 nan 8.210 nan 0.000 0.562 72 P HA -0.012 nan 4.420 nan 0.000 0.263 72 P C -1.087 176.284 177.300 0.118 0.000 1.195 72 P CA 0.056 63.218 63.100 0.102 0.000 0.762 72 P CB 0.419 32.178 31.700 0.098 0.000 0.799 73 V N 6.491 126.480 119.914 0.125 0.000 2.328 73 V HA 0.259 4.378 4.120 -0.000 0.000 0.278 73 V C 0.520 176.724 176.094 0.182 0.000 1.021 73 V CA -0.439 61.953 62.300 0.153 0.000 0.838 73 V CB 0.696 32.620 31.823 0.170 0.000 0.999 73 V HN 0.409 nan 8.190 nan 0.000 0.447 74 I N 6.185 126.851 120.570 0.160 0.000 2.379 74 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 74 I C -0.311 175.935 176.117 0.214 0.000 1.063 74 I CA -0.119 61.272 61.300 0.152 0.000 1.351 74 I CB 1.039 39.032 38.000 -0.012 0.000 1.410 74 I HN 0.420 nan 8.210 nan 0.000 0.505 75 L N 6.606 127.978 121.223 0.248 0.000 2.333 75 L HA 0.464 4.804 4.340 -0.000 0.000 0.280 75 L C -0.167 176.827 176.870 0.207 0.000 1.004 75 L CA 0.225 55.218 54.840 0.254 0.000 0.820 75 L CB 1.857 44.033 42.059 0.195 0.000 1.247 75 L HN 0.398 nan 8.230 nan 0.000 0.416 76 T N 3.596 118.261 114.554 0.185 0.000 2.910 76 T HA 0.165 4.515 4.350 -0.000 0.000 0.323 76 T C -0.757 174.031 174.700 0.146 0.000 1.091 76 T CA -0.131 62.063 62.100 0.157 0.000 0.960 76 T CB -0.285 68.657 68.868 0.124 0.000 1.024 76 T HN 0.587 nan 8.240 nan 0.000 0.509 77 D N 2.653 123.138 120.400 0.142 0.000 2.336 77 D HA 0.071 4.711 4.640 -0.000 0.000 0.249 77 D C 1.602 177.986 176.300 0.140 0.000 1.213 77 D CA -0.159 53.934 54.000 0.155 0.000 0.870 77 D CB 1.093 41.996 40.800 0.172 0.000 1.076 77 D HN 0.496 nan 8.370 nan 0.000 0.483 78 T N 0.888 115.538 114.554 0.161 0.000 3.085 78 T HA 0.171 4.521 4.350 -0.000 0.000 0.263 78 T C 1.574 176.387 174.700 0.188 0.000 1.127 78 T CA 0.529 62.738 62.100 0.182 0.000 1.103 78 T CB -0.117 68.918 68.868 0.278 0.000 0.921 78 T HN 0.609 nan 8.240 nan 0.000 0.510 79 G N 0.572 109.449 108.800 0.128 0.000 2.176 79 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 79 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 79 G C 0.248 174.991 174.900 -0.262 0.000 0.979 79 G CA 0.303 45.357 45.100 -0.076 0.000 0.641 79 G HN 0.625 nan 8.290 nan 0.000 0.530 80 Y N -0.608 119.765 120.300 0.122 0.000 2.738 80 Y HA 0.535 5.084 4.550 -0.000 0.000 0.249 80 Y C 1.078 176.878 175.900 -0.167 0.000 1.157 80 Y CA -0.905 57.164 58.100 -0.052 0.000 1.189 80 Y CB 0.435 38.777 38.460 -0.196 0.000 1.262 80 Y HN 0.150 nan 8.280 nan 0.000 0.554 81 L N 0.347 121.587 121.223 0.028 0.000 2.473 81 L HA 0.078 4.418 4.340 -0.000 0.000 0.268 81 L C 0.176 176.953 176.870 -0.155 0.000 1.215 81 L CA -0.211 54.505 54.840 -0.206 0.000 0.823 81 L CB -0.122 41.549 42.059 -0.646 0.000 1.099 81 L HN 0.057 nan 8.230 nan 0.000 0.483 82 F N 3.327 123.193 119.950 -0.139 0.000 2.553 82 F HA 0.090 4.617 4.527 -0.000 0.000 0.356 82 F C -0.914 174.898 175.800 0.020 0.000 1.142 82 F CA -0.631 57.334 58.000 -0.059 0.000 1.322 82 F CB -0.083 38.854 39.000 -0.105 0.000 1.126 82 F HN 0.501 nan 8.300 nan 0.000 0.599 83 P HA -0.174 nan 4.420 nan 0.000 0.219 83 P C 0.846 178.291 177.300 0.240 0.000 1.146 83 P CA 1.425 64.716 63.100 0.318 0.000 0.808 83 P CB 0.207 32.031 31.700 0.206 0.000 0.779 84 E N -0.673 119.641 120.200 0.189 0.000 2.150 84 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 84 E C 2.034 178.637 176.600 0.004 0.000 0.985 84 E CA 1.411 57.858 56.400 0.078 0.000 0.814 84 E CB -1.152 28.580 29.700 0.054 0.000 0.752 84 E HN 0.241 nan 8.360 nan 0.000 0.466 85 T N -0.031 114.600 114.554 0.127 0.000 2.812 85 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 85 T C 1.218 175.933 174.700 0.024 0.000 1.042 85 T CA 1.008 63.193 62.100 0.142 0.000 1.140 85 T CB -0.387 68.583 68.868 0.170 0.000 0.870 85 T HN 0.157 nan 8.240 nan 0.000 0.445 86 Y N 1.791 122.148 120.300 0.096 0.000 2.128 86 Y HA -0.083 4.467 4.550 -0.000 0.000 0.284 86 Y C 2.650 178.547 175.900 -0.005 0.000 1.154 86 Y CA 0.928 59.035 58.100 0.012 0.000 1.149 86 Y CB -0.393 38.072 38.460 0.009 0.000 0.976 86 Y HN 0.082 nan 8.280 nan 0.000 0.505 87 R N -1.480 119.127 120.500 0.178 0.000 2.115 87 R HA -0.171 4.169 4.340 -0.000 0.000 0.230 87 R C 2.107 178.476 176.300 0.116 0.000 1.111 87 R CA 1.405 57.573 56.100 0.113 0.000 0.976 87 R CB -0.651 29.708 30.300 0.099 0.000 0.870 87 R HN 0.274 nan 8.270 nan 0.000 0.445 88 F N 1.534 121.436 119.950 -0.079 0.000 2.146 88 F HA -0.084 4.442 4.527 -0.000 0.000 0.298 88 F C 1.912 177.707 175.800 -0.008 0.000 1.096 88 F CA 1.010 58.962 58.000 -0.080 0.000 1.275 88 F CB -0.198 38.663 39.000 -0.232 0.000 1.008 88 F HN -0.144 nan 8.300 nan 0.000 0.480 89 I N -0.118 120.371 120.570 -0.134 0.000 2.226 89 I HA -0.292 3.877 4.170 -0.000 0.000 0.245 89 I C 2.115 178.071 176.117 -0.269 0.000 1.100 89 I CA 1.441 62.440 61.300 -0.502 0.000 1.374 89 I CB -0.574 37.019 38.000 -0.678 0.000 1.057 89 I HN 0.021 nan 8.210 nan 0.000 0.413 90 D N 0.611 120.938 120.400 -0.121 0.000 2.104 90 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 90 D C 2.073 178.345 176.300 -0.048 0.000 0.994 90 D CA 1.186 55.149 54.000 -0.062 0.000 0.830 90 D CB -0.272 40.520 40.800 -0.013 0.000 0.959 90 D HN 0.333 nan 8.370 nan 0.000 0.452 91 E N 0.429 120.608 120.200 -0.035 0.000 2.031 91 E HA -0.137 4.212 4.350 -0.000 0.000 0.193 91 E C 2.456 179.024 176.600 -0.054 0.000 0.994 91 E CA 0.555 56.944 56.400 -0.018 0.000 0.800 91 E CB -0.179 29.542 29.700 0.035 0.000 0.752 91 E HN 0.248 nan 8.360 nan 0.000 0.447 92 L N 0.355 121.492 121.223 -0.143 0.000 2.083 92 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 92 L C 2.648 179.515 176.870 -0.005 0.000 1.083 92 L CA 1.393 56.165 54.840 -0.112 0.000 0.752 92 L CB -0.474 41.466 42.059 -0.199 0.000 0.899 92 L HN 0.189 nan 8.230 nan 0.000 0.433 93 T N -1.139 113.417 114.554 0.003 0.000 2.746 93 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 93 T C 1.458 176.164 174.700 0.010 0.000 1.039 93 T CA 1.875 63.989 62.100 0.024 0.000 1.142 93 T CB -0.209 68.651 68.868 -0.013 0.000 0.866 93 T HN 0.405 nan 8.240 nan 0.000 0.444 94 D N 0.549 120.947 120.400 -0.003 0.000 2.123 94 D HA -0.049 4.591 4.640 -0.000 0.000 0.200 94 D C 2.173 178.478 176.300 0.009 0.000 0.976 94 D CA 1.009 55.010 54.000 0.002 0.000 0.831 94 D CB -0.056 40.744 40.800 0.000 0.000 0.974 94 D HN 0.271 nan 8.370 nan 0.000 0.469 95 K N -0.204 120.202 120.400 0.009 0.000 2.025 95 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 95 K C 1.814 178.431 176.600 0.027 0.000 1.049 95 K CA 1.010 57.308 56.287 0.019 0.000 0.933 95 K CB -0.064 32.449 32.500 0.022 0.000 0.714 95 K HN 0.230 nan 8.250 nan 0.000 0.438 96 L N 0.729 121.968 121.223 0.027 0.000 2.592 96 L HA 0.110 4.450 4.340 -0.000 0.000 0.227 96 L C 0.471 177.347 176.870 0.009 0.000 1.127 96 L CA -0.012 54.844 54.840 0.027 0.000 0.884 96 L CB -0.134 41.943 42.059 0.031 0.000 1.065 96 L HN 0.262 nan 8.230 nan 0.000 0.457 97 K N 1.838 122.246 120.400 0.013 0.000 3.244 97 K HA -0.180 4.140 4.320 -0.000 0.000 0.270 97 K C -0.554 176.053 176.600 0.013 0.000 1.016 97 K CA 0.017 56.310 56.287 0.009 0.000 0.754 97 K CB -1.163 31.337 32.500 0.001 0.000 1.326 97 K HN 0.320 nan 8.250 nan 0.000 0.465 98 L N 1.457 122.697 121.223 0.029 0.000 2.380 98 L HA 0.111 4.451 4.340 -0.000 0.000 0.273 98 L C 1.150 178.049 176.870 0.047 0.000 1.138 98 L CA -0.539 54.329 54.840 0.047 0.000 0.832 98 L CB 0.565 42.681 42.059 0.095 0.000 1.124 98 L HN 0.237 nan 8.230 nan 0.000 0.454 99 N N 3.682 122.411 118.700 0.048 0.000 3.178 99 N HA 0.070 4.809 4.740 -0.000 0.000 0.300 99 N C -0.628 174.925 175.510 0.072 0.000 1.242 99 N CA -0.382 52.697 53.050 0.049 0.000 1.192 99 N CB -0.167 38.348 38.487 0.046 0.000 1.463 99 N HN 0.376 nan 8.380 nan 0.000 0.539 100 L N 2.084 123.351 121.223 0.072 0.000 2.455 100 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 100 L C -0.173 176.743 176.870 0.076 0.000 1.174 100 L CA 0.516 55.410 54.840 0.090 0.000 0.869 100 L CB 0.386 42.479 42.059 0.058 0.000 1.130 100 L HN 0.144 nan 8.230 nan 0.000 0.474 101 K N 5.447 125.918 120.400 0.119 0.000 2.521 101 K HA 0.356 4.676 4.320 -0.000 0.000 0.248 101 K C -1.242 175.455 176.600 0.162 0.000 0.978 101 K CA -0.542 55.824 56.287 0.131 0.000 0.947 101 K CB 1.457 34.105 32.500 0.248 0.000 1.165 101 K HN 0.355 nan 8.250 nan 0.000 0.445 102 V N 3.914 123.836 119.914 0.014 0.000 2.461 102 V HA 0.269 4.389 4.120 -0.000 0.000 0.275 102 V C -0.491 175.523 176.094 -0.134 0.000 1.047 102 V CA -0.417 61.893 62.300 0.016 0.000 0.955 102 V CB 0.049 31.858 31.823 -0.023 0.000 0.988 102 V HN 0.464 nan 8.190 nan 0.000 0.471 103 Y N 4.717 125.026 120.300 0.014 0.000 2.446 103 Y HA 0.770 5.320 4.550 -0.000 0.000 0.345 103 Y C 0.453 176.358 175.900 0.009 0.000 0.984 103 Y CA -0.851 57.249 58.100 0.001 0.000 1.058 103 Y CB 1.983 40.435 38.460 -0.013 0.000 1.220 103 Y HN 0.674 nan 8.280 nan 0.000 0.455 104 R N 1.072 121.629 120.500 0.096 0.000 2.831 104 R HA 0.940 5.280 4.340 -0.000 0.000 0.266 104 R C -0.997 175.333 176.300 0.049 0.000 1.051 104 R CA -1.409 54.731 56.100 0.067 0.000 0.943 104 R CB 0.976 31.294 30.300 0.029 0.000 1.228 104 R HN 0.644 nan 8.270 nan 0.000 0.467 105 A N 0.387 123.224 122.820 0.029 0.000 2.475 105 A HA 0.120 4.440 4.320 -0.000 0.000 0.239 105 A C 0.895 178.471 177.584 -0.013 0.000 1.087 105 A CA 0.312 52.354 52.037 0.008 0.000 0.779 105 A CB -0.154 18.850 19.000 0.008 0.000 1.036 105 A HN 0.769 nan 8.150 nan 0.000 0.506 106 T N 0.617 115.148 114.554 -0.038 0.000 2.803 106 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 106 T C 0.672 175.290 174.700 -0.136 0.000 1.052 106 T CA 1.793 63.844 62.100 -0.081 0.000 1.136 106 T CB -0.279 68.529 68.868 -0.100 0.000 0.864 106 T HN 0.849 nan 8.240 nan 0.000 0.467 107 E N 1.126 121.245 120.200 -0.136 0.000 2.416 107 E HA 0.437 4.787 4.350 -0.000 0.000 0.273 107 E C -0.617 175.993 176.600 0.016 0.000 0.935 107 E CA -0.856 55.453 56.400 -0.152 0.000 0.784 107 E CB 1.184 30.589 29.700 -0.493 0.000 1.301 107 E HN 0.146 nan 8.360 nan 0.000 0.454 108 S N -0.186 115.592 115.700 0.130 0.000 2.572 108 S HA 0.241 4.711 4.470 -0.000 0.000 0.267 108 S C 1.303 176.002 174.600 0.166 0.000 1.361 108 S CA 0.107 58.388 58.200 0.136 0.000 1.009 108 S CB 0.758 64.056 63.200 0.164 0.000 0.888 108 S HN 0.813 nan 8.310 nan 0.000 0.553 109 A N 2.107 124.985 122.820 0.096 0.000 1.902 109 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 109 A C 2.447 180.176 177.584 0.243 0.000 1.181 109 A CA 1.834 53.960 52.037 0.149 0.000 0.623 109 A CB -1.696 17.195 19.000 -0.180 0.000 0.818 109 A HN 1.394 nan 8.150 nan 0.000 0.443 110 A N -1.528 121.394 122.820 0.169 0.000 1.902 110 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 110 A C 2.044 179.750 177.584 0.202 0.000 1.181 110 A CA 1.495 53.628 52.037 0.161 0.000 0.623 110 A CB -0.787 18.261 19.000 0.080 0.000 0.818 110 A HN 0.795 nan 8.150 nan 0.000 0.443 111 W N 0.849 122.167 121.300 0.031 0.000 2.355 111 W HA -0.169 4.491 4.660 -0.000 0.000 0.309 111 W C 2.291 178.799 176.519 -0.019 0.000 1.206 111 W CA 1.785 59.128 57.345 -0.003 0.000 1.284 111 W CB -0.872 28.582 29.460 -0.008 0.000 1.145 111 W HN 0.557 nan 8.180 nan 0.000 0.502 112 Q N -0.195 119.799 119.800 0.322 0.000 2.061 112 Q HA -0.241 4.098 4.340 -0.000 0.000 0.204 112 Q C 2.036 178.162 176.000 0.211 0.000 0.984 112 Q CA 2.199 58.148 55.803 0.243 0.000 0.846 112 Q CB -0.527 28.422 28.738 0.352 0.000 0.902 112 Q HN 0.378 nan 8.270 nan 0.000 0.421 113 E N 0.177 120.537 120.200 0.266 0.000 2.150 113 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 113 E C 1.906 178.561 176.600 0.092 0.000 0.985 113 E CA 0.742 57.264 56.400 0.203 0.000 0.814 113 E CB -0.084 29.768 29.700 0.255 0.000 0.752 113 E HN 0.354 nan 8.360 nan 0.000 0.466 114 A N 1.333 124.198 122.820 0.076 0.000 1.969 114 A HA -0.147 4.172 4.320 -0.000 0.000 0.218 114 A C 2.036 179.598 177.584 -0.037 0.000 1.169 114 A CA 1.063 53.108 52.037 0.012 0.000 0.635 114 A CB -0.179 18.808 19.000 -0.022 0.000 0.810 114 A HN 0.064 nan 8.150 nan 0.000 0.445 115 R N -2.451 117.972 120.500 -0.127 0.000 2.100 115 R HA 0.025 4.365 4.340 -0.000 0.000 0.220 115 R C 0.727 176.799 176.300 -0.380 0.000 1.091 115 R CA 1.352 57.217 56.100 -0.392 0.000 0.986 115 R CB -0.083 29.672 30.300 -0.908 0.000 0.888 115 R HN 0.662 nan 8.270 nan 0.000 0.444 116 Y N -1.023 119.321 120.300 0.073 0.000 2.563 116 Y HA 0.379 4.929 4.550 -0.000 0.000 0.250 116 Y C 0.992 176.879 175.900 -0.020 0.000 1.126 116 Y CA -0.059 58.059 58.100 0.030 0.000 1.231 116 Y CB 0.653 39.138 38.460 0.042 0.000 1.288 116 Y HN 0.204 nan 8.280 nan 0.000 0.537 117 G N 1.482 110.332 108.800 0.083 0.000 2.642 117 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.231 117 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.231 117 G C -0.448 174.367 174.900 -0.141 0.000 1.338 117 G CA -0.759 44.325 45.100 -0.028 0.000 0.883 117 G HN 0.208 nan 8.290 nan 0.000 0.570 118 K N 0.861 121.016 120.400 -0.407 0.000 2.183 118 K HA 0.414 4.734 4.320 -0.000 0.000 0.272 118 K C 1.695 177.665 176.600 -1.050 0.000 1.113 118 K CA -0.423 55.203 56.287 -1.102 0.000 0.949 118 K CB 0.455 32.151 32.500 -1.341 0.000 1.365 118 K HN 0.413 nan 8.250 nan 0.000 0.420 119 L N 0.950 121.831 121.223 -0.569 0.000 2.129 119 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 119 L C 1.893 178.601 176.870 -0.271 0.000 1.087 119 L CA 1.552 56.259 54.840 -0.221 0.000 0.757 119 L CB -0.328 41.808 42.059 0.129 0.000 0.896 119 L HN 0.771 nan 8.230 nan 0.000 0.434 120 W N -0.191 120.932 121.300 -0.296 0.000 2.848 120 W HA -0.031 4.629 4.660 -0.000 0.000 0.241 120 W C 1.257 177.627 176.519 -0.248 0.000 1.289 120 W CA 0.091 57.203 57.345 -0.389 0.000 1.396 120 W CB -0.640 28.394 29.460 -0.711 0.000 1.138 120 W HN 0.067 nan 8.180 nan 0.000 0.677 121 E N 0.408 120.243 120.200 -0.608 0.000 2.558 121 E HA 0.049 4.399 4.350 -0.000 0.000 0.205 121 E C 0.546 177.010 176.600 -0.226 0.000 1.006 121 E CA -0.002 56.181 56.400 -0.362 0.000 0.961 121 E CB 0.152 29.578 29.700 -0.456 0.000 1.044 121 E HN 0.458 nan 8.360 nan 0.000 0.465 122 Q N 0.435 120.120 119.800 -0.191 0.000 2.263 122 Q HA 0.259 4.599 4.340 -0.000 0.000 0.337 122 Q C 0.332 176.292 176.000 -0.067 0.000 0.906 122 Q CA -0.205 55.526 55.803 -0.120 0.000 1.124 122 Q CB 1.404 30.069 28.738 -0.120 0.000 1.255 122 Q HN 0.321 nan 8.270 nan 0.000 0.435 123 G N -0.328 108.440 108.800 -0.052 0.000 2.598 123 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.244 123 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.244 123 G C 0.614 175.507 174.900 -0.012 0.000 1.302 123 G CA -0.265 44.819 45.100 -0.026 0.000 0.903 123 G HN 0.145 nan 8.290 nan 0.000 0.575 124 V N 0.628 120.540 119.914 -0.003 0.000 2.427 124 V HA -0.070 4.050 4.120 -0.000 0.000 0.248 124 V C 2.703 178.803 176.094 0.009 0.000 1.051 124 V CA 2.760 65.064 62.300 0.007 0.000 1.048 124 V CB -0.455 31.373 31.823 0.008 0.000 0.666 124 V HN 0.645 nan 8.190 nan 0.000 0.456 125 E N 0.666 120.864 120.200 -0.002 0.000 2.152 125 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 125 E C 2.322 178.917 176.600 -0.008 0.000 0.983 125 E CA 1.257 57.653 56.400 -0.007 0.000 0.818 125 E CB -0.583 29.107 29.700 -0.016 0.000 0.758 125 E HN 0.590 nan 8.360 nan 0.000 0.467 126 G N 1.368 110.159 108.800 -0.014 0.000 2.404 126 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.215 126 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.215 126 G C 1.764 176.694 174.900 0.050 0.000 1.174 126 G CA 0.453 45.544 45.100 -0.014 0.000 0.780 126 G HN 0.188 nan 8.290 nan 0.000 0.537 127 I N 0.578 121.177 120.570 0.049 0.000 2.264 127 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 127 I C 2.671 178.875 176.117 0.144 0.000 1.111 127 I CA 1.473 62.832 61.300 0.098 0.000 1.382 127 I CB -0.176 37.859 38.000 0.057 0.000 1.060 127 I HN 0.333 nan 8.210 nan 0.000 0.418 128 E N 1.413 121.664 120.200 0.085 0.000 2.051 128 E HA -0.295 4.055 4.350 -0.000 0.000 0.192 128 E C 2.240 178.882 176.600 0.069 0.000 0.991 128 E CA 1.404 57.847 56.400 0.071 0.000 0.799 128 E CB 0.034 29.755 29.700 0.035 0.000 0.748 128 E HN 0.318 nan 8.360 nan 0.000 0.449 129 K N -0.503 119.923 120.400 0.043 0.000 2.057 129 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 129 K C 2.184 178.816 176.600 0.052 0.000 1.050 129 K CA 1.316 57.598 56.287 -0.008 0.000 0.935 129 K CB -0.319 32.120 32.500 -0.101 0.000 0.715 129 K HN 0.182 nan 8.250 nan 0.000 0.439 130 Y N 2.005 122.318 120.300 0.020 0.000 2.128 130 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 130 Y C 1.781 177.741 175.900 0.100 0.000 1.154 130 Y CA 2.003 60.162 58.100 0.098 0.000 1.149 130 Y CB -0.276 38.280 38.460 0.160 0.000 0.976 130 Y HN 0.192 nan 8.280 nan 0.000 0.505 131 N N 0.370 119.242 118.700 0.285 0.000 2.244 131 N HA -0.172 4.568 4.740 -0.000 0.000 0.183 131 N C 1.470 177.013 175.510 0.054 0.000 1.016 131 N CA 1.578 54.736 53.050 0.179 0.000 0.866 131 N CB -0.601 38.000 38.487 0.191 0.000 0.980 131 N HN 0.517 nan 8.380 nan 0.000 0.430 132 D N 0.663 121.084 120.400 0.035 0.000 2.117 132 D HA 0.005 4.645 4.640 -0.000 0.000 0.198 132 D C 1.984 178.269 176.300 -0.025 0.000 0.982 132 D CA 0.685 54.686 54.000 0.002 0.000 0.828 132 D CB 0.015 40.810 40.800 -0.008 0.000 0.967 132 D HN 0.207 nan 8.370 nan 0.000 0.464 133 I N 0.091 120.630 120.570 -0.052 0.000 2.286 133 I HA -0.131 4.038 4.170 -0.000 0.000 0.245 133 I C 1.680 177.753 176.117 -0.073 0.000 1.104 133 I CA 0.728 61.993 61.300 -0.057 0.000 1.397 133 I CB -0.146 37.826 38.000 -0.047 0.000 1.072 133 I HN 0.023 nan 8.210 nan 0.000 0.417 134 N N 0.247 118.857 118.700 -0.150 0.000 2.325 134 N HA 0.039 4.779 4.740 -0.000 0.000 0.182 134 N C 1.311 176.808 175.510 -0.021 0.000 1.088 134 N CA 0.568 53.542 53.050 -0.126 0.000 0.879 134 N CB 0.718 39.008 38.487 -0.327 0.000 0.983 134 N HN 0.412 nan 8.380 nan 0.000 0.471 135 K N -0.619 119.782 120.400 0.001 0.000 2.606 135 K HA 0.213 4.533 4.320 -0.000 0.000 0.199 135 K C 1.730 178.342 176.600 0.021 0.000 1.403 135 K CA 0.088 56.401 56.287 0.043 0.000 1.011 135 K CB 0.501 33.054 32.500 0.088 0.000 1.623 135 K HN -0.206 nan 8.250 nan 0.000 0.512 136 V N 2.417 122.341 119.914 0.016 0.000 2.283 136 V HA -0.185 3.934 4.120 -0.000 0.000 0.243 136 V C 2.317 178.394 176.094 -0.029 0.000 1.039 136 V CA 1.836 64.136 62.300 0.000 0.000 1.016 136 V CB -0.256 31.574 31.823 0.012 0.000 0.650 136 V HN 0.348 nan 8.190 nan 0.000 0.449 137 E N 0.458 120.644 120.200 -0.023 0.000 2.058 137 E HA -0.196 4.153 4.350 -0.000 0.000 0.194 137 E C 0.150 176.729 176.600 -0.036 0.000 0.997 137 E CA 2.114 58.496 56.400 -0.029 0.000 0.801 137 E CB -1.234 28.454 29.700 -0.020 0.000 0.746 137 E HN 0.438 nan 8.360 nan 0.000 0.450 138 P HA -0.123 nan 4.420 nan 0.000 0.215 138 P C 1.646 178.865 177.300 -0.135 0.000 1.157 138 P CA 1.511 64.617 63.100 0.010 0.000 0.863 138 P CB -0.245 31.498 31.700 0.072 0.000 0.787 139 M N -0.319 119.189 119.600 -0.153 0.000 2.117 139 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 139 M C 1.449 177.545 176.300 -0.339 0.000 1.065 139 M CA 1.851 56.979 55.300 -0.286 0.000 1.114 139 M CB -1.246 31.219 32.600 -0.225 0.000 1.361 139 M HN -0.221 nan 8.290 nan 0.000 0.408 140 N N 0.021 118.588 118.700 -0.221 0.000 2.166 140 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 140 N C 1.865 177.255 175.510 -0.199 0.000 1.019 140 N CA 1.510 54.444 53.050 -0.193 0.000 0.856 140 N CB -0.564 37.855 38.487 -0.113 0.000 0.993 140 N HN 0.497 nan 8.380 nan 0.000 0.426 141 R N 0.757 121.149 120.500 -0.180 0.000 2.092 141 R HA 0.019 4.359 4.340 -0.000 0.000 0.231 141 R C 2.003 178.147 176.300 -0.260 0.000 1.119 141 R CA 1.300 57.319 56.100 -0.134 0.000 0.970 141 R CB -0.183 30.107 30.300 -0.017 0.000 0.864 141 R HN 0.165 nan 8.270 nan 0.000 0.440 142 A N 1.194 123.640 122.820 -0.623 0.000 1.858 142 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 142 A C 2.191 179.499 177.584 -0.461 0.000 1.190 142 A CA 1.422 52.865 52.037 -0.990 0.000 0.617 142 A CB -0.706 17.449 19.000 -1.408 0.000 0.827 142 A HN 0.354 nan 8.150 nan 0.000 0.443 143 L N -0.760 120.217 121.223 -0.410 0.000 2.043 143 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 143 L C 2.656 179.412 176.870 -0.190 0.000 1.075 143 L CA 1.542 56.201 54.840 -0.302 0.000 0.752 143 L CB -0.495 41.373 42.059 -0.319 0.000 0.891 143 L HN 0.252 nan 8.230 nan 0.000 0.432 144 K N 0.329 120.629 120.400 -0.167 0.000 2.001 144 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 144 K C 1.978 178.537 176.600 -0.068 0.000 1.048 144 K CA 1.434 57.660 56.287 -0.102 0.000 0.932 144 K CB -0.363 32.088 32.500 -0.083 0.000 0.715 144 K HN 0.404 nan 8.250 nan 0.000 0.437 145 E N 0.612 120.781 120.200 -0.052 0.000 2.110 145 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 145 E C 1.883 178.487 176.600 0.006 0.000 0.988 145 E CA 0.787 57.193 56.400 0.009 0.000 0.804 145 E CB -0.063 29.698 29.700 0.101 0.000 0.745 145 E HN 0.183 nan 8.360 nan 0.000 0.458 146 L N 0.711 121.919 121.223 -0.024 0.000 2.599 146 L HA 0.030 4.370 4.340 -0.000 0.000 0.230 146 L C 0.076 176.925 176.870 -0.036 0.000 1.141 146 L CA -0.129 54.702 54.840 -0.016 0.000 0.877 146 L CB -0.225 41.818 42.059 -0.028 0.000 1.009 146 L HN 0.112 nan 8.230 nan 0.000 0.447 147 N N 0.113 118.782 118.700 -0.052 0.000 2.735 147 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 147 N C 0.178 175.641 175.510 -0.079 0.000 1.083 147 N CA 0.896 53.911 53.050 -0.059 0.000 0.703 147 N CB -0.992 37.469 38.487 -0.043 0.000 1.005 147 N HN 0.385 nan 8.380 nan 0.000 0.550 148 A N -0.028 122.737 122.820 -0.092 0.000 2.440 148 A HA 0.323 4.642 4.320 -0.000 0.000 0.251 148 A C 1.197 178.728 177.584 -0.088 0.000 1.089 148 A CA 0.254 52.234 52.037 -0.095 0.000 0.779 148 A CB 0.556 19.496 19.000 -0.100 0.000 1.022 148 A HN 0.242 nan 8.150 nan 0.000 0.492 149 Q N 0.346 120.088 119.800 -0.096 0.000 2.254 149 Q HA 0.128 4.468 4.340 -0.000 0.000 0.259 149 Q C -0.486 175.549 176.000 0.059 0.000 0.815 149 Q CA 0.759 56.533 55.803 -0.048 0.000 0.961 149 Q CB 1.027 29.730 28.738 -0.059 0.000 1.140 149 Q HN 0.739 nan 8.270 nan 0.000 0.502 150 T N 0.991 115.552 114.554 0.011 0.000 2.879 150 T HA 0.370 4.720 4.350 -0.000 0.000 0.290 150 T C -1.834 172.928 174.700 0.103 0.000 0.993 150 T CA -0.466 61.684 62.100 0.083 0.000 0.975 150 T CB 1.526 70.446 68.868 0.087 0.000 0.981 150 T HN 0.128 nan 8.240 nan 0.000 0.439 151 W N 5.889 127.083 121.300 -0.177 0.000 2.554 151 W HA 0.682 5.342 4.660 -0.000 0.000 0.324 151 W C -2.318 174.073 176.519 -0.214 0.000 1.018 151 W CA -2.501 54.770 57.345 -0.122 0.000 1.243 151 W CB 0.282 29.712 29.460 -0.051 0.000 1.345 151 W HN 0.490 nan 8.180 nan 0.000 0.441 152 F N 4.980 125.091 119.950 0.267 0.000 2.394 152 F HA 0.716 5.243 4.527 -0.000 0.000 0.340 152 F C 0.758 176.530 175.800 -0.047 0.000 1.105 152 F CA -0.347 57.666 58.000 0.022 0.000 1.124 152 F CB 1.182 40.213 39.000 0.052 0.000 1.145 152 F HN 0.459 nan 8.300 nan 0.000 0.505 153 A N 1.359 124.147 122.820 -0.054 0.000 2.469 153 A HA 0.677 4.997 4.320 -0.000 0.000 0.299 153 A C 0.376 177.908 177.584 -0.086 0.000 1.098 153 A CA -0.405 51.585 52.037 -0.079 0.000 0.737 153 A CB 1.209 20.038 19.000 -0.285 0.000 1.312 153 A HN 0.895 nan 8.150 nan 0.000 0.414 154 G N 0.727 109.480 108.800 -0.080 0.000 3.591 154 G HA2 0.450 4.410 3.960 -0.000 0.000 0.282 154 G HA3 0.450 4.410 3.960 -0.000 0.000 0.282 154 G C 0.215 175.043 174.900 -0.121 0.000 1.238 154 G CA -0.187 44.833 45.100 -0.133 0.000 0.993 154 G HN 0.542 nan 8.290 nan 0.000 0.542 155 L N 0.243 121.401 121.223 -0.109 0.000 2.461 155 L HA 0.380 4.720 4.340 -0.000 0.000 0.272 155 L C 0.601 177.422 176.870 -0.082 0.000 1.197 155 L CA 0.077 54.869 54.840 -0.081 0.000 0.836 155 L CB 0.550 42.557 42.059 -0.086 0.000 1.105 155 L HN 0.108 nan 8.230 nan 0.000 0.477 156 R N 1.635 122.108 120.500 -0.044 0.000 2.628 156 R HA 0.347 4.687 4.340 -0.000 0.000 0.288 156 R C 0.479 176.780 176.300 0.001 0.000 0.980 156 R CA -0.895 55.194 56.100 -0.018 0.000 0.891 156 R CB 2.202 32.509 30.300 0.012 0.000 1.188 156 R HN 0.536 nan 8.270 nan 0.000 0.450 157 R N 1.266 121.772 120.500 0.010 0.000 2.105 157 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 157 R C 1.538 177.850 176.300 0.021 0.000 1.135 157 R CA 2.099 58.206 56.100 0.012 0.000 0.967 157 R CB 0.030 30.340 30.300 0.016 0.000 0.861 157 R HN 0.680 nan 8.270 nan 0.000 0.442 158 E N 1.156 121.376 120.200 0.032 0.000 2.511 158 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 158 E C -0.040 176.580 176.600 0.033 0.000 1.066 158 E CA 0.128 56.549 56.400 0.035 0.000 0.871 158 E CB 0.148 29.874 29.700 0.045 0.000 0.863 158 E HN 0.326 nan 8.360 nan 0.000 0.520 159 Q N 0.834 120.652 119.800 0.029 0.000 2.368 159 Q HA 0.183 4.523 4.340 -0.000 0.000 0.237 159 Q C -0.267 175.751 176.000 0.030 0.000 0.987 159 Q CA -0.259 55.563 55.803 0.031 0.000 0.896 159 Q CB 1.215 29.969 28.738 0.027 0.000 1.241 159 Q HN 0.020 nan 8.270 nan 0.000 0.485 160 S N 1.259 116.980 115.700 0.035 0.000 4.027 160 S HA 0.236 4.705 4.470 -0.000 0.000 0.188 160 S C -0.054 174.565 174.600 0.031 0.000 1.230 160 S CA -0.136 58.083 58.200 0.032 0.000 0.920 160 S CB -0.712 62.510 63.200 0.036 0.000 1.577 160 S HN 0.617 nan 8.310 nan 0.000 0.445 161 G N -0.132 108.684 108.800 0.026 0.000 2.687 161 G HA2 0.412 4.372 3.960 -0.000 0.000 0.291 161 G HA3 0.412 4.372 3.960 -0.000 0.000 0.291 161 G C -0.586 174.325 174.900 0.018 0.000 1.420 161 G CA -0.716 44.399 45.100 0.024 0.000 0.796 161 G HN 0.169 nan 8.290 nan 0.000 0.485 162 S N -0.024 115.686 115.700 0.016 0.000 3.456 162 S HA 0.137 4.607 4.470 -0.000 0.000 0.229 162 S C 1.158 175.762 174.600 0.005 0.000 1.416 162 S CA -0.160 58.047 58.200 0.011 0.000 1.197 162 S CB -0.197 63.010 63.200 0.012 0.000 1.201 162 S HN 0.484 nan 8.310 nan 0.000 0.479 163 R N 0.310 120.812 120.500 0.004 0.000 2.437 163 R HA 0.297 4.637 4.340 -0.000 0.000 0.257 163 R C 1.985 178.284 176.300 -0.002 0.000 0.927 163 R CA 0.240 56.338 56.100 -0.003 0.000 1.078 163 R CB 0.025 30.322 30.300 -0.005 0.000 1.161 163 R HN 0.408 nan 8.270 nan 0.000 0.529 164 A N 1.794 124.616 122.820 0.003 0.000 2.032 164 A HA -0.152 4.168 4.320 -0.000 0.000 0.221 164 A C 1.313 178.897 177.584 0.001 0.000 1.165 164 A CA 1.308 53.348 52.037 0.005 0.000 0.645 164 A CB -0.152 18.852 19.000 0.007 0.000 0.807 164 A HN 0.260 nan 8.150 nan 0.000 0.453 165 N N -0.618 118.079 118.700 -0.004 0.000 2.235 165 N HA 0.223 4.963 4.740 -0.000 0.000 0.231 165 N C -0.548 174.953 175.510 -0.015 0.000 1.177 165 N CA -0.131 52.915 53.050 -0.007 0.000 0.874 165 N CB 0.456 38.939 38.487 -0.006 0.000 1.097 165 N HN 0.369 nan 8.380 nan 0.000 0.518 166 L N 3.211 124.422 121.223 -0.019 0.000 2.499 166 L HA 0.126 4.466 4.340 -0.000 0.000 0.273 166 L C -1.732 175.117 176.870 -0.036 0.000 1.195 166 L CA -0.811 54.010 54.840 -0.032 0.000 0.882 166 L CB 0.237 42.271 42.059 -0.042 0.000 1.133 166 L HN -0.098 nan 8.230 nan 0.000 0.483 167 P HA 0.131 nan 4.420 nan 0.000 0.281 167 P C 0.731 177.996 177.300 -0.059 0.000 1.281 167 P CA -0.590 62.482 63.100 -0.045 0.000 0.811 167 P CB 1.522 33.198 31.700 -0.041 0.000 1.154 168 V N -0.306 119.569 119.914 -0.065 0.000 2.358 168 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 168 V C 1.402 177.452 176.094 -0.073 0.000 1.047 168 V CA 1.671 63.928 62.300 -0.072 0.000 1.035 168 V CB -0.727 31.047 31.823 -0.082 0.000 0.658 168 V HN 0.396 nan 8.190 nan 0.000 0.452 169 L N -0.422 120.762 121.223 -0.065 0.000 2.365 169 L HA 0.809 5.148 4.340 -0.000 0.000 0.273 169 L C -0.463 176.411 176.870 0.006 0.000 1.000 169 L CA 0.048 54.872 54.840 -0.027 0.000 0.819 169 L CB 1.450 43.494 42.059 -0.024 0.000 1.284 169 L HN 0.078 nan 8.230 nan 0.000 0.418 170 A N 4.670 127.511 122.820 0.036 0.000 2.588 170 A HA 0.770 5.089 4.320 -0.000 0.000 0.290 170 A C -1.574 176.053 177.584 0.072 0.000 1.136 170 A CA -0.586 51.474 52.037 0.038 0.000 0.681 170 A CB 1.045 20.031 19.000 -0.024 0.000 1.282 170 A HN 0.583 nan 8.150 nan 0.000 0.421 171 I N 0.922 121.508 120.570 0.026 0.000 2.362 171 I HA 0.513 4.683 4.170 -0.000 0.000 0.289 171 I C -0.255 175.854 176.117 -0.013 0.000 0.994 171 I CA -0.151 61.133 61.300 -0.027 0.000 1.158 171 I CB 1.708 39.654 38.000 -0.090 0.000 1.315 171 I HN 0.749 nan 8.210 nan 0.000 0.451 172 Q N 6.373 126.187 119.800 0.023 0.000 2.315 172 Q HA 0.423 4.763 4.340 -0.000 0.000 0.273 172 Q C -0.560 175.531 176.000 0.153 0.000 1.053 172 Q CA -0.645 55.207 55.803 0.082 0.000 0.817 172 Q CB 1.547 30.335 28.738 0.085 0.000 1.326 172 Q HN 0.564 nan 8.270 nan 0.000 0.423 173 R N 1.924 122.485 120.500 0.102 0.000 3.758 173 R HA -0.234 4.105 4.340 -0.000 0.000 0.299 173 R C 0.586 176.887 176.300 0.003 0.000 1.182 173 R CA 1.074 57.208 56.100 0.056 0.000 0.809 173 R CB -2.408 27.936 30.300 0.073 0.000 1.249 173 R HN 1.306 nan 8.270 nan 0.000 0.497 174 G N -1.369 107.418 108.800 -0.022 0.000 2.162 174 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.260 174 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.260 174 G C 0.224 175.051 174.900 -0.122 0.000 0.976 174 G CA 0.627 45.682 45.100 -0.075 0.000 0.655 174 G HN 1.022 nan 8.290 nan 0.000 0.533 175 V N -3.434 116.433 119.914 -0.080 0.000 3.126 175 V HA 0.907 5.026 4.120 -0.000 0.000 0.314 175 V C 0.275 176.304 176.094 -0.107 0.000 1.138 175 V CA -2.221 60.012 62.300 -0.111 0.000 1.034 175 V CB 1.460 33.303 31.823 0.034 0.000 1.075 175 V HN 0.301 nan 8.190 nan 0.000 0.442 176 F N 1.545 121.513 119.950 0.030 0.000 2.495 176 F HA 0.548 5.075 4.527 -0.000 0.000 0.365 176 F C 0.643 176.420 175.800 -0.040 0.000 1.090 176 F CA 0.120 58.116 58.000 -0.005 0.000 1.235 176 F CB 0.706 39.699 39.000 -0.013 0.000 1.119 176 F HN 0.563 nan 8.300 nan 0.000 0.562 177 K N 3.146 123.584 120.400 0.064 0.000 2.307 177 K HA 0.643 4.963 4.320 -0.000 0.000 0.263 177 K C -1.688 174.784 176.600 -0.214 0.000 0.973 177 K CA -0.537 55.623 56.287 -0.212 0.000 0.846 177 K CB 1.253 33.510 32.500 -0.406 0.000 1.100 177 K HN 0.466 nan 8.250 nan 0.000 0.438 178 V N 6.145 125.875 119.914 -0.307 0.000 2.417 178 V HA 0.365 4.484 4.120 -0.000 0.000 0.291 178 V C -0.317 175.700 176.094 -0.129 0.000 1.024 178 V CA -0.845 61.336 62.300 -0.198 0.000 0.861 178 V CB 1.402 33.063 31.823 -0.270 0.000 0.985 178 V HN 0.682 nan 8.190 nan 0.000 0.436 179 L N 6.506 127.672 121.223 -0.096 0.000 2.435 179 L HA 0.337 4.677 4.340 -0.000 0.000 0.253 179 L C -1.796 175.023 176.870 -0.084 0.000 1.087 179 L CA -1.476 53.301 54.840 -0.103 0.000 0.950 179 L CB 1.363 43.344 42.059 -0.130 0.000 1.304 179 L HN 0.427 nan 8.230 nan 0.000 0.453 180 P HA -0.165 nan 4.420 nan 0.000 0.216 180 P C 1.189 178.333 177.300 -0.260 0.000 1.150 180 P CA 1.395 64.429 63.100 -0.110 0.000 0.837 180 P CB 0.163 31.792 31.700 -0.119 0.000 0.786 181 I N -5.285 115.025 120.570 -0.434 0.000 3.856 181 I HA 0.261 4.431 4.170 -0.000 0.000 0.333 181 I C 1.339 177.262 176.117 -0.324 0.000 1.525 181 I CA -0.309 60.530 61.300 -0.769 0.000 1.173 181 I CB -0.344 36.837 38.000 -1.365 0.000 1.175 181 I HN -0.272 nan 8.210 nan 0.000 0.424 182 I N 3.394 123.873 120.570 -0.152 0.000 2.399 182 I HA -0.290 3.880 4.170 -0.000 0.000 0.254 182 I C 1.675 177.807 176.117 0.025 0.000 1.146 182 I CA 1.885 63.149 61.300 -0.060 0.000 1.412 182 I CB -0.272 37.697 38.000 -0.053 0.000 1.076 182 I HN 0.615 nan 8.210 nan 0.000 0.432 183 D N -2.489 117.977 120.400 0.109 0.000 2.368 183 D HA -0.061 4.578 4.640 -0.000 0.000 0.218 183 D C 0.022 176.500 176.300 0.295 0.000 1.112 183 D CA -0.405 53.697 54.000 0.169 0.000 0.834 183 D CB -0.798 40.083 40.800 0.135 0.000 0.953 183 D HN 0.128 nan 8.370 nan 0.000 0.505 184 W N 2.933 124.220 121.300 -0.021 0.000 2.238 184 W HA 0.295 4.955 4.660 -0.000 0.000 0.321 184 W C 0.558 177.076 176.519 -0.002 0.000 1.293 184 W CA -1.071 56.266 57.345 -0.013 0.000 1.204 184 W CB 0.493 29.935 29.460 -0.030 0.000 1.167 184 W HN -0.047 nan 8.180 nan 0.000 0.553 185 D N 0.801 121.298 120.400 0.162 0.000 2.478 185 D HA 0.128 4.768 4.640 -0.000 0.000 0.263 185 D C 0.728 177.099 176.300 0.118 0.000 1.153 185 D CA -0.483 53.580 54.000 0.106 0.000 1.038 185 D CB 0.452 41.281 40.800 0.049 0.000 1.120 185 D HN 0.137 nan 8.370 nan 0.000 0.564 186 N N -0.564 118.193 118.700 0.094 0.000 2.289 186 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 186 N C 1.506 177.095 175.510 0.133 0.000 1.016 186 N CA 0.657 53.771 53.050 0.106 0.000 0.872 186 N CB -0.218 38.310 38.487 0.067 0.000 0.973 186 N HN 0.320 nan 8.380 nan 0.000 0.433 187 R N 0.255 120.809 120.500 0.091 0.000 2.073 187 R HA 0.088 4.428 4.340 -0.000 0.000 0.229 187 R C 2.073 178.424 176.300 0.084 0.000 1.120 187 R CA 1.293 57.452 56.100 0.098 0.000 0.967 187 R CB -0.853 29.473 30.300 0.043 0.000 0.862 187 R HN 0.166 nan 8.270 nan 0.000 0.436 188 T N 1.156 115.701 114.554 -0.016 0.000 2.777 188 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 188 T C 1.678 176.374 174.700 -0.006 0.000 1.040 188 T CA 1.033 63.025 62.100 -0.180 0.000 1.141 188 T CB -0.097 68.459 68.868 -0.519 0.000 0.868 188 T HN 0.026 nan 8.240 nan 0.000 0.444 189 I N 0.529 121.218 120.570 0.199 0.000 2.127 189 I HA -0.154 4.016 4.170 -0.000 0.000 0.241 189 I C 2.234 178.479 176.117 0.214 0.000 1.075 189 I CA 1.602 63.089 61.300 0.313 0.000 1.334 189 I CB -1.080 37.083 38.000 0.272 0.000 1.040 189 I HN 0.266 nan 8.210 nan 0.000 0.405 190 Y N 2.112 122.467 120.300 0.092 0.000 2.128 190 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 190 Y C 2.741 178.644 175.900 0.007 0.000 1.154 190 Y CA 1.869 59.985 58.100 0.027 0.000 1.149 190 Y CB -0.489 38.021 38.460 0.085 0.000 0.976 190 Y HN 0.261 nan 8.280 nan 0.000 0.505 191 Q N -1.554 118.192 119.800 -0.091 0.000 2.124 191 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 191 Q C 2.024 177.919 176.000 -0.175 0.000 0.977 191 Q CA 1.946 57.633 55.803 -0.192 0.000 0.850 191 Q CB -0.538 28.158 28.738 -0.070 0.000 0.901 191 Q HN 0.674 nan 8.270 nan 0.000 0.429 192 Y N 1.125 121.357 120.300 -0.114 0.000 2.163 192 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 192 Y C 1.835 177.712 175.900 -0.038 0.000 1.136 192 Y CA 1.271 59.394 58.100 0.038 0.000 1.147 192 Y CB -0.046 38.563 38.460 0.248 0.000 0.987 192 Y HN 0.001 nan 8.280 nan 0.000 0.509 193 L N -0.386 120.832 121.223 -0.008 0.000 1.989 193 L HA -0.279 4.060 4.340 -0.000 0.000 0.211 193 L C 2.663 179.350 176.870 -0.305 0.000 1.071 193 L CA 1.411 56.149 54.840 -0.170 0.000 0.749 193 L CB -0.767 41.096 42.059 -0.327 0.000 0.890 193 L HN 0.237 nan 8.230 nan 0.000 0.431 194 Q N 0.395 119.906 119.800 -0.481 0.000 2.045 194 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 194 Q C 2.232 178.027 176.000 -0.341 0.000 0.991 194 Q CA 1.880 57.416 55.803 -0.446 0.000 0.851 194 Q CB -0.279 28.098 28.738 -0.602 0.000 0.911 194 Q HN 0.408 nan 8.270 nan 0.000 0.418 195 K N -0.440 119.723 120.400 -0.396 0.000 2.103 195 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 195 K C 1.291 177.516 176.600 -0.625 0.000 1.048 195 K CA 1.236 57.223 56.287 -0.500 0.000 0.930 195 K CB -0.014 32.118 32.500 -0.613 0.000 0.716 195 K HN 0.339 nan 8.250 nan 0.000 0.444 196 H N -1.217 117.600 119.070 -0.422 0.000 2.517 196 H HA 0.136 4.691 4.556 -0.000 0.000 0.282 196 H C 0.611 175.770 175.328 -0.281 0.000 1.023 196 H CA 0.640 56.436 56.048 -0.421 0.000 1.169 196 H CB 0.824 30.111 29.762 -0.792 0.000 1.454 196 H HN 0.519 nan 8.280 nan 0.000 0.556 197 G N 1.562 110.268 108.800 -0.157 0.000 2.221 197 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.265 197 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.265 197 G C 0.027 174.887 174.900 -0.067 0.000 1.041 197 G CA 0.271 45.313 45.100 -0.096 0.000 0.807 197 G HN 0.268 nan 8.290 nan 0.000 0.502 198 L N -1.254 119.913 121.223 -0.094 0.000 2.335 198 L HA 0.836 5.176 4.340 -0.000 0.000 0.268 198 L C 0.395 177.231 176.870 -0.057 0.000 1.016 198 L CA -1.205 53.607 54.840 -0.047 0.000 0.805 198 L CB 1.319 43.351 42.059 -0.045 0.000 1.311 198 L HN -0.081 nan 8.230 nan 0.000 0.456 199 K N -0.283 120.128 120.400 0.018 0.000 2.480 199 K HA 0.465 4.785 4.320 -0.000 0.000 0.258 199 K C -1.291 175.337 176.600 0.047 0.000 0.990 199 K CA -0.908 55.383 56.287 0.006 0.000 0.857 199 K CB 1.742 34.313 32.500 0.118 0.000 1.384 199 K HN 0.167 nan 8.250 nan 0.000 0.446 200 Y N 0.563 120.917 120.300 0.090 0.000 2.330 200 Y HA 0.034 4.584 4.550 -0.000 0.000 0.341 200 Y C 1.353 177.203 175.900 -0.084 0.000 1.278 200 Y CA 0.124 58.228 58.100 0.007 0.000 1.453 200 Y CB 0.208 38.603 38.460 -0.107 0.000 1.342 200 Y HN 0.426 nan 8.280 nan 0.000 0.590 201 H N 3.534 122.450 119.070 -0.256 0.000 2.972 201 H HA -0.010 4.546 4.556 -0.000 0.000 0.343 201 H C -1.834 173.291 175.328 -0.338 0.000 1.054 201 H CA -1.394 54.106 56.048 -0.914 0.000 1.412 201 H CB 1.198 30.578 29.762 -0.637 0.000 1.385 201 H HN 0.361 nan 8.280 nan 0.000 0.600 202 P HA -0.143 nan 4.420 nan 0.000 0.217 202 P C 1.699 179.087 177.300 0.148 0.000 1.148 202 P CA 1.121 64.231 63.100 0.016 0.000 0.828 202 P CB 0.156 31.808 31.700 -0.079 0.000 0.783 203 L N -2.232 119.154 121.223 0.270 0.000 2.551 203 L HA -0.068 4.272 4.340 -0.000 0.000 0.228 203 L C 2.346 179.280 176.870 0.106 0.000 1.153 203 L CA 0.518 55.365 54.840 0.012 0.000 0.851 203 L CB -0.693 41.062 42.059 -0.506 0.000 0.959 203 L HN 0.218 nan 8.230 nan 0.000 0.451 204 W N 1.649 122.928 121.300 -0.034 0.000 2.358 204 W HA -0.223 4.436 4.660 -0.000 0.000 0.303 204 W C 1.402 177.902 176.519 -0.031 0.000 1.208 204 W CA 1.301 58.603 57.345 -0.072 0.000 1.274 204 W CB 0.033 29.410 29.460 -0.139 0.000 1.138 204 W HN 0.226 nan 8.180 nan 0.000 0.515 205 D N 0.385 120.813 120.400 0.046 0.000 2.378 205 D HA -0.095 4.545 4.640 -0.000 0.000 0.227 205 D C 0.915 177.168 176.300 -0.077 0.000 1.012 205 D CA 1.052 55.026 54.000 -0.043 0.000 0.905 205 D CB -0.120 40.725 40.800 0.076 0.000 0.895 205 D HN 0.481 nan 8.370 nan 0.000 0.532 206 E N -0.607 119.572 120.200 -0.035 0.000 2.499 206 E HA 0.277 4.627 4.350 -0.000 0.000 0.199 206 E C 0.974 177.500 176.600 -0.123 0.000 1.016 206 E CA -0.109 56.288 56.400 -0.005 0.000 0.933 206 E CB 0.922 30.709 29.700 0.144 0.000 1.050 206 E HN 0.136 nan 8.360 nan 0.000 0.462 207 G N 1.361 109.992 108.800 -0.280 0.000 2.141 207 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 207 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 207 G C -0.262 174.372 174.900 -0.443 0.000 0.982 207 G CA -0.247 44.593 45.100 -0.434 0.000 0.662 207 G HN 0.279 nan 8.290 nan 0.000 0.527 208 Y N 0.286 120.393 120.300 -0.321 0.000 2.480 208 Y HA 0.468 5.018 4.550 -0.000 0.000 0.341 208 Y C 1.933 177.751 175.900 -0.137 0.000 1.031 208 Y CA -0.214 57.746 58.100 -0.233 0.000 1.295 208 Y CB 0.786 39.070 38.460 -0.293 0.000 1.162 208 Y HN 0.083 nan 8.280 nan 0.000 0.523 209 L N 2.130 123.361 121.223 0.014 0.000 2.217 209 L HA -0.044 4.296 4.340 -0.000 0.000 0.211 209 L C 0.564 177.546 176.870 0.186 0.000 1.107 209 L CA 0.809 55.736 54.840 0.145 0.000 0.783 209 L CB -0.216 41.879 42.059 0.059 0.000 0.919 209 L HN 0.663 nan 8.230 nan 0.000 0.442 210 S N -1.370 114.404 115.700 0.123 0.000 2.588 210 S HA 0.649 5.119 4.470 -0.000 0.000 0.269 210 S C -0.804 173.818 174.600 0.037 0.000 1.157 210 S CA -0.774 57.471 58.200 0.074 0.000 0.824 210 S CB 2.049 65.297 63.200 0.079 0.000 1.126 210 S HN -0.074 nan 8.310 nan 0.000 0.464 211 V N -1.483 118.412 119.914 -0.032 0.000 2.971 211 V HA 1.042 5.162 4.120 -0.000 0.000 0.309 211 V C 0.173 176.346 176.094 0.131 0.000 1.130 211 V CA 0.267 62.538 62.300 -0.049 0.000 0.964 211 V CB 1.094 32.617 31.823 -0.502 0.000 1.029 211 V HN 1.597 nan 8.190 nan 0.000 0.427 212 G N 2.020 111.003 108.800 0.305 0.000 3.551 212 G HA2 0.407 4.367 3.960 -0.000 0.000 0.174 212 G HA3 0.407 4.367 3.960 -0.000 0.000 0.174 212 G C -1.150 173.810 174.900 0.100 0.000 1.280 212 G CA -0.095 45.115 45.100 0.183 0.000 1.236 212 G HN 0.684 nan 8.290 nan 0.000 0.731 213 D N 0.468 120.822 120.400 -0.076 0.000 2.253 213 D HA 0.588 5.228 4.640 -0.000 0.000 0.249 213 D C -0.543 175.333 176.300 -0.707 0.000 1.049 213 D CA 0.242 54.029 54.000 -0.356 0.000 0.929 213 D CB 1.890 42.470 40.800 -0.367 0.000 1.176 213 D HN 0.220 nan 8.370 nan 0.000 0.437 214 T N 0.575 114.543 114.554 -0.977 0.000 2.876 214 T HA 0.412 4.762 4.350 -0.000 0.000 0.289 214 T C -0.969 173.216 174.700 -0.859 0.000 1.014 214 T CA -0.532 60.984 62.100 -0.973 0.000 0.986 214 T CB 0.764 68.850 68.868 -1.303 0.000 1.021 214 T HN 0.263 nan 8.240 nan 0.000 0.458 215 H N 0.000 118.866 119.070 -0.340 0.000 2.539 215 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 215 H CA 0.000 55.885 56.048 -0.271 0.000 1.023 215 H CB 0.000 29.440 29.762 -0.537 0.000 1.292 215 H HN 0.000 nan 8.280 nan 0.000 0.496