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 2e74_1_A DATA FIRST_RESID 1 DATA SEQUENCE MANVYDWFQE RLEIQALADD VTSKYVPPHV NIFYCLGGIT LTCFLIQFAT DATA SEQUENCE GFAMTFYYKP TVTEAYASVQ YIMNEVSFGW LIRSIHRWSA SMMVLMMILH DATA SEQUENCE VFRVYLTGGF KKPRELTWIS GVILAVITVS FGVTGYSLPW DQVGYWAVKI DATA SEQUENCE VSGVPEAIPV VGVLISDLLR GGSSVGQATL TRYYSAHTFV LPWLIAVFML DATA SEQUENCE LHFLMIRKQG ISGPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 A N 2.948 125.794 122.820 0.043 0.000 3.031 2 A HA -0.176 4.145 4.320 0.001 0.000 0.244 2 A C 0.490 178.134 177.584 0.100 0.000 1.341 2 A CA 1.035 53.110 52.037 0.062 0.000 0.943 2 A CB -2.113 16.917 19.000 0.049 0.000 1.122 2 A HN 1.545 nan 8.150 nan 0.000 0.760 3 N N -1.573 117.190 118.700 0.104 0.000 2.631 3 N HA -0.165 4.575 4.740 0.001 0.000 0.303 3 N C 0.833 176.478 175.510 0.224 0.000 1.241 3 N CA 1.052 54.197 53.050 0.158 0.000 0.725 3 N CB -0.936 37.655 38.487 0.173 0.000 0.989 3 N HN 1.065 nan 8.380 nan 0.000 0.548 4 V N 3.481 123.518 119.914 0.207 0.000 2.370 4 V HA -0.334 3.787 4.120 0.001 0.000 0.252 4 V C 1.881 178.269 176.094 0.489 0.000 1.068 4 V CA 2.404 64.878 62.300 0.289 0.000 1.061 4 V CB -0.918 31.048 31.823 0.238 0.000 0.656 4 V HN 0.796 nan 8.190 nan 0.000 0.455 5 Y N 1.315 121.771 120.300 0.260 0.000 2.128 5 Y HA -0.287 4.263 4.550 0.001 0.000 0.284 5 Y C 2.464 178.535 175.900 0.285 0.000 1.154 5 Y CA 2.256 60.503 58.100 0.245 0.000 1.149 5 Y CB -0.289 38.245 38.460 0.123 0.000 0.976 5 Y HN 0.288 nan 8.280 nan 0.000 0.505 6 D N -0.603 120.028 120.400 0.386 0.000 2.117 6 D HA -0.225 4.415 4.640 0.001 0.000 0.198 6 D C 1.770 178.152 176.300 0.137 0.000 0.982 6 D CA 1.395 55.539 54.000 0.239 0.000 0.828 6 D CB -0.922 40.026 40.800 0.248 0.000 0.967 6 D HN 0.542 nan 8.370 nan 0.000 0.464 7 W N 1.057 122.358 121.300 0.002 0.000 2.289 7 W HA -0.323 4.338 4.660 0.001 0.000 0.331 7 W C 2.288 178.690 176.519 -0.195 0.000 1.283 7 W CA 1.957 59.227 57.345 -0.125 0.000 1.252 7 W CB -0.867 28.474 29.460 -0.198 0.000 1.153 7 W HN -0.094 nan 8.180 nan 0.000 0.467 8 F N -0.208 119.921 119.950 0.300 0.000 2.134 8 F HA -0.279 4.249 4.527 0.001 0.000 0.299 8 F C 2.547 178.258 175.800 -0.147 0.000 1.097 8 F CA 1.923 59.975 58.000 0.087 0.000 1.264 8 F CB -1.395 37.649 39.000 0.074 0.000 1.001 8 F HN -0.031 nan 8.300 nan 0.000 0.479 9 Q N 0.979 120.717 119.800 -0.103 0.000 2.096 9 Q HA -0.215 4.125 4.340 0.001 0.000 0.204 9 Q C 1.887 177.813 176.000 -0.123 0.000 0.982 9 Q CA 1.937 57.605 55.803 -0.226 0.000 0.850 9 Q CB -0.389 28.113 28.738 -0.394 0.000 0.901 9 Q HN 0.490 nan 8.270 nan 0.000 0.422 10 E N -0.464 119.655 120.200 -0.135 0.000 2.070 10 E HA -0.228 4.123 4.350 0.001 0.000 0.197 10 E C 2.031 178.533 176.600 -0.164 0.000 1.004 10 E CA 1.410 57.720 56.400 -0.150 0.000 0.805 10 E CB -0.077 29.497 29.700 -0.211 0.000 0.744 10 E HN 0.363 nan 8.360 nan 0.000 0.451 11 R N 0.027 120.398 120.500 -0.216 0.000 2.048 11 R HA 0.010 4.351 4.340 0.001 0.000 0.224 11 R C 2.162 178.406 176.300 -0.094 0.000 1.163 11 R CA 0.777 56.763 56.100 -0.190 0.000 0.956 11 R CB -0.517 29.616 30.300 -0.277 0.000 0.849 11 R HN 0.151 nan 8.270 nan 0.000 0.435 12 L N 0.911 122.106 121.223 -0.047 0.000 2.463 12 L HA 0.185 4.526 4.340 0.001 0.000 0.219 12 L C 0.154 177.019 176.870 -0.008 0.000 1.088 12 L CA 0.705 55.544 54.840 -0.001 0.000 0.849 12 L CB -0.885 41.213 42.059 0.065 0.000 1.012 12 L HN 0.387 nan 8.230 nan 0.000 0.468 13 E N -0.670 119.514 120.200 -0.027 0.000 2.372 13 E HA -0.240 4.111 4.350 0.001 0.000 0.254 13 E C 1.145 177.730 176.600 -0.026 0.000 1.102 13 E CA -0.002 56.380 56.400 -0.030 0.000 0.740 13 E CB -1.399 28.293 29.700 -0.014 0.000 1.292 13 E HN 0.128 nan 8.360 nan 0.000 0.394 14 I N 0.800 121.341 120.570 -0.048 0.000 2.290 14 I HA -0.328 3.842 4.170 0.001 0.000 0.253 14 I C 2.602 178.705 176.117 -0.023 0.000 1.112 14 I CA 2.316 63.583 61.300 -0.055 0.000 1.377 14 I CB -0.293 37.636 38.000 -0.119 0.000 1.060 14 I HN 0.327 nan 8.210 nan 0.000 0.428 15 Q N 0.451 120.245 119.800 -0.009 0.000 2.079 15 Q HA -0.086 4.255 4.340 0.001 0.000 0.200 15 Q C 2.254 178.287 176.000 0.055 0.000 0.974 15 Q CA 2.034 57.889 55.803 0.085 0.000 0.840 15 Q CB -0.490 28.339 28.738 0.151 0.000 0.898 15 Q HN 0.511 nan 8.270 nan 0.000 0.430 16 A N 0.548 123.387 122.820 0.031 0.000 2.084 16 A HA -0.150 4.170 4.320 0.001 0.000 0.221 16 A C 1.903 179.498 177.584 0.018 0.000 1.161 16 A CA 1.456 53.507 52.037 0.024 0.000 0.653 16 A CB -0.704 18.305 19.000 0.015 0.000 0.802 16 A HN 0.503 nan 8.150 nan 0.000 0.457 17 L N -1.064 120.167 121.223 0.014 0.000 2.162 17 L HA 0.098 4.439 4.340 0.001 0.000 0.205 17 L C 2.522 179.394 176.870 0.004 0.000 1.086 17 L CA 1.995 56.837 54.840 0.005 0.000 0.778 17 L CB -1.199 40.858 42.059 -0.003 0.000 0.928 17 L HN 0.371 nan 8.230 nan 0.000 0.446 18 A N -0.423 122.408 122.820 0.018 0.000 1.969 18 A HA -0.177 4.144 4.320 0.001 0.000 0.218 18 A C 1.771 179.360 177.584 0.008 0.000 1.169 18 A CA 1.600 53.648 52.037 0.018 0.000 0.635 18 A CB -0.386 18.646 19.000 0.053 0.000 0.810 18 A HN 0.455 nan 8.150 nan 0.000 0.445 19 D N -0.484 119.926 120.400 0.017 0.000 2.194 19 D HA -0.065 4.575 4.640 0.001 0.000 0.204 19 D C 1.462 177.763 176.300 0.001 0.000 0.964 19 D CA 1.065 55.073 54.000 0.012 0.000 0.846 19 D CB -0.244 40.572 40.800 0.026 0.000 0.962 19 D HN 0.394 nan 8.370 nan 0.000 0.490 20 D N -0.027 120.374 120.400 0.001 0.000 2.178 20 D HA -0.096 4.545 4.640 0.001 0.000 0.202 20 D C 1.941 178.228 176.300 -0.021 0.000 0.974 20 D CA 0.453 54.452 54.000 -0.003 0.000 0.841 20 D CB 0.238 41.039 40.800 0.001 0.000 0.953 20 D HN -0.015 nan 8.370 nan 0.000 0.478 21 V N 0.244 120.139 119.914 -0.031 0.000 2.302 21 V HA -0.133 3.987 4.120 0.001 0.000 0.243 21 V C 2.342 178.383 176.094 -0.089 0.000 1.036 21 V CA 2.020 64.288 62.300 -0.054 0.000 1.020 21 V CB -0.884 30.910 31.823 -0.049 0.000 0.657 21 V HN 0.417 nan 8.190 nan 0.000 0.453 22 T N -1.669 112.836 114.554 -0.082 0.000 3.317 22 T HA 0.013 4.363 4.350 0.001 0.000 0.250 22 T C 1.179 175.784 174.700 -0.159 0.000 1.106 22 T CA 0.767 62.794 62.100 -0.122 0.000 0.986 22 T CB -0.227 68.596 68.868 -0.075 0.000 1.010 22 T HN 0.538 nan 8.240 nan 0.000 0.560 23 S N -1.037 114.585 115.700 -0.130 0.000 2.629 23 S HA 0.348 4.819 4.470 0.001 0.000 0.236 23 S C 0.401 174.938 174.600 -0.105 0.000 1.010 23 S CA -0.811 57.342 58.200 -0.080 0.000 0.981 23 S CB 0.197 63.416 63.200 0.031 0.000 0.919 23 S HN 0.186 nan 8.310 nan 0.000 0.514 24 K N 1.206 121.479 120.400 -0.211 0.000 2.087 24 K HA 0.529 4.849 4.320 0.001 0.000 0.255 24 K C -1.414 174.963 176.600 -0.371 0.000 0.988 24 K CA -0.273 55.935 56.287 -0.131 0.000 0.915 24 K CB 0.689 33.144 32.500 -0.076 0.000 1.043 24 K HN 0.350 nan 8.250 nan 0.000 0.457 25 Y N -1.303 118.992 120.300 -0.009 0.000 2.534 25 Y HA 0.263 4.814 4.550 0.001 0.000 0.345 25 Y C -0.625 175.263 175.900 -0.021 0.000 1.031 25 Y CA -1.009 57.084 58.100 -0.012 0.000 1.022 25 Y CB 2.116 40.573 38.460 -0.005 0.000 1.292 25 Y HN 0.201 nan 8.280 nan 0.000 0.459 26 V N 5.854 125.842 119.914 0.123 0.000 2.328 26 V HA 0.548 4.669 4.120 0.001 0.000 0.278 26 V C -2.285 173.831 176.094 0.036 0.000 1.021 26 V CA -2.202 60.117 62.300 0.031 0.000 0.838 26 V CB 0.774 32.578 31.823 -0.032 0.000 0.999 26 V HN 0.602 nan 8.190 nan 0.000 0.447 27 P HA 0.285 nan 4.420 nan 0.000 0.269 27 P C -2.375 174.960 177.300 0.059 0.000 1.209 27 P CA -1.478 61.679 63.100 0.096 0.000 0.776 27 P CB 0.258 32.121 31.700 0.271 0.000 0.876 28 P HA -0.172 nan 4.420 nan 0.000 0.222 28 P C 1.063 178.428 177.300 0.110 0.000 1.142 28 P CA 1.344 64.490 63.100 0.077 0.000 0.788 28 P CB -0.439 31.302 31.700 0.070 0.000 0.767 29 H N -2.241 116.801 119.070 -0.046 0.000 2.543 29 H HA 0.134 4.690 4.556 0.001 0.000 0.269 29 H C -0.131 175.150 175.328 -0.078 0.000 1.005 29 H CA 0.047 56.084 56.048 -0.019 0.000 1.146 29 H CB -0.903 28.862 29.762 0.004 0.000 1.353 29 H HN -0.051 nan 8.280 nan 0.000 0.595 30 V N 4.424 124.111 119.914 -0.377 0.000 2.304 30 V HA 0.117 4.238 4.120 0.001 0.000 0.269 30 V C 0.426 176.457 176.094 -0.106 0.000 1.036 30 V CA -0.721 61.191 62.300 -0.646 0.000 0.840 30 V CB 0.532 31.900 31.823 -0.758 0.000 1.036 30 V HN 0.604 nan 8.190 nan 0.000 0.466 31 N N 4.503 123.363 118.700 0.266 0.000 2.643 31 N HA 0.391 5.132 4.740 0.001 0.000 0.305 31 N C 1.297 176.945 175.510 0.230 0.000 1.283 31 N CA -0.906 52.303 53.050 0.264 0.000 0.946 31 N CB 2.053 40.746 38.487 0.345 0.000 1.149 31 N HN 0.380 nan 8.380 nan 0.000 0.600 32 I N -0.631 119.925 120.570 -0.023 0.000 2.454 32 I HA -0.216 3.955 4.170 0.001 0.000 0.254 32 I C 1.262 177.243 176.117 -0.226 0.000 1.156 32 I CA 1.129 62.311 61.300 -0.197 0.000 1.433 32 I CB -0.153 37.620 38.000 -0.378 0.000 1.082 32 I HN 0.402 nan 8.210 nan 0.000 0.432 33 F N -0.344 119.667 119.950 0.102 0.000 2.333 33 F HA -0.185 4.342 4.527 0.001 0.000 0.300 33 F C 1.552 177.340 175.800 -0.018 0.000 1.083 33 F CA 0.898 58.909 58.000 0.019 0.000 1.395 33 F CB -0.955 38.015 39.000 -0.050 0.000 1.056 33 F HN 0.084 nan 8.300 nan 0.000 0.529 34 Y N -1.660 118.749 120.300 0.182 0.000 2.488 34 Y HA -0.016 4.535 4.550 0.001 0.000 0.319 34 Y C 1.718 177.676 175.900 0.097 0.000 1.212 34 Y CA -0.177 58.006 58.100 0.137 0.000 1.273 34 Y CB -0.749 37.752 38.460 0.069 0.000 1.074 34 Y HN 0.114 nan 8.280 nan 0.000 0.503 35 C N -1.699 117.702 119.300 0.168 0.000 2.674 35 C HA 0.041 4.501 4.460 0.001 0.000 0.276 35 C C 2.332 177.379 174.990 0.095 0.000 1.300 35 C CA -0.385 58.690 59.018 0.094 0.000 1.732 35 C CB -0.806 26.951 27.740 0.028 0.000 2.076 35 C HN 0.449 nan 8.230 nan 0.000 0.548 36 L N 2.229 123.539 121.223 0.145 0.000 2.137 36 L HA -0.109 4.232 4.340 0.001 0.000 0.213 36 L C 2.474 179.369 176.870 0.041 0.000 1.085 36 L CA 2.238 57.163 54.840 0.141 0.000 0.760 36 L CB -1.713 40.483 42.059 0.229 0.000 0.893 36 L HN 0.468 nan 8.230 nan 0.000 0.434 37 G N -1.116 107.712 108.800 0.046 0.000 2.505 37 G HA2 -0.105 3.855 3.960 0.001 0.000 0.214 37 G HA3 -0.105 3.855 3.960 0.001 0.000 0.214 37 G C 1.679 176.522 174.900 -0.095 0.000 1.237 37 G CA 0.649 45.603 45.100 -0.242 0.000 0.802 37 G HN 0.473 nan 8.290 nan 0.000 0.549 38 G N 1.055 109.835 108.800 -0.034 0.000 2.606 38 G HA2 -0.312 3.649 3.960 0.001 0.000 0.221 38 G HA3 -0.312 3.649 3.960 0.001 0.000 0.221 38 G C 1.812 176.693 174.900 -0.032 0.000 1.152 38 G CA 1.167 46.237 45.100 -0.049 0.000 0.765 38 G HN 0.447 nan 8.290 nan 0.000 0.595 39 I N 0.533 121.092 120.570 -0.018 0.000 2.252 39 I HA -0.146 4.025 4.170 0.001 0.000 0.245 39 I C 3.007 179.116 176.117 -0.014 0.000 1.102 39 I CA 1.521 62.814 61.300 -0.012 0.000 1.385 39 I CB -0.397 37.603 38.000 -0.001 0.000 1.064 39 I HN 0.123 nan 8.210 nan 0.000 0.414 40 T N 1.242 115.773 114.554 -0.037 0.000 2.746 40 T HA -0.191 4.159 4.350 0.001 0.000 0.267 40 T C 1.860 176.563 174.700 0.005 0.000 1.039 40 T CA 1.351 63.425 62.100 -0.043 0.000 1.142 40 T CB -0.373 68.421 68.868 -0.124 0.000 0.866 40 T HN 0.199 nan 8.240 nan 0.000 0.444 41 L N 1.351 122.583 121.223 0.015 0.000 2.012 41 L HA -0.123 4.218 4.340 0.001 0.000 0.210 41 L C 2.442 179.372 176.870 0.100 0.000 1.073 41 L CA 1.979 56.874 54.840 0.093 0.000 0.748 41 L CB -1.395 40.711 42.059 0.078 0.000 0.891 41 L HN 0.174 nan 8.230 nan 0.000 0.431 42 T N -1.116 113.458 114.554 0.032 0.000 2.720 42 T HA -0.230 4.120 4.350 0.001 0.000 0.268 42 T C 1.975 176.683 174.700 0.013 0.000 1.037 42 T CA 1.710 63.816 62.100 0.011 0.000 1.144 42 T CB -0.830 68.031 68.868 -0.012 0.000 0.864 42 T HN 0.524 nan 8.240 nan 0.000 0.444 43 C N 0.746 120.058 119.300 0.020 0.000 2.422 43 C HA 0.009 4.470 4.460 0.001 0.000 0.279 43 C C 2.304 177.297 174.990 0.005 0.000 1.305 43 C CA -0.092 58.930 59.018 0.007 0.000 1.757 43 C CB -1.461 26.284 27.740 0.009 0.000 1.962 43 C HN 0.598 nan 8.230 nan 0.000 0.499 44 F N 1.392 121.291 119.950 -0.084 0.000 2.146 44 F HA -0.043 4.484 4.527 0.001 0.000 0.298 44 F C 2.072 177.845 175.800 -0.044 0.000 1.096 44 F CA 1.441 59.377 58.000 -0.108 0.000 1.275 44 F CB -0.439 38.492 39.000 -0.115 0.000 1.008 44 F HN 0.100 nan 8.300 nan 0.000 0.480 45 L N -0.115 121.060 121.223 -0.081 0.000 2.083 45 L HA -0.234 4.107 4.340 0.001 0.000 0.209 45 L C 2.462 179.258 176.870 -0.124 0.000 1.083 45 L CA 1.303 56.058 54.840 -0.142 0.000 0.752 45 L CB -0.713 41.314 42.059 -0.054 0.000 0.899 45 L HN 0.185 nan 8.230 nan 0.000 0.433 46 I N -0.721 119.792 120.570 -0.095 0.000 2.226 46 I HA -0.280 3.890 4.170 0.001 0.000 0.245 46 I C 2.702 178.770 176.117 -0.082 0.000 1.100 46 I CA 0.937 62.200 61.300 -0.063 0.000 1.374 46 I CB -0.263 37.713 38.000 -0.041 0.000 1.057 46 I HN 0.338 nan 8.210 nan 0.000 0.413 47 Q N 0.032 119.707 119.800 -0.208 0.000 2.096 47 Q HA -0.228 4.112 4.340 0.001 0.000 0.204 47 Q C 2.138 178.033 176.000 -0.175 0.000 0.982 47 Q CA 1.810 57.465 55.803 -0.247 0.000 0.850 47 Q CB -0.744 27.708 28.738 -0.477 0.000 0.901 47 Q HN 0.486 nan 8.270 nan 0.000 0.422 48 F N 0.962 120.583 119.950 -0.548 0.000 2.102 48 F HA -0.217 4.311 4.527 0.001 0.000 0.298 48 F C 2.159 177.886 175.800 -0.122 0.000 1.105 48 F CA 1.528 59.276 58.000 -0.419 0.000 1.239 48 F CB -0.243 38.432 39.000 -0.541 0.000 0.991 48 F HN 0.077 nan 8.300 nan 0.000 0.474 49 A N -0.138 122.785 122.820 0.172 0.000 1.845 49 A HA -0.217 4.103 4.320 0.001 0.000 0.215 49 A C 2.238 179.862 177.584 0.067 0.000 1.195 49 A CA 2.648 54.789 52.037 0.174 0.000 0.616 49 A CB -1.648 17.420 19.000 0.113 0.000 0.832 49 A HN 0.512 nan 8.150 nan 0.000 0.443 50 T N -2.610 111.966 114.554 0.038 0.000 2.867 50 T HA 0.050 4.401 4.350 0.001 0.000 0.268 50 T C 1.865 176.510 174.700 -0.092 0.000 1.057 50 T CA 1.579 63.681 62.100 0.003 0.000 1.136 50 T CB -0.835 68.093 68.868 0.100 0.000 0.874 50 T HN 0.435 nan 8.240 nan 0.000 0.466 51 G N 0.835 109.592 108.800 -0.071 0.000 2.414 51 G HA2 -0.086 3.875 3.960 0.001 0.000 0.215 51 G HA3 -0.086 3.875 3.960 0.001 0.000 0.215 51 G C 1.214 176.047 174.900 -0.111 0.000 1.188 51 G CA 0.708 45.683 45.100 -0.208 0.000 0.783 51 G HN 0.454 nan 8.290 nan 0.000 0.537 52 F N 2.898 122.682 119.950 -0.277 0.000 2.043 52 F HA -0.153 4.374 4.527 0.001 0.000 0.297 52 F C 2.755 178.494 175.800 -0.102 0.000 1.118 52 F CA 1.555 59.423 58.000 -0.221 0.000 1.202 52 F CB -0.909 37.899 39.000 -0.320 0.000 0.965 52 F HN 0.263 nan 8.300 nan 0.000 0.482 53 A N 0.985 123.426 122.820 -0.631 0.000 1.915 53 A HA -0.308 4.012 4.320 0.001 0.000 0.220 53 A C 2.382 179.806 177.584 -0.266 0.000 1.198 53 A CA 2.677 54.339 52.037 -0.625 0.000 0.647 53 A CB -1.059 17.753 19.000 -0.313 0.000 0.825 53 A HN 0.605 nan 8.150 nan 0.000 0.456 54 M N -0.152 119.376 119.600 -0.120 0.000 2.476 54 M HA -0.079 4.402 4.480 0.001 0.000 0.262 54 M C 2.030 178.442 176.300 0.186 0.000 1.079 54 M CA 1.538 56.870 55.300 0.054 0.000 1.104 54 M CB -0.595 31.983 32.600 -0.037 0.000 1.409 54 M HN 0.725 nan 8.290 nan 0.000 0.467 55 T N -2.225 112.426 114.554 0.162 0.000 3.072 55 T HA -0.050 4.301 4.350 0.001 0.000 0.266 55 T C 1.176 176.062 174.700 0.309 0.000 1.127 55 T CA 0.580 62.872 62.100 0.320 0.000 1.107 55 T CB -0.456 68.633 68.868 0.367 0.000 0.910 55 T HN 0.159 nan 8.240 nan 0.000 0.513 56 F N 0.334 120.219 119.950 -0.108 0.000 2.780 56 F HA 0.343 4.870 4.527 0.001 0.000 0.299 56 F C 1.030 176.573 175.800 -0.429 0.000 1.146 56 F CA -0.674 57.151 58.000 -0.291 0.000 1.428 56 F CB -0.149 38.571 39.000 -0.466 0.000 1.115 56 F HN 0.252 nan 8.300 nan 0.000 0.583 57 Y N -4.057 116.361 120.300 0.197 0.000 2.438 57 Y HA 0.128 4.679 4.550 0.001 0.000 0.274 57 Y C 0.200 176.166 175.900 0.110 0.000 1.085 57 Y CA -0.876 57.319 58.100 0.158 0.000 1.199 57 Y CB -0.122 38.467 38.460 0.214 0.000 1.317 57 Y HN -0.181 nan 8.280 nan 0.000 0.545 58 Y N 3.664 124.059 120.300 0.159 0.000 2.346 58 Y HA 0.372 4.923 4.550 0.001 0.000 0.330 58 Y C -0.424 175.430 175.900 -0.077 0.000 1.178 58 Y CA -0.643 57.486 58.100 0.048 0.000 1.331 58 Y CB 0.541 39.029 38.460 0.047 0.000 1.253 58 Y HN -0.143 nan 8.280 nan 0.000 0.529 59 K N 8.307 128.072 120.400 -1.059 0.000 2.483 59 K HA 0.256 4.577 4.320 0.001 0.000 0.256 59 K C -2.779 173.226 176.600 -0.991 0.000 0.961 59 K CA -1.923 53.897 56.287 -0.778 0.000 0.873 59 K CB 1.776 34.017 32.500 -0.431 0.000 1.107 59 K HN 0.461 nan 8.250 nan 0.000 0.432 60 P HA 0.026 nan 4.420 nan 0.000 0.226 60 P C -0.812 176.266 177.300 -0.370 0.000 1.783 60 P CA 0.041 62.822 63.100 -0.531 0.000 0.980 60 P CB 0.169 31.486 31.700 -0.638 0.000 1.967 61 T N 0.144 114.454 114.554 -0.407 0.000 2.933 61 T HA 0.189 4.539 4.350 0.001 0.000 0.305 61 T C 1.234 175.697 174.700 -0.394 0.000 1.092 61 T CA -0.457 61.435 62.100 -0.346 0.000 1.008 61 T CB 1.802 70.510 68.868 -0.268 0.000 1.102 61 T HN -0.074 nan 8.240 nan 0.000 0.469 62 V N 1.611 121.262 119.914 -0.438 0.000 2.759 62 V HA 0.010 4.130 4.120 0.001 0.000 0.256 62 V C 1.990 177.972 176.094 -0.187 0.000 1.080 62 V CA 1.789 63.788 62.300 -0.501 0.000 1.101 62 V CB -1.135 30.474 31.823 -0.357 0.000 0.698 62 V HN 0.874 nan 8.190 nan 0.000 0.477 63 T N 0.401 114.863 114.554 -0.154 0.000 3.023 63 T HA 0.047 4.398 4.350 0.001 0.000 0.266 63 T C 1.537 176.189 174.700 -0.080 0.000 1.093 63 T CA 1.719 63.767 62.100 -0.088 0.000 1.129 63 T CB -0.097 68.718 68.868 -0.088 0.000 0.899 63 T HN 0.734 nan 8.240 nan 0.000 0.491 64 E N -0.423 119.696 120.200 -0.135 0.000 2.571 64 E HA 0.360 4.711 4.350 0.001 0.000 0.222 64 E C 2.162 178.663 176.600 -0.164 0.000 0.904 64 E CA 0.198 56.517 56.400 -0.135 0.000 1.157 64 E CB 0.264 29.857 29.700 -0.178 0.000 1.158 64 E HN 0.294 nan 8.360 nan 0.000 0.540 65 A N 1.225 123.920 122.820 -0.210 0.000 1.869 65 A HA -0.277 4.043 4.320 0.001 0.000 0.218 65 A C 1.991 179.613 177.584 0.063 0.000 1.203 65 A CA 1.793 53.703 52.037 -0.211 0.000 0.638 65 A CB -0.900 18.055 19.000 -0.076 0.000 0.831 65 A HN 0.411 nan 8.150 nan 0.000 0.450 66 Y N 0.359 120.694 120.300 0.058 0.000 2.097 66 Y HA -0.119 4.432 4.550 0.001 0.000 0.282 66 Y C 2.762 178.698 175.900 0.061 0.000 1.152 66 Y CA 1.681 59.840 58.100 0.098 0.000 1.136 66 Y CB -0.612 37.912 38.460 0.107 0.000 0.975 66 Y HN 0.325 nan 8.280 nan 0.000 0.498 67 A N -0.293 122.620 122.820 0.155 0.000 1.940 67 A HA -0.240 4.081 4.320 0.001 0.000 0.219 67 A C 2.418 180.002 177.584 0.001 0.000 1.176 67 A CA 2.336 54.399 52.037 0.043 0.000 0.631 67 A CB -1.366 17.664 19.000 0.050 0.000 0.814 67 A HN 0.636 nan 8.150 nan 0.000 0.446 68 S N -0.292 115.390 115.700 -0.031 0.000 2.370 68 S HA -0.143 4.327 4.470 0.001 0.000 0.226 68 S C 1.737 176.401 174.600 0.108 0.000 1.033 68 S CA 1.483 59.689 58.200 0.010 0.000 1.011 68 S CB -1.013 62.112 63.200 -0.126 0.000 0.852 68 S HN 0.269 nan 8.310 nan 0.000 0.457 69 V N 2.079 122.031 119.914 0.064 0.000 2.307 69 V HA -0.192 3.929 4.120 0.001 0.000 0.245 69 V C 2.942 179.026 176.094 -0.017 0.000 1.045 69 V CA 2.153 64.488 62.300 0.058 0.000 1.024 69 V CB -1.022 30.814 31.823 0.022 0.000 0.651 69 V HN 0.527 nan 8.190 nan 0.000 0.449 70 Q N -1.287 118.448 119.800 -0.108 0.000 2.135 70 Q HA -0.266 4.075 4.340 0.001 0.000 0.204 70 Q C 2.158 178.172 176.000 0.024 0.000 0.981 70 Q CA 2.217 57.965 55.803 -0.093 0.000 0.856 70 Q CB -0.232 28.426 28.738 -0.134 0.000 0.902 70 Q HN 0.779 nan 8.270 nan 0.000 0.425 71 Y N 0.378 120.638 120.300 -0.068 0.000 2.184 71 Y HA -0.157 4.394 4.550 0.001 0.000 0.290 71 Y C 1.759 177.606 175.900 -0.088 0.000 1.129 71 Y CA 1.464 59.529 58.100 -0.059 0.000 1.144 71 Y CB -0.145 38.294 38.460 -0.036 0.000 0.995 71 Y HN 0.077 nan 8.280 nan 0.000 0.513 72 I N -0.513 120.045 120.570 -0.021 0.000 2.264 72 I HA -0.364 3.807 4.170 0.001 0.000 0.248 72 I C 2.134 178.176 176.117 -0.124 0.000 1.111 72 I CA 1.222 62.432 61.300 -0.150 0.000 1.382 72 I CB -0.356 37.639 38.000 -0.009 0.000 1.060 72 I HN 0.334 nan 8.210 nan 0.000 0.418 73 M N -0.003 119.571 119.600 -0.044 0.000 2.160 73 M HA -0.095 4.385 4.480 0.001 0.000 0.264 73 M C 1.871 178.175 176.300 0.008 0.000 1.073 73 M CA 1.658 56.971 55.300 0.022 0.000 1.142 73 M CB -1.180 31.434 32.600 0.022 0.000 1.358 73 M HN 0.255 nan 8.290 nan 0.000 0.422 74 N N -0.237 118.425 118.700 -0.063 0.000 2.387 74 N HA -0.043 4.698 4.740 0.001 0.000 0.176 74 N C 1.515 176.939 175.510 -0.144 0.000 1.022 74 N CA 0.857 53.861 53.050 -0.077 0.000 0.883 74 N CB 0.127 38.581 38.487 -0.055 0.000 1.019 74 N HN 0.275 nan 8.380 nan 0.000 0.435 75 E N 0.204 120.223 120.200 -0.301 0.000 2.330 75 E HA 0.174 4.525 4.350 0.001 0.000 0.200 75 E C 0.245 176.557 176.600 -0.480 0.000 0.922 75 E CA 0.019 56.176 56.400 -0.406 0.000 0.935 75 E CB 0.407 29.775 29.700 -0.553 0.000 0.917 75 E HN -0.059 nan 8.360 nan 0.000 0.491 76 V N 2.539 122.089 119.914 -0.606 0.000 2.637 76 V HA 0.049 4.170 4.120 0.001 0.000 0.296 76 V C 0.553 176.469 176.094 -0.297 0.000 1.046 76 V CA -0.085 61.893 62.300 -0.537 0.000 1.066 76 V CB 1.262 32.617 31.823 -0.780 0.000 0.968 76 V HN 0.023 nan 8.190 nan 0.000 0.483 77 S N 5.066 120.638 115.700 -0.213 0.000 2.481 77 S HA 0.294 4.764 4.470 0.001 0.000 0.282 77 S C 0.507 175.044 174.600 -0.105 0.000 1.243 77 S CA -0.061 58.028 58.200 -0.186 0.000 1.078 77 S CB -0.609 62.559 63.200 -0.054 0.000 0.916 77 S HN 0.688 nan 8.310 nan 0.000 0.495 78 F N 0.301 120.140 119.950 -0.186 0.000 2.935 78 F HA -0.299 4.229 4.527 0.001 0.000 0.317 78 F C 1.847 177.293 175.800 -0.591 0.000 0.699 78 F CA 0.476 58.162 58.000 -0.524 0.000 1.127 78 F CB -1.895 36.880 39.000 -0.374 0.000 1.491 78 F HN 0.729 nan 8.300 nan 0.000 0.337 79 G N 1.075 109.727 108.800 -0.248 0.000 2.476 79 G HA2 -0.309 3.652 3.960 0.001 0.000 0.218 79 G HA3 -0.309 3.652 3.960 0.001 0.000 0.218 79 G C 1.314 176.117 174.900 -0.162 0.000 1.164 79 G CA 1.130 46.109 45.100 -0.202 0.000 0.768 79 G HN 0.733 nan 8.290 nan 0.000 0.560 80 W N 0.464 121.742 121.300 -0.036 0.000 2.342 80 W HA -0.013 4.647 4.660 0.001 0.000 0.297 80 W C 1.865 178.417 176.519 0.055 0.000 1.213 80 W CA 0.648 57.991 57.345 -0.002 0.000 1.251 80 W CB -1.296 28.154 29.460 -0.016 0.000 1.136 80 W HN 0.188 nan 8.180 nan 0.000 0.526 81 L N 0.717 121.340 121.223 -1.000 0.000 2.027 81 L HA -0.211 4.129 4.340 0.001 0.000 0.206 81 L C 2.649 179.358 176.870 -0.269 0.000 1.074 81 L CA 1.467 55.819 54.840 -0.814 0.000 0.745 81 L CB -0.657 40.666 42.059 -1.228 0.000 0.898 81 L HN -0.171 nan 8.230 nan 0.000 0.433 82 I N 0.061 120.483 120.570 -0.246 0.000 2.163 82 I HA -0.321 3.849 4.170 0.001 0.000 0.243 82 I C 2.684 178.795 176.117 -0.010 0.000 1.085 82 I CA 1.433 62.667 61.300 -0.110 0.000 1.347 82 I CB -1.338 36.594 38.000 -0.113 0.000 1.044 82 I HN 0.357 nan 8.210 nan 0.000 0.408 83 R N 0.440 120.943 120.500 0.005 0.000 2.075 83 R HA -0.110 4.230 4.340 0.001 0.000 0.232 83 R C 2.509 178.889 176.300 0.133 0.000 1.126 83 R CA 1.656 57.797 56.100 0.069 0.000 0.963 83 R CB 0.045 30.383 30.300 0.063 0.000 0.858 83 R HN 0.227 nan 8.270 nan 0.000 0.435 84 S N 0.633 116.425 115.700 0.153 0.000 2.356 84 S HA -0.105 4.365 4.470 0.001 0.000 0.223 84 S C 1.868 176.624 174.600 0.261 0.000 1.032 84 S CA 1.303 59.638 58.200 0.226 0.000 1.005 84 S CB -0.179 63.220 63.200 0.331 0.000 0.867 84 S HN 0.280 nan 8.310 nan 0.000 0.449 85 I N 0.720 121.407 120.570 0.196 0.000 2.208 85 I HA -0.270 3.900 4.170 0.001 0.000 0.245 85 I C 2.429 178.651 176.117 0.174 0.000 1.097 85 I CA 1.689 63.096 61.300 0.178 0.000 1.363 85 I CB -0.393 37.655 38.000 0.080 0.000 1.051 85 I HN 0.341 nan 8.210 nan 0.000 0.413 86 H N 0.777 119.882 119.070 0.057 0.000 2.387 86 H HA -0.123 4.433 4.556 0.001 0.000 0.299 86 H C 2.432 177.792 175.328 0.054 0.000 1.099 86 H CA 1.659 57.730 56.048 0.039 0.000 1.315 86 H CB 0.100 29.877 29.762 0.025 0.000 1.380 86 H HN 0.067 nan 8.280 nan 0.000 0.513 87 R N -0.751 119.821 120.500 0.121 0.000 2.062 87 R HA -0.167 4.173 4.340 0.001 0.000 0.231 87 R C 2.178 178.440 176.300 -0.063 0.000 1.136 87 R CA 1.815 57.908 56.100 -0.013 0.000 0.948 87 R CB -0.619 29.621 30.300 -0.100 0.000 0.845 87 R HN 0.445 nan 8.270 nan 0.000 0.430 88 W N -0.011 121.308 121.300 0.033 0.000 2.358 88 W HA -0.144 4.517 4.660 0.001 0.000 0.303 88 W C 2.732 179.241 176.519 -0.017 0.000 1.208 88 W CA 1.142 58.498 57.345 0.018 0.000 1.274 88 W CB -0.418 29.059 29.460 0.029 0.000 1.138 88 W HN 0.104 nan 8.180 nan 0.000 0.515 89 S N -0.160 115.650 115.700 0.183 0.000 2.423 89 S HA -0.118 4.352 4.470 0.001 0.000 0.231 89 S C 1.881 176.466 174.600 -0.026 0.000 1.014 89 S CA 1.275 59.509 58.200 0.057 0.000 0.965 89 S CB -0.448 62.747 63.200 -0.008 0.000 0.785 89 S HN 0.170 nan 8.310 nan 0.000 0.495 90 A N 0.356 123.125 122.820 -0.085 0.000 1.898 90 A HA 0.012 4.333 4.320 0.001 0.000 0.216 90 A C 2.417 179.986 177.584 -0.025 0.000 1.181 90 A CA 1.897 53.873 52.037 -0.102 0.000 0.620 90 A CB -1.011 17.920 19.000 -0.115 0.000 0.819 90 A HN 0.524 nan 8.150 nan 0.000 0.442 91 S N -0.667 115.039 115.700 0.011 0.000 2.371 91 S HA -0.075 4.396 4.470 0.001 0.000 0.224 91 S C 2.042 176.685 174.600 0.072 0.000 1.029 91 S CA 1.485 59.704 58.200 0.031 0.000 0.978 91 S CB -0.267 62.947 63.200 0.022 0.000 0.833 91 S HN 0.481 nan 8.310 nan 0.000 0.466 92 M N 0.543 120.212 119.600 0.114 0.000 2.254 92 M HA 0.046 4.527 4.480 0.001 0.000 0.265 92 M C 2.111 178.430 176.300 0.033 0.000 1.066 92 M CA 1.091 56.444 55.300 0.088 0.000 1.123 92 M CB -1.247 31.415 32.600 0.102 0.000 1.388 92 M HN 0.371 nan 8.290 nan 0.000 0.425 93 M N 0.316 119.923 119.600 0.013 0.000 2.065 93 M HA -0.198 4.282 4.480 0.001 0.000 0.259 93 M C 2.058 178.344 176.300 -0.023 0.000 1.069 93 M CA 1.759 57.054 55.300 -0.008 0.000 1.110 93 M CB -0.125 32.467 32.600 -0.014 0.000 1.328 93 M HN 0.061 nan 8.290 nan 0.000 0.405 94 V N 0.731 120.631 119.914 -0.023 0.000 2.392 94 V HA -0.308 3.812 4.120 0.001 0.000 0.249 94 V C 2.323 178.387 176.094 -0.051 0.000 1.059 94 V CA 1.775 64.051 62.300 -0.040 0.000 1.051 94 V CB -0.820 30.982 31.823 -0.035 0.000 0.658 94 V HN 0.557 nan 8.190 nan 0.000 0.455 95 L N -0.971 120.238 121.223 -0.024 0.000 1.982 95 L HA -0.126 4.214 4.340 0.001 0.000 0.206 95 L C 2.636 179.479 176.870 -0.045 0.000 1.078 95 L CA 1.617 56.441 54.840 -0.028 0.000 0.749 95 L CB -0.294 41.777 42.059 0.021 0.000 0.894 95 L HN 0.207 nan 8.230 nan 0.000 0.436 96 M N -0.548 119.045 119.600 -0.012 0.000 2.146 96 M HA -0.381 4.099 4.480 0.001 0.000 0.251 96 M C 2.209 178.497 176.300 -0.020 0.000 1.083 96 M CA 2.109 57.407 55.300 -0.004 0.000 1.076 96 M CB -1.386 31.215 32.600 0.002 0.000 1.332 96 M HN 0.465 nan 8.290 nan 0.000 0.400 97 M N 0.028 119.596 119.600 -0.053 0.000 2.115 97 M HA -0.252 4.228 4.480 0.001 0.000 0.258 97 M C 2.170 178.416 176.300 -0.089 0.000 1.071 97 M CA 1.908 57.172 55.300 -0.061 0.000 1.100 97 M CB -0.239 32.303 32.600 -0.096 0.000 1.292 97 M HN 0.169 nan 8.290 nan 0.000 0.415 98 I N 0.543 120.993 120.570 -0.199 0.000 2.145 98 I HA -0.396 3.775 4.170 0.001 0.000 0.244 98 I C 2.313 178.029 176.117 -0.668 0.000 1.075 98 I CA 1.644 62.685 61.300 -0.432 0.000 1.332 98 I CB -0.724 37.021 38.000 -0.424 0.000 1.033 98 I HN 0.461 nan 8.210 nan 0.000 0.410 99 L N -0.250 120.752 121.223 -0.368 0.000 1.989 99 L HA -0.298 4.042 4.340 0.001 0.000 0.211 99 L C 2.742 179.592 176.870 -0.033 0.000 1.071 99 L CA 2.032 56.764 54.840 -0.179 0.000 0.749 99 L CB -1.250 40.836 42.059 0.046 0.000 0.890 99 L HN 0.349 nan 8.230 nan 0.000 0.431 100 H N 0.075 119.099 119.070 -0.077 0.000 2.319 100 H HA -0.183 4.373 4.556 0.001 0.000 0.297 100 H C 2.109 177.434 175.328 -0.004 0.000 1.097 100 H CA 2.275 58.317 56.048 -0.010 0.000 1.285 100 H CB -0.225 29.531 29.762 -0.009 0.000 1.368 100 H HN 0.008 nan 8.280 nan 0.000 0.495 101 V N 0.424 120.262 119.914 -0.127 0.000 2.332 101 V HA -0.279 3.842 4.120 0.001 0.000 0.248 101 V C 2.348 178.498 176.094 0.094 0.000 1.055 101 V CA 2.066 64.281 62.300 -0.143 0.000 1.038 101 V CB -0.871 30.828 31.823 -0.207 0.000 0.651 101 V HN 0.469 nan 8.190 nan 0.000 0.450 102 F N 0.454 120.401 119.950 -0.005 0.000 2.095 102 F HA -0.271 4.257 4.527 0.001 0.000 0.298 102 F C 2.766 178.572 175.800 0.010 0.000 1.104 102 F CA 1.625 59.631 58.000 0.010 0.000 1.232 102 F CB -0.354 38.635 39.000 -0.018 0.000 0.987 102 F HN 0.162 nan 8.300 nan 0.000 0.475 103 R N 1.232 121.824 120.500 0.154 0.000 2.081 103 R HA -0.131 4.210 4.340 0.001 0.000 0.235 103 R C 1.722 178.022 176.300 -0.000 0.000 1.131 103 R CA 1.816 57.914 56.100 -0.003 0.000 0.960 103 R CB -1.413 28.847 30.300 -0.066 0.000 0.856 103 R HN 0.145 nan 8.270 nan 0.000 0.436 104 V N 0.401 120.324 119.914 0.014 0.000 2.287 104 V HA -0.252 3.869 4.120 0.001 0.000 0.248 104 V C 2.146 178.416 176.094 0.293 0.000 1.053 104 V CA 2.162 64.544 62.300 0.138 0.000 1.027 104 V CB -0.769 31.143 31.823 0.149 0.000 0.646 104 V HN 0.435 nan 8.190 nan 0.000 0.447 105 Y N 0.373 120.776 120.300 0.172 0.000 2.181 105 Y HA -0.107 4.444 4.550 0.001 0.000 0.288 105 Y C 1.815 177.797 175.900 0.135 0.000 1.146 105 Y CA 1.499 59.641 58.100 0.071 0.000 1.164 105 Y CB -0.022 38.459 38.460 0.034 0.000 0.982 105 Y HN 0.171 nan 8.280 nan 0.000 0.515 106 L N -0.060 121.306 121.223 0.238 0.000 2.779 106 L HA 0.076 4.417 4.340 0.001 0.000 0.239 106 L C 0.971 177.868 176.870 0.044 0.000 1.245 106 L CA 0.677 55.581 54.840 0.106 0.000 1.064 106 L CB -0.227 41.874 42.059 0.071 0.000 1.350 106 L HN 0.162 nan 8.230 nan 0.000 0.455 107 T N -1.401 113.192 114.554 0.067 0.000 3.186 107 T HA 0.151 4.502 4.350 0.001 0.000 0.292 107 T C 1.284 176.038 174.700 0.090 0.000 0.915 107 T CA 0.487 62.640 62.100 0.089 0.000 0.902 107 T CB 0.359 69.278 68.868 0.085 0.000 1.192 107 T HN 0.450 nan 8.240 nan 0.000 0.563 108 G N 1.016 109.860 108.800 0.074 0.000 2.244 108 G HA2 -0.283 3.678 3.960 0.001 0.000 0.274 108 G HA3 -0.283 3.678 3.960 0.001 0.000 0.274 108 G C 1.107 175.949 174.900 -0.095 0.000 1.002 108 G CA 0.544 45.599 45.100 -0.074 0.000 0.740 108 G HN 0.762 nan 8.290 nan 0.000 0.516 109 G N 0.138 109.047 108.800 0.181 0.000 2.708 109 G HA2 0.200 4.160 3.960 0.001 0.000 0.210 109 G HA3 0.200 4.160 3.960 0.001 0.000 0.210 109 G C 1.039 176.074 174.900 0.225 0.000 1.141 109 G CA 0.904 46.118 45.100 0.190 0.000 0.788 109 G HN 1.132 nan 8.290 nan 0.000 0.531 110 F N -0.705 119.244 119.950 -0.002 0.000 2.660 110 F HA 0.590 5.117 4.527 0.001 0.000 0.297 110 F C 0.529 176.261 175.800 -0.112 0.000 1.132 110 F CA -1.063 56.928 58.000 -0.015 0.000 1.372 110 F CB 0.223 39.061 39.000 -0.271 0.000 1.003 110 F HN -0.214 nan 8.300 nan 0.000 0.524 111 K N 1.280 121.407 120.400 -0.456 0.000 2.166 111 K HA 0.208 4.528 4.320 0.001 0.000 0.245 111 K C 0.845 177.314 176.600 -0.218 0.000 0.967 111 K CA -0.968 55.012 56.287 -0.511 0.000 0.863 111 K CB 1.862 33.995 32.500 -0.610 0.000 1.107 111 K HN 0.010 nan 8.250 nan 0.000 0.436 112 K N 1.100 121.393 120.400 -0.178 0.000 2.316 112 K HA -0.275 4.046 4.320 0.001 0.000 0.197 112 K C -1.157 175.416 176.600 -0.045 0.000 0.736 112 K CA 2.768 59.001 56.287 -0.090 0.000 1.105 112 K CB -1.393 31.058 32.500 -0.081 0.000 1.063 112 K HN 0.448 nan 8.250 nan 0.000 0.624 113 P HA -0.140 nan 4.420 nan 0.000 0.223 113 P C 0.077 177.387 177.300 0.017 0.000 1.144 113 P CA 1.662 64.758 63.100 -0.007 0.000 0.783 113 P CB -0.108 31.590 31.700 -0.005 0.000 0.771 114 R N -0.449 120.065 120.500 0.022 0.000 2.659 114 R HA 0.085 4.426 4.340 0.001 0.000 0.418 114 R C 1.393 177.775 176.300 0.137 0.000 1.076 114 R CA -0.115 56.030 56.100 0.075 0.000 1.093 114 R CB 0.213 30.568 30.300 0.092 0.000 1.400 114 R HN 0.188 nan 8.270 nan 0.000 0.583 115 E N 1.052 121.318 120.200 0.111 0.000 2.347 115 E HA -0.135 4.215 4.350 0.001 0.000 0.196 115 E C 1.462 178.204 176.600 0.237 0.000 1.008 115 E CA 0.729 57.237 56.400 0.181 0.000 0.852 115 E CB 0.050 29.815 29.700 0.108 0.000 0.783 115 E HN 0.380 nan 8.360 nan 0.000 0.505 116 L N 1.138 122.462 121.223 0.168 0.000 2.072 116 L HA -0.098 4.242 4.340 0.001 0.000 0.205 116 L C 2.442 179.421 176.870 0.183 0.000 1.079 116 L CA 1.669 56.607 54.840 0.162 0.000 0.752 116 L CB -0.728 41.398 42.059 0.111 0.000 0.906 116 L HN 0.129 nan 8.230 nan 0.000 0.436 117 T N -0.786 113.856 114.554 0.147 0.000 2.737 117 T HA -0.265 4.085 4.350 0.001 0.000 0.269 117 T C 1.471 176.310 174.700 0.232 0.000 1.040 117 T CA 1.509 63.652 62.100 0.072 0.000 1.142 117 T CB -0.345 68.510 68.868 -0.021 0.000 0.861 117 T HN 0.528 nan 8.240 nan 0.000 0.456 118 W N 1.823 123.209 121.300 0.144 0.000 2.409 118 W HA -0.010 4.651 4.660 0.001 0.000 0.299 118 W C 1.755 178.367 176.519 0.155 0.000 1.203 118 W CA 0.614 58.069 57.345 0.184 0.000 1.298 118 W CB -0.552 29.035 29.460 0.212 0.000 1.127 118 W HN 0.227 nan 8.180 nan 0.000 0.528 119 I N 1.788 122.574 120.570 0.360 0.000 2.286 119 I HA -0.352 3.819 4.170 0.001 0.000 0.248 119 I C 2.754 178.915 176.117 0.073 0.000 1.115 119 I CA 1.892 63.312 61.300 0.200 0.000 1.392 119 I CB -0.817 37.314 38.000 0.218 0.000 1.065 119 I HN -0.004 nan 8.210 nan 0.000 0.418 120 S N 1.060 116.857 115.700 0.162 0.000 2.355 120 S HA -0.090 4.380 4.470 0.001 0.000 0.222 120 S C 2.252 176.876 174.600 0.039 0.000 1.031 120 S CA 0.977 59.286 58.200 0.181 0.000 0.993 120 S CB -1.317 62.079 63.200 0.327 0.000 0.859 120 S HN 0.448 nan 8.310 nan 0.000 0.453 121 G N 1.367 110.237 108.800 0.117 0.000 2.503 121 G HA2 -0.180 3.780 3.960 0.001 0.000 0.221 121 G HA3 -0.180 3.780 3.960 0.001 0.000 0.221 121 G C 1.426 176.141 174.900 -0.308 0.000 1.131 121 G CA 1.201 46.198 45.100 -0.172 0.000 0.756 121 G HN 0.500 nan 8.290 nan 0.000 0.572 122 V N 0.695 120.410 119.914 -0.332 0.000 2.453 122 V HA -0.056 4.065 4.120 0.001 0.000 0.247 122 V C 2.741 178.675 176.094 -0.266 0.000 1.048 122 V CA 1.260 63.361 62.300 -0.330 0.000 1.049 122 V CB -0.202 31.454 31.823 -0.279 0.000 0.672 122 V HN 0.411 nan 8.190 nan 0.000 0.457 123 I N -0.555 119.845 120.570 -0.283 0.000 2.252 123 I HA -0.234 3.936 4.170 0.001 0.000 0.245 123 I C 2.314 178.205 176.117 -0.377 0.000 1.102 123 I CA 1.381 62.446 61.300 -0.392 0.000 1.385 123 I CB -0.282 37.328 38.000 -0.651 0.000 1.064 123 I HN 0.250 nan 8.210 nan 0.000 0.414 124 L N 0.620 121.640 121.223 -0.338 0.000 2.021 124 L HA -0.298 4.043 4.340 0.001 0.000 0.215 124 L C 2.868 179.601 176.870 -0.228 0.000 1.074 124 L CA 1.709 56.374 54.840 -0.291 0.000 0.760 124 L CB -0.832 41.011 42.059 -0.361 0.000 0.889 124 L HN 0.287 nan 8.230 nan 0.000 0.433 125 A N -0.478 122.204 122.820 -0.230 0.000 1.877 125 A HA -0.153 4.167 4.320 0.001 0.000 0.216 125 A C 2.303 179.801 177.584 -0.143 0.000 1.186 125 A CA 1.870 53.800 52.037 -0.179 0.000 0.620 125 A CB -0.864 18.018 19.000 -0.196 0.000 0.822 125 A HN 0.216 nan 8.150 nan 0.000 0.443 126 V N 0.110 119.925 119.914 -0.166 0.000 2.407 126 V HA -0.274 3.846 4.120 0.001 0.000 0.248 126 V C 2.390 178.410 176.094 -0.123 0.000 1.055 126 V CA 1.986 64.203 62.300 -0.138 0.000 1.049 126 V CB -0.706 31.024 31.823 -0.154 0.000 0.662 126 V HN 0.559 nan 8.190 nan 0.000 0.455 127 I N -0.108 120.373 120.570 -0.147 0.000 2.133 127 I HA -0.239 3.932 4.170 0.001 0.000 0.238 127 I C 2.623 178.752 176.117 0.020 0.000 1.074 127 I CA 1.982 63.213 61.300 -0.115 0.000 1.342 127 I CB -0.736 37.190 38.000 -0.124 0.000 1.053 127 I HN 0.281 nan 8.210 nan 0.000 0.404 128 T N 0.493 115.086 114.554 0.066 0.000 2.680 128 T HA -0.207 4.144 4.350 0.001 0.000 0.268 128 T C 1.910 176.694 174.700 0.140 0.000 1.033 128 T CA 1.643 63.839 62.100 0.161 0.000 1.152 128 T CB -0.448 68.425 68.868 0.008 0.000 0.859 128 T HN 0.117 nan 8.240 nan 0.000 0.452 129 V N 1.287 121.220 119.914 0.033 0.000 2.515 129 V HA -0.134 3.987 4.120 0.001 0.000 0.250 129 V C 2.607 178.726 176.094 0.042 0.000 1.058 129 V CA 1.703 64.014 62.300 0.020 0.000 1.064 129 V CB -0.625 31.180 31.823 -0.029 0.000 0.675 129 V HN 0.466 nan 8.190 nan 0.000 0.461 130 S N -0.336 115.367 115.700 0.006 0.000 2.419 130 S HA -0.126 4.345 4.470 0.001 0.000 0.233 130 S C 1.703 176.322 174.600 0.033 0.000 1.016 130 S CA 1.386 59.567 58.200 -0.032 0.000 0.974 130 S CB -0.403 62.713 63.200 -0.139 0.000 0.786 130 S HN 0.533 nan 8.310 nan 0.000 0.492 131 F N 2.086 122.067 119.950 0.052 0.000 2.014 131 F HA -0.054 4.474 4.527 0.001 0.000 0.295 131 F C 2.844 178.795 175.800 0.252 0.000 1.145 131 F CA 1.243 59.327 58.000 0.139 0.000 1.178 131 F CB -1.204 37.828 39.000 0.053 0.000 0.972 131 F HN 0.294 nan 8.300 nan 0.000 0.476 132 G N -0.080 108.936 108.800 0.360 0.000 2.606 132 G HA2 -0.316 3.645 3.960 0.001 0.000 0.221 132 G HA3 -0.316 3.645 3.960 0.001 0.000 0.221 132 G C 1.671 176.692 174.900 0.202 0.000 1.152 132 G CA 1.669 46.901 45.100 0.219 0.000 0.765 132 G HN 0.298 nan 8.290 nan 0.000 0.595 133 V N 1.480 121.492 119.914 0.164 0.000 2.548 133 V HA -0.133 3.987 4.120 0.001 0.000 0.249 133 V C 3.237 179.525 176.094 0.324 0.000 1.055 133 V CA 2.391 64.799 62.300 0.179 0.000 1.065 133 V CB -0.615 31.278 31.823 0.116 0.000 0.681 133 V HN 0.691 nan 8.190 nan 0.000 0.462 134 T N -1.646 113.093 114.554 0.307 0.000 2.851 134 T HA -0.016 4.335 4.350 0.001 0.000 0.262 134 T C 2.012 176.892 174.700 0.301 0.000 1.043 134 T CA 1.206 63.545 62.100 0.398 0.000 1.140 134 T CB -0.651 68.348 68.868 0.219 0.000 0.872 134 T HN 0.433 nan 8.240 nan 0.000 0.446 135 G N -0.087 108.798 108.800 0.142 0.000 2.408 135 G HA2 -0.183 3.777 3.960 0.001 0.000 0.217 135 G HA3 -0.183 3.777 3.960 0.001 0.000 0.217 135 G C 1.344 176.298 174.900 0.090 0.000 1.150 135 G CA 0.469 45.429 45.100 -0.235 0.000 0.776 135 G HN 0.452 nan 8.290 nan 0.000 0.542 136 Y N 2.337 122.683 120.300 0.075 0.000 2.228 136 Y HA -0.227 4.324 4.550 0.001 0.000 0.285 136 Y C 2.934 178.893 175.900 0.098 0.000 1.178 136 Y CA 1.482 59.632 58.100 0.084 0.000 1.202 136 Y CB -0.093 38.423 38.460 0.094 0.000 0.974 136 Y HN 0.324 nan 8.280 nan 0.000 0.527 137 S N -1.620 114.196 115.700 0.194 0.000 2.556 137 S HA 0.078 4.549 4.470 0.001 0.000 0.216 137 S C 1.615 176.380 174.600 0.276 0.000 0.970 137 S CA 0.007 58.298 58.200 0.151 0.000 0.912 137 S CB -0.580 62.692 63.200 0.120 0.000 0.790 137 S HN 0.426 nan 8.310 nan 0.000 0.504 138 L N 0.803 122.139 121.223 0.188 0.000 2.217 138 L HA 0.135 4.476 4.340 0.001 0.000 0.211 138 L C -0.957 176.128 176.870 0.359 0.000 1.107 138 L CA 0.546 55.519 54.840 0.222 0.000 0.783 138 L CB -1.447 40.544 42.059 -0.115 0.000 0.919 138 L HN 0.248 nan 8.230 nan 0.000 0.442 139 P HA -0.214 nan 4.420 nan 0.000 0.225 139 P C 0.334 177.913 177.300 0.466 0.000 1.148 139 P CA 0.762 64.046 63.100 0.307 0.000 0.779 139 P CB -0.049 31.743 31.700 0.153 0.000 0.780 140 W N 1.075 122.461 121.300 0.144 0.000 5.950 140 W HA -0.197 4.464 4.660 0.001 0.000 0.383 140 W C -0.661 175.927 176.519 0.115 0.000 1.418 140 W CA 0.720 58.139 57.345 0.124 0.000 0.994 140 W CB -1.299 28.229 29.460 0.113 0.000 2.552 140 W HN 0.170 nan 8.180 nan 0.000 1.551 141 D N -0.319 120.178 120.400 0.161 0.000 2.478 141 D HA 0.115 4.756 4.640 0.001 0.000 0.269 141 D C 1.101 177.352 176.300 -0.082 0.000 1.232 141 D CA 0.226 54.263 54.000 0.062 0.000 1.059 141 D CB -0.065 40.842 40.800 0.177 0.000 1.104 141 D HN 0.026 nan 8.370 nan 0.000 0.566 142 Q N -0.533 119.246 119.800 -0.034 0.000 1.993 142 Q HA -0.102 4.238 4.340 0.001 0.000 0.202 142 Q C 1.911 178.006 176.000 0.158 0.000 0.984 142 Q CA 1.674 57.517 55.803 0.067 0.000 0.837 142 Q CB -0.848 27.918 28.738 0.047 0.000 0.902 142 Q HN 0.435 nan 8.270 nan 0.000 0.423 143 V N 0.065 120.017 119.914 0.063 0.000 2.250 143 V HA -0.325 3.796 4.120 0.001 0.000 0.250 143 V C 2.104 178.207 176.094 0.015 0.000 1.060 143 V CA 2.225 64.553 62.300 0.048 0.000 1.030 143 V CB -1.349 30.443 31.823 -0.051 0.000 0.643 143 V HN 0.648 nan 8.190 nan 0.000 0.445 144 G N -2.189 106.533 108.800 -0.131 0.000 2.404 144 G HA2 -0.311 3.649 3.960 0.001 0.000 0.214 144 G HA3 -0.311 3.649 3.960 0.001 0.000 0.214 144 G C 1.537 176.351 174.900 -0.144 0.000 1.189 144 G CA 0.980 45.967 45.100 -0.188 0.000 0.789 144 G HN 0.547 nan 8.290 nan 0.000 0.533 145 Y N 0.365 120.392 120.300 -0.456 0.000 2.102 145 Y HA -0.261 4.289 4.550 0.001 0.000 0.280 145 Y C 2.532 178.077 175.900 -0.591 0.000 1.178 145 Y CA 2.031 59.659 58.100 -0.787 0.000 1.146 145 Y CB -0.277 37.521 38.460 -1.103 0.000 0.968 145 Y HN 0.307 nan 8.280 nan 0.000 0.504 146 W N -0.246 121.059 121.300 0.009 0.000 2.379 146 W HA -0.107 4.554 4.660 0.001 0.000 0.307 146 W C 2.768 179.243 176.519 -0.073 0.000 1.200 146 W CA 1.915 59.253 57.345 -0.013 0.000 1.297 146 W CB -0.963 28.527 29.460 0.049 0.000 1.140 146 W HN 0.127 nan 8.180 nan 0.000 0.507 147 A N 0.066 122.983 122.820 0.163 0.000 1.958 147 A HA -0.231 4.090 4.320 0.001 0.000 0.221 147 A C 1.953 179.558 177.584 0.034 0.000 1.178 147 A CA 2.455 54.579 52.037 0.145 0.000 0.642 147 A CB -1.116 18.057 19.000 0.289 0.000 0.816 147 A HN 0.147 nan 8.150 nan 0.000 0.453 148 V N -0.391 119.452 119.914 -0.118 0.000 2.379 148 V HA -0.166 3.954 4.120 0.001 0.000 0.245 148 V C 2.341 178.291 176.094 -0.240 0.000 1.044 148 V CA 2.084 64.269 62.300 -0.191 0.000 1.036 148 V CB -0.604 30.974 31.823 -0.409 0.000 0.664 148 V HN 0.631 nan 8.190 nan 0.000 0.453 149 K N -0.534 119.621 120.400 -0.408 0.000 2.519 149 K HA -0.036 4.285 4.320 0.001 0.000 0.196 149 K C 1.580 178.105 176.600 -0.124 0.000 1.041 149 K CA 0.943 56.990 56.287 -0.401 0.000 0.954 149 K CB -0.029 32.065 32.500 -0.678 0.000 0.774 149 K HN 0.478 nan 8.250 nan 0.000 0.480 150 I N -1.427 119.122 120.570 -0.035 0.000 3.341 150 I HA -0.147 4.024 4.170 0.001 0.000 0.243 150 I C 1.967 178.100 176.117 0.027 0.000 1.094 150 I CA 0.350 61.669 61.300 0.032 0.000 1.507 150 I CB -0.267 37.780 38.000 0.078 0.000 1.441 150 I HN -0.042 nan 8.210 nan 0.000 0.465 151 V N 0.524 120.462 119.914 0.040 0.000 2.277 151 V HA -0.357 3.763 4.120 0.001 0.000 0.255 151 V C 2.471 178.594 176.094 0.049 0.000 1.074 151 V CA 2.730 65.060 62.300 0.050 0.000 1.058 151 V CB -1.617 30.251 31.823 0.076 0.000 0.656 151 V HN 0.630 nan 8.190 nan 0.000 0.449 152 S N 0.903 116.628 115.700 0.042 0.000 2.440 152 S HA 0.009 4.480 4.470 0.001 0.000 0.238 152 S C 1.982 176.600 174.600 0.029 0.000 1.010 152 S CA 1.407 59.637 58.200 0.050 0.000 0.972 152 S CB -1.062 62.153 63.200 0.024 0.000 0.774 152 S HN 1.084 nan 8.310 nan 0.000 0.501 153 G N 0.732 109.542 108.800 0.017 0.000 2.551 153 G HA2 0.072 4.032 3.960 0.001 0.000 0.216 153 G HA3 0.072 4.032 3.960 0.001 0.000 0.216 153 G C 1.304 176.218 174.900 0.022 0.000 1.137 153 G CA 0.487 45.597 45.100 0.018 0.000 0.798 153 G HN 0.434 nan 8.290 nan 0.000 0.536 154 V N 2.067 121.996 119.914 0.025 0.000 2.250 154 V HA -0.165 3.955 4.120 0.001 0.000 0.250 154 V C 0.543 176.648 176.094 0.019 0.000 1.060 154 V CA 2.411 64.725 62.300 0.022 0.000 1.030 154 V CB -1.134 30.702 31.823 0.023 0.000 0.643 154 V HN 0.268 nan 8.190 nan 0.000 0.445 155 P HA -0.199 nan 4.420 nan 0.000 0.218 155 P C 1.456 178.766 177.300 0.016 0.000 1.146 155 P CA 1.402 64.512 63.100 0.017 0.000 0.820 155 P CB -0.095 31.617 31.700 0.020 0.000 0.778 156 E N -0.875 119.335 120.200 0.017 0.000 2.265 156 E HA -0.127 4.223 4.350 0.001 0.000 0.196 156 E C 2.012 178.621 176.600 0.014 0.000 0.996 156 E CA 0.825 57.235 56.400 0.016 0.000 0.832 156 E CB -0.376 29.334 29.700 0.017 0.000 0.756 156 E HN 0.237 nan 8.360 nan 0.000 0.491 157 A N 1.407 124.236 122.820 0.014 0.000 1.933 157 A HA -0.116 4.205 4.320 0.001 0.000 0.218 157 A C 1.297 178.888 177.584 0.011 0.000 1.175 157 A CA 0.504 52.549 52.037 0.013 0.000 0.628 157 A CB -0.492 18.516 19.000 0.012 0.000 0.814 157 A HN 0.119 nan 8.150 nan 0.000 0.444 158 I N 0.719 121.296 120.570 0.011 0.000 2.752 158 I HA -0.035 4.135 4.170 0.001 0.000 0.289 158 I C -1.302 174.821 176.117 0.010 0.000 1.197 158 I CA -1.107 60.199 61.300 0.010 0.000 1.432 158 I CB 0.635 38.640 38.000 0.009 0.000 1.359 158 I HN 0.128 nan 8.210 nan 0.000 0.571 159 P HA -0.171 nan 4.420 nan 0.000 0.210 159 P C 1.459 178.765 177.300 0.009 0.000 1.185 159 P CA 1.189 64.295 63.100 0.009 0.000 0.924 159 P CB 0.213 31.918 31.700 0.009 0.000 0.786 160 V N -1.579 118.341 119.914 0.009 0.000 2.949 160 V HA -0.022 4.098 4.120 0.001 0.000 0.245 160 V C 1.786 177.886 176.094 0.009 0.000 1.086 160 V CA 1.378 63.683 62.300 0.009 0.000 1.097 160 V CB -0.078 31.750 31.823 0.008 0.000 0.762 160 V HN -0.013 nan 8.190 nan 0.000 0.470 161 V N -2.468 117.451 119.914 0.010 0.000 3.159 161 V HA 0.553 4.674 4.120 0.001 0.000 0.333 161 V C 1.665 177.765 176.094 0.011 0.000 1.424 161 V CA 0.682 62.988 62.300 0.010 0.000 1.125 161 V CB -0.164 31.664 31.823 0.009 0.000 1.075 161 V HN 0.232 nan 8.190 nan 0.000 0.482 162 G N 0.921 109.728 108.800 0.011 0.000 2.403 162 G HA2 -0.098 3.862 3.960 0.001 0.000 0.216 162 G HA3 -0.098 3.862 3.960 0.001 0.000 0.216 162 G C 1.262 176.171 174.900 0.015 0.000 1.154 162 G CA 1.462 46.569 45.100 0.012 0.000 0.784 162 G HN 0.392 nan 8.290 nan 0.000 0.538 163 V N 0.590 120.512 119.914 0.014 0.000 2.407 163 V HA -0.001 4.120 4.120 0.001 0.000 0.245 163 V C 2.642 178.746 176.094 0.017 0.000 1.041 163 V CA 1.107 63.416 62.300 0.016 0.000 1.040 163 V CB -0.245 31.586 31.823 0.015 0.000 0.671 163 V HN 0.365 nan 8.190 nan 0.000 0.455 164 L N -0.374 120.858 121.223 0.015 0.000 1.971 164 L HA -0.257 4.083 4.340 0.001 0.000 0.215 164 L C 2.396 179.276 176.870 0.018 0.000 1.072 164 L CA 2.150 56.999 54.840 0.016 0.000 0.758 164 L CB -0.298 41.769 42.059 0.013 0.000 0.889 164 L HN 0.258 nan 8.230 nan 0.000 0.433 165 I N -0.743 119.836 120.570 0.016 0.000 2.087 165 I HA -0.414 3.756 4.170 0.001 0.000 0.240 165 I C 2.628 178.759 176.117 0.024 0.000 1.054 165 I CA 1.775 63.085 61.300 0.017 0.000 1.311 165 I CB -0.510 37.498 38.000 0.013 0.000 1.024 165 I HN 0.298 nan 8.210 nan 0.000 0.402 166 S N 0.511 116.226 115.700 0.026 0.000 2.369 166 S HA -0.277 4.193 4.470 0.001 0.000 0.225 166 S C 1.607 176.231 174.600 0.040 0.000 1.043 166 S CA 2.049 60.270 58.200 0.034 0.000 1.074 166 S CB -0.531 62.685 63.200 0.028 0.000 0.962 166 S HN 0.439 nan 8.310 nan 0.000 0.433 167 D N 1.236 121.655 120.400 0.032 0.000 2.133 167 D HA -0.120 4.520 4.640 0.001 0.000 0.192 167 D C 1.869 178.193 176.300 0.041 0.000 1.001 167 D CA 0.954 54.974 54.000 0.034 0.000 0.844 167 D CB -0.497 40.318 40.800 0.025 0.000 0.944 167 D HN 0.303 nan 8.370 nan 0.000 0.447 168 L N -0.256 120.989 121.223 0.036 0.000 2.046 168 L HA -0.159 4.181 4.340 0.001 0.000 0.208 168 L C 2.344 179.246 176.870 0.053 0.000 1.077 168 L CA 0.748 55.611 54.840 0.037 0.000 0.747 168 L CB -0.331 41.743 42.059 0.025 0.000 0.896 168 L HN 0.077 nan 8.230 nan 0.000 0.432 169 L N -0.453 120.808 121.223 0.063 0.000 2.291 169 L HA -0.106 4.234 4.340 0.001 0.000 0.214 169 L C 2.354 179.342 176.870 0.197 0.000 1.120 169 L CA 0.928 55.826 54.840 0.096 0.000 0.799 169 L CB -0.307 41.804 42.059 0.087 0.000 0.925 169 L HN 0.344 nan 8.230 nan 0.000 0.446 170 R N -0.734 119.851 120.500 0.142 0.000 2.476 170 R HA 0.332 4.673 4.340 0.001 0.000 0.276 170 R C 1.140 177.497 176.300 0.095 0.000 0.941 170 R CA 0.492 56.675 56.100 0.138 0.000 1.088 170 R CB 0.266 30.612 30.300 0.078 0.000 1.216 170 R HN 0.014 nan 8.270 nan 0.000 0.533 171 G N -0.022 108.828 108.800 0.082 0.000 2.179 171 G HA2 -0.093 3.868 3.960 0.001 0.000 0.257 171 G HA3 -0.093 3.868 3.960 0.001 0.000 0.257 171 G C 0.341 175.266 174.900 0.042 0.000 1.010 171 G CA 0.260 45.395 45.100 0.059 0.000 0.736 171 G HN 1.006 nan 8.290 nan 0.000 0.513 172 G N -2.380 106.444 108.800 0.039 0.000 2.352 172 G HA2 0.526 4.486 3.960 0.001 0.000 0.283 172 G HA3 0.526 4.486 3.960 0.001 0.000 0.283 172 G C 0.760 175.675 174.900 0.024 0.000 1.308 172 G CA 0.491 45.608 45.100 0.028 0.000 0.892 172 G HN 1.003 nan 8.290 nan 0.000 0.504 173 S N -0.468 115.244 115.700 0.019 0.000 2.355 173 S HA 0.138 4.609 4.470 0.001 0.000 0.222 173 S C 1.572 176.178 174.600 0.010 0.000 1.031 173 S CA 1.725 59.934 58.200 0.016 0.000 0.993 173 S CB -0.398 62.811 63.200 0.015 0.000 0.859 173 S HN 1.633 nan 8.310 nan 0.000 0.453 174 S N 0.444 116.149 115.700 0.009 0.000 2.704 174 S HA 0.660 5.131 4.470 0.001 0.000 0.305 174 S C -0.156 174.435 174.600 -0.014 0.000 1.107 174 S CA -0.973 57.223 58.200 -0.008 0.000 0.993 174 S CB 1.142 64.343 63.200 0.003 0.000 1.110 174 S HN 0.015 nan 8.310 nan 0.000 0.534 175 V N 1.353 121.225 119.914 -0.069 0.000 2.999 175 V HA 0.589 4.709 4.120 0.001 0.000 0.307 175 V C 1.131 177.264 176.094 0.064 0.000 1.084 175 V CA 1.449 63.700 62.300 -0.081 0.000 1.155 175 V CB 0.410 32.025 31.823 -0.346 0.000 0.975 175 V HN 1.388 nan 8.190 nan 0.000 0.490 176 G N 2.429 111.342 108.800 0.188 0.000 2.317 176 G HA2 0.301 4.261 3.960 0.001 0.000 0.293 176 G HA3 0.301 4.261 3.960 0.001 0.000 0.293 176 G C -0.213 174.736 174.900 0.083 0.000 1.287 176 G CA 0.273 45.498 45.100 0.209 0.000 0.850 176 G HN 0.479 nan 8.290 nan 0.000 0.515 177 Q N 0.059 119.845 119.800 -0.025 0.000 2.029 177 Q HA -0.116 4.225 4.340 0.001 0.000 0.209 177 Q C 2.866 178.810 176.000 -0.093 0.000 0.999 177 Q CA 4.094 59.808 55.803 -0.147 0.000 0.857 177 Q CB -1.003 27.669 28.738 -0.109 0.000 0.926 177 Q HN 1.403 nan 8.270 nan 0.000 0.415 178 A N -0.767 122.039 122.820 -0.023 0.000 1.971 178 A HA -0.301 4.020 4.320 0.001 0.000 0.222 178 A C 2.302 179.916 177.584 0.050 0.000 1.182 178 A CA 2.510 54.555 52.037 0.014 0.000 0.649 178 A CB -1.301 17.716 19.000 0.029 0.000 0.818 178 A HN 0.603 nan 8.150 nan 0.000 0.458 179 T N -0.261 114.322 114.554 0.049 0.000 2.737 179 T HA -0.123 4.227 4.350 0.001 0.000 0.265 179 T C 1.831 176.591 174.700 0.100 0.000 1.038 179 T CA 1.415 63.570 62.100 0.092 0.000 1.144 179 T CB -0.406 68.483 68.868 0.035 0.000 0.866 179 T HN 0.322 nan 8.240 nan 0.000 0.434 180 L N 1.294 122.475 121.223 -0.070 0.000 2.042 180 L HA -0.095 4.246 4.340 0.001 0.000 0.210 180 L C 2.492 179.420 176.870 0.097 0.000 1.076 180 L CA 1.894 56.673 54.840 -0.101 0.000 0.749 180 L CB -1.443 40.262 42.059 -0.590 0.000 0.893 180 L HN 0.200 nan 8.230 nan 0.000 0.432 181 T N -0.339 114.242 114.554 0.045 0.000 2.635 181 T HA -0.255 4.095 4.350 0.001 0.000 0.267 181 T C 2.029 176.853 174.700 0.208 0.000 1.040 181 T CA 2.034 64.205 62.100 0.119 0.000 1.156 181 T CB -0.221 68.678 68.868 0.052 0.000 0.863 181 T HN 0.348 nan 8.240 nan 0.000 0.430 182 R N -0.561 120.062 120.500 0.205 0.000 2.096 182 R HA -0.051 4.290 4.340 0.001 0.000 0.235 182 R C 2.335 178.790 176.300 0.258 0.000 1.127 182 R CA 1.292 57.517 56.100 0.208 0.000 0.968 182 R CB -0.333 30.084 30.300 0.196 0.000 0.861 182 R HN 0.419 nan 8.270 nan 0.000 0.440 183 Y N -1.194 119.192 120.300 0.142 0.000 2.352 183 Y HA -0.209 4.341 4.550 0.001 0.000 0.292 183 Y C 1.988 178.019 175.900 0.218 0.000 1.136 183 Y CA 0.824 59.023 58.100 0.165 0.000 1.227 183 Y CB -0.373 38.196 38.460 0.181 0.000 0.991 183 Y HN 0.104 nan 8.280 nan 0.000 0.545 184 Y N -0.421 120.039 120.300 0.267 0.000 2.184 184 Y HA -0.201 4.350 4.550 0.001 0.000 0.290 184 Y C 2.812 178.842 175.900 0.217 0.000 1.129 184 Y CA 1.477 59.714 58.100 0.229 0.000 1.144 184 Y CB -0.750 37.838 38.460 0.212 0.000 0.995 184 Y HN 0.056 nan 8.280 nan 0.000 0.513 185 S N -0.033 115.757 115.700 0.149 0.000 2.359 185 S HA -0.239 4.231 4.470 0.001 0.000 0.224 185 S C 2.313 176.970 174.600 0.095 0.000 1.035 185 S CA 1.475 59.723 58.200 0.080 0.000 1.018 185 S CB -0.912 62.342 63.200 0.090 0.000 0.876 185 S HN 0.621 nan 8.310 nan 0.000 0.448 186 A N 0.598 123.457 122.820 0.065 0.000 1.859 186 A HA -0.228 4.092 4.320 0.001 0.000 0.217 186 A C 2.041 179.603 177.584 -0.038 0.000 1.198 186 A CA 2.406 54.438 52.037 -0.009 0.000 0.629 186 A CB -1.538 17.398 19.000 -0.107 0.000 0.830 186 A HN 0.847 nan 8.150 nan 0.000 0.446 187 H N -0.534 118.488 119.070 -0.080 0.000 2.428 187 H HA -0.045 4.512 4.556 0.001 0.000 0.296 187 H C 2.076 177.411 175.328 0.012 0.000 1.062 187 H CA 2.238 58.263 56.048 -0.037 0.000 1.350 187 H CB 0.100 29.918 29.762 0.095 0.000 1.403 187 H HN 0.569 nan 8.280 nan 0.000 0.533 188 T N -3.608 110.917 114.554 -0.048 0.000 3.001 188 T HA 0.059 4.410 4.350 0.001 0.000 0.251 188 T C 1.256 175.996 174.700 0.067 0.000 1.040 188 T CA 0.111 62.165 62.100 -0.076 0.000 0.985 188 T CB -0.038 68.637 68.868 -0.321 0.000 1.011 188 T HN 0.307 nan 8.240 nan 0.000 0.509 189 F N 0.996 120.926 119.950 -0.034 0.000 2.362 189 F HA 0.370 4.897 4.527 0.001 0.000 0.264 189 F C 1.891 177.820 175.800 0.214 0.000 0.905 189 F CA -0.088 57.989 58.000 0.127 0.000 1.142 189 F CB -0.047 39.035 39.000 0.136 0.000 1.250 189 F HN -0.133 nan 8.300 nan 0.000 0.771 190 V N 2.285 122.369 119.914 0.283 0.000 2.231 190 V HA -0.352 3.769 4.120 0.001 0.000 0.248 190 V C 2.307 178.375 176.094 -0.043 0.000 1.054 190 V CA 2.584 64.947 62.300 0.105 0.000 1.015 190 V CB -1.006 30.877 31.823 0.099 0.000 0.638 190 V HN 0.415 nan 8.190 nan 0.000 0.444 191 L N -0.459 120.640 121.223 -0.206 0.000 2.056 191 L HA -0.073 4.268 4.340 0.001 0.000 0.207 191 L C -0.008 176.789 176.870 -0.122 0.000 1.078 191 L CA 1.424 56.001 54.840 -0.437 0.000 0.749 191 L CB -1.847 39.429 42.059 -1.305 0.000 0.901 191 L HN 0.366 nan 8.230 nan 0.000 0.433 192 P HA -0.167 nan 4.420 nan 0.000 0.218 192 P C 1.025 178.252 177.300 -0.120 0.000 1.149 192 P CA 1.357 64.583 63.100 0.210 0.000 0.817 192 P CB -0.037 31.709 31.700 0.078 0.000 0.785 193 W N -0.450 120.805 121.300 -0.075 0.000 2.380 193 W HA -0.051 4.609 4.660 0.001 0.000 0.317 193 W C 2.326 178.811 176.519 -0.057 0.000 1.196 193 W CA 0.507 57.775 57.345 -0.128 0.000 1.307 193 W CB -1.265 28.011 29.460 -0.306 0.000 1.157 193 W HN -0.183 nan 8.180 nan 0.000 0.483 194 L N -0.035 121.287 121.223 0.165 0.000 2.013 194 L HA -0.288 4.052 4.340 0.001 0.000 0.212 194 L C 2.358 179.345 176.870 0.194 0.000 1.073 194 L CA 1.437 56.390 54.840 0.189 0.000 0.753 194 L CB -0.984 41.156 42.059 0.135 0.000 0.890 194 L HN 0.066 nan 8.230 nan 0.000 0.432 195 I N -0.548 120.073 120.570 0.086 0.000 2.614 195 I HA -0.259 3.912 4.170 0.001 0.000 0.258 195 I C 2.483 178.529 176.117 -0.118 0.000 1.189 195 I CA 1.009 62.301 61.300 -0.014 0.000 1.462 195 I CB 0.029 38.001 38.000 -0.047 0.000 1.092 195 I HN 0.239 nan 8.210 nan 0.000 0.442 196 A N -0.286 122.492 122.820 -0.069 0.000 1.930 196 A HA -0.073 4.248 4.320 0.001 0.000 0.215 196 A C 2.250 179.785 177.584 -0.081 0.000 1.176 196 A CA 1.023 52.999 52.037 -0.102 0.000 0.632 196 A CB -0.681 18.263 19.000 -0.094 0.000 0.819 196 A HN 0.264 nan 8.150 nan 0.000 0.445 197 V N -0.928 118.959 119.914 -0.045 0.000 2.261 197 V HA -0.256 3.865 4.120 0.001 0.000 0.246 197 V C 2.291 178.208 176.094 -0.295 0.000 1.047 197 V CA 2.213 64.408 62.300 -0.174 0.000 1.015 197 V CB -0.971 30.691 31.823 -0.268 0.000 0.642 197 V HN 0.594 nan 8.190 nan 0.000 0.446 198 F N -1.174 118.706 119.950 -0.117 0.000 2.325 198 F HA -0.062 4.465 4.527 0.001 0.000 0.299 198 F C 2.339 177.981 175.800 -0.262 0.000 1.090 198 F CA 1.183 59.093 58.000 -0.149 0.000 1.392 198 F CB -0.473 38.443 39.000 -0.139 0.000 1.053 198 F HN 0.071 nan 8.300 nan 0.000 0.521 199 M N -0.648 118.806 119.600 -0.244 0.000 2.200 199 M HA -0.154 4.327 4.480 0.001 0.000 0.265 199 M C 2.357 178.255 176.300 -0.669 0.000 1.066 199 M CA 1.016 55.934 55.300 -0.637 0.000 1.127 199 M CB -0.300 31.888 32.600 -0.686 0.000 1.379 199 M HN 0.198 nan 8.290 nan 0.000 0.420 200 L N 0.913 121.956 121.223 -0.300 0.000 2.012 200 L HA -0.224 4.116 4.340 0.001 0.000 0.210 200 L C 2.120 178.936 176.870 -0.090 0.000 1.073 200 L CA 1.930 56.692 54.840 -0.129 0.000 0.748 200 L CB -0.634 41.382 42.059 -0.071 0.000 0.891 200 L HN 0.352 nan 8.230 nan 0.000 0.431 201 L N -0.979 120.178 121.223 -0.109 0.000 1.970 201 L HA -0.310 4.030 4.340 0.001 0.000 0.212 201 L C 2.581 179.466 176.870 0.026 0.000 1.071 201 L CA 1.742 56.559 54.840 -0.037 0.000 0.751 201 L CB -1.084 40.947 42.059 -0.046 0.000 0.889 201 L HN 0.346 nan 8.230 nan 0.000 0.432 202 H N -0.222 118.780 119.070 -0.114 0.000 2.292 202 H HA -0.249 4.308 4.556 0.001 0.000 0.292 202 H C 2.015 177.377 175.328 0.056 0.000 1.100 202 H CA 2.490 58.495 56.048 -0.073 0.000 1.238 202 H CB -0.095 29.534 29.762 -0.222 0.000 1.355 202 H HN 0.140 nan 8.280 nan 0.000 0.484 203 F N -0.335 119.702 119.950 0.144 0.000 2.186 203 F HA -0.104 4.424 4.527 0.001 0.000 0.299 203 F C 2.507 178.327 175.800 0.032 0.000 1.090 203 F CA 0.699 58.742 58.000 0.071 0.000 1.307 203 F CB -1.037 37.993 39.000 0.051 0.000 1.019 203 F HN 0.177 nan 8.300 nan 0.000 0.489 204 L N -0.815 120.519 121.223 0.186 0.000 1.988 204 L HA -0.251 4.090 4.340 0.001 0.000 0.207 204 L C 2.548 179.466 176.870 0.080 0.000 1.071 204 L CA 1.365 56.271 54.840 0.110 0.000 0.744 204 L CB -0.599 41.499 42.059 0.065 0.000 0.893 204 L HN 0.110 nan 8.230 nan 0.000 0.433 205 M N -0.386 119.251 119.600 0.062 0.000 2.089 205 M HA -0.322 4.158 4.480 0.001 0.000 0.257 205 M C 2.267 178.598 176.300 0.051 0.000 1.071 205 M CA 2.008 57.336 55.300 0.046 0.000 1.096 205 M CB -0.611 32.007 32.600 0.030 0.000 1.330 205 M HN 0.229 nan 8.290 nan 0.000 0.403 206 I N -0.765 119.842 120.570 0.062 0.000 2.208 206 I HA -0.311 3.860 4.170 0.001 0.000 0.245 206 I C 2.629 178.791 176.117 0.075 0.000 1.097 206 I CA 1.399 62.744 61.300 0.074 0.000 1.363 206 I CB -0.549 37.522 38.000 0.118 0.000 1.051 206 I HN 0.332 nan 8.210 nan 0.000 0.413 207 R N 1.056 121.604 120.500 0.080 0.000 2.148 207 R HA -0.179 4.161 4.340 0.001 0.000 0.223 207 R C 2.215 178.544 176.300 0.047 0.000 1.088 207 R CA 1.096 57.230 56.100 0.057 0.000 0.985 207 R CB 0.048 30.381 30.300 0.055 0.000 0.880 207 R HN 0.028 nan 8.270 nan 0.000 0.451 208 K N 0.398 120.827 120.400 0.049 0.000 2.167 208 K HA -0.043 4.277 4.320 0.001 0.000 0.203 208 K C 1.199 177.823 176.600 0.039 0.000 1.052 208 K CA 1.465 57.776 56.287 0.040 0.000 0.956 208 K CB 0.384 32.907 32.500 0.037 0.000 0.735 208 K HN 0.238 nan 8.250 nan 0.000 0.451 209 Q N -0.584 119.242 119.800 0.044 0.000 2.247 209 Q HA 0.259 4.600 4.340 0.001 0.000 0.211 209 Q C 0.234 176.265 176.000 0.051 0.000 0.861 209 Q CA 0.100 55.929 55.803 0.044 0.000 0.949 209 Q CB 0.931 29.696 28.738 0.044 0.000 1.115 209 Q HN 0.364 nan 8.270 nan 0.000 0.507 210 G N 1.983 110.816 108.800 0.055 0.000 2.894 210 G HA2 -0.272 3.688 3.960 0.001 0.000 0.247 210 G HA3 -0.272 3.688 3.960 0.001 0.000 0.247 210 G C -0.295 174.650 174.900 0.075 0.000 1.442 210 G CA -0.581 44.554 45.100 0.060 0.000 0.897 210 G HN 0.183 nan 8.290 nan 0.000 0.550 211 I N 0.981 121.596 120.570 0.075 0.000 3.112 211 I HA 0.384 4.555 4.170 0.001 0.000 0.284 211 I C 1.822 178.020 176.117 0.134 0.000 1.227 211 I CA 0.330 61.690 61.300 0.100 0.000 1.369 211 I CB 0.953 38.968 38.000 0.024 0.000 1.376 211 I HN 1.309 nan 8.210 nan 0.000 0.608 212 S N 4.392 120.204 115.700 0.185 0.000 2.633 212 S HA 0.524 4.995 4.470 0.001 0.000 0.257 212 S C 0.300 175.068 174.600 0.280 0.000 1.265 212 S CA -0.146 58.167 58.200 0.188 0.000 0.980 212 S CB 0.411 63.727 63.200 0.194 0.000 1.017 212 S HN 0.902 nan 8.310 nan 0.000 0.577 213 G N -0.005 108.895 108.800 0.167 0.000 2.522 213 G HA2 0.606 4.566 3.960 0.001 0.000 0.304 213 G HA3 0.606 4.566 3.960 0.001 0.000 0.304 213 G C -2.775 172.036 174.900 -0.148 0.000 1.210 213 G CA -1.778 43.321 45.100 -0.001 0.000 0.960 213 G HN 0.679 nan 8.290 nan 0.000 0.497 214 P HA 0.387 nan 4.420 nan 0.000 0.281 214 P C -0.294 176.936 177.300 -0.117 0.000 1.249 214 P CA -0.366 62.389 63.100 -0.576 0.000 0.810 214 P CB 1.593 32.898 31.700 -0.659 0.000 1.008 215 L N 0.000 121.239 121.223 0.027 0.000 2.949 215 L HA 0.000 4.341 4.340 0.001 0.000 0.249 215 L CA 0.000 54.857 54.840 0.028 0.000 0.813 215 L CB 0.000 42.099 42.059 0.066 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502