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 1yvo_1_B DATA FIRST_RESID 2 DATA SEQUENCE SASIRDAGVA DLPGILAIYN DAVGNTTAIW NETPVDLANR QAWFDTRARQ DATA SEQUENCE GYPILVASDA AGEVLGYASY GDWRPFEGFR GTVEHSVYVR DDQRGKGLGV DATA SEQUENCE QLLQALIERA RAQGLHVXVA AIESGNAASI GLHRRLGFEI SGQXPQVGQK DATA SEQUENCE FGRWLDLTFX QLNLDPTRSA P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.022 0.000 1.055 2 S CA 0.000 58.211 58.200 0.019 0.000 1.107 2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 A N 2.622 125.458 122.820 0.026 0.000 2.531 3 A HA 0.558 4.878 4.320 0.000 0.000 0.236 3 A C 0.444 178.048 177.584 0.033 0.000 1.062 3 A CA 0.730 52.786 52.037 0.032 0.000 0.760 3 A CB -0.084 18.939 19.000 0.038 0.000 0.995 3 A HN 1.229 nan 8.150 nan 0.000 0.501 4 S N 2.227 117.949 115.700 0.037 0.000 2.565 4 S HA 0.687 5.157 4.470 0.000 0.000 0.290 4 S C -0.294 174.333 174.600 0.046 0.000 1.150 4 S CA -0.807 57.415 58.200 0.037 0.000 1.058 4 S CB 0.946 64.166 63.200 0.034 0.000 1.032 4 S HN 0.466 nan 8.310 nan 0.000 0.510 5 I N 3.406 124.002 120.570 0.044 0.000 2.331 5 I HA 0.507 4.677 4.170 0.000 0.000 0.292 5 I C 0.529 176.677 176.117 0.052 0.000 0.998 5 I CA -0.333 60.999 61.300 0.053 0.000 1.267 5 I CB 0.549 38.578 38.000 0.048 0.000 1.386 5 I HN 0.950 nan 8.210 nan 0.000 0.476 6 R N 2.698 123.235 120.500 0.062 0.000 2.781 6 R HA 0.589 4.930 4.340 0.000 0.000 0.269 6 R C -1.366 174.973 176.300 0.066 0.000 1.025 6 R CA -0.996 55.137 56.100 0.056 0.000 0.914 6 R CB 1.020 31.352 30.300 0.052 0.000 1.236 6 R HN 0.283 nan 8.270 nan 0.000 0.465 7 D N 0.807 121.239 120.400 0.054 0.000 2.414 7 D HA 0.291 4.931 4.640 0.000 0.000 0.242 7 D C -0.070 176.282 176.300 0.087 0.000 1.129 7 D CA 0.516 54.548 54.000 0.054 0.000 0.885 7 D CB 1.039 41.856 40.800 0.029 0.000 1.198 7 D HN 0.658 nan 8.370 nan 0.000 0.437 8 A N 1.885 124.776 122.820 0.118 0.000 2.407 8 A HA 0.563 4.884 4.320 0.000 0.000 0.248 8 A C 0.664 178.407 177.584 0.264 0.000 1.082 8 A CA 0.009 52.160 52.037 0.190 0.000 0.785 8 A CB 0.502 19.654 19.000 0.253 0.000 1.020 8 A HN 0.571 nan 8.150 nan 0.000 0.489 9 G N -0.618 108.295 108.800 0.190 0.000 2.644 9 G HA2 0.449 4.409 3.960 0.000 0.000 0.307 9 G HA3 0.449 4.409 3.960 0.000 0.000 0.307 9 G C 0.738 175.551 174.900 -0.145 0.000 1.250 9 G CA -0.033 45.141 45.100 0.124 0.000 0.996 9 G HN 0.659 nan 8.290 nan 0.000 0.489 10 V N 0.920 120.601 119.914 -0.389 0.000 2.380 10 V HA -0.250 3.870 4.120 0.000 0.000 0.251 10 V C 3.193 179.132 176.094 -0.259 0.000 1.063 10 V CA 2.739 64.725 62.300 -0.524 0.000 1.055 10 V CB -0.842 30.751 31.823 -0.384 0.000 0.657 10 V HN 0.828 nan 8.190 nan 0.000 0.455 11 A N -0.807 121.928 122.820 -0.142 0.000 2.172 11 A HA -0.174 4.146 4.320 0.000 0.000 0.216 11 A C 1.806 179.360 177.584 -0.050 0.000 1.154 11 A CA 1.506 53.496 52.037 -0.078 0.000 0.701 11 A CB -0.377 18.597 19.000 -0.044 0.000 0.789 11 A HN 0.589 nan 8.150 nan 0.000 0.465 12 D N -0.365 120.009 120.400 -0.043 0.000 2.349 12 D HA 0.069 4.709 4.640 0.000 0.000 0.215 12 D C 1.692 177.979 176.300 -0.022 0.000 1.016 12 D CA 0.199 54.197 54.000 -0.003 0.000 0.870 12 D CB 0.070 40.900 40.800 0.050 0.000 0.917 12 D HN 0.445 nan 8.370 nan 0.000 0.524 13 L N 0.973 122.157 121.223 -0.066 0.000 2.083 13 L HA -0.108 4.232 4.340 0.000 0.000 0.209 13 L C -0.471 176.364 176.870 -0.058 0.000 1.083 13 L CA 1.272 56.074 54.840 -0.064 0.000 0.752 13 L CB -1.399 40.595 42.059 -0.109 0.000 0.899 13 L HN 0.006 nan 8.230 nan 0.000 0.433 14 P HA -0.131 nan 4.420 nan 0.000 0.217 14 P C 1.567 178.856 177.300 -0.018 0.000 1.150 14 P CA 1.656 64.737 63.100 -0.032 0.000 0.832 14 P CB -0.146 31.540 31.700 -0.025 0.000 0.787 15 G N -0.460 108.336 108.800 -0.008 0.000 2.394 15 G HA2 -0.190 3.771 3.960 0.000 0.000 0.215 15 G HA3 -0.190 3.771 3.960 0.000 0.000 0.215 15 G C 1.540 176.450 174.900 0.015 0.000 1.165 15 G CA 0.356 45.467 45.100 0.018 0.000 0.784 15 G HN 0.215 nan 8.290 nan 0.000 0.535 16 I N 0.093 120.631 120.570 -0.053 0.000 2.163 16 I HA -0.164 4.006 4.170 0.000 0.000 0.243 16 I C 2.595 178.627 176.117 -0.142 0.000 1.085 16 I CA 0.717 61.887 61.300 -0.216 0.000 1.347 16 I CB -0.202 37.553 38.000 -0.408 0.000 1.044 16 I HN 0.176 nan 8.210 nan 0.000 0.408 17 L N 1.143 122.305 121.223 -0.102 0.000 2.012 17 L HA -0.201 4.139 4.340 0.000 0.000 0.210 17 L C 2.565 179.456 176.870 0.035 0.000 1.073 17 L CA 2.223 57.033 54.840 -0.051 0.000 0.748 17 L CB -0.758 41.270 42.059 -0.053 0.000 0.891 17 L HN 0.208 nan 8.230 nan 0.000 0.431 18 A N -0.360 122.478 122.820 0.029 0.000 1.902 18 A HA -0.197 4.123 4.320 0.000 0.000 0.217 18 A C 2.260 179.882 177.584 0.063 0.000 1.181 18 A CA 2.186 54.248 52.037 0.043 0.000 0.623 18 A CB -0.906 18.116 19.000 0.036 0.000 0.818 18 A HN 0.531 nan 8.150 nan 0.000 0.443 19 I N -2.248 118.381 120.570 0.098 0.000 2.202 19 I HA -0.251 3.920 4.170 0.000 0.000 0.242 19 I C 2.453 178.609 176.117 0.065 0.000 1.091 19 I CA 1.730 63.106 61.300 0.126 0.000 1.368 19 I CB -0.454 37.703 38.000 0.261 0.000 1.058 19 I HN 0.526 nan 8.210 nan 0.000 0.410 20 Y N 2.174 122.437 120.300 -0.062 0.000 2.128 20 Y HA -0.308 4.242 4.550 0.000 0.000 0.284 20 Y C 2.420 178.237 175.900 -0.140 0.000 1.154 20 Y CA 1.875 59.853 58.100 -0.202 0.000 1.149 20 Y CB -0.253 38.058 38.460 -0.248 0.000 0.976 20 Y HN 0.171 nan 8.280 nan 0.000 0.505 21 N N 0.319 119.056 118.700 0.062 0.000 2.244 21 N HA -0.158 4.582 4.740 0.000 0.000 0.183 21 N C 1.427 176.909 175.510 -0.047 0.000 1.016 21 N CA 1.456 54.510 53.050 0.007 0.000 0.866 21 N CB -0.542 37.986 38.487 0.069 0.000 0.980 21 N HN 0.498 nan 8.380 nan 0.000 0.430 22 D N 0.585 120.968 120.400 -0.029 0.000 2.117 22 D HA 0.009 4.650 4.640 0.000 0.000 0.198 22 D C 1.727 178.008 176.300 -0.033 0.000 0.982 22 D CA 1.121 55.112 54.000 -0.014 0.000 0.828 22 D CB -0.063 40.744 40.800 0.011 0.000 0.967 22 D HN 0.195 nan 8.370 nan 0.000 0.464 23 A N -0.083 122.681 122.820 -0.093 0.000 1.898 23 A HA -0.085 4.235 4.320 0.000 0.000 0.216 23 A C 2.563 180.085 177.584 -0.102 0.000 1.181 23 A CA 1.406 53.391 52.037 -0.088 0.000 0.620 23 A CB -0.814 18.095 19.000 -0.152 0.000 0.819 23 A HN 0.188 nan 8.150 nan 0.000 0.442 24 V N -0.081 119.692 119.914 -0.235 0.000 2.252 24 V HA -0.247 3.873 4.120 0.000 0.000 0.249 24 V C 2.776 178.848 176.094 -0.036 0.000 1.056 24 V CA 2.259 64.447 62.300 -0.188 0.000 1.022 24 V CB -1.316 30.362 31.823 -0.242 0.000 0.641 24 V HN 0.618 nan 8.190 nan 0.000 0.445 25 G N -0.966 107.835 108.800 0.002 0.000 2.421 25 G HA2 -0.158 3.803 3.960 0.000 0.000 0.217 25 G HA3 -0.158 3.803 3.960 0.000 0.000 0.217 25 G C 1.287 176.287 174.900 0.166 0.000 1.143 25 G CA 0.716 45.860 45.100 0.075 0.000 0.784 25 G HN 0.536 nan 8.290 nan 0.000 0.541 26 N N -0.654 118.126 118.700 0.134 0.000 2.166 26 N HA 0.077 4.818 4.740 0.000 0.000 0.213 26 N C 0.444 176.022 175.510 0.113 0.000 1.222 26 N CA 0.796 53.899 53.050 0.088 0.000 0.900 26 N CB 1.379 39.880 38.487 0.023 0.000 1.055 26 N HN 0.459 nan 8.380 nan 0.000 0.515 27 T N -2.578 112.117 114.554 0.235 0.000 2.812 27 T HA 0.270 4.621 4.350 0.000 0.000 0.294 27 T C 0.724 175.622 174.700 0.330 0.000 1.159 27 T CA -0.490 61.740 62.100 0.217 0.000 1.008 27 T CB 1.632 70.577 68.868 0.129 0.000 1.289 27 T HN -0.037 nan 8.240 nan 0.000 0.514 28 T N -1.827 112.904 114.554 0.295 0.000 3.163 28 T HA 0.432 4.783 4.350 0.000 0.000 0.252 28 T C 1.845 176.790 174.700 0.409 0.000 1.056 28 T CA 0.267 62.572 62.100 0.342 0.000 0.947 28 T CB -0.443 68.610 68.868 0.308 0.000 1.016 28 T HN 0.857 nan 8.240 nan 0.000 0.554 29 A N 1.272 124.241 122.820 0.248 0.000 2.066 29 A HA 0.468 4.788 4.320 0.000 0.000 0.218 29 A C 0.958 178.643 177.584 0.168 0.000 1.157 29 A CA 0.333 52.481 52.037 0.184 0.000 0.670 29 A CB -0.325 18.795 19.000 0.201 0.000 0.804 29 A HN 0.764 nan 8.150 nan 0.000 0.453 30 I N -3.292 117.380 120.570 0.169 0.000 2.478 30 I HA 0.548 4.718 4.170 0.000 0.000 0.287 30 I C -1.620 174.642 176.117 0.241 0.000 1.042 30 I CA -0.810 60.541 61.300 0.085 0.000 1.067 30 I CB 1.263 39.167 38.000 -0.161 0.000 1.233 30 I HN 0.134 nan 8.210 nan 0.000 0.431 31 W N 7.325 128.579 121.300 -0.076 0.000 1.694 31 W HA 0.404 5.064 4.660 0.000 0.000 0.425 31 W C 0.086 176.544 176.519 -0.102 0.000 0.615 31 W CA -0.540 56.745 57.345 -0.100 0.000 2.237 31 W CB -0.848 28.575 29.460 -0.062 0.000 1.478 31 W HN 0.580 nan 8.180 nan 0.000 0.427 32 N N 0.313 119.044 118.700 0.051 0.000 2.336 32 N HA 0.135 4.875 4.740 0.000 0.000 0.290 32 N C 0.199 175.656 175.510 -0.088 0.000 1.058 32 N CA -0.309 52.737 53.050 -0.007 0.000 0.865 32 N CB 1.792 40.295 38.487 0.025 0.000 1.581 32 N HN 0.082 nan 8.380 nan 0.000 0.480 33 E N 0.640 120.782 120.200 -0.096 0.000 2.460 33 E HA 0.078 4.428 4.350 0.000 0.000 0.200 33 E C -0.350 176.218 176.600 -0.052 0.000 1.011 33 E CA 0.425 56.755 56.400 -0.117 0.000 0.912 33 E CB 0.714 30.323 29.700 -0.151 0.000 0.953 33 E HN 0.459 nan 8.360 nan 0.000 0.494 34 T N 4.158 118.699 114.554 -0.021 0.000 2.743 34 T HA 0.214 4.565 4.350 0.000 0.000 0.293 34 T C -2.339 172.383 174.700 0.037 0.000 0.945 34 T CA -1.491 60.613 62.100 0.007 0.000 1.030 34 T CB 1.372 70.249 68.868 0.015 0.000 0.912 34 T HN -0.003 nan 8.240 nan 0.000 0.483 35 P HA 0.324 nan 4.420 nan 0.000 0.274 35 P C -0.451 176.899 177.300 0.083 0.000 1.237 35 P CA -0.462 62.680 63.100 0.071 0.000 0.793 35 P CB 0.730 32.456 31.700 0.044 0.000 0.977 36 V N -1.887 118.093 119.914 0.110 0.000 3.103 36 V HA 0.668 4.789 4.120 0.000 0.000 0.318 36 V C -0.285 175.812 176.094 0.005 0.000 1.114 36 V CA -0.959 61.364 62.300 0.038 0.000 1.020 36 V CB 1.559 33.364 31.823 -0.030 0.000 1.085 36 V HN 0.597 nan 8.190 nan 0.000 0.446 37 D N 0.738 121.127 120.400 -0.017 0.000 2.442 37 D HA 0.321 4.961 4.640 0.000 0.000 0.254 37 D C 0.791 177.068 176.300 -0.038 0.000 1.069 37 D CA -0.857 53.132 54.000 -0.019 0.000 1.017 37 D CB 1.338 42.132 40.800 -0.010 0.000 1.172 37 D HN 0.472 nan 8.370 nan 0.000 0.561 38 L N 0.781 121.985 121.223 -0.032 0.000 2.081 38 L HA -0.086 4.254 4.340 0.000 0.000 0.212 38 L C 2.203 179.056 176.870 -0.029 0.000 1.080 38 L CA 2.473 57.290 54.840 -0.038 0.000 0.754 38 L CB -1.140 40.898 42.059 -0.036 0.000 0.893 38 L HN 0.638 nan 8.230 nan 0.000 0.433 39 A N -0.532 122.276 122.820 -0.020 0.000 1.908 39 A HA -0.281 4.039 4.320 0.000 0.000 0.218 39 A C 2.257 179.845 177.584 0.007 0.000 1.181 39 A CA 1.869 53.901 52.037 -0.007 0.000 0.627 39 A CB -0.967 18.030 19.000 -0.005 0.000 0.818 39 A HN 0.673 nan 8.150 nan 0.000 0.445 40 N N -0.291 118.404 118.700 -0.008 0.000 2.084 40 N HA -0.189 4.551 4.740 0.000 0.000 0.190 40 N C 1.761 177.280 175.510 0.015 0.000 1.030 40 N CA 1.326 54.370 53.050 -0.009 0.000 0.849 40 N CB -0.289 38.168 38.487 -0.050 0.000 1.012 40 N HN 0.282 nan 8.380 nan 0.000 0.423 41 R N 0.668 121.155 120.500 -0.022 0.000 2.115 41 R HA -0.056 4.284 4.340 0.000 0.000 0.226 41 R C 2.096 178.545 176.300 0.248 0.000 1.100 41 R CA 0.672 56.814 56.100 0.070 0.000 0.980 41 R CB -0.797 29.462 30.300 -0.068 0.000 0.875 41 R HN 0.435 nan 8.270 nan 0.000 0.445 42 Q N 0.805 120.669 119.800 0.108 0.000 2.124 42 Q HA -0.023 4.317 4.340 0.000 0.000 0.202 42 Q C 1.832 177.923 176.000 0.152 0.000 0.977 42 Q CA 1.994 57.849 55.803 0.087 0.000 0.850 42 Q CB -0.275 28.459 28.738 -0.006 0.000 0.901 42 Q HN 0.280 nan 8.270 nan 0.000 0.429 43 A N -0.605 122.294 122.820 0.131 0.000 1.933 43 A HA -0.156 4.164 4.320 0.000 0.000 0.218 43 A C 1.895 179.583 177.584 0.173 0.000 1.175 43 A CA 1.341 53.452 52.037 0.123 0.000 0.628 43 A CB -1.266 17.788 19.000 0.089 0.000 0.814 43 A HN 0.749 nan 8.150 nan 0.000 0.444 44 W N -0.330 120.988 121.300 0.030 0.000 2.355 44 W HA -0.181 4.479 4.660 0.000 0.000 0.309 44 W C 1.793 178.360 176.519 0.079 0.000 1.206 44 W CA 1.694 59.061 57.345 0.036 0.000 1.284 44 W CB -0.599 28.855 29.460 -0.010 0.000 1.145 44 W HN 0.319 nan 8.180 nan 0.000 0.502 45 F N 1.918 121.748 119.950 -0.200 0.000 2.095 45 F HA -0.279 4.249 4.527 0.000 0.000 0.298 45 F C 2.115 177.743 175.800 -0.287 0.000 1.104 45 F CA 2.604 60.355 58.000 -0.414 0.000 1.232 45 F CB -0.547 38.358 39.000 -0.157 0.000 0.987 45 F HN -0.200 nan 8.300 nan 0.000 0.475 46 D N -0.470 119.987 120.400 0.096 0.000 2.117 46 D HA -0.150 4.490 4.640 0.000 0.000 0.197 46 D C 2.301 178.541 176.300 -0.100 0.000 0.987 46 D CA 1.895 55.908 54.000 0.022 0.000 0.829 46 D CB -0.824 40.015 40.800 0.065 0.000 0.961 46 D HN 0.291 nan 8.370 nan 0.000 0.460 47 T N 1.380 115.874 114.554 -0.100 0.000 2.652 47 T HA -0.143 4.207 4.350 0.000 0.000 0.267 47 T C 1.926 176.509 174.700 -0.195 0.000 1.039 47 T CA 0.964 63.001 62.100 -0.105 0.000 1.153 47 T CB 0.024 68.875 68.868 -0.028 0.000 0.863 47 T HN 0.050 nan 8.240 nan 0.000 0.428 48 R N 1.254 121.552 120.500 -0.336 0.000 2.105 48 R HA 0.055 4.395 4.340 0.000 0.000 0.239 48 R C 2.722 178.807 176.300 -0.359 0.000 1.135 48 R CA 1.403 57.285 56.100 -0.363 0.000 0.967 48 R CB -1.220 28.722 30.300 -0.597 0.000 0.861 48 R HN 0.470 nan 8.270 nan 0.000 0.442 49 A N 1.398 123.979 122.820 -0.398 0.000 1.883 49 A HA -0.178 4.142 4.320 0.000 0.000 0.217 49 A C 2.274 179.730 177.584 -0.213 0.000 1.186 49 A CA 1.393 53.246 52.037 -0.307 0.000 0.624 49 A CB -0.425 18.424 19.000 -0.252 0.000 0.822 49 A HN 0.244 nan 8.150 nan 0.000 0.444 50 R N -0.686 119.705 120.500 -0.182 0.000 2.096 50 R HA -0.156 4.184 4.340 0.000 0.000 0.235 50 R C 2.292 178.467 176.300 -0.208 0.000 1.127 50 R CA 1.724 57.733 56.100 -0.151 0.000 0.968 50 R CB -0.307 29.927 30.300 -0.111 0.000 0.861 50 R HN 0.698 nan 8.270 nan 0.000 0.440 51 Q N -0.848 118.771 119.800 -0.302 0.000 2.378 51 Q HA 0.046 4.386 4.340 0.000 0.000 0.205 51 Q C 0.933 176.564 176.000 -0.615 0.000 0.954 51 Q CA 0.644 56.127 55.803 -0.534 0.000 0.901 51 Q CB 0.533 28.810 28.738 -0.769 0.000 0.981 51 Q HN 0.570 nan 8.270 nan 0.000 0.483 52 G N 0.229 108.807 108.800 -0.370 0.000 2.160 52 G HA2 -0.262 3.699 3.960 0.000 0.000 0.251 52 G HA3 -0.262 3.699 3.960 0.000 0.000 0.251 52 G C -0.581 174.257 174.900 -0.103 0.000 1.008 52 G CA -0.063 44.905 45.100 -0.220 0.000 0.724 52 G HN 0.191 nan 8.290 nan 0.000 0.514 53 Y N 0.750 120.967 120.300 -0.138 0.000 2.334 53 Y HA 0.544 5.094 4.550 0.000 0.000 0.328 53 Y C -1.357 174.322 175.900 -0.368 0.000 1.130 53 Y CA -3.227 54.736 58.100 -0.228 0.000 1.163 53 Y CB 1.125 39.464 38.460 -0.202 0.000 1.207 53 Y HN 0.036 nan 8.280 nan 0.000 0.471 54 P HA 0.353 nan 4.420 nan 0.000 0.277 54 P C -0.794 176.342 177.300 -0.273 0.000 1.240 54 P CA -0.087 62.856 63.100 -0.262 0.000 0.798 54 P CB 1.509 33.083 31.700 -0.211 0.000 0.979 55 I N 2.046 122.498 120.570 -0.197 0.000 2.447 55 I HA 0.348 4.518 4.170 0.000 0.000 0.287 55 I C 0.025 176.173 176.117 0.053 0.000 1.023 55 I CA -0.768 60.499 61.300 -0.054 0.000 1.083 55 I CB 1.546 39.458 38.000 -0.146 0.000 1.245 55 I HN 0.085 nan 8.210 nan 0.000 0.434 56 L N 6.694 128.001 121.223 0.141 0.000 2.334 56 L HA 0.781 5.121 4.340 0.000 0.000 0.273 56 L C -0.395 176.609 176.870 0.224 0.000 1.013 56 L CA -1.156 53.769 54.840 0.141 0.000 0.816 56 L CB 1.985 44.105 42.059 0.103 0.000 1.278 56 L HN 0.353 nan 8.230 nan 0.000 0.431 57 V N -0.972 119.051 119.914 0.182 0.000 2.769 57 V HA 0.895 5.015 4.120 0.000 0.000 0.312 57 V C -0.146 176.035 176.094 0.144 0.000 1.061 57 V CA -0.813 61.609 62.300 0.203 0.000 0.931 57 V CB 1.663 33.594 31.823 0.180 0.000 1.010 57 V HN 0.822 nan 8.190 nan 0.000 0.433 58 A N 2.488 125.394 122.820 0.144 0.000 2.260 58 A HA 0.798 5.118 4.320 0.000 0.000 0.308 58 A C 0.120 177.761 177.584 0.096 0.000 1.254 58 A CA -0.120 51.979 52.037 0.102 0.000 0.874 58 A CB 0.684 19.738 19.000 0.091 0.000 1.153 58 A HN 1.349 nan 8.150 nan 0.000 0.527 59 S N 1.378 117.123 115.700 0.075 0.000 2.568 59 S HA 0.641 5.111 4.470 0.000 0.000 0.293 59 S C -0.821 173.810 174.600 0.051 0.000 1.089 59 S CA -0.618 57.621 58.200 0.066 0.000 0.945 59 S CB 1.115 64.353 63.200 0.063 0.000 1.077 59 S HN 0.858 nan 8.310 nan 0.000 0.485 60 D N 1.944 122.371 120.400 0.045 0.000 2.569 60 D HA 0.621 5.261 4.640 0.000 0.000 0.266 60 D C 1.347 177.666 176.300 0.031 0.000 1.164 60 D CA -0.194 53.828 54.000 0.036 0.000 1.071 60 D CB 0.270 41.090 40.800 0.033 0.000 1.183 60 D HN 0.496 nan 8.370 nan 0.000 0.613 61 A N 0.085 122.920 122.820 0.026 0.000 1.873 61 A HA -0.059 4.262 4.320 0.000 0.000 0.218 61 A C 2.141 179.738 177.584 0.021 0.000 1.193 61 A CA 2.936 54.986 52.037 0.022 0.000 0.629 61 A CB -1.569 17.442 19.000 0.018 0.000 0.826 61 A HN 0.778 nan 8.150 nan 0.000 0.447 62 A N -2.002 120.831 122.820 0.021 0.000 2.216 62 A HA 0.349 4.669 4.320 0.000 0.000 0.214 62 A C 1.935 179.532 177.584 0.021 0.000 1.160 62 A CA 1.413 53.461 52.037 0.019 0.000 0.725 62 A CB -1.132 17.879 19.000 0.018 0.000 0.784 62 A HN 2.110 nan 8.150 nan 0.000 0.472 63 G N -0.796 108.020 108.800 0.026 0.000 2.136 63 G HA2 -0.240 3.720 3.960 0.000 0.000 0.242 63 G HA3 -0.240 3.720 3.960 0.000 0.000 0.242 63 G C -0.165 174.756 174.900 0.034 0.000 0.989 63 G CA 0.267 45.385 45.100 0.030 0.000 0.682 63 G HN 0.650 nan 8.290 nan 0.000 0.522 64 E N -0.160 120.061 120.200 0.036 0.000 2.384 64 E HA 0.333 4.683 4.350 0.000 0.000 0.266 64 E C 0.555 177.190 176.600 0.058 0.000 1.012 64 E CA -0.242 56.184 56.400 0.042 0.000 0.901 64 E CB 1.260 30.984 29.700 0.040 0.000 0.967 64 E HN 0.130 nan 8.360 nan 0.000 0.435 65 V N 5.964 125.920 119.914 0.069 0.000 2.405 65 V HA -0.009 4.112 4.120 0.000 0.000 0.264 65 V C 1.088 177.250 176.094 0.113 0.000 1.048 65 V CA 0.190 62.551 62.300 0.101 0.000 0.966 65 V CB 0.443 32.332 31.823 0.110 0.000 1.015 65 V HN 0.666 nan 8.190 nan 0.000 0.477 66 L N 4.132 125.422 121.223 0.113 0.000 2.416 66 L HA 0.473 4.813 4.340 0.000 0.000 0.216 66 L C 1.095 178.044 176.870 0.131 0.000 1.098 66 L CA 0.735 55.636 54.840 0.103 0.000 0.840 66 L CB 0.005 42.111 42.059 0.078 0.000 0.981 66 L HN 0.791 nan 8.230 nan 0.000 0.462 67 G N -1.030 107.876 108.800 0.177 0.000 2.523 67 G HA2 0.456 4.416 3.960 0.000 0.000 0.291 67 G HA3 0.456 4.416 3.960 0.000 0.000 0.291 67 G C -2.181 172.914 174.900 0.325 0.000 1.450 67 G CA -0.384 44.842 45.100 0.211 0.000 0.790 67 G HN -0.017 nan 8.290 nan 0.000 0.496 68 Y N -2.013 118.407 120.300 0.200 0.000 2.638 68 Y HA 0.892 5.442 4.550 0.000 0.000 0.335 68 Y C -0.514 175.532 175.900 0.244 0.000 1.155 68 Y CA -1.167 57.069 58.100 0.226 0.000 1.046 68 Y CB 1.467 40.094 38.460 0.278 0.000 1.303 68 Y HN 1.530 nan 8.280 nan 0.000 0.460 69 A N 1.449 124.468 122.820 0.333 0.000 2.547 69 A HA 0.820 5.141 4.320 0.000 0.000 0.297 69 A C -1.259 176.515 177.584 0.317 0.000 1.056 69 A CA -0.103 52.057 52.037 0.204 0.000 0.688 69 A CB 1.738 20.805 19.000 0.111 0.000 1.282 69 A HN 1.160 nan 8.150 nan 0.000 0.400 70 S N -0.587 115.301 115.700 0.314 0.000 2.656 70 S HA 0.876 5.346 4.470 0.000 0.000 0.273 70 S C -1.876 172.863 174.600 0.233 0.000 1.168 70 S CA -0.368 57.962 58.200 0.217 0.000 0.817 70 S CB 1.270 64.713 63.200 0.406 0.000 1.146 70 S HN 1.630 nan 8.310 nan 0.000 0.475 71 Y N -0.922 119.467 120.300 0.147 0.000 2.553 71 Y HA 0.920 5.471 4.550 0.000 0.000 0.347 71 Y C 0.035 175.917 175.900 -0.029 0.000 1.019 71 Y CA -0.661 57.478 58.100 0.066 0.000 1.032 71 Y CB 0.834 39.283 38.460 -0.018 0.000 1.284 71 Y HN 0.816 nan 8.280 nan 0.000 0.466 72 G N 0.096 109.044 108.800 0.248 0.000 3.086 72 G HA2 0.407 4.367 3.960 0.000 0.000 0.282 72 G HA3 0.407 4.367 3.960 0.000 0.000 0.282 72 G C -1.495 173.535 174.900 0.216 0.000 1.343 72 G CA -1.111 44.144 45.100 0.259 0.000 0.895 72 G HN 0.580 nan 8.290 nan 0.000 0.557 73 D N -0.878 119.726 120.400 0.340 0.000 2.372 73 D HA 0.119 4.759 4.640 0.000 0.000 0.243 73 D C 0.051 176.513 176.300 0.270 0.000 1.121 73 D CA -0.203 53.975 54.000 0.297 0.000 0.898 73 D CB 2.043 43.005 40.800 0.269 0.000 1.202 73 D HN 0.397 nan 8.370 nan 0.000 0.428 74 W N 2.382 123.711 121.300 0.048 0.000 2.678 74 W HA 0.100 4.761 4.660 0.000 0.000 0.282 74 W C 0.159 176.617 176.519 -0.101 0.000 1.137 74 W CA 0.451 57.782 57.345 -0.025 0.000 1.515 74 W CB 0.482 29.907 29.460 -0.058 0.000 1.101 74 W HN 0.128 nan 8.180 nan 0.000 0.564 75 R N 0.926 121.224 120.500 -0.338 0.000 2.621 75 R HA 0.257 4.597 4.340 0.000 0.000 0.292 75 R C -2.236 173.984 176.300 -0.134 0.000 0.969 75 R CA -1.891 53.888 56.100 -0.535 0.000 0.887 75 R CB 1.875 31.414 30.300 -1.267 0.000 1.180 75 R HN -0.209 nan 8.270 nan 0.000 0.450 76 P HA 0.129 nan 4.420 nan 0.000 0.218 76 P C -1.195 175.765 177.300 -0.567 0.000 1.793 76 P CA 0.234 63.154 63.100 -0.301 0.000 0.941 76 P CB -0.182 31.279 31.700 -0.400 0.000 1.919 77 F N -0.250 119.804 119.950 0.174 0.000 2.601 77 F HA 0.234 4.761 4.527 0.000 0.000 0.309 77 F C 1.795 177.736 175.800 0.236 0.000 1.089 77 F CA -0.959 57.176 58.000 0.225 0.000 0.940 77 F CB 1.644 40.838 39.000 0.324 0.000 1.273 77 F HN -0.077 nan 8.300 nan 0.000 0.450 78 E N 0.517 120.893 120.200 0.293 0.000 2.160 78 E HA -0.108 4.242 4.350 0.000 0.000 0.195 78 E C 1.865 178.544 176.600 0.133 0.000 0.991 78 E CA 1.400 57.907 56.400 0.178 0.000 0.810 78 E CB -0.312 29.454 29.700 0.109 0.000 0.742 78 E HN 0.879 nan 8.360 nan 0.000 0.466 79 G N 0.018 108.862 108.800 0.073 0.000 2.535 79 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 79 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 79 G C 0.703 175.436 174.900 -0.278 0.000 1.122 79 G CA 0.265 45.268 45.100 -0.162 0.000 0.769 79 G HN 0.271 nan 8.290 nan 0.000 0.549 80 F N 0.437 120.486 119.950 0.164 0.000 2.641 80 F HA 0.220 4.747 4.527 0.000 0.000 0.302 80 F C 2.360 178.271 175.800 0.186 0.000 1.098 80 F CA -0.429 57.692 58.000 0.201 0.000 1.318 80 F CB 0.258 39.413 39.000 0.259 0.000 1.035 80 F HN 0.093 nan 8.300 nan 0.000 0.551 81 R N -0.004 120.648 120.500 0.253 0.000 2.200 81 R HA -0.076 4.264 4.340 0.000 0.000 0.234 81 R C 1.961 178.371 176.300 0.183 0.000 1.127 81 R CA 1.443 57.670 56.100 0.211 0.000 0.989 81 R CB -1.125 29.262 30.300 0.146 0.000 0.869 81 R HN 0.300 nan 8.270 nan 0.000 0.459 82 G N 0.444 109.339 108.800 0.158 0.000 2.920 82 G HA2 -0.012 3.948 3.960 0.000 0.000 0.208 82 G HA3 -0.012 3.948 3.960 0.000 0.000 0.208 82 G C -0.194 174.789 174.900 0.139 0.000 1.159 82 G CA 0.143 45.328 45.100 0.141 0.000 0.784 82 G HN 0.279 nan 8.290 nan 0.000 0.535 83 T N 0.380 115.043 114.554 0.181 0.000 2.824 83 T HA 0.541 4.891 4.350 0.000 0.000 0.282 83 T C -0.430 174.338 174.700 0.114 0.000 0.993 83 T CA -0.456 61.721 62.100 0.129 0.000 0.967 83 T CB 2.248 71.270 68.868 0.257 0.000 0.960 83 T HN 0.299 nan 8.240 nan 0.000 0.441 84 V N 0.462 120.350 119.914 -0.042 0.000 3.001 84 V HA 0.787 4.907 4.120 0.000 0.000 0.314 84 V C -0.705 175.388 176.094 -0.001 0.000 1.099 84 V CA -1.155 61.115 62.300 -0.049 0.000 0.989 84 V CB 2.158 33.766 31.823 -0.359 0.000 1.040 84 V HN 0.912 nan 8.190 nan 0.000 0.434 85 E N 2.749 123.023 120.200 0.125 0.000 2.176 85 E HA 0.435 4.785 4.350 0.000 0.000 0.267 85 E C -0.989 175.724 176.600 0.188 0.000 0.893 85 E CA -0.678 55.799 56.400 0.128 0.000 0.761 85 E CB 1.097 30.942 29.700 0.242 0.000 1.133 85 E HN 1.064 nan 8.360 nan 0.000 0.409 86 H N 1.284 120.429 119.070 0.126 0.000 2.544 86 H HA 0.619 5.175 4.556 0.000 0.000 0.342 86 H C -1.008 174.369 175.328 0.082 0.000 1.185 86 H CA -0.764 55.387 56.048 0.172 0.000 1.264 86 H CB 1.638 31.513 29.762 0.189 0.000 1.607 86 H HN 0.393 nan 8.280 nan 0.000 0.550 87 S N 0.695 116.455 115.700 0.101 0.000 2.540 87 S HA 0.575 5.046 4.470 0.000 0.000 0.275 87 S C -1.224 173.237 174.600 -0.232 0.000 1.123 87 S CA -0.834 57.265 58.200 -0.169 0.000 0.907 87 S CB 1.703 64.859 63.200 -0.074 0.000 1.081 87 S HN 0.499 nan 8.310 nan 0.000 0.476 88 V N 2.879 122.462 119.914 -0.552 0.000 2.623 88 V HA 0.528 4.648 4.120 0.000 0.000 0.304 88 V C -1.830 173.790 176.094 -0.791 0.000 1.054 88 V CA -0.575 61.453 62.300 -0.455 0.000 0.882 88 V CB 1.246 32.977 31.823 -0.153 0.000 1.002 88 V HN 0.945 nan 8.190 nan 0.000 0.424 89 Y N 2.912 123.017 120.300 -0.325 0.000 2.391 89 Y HA 0.724 5.274 4.550 0.000 0.000 0.341 89 Y C -0.126 175.695 175.900 -0.132 0.000 0.965 89 Y CA -1.034 56.907 58.100 -0.265 0.000 1.067 89 Y CB 2.210 40.416 38.460 -0.422 0.000 1.199 89 Y HN 0.359 nan 8.280 nan 0.000 0.450 90 V N 3.749 123.713 119.914 0.082 0.000 2.459 90 V HA 0.430 4.550 4.120 0.000 0.000 0.295 90 V C 0.079 176.233 176.094 0.100 0.000 1.029 90 V CA -1.287 61.061 62.300 0.080 0.000 0.874 90 V CB 1.628 33.476 31.823 0.041 0.000 0.985 90 V HN 0.706 nan 8.190 nan 0.000 0.438 91 R N 1.977 122.540 120.500 0.105 0.000 2.585 91 R HA -0.044 4.297 4.340 0.000 0.000 0.275 91 R C 1.174 177.513 176.300 0.063 0.000 1.018 91 R CA 0.290 56.444 56.100 0.090 0.000 1.072 91 R CB 0.227 30.578 30.300 0.086 0.000 0.953 91 R HN 0.899 nan 8.270 nan 0.000 0.419 92 D N 1.963 122.396 120.400 0.054 0.000 2.149 92 D HA -0.246 4.394 4.640 0.000 0.000 0.194 92 D C 1.148 177.467 176.300 0.032 0.000 1.001 92 D CA 2.164 56.188 54.000 0.039 0.000 0.849 92 D CB 0.132 40.951 40.800 0.031 0.000 0.939 92 D HN 0.719 nan 8.370 nan 0.000 0.449 93 D N -0.908 119.511 120.400 0.032 0.000 2.371 93 D HA -0.137 4.504 4.640 0.000 0.000 0.221 93 D C 1.052 177.368 176.300 0.027 0.000 0.986 93 D CA 0.469 54.485 54.000 0.026 0.000 0.899 93 D CB -0.144 40.671 40.800 0.025 0.000 0.902 93 D HN 0.313 nan 8.370 nan 0.000 0.530 94 Q N 0.321 120.141 119.800 0.034 0.000 2.247 94 Q HA 0.184 4.524 4.340 0.000 0.000 0.204 94 Q C 0.307 176.324 176.000 0.029 0.000 0.872 94 Q CA -0.143 55.680 55.803 0.034 0.000 0.951 94 Q CB 0.668 29.433 28.738 0.044 0.000 1.099 94 Q HN 0.355 nan 8.270 nan 0.000 0.501 95 R N -0.284 120.231 120.500 0.026 0.000 2.694 95 R HA 0.263 4.604 4.340 0.000 0.000 0.268 95 R C 0.913 177.222 176.300 0.015 0.000 1.061 95 R CA 0.849 56.961 56.100 0.020 0.000 1.133 95 R CB 0.237 30.548 30.300 0.020 0.000 1.020 95 R HN 0.308 nan 8.270 nan 0.000 0.475 96 G N 1.337 110.144 108.800 0.011 0.000 2.137 96 G HA2 -0.305 3.655 3.960 0.000 0.000 0.237 96 G HA3 -0.305 3.655 3.960 0.000 0.000 0.237 96 G C 0.347 175.252 174.900 0.008 0.000 1.002 96 G CA 0.384 45.489 45.100 0.008 0.000 0.702 96 G HN 0.624 nan 8.290 nan 0.000 0.515 97 K N -0.686 119.720 120.400 0.010 0.000 2.438 97 K HA 0.442 4.762 4.320 0.000 0.000 0.206 97 K C 1.682 178.287 176.600 0.008 0.000 1.081 97 K CA 0.232 56.525 56.287 0.010 0.000 1.053 97 K CB 0.912 33.421 32.500 0.015 0.000 0.908 97 K HN 1.230 nan 8.250 nan 0.000 0.556 98 G N 1.752 110.554 108.800 0.003 0.000 2.143 98 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 98 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 98 G C 0.711 175.610 174.900 -0.002 0.000 0.991 98 G CA 0.270 45.368 45.100 -0.003 0.000 0.689 98 G HN 0.231 nan 8.290 nan 0.000 0.522 99 L N 0.086 121.312 121.223 0.004 0.000 2.093 99 L HA 0.083 4.424 4.340 0.000 0.000 0.208 99 L C 3.108 179.976 176.870 -0.002 0.000 1.085 99 L CA 1.586 56.433 54.840 0.011 0.000 0.755 99 L CB -0.724 41.351 42.059 0.026 0.000 0.904 99 L HN 0.347 nan 8.230 nan 0.000 0.435 100 G N -0.100 108.689 108.800 -0.017 0.000 2.440 100 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 100 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 100 G C 1.588 176.446 174.900 -0.070 0.000 1.154 100 G CA 1.024 46.096 45.100 -0.048 0.000 0.767 100 G HN 0.191 nan 8.290 nan 0.000 0.552 101 V N 0.430 120.309 119.914 -0.059 0.000 2.295 101 V HA -0.261 3.859 4.120 0.000 0.000 0.246 101 V C 2.888 178.958 176.094 -0.039 0.000 1.049 101 V CA 2.241 64.505 62.300 -0.061 0.000 1.024 101 V CB -0.699 31.100 31.823 -0.040 0.000 0.648 101 V HN 0.422 nan 8.190 nan 0.000 0.447 102 Q N -0.551 119.238 119.800 -0.019 0.000 2.061 102 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 102 Q C 2.350 178.350 176.000 0.000 0.000 0.984 102 Q CA 1.733 57.534 55.803 -0.003 0.000 0.846 102 Q CB -0.273 28.470 28.738 0.009 0.000 0.902 102 Q HN 0.545 nan 8.270 nan 0.000 0.421 103 L N -0.049 121.174 121.223 -0.001 0.000 2.017 103 L HA -0.214 4.126 4.340 0.000 0.000 0.208 103 L C 2.331 179.198 176.870 -0.006 0.000 1.073 103 L CA 0.626 55.474 54.840 0.012 0.000 0.745 103 L CB -0.339 41.730 42.059 0.018 0.000 0.894 103 L HN 0.256 nan 8.230 nan 0.000 0.432 104 L N -0.602 120.591 121.223 -0.051 0.000 2.109 104 L HA -0.184 4.156 4.340 0.000 0.000 0.207 104 L C 2.495 179.334 176.870 -0.052 0.000 1.086 104 L CA 1.629 56.414 54.840 -0.092 0.000 0.760 104 L CB -0.593 41.347 42.059 -0.198 0.000 0.910 104 L HN 0.243 nan 8.230 nan 0.000 0.437 105 Q N -0.667 119.112 119.800 -0.035 0.000 2.061 105 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 105 Q C 2.227 178.227 176.000 0.000 0.000 0.984 105 Q CA 1.918 57.712 55.803 -0.016 0.000 0.846 105 Q CB -0.374 28.357 28.738 -0.012 0.000 0.902 105 Q HN 0.683 nan 8.270 nan 0.000 0.421 106 A N 0.484 123.311 122.820 0.010 0.000 1.902 106 A HA -0.167 4.153 4.320 0.000 0.000 0.217 106 A C 2.005 179.617 177.584 0.048 0.000 1.181 106 A CA 1.044 53.098 52.037 0.028 0.000 0.623 106 A CB -0.526 18.494 19.000 0.034 0.000 0.818 106 A HN 0.310 nan 8.150 nan 0.000 0.443 107 L N -0.087 121.169 121.223 0.055 0.000 2.056 107 L HA -0.073 4.268 4.340 0.000 0.000 0.207 107 L C 2.265 179.208 176.870 0.121 0.000 1.078 107 L CA 1.516 56.426 54.840 0.118 0.000 0.749 107 L CB -0.408 41.719 42.059 0.113 0.000 0.901 107 L HN 0.438 nan 8.230 nan 0.000 0.433 108 I N -0.659 119.928 120.570 0.028 0.000 2.208 108 I HA -0.313 3.857 4.170 0.000 0.000 0.245 108 I C 2.319 178.435 176.117 -0.001 0.000 1.097 108 I CA 1.424 62.714 61.300 -0.017 0.000 1.363 108 I CB -0.387 37.588 38.000 -0.041 0.000 1.051 108 I HN 0.354 nan 8.210 nan 0.000 0.413 109 E N 0.397 120.608 120.200 0.018 0.000 2.106 109 E HA -0.187 4.163 4.350 0.000 0.000 0.192 109 E C 2.314 178.942 176.600 0.047 0.000 0.984 109 E CA 0.745 57.158 56.400 0.021 0.000 0.806 109 E CB -0.107 29.605 29.700 0.019 0.000 0.750 109 E HN 0.398 nan 8.360 nan 0.000 0.458 110 R N 0.752 121.305 120.500 0.087 0.000 2.073 110 R HA -0.056 4.284 4.340 0.000 0.000 0.234 110 R C 2.293 178.694 176.300 0.168 0.000 1.134 110 R CA 1.251 57.430 56.100 0.133 0.000 0.952 110 R CB -0.989 29.411 30.300 0.167 0.000 0.850 110 R HN 0.172 nan 8.270 nan 0.000 0.433 111 A N 1.456 124.368 122.820 0.153 0.000 1.902 111 A HA -0.162 4.158 4.320 0.000 0.000 0.217 111 A C 2.296 179.871 177.584 -0.014 0.000 1.181 111 A CA 1.278 53.311 52.037 -0.007 0.000 0.623 111 A CB -0.389 18.455 19.000 -0.260 0.000 0.818 111 A HN 0.205 nan 8.150 nan 0.000 0.443 112 R N -0.722 119.772 120.500 -0.011 0.000 2.073 112 R HA -0.123 4.217 4.340 0.000 0.000 0.234 112 R C 2.466 178.777 176.300 0.018 0.000 1.134 112 R CA 1.312 57.407 56.100 -0.009 0.000 0.952 112 R CB -0.565 29.725 30.300 -0.017 0.000 0.850 112 R HN 0.518 nan 8.270 nan 0.000 0.433 113 A N 1.059 123.901 122.820 0.036 0.000 2.019 113 A HA -0.175 4.145 4.320 0.000 0.000 0.219 113 A C 1.797 179.415 177.584 0.056 0.000 1.164 113 A CA 1.186 53.249 52.037 0.043 0.000 0.644 113 A CB -0.232 18.796 19.000 0.047 0.000 0.805 113 A HN 0.373 nan 8.150 nan 0.000 0.449 114 Q N -1.589 118.258 119.800 0.079 0.000 2.403 114 Q HA 0.211 4.551 4.340 0.000 0.000 0.203 114 Q C 1.042 177.088 176.000 0.076 0.000 0.932 114 Q CA 0.328 56.191 55.803 0.100 0.000 0.945 114 Q CB 0.091 28.935 28.738 0.176 0.000 1.045 114 Q HN 0.866 nan 8.270 nan 0.000 0.511 115 G N 1.458 110.287 108.800 0.049 0.000 2.160 115 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 115 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 115 G C 0.087 175.013 174.900 0.043 0.000 1.008 115 G CA -0.004 45.119 45.100 0.039 0.000 0.724 115 G HN 0.241 nan 8.290 nan 0.000 0.514 116 L N -0.987 120.253 121.223 0.027 0.000 2.464 116 L HA 0.330 4.671 4.340 0.000 0.000 0.264 116 L C 1.748 178.642 176.870 0.041 0.000 1.199 116 L CA -0.420 54.427 54.840 0.012 0.000 0.818 116 L CB 0.616 42.619 42.059 -0.094 0.000 1.102 116 L HN 0.309 nan 8.230 nan 0.000 0.473 117 H N 0.324 119.352 119.070 -0.069 0.000 2.506 117 H HA 0.286 4.842 4.556 0.000 0.000 0.289 117 H C -0.153 175.110 175.328 -0.108 0.000 1.009 117 H CA 0.309 56.313 56.048 -0.073 0.000 1.303 117 H CB 1.105 30.841 29.762 -0.045 0.000 1.453 117 H HN 0.336 nan 8.280 nan 0.000 0.526 121 A N 3.022 125.824 122.820 -0.030 0.000 2.317 121 A HA 0.986 5.306 4.320 0.000 0.000 0.327 121 A C 0.042 177.527 177.584 -0.166 0.000 1.178 121 A CA -0.017 51.806 52.037 -0.355 0.000 0.817 121 A CB 1.567 20.161 19.000 -0.676 0.000 1.189 121 A HN 1.911 nan 8.150 nan 0.000 0.489 122 A N 2.862 125.538 122.820 -0.240 0.000 2.285 122 A HA 0.709 5.029 4.320 0.000 0.000 0.310 122 A C -0.654 176.676 177.584 -0.423 0.000 1.266 122 A CA -0.262 51.578 52.037 -0.328 0.000 0.832 122 A CB 0.027 18.858 19.000 -0.281 0.000 1.163 122 A HN 0.723 nan 8.150 nan 0.000 0.499 123 I N 1.532 121.862 120.570 -0.400 0.000 2.498 123 I HA 0.271 4.441 4.170 0.000 0.000 0.290 123 I C 0.305 176.311 176.117 -0.185 0.000 1.032 123 I CA -0.623 60.499 61.300 -0.296 0.000 1.073 123 I CB 1.992 39.820 38.000 -0.287 0.000 1.251 123 I HN 0.680 nan 8.210 nan 0.000 0.426 124 E N 3.778 123.960 120.200 -0.030 0.000 2.415 124 E HA 0.030 4.381 4.350 0.000 0.000 0.263 124 E C 0.478 177.137 176.600 0.098 0.000 0.995 124 E CA 0.237 56.767 56.400 0.216 0.000 0.915 124 E CB 0.987 30.937 29.700 0.417 0.000 0.951 124 E HN 0.679 nan 8.360 nan 0.000 0.449 125 S N 3.091 118.851 115.700 0.100 0.000 2.419 125 S HA -0.109 4.361 4.470 0.000 0.000 0.233 125 S C 1.540 176.165 174.600 0.042 0.000 1.016 125 S CA 0.964 59.190 58.200 0.044 0.000 0.974 125 S CB 0.053 63.280 63.200 0.045 0.000 0.786 125 S HN 0.719 nan 8.310 nan 0.000 0.492 126 G N 1.460 110.296 108.800 0.060 0.000 2.744 126 G HA2 -0.093 3.867 3.960 0.000 0.000 0.211 126 G HA3 -0.093 3.867 3.960 0.000 0.000 0.211 126 G C 0.612 175.535 174.900 0.038 0.000 1.143 126 G CA -0.146 44.980 45.100 0.045 0.000 0.788 126 G HN 0.382 nan 8.290 nan 0.000 0.534 127 N N 1.321 120.046 118.700 0.041 0.000 2.895 127 N HA 0.343 5.083 4.740 0.000 0.000 0.277 127 N C 1.536 177.056 175.510 0.017 0.000 1.185 127 N CA 0.224 53.293 53.050 0.031 0.000 1.106 127 N CB 0.656 39.164 38.487 0.034 0.000 1.422 127 N HN 0.073 nan 8.380 nan 0.000 0.521 128 A N 2.589 125.419 122.820 0.018 0.000 1.972 128 A HA -0.077 4.244 4.320 0.000 0.000 0.219 128 A C 2.169 179.764 177.584 0.019 0.000 1.169 128 A CA 1.622 53.669 52.037 0.017 0.000 0.635 128 A CB -0.548 18.461 19.000 0.016 0.000 0.810 128 A HN 0.601 nan 8.150 nan 0.000 0.446 129 A N -0.705 122.126 122.820 0.019 0.000 1.883 129 A HA -0.141 4.179 4.320 0.000 0.000 0.217 129 A C 2.510 180.112 177.584 0.030 0.000 1.186 129 A CA 2.270 54.319 52.037 0.020 0.000 0.624 129 A CB -1.000 18.009 19.000 0.016 0.000 0.822 129 A HN 0.567 nan 8.150 nan 0.000 0.444 130 S N -0.528 115.192 115.700 0.034 0.000 2.355 130 S HA -0.092 4.378 4.470 0.000 0.000 0.222 130 S C 1.932 176.607 174.600 0.125 0.000 1.031 130 S CA 1.252 59.497 58.200 0.075 0.000 0.993 130 S CB -0.556 62.655 63.200 0.019 0.000 0.859 130 S HN 0.467 nan 8.310 nan 0.000 0.453 131 I N 1.326 121.913 120.570 0.029 0.000 2.194 131 I HA -0.163 4.008 4.170 0.000 0.000 0.246 131 I C 2.656 178.815 176.117 0.069 0.000 1.093 131 I CA 1.371 62.683 61.300 0.020 0.000 1.355 131 I CB -0.871 37.128 38.000 -0.001 0.000 1.046 131 I HN 0.462 nan 8.210 nan 0.000 0.413 132 G N 0.684 109.516 108.800 0.054 0.000 2.408 132 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 132 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 132 G C 1.758 176.685 174.900 0.044 0.000 1.150 132 G CA 0.350 45.477 45.100 0.046 0.000 0.776 132 G HN 0.343 nan 8.290 nan 0.000 0.542 133 L N -0.410 120.833 121.223 0.034 0.000 2.012 133 L HA -0.118 4.222 4.340 0.000 0.000 0.210 133 L C 2.750 179.571 176.870 -0.082 0.000 1.073 133 L CA 1.898 56.716 54.840 -0.036 0.000 0.748 133 L CB -0.252 41.762 42.059 -0.076 0.000 0.891 133 L HN 0.281 nan 8.230 nan 0.000 0.431 134 H N -0.872 118.151 119.070 -0.078 0.000 2.326 134 H HA -0.143 4.413 4.556 0.000 0.000 0.301 134 H C 2.313 177.717 175.328 0.126 0.000 1.081 134 H CA 1.838 57.817 56.048 -0.114 0.000 1.334 134 H CB -0.092 29.445 29.762 -0.375 0.000 1.385 134 H HN 0.259 nan 8.280 nan 0.000 0.504 135 R N 1.202 121.821 120.500 0.198 0.000 2.096 135 R HA -0.148 4.193 4.340 0.000 0.000 0.240 135 R C 1.854 178.226 176.300 0.120 0.000 1.139 135 R CA 1.702 57.896 56.100 0.157 0.000 0.952 135 R CB -0.039 30.318 30.300 0.096 0.000 0.854 135 R HN 0.273 nan 8.270 nan 0.000 0.436 136 R N -0.007 120.541 120.500 0.081 0.000 2.285 136 R HA -0.008 4.332 4.340 0.000 0.000 0.213 136 R C 1.455 177.786 176.300 0.051 0.000 1.068 136 R CA 0.646 56.775 56.100 0.049 0.000 1.004 136 R CB 0.038 30.353 30.300 0.023 0.000 0.873 136 R HN 0.324 nan 8.270 nan 0.000 0.467 137 L N -0.537 120.744 121.223 0.097 0.000 2.700 137 L HA 0.245 4.586 4.340 0.000 0.000 0.234 137 L C 0.818 177.751 176.870 0.104 0.000 1.156 137 L CA 0.099 55.001 54.840 0.103 0.000 0.946 137 L CB 0.765 42.894 42.059 0.116 0.000 1.216 137 L HN 0.403 nan 8.230 nan 0.000 0.493 138 G N -0.483 108.375 108.800 0.097 0.000 2.176 138 G HA2 -0.276 3.684 3.960 0.000 0.000 0.232 138 G HA3 -0.276 3.684 3.960 0.000 0.000 0.232 138 G C 0.133 175.008 174.900 -0.041 0.000 0.986 138 G CA -0.565 44.529 45.100 -0.009 0.000 0.643 138 G HN 0.165 nan 8.290 nan 0.000 0.522 139 F N 1.604 121.562 119.950 0.013 0.000 2.471 139 F HA 0.529 5.056 4.527 0.000 0.000 0.353 139 F C 1.069 176.880 175.800 0.018 0.000 1.113 139 F CA 0.165 58.183 58.000 0.029 0.000 1.262 139 F CB 0.696 39.763 39.000 0.111 0.000 1.146 139 F HN 0.067 nan 8.300 nan 0.000 0.578 140 E N 2.715 123.011 120.200 0.160 0.000 2.212 140 E HA 0.403 4.753 4.350 0.000 0.000 0.268 140 E C -0.766 175.894 176.600 0.100 0.000 0.902 140 E CA -0.919 55.538 56.400 0.095 0.000 0.779 140 E CB 2.300 32.017 29.700 0.027 0.000 1.172 140 E HN 0.413 nan 8.360 nan 0.000 0.409 141 I N 1.931 122.547 120.570 0.077 0.000 2.598 141 I HA -0.064 4.106 4.170 0.000 0.000 0.284 141 I C 0.800 176.956 176.117 0.065 0.000 1.140 141 I CA 0.666 62.008 61.300 0.070 0.000 1.420 141 I CB 0.611 38.643 38.000 0.052 0.000 1.387 141 I HN 0.523 nan 8.210 nan 0.000 0.553 142 S N 3.378 119.130 115.700 0.087 0.000 2.549 142 S HA 0.306 4.777 4.470 0.000 0.000 0.225 142 S C 0.429 175.102 174.600 0.121 0.000 1.039 142 S CA -0.062 58.185 58.200 0.078 0.000 0.942 142 S CB 1.140 64.364 63.200 0.040 0.000 0.881 142 S HN 0.870 nan 8.310 nan 0.000 0.503 143 G N 0.511 109.413 108.800 0.171 0.000 2.742 143 G HA2 0.668 4.628 3.960 0.000 0.000 0.296 143 G HA3 0.668 4.628 3.960 0.000 0.000 0.296 143 G C -1.627 173.351 174.900 0.130 0.000 1.436 143 G CA -0.388 44.833 45.100 0.202 0.000 0.928 143 G HN 0.099 nan 8.290 nan 0.000 0.520 147 Q N 0.020 119.796 119.800 -0.039 0.000 2.494 147 Q HA -0.202 4.138 4.340 0.000 0.000 0.266 147 Q C 1.053 176.981 176.000 -0.119 0.000 1.053 147 Q CA 1.035 56.752 55.803 -0.143 0.000 1.029 147 Q CB -2.154 26.288 28.738 -0.494 0.000 1.423 147 Q HN 0.542 nan 8.270 nan 0.000 0.516 148 V N -4.168 115.776 119.914 0.049 0.000 3.306 148 V HA 0.280 4.401 4.120 0.000 0.000 0.264 148 V C 0.946 177.193 176.094 0.255 0.000 1.149 148 V CA 1.297 63.668 62.300 0.118 0.000 1.143 148 V CB 0.540 32.444 31.823 0.135 0.000 0.767 148 V HN 0.333 nan 8.190 nan 0.000 0.476 149 G N 0.435 109.393 108.800 0.264 0.000 2.630 149 G HA2 0.712 4.673 3.960 0.000 0.000 0.296 149 G HA3 0.712 4.673 3.960 0.000 0.000 0.296 149 G C -1.353 173.516 174.900 -0.052 0.000 1.285 149 G CA -0.715 44.446 45.100 0.101 0.000 0.958 149 G HN 0.592 nan 8.290 nan 0.000 0.479 150 Q N -0.637 119.038 119.800 -0.208 0.000 2.340 150 Q HA 0.742 5.082 4.340 0.000 0.000 0.276 150 Q C -1.478 174.256 176.000 -0.443 0.000 1.048 150 Q CA -1.084 54.554 55.803 -0.274 0.000 0.832 150 Q CB 2.949 31.555 28.738 -0.219 0.000 1.373 150 Q HN 0.490 nan 8.270 nan 0.000 0.409 151 K N 1.538 121.646 120.400 -0.486 0.000 2.587 151 K HA 0.385 4.705 4.320 0.000 0.000 0.276 151 K C -1.293 175.043 176.600 -0.440 0.000 0.956 151 K CA -0.750 55.167 56.287 -0.616 0.000 0.857 151 K CB 1.318 33.281 32.500 -0.895 0.000 1.431 151 K HN 0.705 nan 8.250 nan 0.000 0.420 152 F N 1.483 121.326 119.950 -0.179 0.000 3.091 152 F HA -0.246 4.281 4.527 0.000 0.000 0.288 152 F C 1.019 176.715 175.800 -0.173 0.000 0.907 152 F CA 0.875 58.785 58.000 -0.150 0.000 1.028 152 F CB -1.773 37.148 39.000 -0.131 0.000 1.022 152 F HN 0.982 nan 8.300 nan 0.000 0.665 153 G N 0.495 109.224 108.800 -0.118 0.000 2.168 153 G HA2 -0.347 3.614 3.960 0.000 0.000 0.257 153 G HA3 -0.347 3.614 3.960 0.000 0.000 0.257 153 G C 0.197 174.935 174.900 -0.269 0.000 0.997 153 G CA 0.525 45.512 45.100 -0.189 0.000 0.708 153 G HN 0.951 nan 8.290 nan 0.000 0.520 154 R N -1.506 118.831 120.500 -0.270 0.000 2.795 154 R HA 0.621 4.961 4.340 0.000 0.000 0.275 154 R C -0.324 175.788 176.300 -0.313 0.000 0.981 154 R CA -1.459 54.466 56.100 -0.291 0.000 0.917 154 R CB 1.133 31.363 30.300 -0.116 0.000 1.202 154 R HN 0.139 nan 8.270 nan 0.000 0.469 155 W N 2.088 123.322 121.300 -0.110 0.000 2.170 155 W HA 0.354 5.014 4.660 0.000 0.000 0.336 155 W C -0.153 176.255 176.519 -0.184 0.000 1.283 155 W CA -0.630 56.632 57.345 -0.138 0.000 1.224 155 W CB 0.673 30.086 29.460 -0.079 0.000 1.132 155 W HN 0.186 nan 8.180 nan 0.000 0.571 156 L N 3.051 124.276 121.223 0.003 0.000 2.381 156 L HA 0.401 4.742 4.340 0.000 0.000 0.268 156 L C -0.613 176.272 176.870 0.025 0.000 0.997 156 L CA -1.171 53.563 54.840 -0.177 0.000 0.818 156 L CB 1.632 43.199 42.059 -0.821 0.000 1.310 156 L HN 0.279 nan 8.230 nan 0.000 0.416 157 D N 2.175 122.655 120.400 0.132 0.000 2.181 157 D HA 0.568 5.208 4.640 0.000 0.000 0.248 157 D C -0.874 175.599 176.300 0.289 0.000 1.020 157 D CA -0.343 53.764 54.000 0.179 0.000 0.891 157 D CB 2.777 43.632 40.800 0.090 0.000 1.187 157 D HN 0.045 nan 8.370 nan 0.000 0.443 158 L N 0.781 122.097 121.223 0.154 0.000 2.346 158 L HA 0.434 4.775 4.340 0.000 0.000 0.276 158 L C -0.553 176.202 176.870 -0.191 0.000 1.006 158 L CA -0.137 54.660 54.840 -0.071 0.000 0.817 158 L CB 1.988 43.867 42.059 -0.301 0.000 1.272 158 L HN 0.230 nan 8.230 nan 0.000 0.421 159 T N 4.895 119.309 114.554 -0.234 0.000 2.779 159 T HA 0.535 4.885 4.350 0.000 0.000 0.280 159 T C -0.401 174.140 174.700 -0.265 0.000 0.987 159 T CA -0.032 61.964 62.100 -0.173 0.000 0.966 159 T CB 0.434 69.248 68.868 -0.089 0.000 0.933 159 T HN 0.208 nan 8.240 nan 0.000 0.442 163 L N 2.390 123.285 121.223 -0.546 0.000 2.376 163 L HA 0.548 4.888 4.340 0.000 0.000 0.275 163 L C -1.390 175.191 176.870 -0.482 0.000 0.987 163 L CA -0.298 54.084 54.840 -0.762 0.000 0.828 163 L CB 1.832 43.023 42.059 -1.447 0.000 1.249 163 L HN 0.783 nan 8.230 nan 0.000 0.409 164 N N 4.856 123.325 118.700 -0.384 0.000 2.411 164 N HA 0.178 4.918 4.740 0.000 0.000 0.259 164 N C 0.635 175.954 175.510 -0.319 0.000 1.103 164 N CA 0.011 52.828 53.050 -0.389 0.000 0.954 164 N CB 1.026 39.301 38.487 -0.354 0.000 1.085 164 N HN 0.820 nan 8.380 nan 0.000 0.485 165 L N 1.543 122.585 121.223 -0.301 0.000 2.341 165 L HA 0.113 4.453 4.340 0.000 0.000 0.214 165 L C 0.458 177.259 176.870 -0.115 0.000 1.115 165 L CA 0.680 55.402 54.840 -0.196 0.000 0.820 165 L CB 0.028 41.989 42.059 -0.164 0.000 0.944 165 L HN 0.444 nan 8.230 nan 0.000 0.452 166 D N -0.732 119.615 120.400 -0.088 0.000 2.621 166 D HA 0.136 4.776 4.640 0.000 0.000 0.274 166 D C -1.831 174.480 176.300 0.017 0.000 1.215 166 D CA -1.591 52.406 54.000 -0.004 0.000 0.810 166 D CB 0.971 41.809 40.800 0.064 0.000 1.248 166 D HN -0.146 nan 8.370 nan 0.000 0.517 167 P HA -0.144 nan 4.420 nan 0.000 0.219 167 P C 1.319 178.628 177.300 0.015 0.000 1.146 167 P CA 1.139 64.225 63.100 -0.024 0.000 0.808 167 P CB -0.080 31.588 31.700 -0.053 0.000 0.779 168 T N -3.052 111.508 114.554 0.010 0.000 3.035 168 T HA -0.080 4.270 4.350 0.000 0.000 0.268 168 T C 1.274 175.984 174.700 0.017 0.000 1.109 168 T CA 0.023 62.129 62.100 0.009 0.000 1.119 168 T CB -0.725 68.142 68.868 -0.001 0.000 0.900 168 T HN -0.006 nan 8.240 nan 0.000 0.503 169 R N 1.645 122.168 120.500 0.039 0.000 2.609 169 R HA 0.284 4.625 4.340 0.000 0.000 0.271 169 R C 0.900 177.198 176.300 -0.002 0.000 1.403 169 R CA -0.023 56.086 56.100 0.014 0.000 1.138 169 R CB -0.321 29.986 30.300 0.012 0.000 1.142 169 R HN 0.189 nan 8.270 nan 0.000 0.559 170 S N 1.913 117.606 115.700 -0.012 0.000 2.447 170 S HA -0.004 4.466 4.470 0.000 0.000 0.233 170 S C 0.422 174.996 174.600 -0.042 0.000 1.006 170 S CA 1.044 59.235 58.200 -0.015 0.000 0.957 170 S CB 0.252 63.444 63.200 -0.013 0.000 0.773 170 S HN 0.714 nan 8.310 nan 0.000 0.507 171 A N 1.477 124.257 122.820 -0.067 0.000 2.515 171 A HA 0.703 5.023 4.320 0.000 0.000 0.298 171 A C -2.611 174.900 177.584 -0.122 0.000 1.059 171 A CA -1.554 50.431 52.037 -0.086 0.000 0.698 171 A CB 0.609 19.575 19.000 -0.057 0.000 1.289 171 A HN 0.120 nan 8.150 nan 0.000 0.404 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.013 63.100 -0.146 0.000 0.800 172 P CB 0.000 31.619 31.700 -0.134 0.000 0.726