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 2av9_1_C DATA FIRST_RESID 6 DATA SEQUENCE RPLREQYLHF QPISTRWHDN DIYGHVNNVT YYAFFDTAVN TYLIERGGLD DATA SEQUENCE IQGGEVIGLV VSSSCDYFAP VAFPQRIEXG LRVARLGNSS VQYELALFLE DATA SEQUENCE GQREACAAGR FVHVFVERRS SRPVAIPQEL RDALAALQS 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.198 176.300 -0.170 0.000 0.893 6 R CA 0.000 55.774 56.100 -0.543 0.000 0.921 6 R CB 0.000 29.949 30.300 -0.586 0.000 0.687 7 P HA 0.174 nan 4.420 nan 0.000 0.269 7 P C -0.594 176.887 177.300 0.303 0.000 1.215 7 P CA -0.425 62.798 63.100 0.206 0.000 0.780 7 P CB 0.576 32.507 31.700 0.385 0.000 0.898 8 L N 2.004 123.446 121.223 0.363 0.000 2.303 8 L HA 0.391 4.731 4.340 -0.000 0.000 0.266 8 L C 1.832 178.940 176.870 0.396 0.000 1.011 8 L CA -0.678 54.368 54.840 0.344 0.000 0.818 8 L CB 1.025 43.177 42.059 0.154 0.000 1.326 8 L HN 0.431 nan 8.230 nan 0.000 0.435 9 R N 0.394 120.911 120.500 0.028 0.000 2.103 9 R HA -0.215 4.125 4.340 -0.000 0.000 0.242 9 R C 1.410 177.846 176.300 0.226 0.000 1.142 9 R CA 1.810 57.781 56.100 -0.214 0.000 0.960 9 R CB 0.177 30.215 30.300 -0.436 0.000 0.858 9 R HN 0.623 nan 8.270 nan 0.000 0.439 10 E N 0.548 120.823 120.200 0.125 0.000 2.209 10 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 10 E C 1.728 178.396 176.600 0.114 0.000 0.993 10 E CA 1.051 57.513 56.400 0.104 0.000 0.819 10 E CB -0.083 29.645 29.700 0.046 0.000 0.745 10 E HN 0.394 nan 8.360 nan 0.000 0.477 11 Q N -0.774 119.101 119.800 0.124 0.000 2.488 11 Q HA -0.026 4.314 4.340 -0.000 0.000 0.211 11 Q C -0.425 175.341 176.000 -0.390 0.000 0.967 11 Q CA 0.550 56.284 55.803 -0.115 0.000 0.926 11 Q CB 0.141 28.784 28.738 -0.158 0.000 0.992 11 Q HN 0.324 nan 8.270 nan 0.000 0.506 12 Y N -2.213 118.129 120.300 0.070 0.000 2.446 12 Y HA 0.400 4.950 4.550 -0.000 0.000 0.338 12 Y C 0.850 176.685 175.900 -0.110 0.000 1.055 12 Y CA -0.540 57.506 58.100 -0.091 0.000 1.101 12 Y CB 1.115 39.416 38.460 -0.265 0.000 1.221 12 Y HN -0.190 nan 8.280 nan 0.000 0.460 13 L N 0.527 121.723 121.223 -0.045 0.000 2.513 13 L HA 0.310 4.649 4.340 -0.000 0.000 0.222 13 L C -0.199 176.699 176.870 0.047 0.000 1.096 13 L CA 1.279 56.134 54.840 0.024 0.000 0.857 13 L CB -0.761 41.301 42.059 0.004 0.000 1.026 13 L HN 0.853 nan 8.230 nan 0.000 0.469 14 H N -1.721 117.158 119.070 -0.318 0.000 2.974 14 H HA 0.675 5.231 4.556 -0.000 0.000 0.366 14 H C -1.961 173.048 175.328 -0.531 0.000 1.155 14 H CA -1.305 54.607 56.048 -0.227 0.000 1.186 14 H CB 1.691 31.323 29.762 -0.217 0.000 1.799 14 H HN 0.126 nan 8.280 nan 0.000 0.541 15 F N 2.173 121.792 119.950 -0.551 0.000 2.565 15 F HA 0.421 4.948 4.527 -0.000 0.000 0.313 15 F C -0.581 174.992 175.800 -0.379 0.000 1.091 15 F CA -0.623 57.195 58.000 -0.303 0.000 0.915 15 F CB 2.519 41.413 39.000 -0.177 0.000 1.208 15 F HN 0.514 nan 8.300 nan 0.000 0.453 16 Q N 3.922 123.724 119.800 0.002 0.000 2.275 16 Q HA 0.451 4.791 4.340 -0.000 0.000 0.258 16 Q C -2.937 173.083 176.000 0.033 0.000 0.960 16 Q CA -2.082 53.733 55.803 0.020 0.000 0.801 16 Q CB 2.516 31.301 28.738 0.078 0.000 1.302 16 Q HN 0.229 nan 8.270 nan 0.000 0.433 17 P HA 0.289 nan 4.420 nan 0.000 0.275 17 P C -0.919 176.359 177.300 -0.036 0.000 1.227 17 P CA 0.087 63.179 63.100 -0.013 0.000 0.781 17 P CB 0.740 32.434 31.700 -0.010 0.000 0.906 18 I N 0.840 121.345 120.570 -0.108 0.000 2.533 18 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 18 I C 0.151 176.189 176.117 -0.132 0.000 1.056 18 I CA -0.850 60.374 61.300 -0.127 0.000 1.057 18 I CB 2.181 40.035 38.000 -0.243 0.000 1.240 18 I HN 0.290 nan 8.210 nan 0.000 0.423 19 S N 2.872 118.555 115.700 -0.029 0.000 2.565 19 S HA 0.486 4.956 4.470 -0.000 0.000 0.274 19 S C 0.137 174.786 174.600 0.081 0.000 1.309 19 S CA -0.647 57.565 58.200 0.021 0.000 1.043 19 S CB 1.084 64.323 63.200 0.064 0.000 0.939 19 S HN 0.683 nan 8.310 nan 0.000 0.504 20 T N 1.182 115.817 114.554 0.136 0.000 2.874 20 T HA 0.581 4.931 4.350 -0.000 0.000 0.281 20 T C -0.078 174.899 174.700 0.463 0.000 0.994 20 T CA -0.954 61.317 62.100 0.285 0.000 1.015 20 T CB 0.430 69.466 68.868 0.281 0.000 1.028 20 T HN 0.760 nan 8.240 nan 0.000 0.523 21 R N -0.343 120.366 120.500 0.348 0.000 2.854 21 R HA 0.298 4.638 4.340 -0.000 0.000 0.271 21 R C 0.960 177.081 176.300 -0.297 0.000 0.996 21 R CA -1.058 55.124 56.100 0.137 0.000 0.961 21 R CB 1.251 31.617 30.300 0.110 0.000 1.182 21 R HN 0.856 nan 8.270 nan 0.000 0.479 22 W N 1.761 122.520 121.300 -0.901 0.000 2.302 22 W HA -0.295 4.365 4.660 -0.000 0.000 0.320 22 W C 1.164 177.464 176.519 -0.366 0.000 1.241 22 W CA 2.008 58.713 57.345 -1.067 0.000 1.264 22 W CB -0.071 29.015 29.460 -0.625 0.000 1.154 22 W HN 0.655 nan 8.180 nan 0.000 0.483 23 H N 1.392 120.327 119.070 -0.226 0.000 2.556 23 H HA 0.002 4.557 4.556 -0.000 0.000 0.268 23 H C 1.435 176.651 175.328 -0.187 0.000 0.996 23 H CA 1.265 57.183 56.048 -0.217 0.000 1.157 23 H CB -0.651 29.092 29.762 -0.032 0.000 1.355 23 H HN 0.082 nan 8.280 nan 0.000 0.597 24 D N -0.225 120.092 120.400 -0.139 0.000 2.149 24 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 24 D C 0.267 176.477 176.300 -0.150 0.000 0.990 24 D CA 0.806 54.734 54.000 -0.120 0.000 0.839 24 D CB -0.231 40.599 40.800 0.050 0.000 0.948 24 D HN 0.291 nan 8.370 nan 0.000 0.460 25 N N 1.746 120.334 118.700 -0.187 0.000 2.513 25 N HA 0.087 4.827 4.740 -0.000 0.000 0.268 25 N C -0.061 175.329 175.510 -0.200 0.000 1.180 25 N CA -0.064 52.880 53.050 -0.178 0.000 0.948 25 N CB 0.887 39.217 38.487 -0.262 0.000 1.083 25 N HN 0.179 nan 8.380 nan 0.000 0.455 26 D N -0.088 120.222 120.400 -0.151 0.000 2.539 26 D HA 0.137 4.777 4.640 -0.000 0.000 0.276 26 D C 1.507 177.695 176.300 -0.187 0.000 1.206 26 D CA -0.553 53.342 54.000 -0.175 0.000 1.081 26 D CB 0.225 40.916 40.800 -0.181 0.000 1.142 26 D HN 0.477 nan 8.370 nan 0.000 0.595 27 I N -3.092 117.317 120.570 -0.269 0.000 2.700 27 I HA -0.148 4.022 4.170 -0.000 0.000 0.261 27 I C 0.910 176.910 176.117 -0.194 0.000 1.219 27 I CA 0.921 62.061 61.300 -0.267 0.000 1.463 27 I CB -0.548 37.234 38.000 -0.363 0.000 1.092 27 I HN 0.144 nan 8.210 nan 0.000 0.452 28 Y N 2.033 122.291 120.300 -0.070 0.000 2.490 28 Y HA 0.404 4.954 4.550 -0.000 0.000 0.281 28 Y C 2.046 177.842 175.900 -0.174 0.000 1.174 28 Y CA -0.239 57.817 58.100 -0.073 0.000 1.295 28 Y CB -0.096 38.354 38.460 -0.017 0.000 1.062 28 Y HN 0.405 nan 8.280 nan 0.000 0.522 29 G N -1.071 107.669 108.800 -0.099 0.000 2.179 29 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.220 29 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.220 29 G C -0.013 174.647 174.900 -0.399 0.000 0.990 29 G CA -0.165 44.773 45.100 -0.270 0.000 0.646 29 G HN 0.389 nan 8.290 nan 0.000 0.517 30 H N -0.606 118.483 119.070 0.031 0.000 2.670 30 H HA 0.554 5.110 4.556 -0.000 0.000 0.361 30 H C 0.392 175.737 175.328 0.028 0.000 1.169 30 H CA -0.596 55.478 56.048 0.043 0.000 1.198 30 H CB 1.724 31.526 29.762 0.066 0.000 1.700 30 H HN 0.071 nan 8.280 nan 0.000 0.542 31 V N 2.675 122.718 119.914 0.215 0.000 2.644 31 V HA -0.146 3.974 4.120 -0.000 0.000 0.305 31 V C 1.215 177.394 176.094 0.142 0.000 1.053 31 V CA 0.238 62.618 62.300 0.134 0.000 1.186 31 V CB -0.249 31.657 31.823 0.138 0.000 0.895 31 V HN 0.668 nan 8.190 nan 0.000 0.490 32 N N 5.039 123.747 118.700 0.013 0.000 2.454 32 N HA -0.022 4.718 4.740 -0.000 0.000 0.254 32 N C 1.389 176.908 175.510 0.015 0.000 1.228 32 N CA 0.053 53.082 53.050 -0.034 0.000 0.900 32 N CB 0.545 38.957 38.487 -0.125 0.000 1.089 32 N HN 0.839 nan 8.380 nan 0.000 0.449 33 N N 2.941 121.557 118.700 -0.141 0.000 2.205 33 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 33 N C 1.452 176.946 175.510 -0.027 0.000 1.015 33 N CA 1.093 53.948 53.050 -0.324 0.000 0.862 33 N CB -0.372 37.681 38.487 -0.723 0.000 0.986 33 N HN 0.264 nan 8.380 nan 0.000 0.429 34 V N 1.524 121.428 119.914 -0.016 0.000 2.427 34 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 34 V C 2.336 178.406 176.094 -0.039 0.000 1.051 34 V CA 2.011 64.338 62.300 0.044 0.000 1.048 34 V CB -1.001 30.797 31.823 -0.042 0.000 0.666 34 V HN 0.413 nan 8.190 nan 0.000 0.456 35 T N -0.908 113.549 114.554 -0.162 0.000 2.915 35 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 35 T C 1.709 175.915 174.700 -0.823 0.000 1.071 35 T CA 1.287 63.113 62.100 -0.456 0.000 1.132 35 T CB -0.376 68.205 68.868 -0.479 0.000 0.878 35 T HN 0.467 nan 8.240 nan 0.000 0.479 36 Y N 0.115 119.996 120.300 -0.698 0.000 2.333 36 Y HA -0.063 4.487 4.550 -0.000 0.000 0.290 36 Y C 1.952 177.241 175.900 -1.018 0.000 1.144 36 Y CA 0.357 58.010 58.100 -0.746 0.000 1.228 36 Y CB -0.749 37.390 38.460 -0.535 0.000 0.985 36 Y HN 0.347 nan 8.280 nan 0.000 0.542 37 Y N -1.364 118.570 120.300 -0.611 0.000 2.263 37 Y HA -0.105 4.445 4.550 -0.000 0.000 0.292 37 Y C 2.521 178.209 175.900 -0.353 0.000 1.130 37 Y CA 0.661 58.379 58.100 -0.637 0.000 1.179 37 Y CB -0.664 37.560 38.460 -0.393 0.000 0.998 37 Y HN 0.052 nan 8.280 nan 0.000 0.532 38 A N 0.390 123.096 122.820 -0.189 0.000 1.917 38 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 38 A C 1.855 179.440 177.584 0.003 0.000 1.182 38 A CA 1.858 53.812 52.037 -0.139 0.000 0.633 38 A CB -1.181 17.689 19.000 -0.217 0.000 0.819 38 A HN 0.418 nan 8.150 nan 0.000 0.448 39 F N -1.024 118.907 119.950 -0.031 0.000 2.134 39 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 39 F C 2.103 178.020 175.800 0.194 0.000 1.097 39 F CA 0.316 58.343 58.000 0.045 0.000 1.264 39 F CB -1.302 37.699 39.000 0.002 0.000 1.001 39 F HN 0.199 nan 8.300 nan 0.000 0.479 40 F N 0.733 120.752 119.950 0.115 0.000 2.075 40 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 40 F C 2.378 178.148 175.800 -0.050 0.000 1.113 40 F CA 1.196 59.218 58.000 0.037 0.000 1.218 40 F CB -1.387 37.571 39.000 -0.071 0.000 0.984 40 F HN -0.027 nan 8.300 nan 0.000 0.472 41 D N -0.616 119.819 120.400 0.059 0.000 2.149 41 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 41 D C 2.276 178.635 176.300 0.099 0.000 0.990 41 D CA 1.635 55.622 54.000 -0.021 0.000 0.839 41 D CB -0.353 40.428 40.800 -0.032 0.000 0.948 41 D HN 0.165 nan 8.370 nan 0.000 0.460 42 T N -0.306 114.333 114.554 0.142 0.000 2.770 42 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 42 T C 1.906 176.702 174.700 0.160 0.000 1.039 42 T CA 1.305 63.496 62.100 0.152 0.000 1.142 42 T CB -0.219 68.758 68.868 0.182 0.000 0.868 42 T HN 0.167 nan 8.240 nan 0.000 0.435 43 A N 0.783 123.706 122.820 0.172 0.000 1.898 43 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 43 A C 2.540 180.212 177.584 0.147 0.000 1.181 43 A CA 1.197 53.330 52.037 0.159 0.000 0.620 43 A CB -0.918 18.164 19.000 0.137 0.000 0.819 43 A HN 0.337 nan 8.150 nan 0.000 0.442 44 V N 0.979 120.951 119.914 0.097 0.000 2.283 44 V HA -0.218 3.901 4.120 -0.000 0.000 0.243 44 V C 2.222 178.418 176.094 0.171 0.000 1.039 44 V CA 2.032 64.332 62.300 0.000 0.000 1.016 44 V CB -0.859 30.854 31.823 -0.183 0.000 0.650 44 V HN 0.558 nan 8.190 nan 0.000 0.449 45 N N -0.103 118.719 118.700 0.202 0.000 2.289 45 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 45 N C 1.841 177.458 175.510 0.178 0.000 1.016 45 N CA 1.762 54.945 53.050 0.221 0.000 0.872 45 N CB -0.350 38.260 38.487 0.204 0.000 0.973 45 N HN 0.455 nan 8.380 nan 0.000 0.433 46 T N 0.520 115.178 114.554 0.174 0.000 2.708 46 T HA -0.167 4.182 4.350 -0.000 0.000 0.266 46 T C 1.725 176.520 174.700 0.159 0.000 1.037 46 T CA 0.929 63.124 62.100 0.158 0.000 1.146 46 T CB -0.461 68.511 68.868 0.174 0.000 0.865 46 T HN 0.277 nan 8.240 nan 0.000 0.435 47 Y N 1.277 121.621 120.300 0.073 0.000 2.165 47 Y HA -0.137 4.412 4.550 -0.000 0.000 0.286 47 Y C 1.995 177.910 175.900 0.025 0.000 1.155 47 Y CA 0.993 59.096 58.100 0.004 0.000 1.164 47 Y CB -0.466 37.948 38.460 -0.076 0.000 0.978 47 Y HN 0.047 nan 8.280 nan 0.000 0.513 48 L N 0.019 121.315 121.223 0.122 0.000 2.046 48 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 48 L C 2.303 179.167 176.870 -0.011 0.000 1.077 48 L CA 1.620 56.507 54.840 0.078 0.000 0.747 48 L CB -0.859 41.348 42.059 0.247 0.000 0.896 48 L HN 0.307 nan 8.230 nan 0.000 0.432 49 I N -1.230 119.353 120.570 0.021 0.000 2.163 49 I HA -0.255 3.914 4.170 -0.000 0.000 0.240 49 I C 2.292 178.380 176.117 -0.049 0.000 1.081 49 I CA 1.174 62.476 61.300 0.003 0.000 1.353 49 I CB -0.312 37.711 38.000 0.037 0.000 1.054 49 I HN 0.271 nan 8.210 nan 0.000 0.407 50 E N 0.250 120.407 120.200 -0.071 0.000 2.072 50 E HA -0.216 4.134 4.350 -0.000 0.000 0.190 50 E C 2.142 178.647 176.600 -0.158 0.000 0.982 50 E CA 0.934 57.285 56.400 -0.081 0.000 0.803 50 E CB 0.101 29.782 29.700 -0.033 0.000 0.755 50 E HN 0.205 nan 8.360 nan 0.000 0.453 51 R N -0.510 119.791 120.500 -0.332 0.000 2.250 51 R HA 0.085 4.425 4.340 -0.000 0.000 0.194 51 R C 1.722 177.835 176.300 -0.312 0.000 0.927 51 R CA 1.035 56.898 56.100 -0.396 0.000 1.052 51 R CB 0.091 29.934 30.300 -0.761 0.000 1.055 51 R HN 0.108 nan 8.270 nan 0.000 0.537 52 G N -1.085 107.537 108.800 -0.297 0.000 3.088 52 G HA2 0.223 4.183 3.960 -0.000 0.000 0.217 52 G HA3 0.223 4.183 3.960 -0.000 0.000 0.217 52 G C 0.780 175.620 174.900 -0.100 0.000 1.159 52 G CA 0.092 45.093 45.100 -0.166 0.000 0.760 52 G HN 0.554 nan 8.290 nan 0.000 0.550 53 G N -0.201 108.546 108.800 -0.088 0.000 2.179 53 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 53 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 53 G C 0.417 175.301 174.900 -0.027 0.000 1.010 53 G CA 0.301 45.371 45.100 -0.050 0.000 0.736 53 G HN 0.854 nan 8.290 nan 0.000 0.513 54 L N 0.987 122.201 121.223 -0.014 0.000 2.578 54 L HA 0.460 4.799 4.340 -0.000 0.000 0.279 54 L C 0.164 177.049 176.870 0.025 0.000 1.227 54 L CA 0.034 54.886 54.840 0.021 0.000 0.900 54 L CB 0.852 42.952 42.059 0.068 0.000 1.144 54 L HN 0.215 nan 8.230 nan 0.000 0.496 55 D N 4.907 125.323 120.400 0.027 0.000 2.473 55 D HA 0.134 4.774 4.640 -0.000 0.000 0.226 55 D C 1.040 177.362 176.300 0.035 0.000 1.089 55 D CA -0.302 53.713 54.000 0.026 0.000 0.883 55 D CB 0.369 41.179 40.800 0.016 0.000 1.029 55 D HN 0.601 nan 8.370 nan 0.000 0.517 56 I N 0.595 121.190 120.570 0.041 0.000 3.059 56 I HA 0.018 4.188 4.170 -0.000 0.000 0.270 56 I C 1.853 177.992 176.117 0.036 0.000 1.238 56 I CA 0.609 61.937 61.300 0.046 0.000 1.478 56 I CB -0.214 37.819 38.000 0.055 0.000 1.097 56 I HN 0.256 nan 8.210 nan 0.000 0.455 57 Q N 2.051 121.869 119.800 0.030 0.000 2.089 57 Q HA 0.225 4.565 4.340 -0.000 0.000 0.195 57 Q C 2.109 178.122 176.000 0.022 0.000 0.963 57 Q CA 1.403 57.221 55.803 0.025 0.000 0.834 57 Q CB -0.964 27.787 28.738 0.022 0.000 0.906 57 Q HN 0.702 nan 8.270 nan 0.000 0.452 58 G N -0.686 108.126 108.800 0.021 0.000 4.008 58 G HA2 0.460 4.420 3.960 -0.000 0.000 0.278 58 G HA3 0.460 4.420 3.960 -0.000 0.000 0.278 58 G C 0.639 175.550 174.900 0.018 0.000 1.021 58 G CA 0.493 45.603 45.100 0.018 0.000 0.833 58 G HN 0.777 nan 8.290 nan 0.000 0.454 59 G N -0.249 108.564 108.800 0.022 0.000 2.491 59 G HA2 0.403 4.363 3.960 -0.000 0.000 0.238 59 G HA3 0.403 4.363 3.960 -0.000 0.000 0.238 59 G C 0.757 175.672 174.900 0.025 0.000 1.277 59 G CA 0.626 45.740 45.100 0.023 0.000 0.851 59 G HN 0.349 nan 8.290 nan 0.000 0.573 60 E N 0.368 120.580 120.200 0.021 0.000 2.285 60 E HA 0.246 4.596 4.350 -0.000 0.000 0.194 60 E C 0.859 177.480 176.600 0.034 0.000 0.997 60 E CA 0.732 57.146 56.400 0.023 0.000 0.845 60 E CB 0.152 29.861 29.700 0.016 0.000 0.782 60 E HN 0.402 nan 8.360 nan 0.000 0.491 61 V N 1.447 121.388 119.914 0.044 0.000 2.540 61 V HA 0.572 4.692 4.120 -0.000 0.000 0.302 61 V C -0.140 176.022 176.094 0.113 0.000 1.035 61 V CA -0.612 61.734 62.300 0.077 0.000 0.873 61 V CB 1.494 33.354 31.823 0.063 0.000 0.992 61 V HN 0.592 nan 8.190 nan 0.000 0.428 62 I N 1.440 122.086 120.570 0.128 0.000 2.828 62 I HA 0.943 5.113 4.170 -0.000 0.000 0.302 62 I C 0.158 176.297 176.117 0.037 0.000 1.101 62 I CA -0.776 60.585 61.300 0.102 0.000 1.031 62 I CB 2.487 40.508 38.000 0.036 0.000 1.231 62 I HN 0.648 nan 8.210 nan 0.000 0.427 63 G N 5.396 114.077 108.800 -0.199 0.000 2.332 63 G HA2 0.613 4.573 3.960 -0.000 0.000 0.310 63 G HA3 0.613 4.573 3.960 -0.000 0.000 0.310 63 G C -0.895 173.671 174.900 -0.556 0.000 1.123 63 G CA -0.659 43.880 45.100 -0.936 0.000 0.873 63 G HN 0.580 nan 8.290 nan 0.000 0.460 64 L N 2.184 123.215 121.223 -0.320 0.000 2.346 64 L HA 0.384 4.724 4.340 -0.000 0.000 0.274 64 L C -0.117 176.855 176.870 0.170 0.000 1.007 64 L CA -1.206 53.617 54.840 -0.027 0.000 0.818 64 L CB 2.351 44.396 42.059 -0.024 0.000 1.284 64 L HN 0.157 nan 8.230 nan 0.000 0.424 65 V N 3.470 123.526 119.914 0.236 0.000 2.455 65 V HA 0.030 4.149 4.120 -0.000 0.000 0.273 65 V C 0.897 177.077 176.094 0.143 0.000 1.045 65 V CA -0.069 62.391 62.300 0.267 0.000 0.976 65 V CB 1.391 33.311 31.823 0.162 0.000 0.993 65 V HN 0.702 nan 8.190 nan 0.000 0.475 66 V N 1.851 121.850 119.914 0.141 0.000 3.635 66 V HA 0.424 4.544 4.120 -0.000 0.000 0.266 66 V C 0.549 176.688 176.094 0.075 0.000 1.316 66 V CA 0.795 63.143 62.300 0.080 0.000 1.060 66 V CB 0.356 32.212 31.823 0.055 0.000 0.820 66 V HN 0.861 nan 8.190 nan 0.000 0.447 67 S N 0.223 115.994 115.700 0.119 0.000 2.567 67 S HA 0.804 5.274 4.470 -0.000 0.000 0.270 67 S C -0.670 174.047 174.600 0.193 0.000 1.152 67 S CA 0.168 58.433 58.200 0.107 0.000 0.835 67 S CB 1.796 65.047 63.200 0.085 0.000 1.115 67 S HN 1.673 nan 8.310 nan 0.000 0.459 68 S N 0.037 115.837 115.700 0.167 0.000 2.565 68 S HA 0.936 5.406 4.470 -0.000 0.000 0.269 68 S C -0.866 173.900 174.600 0.277 0.000 1.153 68 S CA -0.256 58.123 58.200 0.299 0.000 0.835 68 S CB 1.188 64.534 63.200 0.245 0.000 1.122 68 S HN 2.204 nan 8.310 nan 0.000 0.462 69 S N -0.514 115.439 115.700 0.422 0.000 2.588 69 S HA 0.853 5.323 4.470 -0.000 0.000 0.269 69 S C -1.183 173.607 174.600 0.317 0.000 1.157 69 S CA -0.899 57.509 58.200 0.348 0.000 0.824 69 S CB 1.217 64.523 63.200 0.178 0.000 1.126 69 S HN 1.673 nan 8.310 nan 0.000 0.464 70 C N 1.214 120.564 119.300 0.083 0.000 2.985 70 C HA 0.752 5.212 4.460 -0.000 0.000 0.332 70 C C -2.069 172.605 174.990 -0.526 0.000 1.164 70 C CA -0.302 58.528 59.018 -0.314 0.000 1.347 70 C CB 1.052 28.278 27.740 -0.856 0.000 1.764 70 C HN 0.983 nan 8.230 nan 0.000 0.489 71 D N 2.668 122.672 120.400 -0.659 0.000 2.362 71 D HA 0.478 5.117 4.640 -0.000 0.000 0.247 71 D C -1.394 174.156 176.300 -1.251 0.000 1.050 71 D CA 0.077 53.649 54.000 -0.713 0.000 0.839 71 D CB 1.361 41.903 40.800 -0.430 0.000 1.283 71 D HN 0.525 nan 8.370 nan 0.000 0.477 72 Y N 1.227 121.034 120.300 -0.822 0.000 2.328 72 Y HA 0.303 4.853 4.550 -0.000 0.000 0.336 72 Y C 0.594 176.114 175.900 -0.634 0.000 0.960 72 Y CA -0.784 56.858 58.100 -0.763 0.000 1.134 72 Y CB 0.960 39.089 38.460 -0.552 0.000 1.166 72 Y HN 0.322 nan 8.280 nan 0.000 0.464 73 F N 0.697 120.668 119.950 0.036 0.000 2.553 73 F HA 0.565 5.092 4.527 -0.000 0.000 0.282 73 F C 0.993 176.800 175.800 0.012 0.000 1.089 73 F CA 0.051 58.061 58.000 0.017 0.000 1.411 73 F CB 0.472 39.474 39.000 0.002 0.000 1.125 73 F HN 0.466 nan 8.300 nan 0.000 0.610 74 A N 0.539 123.464 122.820 0.174 0.000 2.549 74 A HA 0.659 4.979 4.320 -0.000 0.000 0.297 74 A C -2.780 174.830 177.584 0.045 0.000 1.061 74 A CA -1.414 50.674 52.037 0.084 0.000 0.690 74 A CB 0.748 19.808 19.000 0.100 0.000 1.287 74 A HN -0.134 nan 8.150 nan 0.000 0.402 75 P HA 0.544 nan 4.420 nan 0.000 0.281 75 P C -0.407 176.880 177.300 -0.023 0.000 1.249 75 P CA -0.242 62.764 63.100 -0.157 0.000 0.810 75 P CB 1.374 32.630 31.700 -0.738 0.000 1.008 76 V N -1.989 117.993 119.914 0.113 0.000 2.960 76 V HA 0.978 5.098 4.120 -0.000 0.000 0.315 76 V C -0.580 175.651 176.094 0.227 0.000 1.087 76 V CA -1.335 61.050 62.300 0.141 0.000 0.982 76 V CB 1.357 33.239 31.823 0.098 0.000 1.039 76 V HN 0.809 nan 8.190 nan 0.000 0.437 77 A N 2.248 125.181 122.820 0.187 0.000 2.449 77 A HA 0.785 5.105 4.320 -0.000 0.000 0.302 77 A C -0.914 176.748 177.584 0.130 0.000 1.048 77 A CA -0.671 51.475 52.037 0.181 0.000 0.708 77 A CB 1.431 20.530 19.000 0.165 0.000 1.274 77 A HN 1.467 nan 8.150 nan 0.000 0.410 78 F N 3.854 123.808 119.950 0.007 0.000 2.607 78 F HA 0.413 4.940 4.527 -0.000 0.000 0.374 78 F C -1.518 174.296 175.800 0.022 0.000 1.104 78 F CA -0.758 57.251 58.000 0.013 0.000 1.296 78 F CB 1.047 40.047 39.000 0.001 0.000 1.085 78 F HN 0.337 nan 8.300 nan 0.000 0.584 79 P HA 0.073 nan 4.420 nan 0.000 0.269 79 P C -0.877 176.171 177.300 -0.421 0.000 1.478 79 P CA 0.003 62.362 63.100 -1.235 0.000 1.045 79 P CB 0.221 31.248 31.700 -1.121 0.000 1.512 80 Q N 0.939 120.615 119.800 -0.206 0.000 2.414 80 Q HA 0.069 4.409 4.340 -0.000 0.000 0.288 80 Q C 0.244 176.189 176.000 -0.091 0.000 1.086 80 Q CA 0.561 56.301 55.803 -0.105 0.000 0.943 80 Q CB 0.564 29.279 28.738 -0.038 0.000 1.282 80 Q HN 0.201 nan 8.270 nan 0.000 0.438 81 R N 1.862 122.317 120.500 -0.075 0.000 2.312 81 R HA 0.487 4.827 4.340 -0.000 0.000 0.311 81 R C -0.351 175.906 176.300 -0.072 0.000 1.004 81 R CA -0.453 55.605 56.100 -0.071 0.000 0.902 81 R CB 0.439 30.706 30.300 -0.055 0.000 1.073 81 R HN 0.496 nan 8.270 nan 0.000 0.457 82 I N -1.630 118.871 120.570 -0.114 0.000 2.934 82 I HA 0.542 4.712 4.170 -0.000 0.000 0.306 82 I C -0.314 175.740 176.117 -0.105 0.000 1.110 82 I CA -0.792 60.431 61.300 -0.128 0.000 1.019 82 I CB 2.212 40.060 38.000 -0.252 0.000 1.227 82 I HN 0.644 nan 8.210 nan 0.000 0.434 86 L N 1.218 122.323 121.223 -0.196 0.000 2.436 86 L HA 0.998 5.338 4.340 -0.000 0.000 0.268 86 L C -0.277 176.616 176.870 0.037 0.000 0.974 86 L CA -0.726 54.103 54.840 -0.018 0.000 0.826 86 L CB 1.921 43.929 42.059 -0.084 0.000 1.291 86 L HN 0.995 nan 8.230 nan 0.000 0.406 87 R N 3.038 123.581 120.500 0.071 0.000 2.855 87 R HA 0.898 5.238 4.340 -0.000 0.000 0.266 87 R C -1.836 174.448 176.300 -0.028 0.000 1.034 87 R CA -1.046 55.029 56.100 -0.041 0.000 0.944 87 R CB 1.745 31.964 30.300 -0.135 0.000 1.219 87 R HN 0.290 nan 8.270 nan 0.000 0.474 88 V N 1.570 121.447 119.914 -0.061 0.000 2.384 88 V HA 0.517 4.637 4.120 -0.000 0.000 0.287 88 V C 0.549 176.580 176.094 -0.106 0.000 1.020 88 V CA 0.019 62.265 62.300 -0.090 0.000 0.850 88 V CB 0.987 32.754 31.823 -0.093 0.000 0.987 88 V HN 1.035 nan 8.190 nan 0.000 0.436 89 A N 5.505 128.251 122.820 -0.122 0.000 1.991 89 A HA 0.490 4.810 4.320 -0.000 0.000 0.217 89 A C 1.449 178.975 177.584 -0.098 0.000 1.487 89 A CA 1.004 52.980 52.037 -0.101 0.000 0.603 89 A CB -0.285 18.661 19.000 -0.090 0.000 1.112 89 A HN 0.888 nan 8.150 nan 0.000 0.492 90 R N -0.615 119.820 120.500 -0.107 0.000 2.349 90 R HA 0.657 4.997 4.340 -0.000 0.000 0.299 90 R C -1.042 175.194 176.300 -0.108 0.000 1.027 90 R CA -0.289 55.757 56.100 -0.089 0.000 0.958 90 R CB 0.142 30.399 30.300 -0.070 0.000 1.047 90 R HN 0.784 nan 8.270 nan 0.000 0.468 91 L N 2.606 123.784 121.223 -0.075 0.000 2.353 91 L HA 0.692 5.032 4.340 -0.000 0.000 0.270 91 L C 0.554 177.404 176.870 -0.034 0.000 1.003 91 L CA -0.494 54.308 54.840 -0.062 0.000 0.862 91 L CB 1.538 43.567 42.059 -0.051 0.000 1.221 91 L HN 0.885 nan 8.230 nan 0.000 0.430 92 G N 2.528 111.316 108.800 -0.020 0.000 2.543 92 G HA2 0.094 4.054 3.960 -0.000 0.000 0.267 92 G HA3 0.094 4.054 3.960 -0.000 0.000 0.267 92 G C 0.503 175.409 174.900 0.011 0.000 1.406 92 G CA -0.165 44.933 45.100 -0.004 0.000 1.048 92 G HN 0.611 nan 8.290 nan 0.000 0.548 93 N N -0.863 117.846 118.700 0.016 0.000 2.171 93 N HA -0.123 4.616 4.740 -0.000 0.000 0.184 93 N C 1.829 177.365 175.510 0.044 0.000 1.021 93 N CA 1.790 54.852 53.050 0.020 0.000 0.854 93 N CB 0.111 38.607 38.487 0.015 0.000 0.994 93 N HN 0.392 nan 8.380 nan 0.000 0.426 94 S N -1.157 114.586 115.700 0.071 0.000 2.666 94 S HA 0.198 4.668 4.470 -0.000 0.000 0.239 94 S C 0.245 174.970 174.600 0.207 0.000 1.031 94 S CA -0.559 57.719 58.200 0.131 0.000 1.015 94 S CB 0.185 63.443 63.200 0.097 0.000 0.981 94 S HN 0.288 nan 8.310 nan 0.000 0.547 95 S N 0.025 115.812 115.700 0.146 0.000 2.627 95 S HA 0.850 5.320 4.470 -0.000 0.000 0.283 95 S C -1.168 173.468 174.600 0.059 0.000 1.127 95 S CA -0.659 57.605 58.200 0.107 0.000 0.863 95 S CB 1.878 65.097 63.200 0.032 0.000 1.121 95 S HN 0.759 nan 8.310 nan 0.000 0.479 96 V N 0.846 120.736 119.914 -0.040 0.000 3.012 96 V HA 0.610 4.730 4.120 -0.000 0.000 0.307 96 V C -1.703 174.124 176.094 -0.444 0.000 1.166 96 V CA -0.437 61.728 62.300 -0.226 0.000 0.974 96 V CB 2.096 33.773 31.823 -0.244 0.000 1.040 96 V HN 1.107 nan 8.190 nan 0.000 0.428 97 Q N 4.049 123.592 119.800 -0.428 0.000 2.348 97 Q HA 0.508 4.848 4.340 -0.000 0.000 0.265 97 Q C -1.881 173.835 176.000 -0.473 0.000 0.998 97 Q CA -0.538 55.033 55.803 -0.386 0.000 0.831 97 Q CB 1.362 29.988 28.738 -0.187 0.000 1.251 97 Q HN 0.770 nan 8.270 nan 0.000 0.456 98 Y N 1.632 121.698 120.300 -0.390 0.000 2.310 98 Y HA 0.321 4.871 4.550 -0.000 0.000 0.326 98 Y C 0.042 175.789 175.900 -0.255 0.000 1.151 98 Y CA -0.598 57.272 58.100 -0.383 0.000 1.195 98 Y CB 1.272 39.339 38.460 -0.655 0.000 1.210 98 Y HN 0.541 nan 8.280 nan 0.000 0.483 99 E N 1.937 122.139 120.200 0.004 0.000 2.187 99 E HA 0.671 5.020 4.350 -0.000 0.000 0.268 99 E C -1.523 175.139 176.600 0.104 0.000 0.896 99 E CA -0.518 55.901 56.400 0.032 0.000 0.766 99 E CB 1.347 31.069 29.700 0.037 0.000 1.142 99 E HN 0.350 nan 8.360 nan 0.000 0.408 100 L N 1.410 122.596 121.223 -0.062 0.000 2.371 100 L HA 0.993 5.333 4.340 -0.000 0.000 0.262 100 L C -0.538 176.150 176.870 -0.305 0.000 1.006 100 L CA -0.867 53.812 54.840 -0.268 0.000 0.818 100 L CB 1.323 42.954 42.059 -0.713 0.000 1.354 100 L HN 0.796 nan 8.230 nan 0.000 0.415 101 A N 1.370 123.901 122.820 -0.483 0.000 2.547 101 A HA 0.826 5.146 4.320 -0.000 0.000 0.297 101 A C -1.456 175.807 177.584 -0.535 0.000 1.056 101 A CA -0.432 51.277 52.037 -0.546 0.000 0.688 101 A CB 1.646 20.121 19.000 -0.875 0.000 1.282 101 A HN 1.053 nan 8.150 nan 0.000 0.400 102 L N 1.767 122.736 121.223 -0.423 0.000 2.295 102 L HA 0.894 5.234 4.340 -0.000 0.000 0.285 102 L C -1.779 174.779 176.870 -0.520 0.000 1.035 102 L CA -0.521 54.149 54.840 -0.283 0.000 0.806 102 L CB 0.756 42.812 42.059 -0.005 0.000 1.214 102 L HN 0.611 nan 8.230 nan 0.000 0.426 103 F N 4.354 124.316 119.950 0.019 0.000 2.540 103 F HA 0.471 4.998 4.527 -0.000 0.000 0.317 103 F C -0.262 175.535 175.800 -0.005 0.000 1.104 103 F CA -0.601 57.414 58.000 0.025 0.000 0.913 103 F CB 1.788 40.805 39.000 0.028 0.000 1.170 103 F HN 0.259 nan 8.300 nan 0.000 0.450 104 L N 2.358 123.682 121.223 0.169 0.000 2.416 104 L HA 0.127 4.467 4.340 -0.000 0.000 0.272 104 L C 0.820 177.739 176.870 0.082 0.000 1.161 104 L CA -0.188 54.703 54.840 0.085 0.000 0.845 104 L CB 0.264 42.361 42.059 0.063 0.000 1.119 104 L HN 0.581 nan 8.230 nan 0.000 0.464 105 E N 2.593 122.809 120.200 0.027 0.000 3.131 105 E HA -0.180 4.170 4.350 -0.000 0.000 0.258 105 E C 1.095 177.680 176.600 -0.025 0.000 0.901 105 E CA 1.001 57.396 56.400 -0.010 0.000 0.964 105 E CB 0.112 29.796 29.700 -0.027 0.000 0.903 105 E HN 0.903 nan 8.360 nan 0.000 0.537 106 G N 3.632 112.389 108.800 -0.071 0.000 2.166 106 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.260 106 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.260 106 G C 0.185 175.044 174.900 -0.069 0.000 0.986 106 G CA 0.567 45.608 45.100 -0.098 0.000 0.683 106 G HN 0.562 nan 8.290 nan 0.000 0.527 107 Q N -0.874 118.914 119.800 -0.019 0.000 2.230 107 Q HA 0.537 4.876 4.340 -0.000 0.000 0.248 107 Q C 1.494 177.511 176.000 0.029 0.000 0.915 107 Q CA -0.706 55.116 55.803 0.032 0.000 0.900 107 Q CB 1.257 30.054 28.738 0.099 0.000 1.229 107 Q HN 0.134 nan 8.270 nan 0.000 0.439 108 R N 0.405 120.926 120.500 0.036 0.000 2.080 108 R HA -0.006 4.334 4.340 -0.000 0.000 0.222 108 R C 0.222 176.643 176.300 0.202 0.000 1.107 108 R CA 0.660 56.774 56.100 0.024 0.000 0.980 108 R CB 0.244 30.547 30.300 0.006 0.000 0.879 108 R HN 0.541 nan 8.270 nan 0.000 0.439 109 E N -0.019 120.313 120.200 0.221 0.000 2.259 109 E HA 0.632 4.982 4.350 -0.000 0.000 0.281 109 E C -0.128 176.647 176.600 0.293 0.000 1.027 109 E CA -0.074 56.461 56.400 0.225 0.000 0.838 109 E CB 1.440 31.190 29.700 0.083 0.000 1.066 109 E HN 0.644 nan 8.360 nan 0.000 0.401 110 A N 1.683 124.604 122.820 0.170 0.000 2.498 110 A HA 0.078 4.398 4.320 -0.000 0.000 0.239 110 A C 1.538 179.151 177.584 0.048 0.000 1.068 110 A CA -0.254 51.632 52.037 -0.251 0.000 0.766 110 A CB -0.048 18.730 19.000 -0.371 0.000 1.003 110 A HN 0.990 nan 8.150 nan 0.000 0.497 111 C N 1.552 120.872 119.300 0.033 0.000 2.457 111 C HA 0.394 4.854 4.460 -0.000 0.000 0.278 111 C C 1.492 176.645 174.990 0.271 0.000 1.309 111 C CA 1.240 60.371 59.018 0.189 0.000 1.735 111 C CB -1.274 26.561 27.740 0.158 0.000 1.992 111 C HN 1.049 nan 8.230 nan 0.000 0.493 112 A N -1.049 121.867 122.820 0.160 0.000 2.604 112 A HA 0.780 5.100 4.320 -0.000 0.000 0.295 112 A C -1.428 176.143 177.584 -0.022 0.000 1.067 112 A CA 0.285 52.247 52.037 -0.125 0.000 0.683 112 A CB 0.725 19.663 19.000 -0.103 0.000 1.281 112 A HN 0.710 nan 8.150 nan 0.000 0.407 113 A N 0.211 122.967 122.820 -0.106 0.000 2.488 113 A HA 0.957 5.277 4.320 -0.000 0.000 0.298 113 A C -0.028 177.558 177.584 0.004 0.000 1.044 113 A CA 0.175 52.244 52.037 0.054 0.000 0.693 113 A CB 1.389 20.564 19.000 0.292 0.000 1.272 113 A HN 2.514 nan 8.150 nan 0.000 0.402 114 G N 0.479 109.309 108.800 0.049 0.000 2.753 114 G HA2 0.733 4.693 3.960 -0.000 0.000 0.303 114 G HA3 0.733 4.693 3.960 -0.000 0.000 0.303 114 G C -1.253 173.645 174.900 -0.005 0.000 1.242 114 G CA -0.653 44.506 45.100 0.099 0.000 0.810 114 G HN 0.781 nan 8.290 nan 0.000 0.515 115 R N -1.250 119.337 120.500 0.145 0.000 2.643 115 R HA 0.635 4.975 4.340 -0.000 0.000 0.269 115 R C -1.478 175.048 176.300 0.377 0.000 1.037 115 R CA -0.642 55.540 56.100 0.135 0.000 0.894 115 R CB 2.287 32.655 30.300 0.114 0.000 1.238 115 R HN 0.744 nan 8.270 nan 0.000 0.459 116 F N -1.527 118.491 119.950 0.113 0.000 2.741 116 F HA 0.757 5.284 4.527 -0.000 0.000 0.313 116 F C -1.802 174.076 175.800 0.131 0.000 1.153 116 F CA -1.150 56.938 58.000 0.147 0.000 0.931 116 F CB 1.173 40.288 39.000 0.191 0.000 1.335 116 F HN 0.118 nan 8.300 nan 0.000 0.460 117 V N 1.375 121.372 119.914 0.140 0.000 2.444 117 V HA 0.370 4.490 4.120 -0.000 0.000 0.294 117 V C -0.827 175.344 176.094 0.127 0.000 1.022 117 V CA -0.457 61.834 62.300 -0.015 0.000 0.850 117 V CB 1.285 33.122 31.823 0.024 0.000 0.992 117 V HN 0.868 nan 8.190 nan 0.000 0.426 118 H N 2.412 121.446 119.070 -0.061 0.000 2.502 118 H HA 0.597 5.153 4.556 -0.000 0.000 0.327 118 H C -0.708 174.463 175.328 -0.263 0.000 1.099 118 H CA -0.659 55.298 56.048 -0.152 0.000 1.323 118 H CB 1.964 31.538 29.762 -0.314 0.000 1.450 118 H HN 0.439 nan 8.280 nan 0.000 0.502 119 V N 5.557 125.391 119.914 -0.133 0.000 2.417 119 V HA 0.129 4.249 4.120 -0.000 0.000 0.291 119 V C -0.503 175.415 176.094 -0.293 0.000 1.024 119 V CA -0.581 61.644 62.300 -0.125 0.000 0.861 119 V CB 0.674 32.482 31.823 -0.025 0.000 0.985 119 V HN 0.553 nan 8.190 nan 0.000 0.436 120 F N 4.943 124.902 119.950 0.015 0.000 2.427 120 F HA 0.593 5.120 4.527 -0.000 0.000 0.352 120 F C 0.410 176.208 175.800 -0.004 0.000 1.100 120 F CA -0.228 57.764 58.000 -0.014 0.000 1.191 120 F CB 1.410 40.404 39.000 -0.011 0.000 1.128 120 F HN 0.408 nan 8.300 nan 0.000 0.533 121 V N -0.430 119.562 119.914 0.131 0.000 3.130 121 V HA 0.565 4.685 4.120 -0.000 0.000 0.310 121 V C -0.628 175.509 176.094 0.072 0.000 1.158 121 V CA -1.289 61.056 62.300 0.075 0.000 1.029 121 V CB 1.774 33.616 31.823 0.032 0.000 1.057 121 V HN 0.676 nan 8.190 nan 0.000 0.436 122 E N 0.956 121.187 120.200 0.050 0.000 2.360 122 E HA 0.414 4.764 4.350 -0.000 0.000 0.269 122 E C 1.547 178.166 176.600 0.032 0.000 1.022 122 E CA 0.550 56.973 56.400 0.039 0.000 0.887 122 E CB 1.376 31.093 29.700 0.029 0.000 0.990 122 E HN 0.851 nan 8.360 nan 0.000 0.426 123 R N 2.806 123.324 120.500 0.031 0.000 2.096 123 R HA -0.227 4.113 4.340 -0.000 0.000 0.240 123 R C 2.220 178.532 176.300 0.019 0.000 1.139 123 R CA 2.584 58.698 56.100 0.024 0.000 0.952 123 R CB -1.483 28.831 30.300 0.024 0.000 0.854 123 R HN 0.549 nan 8.270 nan 0.000 0.436 124 R N -0.802 119.708 120.500 0.017 0.000 2.089 124 R HA 0.029 4.369 4.340 -0.000 0.000 0.222 124 R C 2.632 178.940 176.300 0.014 0.000 1.151 124 R CA 1.335 57.443 56.100 0.014 0.000 0.908 124 R CB -1.654 28.653 30.300 0.013 0.000 0.813 124 R HN 0.543 nan 8.270 nan 0.000 0.440 125 S N 0.262 115.970 115.700 0.015 0.000 2.420 125 S HA -0.138 4.332 4.470 -0.000 0.000 0.237 125 S C 1.234 175.843 174.600 0.014 0.000 1.023 125 S CA 1.481 59.689 58.200 0.014 0.000 0.991 125 S CB -0.584 62.625 63.200 0.015 0.000 0.792 125 S HN 0.716 nan 8.310 nan 0.000 0.488 126 S N -1.434 114.275 115.700 0.016 0.000 3.380 126 S HA -0.222 4.248 4.470 -0.000 0.000 0.300 126 S C 0.276 174.886 174.600 0.017 0.000 1.255 126 S CA 0.967 59.176 58.200 0.015 0.000 0.963 126 S CB -1.701 61.506 63.200 0.011 0.000 1.106 126 S HN 0.898 nan 8.310 nan 0.000 0.629 127 R N 0.652 121.164 120.500 0.021 0.000 2.349 127 R HA 0.698 5.038 4.340 -0.000 0.000 0.299 127 R C -2.697 173.622 176.300 0.032 0.000 1.027 127 R CA -1.535 54.578 56.100 0.022 0.000 0.958 127 R CB -0.603 29.709 30.300 0.020 0.000 1.047 127 R HN 0.341 nan 8.270 nan 0.000 0.468 128 P HA 0.322 nan 4.420 nan 0.000 0.265 128 P C -0.591 176.740 177.300 0.052 0.000 1.187 128 P CA 0.287 63.416 63.100 0.048 0.000 0.766 128 P CB 0.877 32.602 31.700 0.041 0.000 0.820 129 V N 1.204 121.162 119.914 0.074 0.000 3.040 129 V HA 0.738 4.858 4.120 -0.000 0.000 0.312 129 V C 0.096 176.229 176.094 0.065 0.000 1.115 129 V CA -1.588 60.748 62.300 0.060 0.000 0.998 129 V CB 1.832 33.691 31.823 0.059 0.000 1.042 129 V HN 0.587 nan 8.190 nan 0.000 0.433 130 A N 3.144 125.984 122.820 0.035 0.000 2.511 130 A HA 0.566 4.886 4.320 -0.000 0.000 0.242 130 A C 0.219 177.801 177.584 -0.004 0.000 1.069 130 A CA -0.002 52.047 52.037 0.019 0.000 0.763 130 A CB -0.493 18.509 19.000 0.002 0.000 1.001 130 A HN 1.003 nan 8.150 nan 0.000 0.498 131 I N 4.638 125.191 120.570 -0.027 0.000 2.742 131 I HA 0.026 4.196 4.170 -0.000 0.000 0.287 131 I C -1.433 174.603 176.117 -0.135 0.000 1.186 131 I CA -0.741 60.467 61.300 -0.153 0.000 1.417 131 I CB 0.126 37.989 38.000 -0.228 0.000 1.377 131 I HN 0.518 nan 8.210 nan 0.000 0.556 132 P HA -0.058 nan 4.420 nan 0.000 0.266 132 P C 0.195 177.429 177.300 -0.111 0.000 1.195 132 P CA -0.182 62.853 63.100 -0.108 0.000 0.768 132 P CB 0.757 32.393 31.700 -0.107 0.000 0.838 133 Q N 2.269 122.025 119.800 -0.073 0.000 2.096 133 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 133 Q C 2.350 178.312 176.000 -0.064 0.000 0.982 133 Q CA 2.658 58.425 55.803 -0.061 0.000 0.850 133 Q CB -0.557 28.157 28.738 -0.041 0.000 0.901 133 Q HN 0.741 nan 8.270 nan 0.000 0.422 134 E N 0.795 120.956 120.200 -0.066 0.000 2.110 134 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 134 E C 2.006 178.557 176.600 -0.082 0.000 0.988 134 E CA 1.211 57.572 56.400 -0.064 0.000 0.804 134 E CB -0.735 28.930 29.700 -0.059 0.000 0.745 134 E HN 0.368 nan 8.360 nan 0.000 0.458 135 L N -0.371 120.782 121.223 -0.118 0.000 2.027 135 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 135 L C 2.999 179.797 176.870 -0.120 0.000 1.074 135 L CA 1.522 56.271 54.840 -0.152 0.000 0.745 135 L CB -0.283 41.599 42.059 -0.295 0.000 0.898 135 L HN 0.364 nan 8.230 nan 0.000 0.433 136 R N 0.369 120.795 120.500 -0.123 0.000 2.113 136 R HA -0.261 4.079 4.340 -0.000 0.000 0.244 136 R C 2.153 178.433 176.300 -0.033 0.000 1.142 136 R CA 2.183 58.235 56.100 -0.080 0.000 0.953 136 R CB -1.716 28.542 30.300 -0.070 0.000 0.860 136 R HN 0.712 nan 8.270 nan 0.000 0.438 137 D N -1.016 119.365 120.400 -0.031 0.000 2.104 137 D HA -0.011 4.629 4.640 -0.000 0.000 0.194 137 D C 2.185 178.498 176.300 0.020 0.000 0.994 137 D CA 1.838 55.833 54.000 -0.009 0.000 0.830 137 D CB -0.786 40.003 40.800 -0.018 0.000 0.959 137 D HN 0.671 nan 8.370 nan 0.000 0.452 138 A N -0.178 122.653 122.820 0.018 0.000 1.908 138 A HA 0.111 4.430 4.320 -0.000 0.000 0.218 138 A C 2.424 180.144 177.584 0.228 0.000 1.181 138 A CA 1.502 53.584 52.037 0.076 0.000 0.627 138 A CB -0.452 18.528 19.000 -0.033 0.000 0.818 138 A HN 0.510 nan 8.150 nan 0.000 0.445 139 L N -1.032 120.282 121.223 0.151 0.000 2.109 139 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 139 L C 3.060 179.968 176.870 0.064 0.000 1.086 139 L CA 0.833 55.758 54.840 0.143 0.000 0.760 139 L CB -0.471 41.643 42.059 0.092 0.000 0.910 139 L HN 0.404 nan 8.230 nan 0.000 0.437 140 A N 0.257 123.100 122.820 0.038 0.000 1.940 140 A HA -0.213 4.106 4.320 -0.000 0.000 0.219 140 A C 2.472 180.071 177.584 0.024 0.000 1.176 140 A CA 1.778 53.824 52.037 0.015 0.000 0.631 140 A CB -0.735 18.270 19.000 0.008 0.000 0.814 140 A HN 0.394 nan 8.150 nan 0.000 0.446 141 A N -0.778 122.075 122.820 0.055 0.000 2.125 141 A HA 0.110 4.430 4.320 -0.000 0.000 0.219 141 A C 1.816 179.424 177.584 0.040 0.000 1.156 141 A CA 1.225 53.300 52.037 0.062 0.000 0.671 141 A CB -0.426 18.637 19.000 0.106 0.000 0.794 141 A HN 0.484 nan 8.150 nan 0.000 0.459 142 L N -0.591 120.639 121.223 0.012 0.000 2.607 142 L HA 0.092 4.432 4.340 -0.000 0.000 0.228 142 L C 0.285 177.126 176.870 -0.048 0.000 1.123 142 L CA -0.197 54.614 54.840 -0.047 0.000 0.890 142 L CB -0.078 41.895 42.059 -0.143 0.000 1.103 142 L HN 0.412 nan 8.230 nan 0.000 0.468 143 Q N 1.101 120.881 119.800 -0.033 0.000 2.286 143 Q HA 0.207 4.546 4.340 -0.000 0.000 0.257 143 Q C 0.495 176.472 176.000 -0.039 0.000 0.941 143 Q CA -0.260 55.516 55.803 -0.044 0.000 0.912 143 Q CB 1.548 30.264 28.738 -0.037 0.000 1.192 143 Q HN 0.271 nan 8.270 nan 0.000 0.410 144 S N 0.000 115.668 115.700 -0.053 0.000 2.498 144 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 144 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 144 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517