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 2ibx_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWQGMVDG WYGYHHSNEQ GSGYAADKES TQKAIDGVTN DATA SEQUENCE KVNSIIDKMN TQFEAVGREF NNLERRIENL NKKMEDGFLD VWTYNAELLV DATA SEQUENCE LMENERTLDF HDSNVKNLYD KVRLQLRDNA KELGNGCFEF YHKcDNEcME DATA SEQUENCE SVRNGTYDYP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.018 0.000 0.502 2 L N 0.747 121.965 121.223 -0.008 0.000 2.081 2 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 2 L C 1.981 178.660 176.870 -0.319 0.000 1.080 2 L CA 1.546 56.273 54.840 -0.187 0.000 0.754 2 L CB -0.184 41.710 42.059 -0.275 0.000 0.893 2 L HN 0.561 nan 8.230 nan 0.000 0.433 3 F N -1.017 118.910 119.950 -0.040 0.000 2.664 3 F HA 0.278 4.805 4.527 -0.000 0.000 0.303 3 F C 1.676 177.450 175.800 -0.042 0.000 1.092 3 F CA 0.481 58.462 58.000 -0.032 0.000 1.305 3 F CB 0.256 39.231 39.000 -0.042 0.000 1.054 3 F HN 0.112 nan 8.300 nan 0.000 0.565 4 G N 0.253 109.069 108.800 0.027 0.000 2.184 4 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.264 4 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.264 4 G C 1.163 175.898 174.900 -0.275 0.000 0.975 4 G CA 0.565 45.655 45.100 -0.016 0.000 0.642 4 G HN 0.561 nan 8.290 nan 0.000 0.536 5 A N -0.090 122.480 122.820 -0.417 0.000 1.982 5 A HA 0.679 4.999 4.320 -0.000 0.000 0.217 5 A C 1.205 178.373 177.584 -0.694 0.000 1.457 5 A CA 0.712 52.167 52.037 -0.968 0.000 0.654 5 A CB -0.053 18.543 19.000 -0.673 0.000 1.150 5 A HN 0.727 nan 8.150 nan 0.000 0.509 6 I N 0.628 120.956 120.570 -0.404 0.000 2.668 6 I HA 0.169 4.339 4.170 -0.000 0.000 0.285 6 I C 1.267 177.231 176.117 -0.254 0.000 1.168 6 I CA 0.745 61.861 61.300 -0.307 0.000 1.424 6 I CB 0.513 38.387 38.000 -0.209 0.000 1.377 6 I HN 0.644 nan 8.210 nan 0.000 0.560 7 A N 4.508 127.184 122.820 -0.240 0.000 2.748 7 A HA -0.177 4.143 4.320 -0.000 0.000 0.297 7 A C 0.946 178.431 177.584 -0.164 0.000 1.508 7 A CA 1.124 53.056 52.037 -0.174 0.000 0.799 7 A CB -1.997 16.925 19.000 -0.130 0.000 1.011 7 A HN 1.079 nan 8.150 nan 0.000 0.500 8 G N -1.147 107.514 108.800 -0.231 0.000 2.710 8 G HA2 0.470 4.430 3.960 -0.000 0.000 0.198 8 G HA3 0.470 4.430 3.960 -0.000 0.000 0.198 8 G C 0.654 175.468 174.900 -0.143 0.000 1.797 8 G CA 0.432 45.420 45.100 -0.188 0.000 0.759 8 G HN 1.159 nan 8.290 nan 0.000 0.808 9 F N 0.774 120.637 119.950 -0.145 0.000 2.743 9 F HA 0.525 5.052 4.527 -0.000 0.000 0.297 9 F C 0.539 176.227 175.800 -0.187 0.000 1.131 9 F CA -0.848 57.053 58.000 -0.165 0.000 1.426 9 F CB -0.154 38.726 39.000 -0.200 0.000 1.116 9 F HN -0.107 nan 8.300 nan 0.000 0.583 10 I N 1.930 122.235 120.570 -0.441 0.000 2.307 10 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 10 I C 0.691 176.664 176.117 -0.240 0.000 1.054 10 I CA -0.228 60.894 61.300 -0.296 0.000 1.218 10 I CB 1.105 38.841 38.000 -0.440 0.000 1.398 10 I HN 0.132 nan 8.210 nan 0.000 0.475 11 E N 3.959 124.081 120.200 -0.130 0.000 2.204 11 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 11 E C 1.045 177.574 176.600 -0.120 0.000 0.990 11 E CA 0.499 56.836 56.400 -0.104 0.000 0.821 11 E CB 0.226 29.896 29.700 -0.049 0.000 0.750 11 E HN 0.805 nan 8.360 nan 0.000 0.477 12 G N -0.471 108.245 108.800 -0.140 0.000 2.695 12 G HA2 0.506 4.465 3.960 -0.000 0.000 0.290 12 G HA3 0.506 4.465 3.960 -0.000 0.000 0.290 12 G C -0.556 174.199 174.900 -0.242 0.000 1.410 12 G CA -0.432 44.582 45.100 -0.144 0.000 0.844 12 G HN 0.131 nan 8.290 nan 0.000 0.478 13 G N -1.274 107.411 108.800 -0.193 0.000 2.606 13 G HA2 0.421 4.381 3.960 -0.000 0.000 0.252 13 G HA3 0.421 4.381 3.960 -0.000 0.000 0.252 13 G C -0.819 174.050 174.900 -0.052 0.000 1.206 13 G CA -0.379 44.592 45.100 -0.215 0.000 0.861 13 G HN 0.385 nan 8.290 nan 0.000 0.561 14 W N 1.346 122.592 121.300 -0.090 0.000 2.288 14 W HA 0.334 4.993 4.660 -0.000 0.000 0.325 14 W C 1.140 177.530 176.519 -0.214 0.000 1.019 14 W CA -1.106 56.145 57.345 -0.158 0.000 1.403 14 W CB 0.770 30.102 29.460 -0.214 0.000 1.226 14 W HN 0.570 nan 8.180 nan 0.000 0.391 15 Q N 1.527 121.361 119.800 0.056 0.000 2.197 15 Q HA -0.171 4.169 4.340 -0.000 0.000 0.211 15 Q C 2.047 177.971 176.000 -0.126 0.000 0.993 15 Q CA 2.020 57.810 55.803 -0.022 0.000 0.883 15 Q CB -0.544 28.193 28.738 -0.001 0.000 0.916 15 Q HN 0.721 nan 8.270 nan 0.000 0.418 16 G N 0.193 108.802 108.800 -0.319 0.000 2.509 16 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.218 16 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.218 16 G C 0.783 175.279 174.900 -0.673 0.000 1.124 16 G CA -0.054 44.714 45.100 -0.553 0.000 0.776 16 G HN 0.271 nan 8.290 nan 0.000 0.547 17 M N 1.623 120.885 119.600 -0.563 0.000 2.111 17 M HA 0.419 4.899 4.480 -0.000 0.000 0.351 17 M C -0.409 175.864 176.300 -0.045 0.000 1.214 17 M CA -0.281 54.890 55.300 -0.216 0.000 1.120 17 M CB 1.250 33.858 32.600 0.013 0.000 1.443 17 M HN -0.130 nan 8.290 nan 0.000 0.429 18 V N 3.517 123.421 119.914 -0.017 0.000 3.121 18 V HA 0.186 4.306 4.120 -0.000 0.000 0.344 18 V C 0.057 176.145 176.094 -0.010 0.000 1.390 18 V CA 0.037 62.329 62.300 -0.012 0.000 1.177 18 V CB 0.029 31.847 31.823 -0.009 0.000 1.163 18 V HN 0.835 nan 8.190 nan 0.000 0.484 19 D N 0.573 120.975 120.400 0.003 0.000 2.539 19 D HA 0.438 5.078 4.640 -0.000 0.000 0.232 19 D C 0.525 176.805 176.300 -0.034 0.000 1.256 19 D CA 0.847 54.847 54.000 -0.001 0.000 0.810 19 D CB 1.293 42.125 40.800 0.054 0.000 1.090 19 D HN 0.433 nan 8.370 nan 0.000 0.519 20 G N -0.907 107.849 108.800 -0.073 0.000 2.321 20 G HA2 0.065 4.025 3.960 -0.000 0.000 0.298 20 G HA3 0.065 4.025 3.960 -0.000 0.000 0.298 20 G C -0.664 174.183 174.900 -0.089 0.000 1.385 20 G CA -0.680 44.343 45.100 -0.128 0.000 0.856 20 G HN -0.037 nan 8.290 nan 0.000 0.584 21 W N -0.271 120.851 121.300 -0.297 0.000 2.704 21 W HA 0.342 5.002 4.660 -0.000 0.000 0.266 21 W C 0.241 176.414 176.519 -0.577 0.000 1.266 21 W CA 0.222 57.243 57.345 -0.541 0.000 1.377 21 W CB -0.226 28.709 29.460 -0.875 0.000 1.082 21 W HN 0.435 nan 8.180 nan 0.000 0.608 22 Y N -0.720 119.707 120.300 0.211 0.000 2.536 22 Y HA 0.731 5.281 4.550 -0.000 0.000 0.347 22 Y C 0.785 176.749 175.900 0.108 0.000 1.000 22 Y CA -0.583 57.567 58.100 0.083 0.000 1.051 22 Y CB 1.657 40.135 38.460 0.030 0.000 1.259 22 Y HN -0.146 nan 8.280 nan 0.000 0.468 23 G N 0.163 109.094 108.800 0.218 0.000 2.393 23 G HA2 0.395 4.355 3.960 -0.000 0.000 0.264 23 G HA3 0.395 4.355 3.960 -0.000 0.000 0.264 23 G C -2.479 172.483 174.900 0.104 0.000 1.221 23 G CA -0.870 44.340 45.100 0.183 0.000 0.912 23 G HN 0.378 nan 8.290 nan 0.000 0.483 24 Y N -0.372 120.244 120.300 0.526 0.000 2.462 24 Y HA 0.717 5.267 4.550 -0.000 0.000 0.346 24 Y C -0.258 175.890 175.900 0.414 0.000 0.976 24 Y CA -0.815 57.589 58.100 0.508 0.000 1.044 24 Y CB 2.328 40.975 38.460 0.312 0.000 1.230 24 Y HN 0.802 nan 8.280 nan 0.000 0.455 25 H N 1.984 121.204 119.070 0.250 0.000 2.505 25 H HA 0.514 5.070 4.556 -0.000 0.000 0.338 25 H C -1.280 174.072 175.328 0.040 0.000 1.057 25 H CA -0.868 55.045 56.048 -0.225 0.000 1.202 25 H CB 0.744 29.995 29.762 -0.851 0.000 1.466 25 H HN 0.829 nan 8.280 nan 0.000 0.499 26 H N 1.419 120.216 119.070 -0.456 0.000 2.572 26 H HA 0.588 5.144 4.556 -0.000 0.000 0.359 26 H C -1.205 173.851 175.328 -0.454 0.000 1.134 26 H CA -1.058 54.839 56.048 -0.253 0.000 1.187 26 H CB 1.822 31.518 29.762 -0.109 0.000 1.597 26 H HN 0.434 nan 8.280 nan 0.000 0.524 27 S N 3.319 118.825 115.700 -0.323 0.000 2.789 27 S HA 0.361 4.831 4.470 -0.000 0.000 0.286 27 S C -1.155 173.401 174.600 -0.074 0.000 1.153 27 S CA -0.705 57.304 58.200 -0.317 0.000 1.084 27 S CB -0.223 62.876 63.200 -0.168 0.000 1.036 27 S HN 0.995 nan 8.310 nan 0.000 0.484 28 N N 3.309 121.964 118.700 -0.075 0.000 3.566 28 N HA 0.405 5.145 4.740 -0.000 0.000 0.354 28 N C 0.588 176.092 175.510 -0.010 0.000 1.632 28 N CA -0.608 52.446 53.050 0.007 0.000 0.690 28 N CB -0.188 38.327 38.487 0.048 0.000 2.273 28 N HN 0.415 nan 8.380 nan 0.000 0.643 29 E N -0.411 119.792 120.200 0.004 0.000 2.112 29 E HA -0.076 4.273 4.350 -0.000 0.000 0.190 29 E C 0.659 177.256 176.600 -0.006 0.000 0.979 29 E CA 0.980 57.381 56.400 0.001 0.000 0.814 29 E CB -0.169 29.535 29.700 0.006 0.000 0.762 29 E HN 0.553 nan 8.360 nan 0.000 0.460 30 Q N 0.371 120.171 119.800 0.000 0.000 2.282 30 Q HA 0.182 4.521 4.340 -0.000 0.000 0.205 30 Q C 0.275 176.268 176.000 -0.011 0.000 0.915 30 Q CA 0.220 56.023 55.803 0.000 0.000 0.949 30 Q CB 0.860 29.605 28.738 0.011 0.000 1.035 30 Q HN 0.303 nan 8.270 nan 0.000 0.484 31 G N 0.088 108.862 108.800 -0.043 0.000 2.526 31 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.250 31 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.250 31 G C -0.447 174.322 174.900 -0.220 0.000 1.289 31 G CA -0.472 44.572 45.100 -0.093 0.000 0.947 31 G HN 0.499 nan 8.290 nan 0.000 0.517 32 S N -1.861 113.648 115.700 -0.319 0.000 2.790 32 S HA 1.125 5.595 4.470 -0.000 0.000 0.292 32 S C 0.407 174.655 174.600 -0.586 0.000 1.197 32 S CA 0.627 58.409 58.200 -0.698 0.000 0.851 32 S CB 1.437 64.276 63.200 -0.603 0.000 1.217 32 S HN 3.127 nan 8.310 nan 0.000 0.526 33 G N -0.661 107.632 108.800 -0.845 0.000 2.320 33 G HA2 0.341 4.301 3.960 -0.000 0.000 0.274 33 G HA3 0.341 4.301 3.960 -0.000 0.000 0.274 33 G C -2.353 172.173 174.900 -0.623 0.000 1.324 33 G CA -0.746 44.002 45.100 -0.586 0.000 0.957 33 G HN 0.925 nan 8.290 nan 0.000 0.481 34 Y N -0.131 120.211 120.300 0.069 0.000 2.485 34 Y HA 0.749 5.299 4.550 -0.000 0.000 0.345 34 Y C 0.497 176.500 175.900 0.172 0.000 0.998 34 Y CA -0.153 58.023 58.100 0.126 0.000 1.059 34 Y CB 2.703 41.222 38.460 0.098 0.000 1.234 34 Y HN 1.196 nan 8.280 nan 0.000 0.461 35 A N 1.621 124.690 122.820 0.415 0.000 2.547 35 A HA 0.722 5.042 4.320 -0.000 0.000 0.279 35 A C -0.712 177.143 177.584 0.451 0.000 1.088 35 A CA -0.575 51.661 52.037 0.332 0.000 0.796 35 A CB 0.004 19.123 19.000 0.198 0.000 1.308 35 A HN 0.953 nan 8.150 nan 0.000 0.415 36 A N 2.079 125.101 122.820 0.336 0.000 2.565 36 A HA 0.350 4.670 4.320 -0.000 0.000 0.237 36 A C 0.296 178.076 177.584 0.326 0.000 1.053 36 A CA 0.368 52.584 52.037 0.298 0.000 0.755 36 A CB 0.062 19.165 19.000 0.171 0.000 0.980 36 A HN 0.755 nan 8.150 nan 0.000 0.506 37 D N 2.355 122.970 120.400 0.359 0.000 2.339 37 D HA 0.111 4.751 4.640 -0.000 0.000 0.241 37 D C 0.811 177.252 176.300 0.235 0.000 1.183 37 D CA -0.173 54.048 54.000 0.368 0.000 0.859 37 D CB 0.541 41.562 40.800 0.368 0.000 1.067 37 D HN 0.577 nan 8.370 nan 0.000 0.484 38 K N 2.925 123.430 120.400 0.175 0.000 2.097 38 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 38 K C 1.570 178.241 176.600 0.118 0.000 1.050 38 K CA 0.981 57.337 56.287 0.115 0.000 0.938 38 K CB 0.315 32.863 32.500 0.080 0.000 0.718 38 K HN 0.501 nan 8.250 nan 0.000 0.442 39 E N 0.999 121.278 120.200 0.133 0.000 2.017 39 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 39 E C 2.282 178.970 176.600 0.148 0.000 0.997 39 E CA 1.864 58.336 56.400 0.120 0.000 0.804 39 E CB -0.047 29.719 29.700 0.109 0.000 0.757 39 E HN 0.285 nan 8.360 nan 0.000 0.448 40 S N 0.590 116.400 115.700 0.184 0.000 2.370 40 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 40 S C 2.187 177.008 174.600 0.368 0.000 1.033 40 S CA 1.591 59.929 58.200 0.230 0.000 1.011 40 S CB -0.794 62.515 63.200 0.182 0.000 0.852 40 S HN 0.152 nan 8.310 nan 0.000 0.457 41 T N 1.875 116.629 114.554 0.334 0.000 2.665 41 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 41 T C 2.003 176.789 174.700 0.143 0.000 1.035 41 T CA 1.997 64.209 62.100 0.185 0.000 1.151 41 T CB -0.454 68.426 68.868 0.020 0.000 0.862 41 T HN 0.418 nan 8.240 nan 0.000 0.438 42 Q N 0.761 120.633 119.800 0.119 0.000 2.172 42 Q HA 0.055 4.395 4.340 -0.000 0.000 0.200 42 Q C 2.123 178.204 176.000 0.135 0.000 0.964 42 Q CA 1.376 57.232 55.803 0.088 0.000 0.855 42 Q CB -0.057 28.719 28.738 0.063 0.000 0.918 42 Q HN 0.426 nan 8.270 nan 0.000 0.444 43 K N -0.472 120.031 120.400 0.172 0.000 2.097 43 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 43 K C 1.987 178.785 176.600 0.330 0.000 1.049 43 K CA 1.118 57.530 56.287 0.208 0.000 0.933 43 K CB -0.187 32.424 32.500 0.185 0.000 0.717 43 K HN 0.237 nan 8.250 nan 0.000 0.442 44 A N 1.624 124.680 122.820 0.394 0.000 1.873 44 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 44 A C 2.175 180.112 177.584 0.588 0.000 1.186 44 A CA 1.032 53.417 52.037 0.579 0.000 0.616 44 A CB -0.541 18.832 19.000 0.622 0.000 0.823 44 A HN 0.134 nan 8.150 nan 0.000 0.442 45 I N 0.359 121.166 120.570 0.395 0.000 2.118 45 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 45 I C 2.057 178.292 176.117 0.197 0.000 1.070 45 I CA 1.911 63.355 61.300 0.240 0.000 1.327 45 I CB -0.352 37.647 38.000 -0.002 0.000 1.034 45 I HN 0.327 nan 8.210 nan 0.000 0.405 46 D N 0.578 121.073 120.400 0.157 0.000 2.103 46 D HA -0.196 4.444 4.640 -0.000 0.000 0.190 46 D C 2.158 178.512 176.300 0.090 0.000 0.997 46 D CA 1.802 55.865 54.000 0.106 0.000 0.833 46 D CB -0.987 39.867 40.800 0.090 0.000 0.961 46 D HN 0.463 nan 8.370 nan 0.000 0.447 47 G N 0.656 109.521 108.800 0.109 0.000 2.469 47 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 47 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 47 G C 1.860 176.688 174.900 -0.120 0.000 1.136 47 G CA 1.038 46.090 45.100 -0.080 0.000 0.759 47 G HN 0.275 nan 8.290 nan 0.000 0.562 48 V N 0.780 120.727 119.914 0.055 0.000 2.488 48 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 48 V C 3.090 179.230 176.094 0.076 0.000 1.046 48 V CA 2.176 64.527 62.300 0.084 0.000 1.053 48 V CB -0.566 31.424 31.823 0.280 0.000 0.679 48 V HN 0.408 nan 8.190 nan 0.000 0.458 49 T N 0.363 114.969 114.554 0.087 0.000 2.857 49 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 49 T C 1.798 176.514 174.700 0.026 0.000 1.048 49 T CA 1.356 63.492 62.100 0.060 0.000 1.139 49 T CB -0.310 68.591 68.868 0.055 0.000 0.874 49 T HN 0.432 nan 8.240 nan 0.000 0.455 50 N N 1.561 120.266 118.700 0.009 0.000 2.142 50 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 50 N C 1.765 177.262 175.510 -0.022 0.000 1.023 50 N CA 1.046 54.090 53.050 -0.010 0.000 0.852 50 N CB -0.371 38.103 38.487 -0.022 0.000 0.998 50 N HN 0.516 nan 8.380 nan 0.000 0.424 51 K N 1.360 121.734 120.400 -0.043 0.000 2.001 51 K HA -0.134 4.186 4.320 -0.000 0.000 0.214 51 K C 1.776 178.365 176.600 -0.018 0.000 1.050 51 K CA 1.596 57.852 56.287 -0.051 0.000 0.934 51 K CB -0.259 32.191 32.500 -0.083 0.000 0.718 51 K HN -0.082 nan 8.250 nan 0.000 0.443 52 V N 2.191 122.106 119.914 0.002 0.000 2.261 52 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 52 V C 2.108 178.207 176.094 0.008 0.000 1.047 52 V CA 2.130 64.438 62.300 0.013 0.000 1.015 52 V CB -0.889 30.952 31.823 0.030 0.000 0.642 52 V HN 0.440 nan 8.190 nan 0.000 0.446 53 N N 0.548 119.253 118.700 0.008 0.000 2.060 53 N HA -0.188 4.552 4.740 -0.000 0.000 0.195 53 N C 2.058 177.569 175.510 0.002 0.000 1.028 53 N CA 2.033 55.085 53.050 0.004 0.000 0.861 53 N CB -0.647 37.843 38.487 0.005 0.000 1.029 53 N HN 0.420 nan 8.380 nan 0.000 0.428 54 S N 0.633 116.332 115.700 -0.001 0.000 2.382 54 S HA 0.038 4.508 4.470 -0.000 0.000 0.228 54 S C 2.040 176.644 174.600 0.007 0.000 1.027 54 S CA 0.534 58.734 58.200 0.000 0.000 0.991 54 S CB -0.116 63.079 63.200 -0.008 0.000 0.823 54 S HN 0.299 nan 8.310 nan 0.000 0.469 55 I N 0.936 121.509 120.570 0.005 0.000 2.353 55 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 55 I C 1.914 178.038 176.117 0.012 0.000 1.119 55 I CA 1.033 62.340 61.300 0.012 0.000 1.417 55 I CB -0.362 37.644 38.000 0.009 0.000 1.078 55 I HN 0.259 nan 8.210 nan 0.000 0.421 56 I N 0.355 120.928 120.570 0.004 0.000 2.163 56 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 56 I C 2.274 178.384 176.117 -0.011 0.000 1.081 56 I CA 1.415 62.712 61.300 -0.005 0.000 1.353 56 I CB -0.565 37.432 38.000 -0.006 0.000 1.054 56 I HN 0.228 nan 8.210 nan 0.000 0.407 57 D N 1.120 121.518 120.400 -0.004 0.000 2.137 57 D HA -0.256 4.384 4.640 -0.000 0.000 0.189 57 D C 2.056 178.357 176.300 0.002 0.000 0.998 57 D CA 1.796 55.793 54.000 -0.004 0.000 0.839 57 D CB -0.060 40.742 40.800 0.003 0.000 0.962 57 D HN 0.069 nan 8.370 nan 0.000 0.446 58 K N -0.108 120.306 120.400 0.024 0.000 2.360 58 K HA 0.009 4.329 4.320 -0.000 0.000 0.201 58 K C 1.408 178.057 176.600 0.082 0.000 1.046 58 K CA 0.481 56.802 56.287 0.057 0.000 0.945 58 K CB 0.084 32.624 32.500 0.067 0.000 0.750 58 K HN 0.112 nan 8.250 nan 0.000 0.464 59 M N 0.869 120.487 119.600 0.031 0.000 2.626 59 M HA 0.067 4.547 4.480 -0.000 0.000 0.262 59 M C 0.493 176.682 176.300 -0.185 0.000 1.256 59 M CA 0.283 55.561 55.300 -0.038 0.000 0.981 59 M CB 0.017 32.619 32.600 0.003 0.000 1.492 59 M HN 0.146 nan 8.290 nan 0.000 0.474 60 N N -0.313 118.308 118.700 -0.132 0.000 2.282 60 N HA -0.038 4.702 4.740 -0.000 0.000 0.185 60 N C 1.116 176.527 175.510 -0.165 0.000 1.099 60 N CA 0.874 53.837 53.050 -0.146 0.000 0.878 60 N CB -0.371 38.068 38.487 -0.079 0.000 0.993 60 N HN 0.177 nan 8.380 nan 0.000 0.481 61 T N -1.719 112.750 114.554 -0.141 0.000 2.904 61 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 61 T C 0.678 175.276 174.700 -0.171 0.000 1.059 61 T CA 0.175 62.231 62.100 -0.073 0.000 1.137 61 T CB -0.561 68.356 68.868 0.082 0.000 0.879 61 T HN 0.214 nan 8.240 nan 0.000 0.467 62 Q N 0.972 120.436 119.800 -0.560 0.000 3.049 62 Q HA -0.147 4.193 4.340 -0.000 0.000 0.398 62 Q C -0.292 175.521 176.000 -0.312 0.000 1.264 62 Q CA 0.054 55.276 55.803 -0.968 0.000 1.025 62 Q CB -0.117 27.846 28.738 -1.292 0.000 1.263 62 Q HN 0.552 nan 8.270 nan 0.000 0.552 63 F N 2.308 122.145 119.950 -0.188 0.000 2.612 63 F HA -0.086 4.441 4.527 -0.000 0.000 0.389 63 F C 0.219 175.978 175.800 -0.068 0.000 1.055 63 F CA 0.715 58.712 58.000 -0.005 0.000 1.232 63 F CB 0.441 39.575 39.000 0.222 0.000 1.044 63 F HN 0.373 nan 8.300 nan 0.000 0.560 64 E N 5.555 125.359 120.200 -0.659 0.000 2.114 64 E HA 0.490 4.840 4.350 -0.000 0.000 0.266 64 E C -0.355 175.795 176.600 -0.750 0.000 0.896 64 E CA -0.897 55.191 56.400 -0.520 0.000 0.750 64 E CB 1.212 30.725 29.700 -0.312 0.000 1.121 64 E HN 0.788 nan 8.360 nan 0.000 0.413 65 A N 2.748 125.285 122.820 -0.472 0.000 2.531 65 A HA 0.215 4.535 4.320 -0.000 0.000 0.236 65 A C -0.100 177.389 177.584 -0.158 0.000 1.062 65 A CA -0.050 51.848 52.037 -0.231 0.000 0.760 65 A CB 0.465 19.509 19.000 0.074 0.000 0.995 65 A HN 0.435 nan 8.150 nan 0.000 0.501 66 V N 2.304 122.174 119.914 -0.073 0.000 2.525 66 V HA 0.530 4.650 4.120 -0.000 0.000 0.299 66 V C 0.902 177.015 176.094 0.032 0.000 1.034 66 V CA -0.122 62.157 62.300 -0.035 0.000 0.863 66 V CB 1.671 33.462 31.823 -0.052 0.000 0.999 66 V HN 1.303 nan 8.190 nan 0.000 0.423 67 G N 4.248 113.061 108.800 0.022 0.000 2.441 67 G HA2 0.528 4.488 3.960 -0.000 0.000 0.243 67 G HA3 0.528 4.488 3.960 -0.000 0.000 0.243 67 G C -0.316 174.590 174.900 0.009 0.000 1.281 67 G CA -0.098 45.024 45.100 0.036 0.000 0.854 67 G HN 0.666 nan 8.290 nan 0.000 0.560 68 R N 1.053 121.561 120.500 0.013 0.000 2.560 68 R HA 0.205 4.545 4.340 -0.000 0.000 0.267 68 R C -1.175 174.950 176.300 -0.291 0.000 1.150 68 R CA -0.561 55.461 56.100 -0.130 0.000 0.997 68 R CB 2.193 32.493 30.300 -0.001 0.000 1.250 68 R HN 0.663 nan 8.270 nan 0.000 0.433 69 E N 2.709 122.567 120.200 -0.570 0.000 2.212 69 E HA 0.505 4.855 4.350 -0.000 0.000 0.268 69 E C -1.274 174.881 176.600 -0.742 0.000 0.902 69 E CA -0.579 55.571 56.400 -0.417 0.000 0.779 69 E CB 1.879 31.476 29.700 -0.172 0.000 1.172 69 E HN 0.221 nan 8.360 nan 0.000 0.409 70 F N 1.526 121.486 119.950 0.017 0.000 2.569 70 F HA 0.252 4.779 4.527 -0.000 0.000 0.312 70 F C 0.333 176.141 175.800 0.013 0.000 1.109 70 F CA -1.255 56.755 58.000 0.016 0.000 0.919 70 F CB 1.219 40.230 39.000 0.019 0.000 1.211 70 F HN 0.408 nan 8.300 nan 0.000 0.446 71 N N 0.954 119.756 118.700 0.169 0.000 2.366 71 N HA 0.082 4.822 4.740 -0.000 0.000 0.277 71 N C 0.917 176.482 175.510 0.091 0.000 1.275 71 N CA -0.280 52.828 53.050 0.096 0.000 0.964 71 N CB 0.188 38.712 38.487 0.061 0.000 1.167 71 N HN 0.616 nan 8.380 nan 0.000 0.568 72 N N -0.200 118.536 118.700 0.059 0.000 2.192 72 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 72 N C 0.571 176.106 175.510 0.041 0.000 1.013 72 N CA 1.451 54.528 53.050 0.045 0.000 0.863 72 N CB -0.398 38.107 38.487 0.031 0.000 0.990 72 N HN 0.643 nan 8.380 nan 0.000 0.430 73 L N -0.248 121.001 121.223 0.045 0.000 2.965 73 L HA 0.312 4.652 4.340 -0.000 0.000 0.254 73 L C 0.363 177.258 176.870 0.042 0.000 1.220 73 L CA 0.018 54.879 54.840 0.035 0.000 1.023 73 L CB 0.281 42.357 42.059 0.029 0.000 1.355 73 L HN -0.014 nan 8.230 nan 0.000 0.545 74 E N -0.554 119.682 120.200 0.060 0.000 3.157 74 E HA 0.150 4.500 4.350 -0.000 0.000 0.203 74 E C 0.959 177.561 176.600 0.003 0.000 0.982 74 E CA -0.281 56.158 56.400 0.064 0.000 1.217 74 E CB 0.517 30.318 29.700 0.168 0.000 1.123 74 E HN 0.159 nan 8.360 nan 0.000 0.457 75 R N 0.608 121.101 120.500 -0.011 0.000 2.094 75 R HA -0.121 4.218 4.340 -0.000 0.000 0.239 75 R C 1.884 178.123 176.300 -0.102 0.000 1.137 75 R CA 1.360 57.432 56.100 -0.046 0.000 0.943 75 R CB -0.450 29.836 30.300 -0.023 0.000 0.850 75 R HN 0.236 nan 8.270 nan 0.000 0.433 76 R N 0.822 121.273 120.500 -0.081 0.000 2.113 76 R HA -0.111 4.229 4.340 -0.000 0.000 0.244 76 R C 2.327 178.532 176.300 -0.158 0.000 1.142 76 R CA 1.847 57.891 56.100 -0.094 0.000 0.953 76 R CB -0.629 29.636 30.300 -0.059 0.000 0.860 76 R HN 0.374 nan 8.270 nan 0.000 0.438 77 I N -0.484 119.962 120.570 -0.206 0.000 2.761 77 I HA -0.089 4.081 4.170 -0.000 0.000 0.261 77 I C 1.908 177.601 176.117 -0.706 0.000 1.198 77 I CA 1.581 62.697 61.300 -0.307 0.000 1.482 77 I CB -0.484 37.418 38.000 -0.164 0.000 1.100 77 I HN 0.283 nan 8.210 nan 0.000 0.445 78 E N 2.125 121.809 120.200 -0.861 0.000 2.107 78 E HA -0.302 4.048 4.350 -0.000 0.000 0.191 78 E C 1.859 178.210 176.600 -0.414 0.000 0.982 78 E CA 1.643 57.428 56.400 -1.024 0.000 0.809 78 E CB -0.189 29.192 29.700 -0.531 0.000 0.756 78 E HN 0.670 nan 8.360 nan 0.000 0.459 79 N N 0.449 118.995 118.700 -0.257 0.000 2.171 79 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 79 N C 2.188 177.624 175.510 -0.123 0.000 1.021 79 N CA 0.832 53.798 53.050 -0.139 0.000 0.854 79 N CB -0.218 38.210 38.487 -0.099 0.000 0.994 79 N HN 0.205 nan 8.380 nan 0.000 0.426 80 L N 0.712 121.849 121.223 -0.144 0.000 1.991 80 L HA -0.313 4.027 4.340 -0.000 0.000 0.221 80 L C 2.052 178.875 176.870 -0.079 0.000 1.079 80 L CA 1.986 56.763 54.840 -0.106 0.000 0.778 80 L CB -0.666 41.330 42.059 -0.105 0.000 0.893 80 L HN 0.366 nan 8.230 nan 0.000 0.437 81 N N -0.438 118.188 118.700 -0.123 0.000 2.205 81 N HA -0.246 4.494 4.740 -0.000 0.000 0.186 81 N C 1.740 177.275 175.510 0.042 0.000 1.015 81 N CA 1.495 54.540 53.050 -0.008 0.000 0.862 81 N CB -0.008 38.466 38.487 -0.021 0.000 0.986 81 N HN 0.275 nan 8.380 nan 0.000 0.429 82 K N 0.228 120.620 120.400 -0.013 0.000 1.991 82 K HA -0.025 4.295 4.320 -0.000 0.000 0.208 82 K C 1.600 178.201 176.600 0.001 0.000 1.038 82 K CA 0.777 57.074 56.287 0.016 0.000 0.943 82 K CB -0.016 32.480 32.500 -0.006 0.000 0.736 82 K HN -0.017 nan 8.250 nan 0.000 0.440 83 K N 0.843 121.221 120.400 -0.036 0.000 2.144 83 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 83 K C 2.004 178.543 176.600 -0.102 0.000 1.047 83 K CA 1.427 57.673 56.287 -0.067 0.000 0.927 83 K CB -0.303 32.150 32.500 -0.078 0.000 0.716 83 K HN 0.367 nan 8.250 nan 0.000 0.454 84 M N 0.659 120.219 119.600 -0.067 0.000 2.099 84 M HA -0.162 4.317 4.480 -0.000 0.000 0.262 84 M C 1.725 177.983 176.300 -0.069 0.000 1.067 84 M CA 1.667 56.914 55.300 -0.088 0.000 1.124 84 M CB -0.034 32.596 32.600 0.050 0.000 1.353 84 M HN 0.129 nan 8.290 nan 0.000 0.410 85 E N -0.172 120.084 120.200 0.092 0.000 2.107 85 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 85 E C 1.627 178.277 176.600 0.082 0.000 0.982 85 E CA 0.919 57.437 56.400 0.197 0.000 0.809 85 E CB -0.070 29.872 29.700 0.402 0.000 0.756 85 E HN 0.496 nan 8.360 nan 0.000 0.459 86 D N 0.116 120.540 120.400 0.040 0.000 2.182 86 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 86 D C 1.914 178.169 176.300 -0.075 0.000 0.986 86 D CA 1.056 55.060 54.000 0.008 0.000 0.847 86 D CB -0.145 40.652 40.800 -0.005 0.000 0.942 86 D HN 0.236 nan 8.370 nan 0.000 0.467 87 G N -0.461 108.218 108.800 -0.201 0.000 2.394 87 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 87 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 87 G C 1.561 176.222 174.900 -0.399 0.000 1.165 87 G CA 0.071 44.965 45.100 -0.343 0.000 0.784 87 G HN 0.236 nan 8.290 nan 0.000 0.535 88 F N 0.784 120.537 119.950 -0.328 0.000 2.113 88 F HA 0.059 4.585 4.527 -0.000 0.000 0.297 88 F C 2.662 178.430 175.800 -0.053 0.000 1.103 88 F CA 0.528 58.297 58.000 -0.385 0.000 1.248 88 F CB -0.268 38.109 39.000 -1.039 0.000 0.999 88 F HN -0.011 nan 8.300 nan 0.000 0.475 89 L N -0.142 121.194 121.223 0.189 0.000 2.043 89 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 89 L C 2.003 178.990 176.870 0.196 0.000 1.075 89 L CA 1.311 56.310 54.840 0.264 0.000 0.752 89 L CB -0.816 41.369 42.059 0.210 0.000 0.891 89 L HN 0.180 nan 8.230 nan 0.000 0.432 90 D N -0.204 120.246 120.400 0.084 0.000 2.117 90 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 90 D C 2.373 178.716 176.300 0.072 0.000 0.982 90 D CA 1.092 55.127 54.000 0.058 0.000 0.828 90 D CB -0.206 40.584 40.800 -0.016 0.000 0.967 90 D HN 0.132 nan 8.370 nan 0.000 0.464 91 V N 0.092 119.998 119.914 -0.013 0.000 2.261 91 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 91 V C 2.199 178.307 176.094 0.024 0.000 1.047 91 V CA 1.526 63.784 62.300 -0.070 0.000 1.015 91 V CB -0.669 31.018 31.823 -0.227 0.000 0.642 91 V HN 0.279 nan 8.190 nan 0.000 0.446 92 W N 0.042 121.430 121.300 0.147 0.000 2.388 92 W HA -0.143 4.517 4.660 -0.000 0.000 0.294 92 W C 2.672 179.259 176.519 0.113 0.000 1.212 92 W CA 1.411 58.839 57.345 0.138 0.000 1.271 92 W CB -0.600 28.946 29.460 0.143 0.000 1.126 92 W HN 0.126 nan 8.180 nan 0.000 0.535 93 T N -0.327 114.435 114.554 0.346 0.000 2.674 93 T HA -0.317 4.033 4.350 -0.000 0.000 0.265 93 T C 1.329 176.134 174.700 0.175 0.000 1.039 93 T CA 1.695 63.927 62.100 0.219 0.000 1.150 93 T CB -0.904 68.065 68.868 0.168 0.000 0.864 93 T HN 0.236 nan 8.240 nan 0.000 0.427 94 Y N 2.991 123.334 120.300 0.072 0.000 2.040 94 Y HA -0.307 4.243 4.550 -0.000 0.000 0.275 94 Y C 2.312 178.240 175.900 0.048 0.000 1.171 94 Y CA 1.791 59.911 58.100 0.034 0.000 1.123 94 Y CB -0.673 37.783 38.460 -0.007 0.000 0.963 94 Y HN 0.090 nan 8.280 nan 0.000 0.493 95 N N 0.652 119.431 118.700 0.132 0.000 2.011 95 N HA -0.299 4.441 4.740 -0.000 0.000 0.199 95 N C 2.031 177.548 175.510 0.012 0.000 1.047 95 N CA 2.089 55.170 53.050 0.051 0.000 0.863 95 N CB -1.166 37.420 38.487 0.165 0.000 1.056 95 N HN 0.596 nan 8.380 nan 0.000 0.427 96 A N 1.203 124.101 122.820 0.130 0.000 1.883 96 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 96 A C 2.168 179.751 177.584 -0.001 0.000 1.186 96 A CA 1.760 53.850 52.037 0.088 0.000 0.624 96 A CB -0.699 18.371 19.000 0.116 0.000 0.822 96 A HN 0.435 nan 8.150 nan 0.000 0.444 97 E N -0.860 119.323 120.200 -0.029 0.000 2.038 97 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 97 E C 2.017 178.542 176.600 -0.126 0.000 1.000 97 E CA 1.441 57.804 56.400 -0.063 0.000 0.803 97 E CB -0.307 29.362 29.700 -0.051 0.000 0.750 97 E HN 0.552 nan 8.360 nan 0.000 0.448 98 L N 1.072 122.136 121.223 -0.266 0.000 2.083 98 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 98 L C 2.234 179.005 176.870 -0.165 0.000 1.083 98 L CA 1.089 55.750 54.840 -0.298 0.000 0.752 98 L CB -0.270 41.420 42.059 -0.616 0.000 0.899 98 L HN 0.137 nan 8.230 nan 0.000 0.433 99 L N -1.237 119.913 121.223 -0.122 0.000 2.017 99 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 99 L C 2.313 179.161 176.870 -0.037 0.000 1.073 99 L CA 1.921 56.729 54.840 -0.053 0.000 0.745 99 L CB -0.816 41.237 42.059 -0.010 0.000 0.894 99 L HN 0.083 nan 8.230 nan 0.000 0.432 100 V N -0.417 119.477 119.914 -0.033 0.000 2.255 100 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 100 V C 2.644 178.725 176.094 -0.023 0.000 1.051 100 V CA 1.754 64.043 62.300 -0.019 0.000 1.018 100 V CB -0.688 31.128 31.823 -0.011 0.000 0.641 100 V HN 0.426 nan 8.190 nan 0.000 0.445 101 L N -1.250 119.951 121.223 -0.037 0.000 2.051 101 L HA -0.267 4.073 4.340 -0.000 0.000 0.214 101 L C 2.277 179.133 176.870 -0.024 0.000 1.076 101 L CA 2.175 56.995 54.840 -0.032 0.000 0.758 101 L CB -0.719 41.311 42.059 -0.048 0.000 0.890 101 L HN 0.301 nan 8.230 nan 0.000 0.433 102 M N -1.915 117.667 119.600 -0.030 0.000 2.160 102 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 102 M C 1.967 178.262 176.300 -0.009 0.000 1.073 102 M CA 1.147 56.436 55.300 -0.018 0.000 1.142 102 M CB -0.139 32.448 32.600 -0.023 0.000 1.358 102 M HN 0.102 nan 8.290 nan 0.000 0.422 103 E N 0.227 120.420 120.200 -0.012 0.000 2.274 103 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 103 E C 1.486 178.085 176.600 -0.002 0.000 0.996 103 E CA 0.669 57.062 56.400 -0.011 0.000 0.840 103 E CB -0.408 29.282 29.700 -0.018 0.000 0.772 103 E HN 0.462 nan 8.360 nan 0.000 0.491 104 N N 1.480 120.182 118.700 0.002 0.000 2.084 104 N HA -0.182 4.557 4.740 -0.000 0.000 0.190 104 N C 1.762 177.285 175.510 0.021 0.000 1.030 104 N CA 1.020 54.077 53.050 0.012 0.000 0.849 104 N CB -0.306 38.185 38.487 0.006 0.000 1.012 104 N HN 0.349 nan 8.380 nan 0.000 0.423 105 E N 0.830 121.040 120.200 0.016 0.000 2.097 105 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 105 E C 1.855 178.482 176.600 0.045 0.000 1.000 105 E CA 1.072 57.487 56.400 0.026 0.000 0.804 105 E CB 0.108 29.818 29.700 0.018 0.000 0.740 105 E HN 0.283 nan 8.360 nan 0.000 0.454 106 R N -0.527 119.993 120.500 0.034 0.000 2.115 106 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 106 R C 2.385 178.720 176.300 0.060 0.000 1.111 106 R CA 1.606 57.732 56.100 0.043 0.000 0.976 106 R CB -0.199 30.105 30.300 0.006 0.000 0.870 106 R HN 0.207 nan 8.270 nan 0.000 0.445 107 T N 1.571 116.153 114.554 0.046 0.000 2.821 107 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 107 T C 1.870 176.656 174.700 0.142 0.000 1.046 107 T CA 0.879 63.026 62.100 0.078 0.000 1.139 107 T CB -0.047 68.863 68.868 0.069 0.000 0.871 107 T HN 0.133 nan 8.240 nan 0.000 0.454 108 L N 0.958 122.255 121.223 0.123 0.000 2.056 108 L HA -0.079 4.260 4.340 -0.000 0.000 0.207 108 L C 2.450 179.383 176.870 0.106 0.000 1.078 108 L CA 1.218 56.129 54.840 0.119 0.000 0.749 108 L CB -0.667 41.424 42.059 0.053 0.000 0.901 108 L HN 0.197 nan 8.230 nan 0.000 0.433 109 D N -0.015 120.458 120.400 0.121 0.000 2.144 109 D HA -0.206 4.434 4.640 -0.000 0.000 0.199 109 D C 1.916 178.252 176.300 0.060 0.000 0.984 109 D CA 1.063 55.169 54.000 0.176 0.000 0.834 109 D CB -0.225 40.732 40.800 0.262 0.000 0.955 109 D HN 0.158 nan 8.370 nan 0.000 0.465 110 F N 2.383 122.255 119.950 -0.129 0.000 2.043 110 F HA -0.276 4.251 4.527 -0.000 0.000 0.297 110 F C 2.443 178.083 175.800 -0.266 0.000 1.121 110 F CA 1.732 59.580 58.000 -0.252 0.000 1.199 110 F CB -0.579 38.257 39.000 -0.274 0.000 0.968 110 F HN 0.056 nan 8.300 nan 0.000 0.478 111 H N -0.585 118.334 119.070 -0.250 0.000 2.352 111 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 111 H C 2.023 177.174 175.328 -0.295 0.000 1.097 111 H CA 1.756 57.633 56.048 -0.285 0.000 1.311 111 H CB -0.803 28.846 29.762 -0.188 0.000 1.377 111 H HN 0.337 nan 8.280 nan 0.000 0.504 112 D N 0.358 120.708 120.400 -0.084 0.000 2.087 112 D HA -0.165 4.475 4.640 -0.000 0.000 0.192 112 D C 2.469 178.623 176.300 -0.243 0.000 0.993 112 D CA 1.937 55.870 54.000 -0.111 0.000 0.828 112 D CB -0.303 40.516 40.800 0.033 0.000 0.968 112 D HN 0.255 nan 8.370 nan 0.000 0.448 113 S N -0.070 115.347 115.700 -0.472 0.000 2.372 113 S HA -0.268 4.202 4.470 -0.000 0.000 0.227 113 S C 1.867 176.150 174.600 -0.528 0.000 1.044 113 S CA 1.878 59.626 58.200 -0.752 0.000 1.050 113 S CB -0.574 61.912 63.200 -1.190 0.000 0.901 113 S HN 0.243 nan 8.310 nan 0.000 0.447 114 N N 1.077 119.390 118.700 -0.645 0.000 2.149 114 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 114 N C 1.779 176.853 175.510 -0.726 0.000 1.019 114 N CA 1.488 54.076 53.050 -0.769 0.000 0.857 114 N CB -0.951 36.837 38.487 -1.165 0.000 0.997 114 N HN 0.393 nan 8.380 nan 0.000 0.426 115 V N 1.271 120.815 119.914 -0.616 0.000 2.323 115 V HA -0.125 3.995 4.120 -0.000 0.000 0.244 115 V C 2.414 178.408 176.094 -0.167 0.000 1.041 115 V CA 1.214 63.278 62.300 -0.394 0.000 1.025 115 V CB -0.344 31.307 31.823 -0.286 0.000 0.656 115 V HN 0.277 nan 8.190 nan 0.000 0.451 116 K N 0.170 120.497 120.400 -0.122 0.000 2.063 116 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 116 K C 2.078 178.745 176.600 0.112 0.000 1.048 116 K CA 1.753 58.086 56.287 0.077 0.000 0.928 116 K CB -0.246 32.328 32.500 0.123 0.000 0.713 116 K HN 0.433 nan 8.250 nan 0.000 0.442 117 N N 1.272 119.955 118.700 -0.029 0.000 2.043 117 N HA -0.195 4.544 4.740 -0.000 0.000 0.193 117 N C 1.741 177.261 175.510 0.017 0.000 1.037 117 N CA 0.878 53.917 53.050 -0.018 0.000 0.851 117 N CB -0.532 37.897 38.487 -0.096 0.000 1.027 117 N HN 0.079 nan 8.380 nan 0.000 0.422 118 L N 0.280 121.484 121.223 -0.031 0.000 2.012 118 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 118 L C 2.138 179.070 176.870 0.104 0.000 1.073 118 L CA 1.550 56.393 54.840 0.005 0.000 0.748 118 L CB -1.083 40.931 42.059 -0.075 0.000 0.891 118 L HN 0.197 nan 8.230 nan 0.000 0.431 119 Y N 0.638 120.968 120.300 0.049 0.000 2.053 119 Y HA -0.316 4.234 4.550 -0.000 0.000 0.277 119 Y C 2.374 178.369 175.900 0.158 0.000 1.159 119 Y CA 2.292 60.498 58.100 0.177 0.000 1.125 119 Y CB -0.475 38.145 38.460 0.265 0.000 0.969 119 Y HN 0.334 nan 8.280 nan 0.000 0.492 120 D N 0.076 120.602 120.400 0.209 0.000 2.149 120 D HA -0.204 4.436 4.640 -0.000 0.000 0.198 120 D C 2.105 178.394 176.300 -0.019 0.000 0.990 120 D CA 1.643 55.687 54.000 0.073 0.000 0.839 120 D CB -0.354 40.523 40.800 0.128 0.000 0.948 120 D HN 0.417 nan 8.370 nan 0.000 0.460 121 K N 0.848 121.252 120.400 0.006 0.000 2.009 121 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 121 K C 2.038 178.596 176.600 -0.069 0.000 1.049 121 K CA 1.176 57.458 56.287 -0.008 0.000 0.929 121 K CB -0.140 32.377 32.500 0.028 0.000 0.714 121 K HN -0.091 nan 8.250 nan 0.000 0.440 122 V N 1.635 121.490 119.914 -0.099 0.000 2.287 122 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 122 V C 2.634 178.414 176.094 -0.524 0.000 1.053 122 V CA 2.278 64.432 62.300 -0.244 0.000 1.027 122 V CB -0.736 30.976 31.823 -0.185 0.000 0.646 122 V HN 0.447 nan 8.190 nan 0.000 0.447 123 R N -0.046 120.108 120.500 -0.577 0.000 2.094 123 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 123 R C 2.319 178.438 176.300 -0.302 0.000 1.137 123 R CA 1.970 57.728 56.100 -0.571 0.000 0.943 123 R CB -0.384 29.737 30.300 -0.299 0.000 0.850 123 R HN 0.471 nan 8.270 nan 0.000 0.433 124 L N 0.618 121.741 121.223 -0.166 0.000 1.955 124 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 124 L C 2.772 179.600 176.870 -0.070 0.000 1.072 124 L CA 1.690 56.484 54.840 -0.078 0.000 0.755 124 L CB -0.856 41.185 42.059 -0.031 0.000 0.888 124 L HN 0.378 nan 8.230 nan 0.000 0.432 125 Q N -0.092 119.667 119.800 -0.069 0.000 2.421 125 Q HA -0.209 4.131 4.340 -0.000 0.000 0.215 125 Q C 1.376 177.355 176.000 -0.034 0.000 0.994 125 Q CA 1.172 56.968 55.803 -0.010 0.000 0.909 125 Q CB -0.132 28.588 28.738 -0.030 0.000 0.920 125 Q HN 0.539 nan 8.270 nan 0.000 0.451 126 L N -0.062 121.034 121.223 -0.212 0.000 3.062 126 L HA 0.156 4.495 4.340 -0.000 0.000 0.255 126 L C 1.102 177.923 176.870 -0.081 0.000 1.274 126 L CA -0.299 54.398 54.840 -0.238 0.000 1.047 126 L CB 0.063 41.777 42.059 -0.574 0.000 1.402 126 L HN 0.133 nan 8.230 nan 0.000 0.550 127 R N 1.143 121.645 120.500 0.004 0.000 2.442 127 R HA -0.273 4.066 4.340 -0.000 0.000 0.192 127 R C 0.089 176.430 176.300 0.068 0.000 0.989 127 R CA 2.452 58.579 56.100 0.044 0.000 0.362 127 R CB -0.341 30.008 30.300 0.082 0.000 0.682 127 R HN 0.385 nan 8.270 nan 0.000 0.252 128 D N -1.100 119.375 120.400 0.125 0.000 2.740 128 D HA 0.131 4.771 4.640 -0.000 0.000 0.301 128 D C -0.218 176.280 176.300 0.331 0.000 1.408 128 D CA -0.071 54.047 54.000 0.197 0.000 0.808 128 D CB 0.234 41.123 40.800 0.147 0.000 1.128 128 D HN 0.242 nan 8.370 nan 0.000 0.465 129 N N 0.663 119.506 118.700 0.238 0.000 2.280 129 N HA 0.196 4.936 4.740 -0.000 0.000 0.192 129 N C 0.069 175.499 175.510 -0.133 0.000 1.109 129 N CA 0.177 53.403 53.050 0.293 0.000 0.855 129 N CB 1.557 40.266 38.487 0.371 0.000 0.974 129 N HN 0.164 nan 8.380 nan 0.000 0.482 130 A N 0.308 122.881 122.820 -0.410 0.000 2.547 130 A HA 0.434 4.754 4.320 -0.000 0.000 0.297 130 A C -0.905 176.372 177.584 -0.511 0.000 1.056 130 A CA -0.710 50.862 52.037 -0.775 0.000 0.688 130 A CB 1.391 19.995 19.000 -0.661 0.000 1.282 130 A HN -0.036 nan 8.150 nan 0.000 0.400 131 K N 1.766 121.857 120.400 -0.515 0.000 2.278 131 K HA 0.134 4.453 4.320 -0.000 0.000 0.289 131 K C 0.025 176.563 176.600 -0.104 0.000 1.080 131 K CA 0.074 56.277 56.287 -0.140 0.000 0.934 131 K CB 0.564 33.034 32.500 -0.049 0.000 1.093 131 K HN 0.715 nan 8.250 nan 0.000 0.459 132 E N 4.153 124.332 120.200 -0.036 0.000 2.311 132 E HA -0.114 4.235 4.350 -0.000 0.000 0.247 132 E C 0.419 176.914 176.600 -0.175 0.000 1.215 132 E CA -0.261 56.050 56.400 -0.149 0.000 0.957 132 E CB 0.277 29.948 29.700 -0.048 0.000 1.020 132 E HN 0.462 nan 8.360 nan 0.000 0.461 133 L N 4.058 125.152 121.223 -0.215 0.000 2.349 133 L HA -0.076 4.263 4.340 -0.000 0.000 0.220 133 L C 1.697 178.492 176.870 -0.124 0.000 1.130 133 L CA 1.791 56.552 54.840 -0.132 0.000 0.791 133 L CB -0.337 41.659 42.059 -0.104 0.000 0.918 133 L HN 0.912 nan 8.230 nan 0.000 0.444 134 G N -0.160 108.530 108.800 -0.183 0.000 2.160 134 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 134 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 134 G C 0.428 175.249 174.900 -0.133 0.000 1.022 134 G CA 0.519 45.507 45.100 -0.187 0.000 0.741 134 G HN 0.538 nan 8.290 nan 0.000 0.508 135 N N -1.124 117.525 118.700 -0.086 0.000 2.307 135 N HA 0.429 5.169 4.740 -0.000 0.000 0.248 135 N C 1.290 176.851 175.510 0.085 0.000 1.322 135 N CA 0.647 53.716 53.050 0.032 0.000 0.861 135 N CB 0.162 38.663 38.487 0.023 0.000 1.303 135 N HN 1.521 nan 8.380 nan 0.000 0.498 136 G N -0.431 108.413 108.800 0.074 0.000 2.213 136 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.226 136 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.226 136 G C -0.226 174.769 174.900 0.159 0.000 0.992 136 G CA 0.127 45.331 45.100 0.173 0.000 0.632 136 G HN 0.475 nan 8.290 nan 0.000 0.511 137 C N 0.664 119.920 119.300 -0.074 0.000 2.456 137 C HA 0.829 5.289 4.460 -0.000 0.000 0.325 137 C C -0.404 174.313 174.990 -0.455 0.000 1.217 137 C CA -0.958 58.004 59.018 -0.094 0.000 1.687 137 C CB 0.559 28.335 27.740 0.060 0.000 2.270 137 C HN 0.298 nan 8.230 nan 0.000 0.499 138 F N 1.273 121.181 119.950 -0.070 0.000 2.467 138 F HA 0.474 5.001 4.527 0.000 0.000 0.336 138 F C 0.244 175.796 175.800 -0.414 0.000 1.123 138 F CA -0.617 57.213 58.000 -0.284 0.000 0.964 138 F CB 0.993 39.734 39.000 -0.433 0.000 1.136 138 F HN 0.570 nan 8.300 nan 0.000 0.447 139 E N 3.753 123.816 120.200 -0.228 0.000 2.115 139 E HA 0.399 4.749 4.350 -0.000 0.000 0.282 139 E C -1.023 175.337 176.600 -0.400 0.000 0.987 139 E CA -0.521 55.752 56.400 -0.211 0.000 0.797 139 E CB 0.589 30.230 29.700 -0.098 0.000 1.086 139 E HN 0.371 nan 8.360 nan 0.000 0.397 140 F N 2.912 122.783 119.950 -0.132 0.000 2.490 140 F HA 0.074 4.601 4.527 -0.000 0.000 0.336 140 F C 0.897 176.556 175.800 -0.235 0.000 1.178 140 F CA 0.125 58.000 58.000 -0.208 0.000 1.301 140 F CB 0.296 39.274 39.000 -0.038 0.000 1.175 140 F HN 0.616 nan 8.300 nan 0.000 0.593 141 Y N -1.632 118.773 120.300 0.174 0.000 2.397 141 Y HA 0.027 4.577 4.550 -0.000 0.000 0.292 141 Y C 1.149 176.977 175.900 -0.121 0.000 1.115 141 Y CA 0.228 58.308 58.100 -0.032 0.000 1.208 141 Y CB 0.030 38.401 38.460 -0.148 0.000 1.046 141 Y HN 0.389 nan 8.280 nan 0.000 0.552 142 H N 0.605 119.839 119.070 0.273 0.000 2.595 142 H HA 0.317 4.873 4.556 -0.000 0.000 0.346 142 H C -0.331 175.048 175.328 0.085 0.000 1.181 142 H CA -1.030 55.107 56.048 0.148 0.000 1.242 142 H CB 1.108 30.929 29.762 0.100 0.000 1.652 142 H HN -0.004 nan 8.280 nan 0.000 0.548 143 K N 0.400 120.909 120.400 0.181 0.000 2.355 143 K HA 0.168 4.488 4.320 -0.000 0.000 0.270 143 K C -0.334 176.234 176.600 -0.053 0.000 1.003 143 K CA 0.105 56.424 56.287 0.054 0.000 0.957 143 K CB 0.547 33.075 32.500 0.047 0.000 0.939 143 K HN 0.370 nan 8.250 nan 0.000 0.482 144 c N 4.444 122.956 118.600 -0.147 0.000 3.362 144 c HA 0.168 4.738 4.570 -0.000 0.000 0.276 144 c C -0.766 173.216 174.090 -0.181 0.000 1.102 144 c CA -0.994 55.163 56.329 -0.286 0.000 1.361 144 c CB -1.429 40.587 42.510 -0.825 0.000 1.822 144 c HN 0.944 nan 8.230 nan 0.000 0.538 145 D N 2.025 122.363 120.400 -0.103 0.000 2.346 145 D HA 0.042 4.682 4.640 -0.000 0.000 0.249 145 D C 1.055 177.301 176.300 -0.090 0.000 1.308 145 D CA -0.271 53.691 54.000 -0.064 0.000 0.987 145 D CB 0.463 41.236 40.800 -0.044 0.000 1.114 145 D HN 0.608 nan 8.370 nan 0.000 0.529 146 N N -0.477 118.177 118.700 -0.077 0.000 2.205 146 N HA -0.221 4.519 4.740 -0.000 0.000 0.186 146 N C 1.483 176.918 175.510 -0.126 0.000 1.015 146 N CA 1.281 54.252 53.050 -0.131 0.000 0.862 146 N CB -0.265 38.166 38.487 -0.092 0.000 0.986 146 N HN 0.690 nan 8.380 nan 0.000 0.429 147 E N 0.543 120.692 120.200 -0.085 0.000 2.110 147 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 147 E C 2.070 178.631 176.600 -0.066 0.000 0.988 147 E CA 1.164 57.522 56.400 -0.070 0.000 0.804 147 E CB -0.461 29.208 29.700 -0.052 0.000 0.745 147 E HN 0.423 nan 8.360 nan 0.000 0.458 148 c N -0.056 118.501 118.600 -0.071 0.000 2.492 148 c HA 0.130 4.699 4.570 -0.000 0.000 0.279 148 c C 2.572 176.630 174.090 -0.052 0.000 1.335 148 c CA 0.486 56.791 56.329 -0.040 0.000 1.734 148 c CB -0.557 41.906 42.510 -0.077 0.000 2.027 148 c HN 0.465 nan 8.230 nan 0.000 0.496 149 M N 1.270 120.781 119.600 -0.148 0.000 2.117 149 M HA -0.066 4.414 4.480 -0.000 0.000 0.262 149 M C 1.999 178.192 176.300 -0.178 0.000 1.065 149 M CA 1.815 57.010 55.300 -0.175 0.000 1.114 149 M CB -0.620 31.805 32.600 -0.291 0.000 1.361 149 M HN 0.444 nan 8.290 nan 0.000 0.408 150 E N -1.567 118.524 120.200 -0.182 0.000 2.150 150 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 150 E C 2.039 178.584 176.600 -0.092 0.000 0.985 150 E CA 1.096 57.397 56.400 -0.165 0.000 0.814 150 E CB -0.209 29.407 29.700 -0.140 0.000 0.752 150 E HN 0.455 nan 8.360 nan 0.000 0.466 151 S N 0.329 116.014 115.700 -0.024 0.000 2.368 151 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 151 S C 2.078 176.743 174.600 0.109 0.000 1.044 151 S CA 1.540 59.782 58.200 0.070 0.000 1.062 151 S CB -0.170 63.133 63.200 0.171 0.000 0.931 151 S HN 0.118 nan 8.310 nan 0.000 0.440 152 V N 1.366 121.318 119.914 0.063 0.000 2.307 152 V HA -0.083 4.037 4.120 -0.000 0.000 0.245 152 V C 2.544 178.583 176.094 -0.092 0.000 1.045 152 V CA 1.976 64.263 62.300 -0.021 0.000 1.024 152 V CB -0.793 30.965 31.823 -0.108 0.000 0.651 152 V HN 0.362 nan 8.190 nan 0.000 0.449 153 R N 0.427 120.775 120.500 -0.254 0.000 2.127 153 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 153 R C 2.369 178.572 176.300 -0.163 0.000 1.134 153 R CA 1.461 57.292 56.100 -0.448 0.000 0.975 153 R CB -0.495 29.480 30.300 -0.541 0.000 0.865 153 R HN 0.552 nan 8.270 nan 0.000 0.447 154 N N -0.571 118.080 118.700 -0.081 0.000 2.166 154 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 154 N C 1.122 176.642 175.510 0.017 0.000 1.019 154 N CA 1.635 54.672 53.050 -0.022 0.000 0.856 154 N CB 0.248 38.729 38.487 -0.010 0.000 0.993 154 N HN 0.408 nan 8.380 nan 0.000 0.426 155 G N -1.120 107.701 108.800 0.036 0.000 2.194 155 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.236 155 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.236 155 G C 0.620 175.561 174.900 0.068 0.000 0.987 155 G CA 0.727 45.862 45.100 0.059 0.000 0.635 155 G HN 0.412 nan 8.290 nan 0.000 0.520 156 T N 0.033 114.627 114.554 0.066 0.000 3.174 156 T HA 0.348 4.698 4.350 -0.000 0.000 0.269 156 T C 0.370 175.116 174.700 0.076 0.000 1.017 156 T CA -0.175 61.956 62.100 0.052 0.000 0.899 156 T CB 0.255 69.132 68.868 0.015 0.000 1.077 156 T HN 0.480 nan 8.240 nan 0.000 0.552 157 Y N 3.116 123.415 120.300 -0.002 0.000 2.480 157 Y HA 0.319 4.869 4.550 -0.000 0.000 0.338 157 Y C -0.405 175.514 175.900 0.032 0.000 1.220 157 Y CA 0.431 58.542 58.100 0.018 0.000 1.430 157 Y CB 0.399 38.873 38.460 0.023 0.000 1.311 157 Y HN 0.189 nan 8.280 nan 0.000 0.575 158 D N 4.683 124.888 120.400 -0.325 0.000 3.298 158 D HA -0.194 4.446 4.640 -0.000 0.000 0.140 158 D C -0.770 175.435 176.300 -0.157 0.000 0.891 158 D CA -0.129 53.785 54.000 -0.143 0.000 1.772 158 D CB -1.498 39.306 40.800 0.006 0.000 0.770 158 D HN 0.800 nan 8.370 nan 0.000 0.788 159 Y N 1.456 121.549 120.300 -0.344 0.000 2.821 159 Y HA -0.010 4.540 4.550 -0.000 0.000 0.300 159 Y C -0.671 175.148 175.900 -0.134 0.000 1.162 159 Y CA 0.527 58.481 58.100 -0.244 0.000 1.424 159 Y CB -0.224 38.098 38.460 -0.230 0.000 0.972 159 Y HN 0.303 nan 8.280 nan 0.000 0.561 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.038 63.100 -0.104 0.000 0.800 160 P CB 0.000 31.674 31.700 -0.043 0.000 0.726