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 1f80_1_B DATA FIRST_RESID 2 DATA SEQUENCE AYGIGLDITE LKRIASMAGR QKRFAERILT RSELDQYYEL SEARKNEFLA DATA SEQUENCE GRFAAKEAFS KAFGTGIGRQ LSFQDIEIRK DQNGKPYIIC TKLSQAAVHV DATA SEQUENCE SITHTKEYAA AQVVIERL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.528 177.584 -0.094 0.000 1.274 2 A CA 0.000 51.921 52.037 -0.194 0.000 0.836 2 A CB 0.000 18.948 19.000 -0.086 0.000 0.831 3 Y N 0.482 120.772 120.300 -0.016 0.000 2.436 3 Y HA 0.445 4.995 4.550 -0.001 0.000 0.288 3 Y C 1.598 177.462 175.900 -0.060 0.000 1.112 3 Y CA 0.399 58.474 58.100 -0.042 0.000 1.220 3 Y CB 0.675 39.104 38.460 -0.052 0.000 1.073 3 Y HN 1.006 nan 8.280 nan 0.000 0.552 4 G N 0.475 109.327 108.800 0.086 0.000 2.632 4 G HA2 0.535 4.495 3.960 -0.000 0.000 0.292 4 G HA3 0.535 4.495 3.960 -0.000 0.000 0.292 4 G C -1.710 173.183 174.900 -0.012 0.000 1.465 4 G CA -0.705 44.401 45.100 0.010 0.000 0.824 4 G HN 0.102 nan 8.290 nan 0.000 0.509 5 I N -1.636 118.921 120.570 -0.022 0.000 3.042 5 I HA 1.024 5.193 4.170 -0.000 0.000 0.310 5 I C -0.080 176.019 176.117 -0.030 0.000 1.117 5 I CA -1.443 59.846 61.300 -0.019 0.000 1.003 5 I CB 2.599 40.593 38.000 -0.010 0.000 1.228 5 I HN 1.036 nan 8.210 nan 0.000 0.443 6 G N 2.700 111.487 108.800 -0.021 0.000 2.732 6 G HA2 0.594 4.553 3.960 -0.000 0.000 0.296 6 G HA3 0.594 4.553 3.960 -0.000 0.000 0.296 6 G C -2.421 172.472 174.900 -0.011 0.000 1.448 6 G CA -0.558 44.528 45.100 -0.024 0.000 0.911 6 G HN 0.673 nan 8.290 nan 0.000 0.528 7 L N 0.709 121.924 121.223 -0.013 0.000 2.388 7 L HA 0.943 5.282 4.340 -0.000 0.000 0.264 7 L C -1.513 175.352 176.870 -0.009 0.000 0.998 7 L CA -0.616 54.218 54.840 -0.010 0.000 0.817 7 L CB 2.647 44.698 42.059 -0.013 0.000 1.338 7 L HN 0.653 nan 8.230 nan 0.000 0.414 8 D N 2.999 123.396 120.400 -0.005 0.000 2.927 8 D HA 0.560 5.200 4.640 -0.000 0.000 0.219 8 D C -1.610 174.706 176.300 0.027 0.000 1.248 8 D CA -0.195 53.812 54.000 0.011 0.000 0.861 8 D CB 1.617 42.416 40.800 -0.002 0.000 1.677 8 D HN 0.502 nan 8.370 nan 0.000 0.511 9 I N 2.561 123.158 120.570 0.046 0.000 2.436 9 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 9 I C -0.413 175.800 176.117 0.160 0.000 1.010 9 I CA -0.533 60.802 61.300 0.059 0.000 1.098 9 I CB 2.244 40.214 38.000 -0.050 0.000 1.266 9 I HN 0.272 nan 8.210 nan 0.000 0.434 10 T N 4.818 119.518 114.554 0.244 0.000 2.841 10 T HA 0.219 4.569 4.350 -0.000 0.000 0.283 10 T C -0.434 174.465 174.700 0.331 0.000 1.000 10 T CA -0.562 61.716 62.100 0.296 0.000 0.977 10 T CB 1.822 70.896 68.868 0.342 0.000 0.979 10 T HN 0.475 nan 8.240 nan 0.000 0.446 11 E N 3.083 123.431 120.200 0.247 0.000 2.257 11 E HA 0.165 4.514 4.350 -0.000 0.000 0.278 11 E C 0.865 177.458 176.600 -0.012 0.000 1.049 11 E CA -0.173 56.265 56.400 0.063 0.000 0.876 11 E CB 0.637 30.355 29.700 0.030 0.000 1.035 11 E HN 0.550 nan 8.360 nan 0.000 0.419 12 L N 4.226 125.409 121.223 -0.068 0.000 2.042 12 L HA -0.269 4.070 4.340 -0.000 0.000 0.210 12 L C 2.839 179.683 176.870 -0.044 0.000 1.076 12 L CA 2.017 56.844 54.840 -0.022 0.000 0.749 12 L CB -0.642 41.404 42.059 -0.020 0.000 0.893 12 L HN 0.529 nan 8.230 nan 0.000 0.432 13 K N 0.420 120.768 120.400 -0.087 0.000 2.097 13 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 13 K C 2.145 178.707 176.600 -0.063 0.000 1.049 13 K CA 1.618 57.864 56.287 -0.069 0.000 0.933 13 K CB -0.827 31.625 32.500 -0.080 0.000 0.717 13 K HN 0.305 nan 8.250 nan 0.000 0.442 14 R N -0.252 120.207 120.500 -0.068 0.000 2.073 14 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 14 R C 2.202 178.428 176.300 -0.123 0.000 1.134 14 R CA 1.539 57.588 56.100 -0.085 0.000 0.952 14 R CB -0.332 29.928 30.300 -0.066 0.000 0.850 14 R HN 0.382 nan 8.270 nan 0.000 0.433 15 I N 0.994 121.510 120.570 -0.091 0.000 2.163 15 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 15 I C 2.560 178.661 176.117 -0.027 0.000 1.085 15 I CA 1.577 62.835 61.300 -0.070 0.000 1.347 15 I CB -1.534 36.487 38.000 0.036 0.000 1.044 15 I HN 0.275 nan 8.210 nan 0.000 0.408 16 A N 0.640 123.456 122.820 -0.006 0.000 1.892 16 A HA -0.223 4.096 4.320 -0.000 0.000 0.218 16 A C 2.571 180.146 177.584 -0.016 0.000 1.188 16 A CA 2.497 54.540 52.037 0.011 0.000 0.631 16 A CB -0.893 18.109 19.000 0.003 0.000 0.822 16 A HN 0.481 nan 8.150 nan 0.000 0.447 17 S N -0.412 115.258 115.700 -0.050 0.000 2.368 17 S HA -0.168 4.301 4.470 -0.000 0.000 0.225 17 S C 2.037 176.583 174.600 -0.091 0.000 1.030 17 S CA 1.737 59.900 58.200 -0.061 0.000 0.999 17 S CB -0.423 62.733 63.200 -0.072 0.000 0.844 17 S HN 0.556 nan 8.310 nan 0.000 0.459 18 M N 1.146 120.648 119.600 -0.164 0.000 2.086 18 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 18 M C 2.541 178.743 176.300 -0.163 0.000 1.067 18 M CA 1.537 56.675 55.300 -0.270 0.000 1.116 18 M CB -0.564 31.676 32.600 -0.599 0.000 1.348 18 M HN 0.439 nan 8.290 nan 0.000 0.407 19 A N 0.091 122.890 122.820 -0.035 0.000 1.969 19 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 19 A C 2.254 179.880 177.584 0.070 0.000 1.169 19 A CA 1.767 53.874 52.037 0.117 0.000 0.635 19 A CB -1.312 17.815 19.000 0.212 0.000 0.810 19 A HN 0.566 nan 8.150 nan 0.000 0.445 20 G N -0.737 108.080 108.800 0.028 0.000 2.402 20 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 20 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 20 G C 1.749 176.655 174.900 0.010 0.000 1.162 20 G CA 0.913 46.026 45.100 0.023 0.000 0.777 20 G HN 0.520 nan 8.290 nan 0.000 0.539 21 R N -0.876 119.614 120.500 -0.016 0.000 2.115 21 R HA 0.080 4.420 4.340 -0.000 0.000 0.226 21 R C 0.624 176.916 176.300 -0.014 0.000 1.100 21 R CA 0.794 56.879 56.100 -0.025 0.000 0.980 21 R CB 0.112 30.379 30.300 -0.055 0.000 0.875 21 R HN 0.312 nan 8.270 nan 0.000 0.445 22 Q N -0.857 118.940 119.800 -0.004 0.000 2.533 22 Q HA 0.213 4.552 4.340 -0.000 0.000 0.251 22 Q C 0.036 176.083 176.000 0.078 0.000 0.966 22 Q CA -0.021 55.797 55.803 0.024 0.000 0.714 22 Q CB 1.589 30.325 28.738 -0.003 0.000 1.284 22 Q HN 0.103 nan 8.270 nan 0.000 0.478 23 K N 2.477 122.923 120.400 0.076 0.000 2.281 23 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 23 K C 1.227 177.895 176.600 0.112 0.000 1.046 23 K CA 1.881 58.229 56.287 0.102 0.000 0.938 23 K CB -0.242 32.309 32.500 0.085 0.000 0.737 23 K HN 0.620 nan 8.250 nan 0.000 0.458 24 R N -1.469 119.089 120.500 0.096 0.000 2.334 24 R HA 0.241 4.581 4.340 -0.000 0.000 0.216 24 R C 1.649 177.994 176.300 0.076 0.000 0.905 24 R CA 0.061 56.206 56.100 0.076 0.000 1.064 24 R CB -0.222 30.115 30.300 0.061 0.000 1.046 24 R HN 0.487 nan 8.270 nan 0.000 0.508 25 F N 1.623 121.533 119.950 -0.066 0.000 2.095 25 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 25 F C 2.084 177.772 175.800 -0.187 0.000 1.104 25 F CA 1.520 59.444 58.000 -0.127 0.000 1.232 25 F CB -0.386 38.530 39.000 -0.140 0.000 0.987 25 F HN 0.013 nan 8.300 nan 0.000 0.475 26 A N 0.039 122.631 122.820 -0.381 0.000 1.933 26 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 26 A C 2.136 179.442 177.584 -0.463 0.000 1.175 26 A CA 1.679 53.334 52.037 -0.638 0.000 0.628 26 A CB -0.849 17.701 19.000 -0.750 0.000 0.814 26 A HN 0.573 nan 8.150 nan 0.000 0.444 27 E N -0.820 119.235 120.200 -0.241 0.000 2.153 27 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 27 E C 2.263 178.778 176.600 -0.141 0.000 0.988 27 E CA 0.833 57.151 56.400 -0.137 0.000 0.811 27 E CB -0.132 29.551 29.700 -0.028 0.000 0.746 27 E HN 0.551 nan 8.360 nan 0.000 0.466 28 R N 0.451 120.847 120.500 -0.172 0.000 2.090 28 R HA -0.086 4.254 4.340 -0.000 0.000 0.228 28 R C 2.097 178.261 176.300 -0.227 0.000 1.110 28 R CA 0.798 56.819 56.100 -0.131 0.000 0.973 28 R CB 0.143 30.395 30.300 -0.079 0.000 0.869 28 R HN 0.110 nan 8.270 nan 0.000 0.440 29 I N 1.014 121.297 120.570 -0.479 0.000 2.333 29 I HA -0.049 4.121 4.170 -0.000 0.000 0.246 29 I C 1.114 177.054 176.117 -0.295 0.000 1.106 29 I CA 0.853 61.800 61.300 -0.589 0.000 1.411 29 I CB -0.643 36.862 38.000 -0.826 0.000 1.082 29 I HN 0.063 nan 8.210 nan 0.000 0.420 30 L N 0.928 121.977 121.223 -0.289 0.000 2.343 30 L HA 0.274 4.614 4.340 -0.000 0.000 0.275 30 L C 0.934 177.739 176.870 -0.108 0.000 1.056 30 L CA -0.524 54.203 54.840 -0.188 0.000 0.804 30 L CB 1.125 43.049 42.059 -0.226 0.000 1.203 30 L HN 0.171 nan 8.230 nan 0.000 0.440 31 T N -1.898 112.613 114.554 -0.071 0.000 2.732 31 T HA 0.145 4.494 4.350 -0.000 0.000 0.287 31 T C 1.078 175.761 174.700 -0.029 0.000 0.993 31 T CA -0.399 61.674 62.100 -0.044 0.000 0.966 31 T CB 1.071 69.913 68.868 -0.044 0.000 1.047 31 T HN 0.623 nan 8.240 nan 0.000 0.527 32 R N -0.284 120.211 120.500 -0.009 0.000 2.075 32 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 32 R C 2.748 179.061 176.300 0.022 0.000 1.126 32 R CA 1.509 57.617 56.100 0.014 0.000 0.963 32 R CB -0.727 29.587 30.300 0.023 0.000 0.858 32 R HN 0.760 nan 8.270 nan 0.000 0.435 33 S N 0.431 116.138 115.700 0.012 0.000 2.368 33 S HA -0.155 4.314 4.470 -0.000 0.000 0.225 33 S C 1.581 176.201 174.600 0.034 0.000 1.030 33 S CA 1.453 59.663 58.200 0.018 0.000 0.999 33 S CB -0.056 63.147 63.200 0.004 0.000 0.844 33 S HN 0.415 nan 8.310 nan 0.000 0.459 34 E N 0.612 120.835 120.200 0.039 0.000 2.072 34 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 34 E C 2.151 178.819 176.600 0.114 0.000 0.985 34 E CA 1.024 57.501 56.400 0.128 0.000 0.801 34 E CB -0.277 29.470 29.700 0.077 0.000 0.750 34 E HN 0.437 nan 8.360 nan 0.000 0.452 35 L N 1.321 122.547 121.223 0.005 0.000 2.046 35 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 35 L C 1.677 178.508 176.870 -0.066 0.000 1.077 35 L CA 1.428 56.211 54.840 -0.096 0.000 0.747 35 L CB -0.243 41.768 42.059 -0.079 0.000 0.896 35 L HN 0.155 nan 8.230 nan 0.000 0.432 36 D N -0.607 119.823 120.400 0.050 0.000 2.144 36 D HA -0.196 4.444 4.640 -0.000 0.000 0.200 36 D C 2.207 178.522 176.300 0.025 0.000 0.978 36 D CA 1.020 55.091 54.000 0.118 0.000 0.833 36 D CB -0.061 40.792 40.800 0.088 0.000 0.961 36 D HN 0.462 nan 8.370 nan 0.000 0.470 37 Q N -0.454 119.316 119.800 -0.051 0.000 2.084 37 Q HA -0.192 4.147 4.340 -0.000 0.000 0.202 37 Q C 2.089 177.844 176.000 -0.408 0.000 0.978 37 Q CA 1.128 56.816 55.803 -0.192 0.000 0.844 37 Q CB -0.306 28.331 28.738 -0.170 0.000 0.898 37 Q HN 0.460 nan 8.270 nan 0.000 0.426 38 Y N -0.090 119.846 120.300 -0.608 0.000 2.181 38 Y HA -0.293 4.256 4.550 -0.001 0.000 0.288 38 Y C 1.605 177.295 175.900 -0.351 0.000 1.146 38 Y CA 1.553 59.264 58.100 -0.648 0.000 1.164 38 Y CB -0.301 37.913 38.460 -0.408 0.000 0.982 38 Y HN 0.111 nan 8.280 nan 0.000 0.515 39 Y N 0.160 120.339 120.300 -0.202 0.000 2.333 39 Y HA -0.158 4.392 4.550 -0.000 0.000 0.290 39 Y C 2.617 178.380 175.900 -0.228 0.000 1.144 39 Y CA 0.815 58.770 58.100 -0.242 0.000 1.228 39 Y CB -0.367 38.045 38.460 -0.081 0.000 0.985 39 Y HN 0.407 nan 8.280 nan 0.000 0.542 40 E N 1.205 121.371 120.200 -0.056 0.000 2.511 40 E HA 0.118 4.468 4.350 -0.000 0.000 0.196 40 E C 0.331 176.856 176.600 -0.125 0.000 1.066 40 E CA 0.363 56.715 56.400 -0.080 0.000 0.871 40 E CB -0.735 28.918 29.700 -0.078 0.000 0.863 40 E HN 0.409 nan 8.360 nan 0.000 0.520 41 L N 0.573 121.680 121.223 -0.195 0.000 2.352 41 L HA 0.489 4.828 4.340 -0.000 0.000 0.269 41 L C 1.138 177.912 176.870 -0.160 0.000 1.034 41 L CA -0.972 53.758 54.840 -0.183 0.000 0.806 41 L CB 1.881 43.803 42.059 -0.228 0.000 1.244 41 L HN 0.204 nan 8.230 nan 0.000 0.447 42 S N 0.286 115.920 115.700 -0.111 0.000 2.598 42 S HA 0.100 4.569 4.470 -0.000 0.000 0.256 42 S C 1.226 175.769 174.600 -0.093 0.000 1.350 42 S CA 0.333 58.482 58.200 -0.086 0.000 0.984 42 S CB 0.799 63.965 63.200 -0.058 0.000 0.930 42 S HN 0.757 nan 8.310 nan 0.000 0.577 43 E N 0.709 120.869 120.200 -0.066 0.000 2.110 43 E HA 0.030 4.379 4.350 -0.000 0.000 0.193 43 E C 2.278 178.859 176.600 -0.032 0.000 0.988 43 E CA 1.841 58.210 56.400 -0.051 0.000 0.804 43 E CB -1.403 28.279 29.700 -0.031 0.000 0.745 43 E HN 0.984 nan 8.360 nan 0.000 0.458 44 A N 0.756 123.558 122.820 -0.030 0.000 1.821 44 A HA 0.164 4.483 4.320 -0.000 0.000 0.215 44 A C 2.784 180.359 177.584 -0.015 0.000 1.214 44 A CA 3.148 55.174 52.037 -0.019 0.000 0.608 44 A CB -1.202 17.785 19.000 -0.022 0.000 0.862 44 A HN 0.861 nan 8.150 nan 0.000 0.448 45 R N 0.173 120.656 120.500 -0.028 0.000 2.267 45 R HA -0.236 4.103 4.340 -0.000 0.000 0.259 45 R C 2.045 178.359 176.300 0.024 0.000 1.192 45 R CA 2.483 58.572 56.100 -0.019 0.000 1.013 45 R CB -1.361 28.915 30.300 -0.041 0.000 0.877 45 R HN 0.750 nan 8.270 nan 0.000 0.474 46 K N -0.501 119.897 120.400 -0.004 0.000 2.025 46 K HA -0.058 4.261 4.320 -0.000 0.000 0.207 46 K C 2.124 178.879 176.600 0.258 0.000 1.049 46 K CA 1.667 57.988 56.287 0.056 0.000 0.933 46 K CB -0.127 32.290 32.500 -0.138 0.000 0.714 46 K HN 0.620 nan 8.250 nan 0.000 0.438 47 N N 0.648 119.444 118.700 0.160 0.000 2.244 47 N HA -0.162 4.577 4.740 -0.000 0.000 0.183 47 N C 1.681 177.275 175.510 0.140 0.000 1.016 47 N CA 1.056 54.201 53.050 0.159 0.000 0.866 47 N CB 0.140 38.682 38.487 0.092 0.000 0.980 47 N HN 0.308 nan 8.380 nan 0.000 0.430 48 E N 0.581 120.834 120.200 0.087 0.000 2.158 48 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 48 E C 1.589 178.250 176.600 0.101 0.000 0.982 48 E CA 0.598 57.006 56.400 0.013 0.000 0.823 48 E CB -0.462 29.096 29.700 -0.237 0.000 0.766 48 E HN 0.424 nan 8.360 nan 0.000 0.468 49 F N 1.874 121.842 119.950 0.030 0.000 2.146 49 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 49 F C 2.157 178.013 175.800 0.094 0.000 1.096 49 F CA 0.949 58.998 58.000 0.081 0.000 1.275 49 F CB -0.106 38.952 39.000 0.097 0.000 1.008 49 F HN 0.053 nan 8.300 nan 0.000 0.480 50 L N 1.047 122.423 121.223 0.256 0.000 2.017 50 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 50 L C 2.482 179.356 176.870 0.006 0.000 1.073 50 L CA 2.178 57.027 54.840 0.016 0.000 0.745 50 L CB -1.494 40.568 42.059 0.005 0.000 0.894 50 L HN 0.169 nan 8.230 nan 0.000 0.432 51 A N -0.617 122.269 122.820 0.111 0.000 1.933 51 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 51 A C 2.322 180.023 177.584 0.196 0.000 1.175 51 A CA 1.583 53.724 52.037 0.173 0.000 0.628 51 A CB -1.557 17.555 19.000 0.186 0.000 0.814 51 A HN 0.548 nan 8.150 nan 0.000 0.444 52 G N -0.888 108.019 108.800 0.179 0.000 2.402 52 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 52 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 52 G C 1.699 176.567 174.900 -0.053 0.000 1.162 52 G CA 1.012 46.169 45.100 0.095 0.000 0.777 52 G HN 0.449 nan 8.290 nan 0.000 0.539 53 R N -0.472 119.918 120.500 -0.183 0.000 2.090 53 R HA 0.124 4.464 4.340 -0.000 0.000 0.228 53 R C 2.094 178.350 176.300 -0.073 0.000 1.110 53 R CA 0.587 56.550 56.100 -0.229 0.000 0.973 53 R CB -0.884 29.160 30.300 -0.427 0.000 0.869 53 R HN 0.449 nan 8.270 nan 0.000 0.440 54 F N 0.524 120.388 119.950 -0.144 0.000 2.134 54 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 54 F C 2.013 177.839 175.800 0.043 0.000 1.097 54 F CA 1.445 59.409 58.000 -0.060 0.000 1.264 54 F CB -0.258 38.712 39.000 -0.050 0.000 1.001 54 F HN 0.062 nan 8.300 nan 0.000 0.479 55 A N 0.508 123.376 122.820 0.081 0.000 1.902 55 A HA -0.107 4.212 4.320 -0.000 0.000 0.217 55 A C 2.367 179.907 177.584 -0.074 0.000 1.181 55 A CA 1.751 53.785 52.037 -0.005 0.000 0.623 55 A CB -1.574 17.465 19.000 0.066 0.000 0.818 55 A HN 0.505 nan 8.150 nan 0.000 0.443 56 A N -0.377 122.407 122.820 -0.059 0.000 1.972 56 A HA -0.139 4.180 4.320 -0.000 0.000 0.219 56 A C 2.097 179.669 177.584 -0.020 0.000 1.169 56 A CA 1.742 53.754 52.037 -0.041 0.000 0.635 56 A CB -0.346 18.614 19.000 -0.067 0.000 0.810 56 A HN 0.564 nan 8.150 nan 0.000 0.446 57 K N -0.650 119.710 120.400 -0.067 0.000 2.167 57 K HA -0.031 4.288 4.320 -0.000 0.000 0.203 57 K C 1.811 178.380 176.600 -0.051 0.000 1.052 57 K CA 0.902 57.177 56.287 -0.020 0.000 0.956 57 K CB -0.051 32.487 32.500 0.064 0.000 0.735 57 K HN 0.381 nan 8.250 nan 0.000 0.451 58 E N 1.004 121.084 120.200 -0.201 0.000 2.072 58 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 58 E C 2.075 178.628 176.600 -0.078 0.000 0.985 58 E CA 1.127 57.406 56.400 -0.201 0.000 0.801 58 E CB -0.100 29.408 29.700 -0.321 0.000 0.750 58 E HN 0.270 nan 8.360 nan 0.000 0.452 59 A N 0.817 123.612 122.820 -0.042 0.000 1.902 59 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 59 A C 2.066 179.657 177.584 0.012 0.000 1.181 59 A CA 1.192 53.223 52.037 -0.009 0.000 0.623 59 A CB -0.792 18.212 19.000 0.007 0.000 0.818 59 A HN 0.291 nan 8.150 nan 0.000 0.443 60 F N 1.970 121.882 119.950 -0.062 0.000 2.102 60 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 60 F C 2.765 178.553 175.800 -0.021 0.000 1.105 60 F CA 2.161 60.136 58.000 -0.041 0.000 1.239 60 F CB -0.397 38.554 39.000 -0.082 0.000 0.991 60 F HN 0.316 nan 8.300 nan 0.000 0.474 61 S N -0.167 115.524 115.700 -0.014 0.000 2.419 61 S HA -0.244 4.226 4.470 -0.000 0.000 0.235 61 S C 1.907 176.461 174.600 -0.077 0.000 1.019 61 S CA 1.467 59.617 58.200 -0.082 0.000 0.982 61 S CB -0.684 62.459 63.200 -0.095 0.000 0.789 61 S HN 0.564 nan 8.310 nan 0.000 0.490 62 K N 1.284 121.633 120.400 -0.086 0.000 2.076 62 K HA 0.258 4.578 4.320 -0.000 0.000 0.204 62 K C 2.627 179.175 176.600 -0.086 0.000 1.051 62 K CA 0.913 57.162 56.287 -0.063 0.000 0.949 62 K CB -0.479 31.994 32.500 -0.046 0.000 0.726 62 K HN 0.452 nan 8.250 nan 0.000 0.443 63 A N 1.073 123.811 122.820 -0.136 0.000 1.902 63 A HA -0.177 4.142 4.320 -0.000 0.000 0.217 63 A C 1.963 179.446 177.584 -0.168 0.000 1.181 63 A CA 1.173 53.122 52.037 -0.147 0.000 0.623 63 A CB -0.716 18.172 19.000 -0.187 0.000 0.818 63 A HN 0.346 nan 8.150 nan 0.000 0.443 64 F N 0.269 119.925 119.950 -0.491 0.000 2.269 64 F HA 0.134 4.660 4.527 -0.001 0.000 0.301 64 F C 1.780 177.452 175.800 -0.214 0.000 1.082 64 F CA 1.599 59.344 58.000 -0.424 0.000 1.360 64 F CB -0.033 38.648 39.000 -0.533 0.000 1.041 64 F HN 0.431 nan 8.300 nan 0.000 0.512 65 G N -1.138 107.616 108.800 -0.077 0.000 2.179 65 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 65 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 65 G C 0.855 175.725 174.900 -0.051 0.000 0.990 65 G CA 0.700 45.734 45.100 -0.110 0.000 0.646 65 G HN 0.694 nan 8.290 nan 0.000 0.517 66 T N -2.212 112.368 114.554 0.042 0.000 3.041 66 T HA 0.572 4.922 4.350 -0.000 0.000 0.276 66 T C 1.759 176.478 174.700 0.032 0.000 0.948 66 T CA 1.383 63.510 62.100 0.044 0.000 0.885 66 T CB 1.143 70.074 68.868 0.104 0.000 1.175 66 T HN 2.295 nan 8.240 nan 0.000 0.529 67 G N 2.250 111.062 108.800 0.020 0.000 2.860 67 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.553 67 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.553 67 G C -0.542 174.316 174.900 -0.070 0.000 1.439 67 G CA -0.540 44.542 45.100 -0.031 0.000 0.879 67 G HN 0.451 nan 8.290 nan 0.000 0.545 68 I N 2.105 122.576 120.570 -0.165 0.000 2.634 68 I HA 0.526 4.696 4.170 -0.000 0.000 0.284 68 I C 1.481 177.498 176.117 -0.167 0.000 1.124 68 I CA 1.820 62.941 61.300 -0.299 0.000 1.417 68 I CB 0.093 37.696 38.000 -0.662 0.000 1.396 68 I HN 1.762 nan 8.210 nan 0.000 0.571 69 G N 4.234 112.947 108.800 -0.144 0.000 2.553 69 G HA2 0.146 4.106 3.960 -0.000 0.000 0.106 69 G HA3 0.146 4.106 3.960 -0.000 0.000 0.106 69 G C 0.801 175.682 174.900 -0.032 0.000 1.126 69 G CA 0.241 45.306 45.100 -0.059 0.000 1.075 69 G HN 0.549 nan 8.290 nan 0.000 0.472 70 R N -0.208 120.289 120.500 -0.005 0.000 2.083 70 R HA 0.019 4.359 4.340 -0.000 0.000 0.237 70 R C 2.382 178.693 176.300 0.017 0.000 1.137 70 R CA 2.697 58.802 56.100 0.008 0.000 0.951 70 R CB -1.572 28.736 30.300 0.014 0.000 0.851 70 R HN 0.707 nan 8.270 nan 0.000 0.434 71 Q N -1.422 118.401 119.800 0.038 0.000 2.403 71 Q HA 0.371 4.710 4.340 -0.000 0.000 0.203 71 Q C -0.537 175.505 176.000 0.069 0.000 0.932 71 Q CA 0.299 56.155 55.803 0.089 0.000 0.945 71 Q CB 0.515 29.346 28.738 0.156 0.000 1.045 71 Q HN 0.416 nan 8.270 nan 0.000 0.511 72 L N -0.668 120.539 121.223 -0.027 0.000 2.751 72 L HA 0.347 4.687 4.340 -0.000 0.000 0.261 72 L C -1.360 175.396 176.870 -0.191 0.000 0.927 72 L CA -0.234 54.521 54.840 -0.142 0.000 0.968 72 L CB 2.073 43.983 42.059 -0.248 0.000 1.432 72 L HN -0.123 nan 8.230 nan 0.000 0.439 73 S N 2.855 118.449 115.700 -0.176 0.000 2.690 73 S HA 0.551 5.020 4.470 -0.000 0.000 0.291 73 S C 0.893 175.366 174.600 -0.210 0.000 1.138 73 S CA -0.303 57.795 58.200 -0.171 0.000 1.013 73 S CB 0.703 63.870 63.200 -0.055 0.000 1.053 73 S HN 0.499 nan 8.310 nan 0.000 0.539 74 F N 1.267 121.183 119.950 -0.057 0.000 2.234 74 F HA 0.009 4.535 4.527 -0.001 0.000 0.299 74 F C 2.615 178.351 175.800 -0.107 0.000 1.087 74 F CA 0.859 58.811 58.000 -0.081 0.000 1.340 74 F CB -0.188 38.781 39.000 -0.052 0.000 1.031 74 F HN 0.503 nan 8.300 nan 0.000 0.500 75 Q N 0.017 119.868 119.800 0.086 0.000 2.291 75 Q HA -0.130 4.210 4.340 -0.000 0.000 0.205 75 Q C 1.118 177.090 176.000 -0.046 0.000 0.970 75 Q CA 1.051 56.862 55.803 0.013 0.000 0.876 75 Q CB -0.475 28.273 28.738 0.017 0.000 0.935 75 Q HN 0.443 nan 8.270 nan 0.000 0.455 76 D N -0.223 120.127 120.400 -0.084 0.000 2.340 76 D HA 0.101 4.741 4.640 -0.000 0.000 0.220 76 D C 0.230 176.406 176.300 -0.207 0.000 1.039 76 D CA 0.244 54.167 54.000 -0.128 0.000 0.866 76 D CB 0.595 41.310 40.800 -0.143 0.000 0.913 76 D HN 0.243 nan 8.370 nan 0.000 0.523 77 I N 0.805 121.242 120.570 -0.222 0.000 2.406 77 I HA 0.264 4.433 4.170 -0.000 0.000 0.290 77 I C -0.095 175.871 176.117 -0.250 0.000 0.999 77 I CA -0.679 60.415 61.300 -0.344 0.000 1.124 77 I CB 2.187 39.939 38.000 -0.414 0.000 1.289 77 I HN -0.297 nan 8.210 nan 0.000 0.441 78 E N 6.230 126.264 120.200 -0.276 0.000 2.256 78 E HA 0.537 4.886 4.350 -0.000 0.000 0.268 78 E C -1.557 174.883 176.600 -0.267 0.000 0.877 78 E CA -0.789 55.480 56.400 -0.218 0.000 0.757 78 E CB 1.871 31.473 29.700 -0.164 0.000 1.183 78 E HN 0.404 nan 8.360 nan 0.000 0.418 79 I N 3.960 124.387 120.570 -0.239 0.000 2.331 79 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 79 I C 0.185 176.133 176.117 -0.282 0.000 0.998 79 I CA -0.032 61.106 61.300 -0.269 0.000 1.267 79 I CB 1.169 39.041 38.000 -0.214 0.000 1.386 79 I HN 0.452 nan 8.210 nan 0.000 0.476 80 R N 3.976 124.179 120.500 -0.494 0.000 2.854 80 R HA 0.849 5.189 4.340 -0.000 0.000 0.271 80 R C -0.419 175.687 176.300 -0.323 0.000 0.996 80 R CA -1.139 54.685 56.100 -0.460 0.000 0.961 80 R CB 1.322 31.212 30.300 -0.683 0.000 1.182 80 R HN 0.525 nan 8.270 nan 0.000 0.479 81 K N 1.227 121.604 120.400 -0.038 0.000 2.110 81 K HA 0.238 4.557 4.320 -0.000 0.000 0.263 81 K C -0.284 176.482 176.600 0.276 0.000 0.975 81 K CA -0.753 55.603 56.287 0.116 0.000 0.895 81 K CB 0.578 33.139 32.500 0.101 0.000 1.060 81 K HN 0.759 nan 8.250 nan 0.000 0.448 82 D N -0.057 120.530 120.400 0.312 0.000 2.511 82 D HA 0.054 4.694 4.640 -0.000 0.000 0.283 82 D C 1.103 177.477 176.300 0.122 0.000 1.198 82 D CA 0.041 54.190 54.000 0.249 0.000 1.097 82 D CB -0.058 40.813 40.800 0.119 0.000 1.160 82 D HN 0.538 nan 8.370 nan 0.000 0.589 83 Q N -0.441 119.397 119.800 0.063 0.000 1.967 83 Q HA -0.238 4.102 4.340 -0.000 0.000 0.210 83 Q C 1.468 177.497 176.000 0.049 0.000 1.005 83 Q CA 2.187 58.015 55.803 0.042 0.000 0.862 83 Q CB -0.567 28.182 28.738 0.018 0.000 0.939 83 Q HN 0.472 nan 8.270 nan 0.000 0.417 84 N N -1.146 117.582 118.700 0.047 0.000 2.449 84 N HA 0.088 4.827 4.740 -0.000 0.000 0.191 84 N C 0.216 175.763 175.510 0.061 0.000 1.161 84 N CA 0.652 53.730 53.050 0.047 0.000 0.863 84 N CB 0.605 39.115 38.487 0.037 0.000 0.980 84 N HN 0.470 nan 8.380 nan 0.000 0.458 85 G N -1.932 106.917 108.800 0.082 0.000 2.232 85 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.226 85 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.226 85 G C 0.409 175.374 174.900 0.108 0.000 0.996 85 G CA 0.204 45.359 45.100 0.091 0.000 0.626 85 G HN 0.617 nan 8.290 nan 0.000 0.509 86 K N 2.104 122.571 120.400 0.111 0.000 2.414 86 K HA 0.592 4.912 4.320 -0.000 0.000 0.272 86 K C -1.575 175.126 176.600 0.170 0.000 0.993 86 K CA -0.242 56.118 56.287 0.121 0.000 0.964 86 K CB -0.472 32.092 32.500 0.107 0.000 0.925 86 K HN 0.441 nan 8.250 nan 0.000 0.487 87 P HA 0.403 nan 4.420 nan 0.000 0.282 87 P C -1.274 176.125 177.300 0.165 0.000 1.249 87 P CA -0.031 63.122 63.100 0.089 0.000 0.806 87 P CB 0.272 31.991 31.700 0.032 0.000 0.984 88 Y N 0.051 120.353 120.300 0.004 0.000 2.638 88 Y HA 0.724 5.273 4.550 -0.001 0.000 0.335 88 Y C -1.384 174.490 175.900 -0.044 0.000 1.155 88 Y CA -1.484 56.612 58.100 -0.007 0.000 1.046 88 Y CB 0.982 39.441 38.460 -0.001 0.000 1.303 88 Y HN 0.134 nan 8.280 nan 0.000 0.460 89 I N 3.519 124.078 120.570 -0.017 0.000 2.474 89 I HA 0.402 4.572 4.170 -0.000 0.000 0.294 89 I C -1.060 174.994 176.117 -0.106 0.000 1.005 89 I CA -1.026 60.172 61.300 -0.170 0.000 1.113 89 I CB 1.836 39.714 38.000 -0.203 0.000 1.289 89 I HN 0.463 nan 8.210 nan 0.000 0.436 90 I N 5.379 125.830 120.570 -0.197 0.000 2.389 90 I HA 0.251 4.420 4.170 -0.000 0.000 0.288 90 I C -0.509 175.474 176.117 -0.224 0.000 0.999 90 I CA -0.529 60.697 61.300 -0.123 0.000 1.129 90 I CB 1.415 39.373 38.000 -0.069 0.000 1.288 90 I HN 0.550 nan 8.210 nan 0.000 0.444 91 C N 6.082 125.259 119.300 -0.206 0.000 2.369 91 C HA 0.405 4.865 4.460 -0.000 0.000 0.322 91 C C 1.832 176.760 174.990 -0.102 0.000 1.258 91 C CA -0.111 58.752 59.018 -0.258 0.000 1.487 91 C CB 0.651 28.170 27.740 -0.368 0.000 2.165 91 C HN 1.002 nan 8.230 nan 0.000 0.483 92 T N 1.838 116.330 114.554 -0.102 0.000 2.849 92 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 92 T C 1.232 175.933 174.700 0.001 0.000 1.066 92 T CA 1.289 63.363 62.100 -0.043 0.000 1.130 92 T CB -0.169 68.670 68.868 -0.048 0.000 0.864 92 T HN 0.744 nan 8.240 nan 0.000 0.481 93 K N 0.662 121.065 120.400 0.005 0.000 2.444 93 K HA 0.382 4.701 4.320 -0.000 0.000 0.193 93 K C 0.478 177.207 176.600 0.216 0.000 1.024 93 K CA -0.015 56.335 56.287 0.104 0.000 1.077 93 K CB -0.026 32.532 32.500 0.096 0.000 0.833 93 K HN 0.457 nan 8.250 nan 0.000 0.517 94 L N 0.959 122.292 121.223 0.184 0.000 2.317 94 L HA 0.160 4.499 4.340 -0.000 0.000 0.281 94 L C 1.067 178.016 176.870 0.132 0.000 1.024 94 L CA -0.216 54.756 54.840 0.220 0.000 0.810 94 L CB 1.827 44.046 42.059 0.266 0.000 1.240 94 L HN 0.032 nan 8.230 nan 0.000 0.427 95 S N 0.543 116.313 115.700 0.117 0.000 2.691 95 S HA 0.117 4.586 4.470 -0.000 0.000 0.258 95 S C 0.568 175.213 174.600 0.076 0.000 1.078 95 S CA -0.431 57.816 58.200 0.080 0.000 1.000 95 S CB 0.521 63.756 63.200 0.059 0.000 0.942 95 S HN 0.644 nan 8.310 nan 0.000 0.521 96 Q N 1.360 121.213 119.800 0.088 0.000 2.217 96 Q HA 0.670 5.010 4.340 -0.000 0.000 0.340 96 Q C -0.689 175.398 176.000 0.146 0.000 0.893 96 Q CA 0.002 55.859 55.803 0.090 0.000 1.142 96 Q CB 1.435 30.211 28.738 0.063 0.000 1.288 96 Q HN 0.610 nan 8.270 nan 0.000 0.426 97 A N 0.155 123.066 122.820 0.152 0.000 2.515 97 A HA 0.863 5.182 4.320 -0.000 0.000 0.298 97 A C -1.132 176.508 177.584 0.093 0.000 1.059 97 A CA -0.505 51.643 52.037 0.185 0.000 0.698 97 A CB 1.454 20.619 19.000 0.275 0.000 1.289 97 A HN 0.254 nan 8.150 nan 0.000 0.404 98 A N 0.633 123.467 122.820 0.023 0.000 2.304 98 A HA 0.697 5.017 4.320 -0.000 0.000 0.301 98 A C -0.472 177.051 177.584 -0.102 0.000 1.132 98 A CA -0.368 51.631 52.037 -0.063 0.000 0.819 98 A CB 0.613 19.553 19.000 -0.100 0.000 1.094 98 A HN 1.371 nan 8.150 nan 0.000 0.492 99 V N 3.593 123.405 119.914 -0.169 0.000 2.540 99 V HA 0.413 4.533 4.120 -0.000 0.000 0.302 99 V C -0.675 175.231 176.094 -0.313 0.000 1.035 99 V CA -0.614 61.631 62.300 -0.093 0.000 0.873 99 V CB 1.517 33.416 31.823 0.127 0.000 0.992 99 V HN 0.937 nan 8.190 nan 0.000 0.428 100 H N 2.513 121.644 119.070 0.103 0.000 2.572 100 H HA 0.759 5.315 4.556 -0.000 0.000 0.359 100 H C -0.953 174.426 175.328 0.085 0.000 1.134 100 H CA -0.473 55.623 56.048 0.079 0.000 1.187 100 H CB 2.559 32.346 29.762 0.041 0.000 1.597 100 H HN 0.469 nan 8.280 nan 0.000 0.524 101 V N 1.811 121.844 119.914 0.198 0.000 2.841 101 V HA 0.466 4.586 4.120 -0.000 0.000 0.310 101 V C -0.860 175.292 176.094 0.096 0.000 1.090 101 V CA -0.377 61.998 62.300 0.127 0.000 0.930 101 V CB 2.310 34.187 31.823 0.089 0.000 1.014 101 V HN 0.778 nan 8.190 nan 0.000 0.425 102 S N 6.166 121.900 115.700 0.058 0.000 2.538 102 S HA 0.774 5.244 4.470 -0.000 0.000 0.288 102 S C -1.142 173.458 174.600 -0.001 0.000 1.108 102 S CA -0.575 57.645 58.200 0.034 0.000 0.971 102 S CB 1.187 64.402 63.200 0.025 0.000 1.041 102 S HN 0.625 nan 8.310 nan 0.000 0.483 103 I N 3.134 123.693 120.570 -0.018 0.000 2.465 103 I HA 0.448 4.617 4.170 -0.000 0.000 0.291 103 I C 0.052 176.097 176.117 -0.121 0.000 1.014 103 I CA -0.433 60.818 61.300 -0.081 0.000 1.093 103 I CB 2.328 40.278 38.000 -0.084 0.000 1.267 103 I HN 0.523 nan 8.210 nan 0.000 0.431 104 T N 4.303 118.731 114.554 -0.209 0.000 2.906 104 T HA 0.550 4.900 4.350 -0.000 0.000 0.295 104 T C -1.218 173.263 174.700 -0.365 0.000 1.075 104 T CA -0.471 61.523 62.100 -0.177 0.000 1.005 104 T CB 1.222 70.057 68.868 -0.054 0.000 1.136 104 T HN 0.485 nan 8.240 nan 0.000 0.498 105 H N 1.145 120.254 119.070 0.065 0.000 2.806 105 H HA 0.521 5.077 4.556 -0.000 0.000 0.367 105 H C -0.052 175.324 175.328 0.080 0.000 1.136 105 H CA -0.502 55.593 56.048 0.078 0.000 1.178 105 H CB 2.081 31.884 29.762 0.069 0.000 1.718 105 H HN 0.844 nan 8.280 nan 0.000 0.540 106 T N -2.396 112.298 114.554 0.234 0.000 2.762 106 T HA 0.459 4.809 4.350 -0.000 0.000 0.272 106 T C 1.468 176.247 174.700 0.132 0.000 0.982 106 T CA -0.184 62.016 62.100 0.167 0.000 1.013 106 T CB 1.100 70.076 68.868 0.179 0.000 1.309 106 T HN 0.530 nan 8.240 nan 0.000 0.572 107 K N -0.009 120.442 120.400 0.084 0.000 2.097 107 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 107 K C 1.852 178.446 176.600 -0.010 0.000 1.050 107 K CA 1.929 58.237 56.287 0.035 0.000 0.938 107 K CB -1.158 31.355 32.500 0.022 0.000 0.718 107 K HN 0.849 nan 8.250 nan 0.000 0.442 108 E N -2.371 117.802 120.200 -0.044 0.000 2.389 108 E HA 0.168 4.517 4.350 -0.000 0.000 0.199 108 E C -0.608 175.738 176.600 -0.425 0.000 0.978 108 E CA -0.196 56.040 56.400 -0.274 0.000 0.912 108 E CB 0.394 29.813 29.700 -0.467 0.000 0.907 108 E HN 0.599 nan 8.360 nan 0.000 0.494 109 Y N -0.128 120.222 120.300 0.083 0.000 2.499 109 Y HA 0.567 5.117 4.550 -0.000 0.000 0.347 109 Y C -0.451 175.526 175.900 0.128 0.000 0.987 109 Y CA -1.246 56.906 58.100 0.088 0.000 1.044 109 Y CB 1.932 40.428 38.460 0.060 0.000 1.245 109 Y HN -0.189 nan 8.280 nan 0.000 0.461 110 A N 1.584 124.587 122.820 0.304 0.000 2.331 110 A HA 0.936 5.256 4.320 -0.000 0.000 0.320 110 A C -1.113 176.514 177.584 0.072 0.000 1.138 110 A CA -0.340 51.798 52.037 0.169 0.000 0.790 110 A CB 0.628 19.772 19.000 0.240 0.000 1.206 110 A HN 0.865 nan 8.150 nan 0.000 0.470 111 A N 1.052 123.833 122.820 -0.065 0.000 2.435 111 A HA 0.971 5.291 4.320 -0.000 0.000 0.304 111 A C -0.313 177.225 177.584 -0.077 0.000 1.064 111 A CA -0.005 52.009 52.037 -0.038 0.000 0.727 111 A CB 1.579 20.563 19.000 -0.027 0.000 1.284 111 A HN 2.497 nan 8.150 nan 0.000 0.415 112 A N 0.997 123.794 122.820 -0.039 0.000 2.572 112 A HA 0.773 5.093 4.320 -0.000 0.000 0.295 112 A C -0.986 176.592 177.584 -0.011 0.000 1.072 112 A CA -0.412 51.605 52.037 -0.034 0.000 0.691 112 A CB 1.373 20.352 19.000 -0.034 0.000 1.291 112 A HN 1.378 nan 8.150 nan 0.000 0.404 113 Q N 0.377 120.179 119.800 0.003 0.000 2.397 113 Q HA 0.834 5.174 4.340 -0.000 0.000 0.275 113 Q C -1.746 174.281 176.000 0.046 0.000 1.090 113 Q CA -0.941 54.872 55.803 0.016 0.000 0.809 113 Q CB 2.337 31.081 28.738 0.009 0.000 1.362 113 Q HN 0.525 nan 8.270 nan 0.000 0.431 114 V N 1.604 121.549 119.914 0.052 0.000 2.789 114 V HA 0.582 4.701 4.120 -0.000 0.000 0.311 114 V C -0.946 175.189 176.094 0.068 0.000 1.073 114 V CA -0.721 61.633 62.300 0.090 0.000 0.921 114 V CB 2.244 34.141 31.823 0.124 0.000 1.009 114 V HN 0.718 nan 8.190 nan 0.000 0.426 115 V N 5.408 125.386 119.914 0.106 0.000 2.531 115 V HA 0.554 4.673 4.120 -0.000 0.000 0.301 115 V C -0.534 175.610 176.094 0.083 0.000 1.034 115 V CA -0.413 61.936 62.300 0.081 0.000 0.865 115 V CB 1.919 33.803 31.823 0.102 0.000 0.995 115 V HN 0.684 nan 8.190 nan 0.000 0.424 116 I N 5.280 125.870 120.570 0.034 0.000 2.378 116 I HA 0.614 4.784 4.170 -0.000 0.000 0.291 116 I C 0.083 176.163 176.117 -0.061 0.000 0.992 116 I CA -0.048 61.277 61.300 0.041 0.000 1.154 116 I CB 1.559 39.599 38.000 0.067 0.000 1.315 116 I HN 0.908 nan 8.210 nan 0.000 0.448 117 E N 4.169 124.266 120.200 -0.172 0.000 2.435 117 E HA 0.710 5.060 4.350 -0.000 0.000 0.272 117 E C -0.519 175.728 176.600 -0.589 0.000 1.031 117 E CA -1.121 54.931 56.400 -0.580 0.000 0.872 117 E CB 0.759 30.282 29.700 -0.295 0.000 1.588 117 E HN 0.397 nan 8.360 nan 0.000 0.460 118 R N 0.546 120.601 120.500 -0.741 0.000 2.738 118 R HA 0.572 4.912 4.340 -0.000 0.000 0.268 118 R C 0.475 176.742 176.300 -0.056 0.000 1.062 118 R CA 0.357 56.319 56.100 -0.229 0.000 1.158 118 R CB -0.846 29.391 30.300 -0.105 0.000 1.046 118 R HN 1.190 nan 8.270 nan 0.000 0.493 119 L N 0.000 121.243 121.223 0.033 0.000 2.949 119 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 119 L CA 0.000 54.858 54.840 0.031 0.000 0.813 119 L CB 0.000 42.068 42.059 0.015 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502