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 1ypr_1_B DATA FIRST_RESID 1 DATA SEQUENCE SWQAYTDNLI GTGKVDKAVI YSRAGDAVWA TSGGLSLQPN EIGEIVQGFD DATA SEQUENCE NPAGLQSNGL HIQGQKFMLL RADDRSIYGR HDAEGVVCVR TKQTVIIAHY DATA SEQUENCE PPTVQAGEAT KIVEQLADYL IGVQY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 173.976 174.600 -1.040 0.000 1.055 1 S CA 0.000 57.683 58.200 -0.862 0.000 1.107 1 S CB 0.000 62.944 63.200 -0.426 0.000 0.593 2 W N 0.587 121.829 121.300 -0.097 0.000 2.773 2 W HA 0.100 4.760 4.660 0.000 0.000 0.297 2 W C 1.716 178.175 176.519 -0.100 0.000 1.050 2 W CA -0.167 57.125 57.345 -0.088 0.000 1.467 2 W CB -0.001 29.524 29.460 0.109 0.000 0.977 2 W HN 0.755 nan 8.180 nan 0.000 0.573 3 Q N 1.935 121.794 119.800 0.098 0.000 2.181 3 Q HA -0.107 4.233 4.340 0.000 0.000 0.205 3 Q C 2.234 178.210 176.000 -0.041 0.000 0.980 3 Q CA 2.433 58.269 55.803 0.056 0.000 0.862 3 Q CB -0.431 28.332 28.738 0.041 0.000 0.905 3 Q HN 0.117 nan 8.270 nan 0.000 0.429 4 A N -0.669 122.024 122.820 -0.212 0.000 1.908 4 A HA -0.199 4.121 4.320 0.000 0.000 0.218 4 A C 1.704 179.213 177.584 -0.125 0.000 1.181 4 A CA 1.574 53.472 52.037 -0.231 0.000 0.627 4 A CB -0.987 17.790 19.000 -0.371 0.000 0.818 4 A HN 0.510 nan 8.150 nan 0.000 0.445 5 Y N 1.213 121.536 120.300 0.040 0.000 2.114 5 Y HA -0.230 4.320 4.550 -0.000 0.000 0.282 5 Y C 3.125 179.060 175.900 0.058 0.000 1.165 5 Y CA 1.662 59.796 58.100 0.055 0.000 1.148 5 Y CB -1.538 36.981 38.460 0.099 0.000 0.972 5 Y HN 0.516 nan 8.280 nan 0.000 0.504 6 T N -3.290 111.392 114.554 0.213 0.000 2.942 6 T HA -0.089 4.261 4.350 0.000 0.000 0.265 6 T C 1.446 176.202 174.700 0.093 0.000 1.062 6 T CA 1.211 63.398 62.100 0.144 0.000 1.139 6 T CB -0.302 68.643 68.868 0.127 0.000 0.883 6 T HN 0.151 nan 8.240 nan 0.000 0.468 7 D N 1.789 122.228 120.400 0.065 0.000 2.144 7 D HA -0.045 4.595 4.640 0.000 0.000 0.200 7 D C 2.011 178.332 176.300 0.036 0.000 0.978 7 D CA 0.762 54.784 54.000 0.037 0.000 0.833 7 D CB -0.354 40.451 40.800 0.009 0.000 0.961 7 D HN 0.314 nan 8.370 nan 0.000 0.470 8 N N 0.471 119.197 118.700 0.044 0.000 2.188 8 N HA -0.051 4.689 4.740 0.000 0.000 0.184 8 N C 2.072 177.610 175.510 0.046 0.000 1.018 8 N CA 0.277 53.349 53.050 0.038 0.000 0.858 8 N CB -0.281 38.234 38.487 0.048 0.000 0.989 8 N HN 0.253 nan 8.380 nan 0.000 0.426 9 L N 1.080 122.343 121.223 0.068 0.000 1.976 9 L HA -0.102 4.238 4.340 0.000 0.000 0.209 9 L C 2.276 179.177 176.870 0.052 0.000 1.071 9 L CA 1.113 55.991 54.840 0.063 0.000 0.746 9 L CB -0.611 41.498 42.059 0.082 0.000 0.890 9 L HN 0.179 nan 8.230 nan 0.000 0.432 10 I N -2.555 118.049 120.570 0.056 0.000 2.493 10 I HA -0.071 4.099 4.170 0.000 0.000 0.254 10 I C 2.236 178.375 176.117 0.037 0.000 1.160 10 I CA 1.434 62.765 61.300 0.051 0.000 1.445 10 I CB -1.023 37.010 38.000 0.055 0.000 1.086 10 I HN 0.144 nan 8.210 nan 0.000 0.433 11 G N 1.418 110.236 108.800 0.030 0.000 2.498 11 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 11 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 11 G C 1.621 176.531 174.900 0.016 0.000 1.119 11 G CA 1.206 46.318 45.100 0.020 0.000 0.766 11 G HN 0.599 nan 8.290 nan 0.000 0.552 12 T N -3.240 111.325 114.554 0.018 0.000 3.081 12 T HA 0.354 4.704 4.350 0.000 0.000 0.255 12 T C 2.065 176.773 174.700 0.012 0.000 1.113 12 T CA 0.933 63.040 62.100 0.011 0.000 1.082 12 T CB 0.114 68.986 68.868 0.007 0.000 0.939 12 T HN 1.183 nan 8.240 nan 0.000 0.506 13 G N 1.858 110.671 108.800 0.021 0.000 2.212 13 G HA2 -0.340 3.620 3.960 0.000 0.000 0.266 13 G HA3 -0.340 3.620 3.960 0.000 0.000 0.266 13 G C 0.882 175.798 174.900 0.026 0.000 0.978 13 G CA 0.615 45.730 45.100 0.025 0.000 0.632 13 G HN 0.583 nan 8.290 nan 0.000 0.537 14 K N -0.696 119.714 120.400 0.017 0.000 2.365 14 K HA 0.414 4.734 4.320 0.000 0.000 0.197 14 K C 0.479 177.098 176.600 0.032 0.000 1.042 14 K CA 0.760 57.049 56.287 0.004 0.000 0.987 14 K CB 0.848 33.333 32.500 -0.026 0.000 0.779 14 K HN 0.295 nan 8.250 nan 0.000 0.484 15 V N 2.211 122.158 119.914 0.054 0.000 2.709 15 V HA 0.029 4.149 4.120 0.000 0.000 0.308 15 V C -0.424 175.725 176.094 0.091 0.000 1.062 15 V CA -0.677 61.673 62.300 0.085 0.000 0.901 15 V CB 1.910 33.781 31.823 0.080 0.000 1.003 15 V HN 0.214 nan 8.190 nan 0.000 0.425 16 D N 2.126 122.600 120.400 0.123 0.000 2.423 16 D HA 0.125 4.765 4.640 0.000 0.000 0.208 16 D C 0.218 176.597 176.300 0.131 0.000 1.068 16 D CA 0.205 54.281 54.000 0.127 0.000 0.860 16 D CB 0.683 41.572 40.800 0.148 0.000 0.992 16 D HN 0.492 nan 8.370 nan 0.000 0.504 17 K N -0.157 120.337 120.400 0.158 0.000 2.525 17 K HA 0.759 5.079 4.320 0.000 0.000 0.254 17 K C -1.535 175.140 176.600 0.125 0.000 0.934 17 K CA -0.783 55.579 56.287 0.125 0.000 0.802 17 K CB 3.009 35.575 32.500 0.108 0.000 1.295 17 K HN 0.092 nan 8.250 nan 0.000 0.433 18 A N 1.617 124.499 122.820 0.103 0.000 2.574 18 A HA 0.770 5.090 4.320 0.000 0.000 0.297 18 A C -1.588 176.058 177.584 0.103 0.000 1.062 18 A CA -0.672 51.432 52.037 0.112 0.000 0.686 18 A CB 1.674 20.741 19.000 0.113 0.000 1.285 18 A HN 0.305 nan 8.150 nan 0.000 0.403 19 V N 1.766 121.755 119.914 0.125 0.000 2.888 19 V HA 0.511 4.631 4.120 0.000 0.000 0.309 19 V C -0.900 175.274 176.094 0.134 0.000 1.114 19 V CA -0.258 62.099 62.300 0.096 0.000 0.940 19 V CB 2.014 33.909 31.823 0.121 0.000 1.021 19 V HN 0.768 nan 8.190 nan 0.000 0.426 20 I N 3.899 124.514 120.570 0.075 0.000 2.362 20 I HA 0.497 4.667 4.170 0.000 0.000 0.289 20 I C -1.130 175.029 176.117 0.070 0.000 0.994 20 I CA -0.442 60.940 61.300 0.137 0.000 1.158 20 I CB 1.380 39.483 38.000 0.171 0.000 1.315 20 I HN 0.510 nan 8.210 nan 0.000 0.451 21 Y N 3.344 123.728 120.300 0.141 0.000 2.496 21 Y HA 0.360 4.910 4.550 -0.000 0.000 0.331 21 Y C 0.890 176.913 175.900 0.204 0.000 1.140 21 Y CA -0.421 57.765 58.100 0.143 0.000 1.166 21 Y CB 1.858 40.370 38.460 0.088 0.000 1.249 21 Y HN 0.574 nan 8.280 nan 0.000 0.479 22 S N 1.166 117.121 115.700 0.425 0.000 2.584 22 S HA 0.130 4.600 4.470 0.000 0.000 0.270 22 S C 1.235 175.955 174.600 0.201 0.000 1.346 22 S CA -0.734 57.669 58.200 0.340 0.000 1.018 22 S CB 0.868 64.293 63.200 0.374 0.000 0.899 22 S HN 0.855 nan 8.310 nan 0.000 0.542 23 R N 0.643 121.204 120.500 0.101 0.000 2.211 23 R HA -0.149 4.191 4.340 0.000 0.000 0.240 23 R C 1.619 177.951 176.300 0.053 0.000 1.144 23 R CA 1.343 57.465 56.100 0.038 0.000 0.992 23 R CB -0.708 29.588 30.300 -0.007 0.000 0.869 23 R HN 0.838 nan 8.270 nan 0.000 0.462 24 A N -0.923 121.946 122.820 0.081 0.000 2.348 24 A HA 0.272 4.592 4.320 0.000 0.000 0.224 24 A C 1.231 178.855 177.584 0.066 0.000 1.227 24 A CA 0.530 52.607 52.037 0.066 0.000 0.885 24 A CB 0.245 19.280 19.000 0.058 0.000 0.933 24 A HN 0.450 nan 8.150 nan 0.000 0.506 25 G N 0.846 109.707 108.800 0.102 0.000 2.166 25 G HA2 -0.364 3.596 3.960 0.000 0.000 0.260 25 G HA3 -0.364 3.596 3.960 0.000 0.000 0.260 25 G C 0.312 175.295 174.900 0.139 0.000 0.986 25 G CA 0.954 46.094 45.100 0.066 0.000 0.683 25 G HN 0.739 nan 8.290 nan 0.000 0.527 26 D N -0.269 120.209 120.400 0.129 0.000 2.349 26 D HA 0.543 5.183 4.640 0.000 0.000 0.215 26 D C 1.067 177.397 176.300 0.050 0.000 1.016 26 D CA 0.947 54.996 54.000 0.082 0.000 0.870 26 D CB 0.215 41.042 40.800 0.045 0.000 0.917 26 D HN 1.276 nan 8.370 nan 0.000 0.524 27 A N -0.118 122.737 122.820 0.058 0.000 2.547 27 A HA 0.575 4.895 4.320 0.000 0.000 0.297 27 A C -1.333 176.036 177.584 -0.359 0.000 1.056 27 A CA -0.819 51.099 52.037 -0.198 0.000 0.688 27 A CB 1.739 20.509 19.000 -0.382 0.000 1.282 27 A HN -0.010 nan 8.150 nan 0.000 0.400 28 V N 1.395 120.967 119.914 -0.570 0.000 2.407 28 V HA 0.224 4.344 4.120 0.000 0.000 0.278 28 V C 0.081 175.779 176.094 -0.660 0.000 1.037 28 V CA 0.182 62.072 62.300 -0.684 0.000 0.900 28 V CB 0.952 32.409 31.823 -0.610 0.000 0.983 28 V HN 1.058 nan 8.190 nan 0.000 0.459 29 W N 3.124 124.243 121.300 -0.300 0.000 2.996 29 W HA 0.627 5.287 4.660 0.000 0.000 0.270 29 W C 0.749 177.221 176.519 -0.079 0.000 1.280 29 W CA 0.631 57.820 57.345 -0.259 0.000 1.549 29 W CB 0.530 29.730 29.460 -0.433 0.000 1.079 29 W HN 0.674 nan 8.180 nan 0.000 0.629 30 A N -0.357 122.516 122.820 0.089 0.000 2.590 30 A HA 0.681 5.001 4.320 0.000 0.000 0.296 30 A C -0.962 176.635 177.584 0.022 0.000 1.050 30 A CA -0.453 51.644 52.037 0.101 0.000 0.697 30 A CB 0.825 19.953 19.000 0.212 0.000 1.277 30 A HN -0.192 nan 8.150 nan 0.000 0.411 31 T N 1.261 115.828 114.554 0.022 0.000 2.993 31 T HA 0.749 5.099 4.350 0.000 0.000 0.312 31 T C -0.759 173.961 174.700 0.033 0.000 1.115 31 T CA -0.363 61.745 62.100 0.013 0.000 1.027 31 T CB 1.705 70.560 68.868 -0.021 0.000 1.116 31 T HN 0.859 nan 8.240 nan 0.000 0.464 32 S N 0.434 116.161 115.700 0.045 0.000 2.540 32 S HA 0.696 5.166 4.470 0.000 0.000 0.275 32 S C 0.895 175.524 174.600 0.049 0.000 1.123 32 S CA 0.036 58.264 58.200 0.046 0.000 0.907 32 S CB 1.745 64.979 63.200 0.056 0.000 1.081 32 S HN 1.417 nan 8.310 nan 0.000 0.476 33 G N 0.933 109.758 108.800 0.042 0.000 2.179 33 G HA2 -0.012 3.948 3.960 0.000 0.000 0.260 33 G HA3 -0.012 3.948 3.960 0.000 0.000 0.260 33 G C 0.957 175.877 174.900 0.033 0.000 0.977 33 G CA 0.426 45.553 45.100 0.044 0.000 0.641 33 G HN 2.154 nan 8.290 nan 0.000 0.533 34 G N -1.415 107.400 108.800 0.025 0.000 2.198 34 G HA2 0.016 3.976 3.960 0.000 0.000 0.257 34 G HA3 0.016 3.976 3.960 0.000 0.000 0.257 34 G C 0.310 175.219 174.900 0.016 0.000 1.042 34 G CA 0.695 45.804 45.100 0.016 0.000 0.791 34 G HN 1.802 nan 8.290 nan 0.000 0.502 35 L N 1.637 122.876 121.223 0.027 0.000 2.349 35 L HA 0.733 5.073 4.340 0.000 0.000 0.275 35 L C 0.497 177.396 176.870 0.048 0.000 1.115 35 L CA 0.425 55.285 54.840 0.032 0.000 0.820 35 L CB 1.481 43.572 42.059 0.054 0.000 1.135 35 L HN 0.744 nan 8.230 nan 0.000 0.445 36 S N 5.284 121.015 115.700 0.052 0.000 2.668 36 S HA 0.647 5.117 4.470 0.000 0.000 0.277 36 S C -0.968 173.680 174.600 0.080 0.000 1.170 36 S CA -0.917 57.328 58.200 0.074 0.000 0.994 36 S CB 0.603 63.829 63.200 0.042 0.000 1.051 36 S HN 0.535 nan 8.310 nan 0.000 0.484 37 L N 2.068 123.366 121.223 0.125 0.000 2.325 37 L HA 0.584 4.924 4.340 0.000 0.000 0.278 37 L C 0.292 177.192 176.870 0.050 0.000 1.023 37 L CA -1.024 53.859 54.840 0.072 0.000 0.811 37 L CB 1.285 43.367 42.059 0.040 0.000 1.249 37 L HN 0.576 nan 8.230 nan 0.000 0.431 38 Q N 4.144 123.957 119.800 0.022 0.000 2.395 38 Q HA 0.072 4.412 4.340 0.000 0.000 0.271 38 Q C -1.505 174.491 176.000 -0.006 0.000 1.026 38 Q CA -1.093 54.716 55.803 0.010 0.000 0.900 38 Q CB 0.720 29.458 28.738 -0.000 0.000 1.266 38 Q HN 0.264 nan 8.270 nan 0.000 0.430 39 P HA -0.222 nan 4.420 nan 0.000 0.218 39 P C -0.155 177.128 177.300 -0.028 0.000 1.146 39 P CA 1.857 64.949 63.100 -0.012 0.000 0.813 39 P CB 0.196 31.896 31.700 -0.001 0.000 0.778 40 N N -0.036 118.650 118.700 -0.024 0.000 2.251 40 N HA -0.111 4.629 4.740 0.000 0.000 0.181 40 N C 1.784 177.278 175.510 -0.027 0.000 1.019 40 N CA 0.588 53.623 53.050 -0.025 0.000 0.862 40 N CB -0.949 37.524 38.487 -0.024 0.000 0.992 40 N HN 0.114 nan 8.380 nan 0.000 0.429 41 E N 0.163 120.350 120.200 -0.023 0.000 2.058 41 E HA -0.179 4.171 4.350 0.000 0.000 0.194 41 E C 1.780 178.349 176.600 -0.052 0.000 0.997 41 E CA 1.102 57.496 56.400 -0.011 0.000 0.801 41 E CB -0.185 29.522 29.700 0.012 0.000 0.746 41 E HN 0.366 nan 8.360 nan 0.000 0.450 42 I N 1.031 121.535 120.570 -0.109 0.000 2.226 42 I HA -0.130 4.040 4.170 0.000 0.000 0.245 42 I C 2.148 178.180 176.117 -0.142 0.000 1.100 42 I CA 1.680 62.847 61.300 -0.221 0.000 1.374 42 I CB -0.546 37.174 38.000 -0.467 0.000 1.057 42 I HN 0.059 nan 8.210 nan 0.000 0.413 43 G N -0.090 108.656 108.800 -0.090 0.000 2.442 43 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 43 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 43 G C 1.541 176.425 174.900 -0.028 0.000 1.141 43 G CA 0.671 45.743 45.100 -0.046 0.000 0.763 43 G HN 0.400 nan 8.290 nan 0.000 0.554 44 E N 0.532 120.714 120.200 -0.030 0.000 2.047 44 E HA -0.131 4.219 4.350 0.000 0.000 0.191 44 E C 2.615 179.187 176.600 -0.047 0.000 0.987 44 E CA 1.266 57.652 56.400 -0.023 0.000 0.799 44 E CB -0.370 29.328 29.700 -0.003 0.000 0.752 44 E HN 0.669 nan 8.360 nan 0.000 0.449 45 I N -1.226 119.306 120.570 -0.062 0.000 2.394 45 I HA -0.146 4.024 4.170 0.000 0.000 0.251 45 I C 2.149 178.227 176.117 -0.064 0.000 1.136 45 I CA 0.906 62.134 61.300 -0.120 0.000 1.425 45 I CB -0.335 37.606 38.000 -0.099 0.000 1.079 45 I HN -0.199 nan 8.210 nan 0.000 0.425 46 V N 0.919 120.866 119.914 0.054 0.000 2.358 46 V HA -0.187 3.933 4.120 0.000 0.000 0.246 46 V C 2.726 178.926 176.094 0.177 0.000 1.047 46 V CA 1.794 64.211 62.300 0.194 0.000 1.035 46 V CB -0.864 31.010 31.823 0.085 0.000 0.658 46 V HN 0.493 nan 8.190 nan 0.000 0.452 47 Q N 0.291 120.130 119.800 0.065 0.000 2.124 47 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 47 Q C 2.423 178.441 176.000 0.030 0.000 0.977 47 Q CA 1.684 57.516 55.803 0.048 0.000 0.850 47 Q CB -1.007 27.740 28.738 0.015 0.000 0.901 47 Q HN 0.672 nan 8.270 nan 0.000 0.429 48 G N 0.170 108.943 108.800 -0.046 0.000 2.503 48 G HA2 -0.258 3.702 3.960 0.000 0.000 0.221 48 G HA3 -0.258 3.702 3.960 0.000 0.000 0.221 48 G C 1.117 175.912 174.900 -0.175 0.000 1.131 48 G CA 0.667 45.676 45.100 -0.152 0.000 0.756 48 G HN 0.284 nan 8.290 nan 0.000 0.572 49 F N 1.239 121.184 119.950 -0.007 0.000 2.216 49 F HA 0.008 4.535 4.527 -0.000 0.000 0.300 49 F C 2.397 178.191 175.800 -0.009 0.000 1.085 49 F CA 1.406 59.400 58.000 -0.009 0.000 1.326 49 F CB 0.061 39.058 39.000 -0.004 0.000 1.027 49 F HN 0.121 nan 8.300 nan 0.000 0.497 50 D N -1.146 119.347 120.400 0.156 0.000 2.269 50 D HA -0.039 4.601 4.640 0.000 0.000 0.220 50 D C 0.447 176.772 176.300 0.042 0.000 0.962 50 D CA 0.844 54.897 54.000 0.088 0.000 0.884 50 D CB -0.285 40.560 40.800 0.075 0.000 1.023 50 D HN 0.091 nan 8.370 nan 0.000 0.484 51 N N 0.585 119.299 118.700 0.023 0.000 2.696 51 N HA 0.190 4.930 4.740 0.000 0.000 0.246 51 N C -2.153 173.345 175.510 -0.020 0.000 1.057 51 N CA -1.798 51.254 53.050 0.002 0.000 0.867 51 N CB 1.920 40.410 38.487 0.006 0.000 1.141 51 N HN -0.294 nan 8.380 nan 0.000 0.517 52 P HA -0.121 nan 4.420 nan 0.000 0.216 52 P C 1.093 178.372 177.300 -0.035 0.000 1.150 52 P CA 1.246 64.316 63.100 -0.051 0.000 0.837 52 P CB 0.235 31.908 31.700 -0.044 0.000 0.786 53 A N 0.258 123.066 122.820 -0.020 0.000 1.899 53 A HA -0.322 3.998 4.320 0.000 0.000 0.230 53 A C 2.538 180.117 177.584 -0.007 0.000 1.593 53 A CA 2.880 54.911 52.037 -0.011 0.000 0.728 53 A CB -2.087 16.909 19.000 -0.005 0.000 0.848 53 A HN 0.321 nan 8.150 nan 0.000 0.490 54 G N -1.187 107.609 108.800 -0.007 0.000 2.450 54 G HA2 -0.093 3.867 3.960 0.000 0.000 0.220 54 G HA3 -0.093 3.867 3.960 0.000 0.000 0.220 54 G C 1.510 176.415 174.900 0.009 0.000 1.130 54 G CA 1.098 46.200 45.100 0.002 0.000 0.760 54 G HN 0.501 nan 8.290 nan 0.000 0.557 55 L N -0.755 120.463 121.223 -0.008 0.000 2.209 55 L HA 0.039 4.379 4.340 0.000 0.000 0.207 55 L C 3.000 179.870 176.870 -0.001 0.000 1.094 55 L CA 0.626 55.462 54.840 -0.007 0.000 0.790 55 L CB -0.339 41.694 42.059 -0.044 0.000 0.932 55 L HN 0.218 nan 8.230 nan 0.000 0.447 56 Q N -0.311 119.485 119.800 -0.007 0.000 2.079 56 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 56 Q C 2.421 178.426 176.000 0.008 0.000 0.974 56 Q CA 1.873 57.675 55.803 -0.002 0.000 0.840 56 Q CB 0.067 28.800 28.738 -0.007 0.000 0.898 56 Q HN 0.403 nan 8.270 nan 0.000 0.430 57 S N 0.680 116.388 115.700 0.012 0.000 2.362 57 S HA -0.019 4.451 4.470 0.000 0.000 0.221 57 S C 1.399 176.020 174.600 0.034 0.000 1.032 57 S CA 1.016 59.227 58.200 0.019 0.000 0.973 57 S CB -0.057 63.153 63.200 0.016 0.000 0.849 57 S HN 0.393 nan 8.310 nan 0.000 0.465 58 N N 0.710 119.440 118.700 0.050 0.000 2.388 58 N HA 0.244 4.984 4.740 0.000 0.000 0.176 58 N C 0.964 176.543 175.510 0.114 0.000 1.062 58 N CA 0.793 53.901 53.050 0.096 0.000 0.895 58 N CB 0.384 38.941 38.487 0.116 0.000 1.018 58 N HN 0.458 nan 8.380 nan 0.000 0.456 59 G N 1.117 109.946 108.800 0.047 0.000 2.707 59 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 59 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 59 G C -0.951 173.917 174.900 -0.052 0.000 1.315 59 G CA -0.785 44.299 45.100 -0.026 0.000 0.832 59 G HN 0.154 nan 8.290 nan 0.000 0.573 60 L N 0.838 122.022 121.223 -0.065 0.000 2.331 60 L HA 0.544 4.884 4.340 0.000 0.000 0.278 60 L C 0.181 176.995 176.870 -0.093 0.000 1.106 60 L CA -0.562 54.272 54.840 -0.011 0.000 0.824 60 L CB 0.802 42.890 42.059 0.048 0.000 1.142 60 L HN 0.683 nan 8.230 nan 0.000 0.443 61 H N 4.231 123.370 119.070 0.116 0.000 2.762 61 H HA 0.424 4.981 4.556 0.000 0.000 0.310 61 H C -1.007 174.382 175.328 0.102 0.000 1.004 61 H CA -0.361 55.761 56.048 0.124 0.000 1.267 61 H CB 1.218 31.013 29.762 0.055 0.000 1.437 61 H HN 0.338 nan 8.280 nan 0.000 0.498 62 I N 3.441 124.164 120.570 0.254 0.000 2.362 62 I HA 0.064 4.234 4.170 0.000 0.000 0.289 62 I C 0.053 176.253 176.117 0.139 0.000 0.994 62 I CA -0.448 60.937 61.300 0.141 0.000 1.158 62 I CB 1.527 39.539 38.000 0.019 0.000 1.315 62 I HN 0.688 nan 8.210 nan 0.000 0.451 63 Q N 4.551 124.396 119.800 0.075 0.000 2.395 63 Q HA -0.297 4.043 4.340 0.000 0.000 0.326 63 Q C 0.717 176.741 176.000 0.041 0.000 1.302 63 Q CA 0.840 56.668 55.803 0.042 0.000 0.949 63 Q CB -2.121 26.621 28.738 0.007 0.000 1.204 63 Q HN 1.231 nan 8.270 nan 0.000 0.444 64 G N -1.224 107.618 108.800 0.071 0.000 3.211 64 G HA2 -0.310 3.650 3.960 0.000 0.000 0.206 64 G HA3 -0.310 3.650 3.960 0.000 0.000 0.206 64 G C 0.057 175.012 174.900 0.091 0.000 1.418 64 G CA 0.000 45.134 45.100 0.056 0.000 0.958 64 G HN 0.424 nan 8.290 nan 0.000 0.567 65 Q N 1.482 121.294 119.800 0.019 0.000 2.414 65 Q HA 0.270 4.610 4.340 0.000 0.000 0.288 65 Q C 0.281 176.205 176.000 -0.126 0.000 1.086 65 Q CA 0.756 56.469 55.803 -0.151 0.000 0.943 65 Q CB 0.913 29.466 28.738 -0.308 0.000 1.282 65 Q HN 0.667 nan 8.270 nan 0.000 0.438 66 K N 2.059 122.239 120.400 -0.366 0.000 2.274 66 K HA 0.433 4.753 4.320 0.000 0.000 0.262 66 K C -1.423 174.914 176.600 -0.438 0.000 0.961 66 K CA -0.323 55.718 56.287 -0.410 0.000 0.833 66 K CB 0.636 32.978 32.500 -0.263 0.000 1.102 66 K HN 0.253 nan 8.250 nan 0.000 0.436 67 F N 3.214 123.066 119.950 -0.164 0.000 2.508 67 F HA 0.401 4.928 4.527 -0.000 0.000 0.325 67 F C 0.356 176.129 175.800 -0.044 0.000 1.090 67 F CA -0.992 56.990 58.000 -0.031 0.000 0.945 67 F CB 1.946 40.931 39.000 -0.024 0.000 1.156 67 F HN 0.393 nan 8.300 nan 0.000 0.463 68 M N 3.851 123.543 119.600 0.152 0.000 2.185 68 M HA 0.350 4.830 4.480 0.000 0.000 0.357 68 M C -1.071 175.295 176.300 0.109 0.000 1.260 68 M CA -0.870 54.481 55.300 0.085 0.000 1.124 68 M CB 0.767 33.397 32.600 0.051 0.000 1.600 68 M HN 0.602 nan 8.290 nan 0.000 0.467 69 L N 5.914 127.176 121.223 0.065 0.000 2.360 69 L HA 0.161 4.501 4.340 0.000 0.000 0.276 69 L C -0.064 176.841 176.870 0.058 0.000 1.121 69 L CA 0.540 55.412 54.840 0.054 0.000 0.845 69 L CB 0.623 42.688 42.059 0.011 0.000 1.143 69 L HN 0.912 nan 8.230 nan 0.000 0.452 70 L N 4.008 125.283 121.223 0.088 0.000 2.425 70 L HA 0.345 4.685 4.340 0.000 0.000 0.215 70 L C 0.793 177.687 176.870 0.040 0.000 1.065 70 L CA 0.000 54.894 54.840 0.090 0.000 0.842 70 L CB -0.028 42.128 42.059 0.162 0.000 1.033 70 L HN 0.622 nan 8.230 nan 0.000 0.474 71 R N 0.292 120.787 120.500 -0.010 0.000 2.680 71 R HA 0.685 5.025 4.340 0.000 0.000 0.269 71 R C -2.061 174.136 176.300 -0.172 0.000 1.026 71 R CA -0.253 55.767 56.100 -0.133 0.000 0.889 71 R CB 2.201 32.316 30.300 -0.307 0.000 1.241 71 R HN -0.105 nan 8.270 nan 0.000 0.463 72 A N 3.236 125.962 122.820 -0.157 0.000 2.562 72 A HA 0.323 4.643 4.320 0.000 0.000 0.297 72 A C -1.774 175.754 177.584 -0.092 0.000 1.100 72 A CA -0.741 51.209 52.037 -0.145 0.000 0.914 72 A CB 0.510 19.433 19.000 -0.128 0.000 1.490 72 A HN 0.868 nan 8.150 nan 0.000 0.391 73 D N 0.470 120.832 120.400 -0.064 0.000 2.712 73 D HA 0.463 5.103 4.640 0.000 0.000 0.252 73 D C 0.797 177.150 176.300 0.089 0.000 1.123 73 D CA 0.105 54.102 54.000 -0.005 0.000 1.109 73 D CB 0.462 41.250 40.800 -0.020 0.000 1.313 73 D HN 0.195 nan 8.370 nan 0.000 0.629 74 D N -0.685 119.772 120.400 0.095 0.000 2.219 74 D HA -0.198 4.442 4.640 0.000 0.000 0.205 74 D C 1.534 177.944 176.300 0.183 0.000 0.970 74 D CA 1.044 55.132 54.000 0.146 0.000 0.851 74 D CB 0.028 40.868 40.800 0.067 0.000 0.943 74 D HN 0.509 nan 8.370 nan 0.000 0.488 75 R N -0.155 120.429 120.500 0.139 0.000 2.250 75 R HA 0.258 4.598 4.340 0.000 0.000 0.194 75 R C 0.147 176.581 176.300 0.223 0.000 0.927 75 R CA -0.046 56.105 56.100 0.084 0.000 1.052 75 R CB 0.478 30.792 30.300 0.022 0.000 1.055 75 R HN -0.096 nan 8.270 nan 0.000 0.537 76 S N 0.284 116.115 115.700 0.219 0.000 2.538 76 S HA 0.576 5.046 4.470 0.000 0.000 0.288 76 S C -0.953 173.632 174.600 -0.026 0.000 1.108 76 S CA -0.679 57.614 58.200 0.155 0.000 0.971 76 S CB 1.837 64.996 63.200 -0.068 0.000 1.041 76 S HN 0.196 nan 8.310 nan 0.000 0.483 77 I N 3.493 124.084 120.570 0.035 0.000 2.478 77 I HA 0.390 4.560 4.170 0.000 0.000 0.287 77 I C -1.589 174.658 176.117 0.217 0.000 1.042 77 I CA -0.678 60.569 61.300 -0.089 0.000 1.067 77 I CB 1.401 39.215 38.000 -0.310 0.000 1.233 77 I HN 0.507 nan 8.210 nan 0.000 0.431 78 Y N 3.773 124.069 120.300 -0.007 0.000 2.364 78 Y HA 0.724 5.274 4.550 -0.000 0.000 0.340 78 Y C 0.539 176.449 175.900 0.016 0.000 0.975 78 Y CA -1.787 56.326 58.100 0.022 0.000 1.089 78 Y CB 2.108 40.600 38.460 0.054 0.000 1.192 78 Y HN 0.532 nan 8.280 nan 0.000 0.454 79 G N 2.655 111.548 108.800 0.155 0.000 2.482 79 G HA2 0.710 4.670 3.960 0.000 0.000 0.317 79 G HA3 0.710 4.670 3.960 0.000 0.000 0.317 79 G C -1.419 173.617 174.900 0.228 0.000 1.241 79 G CA -1.003 44.181 45.100 0.140 0.000 0.967 79 G HN 0.531 nan 8.290 nan 0.000 0.482 80 R N 0.090 120.795 120.500 0.343 0.000 2.673 80 R HA 0.467 4.807 4.340 0.000 0.000 0.281 80 R C -1.766 174.723 176.300 0.315 0.000 0.991 80 R CA -0.784 55.519 56.100 0.337 0.000 0.896 80 R CB 1.829 32.249 30.300 0.201 0.000 1.201 80 R HN 0.640 nan 8.270 nan 0.000 0.457 81 H N 4.466 123.609 119.070 0.122 0.000 2.538 81 H HA 0.182 4.738 4.556 0.000 0.000 0.239 81 H C -0.779 174.523 175.328 -0.044 0.000 1.401 81 H CA -0.061 55.921 56.048 -0.109 0.000 1.499 81 H CB 0.296 29.753 29.762 -0.509 0.000 1.624 81 H HN 0.892 nan 8.280 nan 0.000 0.524 82 D N 1.980 122.290 120.400 -0.149 0.000 4.486 82 D HA -0.253 4.387 4.640 0.000 0.000 0.134 82 D C 1.195 177.520 176.300 0.041 0.000 0.739 82 D CA 2.158 56.110 54.000 -0.080 0.000 1.119 82 D CB -1.276 39.449 40.800 -0.126 0.000 0.594 82 D HN 0.508 nan 8.370 nan 0.000 0.569 83 A N 1.467 124.328 122.820 0.070 0.000 2.238 83 A HA 0.250 4.570 4.320 0.000 0.000 0.210 83 A C 0.775 178.457 177.584 0.163 0.000 1.179 83 A CA 1.405 53.513 52.037 0.118 0.000 0.827 83 A CB -0.223 18.831 19.000 0.091 0.000 0.856 83 A HN 0.449 nan 8.150 nan 0.000 0.488 84 E N -1.231 119.026 120.200 0.094 0.000 2.232 84 E HA 0.666 5.016 4.350 0.000 0.000 0.264 84 E C 0.096 176.541 176.600 -0.257 0.000 0.973 84 E CA -0.505 55.831 56.400 -0.107 0.000 0.849 84 E CB 1.571 31.298 29.700 0.046 0.000 1.198 84 E HN 0.154 nan 8.360 nan 0.000 0.407 85 G N -0.232 107.928 108.800 -1.067 0.000 2.600 85 G HA2 0.472 4.432 3.960 0.000 0.000 0.293 85 G HA3 0.472 4.432 3.960 0.000 0.000 0.293 85 G C -1.628 172.773 174.900 -0.831 0.000 1.408 85 G CA -0.680 43.984 45.100 -0.727 0.000 0.782 85 G HN 0.442 nan 8.290 nan 0.000 0.482 86 V N -0.063 119.536 119.914 -0.524 0.000 2.638 86 V HA 0.608 4.728 4.120 0.000 0.000 0.306 86 V C -0.522 175.515 176.094 -0.095 0.000 1.052 86 V CA -0.642 61.428 62.300 -0.382 0.000 0.885 86 V CB 1.722 33.138 31.823 -0.679 0.000 0.999 86 V HN 0.648 nan 8.190 nan 0.000 0.424 87 V N 3.528 123.447 119.914 0.009 0.000 2.417 87 V HA 0.488 4.608 4.120 0.000 0.000 0.291 87 V C -0.377 175.808 176.094 0.151 0.000 1.024 87 V CA -0.398 61.953 62.300 0.085 0.000 0.861 87 V CB 1.651 33.472 31.823 -0.003 0.000 0.985 87 V HN 0.983 nan 8.190 nan 0.000 0.436 88 C N 5.124 124.574 119.300 0.249 0.000 2.364 88 C HA 0.811 5.271 4.460 0.000 0.000 0.324 88 C C -0.048 175.202 174.990 0.433 0.000 1.234 88 C CA -0.747 58.450 59.018 0.299 0.000 1.417 88 C CB 0.964 28.843 27.740 0.232 0.000 2.101 88 C HN 0.653 nan 8.230 nan 0.000 0.466 89 V N 3.170 123.287 119.914 0.338 0.000 2.735 89 V HA 0.628 4.748 4.120 0.000 0.000 0.310 89 V C -0.269 175.813 176.094 -0.020 0.000 1.061 89 V CA -0.755 61.680 62.300 0.225 0.000 0.913 89 V CB 2.035 33.950 31.823 0.154 0.000 1.005 89 V HN 0.838 nan 8.190 nan 0.000 0.428 90 R N 1.716 122.046 120.500 -0.283 0.000 2.387 90 R HA 0.680 5.020 4.340 0.000 0.000 0.314 90 R C 0.089 176.250 176.300 -0.231 0.000 0.958 90 R CA -0.148 55.661 56.100 -0.485 0.000 0.846 90 R CB 1.723 31.367 30.300 -1.093 0.000 1.147 90 R HN 1.030 nan 8.270 nan 0.000 0.447 91 T N 0.236 114.697 114.554 -0.154 0.000 2.898 91 T HA 0.286 4.636 4.350 0.000 0.000 0.283 91 T C 1.007 175.655 174.700 -0.088 0.000 1.059 91 T CA -0.789 61.256 62.100 -0.091 0.000 0.958 91 T CB 0.687 69.523 68.868 -0.053 0.000 1.594 91 T HN 0.393 nan 8.240 nan 0.000 0.598 92 K N 0.335 120.704 120.400 -0.053 0.000 2.097 92 K HA -0.022 4.298 4.320 0.000 0.000 0.205 92 K C 1.785 178.365 176.600 -0.034 0.000 1.050 92 K CA 1.330 57.590 56.287 -0.045 0.000 0.938 92 K CB -0.066 32.411 32.500 -0.038 0.000 0.718 92 K HN 0.528 nan 8.250 nan 0.000 0.442 93 Q N -0.204 119.585 119.800 -0.018 0.000 2.164 93 Q HA 0.072 4.412 4.340 0.000 0.000 0.226 93 Q C 0.599 176.574 176.000 -0.043 0.000 0.813 93 Q CA 0.197 55.987 55.803 -0.021 0.000 0.978 93 Q CB 1.565 30.303 28.738 0.000 0.000 1.149 93 Q HN 0.376 nan 8.270 nan 0.000 0.489 94 T N -3.026 111.499 114.554 -0.049 0.000 2.838 94 T HA 0.702 5.052 4.350 0.000 0.000 0.292 94 T C -0.684 173.997 174.700 -0.031 0.000 1.113 94 T CA -0.747 61.341 62.100 -0.020 0.000 1.008 94 T CB 2.156 71.000 68.868 -0.040 0.000 1.259 94 T HN -0.191 nan 8.240 nan 0.000 0.520 95 V N 1.725 121.672 119.914 0.055 0.000 2.443 95 V HA 0.463 4.583 4.120 0.000 0.000 0.293 95 V C -0.474 175.716 176.094 0.160 0.000 1.021 95 V CA -0.795 61.536 62.300 0.051 0.000 0.848 95 V CB 1.176 33.064 31.823 0.109 0.000 0.998 95 V HN 0.829 nan 8.190 nan 0.000 0.424 96 I N 5.975 126.623 120.570 0.130 0.000 2.331 96 I HA 0.487 4.657 4.170 0.000 0.000 0.292 96 I C -0.436 175.795 176.117 0.189 0.000 0.998 96 I CA -0.203 61.190 61.300 0.155 0.000 1.267 96 I CB 1.316 39.383 38.000 0.112 0.000 1.386 96 I HN 0.416 nan 8.210 nan 0.000 0.476 97 I N 5.949 126.636 120.570 0.195 0.000 2.410 97 I HA 0.587 4.757 4.170 0.000 0.000 0.286 97 I C -0.184 176.014 176.117 0.136 0.000 1.009 97 I CA -0.274 61.127 61.300 0.168 0.000 1.111 97 I CB 1.703 39.808 38.000 0.175 0.000 1.262 97 I HN 0.644 nan 8.210 nan 0.000 0.443 98 A N 5.863 128.750 122.820 0.112 0.000 2.374 98 A HA 0.657 4.977 4.320 0.000 0.000 0.317 98 A C -1.394 176.250 177.584 0.100 0.000 1.094 98 A CA -0.482 51.621 52.037 0.112 0.000 0.765 98 A CB 1.483 20.547 19.000 0.106 0.000 1.268 98 A HN 0.781 nan 8.150 nan 0.000 0.438 99 H N 1.305 120.382 119.070 0.011 0.000 2.538 99 H HA 0.577 5.133 4.556 0.000 0.000 0.353 99 H C -1.948 173.404 175.328 0.040 0.000 1.109 99 H CA -0.384 55.628 56.048 -0.060 0.000 1.192 99 H CB 1.457 31.175 29.762 -0.073 0.000 1.555 99 H HN 0.720 nan 8.280 nan 0.000 0.518 100 Y N 3.747 123.677 120.300 -0.617 0.000 2.364 100 Y HA 0.566 5.117 4.550 0.000 0.000 0.340 100 Y C -3.024 172.570 175.900 -0.510 0.000 0.975 100 Y CA -3.171 54.690 58.100 -0.399 0.000 1.089 100 Y CB 1.178 39.513 38.460 -0.209 0.000 1.192 100 Y HN 0.324 nan 8.280 nan 0.000 0.454 101 P HA 0.115 nan 4.420 nan 0.000 0.274 101 P C -2.199 175.160 177.300 0.098 0.000 1.246 101 P CA -1.681 61.427 63.100 0.013 0.000 0.795 101 P CB 1.178 32.935 31.700 0.095 0.000 1.006 102 P HA -0.096 nan 4.420 nan 0.000 0.228 102 P C 1.059 178.417 177.300 0.095 0.000 1.151 102 P CA 1.423 64.587 63.100 0.107 0.000 0.770 102 P CB -0.672 31.080 31.700 0.086 0.000 0.786 103 T N -3.701 110.904 114.554 0.084 0.000 3.129 103 T HA 0.173 4.523 4.350 0.000 0.000 0.251 103 T C 0.732 175.462 174.700 0.050 0.000 1.117 103 T CA -0.119 62.017 62.100 0.060 0.000 1.034 103 T CB -0.283 68.615 68.868 0.050 0.000 0.968 103 T HN -0.157 nan 8.240 nan 0.000 0.526 104 V N 1.748 121.706 119.914 0.072 0.000 2.495 104 V HA 0.329 4.449 4.120 0.000 0.000 0.298 104 V C -0.244 175.832 176.094 -0.031 0.000 1.031 104 V CA -1.132 61.180 62.300 0.020 0.000 0.871 104 V CB 1.937 33.775 31.823 0.026 0.000 0.988 104 V HN 0.334 nan 8.190 nan 0.000 0.432 105 Q N 2.147 121.891 119.800 -0.092 0.000 2.313 105 Q HA 0.346 4.686 4.340 0.000 0.000 0.266 105 Q C 1.382 177.177 176.000 -0.342 0.000 0.989 105 Q CA 0.319 56.039 55.803 -0.137 0.000 0.890 105 Q CB 1.406 30.088 28.738 -0.094 0.000 1.200 105 Q HN 0.942 nan 8.270 nan 0.000 0.396 106 A N 3.484 126.055 122.820 -0.415 0.000 1.915 106 A HA -0.265 4.055 4.320 0.000 0.000 0.220 106 A C 1.953 179.235 177.584 -0.503 0.000 1.198 106 A CA 2.240 53.848 52.037 -0.716 0.000 0.647 106 A CB -1.273 17.567 19.000 -0.265 0.000 0.825 106 A HN 0.993 nan 8.150 nan 0.000 0.456 107 G N -0.944 107.693 108.800 -0.271 0.000 2.442 107 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 107 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 107 G C 1.440 176.229 174.900 -0.184 0.000 1.141 107 G CA 1.085 46.073 45.100 -0.187 0.000 0.763 107 G HN 0.707 nan 8.290 nan 0.000 0.554 108 E N 0.389 120.471 120.200 -0.197 0.000 2.072 108 E HA 0.089 4.439 4.350 0.000 0.000 0.190 108 E C 2.964 179.459 176.600 -0.174 0.000 0.982 108 E CA 0.593 56.903 56.400 -0.150 0.000 0.803 108 E CB -0.155 29.474 29.700 -0.119 0.000 0.755 108 E HN 0.383 nan 8.360 nan 0.000 0.453 109 A N 1.047 123.697 122.820 -0.284 0.000 1.877 109 A HA -0.193 4.127 4.320 0.000 0.000 0.216 109 A C 2.393 179.855 177.584 -0.204 0.000 1.186 109 A CA 1.993 53.878 52.037 -0.254 0.000 0.620 109 A CB -1.001 17.737 19.000 -0.437 0.000 0.822 109 A HN 0.175 nan 8.150 nan 0.000 0.443 110 T N -0.381 113.996 114.554 -0.295 0.000 2.708 110 T HA -0.163 4.187 4.350 0.000 0.000 0.266 110 T C 1.985 176.613 174.700 -0.120 0.000 1.037 110 T CA 1.721 63.663 62.100 -0.263 0.000 1.146 110 T CB -0.203 68.430 68.868 -0.391 0.000 0.865 110 T HN 0.615 nan 8.240 nan 0.000 0.435 111 K N 0.332 120.674 120.400 -0.098 0.000 2.063 111 K HA -0.100 4.220 4.320 0.000 0.000 0.208 111 K C 2.213 178.802 176.600 -0.018 0.000 1.048 111 K CA 1.223 57.486 56.287 -0.039 0.000 0.928 111 K CB -0.283 32.193 32.500 -0.040 0.000 0.713 111 K HN 0.147 nan 8.250 nan 0.000 0.442 112 I N 0.618 121.169 120.570 -0.031 0.000 2.286 112 I HA -0.228 3.942 4.170 0.000 0.000 0.248 112 I C 1.935 178.061 176.117 0.016 0.000 1.115 112 I CA 0.940 62.235 61.300 -0.007 0.000 1.392 112 I CB -0.021 37.971 38.000 -0.014 0.000 1.065 112 I HN -0.015 nan 8.210 nan 0.000 0.418 113 V N 0.089 120.011 119.914 0.013 0.000 2.379 113 V HA -0.165 3.955 4.120 0.000 0.000 0.245 113 V C 2.371 178.501 176.094 0.059 0.000 1.044 113 V CA 1.376 63.702 62.300 0.044 0.000 1.036 113 V CB -0.699 31.153 31.823 0.048 0.000 0.664 113 V HN 0.358 nan 8.190 nan 0.000 0.453 114 E N -0.008 120.227 120.200 0.058 0.000 2.150 114 E HA -0.255 4.095 4.350 0.000 0.000 0.193 114 E C 2.150 178.787 176.600 0.061 0.000 0.985 114 E CA 1.137 57.584 56.400 0.077 0.000 0.814 114 E CB -0.115 29.640 29.700 0.091 0.000 0.752 114 E HN 0.690 nan 8.360 nan 0.000 0.466 115 Q N 0.456 120.287 119.800 0.051 0.000 2.079 115 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 115 Q C 2.317 178.364 176.000 0.078 0.000 0.974 115 Q CA 0.644 56.480 55.803 0.055 0.000 0.840 115 Q CB -0.008 28.752 28.738 0.037 0.000 0.898 115 Q HN 0.233 nan 8.270 nan 0.000 0.430 116 L N -0.049 121.214 121.223 0.066 0.000 1.994 116 L HA -0.200 4.140 4.340 0.000 0.000 0.208 116 L C 2.298 179.204 176.870 0.061 0.000 1.071 116 L CA 1.546 56.428 54.840 0.069 0.000 0.745 116 L CB -0.622 41.465 42.059 0.047 0.000 0.892 116 L HN 0.374 nan 8.230 nan 0.000 0.431 117 A N -0.334 122.511 122.820 0.042 0.000 1.917 117 A HA -0.280 4.041 4.320 0.000 0.000 0.219 117 A C 1.846 179.437 177.584 0.013 0.000 1.182 117 A CA 2.130 54.178 52.037 0.019 0.000 0.633 117 A CB -0.666 18.354 19.000 0.032 0.000 0.819 117 A HN 0.508 nan 8.150 nan 0.000 0.448 118 D N -1.780 118.644 120.400 0.041 0.000 2.097 118 D HA -0.154 4.486 4.640 0.000 0.000 0.195 118 D C 1.717 178.030 176.300 0.021 0.000 0.989 118 D CA 1.651 55.670 54.000 0.032 0.000 0.827 118 D CB -0.505 40.326 40.800 0.052 0.000 0.966 118 D HN 0.594 nan 8.370 nan 0.000 0.456 119 Y N 1.663 121.948 120.300 -0.026 0.000 2.097 119 Y HA -0.187 4.363 4.550 -0.000 0.000 0.282 119 Y C 2.276 178.155 175.900 -0.034 0.000 1.152 119 Y CA 1.393 59.476 58.100 -0.027 0.000 1.136 119 Y CB -0.625 37.817 38.460 -0.031 0.000 0.975 119 Y HN -0.094 nan 8.280 nan 0.000 0.498 120 L N -0.337 120.741 121.223 -0.241 0.000 2.042 120 L HA -0.277 4.063 4.340 0.000 0.000 0.210 120 L C 2.517 179.284 176.870 -0.172 0.000 1.076 120 L CA 1.809 56.511 54.840 -0.230 0.000 0.749 120 L CB -0.652 41.339 42.059 -0.115 0.000 0.893 120 L HN 0.310 nan 8.230 nan 0.000 0.432 121 I N -0.234 120.259 120.570 -0.128 0.000 2.286 121 I HA -0.204 3.966 4.170 0.000 0.000 0.248 121 I C 2.528 178.558 176.117 -0.145 0.000 1.115 121 I CA 1.383 62.620 61.300 -0.104 0.000 1.392 121 I CB -0.671 37.289 38.000 -0.067 0.000 1.065 121 I HN 0.266 nan 8.210 nan 0.000 0.418 122 G N -0.421 108.268 108.800 -0.185 0.000 2.498 122 G HA2 -0.156 3.804 3.960 0.000 0.000 0.219 122 G HA3 -0.156 3.804 3.960 0.000 0.000 0.219 122 G C 1.337 176.099 174.900 -0.230 0.000 1.119 122 G CA 0.466 45.458 45.100 -0.180 0.000 0.766 122 G HN 0.311 nan 8.290 nan 0.000 0.552 123 V N 0.161 119.883 119.914 -0.319 0.000 3.121 123 V HA 0.174 4.294 4.120 0.000 0.000 0.344 123 V C 0.691 176.572 176.094 -0.355 0.000 1.390 123 V CA 0.129 62.233 62.300 -0.326 0.000 1.177 123 V CB -0.123 31.453 31.823 -0.411 0.000 1.163 123 V HN 0.419 nan 8.190 nan 0.000 0.484 124 Q N -1.956 117.687 119.800 -0.261 0.000 2.424 124 Q HA -0.228 4.112 4.340 0.000 0.000 0.234 124 Q C -0.369 175.496 176.000 -0.225 0.000 0.748 124 Q CA 1.090 56.748 55.803 -0.240 0.000 1.286 124 Q CB -1.986 26.597 28.738 -0.258 0.000 1.494 124 Q HN 0.619 nan 8.270 nan 0.000 0.683 125 Y N 0.000 120.227 120.300 -0.121 0.000 2.660 125 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 125 Y CA 0.000 58.036 58.100 -0.106 0.000 1.940 125 Y CB 0.000 38.409 38.460 -0.085 0.000 1.050 125 Y HN 0.000 nan 8.280 nan 0.000 0.758