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 3od2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQRVTITLDD DLLETLDSLS QRRGYNNRSE AIRDILRSAL AQEATXXXGT DATA SEQUENCE QGFAVLSYVY EHEKRDLASR IVSTQHHHHD LSVATLHVHI NHDDCLEIAV DATA SEQUENCE LKGDMGDVQH FADDVIAQRG VRHGHLQCLP KE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 Q N 1.448 121.250 119.800 0.003 0.000 2.222 2 Q HA 0.796 5.137 4.340 0.001 0.000 0.211 2 Q C -0.233 175.769 176.000 0.002 0.000 1.013 2 Q CA 0.090 55.895 55.803 0.002 0.000 0.993 2 Q CB 1.663 30.402 28.738 0.002 0.000 1.151 2 Q HN 0.870 nan 8.270 nan 0.000 0.544 3 R N -0.767 119.733 120.500 0.001 0.000 2.725 3 R HA 0.722 5.062 4.340 0.001 0.000 0.277 3 R C -1.464 174.836 176.300 -0.000 0.000 0.987 3 R CA -0.577 55.523 56.100 0.001 0.000 0.901 3 R CB 1.143 31.444 30.300 0.001 0.000 1.207 3 R HN 0.394 nan 8.270 nan 0.000 0.463 4 V N 1.886 121.799 119.914 -0.002 0.000 2.655 4 V HA 0.592 4.713 4.120 0.001 0.000 0.301 4 V C -0.103 175.989 176.094 -0.003 0.000 1.082 4 V CA -0.468 61.830 62.300 -0.003 0.000 0.899 4 V CB 2.139 33.960 31.823 -0.003 0.000 1.014 4 V HN 1.109 nan 8.190 nan 0.000 0.429 5 T N 3.493 118.045 114.554 -0.003 0.000 2.767 5 T HA 0.852 5.203 4.350 0.001 0.000 0.284 5 T C -0.489 174.208 174.700 -0.004 0.000 0.973 5 T CA -0.395 61.703 62.100 -0.003 0.000 0.996 5 T CB 1.435 70.301 68.868 -0.002 0.000 0.927 5 T HN 0.382 nan 8.240 nan 0.000 0.456 6 I N 1.726 122.292 120.570 -0.005 0.000 2.846 6 I HA 0.457 4.628 4.170 0.001 0.000 0.307 6 I C -0.042 176.072 176.117 -0.006 0.000 1.053 6 I CA -0.950 60.347 61.300 -0.006 0.000 1.050 6 I CB 2.691 40.686 38.000 -0.008 0.000 1.239 6 I HN 0.643 nan 8.210 nan 0.000 0.439 7 T N 5.479 120.030 114.554 -0.005 0.000 2.797 7 T HA 0.669 5.020 4.350 0.001 0.000 0.279 7 T C -0.554 174.143 174.700 -0.005 0.000 0.991 7 T CA -0.452 61.645 62.100 -0.004 0.000 0.979 7 T CB 0.976 69.842 68.868 -0.003 0.000 0.943 7 T HN 0.223 nan 8.240 nan 0.000 0.444 8 L N 3.282 124.502 121.223 -0.005 0.000 2.381 8 L HA 0.502 4.843 4.340 0.001 0.000 0.268 8 L C -0.009 176.859 176.870 -0.004 0.000 0.997 8 L CA -1.294 53.543 54.840 -0.006 0.000 0.818 8 L CB 1.919 43.973 42.059 -0.008 0.000 1.310 8 L HN 0.680 nan 8.230 nan 0.000 0.416 9 D N 0.244 120.642 120.400 -0.003 0.000 2.344 9 D HA 0.013 4.654 4.640 0.001 0.000 0.244 9 D C 0.055 176.355 176.300 -0.001 0.000 1.134 9 D CA -0.465 53.534 54.000 -0.002 0.000 0.930 9 D CB 1.360 42.159 40.800 -0.001 0.000 1.175 9 D HN 0.452 nan 8.370 nan 0.000 0.437 10 D N 0.858 121.258 120.400 -0.000 0.000 2.133 10 D HA -0.223 4.418 4.640 0.001 0.000 0.192 10 D C 1.587 177.888 176.300 0.001 0.000 1.001 10 D CA 1.751 55.751 54.000 0.001 0.000 0.844 10 D CB -0.171 40.630 40.800 0.001 0.000 0.944 10 D HN 0.692 nan 8.370 nan 0.000 0.447 11 D N 1.097 121.498 120.400 0.002 0.000 2.117 11 D HA -0.159 4.481 4.640 0.001 0.000 0.197 11 D C 2.435 178.736 176.300 0.001 0.000 0.987 11 D CA 0.425 54.427 54.000 0.002 0.000 0.829 11 D CB -0.854 39.948 40.800 0.004 0.000 0.961 11 D HN 0.271 nan 8.370 nan 0.000 0.460 12 L N 0.054 121.277 121.223 -0.000 0.000 2.046 12 L HA -0.128 4.213 4.340 0.001 0.000 0.208 12 L C 2.734 179.601 176.870 -0.005 0.000 1.077 12 L CA 0.883 55.721 54.840 -0.002 0.000 0.747 12 L CB -0.188 41.868 42.059 -0.004 0.000 0.896 12 L HN 0.008 nan 8.230 nan 0.000 0.432 13 L N -0.405 120.815 121.223 -0.005 0.000 2.093 13 L HA -0.232 4.109 4.340 0.001 0.000 0.208 13 L C 2.537 179.405 176.870 -0.002 0.000 1.085 13 L CA 1.421 56.257 54.840 -0.005 0.000 0.755 13 L CB -0.517 41.540 42.059 -0.004 0.000 0.904 13 L HN 0.411 nan 8.230 nan 0.000 0.435 14 E N -0.272 119.929 120.200 0.001 0.000 2.106 14 E HA -0.187 4.164 4.350 0.001 0.000 0.192 14 E C 1.860 178.462 176.600 0.004 0.000 0.984 14 E CA 1.729 58.131 56.400 0.003 0.000 0.806 14 E CB 0.183 29.886 29.700 0.004 0.000 0.750 14 E HN 0.452 nan 8.360 nan 0.000 0.458 15 T N 1.362 115.917 114.554 0.003 0.000 2.809 15 T HA -0.112 4.239 4.350 0.001 0.000 0.260 15 T C 1.860 176.561 174.700 0.001 0.000 1.039 15 T CA 0.867 62.969 62.100 0.004 0.000 1.141 15 T CB -0.293 68.577 68.868 0.003 0.000 0.869 15 T HN 0.139 nan 8.240 nan 0.000 0.437 16 L N 1.589 122.808 121.223 -0.007 0.000 2.079 16 L HA -0.130 4.210 4.340 0.001 0.000 0.210 16 L C 1.759 178.623 176.870 -0.010 0.000 1.081 16 L CA 1.845 56.674 54.840 -0.018 0.000 0.752 16 L CB -0.553 41.489 42.059 -0.028 0.000 0.896 16 L HN 0.063 nan 8.230 nan 0.000 0.433 17 D N -1.170 119.230 120.400 0.000 0.000 2.103 17 D HA -0.171 4.469 4.640 0.001 0.000 0.199 17 D C 2.319 178.633 176.300 0.023 0.000 0.978 17 D CA 1.449 55.456 54.000 0.011 0.000 0.829 17 D CB -0.244 40.563 40.800 0.011 0.000 0.981 17 D HN 0.430 nan 8.370 nan 0.000 0.464 18 S N 0.435 116.146 115.700 0.019 0.000 2.380 18 S HA -0.187 4.284 4.470 0.001 0.000 0.229 18 S C 2.024 176.645 174.600 0.035 0.000 1.043 18 S CA 1.048 59.262 58.200 0.024 0.000 1.038 18 S CB -0.374 62.836 63.200 0.018 0.000 0.872 18 S HN 0.298 nan 8.310 nan 0.000 0.456 19 L N 1.322 122.565 121.223 0.034 0.000 2.044 19 L HA -0.053 4.288 4.340 0.001 0.000 0.205 19 L C 2.583 179.515 176.870 0.103 0.000 1.075 19 L CA 1.922 56.794 54.840 0.053 0.000 0.747 19 L CB -0.680 41.395 42.059 0.027 0.000 0.903 19 L HN 0.587 nan 8.230 nan 0.000 0.435 20 S N -0.786 114.963 115.700 0.082 0.000 2.383 20 S HA -0.328 4.143 4.470 0.001 0.000 0.229 20 S C 1.882 176.602 174.600 0.201 0.000 1.030 20 S CA 1.425 59.728 58.200 0.172 0.000 1.002 20 S CB -0.610 62.635 63.200 0.074 0.000 0.829 20 S HN 0.705 nan 8.310 nan 0.000 0.467 21 Q N 1.968 121.832 119.800 0.107 0.000 1.967 21 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 21 Q C 2.486 178.524 176.000 0.063 0.000 0.985 21 Q CA 2.265 58.112 55.803 0.074 0.000 0.839 21 Q CB -0.723 28.042 28.738 0.045 0.000 0.906 21 Q HN 0.635 nan 8.270 nan 0.000 0.423 22 R N 0.086 120.622 120.500 0.059 0.000 2.083 22 R HA -0.093 4.247 4.340 0.001 0.000 0.237 22 R C 2.361 178.685 176.300 0.041 0.000 1.137 22 R CA 2.231 58.356 56.100 0.042 0.000 0.951 22 R CB -2.169 28.155 30.300 0.040 0.000 0.851 22 R HN 0.604 nan 8.270 nan 0.000 0.434 23 R N 0.341 120.899 120.500 0.098 0.000 2.346 23 R HA 0.323 4.664 4.340 0.001 0.000 0.199 23 R C 1.880 178.092 176.300 -0.146 0.000 1.015 23 R CA 1.108 57.260 56.100 0.087 0.000 1.058 23 R CB -1.546 28.950 30.300 0.327 0.000 0.921 23 R HN 1.878 nan 8.270 nan 0.000 0.475 24 G N -0.380 108.361 108.800 -0.098 0.000 2.298 24 G HA2 -0.233 3.728 3.960 0.001 0.000 0.287 24 G HA3 -0.233 3.728 3.960 0.001 0.000 0.287 24 G C -0.294 174.387 174.900 -0.364 0.000 1.075 24 G CA 0.363 45.339 45.100 -0.208 0.000 0.960 24 G HN 0.647 nan 8.290 nan 0.000 0.502 25 Y N -0.867 119.434 120.300 0.002 0.000 2.446 25 Y HA 0.479 5.030 4.550 0.001 0.000 0.338 25 Y C 1.280 177.182 175.900 0.002 0.000 1.055 25 Y CA -1.123 56.978 58.100 0.002 0.000 1.101 25 Y CB 1.352 39.814 38.460 0.003 0.000 1.221 25 Y HN 0.039 nan 8.280 nan 0.000 0.460 26 N N 1.444 120.231 118.700 0.146 0.000 2.331 26 N HA -0.091 4.649 4.740 0.001 0.000 0.180 26 N C -0.376 175.181 175.510 0.079 0.000 1.019 26 N CA 0.915 54.015 53.050 0.083 0.000 0.881 26 N CB -0.265 38.256 38.487 0.057 0.000 0.972 26 N HN 0.783 nan 8.380 nan 0.000 0.435 27 N N -1.804 116.953 118.700 0.095 0.000 3.261 27 N HA 0.170 4.911 4.740 0.001 0.000 0.248 27 N C 0.155 175.683 175.510 0.029 0.000 1.498 27 N CA -0.623 52.459 53.050 0.054 0.000 0.884 27 N CB 0.963 39.471 38.487 0.035 0.000 1.428 27 N HN -0.289 nan 8.380 nan 0.000 0.517 28 R N -0.235 120.267 120.500 0.003 0.000 2.094 28 R HA -0.135 4.205 4.340 0.001 0.000 0.239 28 R C 1.780 178.055 176.300 -0.042 0.000 1.137 28 R CA 2.246 58.331 56.100 -0.026 0.000 0.943 28 R CB -0.728 29.561 30.300 -0.018 0.000 0.850 28 R HN 0.688 nan 8.270 nan 0.000 0.433 29 S N 0.653 116.341 115.700 -0.019 0.000 2.365 29 S HA -0.258 4.213 4.470 0.001 0.000 0.225 29 S C 1.976 176.561 174.600 -0.024 0.000 1.039 29 S CA 1.839 60.028 58.200 -0.019 0.000 1.033 29 S CB -0.151 63.048 63.200 -0.002 0.000 0.887 29 S HN 0.435 nan 8.310 nan 0.000 0.447 30 E N 0.156 120.358 120.200 0.003 0.000 2.077 30 E HA -0.121 4.230 4.350 0.001 0.000 0.193 30 E C 2.106 178.653 176.600 -0.089 0.000 0.989 30 E CA 1.105 57.531 56.400 0.043 0.000 0.800 30 E CB -0.433 29.359 29.700 0.154 0.000 0.746 30 E HN 0.623 nan 8.360 nan 0.000 0.452 31 A N 0.923 123.578 122.820 -0.275 0.000 1.898 31 A HA -0.105 4.216 4.320 0.001 0.000 0.216 31 A C 2.160 179.515 177.584 -0.381 0.000 1.181 31 A CA 1.158 52.777 52.037 -0.697 0.000 0.620 31 A CB -0.527 18.133 19.000 -0.567 0.000 0.819 31 A HN 0.326 nan 8.150 nan 0.000 0.442 32 I N -0.975 119.476 120.570 -0.199 0.000 2.315 32 I HA -0.225 3.945 4.170 0.001 0.000 0.248 32 I C 2.637 178.699 176.117 -0.091 0.000 1.117 32 I CA 1.590 62.817 61.300 -0.122 0.000 1.404 32 I CB -0.257 37.698 38.000 -0.074 0.000 1.071 32 I HN 0.343 nan 8.210 nan 0.000 0.419 33 R N 1.012 121.467 120.500 -0.074 0.000 2.127 33 R HA -0.224 4.117 4.340 0.001 0.000 0.238 33 R C 1.819 178.101 176.300 -0.030 0.000 1.134 33 R CA 1.861 57.940 56.100 -0.035 0.000 0.975 33 R CB -0.174 30.120 30.300 -0.010 0.000 0.865 33 R HN 0.234 nan 8.270 nan 0.000 0.447 34 D N -0.261 120.103 120.400 -0.060 0.000 2.123 34 D HA -0.039 4.601 4.640 0.001 0.000 0.200 34 D C 1.745 178.025 176.300 -0.033 0.000 0.976 34 D CA 1.093 55.079 54.000 -0.024 0.000 0.831 34 D CB 0.085 40.873 40.800 -0.021 0.000 0.974 34 D HN 0.258 nan 8.370 nan 0.000 0.469 35 I N 0.157 120.683 120.570 -0.074 0.000 2.226 35 I HA -0.224 3.946 4.170 0.001 0.000 0.245 35 I C 2.366 178.468 176.117 -0.024 0.000 1.100 35 I CA 0.570 61.841 61.300 -0.048 0.000 1.374 35 I CB -0.182 37.779 38.000 -0.064 0.000 1.057 35 I HN 0.073 nan 8.210 nan 0.000 0.413 36 L N 0.304 121.512 121.223 -0.026 0.000 2.012 36 L HA -0.254 4.087 4.340 0.001 0.000 0.210 36 L C 2.818 179.686 176.870 -0.003 0.000 1.073 36 L CA 1.337 56.169 54.840 -0.013 0.000 0.748 36 L CB -0.419 41.632 42.059 -0.014 0.000 0.891 36 L HN 0.187 nan 8.230 nan 0.000 0.431 37 R N -0.109 120.391 120.500 0.000 0.000 2.094 37 R HA -0.169 4.171 4.340 0.001 0.000 0.239 37 R C 2.412 178.719 176.300 0.011 0.000 1.137 37 R CA 2.227 58.333 56.100 0.009 0.000 0.943 37 R CB -0.434 29.876 30.300 0.017 0.000 0.850 37 R HN 0.262 nan 8.270 nan 0.000 0.433 38 S N 0.137 115.844 115.700 0.012 0.000 2.348 38 S HA -0.119 4.352 4.470 0.001 0.000 0.221 38 S C 2.052 176.660 174.600 0.013 0.000 1.033 38 S CA 1.078 59.286 58.200 0.015 0.000 1.010 38 S CB -0.604 62.606 63.200 0.017 0.000 0.891 38 S HN 0.548 nan 8.310 nan 0.000 0.442 39 A N 1.717 124.542 122.820 0.009 0.000 1.873 39 A HA -0.065 4.256 4.320 0.001 0.000 0.218 39 A C 2.166 179.756 177.584 0.010 0.000 1.193 39 A CA 1.396 53.439 52.037 0.010 0.000 0.629 39 A CB -0.904 18.099 19.000 0.005 0.000 0.826 39 A HN 0.448 nan 8.150 nan 0.000 0.447 40 L N -1.031 120.196 121.223 0.008 0.000 2.201 40 L HA -0.146 4.194 4.340 0.001 0.000 0.212 40 L C 3.003 179.879 176.870 0.010 0.000 1.105 40 L CA 0.778 55.622 54.840 0.008 0.000 0.775 40 L CB -0.440 41.623 42.059 0.006 0.000 0.913 40 L HN 0.474 nan 8.230 nan 0.000 0.440 41 A N -0.761 122.066 122.820 0.011 0.000 1.969 41 A HA -0.242 4.079 4.320 0.001 0.000 0.218 41 A C 2.215 179.808 177.584 0.014 0.000 1.169 41 A CA 1.267 53.312 52.037 0.013 0.000 0.635 41 A CB -0.406 18.602 19.000 0.014 0.000 0.810 41 A HN 0.454 nan 8.150 nan 0.000 0.445 42 Q N -0.447 119.363 119.800 0.016 0.000 2.436 42 Q HA -0.083 4.258 4.340 0.001 0.000 0.209 42 Q C 0.436 176.448 176.000 0.019 0.000 0.965 42 Q CA 0.518 56.333 55.803 0.020 0.000 0.910 42 Q CB 0.046 28.798 28.738 0.024 0.000 0.980 42 Q HN 0.498 nan 8.270 nan 0.000 0.491 43 E N -0.278 119.931 120.200 0.015 0.000 2.321 43 E HA 0.053 4.404 4.350 0.001 0.000 0.189 43 E C -0.330 176.277 176.600 0.012 0.000 1.125 43 E CA 0.047 56.455 56.400 0.013 0.000 1.005 43 E CB 0.533 30.239 29.700 0.010 0.000 1.140 43 E HN 0.264 nan 8.360 nan 0.000 0.457 44 A N 0.910 123.738 122.820 0.014 0.000 2.965 44 A HA 0.147 4.468 4.320 0.001 0.000 0.304 44 A C 0.764 178.357 177.584 0.015 0.000 1.214 44 A CA -0.307 51.738 52.037 0.013 0.000 0.977 44 A CB 0.029 19.037 19.000 0.012 0.000 1.127 44 A HN 0.096 nan 8.150 nan 0.000 0.572 50 T N -3.131 111.413 114.554 -0.017 0.000 2.958 50 T HA 0.599 4.950 4.350 0.001 0.000 0.256 50 T C 0.790 175.464 174.700 -0.044 0.000 0.983 50 T CA 1.685 63.769 62.100 -0.026 0.000 0.924 50 T CB 0.658 69.511 68.868 -0.025 0.000 1.136 50 T HN 1.305 nan 8.240 nan 0.000 0.506 51 Q N -0.485 119.285 119.800 -0.050 0.000 2.416 51 Q HA 0.822 5.162 4.340 0.001 0.000 0.281 51 Q C -0.041 175.901 176.000 -0.097 0.000 1.067 51 Q CA -0.621 55.129 55.803 -0.089 0.000 0.809 51 Q CB 1.632 30.313 28.738 -0.096 0.000 1.418 51 Q HN 1.143 nan 8.270 nan 0.000 0.411 52 G N -0.693 107.993 108.800 -0.190 0.000 2.404 52 G HA2 0.521 4.481 3.960 0.001 0.000 0.253 52 G HA3 0.521 4.481 3.960 0.001 0.000 0.253 52 G C -1.585 173.064 174.900 -0.418 0.000 1.253 52 G CA -0.128 44.852 45.100 -0.200 0.000 0.917 52 G HN 0.946 nan 8.290 nan 0.000 0.480 53 F N 0.518 120.454 119.950 -0.023 0.000 2.613 53 F HA 0.903 5.432 4.527 0.002 0.000 0.342 53 F C 0.718 176.504 175.800 -0.022 0.000 1.066 53 F CA 0.051 58.032 58.000 -0.031 0.000 1.002 53 F CB 2.414 41.400 39.000 -0.024 0.000 1.319 53 F HN 0.955 nan 8.300 nan 0.000 0.495 54 A N 0.125 123.052 122.820 0.177 0.000 2.612 54 A HA 0.751 5.072 4.320 0.001 0.000 0.293 54 A C -2.146 175.500 177.584 0.104 0.000 1.075 54 A CA -0.674 51.428 52.037 0.109 0.000 0.680 54 A CB 1.431 20.464 19.000 0.054 0.000 1.279 54 A HN 0.462 nan 8.150 nan 0.000 0.411 55 V N 1.576 121.557 119.914 0.112 0.000 2.409 55 V HA 0.526 4.646 4.120 0.001 0.000 0.291 55 V C -1.011 175.181 176.094 0.164 0.000 1.020 55 V CA -0.411 61.955 62.300 0.111 0.000 0.848 55 V CB 1.273 33.143 31.823 0.079 0.000 0.990 55 V HN 0.782 nan 8.190 nan 0.000 0.430 56 L N 5.298 126.633 121.223 0.186 0.000 2.287 56 L HA 0.699 5.040 4.340 0.001 0.000 0.287 56 L C 0.094 177.124 176.870 0.268 0.000 1.022 56 L CA 0.707 55.718 54.840 0.285 0.000 0.814 56 L CB 1.686 43.971 42.059 0.377 0.000 1.217 56 L HN 0.660 nan 8.230 nan 0.000 0.420 57 S N 4.060 119.925 115.700 0.274 0.000 2.568 57 S HA 0.921 5.392 4.470 0.001 0.000 0.302 57 S C -1.540 173.224 174.600 0.275 0.000 1.082 57 S CA -0.336 57.925 58.200 0.102 0.000 1.009 57 S CB 1.611 64.852 63.200 0.069 0.000 1.069 57 S HN 0.579 nan 8.310 nan 0.000 0.500 58 Y N -2.219 118.164 120.300 0.138 0.000 2.841 58 Y HA 0.600 5.151 4.550 0.001 0.000 0.373 58 Y C -1.935 174.071 175.900 0.176 0.000 1.170 58 Y CA -1.387 56.813 58.100 0.166 0.000 1.196 58 Y CB 0.104 38.657 38.460 0.154 0.000 1.433 58 Y HN 0.355 nan 8.280 nan 0.000 0.479 59 V N 2.629 122.772 119.914 0.381 0.000 2.680 59 V HA 0.778 4.899 4.120 0.001 0.000 0.309 59 V C -1.167 175.163 176.094 0.394 0.000 1.052 59 V CA -0.797 61.663 62.300 0.267 0.000 0.908 59 V CB 1.638 33.608 31.823 0.244 0.000 1.001 59 V HN 1.018 nan 8.190 nan 0.000 0.431 60 Y N 0.742 121.154 120.300 0.188 0.000 2.609 60 Y HA 0.734 5.284 4.550 0.001 0.000 0.336 60 Y C -0.906 175.091 175.900 0.162 0.000 1.129 60 Y CA -1.375 56.829 58.100 0.172 0.000 1.040 60 Y CB 1.381 39.963 38.460 0.204 0.000 1.310 60 Y HN 0.613 nan 8.280 nan 0.000 0.460 61 E N 1.516 121.835 120.200 0.198 0.000 2.146 61 E HA 0.162 4.513 4.350 0.001 0.000 0.282 61 E C -0.175 176.531 176.600 0.177 0.000 0.989 61 E CA -0.537 55.907 56.400 0.074 0.000 0.799 61 E CB 0.840 30.555 29.700 0.025 0.000 1.088 61 E HN 0.957 nan 8.360 nan 0.000 0.397 62 H N 2.010 121.151 119.070 0.119 0.000 2.422 62 H HA -0.125 4.431 4.556 0.001 0.000 0.298 62 H C 0.976 176.417 175.328 0.189 0.000 1.098 62 H CA 1.361 57.556 56.048 0.245 0.000 1.315 62 H CB 0.142 30.008 29.762 0.172 0.000 1.382 62 H HN 0.484 nan 8.280 nan 0.000 0.523 63 E N 1.384 121.462 120.200 -0.203 0.000 2.012 63 E HA -0.025 4.325 4.350 0.001 0.000 0.192 63 E C 2.090 178.688 176.600 -0.002 0.000 0.977 63 E CA 0.586 56.928 56.400 -0.097 0.000 0.832 63 E CB -0.185 29.401 29.700 -0.190 0.000 0.790 63 E HN 0.497 nan 8.360 nan 0.000 0.466 64 K N 1.626 122.016 120.400 -0.017 0.000 2.515 64 K HA -0.257 4.063 4.320 0.001 0.000 0.101 64 K C 0.900 177.517 176.600 0.029 0.000 0.960 64 K CA 2.225 58.522 56.287 0.016 0.000 0.770 64 K CB -1.712 30.813 32.500 0.041 0.000 0.366 64 K HN 0.130 nan 8.250 nan 0.000 1.068 65 R N 2.021 122.542 120.500 0.036 0.000 4.902 65 R HA 0.108 4.449 4.340 0.001 0.000 0.201 65 R C -0.041 176.282 176.300 0.038 0.000 2.020 65 R CA 0.534 56.650 56.100 0.028 0.000 1.674 65 R CB -1.213 29.096 30.300 0.016 0.000 1.349 65 R HN 0.768 nan 8.270 nan 0.000 0.813 66 D N 0.394 120.826 120.400 0.053 0.000 2.737 66 D HA -0.184 4.457 4.640 0.001 0.000 0.233 66 D C 0.749 177.095 176.300 0.077 0.000 1.155 66 D CA 0.363 54.404 54.000 0.068 0.000 0.667 66 D CB -0.471 40.355 40.800 0.045 0.000 1.060 66 D HN 0.208 nan 8.370 nan 0.000 0.427 67 L N 0.052 121.336 121.223 0.102 0.000 2.042 67 L HA -0.136 4.205 4.340 0.001 0.000 0.210 67 L C 2.748 179.644 176.870 0.043 0.000 1.076 67 L CA 2.205 57.075 54.840 0.051 0.000 0.749 67 L CB -0.820 41.296 42.059 0.095 0.000 0.893 67 L HN 0.306 nan 8.230 nan 0.000 0.432 68 A N -1.269 121.691 122.820 0.234 0.000 1.884 68 A HA -0.302 4.019 4.320 0.001 0.000 0.219 68 A C 2.557 180.219 177.584 0.129 0.000 1.197 68 A CA 2.583 54.787 52.037 0.278 0.000 0.637 68 A CB -0.993 18.205 19.000 0.329 0.000 0.827 68 A HN 0.439 nan 8.150 nan 0.000 0.450 69 S N -1.558 114.197 115.700 0.092 0.000 2.371 69 S HA -0.076 4.395 4.470 0.001 0.000 0.224 69 S C 2.116 176.730 174.600 0.023 0.000 1.029 69 S CA 0.955 59.185 58.200 0.050 0.000 0.978 69 S CB -0.287 62.935 63.200 0.038 0.000 0.833 69 S HN 0.594 nan 8.310 nan 0.000 0.466 70 R N 0.914 121.419 120.500 0.008 0.000 2.070 70 R HA 0.005 4.346 4.340 0.001 0.000 0.233 70 R C 2.115 178.394 176.300 -0.036 0.000 1.137 70 R CA 1.384 57.476 56.100 -0.014 0.000 0.945 70 R CB -0.434 29.848 30.300 -0.031 0.000 0.845 70 R HN 0.384 nan 8.270 nan 0.000 0.430 71 I N 0.538 121.055 120.570 -0.089 0.000 2.454 71 I HA -0.218 3.952 4.170 0.001 0.000 0.254 71 I C 2.113 178.231 176.117 0.003 0.000 1.156 71 I CA 0.766 61.992 61.300 -0.122 0.000 1.433 71 I CB -0.014 37.818 38.000 -0.281 0.000 1.082 71 I HN 0.043 nan 8.210 nan 0.000 0.432 72 V N -0.240 119.712 119.914 0.064 0.000 2.488 72 V HA -0.164 3.956 4.120 0.001 0.000 0.246 72 V C 2.449 178.671 176.094 0.214 0.000 1.046 72 V CA 1.654 64.057 62.300 0.171 0.000 1.053 72 V CB -0.282 31.638 31.823 0.162 0.000 0.679 72 V HN 0.337 nan 8.190 nan 0.000 0.458 73 S N 0.143 115.887 115.700 0.074 0.000 2.368 73 S HA -0.196 4.274 4.470 0.001 0.000 0.225 73 S C 2.108 176.727 174.600 0.032 0.000 1.030 73 S CA 1.973 60.172 58.200 -0.001 0.000 0.999 73 S CB -0.427 62.759 63.200 -0.024 0.000 0.844 73 S HN 0.678 nan 8.310 nan 0.000 0.459 74 T N 2.781 117.383 114.554 0.080 0.000 2.622 74 T HA -0.181 4.170 4.350 0.001 0.000 0.266 74 T C 1.873 176.648 174.700 0.125 0.000 1.047 74 T CA 1.376 63.543 62.100 0.113 0.000 1.159 74 T CB -0.516 68.328 68.868 -0.041 0.000 0.863 74 T HN 0.450 nan 8.240 nan 0.000 0.422 75 Q N -0.094 119.763 119.800 0.096 0.000 2.308 75 Q HA -0.164 4.177 4.340 0.001 0.000 0.209 75 Q C 2.148 178.282 176.000 0.224 0.000 0.985 75 Q CA 1.119 57.061 55.803 0.231 0.000 0.881 75 Q CB -0.213 28.685 28.738 0.265 0.000 0.917 75 Q HN 0.688 nan 8.270 nan 0.000 0.443 76 H N -1.128 118.008 119.070 0.111 0.000 2.470 76 H HA -0.022 4.535 4.556 0.001 0.000 0.289 76 H C 1.701 177.084 175.328 0.092 0.000 1.033 76 H CA 0.780 56.878 56.048 0.083 0.000 1.331 76 H CB 0.369 30.088 29.762 -0.071 0.000 1.414 76 H HN 0.351 nan 8.280 nan 0.000 0.545 77 H N -0.138 119.017 119.070 0.141 0.000 2.457 77 H HA -0.042 4.514 4.556 0.000 0.000 0.294 77 H C 0.710 175.887 175.328 -0.252 0.000 1.064 77 H CA 0.945 56.942 56.048 -0.084 0.000 1.330 77 H CB 0.356 29.959 29.762 -0.264 0.000 1.395 77 H HN 0.497 nan 8.280 nan 0.000 0.541 78 H N -0.355 118.897 119.070 0.305 0.000 2.510 78 H HA 0.030 4.586 4.556 0.000 0.000 0.266 78 H C 1.460 176.873 175.328 0.142 0.000 1.146 78 H CA 0.062 56.259 56.048 0.249 0.000 0.993 78 H CB -0.104 29.965 29.762 0.513 0.000 1.727 78 H HN 0.642 nan 8.280 nan 0.000 0.590 79 H N -0.192 118.985 119.070 0.180 0.000 2.466 79 H HA -0.133 4.423 4.556 0.000 0.000 0.297 79 H C 1.011 176.365 175.328 0.043 0.000 1.113 79 H CA 1.661 57.740 56.048 0.053 0.000 1.273 79 H CB 0.149 29.887 29.762 -0.041 0.000 1.371 79 H HN 0.177 nan 8.280 nan 0.000 0.528 80 D N 0.930 121.006 120.400 -0.541 0.000 2.097 80 D HA -0.117 4.524 4.640 0.001 0.000 0.195 80 D C 2.127 178.347 176.300 -0.134 0.000 0.989 80 D CA 1.386 55.204 54.000 -0.303 0.000 0.827 80 D CB -0.123 40.498 40.800 -0.298 0.000 0.966 80 D HN 0.438 nan 8.370 nan 0.000 0.456 81 L N 0.588 121.743 121.223 -0.113 0.000 2.362 81 L HA -0.040 4.301 4.340 0.001 0.000 0.219 81 L C 1.340 178.054 176.870 -0.259 0.000 1.134 81 L CA 0.214 54.944 54.840 -0.183 0.000 0.807 81 L CB 0.006 41.943 42.059 -0.204 0.000 0.927 81 L HN -0.141 nan 8.230 nan 0.000 0.447 82 S N -1.185 114.415 115.700 -0.167 0.000 2.489 82 S HA 0.228 4.698 4.470 0.001 0.000 0.277 82 S C 0.907 175.488 174.600 -0.032 0.000 1.230 82 S CA -0.651 57.475 58.200 -0.123 0.000 1.053 82 S CB 1.556 64.768 63.200 0.019 0.000 0.955 82 S HN -0.003 nan 8.310 nan 0.000 0.488 83 V N 4.287 124.192 119.914 -0.014 0.000 2.581 83 V HA 0.530 4.651 4.120 0.001 0.000 0.240 83 V C 0.896 177.015 176.094 0.040 0.000 1.054 83 V CA 1.216 63.538 62.300 0.036 0.000 1.076 83 V CB -0.357 31.515 31.823 0.081 0.000 0.748 83 V HN 1.051 nan 8.190 nan 0.000 0.474 84 A N -1.273 121.573 122.820 0.043 0.000 2.569 84 A HA 0.612 4.933 4.320 0.001 0.000 0.292 84 A C -0.768 176.856 177.584 0.067 0.000 1.032 84 A CA -0.290 51.778 52.037 0.050 0.000 0.669 84 A CB 1.009 20.033 19.000 0.040 0.000 1.290 84 A HN 0.021 nan 8.150 nan 0.000 0.422 85 T N 1.604 116.207 114.554 0.082 0.000 2.840 85 T HA 0.537 4.887 4.350 0.001 0.000 0.287 85 T C -0.809 173.943 174.700 0.086 0.000 0.991 85 T CA -0.305 61.858 62.100 0.105 0.000 0.964 85 T CB 1.053 70.023 68.868 0.170 0.000 0.954 85 T HN 0.853 nan 8.240 nan 0.000 0.438 86 L N 3.582 124.836 121.223 0.052 0.000 2.350 86 L HA 0.599 4.940 4.340 0.001 0.000 0.275 86 L C -0.505 176.389 176.870 0.041 0.000 1.099 86 L CA -0.210 54.648 54.840 0.030 0.000 0.808 86 L CB 0.671 42.723 42.059 -0.011 0.000 1.149 86 L HN 0.813 nan 8.230 nan 0.000 0.442 87 H N 3.025 122.038 119.070 -0.096 0.000 2.934 87 H HA 0.662 5.218 4.556 0.001 0.000 0.340 87 H C -1.821 173.340 175.328 -0.279 0.000 1.008 87 H CA -0.762 55.192 56.048 -0.156 0.000 1.317 87 H CB 1.507 31.201 29.762 -0.114 0.000 1.670 87 H HN 0.419 nan 8.280 nan 0.000 0.516 88 V N 5.558 125.294 119.914 -0.297 0.000 2.444 88 V HA 0.165 4.286 4.120 0.001 0.000 0.294 88 V C -0.271 175.656 176.094 -0.277 0.000 1.022 88 V CA -0.927 61.229 62.300 -0.240 0.000 0.850 88 V CB 1.221 32.949 31.823 -0.158 0.000 0.992 88 V HN 0.831 nan 8.190 nan 0.000 0.426 89 H N 5.847 124.936 119.070 0.031 0.000 3.015 89 H HA 0.226 4.782 4.556 0.001 0.000 0.268 89 H C 1.149 176.432 175.328 -0.074 0.000 1.113 89 H CA 0.046 56.082 56.048 -0.021 0.000 1.479 89 H CB 0.923 30.673 29.762 -0.021 0.000 1.493 89 H HN 0.759 nan 8.280 nan 0.000 0.486 90 I N 0.586 121.158 120.570 0.003 0.000 2.480 90 I HA -0.040 4.131 4.170 0.001 0.000 0.251 90 I C 0.333 176.434 176.117 -0.026 0.000 1.124 90 I CA 0.476 61.760 61.300 -0.026 0.000 1.444 90 I CB 0.150 38.122 38.000 -0.047 0.000 1.098 90 I HN 0.358 nan 8.210 nan 0.000 0.428 91 N N -1.611 117.075 118.700 -0.023 0.000 3.506 91 N HA 0.197 4.938 4.740 0.001 0.000 0.331 91 N C 0.529 175.979 175.510 -0.100 0.000 1.631 91 N CA -0.702 52.318 53.050 -0.052 0.000 0.786 91 N CB 0.154 38.663 38.487 0.037 0.000 2.023 91 N HN -0.097 nan 8.380 nan 0.000 0.621 92 H N -1.026 118.083 119.070 0.066 0.000 2.502 92 H HA 0.097 4.653 4.556 0.001 0.000 0.283 92 H C -0.150 175.297 175.328 0.199 0.000 1.015 92 H CA 1.314 57.419 56.048 0.095 0.000 1.298 92 H CB 0.288 30.086 29.762 0.060 0.000 1.411 92 H HN 0.537 nan 8.280 nan 0.000 0.556 93 D N 0.003 120.534 120.400 0.218 0.000 2.597 93 D HA 0.008 4.648 4.640 0.001 0.000 0.261 93 D C 0.201 176.577 176.300 0.128 0.000 1.023 93 D CA 0.163 54.231 54.000 0.113 0.000 0.927 93 D CB 0.517 41.334 40.800 0.029 0.000 1.168 93 D HN 0.205 nan 8.370 nan 0.000 0.491 94 D N 0.696 121.150 120.400 0.091 0.000 2.253 94 D HA 0.295 4.936 4.640 0.001 0.000 0.249 94 D C -0.132 176.150 176.300 -0.030 0.000 1.049 94 D CA -0.063 53.950 54.000 0.021 0.000 0.929 94 D CB 2.033 42.844 40.800 0.018 0.000 1.176 94 D HN 0.021 nan 8.370 nan 0.000 0.437 95 C N 1.278 120.443 119.300 -0.225 0.000 2.547 95 C HA 0.463 4.924 4.460 0.001 0.000 0.313 95 C C -0.455 174.273 174.990 -0.436 0.000 1.191 95 C CA -0.867 57.922 59.018 -0.382 0.000 1.474 95 C CB 1.095 28.469 27.740 -0.609 0.000 2.081 95 C HN 0.516 nan 8.230 nan 0.000 0.476 96 L N 2.960 123.918 121.223 -0.442 0.000 2.272 96 L HA 0.656 4.996 4.340 0.001 0.000 0.289 96 L C -0.189 176.389 176.870 -0.486 0.000 1.032 96 L CA 0.548 55.181 54.840 -0.345 0.000 0.810 96 L CB 0.584 42.501 42.059 -0.238 0.000 1.205 96 L HN 0.792 nan 8.230 nan 0.000 0.422 97 E N 4.651 124.557 120.200 -0.490 0.000 2.266 97 E HA 0.625 4.976 4.350 0.001 0.000 0.268 97 E C -1.472 174.769 176.600 -0.599 0.000 0.879 97 E CA -0.635 55.458 56.400 -0.511 0.000 0.762 97 E CB 1.821 31.322 29.700 -0.332 0.000 1.199 97 E HN 0.662 nan 8.360 nan 0.000 0.422 98 I N 2.588 122.995 120.570 -0.272 0.000 2.468 98 I HA 0.432 4.603 4.170 0.001 0.000 0.284 98 I C -0.709 175.415 176.117 0.012 0.000 1.038 98 I CA -0.804 60.414 61.300 -0.135 0.000 1.083 98 I CB 1.851 39.800 38.000 -0.086 0.000 1.223 98 I HN 0.447 nan 8.210 nan 0.000 0.443 99 A N 6.641 129.537 122.820 0.127 0.000 2.260 99 A HA 0.689 5.009 4.320 0.001 0.000 0.314 99 A C -0.325 177.321 177.584 0.103 0.000 1.257 99 A CA -0.460 51.683 52.037 0.176 0.000 0.871 99 A CB 0.840 20.049 19.000 0.349 0.000 1.166 99 A HN 0.463 nan 8.150 nan 0.000 0.522 100 V N 4.485 124.437 119.914 0.063 0.000 2.461 100 V HA 0.309 4.430 4.120 0.001 0.000 0.275 100 V C 0.075 176.178 176.094 0.015 0.000 1.047 100 V CA 0.087 62.419 62.300 0.054 0.000 0.955 100 V CB 0.615 32.471 31.823 0.055 0.000 0.988 100 V HN 0.729 nan 8.190 nan 0.000 0.471 101 L N 5.021 126.244 121.223 0.001 0.000 2.342 101 L HA 0.693 5.034 4.340 0.001 0.000 0.271 101 L C -0.247 176.591 176.870 -0.055 0.000 1.008 101 L CA -0.665 54.102 54.840 -0.121 0.000 0.818 101 L CB 2.031 43.919 42.059 -0.284 0.000 1.296 101 L HN 0.546 nan 8.230 nan 0.000 0.427 102 K N 1.079 121.373 120.400 -0.176 0.000 2.426 102 K HA 0.827 5.148 4.320 0.001 0.000 0.251 102 K C -0.493 175.911 176.600 -0.326 0.000 0.941 102 K CA -0.116 55.940 56.287 -0.385 0.000 0.808 102 K CB 2.456 34.737 32.500 -0.365 0.000 1.265 102 K HN 0.812 nan 8.250 nan 0.000 0.432 103 G N 1.884 110.462 108.800 -0.370 0.000 2.315 103 G HA2 -0.105 3.855 3.960 0.001 0.000 0.296 103 G HA3 -0.105 3.855 3.960 0.001 0.000 0.296 103 G C -1.659 173.128 174.900 -0.188 0.000 1.289 103 G CA -0.662 44.296 45.100 -0.236 0.000 0.996 103 G HN 0.701 nan 8.290 nan 0.000 0.487 104 D N 0.465 120.788 120.400 -0.127 0.000 2.389 104 D HA 0.177 4.818 4.640 0.001 0.000 0.247 104 D C 1.824 178.080 176.300 -0.074 0.000 1.128 104 D CA -0.436 53.510 54.000 -0.091 0.000 0.884 104 D CB 0.658 41.417 40.800 -0.068 0.000 1.194 104 D HN 0.282 nan 8.370 nan 0.000 0.441 105 M N 3.420 122.986 119.600 -0.056 0.000 2.195 105 M HA -0.098 4.383 4.480 0.001 0.000 0.260 105 M C 2.116 178.406 176.300 -0.017 0.000 1.066 105 M CA 1.265 56.545 55.300 -0.034 0.000 1.089 105 M CB -1.525 31.063 32.600 -0.020 0.000 1.377 105 M HN 0.663 nan 8.290 nan 0.000 0.411 106 G N 0.653 109.441 108.800 -0.019 0.000 2.446 106 G HA2 -0.227 3.733 3.960 0.001 0.000 0.217 106 G HA3 -0.227 3.733 3.960 0.001 0.000 0.217 106 G C 1.181 176.086 174.900 0.008 0.000 1.168 106 G CA 1.027 46.123 45.100 -0.006 0.000 0.771 106 G HN 0.406 nan 8.290 nan 0.000 0.551 107 D N 0.248 120.636 120.400 -0.019 0.000 2.144 107 D HA -0.077 4.563 4.640 0.001 0.000 0.200 107 D C 2.781 179.106 176.300 0.041 0.000 0.978 107 D CA 0.720 54.710 54.000 -0.016 0.000 0.833 107 D CB -0.352 40.419 40.800 -0.049 0.000 0.961 107 D HN 0.229 nan 8.370 nan 0.000 0.470 108 V N 1.623 121.537 119.914 0.001 0.000 2.295 108 V HA -0.251 3.869 4.120 0.001 0.000 0.246 108 V C 2.593 178.737 176.094 0.084 0.000 1.049 108 V CA 1.513 63.819 62.300 0.009 0.000 1.024 108 V CB -0.539 31.265 31.823 -0.032 0.000 0.648 108 V HN 0.198 nan 8.190 nan 0.000 0.447 109 Q N -0.335 119.501 119.800 0.060 0.000 2.096 109 Q HA -0.297 4.043 4.340 0.001 0.000 0.204 109 Q C 2.211 178.249 176.000 0.064 0.000 0.982 109 Q CA 2.379 58.214 55.803 0.053 0.000 0.850 109 Q CB -0.465 28.294 28.738 0.035 0.000 0.901 109 Q HN 0.888 nan 8.270 nan 0.000 0.422 110 H N -0.079 118.980 119.070 -0.018 0.000 2.326 110 H HA -0.134 4.423 4.556 0.003 0.000 0.301 110 H C 1.851 177.126 175.328 -0.088 0.000 1.081 110 H CA 1.540 57.555 56.048 -0.056 0.000 1.334 110 H CB -0.364 29.354 29.762 -0.073 0.000 1.385 110 H HN 0.189 nan 8.280 nan 0.000 0.504 111 F N 1.067 120.927 119.950 -0.150 0.000 2.091 111 F HA -0.235 4.293 4.527 0.001 0.000 0.299 111 F C 2.555 178.247 175.800 -0.180 0.000 1.103 111 F CA 1.734 59.598 58.000 -0.227 0.000 1.228 111 F CB -0.770 38.150 39.000 -0.135 0.000 0.984 111 F HN 0.344 nan 8.300 nan 0.000 0.477 112 A N -0.089 122.807 122.820 0.128 0.000 1.883 112 A HA -0.239 4.082 4.320 0.001 0.000 0.217 112 A C 1.918 179.427 177.584 -0.124 0.000 1.186 112 A CA 2.146 54.209 52.037 0.043 0.000 0.624 112 A CB -1.113 17.928 19.000 0.068 0.000 0.822 112 A HN 0.446 nan 8.150 nan 0.000 0.444 113 D N 0.227 120.531 120.400 -0.160 0.000 2.117 113 D HA -0.113 4.527 4.640 0.001 0.000 0.197 113 D C 1.308 177.453 176.300 -0.258 0.000 0.987 113 D CA 1.334 55.218 54.000 -0.193 0.000 0.829 113 D CB -0.342 40.340 40.800 -0.197 0.000 0.961 113 D HN 0.397 nan 8.370 nan 0.000 0.460 114 D N -0.484 119.697 120.400 -0.365 0.000 2.263 114 D HA -0.072 4.569 4.640 0.001 0.000 0.208 114 D C 1.971 178.069 176.300 -0.336 0.000 0.971 114 D CA 0.392 54.182 54.000 -0.350 0.000 0.867 114 D CB 0.313 40.877 40.800 -0.393 0.000 0.929 114 D HN 0.156 nan 8.370 nan 0.000 0.492 115 V N 1.030 120.709 119.914 -0.392 0.000 2.672 115 V HA -0.014 4.106 4.120 0.001 0.000 0.242 115 V C 2.292 178.141 176.094 -0.409 0.000 1.059 115 V CA 0.602 62.633 62.300 -0.448 0.000 1.081 115 V CB 0.035 31.519 31.823 -0.566 0.000 0.752 115 V HN 0.198 nan 8.190 nan 0.000 0.472 116 I N -0.781 119.607 120.570 -0.303 0.000 3.339 116 I HA 0.377 4.548 4.170 0.001 0.000 0.285 116 I C 1.611 177.652 176.117 -0.127 0.000 1.201 116 I CA 0.674 61.851 61.300 -0.205 0.000 1.434 116 I CB -0.294 37.635 38.000 -0.119 0.000 1.152 116 I HN 0.102 nan 8.210 nan 0.000 0.443 117 A N 3.290 126.035 122.820 -0.126 0.000 3.046 117 A HA 0.268 4.588 4.320 0.001 0.000 0.259 117 A C 0.269 177.798 177.584 -0.091 0.000 1.843 117 A CA 0.101 52.081 52.037 -0.095 0.000 1.451 117 A CB -1.212 17.731 19.000 -0.095 0.000 1.025 117 A HN 0.784 nan 8.150 nan 0.000 0.625 118 Q N -0.621 119.130 119.800 -0.082 0.000 2.633 118 Q HA 0.419 4.760 4.340 0.001 0.000 0.289 118 Q C -0.748 175.224 176.000 -0.047 0.000 0.940 118 Q CA -1.074 54.688 55.803 -0.069 0.000 0.785 118 Q CB 0.839 29.524 28.738 -0.088 0.000 1.467 118 Q HN 0.371 nan 8.270 nan 0.000 0.401 119 R N -0.323 120.157 120.500 -0.033 0.000 2.537 119 R HA 0.374 4.715 4.340 0.001 0.000 0.280 119 R C 0.566 176.866 176.300 0.001 0.000 1.058 119 R CA 1.853 57.944 56.100 -0.015 0.000 1.057 119 R CB 0.016 30.309 30.300 -0.011 0.000 0.973 119 R HN 1.060 nan 8.270 nan 0.000 0.438 120 G N 2.106 110.919 108.800 0.022 0.000 2.218 120 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 120 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 120 G C -0.473 174.496 174.900 0.114 0.000 0.994 120 G CA -0.050 45.089 45.100 0.064 0.000 0.637 120 G HN 0.523 nan 8.290 nan 0.000 0.505 121 V N 1.038 120.995 119.914 0.071 0.000 2.513 121 V HA 0.860 4.981 4.120 0.001 0.000 0.299 121 V C 0.378 176.511 176.094 0.065 0.000 1.035 121 V CA -0.667 61.699 62.300 0.110 0.000 0.889 121 V CB 1.623 33.460 31.823 0.023 0.000 0.988 121 V HN 0.449 nan 8.190 nan 0.000 0.440 122 R N 1.210 121.769 120.500 0.099 0.000 2.930 122 R HA 0.620 4.960 4.340 0.001 0.000 0.257 122 R C 0.023 176.347 176.300 0.040 0.000 1.107 122 R CA -0.961 55.103 56.100 -0.059 0.000 0.999 122 R CB 0.595 30.763 30.300 -0.220 0.000 1.209 122 R HN 0.801 nan 8.270 nan 0.000 0.486 123 H N -1.359 117.773 119.070 0.104 0.000 2.684 123 H HA -0.162 4.395 4.556 0.001 0.000 0.309 123 H C 0.172 175.599 175.328 0.165 0.000 1.102 123 H CA 0.878 56.994 56.048 0.114 0.000 1.147 123 H CB -1.694 28.124 29.762 0.092 0.000 1.391 123 H HN 0.798 nan 8.280 nan 0.000 0.398 124 G N 0.514 109.443 108.800 0.215 0.000 2.340 124 G HA2 0.220 4.181 3.960 0.001 0.000 0.245 124 G HA3 0.220 4.181 3.960 0.001 0.000 0.245 124 G C -0.110 174.921 174.900 0.218 0.000 1.294 124 G CA 0.071 45.311 45.100 0.234 0.000 0.896 124 G HN 0.529 nan 8.290 nan 0.000 0.522 125 H N 2.039 121.209 119.070 0.166 0.000 2.865 125 H HA 0.532 5.088 4.556 0.001 0.000 0.362 125 H C -1.791 173.609 175.328 0.120 0.000 1.114 125 H CA -0.876 55.243 56.048 0.118 0.000 1.208 125 H CB 2.092 31.913 29.762 0.098 0.000 1.727 125 H HN 0.445 nan 8.280 nan 0.000 0.534 126 L N 4.814 125.909 121.223 -0.214 0.000 2.446 126 L HA 0.335 4.676 4.340 0.001 0.000 0.268 126 L C -0.990 175.900 176.870 0.033 0.000 0.975 126 L CA -0.308 54.561 54.840 0.048 0.000 0.848 126 L CB 1.654 43.724 42.059 0.017 0.000 1.225 126 L HN 0.693 nan 8.230 nan 0.000 0.410 127 Q N 4.774 124.713 119.800 0.233 0.000 2.307 127 Q HA 0.511 4.852 4.340 0.001 0.000 0.262 127 Q C -1.503 174.568 176.000 0.118 0.000 0.961 127 Q CA -0.627 55.297 55.803 0.203 0.000 0.882 127 Q CB 1.390 30.272 28.738 0.240 0.000 1.264 127 Q HN 0.812 nan 8.270 nan 0.000 0.446 128 C N 4.689 124.038 119.300 0.082 0.000 2.350 128 C HA 0.507 4.967 4.460 0.001 0.000 0.348 128 C C -0.133 174.901 174.990 0.072 0.000 1.260 128 C CA -0.673 58.386 59.018 0.067 0.000 1.966 128 C CB -0.052 27.713 27.740 0.041 0.000 2.380 128 C HN 0.789 nan 8.230 nan 0.000 0.535 129 L N 5.570 126.847 121.223 0.090 0.000 2.408 129 L HA 0.332 4.672 4.340 0.001 0.000 0.257 129 L C -2.103 174.832 176.870 0.108 0.000 1.053 129 L CA -1.233 53.668 54.840 0.101 0.000 0.922 129 L CB 0.619 42.754 42.059 0.127 0.000 1.261 129 L HN 0.469 nan 8.230 nan 0.000 0.458 130 P HA 0.138 nan 4.420 nan 0.000 0.274 130 P C -0.199 177.136 177.300 0.058 0.000 1.246 130 P CA -0.456 62.670 63.100 0.043 0.000 0.795 130 P CB 0.812 32.526 31.700 0.023 0.000 1.006 131 K N -0.394 120.031 120.400 0.040 0.000 2.110 131 K HA 0.518 4.839 4.320 0.001 0.000 0.260 131 K C 0.471 177.091 176.600 0.033 0.000 1.126 131 K CA 0.349 56.666 56.287 0.049 0.000 1.005 131 K CB -1.374 31.143 32.500 0.028 0.000 1.336 131 K HN 0.890 nan 8.250 nan 0.000 0.369 132 E N 0.000 120.222 120.200 0.037 0.000 2.725 132 E HA 0.000 4.351 4.350 0.001 0.000 0.291 132 E CA 0.000 56.415 56.400 0.026 0.000 0.976 132 E CB 0.000 29.711 29.700 0.019 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440