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 2ggm_1_B DATA FIRST_RESID 25 DATA SEQUENCE LTEEQKQEIR EAFDLFDADG TGTIDVKELK VAXRALGFEP KKEEIKKXIS DATA SEQUENCE EIDKEGTGKX NFGDFLTVXT QKXSEKDTKE EILKAFKLFD DDETGKISFK DATA SEQUENCE NLKRVAKELG ENLTDEELQE XIDEADRDGD GEVSEQEFLR IXKK 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.883 176.870 0.021 0.000 1.165 25 L CA 0.000 54.847 54.840 0.012 0.000 0.813 25 L CB 0.000 42.065 42.059 0.010 0.000 0.961 26 T N -1.765 112.805 114.554 0.026 0.000 4.316 26 T HA 0.259 4.608 4.350 -0.001 0.000 0.203 26 T C 0.702 175.419 174.700 0.029 0.000 0.852 26 T CA 1.170 63.284 62.100 0.024 0.000 2.337 26 T CB 0.726 69.608 68.868 0.023 0.000 1.461 26 T HN 0.402 nan 8.240 nan 0.000 0.301 27 E N -0.662 119.559 120.200 0.035 0.000 5.335 27 E HA -0.149 4.200 4.350 -0.001 0.000 0.488 27 E C 1.056 177.680 176.600 0.039 0.000 1.239 27 E CA 0.558 56.977 56.400 0.032 0.000 2.716 27 E CB -1.452 28.263 29.700 0.024 0.000 1.214 27 E HN 0.655 nan 8.360 nan 0.000 0.400 28 E N 1.657 121.877 120.200 0.035 0.000 2.427 28 E HA -0.092 4.257 4.350 -0.001 0.000 0.196 28 E C 1.253 177.884 176.600 0.052 0.000 1.028 28 E CA 1.115 57.538 56.400 0.039 0.000 0.864 28 E CB -0.013 29.705 29.700 0.029 0.000 0.813 28 E HN 0.312 nan 8.360 nan 0.000 0.514 29 Q N 0.892 120.722 119.800 0.050 0.000 2.226 29 Q HA -0.092 4.247 4.340 -0.001 0.000 0.204 29 Q C 1.769 177.825 176.000 0.093 0.000 0.975 29 Q CA 1.257 57.097 55.803 0.061 0.000 0.866 29 Q CB -0.123 28.642 28.738 0.046 0.000 0.915 29 Q HN 0.410 nan 8.270 nan 0.000 0.440 30 K N 0.300 120.758 120.400 0.097 0.000 2.228 30 K HA -0.133 4.186 4.320 -0.001 0.000 0.202 30 K C 2.008 178.723 176.600 0.190 0.000 1.051 30 K CA 0.808 57.181 56.287 0.145 0.000 0.960 30 K CB 0.076 32.648 32.500 0.121 0.000 0.743 30 K HN -0.038 nan 8.250 nan 0.000 0.458 31 Q N 1.340 121.216 119.800 0.128 0.000 2.354 31 Q HA -0.017 4.322 4.340 -0.001 0.000 0.203 31 Q C 1.377 177.456 176.000 0.131 0.000 0.933 31 Q CA 1.243 57.109 55.803 0.106 0.000 0.901 31 Q CB 0.303 29.077 28.738 0.061 0.000 1.007 31 Q HN 0.278 nan 8.270 nan 0.000 0.495 32 E N -0.626 119.658 120.200 0.139 0.000 2.072 32 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 32 E C 1.430 178.181 176.600 0.253 0.000 0.985 32 E CA 1.006 57.499 56.400 0.155 0.000 0.801 32 E CB 0.044 29.814 29.700 0.116 0.000 0.750 32 E HN 0.291 nan 8.360 nan 0.000 0.452 33 I N 0.862 121.619 120.570 0.311 0.000 2.099 33 I HA -0.263 3.906 4.170 -0.001 0.000 0.239 33 I C 2.384 178.950 176.117 0.748 0.000 1.066 33 I CA 1.217 62.816 61.300 0.499 0.000 1.324 33 I CB -0.960 37.243 38.000 0.338 0.000 1.037 33 I HN -0.013 nan 8.210 nan 0.000 0.401 34 R N 1.175 122.059 120.500 0.641 0.000 2.159 34 R HA -0.253 4.086 4.340 -0.001 0.000 0.249 34 R C 2.152 178.586 176.300 0.223 0.000 1.136 34 R CA 2.162 58.388 56.100 0.210 0.000 0.951 34 R CB -0.578 29.674 30.300 -0.079 0.000 0.876 34 R HN 0.489 nan 8.270 nan 0.000 0.440 35 E N -1.309 119.008 120.200 0.195 0.000 2.268 35 E HA -0.105 4.244 4.350 -0.001 0.000 0.195 35 E C 1.697 178.394 176.600 0.161 0.000 0.995 35 E CA 0.920 57.398 56.400 0.131 0.000 0.836 35 E CB -0.005 29.753 29.700 0.095 0.000 0.763 35 E HN 0.554 nan 8.360 nan 0.000 0.491 36 A N 0.367 123.370 122.820 0.305 0.000 1.943 36 A HA -0.049 4.271 4.320 -0.001 0.000 0.213 36 A C 1.809 179.626 177.584 0.388 0.000 1.181 36 A CA 0.234 52.487 52.037 0.361 0.000 0.653 36 A CB -0.406 18.905 19.000 0.518 0.000 0.833 36 A HN 0.308 nan 8.150 nan 0.000 0.451 37 F N 1.322 121.384 119.950 0.186 0.000 2.113 37 F HA -0.145 4.381 4.527 -0.001 0.000 0.297 37 F C 1.511 177.324 175.800 0.022 0.000 1.103 37 F CA 2.025 59.967 58.000 -0.096 0.000 1.248 37 F CB -0.108 38.922 39.000 0.050 0.000 0.999 37 F HN 0.203 nan 8.300 nan 0.000 0.475 38 D N 0.471 120.999 120.400 0.212 0.000 2.309 38 D HA -0.128 4.511 4.640 -0.001 0.000 0.212 38 D C 2.352 178.576 176.300 -0.127 0.000 0.968 38 D CA 0.786 54.817 54.000 0.052 0.000 0.882 38 D CB -0.254 40.580 40.800 0.057 0.000 0.918 38 D HN 0.342 nan 8.370 nan 0.000 0.503 39 L N -0.851 120.229 121.223 -0.238 0.000 2.093 39 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 39 L C 1.273 177.741 176.870 -0.669 0.000 1.085 39 L CA 0.835 55.354 54.840 -0.535 0.000 0.755 39 L CB -0.208 41.324 42.059 -0.877 0.000 0.904 39 L HN 0.039 nan 8.230 nan 0.000 0.435 40 F N -1.464 118.348 119.950 -0.231 0.000 2.693 40 F HA 0.085 4.611 4.527 -0.001 0.000 0.303 40 F C 0.493 176.119 175.800 -0.290 0.000 1.097 40 F CA -0.092 57.752 58.000 -0.259 0.000 1.330 40 F CB 0.102 38.914 39.000 -0.313 0.000 1.067 40 F HN -0.048 nan 8.300 nan 0.000 0.565 41 D N 0.106 120.395 120.400 -0.186 0.000 2.772 41 D HA 0.360 5.000 4.640 -0.001 0.000 0.326 41 D C 1.095 177.337 176.300 -0.096 0.000 1.207 41 D CA -0.011 53.898 54.000 -0.151 0.000 0.777 41 D CB 0.486 41.167 40.800 -0.198 0.000 1.169 41 D HN 0.068 nan 8.370 nan 0.000 0.506 42 A N 0.601 123.366 122.820 -0.092 0.000 2.121 42 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 42 A C 1.557 179.112 177.584 -0.047 0.000 1.154 42 A CA 1.008 52.999 52.037 -0.076 0.000 0.679 42 A CB 0.099 19.051 19.000 -0.079 0.000 0.795 42 A HN 0.264 nan 8.150 nan 0.000 0.458 43 D N -1.364 119.013 120.400 -0.037 0.000 2.354 43 D HA 0.255 4.894 4.640 -0.001 0.000 0.209 43 D C 1.205 177.500 176.300 -0.009 0.000 1.015 43 D CA 1.080 55.067 54.000 -0.021 0.000 0.867 43 D CB 0.143 40.932 40.800 -0.018 0.000 0.933 43 D HN 0.523 nan 8.370 nan 0.000 0.520 44 G N 1.271 110.069 108.800 -0.004 0.000 2.248 44 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.263 44 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.263 44 G C 0.988 175.906 174.900 0.031 0.000 1.082 44 G CA 0.825 45.935 45.100 0.017 0.000 0.863 44 G HN 0.354 nan 8.290 nan 0.000 0.495 45 T N -2.774 111.801 114.554 0.035 0.000 3.129 45 T HA 0.413 4.762 4.350 -0.001 0.000 0.251 45 T C 2.370 177.121 174.700 0.086 0.000 1.117 45 T CA 1.368 63.495 62.100 0.045 0.000 1.034 45 T CB 0.252 69.138 68.868 0.030 0.000 0.968 45 T HN 2.176 nan 8.240 nan 0.000 0.526 46 G N 1.640 110.520 108.800 0.134 0.000 2.180 46 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.263 46 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.263 46 G C 0.262 175.361 174.900 0.331 0.000 0.989 46 G CA 0.833 46.072 45.100 0.231 0.000 0.692 46 G HN 1.306 nan 8.290 nan 0.000 0.526 47 T N -1.749 112.945 114.554 0.233 0.000 2.907 47 T HA 0.766 5.116 4.350 -0.001 0.000 0.292 47 T C 0.097 174.790 174.700 -0.011 0.000 1.043 47 T CA -0.444 61.792 62.100 0.226 0.000 1.003 47 T CB 2.740 71.686 68.868 0.129 0.000 1.084 47 T HN 1.303 nan 8.240 nan 0.000 0.483 48 I N -1.226 119.265 120.570 -0.131 0.000 2.910 48 I HA 0.704 4.873 4.170 -0.001 0.000 0.310 48 I C -1.162 174.890 176.117 -0.109 0.000 1.043 48 I CA -1.137 60.001 61.300 -0.270 0.000 1.053 48 I CB 1.873 39.538 38.000 -0.559 0.000 1.242 48 I HN 0.383 nan 8.210 nan 0.000 0.452 49 D N 2.984 123.323 120.400 -0.101 0.000 2.351 49 D HA 0.121 4.760 4.640 -0.001 0.000 0.251 49 D C 1.490 177.748 176.300 -0.070 0.000 1.137 49 D CA -0.169 53.796 54.000 -0.059 0.000 0.879 49 D CB 2.105 42.877 40.800 -0.047 0.000 1.181 49 D HN 0.576 nan 8.370 nan 0.000 0.448 50 V N 2.332 122.228 119.914 -0.030 0.000 2.794 50 V HA -0.271 3.848 4.120 -0.001 0.000 0.260 50 V C 1.847 177.913 176.094 -0.047 0.000 1.103 50 V CA 1.685 63.972 62.300 -0.021 0.000 1.125 50 V CB -0.851 30.973 31.823 0.001 0.000 0.702 50 V HN 0.606 nan 8.190 nan 0.000 0.494 51 K N 0.404 120.770 120.400 -0.057 0.000 2.366 51 K HA -0.078 4.241 4.320 -0.001 0.000 0.198 51 K C 1.450 177.987 176.600 -0.106 0.000 1.044 51 K CA 1.317 57.568 56.287 -0.061 0.000 0.973 51 K CB -0.199 32.278 32.500 -0.039 0.000 0.767 51 K HN 0.532 nan 8.250 nan 0.000 0.475 52 E N 1.225 121.315 120.200 -0.183 0.000 2.502 52 E HA -0.060 4.289 4.350 -0.001 0.000 0.194 52 E C 1.759 178.112 176.600 -0.412 0.000 1.062 52 E CA 0.036 56.217 56.400 -0.364 0.000 0.867 52 E CB -0.214 29.135 29.700 -0.585 0.000 0.888 52 E HN 0.192 nan 8.360 nan 0.000 0.510 53 L N 2.018 123.120 121.223 -0.201 0.000 2.051 53 L HA -0.226 4.113 4.340 -0.001 0.000 0.214 53 L C 2.143 178.983 176.870 -0.050 0.000 1.076 53 L CA 1.945 56.742 54.840 -0.071 0.000 0.758 53 L CB -0.315 41.739 42.059 -0.008 0.000 0.890 53 L HN -0.019 nan 8.230 nan 0.000 0.433 54 K N -1.348 119.014 120.400 -0.064 0.000 2.116 54 K HA -0.048 4.272 4.320 -0.001 0.000 0.203 54 K C 1.838 178.439 176.600 0.002 0.000 1.052 54 K CA 1.347 57.625 56.287 -0.015 0.000 0.952 54 K CB 0.065 32.558 32.500 -0.013 0.000 0.729 54 K HN 0.309 nan 8.250 nan 0.000 0.446 55 V N 1.903 121.784 119.914 -0.055 0.000 2.515 55 V HA -0.083 4.037 4.120 -0.001 0.000 0.250 55 V C 1.612 177.729 176.094 0.039 0.000 1.058 55 V CA 1.146 63.452 62.300 0.009 0.000 1.064 55 V CB -0.688 31.148 31.823 0.021 0.000 0.675 55 V HN 0.369 nan 8.190 nan 0.000 0.461 59 A N 1.285 124.217 122.820 0.188 0.000 2.015 59 A HA 0.038 4.358 4.320 -0.001 0.000 0.219 59 A C 1.613 179.281 177.584 0.139 0.000 1.163 59 A CA 0.991 53.133 52.037 0.175 0.000 0.646 59 A CB -0.296 18.862 19.000 0.264 0.000 0.806 59 A HN 0.144 nan 8.150 nan 0.000 0.448 60 L N -0.770 120.555 121.223 0.170 0.000 2.672 60 L HA 0.225 4.564 4.340 -0.001 0.000 0.236 60 L C 1.633 178.380 176.870 -0.204 0.000 1.186 60 L CA 0.462 55.343 54.840 0.069 0.000 0.977 60 L CB -0.274 41.918 42.059 0.222 0.000 1.203 60 L HN 0.568 nan 8.230 nan 0.000 0.448 61 G N -0.886 107.835 108.800 -0.132 0.000 2.205 61 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.261 61 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.261 61 G C 0.303 175.047 174.900 -0.260 0.000 0.980 61 G CA -0.086 44.881 45.100 -0.221 0.000 0.632 61 G HN 0.207 nan 8.290 nan 0.000 0.533 62 F N 0.939 120.908 119.950 0.032 0.000 2.299 62 F HA 0.549 5.075 4.527 -0.001 0.000 0.293 62 F C 1.524 177.335 175.800 0.018 0.000 1.252 62 F CA 0.188 58.198 58.000 0.018 0.000 1.160 62 F CB 0.410 39.414 39.000 0.007 0.000 1.405 62 F HN 0.160 nan 8.300 nan 0.000 0.517 63 E N -0.433 119.927 120.200 0.266 0.000 3.625 63 E HA 0.199 4.548 4.350 -0.001 0.000 0.166 63 E C -2.876 173.777 176.600 0.088 0.000 0.978 63 E CA -1.072 55.408 56.400 0.132 0.000 1.429 63 E CB -0.929 28.832 29.700 0.103 0.000 1.100 63 E HN 0.340 nan 8.360 nan 0.000 0.428 64 P HA 0.238 nan 4.420 nan 0.000 0.272 64 P C -0.191 177.117 177.300 0.015 0.000 1.230 64 P CA -0.277 62.838 63.100 0.026 0.000 0.788 64 P CB 1.338 33.038 31.700 0.001 0.000 0.949 65 K N 1.268 121.668 120.400 -0.001 0.000 2.118 65 K HA 0.179 4.498 4.320 -0.001 0.000 0.254 65 K C 1.406 178.001 176.600 -0.008 0.000 0.961 65 K CA -0.714 55.571 56.287 -0.002 0.000 0.876 65 K CB 1.545 34.042 32.500 -0.005 0.000 1.077 65 K HN 0.333 nan 8.250 nan 0.000 0.440 66 K N 1.350 121.746 120.400 -0.006 0.000 2.077 66 K HA -0.283 4.036 4.320 -0.001 0.000 0.213 66 K C 1.644 178.236 176.600 -0.013 0.000 1.051 66 K CA 2.521 58.803 56.287 -0.008 0.000 0.929 66 K CB 0.028 32.524 32.500 -0.006 0.000 0.715 66 K HN 0.637 nan 8.250 nan 0.000 0.451 67 E N 0.748 120.940 120.200 -0.014 0.000 2.110 67 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 67 E C 2.018 178.604 176.600 -0.023 0.000 0.988 67 E CA 1.259 57.648 56.400 -0.017 0.000 0.804 67 E CB -0.117 29.573 29.700 -0.016 0.000 0.745 67 E HN 0.380 nan 8.360 nan 0.000 0.458 68 E N 0.637 120.821 120.200 -0.027 0.000 2.016 68 E HA -0.160 4.189 4.350 -0.001 0.000 0.190 68 E C 2.111 178.685 176.600 -0.043 0.000 0.985 68 E CA 0.880 57.256 56.400 -0.040 0.000 0.802 68 E CB 0.049 29.723 29.700 -0.043 0.000 0.762 68 E HN 0.169 nan 8.360 nan 0.000 0.448 69 I N 1.950 122.498 120.570 -0.037 0.000 2.113 69 I HA -0.371 3.798 4.170 -0.001 0.000 0.242 69 I C 2.528 178.627 176.117 -0.029 0.000 1.057 69 I CA 1.736 63.017 61.300 -0.033 0.000 1.314 69 I CB -1.240 36.746 38.000 -0.023 0.000 1.022 69 I HN 0.229 nan 8.210 nan 0.000 0.408 70 K N 0.778 121.164 120.400 -0.024 0.000 2.044 70 K HA -0.216 4.103 4.320 -0.001 0.000 0.210 70 K C 1.417 178.004 176.600 -0.023 0.000 1.049 70 K CA 1.497 57.771 56.287 -0.020 0.000 0.927 70 K CB 0.008 32.497 32.500 -0.017 0.000 0.713 70 K HN 0.157 nan 8.250 nan 0.000 0.443 74 S N 1.081 116.771 115.700 -0.016 0.000 2.355 74 S HA -0.113 4.357 4.470 -0.001 0.000 0.222 74 S C 1.594 176.186 174.600 -0.014 0.000 1.031 74 S CA 2.006 60.198 58.200 -0.014 0.000 0.993 74 S CB 0.000 63.191 63.200 -0.016 0.000 0.859 74 S HN 0.394 nan 8.310 nan 0.000 0.453 75 E N 0.176 120.365 120.200 -0.020 0.000 2.106 75 E HA -0.056 4.293 4.350 -0.001 0.000 0.192 75 E C 1.976 178.566 176.600 -0.017 0.000 0.984 75 E CA 1.201 57.588 56.400 -0.022 0.000 0.806 75 E CB -0.136 29.545 29.700 -0.031 0.000 0.750 75 E HN 0.546 nan 8.360 nan 0.000 0.458 76 I N 0.727 121.289 120.570 -0.013 0.000 2.277 76 I HA -0.135 4.034 4.170 -0.001 0.000 0.243 76 I C 1.199 177.321 176.117 0.007 0.000 1.094 76 I CA 0.703 62.003 61.300 -0.001 0.000 1.393 76 I CB 0.279 38.286 38.000 0.012 0.000 1.078 76 I HN -0.096 nan 8.210 nan 0.000 0.417 77 D N 0.922 121.326 120.400 0.006 0.000 3.110 77 D HA 0.075 4.714 4.640 -0.001 0.000 0.254 77 D C 1.136 177.437 176.300 0.003 0.000 1.283 77 D CA 0.091 54.096 54.000 0.009 0.000 0.944 77 D CB 0.150 40.956 40.800 0.010 0.000 1.066 77 D HN 0.018 nan 8.370 nan 0.000 0.496 78 K N 0.102 120.502 120.400 0.001 0.000 2.281 78 K HA -0.150 4.169 4.320 -0.001 0.000 0.203 78 K C 0.836 177.436 176.600 0.001 0.000 1.046 78 K CA 1.023 57.309 56.287 -0.002 0.000 0.938 78 K CB 0.197 32.695 32.500 -0.003 0.000 0.737 78 K HN 0.434 nan 8.250 nan 0.000 0.458 79 E N -0.811 119.392 120.200 0.004 0.000 2.869 79 E HA 0.185 4.534 4.350 -0.001 0.000 0.207 79 E C 0.006 176.610 176.600 0.006 0.000 0.986 79 E CA -0.253 56.150 56.400 0.005 0.000 1.131 79 E CB 0.596 30.300 29.700 0.006 0.000 1.098 79 E HN 0.092 nan 8.360 nan 0.000 0.459 80 G N 2.294 111.097 108.800 0.006 0.000 2.396 80 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.288 80 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.288 80 G C 0.776 175.680 174.900 0.007 0.000 0.926 80 G CA 1.211 46.315 45.100 0.005 0.000 1.211 80 G HN 0.542 nan 8.290 nan 0.000 0.496 81 T N -2.767 111.794 114.554 0.011 0.000 3.060 81 T HA 0.423 4.772 4.350 -0.001 0.000 0.249 81 T C 2.167 176.875 174.700 0.013 0.000 1.079 81 T CA 1.264 63.372 62.100 0.013 0.000 1.013 81 T CB 0.250 69.130 68.868 0.019 0.000 0.975 81 T HN 2.140 nan 8.240 nan 0.000 0.518 82 G N 1.252 110.059 108.800 0.011 0.000 2.148 82 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.254 82 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.254 82 G C -0.073 174.833 174.900 0.009 0.000 0.981 82 G CA 0.625 45.729 45.100 0.007 0.000 0.670 82 G HN 0.771 nan 8.290 nan 0.000 0.528 86 F N 1.204 120.951 119.950 -0.337 0.000 2.234 86 F HA 0.251 4.777 4.527 -0.001 0.000 0.299 86 F C 2.083 177.754 175.800 -0.215 0.000 1.087 86 F CA 2.198 59.760 58.000 -0.731 0.000 1.340 86 F CB -0.445 37.995 39.000 -0.933 0.000 1.031 86 F HN 0.733 nan 8.300 nan 0.000 0.500 87 G N -0.144 108.570 108.800 -0.143 0.000 2.421 87 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.216 87 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.216 87 G C 1.330 176.104 174.900 -0.210 0.000 1.171 87 G CA 1.127 46.119 45.100 -0.179 0.000 0.775 87 G HN 0.307 nan 8.290 nan 0.000 0.543 88 D N -0.330 120.011 120.400 -0.099 0.000 2.117 88 D HA -0.095 4.544 4.640 -0.001 0.000 0.197 88 D C 1.933 178.202 176.300 -0.053 0.000 0.987 88 D CA 0.529 54.500 54.000 -0.048 0.000 0.829 88 D CB -0.350 40.470 40.800 0.033 0.000 0.961 88 D HN 0.277 nan 8.370 nan 0.000 0.460 89 F N 0.554 120.395 119.950 -0.182 0.000 2.186 89 F HA -0.107 4.420 4.527 -0.001 0.000 0.299 89 F C 1.949 177.567 175.800 -0.304 0.000 1.090 89 F CA 0.626 58.540 58.000 -0.142 0.000 1.307 89 F CB -0.167 38.890 39.000 0.095 0.000 1.019 89 F HN -0.080 nan 8.300 nan 0.000 0.489 90 L N 0.441 121.300 121.223 -0.606 0.000 1.989 90 L HA -0.202 4.137 4.340 -0.001 0.000 0.211 90 L C 2.397 179.050 176.870 -0.362 0.000 1.071 90 L CA 2.530 57.015 54.840 -0.592 0.000 0.749 90 L CB -1.434 40.225 42.059 -0.666 0.000 0.890 90 L HN 0.197 nan 8.230 nan 0.000 0.431 91 T N -0.762 113.628 114.554 -0.273 0.000 2.620 91 T HA -0.189 4.161 4.350 -0.001 0.000 0.267 91 T C 1.153 175.734 174.700 -0.198 0.000 1.044 91 T CA 1.397 63.387 62.100 -0.184 0.000 1.161 91 T CB -0.516 68.270 68.868 -0.137 0.000 0.862 91 T HN 0.120 nan 8.240 nan 0.000 0.438 95 Q N 1.252 120.983 119.800 -0.115 0.000 2.197 95 Q HA -0.109 4.230 4.340 -0.001 0.000 0.211 95 Q C 0.835 176.755 176.000 -0.133 0.000 0.993 95 Q CA 1.484 57.218 55.803 -0.114 0.000 0.883 95 Q CB -0.088 28.572 28.738 -0.131 0.000 0.916 95 Q HN 0.411 nan 8.270 nan 0.000 0.418 99 E N 2.280 122.492 120.200 0.019 0.000 2.042 99 E HA 0.074 4.423 4.350 -0.001 0.000 0.189 99 E C 1.707 178.343 176.600 0.060 0.000 0.974 99 E CA 0.854 57.263 56.400 0.016 0.000 0.806 99 E CB -0.121 29.561 29.700 -0.029 0.000 0.769 99 E HN 0.515 nan 8.360 nan 0.000 0.451 100 K N 1.041 121.515 120.400 0.125 0.000 2.127 100 K HA -0.257 4.062 4.320 -0.001 0.000 0.208 100 K C 1.143 177.800 176.600 0.095 0.000 1.047 100 K CA 2.187 58.569 56.287 0.157 0.000 0.927 100 K CB 0.058 32.724 32.500 0.277 0.000 0.716 100 K HN 0.006 nan 8.250 nan 0.000 0.450 101 D N -0.840 119.608 120.400 0.081 0.000 2.149 101 D HA -0.068 4.571 4.640 -0.001 0.000 0.206 101 D C 1.761 178.093 176.300 0.053 0.000 0.967 101 D CA 1.372 55.407 54.000 0.058 0.000 0.848 101 D CB -0.464 40.366 40.800 0.049 0.000 0.998 101 D HN 0.136 nan 8.370 nan 0.000 0.474 102 T N 0.576 115.158 114.554 0.047 0.000 2.665 102 T HA -0.229 4.120 4.350 -0.001 0.000 0.268 102 T C 1.760 176.494 174.700 0.057 0.000 1.035 102 T CA 1.669 63.795 62.100 0.043 0.000 1.151 102 T CB -0.183 68.700 68.868 0.025 0.000 0.862 102 T HN 0.147 nan 8.240 nan 0.000 0.438 103 K N 0.631 121.065 120.400 0.058 0.000 2.155 103 K HA -0.061 4.258 4.320 -0.001 0.000 0.203 103 K C 2.146 178.794 176.600 0.080 0.000 1.052 103 K CA 1.186 57.513 56.287 0.066 0.000 0.948 103 K CB 0.009 32.541 32.500 0.054 0.000 0.728 103 K HN 0.307 nan 8.250 nan 0.000 0.448 104 E N 0.730 120.973 120.200 0.072 0.000 2.077 104 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 104 E C 1.869 178.523 176.600 0.090 0.000 0.989 104 E CA 1.291 57.734 56.400 0.072 0.000 0.800 104 E CB 0.129 29.862 29.700 0.055 0.000 0.746 104 E HN 0.315 nan 8.360 nan 0.000 0.452 105 E N 0.264 120.517 120.200 0.089 0.000 2.031 105 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 105 E C 2.173 178.871 176.600 0.163 0.000 0.994 105 E CA 1.039 57.501 56.400 0.104 0.000 0.800 105 E CB -0.127 29.622 29.700 0.082 0.000 0.752 105 E HN 0.283 nan 8.360 nan 0.000 0.447 106 I N 0.804 121.483 120.570 0.181 0.000 2.194 106 I HA -0.311 3.859 4.170 -0.001 0.000 0.246 106 I C 2.554 178.910 176.117 0.398 0.000 1.093 106 I CA 0.824 62.311 61.300 0.311 0.000 1.355 106 I CB -0.239 37.890 38.000 0.216 0.000 1.046 106 I HN 0.129 nan 8.210 nan 0.000 0.413 107 L N 0.757 122.125 121.223 0.242 0.000 2.093 107 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 107 L C 2.461 179.442 176.870 0.185 0.000 1.085 107 L CA 1.738 56.694 54.840 0.193 0.000 0.755 107 L CB -0.552 41.567 42.059 0.101 0.000 0.904 107 L HN 0.085 nan 8.230 nan 0.000 0.435 108 K N -0.994 119.497 120.400 0.152 0.000 2.063 108 K HA -0.208 4.112 4.320 -0.001 0.000 0.208 108 K C 2.014 178.687 176.600 0.122 0.000 1.048 108 K CA 1.404 57.760 56.287 0.116 0.000 0.928 108 K CB -0.169 32.385 32.500 0.090 0.000 0.713 108 K HN 0.412 nan 8.250 nan 0.000 0.442 109 A N 0.563 123.498 122.820 0.192 0.000 1.873 109 A HA -0.161 4.159 4.320 -0.001 0.000 0.215 109 A C 1.985 179.640 177.584 0.119 0.000 1.186 109 A CA 1.292 53.459 52.037 0.217 0.000 0.616 109 A CB -0.838 18.427 19.000 0.442 0.000 0.823 109 A HN 0.474 nan 8.150 nan 0.000 0.442 110 F N 1.089 120.919 119.950 -0.200 0.000 2.063 110 F HA -0.266 4.260 4.527 -0.002 0.000 0.298 110 F C 2.202 177.895 175.800 -0.179 0.000 1.109 110 F CA 2.366 60.042 58.000 -0.540 0.000 1.212 110 F CB -0.014 38.702 39.000 -0.473 0.000 0.973 110 F HN 0.041 nan 8.300 nan 0.000 0.480 111 K N 0.483 120.953 120.400 0.116 0.000 2.113 111 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 111 K C 2.203 178.758 176.600 -0.074 0.000 1.047 111 K CA 1.647 57.963 56.287 0.048 0.000 0.928 111 K CB -0.976 31.577 32.500 0.088 0.000 0.716 111 K HN 0.411 nan 8.250 nan 0.000 0.446 112 L N -0.839 120.338 121.223 -0.077 0.000 2.131 112 L HA -0.073 4.266 4.340 -0.001 0.000 0.206 112 L C 2.331 179.078 176.870 -0.204 0.000 1.087 112 L CA 0.761 55.523 54.840 -0.129 0.000 0.767 112 L CB -0.353 41.624 42.059 -0.136 0.000 0.917 112 L HN -0.022 nan 8.230 nan 0.000 0.441 113 F N 0.273 120.044 119.950 -0.298 0.000 2.102 113 F HA -0.219 4.307 4.527 -0.001 0.000 0.298 113 F C 1.513 177.100 175.800 -0.355 0.000 1.105 113 F CA 1.206 59.009 58.000 -0.329 0.000 1.239 113 F CB -0.253 38.461 39.000 -0.477 0.000 0.991 113 F HN 0.052 nan 8.300 nan 0.000 0.474 114 D N 0.612 120.838 120.400 -0.289 0.000 2.688 114 D HA -0.014 4.625 4.640 -0.001 0.000 0.228 114 D C 0.578 176.803 176.300 -0.125 0.000 1.116 114 D CA -0.035 53.799 54.000 -0.277 0.000 1.023 114 D CB -0.598 39.934 40.800 -0.446 0.000 1.100 114 D HN 0.273 nan 8.370 nan 0.000 0.487 115 D N 0.386 120.733 120.400 -0.089 0.000 2.336 115 D HA -0.115 4.524 4.640 -0.001 0.000 0.229 115 D C 0.292 176.572 176.300 -0.033 0.000 1.061 115 D CA 0.093 54.059 54.000 -0.057 0.000 0.875 115 D CB 0.033 40.796 40.800 -0.061 0.000 0.904 115 D HN 0.363 nan 8.370 nan 0.000 0.525 116 D N -0.501 119.883 120.400 -0.028 0.000 2.431 116 D HA 0.073 4.712 4.640 -0.001 0.000 0.213 116 D C 0.554 176.856 176.300 0.003 0.000 1.130 116 D CA -0.358 53.637 54.000 -0.009 0.000 0.834 116 D CB -0.238 40.560 40.800 -0.003 0.000 0.985 116 D HN 0.201 nan 8.370 nan 0.000 0.504 117 E N -0.853 119.349 120.200 0.003 0.000 3.370 117 E HA -0.264 4.086 4.350 -0.001 0.000 0.291 117 E C 0.806 177.433 176.600 0.044 0.000 0.916 117 E CA 1.222 57.639 56.400 0.028 0.000 0.981 117 E CB -1.683 28.031 29.700 0.022 0.000 1.498 117 E HN 0.481 nan 8.360 nan 0.000 0.452 118 T N -3.455 111.122 114.554 0.038 0.000 3.163 118 T HA 0.160 4.509 4.350 -0.001 0.000 0.260 118 T C 1.618 176.365 174.700 0.080 0.000 1.156 118 T CA 1.133 63.262 62.100 0.048 0.000 1.072 118 T CB 0.158 69.049 68.868 0.038 0.000 0.937 118 T HN 0.880 nan 8.240 nan 0.000 0.528 119 G N 0.727 109.606 108.800 0.131 0.000 2.179 119 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.260 119 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.260 119 G C -0.074 175.012 174.900 0.309 0.000 0.977 119 G CA 0.284 45.510 45.100 0.210 0.000 0.641 119 G HN 0.666 nan 8.290 nan 0.000 0.533 120 K N -0.254 120.290 120.400 0.240 0.000 2.464 120 K HA 0.618 4.937 4.320 -0.001 0.000 0.253 120 K C -0.183 176.445 176.600 0.047 0.000 0.933 120 K CA -0.890 55.534 56.287 0.228 0.000 0.801 120 K CB 1.940 34.512 32.500 0.120 0.000 1.271 120 K HN 0.170 nan 8.250 nan 0.000 0.430 121 I N 2.267 122.816 120.570 -0.033 0.000 2.352 121 I HA 0.082 4.251 4.170 -0.001 0.000 0.290 121 I C 0.725 176.820 176.117 -0.037 0.000 1.036 121 I CA -0.032 61.168 61.300 -0.168 0.000 1.336 121 I CB 0.966 38.751 38.000 -0.359 0.000 1.407 121 I HN 0.526 nan 8.210 nan 0.000 0.497 122 S N 5.256 120.953 115.700 -0.004 0.000 2.687 122 S HA 0.356 4.825 4.470 -0.001 0.000 0.283 122 S C 0.846 175.502 174.600 0.093 0.000 1.170 122 S CA -0.733 57.507 58.200 0.066 0.000 1.008 122 S CB 1.307 64.557 63.200 0.083 0.000 1.026 122 S HN 0.599 nan 8.310 nan 0.000 0.541 123 F N 2.105 122.059 119.950 0.006 0.000 2.039 123 F HA -0.297 4.230 4.527 0.001 0.000 0.296 123 F C 2.660 178.472 175.800 0.020 0.000 1.119 123 F CA 2.653 60.662 58.000 0.015 0.000 1.211 123 F CB -0.304 38.704 39.000 0.013 0.000 0.956 123 F HN 0.858 nan 8.300 nan 0.000 0.496 124 K N 0.387 120.992 120.400 0.342 0.000 2.059 124 K HA -0.305 4.014 4.320 -0.001 0.000 0.212 124 K C 1.766 178.401 176.600 0.059 0.000 1.050 124 K CA 2.324 58.730 56.287 0.197 0.000 0.927 124 K CB -0.821 31.771 32.500 0.152 0.000 0.714 124 K HN 0.542 nan 8.250 nan 0.000 0.447 125 N N 0.673 119.396 118.700 0.039 0.000 2.084 125 N HA -0.179 4.560 4.740 -0.001 0.000 0.190 125 N C 1.889 177.427 175.510 0.048 0.000 1.030 125 N CA 1.094 54.158 53.050 0.023 0.000 0.849 125 N CB -0.181 38.314 38.487 0.014 0.000 1.012 125 N HN 0.068 nan 8.380 nan 0.000 0.423 126 L N 2.083 123.320 121.223 0.023 0.000 1.971 126 L HA -0.231 4.108 4.340 -0.001 0.000 0.215 126 L C 2.235 179.054 176.870 -0.085 0.000 1.072 126 L CA 1.840 56.688 54.840 0.014 0.000 0.758 126 L CB -0.688 41.292 42.059 -0.131 0.000 0.889 126 L HN 0.032 nan 8.230 nan 0.000 0.433 127 K N -0.837 119.430 120.400 -0.221 0.000 2.044 127 K HA -0.239 4.080 4.320 -0.001 0.000 0.210 127 K C 2.438 178.998 176.600 -0.068 0.000 1.049 127 K CA 1.580 57.763 56.287 -0.174 0.000 0.927 127 K CB -0.372 32.040 32.500 -0.148 0.000 0.713 127 K HN 0.176 nan 8.250 nan 0.000 0.443 128 R N 0.533 121.009 120.500 -0.041 0.000 2.073 128 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 128 R C 2.085 178.347 176.300 -0.062 0.000 1.134 128 R CA 1.791 57.869 56.100 -0.036 0.000 0.952 128 R CB -0.711 29.572 30.300 -0.029 0.000 0.850 128 R HN 0.205 nan 8.270 nan 0.000 0.433 129 V N 1.410 121.277 119.914 -0.078 0.000 2.233 129 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 129 V C 2.659 178.691 176.094 -0.104 0.000 1.050 129 V CA 2.099 64.314 62.300 -0.142 0.000 1.010 129 V CB -1.045 30.626 31.823 -0.254 0.000 0.637 129 V HN 0.537 nan 8.190 nan 0.000 0.444 130 A N -0.090 122.695 122.820 -0.059 0.000 1.896 130 A HA -0.353 3.966 4.320 -0.001 0.000 0.220 130 A C 2.229 179.789 177.584 -0.041 0.000 1.206 130 A CA 2.681 54.693 52.037 -0.042 0.000 0.647 130 A CB -0.641 18.336 19.000 -0.039 0.000 0.828 130 A HN 0.612 nan 8.150 nan 0.000 0.455 131 K N -0.576 119.800 120.400 -0.039 0.000 2.032 131 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 131 K C 1.895 178.473 176.600 -0.036 0.000 1.048 131 K CA 1.638 57.907 56.287 -0.030 0.000 0.927 131 K CB -0.271 32.216 32.500 -0.021 0.000 0.712 131 K HN 0.648 nan 8.250 nan 0.000 0.441 132 E N 0.626 120.797 120.200 -0.049 0.000 2.338 132 E HA -0.106 4.243 4.350 -0.001 0.000 0.197 132 E C 1.559 178.125 176.600 -0.056 0.000 1.007 132 E CA 0.599 56.966 56.400 -0.054 0.000 0.849 132 E CB 0.058 29.715 29.700 -0.071 0.000 0.774 132 E HN 0.278 nan 8.360 nan 0.000 0.506 133 L N -0.821 120.367 121.223 -0.058 0.000 2.607 133 L HA 0.189 4.528 4.340 -0.001 0.000 0.228 133 L C 1.301 178.151 176.870 -0.033 0.000 1.123 133 L CA 0.243 55.053 54.840 -0.051 0.000 0.890 133 L CB 0.389 42.411 42.059 -0.061 0.000 1.103 133 L HN 0.255 nan 8.230 nan 0.000 0.468 134 G N -0.018 108.766 108.800 -0.028 0.000 2.162 134 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.260 134 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.260 134 G C 0.151 175.042 174.900 -0.015 0.000 0.976 134 G CA -0.092 44.997 45.100 -0.019 0.000 0.655 134 G HN 0.297 nan 8.290 nan 0.000 0.533 135 E N 0.195 120.385 120.200 -0.017 0.000 2.343 135 E HA 0.250 4.599 4.350 -0.001 0.000 0.269 135 E C 0.185 176.779 176.600 -0.010 0.000 1.047 135 E CA -0.482 55.911 56.400 -0.011 0.000 0.874 135 E CB 0.808 30.503 29.700 -0.009 0.000 1.033 135 E HN 0.464 nan 8.360 nan 0.000 0.409 136 N N 3.229 121.926 118.700 -0.005 0.000 2.976 136 N HA 0.212 4.951 4.740 -0.001 0.000 0.255 136 N C -1.046 174.465 175.510 0.003 0.000 1.312 136 N CA -0.137 52.913 53.050 -0.001 0.000 0.897 136 N CB 0.214 38.702 38.487 0.001 0.000 1.184 136 N HN 0.201 nan 8.380 nan 0.000 0.497 137 L N 1.542 122.764 121.223 -0.001 0.000 2.322 137 L HA 0.445 4.785 4.340 -0.001 0.000 0.279 137 L C 1.048 177.928 176.870 0.017 0.000 1.036 137 L CA -0.867 53.974 54.840 0.002 0.000 0.807 137 L CB 1.692 43.742 42.059 -0.015 0.000 1.226 137 L HN 0.359 nan 8.230 nan 0.000 0.433 138 T N -2.941 111.632 114.554 0.032 0.000 2.828 138 T HA 0.096 4.445 4.350 -0.001 0.000 0.290 138 T C 0.660 175.419 174.700 0.098 0.000 1.019 138 T CA -0.656 61.478 62.100 0.057 0.000 1.031 138 T CB 1.266 70.164 68.868 0.050 0.000 1.001 138 T HN 0.515 nan 8.240 nan 0.000 0.531 139 D N 0.930 121.428 120.400 0.163 0.000 2.127 139 D HA -0.131 4.509 4.640 -0.001 0.000 0.190 139 D C 1.986 178.461 176.300 0.291 0.000 1.000 139 D CA 1.816 56.018 54.000 0.336 0.000 0.839 139 D CB -0.384 40.559 40.800 0.238 0.000 0.955 139 D HN 0.793 nan 8.370 nan 0.000 0.446 140 E N 0.472 120.765 120.200 0.156 0.000 2.200 140 E HA -0.244 4.105 4.350 -0.001 0.000 0.211 140 E C 2.002 178.664 176.600 0.103 0.000 1.048 140 E CA 1.631 58.096 56.400 0.109 0.000 0.851 140 E CB -0.216 29.524 29.700 0.066 0.000 0.747 140 E HN 0.514 nan 8.360 nan 0.000 0.462 141 E N -0.525 119.725 120.200 0.083 0.000 2.140 141 E HA 0.023 4.373 4.350 -0.001 0.000 0.191 141 E C 2.137 178.754 176.600 0.028 0.000 0.973 141 E CA 0.258 56.686 56.400 0.047 0.000 0.829 141 E CB -0.014 29.702 29.700 0.026 0.000 0.781 141 E HN 0.153 nan 8.360 nan 0.000 0.466 142 L N 1.021 122.243 121.223 -0.002 0.000 1.989 142 L HA -0.271 4.068 4.340 -0.001 0.000 0.211 142 L C 2.716 179.595 176.870 0.014 0.000 1.071 142 L CA 1.351 56.109 54.840 -0.137 0.000 0.749 142 L CB -0.451 41.294 42.059 -0.524 0.000 0.890 142 L HN 0.108 nan 8.230 nan 0.000 0.431 143 Q N 0.607 120.581 119.800 0.289 0.000 2.152 143 Q HA -0.188 4.151 4.340 -0.001 0.000 0.206 143 Q C 1.077 177.160 176.000 0.138 0.000 0.985 143 Q CA 1.466 57.449 55.803 0.299 0.000 0.863 143 Q CB -0.160 28.732 28.738 0.258 0.000 0.904 143 Q HN 0.624 nan 8.270 nan 0.000 0.422 147 D N 2.163 122.595 120.400 0.054 0.000 2.192 147 D HA -0.268 4.371 4.640 -0.001 0.000 0.189 147 D C 1.852 178.166 176.300 0.024 0.000 1.007 147 D CA 2.417 56.441 54.000 0.039 0.000 0.859 147 D CB -0.087 40.736 40.800 0.038 0.000 0.936 147 D HN 0.617 nan 8.370 nan 0.000 0.447 148 E N 0.011 120.221 120.200 0.018 0.000 2.058 148 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 148 E C 1.793 178.393 176.600 0.000 0.000 0.997 148 E CA 1.460 57.863 56.400 0.005 0.000 0.801 148 E CB -0.103 29.596 29.700 -0.001 0.000 0.746 148 E HN 0.248 nan 8.360 nan 0.000 0.450 149 A N 0.689 123.511 122.820 0.002 0.000 2.081 149 A HA -0.042 4.277 4.320 -0.001 0.000 0.214 149 A C 1.113 178.711 177.584 0.023 0.000 1.158 149 A CA 0.634 52.674 52.037 0.004 0.000 0.724 149 A CB -0.024 18.978 19.000 0.004 0.000 0.826 149 A HN 0.283 nan 8.150 nan 0.000 0.463 150 D N 0.413 120.830 120.400 0.028 0.000 2.600 150 D HA 0.076 4.716 4.640 -0.001 0.000 0.226 150 D C 1.277 177.591 176.300 0.024 0.000 1.119 150 D CA -0.081 53.939 54.000 0.034 0.000 1.051 150 D CB 0.065 40.889 40.800 0.040 0.000 1.106 150 D HN 0.147 nan 8.370 nan 0.000 0.491 151 R N 1.491 122.003 120.500 0.019 0.000 2.090 151 R HA -0.073 4.266 4.340 -0.001 0.000 0.228 151 R C 1.138 177.445 176.300 0.012 0.000 1.110 151 R CA 1.067 57.174 56.100 0.012 0.000 0.973 151 R CB -0.442 29.862 30.300 0.006 0.000 0.869 151 R HN 0.482 nan 8.270 nan 0.000 0.440 152 D N -0.598 119.811 120.400 0.015 0.000 2.371 152 D HA -0.013 4.626 4.640 -0.001 0.000 0.221 152 D C 1.082 177.391 176.300 0.015 0.000 0.986 152 D CA 0.905 54.913 54.000 0.013 0.000 0.899 152 D CB -0.225 40.583 40.800 0.013 0.000 0.902 152 D HN 0.286 nan 8.370 nan 0.000 0.530 153 G N 1.340 110.151 108.800 0.018 0.000 2.160 153 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.251 153 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.251 153 G C 0.577 175.488 174.900 0.019 0.000 1.008 153 G CA 0.579 45.690 45.100 0.018 0.000 0.724 153 G HN 0.578 nan 8.290 nan 0.000 0.514 154 D N -0.449 119.965 120.400 0.023 0.000 2.340 154 D HA 0.326 4.965 4.640 -0.001 0.000 0.220 154 D C 1.826 178.144 176.300 0.029 0.000 1.039 154 D CA 0.707 54.721 54.000 0.024 0.000 0.866 154 D CB -0.588 40.227 40.800 0.025 0.000 0.913 154 D HN 1.583 nan 8.370 nan 0.000 0.523 155 G N 0.320 109.142 108.800 0.035 0.000 2.157 155 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.248 155 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.248 155 G C -0.093 174.842 174.900 0.059 0.000 0.979 155 G CA 0.355 45.481 45.100 0.044 0.000 0.650 155 G HN 0.606 nan 8.290 nan 0.000 0.529 156 E N -1.217 119.018 120.200 0.058 0.000 2.423 156 E HA 0.710 5.060 4.350 -0.001 0.000 0.269 156 E C -0.667 175.976 176.600 0.072 0.000 0.948 156 E CA -0.861 55.578 56.400 0.066 0.000 0.802 156 E CB 2.582 32.322 29.700 0.065 0.000 1.339 156 E HN 0.871 nan 8.360 nan 0.000 0.445 157 V N 0.242 120.206 119.914 0.085 0.000 2.357 157 V HA 0.426 4.545 4.120 -0.001 0.000 0.284 157 V C -0.068 176.162 176.094 0.227 0.000 1.018 157 V CA -0.295 62.081 62.300 0.126 0.000 0.841 157 V CB 0.928 32.823 31.823 0.119 0.000 0.991 157 V HN 0.842 nan 8.190 nan 0.000 0.437 158 S N 3.979 119.780 115.700 0.168 0.000 2.617 158 S HA 0.286 4.755 4.470 -0.001 0.000 0.259 158 S C 0.870 175.473 174.600 0.006 0.000 1.301 158 S CA 0.311 58.574 58.200 0.104 0.000 0.984 158 S CB 0.688 63.897 63.200 0.015 0.000 0.954 158 S HN 0.841 nan 8.310 nan 0.000 0.572 159 E N 0.221 120.162 120.200 -0.430 0.000 2.077 159 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 159 E C 2.112 178.625 176.600 -0.145 0.000 0.989 159 E CA 1.096 57.134 56.400 -0.603 0.000 0.800 159 E CB -0.171 29.114 29.700 -0.692 0.000 0.746 159 E HN 0.549 nan 8.360 nan 0.000 0.452 160 Q N 0.691 120.435 119.800 -0.094 0.000 2.167 160 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 160 Q C 1.808 177.814 176.000 0.011 0.000 0.970 160 Q CA 1.155 56.939 55.803 -0.033 0.000 0.855 160 Q CB 0.021 28.738 28.738 -0.034 0.000 0.911 160 Q HN 0.457 nan 8.270 nan 0.000 0.438 161 E N -0.533 119.691 120.200 0.039 0.000 2.158 161 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 161 E C 1.631 178.284 176.600 0.088 0.000 0.982 161 E CA 0.317 56.749 56.400 0.053 0.000 0.823 161 E CB -0.151 29.586 29.700 0.062 0.000 0.766 161 E HN 0.176 nan 8.360 nan 0.000 0.468 162 F N 1.862 121.818 119.950 0.009 0.000 2.031 162 F HA -0.176 4.350 4.527 -0.002 0.000 0.295 162 F C 1.979 177.788 175.800 0.014 0.000 1.133 162 F CA 1.381 59.403 58.000 0.037 0.000 1.188 162 F CB -0.269 38.846 39.000 0.192 0.000 0.974 162 F HN -0.110 nan 8.300 nan 0.000 0.473 163 L N 0.002 121.320 121.223 0.159 0.000 2.021 163 L HA -0.331 4.008 4.340 -0.001 0.000 0.215 163 L C 2.765 179.602 176.870 -0.054 0.000 1.074 163 L CA 1.890 56.748 54.840 0.031 0.000 0.760 163 L CB -0.921 41.159 42.059 0.035 0.000 0.889 163 L HN 0.167 nan 8.230 nan 0.000 0.433 164 R N 0.231 120.710 120.500 -0.034 0.000 2.097 164 R HA -0.167 4.172 4.340 -0.001 0.000 0.236 164 R C 1.363 177.611 176.300 -0.087 0.000 1.135 164 R CA 1.315 57.386 56.100 -0.048 0.000 0.934 164 R CB -0.401 29.883 30.300 -0.027 0.000 0.846 164 R HN 0.151 nan 8.270 nan 0.000 0.431 168 K N 0.000 120.361 120.400 -0.065 0.000 2.780 168 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 168 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 168 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543