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 2dma_1_A DATA FIRST_RESID 81 DATA SEQUENCE EIISSVLEEV KRRLETXSED EYFESVKALL KEAIKELNEK KVRVXSNEKT DATA SEQUENCE LGLIASRIEE IKSELGDVSI ELGETVDTXG GVIVETEDGR IRIDNTFEAR DATA SEQUENCE XERFEGEIRS TIAKVLFG 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 81 E HA 0.000 nan 4.350 nan 0.000 0.291 81 E C 0.000 176.612 176.600 0.019 0.000 1.382 81 E CA 0.000 56.411 56.400 0.018 0.000 0.976 81 E CB 0.000 29.709 29.700 0.015 0.000 0.812 82 I N 1.755 122.338 120.570 0.021 0.000 2.315 82 I HA -0.074 4.096 4.170 0.000 0.000 0.248 82 I C 1.761 177.894 176.117 0.026 0.000 1.117 82 I CA 1.279 62.592 61.300 0.022 0.000 1.404 82 I CB -0.055 37.959 38.000 0.024 0.000 1.071 82 I HN 0.302 nan 8.210 nan 0.000 0.419 83 I N 0.316 120.905 120.570 0.033 0.000 2.208 83 I HA -0.337 3.833 4.170 0.000 0.000 0.245 83 I C 2.582 178.721 176.117 0.037 0.000 1.097 83 I CA 1.715 63.040 61.300 0.041 0.000 1.363 83 I CB -0.615 37.412 38.000 0.046 0.000 1.051 83 I HN 0.376 nan 8.210 nan 0.000 0.413 84 S N 0.687 116.405 115.700 0.031 0.000 2.368 84 S HA -0.191 4.279 4.470 0.000 0.000 0.225 84 S C 2.123 176.736 174.600 0.022 0.000 1.030 84 S CA 1.389 59.606 58.200 0.028 0.000 0.999 84 S CB -0.915 62.300 63.200 0.024 0.000 0.844 84 S HN 0.571 nan 8.310 nan 0.000 0.459 85 S N 1.820 117.530 115.700 0.017 0.000 2.383 85 S HA -0.022 4.448 4.470 0.000 0.000 0.227 85 S C 1.856 176.459 174.600 0.006 0.000 1.026 85 S CA 1.002 59.209 58.200 0.010 0.000 0.981 85 S CB -1.006 62.199 63.200 0.008 0.000 0.818 85 S HN 0.381 nan 8.310 nan 0.000 0.472 86 V N 1.925 121.844 119.914 0.009 0.000 2.548 86 V HA 0.014 4.135 4.120 0.000 0.000 0.249 86 V C 2.398 178.489 176.094 -0.005 0.000 1.055 86 V CA 1.230 63.530 62.300 -0.000 0.000 1.065 86 V CB -0.832 30.994 31.823 0.005 0.000 0.681 86 V HN 0.450 nan 8.190 nan 0.000 0.462 87 L N -0.309 120.921 121.223 0.012 0.000 2.275 87 L HA -0.135 4.205 4.340 0.000 0.000 0.215 87 L C 2.459 179.334 176.870 0.009 0.000 1.119 87 L CA 1.241 56.091 54.840 0.017 0.000 0.790 87 L CB -0.374 41.713 42.059 0.046 0.000 0.919 87 L HN 0.411 nan 8.230 nan 0.000 0.443 88 E N -0.380 119.823 120.200 0.006 0.000 2.152 88 E HA -0.239 4.111 4.350 0.000 0.000 0.192 88 E C 1.904 178.499 176.600 -0.010 0.000 0.983 88 E CA 0.732 57.133 56.400 0.002 0.000 0.818 88 E CB 0.192 29.893 29.700 0.003 0.000 0.758 88 E HN 0.283 nan 8.360 nan 0.000 0.467 89 E N 0.516 120.705 120.200 -0.019 0.000 2.072 89 E HA -0.113 4.237 4.350 0.000 0.000 0.190 89 E C 1.914 178.486 176.600 -0.047 0.000 0.982 89 E CA 0.738 57.120 56.400 -0.030 0.000 0.803 89 E CB -0.094 29.586 29.700 -0.034 0.000 0.755 89 E HN 0.010 nan 8.360 nan 0.000 0.453 90 V N 1.131 121.008 119.914 -0.061 0.000 2.295 90 V HA -0.246 3.874 4.120 0.000 0.000 0.246 90 V C 2.518 178.572 176.094 -0.067 0.000 1.049 90 V CA 2.199 64.435 62.300 -0.106 0.000 1.024 90 V CB -0.527 31.211 31.823 -0.142 0.000 0.648 90 V HN 0.303 nan 8.190 nan 0.000 0.447 91 K N -0.249 120.136 120.400 -0.024 0.000 2.148 91 K HA -0.154 4.166 4.320 0.000 0.000 0.204 91 K C 2.378 178.971 176.600 -0.012 0.000 1.050 91 K CA 1.169 57.455 56.287 -0.001 0.000 0.942 91 K CB -0.066 32.443 32.500 0.014 0.000 0.724 91 K HN 0.366 nan 8.250 nan 0.000 0.446 92 R N 0.030 120.519 120.500 -0.018 0.000 2.081 92 R HA -0.123 4.217 4.340 0.000 0.000 0.235 92 R C 2.488 178.775 176.300 -0.021 0.000 1.131 92 R CA 1.545 57.634 56.100 -0.017 0.000 0.960 92 R CB -0.232 30.057 30.300 -0.018 0.000 0.856 92 R HN 0.166 nan 8.270 nan 0.000 0.436 93 R N 0.976 121.456 120.500 -0.032 0.000 2.115 93 R HA -0.059 4.281 4.340 0.000 0.000 0.230 93 R C 2.036 178.324 176.300 -0.019 0.000 1.111 93 R CA 1.011 57.092 56.100 -0.032 0.000 0.976 93 R CB -0.103 30.165 30.300 -0.054 0.000 0.870 93 R HN 0.184 nan 8.270 nan 0.000 0.445 94 L N 0.298 121.508 121.223 -0.020 0.000 2.291 94 L HA -0.063 4.277 4.340 0.000 0.000 0.214 94 L C 2.075 178.934 176.870 -0.018 0.000 1.120 94 L CA 0.943 55.779 54.840 -0.007 0.000 0.799 94 L CB -0.277 41.785 42.059 0.004 0.000 0.925 94 L HN 0.282 nan 8.230 nan 0.000 0.446 95 E N -0.165 120.026 120.200 -0.015 0.000 2.153 95 E HA -0.135 4.215 4.350 0.000 0.000 0.194 95 E C 0.932 177.525 176.600 -0.011 0.000 0.988 95 E CA 1.425 57.816 56.400 -0.015 0.000 0.811 95 E CB 0.127 29.820 29.700 -0.011 0.000 0.746 95 E HN 0.556 nan 8.360 nan 0.000 0.466 99 E N 0.459 120.727 120.200 0.112 0.000 2.077 99 E HA -0.202 4.148 4.350 0.000 0.000 0.193 99 E C 0.711 177.435 176.600 0.205 0.000 0.989 99 E CA 1.862 58.358 56.400 0.160 0.000 0.800 99 E CB -0.194 29.554 29.700 0.081 0.000 0.746 99 E HN 0.647 nan 8.360 nan 0.000 0.452 100 D N 0.377 120.863 120.400 0.143 0.000 2.117 100 D HA -0.177 4.463 4.640 0.000 0.000 0.197 100 D C 1.758 178.167 176.300 0.181 0.000 0.987 100 D CA 0.916 55.011 54.000 0.159 0.000 0.829 100 D CB -0.211 40.649 40.800 0.101 0.000 0.961 100 D HN 0.310 nan 8.370 nan 0.000 0.460 101 E N -0.769 119.523 120.200 0.153 0.000 2.072 101 E HA -0.190 4.160 4.350 0.000 0.000 0.191 101 E C 1.989 178.691 176.600 0.170 0.000 0.985 101 E CA 0.442 56.920 56.400 0.130 0.000 0.801 101 E CB -0.070 29.693 29.700 0.105 0.000 0.750 101 E HN 0.258 nan 8.360 nan 0.000 0.452 102 Y N 0.053 120.428 120.300 0.126 0.000 2.224 102 Y HA -0.241 4.308 4.550 -0.000 0.000 0.289 102 Y C 1.841 177.860 175.900 0.199 0.000 1.146 102 Y CA 1.424 59.619 58.100 0.158 0.000 1.182 102 Y CB -0.415 38.140 38.460 0.158 0.000 0.983 102 Y HN 0.107 nan 8.280 nan 0.000 0.524 103 F N 1.111 121.032 119.950 -0.049 0.000 2.269 103 F HA -0.118 4.409 4.527 0.000 0.000 0.301 103 F C 2.088 177.813 175.800 -0.126 0.000 1.082 103 F CA 1.505 59.433 58.000 -0.121 0.000 1.360 103 F CB -0.248 38.744 39.000 -0.013 0.000 1.041 103 F HN 0.041 nan 8.300 nan 0.000 0.512 104 E N -0.630 119.509 120.200 -0.102 0.000 2.150 104 E HA -0.177 4.173 4.350 0.000 0.000 0.193 104 E C 2.474 178.952 176.600 -0.204 0.000 0.985 104 E CA 1.141 57.446 56.400 -0.158 0.000 0.814 104 E CB -0.703 28.971 29.700 -0.043 0.000 0.752 104 E HN 0.369 nan 8.360 nan 0.000 0.466 105 S N 0.201 115.787 115.700 -0.191 0.000 2.355 105 S HA -0.100 4.370 4.470 0.000 0.000 0.222 105 S C 2.178 176.629 174.600 -0.248 0.000 1.031 105 S CA 1.126 59.239 58.200 -0.145 0.000 0.993 105 S CB -0.141 63.036 63.200 -0.037 0.000 0.859 105 S HN 0.051 nan 8.310 nan 0.000 0.453 106 V N 1.972 121.612 119.914 -0.456 0.000 2.287 106 V HA -0.205 3.915 4.120 0.000 0.000 0.248 106 V C 2.515 178.380 176.094 -0.382 0.000 1.053 106 V CA 2.279 64.324 62.300 -0.425 0.000 1.027 106 V CB -0.726 30.848 31.823 -0.416 0.000 0.646 106 V HN 0.478 nan 8.190 nan 0.000 0.447 107 K N 0.244 120.315 120.400 -0.549 0.000 2.057 107 K HA -0.113 4.207 4.320 0.000 0.000 0.207 107 K C 2.298 178.759 176.600 -0.232 0.000 1.049 107 K CA 1.529 57.556 56.287 -0.435 0.000 0.931 107 K CB -0.507 31.680 32.500 -0.522 0.000 0.714 107 K HN 0.478 nan 8.250 nan 0.000 0.440 108 A N 1.208 123.914 122.820 -0.190 0.000 1.902 108 A HA -0.118 4.202 4.320 0.000 0.000 0.217 108 A C 2.094 179.638 177.584 -0.067 0.000 1.181 108 A CA 1.277 53.252 52.037 -0.102 0.000 0.623 108 A CB -0.609 18.348 19.000 -0.071 0.000 0.818 108 A HN 0.155 nan 8.150 nan 0.000 0.443 109 L N -0.955 120.225 121.223 -0.071 0.000 2.156 109 L HA -0.073 4.267 4.340 0.000 0.000 0.208 109 L C 2.543 179.381 176.870 -0.054 0.000 1.095 109 L CA 0.612 55.431 54.840 -0.036 0.000 0.770 109 L CB -0.555 41.488 42.059 -0.026 0.000 0.914 109 L HN 0.356 nan 8.230 nan 0.000 0.439 110 L N 0.218 121.388 121.223 -0.088 0.000 2.027 110 L HA -0.236 4.104 4.340 0.000 0.000 0.206 110 L C 2.796 179.634 176.870 -0.054 0.000 1.074 110 L CA 1.456 56.252 54.840 -0.073 0.000 0.745 110 L CB -0.357 41.646 42.059 -0.093 0.000 0.898 110 L HN 0.251 nan 8.230 nan 0.000 0.433 111 K N 0.252 120.613 120.400 -0.064 0.000 2.032 111 K HA -0.284 4.036 4.320 0.000 0.000 0.209 111 K C 2.034 178.617 176.600 -0.029 0.000 1.048 111 K CA 1.965 58.224 56.287 -0.046 0.000 0.927 111 K CB -0.093 32.375 32.500 -0.053 0.000 0.712 111 K HN 0.275 nan 8.250 nan 0.000 0.441 112 E N -0.148 120.038 120.200 -0.024 0.000 2.058 112 E HA -0.223 4.127 4.350 0.000 0.000 0.194 112 E C 1.773 178.367 176.600 -0.009 0.000 0.997 112 E CA 1.259 57.653 56.400 -0.009 0.000 0.801 112 E CB -0.179 29.525 29.700 0.005 0.000 0.746 112 E HN 0.446 nan 8.360 nan 0.000 0.450 113 A N 0.864 123.676 122.820 -0.014 0.000 1.930 113 A HA -0.114 4.206 4.320 0.000 0.000 0.217 113 A C 2.165 179.741 177.584 -0.014 0.000 1.175 113 A CA 1.178 53.207 52.037 -0.013 0.000 0.627 113 A CB -0.515 18.475 19.000 -0.017 0.000 0.815 113 A HN 0.344 nan 8.150 nan 0.000 0.443 114 I N -0.685 119.875 120.570 -0.017 0.000 2.315 114 I HA -0.239 3.931 4.170 0.000 0.000 0.248 114 I C 2.458 178.568 176.117 -0.012 0.000 1.117 114 I CA 1.329 62.621 61.300 -0.014 0.000 1.404 114 I CB -0.244 37.746 38.000 -0.017 0.000 1.071 114 I HN 0.284 nan 8.210 nan 0.000 0.419 115 K N 0.517 120.910 120.400 -0.012 0.000 2.057 115 K HA -0.250 4.070 4.320 0.000 0.000 0.207 115 K C 2.064 178.659 176.600 -0.008 0.000 1.049 115 K CA 1.651 57.932 56.287 -0.009 0.000 0.931 115 K CB -0.106 32.389 32.500 -0.009 0.000 0.714 115 K HN 0.163 nan 8.250 nan 0.000 0.440 116 E N 1.145 121.340 120.200 -0.008 0.000 2.077 116 E HA -0.144 4.206 4.350 0.000 0.000 0.193 116 E C 1.798 178.393 176.600 -0.008 0.000 0.989 116 E CA 1.082 57.477 56.400 -0.008 0.000 0.800 116 E CB -0.060 29.634 29.700 -0.009 0.000 0.746 116 E HN 0.189 nan 8.360 nan 0.000 0.452 117 L N 0.041 121.259 121.223 -0.009 0.000 2.156 117 L HA -0.048 4.292 4.340 0.000 0.000 0.208 117 L C 0.881 177.747 176.870 -0.007 0.000 1.095 117 L CA 0.693 55.528 54.840 -0.008 0.000 0.770 117 L CB -0.524 41.530 42.059 -0.008 0.000 0.914 117 L HN 0.290 nan 8.230 nan 0.000 0.439 118 N N 0.974 119.670 118.700 -0.007 0.000 2.727 118 N HA -0.194 4.546 4.740 0.000 0.000 0.251 118 N C -0.682 174.825 175.510 -0.005 0.000 1.040 118 N CA 0.533 53.579 53.050 -0.006 0.000 0.712 118 N CB -0.518 37.966 38.487 -0.005 0.000 0.912 118 N HN 0.366 nan 8.380 nan 0.000 0.545 119 E N -0.290 119.907 120.200 -0.005 0.000 2.367 119 E HA 0.284 4.634 4.350 0.000 0.000 0.273 119 E C 0.275 176.872 176.600 -0.003 0.000 0.903 119 E CA -0.815 55.583 56.400 -0.004 0.000 0.764 119 E CB 1.213 30.910 29.700 -0.004 0.000 1.252 119 E HN 0.081 nan 8.360 nan 0.000 0.446 120 K N 0.646 121.045 120.400 -0.002 0.000 2.262 120 K HA 0.119 4.439 4.320 0.000 0.000 0.200 120 K C 0.132 176.732 176.600 -0.000 0.000 1.049 120 K CA 0.741 57.027 56.287 -0.001 0.000 0.979 120 K CB 0.299 32.799 32.500 -0.000 0.000 0.773 120 K HN 0.258 nan 8.250 nan 0.000 0.474 121 K N 1.717 122.117 120.400 -0.001 0.000 2.339 121 K HA 0.293 4.613 4.320 0.000 0.000 0.264 121 K C -0.376 176.224 176.600 -0.001 0.000 0.986 121 K CA -0.480 55.807 56.287 0.000 0.000 0.866 121 K CB 2.007 34.507 32.500 0.001 0.000 1.103 121 K HN -0.165 nan 8.250 nan 0.000 0.441 122 V N -0.184 119.730 119.914 -0.000 0.000 3.102 122 V HA 0.617 4.737 4.120 0.000 0.000 0.312 122 V C -0.900 175.194 176.094 -0.000 0.000 1.135 122 V CA -1.297 61.002 62.300 -0.002 0.000 1.022 122 V CB 2.048 33.868 31.823 -0.004 0.000 1.056 122 V HN 0.804 nan 8.190 nan 0.000 0.436 123 R N 1.230 121.729 120.500 -0.001 0.000 2.562 123 R HA 0.857 5.197 4.340 0.000 0.000 0.298 123 R C -1.489 174.810 176.300 -0.002 0.000 0.961 123 R CA -0.377 55.723 56.100 0.000 0.000 0.881 123 R CB 2.066 32.366 30.300 -0.000 0.000 1.159 123 R HN 0.790 nan 8.270 nan 0.000 0.450 127 N N 1.279 119.981 118.700 0.003 0.000 2.354 127 N HA 0.264 5.004 4.740 0.000 0.000 0.246 127 N C 0.808 176.328 175.510 0.017 0.000 1.285 127 N CA 0.113 53.166 53.050 0.006 0.000 0.925 127 N CB 0.039 38.525 38.487 -0.001 0.000 1.174 127 N HN 0.763 nan 8.380 nan 0.000 0.478 128 E N -0.161 120.045 120.200 0.011 0.000 2.070 128 E HA -0.358 3.992 4.350 0.000 0.000 0.197 128 E C 1.337 177.950 176.600 0.023 0.000 1.004 128 E CA 1.622 58.030 56.400 0.014 0.000 0.805 128 E CB -0.036 29.667 29.700 0.006 0.000 0.744 128 E HN 0.625 nan 8.360 nan 0.000 0.451 129 K N -0.046 120.365 120.400 0.018 0.000 2.032 129 K HA -0.138 4.182 4.320 0.000 0.000 0.209 129 K C 2.004 178.654 176.600 0.084 0.000 1.048 129 K CA 2.310 58.613 56.287 0.026 0.000 0.927 129 K CB -0.588 31.903 32.500 -0.015 0.000 0.712 129 K HN 0.078 nan 8.250 nan 0.000 0.441 130 T N 1.234 115.860 114.554 0.121 0.000 2.737 130 T HA -0.069 4.281 4.350 0.000 0.000 0.265 130 T C 1.712 176.493 174.700 0.135 0.000 1.038 130 T CA 1.530 63.755 62.100 0.209 0.000 1.144 130 T CB -0.224 68.765 68.868 0.202 0.000 0.866 130 T HN 0.131 nan 8.240 nan 0.000 0.434 131 L N 0.735 122.006 121.223 0.080 0.000 2.131 131 L HA -0.027 4.313 4.340 0.000 0.000 0.210 131 L C 2.967 179.870 176.870 0.054 0.000 1.092 131 L CA 1.249 56.124 54.840 0.058 0.000 0.759 131 L CB -0.944 41.136 42.059 0.035 0.000 0.903 131 L HN 0.369 nan 8.230 nan 0.000 0.435 132 G N -0.147 108.683 108.800 0.049 0.000 2.408 132 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 132 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 132 G C 1.665 176.580 174.900 0.024 0.000 1.150 132 G CA 0.331 45.448 45.100 0.030 0.000 0.776 132 G HN 0.194 nan 8.290 nan 0.000 0.542 133 L N 0.041 121.297 121.223 0.056 0.000 2.005 133 L HA 0.020 4.360 4.340 0.000 0.000 0.207 133 L C 2.884 179.769 176.870 0.026 0.000 1.072 133 L CA 0.825 55.675 54.840 0.018 0.000 0.744 133 L CB -0.244 41.903 42.059 0.146 0.000 0.895 133 L HN 0.202 nan 8.230 nan 0.000 0.433 134 I N -0.375 120.282 120.570 0.145 0.000 2.194 134 I HA -0.347 3.823 4.170 0.000 0.000 0.246 134 I C 2.719 178.886 176.117 0.084 0.000 1.093 134 I CA 1.325 62.728 61.300 0.172 0.000 1.355 134 I CB -0.510 37.566 38.000 0.128 0.000 1.046 134 I HN 0.263 nan 8.210 nan 0.000 0.413 135 A N 0.031 122.877 122.820 0.044 0.000 1.898 135 A HA -0.175 4.145 4.320 0.000 0.000 0.216 135 A C 2.481 180.064 177.584 -0.002 0.000 1.181 135 A CA 2.118 54.167 52.037 0.021 0.000 0.620 135 A CB -0.676 18.333 19.000 0.014 0.000 0.819 135 A HN 0.394 nan 8.150 nan 0.000 0.442 136 S N -0.454 115.228 115.700 -0.029 0.000 2.402 136 S HA -0.052 4.418 4.470 0.000 0.000 0.229 136 S C 1.462 176.007 174.600 -0.092 0.000 1.021 136 S CA 0.975 59.137 58.200 -0.064 0.000 0.974 136 S CB -0.124 63.021 63.200 -0.092 0.000 0.800 136 S HN 0.586 nan 8.310 nan 0.000 0.484 137 R N 0.200 120.627 120.500 -0.122 0.000 2.696 137 R HA 0.326 4.666 4.340 0.000 0.000 0.355 137 R C 0.836 177.172 176.300 0.059 0.000 1.138 137 R CA -0.189 55.841 56.100 -0.116 0.000 1.059 137 R CB -0.092 29.931 30.300 -0.461 0.000 1.380 137 R HN 0.216 nan 8.270 nan 0.000 0.578 138 I N 1.741 122.342 120.570 0.052 0.000 2.335 138 I HA -0.269 3.901 4.170 0.000 0.000 0.251 138 I C 1.889 178.046 176.117 0.067 0.000 1.129 138 I CA 1.800 63.143 61.300 0.073 0.000 1.402 138 I CB 0.178 38.204 38.000 0.043 0.000 1.069 138 I HN 0.125 nan 8.210 nan 0.000 0.424 139 E N 0.277 120.505 120.200 0.047 0.000 2.051 139 E HA -0.293 4.057 4.350 0.000 0.000 0.192 139 E C 2.120 178.758 176.600 0.062 0.000 0.991 139 E CA 1.536 57.961 56.400 0.041 0.000 0.799 139 E CB -0.492 29.223 29.700 0.025 0.000 0.748 139 E HN 0.672 nan 8.360 nan 0.000 0.449 140 E N 0.517 120.771 120.200 0.090 0.000 2.118 140 E HA -0.164 4.186 4.350 0.000 0.000 0.195 140 E C 2.232 178.917 176.600 0.142 0.000 0.992 140 E CA 0.798 57.279 56.400 0.134 0.000 0.804 140 E CB -0.074 29.756 29.700 0.216 0.000 0.741 140 E HN 0.196 nan 8.360 nan 0.000 0.458 141 I N 0.677 121.349 120.570 0.169 0.000 2.179 141 I HA -0.275 3.895 4.170 0.000 0.000 0.242 141 I C 2.390 178.534 176.117 0.045 0.000 1.088 141 I CA 1.210 62.569 61.300 0.098 0.000 1.357 141 I CB -0.198 37.871 38.000 0.115 0.000 1.051 141 I HN 0.055 nan 8.210 nan 0.000 0.409 142 K N 0.349 120.777 120.400 0.047 0.000 2.148 142 K HA -0.087 4.233 4.320 0.000 0.000 0.204 142 K C 2.286 178.899 176.600 0.022 0.000 1.050 142 K CA 1.375 57.678 56.287 0.027 0.000 0.942 142 K CB -0.106 32.410 32.500 0.027 0.000 0.724 142 K HN 0.183 nan 8.250 nan 0.000 0.446 143 S N 1.336 117.054 115.700 0.029 0.000 2.368 143 S HA -0.124 4.346 4.470 0.000 0.000 0.224 143 S C 1.656 176.265 174.600 0.015 0.000 1.029 143 S CA 1.240 59.454 58.200 0.023 0.000 0.988 143 S CB -0.072 63.146 63.200 0.031 0.000 0.838 143 S HN 0.339 nan 8.310 nan 0.000 0.462 144 E N -0.141 120.068 120.200 0.015 0.000 2.371 144 E HA 0.113 4.464 4.350 0.000 0.000 0.194 144 E C 1.182 177.775 176.600 -0.012 0.000 1.012 144 E CA 0.310 56.710 56.400 -0.001 0.000 0.860 144 E CB 0.116 29.810 29.700 -0.010 0.000 0.811 144 E HN 0.224 nan 8.360 nan 0.000 0.502 145 L N -0.969 120.248 121.223 -0.009 0.000 2.638 145 L HA 0.249 4.589 4.340 0.000 0.000 0.232 145 L C 0.862 177.727 176.870 -0.008 0.000 1.099 145 L CA 0.747 55.578 54.840 -0.015 0.000 0.883 145 L CB 0.894 42.942 42.059 -0.019 0.000 1.136 145 L HN 0.166 nan 8.230 nan 0.000 0.492 146 G N -0.196 108.603 108.800 -0.001 0.000 2.482 146 G HA2 -0.274 3.686 3.960 0.000 0.000 0.214 146 G HA3 -0.274 3.686 3.960 0.000 0.000 0.214 146 G C -0.696 174.206 174.900 0.003 0.000 1.271 146 G CA -0.128 44.972 45.100 0.000 0.000 0.944 146 G HN 0.148 nan 8.290 nan 0.000 0.568 147 D N 0.657 121.058 120.400 0.002 0.000 2.494 147 D HA 0.477 5.117 4.640 0.000 0.000 0.217 147 D C 0.527 176.828 176.300 0.002 0.000 1.153 147 D CA 0.489 54.491 54.000 0.003 0.000 0.954 147 D CB 0.264 41.066 40.800 0.003 0.000 1.034 147 D HN 1.279 nan 8.370 nan 0.000 0.518 148 V N 0.031 119.947 119.914 0.003 0.000 2.962 148 V HA 0.763 4.883 4.120 0.000 0.000 0.313 148 V C -0.301 175.796 176.094 0.005 0.000 1.099 148 V CA -0.902 61.399 62.300 0.002 0.000 0.971 148 V CB 2.070 33.893 31.823 -0.001 0.000 1.028 148 V HN 0.227 nan 8.190 nan 0.000 0.430 149 S N 3.635 119.338 115.700 0.005 0.000 2.478 149 S HA 0.759 5.229 4.470 0.000 0.000 0.312 149 S C -0.493 174.111 174.600 0.007 0.000 1.094 149 S CA -0.388 57.816 58.200 0.007 0.000 1.081 149 S CB 0.982 64.185 63.200 0.005 0.000 1.007 149 S HN 0.686 nan 8.310 nan 0.000 0.475 150 I N 2.557 123.134 120.570 0.011 0.000 2.404 150 I HA 0.419 4.589 4.170 0.000 0.000 0.293 150 I C 0.008 176.132 176.117 0.012 0.000 0.992 150 I CA -0.433 60.874 61.300 0.011 0.000 1.149 150 I CB 1.777 39.787 38.000 0.017 0.000 1.315 150 I HN 0.571 nan 8.210 nan 0.000 0.446 151 E N 7.007 127.212 120.200 0.009 0.000 2.210 151 E HA 0.460 4.810 4.350 0.000 0.000 0.266 151 E C -1.295 175.310 176.600 0.009 0.000 0.883 151 E CA -0.721 55.684 56.400 0.009 0.000 0.761 151 E CB 1.606 31.309 29.700 0.006 0.000 1.156 151 E HN 0.509 nan 8.360 nan 0.000 0.412 152 L N 3.461 124.690 121.223 0.011 0.000 2.456 152 L HA 0.354 4.694 4.340 0.000 0.000 0.272 152 L C 0.898 177.773 176.870 0.008 0.000 1.189 152 L CA 0.001 54.848 54.840 0.012 0.000 0.846 152 L CB 0.612 42.680 42.059 0.014 0.000 1.111 152 L HN 0.686 nan 8.230 nan 0.000 0.475 153 G N 1.615 110.419 108.800 0.006 0.000 2.971 153 G HA2 0.407 4.367 3.960 0.000 0.000 0.235 153 G HA3 0.407 4.367 3.960 0.000 0.000 0.235 153 G C -0.769 174.133 174.900 0.004 0.000 1.351 153 G CA -0.549 44.553 45.100 0.004 0.000 1.039 153 G HN 0.704 nan 8.290 nan 0.000 0.563 154 E N -0.866 119.336 120.200 0.003 0.000 2.404 154 E HA 0.339 4.689 4.350 0.000 0.000 0.261 154 E C 0.060 176.661 176.600 0.003 0.000 1.074 154 E CA -0.258 56.143 56.400 0.003 0.000 0.917 154 E CB 0.442 30.143 29.700 0.002 0.000 0.965 154 E HN 0.427 nan 8.360 nan 0.000 0.433 155 T N -0.339 114.217 114.554 0.003 0.000 2.907 155 T HA 0.408 4.758 4.350 0.000 0.000 0.298 155 T C 0.363 175.063 174.700 0.001 0.000 1.017 155 T CA -0.587 61.515 62.100 0.003 0.000 1.118 155 T CB 1.023 69.893 68.868 0.004 0.000 0.948 155 T HN 0.622 nan 8.240 nan 0.000 0.531 156 V N -0.422 119.492 119.914 -0.001 0.000 2.914 156 V HA 0.629 4.749 4.120 0.000 0.000 0.314 156 V C -0.620 175.473 176.094 -0.001 0.000 1.084 156 V CA -1.324 60.975 62.300 -0.001 0.000 0.963 156 V CB 1.816 33.636 31.823 -0.004 0.000 1.025 156 V HN 0.917 nan 8.190 nan 0.000 0.432 157 D N 2.127 122.528 120.400 0.002 0.000 2.344 157 D HA 0.542 5.182 4.640 0.000 0.000 0.253 157 D C -0.087 176.216 176.300 0.006 0.000 1.255 157 D CA 0.835 54.838 54.000 0.005 0.000 0.894 157 D CB 0.568 41.372 40.800 0.007 0.000 1.067 157 D HN 1.089 nan 8.370 nan 0.000 0.492 161 G N -2.287 105.927 108.800 -0.976 0.000 2.627 161 G HA2 0.498 4.458 3.960 0.000 0.000 0.214 161 G HA3 0.498 4.458 3.960 0.000 0.000 0.214 161 G C -0.162 174.565 174.900 -0.288 0.000 1.331 161 G CA 0.447 45.120 45.100 -0.712 0.000 0.891 161 G HN 2.371 nan 8.290 nan 0.000 0.539 162 V N -2.998 116.808 119.914 -0.180 0.000 3.087 162 V HA 0.846 4.966 4.120 0.000 0.000 0.306 162 V C -0.043 176.013 176.094 -0.062 0.000 1.187 162 V CA -1.244 60.998 62.300 -0.097 0.000 0.999 162 V CB 1.992 33.770 31.823 -0.075 0.000 1.049 162 V HN 1.182 nan 8.190 nan 0.000 0.431 163 I N 2.477 123.022 120.570 -0.041 0.000 2.378 163 I HA 0.666 4.836 4.170 0.000 0.000 0.291 163 I C -0.845 175.259 176.117 -0.021 0.000 0.992 163 I CA -0.907 60.377 61.300 -0.026 0.000 1.154 163 I CB 1.984 39.972 38.000 -0.020 0.000 1.315 163 I HN 0.484 nan 8.210 nan 0.000 0.448 164 V N 6.179 126.082 119.914 -0.018 0.000 2.540 164 V HA 0.478 4.598 4.120 0.000 0.000 0.302 164 V C -0.303 175.784 176.094 -0.011 0.000 1.035 164 V CA -0.561 61.730 62.300 -0.014 0.000 0.873 164 V CB 1.834 33.647 31.823 -0.017 0.000 0.992 164 V HN 0.870 nan 8.190 nan 0.000 0.428 165 E N 1.825 122.020 120.200 -0.008 0.000 2.393 165 E HA 0.616 4.966 4.350 0.000 0.000 0.273 165 E C -0.570 176.027 176.600 -0.005 0.000 0.918 165 E CA -0.886 55.510 56.400 -0.007 0.000 0.773 165 E CB 2.044 31.741 29.700 -0.006 0.000 1.275 165 E HN 0.605 nan 8.360 nan 0.000 0.451 166 T N -1.457 113.094 114.554 -0.005 0.000 2.903 166 T HA -0.023 4.327 4.350 0.000 0.000 0.314 166 T C 1.053 175.752 174.700 -0.003 0.000 1.078 166 T CA 0.145 62.243 62.100 -0.004 0.000 1.114 166 T CB 1.206 70.072 68.868 -0.004 0.000 0.987 166 T HN 0.805 nan 8.240 nan 0.000 0.548 167 E N 0.921 121.119 120.200 -0.002 0.000 2.171 167 E HA -0.265 4.086 4.350 0.000 0.000 0.197 167 E C 1.292 177.891 176.600 -0.001 0.000 0.997 167 E CA 1.755 58.154 56.400 -0.001 0.000 0.810 167 E CB -0.184 29.516 29.700 -0.000 0.000 0.738 167 E HN 0.878 nan 8.360 nan 0.000 0.467 168 D N -1.290 119.109 120.400 -0.001 0.000 2.349 168 D HA 0.036 4.676 4.640 0.000 0.000 0.224 168 D C 1.321 177.620 176.300 -0.002 0.000 1.029 168 D CA 0.788 54.788 54.000 -0.001 0.000 0.879 168 D CB 0.009 40.808 40.800 -0.001 0.000 0.906 168 D HN 0.323 nan 8.370 nan 0.000 0.528 169 G N 1.063 109.861 108.800 -0.002 0.000 2.168 169 G HA2 -0.457 3.503 3.960 0.000 0.000 0.263 169 G HA3 -0.457 3.503 3.960 0.000 0.000 0.263 169 G C 1.120 176.018 174.900 -0.003 0.000 0.977 169 G CA 0.509 45.607 45.100 -0.003 0.000 0.659 169 G HN 0.518 nan 8.290 nan 0.000 0.533 170 R N -0.184 120.314 120.500 -0.003 0.000 2.075 170 R HA 0.185 4.525 4.340 0.000 0.000 0.232 170 R C 0.923 177.221 176.300 -0.004 0.000 1.126 170 R CA 1.324 57.422 56.100 -0.003 0.000 0.963 170 R CB -0.100 30.198 30.300 -0.003 0.000 0.858 170 R HN 0.511 nan 8.270 nan 0.000 0.435 171 I N 0.795 121.362 120.570 -0.005 0.000 2.465 171 I HA 0.344 4.515 4.170 0.000 0.000 0.291 171 I C -0.489 175.624 176.117 -0.006 0.000 1.014 171 I CA -0.899 60.398 61.300 -0.006 0.000 1.093 171 I CB 2.039 40.036 38.000 -0.006 0.000 1.267 171 I HN 0.050 nan 8.210 nan 0.000 0.431 172 R N 6.752 127.248 120.500 -0.007 0.000 2.628 172 R HA 0.697 5.037 4.340 0.000 0.000 0.288 172 R C -1.812 174.482 176.300 -0.009 0.000 0.980 172 R CA -0.557 55.538 56.100 -0.008 0.000 0.891 172 R CB 1.896 32.192 30.300 -0.007 0.000 1.188 172 R HN 0.649 nan 8.270 nan 0.000 0.450 173 I N 3.068 123.632 120.570 -0.010 0.000 2.406 173 I HA 0.185 4.355 4.170 0.000 0.000 0.290 173 I C -0.717 175.394 176.117 -0.011 0.000 0.999 173 I CA -0.789 60.504 61.300 -0.011 0.000 1.124 173 I CB 1.939 39.932 38.000 -0.011 0.000 1.289 173 I HN 0.551 nan 8.210 nan 0.000 0.441 174 D N 6.050 126.445 120.400 -0.009 0.000 2.428 174 D HA 0.147 4.787 4.640 0.000 0.000 0.221 174 D C -0.142 176.159 176.300 0.001 0.000 1.123 174 D CA -0.018 53.978 54.000 -0.006 0.000 0.869 174 D CB 0.551 41.350 40.800 -0.002 0.000 1.032 174 D HN 0.310 nan 8.370 nan 0.000 0.506 175 N N 2.172 120.868 118.700 -0.006 0.000 2.458 175 N HA 0.064 4.804 4.740 0.000 0.000 0.274 175 N C -0.558 174.940 175.510 -0.020 0.000 1.242 175 N CA -0.189 52.866 53.050 0.008 0.000 0.904 175 N CB 0.665 39.153 38.487 0.002 0.000 1.206 175 N HN 0.386 nan 8.380 nan 0.000 0.510 176 T N -2.506 112.033 114.554 -0.025 0.000 2.904 176 T HA 0.198 4.548 4.350 0.000 0.000 0.290 176 T C 1.440 176.174 174.700 0.058 0.000 1.018 176 T CA -0.436 61.613 62.100 -0.086 0.000 1.075 176 T CB 0.561 69.403 68.868 -0.044 0.000 0.986 176 T HN -0.092 nan 8.240 nan 0.000 0.523 177 F N 0.812 120.808 119.950 0.077 0.000 2.202 177 F HA 0.021 4.549 4.527 0.001 0.000 0.301 177 F C 2.316 178.161 175.800 0.076 0.000 1.082 177 F CA 0.986 59.035 58.000 0.082 0.000 1.313 177 F CB -1.290 37.758 39.000 0.080 0.000 1.024 177 F HN 0.624 nan 8.300 nan 0.000 0.495 178 E N 0.264 120.603 120.200 0.231 0.000 2.051 178 E HA -0.134 4.216 4.350 0.000 0.000 0.192 178 E C 2.436 179.108 176.600 0.121 0.000 0.991 178 E CA 1.404 57.893 56.400 0.148 0.000 0.799 178 E CB -0.620 29.138 29.700 0.098 0.000 0.748 178 E HN 0.277 nan 8.360 nan 0.000 0.449 179 A N 1.081 123.962 122.820 0.101 0.000 1.898 179 A HA -0.085 4.235 4.320 0.000 0.000 0.216 179 A C 1.310 178.950 177.584 0.094 0.000 1.181 179 A CA 0.765 52.845 52.037 0.073 0.000 0.620 179 A CB -0.298 18.729 19.000 0.044 0.000 0.819 179 A HN 0.040 nan 8.150 nan 0.000 0.442 183 R N 0.270 120.762 120.500 -0.014 0.000 2.189 183 R HA 0.028 4.368 4.340 0.000 0.000 0.223 183 R C 1.239 177.399 176.300 -0.233 0.000 1.092 183 R CA 0.963 56.973 56.100 -0.149 0.000 0.989 183 R CB -0.037 30.111 30.300 -0.253 0.000 0.876 183 R HN 0.038 nan 8.270 nan 0.000 0.457 184 F N 0.784 120.746 119.950 0.021 0.000 2.727 184 F HA 0.102 4.629 4.527 0.000 0.000 0.302 184 F C 2.147 177.956 175.800 0.014 0.000 1.097 184 F CA -0.203 57.807 58.000 0.016 0.000 1.330 184 F CB -0.018 38.992 39.000 0.015 0.000 1.084 184 F HN 0.027 nan 8.300 nan 0.000 0.578 185 E N 0.741 121.027 120.200 0.144 0.000 2.086 185 E HA -0.240 4.110 4.350 0.000 0.000 0.200 185 E C 2.552 179.202 176.600 0.084 0.000 1.012 185 E CA 1.514 57.972 56.400 0.097 0.000 0.812 185 E CB -0.447 29.288 29.700 0.058 0.000 0.743 185 E HN 0.459 nan 8.360 nan 0.000 0.453 186 G N 0.726 109.567 108.800 0.068 0.000 2.469 186 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 186 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 186 G C 1.349 176.295 174.900 0.077 0.000 1.136 186 G CA 1.048 46.182 45.100 0.057 0.000 0.759 186 G HN 0.377 nan 8.290 nan 0.000 0.562 187 E N -0.209 120.062 120.200 0.118 0.000 2.106 187 E HA -0.072 4.278 4.350 0.000 0.000 0.192 187 E C 2.531 179.175 176.600 0.073 0.000 0.984 187 E CA 0.478 56.944 56.400 0.110 0.000 0.806 187 E CB -0.069 29.727 29.700 0.159 0.000 0.750 187 E HN 0.339 nan 8.360 nan 0.000 0.458 188 I N 0.989 121.603 120.570 0.073 0.000 2.315 188 I HA -0.220 3.950 4.170 0.000 0.000 0.248 188 I C 2.221 178.366 176.117 0.046 0.000 1.117 188 I CA 1.254 62.583 61.300 0.048 0.000 1.404 188 I CB -0.819 37.209 38.000 0.047 0.000 1.071 188 I HN 0.103 nan 8.210 nan 0.000 0.419 189 R N 0.183 120.715 120.500 0.053 0.000 2.115 189 R HA -0.052 4.288 4.340 0.000 0.000 0.230 189 R C 2.398 178.733 176.300 0.058 0.000 1.111 189 R CA 1.168 57.300 56.100 0.053 0.000 0.976 189 R CB -0.255 30.076 30.300 0.050 0.000 0.870 189 R HN 0.271 nan 8.270 nan 0.000 0.445 190 S N 0.094 115.827 115.700 0.055 0.000 2.383 190 S HA -0.084 4.386 4.470 0.000 0.000 0.227 190 S C 1.879 176.511 174.600 0.053 0.000 1.026 190 S CA 1.463 59.696 58.200 0.055 0.000 0.981 190 S CB -0.069 63.160 63.200 0.049 0.000 0.818 190 S HN 0.351 nan 8.310 nan 0.000 0.472 191 T N 2.549 117.128 114.554 0.042 0.000 2.777 191 T HA 0.068 4.418 4.350 0.000 0.000 0.266 191 T C 1.733 176.451 174.700 0.030 0.000 1.040 191 T CA 0.945 63.063 62.100 0.030 0.000 1.141 191 T CB -0.342 68.537 68.868 0.018 0.000 0.868 191 T HN 0.298 nan 8.240 nan 0.000 0.444 192 I N 1.354 121.945 120.570 0.035 0.000 2.226 192 I HA -0.194 3.976 4.170 0.000 0.000 0.245 192 I C 2.906 179.053 176.117 0.049 0.000 1.100 192 I CA 1.094 62.411 61.300 0.029 0.000 1.374 192 I CB -0.469 37.553 38.000 0.035 0.000 1.057 192 I HN 0.193 nan 8.210 nan 0.000 0.413 193 A N 0.769 123.652 122.820 0.105 0.000 1.940 193 A HA -0.234 4.086 4.320 0.000 0.000 0.219 193 A C 2.317 180.009 177.584 0.180 0.000 1.176 193 A CA 1.667 53.832 52.037 0.213 0.000 0.631 193 A CB -0.436 18.676 19.000 0.187 0.000 0.814 193 A HN 0.341 nan 8.150 nan 0.000 0.446 194 K N -0.546 119.911 120.400 0.095 0.000 2.057 194 K HA -0.047 4.273 4.320 0.000 0.000 0.206 194 K C 1.907 178.517 176.600 0.017 0.000 1.050 194 K CA 1.303 57.629 56.287 0.064 0.000 0.935 194 K CB -0.374 32.150 32.500 0.041 0.000 0.715 194 K HN 0.308 nan 8.250 nan 0.000 0.439 195 V N 2.035 121.941 119.914 -0.012 0.000 2.287 195 V HA -0.255 3.865 4.120 0.000 0.000 0.248 195 V C 2.253 178.270 176.094 -0.127 0.000 1.053 195 V CA 1.678 63.946 62.300 -0.053 0.000 1.027 195 V CB -0.379 31.413 31.823 -0.050 0.000 0.646 195 V HN 0.261 nan 8.190 nan 0.000 0.447 196 L N -1.574 119.517 121.223 -0.220 0.000 2.023 196 L HA -0.051 4.290 4.340 0.000 0.000 0.205 196 L C 2.022 178.472 176.870 -0.700 0.000 1.073 196 L CA 1.724 56.231 54.840 -0.555 0.000 0.745 196 L CB -0.331 41.190 42.059 -0.897 0.000 0.900 196 L HN 0.298 nan 8.230 nan 0.000 0.435 197 F N -0.728 119.223 119.950 0.003 0.000 2.682 197 F HA 0.431 4.957 4.527 -0.001 0.000 0.308 197 F C 1.278 177.079 175.800 0.002 0.000 1.093 197 F CA 0.142 58.144 58.000 0.002 0.000 1.244 197 F CB 0.092 39.093 39.000 0.003 0.000 1.052 197 F HN 0.110 nan 8.300 nan 0.000 0.573 198 G N 0.000 108.862 108.800 0.103 0.000 5.446 198 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 198 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 198 G CA 0.000 45.142 45.100 0.071 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925