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 3ezq_1_J DATA FIRST_RESID 93 DATA SEQUENCE GEEDLCAAFN VICDNVGKDW RRLARQLKVS DTKIDSIEDR YPRNLTERVR DATA SEQUENCE ESLRIWKNTE KENATVAHLV GALRSCQMNL VADLVQEVQQ ARDLQNRSG 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 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 93 G C 0.000 174.859 174.900 -0.068 0.000 0.946 93 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 94 E N 1.089 121.249 120.200 -0.066 0.000 2.006 94 E HA 0.055 4.405 4.350 0.000 0.000 0.192 94 E C 2.129 178.668 176.600 -0.103 0.000 0.993 94 E CA 1.695 58.046 56.400 -0.082 0.000 0.808 94 E CB -0.123 29.543 29.700 -0.056 0.000 0.764 94 E HN 0.583 nan 8.360 nan 0.000 0.449 95 E N 0.516 120.672 120.200 -0.073 0.000 2.153 95 E HA -0.176 4.174 4.350 0.000 0.000 0.194 95 E C 1.515 178.066 176.600 -0.082 0.000 0.988 95 E CA 1.010 57.368 56.400 -0.070 0.000 0.811 95 E CB 0.013 29.687 29.700 -0.043 0.000 0.746 95 E HN 0.210 nan 8.360 nan 0.000 0.466 96 D N 0.604 120.958 120.400 -0.076 0.000 2.097 96 D HA -0.152 4.488 4.640 0.000 0.000 0.195 96 D C 1.965 178.194 176.300 -0.118 0.000 0.989 96 D CA 0.857 54.816 54.000 -0.068 0.000 0.827 96 D CB -0.199 40.574 40.800 -0.044 0.000 0.966 96 D HN 0.153 nan 8.370 nan 0.000 0.456 97 L N 0.133 121.237 121.223 -0.198 0.000 2.083 97 L HA -0.187 4.153 4.340 0.000 0.000 0.209 97 L C 2.635 179.083 176.870 -0.705 0.000 1.083 97 L CA 0.653 55.231 54.840 -0.435 0.000 0.752 97 L CB -0.213 41.547 42.059 -0.498 0.000 0.899 97 L HN 0.150 nan 8.230 nan 0.000 0.433 98 C N -0.538 118.510 119.300 -0.420 0.000 2.413 98 C HA -0.216 4.244 4.460 0.000 0.000 0.276 98 C C 3.125 178.070 174.990 -0.075 0.000 1.236 98 C CA 0.875 59.757 59.018 -0.227 0.000 1.735 98 C CB -0.970 26.707 27.740 -0.105 0.000 2.031 98 C HN 0.647 nan 8.230 nan 0.000 0.474 99 A N 0.375 123.157 122.820 -0.065 0.000 1.865 99 A HA -0.029 4.291 4.320 0.000 0.000 0.217 99 A C 2.377 179.980 177.584 0.031 0.000 1.191 99 A CA 2.415 54.447 52.037 -0.009 0.000 0.623 99 A CB -1.105 17.886 19.000 -0.015 0.000 0.826 99 A HN 0.621 nan 8.150 nan 0.000 0.444 100 A N -0.976 121.858 122.820 0.024 0.000 1.883 100 A HA -0.045 4.275 4.320 0.000 0.000 0.217 100 A C 1.952 179.684 177.584 0.247 0.000 1.186 100 A CA 1.754 53.855 52.037 0.107 0.000 0.624 100 A CB -0.785 18.282 19.000 0.113 0.000 0.822 100 A HN 0.440 nan 8.150 nan 0.000 0.444 101 F N 0.872 120.832 119.950 0.017 0.000 2.126 101 F HA -0.167 4.360 4.527 0.000 0.000 0.299 101 F C 2.259 178.056 175.800 -0.006 0.000 1.096 101 F CA 1.204 59.210 58.000 0.010 0.000 1.255 101 F CB -1.233 37.786 39.000 0.033 0.000 0.997 101 F HN 0.245 nan 8.300 nan 0.000 0.479 102 N N 0.340 119.158 118.700 0.198 0.000 2.104 102 N HA -0.138 4.602 4.740 0.000 0.000 0.190 102 N C 2.138 177.683 175.510 0.059 0.000 1.024 102 N CA 1.257 54.363 53.050 0.093 0.000 0.853 102 N CB -0.736 37.787 38.487 0.061 0.000 1.008 102 N HN 0.112 nan 8.380 nan 0.000 0.424 103 V N 1.458 121.410 119.914 0.064 0.000 2.307 103 V HA -0.139 3.981 4.120 0.000 0.000 0.245 103 V C 2.257 178.369 176.094 0.030 0.000 1.045 103 V CA 1.153 63.477 62.300 0.040 0.000 1.024 103 V CB -0.368 31.478 31.823 0.039 0.000 0.651 103 V HN 0.207 nan 8.190 nan 0.000 0.449 104 I N -0.699 119.895 120.570 0.041 0.000 2.163 104 I HA -0.264 3.906 4.170 0.000 0.000 0.240 104 I C 2.674 178.782 176.117 -0.015 0.000 1.081 104 I CA 1.471 62.775 61.300 0.007 0.000 1.353 104 I CB -0.602 37.392 38.000 -0.009 0.000 1.054 104 I HN 0.334 nan 8.210 nan 0.000 0.407 105 C N 0.635 119.921 119.300 -0.023 0.000 2.391 105 C HA -0.264 4.196 4.460 0.000 0.000 0.276 105 C C 2.311 177.274 174.990 -0.045 0.000 1.217 105 C CA 1.709 60.696 59.018 -0.053 0.000 1.766 105 C CB -1.032 26.679 27.740 -0.048 0.000 2.046 105 C HN 0.526 nan 8.230 nan 0.000 0.475 106 D N -1.053 119.333 120.400 -0.023 0.000 2.339 106 D HA 0.046 4.686 4.640 0.000 0.000 0.217 106 D C 1.496 177.788 176.300 -0.013 0.000 1.050 106 D CA 0.519 54.506 54.000 -0.022 0.000 0.856 106 D CB -0.162 40.630 40.800 -0.013 0.000 0.922 106 D HN 0.510 nan 8.370 nan 0.000 0.518 107 N N -1.188 117.508 118.700 -0.008 0.000 2.129 107 N HA 0.034 4.774 4.740 0.000 0.000 0.222 107 N C 1.064 176.578 175.510 0.007 0.000 1.303 107 N CA 0.129 53.179 53.050 0.000 0.000 0.897 107 N CB 1.533 40.021 38.487 0.003 0.000 1.093 107 N HN 0.014 nan 8.380 nan 0.000 0.501 108 V N 0.729 120.648 119.914 0.009 0.000 2.261 108 V HA 0.131 4.251 4.120 0.000 0.000 0.235 108 V C 1.917 178.043 176.094 0.054 0.000 1.044 108 V CA 2.032 64.351 62.300 0.031 0.000 1.007 108 V CB -0.893 30.954 31.823 0.041 0.000 0.647 108 V HN 0.457 nan 8.190 nan 0.000 0.462 109 G N 0.255 109.094 108.800 0.066 0.000 2.779 109 G HA2 -0.399 3.561 3.960 0.000 0.000 0.284 109 G HA3 -0.399 3.561 3.960 0.000 0.000 0.284 109 G C 0.888 175.904 174.900 0.193 0.000 1.326 109 G CA 0.706 45.856 45.100 0.084 0.000 0.983 109 G HN 0.390 nan 8.290 nan 0.000 0.555 110 K N 1.708 122.189 120.400 0.136 0.000 2.057 110 K HA 0.143 4.463 4.320 0.000 0.000 0.207 110 K C 1.251 177.932 176.600 0.134 0.000 1.049 110 K CA 1.947 58.317 56.287 0.138 0.000 0.931 110 K CB -0.248 32.293 32.500 0.068 0.000 0.714 110 K HN 0.623 nan 8.250 nan 0.000 0.440 111 D N 0.240 120.692 120.400 0.087 0.000 2.722 111 D HA -0.004 4.636 4.640 0.000 0.000 0.239 111 D C 0.777 177.066 176.300 -0.019 0.000 1.249 111 D CA -0.414 53.579 54.000 -0.012 0.000 0.830 111 D CB -0.296 40.492 40.800 -0.021 0.000 1.025 111 D HN 0.359 nan 8.370 nan 0.000 0.486 112 W N 1.036 122.319 121.300 -0.028 0.000 2.374 112 W HA -0.105 4.555 4.660 0.000 0.000 0.288 112 W C 1.144 177.642 176.519 -0.035 0.000 1.218 112 W CA 0.209 57.531 57.345 -0.037 0.000 1.245 112 W CB -0.631 28.809 29.460 -0.034 0.000 1.126 112 W HN 0.024 nan 8.180 nan 0.000 0.545 113 R N 0.783 120.693 120.500 -0.984 0.000 2.096 113 R HA -0.146 4.194 4.340 0.000 0.000 0.235 113 R C 2.475 178.552 176.300 -0.372 0.000 1.127 113 R CA 1.937 57.501 56.100 -0.893 0.000 0.968 113 R CB -0.546 29.174 30.300 -0.967 0.000 0.861 113 R HN 0.127 nan 8.270 nan 0.000 0.440 114 R N 0.853 121.195 120.500 -0.264 0.000 2.083 114 R HA -0.167 4.173 4.340 0.000 0.000 0.237 114 R C 2.154 178.393 176.300 -0.101 0.000 1.137 114 R CA 1.342 57.354 56.100 -0.147 0.000 0.951 114 R CB -0.357 29.879 30.300 -0.107 0.000 0.851 114 R HN 0.118 nan 8.270 nan 0.000 0.434 115 L N 0.320 121.499 121.223 -0.073 0.000 2.056 115 L HA 0.045 4.385 4.340 0.000 0.000 0.207 115 L C 2.190 179.032 176.870 -0.047 0.000 1.078 115 L CA 2.106 56.916 54.840 -0.049 0.000 0.749 115 L CB -0.905 41.144 42.059 -0.017 0.000 0.901 115 L HN 0.272 nan 8.230 nan 0.000 0.433 116 A N -0.446 122.364 122.820 -0.016 0.000 1.917 116 A HA -0.286 4.034 4.320 0.000 0.000 0.219 116 A C 2.462 180.040 177.584 -0.010 0.000 1.182 116 A CA 2.058 54.104 52.037 0.016 0.000 0.633 116 A CB -0.590 18.446 19.000 0.060 0.000 0.819 116 A HN 0.467 nan 8.150 nan 0.000 0.448 117 R N -0.980 119.489 120.500 -0.052 0.000 2.081 117 R HA -0.108 4.232 4.340 0.000 0.000 0.235 117 R C 2.487 178.773 176.300 -0.023 0.000 1.131 117 R CA 1.569 57.644 56.100 -0.041 0.000 0.960 117 R CB -0.217 30.042 30.300 -0.068 0.000 0.856 117 R HN 0.536 nan 8.270 nan 0.000 0.436 118 Q N 0.165 119.943 119.800 -0.038 0.000 2.167 118 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 118 Q C 1.590 177.579 176.000 -0.018 0.000 0.970 118 Q CA 1.035 56.817 55.803 -0.035 0.000 0.855 118 Q CB 0.120 28.824 28.738 -0.056 0.000 0.911 118 Q HN 0.405 nan 8.270 nan 0.000 0.438 119 L N 0.596 121.805 121.223 -0.022 0.000 2.660 119 L HA 0.011 4.351 4.340 0.000 0.000 0.238 119 L C 0.066 177.043 176.870 0.179 0.000 1.161 119 L CA -0.027 54.833 54.840 0.034 0.000 0.937 119 L CB -0.207 41.786 42.059 -0.110 0.000 1.122 119 L HN 0.046 nan 8.230 nan 0.000 0.435 120 K N -0.585 119.876 120.400 0.101 0.000 3.077 120 K HA -0.159 4.161 4.320 0.000 0.000 0.264 120 K C -0.465 176.200 176.600 0.109 0.000 1.008 120 K CA 0.258 56.602 56.287 0.096 0.000 0.740 120 K CB -1.724 30.839 32.500 0.104 0.000 1.273 120 K HN 0.087 nan 8.250 nan 0.000 0.477 121 V N 1.858 121.831 119.914 0.100 0.000 2.408 121 V HA 0.131 4.251 4.120 0.000 0.000 0.267 121 V C 0.910 177.039 176.094 0.058 0.000 1.047 121 V CA -0.186 62.173 62.300 0.098 0.000 0.937 121 V CB 1.203 33.094 31.823 0.113 0.000 0.999 121 V HN 0.461 nan 8.190 nan 0.000 0.472 122 S N 2.754 118.486 115.700 0.053 0.000 2.566 122 S HA 0.031 4.501 4.470 0.000 0.000 0.280 122 S C 0.760 175.374 174.600 0.024 0.000 1.343 122 S CA -0.393 57.826 58.200 0.032 0.000 1.036 122 S CB 0.680 63.899 63.200 0.031 0.000 0.866 122 S HN 0.695 nan 8.310 nan 0.000 0.526 123 D N 1.642 122.046 120.400 0.007 0.000 2.178 123 D HA -0.037 4.603 4.640 0.000 0.000 0.202 123 D C 1.963 178.269 176.300 0.010 0.000 0.974 123 D CA 1.580 55.578 54.000 -0.003 0.000 0.841 123 D CB -0.818 39.973 40.800 -0.016 0.000 0.953 123 D HN 0.771 nan 8.370 nan 0.000 0.478 124 T N 0.123 114.686 114.554 0.014 0.000 2.759 124 T HA -0.174 4.176 4.350 0.000 0.000 0.269 124 T C 1.916 176.633 174.700 0.028 0.000 1.042 124 T CA 1.289 63.399 62.100 0.018 0.000 1.140 124 T CB 0.050 68.928 68.868 0.016 0.000 0.864 124 T HN -0.000 nan 8.240 nan 0.000 0.455 125 K N 0.611 121.035 120.400 0.040 0.000 2.137 125 K HA 0.305 4.625 4.320 0.000 0.000 0.202 125 K C 2.032 178.682 176.600 0.084 0.000 1.052 125 K CA 0.474 56.795 56.287 0.057 0.000 0.961 125 K CB -0.293 32.248 32.500 0.068 0.000 0.741 125 K HN 0.307 nan 8.250 nan 0.000 0.452 126 I N 0.917 121.538 120.570 0.084 0.000 2.394 126 I HA -0.252 3.918 4.170 0.000 0.000 0.251 126 I C 1.275 177.467 176.117 0.125 0.000 1.136 126 I CA 1.090 62.464 61.300 0.123 0.000 1.425 126 I CB -0.215 37.795 38.000 0.018 0.000 1.079 126 I HN 0.155 nan 8.210 nan 0.000 0.425 127 D N 0.661 121.100 120.400 0.065 0.000 2.097 127 D HA -0.148 4.492 4.640 0.000 0.000 0.195 127 D C 2.410 178.748 176.300 0.062 0.000 0.989 127 D CA 1.868 55.901 54.000 0.054 0.000 0.827 127 D CB -0.122 40.693 40.800 0.026 0.000 0.966 127 D HN 0.325 nan 8.370 nan 0.000 0.456 128 S N -0.158 115.570 115.700 0.047 0.000 2.428 128 S HA -0.042 4.428 4.470 0.000 0.000 0.230 128 S C 2.225 176.828 174.600 0.004 0.000 1.014 128 S CA 0.314 58.522 58.200 0.015 0.000 0.957 128 S CB -0.409 62.792 63.200 0.001 0.000 0.784 128 S HN 0.249 nan 8.310 nan 0.000 0.499 129 I N 1.654 122.269 120.570 0.075 0.000 2.315 129 I HA -0.128 4.042 4.170 0.000 0.000 0.248 129 I C 2.859 179.032 176.117 0.092 0.000 1.117 129 I CA 1.523 62.873 61.300 0.084 0.000 1.404 129 I CB -0.313 37.806 38.000 0.199 0.000 1.071 129 I HN 0.317 nan 8.210 nan 0.000 0.419 130 E N 1.307 121.622 120.200 0.192 0.000 2.110 130 E HA -0.234 4.116 4.350 0.000 0.000 0.193 130 E C 1.531 178.171 176.600 0.067 0.000 0.988 130 E CA 1.581 58.094 56.400 0.190 0.000 0.804 130 E CB 0.055 29.883 29.700 0.213 0.000 0.745 130 E HN 0.392 nan 8.360 nan 0.000 0.458 131 D N -0.683 119.727 120.400 0.016 0.000 2.103 131 D HA -0.099 4.541 4.640 0.000 0.000 0.199 131 D C 1.877 178.114 176.300 -0.106 0.000 0.978 131 D CA 0.952 54.934 54.000 -0.031 0.000 0.829 131 D CB -0.262 40.516 40.800 -0.036 0.000 0.981 131 D HN 0.094 nan 8.370 nan 0.000 0.464 132 R N -0.642 119.722 120.500 -0.227 0.000 2.115 132 R HA -0.065 4.275 4.340 0.000 0.000 0.230 132 R C 0.151 176.092 176.300 -0.598 0.000 1.111 132 R CA 0.978 56.767 56.100 -0.518 0.000 0.976 132 R CB 0.069 29.876 30.300 -0.822 0.000 0.870 132 R HN 0.265 nan 8.270 nan 0.000 0.445 133 Y N -0.418 119.860 120.300 -0.037 0.000 2.511 133 Y HA 0.312 4.862 4.550 0.000 0.000 0.356 133 Y C -1.837 174.023 175.900 -0.067 0.000 1.002 133 Y CA -2.090 55.971 58.100 -0.065 0.000 1.127 133 Y CB 1.806 40.201 38.460 -0.109 0.000 1.137 133 Y HN 0.130 nan 8.280 nan 0.000 0.652 134 P HA -0.108 nan 4.420 nan 0.000 0.225 134 P C 1.473 178.795 177.300 0.037 0.000 1.156 134 P CA 1.000 64.130 63.100 0.050 0.000 0.787 134 P CB 0.494 32.216 31.700 0.036 0.000 0.802 135 R N 0.174 120.699 120.500 0.042 0.000 2.064 135 R HA 0.006 4.346 4.340 0.000 0.000 0.228 135 R C 0.332 176.624 176.300 -0.013 0.000 1.144 135 R CA 1.124 57.234 56.100 0.017 0.000 0.932 135 R CB -0.157 30.155 30.300 0.019 0.000 0.833 135 R HN 0.099 nan 8.270 nan 0.000 0.429 136 N N 1.108 119.784 118.700 -0.040 0.000 2.424 136 N HA 0.104 4.844 4.740 0.000 0.000 0.271 136 N C 0.371 175.792 175.510 -0.148 0.000 0.985 136 N CA -0.130 52.868 53.050 -0.087 0.000 0.921 136 N CB 1.883 40.304 38.487 -0.111 0.000 1.149 136 N HN 0.115 nan 8.380 nan 0.000 0.492 137 L N 1.334 122.469 121.223 -0.147 0.000 2.079 137 L HA -0.209 4.131 4.340 0.000 0.000 0.210 137 L C 2.460 179.151 176.870 -0.297 0.000 1.081 137 L CA 1.543 56.240 54.840 -0.237 0.000 0.752 137 L CB -0.512 41.471 42.059 -0.127 0.000 0.896 137 L HN 0.670 nan 8.230 nan 0.000 0.433 138 T N -3.982 110.452 114.554 -0.200 0.000 2.867 138 T HA -0.220 4.130 4.350 0.000 0.000 0.268 138 T C 1.710 176.269 174.700 -0.236 0.000 1.057 138 T CA 1.253 63.241 62.100 -0.186 0.000 1.136 138 T CB -0.257 68.537 68.868 -0.123 0.000 0.874 138 T HN 0.393 nan 8.240 nan 0.000 0.466 139 E N 0.858 120.894 120.200 -0.273 0.000 2.152 139 E HA -0.068 4.282 4.350 0.000 0.000 0.192 139 E C 2.534 178.912 176.600 -0.369 0.000 0.983 139 E CA 0.312 56.491 56.400 -0.367 0.000 0.818 139 E CB 0.057 29.457 29.700 -0.499 0.000 0.758 139 E HN 0.502 nan 8.360 nan 0.000 0.467 140 R N 0.017 120.286 120.500 -0.384 0.000 2.075 140 R HA -0.089 4.251 4.340 0.000 0.000 0.232 140 R C 2.417 178.400 176.300 -0.529 0.000 1.126 140 R CA 1.242 57.036 56.100 -0.509 0.000 0.963 140 R CB -0.317 29.371 30.300 -1.019 0.000 0.858 140 R HN 0.111 nan 8.270 nan 0.000 0.435 141 V N 1.178 120.798 119.914 -0.490 0.000 2.343 141 V HA -0.249 3.871 4.120 0.000 0.000 0.247 141 V C 2.520 178.494 176.094 -0.200 0.000 1.051 141 V CA 1.756 63.902 62.300 -0.257 0.000 1.036 141 V CB -0.605 31.113 31.823 -0.176 0.000 0.654 141 V HN 0.306 nan 8.190 nan 0.000 0.451 142 R N -0.201 120.170 120.500 -0.215 0.000 2.073 142 R HA -0.181 4.159 4.340 0.000 0.000 0.234 142 R C 2.447 178.653 176.300 -0.156 0.000 1.134 142 R CA 1.596 57.574 56.100 -0.204 0.000 0.952 142 R CB -0.219 29.989 30.300 -0.153 0.000 0.850 142 R HN 0.408 nan 8.270 nan 0.000 0.433 143 E N 0.258 120.407 120.200 -0.086 0.000 2.118 143 E HA -0.133 4.217 4.350 0.000 0.000 0.195 143 E C 1.973 178.596 176.600 0.039 0.000 0.992 143 E CA 1.279 57.697 56.400 0.029 0.000 0.804 143 E CB -0.132 29.664 29.700 0.161 0.000 0.741 143 E HN 0.256 nan 8.360 nan 0.000 0.458 144 S N 0.746 116.461 115.700 0.025 0.000 2.365 144 S HA -0.148 4.322 4.470 0.000 0.000 0.225 144 S C 2.099 176.723 174.600 0.040 0.000 1.039 144 S CA 1.056 59.305 58.200 0.082 0.000 1.033 144 S CB -0.235 63.049 63.200 0.140 0.000 0.887 144 S HN 0.243 nan 8.310 nan 0.000 0.447 145 L N 0.637 121.782 121.223 -0.130 0.000 2.072 145 L HA -0.041 4.299 4.340 0.000 0.000 0.205 145 L C 2.777 179.661 176.870 0.024 0.000 1.079 145 L CA 0.851 55.534 54.840 -0.261 0.000 0.752 145 L CB -0.524 40.898 42.059 -1.061 0.000 0.906 145 L HN 0.150 nan 8.230 nan 0.000 0.436 146 R N 0.666 121.169 120.500 0.006 0.000 2.096 146 R HA -0.145 4.195 4.340 0.000 0.000 0.240 146 R C 2.206 178.617 176.300 0.186 0.000 1.139 146 R CA 1.613 57.818 56.100 0.175 0.000 0.952 146 R CB -0.880 29.495 30.300 0.125 0.000 0.854 146 R HN 0.381 nan 8.270 nan 0.000 0.436 147 I N -0.794 119.870 120.570 0.156 0.000 2.208 147 I HA -0.292 3.878 4.170 0.000 0.000 0.245 147 I C 2.448 178.672 176.117 0.179 0.000 1.097 147 I CA 1.432 62.819 61.300 0.144 0.000 1.363 147 I CB -0.407 37.674 38.000 0.135 0.000 1.051 147 I HN 0.263 nan 8.210 nan 0.000 0.413 148 W N 2.326 123.658 121.300 0.053 0.000 2.358 148 W HA -0.253 4.407 4.660 0.000 0.000 0.303 148 W C 2.538 179.123 176.519 0.109 0.000 1.208 148 W CA 1.751 59.139 57.345 0.072 0.000 1.274 148 W CB -0.121 29.376 29.460 0.062 0.000 1.138 148 W HN -0.085 nan 8.180 nan 0.000 0.515 149 K N 0.136 120.565 120.400 0.049 0.000 2.097 149 K HA -0.193 4.127 4.320 0.000 0.000 0.205 149 K C 1.600 178.096 176.600 -0.174 0.000 1.050 149 K CA 1.730 57.892 56.287 -0.208 0.000 0.938 149 K CB -0.380 32.239 32.500 0.198 0.000 0.718 149 K HN 0.106 nan 8.250 nan 0.000 0.442 150 N N 0.006 118.681 118.700 -0.042 0.000 2.459 150 N HA -0.099 4.641 4.740 0.000 0.000 0.181 150 N C 1.390 176.857 175.510 -0.071 0.000 1.046 150 N CA 0.992 54.019 53.050 -0.037 0.000 0.904 150 N CB -0.290 38.206 38.487 0.016 0.000 0.964 150 N HN 0.142 nan 8.380 nan 0.000 0.444 151 T N 0.491 114.980 114.554 -0.107 0.000 3.014 151 T HA -0.029 4.321 4.350 0.000 0.000 0.263 151 T C 0.028 174.640 174.700 -0.146 0.000 1.078 151 T CA 0.584 62.628 62.100 -0.094 0.000 1.135 151 T CB 0.104 68.946 68.868 -0.043 0.000 0.895 151 T HN 0.344 nan 8.240 nan 0.000 0.480 152 E N 0.758 120.800 120.200 -0.264 0.000 2.460 152 E HA 0.295 4.645 4.350 0.000 0.000 0.249 152 E C -0.146 176.314 176.600 -0.234 0.000 0.962 152 E CA -0.450 55.815 56.400 -0.225 0.000 0.787 152 E CB 1.258 30.825 29.700 -0.223 0.000 1.341 152 E HN 0.109 nan 8.360 nan 0.000 0.407 153 K N 1.803 122.115 120.400 -0.146 0.000 2.020 153 K HA -0.240 4.080 4.320 0.000 0.000 0.212 153 K C 1.763 178.290 176.600 -0.121 0.000 1.050 153 K CA 2.603 58.819 56.287 -0.119 0.000 0.929 153 K CB 0.101 32.557 32.500 -0.074 0.000 0.714 153 K HN 0.634 nan 8.250 nan 0.000 0.443 154 E N -0.279 119.860 120.200 -0.101 0.000 2.250 154 E HA -0.022 4.328 4.350 0.000 0.000 0.192 154 E C 1.160 177.699 176.600 -0.102 0.000 0.986 154 E CA 0.580 56.929 56.400 -0.086 0.000 0.849 154 E CB 0.093 29.758 29.700 -0.059 0.000 0.797 154 E HN 0.153 nan 8.360 nan 0.000 0.482 155 N N 1.004 119.630 118.700 -0.123 0.000 2.280 155 N HA 0.131 4.871 4.740 0.000 0.000 0.192 155 N C -0.286 175.127 175.510 -0.161 0.000 1.109 155 N CA 0.441 53.419 53.050 -0.120 0.000 0.855 155 N CB 1.029 39.483 38.487 -0.055 0.000 0.974 155 N HN 0.172 nan 8.380 nan 0.000 0.482 156 A N 1.535 124.193 122.820 -0.270 0.000 2.797 156 A HA 0.221 4.541 4.320 0.000 0.000 0.296 156 A C 0.806 178.379 177.584 -0.017 0.000 1.580 156 A CA -0.211 51.558 52.037 -0.448 0.000 1.277 156 A CB -0.760 17.740 19.000 -0.833 0.000 1.101 156 A HN 0.165 nan 8.150 nan 0.000 0.562 157 T N -1.067 113.581 114.554 0.158 0.000 2.925 157 T HA 0.399 4.749 4.350 0.000 0.000 0.285 157 T C 1.109 175.983 174.700 0.290 0.000 1.021 157 T CA -0.303 61.873 62.100 0.127 0.000 1.042 157 T CB 1.261 70.082 68.868 -0.079 0.000 1.037 157 T HN 0.222 nan 8.240 nan 0.000 0.481 158 V N 2.550 122.567 119.914 0.172 0.000 2.407 158 V HA -0.081 4.039 4.120 0.000 0.000 0.248 158 V C 3.135 179.309 176.094 0.133 0.000 1.055 158 V CA 2.261 64.649 62.300 0.146 0.000 1.049 158 V CB -1.604 30.266 31.823 0.078 0.000 0.662 158 V HN 1.072 nan 8.190 nan 0.000 0.455 159 A N -0.570 122.320 122.820 0.117 0.000 1.903 159 A HA -0.318 4.002 4.320 0.000 0.000 0.219 159 A C 2.086 179.820 177.584 0.250 0.000 1.191 159 A CA 2.481 54.602 52.037 0.139 0.000 0.638 159 A CB -0.801 18.264 19.000 0.108 0.000 0.823 159 A HN 0.649 nan 8.150 nan 0.000 0.451 160 H N -0.756 118.395 119.070 0.135 0.000 2.395 160 H HA 0.085 4.641 4.556 0.000 0.000 0.299 160 H C 1.978 177.335 175.328 0.048 0.000 1.070 160 H CA 1.092 57.228 56.048 0.147 0.000 1.356 160 H CB -0.445 29.494 29.762 0.295 0.000 1.401 160 H HN 0.406 nan 8.280 nan 0.000 0.524 161 L N -0.440 120.855 121.223 0.119 0.000 2.013 161 L HA -0.194 4.146 4.340 0.000 0.000 0.212 161 L C 2.299 179.134 176.870 -0.059 0.000 1.073 161 L CA 0.987 55.748 54.840 -0.132 0.000 0.753 161 L CB -0.307 41.685 42.059 -0.111 0.000 0.890 161 L HN 0.130 nan 8.230 nan 0.000 0.432 162 V N -0.392 119.533 119.914 0.017 0.000 2.427 162 V HA -0.189 3.931 4.120 0.000 0.000 0.248 162 V C 2.537 178.634 176.094 0.005 0.000 1.051 162 V CA 1.788 64.096 62.300 0.013 0.000 1.048 162 V CB -1.110 30.735 31.823 0.035 0.000 0.666 162 V HN 0.595 nan 8.190 nan 0.000 0.456 163 G N -0.128 108.684 108.800 0.021 0.000 2.459 163 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 163 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 163 G C 1.816 176.694 174.900 -0.037 0.000 1.183 163 G CA 1.160 46.256 45.100 -0.006 0.000 0.776 163 G HN 0.590 nan 8.290 nan 0.000 0.552 164 A N 0.871 123.655 122.820 -0.059 0.000 1.869 164 A HA -0.092 4.228 4.320 0.000 0.000 0.218 164 A C 2.490 180.031 177.584 -0.071 0.000 1.203 164 A CA 1.771 53.757 52.037 -0.086 0.000 0.638 164 A CB -0.674 18.233 19.000 -0.156 0.000 0.831 164 A HN 0.374 nan 8.150 nan 0.000 0.450 165 L N -1.375 119.807 121.223 -0.068 0.000 2.013 165 L HA -0.247 4.093 4.340 0.000 0.000 0.212 165 L C 2.903 179.753 176.870 -0.032 0.000 1.073 165 L CA 1.912 56.723 54.840 -0.048 0.000 0.753 165 L CB -0.582 41.454 42.059 -0.038 0.000 0.890 165 L HN 0.380 nan 8.230 nan 0.000 0.432 166 R N -0.448 120.037 120.500 -0.025 0.000 2.115 166 R HA -0.071 4.269 4.340 0.000 0.000 0.230 166 R C 2.384 178.671 176.300 -0.021 0.000 1.111 166 R CA 1.350 57.440 56.100 -0.017 0.000 0.976 166 R CB -0.240 30.055 30.300 -0.010 0.000 0.870 166 R HN 0.326 nan 8.270 nan 0.000 0.445 167 S N 0.058 115.742 115.700 -0.028 0.000 2.447 167 S HA -0.082 4.388 4.470 0.000 0.000 0.233 167 S C 1.543 176.125 174.600 -0.030 0.000 1.006 167 S CA 0.700 58.883 58.200 -0.029 0.000 0.957 167 S CB 0.044 63.224 63.200 -0.034 0.000 0.773 167 S HN 0.412 nan 8.310 nan 0.000 0.507 168 C N 1.720 121.000 119.300 -0.033 0.000 2.693 168 C HA 0.314 4.774 4.460 0.000 0.000 0.286 168 C C 0.762 175.737 174.990 -0.025 0.000 1.277 168 C CA -0.704 58.295 59.018 -0.032 0.000 1.705 168 C CB -1.314 26.403 27.740 -0.038 0.000 1.879 168 C HN 0.485 nan 8.230 nan 0.000 0.607 169 Q N -0.497 119.291 119.800 -0.020 0.000 2.480 169 Q HA -0.227 4.113 4.340 0.000 0.000 0.265 169 Q C 0.131 176.124 176.000 -0.012 0.000 1.072 169 Q CA 1.084 56.878 55.803 -0.015 0.000 1.018 169 Q CB -1.598 27.132 28.738 -0.014 0.000 1.433 169 Q HN 0.743 nan 8.270 nan 0.000 0.513 170 M N 0.213 119.804 119.600 -0.014 0.000 3.652 170 M HA 0.127 4.607 4.480 0.000 0.000 0.208 170 M C 1.082 177.377 176.300 -0.008 0.000 1.307 170 M CA -0.131 55.163 55.300 -0.010 0.000 1.524 170 M CB 0.010 32.603 32.600 -0.013 0.000 1.067 170 M HN 0.073 nan 8.290 nan 0.000 0.590 171 N N 0.842 119.538 118.700 -0.006 0.000 2.171 171 N HA -0.037 4.703 4.740 0.000 0.000 0.184 171 N C 1.634 177.143 175.510 -0.001 0.000 1.021 171 N CA 1.294 54.342 53.050 -0.004 0.000 0.854 171 N CB 0.077 38.562 38.487 -0.003 0.000 0.994 171 N HN 0.501 nan 8.380 nan 0.000 0.426 172 L N 1.009 122.232 121.223 -0.000 0.000 2.079 172 L HA -0.136 4.204 4.340 0.000 0.000 0.210 172 L C 2.312 179.184 176.870 0.003 0.000 1.081 172 L CA 0.854 55.695 54.840 0.002 0.000 0.752 172 L CB -0.489 41.572 42.059 0.002 0.000 0.896 172 L HN -0.029 nan 8.230 nan 0.000 0.433 173 V N -0.047 119.868 119.914 0.001 0.000 2.307 173 V HA -0.244 3.876 4.120 0.000 0.000 0.245 173 V C 2.788 178.884 176.094 0.003 0.000 1.045 173 V CA 1.686 63.988 62.300 0.002 0.000 1.024 173 V CB -0.942 30.881 31.823 -0.000 0.000 0.651 173 V HN 0.462 nan 8.190 nan 0.000 0.449 174 A N 0.269 123.089 122.820 -0.000 0.000 1.883 174 A HA -0.292 4.028 4.320 0.000 0.000 0.217 174 A C 1.990 179.578 177.584 0.008 0.000 1.186 174 A CA 2.196 54.234 52.037 0.002 0.000 0.624 174 A CB -0.753 18.246 19.000 -0.001 0.000 0.822 174 A HN 0.552 nan 8.150 nan 0.000 0.444 175 D N -0.423 119.981 120.400 0.006 0.000 2.116 175 D HA -0.163 4.477 4.640 0.000 0.000 0.193 175 D C 1.818 178.124 176.300 0.009 0.000 0.998 175 D CA 1.463 55.468 54.000 0.008 0.000 0.836 175 D CB -0.522 40.281 40.800 0.006 0.000 0.951 175 D HN 0.335 nan 8.370 nan 0.000 0.449 176 L N 0.733 121.961 121.223 0.009 0.000 2.056 176 L HA -0.108 4.232 4.340 0.000 0.000 0.207 176 L C 2.301 179.179 176.870 0.014 0.000 1.078 176 L CA 1.213 56.059 54.840 0.010 0.000 0.749 176 L CB -0.582 41.483 42.059 0.010 0.000 0.901 176 L HN -0.121 nan 8.230 nan 0.000 0.433 177 V N -0.495 119.429 119.914 0.017 0.000 2.407 177 V HA -0.322 3.798 4.120 0.000 0.000 0.248 177 V C 2.596 178.703 176.094 0.022 0.000 1.055 177 V CA 1.839 64.153 62.300 0.023 0.000 1.049 177 V CB -0.557 31.283 31.823 0.028 0.000 0.662 177 V HN 0.552 nan 8.190 nan 0.000 0.455 178 Q N -0.690 119.122 119.800 0.019 0.000 2.050 178 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 178 Q C 2.392 178.401 176.000 0.015 0.000 0.980 178 Q CA 1.472 57.286 55.803 0.019 0.000 0.840 178 Q CB -0.163 28.585 28.738 0.018 0.000 0.898 178 Q HN 0.603 nan 8.270 nan 0.000 0.424 179 E N 0.064 120.272 120.200 0.012 0.000 2.106 179 E HA -0.120 4.230 4.350 0.000 0.000 0.192 179 E C 2.151 178.757 176.600 0.009 0.000 0.984 179 E CA 0.695 57.101 56.400 0.010 0.000 0.806 179 E CB -0.170 29.535 29.700 0.008 0.000 0.750 179 E HN 0.155 nan 8.360 nan 0.000 0.458 180 V N 1.351 121.271 119.914 0.011 0.000 2.358 180 V HA -0.255 3.865 4.120 0.000 0.000 0.246 180 V C 2.557 178.656 176.094 0.008 0.000 1.047 180 V CA 1.853 64.158 62.300 0.009 0.000 1.035 180 V CB -0.435 31.395 31.823 0.012 0.000 0.658 180 V HN 0.202 nan 8.190 nan 0.000 0.452 181 Q N 0.460 120.267 119.800 0.010 0.000 2.084 181 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 181 Q C 2.156 178.160 176.000 0.006 0.000 0.978 181 Q CA 2.353 58.162 55.803 0.009 0.000 0.844 181 Q CB -0.428 28.319 28.738 0.015 0.000 0.898 181 Q HN 0.694 nan 8.270 nan 0.000 0.426 182 Q N -0.621 119.184 119.800 0.008 0.000 2.119 182 Q HA -0.016 4.324 4.340 0.000 0.000 0.201 182 Q C 1.851 177.853 176.000 0.004 0.000 0.972 182 Q CA 1.810 57.617 55.803 0.007 0.000 0.847 182 Q CB -0.574 28.169 28.738 0.008 0.000 0.903 182 Q HN 0.430 nan 8.270 nan 0.000 0.433 183 A N 0.702 123.525 122.820 0.004 0.000 1.883 183 A HA -0.228 4.092 4.320 0.000 0.000 0.217 183 A C 2.120 179.704 177.584 0.000 0.000 1.186 183 A CA 1.745 53.783 52.037 0.002 0.000 0.624 183 A CB -0.549 18.453 19.000 0.003 0.000 0.822 183 A HN 0.432 nan 8.150 nan 0.000 0.444 184 R N -0.521 119.979 120.500 -0.000 0.000 2.092 184 R HA -0.102 4.238 4.340 0.000 0.000 0.231 184 R C 1.495 177.793 176.300 -0.004 0.000 1.119 184 R CA 1.297 57.395 56.100 -0.003 0.000 0.970 184 R CB -0.354 29.943 30.300 -0.006 0.000 0.864 184 R HN 0.452 nan 8.270 nan 0.000 0.440 185 D N 0.631 121.030 120.400 -0.002 0.000 2.221 185 D HA -0.129 4.511 4.640 0.000 0.000 0.204 185 D C 1.560 177.859 176.300 -0.002 0.000 0.982 185 D CA 1.105 55.103 54.000 -0.002 0.000 0.857 185 D CB 0.055 40.855 40.800 0.000 0.000 0.934 185 D HN 0.232 nan 8.370 nan 0.000 0.475 186 L N 0.010 121.232 121.223 -0.001 0.000 2.567 186 L HA 0.070 4.410 4.340 0.000 0.000 0.225 186 L C 2.084 178.953 176.870 -0.002 0.000 1.119 186 L CA 0.273 55.113 54.840 -0.001 0.000 0.871 186 L CB 0.021 42.080 42.059 0.000 0.000 1.036 186 L HN -0.087 nan 8.230 nan 0.000 0.459 187 Q N -0.393 119.405 119.800 -0.002 0.000 2.259 187 Q HA -0.077 4.263 4.340 0.000 0.000 0.201 187 Q C 1.668 177.665 176.000 -0.004 0.000 0.938 187 Q CA 0.727 56.528 55.803 -0.003 0.000 0.872 187 Q CB 0.007 28.743 28.738 -0.004 0.000 0.971 187 Q HN 0.399 nan 8.270 nan 0.000 0.494 188 N N 1.215 119.912 118.700 -0.005 0.000 2.091 188 N HA -0.247 4.493 4.740 0.000 0.000 0.193 188 N C 1.835 177.342 175.510 -0.005 0.000 1.021 188 N CA 1.340 54.386 53.050 -0.006 0.000 0.862 188 N CB 0.095 38.578 38.487 -0.007 0.000 1.018 188 N HN 0.011 nan 8.380 nan 0.000 0.429 189 R N -0.061 120.437 120.500 -0.004 0.000 2.057 189 R HA 0.048 4.388 4.340 0.000 0.000 0.229 189 R C 2.167 178.465 176.300 -0.003 0.000 1.136 189 R CA 1.358 57.456 56.100 -0.003 0.000 0.952 189 R CB -0.941 29.358 30.300 -0.002 0.000 0.848 189 R HN 0.237 nan 8.270 nan 0.000 0.430 190 S N -0.650 115.049 115.700 -0.002 0.000 2.348 190 S HA 0.086 4.556 4.470 0.000 0.000 0.219 190 S C 0.940 175.539 174.600 -0.003 0.000 1.033 190 S CA 0.998 59.197 58.200 -0.002 0.000 0.974 190 S CB -0.254 62.945 63.200 -0.002 0.000 0.868 190 S HN 0.565 nan 8.310 nan 0.000 0.459 191 G N 0.000 108.798 108.800 -0.003 0.000 5.446 191 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 191 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 191 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925