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 3lrx_1_F DATA FIRST_RESID 88 DATA SEQUENCE GPLGTPVPXE KFGKILAIGA YTGIVEVYPI AKAWQEIGND VTTLHVTFEP DATA SEQUENCE XVILKEELEK AVTRHIVEPV PXXXXXDFLA NXKNVSQRLK EKVRELLESE DATA SEQUENCE DWDLVFXVGP VGDQKQVFEV VKEYGVPXKV DL 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 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 88 G C 0.000 174.901 174.900 0.001 0.000 0.946 88 G CA 0.000 45.100 45.100 0.001 0.000 0.502 89 P HA 0.502 nan 4.420 nan 0.000 0.268 89 P C -0.766 176.535 177.300 0.002 0.000 1.205 89 P CA 0.119 63.221 63.100 0.004 0.000 0.771 89 P CB 1.086 32.789 31.700 0.005 0.000 0.858 90 L N 0.739 121.964 121.223 0.003 0.000 2.327 90 L HA 0.594 4.932 4.340 -0.003 0.000 0.258 90 L C 1.083 177.954 176.870 0.001 0.000 1.024 90 L CA -1.303 53.536 54.840 -0.002 0.000 0.825 90 L CB 1.753 43.808 42.059 -0.007 0.000 1.386 90 L HN 0.474 nan 8.230 nan 0.000 0.417 91 G N -0.324 108.472 108.800 -0.006 0.000 2.699 91 G HA2 0.207 4.165 3.960 -0.003 0.000 0.246 91 G HA3 0.207 4.165 3.960 -0.003 0.000 0.246 91 G C -0.188 174.714 174.900 0.004 0.000 1.219 91 G CA -0.296 44.804 45.100 -0.001 0.000 0.866 91 G HN 0.520 nan 8.290 nan 0.000 0.572 92 T N 3.055 117.630 114.554 0.035 0.000 2.792 92 T HA 0.218 4.566 4.350 -0.003 0.000 0.286 92 T C -1.751 172.945 174.700 -0.006 0.000 0.970 92 T CA -0.176 61.961 62.100 0.061 0.000 1.187 92 T CB 0.592 69.575 68.868 0.192 0.000 0.915 92 T HN 0.392 nan 8.240 nan 0.000 0.529 93 P HA 0.381 nan 4.420 nan 0.000 0.276 93 P C -0.767 176.524 177.300 -0.015 0.000 1.243 93 P CA -0.302 62.786 63.100 -0.020 0.000 0.768 93 P CB 1.054 32.758 31.700 0.005 0.000 0.856 94 V N 5.039 124.914 119.914 -0.065 0.000 2.925 94 V HA 0.486 4.605 4.120 -0.003 0.000 0.311 94 V C -1.969 174.170 176.094 0.074 0.000 1.104 94 V CA -1.759 60.527 62.300 -0.023 0.000 0.954 94 V CB 1.909 33.581 31.823 -0.253 0.000 1.022 94 V HN 0.636 nan 8.190 nan 0.000 0.427 98 K N 1.433 121.690 120.400 -0.239 0.000 2.184 98 K HA 0.245 4.563 4.320 -0.003 0.000 0.259 98 K C 0.021 176.492 176.600 -0.215 0.000 1.119 98 K CA -0.076 56.132 56.287 -0.131 0.000 0.991 98 K CB 0.036 32.489 32.500 -0.078 0.000 1.522 98 K HN 0.286 nan 8.250 nan 0.000 0.405 99 F N 0.786 120.633 119.950 -0.172 0.000 2.293 99 F HA -0.025 4.501 4.527 -0.001 0.000 0.297 99 F C 1.778 177.508 175.800 -0.116 0.000 1.089 99 F CA 0.959 58.861 58.000 -0.163 0.000 1.377 99 F CB 0.123 38.962 39.000 -0.269 0.000 1.051 99 F HN 0.765 nan 8.300 nan 0.000 0.511 100 G N -0.298 108.547 108.800 0.074 0.000 2.460 100 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.208 100 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.208 100 G C -0.525 174.387 174.900 0.020 0.000 1.185 100 G CA -0.535 44.581 45.100 0.026 0.000 1.262 100 G HN 0.093 nan 8.290 nan 0.000 0.522 101 K N 1.170 121.580 120.400 0.017 0.000 2.262 101 K HA 0.645 4.963 4.320 -0.003 0.000 0.282 101 K C -0.469 176.239 176.600 0.179 0.000 1.066 101 K CA -0.362 55.946 56.287 0.035 0.000 0.901 101 K CB 0.103 32.523 32.500 -0.133 0.000 1.089 101 K HN 0.378 nan 8.250 nan 0.000 0.476 102 I N 4.828 125.510 120.570 0.186 0.000 2.474 102 I HA 0.240 4.409 4.170 -0.003 0.000 0.294 102 I C -0.847 175.418 176.117 0.247 0.000 1.005 102 I CA -1.281 60.090 61.300 0.118 0.000 1.113 102 I CB 1.751 39.629 38.000 -0.203 0.000 1.289 102 I HN 0.430 nan 8.210 nan 0.000 0.436 103 L N 6.450 127.707 121.223 0.058 0.000 2.283 103 L HA 0.627 4.965 4.340 -0.003 0.000 0.281 103 L C 0.037 176.905 176.870 -0.005 0.000 1.033 103 L CA -0.238 54.510 54.840 -0.154 0.000 0.848 103 L CB 0.772 42.370 42.059 -0.768 0.000 1.226 103 L HN 0.677 nan 8.230 nan 0.000 0.429 104 A N 6.942 129.851 122.820 0.148 0.000 2.343 104 A HA 0.570 4.888 4.320 -0.003 0.000 0.305 104 A C -0.166 177.505 177.584 0.145 0.000 1.308 104 A CA -0.315 51.890 52.037 0.281 0.000 0.949 104 A CB -0.432 18.793 19.000 0.375 0.000 1.148 104 A HN 0.707 nan 8.150 nan 0.000 0.545 105 I N 2.529 123.132 120.570 0.056 0.000 2.359 105 I HA 0.492 4.660 4.170 -0.003 0.000 0.294 105 I C 0.789 176.891 176.117 -0.024 0.000 0.987 105 I CA -0.240 61.047 61.300 -0.021 0.000 1.225 105 I CB 1.985 39.924 38.000 -0.102 0.000 1.366 105 I HN 0.652 nan 8.210 nan 0.000 0.466 106 G N 4.884 113.695 108.800 0.017 0.000 2.675 106 G HA2 0.653 4.611 3.960 -0.003 0.000 0.297 106 G HA3 0.653 4.611 3.960 -0.003 0.000 0.297 106 G C -0.786 174.150 174.900 0.059 0.000 1.399 106 G CA -0.380 44.731 45.100 0.018 0.000 0.981 106 G HN 0.744 nan 8.290 nan 0.000 0.519 107 A N 2.713 125.538 122.820 0.008 0.000 2.290 107 A HA 0.825 5.143 4.320 -0.003 0.000 0.310 107 A C 0.334 177.956 177.584 0.063 0.000 1.202 107 A CA -0.395 51.593 52.037 -0.082 0.000 0.837 107 A CB 0.181 19.120 19.000 -0.101 0.000 1.139 107 A HN 1.153 nan 8.150 nan 0.000 0.509 108 Y N 0.123 120.475 120.300 0.087 0.000 2.887 108 Y HA -0.435 4.109 4.550 -0.011 0.000 0.467 108 Y C 2.516 178.522 175.900 0.176 0.000 1.191 108 Y CA 2.151 60.320 58.100 0.116 0.000 2.539 108 Y CB -1.426 37.069 38.460 0.057 0.000 1.225 108 Y HN 0.913 nan 8.280 nan 0.000 0.630 109 T N -1.261 113.487 114.554 0.324 0.000 3.007 109 T HA 0.015 4.363 4.350 -0.003 0.000 0.270 109 T C 1.834 176.591 174.700 0.094 0.000 1.107 109 T CA 1.100 63.301 62.100 0.169 0.000 1.118 109 T CB -1.025 67.921 68.868 0.128 0.000 0.889 109 T HN 0.884 nan 8.240 nan 0.000 0.506 110 G N 1.538 110.405 108.800 0.110 0.000 2.485 110 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.221 110 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.221 110 G C 1.324 176.230 174.900 0.011 0.000 1.115 110 G CA 0.779 45.912 45.100 0.055 0.000 0.751 110 G HN 0.535 nan 8.290 nan 0.000 0.567 111 I N 0.780 121.311 120.570 -0.064 0.000 2.423 111 I HA -0.144 4.024 4.170 -0.003 0.000 0.254 111 I C 2.676 178.748 176.117 -0.075 0.000 1.151 111 I CA 0.771 61.973 61.300 -0.163 0.000 1.421 111 I CB -0.047 37.570 38.000 -0.637 0.000 1.079 111 I HN 0.061 nan 8.210 nan 0.000 0.431 112 V N 0.337 120.223 119.914 -0.047 0.000 2.343 112 V HA -0.311 3.808 4.120 -0.003 0.000 0.247 112 V C 2.467 178.601 176.094 0.067 0.000 1.051 112 V CA 2.258 64.562 62.300 0.008 0.000 1.036 112 V CB -0.826 31.004 31.823 0.012 0.000 0.654 112 V HN 0.554 nan 8.190 nan 0.000 0.451 113 E N -0.357 119.876 120.200 0.055 0.000 2.152 113 E HA -0.169 4.179 4.350 -0.003 0.000 0.192 113 E C 2.201 178.847 176.600 0.076 0.000 0.983 113 E CA 1.189 57.626 56.400 0.061 0.000 0.818 113 E CB 0.101 29.840 29.700 0.065 0.000 0.758 113 E HN 0.393 nan 8.360 nan 0.000 0.467 114 V N 0.463 120.446 119.914 0.115 0.000 2.591 114 V HA -0.190 3.928 4.120 -0.003 0.000 0.249 114 V C 1.918 178.061 176.094 0.082 0.000 1.053 114 V CA 1.695 64.089 62.300 0.157 0.000 1.068 114 V CB -0.614 31.343 31.823 0.223 0.000 0.689 114 V HN 0.482 nan 8.190 nan 0.000 0.462 115 Y N 3.352 123.626 120.300 -0.043 0.000 2.002 115 Y HA -0.177 4.370 4.550 -0.004 0.000 0.268 115 Y C -0.065 175.785 175.900 -0.082 0.000 1.177 115 Y CA 2.849 60.907 58.100 -0.069 0.000 1.111 115 Y CB -2.099 36.310 38.460 -0.085 0.000 0.952 115 Y HN 0.345 nan 8.280 nan 0.000 0.491 116 P HA -0.191 nan 4.420 nan 0.000 0.216 116 P C 1.930 178.984 177.300 -0.409 0.000 1.150 116 P CA 2.355 65.141 63.100 -0.524 0.000 0.837 116 P CB -0.236 31.272 31.700 -0.319 0.000 0.786 117 I N 0.339 120.677 120.570 -0.386 0.000 2.142 117 I HA -0.238 3.931 4.170 -0.003 0.000 0.240 117 I C 2.745 178.520 176.117 -0.570 0.000 1.078 117 I CA 1.619 62.539 61.300 -0.633 0.000 1.343 117 I CB -1.036 36.469 38.000 -0.825 0.000 1.046 117 I HN -0.081 nan 8.210 nan 0.000 0.405 118 A N 0.820 123.491 122.820 -0.250 0.000 1.883 118 A HA -0.296 4.022 4.320 -0.003 0.000 0.217 118 A C 2.384 179.976 177.584 0.013 0.000 1.186 118 A CA 2.206 54.265 52.037 0.036 0.000 0.624 118 A CB -0.681 18.400 19.000 0.135 0.000 0.822 118 A HN 0.369 nan 8.150 nan 0.000 0.444 119 K N -0.401 119.925 120.400 -0.123 0.000 2.044 119 K HA -0.197 4.121 4.320 -0.003 0.000 0.210 119 K C 2.157 178.704 176.600 -0.087 0.000 1.049 119 K CA 1.628 57.834 56.287 -0.135 0.000 0.927 119 K CB -0.386 31.900 32.500 -0.357 0.000 0.713 119 K HN 0.392 nan 8.250 nan 0.000 0.443 120 A N 0.731 123.455 122.820 -0.161 0.000 1.858 120 A HA -0.175 4.144 4.320 -0.003 0.000 0.216 120 A C 1.915 179.530 177.584 0.052 0.000 1.190 120 A CA 1.413 53.384 52.037 -0.110 0.000 0.617 120 A CB -1.061 17.806 19.000 -0.222 0.000 0.827 120 A HN 0.565 nan 8.150 nan 0.000 0.443 121 W N -0.022 121.253 121.300 -0.041 0.000 2.325 121 W HA -0.196 4.460 4.660 -0.005 0.000 0.299 121 W C 2.470 179.003 176.519 0.023 0.000 1.215 121 W CA 1.699 59.047 57.345 0.005 0.000 1.244 121 W CB -1.043 28.416 29.460 -0.001 0.000 1.140 121 W HN 0.591 nan 8.180 nan 0.000 0.523 122 Q N 0.747 120.695 119.800 0.247 0.000 2.079 122 Q HA -0.229 4.109 4.340 -0.003 0.000 0.200 122 Q C 2.058 178.122 176.000 0.106 0.000 0.974 122 Q CA 2.228 58.122 55.803 0.153 0.000 0.840 122 Q CB -0.502 28.308 28.738 0.120 0.000 0.898 122 Q HN 0.091 nan 8.270 nan 0.000 0.430 123 E N -0.316 119.934 120.200 0.082 0.000 2.153 123 E HA -0.146 4.202 4.350 -0.003 0.000 0.194 123 E C 1.305 177.941 176.600 0.061 0.000 0.988 123 E CA 0.996 57.428 56.400 0.052 0.000 0.811 123 E CB -0.300 29.413 29.700 0.021 0.000 0.746 123 E HN 0.465 nan 8.360 nan 0.000 0.466 124 I N -0.821 119.806 120.570 0.095 0.000 3.111 124 I HA 0.146 4.315 4.170 -0.003 0.000 0.272 124 I C 1.560 177.721 176.117 0.075 0.000 1.268 124 I CA 1.179 62.534 61.300 0.092 0.000 1.467 124 I CB 0.317 38.405 38.000 0.147 0.000 1.087 124 I HN 0.343 nan 8.210 nan 0.000 0.467 125 G N -0.399 108.447 108.800 0.078 0.000 2.198 125 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.156 125 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.156 125 G C 0.234 175.166 174.900 0.053 0.000 1.012 125 G CA -0.542 44.589 45.100 0.052 0.000 0.692 125 G HN 0.238 nan 8.290 nan 0.000 0.492 126 N N 0.747 119.496 118.700 0.082 0.000 2.515 126 N HA 0.416 5.154 4.740 -0.003 0.000 0.279 126 N C -1.158 174.395 175.510 0.072 0.000 1.164 126 N CA -0.147 52.942 53.050 0.066 0.000 0.982 126 N CB 1.551 40.074 38.487 0.060 0.000 1.170 126 N HN 0.163 nan 8.380 nan 0.000 0.474 127 D N 1.360 121.791 120.400 0.052 0.000 2.540 127 D HA 0.132 4.770 4.640 -0.003 0.000 0.251 127 D C -0.926 175.433 176.300 0.098 0.000 1.159 127 D CA -0.358 53.675 54.000 0.055 0.000 0.974 127 D CB 0.108 40.912 40.800 0.007 0.000 0.996 127 D HN 0.058 nan 8.370 nan 0.000 0.512 128 V N 2.865 122.864 119.914 0.141 0.000 2.567 128 V HA 0.666 4.784 4.120 -0.003 0.000 0.289 128 V C -0.136 176.093 176.094 0.225 0.000 1.049 128 V CA -0.088 62.332 62.300 0.201 0.000 0.969 128 V CB 1.569 33.536 31.823 0.241 0.000 0.995 128 V HN 0.616 nan 8.190 nan 0.000 0.471 129 T N 2.292 117.018 114.554 0.286 0.000 2.809 129 T HA 0.593 4.941 4.350 -0.003 0.000 0.284 129 T C -0.270 174.561 174.700 0.218 0.000 0.992 129 T CA -0.078 62.181 62.100 0.265 0.000 0.957 129 T CB 1.090 70.166 68.868 0.346 0.000 0.942 129 T HN 1.017 nan 8.240 nan 0.000 0.439 130 T N 1.868 116.565 114.554 0.238 0.000 2.909 130 T HA 0.666 5.015 4.350 -0.003 0.000 0.286 130 T C -0.412 174.396 174.700 0.180 0.000 1.002 130 T CA -0.954 61.295 62.100 0.249 0.000 1.074 130 T CB 1.281 70.357 68.868 0.346 0.000 0.984 130 T HN 0.714 nan 8.240 nan 0.000 0.495 131 L N 2.192 123.483 121.223 0.112 0.000 2.404 131 L HA 0.437 4.775 4.340 -0.003 0.000 0.272 131 L C -0.953 175.972 176.870 0.092 0.000 0.980 131 L CA -0.640 54.211 54.840 0.019 0.000 0.836 131 L CB 1.528 43.553 42.059 -0.056 0.000 1.238 131 L HN 0.989 nan 8.230 nan 0.000 0.408 132 H N 4.902 123.941 119.070 -0.052 0.000 2.551 132 H HA 0.648 5.202 4.556 -0.004 0.000 0.321 132 H C -1.534 173.722 175.328 -0.119 0.000 1.028 132 H CA -0.865 55.167 56.048 -0.026 0.000 1.215 132 H CB 1.472 31.291 29.762 0.095 0.000 1.414 132 H HN 0.494 nan 8.280 nan 0.000 0.480 133 V N 6.005 125.835 119.914 -0.139 0.000 2.304 133 V HA 0.220 4.339 4.120 -0.003 0.000 0.278 133 V C 0.233 175.990 176.094 -0.561 0.000 1.018 133 V CA -0.313 61.779 62.300 -0.346 0.000 0.814 133 V CB 1.129 32.782 31.823 -0.283 0.000 1.021 133 V HN 0.876 nan 8.190 nan 0.000 0.440 134 T N 3.724 117.893 114.554 -0.642 0.000 2.618 134 T HA 0.680 5.028 4.350 -0.003 0.000 0.286 134 T C -1.152 173.275 174.700 -0.455 0.000 1.027 134 T CA -0.354 61.355 62.100 -0.651 0.000 1.063 134 T CB 1.145 69.764 68.868 -0.415 0.000 1.440 134 T HN 0.105 nan 8.240 nan 0.000 0.505 135 F N 2.187 122.111 119.950 -0.043 0.000 2.375 135 F HA 0.414 4.936 4.527 -0.008 0.000 0.333 135 F C 1.950 177.738 175.800 -0.019 0.000 1.104 135 F CA -0.676 57.333 58.000 0.016 0.000 1.149 135 F CB 0.535 39.607 39.000 0.120 0.000 1.190 135 F HN 0.753 nan 8.300 nan 0.000 0.533 136 E N 1.604 121.923 120.200 0.197 0.000 2.113 136 E HA -0.205 4.143 4.350 -0.003 0.000 0.210 136 E C -1.230 175.420 176.600 0.084 0.000 1.040 136 E CA 1.380 57.835 56.400 0.091 0.000 0.847 136 E CB -1.321 28.424 29.700 0.076 0.000 0.755 136 E HN 0.420 nan 8.360 nan 0.000 0.459 140 I N 5.927 126.653 120.570 0.260 0.000 3.006 140 I HA 0.769 4.937 4.170 -0.003 0.000 0.306 140 I C 0.118 176.225 176.117 -0.017 0.000 1.250 140 I CA -0.367 60.986 61.300 0.088 0.000 0.996 140 I CB 2.056 40.090 38.000 0.055 0.000 1.261 140 I HN 0.863 nan 8.210 nan 0.000 0.442 141 L N 3.767 124.925 121.223 -0.109 0.000 4.555 141 L HA -0.279 4.059 4.340 -0.003 0.000 0.431 141 L C 1.825 178.544 176.870 -0.252 0.000 1.136 141 L CA 1.710 56.393 54.840 -0.261 0.000 0.972 141 L CB -1.895 39.906 42.059 -0.430 0.000 1.999 141 L HN 0.837 nan 8.230 nan 0.000 0.900 142 K N -0.031 120.323 120.400 -0.077 0.000 2.059 142 K HA -0.276 4.042 4.320 -0.003 0.000 0.212 142 K C 1.779 178.345 176.600 -0.056 0.000 1.050 142 K CA 2.131 58.424 56.287 0.011 0.000 0.927 142 K CB 0.102 32.685 32.500 0.139 0.000 0.714 142 K HN 0.426 nan 8.250 nan 0.000 0.447 143 E N 0.541 120.707 120.200 -0.056 0.000 2.072 143 E HA -0.141 4.208 4.350 -0.003 0.000 0.191 143 E C 1.731 178.282 176.600 -0.082 0.000 0.985 143 E CA 1.405 57.780 56.400 -0.042 0.000 0.801 143 E CB 0.009 29.693 29.700 -0.028 0.000 0.750 143 E HN 0.280 nan 8.360 nan 0.000 0.452 144 E N 0.423 120.521 120.200 -0.170 0.000 2.021 144 E HA -0.190 4.158 4.350 -0.003 0.000 0.200 144 E C 2.079 178.631 176.600 -0.079 0.000 1.015 144 E CA 1.682 57.963 56.400 -0.197 0.000 0.824 144 E CB -0.528 28.845 29.700 -0.545 0.000 0.762 144 E HN 0.449 nan 8.360 nan 0.000 0.454 145 L N -1.079 120.027 121.223 -0.193 0.000 2.478 145 L HA 0.131 4.470 4.340 -0.003 0.000 0.223 145 L C 1.692 178.549 176.870 -0.023 0.000 1.140 145 L CA 1.203 56.047 54.840 0.007 0.000 0.842 145 L CB -0.260 41.779 42.059 -0.033 0.000 0.953 145 L HN 0.057 nan 8.230 nan 0.000 0.452 146 E N 1.138 121.304 120.200 -0.056 0.000 2.204 146 E HA -0.195 4.153 4.350 -0.003 0.000 0.194 146 E C 1.896 178.538 176.600 0.071 0.000 0.989 146 E CA 0.922 57.361 56.400 0.064 0.000 0.824 146 E CB 0.191 29.940 29.700 0.083 0.000 0.756 146 E HN 0.516 nan 8.360 nan 0.000 0.477 147 K N -0.434 119.999 120.400 0.056 0.000 2.361 147 K HA 0.120 4.438 4.320 -0.003 0.000 0.194 147 K C 1.615 178.260 176.600 0.075 0.000 1.032 147 K CA 0.549 56.873 56.287 0.061 0.000 1.048 147 K CB 0.370 32.901 32.500 0.050 0.000 0.842 147 K HN 0.008 nan 8.250 nan 0.000 0.526 148 A N 0.973 123.852 122.820 0.099 0.000 1.984 148 A HA 0.118 4.436 4.320 -0.003 0.000 0.214 148 A C 0.937 178.576 177.584 0.091 0.000 1.173 148 A CA 0.609 52.705 52.037 0.098 0.000 0.673 148 A CB 0.054 19.142 19.000 0.145 0.000 0.830 148 A HN 0.149 nan 8.150 nan 0.000 0.453 149 V N -4.365 115.615 119.914 0.109 0.000 3.158 149 V HA 0.605 4.723 4.120 -0.003 0.000 0.315 149 V C 1.235 177.398 176.094 0.114 0.000 1.148 149 V CA 0.216 62.589 62.300 0.121 0.000 1.042 149 V CB 0.787 32.704 31.823 0.157 0.000 1.101 149 V HN 0.307 nan 8.190 nan 0.000 0.448 150 T N -0.360 114.262 114.554 0.112 0.000 2.708 150 T HA -0.043 4.305 4.350 -0.003 0.000 0.266 150 T C 0.893 175.656 174.700 0.105 0.000 1.037 150 T CA 1.642 63.798 62.100 0.093 0.000 1.146 150 T CB -0.229 68.685 68.868 0.077 0.000 0.865 150 T HN 0.870 nan 8.240 nan 0.000 0.435 151 R N 0.149 120.731 120.500 0.137 0.000 2.533 151 R HA 0.394 4.732 4.340 -0.003 0.000 0.288 151 R C -2.079 174.337 176.300 0.194 0.000 1.039 151 R CA -0.737 55.447 56.100 0.142 0.000 0.909 151 R CB 1.100 31.471 30.300 0.119 0.000 1.195 151 R HN 0.478 nan 8.270 nan 0.000 0.438 152 H N 5.170 124.289 119.070 0.083 0.000 2.638 152 H HA 0.407 4.961 4.556 -0.003 0.000 0.317 152 H C -0.967 174.401 175.328 0.067 0.000 1.006 152 H CA -0.426 55.671 56.048 0.081 0.000 1.222 152 H CB 0.636 30.444 29.762 0.076 0.000 1.419 152 H HN 0.495 nan 8.280 nan 0.000 0.489 153 I N 6.106 126.453 120.570 -0.371 0.000 2.336 153 I HA 0.259 4.427 4.170 -0.003 0.000 0.292 153 I C -0.538 175.320 176.117 -0.432 0.000 0.991 153 I CA -0.995 60.118 61.300 -0.311 0.000 1.227 153 I CB 1.580 39.503 38.000 -0.128 0.000 1.366 153 I HN 0.323 nan 8.210 nan 0.000 0.466 154 V N 6.153 125.876 119.914 -0.319 0.000 2.409 154 V HA 0.311 4.429 4.120 -0.003 0.000 0.291 154 V C -0.116 175.885 176.094 -0.154 0.000 1.020 154 V CA -0.606 61.565 62.300 -0.214 0.000 0.848 154 V CB 1.632 33.385 31.823 -0.117 0.000 0.990 154 V HN 0.599 nan 8.190 nan 0.000 0.430 155 E N 6.388 126.485 120.200 -0.172 0.000 2.376 155 E HA 0.303 4.652 4.350 -0.003 0.000 0.236 155 E C -2.618 173.875 176.600 -0.178 0.000 0.962 155 E CA -1.803 54.507 56.400 -0.150 0.000 0.768 155 E CB 1.697 31.311 29.700 -0.145 0.000 1.236 155 E HN 0.457 nan 8.360 nan 0.000 0.431 156 P HA 0.133 nan 4.420 nan 0.000 0.281 156 P C -0.149 177.119 177.300 -0.053 0.000 1.252 156 P CA -0.307 62.728 63.100 -0.109 0.000 0.778 156 P CB 1.356 33.020 31.700 -0.059 0.000 0.895 157 V N 6.054 125.956 119.914 -0.020 0.000 2.459 157 V HA 0.362 4.480 4.120 -0.003 0.000 0.295 157 V C -1.656 174.574 176.094 0.226 0.000 1.029 157 V CA -2.175 60.167 62.300 0.070 0.000 0.874 157 V CB 1.639 33.473 31.823 0.019 0.000 0.985 157 V HN 0.566 nan 8.190 nan 0.000 0.438 165 F N 0.419 120.359 119.950 -0.017 0.000 2.664 165 F HA 0.061 4.597 4.527 0.014 0.000 0.297 165 F C 1.576 177.405 175.800 0.049 0.000 1.164 165 F CA 0.518 58.518 58.000 -0.000 0.000 1.472 165 F CB -0.015 38.977 39.000 -0.015 0.000 1.108 165 F HN 0.314 nan 8.300 nan 0.000 0.596 166 L N -0.336 120.891 121.223 0.008 0.000 2.145 166 L HA 0.175 4.513 4.340 -0.003 0.000 0.201 166 L C 2.296 179.134 176.870 -0.052 0.000 1.075 166 L CA 1.722 56.523 54.840 -0.066 0.000 0.773 166 L CB -1.355 40.700 42.059 -0.006 0.000 0.936 166 L HN 0.142 nan 8.230 nan 0.000 0.451 167 A N 0.022 122.841 122.820 -0.001 0.000 2.014 167 A HA -0.085 4.233 4.320 -0.003 0.000 0.218 167 A C 1.420 179.026 177.584 0.037 0.000 1.163 167 A CA 0.266 52.312 52.037 0.013 0.000 0.652 167 A CB -0.496 18.518 19.000 0.024 0.000 0.808 167 A HN 0.515 nan 8.150 nan 0.000 0.449 171 N N 0.585 119.298 118.700 0.023 0.000 2.173 171 N HA -0.061 4.678 4.740 -0.003 0.000 0.184 171 N C 1.609 177.099 175.510 -0.033 0.000 1.025 171 N CA 1.648 54.710 53.050 0.020 0.000 0.852 171 N CB -0.038 38.495 38.487 0.078 0.000 0.998 171 N HN -0.085 nan 8.380 nan 0.000 0.427 172 V N 1.426 121.299 119.914 -0.070 0.000 2.469 172 V HA -0.168 3.950 4.120 -0.003 0.000 0.251 172 V C 2.311 178.307 176.094 -0.163 0.000 1.064 172 V CA 1.470 63.639 62.300 -0.217 0.000 1.066 172 V CB -0.647 30.948 31.823 -0.380 0.000 0.667 172 V HN 0.241 nan 8.190 nan 0.000 0.461 173 S N -0.993 114.655 115.700 -0.085 0.000 2.345 173 S HA -0.195 4.273 4.470 -0.003 0.000 0.220 173 S C 2.054 176.618 174.600 -0.060 0.000 1.031 173 S CA 1.070 59.233 58.200 -0.062 0.000 0.996 173 S CB -0.328 62.853 63.200 -0.031 0.000 0.882 173 S HN 0.504 nan 8.310 nan 0.000 0.445 174 Q N 0.984 120.757 119.800 -0.046 0.000 2.061 174 Q HA -0.087 4.251 4.340 -0.003 0.000 0.204 174 Q C 2.342 178.311 176.000 -0.053 0.000 0.984 174 Q CA 1.456 57.236 55.803 -0.038 0.000 0.846 174 Q CB -0.392 28.332 28.738 -0.024 0.000 0.902 174 Q HN 0.380 nan 8.270 nan 0.000 0.421 175 R N 0.257 120.715 120.500 -0.069 0.000 2.120 175 R HA -0.116 4.222 4.340 -0.003 0.000 0.234 175 R C 2.061 178.301 176.300 -0.101 0.000 1.123 175 R CA 0.779 56.830 56.100 -0.082 0.000 0.975 175 R CB -0.475 29.765 30.300 -0.100 0.000 0.866 175 R HN 0.177 nan 8.270 nan 0.000 0.446 176 L N 0.679 121.832 121.223 -0.117 0.000 2.109 176 L HA -0.018 4.320 4.340 -0.003 0.000 0.207 176 L C 1.466 178.275 176.870 -0.103 0.000 1.086 176 L CA 1.826 56.590 54.840 -0.126 0.000 0.760 176 L CB -0.294 41.681 42.059 -0.140 0.000 0.910 176 L HN 0.145 nan 8.230 nan 0.000 0.437 177 K N -0.616 119.737 120.400 -0.078 0.000 2.031 177 K HA -0.114 4.204 4.320 -0.003 0.000 0.205 177 K C 1.887 178.449 176.600 -0.063 0.000 1.049 177 K CA 1.538 57.787 56.287 -0.063 0.000 0.939 177 K CB -0.218 32.259 32.500 -0.039 0.000 0.717 177 K HN 0.359 nan 8.250 nan 0.000 0.438 178 E N 1.254 121.421 120.200 -0.055 0.000 2.038 178 E HA -0.235 4.113 4.350 -0.003 0.000 0.195 178 E C 2.054 178.618 176.600 -0.060 0.000 1.000 178 E CA 1.302 57.675 56.400 -0.046 0.000 0.803 178 E CB -0.029 29.647 29.700 -0.039 0.000 0.750 178 E HN 0.047 nan 8.360 nan 0.000 0.448 179 K N 0.953 121.307 120.400 -0.076 0.000 1.991 179 K HA -0.143 4.175 4.320 -0.003 0.000 0.212 179 K C 2.036 178.568 176.600 -0.113 0.000 1.049 179 K CA 1.158 57.394 56.287 -0.086 0.000 0.932 179 K CB -0.660 31.781 32.500 -0.098 0.000 0.717 179 K HN -0.030 nan 8.250 nan 0.000 0.441 180 V N 1.197 121.025 119.914 -0.144 0.000 2.380 180 V HA -0.287 3.831 4.120 -0.003 0.000 0.251 180 V C 2.566 178.524 176.094 -0.228 0.000 1.063 180 V CA 2.286 64.461 62.300 -0.209 0.000 1.055 180 V CB -0.583 31.116 31.823 -0.206 0.000 0.657 180 V HN 0.417 nan 8.190 nan 0.000 0.455 181 R N 0.087 120.492 120.500 -0.158 0.000 2.080 181 R HA -0.203 4.135 4.340 -0.003 0.000 0.236 181 R C 2.332 178.554 176.300 -0.129 0.000 1.137 181 R CA 1.945 57.959 56.100 -0.144 0.000 0.943 181 R CB -0.282 29.994 30.300 -0.039 0.000 0.846 181 R HN 0.468 nan 8.270 nan 0.000 0.431 182 E N 0.656 120.816 120.200 -0.067 0.000 2.118 182 E HA -0.201 4.148 4.350 -0.003 0.000 0.195 182 E C 2.046 178.651 176.600 0.008 0.000 0.992 182 E CA 0.830 57.219 56.400 -0.018 0.000 0.804 182 E CB -0.186 29.510 29.700 -0.008 0.000 0.741 182 E HN 0.308 nan 8.360 nan 0.000 0.458 183 L N 0.270 121.477 121.223 -0.027 0.000 1.970 183 L HA -0.166 4.172 4.340 -0.003 0.000 0.212 183 L C 2.574 179.604 176.870 0.266 0.000 1.071 183 L CA 1.418 56.320 54.840 0.104 0.000 0.751 183 L CB -1.474 40.488 42.059 -0.163 0.000 0.889 183 L HN 0.170 nan 8.230 nan 0.000 0.432 184 L N -0.751 120.401 121.223 -0.119 0.000 2.450 184 L HA -0.172 4.166 4.340 -0.003 0.000 0.224 184 L C 2.263 179.082 176.870 -0.087 0.000 1.149 184 L CA 0.754 55.481 54.840 -0.188 0.000 0.816 184 L CB -0.364 41.121 42.059 -0.956 0.000 0.932 184 L HN 0.332 nan 8.230 nan 0.000 0.449 185 E N -0.695 119.501 120.200 -0.008 0.000 2.340 185 E HA -0.059 4.289 4.350 -0.003 0.000 0.194 185 E C 1.752 178.423 176.600 0.118 0.000 0.996 185 E CA 0.667 57.144 56.400 0.128 0.000 0.869 185 E CB 0.369 30.133 29.700 0.106 0.000 0.835 185 E HN 0.382 nan 8.360 nan 0.000 0.493 186 S N -0.072 115.695 115.700 0.111 0.000 2.593 186 S HA 0.132 4.600 4.470 -0.003 0.000 0.236 186 S C -0.214 174.407 174.600 0.035 0.000 0.991 186 S CA -0.455 57.788 58.200 0.073 0.000 0.963 186 S CB -0.006 63.232 63.200 0.064 0.000 0.865 186 S HN 0.287 nan 8.310 nan 0.000 0.488 187 E N -0.627 119.593 120.200 0.033 0.000 2.393 187 E HA 0.240 4.589 4.350 -0.003 0.000 0.278 187 E C -2.285 174.167 176.600 -0.247 0.000 1.171 187 E CA -1.085 55.225 56.400 -0.150 0.000 0.904 187 E CB -0.350 29.161 29.700 -0.315 0.000 1.309 187 E HN 0.062 nan 8.360 nan 0.000 0.423 188 D N 0.315 120.480 120.400 -0.392 0.000 2.225 188 D HA 0.454 5.092 4.640 -0.003 0.000 0.249 188 D C -0.921 175.012 176.300 -0.613 0.000 1.052 188 D CA 0.130 53.953 54.000 -0.295 0.000 0.909 188 D CB 0.724 41.440 40.800 -0.141 0.000 1.186 188 D HN 0.299 nan 8.370 nan 0.000 0.431 189 W N -0.227 121.062 121.300 -0.017 0.000 3.033 189 W HA 0.286 4.947 4.660 0.002 0.000 0.336 189 W C 0.692 177.199 176.519 -0.020 0.000 1.173 189 W CA -0.648 56.679 57.345 -0.030 0.000 1.185 189 W CB 1.411 30.839 29.460 -0.053 0.000 1.425 189 W HN 0.175 nan 8.180 nan 0.000 0.536 190 D N 0.283 120.819 120.400 0.226 0.000 2.431 190 D HA 0.127 4.765 4.640 -0.003 0.000 0.235 190 D C -0.214 176.144 176.300 0.096 0.000 0.980 190 D CA 0.739 54.819 54.000 0.134 0.000 0.912 190 D CB 1.131 41.996 40.800 0.109 0.000 1.056 190 D HN 0.007 nan 8.370 nan 0.000 0.494 191 L N 1.269 122.511 121.223 0.032 0.000 2.434 191 L HA 0.460 4.798 4.340 -0.003 0.000 0.260 191 L C -1.790 175.023 176.870 -0.095 0.000 0.983 191 L CA -0.677 54.098 54.840 -0.108 0.000 0.820 191 L CB 2.565 44.360 42.059 -0.440 0.000 1.361 191 L HN -0.242 nan 8.230 nan 0.000 0.410 192 V N 5.463 125.330 119.914 -0.079 0.000 2.409 192 V HA 0.484 4.602 4.120 -0.003 0.000 0.290 192 V C -1.166 174.955 176.094 0.045 0.000 1.017 192 V CA -0.362 61.893 62.300 -0.076 0.000 0.841 192 V CB 1.457 33.185 31.823 -0.157 0.000 1.003 192 V HN 0.702 nan 8.190 nan 0.000 0.426 196 G N 6.122 114.888 108.800 -0.056 0.000 2.340 196 G HA2 0.635 4.593 3.960 -0.003 0.000 0.299 196 G HA3 0.635 4.593 3.960 -0.003 0.000 0.299 196 G C -3.522 171.395 174.900 0.028 0.000 1.291 196 G CA -0.141 44.975 45.100 0.027 0.000 0.841 196 G HN 0.720 nan 8.290 nan 0.000 0.500 197 P HA 0.247 nan 4.420 nan 0.000 0.271 197 P C 1.404 178.707 177.300 0.005 0.000 1.218 197 P CA -0.237 62.880 63.100 0.027 0.000 0.780 197 P CB 1.421 33.136 31.700 0.026 0.000 0.901 198 V N 2.993 122.900 119.914 -0.012 0.000 2.278 198 V HA -0.267 3.851 4.120 -0.003 0.000 0.251 198 V C 2.734 178.815 176.094 -0.021 0.000 1.062 198 V CA 2.744 65.029 62.300 -0.025 0.000 1.038 198 V CB -1.918 29.887 31.823 -0.030 0.000 0.646 198 V HN 0.814 nan 8.190 nan 0.000 0.447 199 G N -0.175 108.617 108.800 -0.014 0.000 2.476 199 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.218 199 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.218 199 G C 1.243 176.142 174.900 -0.001 0.000 1.164 199 G CA 1.173 46.267 45.100 -0.010 0.000 0.768 199 G HN 0.517 nan 8.290 nan 0.000 0.560 200 D N 0.328 120.733 120.400 0.008 0.000 2.178 200 D HA -0.062 4.576 4.640 -0.003 0.000 0.201 200 D C 2.760 179.059 176.300 -0.001 0.000 0.980 200 D CA 0.841 54.845 54.000 0.007 0.000 0.842 200 D CB -0.167 40.650 40.800 0.029 0.000 0.948 200 D HN 0.490 nan 8.370 nan 0.000 0.472 201 Q N 0.315 120.111 119.800 -0.006 0.000 2.137 201 Q HA -0.028 4.310 4.340 -0.003 0.000 0.198 201 Q C 2.016 178.040 176.000 0.041 0.000 0.960 201 Q CA 0.711 56.514 55.803 -0.002 0.000 0.847 201 Q CB 0.015 28.733 28.738 -0.034 0.000 0.915 201 Q HN 0.222 nan 8.270 nan 0.000 0.448 202 K N 0.851 121.257 120.400 0.009 0.000 2.103 202 K HA -0.186 4.132 4.320 -0.003 0.000 0.207 202 K C 2.122 178.785 176.600 0.105 0.000 1.048 202 K CA 1.377 57.676 56.287 0.019 0.000 0.930 202 K CB 0.021 32.509 32.500 -0.021 0.000 0.716 202 K HN 0.264 nan 8.250 nan 0.000 0.444 203 Q N 0.095 119.934 119.800 0.065 0.000 2.062 203 Q HA -0.055 4.283 4.340 -0.003 0.000 0.196 203 Q C 2.230 178.267 176.000 0.061 0.000 0.967 203 Q CA 0.978 56.816 55.803 0.059 0.000 0.832 203 Q CB 0.024 28.774 28.738 0.020 0.000 0.899 203 Q HN 0.068 nan 8.270 nan 0.000 0.442 204 V N 1.222 121.159 119.914 0.039 0.000 2.392 204 V HA -0.267 3.851 4.120 -0.003 0.000 0.249 204 V C 1.997 178.108 176.094 0.028 0.000 1.059 204 V CA 1.899 64.200 62.300 0.001 0.000 1.051 204 V CB -0.658 31.146 31.823 -0.033 0.000 0.658 204 V HN 0.329 nan 8.190 nan 0.000 0.455 205 F N 1.298 121.218 119.950 -0.049 0.000 2.126 205 F HA -0.192 4.329 4.527 -0.010 0.000 0.299 205 F C 2.447 178.241 175.800 -0.010 0.000 1.096 205 F CA 1.969 59.949 58.000 -0.032 0.000 1.255 205 F CB -0.177 38.807 39.000 -0.026 0.000 0.997 205 F HN 0.122 nan 8.300 nan 0.000 0.479 206 E N 0.461 120.718 120.200 0.096 0.000 2.085 206 E HA -0.166 4.182 4.350 -0.003 0.000 0.194 206 E C 2.515 179.068 176.600 -0.078 0.000 0.994 206 E CA 1.652 58.056 56.400 0.007 0.000 0.801 206 E CB -0.880 28.879 29.700 0.098 0.000 0.743 206 E HN 0.403 nan 8.360 nan 0.000 0.453 207 V N 1.007 120.895 119.914 -0.044 0.000 2.270 207 V HA -0.174 3.945 4.120 -0.003 0.000 0.245 207 V C 2.529 178.622 176.094 -0.002 0.000 1.043 207 V CA 1.544 63.840 62.300 -0.007 0.000 1.014 207 V CB -0.793 31.014 31.823 -0.027 0.000 0.645 207 V HN 0.118 nan 8.190 nan 0.000 0.447 208 V N 0.258 120.100 119.914 -0.121 0.000 2.392 208 V HA -0.333 3.785 4.120 -0.003 0.000 0.249 208 V C 2.533 178.573 176.094 -0.090 0.000 1.059 208 V CA 2.761 64.977 62.300 -0.140 0.000 1.051 208 V CB -0.537 31.166 31.823 -0.200 0.000 0.658 208 V HN 0.627 nan 8.190 nan 0.000 0.455 209 K N -0.166 120.056 120.400 -0.297 0.000 2.113 209 K HA -0.309 4.009 4.320 -0.003 0.000 0.208 209 K C 2.158 178.693 176.600 -0.109 0.000 1.047 209 K CA 2.309 58.395 56.287 -0.334 0.000 0.928 209 K CB -0.334 31.821 32.500 -0.575 0.000 0.716 209 K HN 0.721 nan 8.250 nan 0.000 0.446 210 E N -0.716 119.468 120.200 -0.027 0.000 2.267 210 E HA -0.200 4.149 4.350 -0.003 0.000 0.197 210 E C 0.524 177.021 176.600 -0.173 0.000 0.998 210 E CA 1.134 57.495 56.400 -0.066 0.000 0.830 210 E CB 0.063 29.745 29.700 -0.031 0.000 0.751 210 E HN 0.427 nan 8.360 nan 0.000 0.491 211 Y N -1.180 119.078 120.300 -0.070 0.000 2.507 211 Y HA 0.317 4.864 4.550 -0.006 0.000 0.254 211 Y C 1.381 177.268 175.900 -0.023 0.000 1.171 211 Y CA 0.181 58.263 58.100 -0.030 0.000 1.238 211 Y CB 0.813 39.270 38.460 -0.005 0.000 1.148 211 Y HN 0.098 nan 8.280 nan 0.000 0.525 212 G N 0.487 109.323 108.800 0.061 0.000 2.187 212 G HA2 -0.290 3.669 3.960 -0.003 0.000 0.261 212 G HA3 -0.290 3.669 3.960 -0.003 0.000 0.261 212 G C -0.066 174.867 174.900 0.056 0.000 1.000 212 G CA 0.434 45.556 45.100 0.036 0.000 0.718 212 G HN 0.162 nan 8.290 nan 0.000 0.519 213 V N 3.030 122.984 119.914 0.067 0.000 2.432 213 V HA 0.385 4.503 4.120 -0.003 0.000 0.271 213 V C -0.281 175.824 176.094 0.019 0.000 1.046 213 V CA -1.117 61.218 62.300 0.058 0.000 0.945 213 V CB 1.195 33.056 31.823 0.063 0.000 0.992 213 V HN 0.330 nan 8.190 nan 0.000 0.471 217 V N 2.673 122.637 119.914 0.082 0.000 2.881 217 V HA 0.289 4.408 4.120 -0.003 0.000 0.316 217 V C -0.226 175.887 176.094 0.032 0.000 1.070 217 V CA -0.763 61.504 62.300 -0.055 0.000 0.976 217 V CB 1.827 33.620 31.823 -0.051 0.000 1.038 217 V HN 0.812 nan 8.190 nan 0.000 0.446 218 D N 3.129 123.502 120.400 -0.045 0.000 2.376 218 D HA 0.077 4.715 4.640 -0.003 0.000 0.278 218 D C -0.337 175.996 176.300 0.055 0.000 1.384 218 D CA 0.067 54.104 54.000 0.062 0.000 1.033 218 D CB 0.540 41.349 40.800 0.015 0.000 1.102 218 D HN 0.098 nan 8.370 nan 0.000 0.530 219 L N 0.000 121.274 121.223 0.085 0.000 2.949 219 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 219 L CA 0.000 54.873 54.840 0.054 0.000 0.813 219 L CB 0.000 42.096 42.059 0.061 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502