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_B 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 0.000 174.855 174.900 -0.075 0.000 0.946 93 G CA 0.000 45.070 45.100 -0.051 0.000 0.502 94 E N 0.817 120.973 120.200 -0.073 0.000 2.007 94 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 94 E C 2.079 178.614 176.600 -0.109 0.000 0.999 94 E CA 1.599 57.945 56.400 -0.091 0.000 0.811 94 E CB -0.120 29.542 29.700 -0.064 0.000 0.762 94 E HN 0.544 nan 8.360 nan 0.000 0.450 95 E N 0.318 120.472 120.200 -0.077 0.000 2.153 95 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 95 E C 1.278 177.830 176.600 -0.081 0.000 0.988 95 E CA 1.053 57.411 56.400 -0.071 0.000 0.811 95 E CB 0.087 29.761 29.700 -0.044 0.000 0.746 95 E HN 0.189 nan 8.360 nan 0.000 0.466 96 D N 0.457 120.812 120.400 -0.075 0.000 2.097 96 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 96 D C 2.073 178.308 176.300 -0.107 0.000 0.989 96 D CA 0.847 54.809 54.000 -0.063 0.000 0.827 96 D CB -0.236 40.540 40.800 -0.039 0.000 0.966 96 D HN 0.240 nan 8.370 nan 0.000 0.456 97 L N 0.184 121.294 121.223 -0.187 0.000 2.083 97 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 97 L C 2.770 179.245 176.870 -0.659 0.000 1.083 97 L CA 0.601 55.198 54.840 -0.405 0.000 0.752 97 L CB -0.320 41.441 42.059 -0.496 0.000 0.899 97 L HN 0.176 nan 8.230 nan 0.000 0.433 98 C N -0.149 118.907 119.300 -0.407 0.000 2.413 98 C HA -0.207 4.253 4.460 -0.000 0.000 0.276 98 C C 3.144 178.095 174.990 -0.066 0.000 1.236 98 C CA 0.917 59.799 59.018 -0.226 0.000 1.735 98 C CB -0.749 26.922 27.740 -0.115 0.000 2.031 98 C HN 0.609 nan 8.230 nan 0.000 0.474 99 A N 0.266 123.053 122.820 -0.054 0.000 1.865 99 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 99 A C 2.452 180.064 177.584 0.046 0.000 1.191 99 A CA 2.554 54.591 52.037 0.000 0.000 0.623 99 A CB -1.281 17.714 19.000 -0.008 0.000 0.826 99 A HN 0.813 nan 8.150 nan 0.000 0.444 100 A N -0.987 121.863 122.820 0.050 0.000 1.883 100 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 100 A C 1.948 179.699 177.584 0.278 0.000 1.186 100 A CA 1.754 53.874 52.037 0.139 0.000 0.624 100 A CB -0.787 18.308 19.000 0.158 0.000 0.822 100 A HN 0.442 nan 8.150 nan 0.000 0.444 101 F N 0.920 120.895 119.950 0.041 0.000 2.126 101 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 101 F C 2.244 178.051 175.800 0.012 0.000 1.096 101 F CA 1.177 59.198 58.000 0.035 0.000 1.255 101 F CB -1.178 37.855 39.000 0.056 0.000 0.997 101 F HN 0.250 nan 8.300 nan 0.000 0.479 102 N N 0.245 119.067 118.700 0.204 0.000 2.166 102 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 102 N C 2.162 177.711 175.510 0.066 0.000 1.019 102 N CA 1.091 54.201 53.050 0.100 0.000 0.856 102 N CB -0.704 37.822 38.487 0.065 0.000 0.993 102 N HN 0.118 nan 8.380 nan 0.000 0.426 103 V N 1.511 121.468 119.914 0.073 0.000 2.307 103 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 103 V C 2.257 178.374 176.094 0.038 0.000 1.045 103 V CA 1.076 63.404 62.300 0.047 0.000 1.024 103 V CB -0.290 31.560 31.823 0.046 0.000 0.651 103 V HN 0.208 nan 8.190 nan 0.000 0.449 104 I N -0.840 119.760 120.570 0.051 0.000 2.163 104 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 104 I C 2.657 178.770 176.117 -0.006 0.000 1.081 104 I CA 1.432 62.743 61.300 0.018 0.000 1.353 104 I CB -0.540 37.463 38.000 0.005 0.000 1.054 104 I HN 0.344 nan 8.210 nan 0.000 0.407 105 C N 0.628 119.921 119.300 -0.011 0.000 2.391 105 C HA -0.264 4.196 4.460 -0.000 0.000 0.276 105 C C 2.269 177.233 174.990 -0.043 0.000 1.217 105 C CA 1.610 60.602 59.018 -0.044 0.000 1.766 105 C CB -1.026 26.692 27.740 -0.036 0.000 2.046 105 C HN 0.508 nan 8.230 nan 0.000 0.475 106 D N -0.883 119.505 120.400 -0.021 0.000 2.339 106 D HA 0.043 4.683 4.640 -0.000 0.000 0.217 106 D C 1.365 177.657 176.300 -0.014 0.000 1.050 106 D CA 0.466 54.453 54.000 -0.022 0.000 0.856 106 D CB -0.067 40.726 40.800 -0.012 0.000 0.922 106 D HN 0.421 nan 8.370 nan 0.000 0.518 107 N N -1.363 117.332 118.700 -0.008 0.000 2.129 107 N HA 0.050 4.790 4.740 -0.000 0.000 0.222 107 N C 1.189 176.703 175.510 0.006 0.000 1.303 107 N CA 0.102 53.152 53.050 -0.000 0.000 0.897 107 N CB 1.072 39.562 38.487 0.004 0.000 1.093 107 N HN 0.011 nan 8.380 nan 0.000 0.501 108 V N 0.451 120.370 119.914 0.008 0.000 2.261 108 V HA 0.198 4.318 4.120 -0.000 0.000 0.235 108 V C 1.962 178.085 176.094 0.049 0.000 1.044 108 V CA 1.988 64.306 62.300 0.030 0.000 1.007 108 V CB -0.962 30.887 31.823 0.044 0.000 0.647 108 V HN 0.436 nan 8.190 nan 0.000 0.462 109 G N 0.051 108.882 108.800 0.051 0.000 3.031 109 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.289 109 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.289 109 G C 0.965 175.965 174.900 0.167 0.000 1.393 109 G CA 0.713 45.847 45.100 0.057 0.000 1.010 109 G HN 0.368 nan 8.290 nan 0.000 0.579 110 K N 1.687 122.165 120.400 0.130 0.000 2.057 110 K HA 0.087 4.407 4.320 -0.000 0.000 0.207 110 K C 1.256 177.959 176.600 0.172 0.000 1.049 110 K CA 1.914 58.288 56.287 0.145 0.000 0.931 110 K CB -0.222 32.323 32.500 0.075 0.000 0.714 110 K HN 0.675 nan 8.250 nan 0.000 0.440 111 D N 0.001 120.473 120.400 0.120 0.000 2.738 111 D HA -0.026 4.614 4.640 -0.000 0.000 0.246 111 D C 0.958 177.275 176.300 0.028 0.000 1.270 111 D CA -0.499 53.520 54.000 0.032 0.000 0.833 111 D CB -0.415 40.385 40.800 -0.000 0.000 1.040 111 D HN 0.363 nan 8.370 nan 0.000 0.487 112 W N 1.107 122.391 121.300 -0.028 0.000 2.374 112 W HA -0.073 4.587 4.660 -0.000 0.000 0.288 112 W C 1.128 177.625 176.519 -0.035 0.000 1.218 112 W CA 0.178 57.501 57.345 -0.036 0.000 1.245 112 W CB -0.636 28.805 29.460 -0.032 0.000 1.126 112 W HN 0.023 nan 8.180 nan 0.000 0.545 113 R N 0.716 120.622 120.500 -0.989 0.000 2.096 113 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 113 R C 2.496 178.561 176.300 -0.391 0.000 1.127 113 R CA 1.989 57.555 56.100 -0.890 0.000 0.968 113 R CB -0.503 29.279 30.300 -0.863 0.000 0.861 113 R HN 0.090 nan 8.270 nan 0.000 0.440 114 R N 0.755 121.098 120.500 -0.262 0.000 2.091 114 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 114 R C 2.130 178.360 176.300 -0.117 0.000 1.136 114 R CA 1.295 57.304 56.100 -0.151 0.000 0.959 114 R CB -0.343 29.896 30.300 -0.103 0.000 0.856 114 R HN 0.140 nan 8.270 nan 0.000 0.437 115 L N 0.058 121.226 121.223 -0.093 0.000 2.027 115 L HA -0.009 4.331 4.340 -0.000 0.000 0.206 115 L C 2.246 179.067 176.870 -0.081 0.000 1.074 115 L CA 2.017 56.816 54.840 -0.069 0.000 0.745 115 L CB -0.619 41.426 42.059 -0.023 0.000 0.898 115 L HN 0.274 nan 8.230 nan 0.000 0.433 116 A N -0.350 122.428 122.820 -0.070 0.000 1.917 116 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 116 A C 2.419 179.966 177.584 -0.062 0.000 1.182 116 A CA 2.135 54.144 52.037 -0.047 0.000 0.633 116 A CB -0.652 18.309 19.000 -0.065 0.000 0.819 116 A HN 0.502 nan 8.150 nan 0.000 0.448 117 R N -0.981 119.462 120.500 -0.096 0.000 2.081 117 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 117 R C 2.384 178.650 176.300 -0.057 0.000 1.131 117 R CA 1.454 57.509 56.100 -0.075 0.000 0.960 117 R CB -0.252 29.993 30.300 -0.092 0.000 0.856 117 R HN 0.585 nan 8.270 nan 0.000 0.436 118 Q N 0.425 120.182 119.800 -0.072 0.000 2.224 118 Q HA -0.073 4.267 4.340 -0.000 0.000 0.203 118 Q C 1.808 177.764 176.000 -0.075 0.000 0.970 118 Q CA 0.968 56.728 55.803 -0.072 0.000 0.865 118 Q CB 0.069 28.757 28.738 -0.084 0.000 0.922 118 Q HN 0.396 nan 8.270 nan 0.000 0.445 119 L N 0.700 121.869 121.223 -0.090 0.000 2.675 119 L HA 0.011 4.351 4.340 -0.000 0.000 0.239 119 L C 0.041 176.964 176.870 0.089 0.000 1.151 119 L CA -0.009 54.781 54.840 -0.083 0.000 0.905 119 L CB -0.274 41.664 42.059 -0.200 0.000 1.057 119 L HN 0.049 nan 8.230 nan 0.000 0.435 120 K N -0.800 119.628 120.400 0.046 0.000 3.035 120 K HA -0.162 4.158 4.320 -0.000 0.000 0.262 120 K C -0.442 176.207 176.600 0.081 0.000 1.024 120 K CA 0.240 56.564 56.287 0.062 0.000 0.748 120 K CB -1.791 30.757 32.500 0.079 0.000 1.247 120 K HN 0.079 nan 8.250 nan 0.000 0.482 121 V N 1.933 121.886 119.914 0.066 0.000 2.408 121 V HA 0.120 4.240 4.120 -0.000 0.000 0.267 121 V C 0.904 177.016 176.094 0.031 0.000 1.047 121 V CA -0.180 62.162 62.300 0.070 0.000 0.937 121 V CB 1.204 33.075 31.823 0.080 0.000 0.999 121 V HN 0.460 nan 8.190 nan 0.000 0.472 122 S N 2.696 118.416 115.700 0.033 0.000 2.566 122 S HA 0.009 4.479 4.470 -0.000 0.000 0.280 122 S C 0.895 175.495 174.600 0.001 0.000 1.343 122 S CA -0.312 57.896 58.200 0.013 0.000 1.036 122 S CB 0.728 63.938 63.200 0.018 0.000 0.866 122 S HN 0.725 nan 8.310 nan 0.000 0.526 123 D N 1.424 121.816 120.400 -0.014 0.000 2.178 123 D HA -0.052 4.588 4.640 -0.000 0.000 0.202 123 D C 1.844 178.138 176.300 -0.010 0.000 0.974 123 D CA 1.388 55.372 54.000 -0.026 0.000 0.841 123 D CB -0.619 40.161 40.800 -0.033 0.000 0.953 123 D HN 0.766 nan 8.370 nan 0.000 0.478 124 T N -0.133 114.420 114.554 -0.001 0.000 2.803 124 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 124 T C 1.921 176.629 174.700 0.014 0.000 1.052 124 T CA 1.226 63.329 62.100 0.005 0.000 1.136 124 T CB 0.088 68.959 68.868 0.006 0.000 0.864 124 T HN 0.014 nan 8.240 nan 0.000 0.467 125 K N 0.671 121.084 120.400 0.023 0.000 2.098 125 K HA 0.295 4.615 4.320 -0.000 0.000 0.203 125 K C 2.031 178.666 176.600 0.059 0.000 1.051 125 K CA 0.513 56.825 56.287 0.041 0.000 0.957 125 K CB -0.309 32.224 32.500 0.054 0.000 0.738 125 K HN 0.285 nan 8.250 nan 0.000 0.447 126 I N 1.000 121.595 120.570 0.042 0.000 2.286 126 I HA -0.272 3.897 4.170 -0.000 0.000 0.248 126 I C 1.402 177.554 176.117 0.059 0.000 1.115 126 I CA 1.158 62.484 61.300 0.043 0.000 1.392 126 I CB -0.234 37.721 38.000 -0.075 0.000 1.065 126 I HN 0.190 nan 8.210 nan 0.000 0.418 127 D N 0.612 121.027 120.400 0.025 0.000 2.104 127 D HA -0.166 4.473 4.640 -0.000 0.000 0.194 127 D C 2.409 178.737 176.300 0.045 0.000 0.994 127 D CA 1.945 55.962 54.000 0.029 0.000 0.830 127 D CB -0.136 40.669 40.800 0.009 0.000 0.959 127 D HN 0.354 nan 8.370 nan 0.000 0.452 128 S N -0.138 115.583 115.700 0.035 0.000 2.402 128 S HA -0.060 4.410 4.470 -0.000 0.000 0.229 128 S C 2.258 176.861 174.600 0.006 0.000 1.021 128 S CA 0.382 58.588 58.200 0.010 0.000 0.974 128 S CB -0.492 62.708 63.200 -0.000 0.000 0.800 128 S HN 0.262 nan 8.310 nan 0.000 0.484 129 I N 1.594 122.213 120.570 0.082 0.000 2.394 129 I HA -0.110 4.060 4.170 -0.000 0.000 0.251 129 I C 2.865 179.075 176.117 0.154 0.000 1.136 129 I CA 1.573 62.949 61.300 0.125 0.000 1.425 129 I CB -0.337 37.841 38.000 0.295 0.000 1.079 129 I HN 0.342 nan 8.210 nan 0.000 0.425 130 E N 1.425 121.761 120.200 0.227 0.000 2.153 130 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 130 E C 1.622 178.272 176.600 0.084 0.000 0.988 130 E CA 1.769 58.297 56.400 0.214 0.000 0.811 130 E CB -0.041 29.781 29.700 0.203 0.000 0.746 130 E HN 0.622 nan 8.360 nan 0.000 0.466 131 D N -0.364 120.052 120.400 0.027 0.000 2.120 131 D HA -0.180 4.460 4.640 -0.000 0.000 0.202 131 D C 2.079 178.324 176.300 -0.091 0.000 0.972 131 D CA 1.154 55.142 54.000 -0.020 0.000 0.837 131 D CB -0.515 40.273 40.800 -0.019 0.000 0.989 131 D HN 0.132 nan 8.370 nan 0.000 0.469 132 R N -1.117 119.257 120.500 -0.211 0.000 2.120 132 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 132 R C 0.291 176.270 176.300 -0.534 0.000 1.123 132 R CA 0.968 56.771 56.100 -0.494 0.000 0.975 132 R CB -0.110 29.683 30.300 -0.844 0.000 0.866 132 R HN 0.324 nan 8.270 nan 0.000 0.446 133 Y N -0.629 119.660 120.300 -0.017 0.000 2.490 133 Y HA 0.311 4.861 4.550 0.000 0.000 0.346 133 Y C -1.848 174.020 175.900 -0.053 0.000 1.023 133 Y CA -2.072 55.999 58.100 -0.049 0.000 1.142 133 Y CB 1.800 40.206 38.460 -0.091 0.000 1.126 133 Y HN 0.123 nan 8.280 nan 0.000 0.647 134 P HA -0.095 nan 4.420 nan 0.000 0.225 134 P C 1.443 178.765 177.300 0.038 0.000 1.156 134 P CA 0.966 64.099 63.100 0.055 0.000 0.787 134 P CB 0.517 32.242 31.700 0.041 0.000 0.802 135 R N 0.180 120.704 120.500 0.041 0.000 2.060 135 R HA 0.033 4.373 4.340 -0.000 0.000 0.225 135 R C 0.683 176.971 176.300 -0.020 0.000 1.155 135 R CA 1.044 57.152 56.100 0.013 0.000 0.930 135 R CB -0.181 30.129 30.300 0.016 0.000 0.829 135 R HN 0.082 nan 8.270 nan 0.000 0.433 136 N N 1.316 119.988 118.700 -0.046 0.000 2.425 136 N HA 0.069 4.809 4.740 -0.000 0.000 0.268 136 N C 0.447 175.857 175.510 -0.167 0.000 0.991 136 N CA -0.106 52.885 53.050 -0.098 0.000 0.931 136 N CB 1.853 40.270 38.487 -0.116 0.000 1.130 136 N HN 0.099 nan 8.380 nan 0.000 0.493 137 L N 1.757 122.876 121.223 -0.174 0.000 2.079 137 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 137 L C 2.615 179.276 176.870 -0.348 0.000 1.081 137 L CA 1.547 56.215 54.840 -0.287 0.000 0.752 137 L CB -0.865 41.086 42.059 -0.180 0.000 0.896 137 L HN 0.639 nan 8.230 nan 0.000 0.433 138 T N -3.522 110.894 114.554 -0.230 0.000 2.867 138 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 138 T C 1.739 176.290 174.700 -0.249 0.000 1.057 138 T CA 1.289 63.266 62.100 -0.204 0.000 1.136 138 T CB -0.335 68.453 68.868 -0.135 0.000 0.874 138 T HN 0.440 nan 8.240 nan 0.000 0.466 139 E N 0.959 120.987 120.200 -0.287 0.000 2.152 139 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 139 E C 2.530 178.902 176.600 -0.380 0.000 0.983 139 E CA 0.396 56.567 56.400 -0.382 0.000 0.818 139 E CB 0.025 29.427 29.700 -0.496 0.000 0.758 139 E HN 0.490 nan 8.360 nan 0.000 0.467 140 R N 0.016 120.277 120.500 -0.398 0.000 2.075 140 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 140 R C 2.442 178.420 176.300 -0.536 0.000 1.126 140 R CA 1.251 57.039 56.100 -0.520 0.000 0.963 140 R CB -0.252 29.391 30.300 -1.095 0.000 0.858 140 R HN 0.116 nan 8.270 nan 0.000 0.435 141 V N 1.149 120.755 119.914 -0.514 0.000 2.287 141 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 141 V C 2.513 178.515 176.094 -0.153 0.000 1.053 141 V CA 1.855 64.019 62.300 -0.226 0.000 1.027 141 V CB -0.608 31.110 31.823 -0.175 0.000 0.646 141 V HN 0.322 nan 8.190 nan 0.000 0.447 142 R N 0.018 120.410 120.500 -0.180 0.000 2.073 142 R HA -0.240 4.100 4.340 -0.000 0.000 0.234 142 R C 2.390 178.629 176.300 -0.102 0.000 1.134 142 R CA 2.106 58.112 56.100 -0.157 0.000 0.952 142 R CB -0.232 29.996 30.300 -0.121 0.000 0.850 142 R HN 0.529 nan 8.270 nan 0.000 0.433 143 E N 0.296 120.477 120.200 -0.032 0.000 2.110 143 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 143 E C 1.732 178.390 176.600 0.096 0.000 0.988 143 E CA 1.910 58.362 56.400 0.087 0.000 0.804 143 E CB 0.013 29.862 29.700 0.249 0.000 0.745 143 E HN 0.431 nan 8.360 nan 0.000 0.458 144 S N 0.343 116.103 115.700 0.099 0.000 2.370 144 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 144 S C 2.059 176.703 174.600 0.074 0.000 1.033 144 S CA 1.428 59.712 58.200 0.141 0.000 1.011 144 S CB -0.614 62.729 63.200 0.238 0.000 0.852 144 S HN 0.280 nan 8.310 nan 0.000 0.457 145 L N 0.825 121.996 121.223 -0.086 0.000 2.056 145 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 145 L C 3.035 179.933 176.870 0.047 0.000 1.078 145 L CA 1.275 55.979 54.840 -0.227 0.000 0.749 145 L CB -0.515 40.923 42.059 -1.035 0.000 0.901 145 L HN 0.241 nan 8.230 nan 0.000 0.433 146 R N 0.737 121.263 120.500 0.043 0.000 2.083 146 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 146 R C 2.337 178.748 176.300 0.186 0.000 1.137 146 R CA 1.666 57.886 56.100 0.199 0.000 0.951 146 R CB -0.310 30.084 30.300 0.157 0.000 0.851 146 R HN 0.278 nan 8.270 nan 0.000 0.434 147 I N -0.764 119.903 120.570 0.161 0.000 2.208 147 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 147 I C 2.193 178.414 176.117 0.174 0.000 1.097 147 I CA 1.454 62.840 61.300 0.145 0.000 1.363 147 I CB -0.400 37.683 38.000 0.139 0.000 1.051 147 I HN 0.416 nan 8.210 nan 0.000 0.413 148 W N 2.366 123.700 121.300 0.057 0.000 2.358 148 W HA -0.242 4.418 4.660 -0.000 0.000 0.303 148 W C 2.532 179.118 176.519 0.113 0.000 1.208 148 W CA 1.726 59.114 57.345 0.072 0.000 1.274 148 W CB -0.147 29.348 29.460 0.058 0.000 1.138 148 W HN -0.076 nan 8.180 nan 0.000 0.515 149 K N 0.157 120.519 120.400 -0.063 0.000 2.057 149 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 149 K C 1.632 178.102 176.600 -0.217 0.000 1.050 149 K CA 1.752 57.852 56.287 -0.311 0.000 0.935 149 K CB -0.420 32.131 32.500 0.085 0.000 0.715 149 K HN 0.076 nan 8.250 nan 0.000 0.439 150 N N 0.103 118.763 118.700 -0.067 0.000 2.381 150 N HA -0.102 4.638 4.740 -0.000 0.000 0.182 150 N C 1.396 176.863 175.510 -0.073 0.000 1.025 150 N CA 1.055 54.077 53.050 -0.047 0.000 0.888 150 N CB -0.294 38.199 38.487 0.010 0.000 0.965 150 N HN 0.164 nan 8.380 nan 0.000 0.438 151 T N -0.037 114.455 114.554 -0.103 0.000 3.043 151 T HA 0.044 4.394 4.350 -0.000 0.000 0.263 151 T C -0.468 174.158 174.700 -0.124 0.000 1.094 151 T CA 0.682 62.735 62.100 -0.077 0.000 1.127 151 T CB 0.116 68.977 68.868 -0.012 0.000 0.905 151 T HN 0.215 nan 8.240 nan 0.000 0.490 152 E N 0.528 120.582 120.200 -0.243 0.000 2.460 152 E HA 0.320 4.670 4.350 -0.000 0.000 0.249 152 E C 0.301 176.768 176.600 -0.222 0.000 0.962 152 E CA -0.285 55.994 56.400 -0.203 0.000 0.787 152 E CB 1.563 31.147 29.700 -0.192 0.000 1.341 152 E HN 0.092 nan 8.360 nan 0.000 0.407 153 K N 1.730 122.047 120.400 -0.138 0.000 2.001 153 K HA -0.258 4.062 4.320 -0.000 0.000 0.214 153 K C 1.793 178.324 176.600 -0.115 0.000 1.050 153 K CA 1.985 58.203 56.287 -0.116 0.000 0.934 153 K CB 0.163 32.620 32.500 -0.071 0.000 0.718 153 K HN 0.564 nan 8.250 nan 0.000 0.443 154 E N 0.162 120.310 120.200 -0.087 0.000 2.250 154 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 154 E C 1.354 177.910 176.600 -0.072 0.000 0.986 154 E CA 0.848 57.207 56.400 -0.069 0.000 0.849 154 E CB 0.079 29.753 29.700 -0.044 0.000 0.797 154 E HN 0.096 nan 8.360 nan 0.000 0.482 155 N N 0.804 119.457 118.700 -0.077 0.000 2.230 155 N HA 0.118 4.858 4.740 -0.000 0.000 0.202 155 N C -0.537 174.946 175.510 -0.045 0.000 1.119 155 N CA 0.276 53.302 53.050 -0.039 0.000 0.851 155 N CB 0.772 39.280 38.487 0.035 0.000 0.990 155 N HN 0.237 nan 8.380 nan 0.000 0.497 156 A N 0.650 123.349 122.820 -0.203 0.000 2.899 156 A HA 0.258 4.578 4.320 -0.000 0.000 0.287 156 A C 0.509 178.098 177.584 0.009 0.000 1.715 156 A CA -0.140 51.657 52.037 -0.401 0.000 1.393 156 A CB -0.932 17.552 19.000 -0.860 0.000 1.070 156 A HN 0.249 nan 8.150 nan 0.000 0.587 157 T N 0.576 115.266 114.554 0.227 0.000 2.925 157 T HA 0.350 4.700 4.350 -0.000 0.000 0.285 157 T C 1.299 176.180 174.700 0.302 0.000 1.021 157 T CA -0.326 61.863 62.100 0.149 0.000 1.042 157 T CB 1.074 69.897 68.868 -0.074 0.000 1.037 157 T HN 0.255 nan 8.240 nan 0.000 0.481 158 V N 3.780 123.801 119.914 0.179 0.000 2.407 158 V HA -0.080 4.040 4.120 -0.000 0.000 0.248 158 V C 2.984 179.150 176.094 0.120 0.000 1.055 158 V CA 2.310 64.703 62.300 0.155 0.000 1.049 158 V CB -1.395 30.480 31.823 0.086 0.000 0.662 158 V HN 1.024 nan 8.190 nan 0.000 0.455 159 A N -0.825 122.044 122.820 0.081 0.000 1.892 159 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 159 A C 2.042 179.731 177.584 0.175 0.000 1.188 159 A CA 2.407 54.492 52.037 0.080 0.000 0.631 159 A CB -0.929 18.083 19.000 0.021 0.000 0.822 159 A HN 0.740 nan 8.150 nan 0.000 0.447 160 H N -1.278 117.865 119.070 0.121 0.000 2.428 160 H HA 0.064 4.620 4.556 -0.000 0.000 0.296 160 H C 2.035 177.355 175.328 -0.014 0.000 1.062 160 H CA 0.782 56.896 56.048 0.110 0.000 1.350 160 H CB -0.046 29.867 29.762 0.252 0.000 1.403 160 H HN 0.378 nan 8.280 nan 0.000 0.533 161 L N 0.133 121.393 121.223 0.061 0.000 2.042 161 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 161 L C 2.372 179.198 176.870 -0.073 0.000 1.076 161 L CA 0.863 55.604 54.840 -0.166 0.000 0.749 161 L CB -0.181 41.818 42.059 -0.099 0.000 0.893 161 L HN 0.146 nan 8.230 nan 0.000 0.432 162 V N -0.386 119.533 119.914 0.009 0.000 2.427 162 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 162 V C 2.550 178.647 176.094 0.004 0.000 1.051 162 V CA 1.822 64.129 62.300 0.011 0.000 1.048 162 V CB -1.186 30.657 31.823 0.033 0.000 0.666 162 V HN 0.582 nan 8.190 nan 0.000 0.456 163 G N -0.130 108.685 108.800 0.026 0.000 2.459 163 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 163 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 163 G C 1.814 176.693 174.900 -0.035 0.000 1.183 163 G CA 1.188 46.292 45.100 0.008 0.000 0.776 163 G HN 0.591 nan 8.290 nan 0.000 0.552 164 A N 0.893 123.671 122.820 -0.070 0.000 1.869 164 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 164 A C 2.488 180.022 177.584 -0.084 0.000 1.203 164 A CA 1.789 53.761 52.037 -0.109 0.000 0.638 164 A CB -0.692 18.188 19.000 -0.199 0.000 0.831 164 A HN 0.374 nan 8.150 nan 0.000 0.450 165 L N -1.398 119.779 121.223 -0.076 0.000 2.013 165 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 165 L C 2.908 179.757 176.870 -0.034 0.000 1.073 165 L CA 1.897 56.706 54.840 -0.052 0.000 0.753 165 L CB -0.579 41.457 42.059 -0.038 0.000 0.890 165 L HN 0.383 nan 8.230 nan 0.000 0.432 166 R N -0.259 120.225 120.500 -0.026 0.000 2.115 166 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 166 R C 2.397 178.684 176.300 -0.021 0.000 1.111 166 R CA 1.473 57.562 56.100 -0.017 0.000 0.976 166 R CB -0.248 30.047 30.300 -0.008 0.000 0.870 166 R HN 0.399 nan 8.270 nan 0.000 0.445 167 S N 0.349 116.031 115.700 -0.029 0.000 2.481 167 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 167 S C 1.832 176.412 174.600 -0.033 0.000 0.996 167 S CA 0.884 59.065 58.200 -0.031 0.000 0.942 167 S CB -0.200 62.977 63.200 -0.038 0.000 0.768 167 S HN 0.504 nan 8.310 nan 0.000 0.520 168 C N 1.065 120.343 119.300 -0.036 0.000 2.688 168 C HA 0.428 4.888 4.460 -0.000 0.000 0.297 168 C C 0.679 175.654 174.990 -0.025 0.000 1.308 168 C CA -0.928 58.069 59.018 -0.035 0.000 1.726 168 C CB -1.349 26.366 27.740 -0.042 0.000 1.982 168 C HN 0.429 nan 8.230 nan 0.000 0.604 169 Q N -0.073 119.715 119.800 -0.020 0.000 2.480 169 Q HA -0.228 4.112 4.340 -0.000 0.000 0.265 169 Q C 0.082 176.076 176.000 -0.011 0.000 1.072 169 Q CA 1.248 57.043 55.803 -0.014 0.000 1.018 169 Q CB -1.678 27.052 28.738 -0.013 0.000 1.433 169 Q HN 0.852 nan 8.270 nan 0.000 0.513 170 M N 0.100 119.692 119.600 -0.013 0.000 3.568 170 M HA 0.138 4.618 4.480 -0.000 0.000 0.213 170 M C 1.008 177.304 176.300 -0.007 0.000 1.256 170 M CA -0.166 55.129 55.300 -0.008 0.000 1.418 170 M CB -0.005 32.588 32.600 -0.011 0.000 1.102 170 M HN 0.053 nan 8.290 nan 0.000 0.599 171 N N 1.000 119.698 118.700 -0.004 0.000 2.135 171 N HA -0.029 4.711 4.740 -0.000 0.000 0.186 171 N C 1.667 177.178 175.510 0.001 0.000 1.027 171 N CA 1.270 54.318 53.050 -0.002 0.000 0.849 171 N CB 0.056 38.542 38.487 -0.002 0.000 1.002 171 N HN 0.503 nan 8.380 nan 0.000 0.425 172 L N 0.907 122.131 121.223 0.001 0.000 2.079 172 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 172 L C 2.279 179.152 176.870 0.005 0.000 1.081 172 L CA 0.865 55.707 54.840 0.003 0.000 0.752 172 L CB -0.447 41.614 42.059 0.003 0.000 0.896 172 L HN -0.024 nan 8.230 nan 0.000 0.433 173 V N -0.118 119.798 119.914 0.004 0.000 2.379 173 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 173 V C 2.752 178.850 176.094 0.006 0.000 1.044 173 V CA 1.633 63.936 62.300 0.005 0.000 1.036 173 V CB -0.749 31.076 31.823 0.003 0.000 0.664 173 V HN 0.463 nan 8.190 nan 0.000 0.453 174 A N 0.207 123.028 122.820 0.003 0.000 1.883 174 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 174 A C 1.990 179.580 177.584 0.010 0.000 1.186 174 A CA 2.187 54.226 52.037 0.005 0.000 0.624 174 A CB -0.746 18.254 19.000 0.001 0.000 0.822 174 A HN 0.544 nan 8.150 nan 0.000 0.444 175 D N -0.401 120.004 120.400 0.008 0.000 2.106 175 D HA -0.169 4.471 4.640 -0.000 0.000 0.191 175 D C 1.824 178.131 176.300 0.011 0.000 0.997 175 D CA 1.527 55.532 54.000 0.009 0.000 0.834 175 D CB -0.584 40.221 40.800 0.007 0.000 0.956 175 D HN 0.324 nan 8.370 nan 0.000 0.448 176 L N 0.743 121.973 121.223 0.011 0.000 2.046 176 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 176 L C 2.278 179.159 176.870 0.018 0.000 1.077 176 L CA 1.208 56.056 54.840 0.013 0.000 0.747 176 L CB -0.518 41.548 42.059 0.012 0.000 0.896 176 L HN -0.114 nan 8.230 nan 0.000 0.432 177 V N -0.534 119.393 119.914 0.022 0.000 2.343 177 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 177 V C 2.582 178.692 176.094 0.026 0.000 1.051 177 V CA 1.880 64.198 62.300 0.030 0.000 1.036 177 V CB -0.624 31.221 31.823 0.037 0.000 0.654 177 V HN 0.546 nan 8.190 nan 0.000 0.451 178 Q N -0.585 119.228 119.800 0.022 0.000 2.050 178 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 178 Q C 2.405 178.414 176.000 0.016 0.000 0.980 178 Q CA 1.526 57.341 55.803 0.020 0.000 0.840 178 Q CB -0.191 28.557 28.738 0.017 0.000 0.898 178 Q HN 0.610 nan 8.270 nan 0.000 0.424 179 E N 0.083 120.292 120.200 0.014 0.000 2.110 179 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 179 E C 2.151 178.758 176.600 0.011 0.000 0.988 179 E CA 0.747 57.153 56.400 0.011 0.000 0.804 179 E CB -0.185 29.520 29.700 0.009 0.000 0.745 179 E HN 0.162 nan 8.360 nan 0.000 0.458 180 V N 1.298 121.220 119.914 0.013 0.000 2.358 180 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 180 V C 2.553 178.653 176.094 0.010 0.000 1.047 180 V CA 1.811 64.118 62.300 0.012 0.000 1.035 180 V CB -0.441 31.392 31.823 0.016 0.000 0.658 180 V HN 0.198 nan 8.190 nan 0.000 0.452 181 Q N 0.398 120.207 119.800 0.014 0.000 2.084 181 Q HA -0.264 4.076 4.340 -0.000 0.000 0.202 181 Q C 2.149 178.153 176.000 0.008 0.000 0.978 181 Q CA 2.289 58.099 55.803 0.011 0.000 0.844 181 Q CB -0.439 28.309 28.738 0.018 0.000 0.898 181 Q HN 0.652 nan 8.270 nan 0.000 0.426 182 Q N -0.406 119.400 119.800 0.009 0.000 2.079 182 Q HA -0.008 4.332 4.340 -0.000 0.000 0.200 182 Q C 1.858 177.861 176.000 0.004 0.000 0.974 182 Q CA 1.980 57.787 55.803 0.006 0.000 0.840 182 Q CB -0.735 28.007 28.738 0.007 0.000 0.898 182 Q HN 0.426 nan 8.270 nan 0.000 0.430 183 A N 0.666 123.489 122.820 0.004 0.000 1.883 183 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 183 A C 2.146 179.730 177.584 0.001 0.000 1.186 183 A CA 1.793 53.832 52.037 0.003 0.000 0.624 183 A CB -0.577 18.425 19.000 0.004 0.000 0.822 183 A HN 0.446 nan 8.150 nan 0.000 0.444 184 R N -0.443 120.057 120.500 0.001 0.000 2.096 184 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 184 R C 1.523 177.821 176.300 -0.003 0.000 1.127 184 R CA 1.365 57.463 56.100 -0.002 0.000 0.968 184 R CB -0.412 29.886 30.300 -0.004 0.000 0.861 184 R HN 0.476 nan 8.270 nan 0.000 0.440 185 D N 0.659 121.058 120.400 -0.002 0.000 2.221 185 D HA -0.133 4.507 4.640 -0.000 0.000 0.204 185 D C 1.626 177.925 176.300 -0.002 0.000 0.982 185 D CA 1.080 55.079 54.000 -0.002 0.000 0.857 185 D CB 0.031 40.830 40.800 -0.001 0.000 0.934 185 D HN 0.247 nan 8.370 nan 0.000 0.475 186 L N 0.104 121.326 121.223 -0.001 0.000 2.558 186 L HA 0.049 4.389 4.340 -0.000 0.000 0.225 186 L C 2.120 178.989 176.870 -0.002 0.000 1.128 186 L CA 0.290 55.130 54.840 -0.001 0.000 0.868 186 L CB 0.034 42.093 42.059 0.000 0.000 1.006 186 L HN -0.070 nan 8.230 nan 0.000 0.454 187 Q N -0.505 119.294 119.800 -0.003 0.000 2.259 187 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 187 Q C 1.644 177.641 176.000 -0.004 0.000 0.938 187 Q CA 0.640 56.441 55.803 -0.003 0.000 0.872 187 Q CB 0.026 28.762 28.738 -0.004 0.000 0.971 187 Q HN 0.355 nan 8.270 nan 0.000 0.494 188 N N 1.295 119.992 118.700 -0.005 0.000 2.096 188 N HA -0.242 4.498 4.740 -0.000 0.000 0.195 188 N C 1.751 177.258 175.510 -0.005 0.000 1.017 188 N CA 1.368 54.415 53.050 -0.006 0.000 0.870 188 N CB 0.053 38.536 38.487 -0.007 0.000 1.024 188 N HN 0.029 nan 8.380 nan 0.000 0.434 189 R N -0.161 120.337 120.500 -0.004 0.000 2.057 189 R HA 0.048 4.388 4.340 -0.000 0.000 0.229 189 R C 2.181 178.479 176.300 -0.003 0.000 1.136 189 R CA 1.380 57.478 56.100 -0.003 0.000 0.952 189 R CB -0.946 29.352 30.300 -0.003 0.000 0.848 189 R HN 0.242 nan 8.270 nan 0.000 0.430 190 S N -0.678 115.020 115.700 -0.003 0.000 2.348 190 S HA 0.093 4.563 4.470 -0.000 0.000 0.219 190 S C 0.929 175.528 174.600 -0.003 0.000 1.033 190 S CA 0.934 59.133 58.200 -0.002 0.000 0.974 190 S CB -0.227 62.971 63.200 -0.002 0.000 0.868 190 S HN 0.555 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