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_P 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 0.000 174.863 174.900 -0.062 0.000 0.946 93 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 94 E N 0.840 121.002 120.200 -0.064 0.000 2.007 94 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 94 E C 2.070 178.607 176.600 -0.103 0.000 0.999 94 E CA 1.561 57.911 56.400 -0.084 0.000 0.811 94 E CB -0.115 29.550 29.700 -0.059 0.000 0.762 94 E HN 0.537 nan 8.360 nan 0.000 0.450 95 E N 0.335 120.492 120.200 -0.072 0.000 2.153 95 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 95 E C 1.260 177.815 176.600 -0.075 0.000 0.988 95 E CA 1.046 57.406 56.400 -0.066 0.000 0.811 95 E CB 0.083 29.759 29.700 -0.040 0.000 0.746 95 E HN 0.189 nan 8.360 nan 0.000 0.466 96 D N 0.455 120.815 120.400 -0.067 0.000 2.097 96 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 96 D C 2.059 178.303 176.300 -0.093 0.000 0.989 96 D CA 0.821 54.789 54.000 -0.054 0.000 0.827 96 D CB -0.244 40.539 40.800 -0.028 0.000 0.966 96 D HN 0.232 nan 8.370 nan 0.000 0.456 97 L N 0.147 121.268 121.223 -0.169 0.000 2.083 97 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 97 L C 2.743 179.234 176.870 -0.630 0.000 1.083 97 L CA 0.584 55.201 54.840 -0.373 0.000 0.752 97 L CB -0.315 41.465 42.059 -0.464 0.000 0.899 97 L HN 0.179 nan 8.230 nan 0.000 0.433 98 C N -0.140 118.920 119.300 -0.399 0.000 2.413 98 C HA -0.215 4.245 4.460 -0.000 0.000 0.276 98 C C 3.145 178.098 174.990 -0.062 0.000 1.236 98 C CA 0.947 59.830 59.018 -0.225 0.000 1.735 98 C CB -0.745 26.926 27.740 -0.115 0.000 2.031 98 C HN 0.612 nan 8.230 nan 0.000 0.474 99 A N 0.228 123.019 122.820 -0.049 0.000 1.883 99 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 99 A C 2.444 180.059 177.584 0.051 0.000 1.186 99 A CA 2.558 54.599 52.037 0.005 0.000 0.624 99 A CB -1.273 17.725 19.000 -0.003 0.000 0.822 99 A HN 0.806 nan 8.150 nan 0.000 0.444 100 A N -0.957 121.898 122.820 0.058 0.000 1.883 100 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 100 A C 1.951 179.703 177.584 0.280 0.000 1.186 100 A CA 1.764 53.888 52.037 0.145 0.000 0.624 100 A CB -0.797 18.303 19.000 0.168 0.000 0.822 100 A HN 0.440 nan 8.150 nan 0.000 0.444 101 F N 0.945 120.922 119.950 0.045 0.000 2.095 101 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 101 F C 2.259 178.067 175.800 0.013 0.000 1.104 101 F CA 1.249 59.272 58.000 0.038 0.000 1.232 101 F CB -1.206 37.829 39.000 0.058 0.000 0.987 101 F HN 0.251 nan 8.300 nan 0.000 0.475 102 N N 0.267 119.091 118.700 0.207 0.000 2.166 102 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 102 N C 2.138 177.687 175.510 0.066 0.000 1.019 102 N CA 1.159 54.269 53.050 0.101 0.000 0.856 102 N CB -0.725 37.801 38.487 0.066 0.000 0.993 102 N HN 0.125 nan 8.380 nan 0.000 0.426 103 V N 1.474 121.432 119.914 0.073 0.000 2.358 103 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 103 V C 2.260 178.376 176.094 0.037 0.000 1.047 103 V CA 1.063 63.391 62.300 0.047 0.000 1.035 103 V CB -0.301 31.549 31.823 0.045 0.000 0.658 103 V HN 0.206 nan 8.190 nan 0.000 0.452 104 I N 0.067 120.667 120.570 0.050 0.000 2.163 104 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 104 I C 2.798 178.910 176.117 -0.008 0.000 1.081 104 I CA 1.732 63.041 61.300 0.016 0.000 1.353 104 I CB -0.610 37.392 38.000 0.003 0.000 1.054 104 I HN 0.540 nan 8.210 nan 0.000 0.407 105 C N 1.057 120.349 119.300 -0.014 0.000 2.391 105 C HA -0.272 4.188 4.460 -0.000 0.000 0.276 105 C C 2.217 177.180 174.990 -0.046 0.000 1.217 105 C CA 1.992 60.982 59.018 -0.047 0.000 1.766 105 C CB -1.022 26.696 27.740 -0.036 0.000 2.046 105 C HN 0.515 nan 8.230 nan 0.000 0.475 106 D N -0.748 119.638 120.400 -0.022 0.000 2.328 106 D HA 0.145 4.785 4.640 -0.000 0.000 0.221 106 D C 1.481 177.773 176.300 -0.015 0.000 1.072 106 D CA 0.415 54.401 54.000 -0.023 0.000 0.850 106 D CB -0.234 40.558 40.800 -0.013 0.000 0.922 106 D HN 0.660 nan 8.370 nan 0.000 0.516 107 N N -1.275 117.420 118.700 -0.009 0.000 2.075 107 N HA 0.031 4.771 4.740 -0.000 0.000 0.226 107 N C 1.062 176.575 175.510 0.006 0.000 1.343 107 N CA 0.127 53.176 53.050 -0.001 0.000 0.881 107 N CB 1.519 40.008 38.487 0.004 0.000 1.100 107 N HN 0.003 nan 8.380 nan 0.000 0.495 108 V N 0.755 120.673 119.914 0.007 0.000 2.261 108 V HA 0.126 4.246 4.120 -0.000 0.000 0.235 108 V C 1.933 178.057 176.094 0.050 0.000 1.044 108 V CA 2.101 64.419 62.300 0.031 0.000 1.007 108 V CB -0.893 30.956 31.823 0.044 0.000 0.647 108 V HN 0.460 nan 8.190 nan 0.000 0.462 109 G N -0.024 108.808 108.800 0.053 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 0.983 175.989 174.900 0.177 0.000 1.393 109 G CA 0.716 45.854 45.100 0.063 0.000 1.010 109 G HN 0.361 nan 8.290 nan 0.000 0.579 110 K N 1.602 122.083 120.400 0.135 0.000 2.026 110 K HA 0.053 4.373 4.320 -0.000 0.000 0.208 110 K C 1.223 177.923 176.600 0.167 0.000 1.048 110 K CA 1.912 58.286 56.287 0.146 0.000 0.929 110 K CB -0.218 32.326 32.500 0.075 0.000 0.713 110 K HN 0.648 nan 8.250 nan 0.000 0.439 111 D N -0.103 120.367 120.400 0.117 0.000 2.738 111 D HA -0.033 4.607 4.640 -0.000 0.000 0.246 111 D C 0.966 177.280 176.300 0.023 0.000 1.270 111 D CA -0.457 53.559 54.000 0.026 0.000 0.833 111 D CB -0.532 40.268 40.800 -0.001 0.000 1.040 111 D HN 0.371 nan 8.370 nan 0.000 0.487 112 W N 1.023 122.307 121.300 -0.027 0.000 2.374 112 W HA -0.067 4.593 4.660 -0.000 0.000 0.288 112 W C 1.127 177.625 176.519 -0.034 0.000 1.218 112 W CA 0.151 57.475 57.345 -0.035 0.000 1.245 112 W CB -0.677 28.764 29.460 -0.031 0.000 1.126 112 W HN 0.019 nan 8.180 nan 0.000 0.545 113 R N 0.714 120.640 120.500 -0.957 0.000 2.096 113 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 113 R C 2.513 178.588 176.300 -0.374 0.000 1.127 113 R CA 1.963 57.546 56.100 -0.862 0.000 0.968 113 R CB -0.491 29.285 30.300 -0.874 0.000 0.861 113 R HN 0.095 nan 8.270 nan 0.000 0.440 114 R N 0.626 120.974 120.500 -0.253 0.000 2.091 114 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 114 R C 2.071 178.307 176.300 -0.107 0.000 1.136 114 R CA 1.255 57.269 56.100 -0.144 0.000 0.959 114 R CB -0.299 29.942 30.300 -0.099 0.000 0.856 114 R HN 0.117 nan 8.270 nan 0.000 0.437 115 L N 0.037 121.211 121.223 -0.082 0.000 2.027 115 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 115 L C 2.323 179.151 176.870 -0.070 0.000 1.074 115 L CA 1.946 56.750 54.840 -0.059 0.000 0.745 115 L CB -0.570 41.482 42.059 -0.011 0.000 0.898 115 L HN 0.298 nan 8.230 nan 0.000 0.433 116 A N -0.535 122.253 122.820 -0.054 0.000 1.917 116 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 116 A C 2.403 179.956 177.584 -0.053 0.000 1.182 116 A CA 2.100 54.117 52.037 -0.033 0.000 0.633 116 A CB -0.626 18.352 19.000 -0.037 0.000 0.819 116 A HN 0.450 nan 8.150 nan 0.000 0.448 117 R N -1.094 119.355 120.500 -0.085 0.000 2.081 117 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 117 R C 2.412 178.682 176.300 -0.050 0.000 1.131 117 R CA 1.418 57.477 56.100 -0.067 0.000 0.960 117 R CB -0.258 29.991 30.300 -0.084 0.000 0.856 117 R HN 0.558 nan 8.270 nan 0.000 0.436 118 Q N 0.484 120.247 119.800 -0.062 0.000 2.167 118 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 118 Q C 1.834 177.795 176.000 -0.066 0.000 0.970 118 Q CA 1.052 56.819 55.803 -0.060 0.000 0.855 118 Q CB 0.042 28.738 28.738 -0.070 0.000 0.911 118 Q HN 0.397 nan 8.270 nan 0.000 0.438 119 L N 0.670 121.840 121.223 -0.088 0.000 2.675 119 L HA 0.019 4.359 4.340 -0.000 0.000 0.239 119 L C 0.213 177.124 176.870 0.068 0.000 1.151 119 L CA 0.069 54.852 54.840 -0.095 0.000 0.905 119 L CB -0.262 41.673 42.059 -0.206 0.000 1.057 119 L HN 0.106 nan 8.230 nan 0.000 0.435 120 K N -0.485 119.936 120.400 0.036 0.000 3.077 120 K HA -0.165 4.155 4.320 -0.000 0.000 0.264 120 K C -0.394 176.249 176.600 0.070 0.000 1.008 120 K CA 0.068 56.385 56.287 0.050 0.000 0.740 120 K CB -1.622 30.915 32.500 0.061 0.000 1.273 120 K HN 0.095 nan 8.250 nan 0.000 0.477 121 V N 2.108 122.057 119.914 0.059 0.000 2.408 121 V HA 0.077 4.197 4.120 -0.000 0.000 0.267 121 V C 0.944 177.056 176.094 0.029 0.000 1.047 121 V CA -0.161 62.178 62.300 0.065 0.000 0.937 121 V CB 1.275 33.145 31.823 0.078 0.000 0.999 121 V HN 0.450 nan 8.190 nan 0.000 0.472 122 S N 2.631 118.349 115.700 0.029 0.000 2.566 122 S HA 0.003 4.473 4.470 -0.000 0.000 0.280 122 S C 0.905 175.505 174.600 0.001 0.000 1.343 122 S CA -0.238 57.969 58.200 0.011 0.000 1.036 122 S CB 0.725 63.934 63.200 0.014 0.000 0.866 122 S HN 0.728 nan 8.310 nan 0.000 0.526 123 D N 1.417 121.809 120.400 -0.013 0.000 2.178 123 D HA -0.051 4.589 4.640 -0.000 0.000 0.202 123 D C 1.835 178.130 176.300 -0.010 0.000 0.974 123 D CA 1.418 55.403 54.000 -0.024 0.000 0.841 123 D CB -0.618 40.163 40.800 -0.032 0.000 0.953 123 D HN 0.768 nan 8.370 nan 0.000 0.478 124 T N -0.221 114.332 114.554 -0.002 0.000 2.803 124 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 124 T C 1.915 176.623 174.700 0.013 0.000 1.052 124 T CA 1.235 63.337 62.100 0.004 0.000 1.136 124 T CB 0.072 68.943 68.868 0.005 0.000 0.864 124 T HN 0.020 nan 8.240 nan 0.000 0.467 125 K N 0.657 121.071 120.400 0.022 0.000 2.098 125 K HA 0.293 4.613 4.320 -0.000 0.000 0.203 125 K C 2.019 178.654 176.600 0.059 0.000 1.051 125 K CA 0.505 56.816 56.287 0.039 0.000 0.957 125 K CB -0.285 32.245 32.500 0.051 0.000 0.738 125 K HN 0.292 nan 8.250 nan 0.000 0.447 126 I N 0.856 121.453 120.570 0.045 0.000 2.315 126 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 126 I C 1.289 177.445 176.117 0.064 0.000 1.117 126 I CA 1.233 62.565 61.300 0.052 0.000 1.404 126 I CB -0.243 37.720 38.000 -0.062 0.000 1.071 126 I HN 0.159 nan 8.210 nan 0.000 0.419 127 D N 0.597 121.014 120.400 0.027 0.000 2.104 127 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 127 D C 2.396 178.724 176.300 0.046 0.000 0.994 127 D CA 1.885 55.903 54.000 0.030 0.000 0.830 127 D CB -0.100 40.706 40.800 0.009 0.000 0.959 127 D HN 0.341 nan 8.370 nan 0.000 0.452 128 S N -0.286 115.436 115.700 0.036 0.000 2.406 128 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 128 S C 2.147 176.752 174.600 0.009 0.000 1.020 128 S CA 0.381 58.588 58.200 0.012 0.000 0.965 128 S CB -0.479 62.720 63.200 -0.001 0.000 0.798 128 S HN 0.262 nan 8.310 nan 0.000 0.488 129 I N 1.591 122.211 120.570 0.083 0.000 2.394 129 I HA -0.113 4.057 4.170 -0.000 0.000 0.251 129 I C 2.860 179.071 176.117 0.157 0.000 1.136 129 I CA 1.558 62.931 61.300 0.123 0.000 1.425 129 I CB -0.335 37.834 38.000 0.281 0.000 1.079 129 I HN 0.347 nan 8.210 nan 0.000 0.425 130 E N 1.185 121.524 120.200 0.231 0.000 2.153 130 E HA -0.224 4.125 4.350 -0.000 0.000 0.194 130 E C 1.649 178.305 176.600 0.093 0.000 0.988 130 E CA 1.364 57.896 56.400 0.221 0.000 0.811 130 E CB 0.092 29.915 29.700 0.205 0.000 0.746 130 E HN 0.368 nan 8.360 nan 0.000 0.466 131 D N -0.478 119.943 120.400 0.036 0.000 2.091 131 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 131 D C 2.029 178.283 176.300 -0.076 0.000 0.980 131 D CA 1.094 55.087 54.000 -0.013 0.000 0.831 131 D CB -0.303 40.483 40.800 -0.023 0.000 0.987 131 D HN 0.050 nan 8.370 nan 0.000 0.460 132 R N 0.050 120.438 120.500 -0.187 0.000 2.120 132 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 132 R C 0.251 176.260 176.300 -0.485 0.000 1.123 132 R CA 1.274 57.102 56.100 -0.454 0.000 0.975 132 R CB -0.397 29.459 30.300 -0.740 0.000 0.866 132 R HN 0.275 nan 8.270 nan 0.000 0.446 133 Y N -0.498 119.792 120.300 -0.018 0.000 2.490 133 Y HA 0.338 4.888 4.550 -0.000 0.000 0.346 133 Y C -1.837 174.033 175.900 -0.051 0.000 1.023 133 Y CA -2.187 55.884 58.100 -0.048 0.000 1.142 133 Y CB 1.887 40.292 38.460 -0.092 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 1.447 178.772 177.300 0.042 0.000 1.156 134 P CA 0.966 64.103 63.100 0.062 0.000 0.787 134 P CB 0.495 32.223 31.700 0.046 0.000 0.802 135 R N -0.198 120.329 120.500 0.044 0.000 2.056 135 R HA 0.016 4.356 4.340 -0.000 0.000 0.227 135 R C 0.665 176.953 176.300 -0.020 0.000 1.149 135 R CA 1.022 57.130 56.100 0.014 0.000 0.937 135 R CB -0.222 30.088 30.300 0.016 0.000 0.835 135 R HN 0.027 nan 8.270 nan 0.000 0.430 136 N N 0.490 119.160 118.700 -0.050 0.000 2.424 136 N HA 0.109 4.848 4.740 -0.000 0.000 0.271 136 N C 0.341 175.748 175.510 -0.172 0.000 0.985 136 N CA -0.134 52.854 53.050 -0.103 0.000 0.921 136 N CB 1.735 40.147 38.487 -0.124 0.000 1.149 136 N HN 0.072 nan 8.380 nan 0.000 0.492 137 L N 1.789 122.907 121.223 -0.174 0.000 2.079 137 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 137 L C 2.392 179.050 176.870 -0.352 0.000 1.081 137 L CA 1.543 56.212 54.840 -0.285 0.000 0.752 137 L CB -0.846 41.108 42.059 -0.174 0.000 0.896 137 L HN 0.666 nan 8.230 nan 0.000 0.433 138 T N -2.642 111.771 114.554 -0.235 0.000 2.867 138 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 138 T C 1.603 176.147 174.700 -0.260 0.000 1.057 138 T CA 1.209 63.182 62.100 -0.211 0.000 1.136 138 T CB -0.440 68.344 68.868 -0.140 0.000 0.874 138 T HN 0.635 nan 8.240 nan 0.000 0.466 139 E N 1.170 121.187 120.200 -0.304 0.000 2.216 139 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 139 E C 2.372 178.727 176.600 -0.409 0.000 0.988 139 E CA 0.255 56.409 56.400 -0.410 0.000 0.834 139 E CB -0.197 29.173 29.700 -0.551 0.000 0.772 139 E HN 0.415 nan 8.360 nan 0.000 0.479 140 R N 0.564 120.818 120.500 -0.410 0.000 2.075 140 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 140 R C 2.451 178.423 176.300 -0.547 0.000 1.126 140 R CA 1.393 57.176 56.100 -0.527 0.000 0.963 140 R CB -0.192 29.445 30.300 -1.105 0.000 0.858 140 R HN 0.063 nan 8.270 nan 0.000 0.435 141 V N 0.878 120.476 119.914 -0.527 0.000 2.343 141 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 141 V C 2.392 178.386 176.094 -0.167 0.000 1.051 141 V CA 2.148 64.302 62.300 -0.243 0.000 1.036 141 V CB -0.555 31.156 31.823 -0.186 0.000 0.654 141 V HN 0.342 nan 8.190 nan 0.000 0.451 142 R N 0.466 120.852 120.500 -0.189 0.000 2.073 142 R HA -0.236 4.104 4.340 -0.000 0.000 0.234 142 R C 2.283 178.520 176.300 -0.106 0.000 1.134 142 R CA 2.153 58.154 56.100 -0.164 0.000 0.952 142 R CB -0.341 29.886 30.300 -0.121 0.000 0.850 142 R HN 0.491 nan 8.270 nan 0.000 0.433 143 E N 0.399 120.580 120.200 -0.031 0.000 2.153 143 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 143 E C 1.775 178.429 176.600 0.089 0.000 0.988 143 E CA 1.844 58.297 56.400 0.088 0.000 0.811 143 E CB 0.002 29.853 29.700 0.252 0.000 0.746 143 E HN 0.514 nan 8.360 nan 0.000 0.466 144 S N 0.239 115.991 115.700 0.086 0.000 2.370 144 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 144 S C 2.061 176.701 174.600 0.067 0.000 1.033 144 S CA 1.423 59.700 58.200 0.129 0.000 1.011 144 S CB -0.631 62.702 63.200 0.220 0.000 0.852 144 S HN 0.281 nan 8.310 nan 0.000 0.457 145 L N 0.774 121.942 121.223 -0.092 0.000 2.072 145 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 145 L C 3.119 180.018 176.870 0.048 0.000 1.079 145 L CA 1.081 55.785 54.840 -0.227 0.000 0.752 145 L CB -0.504 40.932 42.059 -1.038 0.000 0.906 145 L HN 0.215 nan 8.230 nan 0.000 0.436 146 R N 0.418 120.945 120.500 0.044 0.000 2.096 146 R HA -0.176 4.164 4.340 -0.000 0.000 0.240 146 R C 2.296 178.705 176.300 0.183 0.000 1.139 146 R CA 1.729 57.950 56.100 0.202 0.000 0.952 146 R CB -0.601 29.793 30.300 0.157 0.000 0.854 146 R HN 0.347 nan 8.270 nan 0.000 0.436 147 I N -0.773 119.890 120.570 0.156 0.000 2.208 147 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 147 I C 2.373 178.588 176.117 0.164 0.000 1.097 147 I CA 1.418 62.800 61.300 0.137 0.000 1.363 147 I CB -0.392 37.687 38.000 0.131 0.000 1.051 147 I HN 0.340 nan 8.210 nan 0.000 0.413 148 W N 2.341 123.670 121.300 0.048 0.000 2.358 148 W HA -0.236 4.424 4.660 0.000 0.000 0.303 148 W C 2.519 179.095 176.519 0.096 0.000 1.208 148 W CA 1.681 59.060 57.345 0.057 0.000 1.274 148 W CB -0.150 29.337 29.460 0.044 0.000 1.138 148 W HN -0.082 nan 8.180 nan 0.000 0.515 149 K N 0.157 120.504 120.400 -0.089 0.000 2.057 149 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 149 K C 1.593 178.055 176.600 -0.231 0.000 1.050 149 K CA 1.745 57.831 56.287 -0.335 0.000 0.935 149 K CB -0.416 32.120 32.500 0.060 0.000 0.715 149 K HN 0.088 nan 8.250 nan 0.000 0.439 150 N N 0.078 118.732 118.700 -0.078 0.000 2.453 150 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 150 N C 1.361 176.821 175.510 -0.083 0.000 1.041 150 N CA 0.994 54.010 53.050 -0.057 0.000 0.900 150 N CB -0.250 38.238 38.487 0.002 0.000 0.961 150 N HN 0.145 nan 8.380 nan 0.000 0.443 151 T N -0.131 114.353 114.554 -0.116 0.000 3.014 151 T HA 0.070 4.420 4.350 -0.000 0.000 0.263 151 T C -0.316 174.297 174.700 -0.144 0.000 1.078 151 T CA 0.723 62.767 62.100 -0.094 0.000 1.135 151 T CB 0.113 68.962 68.868 -0.032 0.000 0.895 151 T HN 0.213 nan 8.240 nan 0.000 0.480 152 E N 0.591 120.633 120.200 -0.263 0.000 2.460 152 E HA 0.268 4.618 4.350 -0.000 0.000 0.249 152 E C 0.267 176.728 176.600 -0.231 0.000 0.962 152 E CA -0.268 55.996 56.400 -0.227 0.000 0.787 152 E CB 1.582 31.132 29.700 -0.251 0.000 1.341 152 E HN 0.125 nan 8.360 nan 0.000 0.407 153 K N 1.677 121.992 120.400 -0.143 0.000 2.001 153 K HA -0.252 4.068 4.320 -0.000 0.000 0.214 153 K C 1.795 178.331 176.600 -0.106 0.000 1.050 153 K CA 2.046 58.264 56.287 -0.115 0.000 0.934 153 K CB 0.111 32.568 32.500 -0.071 0.000 0.718 153 K HN 0.517 nan 8.250 nan 0.000 0.443 154 E N -0.197 119.958 120.200 -0.075 0.000 2.318 154 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 154 E C 1.497 178.080 176.600 -0.029 0.000 0.998 154 E CA 0.614 56.987 56.400 -0.046 0.000 0.859 154 E CB 0.057 29.742 29.700 -0.024 0.000 0.812 154 E HN 0.107 nan 8.360 nan 0.000 0.492 155 N N 0.958 119.634 118.700 -0.041 0.000 2.280 155 N HA 0.114 4.854 4.740 -0.000 0.000 0.192 155 N C -0.393 175.152 175.510 0.058 0.000 1.109 155 N CA 0.264 53.333 53.050 0.033 0.000 0.855 155 N CB 0.816 39.320 38.487 0.028 0.000 0.974 155 N HN 0.205 nan 8.380 nan 0.000 0.482 156 A N 1.058 123.791 122.820 -0.145 0.000 2.906 156 A HA 0.192 4.512 4.320 -0.000 0.000 0.289 156 A C 0.538 178.181 177.584 0.099 0.000 1.675 156 A CA -0.037 51.790 52.037 -0.351 0.000 1.372 156 A CB -0.647 17.831 19.000 -0.871 0.000 1.091 156 A HN 0.143 nan 8.150 nan 0.000 0.579 157 T N 0.648 115.448 114.554 0.409 0.000 2.925 157 T HA 0.348 4.698 4.350 -0.000 0.000 0.285 157 T C 1.302 176.229 174.700 0.379 0.000 1.021 157 T CA -0.335 61.944 62.100 0.298 0.000 1.042 157 T CB 1.084 70.037 68.868 0.142 0.000 1.037 157 T HN 0.252 nan 8.240 nan 0.000 0.481 158 V N 3.818 123.861 119.914 0.215 0.000 2.407 158 V HA -0.089 4.031 4.120 -0.000 0.000 0.248 158 V C 2.970 179.124 176.094 0.099 0.000 1.055 158 V CA 2.357 64.754 62.300 0.163 0.000 1.049 158 V CB -1.365 30.512 31.823 0.090 0.000 0.662 158 V HN 1.026 nan 8.190 nan 0.000 0.455 159 A N -0.666 122.176 122.820 0.036 0.000 1.917 159 A HA -0.326 3.994 4.320 -0.000 0.000 0.219 159 A C 1.991 179.562 177.584 -0.021 0.000 1.182 159 A CA 2.516 54.528 52.037 -0.041 0.000 0.633 159 A CB -0.901 18.016 19.000 -0.138 0.000 0.819 159 A HN 0.735 nan 8.150 nan 0.000 0.448 160 H N -1.176 117.965 119.070 0.119 0.000 2.395 160 H HA 0.081 4.637 4.556 -0.000 0.000 0.299 160 H C 1.972 177.286 175.328 -0.022 0.000 1.070 160 H CA 1.046 57.157 56.048 0.105 0.000 1.356 160 H CB -0.082 29.830 29.762 0.249 0.000 1.401 160 H HN 0.383 nan 8.280 nan 0.000 0.524 161 L N -0.164 121.087 121.223 0.046 0.000 2.042 161 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 161 L C 2.249 179.071 176.870 -0.079 0.000 1.076 161 L CA 0.914 55.653 54.840 -0.168 0.000 0.749 161 L CB -0.229 41.774 42.059 -0.094 0.000 0.893 161 L HN 0.172 nan 8.230 nan 0.000 0.432 162 V N -0.402 119.506 119.914 -0.010 0.000 2.427 162 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 162 V C 2.539 178.630 176.094 -0.006 0.000 1.051 162 V CA 1.836 64.132 62.300 -0.007 0.000 1.048 162 V CB -1.192 30.633 31.823 0.005 0.000 0.666 162 V HN 0.588 nan 8.190 nan 0.000 0.456 163 G N -0.150 108.659 108.800 0.016 0.000 2.459 163 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 163 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 163 G C 1.816 176.714 174.900 -0.003 0.000 1.183 163 G CA 1.209 46.325 45.100 0.027 0.000 0.776 163 G HN 0.594 nan 8.290 nan 0.000 0.552 164 A N 0.881 123.682 122.820 -0.033 0.000 1.869 164 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 164 A C 2.492 180.037 177.584 -0.066 0.000 1.203 164 A CA 1.807 53.796 52.037 -0.079 0.000 0.638 164 A CB -0.702 18.192 19.000 -0.176 0.000 0.831 164 A HN 0.377 nan 8.150 nan 0.000 0.450 165 L N -1.380 119.804 121.223 -0.066 0.000 2.013 165 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 165 L C 2.905 179.758 176.870 -0.028 0.000 1.073 165 L CA 1.953 56.766 54.840 -0.045 0.000 0.753 165 L CB -0.587 41.450 42.059 -0.036 0.000 0.890 165 L HN 0.385 nan 8.230 nan 0.000 0.432 166 R N -0.322 120.167 120.500 -0.020 0.000 2.115 166 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 166 R C 2.403 178.696 176.300 -0.012 0.000 1.111 166 R CA 1.431 57.524 56.100 -0.011 0.000 0.976 166 R CB -0.258 30.039 30.300 -0.005 0.000 0.870 166 R HN 0.383 nan 8.270 nan 0.000 0.445 167 S N 0.439 116.130 115.700 -0.015 0.000 2.447 167 S HA -0.094 4.376 4.470 -0.000 0.000 0.233 167 S C 1.852 176.440 174.600 -0.021 0.000 1.006 167 S CA 1.023 59.214 58.200 -0.015 0.000 0.957 167 S CB -0.190 63.000 63.200 -0.017 0.000 0.773 167 S HN 0.528 nan 8.310 nan 0.000 0.507 168 C N 1.078 120.363 119.300 -0.026 0.000 2.589 168 C HA 0.428 4.888 4.460 -0.000 0.000 0.307 168 C C 0.646 175.625 174.990 -0.019 0.000 1.328 168 C CA -0.930 58.072 59.018 -0.027 0.000 1.742 168 C CB -1.347 26.372 27.740 -0.035 0.000 2.037 168 C HN 0.421 nan 8.230 nan 0.000 0.592 169 Q N 0.003 119.794 119.800 -0.015 0.000 2.480 169 Q HA -0.198 4.142 4.340 -0.000 0.000 0.265 169 Q C 0.169 176.165 176.000 -0.008 0.000 1.072 169 Q CA 1.134 56.931 55.803 -0.010 0.000 1.018 169 Q CB -1.354 27.379 28.738 -0.009 0.000 1.433 169 Q HN 0.795 nan 8.270 nan 0.000 0.513 170 M N 0.203 119.797 119.600 -0.010 0.000 3.568 170 M HA 0.117 4.597 4.480 -0.000 0.000 0.213 170 M C 0.957 177.254 176.300 -0.006 0.000 1.256 170 M CA -0.011 55.285 55.300 -0.007 0.000 1.418 170 M CB -0.129 32.466 32.600 -0.009 0.000 1.102 170 M HN 0.087 nan 8.290 nan 0.000 0.599 171 N N 0.832 119.530 118.700 -0.004 0.000 2.171 171 N HA -0.020 4.720 4.740 -0.000 0.000 0.184 171 N C 1.705 177.215 175.510 -0.001 0.000 1.021 171 N CA 1.181 54.230 53.050 -0.003 0.000 0.854 171 N CB 0.113 38.599 38.487 -0.002 0.000 0.994 171 N HN 0.475 nan 8.380 nan 0.000 0.426 172 L N 0.846 122.069 121.223 0.001 0.000 2.079 172 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 172 L C 2.271 179.143 176.870 0.003 0.000 1.081 172 L CA 0.797 55.638 54.840 0.002 0.000 0.752 172 L CB -0.400 41.660 42.059 0.003 0.000 0.896 172 L HN -0.034 nan 8.230 nan 0.000 0.433 173 V N -0.199 119.716 119.914 0.003 0.000 2.358 173 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 173 V C 2.745 178.841 176.094 0.004 0.000 1.047 173 V CA 1.638 63.940 62.300 0.004 0.000 1.035 173 V CB -0.829 30.995 31.823 0.003 0.000 0.658 173 V HN 0.465 nan 8.190 nan 0.000 0.452 174 A N 0.209 123.030 122.820 0.000 0.000 1.883 174 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 174 A C 1.994 179.581 177.584 0.004 0.000 1.186 174 A CA 2.166 54.203 52.037 0.000 0.000 0.624 174 A CB -0.731 18.267 19.000 -0.004 0.000 0.822 174 A HN 0.543 nan 8.150 nan 0.000 0.444 175 D N -0.406 119.996 120.400 0.004 0.000 2.106 175 D HA -0.169 4.471 4.640 -0.000 0.000 0.191 175 D C 1.826 178.130 176.300 0.007 0.000 0.997 175 D CA 1.537 55.540 54.000 0.004 0.000 0.834 175 D CB -0.563 40.239 40.800 0.003 0.000 0.956 175 D HN 0.329 nan 8.370 nan 0.000 0.448 176 L N 0.720 121.948 121.223 0.008 0.000 2.046 176 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 176 L C 2.294 179.173 176.870 0.015 0.000 1.077 176 L CA 1.175 56.021 54.840 0.010 0.000 0.747 176 L CB -0.476 41.590 42.059 0.011 0.000 0.896 176 L HN -0.119 nan 8.230 nan 0.000 0.432 177 V N -0.542 119.383 119.914 0.018 0.000 2.343 177 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 177 V C 2.572 178.679 176.094 0.021 0.000 1.051 177 V CA 1.919 64.235 62.300 0.026 0.000 1.036 177 V CB -0.634 31.208 31.823 0.033 0.000 0.654 177 V HN 0.545 nan 8.190 nan 0.000 0.451 178 Q N -0.608 119.201 119.800 0.015 0.000 2.050 178 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 178 Q C 2.409 178.414 176.000 0.009 0.000 0.980 178 Q CA 1.539 57.349 55.803 0.011 0.000 0.840 178 Q CB -0.201 28.541 28.738 0.007 0.000 0.898 178 Q HN 0.600 nan 8.270 nan 0.000 0.424 179 E N 0.079 120.285 120.200 0.009 0.000 2.110 179 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 179 E C 2.154 178.759 176.600 0.008 0.000 0.988 179 E CA 0.784 57.188 56.400 0.007 0.000 0.804 179 E CB -0.196 29.508 29.700 0.006 0.000 0.745 179 E HN 0.168 nan 8.360 nan 0.000 0.458 180 V N 1.272 121.192 119.914 0.011 0.000 2.358 180 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 180 V C 2.539 178.639 176.094 0.009 0.000 1.047 180 V CA 1.815 64.121 62.300 0.011 0.000 1.035 180 V CB -0.476 31.356 31.823 0.015 0.000 0.658 180 V HN 0.197 nan 8.190 nan 0.000 0.452 181 Q N 0.464 120.271 119.800 0.012 0.000 2.124 181 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 181 Q C 2.141 178.145 176.000 0.005 0.000 0.977 181 Q CA 2.222 58.031 55.803 0.010 0.000 0.850 181 Q CB -0.443 28.304 28.738 0.015 0.000 0.901 181 Q HN 0.660 nan 8.270 nan 0.000 0.429 182 Q N -0.418 119.385 119.800 0.005 0.000 2.079 182 Q HA 0.006 4.346 4.340 -0.000 0.000 0.200 182 Q C 1.853 177.854 176.000 0.002 0.000 0.974 182 Q CA 1.940 57.745 55.803 0.003 0.000 0.840 182 Q CB -0.711 28.029 28.738 0.003 0.000 0.898 182 Q HN 0.417 nan 8.270 nan 0.000 0.430 183 A N 0.695 123.517 122.820 0.003 0.000 1.883 183 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 183 A C 2.145 179.729 177.584 0.000 0.000 1.186 183 A CA 1.804 53.842 52.037 0.002 0.000 0.624 183 A CB -0.587 18.415 19.000 0.002 0.000 0.822 183 A HN 0.447 nan 8.150 nan 0.000 0.444 184 R N -0.426 120.075 120.500 0.000 0.000 2.096 184 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 184 R C 1.554 177.852 176.300 -0.003 0.000 1.127 184 R CA 1.393 57.492 56.100 -0.002 0.000 0.968 184 R CB -0.424 29.874 30.300 -0.003 0.000 0.861 184 R HN 0.483 nan 8.270 nan 0.000 0.440 185 D N 0.648 121.047 120.400 -0.002 0.000 2.221 185 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 185 D C 1.628 177.927 176.300 -0.002 0.000 0.982 185 D CA 1.092 55.091 54.000 -0.002 0.000 0.857 185 D CB 0.023 40.822 40.800 -0.001 0.000 0.934 185 D HN 0.250 nan 8.370 nan 0.000 0.475 186 L N 0.104 121.326 121.223 -0.002 0.000 2.558 186 L HA 0.050 4.390 4.340 -0.000 0.000 0.225 186 L C 2.119 178.988 176.870 -0.002 0.000 1.128 186 L CA 0.280 55.119 54.840 -0.001 0.000 0.868 186 L CB 0.029 42.087 42.059 -0.001 0.000 1.006 186 L HN -0.075 nan 8.230 nan 0.000 0.454 187 Q N -0.430 119.368 119.800 -0.002 0.000 2.259 187 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 187 Q C 1.670 177.668 176.000 -0.003 0.000 0.938 187 Q CA 0.746 56.547 55.803 -0.003 0.000 0.872 187 Q CB 0.019 28.755 28.738 -0.003 0.000 0.971 187 Q HN 0.387 nan 8.270 nan 0.000 0.494 188 N N 1.286 119.984 118.700 -0.004 0.000 2.096 188 N HA -0.250 4.490 4.740 -0.000 0.000 0.195 188 N C 1.801 177.309 175.510 -0.004 0.000 1.017 188 N CA 1.401 54.448 53.050 -0.005 0.000 0.870 188 N CB 0.073 38.557 38.487 -0.005 0.000 1.024 188 N HN 0.026 nan 8.380 nan 0.000 0.434 189 R N -0.089 120.409 120.500 -0.003 0.000 2.062 189 R HA 0.064 4.404 4.340 -0.000 0.000 0.229 189 R C 1.887 178.185 176.300 -0.003 0.000 1.128 189 R CA 1.562 57.661 56.100 -0.003 0.000 0.960 189 R CB -0.564 29.735 30.300 -0.002 0.000 0.855 189 R HN 0.261 nan 8.270 nan 0.000 0.432 190 S N -0.381 115.317 115.700 -0.002 0.000 2.345 190 S HA 0.080 4.550 4.470 -0.000 0.000 0.219 190 S C 1.093 175.691 174.600 -0.002 0.000 1.031 190 S CA 0.955 59.153 58.200 -0.002 0.000 0.984 190 S CB -0.211 62.988 63.200 -0.002 0.000 0.874 190 S HN 0.554 nan 8.310 nan 0.000 0.451 191 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 -0.003 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925