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_F 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 0.000 174.871 174.900 -0.048 0.000 0.946 93 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 94 E N 1.221 121.396 120.200 -0.041 0.000 2.007 94 E HA 0.043 4.393 4.350 0.000 0.000 0.194 94 E C 2.159 178.717 176.600 -0.069 0.000 0.999 94 E CA 1.724 58.097 56.400 -0.046 0.000 0.811 94 E CB -0.156 29.530 29.700 -0.023 0.000 0.762 94 E HN 0.592 nan 8.360 nan 0.000 0.450 95 E N 0.570 120.740 120.200 -0.051 0.000 2.153 95 E HA -0.188 4.162 4.350 0.000 0.000 0.194 95 E C 1.558 178.112 176.600 -0.077 0.000 0.988 95 E CA 1.050 57.418 56.400 -0.052 0.000 0.811 95 E CB -0.080 29.601 29.700 -0.031 0.000 0.746 95 E HN 0.239 nan 8.360 nan 0.000 0.466 96 D N 0.856 121.210 120.400 -0.077 0.000 2.097 96 D HA -0.133 4.507 4.640 0.000 0.000 0.195 96 D C 2.043 178.252 176.300 -0.152 0.000 0.989 96 D CA 0.784 54.734 54.000 -0.083 0.000 0.827 96 D CB -0.207 40.560 40.800 -0.054 0.000 0.966 96 D HN 0.140 nan 8.370 nan 0.000 0.456 97 L N 0.210 121.296 121.223 -0.229 0.000 2.083 97 L HA -0.177 4.163 4.340 0.000 0.000 0.209 97 L C 2.569 178.942 176.870 -0.829 0.000 1.083 97 L CA 0.630 55.161 54.840 -0.514 0.000 0.752 97 L CB -0.242 41.520 42.059 -0.494 0.000 0.899 97 L HN 0.164 nan 8.230 nan 0.000 0.433 98 C N -0.367 118.678 119.300 -0.426 0.000 2.413 98 C HA -0.200 4.261 4.460 0.000 0.000 0.277 98 C C 3.126 178.061 174.990 -0.092 0.000 1.228 98 C CA 0.835 59.738 59.018 -0.191 0.000 1.731 98 C CB -1.042 26.666 27.740 -0.052 0.000 2.042 98 C HN 0.641 nan 8.230 nan 0.000 0.468 99 A N 0.572 123.338 122.820 -0.091 0.000 1.883 99 A HA -0.039 4.281 4.320 0.000 0.000 0.217 99 A C 2.375 179.949 177.584 -0.017 0.000 1.186 99 A CA 2.454 54.469 52.037 -0.036 0.000 0.624 99 A CB -1.067 17.911 19.000 -0.037 0.000 0.822 99 A HN 0.618 nan 8.150 nan 0.000 0.444 100 A N -0.910 121.872 122.820 -0.064 0.000 1.883 100 A HA -0.022 4.298 4.320 0.000 0.000 0.217 100 A C 1.943 179.609 177.584 0.136 0.000 1.186 100 A CA 1.726 53.762 52.037 -0.001 0.000 0.624 100 A CB -0.783 18.192 19.000 -0.042 0.000 0.822 100 A HN 0.440 nan 8.150 nan 0.000 0.444 101 F N 1.000 120.967 119.950 0.028 0.000 2.095 101 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 101 F C 2.217 178.018 175.800 0.001 0.000 1.104 101 F CA 1.263 59.274 58.000 0.019 0.000 1.232 101 F CB -1.330 37.694 39.000 0.039 0.000 0.987 101 F HN 0.248 nan 8.300 nan 0.000 0.475 102 N N 0.358 119.179 118.700 0.202 0.000 2.149 102 N HA -0.138 4.602 4.740 0.000 0.000 0.188 102 N C 2.122 177.671 175.510 0.065 0.000 1.019 102 N CA 1.258 54.367 53.050 0.100 0.000 0.857 102 N CB -0.849 37.677 38.487 0.064 0.000 0.997 102 N HN 0.126 nan 8.380 nan 0.000 0.426 103 V N 1.308 121.261 119.914 0.065 0.000 2.307 103 V HA -0.133 3.987 4.120 0.000 0.000 0.245 103 V C 2.220 178.339 176.094 0.041 0.000 1.045 103 V CA 1.163 63.488 62.300 0.042 0.000 1.024 103 V CB -0.391 31.452 31.823 0.033 0.000 0.651 103 V HN 0.197 nan 8.190 nan 0.000 0.449 104 I N -0.718 119.890 120.570 0.063 0.000 2.202 104 I HA -0.252 3.918 4.170 0.000 0.000 0.242 104 I C 2.653 178.782 176.117 0.021 0.000 1.091 104 I CA 1.419 62.746 61.300 0.044 0.000 1.368 104 I CB -0.562 37.474 38.000 0.059 0.000 1.058 104 I HN 0.326 nan 8.210 nan 0.000 0.410 105 C N 0.541 119.851 119.300 0.018 0.000 2.391 105 C HA -0.259 4.201 4.460 0.000 0.000 0.276 105 C C 2.324 177.298 174.990 -0.027 0.000 1.217 105 C CA 1.582 60.586 59.018 -0.023 0.000 1.766 105 C CB -0.987 26.737 27.740 -0.027 0.000 2.046 105 C HN 0.520 nan 8.230 nan 0.000 0.475 106 D N -0.987 119.407 120.400 -0.009 0.000 2.339 106 D HA 0.042 4.682 4.640 0.000 0.000 0.217 106 D C 1.516 177.813 176.300 -0.005 0.000 1.050 106 D CA 0.525 54.517 54.000 -0.013 0.000 0.856 106 D CB -0.216 40.580 40.800 -0.007 0.000 0.922 106 D HN 0.462 nan 8.370 nan 0.000 0.518 107 N N -1.204 117.497 118.700 0.002 0.000 2.129 107 N HA 0.038 4.778 4.740 0.000 0.000 0.222 107 N C 1.106 176.626 175.510 0.016 0.000 1.303 107 N CA 0.123 53.178 53.050 0.009 0.000 0.897 107 N CB 1.485 39.978 38.487 0.010 0.000 1.093 107 N HN 0.006 nan 8.380 nan 0.000 0.501 108 V N 0.609 120.536 119.914 0.022 0.000 2.261 108 V HA 0.139 4.259 4.120 0.000 0.000 0.235 108 V C 1.896 178.027 176.094 0.061 0.000 1.044 108 V CA 2.015 64.342 62.300 0.044 0.000 1.007 108 V CB -0.843 31.017 31.823 0.062 0.000 0.647 108 V HN 0.458 nan 8.190 nan 0.000 0.462 109 G N 0.119 108.960 108.800 0.069 0.000 2.779 109 G HA2 -0.397 3.563 3.960 0.000 0.000 0.284 109 G HA3 -0.397 3.563 3.960 0.000 0.000 0.284 109 G C 0.940 175.948 174.900 0.181 0.000 1.326 109 G CA 0.699 45.845 45.100 0.077 0.000 0.983 109 G HN 0.381 nan 8.290 nan 0.000 0.555 110 K N 1.694 122.177 120.400 0.138 0.000 2.063 110 K HA 0.057 4.378 4.320 0.000 0.000 0.208 110 K C 1.418 178.123 176.600 0.175 0.000 1.048 110 K CA 1.940 58.317 56.287 0.150 0.000 0.928 110 K CB -0.220 32.327 32.500 0.078 0.000 0.713 110 K HN 0.675 nan 8.250 nan 0.000 0.442 111 D N -0.015 120.456 120.400 0.119 0.000 2.722 111 D HA -0.044 4.596 4.640 0.000 0.000 0.239 111 D C 1.020 177.327 176.300 0.011 0.000 1.249 111 D CA -0.563 53.450 54.000 0.022 0.000 0.830 111 D CB -0.631 40.168 40.800 -0.001 0.000 1.025 111 D HN 0.398 nan 8.370 nan 0.000 0.486 112 W N 1.130 122.419 121.300 -0.018 0.000 2.374 112 W HA -0.080 4.580 4.660 0.000 0.000 0.288 112 W C 1.106 177.611 176.519 -0.023 0.000 1.218 112 W CA 0.170 57.500 57.345 -0.025 0.000 1.245 112 W CB -0.709 28.738 29.460 -0.021 0.000 1.126 112 W HN 0.014 nan 8.180 nan 0.000 0.545 113 R N 0.720 120.567 120.500 -1.088 0.000 2.096 113 R HA -0.135 4.205 4.340 0.000 0.000 0.235 113 R C 2.534 178.585 176.300 -0.414 0.000 1.127 113 R CA 1.824 57.333 56.100 -0.986 0.000 0.968 113 R CB -0.577 29.125 30.300 -0.997 0.000 0.861 113 R HN 0.178 nan 8.270 nan 0.000 0.440 114 R N 0.811 121.143 120.500 -0.280 0.000 2.091 114 R HA -0.168 4.172 4.340 0.000 0.000 0.238 114 R C 2.200 178.436 176.300 -0.106 0.000 1.136 114 R CA 1.348 57.357 56.100 -0.152 0.000 0.959 114 R CB -0.260 29.979 30.300 -0.103 0.000 0.856 114 R HN 0.110 nan 8.270 nan 0.000 0.437 115 L N 0.463 121.638 121.223 -0.080 0.000 2.027 115 L HA -0.027 4.313 4.340 0.000 0.000 0.206 115 L C 2.309 179.146 176.870 -0.055 0.000 1.074 115 L CA 2.058 56.869 54.840 -0.049 0.000 0.745 115 L CB -0.672 41.384 42.059 -0.005 0.000 0.898 115 L HN 0.257 nan 8.230 nan 0.000 0.433 116 A N -0.472 122.324 122.820 -0.040 0.000 1.917 116 A HA -0.287 4.033 4.320 0.000 0.000 0.219 116 A C 2.451 180.015 177.584 -0.032 0.000 1.182 116 A CA 2.124 54.154 52.037 -0.013 0.000 0.633 116 A CB -0.633 18.363 19.000 -0.006 0.000 0.819 116 A HN 0.488 nan 8.150 nan 0.000 0.448 117 R N -1.192 119.266 120.500 -0.071 0.000 2.081 117 R HA -0.125 4.216 4.340 0.000 0.000 0.235 117 R C 2.439 178.723 176.300 -0.027 0.000 1.131 117 R CA 1.418 57.487 56.100 -0.052 0.000 0.960 117 R CB -0.240 30.015 30.300 -0.075 0.000 0.856 117 R HN 0.545 nan 8.270 nan 0.000 0.436 118 Q N 0.427 120.205 119.800 -0.038 0.000 2.167 118 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 118 Q C 1.747 177.739 176.000 -0.013 0.000 0.970 118 Q CA 1.055 56.843 55.803 -0.026 0.000 0.855 118 Q CB 0.095 28.810 28.738 -0.038 0.000 0.911 118 Q HN 0.390 nan 8.270 nan 0.000 0.438 119 L N 0.770 121.973 121.223 -0.033 0.000 2.660 119 L HA 0.036 4.376 4.340 0.000 0.000 0.238 119 L C 0.258 177.221 176.870 0.155 0.000 1.161 119 L CA 0.097 54.935 54.840 -0.004 0.000 0.937 119 L CB -0.193 41.759 42.059 -0.178 0.000 1.122 119 L HN 0.091 nan 8.230 nan 0.000 0.435 120 K N -0.525 119.927 120.400 0.088 0.000 3.035 120 K HA -0.162 4.159 4.320 0.000 0.000 0.262 120 K C -0.348 176.309 176.600 0.095 0.000 1.024 120 K CA 0.092 56.429 56.287 0.084 0.000 0.748 120 K CB -1.861 30.694 32.500 0.092 0.000 1.247 120 K HN 0.126 nan 8.250 nan 0.000 0.482 121 V N 2.197 122.162 119.914 0.085 0.000 2.408 121 V HA 0.058 4.178 4.120 0.000 0.000 0.267 121 V C 0.984 177.105 176.094 0.044 0.000 1.047 121 V CA -0.248 62.102 62.300 0.084 0.000 0.937 121 V CB 1.344 33.225 31.823 0.097 0.000 0.999 121 V HN 0.434 nan 8.190 nan 0.000 0.472 122 S N 2.840 118.564 115.700 0.041 0.000 2.566 122 S HA 0.031 4.501 4.470 0.000 0.000 0.280 122 S C 0.735 175.342 174.600 0.012 0.000 1.343 122 S CA -0.437 57.776 58.200 0.021 0.000 1.036 122 S CB 0.664 63.877 63.200 0.022 0.000 0.866 122 S HN 0.702 nan 8.310 nan 0.000 0.526 123 D N 1.633 122.031 120.400 -0.003 0.000 2.178 123 D HA -0.036 4.604 4.640 0.000 0.000 0.202 123 D C 1.920 178.221 176.300 0.002 0.000 0.974 123 D CA 1.499 55.491 54.000 -0.013 0.000 0.841 123 D CB -0.826 39.960 40.800 -0.023 0.000 0.953 123 D HN 0.738 nan 8.370 nan 0.000 0.478 124 T N 0.213 114.771 114.554 0.007 0.000 2.803 124 T HA -0.159 4.191 4.350 0.000 0.000 0.269 124 T C 1.894 176.606 174.700 0.020 0.000 1.052 124 T CA 1.238 63.345 62.100 0.011 0.000 1.136 124 T CB 0.075 68.948 68.868 0.009 0.000 0.864 124 T HN -0.004 nan 8.240 nan 0.000 0.467 125 K N 0.627 121.046 120.400 0.031 0.000 2.098 125 K HA 0.298 4.618 4.320 0.000 0.000 0.203 125 K C 2.002 178.646 176.600 0.074 0.000 1.051 125 K CA 0.503 56.819 56.287 0.048 0.000 0.957 125 K CB -0.272 32.263 32.500 0.059 0.000 0.738 125 K HN 0.284 nan 8.250 nan 0.000 0.447 126 I N 0.874 121.485 120.570 0.069 0.000 2.315 126 I HA -0.260 3.910 4.170 0.000 0.000 0.248 126 I C 1.320 177.504 176.117 0.112 0.000 1.117 126 I CA 1.181 62.541 61.300 0.098 0.000 1.404 126 I CB -0.224 37.766 38.000 -0.018 0.000 1.071 126 I HN 0.167 nan 8.210 nan 0.000 0.419 127 D N 0.657 121.090 120.400 0.055 0.000 2.104 127 D HA -0.174 4.466 4.640 0.000 0.000 0.194 127 D C 2.391 178.725 176.300 0.056 0.000 0.994 127 D CA 1.945 55.974 54.000 0.049 0.000 0.830 127 D CB -0.125 40.688 40.800 0.021 0.000 0.959 127 D HN 0.331 nan 8.370 nan 0.000 0.452 128 S N -0.300 115.424 115.700 0.040 0.000 2.402 128 S HA -0.068 4.402 4.470 0.000 0.000 0.229 128 S C 2.189 176.782 174.600 -0.012 0.000 1.021 128 S CA 0.398 58.600 58.200 0.004 0.000 0.974 128 S CB -0.471 62.725 63.200 -0.007 0.000 0.800 128 S HN 0.263 nan 8.310 nan 0.000 0.484 129 I N 1.658 122.268 120.570 0.067 0.000 2.394 129 I HA -0.107 4.063 4.170 0.000 0.000 0.251 129 I C 2.857 179.025 176.117 0.085 0.000 1.136 129 I CA 1.446 62.797 61.300 0.085 0.000 1.425 129 I CB -0.304 37.836 38.000 0.234 0.000 1.079 129 I HN 0.278 nan 8.210 nan 0.000 0.425 130 E N 1.465 121.775 120.200 0.184 0.000 2.106 130 E HA -0.256 4.094 4.350 0.000 0.000 0.192 130 E C 1.585 178.212 176.600 0.046 0.000 0.984 130 E CA 1.799 58.301 56.400 0.170 0.000 0.806 130 E CB -0.132 29.695 29.700 0.212 0.000 0.750 130 E HN 0.648 nan 8.360 nan 0.000 0.458 131 D N -0.618 119.779 120.400 -0.004 0.000 2.137 131 D HA -0.150 4.490 4.640 0.000 0.000 0.202 131 D C 2.043 178.262 176.300 -0.133 0.000 0.970 131 D CA 0.946 54.917 54.000 -0.049 0.000 0.837 131 D CB -0.553 40.224 40.800 -0.039 0.000 0.981 131 D HN 0.112 nan 8.370 nan 0.000 0.475 132 R N -1.093 119.244 120.500 -0.273 0.000 2.115 132 R HA -0.028 4.312 4.340 0.000 0.000 0.230 132 R C 0.282 176.194 176.300 -0.647 0.000 1.111 132 R CA 0.857 56.609 56.100 -0.580 0.000 0.976 132 R CB -0.021 29.698 30.300 -0.968 0.000 0.870 132 R HN 0.300 nan 8.270 nan 0.000 0.445 133 Y N -0.715 119.558 120.300 -0.045 0.000 2.490 133 Y HA 0.302 4.852 4.550 0.000 0.000 0.346 133 Y C -1.842 174.009 175.900 -0.081 0.000 1.023 133 Y CA -1.993 56.063 58.100 -0.074 0.000 1.142 133 Y CB 1.666 40.057 38.460 -0.116 0.000 1.126 133 Y HN 0.098 nan 8.280 nan 0.000 0.647 134 P HA -0.106 nan 4.420 nan 0.000 0.225 134 P C 1.451 178.762 177.300 0.018 0.000 1.156 134 P CA 0.998 64.115 63.100 0.028 0.000 0.787 134 P CB 0.522 32.234 31.700 0.019 0.000 0.802 135 R N 0.274 120.790 120.500 0.026 0.000 2.056 135 R HA 0.001 4.341 4.340 0.000 0.000 0.227 135 R C 0.457 176.743 176.300 -0.023 0.000 1.149 135 R CA 1.144 57.247 56.100 0.006 0.000 0.937 135 R CB -0.337 29.971 30.300 0.012 0.000 0.835 135 R HN 0.073 nan 8.270 nan 0.000 0.430 136 N N 0.386 119.060 118.700 -0.044 0.000 2.424 136 N HA 0.104 4.844 4.740 0.000 0.000 0.271 136 N C 0.399 175.817 175.510 -0.153 0.000 0.985 136 N CA -0.186 52.811 53.050 -0.090 0.000 0.921 136 N CB 1.712 40.136 38.487 -0.105 0.000 1.149 136 N HN 0.195 nan 8.380 nan 0.000 0.492 137 L N 2.921 124.048 121.223 -0.160 0.000 2.079 137 L HA -0.164 4.177 4.340 0.000 0.000 0.210 137 L C 2.013 178.703 176.870 -0.300 0.000 1.081 137 L CA 1.839 56.524 54.840 -0.259 0.000 0.752 137 L CB -0.495 41.469 42.059 -0.158 0.000 0.896 137 L HN 0.716 nan 8.230 nan 0.000 0.433 138 T N -3.624 110.811 114.554 -0.198 0.000 2.867 138 T HA -0.232 4.118 4.350 0.000 0.000 0.268 138 T C 1.728 176.292 174.700 -0.227 0.000 1.057 138 T CA 1.358 63.351 62.100 -0.178 0.000 1.136 138 T CB -0.433 68.363 68.868 -0.119 0.000 0.874 138 T HN 0.586 nan 8.240 nan 0.000 0.466 139 E N 0.865 120.907 120.200 -0.263 0.000 2.152 139 E HA -0.090 4.260 4.350 0.000 0.000 0.192 139 E C 2.540 178.911 176.600 -0.381 0.000 0.983 139 E CA 0.394 56.576 56.400 -0.362 0.000 0.818 139 E CB 0.020 29.448 29.700 -0.454 0.000 0.758 139 E HN 0.504 nan 8.360 nan 0.000 0.467 140 R N -0.007 120.270 120.500 -0.371 0.000 2.075 140 R HA -0.093 4.247 4.340 0.000 0.000 0.232 140 R C 2.436 178.464 176.300 -0.453 0.000 1.126 140 R CA 1.314 57.133 56.100 -0.469 0.000 0.963 140 R CB -0.255 29.444 30.300 -1.003 0.000 0.858 140 R HN 0.120 nan 8.270 nan 0.000 0.435 141 V N 1.065 120.728 119.914 -0.419 0.000 2.343 141 V HA -0.265 3.855 4.120 0.000 0.000 0.247 141 V C 2.485 178.487 176.094 -0.154 0.000 1.051 141 V CA 1.828 64.019 62.300 -0.182 0.000 1.036 141 V CB -0.600 31.151 31.823 -0.119 0.000 0.654 141 V HN 0.313 nan 8.190 nan 0.000 0.451 142 R N 0.030 120.408 120.500 -0.203 0.000 2.073 142 R HA -0.238 4.102 4.340 0.000 0.000 0.234 142 R C 2.380 178.553 176.300 -0.213 0.000 1.134 142 R CA 2.070 58.029 56.100 -0.234 0.000 0.952 142 R CB -0.216 29.959 30.300 -0.209 0.000 0.850 142 R HN 0.518 nan 8.270 nan 0.000 0.433 143 E N 0.001 120.124 120.200 -0.129 0.000 2.110 143 E HA -0.113 4.237 4.350 0.000 0.000 0.193 143 E C 1.832 178.447 176.600 0.025 0.000 0.988 143 E CA 1.624 58.019 56.400 -0.008 0.000 0.804 143 E CB -0.067 29.733 29.700 0.166 0.000 0.745 143 E HN 0.195 nan 8.360 nan 0.000 0.458 144 S N -0.180 115.544 115.700 0.041 0.000 2.370 144 S HA -0.145 4.325 4.470 0.000 0.000 0.226 144 S C 1.787 176.419 174.600 0.053 0.000 1.033 144 S CA 1.252 59.515 58.200 0.104 0.000 1.011 144 S CB -0.268 63.048 63.200 0.194 0.000 0.852 144 S HN 0.285 nan 8.310 nan 0.000 0.457 145 L N 0.550 121.713 121.223 -0.100 0.000 2.072 145 L HA -0.040 4.300 4.340 0.000 0.000 0.205 145 L C 2.708 179.555 176.870 -0.039 0.000 1.079 145 L CA 1.076 55.807 54.840 -0.181 0.000 0.752 145 L CB -0.536 41.074 42.059 -0.748 0.000 0.906 145 L HN 0.213 nan 8.230 nan 0.000 0.436 146 R N 0.436 120.844 120.500 -0.153 0.000 2.096 146 R HA -0.176 4.164 4.340 0.000 0.000 0.240 146 R C 2.298 178.659 176.300 0.102 0.000 1.139 146 R CA 1.609 57.711 56.100 0.003 0.000 0.952 146 R CB -0.498 29.798 30.300 -0.007 0.000 0.854 146 R HN 0.311 nan 8.270 nan 0.000 0.436 147 I N -0.814 119.821 120.570 0.107 0.000 2.208 147 I HA -0.302 3.868 4.170 0.000 0.000 0.245 147 I C 2.333 178.543 176.117 0.155 0.000 1.097 147 I CA 1.411 62.781 61.300 0.117 0.000 1.363 147 I CB -0.343 37.728 38.000 0.119 0.000 1.051 147 I HN 0.361 nan 8.210 nan 0.000 0.413 148 W N 2.270 123.586 121.300 0.026 0.000 2.363 148 W HA -0.223 4.437 4.660 0.001 0.000 0.296 148 W C 2.506 179.071 176.519 0.078 0.000 1.212 148 W CA 1.572 58.945 57.345 0.047 0.000 1.260 148 W CB -0.088 29.404 29.460 0.052 0.000 1.131 148 W HN -0.096 nan 8.180 nan 0.000 0.530 149 K N 0.180 120.566 120.400 -0.023 0.000 2.057 149 K HA -0.197 4.123 4.320 0.000 0.000 0.206 149 K C 1.631 178.117 176.600 -0.190 0.000 1.050 149 K CA 1.699 57.839 56.287 -0.245 0.000 0.935 149 K CB -0.381 32.216 32.500 0.163 0.000 0.715 149 K HN 0.077 nan 8.250 nan 0.000 0.439 150 N N 0.055 118.717 118.700 -0.063 0.000 2.381 150 N HA -0.081 4.659 4.740 0.000 0.000 0.182 150 N C 1.255 176.714 175.510 -0.085 0.000 1.025 150 N CA 1.070 54.089 53.050 -0.051 0.000 0.888 150 N CB -0.184 38.303 38.487 -0.000 0.000 0.965 150 N HN 0.146 nan 8.380 nan 0.000 0.438 151 T N 0.214 114.693 114.554 -0.125 0.000 2.985 151 T HA 0.062 4.412 4.350 0.000 0.000 0.266 151 T C -0.120 174.476 174.700 -0.172 0.000 1.076 151 T CA 0.818 62.848 62.100 -0.116 0.000 1.135 151 T CB 0.100 68.927 68.868 -0.069 0.000 0.890 151 T HN 0.261 nan 8.240 nan 0.000 0.480 152 E N 0.405 120.433 120.200 -0.286 0.000 2.460 152 E HA 0.280 4.630 4.350 0.000 0.000 0.249 152 E C 0.153 176.610 176.600 -0.239 0.000 0.962 152 E CA -0.244 56.004 56.400 -0.254 0.000 0.787 152 E CB 1.527 31.041 29.700 -0.309 0.000 1.341 152 E HN 0.076 nan 8.360 nan 0.000 0.407 153 K N 1.381 121.694 120.400 -0.146 0.000 1.991 153 K HA -0.203 4.117 4.320 0.000 0.000 0.212 153 K C 1.192 177.731 176.600 -0.102 0.000 1.049 153 K CA 1.654 57.875 56.287 -0.109 0.000 0.932 153 K CB 0.145 32.605 32.500 -0.067 0.000 0.717 153 K HN 0.397 nan 8.250 nan 0.000 0.441 154 E N -0.147 120.004 120.200 -0.082 0.000 2.250 154 E HA -0.030 4.321 4.350 0.000 0.000 0.192 154 E C 1.330 177.900 176.600 -0.050 0.000 0.986 154 E CA 0.326 56.693 56.400 -0.054 0.000 0.849 154 E CB 0.105 29.785 29.700 -0.034 0.000 0.797 154 E HN 0.174 nan 8.360 nan 0.000 0.482 155 N N 0.809 119.461 118.700 -0.080 0.000 2.280 155 N HA 0.084 4.824 4.740 0.000 0.000 0.192 155 N C -0.449 175.027 175.510 -0.055 0.000 1.109 155 N CA -0.019 53.005 53.050 -0.043 0.000 0.855 155 N CB 0.638 39.088 38.487 -0.062 0.000 0.974 155 N HN -0.002 nan 8.380 nan 0.000 0.482 156 A N 1.138 123.837 122.820 -0.201 0.000 2.899 156 A HA 0.228 4.548 4.320 0.000 0.000 0.287 156 A C 0.644 178.255 177.584 0.045 0.000 1.715 156 A CA -0.222 51.590 52.037 -0.376 0.000 1.393 156 A CB -0.911 17.659 19.000 -0.717 0.000 1.070 156 A HN 0.242 nan 8.150 nan 0.000 0.587 157 T N -1.142 113.596 114.554 0.306 0.000 2.925 157 T HA 0.392 4.742 4.350 0.000 0.000 0.285 157 T C 1.098 176.003 174.700 0.341 0.000 1.021 157 T CA -0.337 61.927 62.100 0.273 0.000 1.042 157 T CB 1.301 70.293 68.868 0.207 0.000 1.037 157 T HN 0.205 nan 8.240 nan 0.000 0.481 158 V N 2.627 122.649 119.914 0.179 0.000 2.407 158 V HA -0.094 4.026 4.120 0.000 0.000 0.248 158 V C 3.097 179.237 176.094 0.077 0.000 1.055 158 V CA 2.335 64.705 62.300 0.117 0.000 1.049 158 V CB -1.531 30.316 31.823 0.040 0.000 0.662 158 V HN 1.074 nan 8.190 nan 0.000 0.455 159 A N -0.891 121.946 122.820 0.028 0.000 1.917 159 A HA -0.292 4.028 4.320 0.000 0.000 0.219 159 A C 2.119 179.661 177.584 -0.071 0.000 1.182 159 A CA 2.132 54.129 52.037 -0.067 0.000 0.633 159 A CB -0.750 18.151 19.000 -0.165 0.000 0.819 159 A HN 0.669 nan 8.150 nan 0.000 0.448 160 H N -0.680 118.467 119.070 0.128 0.000 2.428 160 H HA 0.067 4.623 4.556 0.000 0.000 0.296 160 H C 2.120 177.485 175.328 0.062 0.000 1.062 160 H CA 1.243 57.377 56.048 0.144 0.000 1.350 160 H CB -0.287 29.635 29.762 0.266 0.000 1.403 160 H HN 0.414 nan 8.280 nan 0.000 0.533 161 L N 0.117 121.414 121.223 0.125 0.000 2.042 161 L HA -0.176 4.164 4.340 0.000 0.000 0.210 161 L C 2.558 179.396 176.870 -0.053 0.000 1.076 161 L CA 0.890 55.664 54.840 -0.110 0.000 0.749 161 L CB -0.356 41.645 42.059 -0.097 0.000 0.893 161 L HN 0.078 nan 8.230 nan 0.000 0.432 162 V N -0.185 119.726 119.914 -0.005 0.000 2.427 162 V HA -0.173 3.947 4.120 0.000 0.000 0.248 162 V C 2.597 178.689 176.094 -0.004 0.000 1.051 162 V CA 1.799 64.094 62.300 -0.009 0.000 1.048 162 V CB -1.206 30.612 31.823 -0.008 0.000 0.666 162 V HN 0.568 nan 8.190 nan 0.000 0.456 163 G N -0.035 108.775 108.800 0.017 0.000 2.459 163 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 163 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 163 G C 1.816 176.728 174.900 0.019 0.000 1.183 163 G CA 1.224 46.344 45.100 0.034 0.000 0.776 163 G HN 0.593 nan 8.290 nan 0.000 0.552 164 A N 0.535 123.358 122.820 0.006 0.000 1.869 164 A HA -0.094 4.227 4.320 0.000 0.000 0.218 164 A C 2.413 179.974 177.584 -0.040 0.000 1.203 164 A CA 1.963 53.978 52.037 -0.037 0.000 0.638 164 A CB -0.693 18.235 19.000 -0.120 0.000 0.831 164 A HN 0.313 nan 8.150 nan 0.000 0.450 165 L N -0.512 120.684 121.223 -0.045 0.000 2.013 165 L HA -0.181 4.159 4.340 0.000 0.000 0.212 165 L C 2.702 179.562 176.870 -0.017 0.000 1.073 165 L CA 2.128 56.949 54.840 -0.031 0.000 0.753 165 L CB -0.757 41.286 42.059 -0.026 0.000 0.890 165 L HN 0.369 nan 8.230 nan 0.000 0.432 166 R N -1.026 119.467 120.500 -0.011 0.000 2.115 166 R HA -0.082 4.258 4.340 0.000 0.000 0.230 166 R C 2.229 178.527 176.300 -0.004 0.000 1.111 166 R CA 1.307 57.404 56.100 -0.005 0.000 0.976 166 R CB -0.371 29.928 30.300 -0.002 0.000 0.870 166 R HN 0.506 nan 8.270 nan 0.000 0.445 167 S N -0.214 115.483 115.700 -0.004 0.000 2.474 167 S HA -0.084 4.386 4.470 0.000 0.000 0.235 167 S C 1.649 176.243 174.600 -0.011 0.000 0.997 167 S CA 0.631 58.828 58.200 -0.004 0.000 0.949 167 S CB -0.128 63.073 63.200 0.001 0.000 0.766 167 S HN 0.331 nan 8.310 nan 0.000 0.517 168 C N 1.590 120.881 119.300 -0.015 0.000 2.693 168 C HA 0.404 4.864 4.460 0.000 0.000 0.286 168 C C 0.856 175.838 174.990 -0.013 0.000 1.277 168 C CA -0.691 58.316 59.018 -0.019 0.000 1.705 168 C CB -1.398 26.327 27.740 -0.024 0.000 1.879 168 C HN 0.493 nan 8.230 nan 0.000 0.607 169 Q N -0.303 119.492 119.800 -0.009 0.000 2.480 169 Q HA -0.219 4.121 4.340 0.000 0.000 0.265 169 Q C 0.104 176.102 176.000 -0.004 0.000 1.072 169 Q CA 1.090 56.890 55.803 -0.006 0.000 1.018 169 Q CB -1.442 27.292 28.738 -0.006 0.000 1.433 169 Q HN 0.747 nan 8.270 nan 0.000 0.513 170 M N 0.013 119.610 119.600 -0.005 0.000 3.590 170 M HA 0.141 4.621 4.480 0.000 0.000 0.214 170 M C 1.045 177.344 176.300 -0.002 0.000 1.306 170 M CA -0.170 55.129 55.300 -0.002 0.000 1.479 170 M CB 0.098 32.697 32.600 -0.002 0.000 1.083 170 M HN 0.035 nan 8.290 nan 0.000 0.617 171 N N 0.854 119.553 118.700 -0.001 0.000 2.207 171 N HA -0.020 4.720 4.740 0.000 0.000 0.182 171 N C 1.636 177.146 175.510 -0.001 0.000 1.020 171 N CA 1.248 54.297 53.050 -0.002 0.000 0.858 171 N CB 0.079 38.565 38.487 -0.001 0.000 0.991 171 N HN 0.499 nan 8.380 nan 0.000 0.427 172 L N 0.946 122.169 121.223 0.001 0.000 2.079 172 L HA -0.133 4.207 4.340 0.000 0.000 0.210 172 L C 2.323 179.194 176.870 0.003 0.000 1.081 172 L CA 0.893 55.734 54.840 0.002 0.000 0.752 172 L CB -0.558 41.502 42.059 0.003 0.000 0.896 172 L HN -0.039 nan 8.230 nan 0.000 0.433 173 V N -0.001 119.915 119.914 0.003 0.000 2.358 173 V HA -0.241 3.879 4.120 0.000 0.000 0.246 173 V C 2.797 178.893 176.094 0.003 0.000 1.047 173 V CA 1.664 63.967 62.300 0.005 0.000 1.035 173 V CB -0.874 30.953 31.823 0.007 0.000 0.658 173 V HN 0.462 nan 8.190 nan 0.000 0.452 174 A N 0.275 123.094 122.820 -0.001 0.000 1.892 174 A HA -0.301 4.019 4.320 0.000 0.000 0.218 174 A C 1.986 179.569 177.584 -0.002 0.000 1.188 174 A CA 2.263 54.298 52.037 -0.003 0.000 0.631 174 A CB -0.781 18.215 19.000 -0.005 0.000 0.822 174 A HN 0.543 nan 8.150 nan 0.000 0.447 175 D N -0.486 119.913 120.400 -0.001 0.000 2.116 175 D HA -0.160 4.480 4.640 0.000 0.000 0.193 175 D C 1.813 178.113 176.300 -0.000 0.000 0.998 175 D CA 1.438 55.437 54.000 -0.001 0.000 0.836 175 D CB -0.528 40.271 40.800 -0.001 0.000 0.951 175 D HN 0.322 nan 8.370 nan 0.000 0.449 176 L N 0.669 121.892 121.223 0.001 0.000 2.046 176 L HA -0.122 4.218 4.340 0.000 0.000 0.208 176 L C 2.307 179.179 176.870 0.003 0.000 1.077 176 L CA 1.222 56.064 54.840 0.003 0.000 0.747 176 L CB -0.567 41.495 42.059 0.005 0.000 0.896 176 L HN -0.106 nan 8.230 nan 0.000 0.432 177 V N -0.546 119.370 119.914 0.004 0.000 2.332 177 V HA -0.348 3.772 4.120 0.000 0.000 0.248 177 V C 2.573 178.667 176.094 -0.000 0.000 1.055 177 V CA 1.961 64.264 62.300 0.005 0.000 1.038 177 V CB -0.683 31.145 31.823 0.007 0.000 0.651 177 V HN 0.548 nan 8.190 nan 0.000 0.450 178 Q N -0.604 119.195 119.800 -0.002 0.000 2.020 178 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 178 Q C 2.433 178.431 176.000 -0.005 0.000 0.982 178 Q CA 1.602 57.402 55.803 -0.004 0.000 0.838 178 Q CB -0.179 28.555 28.738 -0.005 0.000 0.899 178 Q HN 0.624 nan 8.270 nan 0.000 0.423 179 E N -0.016 120.182 120.200 -0.003 0.000 2.110 179 E HA -0.133 4.217 4.350 0.000 0.000 0.193 179 E C 2.150 178.748 176.600 -0.004 0.000 0.988 179 E CA 0.781 57.179 56.400 -0.003 0.000 0.804 179 E CB -0.101 29.598 29.700 -0.002 0.000 0.745 179 E HN 0.175 nan 8.360 nan 0.000 0.458 180 V N 1.381 121.293 119.914 -0.003 0.000 2.307 180 V HA -0.263 3.858 4.120 0.000 0.000 0.245 180 V C 2.573 178.663 176.094 -0.008 0.000 1.045 180 V CA 1.930 64.228 62.300 -0.004 0.000 1.024 180 V CB -0.453 31.369 31.823 -0.003 0.000 0.651 180 V HN 0.200 nan 8.190 nan 0.000 0.449 181 Q N 0.278 120.072 119.800 -0.008 0.000 2.084 181 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 181 Q C 2.141 178.135 176.000 -0.009 0.000 0.978 181 Q CA 2.263 58.060 55.803 -0.011 0.000 0.844 181 Q CB -0.470 28.262 28.738 -0.010 0.000 0.898 181 Q HN 0.650 nan 8.270 nan 0.000 0.426 182 Q N -0.257 119.538 119.800 -0.008 0.000 2.050 182 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 182 Q C 1.895 177.891 176.000 -0.006 0.000 0.980 182 Q CA 2.255 58.053 55.803 -0.007 0.000 0.840 182 Q CB -0.834 27.900 28.738 -0.006 0.000 0.898 182 Q HN 0.436 nan 8.270 nan 0.000 0.424 183 A N 0.536 123.352 122.820 -0.006 0.000 1.908 183 A HA -0.236 4.085 4.320 0.000 0.000 0.218 183 A C 2.141 179.721 177.584 -0.007 0.000 1.181 183 A CA 1.775 53.809 52.037 -0.006 0.000 0.627 183 A CB -0.564 18.433 19.000 -0.005 0.000 0.818 183 A HN 0.448 nan 8.150 nan 0.000 0.445 184 R N -0.379 120.116 120.500 -0.008 0.000 2.096 184 R HA -0.111 4.229 4.340 0.000 0.000 0.235 184 R C 1.553 177.847 176.300 -0.009 0.000 1.127 184 R CA 1.352 57.446 56.100 -0.010 0.000 0.968 184 R CB -0.419 29.873 30.300 -0.014 0.000 0.861 184 R HN 0.494 nan 8.270 nan 0.000 0.440 185 D N 0.765 121.160 120.400 -0.009 0.000 2.182 185 D HA -0.145 4.495 4.640 0.000 0.000 0.201 185 D C 1.669 177.965 176.300 -0.006 0.000 0.986 185 D CA 1.128 55.123 54.000 -0.008 0.000 0.847 185 D CB 0.033 40.828 40.800 -0.007 0.000 0.942 185 D HN 0.253 nan 8.370 nan 0.000 0.467 186 L N 0.155 121.375 121.223 -0.006 0.000 2.558 186 L HA 0.029 4.369 4.340 0.000 0.000 0.225 186 L C 2.166 179.033 176.870 -0.005 0.000 1.128 186 L CA 0.261 55.098 54.840 -0.005 0.000 0.868 186 L CB 0.040 42.096 42.059 -0.004 0.000 1.006 186 L HN -0.093 nan 8.230 nan 0.000 0.454 187 Q N -0.583 119.214 119.800 -0.005 0.000 2.226 187 Q HA -0.075 4.265 4.340 0.000 0.000 0.199 187 Q C 1.890 177.887 176.000 -0.005 0.000 0.945 187 Q CA 0.428 56.228 55.803 -0.005 0.000 0.861 187 Q CB -0.007 28.728 28.738 -0.006 0.000 0.953 187 Q HN 0.404 nan 8.270 nan 0.000 0.490 188 N N 1.303 119.999 118.700 -0.006 0.000 2.096 188 N HA -0.274 4.466 4.740 0.000 0.000 0.195 188 N C 1.829 177.336 175.510 -0.005 0.000 1.017 188 N CA 1.581 54.628 53.050 -0.006 0.000 0.870 188 N CB 0.108 38.591 38.487 -0.006 0.000 1.024 188 N HN 0.045 nan 8.380 nan 0.000 0.434 189 R N 0.637 121.134 120.500 -0.004 0.000 2.057 189 R HA 0.103 4.443 4.340 0.000 0.000 0.229 189 R C 2.454 178.752 176.300 -0.003 0.000 1.136 189 R CA 1.872 57.969 56.100 -0.004 0.000 0.952 189 R CB -0.656 29.642 30.300 -0.003 0.000 0.848 189 R HN 0.084 nan 8.270 nan 0.000 0.430 190 S N -0.672 115.026 115.700 -0.003 0.000 2.335 190 S HA 0.164 4.634 4.470 0.000 0.000 0.217 190 S C 0.993 175.591 174.600 -0.003 0.000 1.032 190 S CA 0.936 59.134 58.200 -0.003 0.000 0.985 190 S CB -0.383 62.816 63.200 -0.003 0.000 0.896 190 S HN 0.590 nan 8.310 nan 0.000 0.445 191 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