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_N 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 0.000 174.866 174.900 -0.057 0.000 0.946 93 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 94 E N 1.215 121.387 120.200 -0.047 0.000 2.007 94 E HA 0.050 4.400 4.350 -0.000 0.000 0.194 94 E C 2.107 178.667 176.600 -0.067 0.000 0.999 94 E CA 1.672 58.043 56.400 -0.048 0.000 0.811 94 E CB -0.178 29.506 29.700 -0.026 0.000 0.762 94 E HN 0.583 nan 8.360 nan 0.000 0.450 95 E N 0.495 120.665 120.200 -0.051 0.000 2.153 95 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 95 E C 1.546 178.101 176.600 -0.075 0.000 0.988 95 E CA 1.013 57.383 56.400 -0.051 0.000 0.811 95 E CB -0.037 29.644 29.700 -0.032 0.000 0.746 95 E HN 0.227 nan 8.360 nan 0.000 0.466 96 D N 0.655 121.009 120.400 -0.078 0.000 2.097 96 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 96 D C 2.034 178.238 176.300 -0.160 0.000 0.989 96 D CA 0.857 54.805 54.000 -0.086 0.000 0.827 96 D CB -0.199 40.565 40.800 -0.060 0.000 0.966 96 D HN 0.150 nan 8.370 nan 0.000 0.456 97 L N 0.211 121.293 121.223 -0.236 0.000 2.083 97 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 97 L C 2.670 179.067 176.870 -0.788 0.000 1.083 97 L CA 0.654 55.176 54.840 -0.531 0.000 0.752 97 L CB -0.284 41.477 42.059 -0.497 0.000 0.899 97 L HN 0.136 nan 8.230 nan 0.000 0.433 98 C N -0.345 118.727 119.300 -0.380 0.000 2.413 98 C HA -0.216 4.244 4.460 -0.000 0.000 0.277 98 C C 3.157 178.098 174.990 -0.082 0.000 1.228 98 C CA 0.821 59.744 59.018 -0.159 0.000 1.731 98 C CB -1.139 26.573 27.740 -0.046 0.000 2.042 98 C HN 0.642 nan 8.230 nan 0.000 0.468 99 A N 0.586 123.354 122.820 -0.087 0.000 1.883 99 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 99 A C 2.375 179.945 177.584 -0.023 0.000 1.186 99 A CA 2.498 54.512 52.037 -0.039 0.000 0.624 99 A CB -1.073 17.903 19.000 -0.039 0.000 0.822 99 A HN 0.626 nan 8.150 nan 0.000 0.444 100 A N -0.951 121.824 122.820 -0.076 0.000 1.877 100 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 100 A C 1.940 179.600 177.584 0.128 0.000 1.186 100 A CA 1.711 53.738 52.037 -0.016 0.000 0.620 100 A CB -0.774 18.186 19.000 -0.067 0.000 0.822 100 A HN 0.441 nan 8.150 nan 0.000 0.443 101 F N 0.999 120.957 119.950 0.014 0.000 2.126 101 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 101 F C 2.198 177.993 175.800 -0.010 0.000 1.096 101 F CA 1.210 59.213 58.000 0.005 0.000 1.255 101 F CB -1.300 37.716 39.000 0.027 0.000 0.997 101 F HN 0.247 nan 8.300 nan 0.000 0.479 102 N N 0.339 119.152 118.700 0.188 0.000 2.149 102 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 102 N C 2.121 177.666 175.510 0.058 0.000 1.019 102 N CA 1.227 54.331 53.050 0.091 0.000 0.857 102 N CB -0.810 37.711 38.487 0.057 0.000 0.997 102 N HN 0.126 nan 8.380 nan 0.000 0.426 103 V N 1.243 121.193 119.914 0.059 0.000 2.307 103 V HA -0.125 3.995 4.120 -0.000 0.000 0.245 103 V C 2.218 178.334 176.094 0.037 0.000 1.045 103 V CA 1.126 63.448 62.300 0.037 0.000 1.024 103 V CB -0.393 31.447 31.823 0.030 0.000 0.651 103 V HN 0.183 nan 8.190 nan 0.000 0.449 104 I N -0.641 119.964 120.570 0.058 0.000 2.163 104 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 104 I C 2.650 178.775 176.117 0.014 0.000 1.081 104 I CA 1.482 62.806 61.300 0.039 0.000 1.353 104 I CB -0.553 37.480 38.000 0.056 0.000 1.054 104 I HN 0.323 nan 8.210 nan 0.000 0.407 105 C N 0.449 119.754 119.300 0.009 0.000 2.391 105 C HA -0.263 4.197 4.460 -0.000 0.000 0.276 105 C C 2.319 177.288 174.990 -0.034 0.000 1.217 105 C CA 1.674 60.672 59.018 -0.033 0.000 1.766 105 C CB -1.047 26.670 27.740 -0.038 0.000 2.046 105 C HN 0.528 nan 8.230 nan 0.000 0.475 106 D N -1.124 119.268 120.400 -0.014 0.000 2.328 106 D HA 0.039 4.679 4.640 -0.000 0.000 0.221 106 D C 1.536 177.832 176.300 -0.007 0.000 1.072 106 D CA 0.487 54.477 54.000 -0.016 0.000 0.850 106 D CB -0.148 40.646 40.800 -0.010 0.000 0.922 106 D HN 0.456 nan 8.370 nan 0.000 0.516 107 N N -1.198 117.501 118.700 -0.000 0.000 2.129 107 N HA 0.035 4.775 4.740 -0.000 0.000 0.222 107 N C 0.983 176.502 175.510 0.014 0.000 1.303 107 N CA 0.121 53.175 53.050 0.006 0.000 0.897 107 N CB 1.412 39.904 38.487 0.008 0.000 1.093 107 N HN 0.009 nan 8.380 nan 0.000 0.501 108 V N 0.614 120.539 119.914 0.019 0.000 2.261 108 V HA 0.120 4.240 4.120 -0.000 0.000 0.235 108 V C 1.878 178.008 176.094 0.060 0.000 1.044 108 V CA 2.047 64.372 62.300 0.042 0.000 1.007 108 V CB -0.821 31.038 31.823 0.060 0.000 0.647 108 V HN 0.468 nan 8.190 nan 0.000 0.462 109 G N 0.163 109.005 108.800 0.070 0.000 2.720 109 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.293 109 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.293 109 G C 0.886 175.897 174.900 0.186 0.000 1.256 109 G CA 0.712 45.861 45.100 0.082 0.000 0.974 109 G HN 0.389 nan 8.290 nan 0.000 0.551 110 K N 2.024 122.505 120.400 0.135 0.000 2.057 110 K HA 0.079 4.399 4.320 -0.000 0.000 0.207 110 K C 1.471 178.160 176.600 0.147 0.000 1.049 110 K CA 1.893 58.264 56.287 0.141 0.000 0.931 110 K CB -0.144 32.399 32.500 0.072 0.000 0.714 110 K HN 0.677 nan 8.250 nan 0.000 0.440 111 D N 0.326 120.786 120.400 0.100 0.000 2.738 111 D HA -0.028 4.612 4.640 -0.000 0.000 0.246 111 D C 0.869 177.167 176.300 -0.003 0.000 1.270 111 D CA -0.349 53.653 54.000 0.003 0.000 0.833 111 D CB -0.431 40.363 40.800 -0.010 0.000 1.040 111 D HN 0.417 nan 8.370 nan 0.000 0.487 112 W N 1.696 122.984 121.300 -0.020 0.000 2.374 112 W HA -0.056 4.604 4.660 -0.000 0.000 0.288 112 W C 1.294 177.799 176.519 -0.025 0.000 1.218 112 W CA 0.003 57.332 57.345 -0.027 0.000 1.245 112 W CB -0.781 28.664 29.460 -0.025 0.000 1.126 112 W HN -0.063 nan 8.180 nan 0.000 0.545 113 R N 0.787 120.634 120.500 -1.088 0.000 2.096 113 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 113 R C 2.565 178.621 176.300 -0.407 0.000 1.127 113 R CA 2.066 57.572 56.100 -0.991 0.000 0.968 113 R CB -0.558 29.147 30.300 -0.992 0.000 0.861 113 R HN 0.155 nan 8.270 nan 0.000 0.440 114 R N 0.921 121.253 120.500 -0.280 0.000 2.091 114 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 114 R C 2.235 178.475 176.300 -0.100 0.000 1.136 114 R CA 1.307 57.317 56.100 -0.151 0.000 0.959 114 R CB -0.301 29.934 30.300 -0.107 0.000 0.856 114 R HN 0.223 nan 8.270 nan 0.000 0.437 115 L N 0.259 121.439 121.223 -0.071 0.000 2.027 115 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 115 L C 2.315 179.163 176.870 -0.036 0.000 1.074 115 L CA 1.847 56.663 54.840 -0.038 0.000 0.745 115 L CB -0.857 41.203 42.059 0.001 0.000 0.898 115 L HN 0.406 nan 8.230 nan 0.000 0.433 116 A N 0.189 123.003 122.820 -0.011 0.000 1.917 116 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 116 A C 2.294 179.875 177.584 -0.004 0.000 1.182 116 A CA 1.945 53.995 52.037 0.022 0.000 0.633 116 A CB -0.612 18.415 19.000 0.045 0.000 0.819 116 A HN 0.460 nan 8.150 nan 0.000 0.448 117 R N -1.260 119.211 120.500 -0.048 0.000 2.081 117 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 117 R C 2.447 178.741 176.300 -0.009 0.000 1.131 117 R CA 1.396 57.476 56.100 -0.034 0.000 0.960 117 R CB -0.240 30.023 30.300 -0.062 0.000 0.856 117 R HN 0.524 nan 8.270 nan 0.000 0.436 118 Q N 0.458 120.244 119.800 -0.023 0.000 2.170 118 Q HA -0.078 4.262 4.340 -0.000 0.000 0.203 118 Q C 1.733 177.740 176.000 0.012 0.000 0.976 118 Q CA 1.083 56.877 55.803 -0.014 0.000 0.858 118 Q CB 0.071 28.786 28.738 -0.038 0.000 0.907 118 Q HN 0.392 nan 8.270 nan 0.000 0.433 119 L N 0.777 122.002 121.223 0.004 0.000 2.660 119 L HA 0.029 4.369 4.340 -0.000 0.000 0.238 119 L C 0.193 177.194 176.870 0.218 0.000 1.161 119 L CA 0.095 54.974 54.840 0.066 0.000 0.937 119 L CB -0.166 41.824 42.059 -0.114 0.000 1.122 119 L HN 0.130 nan 8.230 nan 0.000 0.435 120 K N -0.467 120.011 120.400 0.131 0.000 3.077 120 K HA -0.162 4.158 4.320 -0.000 0.000 0.264 120 K C -0.356 176.319 176.600 0.125 0.000 1.008 120 K CA 0.072 56.430 56.287 0.119 0.000 0.740 120 K CB -1.822 30.758 32.500 0.132 0.000 1.273 120 K HN 0.117 nan 8.250 nan 0.000 0.477 121 V N 2.012 121.995 119.914 0.114 0.000 2.408 121 V HA 0.072 4.192 4.120 -0.000 0.000 0.267 121 V C 1.037 177.170 176.094 0.065 0.000 1.047 121 V CA -0.186 62.179 62.300 0.108 0.000 0.937 121 V CB 1.319 33.215 31.823 0.123 0.000 0.999 121 V HN 0.450 nan 8.190 nan 0.000 0.472 122 S N 2.798 118.533 115.700 0.059 0.000 2.566 122 S HA 0.017 4.487 4.470 -0.000 0.000 0.280 122 S C 0.793 175.410 174.600 0.028 0.000 1.343 122 S CA -0.268 57.954 58.200 0.037 0.000 1.036 122 S CB 0.646 63.867 63.200 0.034 0.000 0.866 122 S HN 0.692 nan 8.310 nan 0.000 0.526 123 D N 1.784 122.190 120.400 0.011 0.000 2.178 123 D HA -0.042 4.598 4.640 -0.000 0.000 0.201 123 D C 1.949 178.258 176.300 0.015 0.000 0.980 123 D CA 1.654 55.654 54.000 0.001 0.000 0.842 123 D CB -0.841 39.953 40.800 -0.010 0.000 0.948 123 D HN 0.775 nan 8.370 nan 0.000 0.472 124 T N 0.181 114.746 114.554 0.018 0.000 2.803 124 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 124 T C 1.913 176.631 174.700 0.031 0.000 1.052 124 T CA 1.194 63.306 62.100 0.020 0.000 1.136 124 T CB 0.097 68.975 68.868 0.018 0.000 0.864 124 T HN -0.012 nan 8.240 nan 0.000 0.467 125 K N 0.691 121.116 120.400 0.043 0.000 2.098 125 K HA 0.306 4.626 4.320 -0.000 0.000 0.203 125 K C 2.013 178.667 176.600 0.089 0.000 1.051 125 K CA 0.494 56.817 56.287 0.061 0.000 0.957 125 K CB -0.316 32.226 32.500 0.070 0.000 0.738 125 K HN 0.290 nan 8.250 nan 0.000 0.447 126 I N 0.973 121.597 120.570 0.091 0.000 2.286 126 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 126 I C 1.275 177.477 176.117 0.141 0.000 1.115 126 I CA 1.179 62.560 61.300 0.134 0.000 1.392 126 I CB -0.237 37.776 38.000 0.022 0.000 1.065 126 I HN 0.158 nan 8.210 nan 0.000 0.418 127 D N 0.699 121.143 120.400 0.073 0.000 2.104 127 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 127 D C 2.393 178.734 176.300 0.068 0.000 0.994 127 D CA 1.910 55.947 54.000 0.063 0.000 0.830 127 D CB -0.202 40.617 40.800 0.031 0.000 0.959 127 D HN 0.323 nan 8.370 nan 0.000 0.452 128 S N -0.113 115.618 115.700 0.051 0.000 2.423 128 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 128 S C 2.216 176.820 174.600 0.006 0.000 1.014 128 S CA 0.340 58.550 58.200 0.017 0.000 0.965 128 S CB -0.376 62.826 63.200 0.003 0.000 0.785 128 S HN 0.245 nan 8.310 nan 0.000 0.495 129 I N 1.696 122.313 120.570 0.078 0.000 2.315 129 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 129 I C 2.854 179.024 176.117 0.089 0.000 1.117 129 I CA 1.405 62.760 61.300 0.091 0.000 1.404 129 I CB -0.268 37.858 38.000 0.209 0.000 1.071 129 I HN 0.244 nan 8.210 nan 0.000 0.419 130 E N 1.195 121.505 120.200 0.184 0.000 2.150 130 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 130 E C 1.530 178.164 176.600 0.057 0.000 0.985 130 E CA 1.486 57.989 56.400 0.173 0.000 0.814 130 E CB -0.094 29.739 29.700 0.222 0.000 0.752 130 E HN 0.395 nan 8.360 nan 0.000 0.466 131 D N -0.652 119.754 120.400 0.010 0.000 2.103 131 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 131 D C 1.920 178.151 176.300 -0.116 0.000 0.978 131 D CA 0.971 54.948 54.000 -0.037 0.000 0.829 131 D CB -0.290 40.487 40.800 -0.039 0.000 0.981 131 D HN 0.113 nan 8.370 nan 0.000 0.464 132 R N -0.692 119.667 120.500 -0.236 0.000 2.115 132 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 132 R C 0.171 176.099 176.300 -0.620 0.000 1.111 132 R CA 0.949 56.738 56.100 -0.518 0.000 0.976 132 R CB 0.084 29.898 30.300 -0.810 0.000 0.870 132 R HN 0.258 nan 8.270 nan 0.000 0.445 133 Y N -0.501 119.772 120.300 -0.045 0.000 2.511 133 Y HA 0.311 4.861 4.550 -0.000 0.000 0.356 133 Y C -1.836 174.019 175.900 -0.074 0.000 1.002 133 Y CA -2.035 56.021 58.100 -0.072 0.000 1.127 133 Y CB 1.740 40.129 38.460 -0.118 0.000 1.137 133 Y HN 0.115 nan 8.280 nan 0.000 0.652 134 P HA -0.101 nan 4.420 nan 0.000 0.225 134 P C 1.454 178.772 177.300 0.030 0.000 1.156 134 P CA 0.999 64.122 63.100 0.038 0.000 0.787 134 P CB 0.530 32.246 31.700 0.026 0.000 0.802 135 R N 0.258 120.780 120.500 0.036 0.000 2.056 135 R HA 0.012 4.352 4.340 -0.000 0.000 0.227 135 R C 0.666 176.958 176.300 -0.013 0.000 1.149 135 R CA 1.164 57.273 56.100 0.015 0.000 0.937 135 R CB -0.342 29.970 30.300 0.021 0.000 0.835 135 R HN 0.094 nan 8.270 nan 0.000 0.430 136 N N -0.193 118.487 118.700 -0.035 0.000 2.424 136 N HA 0.133 4.873 4.740 -0.000 0.000 0.271 136 N C 0.067 175.491 175.510 -0.143 0.000 0.985 136 N CA -0.334 52.667 53.050 -0.082 0.000 0.921 136 N CB 1.395 39.821 38.487 -0.101 0.000 1.149 136 N HN 0.034 nan 8.380 nan 0.000 0.492 137 L N 1.720 122.857 121.223 -0.143 0.000 2.127 137 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 137 L C 2.610 179.307 176.870 -0.287 0.000 1.089 137 L CA 1.393 56.095 54.840 -0.229 0.000 0.757 137 L CB -0.912 41.072 42.059 -0.124 0.000 0.899 137 L HN 0.719 nan 8.230 nan 0.000 0.434 138 T N -3.424 111.011 114.554 -0.197 0.000 2.867 138 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 138 T C 1.757 176.311 174.700 -0.244 0.000 1.057 138 T CA 1.254 63.243 62.100 -0.185 0.000 1.136 138 T CB -0.314 68.479 68.868 -0.125 0.000 0.874 138 T HN 0.441 nan 8.240 nan 0.000 0.466 139 E N 0.875 120.903 120.200 -0.286 0.000 2.152 139 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 139 E C 2.545 178.884 176.600 -0.436 0.000 0.983 139 E CA 0.428 56.583 56.400 -0.408 0.000 0.818 139 E CB 0.028 29.418 29.700 -0.517 0.000 0.758 139 E HN 0.498 nan 8.360 nan 0.000 0.467 140 R N -0.023 120.231 120.500 -0.410 0.000 2.075 140 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 140 R C 2.428 178.408 176.300 -0.534 0.000 1.126 140 R CA 1.289 57.081 56.100 -0.514 0.000 0.963 140 R CB -0.268 29.444 30.300 -0.980 0.000 0.858 140 R HN 0.125 nan 8.270 nan 0.000 0.435 141 V N 1.120 120.744 119.914 -0.484 0.000 2.343 141 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 141 V C 2.497 178.472 176.094 -0.199 0.000 1.051 141 V CA 1.804 63.957 62.300 -0.245 0.000 1.036 141 V CB -0.603 31.128 31.823 -0.154 0.000 0.654 141 V HN 0.310 nan 8.190 nan 0.000 0.451 142 R N 0.176 120.535 120.500 -0.234 0.000 2.073 142 R HA -0.241 4.099 4.340 -0.000 0.000 0.234 142 R C 2.403 178.569 176.300 -0.223 0.000 1.134 142 R CA 2.076 58.028 56.100 -0.248 0.000 0.952 142 R CB -0.256 29.914 30.300 -0.217 0.000 0.850 142 R HN 0.533 nan 8.270 nan 0.000 0.433 143 E N 0.112 120.223 120.200 -0.149 0.000 2.110 143 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 143 E C 1.830 178.434 176.600 0.006 0.000 0.988 143 E CA 1.725 58.111 56.400 -0.023 0.000 0.804 143 E CB -0.349 29.435 29.700 0.140 0.000 0.745 143 E HN 0.210 nan 8.360 nan 0.000 0.458 144 S N -0.733 114.972 115.700 0.007 0.000 2.365 144 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 144 S C 1.816 176.437 174.600 0.034 0.000 1.039 144 S CA 1.435 59.683 58.200 0.080 0.000 1.033 144 S CB -0.305 62.988 63.200 0.155 0.000 0.887 144 S HN 0.367 nan 8.310 nan 0.000 0.447 145 L N 0.433 121.575 121.223 -0.135 0.000 2.072 145 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 145 L C 2.898 179.721 176.870 -0.078 0.000 1.079 145 L CA 1.107 55.792 54.840 -0.258 0.000 0.752 145 L CB -0.530 40.960 42.059 -0.948 0.000 0.906 145 L HN 0.226 nan 8.230 nan 0.000 0.436 146 R N 0.385 120.792 120.500 -0.154 0.000 2.096 146 R HA -0.175 4.165 4.340 -0.000 0.000 0.240 146 R C 2.306 178.669 176.300 0.105 0.000 1.139 146 R CA 1.650 57.759 56.100 0.015 0.000 0.952 146 R CB -0.469 29.835 30.300 0.007 0.000 0.854 146 R HN 0.332 nan 8.270 nan 0.000 0.436 147 I N -0.861 119.772 120.570 0.106 0.000 2.208 147 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 147 I C 2.306 178.517 176.117 0.157 0.000 1.097 147 I CA 1.356 62.726 61.300 0.117 0.000 1.363 147 I CB -0.353 37.718 38.000 0.118 0.000 1.051 147 I HN 0.373 nan 8.210 nan 0.000 0.413 148 W N 2.295 123.613 121.300 0.029 0.000 2.363 148 W HA -0.229 4.431 4.660 -0.000 0.000 0.296 148 W C 2.515 179.087 176.519 0.088 0.000 1.212 148 W CA 1.583 58.962 57.345 0.058 0.000 1.260 148 W CB -0.084 29.413 29.460 0.062 0.000 1.131 148 W HN -0.101 nan 8.180 nan 0.000 0.530 149 K N 0.272 120.689 120.400 0.028 0.000 2.057 149 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 149 K C 1.815 178.310 176.600 -0.175 0.000 1.050 149 K CA 1.579 57.746 56.287 -0.200 0.000 0.935 149 K CB -0.544 32.075 32.500 0.199 0.000 0.715 149 K HN 0.165 nan 8.250 nan 0.000 0.439 150 N N 0.078 118.746 118.700 -0.054 0.000 2.381 150 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 150 N C 1.298 176.758 175.510 -0.083 0.000 1.025 150 N CA 1.244 54.266 53.050 -0.047 0.000 0.888 150 N CB 0.016 38.505 38.487 0.002 0.000 0.965 150 N HN 0.221 nan 8.380 nan 0.000 0.438 151 T N 0.863 115.343 114.554 -0.123 0.000 2.985 151 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 151 T C 0.372 174.971 174.700 -0.168 0.000 1.076 151 T CA 0.776 62.809 62.100 -0.112 0.000 1.135 151 T CB 0.153 68.983 68.868 -0.063 0.000 0.890 151 T HN 0.361 nan 8.240 nan 0.000 0.480 152 E N 0.960 120.988 120.200 -0.287 0.000 2.460 152 E HA 0.332 4.682 4.350 -0.000 0.000 0.249 152 E C -0.289 176.160 176.600 -0.252 0.000 0.962 152 E CA -0.405 55.843 56.400 -0.253 0.000 0.787 152 E CB 1.298 30.835 29.700 -0.273 0.000 1.341 152 E HN 0.085 nan 8.360 nan 0.000 0.407 153 K N 1.765 122.071 120.400 -0.157 0.000 2.001 153 K HA -0.243 4.077 4.320 -0.000 0.000 0.214 153 K C 1.751 178.275 176.600 -0.127 0.000 1.050 153 K CA 2.569 58.782 56.287 -0.123 0.000 0.934 153 K CB 0.104 32.557 32.500 -0.078 0.000 0.718 153 K HN 0.626 nan 8.250 nan 0.000 0.443 154 E N -0.331 119.801 120.200 -0.113 0.000 2.318 154 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 154 E C 1.487 178.014 176.600 -0.122 0.000 0.998 154 E CA 0.599 56.940 56.400 -0.098 0.000 0.859 154 E CB 0.058 29.715 29.700 -0.071 0.000 0.812 154 E HN 0.083 nan 8.360 nan 0.000 0.492 155 N N 1.025 119.629 118.700 -0.159 0.000 2.280 155 N HA 0.122 4.862 4.740 -0.000 0.000 0.192 155 N C -0.424 174.944 175.510 -0.237 0.000 1.109 155 N CA 0.224 53.163 53.050 -0.185 0.000 0.855 155 N CB 0.783 39.178 38.487 -0.153 0.000 0.974 155 N HN 0.223 nan 8.380 nan 0.000 0.482 156 A N 1.122 123.757 122.820 -0.309 0.000 2.906 156 A HA 0.242 4.562 4.320 -0.000 0.000 0.289 156 A C 0.582 178.146 177.584 -0.033 0.000 1.675 156 A CA -0.254 51.508 52.037 -0.457 0.000 1.372 156 A CB -1.004 17.549 19.000 -0.744 0.000 1.091 156 A HN 0.276 nan 8.150 nan 0.000 0.579 157 T N -1.444 113.190 114.554 0.134 0.000 2.929 157 T HA 0.410 4.760 4.350 -0.000 0.000 0.284 157 T C 1.111 175.984 174.700 0.288 0.000 1.014 157 T CA -0.318 61.864 62.100 0.137 0.000 1.051 157 T CB 1.310 70.177 68.868 -0.001 0.000 1.028 157 T HN 0.217 nan 8.240 nan 0.000 0.485 158 V N 2.355 122.369 119.914 0.166 0.000 2.407 158 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 158 V C 3.137 179.314 176.094 0.140 0.000 1.055 158 V CA 2.196 64.572 62.300 0.126 0.000 1.049 158 V CB -1.657 30.195 31.823 0.049 0.000 0.662 158 V HN 1.079 nan 8.190 nan 0.000 0.455 159 A N -0.413 122.504 122.820 0.163 0.000 1.892 159 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 159 A C 2.057 179.801 177.584 0.267 0.000 1.188 159 A CA 2.514 54.670 52.037 0.197 0.000 0.631 159 A CB -0.786 18.353 19.000 0.231 0.000 0.822 159 A HN 0.660 nan 8.150 nan 0.000 0.447 160 H N -0.636 118.511 119.070 0.128 0.000 2.436 160 H HA 0.137 4.693 4.556 -0.000 0.000 0.294 160 H C 1.916 177.285 175.328 0.068 0.000 1.048 160 H CA 1.021 57.157 56.048 0.148 0.000 1.353 160 H CB -0.300 29.620 29.762 0.264 0.000 1.414 160 H HN 0.386 nan 8.280 nan 0.000 0.536 161 L N -0.429 120.871 121.223 0.129 0.000 2.042 161 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 161 L C 2.152 178.987 176.870 -0.058 0.000 1.076 161 L CA 0.998 55.769 54.840 -0.116 0.000 0.749 161 L CB -0.388 41.602 42.059 -0.114 0.000 0.893 161 L HN 0.170 nan 8.230 nan 0.000 0.432 162 V N -0.169 119.748 119.914 0.005 0.000 2.427 162 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 162 V C 2.590 178.673 176.094 -0.019 0.000 1.051 162 V CA 1.764 64.062 62.300 -0.003 0.000 1.048 162 V CB -1.133 30.700 31.823 0.017 0.000 0.666 162 V HN 0.565 nan 8.190 nan 0.000 0.456 163 G N -0.024 108.761 108.800 -0.025 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 1.818 176.686 174.900 -0.054 0.000 1.183 163 G CA 1.197 46.264 45.100 -0.056 0.000 0.776 163 G HN 0.587 nan 8.290 nan 0.000 0.552 164 A N 0.887 123.671 122.820 -0.061 0.000 1.869 164 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 164 A C 2.491 180.038 177.584 -0.063 0.000 1.203 164 A CA 1.830 53.823 52.037 -0.073 0.000 0.638 164 A CB -0.706 18.213 19.000 -0.135 0.000 0.831 164 A HN 0.378 nan 8.150 nan 0.000 0.450 165 L N -1.356 119.830 121.223 -0.062 0.000 2.013 165 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 165 L C 2.905 179.756 176.870 -0.031 0.000 1.073 165 L CA 1.901 56.715 54.840 -0.043 0.000 0.753 165 L CB -0.590 41.449 42.059 -0.033 0.000 0.890 165 L HN 0.390 nan 8.230 nan 0.000 0.432 166 R N -0.056 120.427 120.500 -0.029 0.000 2.115 166 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 166 R C 2.494 178.779 176.300 -0.025 0.000 1.111 166 R CA 1.510 57.596 56.100 -0.023 0.000 0.976 166 R CB -0.345 29.942 30.300 -0.021 0.000 0.870 166 R HN 0.482 nan 8.270 nan 0.000 0.445 167 S N -0.185 115.496 115.700 -0.030 0.000 2.481 167 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 167 S C 1.671 176.254 174.600 -0.028 0.000 0.996 167 S CA 0.592 58.775 58.200 -0.029 0.000 0.942 167 S CB -0.133 63.048 63.200 -0.031 0.000 0.768 167 S HN 0.314 nan 8.310 nan 0.000 0.520 168 C N 1.700 120.983 119.300 -0.029 0.000 2.688 168 C HA 0.414 4.874 4.460 -0.000 0.000 0.297 168 C C 0.804 175.781 174.990 -0.022 0.000 1.308 168 C CA -0.678 58.322 59.018 -0.028 0.000 1.726 168 C CB -1.408 26.312 27.740 -0.032 0.000 1.982 168 C HN 0.502 nan 8.230 nan 0.000 0.604 169 Q N -0.271 119.518 119.800 -0.019 0.000 2.480 169 Q HA -0.218 4.122 4.340 -0.000 0.000 0.265 169 Q C 0.132 176.125 176.000 -0.011 0.000 1.072 169 Q CA 1.102 56.897 55.803 -0.014 0.000 1.018 169 Q CB -1.447 27.284 28.738 -0.013 0.000 1.433 169 Q HN 0.741 nan 8.270 nan 0.000 0.513 170 M N -0.008 119.585 119.600 -0.012 0.000 3.590 170 M HA 0.135 4.615 4.480 -0.000 0.000 0.214 170 M C 1.123 177.419 176.300 -0.007 0.000 1.306 170 M CA -0.106 55.190 55.300 -0.007 0.000 1.479 170 M CB -0.036 32.560 32.600 -0.007 0.000 1.083 170 M HN 0.075 nan 8.290 nan 0.000 0.617 171 N N 0.859 119.555 118.700 -0.006 0.000 2.135 171 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 171 N C 1.606 177.114 175.510 -0.003 0.000 1.027 171 N CA 1.162 54.208 53.050 -0.006 0.000 0.849 171 N CB 0.204 38.688 38.487 -0.005 0.000 1.002 171 N HN 0.446 nan 8.380 nan 0.000 0.425 172 L N 1.519 122.741 121.223 -0.001 0.000 2.079 172 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 172 L C 2.391 179.262 176.870 0.002 0.000 1.081 172 L CA 1.182 56.022 54.840 0.001 0.000 0.752 172 L CB -1.031 41.029 42.059 0.002 0.000 0.896 172 L HN -0.012 nan 8.230 nan 0.000 0.433 173 V N -0.060 119.855 119.914 0.002 0.000 2.358 173 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 173 V C 2.826 178.922 176.094 0.002 0.000 1.047 173 V CA 1.426 63.728 62.300 0.004 0.000 1.035 173 V CB -0.961 30.864 31.823 0.004 0.000 0.658 173 V HN 0.450 nan 8.190 nan 0.000 0.452 174 A N 0.330 123.149 122.820 -0.002 0.000 1.892 174 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 174 A C 1.981 179.566 177.584 0.001 0.000 1.188 174 A CA 2.256 54.291 52.037 -0.003 0.000 0.631 174 A CB -0.775 18.221 19.000 -0.007 0.000 0.822 174 A HN 0.544 nan 8.150 nan 0.000 0.447 175 D N -0.443 119.957 120.400 0.001 0.000 2.106 175 D HA -0.166 4.474 4.640 -0.000 0.000 0.191 175 D C 1.822 178.124 176.300 0.004 0.000 0.997 175 D CA 1.494 55.495 54.000 0.002 0.000 0.834 175 D CB -0.595 40.206 40.800 0.001 0.000 0.956 175 D HN 0.325 nan 8.370 nan 0.000 0.448 176 L N 0.665 121.891 121.223 0.004 0.000 2.046 176 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 176 L C 2.292 179.165 176.870 0.006 0.000 1.077 176 L CA 1.245 56.088 54.840 0.005 0.000 0.747 176 L CB -0.495 41.568 42.059 0.006 0.000 0.896 176 L HN -0.102 nan 8.230 nan 0.000 0.432 177 V N -0.571 119.348 119.914 0.007 0.000 2.332 177 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 177 V C 2.575 178.673 176.094 0.007 0.000 1.055 177 V CA 1.999 64.304 62.300 0.008 0.000 1.038 177 V CB -0.665 31.164 31.823 0.011 0.000 0.651 177 V HN 0.552 nan 8.190 nan 0.000 0.450 178 Q N -0.662 119.143 119.800 0.007 0.000 2.050 178 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 178 Q C 2.425 178.429 176.000 0.006 0.000 0.980 178 Q CA 1.520 57.328 55.803 0.009 0.000 0.840 178 Q CB -0.172 28.572 28.738 0.009 0.000 0.898 178 Q HN 0.613 nan 8.270 nan 0.000 0.424 179 E N 0.009 120.211 120.200 0.005 0.000 2.110 179 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 179 E C 2.149 178.750 176.600 0.002 0.000 0.988 179 E CA 0.751 57.153 56.400 0.003 0.000 0.804 179 E CB -0.134 29.567 29.700 0.003 0.000 0.745 179 E HN 0.165 nan 8.360 nan 0.000 0.458 180 V N 1.370 121.284 119.914 0.001 0.000 2.358 180 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 180 V C 2.565 178.657 176.094 -0.003 0.000 1.047 180 V CA 1.881 64.181 62.300 -0.001 0.000 1.035 180 V CB -0.451 31.372 31.823 -0.001 0.000 0.658 180 V HN 0.202 nan 8.190 nan 0.000 0.452 181 Q N 0.391 120.189 119.800 -0.003 0.000 2.084 181 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 181 Q C 2.133 178.132 176.000 -0.001 0.000 0.978 181 Q CA 2.302 58.103 55.803 -0.004 0.000 0.844 181 Q CB -0.465 28.273 28.738 0.001 0.000 0.898 181 Q HN 0.663 nan 8.270 nan 0.000 0.426 182 Q N -0.328 119.473 119.800 0.002 0.000 2.046 182 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 182 Q C 1.892 177.892 176.000 0.000 0.000 0.975 182 Q CA 2.138 57.943 55.803 0.002 0.000 0.836 182 Q CB -0.795 27.945 28.738 0.004 0.000 0.896 182 Q HN 0.424 nan 8.270 nan 0.000 0.428 183 A N 0.673 123.492 122.820 -0.001 0.000 1.892 183 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 183 A C 2.149 179.731 177.584 -0.003 0.000 1.188 183 A CA 1.830 53.866 52.037 -0.002 0.000 0.631 183 A CB -0.592 18.407 19.000 -0.002 0.000 0.822 183 A HN 0.454 nan 8.150 nan 0.000 0.447 184 R N -0.500 119.997 120.500 -0.005 0.000 2.081 184 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 184 R C 1.610 177.906 176.300 -0.006 0.000 1.131 184 R CA 1.376 57.472 56.100 -0.007 0.000 0.960 184 R CB -0.460 29.833 30.300 -0.011 0.000 0.856 184 R HN 0.469 nan 8.270 nan 0.000 0.436 185 D N 0.754 121.151 120.400 -0.004 0.000 2.182 185 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 185 D C 1.651 177.949 176.300 -0.002 0.000 0.986 185 D CA 1.138 55.136 54.000 -0.003 0.000 0.847 185 D CB -0.008 40.792 40.800 -0.001 0.000 0.942 185 D HN 0.239 nan 8.370 nan 0.000 0.467 186 L N 0.010 121.232 121.223 -0.002 0.000 2.558 186 L HA 0.052 4.392 4.340 -0.000 0.000 0.225 186 L C 2.087 178.956 176.870 -0.002 0.000 1.128 186 L CA 0.272 55.111 54.840 -0.001 0.000 0.868 186 L CB 0.031 42.090 42.059 -0.001 0.000 1.006 186 L HN -0.071 nan 8.230 nan 0.000 0.454 187 Q N -0.443 119.355 119.800 -0.003 0.000 2.259 187 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 187 Q C 1.730 177.727 176.000 -0.004 0.000 0.938 187 Q CA 0.719 56.520 55.803 -0.003 0.000 0.872 187 Q CB 0.058 28.793 28.738 -0.004 0.000 0.971 187 Q HN 0.367 nan 8.270 nan 0.000 0.494 188 N N 0.837 119.534 118.700 -0.005 0.000 2.096 188 N HA -0.233 4.507 4.740 -0.000 0.000 0.195 188 N C 1.739 177.246 175.510 -0.004 0.000 1.017 188 N CA 1.342 54.389 53.050 -0.005 0.000 0.870 188 N CB 0.173 38.657 38.487 -0.006 0.000 1.024 188 N HN 0.006 nan 8.380 nan 0.000 0.434 189 R N -0.082 120.417 120.500 -0.003 0.000 2.062 189 R HA 0.080 4.420 4.340 -0.000 0.000 0.231 189 R C 2.302 178.601 176.300 -0.002 0.000 1.136 189 R CA 1.319 57.418 56.100 -0.002 0.000 0.948 189 R CB -0.954 29.345 30.300 -0.002 0.000 0.845 189 R HN 0.277 nan 8.270 nan 0.000 0.430 190 S N -0.418 115.281 115.700 -0.002 0.000 2.345 190 S HA 0.044 4.514 4.470 -0.000 0.000 0.219 190 S C 1.201 175.800 174.600 -0.002 0.000 1.031 190 S CA 1.059 59.258 58.200 -0.002 0.000 0.984 190 S CB -0.243 62.956 63.200 -0.002 0.000 0.874 190 S HN 0.492 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