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_H 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 0.000 174.869 174.900 -0.052 0.000 0.946 93 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 94 E N 0.844 121.014 120.200 -0.051 0.000 2.006 94 E HA 0.034 4.384 4.350 0.000 0.000 0.192 94 E C 2.064 178.612 176.600 -0.087 0.000 0.993 94 E CA 1.516 57.877 56.400 -0.066 0.000 0.808 94 E CB -0.129 29.545 29.700 -0.042 0.000 0.764 94 E HN 0.535 nan 8.360 nan 0.000 0.449 95 E N 0.375 120.539 120.200 -0.060 0.000 2.153 95 E HA -0.224 4.126 4.350 0.000 0.000 0.194 95 E C 1.261 177.817 176.600 -0.073 0.000 0.988 95 E CA 1.125 57.491 56.400 -0.058 0.000 0.811 95 E CB 0.061 29.741 29.700 -0.034 0.000 0.746 95 E HN 0.179 nan 8.360 nan 0.000 0.466 96 D N 0.404 120.762 120.400 -0.069 0.000 2.097 96 D HA -0.160 4.480 4.640 0.000 0.000 0.195 96 D C 2.020 178.247 176.300 -0.121 0.000 0.989 96 D CA 0.791 54.752 54.000 -0.065 0.000 0.827 96 D CB -0.238 40.540 40.800 -0.038 0.000 0.966 96 D HN 0.214 nan 8.370 nan 0.000 0.456 97 L N 0.049 121.153 121.223 -0.199 0.000 2.083 97 L HA -0.191 4.149 4.340 0.000 0.000 0.209 97 L C 2.625 179.067 176.870 -0.713 0.000 1.083 97 L CA 0.658 55.224 54.840 -0.456 0.000 0.752 97 L CB -0.235 41.519 42.059 -0.509 0.000 0.899 97 L HN 0.161 nan 8.230 nan 0.000 0.433 98 C N -0.498 118.561 119.300 -0.401 0.000 2.413 98 C HA -0.230 4.230 4.460 0.000 0.000 0.277 98 C C 3.128 178.076 174.990 -0.070 0.000 1.228 98 C CA 0.932 59.830 59.018 -0.201 0.000 1.731 98 C CB -0.926 26.764 27.740 -0.083 0.000 2.042 98 C HN 0.649 nan 8.230 nan 0.000 0.468 99 A N 0.239 123.020 122.820 -0.064 0.000 1.883 99 A HA -0.026 4.294 4.320 0.000 0.000 0.217 99 A C 2.372 179.970 177.584 0.023 0.000 1.186 99 A CA 2.416 54.446 52.037 -0.011 0.000 0.624 99 A CB -1.102 17.888 19.000 -0.016 0.000 0.822 99 A HN 0.636 nan 8.150 nan 0.000 0.444 100 A N -0.890 121.934 122.820 0.006 0.000 1.883 100 A HA -0.055 4.265 4.320 0.000 0.000 0.217 100 A C 1.958 179.682 177.584 0.233 0.000 1.186 100 A CA 1.771 53.861 52.037 0.088 0.000 0.624 100 A CB -0.798 18.253 19.000 0.085 0.000 0.822 100 A HN 0.442 nan 8.150 nan 0.000 0.444 101 F N 0.891 120.858 119.950 0.029 0.000 2.095 101 F HA -0.173 4.354 4.527 0.000 0.000 0.298 101 F C 2.270 178.072 175.800 0.003 0.000 1.104 101 F CA 1.215 59.227 58.000 0.021 0.000 1.232 101 F CB -1.285 37.741 39.000 0.044 0.000 0.987 101 F HN 0.252 nan 8.300 nan 0.000 0.475 102 N N 0.362 119.184 118.700 0.204 0.000 2.104 102 N HA -0.141 4.599 4.740 0.000 0.000 0.190 102 N C 2.140 177.688 175.510 0.064 0.000 1.024 102 N CA 1.272 54.381 53.050 0.098 0.000 0.853 102 N CB -0.762 37.764 38.487 0.065 0.000 1.008 102 N HN 0.118 nan 8.380 nan 0.000 0.424 103 V N 1.517 121.472 119.914 0.069 0.000 2.307 103 V HA -0.132 3.988 4.120 0.000 0.000 0.245 103 V C 2.259 178.376 176.094 0.038 0.000 1.045 103 V CA 1.126 63.452 62.300 0.044 0.000 1.024 103 V CB -0.358 31.490 31.823 0.041 0.000 0.651 103 V HN 0.208 nan 8.190 nan 0.000 0.449 104 I N -0.694 119.908 120.570 0.053 0.000 2.163 104 I HA -0.263 3.907 4.170 0.000 0.000 0.240 104 I C 2.667 178.783 176.117 -0.002 0.000 1.081 104 I CA 1.448 62.762 61.300 0.023 0.000 1.353 104 I CB -0.622 37.388 38.000 0.016 0.000 1.054 104 I HN 0.333 nan 8.210 nan 0.000 0.407 105 C N 0.635 119.930 119.300 -0.008 0.000 2.391 105 C HA -0.259 4.201 4.460 0.000 0.000 0.276 105 C C 2.289 177.257 174.990 -0.037 0.000 1.217 105 C CA 1.623 60.616 59.018 -0.042 0.000 1.766 105 C CB -1.037 26.679 27.740 -0.039 0.000 2.046 105 C HN 0.520 nan 8.230 nan 0.000 0.475 106 D N -0.974 119.416 120.400 -0.017 0.000 2.339 106 D HA 0.050 4.690 4.640 0.000 0.000 0.217 106 D C 1.480 177.774 176.300 -0.009 0.000 1.050 106 D CA 0.502 54.492 54.000 -0.017 0.000 0.856 106 D CB -0.160 40.634 40.800 -0.010 0.000 0.922 106 D HN 0.512 nan 8.370 nan 0.000 0.518 107 N N -1.212 117.486 118.700 -0.003 0.000 2.129 107 N HA 0.034 4.774 4.740 0.000 0.000 0.222 107 N C 1.065 176.582 175.510 0.011 0.000 1.303 107 N CA 0.127 53.180 53.050 0.004 0.000 0.897 107 N CB 1.548 40.039 38.487 0.007 0.000 1.093 107 N HN 0.010 nan 8.380 nan 0.000 0.501 108 V N 0.741 120.663 119.914 0.014 0.000 2.261 108 V HA 0.128 4.248 4.120 0.000 0.000 0.235 108 V C 1.921 178.050 176.094 0.058 0.000 1.044 108 V CA 2.051 64.373 62.300 0.037 0.000 1.007 108 V CB -0.888 30.964 31.823 0.050 0.000 0.647 108 V HN 0.457 nan 8.190 nan 0.000 0.462 109 G N 0.202 109.043 108.800 0.068 0.000 2.950 109 G HA2 -0.403 3.557 3.960 0.000 0.000 0.299 109 G HA3 -0.403 3.557 3.960 0.000 0.000 0.299 109 G C 0.890 175.904 174.900 0.191 0.000 1.310 109 G CA 0.725 45.874 45.100 0.082 0.000 0.994 109 G HN 0.383 nan 8.290 nan 0.000 0.575 110 K N 1.985 122.468 120.400 0.138 0.000 2.057 110 K HA 0.129 4.449 4.320 0.000 0.000 0.207 110 K C 1.397 178.087 176.600 0.151 0.000 1.049 110 K CA 2.004 58.378 56.287 0.144 0.000 0.931 110 K CB -0.279 32.265 32.500 0.073 0.000 0.714 110 K HN 0.694 nan 8.250 nan 0.000 0.440 111 D N -0.017 120.442 120.400 0.100 0.000 2.738 111 D HA -0.018 4.622 4.640 0.000 0.000 0.246 111 D C 0.840 177.133 176.300 -0.012 0.000 1.270 111 D CA -0.525 53.475 54.000 -0.000 0.000 0.833 111 D CB -0.613 40.178 40.800 -0.015 0.000 1.040 111 D HN 0.363 nan 8.370 nan 0.000 0.487 112 W N 0.981 122.266 121.300 -0.024 0.000 2.374 112 W HA -0.077 4.584 4.660 0.000 0.000 0.288 112 W C 1.153 177.653 176.519 -0.032 0.000 1.218 112 W CA 0.158 57.484 57.345 -0.033 0.000 1.245 112 W CB -0.695 28.747 29.460 -0.030 0.000 1.126 112 W HN 0.028 nan 8.180 nan 0.000 0.545 113 R N 0.736 120.623 120.500 -1.022 0.000 2.096 113 R HA -0.151 4.189 4.340 0.000 0.000 0.235 113 R C 2.492 178.561 176.300 -0.385 0.000 1.127 113 R CA 2.037 57.586 56.100 -0.918 0.000 0.968 113 R CB -0.482 29.230 30.300 -0.980 0.000 0.861 113 R HN 0.067 nan 8.270 nan 0.000 0.440 114 R N 0.725 121.064 120.500 -0.268 0.000 2.083 114 R HA -0.173 4.168 4.340 0.000 0.000 0.237 114 R C 2.069 178.309 176.300 -0.100 0.000 1.137 114 R CA 1.425 57.437 56.100 -0.146 0.000 0.951 114 R CB -0.458 29.781 30.300 -0.101 0.000 0.851 114 R HN 0.137 nan 8.270 nan 0.000 0.434 115 L N 0.225 121.404 121.223 -0.074 0.000 2.056 115 L HA 0.059 4.399 4.340 0.000 0.000 0.207 115 L C 2.171 179.011 176.870 -0.050 0.000 1.078 115 L CA 2.135 56.946 54.840 -0.048 0.000 0.749 115 L CB -0.966 41.086 42.059 -0.012 0.000 0.901 115 L HN 0.280 nan 8.230 nan 0.000 0.433 116 A N -0.316 122.488 122.820 -0.027 0.000 1.917 116 A HA -0.269 4.051 4.320 0.000 0.000 0.219 116 A C 2.447 180.018 177.584 -0.022 0.000 1.182 116 A CA 2.045 54.083 52.037 0.001 0.000 0.633 116 A CB -0.595 18.422 19.000 0.028 0.000 0.819 116 A HN 0.516 nan 8.150 nan 0.000 0.448 117 R N -1.110 119.354 120.500 -0.060 0.000 2.081 117 R HA -0.119 4.222 4.340 0.000 0.000 0.235 117 R C 2.419 178.706 176.300 -0.022 0.000 1.131 117 R CA 1.395 57.468 56.100 -0.044 0.000 0.960 117 R CB -0.264 29.995 30.300 -0.068 0.000 0.856 117 R HN 0.546 nan 8.270 nan 0.000 0.436 118 Q N 0.505 120.286 119.800 -0.033 0.000 2.167 118 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 118 Q C 1.779 177.774 176.000 -0.008 0.000 0.970 118 Q CA 1.046 56.837 55.803 -0.021 0.000 0.855 118 Q CB 0.081 28.798 28.738 -0.036 0.000 0.911 118 Q HN 0.398 nan 8.270 nan 0.000 0.438 119 L N 0.775 121.982 121.223 -0.028 0.000 2.660 119 L HA 0.033 4.374 4.340 0.000 0.000 0.238 119 L C 0.237 177.197 176.870 0.150 0.000 1.161 119 L CA 0.088 54.931 54.840 0.004 0.000 0.937 119 L CB -0.230 41.739 42.059 -0.150 0.000 1.122 119 L HN 0.100 nan 8.230 nan 0.000 0.435 120 K N -0.515 119.937 120.400 0.087 0.000 3.035 120 K HA -0.161 4.159 4.320 0.000 0.000 0.262 120 K C -0.352 176.304 176.600 0.092 0.000 1.024 120 K CA 0.085 56.422 56.287 0.082 0.000 0.748 120 K CB -1.855 30.698 32.500 0.089 0.000 1.247 120 K HN 0.130 nan 8.250 nan 0.000 0.482 121 V N 2.074 122.039 119.914 0.085 0.000 2.408 121 V HA 0.068 4.188 4.120 0.000 0.000 0.267 121 V C 1.035 177.157 176.094 0.046 0.000 1.047 121 V CA -0.189 62.161 62.300 0.083 0.000 0.937 121 V CB 1.321 33.203 31.823 0.099 0.000 0.999 121 V HN 0.448 nan 8.190 nan 0.000 0.472 122 S N 3.011 118.735 115.700 0.041 0.000 2.569 122 S HA 0.023 4.493 4.470 0.000 0.000 0.274 122 S C 0.846 175.455 174.600 0.014 0.000 1.353 122 S CA -0.301 57.912 58.200 0.022 0.000 1.023 122 S CB 0.647 63.859 63.200 0.021 0.000 0.876 122 S HN 0.714 nan 8.310 nan 0.000 0.540 123 D N 1.707 122.106 120.400 -0.001 0.000 2.178 123 D HA -0.069 4.571 4.640 0.000 0.000 0.201 123 D C 1.851 178.152 176.300 0.002 0.000 0.980 123 D CA 1.608 55.600 54.000 -0.012 0.000 0.842 123 D CB -0.626 40.162 40.800 -0.021 0.000 0.948 123 D HN 0.756 nan 8.370 nan 0.000 0.472 124 T N 0.676 115.234 114.554 0.007 0.000 2.759 124 T HA -0.162 4.188 4.350 0.000 0.000 0.269 124 T C 1.961 176.672 174.700 0.019 0.000 1.042 124 T CA 1.216 63.322 62.100 0.010 0.000 1.140 124 T CB 0.094 68.967 68.868 0.009 0.000 0.864 124 T HN -0.008 nan 8.240 nan 0.000 0.455 125 K N 0.540 120.958 120.400 0.030 0.000 2.137 125 K HA 0.299 4.619 4.320 0.000 0.000 0.202 125 K C 2.029 178.671 176.600 0.071 0.000 1.052 125 K CA 0.490 56.805 56.287 0.046 0.000 0.961 125 K CB -0.260 32.274 32.500 0.057 0.000 0.741 125 K HN 0.290 nan 8.250 nan 0.000 0.452 126 I N 1.056 121.667 120.570 0.069 0.000 2.315 126 I HA -0.272 3.898 4.170 0.000 0.000 0.248 126 I C 1.372 177.554 176.117 0.108 0.000 1.117 126 I CA 1.099 62.460 61.300 0.101 0.000 1.404 126 I CB -0.201 37.794 38.000 -0.007 0.000 1.071 126 I HN 0.200 nan 8.210 nan 0.000 0.419 127 D N 0.717 121.147 120.400 0.051 0.000 2.104 127 D HA -0.149 4.491 4.640 0.000 0.000 0.194 127 D C 2.370 178.701 176.300 0.052 0.000 0.994 127 D CA 1.997 56.024 54.000 0.045 0.000 0.830 127 D CB -0.109 40.702 40.800 0.019 0.000 0.959 127 D HN 0.355 nan 8.370 nan 0.000 0.452 128 S N 0.311 116.032 115.700 0.036 0.000 2.406 128 S HA -0.048 4.422 4.470 0.000 0.000 0.228 128 S C 2.285 176.874 174.600 -0.017 0.000 1.020 128 S CA 0.304 58.504 58.200 0.001 0.000 0.965 128 S CB -0.411 62.782 63.200 -0.012 0.000 0.798 128 S HN 0.245 nan 8.310 nan 0.000 0.488 129 I N 1.585 122.188 120.570 0.055 0.000 2.315 129 I HA -0.126 4.044 4.170 0.000 0.000 0.248 129 I C 2.859 179.020 176.117 0.074 0.000 1.117 129 I CA 1.446 62.783 61.300 0.061 0.000 1.404 129 I CB -0.294 37.826 38.000 0.199 0.000 1.071 129 I HN 0.284 nan 8.210 nan 0.000 0.419 130 E N 1.227 121.536 120.200 0.182 0.000 2.110 130 E HA -0.225 4.126 4.350 0.000 0.000 0.193 130 E C 1.539 178.174 176.600 0.057 0.000 0.988 130 E CA 1.498 58.006 56.400 0.180 0.000 0.804 130 E CB 0.014 29.840 29.700 0.210 0.000 0.745 130 E HN 0.394 nan 8.360 nan 0.000 0.458 131 D N -0.736 119.666 120.400 0.005 0.000 2.103 131 D HA -0.086 4.554 4.640 0.000 0.000 0.199 131 D C 1.862 178.095 176.300 -0.112 0.000 0.978 131 D CA 0.846 54.823 54.000 -0.038 0.000 0.829 131 D CB -0.244 40.530 40.800 -0.043 0.000 0.981 131 D HN 0.067 nan 8.370 nan 0.000 0.464 132 R N -0.640 119.713 120.500 -0.245 0.000 2.115 132 R HA -0.061 4.279 4.340 0.000 0.000 0.230 132 R C 0.153 176.117 176.300 -0.559 0.000 1.111 132 R CA 0.947 56.726 56.100 -0.535 0.000 0.976 132 R CB 0.102 29.863 30.300 -0.899 0.000 0.870 132 R HN 0.288 nan 8.270 nan 0.000 0.445 133 Y N -0.554 119.724 120.300 -0.038 0.000 2.490 133 Y HA 0.296 4.846 4.550 0.000 0.000 0.346 133 Y C -1.823 174.035 175.900 -0.070 0.000 1.023 133 Y CA -2.022 56.038 58.100 -0.067 0.000 1.142 133 Y CB 1.734 40.128 38.460 -0.109 0.000 1.126 133 Y HN 0.117 nan 8.280 nan 0.000 0.647 134 P HA -0.105 nan 4.420 nan 0.000 0.225 134 P C 1.463 178.782 177.300 0.032 0.000 1.156 134 P CA 0.983 64.110 63.100 0.046 0.000 0.787 134 P CB 0.483 32.204 31.700 0.035 0.000 0.802 135 R N 0.270 120.791 120.500 0.036 0.000 2.056 135 R HA -0.005 4.335 4.340 0.000 0.000 0.227 135 R C 0.439 176.727 176.300 -0.020 0.000 1.149 135 R CA 1.142 57.248 56.100 0.010 0.000 0.937 135 R CB -0.367 29.940 30.300 0.011 0.000 0.835 135 R HN 0.058 nan 8.270 nan 0.000 0.430 136 N N 0.074 118.746 118.700 -0.046 0.000 2.424 136 N HA 0.141 4.882 4.740 0.000 0.000 0.271 136 N C 0.095 175.515 175.510 -0.150 0.000 0.985 136 N CA -0.258 52.737 53.050 -0.090 0.000 0.921 136 N CB 1.587 40.008 38.487 -0.109 0.000 1.149 136 N HN 0.070 nan 8.380 nan 0.000 0.492 137 L N 1.823 122.954 121.223 -0.152 0.000 2.043 137 L HA -0.215 4.125 4.340 0.000 0.000 0.212 137 L C 2.471 179.161 176.870 -0.300 0.000 1.075 137 L CA 1.735 56.427 54.840 -0.246 0.000 0.752 137 L CB -0.673 41.301 42.059 -0.141 0.000 0.891 137 L HN 0.795 nan 8.230 nan 0.000 0.432 138 T N -4.123 110.312 114.554 -0.199 0.000 2.867 138 T HA -0.220 4.130 4.350 0.000 0.000 0.268 138 T C 1.749 176.314 174.700 -0.224 0.000 1.057 138 T CA 1.312 63.304 62.100 -0.180 0.000 1.136 138 T CB -0.329 68.468 68.868 -0.119 0.000 0.874 138 T HN 0.437 nan 8.240 nan 0.000 0.466 139 E N 0.830 120.876 120.200 -0.257 0.000 2.152 139 E HA -0.074 4.276 4.350 0.000 0.000 0.192 139 E C 2.536 178.941 176.600 -0.325 0.000 0.983 139 E CA 0.330 56.528 56.400 -0.337 0.000 0.818 139 E CB 0.039 29.468 29.700 -0.451 0.000 0.758 139 E HN 0.515 nan 8.360 nan 0.000 0.467 140 R N 0.006 120.294 120.500 -0.353 0.000 2.075 140 R HA -0.090 4.250 4.340 0.000 0.000 0.232 140 R C 2.431 178.432 176.300 -0.498 0.000 1.126 140 R CA 1.269 57.078 56.100 -0.485 0.000 0.963 140 R CB -0.263 29.422 30.300 -1.024 0.000 0.858 140 R HN 0.107 nan 8.270 nan 0.000 0.435 141 V N 1.097 120.732 119.914 -0.465 0.000 2.343 141 V HA -0.253 3.867 4.120 0.000 0.000 0.247 141 V C 2.495 178.481 176.094 -0.179 0.000 1.051 141 V CA 1.763 63.925 62.300 -0.231 0.000 1.036 141 V CB -0.594 31.133 31.823 -0.160 0.000 0.654 141 V HN 0.308 nan 8.190 nan 0.000 0.451 142 R N 0.025 120.407 120.500 -0.198 0.000 2.073 142 R HA -0.234 4.106 4.340 0.000 0.000 0.234 142 R C 2.391 178.599 176.300 -0.153 0.000 1.134 142 R CA 2.027 58.009 56.100 -0.197 0.000 0.952 142 R CB -0.211 30.000 30.300 -0.149 0.000 0.850 142 R HN 0.513 nan 8.270 nan 0.000 0.433 143 E N 0.067 120.224 120.200 -0.072 0.000 2.110 143 E HA -0.119 4.231 4.350 0.000 0.000 0.193 143 E C 1.845 178.471 176.600 0.044 0.000 0.988 143 E CA 1.527 57.950 56.400 0.038 0.000 0.804 143 E CB -0.205 29.608 29.700 0.189 0.000 0.745 143 E HN 0.154 nan 8.360 nan 0.000 0.458 144 S N -0.462 115.260 115.700 0.037 0.000 2.365 144 S HA -0.146 4.324 4.470 0.000 0.000 0.225 144 S C 1.760 176.384 174.600 0.041 0.000 1.039 144 S CA 1.380 59.633 58.200 0.089 0.000 1.033 144 S CB -0.281 63.011 63.200 0.153 0.000 0.887 144 S HN 0.301 nan 8.310 nan 0.000 0.447 145 L N 0.505 121.651 121.223 -0.127 0.000 2.072 145 L HA -0.034 4.306 4.340 0.000 0.000 0.205 145 L C 2.816 179.688 176.870 0.004 0.000 1.079 145 L CA 0.867 55.553 54.840 -0.257 0.000 0.752 145 L CB -0.500 40.934 42.059 -1.042 0.000 0.906 145 L HN 0.152 nan 8.230 nan 0.000 0.436 146 R N 0.583 121.067 120.500 -0.026 0.000 2.083 146 R HA -0.146 4.194 4.340 0.000 0.000 0.237 146 R C 2.218 178.615 176.300 0.161 0.000 1.137 146 R CA 1.623 57.807 56.100 0.141 0.000 0.951 146 R CB -0.786 29.576 30.300 0.103 0.000 0.851 146 R HN 0.381 nan 8.270 nan 0.000 0.434 147 I N -0.799 119.855 120.570 0.139 0.000 2.208 147 I HA -0.296 3.874 4.170 0.000 0.000 0.245 147 I C 2.434 178.646 176.117 0.158 0.000 1.097 147 I CA 1.412 62.788 61.300 0.128 0.000 1.363 147 I CB -0.399 37.674 38.000 0.122 0.000 1.051 147 I HN 0.280 nan 8.210 nan 0.000 0.413 148 W N 2.268 123.588 121.300 0.034 0.000 2.358 148 W HA -0.237 4.423 4.660 0.000 0.000 0.303 148 W C 2.512 179.079 176.519 0.081 0.000 1.208 148 W CA 1.632 59.005 57.345 0.047 0.000 1.274 148 W CB -0.118 29.367 29.460 0.041 0.000 1.138 148 W HN -0.097 nan 8.180 nan 0.000 0.515 149 K N 0.540 120.923 120.400 -0.029 0.000 2.097 149 K HA -0.241 4.079 4.320 0.000 0.000 0.205 149 K C 2.080 178.559 176.600 -0.203 0.000 1.050 149 K CA 1.580 57.706 56.287 -0.269 0.000 0.938 149 K CB -0.820 31.772 32.500 0.154 0.000 0.718 149 K HN 0.280 nan 8.250 nan 0.000 0.442 150 N N -0.001 118.660 118.700 -0.066 0.000 2.459 150 N HA -0.101 4.640 4.740 0.000 0.000 0.181 150 N C 0.958 176.414 175.510 -0.089 0.000 1.046 150 N CA 1.148 54.165 53.050 -0.054 0.000 0.904 150 N CB 0.053 38.541 38.487 0.002 0.000 0.964 150 N HN 0.051 nan 8.380 nan 0.000 0.444 151 T N 0.232 114.708 114.554 -0.130 0.000 3.014 151 T HA 0.041 4.391 4.350 0.000 0.000 0.263 151 T C -0.270 174.322 174.700 -0.180 0.000 1.078 151 T CA 0.807 62.835 62.100 -0.121 0.000 1.135 151 T CB 0.087 68.913 68.868 -0.069 0.000 0.895 151 T HN 0.364 nan 8.240 nan 0.000 0.480 152 E N 0.419 120.440 120.200 -0.299 0.000 2.460 152 E HA 0.315 4.665 4.350 0.000 0.000 0.249 152 E C 0.263 176.710 176.600 -0.254 0.000 0.962 152 E CA -0.227 56.013 56.400 -0.268 0.000 0.787 152 E CB 1.389 30.893 29.700 -0.327 0.000 1.341 152 E HN 0.064 nan 8.360 nan 0.000 0.407 153 K N 1.637 121.942 120.400 -0.159 0.000 2.009 153 K HA -0.249 4.071 4.320 0.000 0.000 0.210 153 K C 1.751 178.282 176.600 -0.115 0.000 1.049 153 K CA 1.908 58.122 56.287 -0.122 0.000 0.929 153 K CB 0.207 32.660 32.500 -0.077 0.000 0.714 153 K HN 0.538 nan 8.250 nan 0.000 0.440 154 E N 0.043 120.188 120.200 -0.093 0.000 2.250 154 E HA -0.062 4.288 4.350 0.000 0.000 0.192 154 E C 1.041 177.605 176.600 -0.059 0.000 0.986 154 E CA 0.632 56.995 56.400 -0.063 0.000 0.849 154 E CB 0.175 29.851 29.700 -0.040 0.000 0.797 154 E HN 0.130 nan 8.360 nan 0.000 0.482 155 N N 0.872 119.514 118.700 -0.096 0.000 2.280 155 N HA 0.144 4.884 4.740 0.000 0.000 0.192 155 N C -0.430 175.025 175.510 -0.091 0.000 1.109 155 N CA 0.526 53.535 53.050 -0.069 0.000 0.855 155 N CB 1.078 39.501 38.487 -0.106 0.000 0.974 155 N HN 0.198 nan 8.380 nan 0.000 0.482 156 A N 1.213 123.898 122.820 -0.224 0.000 2.797 156 A HA 0.257 4.577 4.320 0.000 0.000 0.296 156 A C 0.757 178.382 177.584 0.068 0.000 1.580 156 A CA -0.256 51.543 52.037 -0.396 0.000 1.277 156 A CB -0.883 17.624 19.000 -0.822 0.000 1.101 156 A HN 0.183 nan 8.150 nan 0.000 0.562 157 T N -1.199 113.567 114.554 0.354 0.000 2.945 157 T HA 0.404 4.755 4.350 0.000 0.000 0.286 157 T C 1.102 176.041 174.700 0.399 0.000 1.025 157 T CA -0.299 61.998 62.100 0.329 0.000 1.039 157 T CB 1.267 70.301 68.868 0.276 0.000 1.068 157 T HN 0.223 nan 8.240 nan 0.000 0.497 158 V N 2.415 122.464 119.914 0.225 0.000 2.407 158 V HA -0.074 4.046 4.120 0.000 0.000 0.248 158 V C 3.139 179.299 176.094 0.111 0.000 1.055 158 V CA 2.209 64.604 62.300 0.159 0.000 1.049 158 V CB -1.621 30.249 31.823 0.079 0.000 0.662 158 V HN 1.072 nan 8.190 nan 0.000 0.455 159 A N -0.705 122.155 122.820 0.067 0.000 1.892 159 A HA -0.300 4.020 4.320 0.000 0.000 0.218 159 A C 2.136 179.697 177.584 -0.039 0.000 1.188 159 A CA 2.201 54.220 52.037 -0.030 0.000 0.631 159 A CB -0.797 18.132 19.000 -0.119 0.000 0.822 159 A HN 0.672 nan 8.150 nan 0.000 0.447 160 H N -0.893 118.256 119.070 0.133 0.000 2.395 160 H HA 0.033 4.589 4.556 0.000 0.000 0.299 160 H C 2.156 177.513 175.328 0.048 0.000 1.070 160 H CA 1.370 57.504 56.048 0.143 0.000 1.356 160 H CB -0.292 29.640 29.762 0.283 0.000 1.401 160 H HN 0.418 nan 8.280 nan 0.000 0.524 161 L N 0.101 121.393 121.223 0.115 0.000 2.013 161 L HA -0.186 4.154 4.340 0.000 0.000 0.212 161 L C 2.606 179.441 176.870 -0.058 0.000 1.073 161 L CA 0.875 55.642 54.840 -0.121 0.000 0.753 161 L CB -0.278 41.726 42.059 -0.092 0.000 0.890 161 L HN 0.056 nan 8.230 nan 0.000 0.432 162 V N -0.408 119.504 119.914 -0.004 0.000 2.427 162 V HA -0.183 3.937 4.120 0.000 0.000 0.248 162 V C 2.528 178.617 176.094 -0.009 0.000 1.051 162 V CA 1.785 64.080 62.300 -0.009 0.000 1.048 162 V CB -1.056 30.765 31.823 -0.003 0.000 0.666 162 V HN 0.592 nan 8.190 nan 0.000 0.456 163 G N -0.140 108.663 108.800 0.005 0.000 2.459 163 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 163 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 163 G C 1.816 176.721 174.900 0.008 0.000 1.183 163 G CA 1.155 46.265 45.100 0.016 0.000 0.776 163 G HN 0.589 nan 8.290 nan 0.000 0.552 164 A N 0.863 123.681 122.820 -0.004 0.000 1.869 164 A HA -0.089 4.231 4.320 0.000 0.000 0.218 164 A C 2.490 180.047 177.584 -0.045 0.000 1.203 164 A CA 1.765 53.777 52.037 -0.042 0.000 0.638 164 A CB -0.667 18.260 19.000 -0.123 0.000 0.831 164 A HN 0.374 nan 8.150 nan 0.000 0.450 165 L N -1.374 119.818 121.223 -0.051 0.000 2.012 165 L HA -0.240 4.100 4.340 0.000 0.000 0.210 165 L C 2.899 179.756 176.870 -0.022 0.000 1.073 165 L CA 1.865 56.683 54.840 -0.037 0.000 0.748 165 L CB -0.577 41.463 42.059 -0.032 0.000 0.891 165 L HN 0.379 nan 8.230 nan 0.000 0.431 166 R N -0.469 120.022 120.500 -0.015 0.000 2.115 166 R HA -0.069 4.271 4.340 0.000 0.000 0.230 166 R C 2.381 178.676 176.300 -0.008 0.000 1.111 166 R CA 1.333 57.428 56.100 -0.009 0.000 0.976 166 R CB -0.237 30.059 30.300 -0.006 0.000 0.870 166 R HN 0.313 nan 8.270 nan 0.000 0.445 167 S N 0.040 115.735 115.700 -0.008 0.000 2.447 167 S HA -0.079 4.391 4.470 0.000 0.000 0.233 167 S C 1.513 176.105 174.600 -0.013 0.000 1.006 167 S CA 0.677 58.873 58.200 -0.007 0.000 0.957 167 S CB 0.061 63.259 63.200 -0.003 0.000 0.773 167 S HN 0.410 nan 8.310 nan 0.000 0.507 168 C N 1.737 121.026 119.300 -0.018 0.000 2.614 168 C HA 0.316 4.776 4.460 0.000 0.000 0.299 168 C C 0.732 175.712 174.990 -0.016 0.000 1.293 168 C CA -0.698 58.308 59.018 -0.021 0.000 1.713 168 C CB -1.293 26.431 27.740 -0.027 0.000 1.890 168 C HN 0.468 nan 8.230 nan 0.000 0.602 169 Q N -0.333 119.460 119.800 -0.012 0.000 2.480 169 Q HA -0.224 4.116 4.340 0.000 0.000 0.265 169 Q C 0.104 176.100 176.000 -0.007 0.000 1.072 169 Q CA 1.099 56.897 55.803 -0.009 0.000 1.018 169 Q CB -1.544 27.189 28.738 -0.008 0.000 1.433 169 Q HN 0.749 nan 8.270 nan 0.000 0.513 170 M N -0.003 119.592 119.600 -0.008 0.000 3.590 170 M HA 0.138 4.618 4.480 0.000 0.000 0.214 170 M C 1.072 177.369 176.300 -0.005 0.000 1.306 170 M CA -0.159 55.138 55.300 -0.005 0.000 1.479 170 M CB 0.050 32.646 32.600 -0.007 0.000 1.083 170 M HN 0.046 nan 8.290 nan 0.000 0.617 171 N N 0.888 119.586 118.700 -0.004 0.000 2.171 171 N HA -0.025 4.715 4.740 0.000 0.000 0.184 171 N C 1.646 177.155 175.510 -0.001 0.000 1.021 171 N CA 1.263 54.312 53.050 -0.003 0.000 0.854 171 N CB 0.106 38.591 38.487 -0.003 0.000 0.994 171 N HN 0.508 nan 8.380 nan 0.000 0.426 172 L N 0.973 122.196 121.223 -0.000 0.000 2.079 172 L HA -0.135 4.205 4.340 0.000 0.000 0.210 172 L C 2.308 179.179 176.870 0.002 0.000 1.081 172 L CA 0.895 55.736 54.840 0.001 0.000 0.752 172 L CB -0.475 41.585 42.059 0.002 0.000 0.896 172 L HN -0.028 nan 8.230 nan 0.000 0.433 173 V N -0.060 119.856 119.914 0.002 0.000 2.307 173 V HA -0.247 3.873 4.120 0.000 0.000 0.245 173 V C 2.776 178.872 176.094 0.003 0.000 1.045 173 V CA 1.667 63.970 62.300 0.004 0.000 1.024 173 V CB -0.874 30.951 31.823 0.003 0.000 0.651 173 V HN 0.465 nan 8.190 nan 0.000 0.449 174 A N 0.229 123.049 122.820 -0.001 0.000 1.892 174 A HA -0.299 4.021 4.320 0.000 0.000 0.218 174 A C 1.996 179.580 177.584 0.001 0.000 1.188 174 A CA 2.228 54.264 52.037 -0.002 0.000 0.631 174 A CB -0.765 18.231 19.000 -0.006 0.000 0.822 174 A HN 0.549 nan 8.150 nan 0.000 0.447 175 D N -0.462 119.939 120.400 0.001 0.000 2.116 175 D HA -0.163 4.477 4.640 0.000 0.000 0.193 175 D C 1.825 178.127 176.300 0.004 0.000 0.998 175 D CA 1.483 55.484 54.000 0.002 0.000 0.836 175 D CB -0.526 40.274 40.800 0.001 0.000 0.951 175 D HN 0.330 nan 8.370 nan 0.000 0.449 176 L N 0.710 121.936 121.223 0.005 0.000 2.046 176 L HA -0.116 4.224 4.340 0.000 0.000 0.208 176 L C 2.317 179.193 176.870 0.010 0.000 1.077 176 L CA 1.212 56.057 54.840 0.007 0.000 0.747 176 L CB -0.554 41.510 42.059 0.008 0.000 0.896 176 L HN -0.120 nan 8.230 nan 0.000 0.432 177 V N -0.534 119.387 119.914 0.013 0.000 2.407 177 V HA -0.330 3.790 4.120 0.000 0.000 0.248 177 V C 2.589 178.691 176.094 0.014 0.000 1.055 177 V CA 1.886 64.197 62.300 0.018 0.000 1.049 177 V CB -0.563 31.274 31.823 0.023 0.000 0.662 177 V HN 0.556 nan 8.190 nan 0.000 0.455 178 Q N -0.734 119.072 119.800 0.009 0.000 2.050 178 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 178 Q C 2.399 178.402 176.000 0.005 0.000 0.980 178 Q CA 1.437 57.244 55.803 0.006 0.000 0.840 178 Q CB -0.150 28.589 28.738 0.002 0.000 0.898 178 Q HN 0.602 nan 8.270 nan 0.000 0.424 179 E N 0.060 120.262 120.200 0.005 0.000 2.106 179 E HA -0.122 4.229 4.350 0.000 0.000 0.192 179 E C 2.144 178.746 176.600 0.004 0.000 0.984 179 E CA 0.704 57.106 56.400 0.003 0.000 0.806 179 E CB -0.178 29.524 29.700 0.003 0.000 0.750 179 E HN 0.154 nan 8.360 nan 0.000 0.458 180 V N 1.361 121.278 119.914 0.006 0.000 2.358 180 V HA -0.252 3.868 4.120 0.000 0.000 0.246 180 V C 2.552 178.648 176.094 0.004 0.000 1.047 180 V CA 1.846 64.149 62.300 0.006 0.000 1.035 180 V CB -0.425 31.403 31.823 0.009 0.000 0.658 180 V HN 0.204 nan 8.190 nan 0.000 0.452 181 Q N 0.445 120.249 119.800 0.005 0.000 2.084 181 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 181 Q C 2.142 178.143 176.000 0.002 0.000 0.978 181 Q CA 2.312 58.117 55.803 0.004 0.000 0.844 181 Q CB -0.421 28.321 28.738 0.008 0.000 0.898 181 Q HN 0.686 nan 8.270 nan 0.000 0.426 182 Q N -0.533 119.269 119.800 0.002 0.000 2.079 182 Q HA -0.017 4.323 4.340 0.000 0.000 0.200 182 Q C 1.876 177.877 176.000 0.000 0.000 0.974 182 Q CA 1.891 57.695 55.803 0.001 0.000 0.840 182 Q CB -0.622 28.117 28.738 0.001 0.000 0.898 182 Q HN 0.430 nan 8.270 nan 0.000 0.430 183 A N 0.716 123.536 122.820 0.000 0.000 1.883 183 A HA -0.246 4.074 4.320 0.000 0.000 0.217 183 A C 2.127 179.710 177.584 -0.001 0.000 1.186 183 A CA 1.813 53.850 52.037 -0.000 0.000 0.624 183 A CB -0.583 18.417 19.000 0.001 0.000 0.822 183 A HN 0.439 nan 8.150 nan 0.000 0.444 184 R N -0.297 120.202 120.500 -0.002 0.000 2.096 184 R HA -0.102 4.238 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 1.335 57.433 56.100 -0.003 0.000 0.968 184 R CB -0.377 29.919 30.300 -0.005 0.000 0.861 184 R HN 0.542 nan 8.270 nan 0.000 0.440 185 D N 0.734 121.133 120.400 -0.002 0.000 2.221 185 D HA -0.150 4.490 4.640 0.000 0.000 0.204 185 D C 1.647 177.946 176.300 -0.002 0.000 0.982 185 D CA 1.118 55.117 54.000 -0.002 0.000 0.857 185 D CB 0.028 40.827 40.800 -0.001 0.000 0.934 185 D HN 0.274 nan 8.370 nan 0.000 0.475 186 L N 0.155 121.377 121.223 -0.002 0.000 2.558 186 L HA 0.035 4.375 4.340 0.000 0.000 0.225 186 L C 2.215 179.084 176.870 -0.002 0.000 1.128 186 L CA 0.272 55.111 54.840 -0.001 0.000 0.868 186 L CB 0.003 42.062 42.059 -0.001 0.000 1.006 186 L HN -0.121 nan 8.230 nan 0.000 0.454 187 Q N -0.407 119.392 119.800 -0.002 0.000 2.259 187 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 187 Q C 1.716 177.714 176.000 -0.003 0.000 0.938 187 Q CA 0.733 56.535 55.803 -0.002 0.000 0.872 187 Q CB 0.031 28.768 28.738 -0.003 0.000 0.971 187 Q HN 0.396 nan 8.270 nan 0.000 0.494 188 N N 0.841 119.539 118.700 -0.003 0.000 2.096 188 N HA -0.237 4.504 4.740 0.000 0.000 0.195 188 N C 1.784 177.292 175.510 -0.003 0.000 1.017 188 N CA 1.330 54.378 53.050 -0.003 0.000 0.870 188 N CB 0.182 38.667 38.487 -0.004 0.000 1.024 188 N HN -0.019 nan 8.380 nan 0.000 0.434 189 R N 0.037 120.536 120.500 -0.002 0.000 2.057 189 R HA 0.054 4.394 4.340 0.000 0.000 0.229 189 R C 2.371 178.670 176.300 -0.002 0.000 1.136 189 R CA 1.579 57.678 56.100 -0.002 0.000 0.952 189 R CB -1.043 29.256 30.300 -0.002 0.000 0.848 189 R HN 0.432 nan 8.270 nan 0.000 0.430 190 S N -0.665 115.034 115.700 -0.002 0.000 2.345 190 S HA 0.077 4.547 4.470 0.000 0.000 0.219 190 S C 1.353 175.952 174.600 -0.002 0.000 1.031 190 S CA 0.684 58.883 58.200 -0.002 0.000 0.984 190 S CB -0.447 62.752 63.200 -0.001 0.000 0.874 190 S HN 0.400 nan 8.310 nan 0.000 0.451 191 G N 0.000 108.799 108.800 -0.002 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 45.099 45.100 -0.002 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925