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 3eab_1_C DATA FIRST_RESID 108 DATA SEQUENCE MGSMEAERVR VFHKQAFEYI SIALRIDEDE KAGQKEQAVE WYKKGIEELE DATA SEQUENCE KGIAVIVTGQ GEQCERARRL QAKMMTNLVM AKDRLQLLE 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 108 M HA 0.000 nan 4.480 nan 0.000 0.227 108 M C 0.000 176.302 176.300 0.003 0.000 1.140 108 M CA 0.000 55.301 55.300 0.002 0.000 0.988 108 M CB 0.000 32.602 32.600 0.003 0.000 1.302 109 G N 1.012 109.815 108.800 0.005 0.000 2.621 109 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.215 109 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.215 109 G C 0.816 175.718 174.900 0.003 0.000 1.127 109 G CA 1.680 46.784 45.100 0.006 0.000 0.747 109 G HN 0.637 nan 8.290 nan 0.000 0.561 110 S N -0.207 115.492 115.700 -0.001 0.000 2.439 110 S HA 0.064 4.534 4.470 -0.000 0.000 0.224 110 S C 2.138 176.733 174.600 -0.007 0.000 1.029 110 S CA 0.589 58.786 58.200 -0.005 0.000 0.946 110 S CB -0.142 63.053 63.200 -0.007 0.000 0.797 110 S HN 0.331 nan 8.310 nan 0.000 0.504 111 M N 1.837 121.433 119.600 -0.006 0.000 2.144 111 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 111 M C 2.059 178.355 176.300 -0.007 0.000 1.067 111 M CA 1.548 56.843 55.300 -0.009 0.000 1.095 111 M CB -0.316 32.281 32.600 -0.004 0.000 1.365 111 M HN 0.355 nan 8.290 nan 0.000 0.406 112 E N -0.470 119.733 120.200 0.006 0.000 2.028 112 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 112 E C 2.051 178.663 176.600 0.021 0.000 0.984 112 E CA 1.175 57.587 56.400 0.020 0.000 0.800 112 E CB -0.292 29.424 29.700 0.027 0.000 0.758 112 E HN 0.555 nan 8.360 nan 0.000 0.448 113 A N 1.532 124.359 122.820 0.012 0.000 1.940 113 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 113 A C 2.087 179.669 177.584 -0.003 0.000 1.176 113 A CA 1.792 53.834 52.037 0.009 0.000 0.631 113 A CB -0.439 18.561 19.000 -0.001 0.000 0.814 113 A HN 0.135 nan 8.150 nan 0.000 0.446 114 E N 0.334 120.523 120.200 -0.018 0.000 2.038 114 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 114 E C 2.192 178.748 176.600 -0.074 0.000 1.000 114 E CA 1.569 57.945 56.400 -0.040 0.000 0.803 114 E CB -0.302 29.372 29.700 -0.043 0.000 0.750 114 E HN 0.565 nan 8.360 nan 0.000 0.448 115 R N -0.250 120.201 120.500 -0.083 0.000 2.117 115 R HA -0.130 4.210 4.340 -0.000 0.000 0.243 115 R C 2.379 178.568 176.300 -0.184 0.000 1.143 115 R CA 1.488 57.476 56.100 -0.186 0.000 0.968 115 R CB -0.590 29.666 30.300 -0.073 0.000 0.863 115 R HN 0.174 nan 8.270 nan 0.000 0.444 116 V N 0.879 120.808 119.914 0.025 0.000 2.427 116 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 116 V C 2.315 178.487 176.094 0.130 0.000 1.051 116 V CA 1.641 64.034 62.300 0.156 0.000 1.048 116 V CB -0.453 31.447 31.823 0.129 0.000 0.666 116 V HN 0.314 nan 8.190 nan 0.000 0.456 117 R N 0.138 120.665 120.500 0.045 0.000 2.115 117 R HA -0.085 4.255 4.340 -0.000 0.000 0.226 117 R C 2.341 178.684 176.300 0.073 0.000 1.100 117 R CA 1.465 57.611 56.100 0.076 0.000 0.980 117 R CB -0.529 29.779 30.300 0.013 0.000 0.875 117 R HN 0.612 nan 8.270 nan 0.000 0.445 118 V N -1.226 118.646 119.914 -0.069 0.000 2.358 118 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 118 V C 1.883 177.932 176.094 -0.075 0.000 1.047 118 V CA 1.521 63.742 62.300 -0.131 0.000 1.035 118 V CB -0.785 30.874 31.823 -0.273 0.000 0.658 118 V HN -0.006 nan 8.190 nan 0.000 0.452 119 F N 1.724 121.708 119.950 0.058 0.000 2.161 119 F HA -0.045 4.482 4.527 -0.000 0.000 0.300 119 F C 2.520 178.345 175.800 0.043 0.000 1.089 119 F CA 1.901 59.934 58.000 0.056 0.000 1.282 119 F CB -1.481 37.560 39.000 0.068 0.000 1.010 119 F HN 0.452 nan 8.300 nan 0.000 0.485 120 H N 0.170 119.358 119.070 0.196 0.000 2.387 120 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 120 H C 2.290 177.691 175.328 0.122 0.000 1.090 120 H CA 2.125 58.255 56.048 0.136 0.000 1.332 120 H CB -0.148 29.655 29.762 0.068 0.000 1.386 120 H HN 0.172 nan 8.280 nan 0.000 0.516 121 K N -0.440 119.892 120.400 -0.113 0.000 2.026 121 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 121 K C 2.305 178.817 176.600 -0.147 0.000 1.048 121 K CA 1.560 57.785 56.287 -0.104 0.000 0.929 121 K CB 0.116 32.616 32.500 0.001 0.000 0.713 121 K HN 0.292 nan 8.250 nan 0.000 0.439 122 Q N 0.113 119.839 119.800 -0.124 0.000 2.030 122 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 122 Q C 2.149 177.950 176.000 -0.332 0.000 0.986 122 Q CA 1.853 57.495 55.803 -0.268 0.000 0.843 122 Q CB -0.760 27.964 28.738 -0.022 0.000 0.904 122 Q HN 0.397 nan 8.270 nan 0.000 0.420 123 A N 0.652 123.436 122.820 -0.061 0.000 1.869 123 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 123 A C 2.028 179.595 177.584 -0.027 0.000 1.203 123 A CA 1.826 53.888 52.037 0.041 0.000 0.638 123 A CB -1.090 17.958 19.000 0.080 0.000 0.831 123 A HN 0.375 nan 8.150 nan 0.000 0.450 124 F N 0.796 120.572 119.950 -0.291 0.000 2.161 124 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 124 F C 2.153 177.853 175.800 -0.167 0.000 1.089 124 F CA 2.143 60.001 58.000 -0.237 0.000 1.282 124 F CB -0.349 38.428 39.000 -0.372 0.000 1.010 124 F HN 0.374 nan 8.300 nan 0.000 0.485 125 E N -0.364 119.658 120.200 -0.296 0.000 2.031 125 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 125 E C 2.184 178.622 176.600 -0.270 0.000 0.994 125 E CA 1.953 58.136 56.400 -0.363 0.000 0.800 125 E CB -0.764 28.721 29.700 -0.358 0.000 0.752 125 E HN 0.462 nan 8.360 nan 0.000 0.447 126 Y N 0.311 120.588 120.300 -0.040 0.000 2.181 126 Y HA -0.095 4.455 4.550 -0.000 0.000 0.288 126 Y C 2.326 178.194 175.900 -0.053 0.000 1.146 126 Y CA 1.053 59.202 58.100 0.082 0.000 1.164 126 Y CB -0.620 37.965 38.460 0.209 0.000 0.982 126 Y HN 0.112 nan 8.280 nan 0.000 0.515 127 I N -1.283 119.323 120.570 0.060 0.000 2.546 127 I HA -0.201 3.969 4.170 -0.000 0.000 0.255 127 I C 2.175 178.185 176.117 -0.177 0.000 1.163 127 I CA 0.951 62.243 61.300 -0.013 0.000 1.457 127 I CB -0.390 37.663 38.000 0.088 0.000 1.092 127 I HN 0.029 nan 8.210 nan 0.000 0.434 128 S N 1.001 116.503 115.700 -0.330 0.000 2.383 128 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 128 S C 2.010 176.399 174.600 -0.352 0.000 1.026 128 S CA 1.130 59.085 58.200 -0.408 0.000 0.981 128 S CB -0.204 62.600 63.200 -0.660 0.000 0.818 128 S HN 0.323 nan 8.310 nan 0.000 0.472 129 I N 1.913 122.243 120.570 -0.400 0.000 2.142 129 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 129 I C 2.780 178.585 176.117 -0.519 0.000 1.078 129 I CA 1.120 62.088 61.300 -0.554 0.000 1.343 129 I CB -0.659 36.761 38.000 -0.967 0.000 1.046 129 I HN 0.251 nan 8.210 nan 0.000 0.405 130 A N 1.083 123.634 122.820 -0.448 0.000 1.903 130 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 130 A C 2.318 179.624 177.584 -0.464 0.000 1.191 130 A CA 1.860 53.556 52.037 -0.568 0.000 0.638 130 A CB -1.128 17.146 19.000 -1.211 0.000 0.823 130 A HN 0.428 nan 8.150 nan 0.000 0.451 131 L N -1.745 119.286 121.223 -0.320 0.000 2.191 131 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 131 L C 2.752 179.564 176.870 -0.096 0.000 1.103 131 L CA 1.572 56.352 54.840 -0.101 0.000 0.769 131 L CB -0.313 41.724 42.059 -0.036 0.000 0.908 131 L HN 0.442 nan 8.230 nan 0.000 0.438 132 R N 0.286 120.686 120.500 -0.168 0.000 2.052 132 R HA -0.100 4.240 4.340 -0.000 0.000 0.226 132 R C 2.251 178.480 176.300 -0.118 0.000 1.145 132 R CA 1.141 57.155 56.100 -0.142 0.000 0.952 132 R CB -0.123 30.062 30.300 -0.192 0.000 0.847 132 R HN 0.037 nan 8.270 nan 0.000 0.431 133 I N 1.892 122.367 120.570 -0.158 0.000 2.113 133 I HA -0.344 3.826 4.170 -0.000 0.000 0.242 133 I C 2.095 178.192 176.117 -0.032 0.000 1.064 133 I CA 1.761 63.007 61.300 -0.091 0.000 1.320 133 I CB -1.459 36.495 38.000 -0.077 0.000 1.028 133 I HN 0.396 nan 8.210 nan 0.000 0.406 134 D N 0.960 121.346 120.400 -0.023 0.000 2.126 134 D HA -0.252 4.388 4.640 -0.000 0.000 0.190 134 D C 2.084 178.408 176.300 0.039 0.000 1.001 134 D CA 1.811 55.847 54.000 0.059 0.000 0.841 134 D CB -0.056 40.832 40.800 0.146 0.000 0.949 134 D HN 0.427 nan 8.370 nan 0.000 0.446 135 E N -0.580 119.629 120.200 0.014 0.000 2.204 135 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 135 E C 1.425 178.027 176.600 0.003 0.000 0.989 135 E CA 0.958 57.365 56.400 0.011 0.000 0.824 135 E CB 0.170 29.869 29.700 -0.001 0.000 0.756 135 E HN 0.296 nan 8.360 nan 0.000 0.477 136 D N -0.076 120.320 120.400 -0.007 0.000 2.262 136 D HA -0.011 4.629 4.640 -0.000 0.000 0.212 136 D C 0.470 176.770 176.300 -0.000 0.000 0.964 136 D CA 0.390 54.384 54.000 -0.010 0.000 0.875 136 D CB 0.155 40.940 40.800 -0.025 0.000 0.996 136 D HN 0.007 nan 8.370 nan 0.000 0.497 137 E N 1.512 121.716 120.200 0.006 0.000 2.425 137 E HA -0.011 4.339 4.350 -0.000 0.000 0.258 137 E C 1.061 177.671 176.600 0.017 0.000 1.151 137 E CA 0.097 56.505 56.400 0.014 0.000 0.958 137 E CB 0.756 30.470 29.700 0.025 0.000 0.968 137 E HN -0.070 nan 8.360 nan 0.000 0.451 138 K N 0.370 120.780 120.400 0.016 0.000 2.822 138 K HA 0.209 4.529 4.320 -0.000 0.000 0.237 138 K C 0.103 176.714 176.600 0.018 0.000 1.128 138 K CA 0.098 56.394 56.287 0.015 0.000 1.317 138 K CB -0.568 31.940 32.500 0.013 0.000 1.759 138 K HN 0.542 nan 8.250 nan 0.000 0.520 139 A N -0.931 121.899 122.820 0.017 0.000 2.304 139 A HA 0.552 4.872 4.320 -0.000 0.000 0.323 139 A C 0.775 178.371 177.584 0.019 0.000 1.195 139 A CA 0.285 52.333 52.037 0.019 0.000 0.826 139 A CB 0.658 19.667 19.000 0.015 0.000 1.184 139 A HN 0.618 nan 8.150 nan 0.000 0.496 140 G N 1.479 110.293 108.800 0.024 0.000 2.349 140 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.213 140 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.213 140 G C 0.787 175.703 174.900 0.026 0.000 1.044 140 G CA 0.526 45.639 45.100 0.022 0.000 0.633 140 G HN 0.684 nan 8.290 nan 0.000 0.506 141 Q N 0.903 120.719 119.800 0.026 0.000 2.515 141 Q HA 0.291 4.631 4.340 -0.000 0.000 0.212 141 Q C 2.006 178.030 176.000 0.041 0.000 0.970 141 Q CA 0.981 56.801 55.803 0.029 0.000 0.941 141 Q CB -0.060 28.692 28.738 0.023 0.000 0.998 141 Q HN 0.636 nan 8.270 nan 0.000 0.518 142 K N 0.921 121.350 120.400 0.048 0.000 2.555 142 K HA -0.109 4.211 4.320 -0.000 0.000 0.193 142 K C 1.447 178.100 176.600 0.088 0.000 1.032 142 K CA 0.664 56.993 56.287 0.069 0.000 1.004 142 K CB 0.179 32.725 32.500 0.076 0.000 0.804 142 K HN 0.299 nan 8.250 nan 0.000 0.496 143 E N 1.465 121.706 120.200 0.068 0.000 2.409 143 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 143 E C 1.213 177.859 176.600 0.076 0.000 1.024 143 E CA 1.091 57.532 56.400 0.068 0.000 0.861 143 E CB -0.031 29.694 29.700 0.041 0.000 0.788 143 E HN 0.393 nan 8.360 nan 0.000 0.521 144 Q N 0.109 119.958 119.800 0.082 0.000 2.224 144 Q HA -0.005 4.335 4.340 -0.000 0.000 0.203 144 Q C 2.014 178.121 176.000 0.178 0.000 0.970 144 Q CA 1.414 57.281 55.803 0.106 0.000 0.865 144 Q CB -0.053 28.744 28.738 0.098 0.000 0.922 144 Q HN 0.472 nan 8.270 nan 0.000 0.445 145 A N 0.068 122.986 122.820 0.162 0.000 2.016 145 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 145 A C 2.246 179.946 177.584 0.194 0.000 1.162 145 A CA 0.455 52.588 52.037 0.160 0.000 0.662 145 A CB -0.311 18.734 19.000 0.075 0.000 0.812 145 A HN 0.168 nan 8.150 nan 0.000 0.450 146 V N 0.479 120.519 119.914 0.210 0.000 2.250 146 V HA -0.364 3.756 4.120 -0.000 0.000 0.250 146 V C 2.581 178.725 176.094 0.084 0.000 1.060 146 V CA 2.534 64.951 62.300 0.194 0.000 1.030 146 V CB -0.682 31.198 31.823 0.095 0.000 0.643 146 V HN 0.758 nan 8.190 nan 0.000 0.445 147 E N -1.377 118.785 120.200 -0.063 0.000 2.130 147 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 147 E C 2.035 178.433 176.600 -0.336 0.000 0.998 147 E CA 2.294 58.523 56.400 -0.284 0.000 0.806 147 E CB -0.162 29.232 29.700 -0.510 0.000 0.738 147 E HN 0.788 nan 8.360 nan 0.000 0.459 148 W N -0.888 120.341 121.300 -0.118 0.000 2.481 148 W HA -0.047 4.613 4.660 -0.000 0.000 0.293 148 W C 2.106 178.558 176.519 -0.113 0.000 1.201 148 W CA 0.099 57.340 57.345 -0.174 0.000 1.328 148 W CB -0.637 28.697 29.460 -0.211 0.000 1.112 148 W HN 0.113 nan 8.180 nan 0.000 0.546 149 Y N 1.442 121.860 120.300 0.196 0.000 2.062 149 Y HA -0.346 4.204 4.550 -0.000 0.000 0.276 149 Y C 2.230 178.161 175.900 0.051 0.000 1.189 149 Y CA 1.790 59.954 58.100 0.107 0.000 1.130 149 Y CB -1.240 37.264 38.460 0.073 0.000 0.959 149 Y HN -0.081 nan 8.280 nan 0.000 0.499 150 K N 0.021 120.513 120.400 0.153 0.000 2.032 150 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 150 K C 2.108 178.704 176.600 -0.006 0.000 1.048 150 K CA 1.704 58.016 56.287 0.041 0.000 0.927 150 K CB -0.200 32.282 32.500 -0.029 0.000 0.712 150 K HN 0.219 nan 8.250 nan 0.000 0.441 151 K N -0.118 120.219 120.400 -0.105 0.000 2.057 151 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 151 K C 2.271 178.918 176.600 0.077 0.000 1.049 151 K CA 1.379 57.547 56.287 -0.198 0.000 0.931 151 K CB -0.323 31.753 32.500 -0.707 0.000 0.714 151 K HN 0.309 nan 8.250 nan 0.000 0.440 152 G N 1.892 110.819 108.800 0.211 0.000 2.480 152 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 152 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 152 G C 1.518 176.536 174.900 0.197 0.000 1.200 152 G CA 0.903 46.187 45.100 0.305 0.000 0.782 152 G HN 0.161 nan 8.290 nan 0.000 0.554 153 I N 0.773 121.437 120.570 0.157 0.000 2.236 153 I HA -0.245 3.925 4.170 -0.000 0.000 0.249 153 I C 2.698 178.849 176.117 0.057 0.000 1.102 153 I CA 1.800 63.159 61.300 0.099 0.000 1.365 153 I CB -0.151 37.896 38.000 0.078 0.000 1.051 153 I HN 0.390 nan 8.210 nan 0.000 0.420 154 E N 0.613 120.842 120.200 0.049 0.000 2.107 154 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 154 E C 1.986 178.580 176.600 -0.009 0.000 0.982 154 E CA 0.793 57.197 56.400 0.007 0.000 0.809 154 E CB 0.181 29.877 29.700 -0.006 0.000 0.756 154 E HN 0.369 nan 8.360 nan 0.000 0.459 155 E N 0.871 121.113 120.200 0.070 0.000 2.072 155 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 155 E C 2.341 178.951 176.600 0.016 0.000 0.985 155 E CA 0.610 57.053 56.400 0.072 0.000 0.801 155 E CB -0.264 29.569 29.700 0.222 0.000 0.750 155 E HN 0.384 nan 8.360 nan 0.000 0.452 156 L N 0.935 122.196 121.223 0.063 0.000 2.043 156 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 156 L C 2.323 179.183 176.870 -0.016 0.000 1.075 156 L CA 1.525 56.399 54.840 0.056 0.000 0.752 156 L CB -0.487 41.619 42.059 0.080 0.000 0.891 156 L HN 0.139 nan 8.230 nan 0.000 0.432 157 E N -0.067 120.102 120.200 -0.052 0.000 2.204 157 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 157 E C 2.116 178.613 176.600 -0.172 0.000 0.989 157 E CA 0.803 57.155 56.400 -0.079 0.000 0.824 157 E CB 0.043 29.704 29.700 -0.064 0.000 0.756 157 E HN 0.478 nan 8.360 nan 0.000 0.477 158 K N 0.114 120.308 120.400 -0.345 0.000 2.167 158 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 158 K C 2.203 178.419 176.600 -0.641 0.000 1.052 158 K CA 0.928 56.795 56.287 -0.700 0.000 0.956 158 K CB 0.001 31.709 32.500 -1.321 0.000 0.735 158 K HN 0.112 nan 8.250 nan 0.000 0.451 159 G N 1.924 110.549 108.800 -0.292 0.000 2.394 159 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.215 159 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.215 159 G C 1.473 176.428 174.900 0.092 0.000 1.165 159 G CA 0.192 45.378 45.100 0.144 0.000 0.784 159 G HN 0.041 nan 8.290 nan 0.000 0.535 160 I N 1.925 122.511 120.570 0.028 0.000 2.423 160 I HA -0.136 4.034 4.170 -0.000 0.000 0.254 160 I C 3.022 179.149 176.117 0.016 0.000 1.151 160 I CA 1.265 62.581 61.300 0.027 0.000 1.421 160 I CB -1.029 36.979 38.000 0.013 0.000 1.079 160 I HN 0.258 nan 8.210 nan 0.000 0.431 161 A N 0.528 123.340 122.820 -0.014 0.000 2.123 161 A HA 0.069 4.389 4.320 -0.000 0.000 0.214 161 A C 1.252 178.854 177.584 0.030 0.000 1.152 161 A CA 0.094 52.126 52.037 -0.009 0.000 0.728 161 A CB -0.382 18.589 19.000 -0.047 0.000 0.814 161 A HN 0.150 nan 8.150 nan 0.000 0.464 162 V N 1.395 121.352 119.914 0.072 0.000 2.572 162 V HA 0.077 4.197 4.120 -0.000 0.000 0.291 162 V C 0.209 176.344 176.094 0.070 0.000 1.039 162 V CA 0.190 62.554 62.300 0.106 0.000 1.055 162 V CB 0.614 32.542 31.823 0.174 0.000 0.969 162 V HN 0.371 nan 8.190 nan 0.000 0.482 163 I N 5.470 126.073 120.570 0.056 0.000 2.308 163 I HA 0.152 4.322 4.170 -0.000 0.000 0.293 163 I C -0.123 176.017 176.117 0.038 0.000 1.078 163 I CA -0.051 61.273 61.300 0.040 0.000 1.292 163 I CB 1.063 39.081 38.000 0.031 0.000 1.423 163 I HN 0.337 nan 8.210 nan 0.000 0.493 164 V N 5.425 125.360 119.914 0.035 0.000 2.320 164 V HA 0.164 4.283 4.120 -0.000 0.000 0.265 164 V C 0.471 176.577 176.094 0.020 0.000 1.048 164 V CA -0.317 62.000 62.300 0.028 0.000 0.865 164 V CB 0.889 32.729 31.823 0.028 0.000 1.043 164 V HN 0.727 nan 8.190 nan 0.000 0.474 165 T N 3.947 118.511 114.554 0.017 0.000 2.772 165 T HA 0.785 5.135 4.350 -0.000 0.000 0.288 165 T C 0.066 174.772 174.700 0.010 0.000 0.994 165 T CA 0.503 62.611 62.100 0.013 0.000 0.951 165 T CB 0.583 69.459 68.868 0.013 0.000 0.933 165 T HN 1.190 nan 8.240 nan 0.000 0.447 166 G N 3.391 112.196 108.800 0.008 0.000 2.324 166 G HA2 0.285 4.245 3.960 -0.000 0.000 0.293 166 G HA3 0.285 4.245 3.960 -0.000 0.000 0.293 166 G C -0.398 174.504 174.900 0.004 0.000 1.297 166 G CA 0.111 45.214 45.100 0.005 0.000 0.853 166 G HN 0.601 nan 8.290 nan 0.000 0.535 167 Q N -0.438 119.363 119.800 0.002 0.000 2.442 167 Q HA 0.350 4.689 4.340 -0.000 0.000 0.228 167 Q C 1.555 177.555 176.000 -0.000 0.000 0.902 167 Q CA 1.634 57.438 55.803 0.001 0.000 0.933 167 Q CB -0.268 28.470 28.738 0.001 0.000 1.071 167 Q HN 1.170 nan 8.270 nan 0.000 0.562 168 G N 0.435 109.234 108.800 -0.001 0.000 2.712 168 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.258 168 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.258 168 G C 0.401 175.299 174.900 -0.004 0.000 1.241 168 G CA 0.256 45.355 45.100 -0.003 0.000 0.923 168 G HN 0.355 nan 8.290 nan 0.000 0.548 169 E N -0.714 119.483 120.200 -0.005 0.000 2.038 169 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 169 E C 2.523 179.118 176.600 -0.009 0.000 1.000 169 E CA 1.564 57.960 56.400 -0.007 0.000 0.803 169 E CB -0.199 29.497 29.700 -0.008 0.000 0.750 169 E HN 0.400 nan 8.360 nan 0.000 0.448 170 Q N -0.082 119.712 119.800 -0.010 0.000 2.112 170 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 170 Q C 2.512 178.507 176.000 -0.009 0.000 0.987 170 Q CA 1.643 57.439 55.803 -0.012 0.000 0.858 170 Q CB -1.123 27.608 28.738 -0.012 0.000 0.905 170 Q HN 0.427 nan 8.270 nan 0.000 0.420 171 C N 0.632 119.929 119.300 -0.005 0.000 2.446 171 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 171 C C 2.438 177.428 174.990 -0.001 0.000 1.275 171 C CA 0.608 59.626 59.018 -0.001 0.000 1.727 171 C CB -0.771 26.969 27.740 0.001 0.000 2.010 171 C HN 0.582 nan 8.230 nan 0.000 0.486 172 E N 0.436 120.635 120.200 -0.002 0.000 2.110 172 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 172 E C 2.323 178.920 176.600 -0.005 0.000 0.988 172 E CA 0.901 57.300 56.400 -0.002 0.000 0.804 172 E CB -0.217 29.482 29.700 -0.003 0.000 0.745 172 E HN 0.612 nan 8.360 nan 0.000 0.458 173 R N 0.630 121.124 120.500 -0.010 0.000 2.066 173 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 173 R C 2.495 178.785 176.300 -0.017 0.000 1.131 173 R CA 1.002 57.092 56.100 -0.016 0.000 0.955 173 R CB -0.361 29.926 30.300 -0.022 0.000 0.851 173 R HN 0.112 nan 8.270 nan 0.000 0.432 174 A N 1.552 124.364 122.820 -0.013 0.000 1.884 174 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 174 A C 2.087 179.674 177.584 0.004 0.000 1.197 174 A CA 1.602 53.635 52.037 -0.006 0.000 0.637 174 A CB -0.492 18.509 19.000 0.001 0.000 0.827 174 A HN 0.262 nan 8.150 nan 0.000 0.450 175 R N -1.516 118.988 120.500 0.007 0.000 2.189 175 R HA -0.003 4.337 4.340 -0.000 0.000 0.218 175 R C 2.318 178.624 176.300 0.010 0.000 1.074 175 R CA 1.144 57.252 56.100 0.013 0.000 0.991 175 R CB -0.176 30.131 30.300 0.012 0.000 0.883 175 R HN 0.513 nan 8.270 nan 0.000 0.457 176 R N 0.562 121.063 120.500 0.002 0.000 2.236 176 R HA -0.038 4.302 4.340 -0.000 0.000 0.208 176 R C 1.945 178.244 176.300 -0.002 0.000 1.036 176 R CA 0.405 56.505 56.100 -0.000 0.000 1.001 176 R CB 0.049 30.345 30.300 -0.007 0.000 0.896 176 R HN 0.092 nan 8.270 nan 0.000 0.464 177 L N 0.538 121.757 121.223 -0.006 0.000 2.095 177 L HA -0.045 4.295 4.340 -0.000 0.000 0.204 177 L C 1.741 178.625 176.870 0.022 0.000 1.080 177 L CA 1.610 56.444 54.840 -0.011 0.000 0.759 177 L CB -0.247 41.792 42.059 -0.033 0.000 0.914 177 L HN 0.130 nan 8.230 nan 0.000 0.439 178 Q N -0.161 119.659 119.800 0.033 0.000 2.135 178 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 178 Q C 2.207 178.231 176.000 0.041 0.000 0.981 178 Q CA 1.712 57.544 55.803 0.048 0.000 0.856 178 Q CB -0.435 28.330 28.738 0.045 0.000 0.902 178 Q HN 0.693 nan 8.270 nan 0.000 0.425 179 A N 1.279 124.116 122.820 0.028 0.000 2.015 179 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 179 A C 1.851 179.453 177.584 0.030 0.000 1.163 179 A CA 1.146 53.198 52.037 0.025 0.000 0.646 179 A CB -0.157 18.854 19.000 0.017 0.000 0.806 179 A HN 0.170 nan 8.150 nan 0.000 0.448 180 K N -0.849 119.571 120.400 0.032 0.000 2.103 180 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 180 K C 1.960 178.598 176.600 0.064 0.000 1.052 180 K CA 1.382 57.693 56.287 0.040 0.000 0.945 180 K CB -0.250 32.267 32.500 0.029 0.000 0.722 180 K HN 0.492 nan 8.250 nan 0.000 0.443 181 M N 0.399 120.044 119.600 0.076 0.000 2.175 181 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 181 M C 2.412 178.756 176.300 0.074 0.000 1.063 181 M CA 1.387 56.746 55.300 0.099 0.000 1.119 181 M CB -0.212 32.455 32.600 0.112 0.000 1.377 181 M HN 0.201 nan 8.290 nan 0.000 0.415 182 M N -0.036 119.596 119.600 0.054 0.000 2.067 182 M HA -0.204 4.276 4.480 -0.000 0.000 0.260 182 M C 1.991 178.314 176.300 0.038 0.000 1.069 182 M CA 1.852 57.175 55.300 0.039 0.000 1.117 182 M CB -0.208 32.409 32.600 0.029 0.000 1.334 182 M HN 0.148 nan 8.290 nan 0.000 0.407 183 T N 0.877 115.455 114.554 0.039 0.000 2.665 183 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 183 T C 1.319 176.046 174.700 0.045 0.000 1.035 183 T CA 2.183 64.305 62.100 0.037 0.000 1.151 183 T CB -0.712 68.178 68.868 0.037 0.000 0.862 183 T HN 0.578 nan 8.240 nan 0.000 0.438 184 N N 0.460 119.198 118.700 0.064 0.000 2.354 184 N HA 0.058 4.798 4.740 -0.000 0.000 0.179 184 N C 1.656 177.208 175.510 0.071 0.000 1.021 184 N CA 0.165 53.262 53.050 0.079 0.000 0.887 184 N CB -0.171 38.385 38.487 0.114 0.000 0.974 184 N HN 0.141 nan 8.380 nan 0.000 0.437 185 L N 0.889 122.149 121.223 0.062 0.000 2.012 185 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 185 L C 1.816 178.701 176.870 0.026 0.000 1.073 185 L CA 1.565 56.434 54.840 0.048 0.000 0.748 185 L CB -0.560 41.522 42.059 0.038 0.000 0.891 185 L HN -0.033 nan 8.230 nan 0.000 0.431 186 V N -0.449 119.477 119.914 0.019 0.000 2.307 186 V HA -0.321 3.799 4.120 -0.000 0.000 0.245 186 V C 2.584 178.674 176.094 -0.006 0.000 1.045 186 V CA 2.288 64.591 62.300 0.005 0.000 1.024 186 V CB -0.498 31.329 31.823 0.007 0.000 0.651 186 V HN 0.465 nan 8.190 nan 0.000 0.449 187 M N -0.352 119.250 119.600 0.004 0.000 2.159 187 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 187 M C 2.301 178.573 176.300 -0.046 0.000 1.063 187 M CA 2.051 57.345 55.300 -0.009 0.000 1.110 187 M CB -0.479 32.130 32.600 0.015 0.000 1.374 187 M HN 0.410 nan 8.290 nan 0.000 0.411 188 A N 0.256 123.059 122.820 -0.029 0.000 1.872 188 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 188 A C 2.070 179.560 177.584 -0.157 0.000 1.187 188 A CA 1.444 53.425 52.037 -0.093 0.000 0.614 188 A CB -0.486 18.544 19.000 0.050 0.000 0.826 188 A HN 0.367 nan 8.150 nan 0.000 0.442 189 K N -0.225 120.133 120.400 -0.070 0.000 2.089 189 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 189 K C 1.537 178.083 176.600 -0.090 0.000 1.048 189 K CA 1.709 57.956 56.287 -0.066 0.000 0.926 189 K CB -0.281 32.200 32.500 -0.031 0.000 0.714 189 K HN 0.451 nan 8.250 nan 0.000 0.448 190 D N 0.012 120.360 120.400 -0.087 0.000 2.097 190 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 190 D C 2.015 178.241 176.300 -0.123 0.000 0.989 190 D CA 1.100 55.050 54.000 -0.082 0.000 0.827 190 D CB -0.066 40.699 40.800 -0.059 0.000 0.966 190 D HN 0.043 nan 8.370 nan 0.000 0.456 191 R N 1.031 121.409 120.500 -0.202 0.000 2.092 191 R HA 0.019 4.359 4.340 -0.000 0.000 0.231 191 R C 2.329 178.449 176.300 -0.300 0.000 1.119 191 R CA 0.639 56.578 56.100 -0.267 0.000 0.970 191 R CB -0.952 29.084 30.300 -0.440 0.000 0.864 191 R HN 0.180 nan 8.270 nan 0.000 0.440 192 L N 0.200 121.210 121.223 -0.354 0.000 2.042 192 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 192 L C 2.162 178.974 176.870 -0.097 0.000 1.076 192 L CA 1.942 56.653 54.840 -0.217 0.000 0.749 192 L CB -0.319 41.652 42.059 -0.146 0.000 0.893 192 L HN 0.329 nan 8.230 nan 0.000 0.432 193 Q N 0.015 119.763 119.800 -0.087 0.000 2.084 193 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 193 Q C 2.129 178.105 176.000 -0.040 0.000 0.978 193 Q CA 1.622 57.395 55.803 -0.050 0.000 0.844 193 Q CB -0.322 28.390 28.738 -0.043 0.000 0.898 193 Q HN 0.519 nan 8.270 nan 0.000 0.426 194 L N -0.428 120.765 121.223 -0.050 0.000 2.187 194 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 194 L C 2.087 178.948 176.870 -0.016 0.000 1.100 194 L CA 0.901 55.722 54.840 -0.031 0.000 0.765 194 L CB -0.385 41.654 42.059 -0.034 0.000 0.904 194 L HN 0.291 nan 8.230 nan 0.000 0.437 195 L N -1.254 119.959 121.223 -0.017 0.000 2.168 195 L HA 0.028 4.368 4.340 -0.000 0.000 0.203 195 L C 1.420 178.299 176.870 0.016 0.000 1.078 195 L CA 0.230 55.080 54.840 0.015 0.000 0.780 195 L CB 0.014 42.103 42.059 0.049 0.000 0.939 195 L HN 0.193 nan 8.230 nan 0.000 0.451 196 E N 0.000 120.203 120.200 0.005 0.000 2.725 196 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 196 E CA 0.000 56.403 56.400 0.005 0.000 0.976 196 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 196 E HN 0.000 nan 8.360 nan 0.000 0.440