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 1mnm_1_D DATA FIRST_RESID 113 DATA SEQUENCE GLVFNVVTQD MINKSTKPYR GHRFTKENVR ILESWFAKNI ENPYLDTKGL DATA SEQUENCE ENLMKNTSLS RIQIKNWVSN RRRKEKT 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 113 G HA2 0.000 nan 3.960 nan 0.000 0.000 113 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 113 G C 0.000 174.946 174.900 0.077 0.000 0.000 113 G CA 0.000 45.141 45.100 0.068 0.000 0.000 114 L N 0.973 122.274 121.223 0.131 0.000 2.469 114 L HA 0.623 4.963 4.340 -0.000 0.000 0.253 114 L C -0.092 176.848 176.870 0.117 0.000 1.143 114 L CA -0.900 53.987 54.840 0.079 0.000 0.804 114 L CB 1.722 43.789 42.059 0.014 0.000 1.214 114 L HN 0.218 nan 8.230 nan 0.000 0.476 115 V N 0.741 120.639 119.914 -0.027 0.000 2.313 115 V HA 0.327 4.447 4.120 -0.000 0.000 0.278 115 V C -0.671 175.388 176.094 -0.058 0.000 1.017 115 V CA -0.515 61.797 62.300 0.021 0.000 0.823 115 V CB 0.536 32.348 31.823 -0.018 0.000 1.010 115 V HN 0.306 nan 8.190 nan 0.000 0.443 116 F N 2.863 122.813 119.950 0.000 0.000 2.436 116 F HA 0.470 4.997 4.527 -0.000 0.000 0.340 116 F C 0.520 176.320 175.800 0.001 0.000 1.113 116 F CA -0.749 57.252 58.000 0.000 0.000 1.022 116 F CB 1.629 40.629 39.000 0.001 0.000 1.128 116 F HN 0.539 nan 8.300 nan 0.000 0.466 117 N N 2.683 121.479 118.700 0.160 0.000 2.699 117 N HA 0.335 5.075 4.740 -0.000 0.000 0.232 117 N C -1.651 173.922 175.510 0.105 0.000 1.027 117 N CA -0.270 52.839 53.050 0.098 0.000 0.920 117 N CB 0.640 39.155 38.487 0.046 0.000 1.148 117 N HN 0.295 nan 8.380 nan 0.000 0.509 118 V N 3.508 123.482 119.914 0.101 0.000 2.405 118 V HA 0.232 4.351 4.120 -0.000 0.000 0.264 118 V C 0.014 176.135 176.094 0.044 0.000 1.048 118 V CA -0.533 61.811 62.300 0.073 0.000 0.966 118 V CB 0.736 32.587 31.823 0.046 0.000 1.015 118 V HN 0.349 nan 8.190 nan 0.000 0.477 119 V N 5.137 125.075 119.914 0.039 0.000 2.378 119 V HA 0.504 4.623 4.120 -0.000 0.000 0.288 119 V C 0.443 176.550 176.094 0.021 0.000 1.016 119 V CA -0.367 61.949 62.300 0.026 0.000 0.840 119 V CB 2.016 33.853 31.823 0.024 0.000 0.994 119 V HN 0.994 nan 8.190 nan 0.000 0.431 120 T N 0.954 115.517 114.554 0.015 0.000 2.936 120 T HA 0.318 4.668 4.350 -0.000 0.000 0.282 120 T C 0.853 175.557 174.700 0.008 0.000 1.003 120 T CA -0.316 61.790 62.100 0.010 0.000 1.005 120 T CB 1.795 70.667 68.868 0.006 0.000 1.097 120 T HN 0.556 nan 8.240 nan 0.000 0.532 121 Q N -0.050 119.754 119.800 0.005 0.000 2.084 121 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 121 Q C 1.713 177.714 176.000 0.002 0.000 0.978 121 Q CA 2.269 58.074 55.803 0.004 0.000 0.844 121 Q CB -0.387 28.353 28.738 0.003 0.000 0.898 121 Q HN 0.917 nan 8.270 nan 0.000 0.426 122 D N -0.421 119.979 120.400 -0.000 0.000 2.123 122 D HA -0.190 4.449 4.640 -0.000 0.000 0.196 122 D C 1.952 178.249 176.300 -0.005 0.000 0.992 122 D CA 1.606 55.604 54.000 -0.004 0.000 0.833 122 D CB 0.005 40.801 40.800 -0.006 0.000 0.954 122 D HN 0.292 nan 8.370 nan 0.000 0.455 123 M N -0.310 119.289 119.600 -0.001 0.000 2.080 123 M HA -0.125 4.355 4.480 -0.000 0.000 0.260 123 M C 2.305 178.606 176.300 0.002 0.000 1.068 123 M CA 1.122 56.422 55.300 0.000 0.000 1.109 123 M CB -0.410 32.193 32.600 0.006 0.000 1.342 123 M HN 0.231 nan 8.290 nan 0.000 0.405 124 I N 0.593 121.166 120.570 0.005 0.000 2.394 124 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 124 I C 1.865 177.985 176.117 0.006 0.000 1.136 124 I CA 1.633 62.937 61.300 0.006 0.000 1.425 124 I CB -0.545 37.460 38.000 0.007 0.000 1.079 124 I HN 0.200 nan 8.210 nan 0.000 0.425 125 N N 1.581 120.283 118.700 0.003 0.000 2.084 125 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 125 N C 1.763 177.276 175.510 0.005 0.000 1.030 125 N CA 1.640 54.692 53.050 0.004 0.000 0.849 125 N CB -0.262 38.226 38.487 0.001 0.000 1.012 125 N HN 0.497 nan 8.380 nan 0.000 0.423 126 K N 0.491 120.889 120.400 -0.003 0.000 2.211 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.203 126 K C 1.953 178.557 176.600 0.006 0.000 1.050 126 K CA 1.032 57.313 56.287 -0.010 0.000 0.945 126 K CB -0.063 32.417 32.500 -0.034 0.000 0.732 126 K HN 0.228 nan 8.250 nan 0.000 0.451 127 S N 0.527 116.233 115.700 0.010 0.000 2.474 127 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 127 S C 1.919 176.533 174.600 0.023 0.000 0.997 127 S CA 1.420 59.629 58.200 0.016 0.000 0.949 127 S CB -0.507 62.701 63.200 0.013 0.000 0.766 127 S HN 0.372 nan 8.310 nan 0.000 0.517 128 T N -1.572 112.997 114.554 0.024 0.000 3.065 128 T HA 0.301 4.650 4.350 -0.000 0.000 0.252 128 T C 0.405 175.132 174.700 0.044 0.000 1.099 128 T CA -0.226 61.892 62.100 0.030 0.000 1.063 128 T CB -0.196 68.686 68.868 0.023 0.000 0.948 128 T HN 0.302 nan 8.240 nan 0.000 0.506 129 K N 2.992 123.423 120.400 0.051 0.000 2.159 129 K HA 0.441 4.760 4.320 -0.000 0.000 0.266 129 K C -2.673 173.983 176.600 0.093 0.000 0.975 129 K CA -2.569 53.763 56.287 0.074 0.000 0.865 129 K CB 1.267 33.813 32.500 0.076 0.000 1.087 129 K HN 0.139 nan 8.250 nan 0.000 0.446 130 P HA -0.089 nan 4.420 nan 0.000 0.270 130 P C -0.767 176.717 177.300 0.306 0.000 1.223 130 P CA 0.130 63.346 63.100 0.195 0.000 0.785 130 P CB 0.239 32.062 31.700 0.206 0.000 0.923 131 Y N 0.242 120.570 120.300 0.047 0.000 3.178 131 Y HA -0.239 4.311 4.550 -0.001 0.000 0.200 131 Y C 1.010 176.992 175.900 0.137 0.000 1.427 131 Y CA 1.036 59.178 58.100 0.071 0.000 1.250 131 Y CB -2.371 36.126 38.460 0.061 0.000 1.421 131 Y HN 0.508 nan 8.280 nan 0.000 0.506 132 R N -1.454 119.140 120.500 0.157 0.000 3.516 132 R HA -0.200 4.140 4.340 -0.000 0.000 0.271 132 R C 1.212 177.549 176.300 0.062 0.000 1.098 132 R CA 1.259 57.432 56.100 0.122 0.000 0.732 132 R CB -1.832 28.563 30.300 0.159 0.000 1.152 132 R HN 1.494 nan 8.270 nan 0.000 0.455 133 G N -1.094 107.736 108.800 0.050 0.000 2.160 133 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.251 133 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.251 133 G C 0.252 175.064 174.900 -0.147 0.000 1.008 133 G CA 0.835 45.910 45.100 -0.042 0.000 0.724 133 G HN 0.701 nan 8.290 nan 0.000 0.514 134 H N -0.769 118.331 119.070 0.050 0.000 2.595 134 H HA 0.319 4.875 4.556 -0.001 0.000 0.265 134 H C 1.849 177.098 175.328 -0.132 0.000 0.953 134 H CA 0.713 56.754 56.048 -0.011 0.000 1.197 134 H CB 0.409 30.188 29.762 0.029 0.000 1.438 134 H HN 0.445 nan 8.280 nan 0.000 0.531 135 R N -0.128 120.358 120.500 -0.023 0.000 2.828 135 R HA 0.298 4.638 4.340 -0.000 0.000 0.264 135 R C -0.896 175.347 176.300 -0.095 0.000 1.022 135 R CA -1.003 54.976 56.100 -0.201 0.000 1.021 135 R CB 1.145 31.335 30.300 -0.183 0.000 1.163 135 R HN -0.054 nan 8.270 nan 0.000 0.494 136 F N 0.213 120.183 119.950 0.033 0.000 2.403 136 F HA 0.144 4.671 4.527 -0.000 0.000 0.320 136 F C 1.196 177.001 175.800 0.009 0.000 1.176 136 F CA -0.464 57.543 58.000 0.012 0.000 1.206 136 F CB 0.226 39.221 39.000 -0.008 0.000 1.235 136 F HN 0.336 nan 8.300 nan 0.000 0.565 137 T N 0.987 115.671 114.554 0.217 0.000 2.937 137 T HA 0.199 4.549 4.350 -0.000 0.000 0.316 137 T C 1.408 176.162 174.700 0.090 0.000 1.079 137 T CA 0.313 62.478 62.100 0.108 0.000 1.131 137 T CB 0.566 69.465 68.868 0.051 0.000 1.000 137 T HN 0.740 nan 8.240 nan 0.000 0.549 138 K N 1.697 122.139 120.400 0.071 0.000 2.152 138 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 138 K C 2.460 179.083 176.600 0.039 0.000 1.048 138 K CA 2.080 58.403 56.287 0.061 0.000 0.933 138 K CB -1.660 30.873 32.500 0.054 0.000 0.721 138 K HN 0.860 nan 8.250 nan 0.000 0.447 139 E N 1.619 121.832 120.200 0.022 0.000 2.150 139 E HA -0.170 4.179 4.350 -0.000 0.000 0.193 139 E C 2.094 178.676 176.600 -0.030 0.000 0.985 139 E CA 1.249 57.649 56.400 -0.001 0.000 0.814 139 E CB -0.644 29.052 29.700 -0.006 0.000 0.752 139 E HN 0.678 nan 8.360 nan 0.000 0.466 140 N N 0.108 118.783 118.700 -0.041 0.000 2.171 140 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 140 N C 1.907 177.329 175.510 -0.147 0.000 1.021 140 N CA 1.393 54.371 53.050 -0.121 0.000 0.854 140 N CB -0.245 38.147 38.487 -0.159 0.000 0.994 140 N HN 0.290 nan 8.380 nan 0.000 0.426 141 V N 1.502 121.394 119.914 -0.036 0.000 2.626 141 V HA -0.111 4.009 4.120 -0.000 0.000 0.252 141 V C 2.457 178.553 176.094 0.003 0.000 1.067 141 V CA 1.337 63.639 62.300 0.003 0.000 1.081 141 V CB -0.264 31.650 31.823 0.151 0.000 0.686 141 V HN 0.236 nan 8.190 nan 0.000 0.468 142 R N -0.364 120.138 120.500 0.002 0.000 2.073 142 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 142 R C 2.199 178.500 176.300 0.000 0.000 1.120 142 R CA 1.876 57.989 56.100 0.022 0.000 0.967 142 R CB -0.263 30.049 30.300 0.020 0.000 0.862 142 R HN 0.541 nan 8.270 nan 0.000 0.436 143 I N 0.855 121.394 120.570 -0.053 0.000 2.252 143 I HA -0.284 3.885 4.170 -0.000 0.000 0.245 143 I C 2.122 178.188 176.117 -0.085 0.000 1.102 143 I CA 1.095 62.358 61.300 -0.061 0.000 1.385 143 I CB -0.141 37.798 38.000 -0.102 0.000 1.064 143 I HN 0.199 nan 8.210 nan 0.000 0.414 144 L N 0.023 121.088 121.223 -0.263 0.000 2.093 144 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 144 L C 2.604 179.400 176.870 -0.123 0.000 1.085 144 L CA 1.057 55.590 54.840 -0.512 0.000 0.755 144 L CB -0.523 40.677 42.059 -1.432 0.000 0.904 144 L HN 0.186 nan 8.230 nan 0.000 0.435 145 E N -0.472 119.773 120.200 0.074 0.000 2.106 145 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 145 E C 2.376 179.161 176.600 0.309 0.000 0.984 145 E CA 1.265 57.873 56.400 0.347 0.000 0.806 145 E CB -0.123 29.735 29.700 0.264 0.000 0.750 145 E HN 0.305 nan 8.360 nan 0.000 0.458 146 S N -0.116 115.698 115.700 0.190 0.000 2.368 146 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 146 S C 1.730 176.437 174.600 0.178 0.000 1.030 146 S CA 1.412 59.701 58.200 0.148 0.000 0.999 146 S CB -0.371 62.886 63.200 0.095 0.000 0.844 146 S HN 0.480 nan 8.310 nan 0.000 0.459 147 W N 0.887 122.226 121.300 0.065 0.000 2.355 147 W HA -0.108 4.552 4.660 -0.000 0.000 0.309 147 W C 1.859 178.454 176.519 0.126 0.000 1.206 147 W CA 1.524 58.909 57.345 0.067 0.000 1.284 147 W CB -0.792 28.693 29.460 0.042 0.000 1.145 147 W HN 0.374 nan 8.180 nan 0.000 0.502 148 F N 1.226 121.398 119.950 0.370 0.000 2.095 148 F HA -0.212 4.315 4.527 0.000 0.000 0.298 148 F C 2.364 178.140 175.800 -0.041 0.000 1.104 148 F CA 2.815 60.949 58.000 0.225 0.000 1.232 148 F CB -1.000 38.272 39.000 0.454 0.000 0.987 148 F HN -0.044 nan 8.300 nan 0.000 0.475 149 A N 0.186 123.075 122.820 0.115 0.000 1.902 149 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 149 A C 2.250 179.734 177.584 -0.167 0.000 1.181 149 A CA 2.472 54.505 52.037 -0.006 0.000 0.623 149 A CB -1.407 17.637 19.000 0.073 0.000 0.818 149 A HN 0.380 nan 8.150 nan 0.000 0.443 150 K N -0.297 119.979 120.400 -0.207 0.000 2.439 150 K HA 0.004 4.324 4.320 -0.000 0.000 0.197 150 K C 1.132 177.487 176.600 -0.408 0.000 1.041 150 K CA 1.355 57.486 56.287 -0.260 0.000 0.970 150 K CB -0.634 31.730 32.500 -0.227 0.000 0.773 150 K HN 0.631 nan 8.250 nan 0.000 0.479 151 N N -0.573 117.757 118.700 -0.617 0.000 2.238 151 N HA 0.100 4.840 4.740 -0.000 0.000 0.235 151 N C 0.841 175.961 175.510 -0.650 0.000 1.209 151 N CA 0.002 52.625 53.050 -0.712 0.000 0.879 151 N CB 0.592 38.325 38.487 -1.257 0.000 1.136 151 N HN 0.270 nan 8.380 nan 0.000 0.517 152 I N 1.825 122.051 120.570 -0.573 0.000 2.248 152 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 152 I C 2.019 177.930 176.117 -0.345 0.000 1.107 152 I CA 1.746 62.715 61.300 -0.551 0.000 1.373 152 I CB 0.226 38.044 38.000 -0.303 0.000 1.055 152 I HN 0.003 nan 8.210 nan 0.000 0.418 153 E N 0.194 120.249 120.200 -0.241 0.000 2.150 153 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 153 E C 0.580 177.126 176.600 -0.089 0.000 0.985 153 E CA 0.812 57.131 56.400 -0.135 0.000 0.814 153 E CB -0.380 29.259 29.700 -0.102 0.000 0.752 153 E HN 0.507 nan 8.360 nan 0.000 0.466 154 N N -0.106 118.522 118.700 -0.120 0.000 2.710 154 N HA 0.093 4.833 4.740 -0.000 0.000 0.244 154 N C -2.756 172.724 175.510 -0.049 0.000 1.321 154 N CA -1.307 51.760 53.050 0.029 0.000 0.758 154 N CB 1.172 39.700 38.487 0.068 0.000 1.284 154 N HN -0.226 nan 8.380 nan 0.000 0.530 155 P HA 0.153 nan 4.420 nan 0.000 0.226 155 P C -1.261 175.806 177.300 -0.389 0.000 1.783 155 P CA 0.170 63.051 63.100 -0.365 0.000 0.980 155 P CB -0.691 30.714 31.700 -0.491 0.000 1.967 156 Y N -0.247 120.258 120.300 0.340 0.000 2.457 156 Y HA 0.337 4.887 4.550 -0.000 0.000 0.343 156 Y C 0.756 176.913 175.900 0.428 0.000 0.994 156 Y CA -1.215 57.083 58.100 0.330 0.000 1.031 156 Y CB 1.759 40.322 38.460 0.173 0.000 1.246 156 Y HN -0.072 nan 8.280 nan 0.000 0.449 157 L N 4.758 126.207 121.223 0.377 0.000 2.426 157 L HA 0.209 4.548 4.340 -0.000 0.000 0.271 157 L C 0.010 177.004 176.870 0.206 0.000 1.169 157 L CA 0.050 55.012 54.840 0.203 0.000 0.836 157 L CB 0.305 42.339 42.059 -0.042 0.000 1.112 157 L HN 0.690 nan 8.230 nan 0.000 0.465 158 D N 0.372 120.889 120.400 0.195 0.000 2.414 158 D HA 0.199 4.839 4.640 -0.000 0.000 0.241 158 D C 0.501 176.850 176.300 0.081 0.000 1.008 158 D CA -0.589 53.495 54.000 0.139 0.000 1.001 158 D CB 1.391 42.284 40.800 0.155 0.000 1.277 158 D HN 0.416 nan 8.370 nan 0.000 0.538 159 T N 0.054 114.643 114.554 0.057 0.000 2.699 159 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 159 T C 2.097 176.814 174.700 0.028 0.000 1.036 159 T CA 3.027 65.146 62.100 0.031 0.000 1.147 159 T CB -0.576 68.308 68.868 0.026 0.000 0.862 159 T HN 0.696 nan 8.240 nan 0.000 0.446 160 K N 1.234 121.664 120.400 0.050 0.000 2.057 160 K HA 0.120 4.440 4.320 -0.000 0.000 0.207 160 K C 2.643 179.278 176.600 0.060 0.000 1.049 160 K CA 1.615 57.932 56.287 0.051 0.000 0.931 160 K CB -1.606 30.931 32.500 0.063 0.000 0.714 160 K HN 0.489 nan 8.250 nan 0.000 0.440 161 G N 0.505 109.367 108.800 0.103 0.000 2.402 161 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.216 161 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.216 161 G C 1.658 176.494 174.900 -0.107 0.000 1.162 161 G CA 0.925 46.090 45.100 0.109 0.000 0.777 161 G HN 0.388 nan 8.290 nan 0.000 0.539 162 L N 0.815 121.966 121.223 -0.120 0.000 2.012 162 L HA -0.030 4.309 4.340 -0.000 0.000 0.210 162 L C 2.675 179.469 176.870 -0.127 0.000 1.073 162 L CA 2.156 56.896 54.840 -0.167 0.000 0.748 162 L CB -0.607 41.390 42.059 -0.104 0.000 0.891 162 L HN 0.382 nan 8.230 nan 0.000 0.431 163 E N -0.740 119.417 120.200 -0.072 0.000 2.072 163 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 163 E C 1.931 178.496 176.600 -0.059 0.000 0.985 163 E CA 1.475 57.841 56.400 -0.056 0.000 0.801 163 E CB -0.259 29.424 29.700 -0.029 0.000 0.750 163 E HN 0.615 nan 8.360 nan 0.000 0.452 164 N N 0.297 118.971 118.700 -0.044 0.000 2.309 164 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 164 N C 1.685 177.155 175.510 -0.067 0.000 1.018 164 N CA 0.539 53.570 53.050 -0.032 0.000 0.876 164 N CB 0.116 38.611 38.487 0.014 0.000 0.972 164 N HN 0.061 nan 8.380 nan 0.000 0.434 165 L N -0.083 121.066 121.223 -0.125 0.000 2.095 165 L HA -0.017 4.323 4.340 -0.000 0.000 0.204 165 L C 2.097 178.861 176.870 -0.177 0.000 1.080 165 L CA 0.808 55.538 54.840 -0.184 0.000 0.759 165 L CB -0.250 41.624 42.059 -0.308 0.000 0.914 165 L HN 0.241 nan 8.230 nan 0.000 0.439 166 M N -0.276 119.230 119.600 -0.157 0.000 2.149 166 M HA -0.266 4.214 4.480 -0.000 0.000 0.261 166 M C 2.343 178.575 176.300 -0.112 0.000 1.064 166 M CA 1.730 56.947 55.300 -0.138 0.000 1.102 166 M CB -0.345 32.190 32.600 -0.107 0.000 1.369 166 M HN 0.142 nan 8.290 nan 0.000 0.408 167 K N 0.469 120.815 120.400 -0.090 0.000 2.025 167 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 167 K C 1.328 177.885 176.600 -0.072 0.000 1.049 167 K CA 1.758 58.005 56.287 -0.068 0.000 0.933 167 K CB 0.034 32.504 32.500 -0.049 0.000 0.714 167 K HN 0.273 nan 8.250 nan 0.000 0.438 168 N N -0.479 118.172 118.700 -0.083 0.000 2.376 168 N HA -0.074 4.666 4.740 -0.000 0.000 0.177 168 N C 1.390 176.835 175.510 -0.109 0.000 1.024 168 N CA 1.558 54.559 53.050 -0.081 0.000 0.893 168 N CB 0.287 38.732 38.487 -0.069 0.000 0.980 168 N HN 0.415 nan 8.380 nan 0.000 0.439 169 T N -4.744 109.719 114.554 -0.152 0.000 2.990 169 T HA 0.202 4.552 4.350 -0.000 0.000 0.249 169 T C 0.745 175.335 174.700 -0.184 0.000 1.039 169 T CA 0.172 62.155 62.100 -0.195 0.000 1.036 169 T CB -0.027 68.661 68.868 -0.299 0.000 0.994 169 T HN -0.073 nan 8.240 nan 0.000 0.489 170 S N 0.790 116.396 115.700 -0.156 0.000 3.561 170 S HA -0.110 4.360 4.470 -0.000 0.000 0.318 170 S C 0.096 174.602 174.600 -0.157 0.000 1.181 170 S CA 0.314 58.437 58.200 -0.129 0.000 0.916 170 S CB -2.272 60.872 63.200 -0.094 0.000 0.966 170 S HN 0.667 nan 8.310 nan 0.000 0.550 171 L N 1.857 122.945 121.223 -0.225 0.000 2.375 171 L HA 0.453 4.793 4.340 -0.000 0.000 0.271 171 L C 1.178 177.943 176.870 -0.176 0.000 1.107 171 L CA -0.417 54.263 54.840 -0.267 0.000 0.806 171 L CB 1.010 42.786 42.059 -0.471 0.000 1.146 171 L HN 0.414 nan 8.230 nan 0.000 0.447 172 S N 2.090 117.718 115.700 -0.120 0.000 2.580 172 S HA 0.026 4.496 4.470 -0.000 0.000 0.266 172 S C 1.156 175.711 174.600 -0.075 0.000 1.354 172 S CA -0.200 57.956 58.200 -0.074 0.000 1.008 172 S CB 0.835 64.015 63.200 -0.034 0.000 0.898 172 S HN 0.773 nan 8.310 nan 0.000 0.555 173 R N 0.333 120.800 120.500 -0.056 0.000 2.094 173 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 173 R C 2.156 178.438 176.300 -0.031 0.000 1.137 173 R CA 1.978 58.047 56.100 -0.051 0.000 0.943 173 R CB -0.664 29.615 30.300 -0.035 0.000 0.850 173 R HN 0.761 nan 8.270 nan 0.000 0.433 174 I N 1.342 121.907 120.570 -0.007 0.000 2.361 174 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 174 I C 1.972 178.116 176.117 0.044 0.000 1.133 174 I CA 1.538 62.849 61.300 0.019 0.000 1.413 174 I CB -0.213 37.802 38.000 0.025 0.000 1.073 174 I HN 0.334 nan 8.210 nan 0.000 0.424 175 Q N 0.156 119.980 119.800 0.039 0.000 2.020 175 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 175 Q C 2.349 178.411 176.000 0.103 0.000 0.982 175 Q CA 2.205 58.068 55.803 0.101 0.000 0.838 175 Q CB -0.223 28.542 28.738 0.045 0.000 0.899 175 Q HN 0.543 nan 8.270 nan 0.000 0.423 176 I N 0.743 121.298 120.570 -0.025 0.000 2.226 176 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 176 I C 2.184 178.327 176.117 0.044 0.000 1.100 176 I CA 1.254 62.519 61.300 -0.058 0.000 1.374 176 I CB -0.315 37.575 38.000 -0.184 0.000 1.057 176 I HN 0.158 nan 8.210 nan 0.000 0.413 177 K N 0.886 121.301 120.400 0.025 0.000 2.057 177 K HA -0.167 4.152 4.320 -0.000 0.000 0.207 177 K C 1.816 178.476 176.600 0.100 0.000 1.049 177 K CA 1.788 58.102 56.287 0.046 0.000 0.931 177 K CB -0.280 32.239 32.500 0.032 0.000 0.714 177 K HN 0.405 nan 8.250 nan 0.000 0.440 178 N N -0.405 118.367 118.700 0.120 0.000 2.188 178 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 178 N C 1.483 177.085 175.510 0.154 0.000 1.018 178 N CA 0.744 53.865 53.050 0.119 0.000 0.858 178 N CB -0.074 38.481 38.487 0.112 0.000 0.989 178 N HN 0.282 nan 8.380 nan 0.000 0.426 179 W N 1.516 122.844 121.300 0.046 0.000 2.355 179 W HA -0.170 4.489 4.660 -0.001 0.000 0.309 179 W C 1.805 178.318 176.519 -0.011 0.000 1.206 179 W CA 1.016 58.392 57.345 0.051 0.000 1.284 179 W CB -0.379 29.141 29.460 0.100 0.000 1.145 179 W HN -0.230 nan 8.180 nan 0.000 0.502 180 V N 0.053 120.199 119.914 0.386 0.000 2.343 180 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 180 V C 2.439 178.544 176.094 0.019 0.000 1.051 180 V CA 2.138 64.590 62.300 0.253 0.000 1.036 180 V CB -1.423 30.557 31.823 0.263 0.000 0.654 180 V HN 0.338 nan 8.190 nan 0.000 0.451 181 S N 0.357 116.071 115.700 0.024 0.000 2.368 181 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 181 S C 1.923 176.469 174.600 -0.090 0.000 1.030 181 S CA 1.783 59.982 58.200 -0.001 0.000 0.999 181 S CB -0.427 62.791 63.200 0.030 0.000 0.844 181 S HN 0.658 nan 8.310 nan 0.000 0.459 182 N N 0.860 119.459 118.700 -0.169 0.000 2.270 182 N HA -0.034 4.706 4.740 -0.000 0.000 0.181 182 N C 1.852 177.124 175.510 -0.396 0.000 1.016 182 N CA 0.712 53.613 53.050 -0.249 0.000 0.870 182 N CB -0.419 37.903 38.487 -0.276 0.000 0.979 182 N HN 0.292 nan 8.380 nan 0.000 0.431 183 R N 1.692 121.828 120.500 -0.608 0.000 2.115 183 R HA 0.135 4.474 4.340 -0.000 0.000 0.226 183 R C 2.008 177.975 176.300 -0.555 0.000 1.100 183 R CA 1.064 56.639 56.100 -0.876 0.000 0.980 183 R CB -0.137 29.272 30.300 -1.484 0.000 0.875 183 R HN 0.137 nan 8.270 nan 0.000 0.445 184 R N -0.423 119.941 120.500 -0.227 0.000 2.075 184 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 184 R C 2.350 178.626 176.300 -0.039 0.000 1.126 184 R CA 1.597 57.701 56.100 0.007 0.000 0.963 184 R CB -0.343 29.976 30.300 0.030 0.000 0.858 184 R HN 0.199 nan 8.270 nan 0.000 0.435 185 R N 1.543 121.989 120.500 -0.091 0.000 2.096 185 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 185 R C 2.079 178.324 176.300 -0.092 0.000 1.127 185 R CA 1.849 57.905 56.100 -0.073 0.000 0.968 185 R CB -0.101 30.149 30.300 -0.082 0.000 0.861 185 R HN 0.010 nan 8.270 nan 0.000 0.440 186 K N 0.090 120.393 120.400 -0.162 0.000 2.147 186 K HA -0.192 4.127 4.320 -0.000 0.000 0.205 186 K C 1.741 178.283 176.600 -0.097 0.000 1.049 186 K CA 1.814 58.005 56.287 -0.159 0.000 0.936 186 K CB 0.076 32.422 32.500 -0.257 0.000 0.722 186 K HN 0.101 nan 8.250 nan 0.000 0.446 187 E N 0.959 121.119 120.200 -0.066 0.000 2.230 187 E HA 0.000 4.350 4.350 -0.000 0.000 0.192 187 E C -0.066 176.552 176.600 0.030 0.000 0.987 187 E CA 0.402 56.817 56.400 0.024 0.000 0.841 187 E CB 0.161 29.956 29.700 0.158 0.000 0.783 187 E HN 0.103 nan 8.360 nan 0.000 0.481 188 K N 0.685 121.096 120.400 0.017 0.000 2.455 188 K HA -0.035 4.285 4.320 -0.000 0.000 0.269 188 K C -0.264 176.343 176.600 0.011 0.000 0.972 188 K CA 0.869 57.169 56.287 0.021 0.000 0.938 188 K CB 0.099 32.608 32.500 0.016 0.000 0.931 188 K HN 0.141 nan 8.250 nan 0.000 0.507 189 T N 0.000 114.563 114.554 0.016 0.000 0.000 189 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 189 T CA 0.000 62.106 62.100 0.011 0.000 0.000 189 T CB 0.000 68.871 68.868 0.005 0.000 0.000 189 T HN 0.000 nan 8.240 nan 0.000 0.000