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 2hod_1_A DATA FIRST_RESID 119 DATA SEQUENCE IEVLKRKVIE KVQHIQLLQK NVRAQLVDMK RLEVDIDIKI RSCRGSCSRA DATA SEQUENCE LAREVDLKDY EDQQKQLEQV IAKD 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 119 I HA 0.000 nan 4.170 nan 0.000 0.000 119 I C 0.000 176.118 176.117 0.002 0.000 0.000 119 I CA 0.000 61.301 61.300 0.002 0.000 0.000 119 I CB 0.000 38.001 38.000 0.001 0.000 0.000 120 E N 1.839 122.041 120.200 0.002 0.000 2.653 120 E HA -0.027 4.327 4.350 0.006 0.000 0.264 120 E C 0.712 177.314 176.600 0.003 0.000 0.949 120 E CA 0.784 57.186 56.400 0.002 0.000 0.953 120 E CB 1.205 30.907 29.700 0.003 0.000 0.925 120 E HN 0.438 nan 8.360 nan 0.000 0.475 121 V N 3.099 123.015 119.914 0.003 0.000 3.981 121 V HA 0.224 4.347 4.120 0.006 0.000 0.186 121 V C 0.784 176.881 176.094 0.004 0.000 0.946 121 V CA 0.790 63.092 62.300 0.003 0.000 1.145 121 V CB -0.668 31.157 31.823 0.003 0.000 1.023 121 V HN 0.778 nan 8.190 nan 0.000 0.347 122 L N -2.464 118.762 121.223 0.005 0.000 4.306 122 L HA 0.347 4.690 4.340 0.006 0.000 0.236 122 L C -0.062 176.813 176.870 0.007 0.000 1.058 122 L CA -0.236 54.607 54.840 0.006 0.000 1.406 122 L CB -0.264 41.799 42.059 0.007 0.000 1.921 122 L HN 0.752 nan 8.230 nan 0.000 0.720 123 K N -0.023 120.381 120.400 0.007 0.000 2.367 123 K HA 0.235 4.559 4.320 0.006 0.000 0.194 123 K C 1.140 177.747 176.600 0.010 0.000 1.027 123 K CA -0.265 56.026 56.287 0.008 0.000 1.075 123 K CB 0.322 32.826 32.500 0.007 0.000 0.845 123 K HN 0.517 nan 8.250 nan 0.000 0.529 124 R N 1.947 122.454 120.500 0.010 0.000 2.088 124 R HA 0.006 4.350 4.340 0.006 0.000 0.232 124 R C 2.070 178.380 176.300 0.018 0.000 1.136 124 R CA 1.376 57.483 56.100 0.012 0.000 0.926 124 R CB -0.463 29.843 30.300 0.010 0.000 0.837 124 R HN 0.027 nan 8.270 nan 0.000 0.429 125 K N 0.510 120.922 120.400 0.019 0.000 2.127 125 K HA -0.141 4.182 4.320 0.006 0.000 0.208 125 K C 2.021 178.639 176.600 0.030 0.000 1.047 125 K CA 1.226 57.529 56.287 0.027 0.000 0.927 125 K CB -0.643 31.869 32.500 0.020 0.000 0.716 125 K HN 0.064 nan 8.250 nan 0.000 0.450 126 V N 1.809 121.736 119.914 0.022 0.000 2.214 126 V HA -0.281 3.843 4.120 0.006 0.000 0.244 126 V C 2.426 178.536 176.094 0.028 0.000 1.045 126 V CA 1.902 64.215 62.300 0.022 0.000 0.993 126 V CB -0.458 31.374 31.823 0.015 0.000 0.633 126 V HN 0.247 nan 8.190 nan 0.000 0.449 127 I N 0.077 120.660 120.570 0.021 0.000 2.113 127 I HA -0.356 3.817 4.170 0.006 0.000 0.242 127 I C 2.771 178.904 176.117 0.027 0.000 1.057 127 I CA 2.309 63.621 61.300 0.019 0.000 1.314 127 I CB -0.377 37.629 38.000 0.010 0.000 1.022 127 I HN 0.538 nan 8.210 nan 0.000 0.408 128 E N 0.801 121.022 120.200 0.033 0.000 2.333 128 E HA -0.264 4.090 4.350 0.006 0.000 0.200 128 E C 1.746 178.417 176.600 0.119 0.000 1.010 128 E CA 1.223 57.652 56.400 0.049 0.000 0.841 128 E CB 0.171 29.906 29.700 0.060 0.000 0.757 128 E HN 0.424 nan 8.360 nan 0.000 0.508 129 K N 0.181 120.645 120.400 0.106 0.000 2.121 129 K HA 0.017 4.340 4.320 0.006 0.000 0.203 129 K C 2.136 178.802 176.600 0.109 0.000 1.041 129 K CA 0.661 57.026 56.287 0.130 0.000 0.969 129 K CB -1.101 31.437 32.500 0.063 0.000 0.799 129 K HN 0.054 nan 8.250 nan 0.000 0.456 130 V N 3.247 123.197 119.914 0.061 0.000 2.688 130 V HA -0.284 3.840 4.120 0.006 0.000 0.256 130 V C 2.302 178.421 176.094 0.041 0.000 1.084 130 V CA 2.318 64.644 62.300 0.043 0.000 1.103 130 V CB -0.344 31.494 31.823 0.025 0.000 0.688 130 V HN 0.488 nan 8.190 nan 0.000 0.480 131 Q N -2.148 117.674 119.800 0.037 0.000 2.163 131 Q HA -0.180 4.163 4.340 0.006 0.000 0.198 131 Q C 2.062 178.067 176.000 0.007 0.000 0.954 131 Q CA 1.376 57.180 55.803 0.002 0.000 0.851 131 Q CB -0.580 28.137 28.738 -0.035 0.000 0.928 131 Q HN 0.636 nan 8.270 nan 0.000 0.459 132 H N 0.284 119.355 119.070 0.002 0.000 2.568 132 H HA 0.070 4.629 4.556 0.006 0.000 0.281 132 H C 1.400 176.729 175.328 0.002 0.000 1.028 132 H CA 0.944 56.993 56.048 0.002 0.000 1.199 132 H CB 0.287 30.050 29.762 0.002 0.000 1.352 132 H HN 0.388 nan 8.280 nan 0.000 0.605 133 I N -0.522 120.118 120.570 0.116 0.000 2.685 133 I HA -0.170 4.003 4.170 0.006 0.000 0.251 133 I C 2.228 178.373 176.117 0.046 0.000 1.102 133 I CA 0.232 61.575 61.300 0.071 0.000 1.442 133 I CB -0.062 37.967 38.000 0.048 0.000 1.194 133 I HN 0.070 nan 8.210 nan 0.000 0.448 134 Q N 0.830 120.648 119.800 0.030 0.000 2.290 134 Q HA -0.256 4.087 4.340 0.006 0.000 0.211 134 Q C 2.217 178.225 176.000 0.014 0.000 0.991 134 Q CA 1.383 57.195 55.803 0.015 0.000 0.893 134 Q CB -0.217 28.522 28.738 0.002 0.000 0.913 134 Q HN 0.468 nan 8.270 nan 0.000 0.428 135 L N 0.600 121.835 121.223 0.021 0.000 1.994 135 L HA -0.100 4.243 4.340 0.006 0.000 0.208 135 L C 1.237 178.126 176.870 0.032 0.000 1.071 135 L CA 1.572 56.426 54.840 0.022 0.000 0.745 135 L CB -0.454 41.630 42.059 0.041 0.000 0.892 135 L HN 0.282 nan 8.230 nan 0.000 0.431 136 L N 0.414 121.663 121.223 0.043 0.000 2.873 136 L HA 0.066 4.409 4.340 0.006 0.000 0.236 136 L C 1.098 177.984 176.870 0.027 0.000 1.375 136 L CA 0.084 54.945 54.840 0.035 0.000 1.239 136 L CB -0.075 42.007 42.059 0.038 0.000 1.603 136 L HN 0.444 nan 8.230 nan 0.000 0.430 137 Q N -0.680 119.133 119.800 0.022 0.000 2.181 137 Q HA -0.016 4.328 4.340 0.006 0.000 0.244 137 Q C 1.695 177.705 176.000 0.016 0.000 0.745 137 Q CA -0.082 55.732 55.803 0.018 0.000 0.934 137 Q CB 0.719 29.467 28.738 0.016 0.000 1.220 137 Q HN 0.274 nan 8.270 nan 0.000 0.478 138 K N 0.843 121.252 120.400 0.015 0.000 2.067 138 K HA 0.039 4.362 4.320 0.006 0.000 0.203 138 K C 1.450 178.059 176.600 0.015 0.000 1.048 138 K CA 1.585 57.879 56.287 0.012 0.000 0.954 138 K CB -0.017 32.488 32.500 0.009 0.000 0.737 138 K HN -0.051 nan 8.250 nan 0.000 0.444 139 N N 0.847 119.558 118.700 0.018 0.000 2.069 139 N HA -0.159 4.584 4.740 0.006 0.000 0.191 139 N C 1.818 177.341 175.510 0.022 0.000 1.031 139 N CA 1.898 54.960 53.050 0.020 0.000 0.852 139 N CB -0.567 37.933 38.487 0.023 0.000 1.018 139 N HN 0.282 nan 8.380 nan 0.000 0.423 140 V N -0.200 119.728 119.914 0.023 0.000 2.233 140 V HA -0.196 3.928 4.120 0.006 0.000 0.247 140 V C 2.283 178.395 176.094 0.030 0.000 1.050 140 V CA 1.893 64.209 62.300 0.026 0.000 1.010 140 V CB -0.900 30.937 31.823 0.024 0.000 0.637 140 V HN 0.148 nan 8.190 nan 0.000 0.444 141 R N 0.771 121.286 120.500 0.026 0.000 2.204 141 R HA -0.213 4.130 4.340 0.006 0.000 0.253 141 R C 2.240 178.555 176.300 0.026 0.000 1.172 141 R CA 1.877 57.993 56.100 0.027 0.000 0.994 141 R CB -0.683 29.629 30.300 0.020 0.000 0.874 141 R HN 0.741 nan 8.270 nan 0.000 0.462 142 A N -0.198 122.635 122.820 0.022 0.000 1.854 142 A HA -0.178 4.146 4.320 0.006 0.000 0.214 142 A C 1.986 179.584 177.584 0.024 0.000 1.192 142 A CA 1.197 53.245 52.037 0.018 0.000 0.611 142 A CB -0.566 18.443 19.000 0.015 0.000 0.832 142 A HN 0.337 nan 8.150 nan 0.000 0.442 143 Q N -0.568 119.252 119.800 0.032 0.000 1.956 143 Q HA -0.209 4.135 4.340 0.006 0.000 0.208 143 Q C 1.898 177.937 176.000 0.066 0.000 0.998 143 Q CA 2.011 57.840 55.803 0.043 0.000 0.855 143 Q CB -0.759 28.005 28.738 0.043 0.000 0.928 143 Q HN 0.461 nan 8.270 nan 0.000 0.418 144 L N -0.610 120.661 121.223 0.080 0.000 2.171 144 L HA -0.200 4.144 4.340 0.006 0.000 0.216 144 L C 1.927 178.865 176.870 0.112 0.000 1.084 144 L CA 1.746 56.664 54.840 0.130 0.000 0.771 144 L CB -0.461 41.658 42.059 0.100 0.000 0.890 144 L HN 0.242 nan 8.230 nan 0.000 0.437 145 V N -1.589 118.351 119.914 0.042 0.000 3.125 145 V HA -0.050 4.074 4.120 0.006 0.000 0.249 145 V C 2.059 178.130 176.094 -0.039 0.000 1.113 145 V CA 1.005 63.298 62.300 -0.011 0.000 1.106 145 V CB -0.027 31.792 31.823 -0.007 0.000 0.768 145 V HN 0.409 nan 8.190 nan 0.000 0.468 146 D N 0.556 120.950 120.400 -0.010 0.000 2.182 146 D HA -0.186 4.458 4.640 0.006 0.000 0.201 146 D C 1.985 178.263 176.300 -0.037 0.000 0.986 146 D CA 1.530 55.520 54.000 -0.016 0.000 0.847 146 D CB 0.050 40.853 40.800 0.006 0.000 0.942 146 D HN 0.223 nan 8.370 nan 0.000 0.467 147 M N -0.158 119.424 119.600 -0.030 0.000 2.435 147 M HA 0.042 4.526 4.480 0.006 0.000 0.265 147 M C 2.049 178.138 176.300 -0.352 0.000 1.104 147 M CA 0.538 55.799 55.300 -0.064 0.000 1.140 147 M CB -0.744 31.949 32.600 0.154 0.000 1.372 147 M HN 0.014 nan 8.290 nan 0.000 0.456 148 K N 0.587 120.723 120.400 -0.439 0.000 2.442 148 K HA -0.089 4.234 4.320 0.006 0.000 0.198 148 K C 1.646 178.054 176.600 -0.321 0.000 1.044 148 K CA 0.948 56.878 56.287 -0.595 0.000 0.948 148 K CB 0.290 32.590 32.500 -0.335 0.000 0.762 148 K HN 0.267 nan 8.250 nan 0.000 0.472 149 R N -1.075 119.303 120.500 -0.204 0.000 2.435 149 R HA 0.063 4.407 4.340 0.006 0.000 0.221 149 R C 1.687 177.931 176.300 -0.093 0.000 0.885 149 R CA -0.126 55.900 56.100 -0.124 0.000 1.018 149 R CB 0.101 30.353 30.300 -0.081 0.000 1.259 149 R HN 0.049 nan 8.270 nan 0.000 0.597 150 L N 1.935 123.105 121.223 -0.089 0.000 2.095 150 L HA -0.024 4.320 4.340 0.006 0.000 0.204 150 L C 2.119 178.961 176.870 -0.047 0.000 1.080 150 L CA 2.092 56.902 54.840 -0.049 0.000 0.759 150 L CB -0.517 41.527 42.059 -0.025 0.000 0.914 150 L HN 0.048 nan 8.230 nan 0.000 0.439 151 E N 0.143 120.298 120.200 -0.075 0.000 2.086 151 E HA -0.219 4.134 4.350 0.006 0.000 0.200 151 E C 1.733 178.308 176.600 -0.041 0.000 1.012 151 E CA 2.759 59.132 56.400 -0.044 0.000 0.812 151 E CB -0.681 28.968 29.700 -0.085 0.000 0.743 151 E HN 0.401 nan 8.360 nan 0.000 0.453 152 V N -0.905 118.966 119.914 -0.071 0.000 3.380 152 V HA 0.028 4.152 4.120 0.006 0.000 0.268 152 V C 1.746 177.820 176.094 -0.034 0.000 1.168 152 V CA 1.536 63.806 62.300 -0.050 0.000 1.156 152 V CB -0.569 31.216 31.823 -0.063 0.000 0.785 152 V HN 0.160 nan 8.190 nan 0.000 0.487 153 D N 0.552 120.932 120.400 -0.032 0.000 2.194 153 D HA 0.008 4.652 4.640 0.006 0.000 0.204 153 D C 1.853 178.144 176.300 -0.014 0.000 0.964 153 D CA 1.081 55.068 54.000 -0.022 0.000 0.846 153 D CB 0.011 40.799 40.800 -0.020 0.000 0.962 153 D HN 0.462 nan 8.370 nan 0.000 0.490 154 I N 0.019 120.582 120.570 -0.011 0.000 2.206 154 I HA -0.130 4.043 4.170 0.006 0.000 0.239 154 I C 2.028 178.143 176.117 -0.003 0.000 1.078 154 I CA 1.049 62.346 61.300 -0.004 0.000 1.367 154 I CB -0.397 37.604 38.000 0.002 0.000 1.078 154 I HN 0.003 nan 8.210 nan 0.000 0.413 155 D N 1.590 121.989 120.400 -0.003 0.000 2.200 155 D HA -0.259 4.384 4.640 0.006 0.000 0.192 155 D C 2.014 178.312 176.300 -0.002 0.000 1.008 155 D CA 1.879 55.879 54.000 -0.000 0.000 0.872 155 D CB -0.100 40.698 40.800 -0.002 0.000 0.923 155 D HN 0.349 nan 8.370 nan 0.000 0.447 156 I N -0.852 119.714 120.570 -0.007 0.000 2.500 156 I HA -0.105 4.069 4.170 0.006 0.000 0.252 156 I C 2.172 178.286 176.117 -0.004 0.000 1.142 156 I CA 0.551 61.847 61.300 -0.006 0.000 1.451 156 I CB -0.101 37.894 38.000 -0.010 0.000 1.093 156 I HN -0.033 nan 8.210 nan 0.000 0.430 157 K N 0.598 120.995 120.400 -0.004 0.000 2.361 157 K HA 0.105 4.428 4.320 0.006 0.000 0.196 157 K C 1.926 178.525 176.600 -0.001 0.000 1.039 157 K CA 0.567 56.852 56.287 -0.003 0.000 1.001 157 K CB 0.091 32.589 32.500 -0.003 0.000 0.795 157 K HN 0.324 nan 8.250 nan 0.000 0.495 158 I N 0.406 120.976 120.570 0.000 0.000 2.353 158 I HA -0.247 3.926 4.170 0.006 0.000 0.248 158 I C 2.122 178.240 176.117 0.002 0.000 1.119 158 I CA 1.026 62.327 61.300 0.002 0.000 1.417 158 I CB 0.164 38.166 38.000 0.004 0.000 1.078 158 I HN -0.004 nan 8.210 nan 0.000 0.421 159 R N 1.135 121.636 120.500 0.001 0.000 2.070 159 R HA -0.131 4.212 4.340 0.006 0.000 0.232 159 R C 2.209 178.509 176.300 0.000 0.000 1.138 159 R CA 1.678 57.779 56.100 0.001 0.000 0.936 159 R CB -0.815 29.485 30.300 -0.000 0.000 0.839 159 R HN 0.493 nan 8.270 nan 0.000 0.429 160 S N -1.000 114.699 115.700 -0.001 0.000 2.845 160 S HA -0.139 4.335 4.470 0.006 0.000 0.246 160 S C 1.235 175.835 174.600 -0.000 0.000 0.987 160 S CA 0.853 59.053 58.200 -0.001 0.000 1.012 160 S CB -1.016 62.183 63.200 -0.002 0.000 0.793 160 S HN 0.378 nan 8.310 nan 0.000 0.544 161 C N -0.354 118.946 119.300 0.000 0.000 2.628 161 C HA 0.395 4.859 4.460 0.006 0.000 0.393 161 C C 2.484 177.475 174.990 0.001 0.000 1.328 161 C CA -0.212 58.806 59.018 0.001 0.000 2.079 161 C CB -0.925 26.816 27.740 0.001 0.000 2.663 161 C HN 0.683 nan 8.230 nan 0.000 0.557 162 R N 1.559 122.059 120.500 0.001 0.000 2.178 162 R HA -0.175 4.168 4.340 0.006 0.000 0.257 162 R C 1.453 177.754 176.300 0.001 0.000 1.163 162 R CA 1.908 58.008 56.100 0.001 0.000 0.981 162 R CB -0.475 29.826 30.300 0.001 0.000 0.878 162 R HN 0.583 nan 8.270 nan 0.000 0.454 163 G N -2.071 106.730 108.800 0.000 0.000 3.949 163 G HA2 0.215 4.179 3.960 0.006 0.000 0.295 163 G HA3 0.215 4.179 3.960 0.006 0.000 0.295 163 G C 0.118 175.018 174.900 0.000 0.000 1.286 163 G CA 0.235 45.335 45.100 0.000 0.000 1.171 163 G HN 0.426 nan 8.290 nan 0.000 0.586 164 S N -2.441 113.259 115.700 0.000 0.000 3.299 164 S HA 0.044 4.518 4.470 0.006 0.000 0.213 164 S C 0.470 175.070 174.600 0.001 0.000 0.997 164 S CA -0.063 58.138 58.200 0.000 0.000 1.189 164 S CB 0.606 63.806 63.200 0.000 0.000 1.106 164 S HN 0.216 nan 8.310 nan 0.000 0.403 165 C N 4.090 123.390 119.300 0.001 0.000 2.366 165 C HA 0.865 5.328 4.460 0.006 0.000 0.345 165 C C 2.014 177.004 174.990 0.001 0.000 1.209 165 C CA 0.087 59.105 59.018 0.001 0.000 2.050 165 C CB 1.201 28.942 27.740 0.001 0.000 2.359 165 C HN 0.801 nan 8.230 nan 0.000 0.527 166 S N 3.172 118.872 115.700 0.001 0.000 2.299 166 S HA -0.105 4.368 4.470 0.006 0.000 0.237 166 S C 0.525 175.125 174.600 0.001 0.000 1.437 166 S CA 0.326 58.527 58.200 0.001 0.000 2.272 166 S CB -0.441 62.760 63.200 0.001 0.000 0.360 166 S HN 0.874 nan 8.310 nan 0.000 0.351 167 R N 2.001 122.502 120.500 0.002 0.000 2.623 167 R HA 0.575 4.919 4.340 0.006 0.000 0.271 167 R C -0.301 176.000 176.300 0.002 0.000 1.043 167 R CA 0.432 56.534 56.100 0.002 0.000 1.083 167 R CB -0.395 29.906 30.300 0.002 0.000 0.974 167 R HN 0.729 nan 8.270 nan 0.000 0.436 168 A N 3.484 126.305 122.820 0.002 0.000 2.313 168 A HA 0.596 4.920 4.320 0.006 0.000 0.323 168 A C -1.156 176.430 177.584 0.003 0.000 1.133 168 A CA -1.017 51.022 52.037 0.003 0.000 0.847 168 A CB 1.247 20.249 19.000 0.003 0.000 1.308 168 A HN 0.666 nan 8.150 nan 0.000 0.475 169 L N 1.045 122.271 121.223 0.004 0.000 2.295 169 L HA 0.675 5.019 4.340 0.006 0.000 0.285 169 L C 0.052 176.926 176.870 0.005 0.000 1.035 169 L CA -0.142 54.700 54.840 0.005 0.000 0.806 169 L CB 0.993 43.055 42.059 0.006 0.000 1.214 169 L HN 0.812 nan 8.230 nan 0.000 0.426 170 A N 6.175 128.999 122.820 0.006 0.000 2.316 170 A HA 0.704 5.027 4.320 0.006 0.000 0.324 170 A C -0.263 177.325 177.584 0.007 0.000 1.375 170 A CA -0.656 51.385 52.037 0.006 0.000 0.882 170 A CB 0.290 19.293 19.000 0.005 0.000 1.152 170 A HN 0.798 nan 8.150 nan 0.000 0.512 171 R N 1.704 122.210 120.500 0.009 0.000 3.236 171 R HA 0.913 5.257 4.340 0.006 0.000 0.234 171 R C -0.191 176.117 176.300 0.014 0.000 1.541 171 R CA -0.781 55.326 56.100 0.012 0.000 1.038 171 R CB 0.299 30.607 30.300 0.014 0.000 1.587 171 R HN 0.477 nan 8.270 nan 0.000 0.515 172 E N -1.520 118.691 120.200 0.019 0.000 2.489 172 E HA 0.527 4.880 4.350 0.006 0.000 0.201 172 E C -0.262 176.358 176.600 0.034 0.000 0.752 172 E CA -0.393 56.020 56.400 0.023 0.000 0.948 172 E CB 1.563 31.276 29.700 0.021 0.000 1.871 172 E HN 0.310 nan 8.360 nan 0.000 0.383 173 V N -3.045 116.896 119.914 0.045 0.000 3.506 173 V HA 0.190 4.314 4.120 0.006 0.000 0.192 173 V C -0.677 175.475 176.094 0.096 0.000 1.522 173 V CA 0.205 62.550 62.300 0.075 0.000 1.124 173 V CB -0.051 31.813 31.823 0.068 0.000 1.112 173 V HN 0.755 nan 8.190 nan 0.000 0.532 174 D N 0.706 121.149 120.400 0.072 0.000 4.201 174 D HA -0.149 4.495 4.640 0.006 0.000 0.238 174 D C 0.321 176.691 176.300 0.118 0.000 1.070 174 D CA 0.999 55.040 54.000 0.068 0.000 1.208 174 D CB -0.824 39.999 40.800 0.040 0.000 0.825 174 D HN 0.567 nan 8.370 nan 0.000 0.404 175 L N 2.837 124.124 121.223 0.107 0.000 2.446 175 L HA 0.045 4.389 4.340 0.006 0.000 0.219 175 L C 2.350 179.289 176.870 0.114 0.000 1.116 175 L CA 0.380 55.306 54.840 0.143 0.000 0.844 175 L CB -0.249 41.857 42.059 0.079 0.000 0.970 175 L HN 0.319 nan 8.230 nan 0.000 0.457 176 K N 0.420 120.861 120.400 0.068 0.000 2.555 176 K HA -0.160 4.164 4.320 0.006 0.000 0.193 176 K C 1.204 177.823 176.600 0.033 0.000 1.032 176 K CA 0.696 57.009 56.287 0.044 0.000 1.004 176 K CB 0.178 32.693 32.500 0.026 0.000 0.804 176 K HN 0.235 nan 8.250 nan 0.000 0.496 177 D N -1.064 119.359 120.400 0.039 0.000 2.527 177 D HA -0.059 4.585 4.640 0.006 0.000 0.249 177 D C 1.286 177.571 176.300 -0.025 0.000 1.029 177 D CA 0.771 54.754 54.000 -0.029 0.000 0.951 177 D CB -0.045 40.702 40.800 -0.088 0.000 1.093 177 D HN 0.091 nan 8.370 nan 0.000 0.464 178 Y N 1.266 121.566 120.300 0.001 0.000 2.036 178 Y HA -0.045 4.505 4.550 0.000 0.000 0.273 178 Y C 1.420 177.321 175.900 0.001 0.000 1.135 178 Y CA 1.325 59.426 58.100 0.001 0.000 1.106 178 Y CB -0.354 38.107 38.460 0.001 0.000 0.976 178 Y HN 0.026 nan 8.280 nan 0.000 0.483 179 E N 1.036 121.349 120.200 0.188 0.000 3.187 179 E HA -0.093 4.260 4.350 0.006 0.000 0.297 179 E C -0.035 176.602 176.600 0.062 0.000 1.515 179 E CA 0.770 57.228 56.400 0.097 0.000 1.641 179 E CB -0.259 29.483 29.700 0.069 0.000 1.314 179 E HN 0.553 nan 8.360 nan 0.000 0.462 180 D N -0.791 119.641 120.400 0.053 0.000 1.825 180 D HA -0.137 4.507 4.640 0.006 0.000 0.468 180 D C 1.127 177.436 176.300 0.015 0.000 1.150 180 D CA -0.036 53.979 54.000 0.025 0.000 1.197 180 D CB -0.449 40.359 40.800 0.014 0.000 2.044 180 D HN 0.113 nan 8.370 nan 0.000 0.452 181 Q N 0.121 119.925 119.800 0.006 0.000 2.557 181 Q HA 0.009 4.352 4.340 0.006 0.000 0.217 181 Q C 1.187 177.199 176.000 0.020 0.000 0.978 181 Q CA 0.906 56.703 55.803 -0.011 0.000 0.950 181 Q CB 0.228 28.927 28.738 -0.066 0.000 0.991 181 Q HN 0.309 nan 8.270 nan 0.000 0.533 182 Q N -0.675 119.148 119.800 0.038 0.000 2.499 182 Q HA -0.016 4.327 4.340 0.006 0.000 0.213 182 Q C 1.696 177.713 176.000 0.028 0.000 0.929 182 Q CA 0.144 55.974 55.803 0.045 0.000 0.904 182 Q CB -0.107 28.666 28.738 0.060 0.000 1.052 182 Q HN 0.091 nan 8.270 nan 0.000 0.589 183 K N 1.891 122.306 120.400 0.025 0.000 2.034 183 K HA -0.247 4.077 4.320 0.006 0.000 0.214 183 K C 1.961 178.568 176.600 0.012 0.000 1.051 183 K CA 2.413 58.710 56.287 0.017 0.000 0.931 183 K CB -0.063 32.446 32.500 0.015 0.000 0.715 183 K HN 0.281 nan 8.250 nan 0.000 0.446 184 Q N 0.394 120.199 119.800 0.009 0.000 2.226 184 Q HA -0.101 4.243 4.340 0.006 0.000 0.204 184 Q C 1.880 177.884 176.000 0.007 0.000 0.975 184 Q CA 1.187 56.994 55.803 0.006 0.000 0.866 184 Q CB -0.483 28.256 28.738 0.002 0.000 0.915 184 Q HN 0.212 nan 8.270 nan 0.000 0.440 185 L N 0.378 121.608 121.223 0.011 0.000 2.179 185 L HA -0.002 4.341 4.340 0.006 0.000 0.208 185 L C 1.298 178.175 176.870 0.012 0.000 1.096 185 L CA 1.616 56.463 54.840 0.012 0.000 0.779 185 L CB -0.551 41.518 42.059 0.017 0.000 0.922 185 L HN 0.264 nan 8.230 nan 0.000 0.443 186 E N -0.112 120.096 120.200 0.013 0.000 2.516 186 E HA -0.115 4.238 4.350 0.006 0.000 0.199 186 E C 1.822 178.427 176.600 0.009 0.000 1.069 186 E CA 0.327 56.734 56.400 0.011 0.000 0.876 186 E CB 0.158 29.866 29.700 0.012 0.000 0.843 186 E HN 0.671 nan 8.360 nan 0.000 0.530 187 Q N -0.381 119.423 119.800 0.008 0.000 2.324 187 Q HA 0.080 4.424 4.340 0.006 0.000 0.207 187 Q C 0.693 176.697 176.000 0.006 0.000 0.928 187 Q CA 0.170 55.977 55.803 0.006 0.000 0.890 187 Q CB 0.600 29.341 28.738 0.005 0.000 1.001 187 Q HN 0.000 nan 8.270 nan 0.000 0.517 188 V N 3.008 122.926 119.914 0.007 0.000 2.278 188 V HA 0.011 4.134 4.120 0.006 0.000 0.235 188 V C -0.330 175.768 176.094 0.008 0.000 1.281 188 V CA 0.833 63.137 62.300 0.007 0.000 1.351 188 V CB -1.384 30.444 31.823 0.008 0.000 1.411 188 V HN 0.160 nan 8.190 nan 0.000 0.491 189 I N 1.896 122.470 120.570 0.006 0.000 2.842 189 I HA 0.742 4.916 4.170 0.006 0.000 0.297 189 I C -0.271 175.849 176.117 0.005 0.000 1.380 189 I CA -0.239 61.064 61.300 0.006 0.000 1.018 189 I CB 2.121 40.125 38.000 0.006 0.000 1.311 189 I HN 0.476 nan 8.210 nan 0.000 0.439 190 A N 3.980 126.803 122.820 0.004 0.000 2.420 190 A HA 0.235 4.559 4.320 0.006 0.000 0.654 190 A C -0.981 176.605 177.584 0.004 0.000 0.315 190 A CA -0.548 51.491 52.037 0.004 0.000 0.217 190 A CB -1.246 17.756 19.000 0.003 0.000 3.771 190 A HN 0.635 nan 8.150 nan 0.000 0.525 191 K N 1.881 122.283 120.400 0.004 0.000 2.897 191 K HA 0.607 4.931 4.320 0.006 0.000 0.243 191 K C -1.166 175.436 176.600 0.004 0.000 1.189 191 K CA -0.357 55.932 56.287 0.005 0.000 1.032 191 K CB 1.227 33.731 32.500 0.007 0.000 1.302 191 K HN 0.610 nan 8.250 nan 0.000 0.568 192 D N 0.000 120.402 120.400 0.003 0.000 0.000 192 D HA 0.000 4.644 4.640 0.006 0.000 0.000 192 D CA 0.000 54.001 54.000 0.002 0.000 0.000 192 D CB 0.000 40.800 40.800 0.000 0.000 0.000 192 D HN 0.000 nan 8.370 nan 0.000 0.000