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_J DATA FIRST_RESID 114 DATA SEQUENCE DLRSRIEVLK RKVIEKVQHI QLLQKNVRAQ LVDMKRLEVD IDIKIRScRG DATA SEQUENCE ScSRALAREV DLKDYEDQQK QLEQVIAKD 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 114 D HA 0.000 nan 4.640 nan 0.000 0.175 114 D C 0.000 176.301 176.300 0.001 0.000 2.045 114 D CA 0.000 54.001 54.000 0.001 0.000 0.868 114 D CB 0.000 40.801 40.800 0.001 0.000 0.688 115 L N 0.510 121.734 121.223 0.001 0.000 2.200 115 L HA 0.221 4.561 4.340 0.000 0.000 0.200 115 L C 1.585 178.456 176.870 0.001 0.000 1.072 115 L CA 1.537 56.378 54.840 0.001 0.000 0.787 115 L CB -0.440 41.620 42.059 0.001 0.000 0.957 115 L HN -0.052 nan 8.230 nan 0.000 0.459 116 R N 0.114 120.615 120.500 0.001 0.000 2.152 116 R HA -0.014 4.326 4.340 0.000 0.000 0.232 116 R C 2.080 178.381 176.300 0.002 0.000 1.117 116 R CA 1.332 57.433 56.100 0.002 0.000 0.981 116 R CB -1.158 29.143 30.300 0.001 0.000 0.870 116 R HN 0.304 nan 8.270 nan 0.000 0.451 117 S N 0.391 116.092 115.700 0.002 0.000 2.561 117 S HA 0.036 4.506 4.470 0.000 0.000 0.225 117 S C 1.522 176.123 174.600 0.002 0.000 0.977 117 S CA 0.465 58.666 58.200 0.002 0.000 0.926 117 S CB 0.036 63.237 63.200 0.002 0.000 0.769 117 S HN 0.140 nan 8.310 nan 0.000 0.533 118 R N 0.775 121.276 120.500 0.002 0.000 2.312 118 R HA 0.391 4.731 4.340 0.000 0.000 0.205 118 R C 1.276 177.578 176.300 0.003 0.000 0.904 118 R CA 0.569 56.670 56.100 0.002 0.000 1.052 118 R CB -0.122 30.179 30.300 0.002 0.000 1.014 118 R HN 0.378 nan 8.270 nan 0.000 0.503 119 I N -1.071 119.501 120.570 0.003 0.000 3.718 119 I HA 0.069 4.239 4.170 0.000 0.000 0.297 119 I C 1.202 177.320 176.117 0.003 0.000 1.220 119 I CA 0.138 61.439 61.300 0.003 0.000 1.381 119 I CB 0.197 38.199 38.000 0.002 0.000 1.238 119 I HN 0.116 nan 8.210 nan 0.000 0.448 120 E N 0.991 121.193 120.200 0.003 0.000 2.118 120 E HA -0.162 4.188 4.350 0.000 0.000 0.195 120 E C 1.746 178.348 176.600 0.003 0.000 0.992 120 E CA 1.285 57.687 56.400 0.003 0.000 0.804 120 E CB 0.044 29.745 29.700 0.002 0.000 0.741 120 E HN 0.258 nan 8.360 nan 0.000 0.458 121 V N 1.770 121.686 119.914 0.003 0.000 3.636 121 V HA -0.045 4.075 4.120 0.000 0.000 0.279 121 V C 1.358 177.455 176.094 0.005 0.000 1.263 121 V CA 0.518 62.821 62.300 0.004 0.000 1.182 121 V CB -0.086 31.739 31.823 0.004 0.000 0.955 121 V HN 0.279 nan 8.190 nan 0.000 0.443 122 L N -0.021 121.205 121.223 0.005 0.000 2.588 122 L HA 0.273 4.613 4.340 0.000 0.000 0.194 122 L C 2.126 179.000 176.870 0.006 0.000 1.070 122 L CA 1.384 56.228 54.840 0.005 0.000 0.852 122 L CB -0.422 41.640 42.059 0.004 0.000 1.199 122 L HN 0.160 nan 8.230 nan 0.000 0.486 123 K N 0.313 120.716 120.400 0.005 0.000 2.113 123 K HA -0.284 4.036 4.320 0.000 0.000 0.208 123 K C 2.129 178.733 176.600 0.007 0.000 1.047 123 K CA 2.096 58.386 56.287 0.006 0.000 0.928 123 K CB 0.016 32.519 32.500 0.005 0.000 0.716 123 K HN 0.146 nan 8.250 nan 0.000 0.446 124 R N 1.468 121.972 120.500 0.007 0.000 2.091 124 R HA -0.160 4.180 4.340 0.000 0.000 0.238 124 R C 1.896 178.203 176.300 0.011 0.000 1.136 124 R CA 2.033 58.138 56.100 0.008 0.000 0.959 124 R CB -0.405 29.898 30.300 0.006 0.000 0.856 124 R HN -0.043 nan 8.270 nan 0.000 0.437 125 K N -0.349 120.058 120.400 0.012 0.000 2.147 125 K HA -0.004 4.316 4.320 0.000 0.000 0.205 125 K C 1.749 178.361 176.600 0.019 0.000 1.049 125 K CA 1.296 57.593 56.287 0.016 0.000 0.936 125 K CB -0.245 32.263 32.500 0.013 0.000 0.722 125 K HN 0.104 nan 8.250 nan 0.000 0.446 126 V N 1.565 121.488 119.914 0.015 0.000 2.216 126 V HA -0.260 3.860 4.120 0.000 0.000 0.242 126 V C 2.087 178.193 176.094 0.020 0.000 1.042 126 V CA 2.162 64.472 62.300 0.015 0.000 0.991 126 V CB -0.506 31.323 31.823 0.011 0.000 0.633 126 V HN 0.386 nan 8.190 nan 0.000 0.449 127 I N -0.518 120.062 120.570 0.017 0.000 2.381 127 I HA -0.321 3.849 4.170 0.000 0.000 0.255 127 I C 2.317 178.449 176.117 0.025 0.000 1.140 127 I CA 2.163 63.474 61.300 0.018 0.000 1.404 127 I CB -0.765 37.243 38.000 0.012 0.000 1.075 127 I HN 0.429 nan 8.210 nan 0.000 0.433 128 E N 1.706 121.922 120.200 0.026 0.000 2.051 128 E HA -0.188 4.162 4.350 0.000 0.000 0.192 128 E C 2.052 178.691 176.600 0.065 0.000 0.991 128 E CA 1.149 57.570 56.400 0.035 0.000 0.799 128 E CB 0.187 29.905 29.700 0.032 0.000 0.748 128 E HN 0.328 nan 8.360 nan 0.000 0.449 129 K N 0.026 120.461 120.400 0.058 0.000 2.217 129 K HA -0.021 4.299 4.320 0.000 0.000 0.202 129 K C 2.054 178.690 176.600 0.059 0.000 1.051 129 K CA 0.404 56.730 56.287 0.065 0.000 0.952 129 K CB -0.285 32.234 32.500 0.032 0.000 0.736 129 K HN 0.106 nan 8.250 nan 0.000 0.453 130 V N 2.250 122.190 119.914 0.044 0.000 2.407 130 V HA -0.293 3.827 4.120 0.000 0.000 0.248 130 V C 2.418 178.539 176.094 0.046 0.000 1.055 130 V CA 2.148 64.469 62.300 0.035 0.000 1.049 130 V CB -0.458 31.380 31.823 0.024 0.000 0.662 130 V HN 0.434 nan 8.190 nan 0.000 0.455 131 Q N -0.725 119.107 119.800 0.055 0.000 2.123 131 Q HA -0.144 4.196 4.340 0.000 0.000 0.196 131 Q C 2.036 178.096 176.000 0.100 0.000 0.958 131 Q CA 1.941 57.776 55.803 0.053 0.000 0.841 131 Q CB -0.840 27.914 28.738 0.026 0.000 0.915 131 Q HN 0.740 nan 8.270 nan 0.000 0.455 132 H N -0.207 118.864 119.070 0.002 0.000 2.518 132 H HA 0.076 4.632 4.556 0.000 0.000 0.289 132 H C 0.766 176.096 175.328 0.003 0.000 1.051 132 H CA 0.567 56.616 56.048 0.002 0.000 1.280 132 H CB 0.306 30.070 29.762 0.002 0.000 1.380 132 H HN 0.304 nan 8.280 nan 0.000 0.566 133 I N 0.906 121.546 120.570 0.117 0.000 3.850 133 I HA 0.007 4.177 4.170 0.000 0.000 0.333 133 I C 0.134 176.277 176.117 0.043 0.000 1.511 133 I CA 0.221 61.546 61.300 0.042 0.000 1.199 133 I CB 0.084 38.094 38.000 0.017 0.000 1.217 133 I HN 0.235 nan 8.210 nan 0.000 0.423 134 Q N 0.409 120.246 119.800 0.061 0.000 1.936 134 Q HA 0.140 4.480 4.340 0.000 0.000 0.196 134 Q C 0.571 176.601 176.000 0.050 0.000 0.792 134 Q CA 0.044 55.873 55.803 0.043 0.000 0.972 134 Q CB 0.917 29.676 28.738 0.034 0.000 1.235 134 Q HN 0.474 nan 8.270 nan 0.000 0.419 135 L N -0.911 120.359 121.223 0.078 0.000 2.537 135 L HA 0.130 4.470 4.340 0.000 0.000 0.224 135 L C 1.174 178.086 176.870 0.070 0.000 1.065 135 L CA 0.529 55.422 54.840 0.087 0.000 0.860 135 L CB 0.022 42.187 42.059 0.177 0.000 1.086 135 L HN 0.126 nan 8.230 nan 0.000 0.482 136 L N 0.515 121.773 121.223 0.059 0.000 1.982 136 L HA -0.133 4.207 4.340 0.000 0.000 0.206 136 L C 2.614 179.501 176.870 0.027 0.000 1.078 136 L CA 1.579 56.440 54.840 0.033 0.000 0.749 136 L CB -1.179 40.889 42.059 0.014 0.000 0.894 136 L HN 0.354 nan 8.230 nan 0.000 0.436 137 Q N -0.406 119.409 119.800 0.024 0.000 2.242 137 Q HA -0.292 4.048 4.340 0.000 0.000 0.211 137 Q C 2.056 178.069 176.000 0.022 0.000 0.992 137 Q CA 1.723 57.539 55.803 0.021 0.000 0.889 137 Q CB -0.139 28.611 28.738 0.019 0.000 0.913 137 Q HN 0.228 nan 8.270 nan 0.000 0.422 138 K N 0.670 121.085 120.400 0.024 0.000 2.062 138 K HA -0.030 4.290 4.320 0.000 0.000 0.205 138 K C 1.421 178.034 176.600 0.021 0.000 1.051 138 K CA 1.319 57.619 56.287 0.022 0.000 0.941 138 K CB -0.071 32.442 32.500 0.022 0.000 0.719 138 K HN 0.279 nan 8.250 nan 0.000 0.440 139 N N -0.438 118.277 118.700 0.025 0.000 2.171 139 N HA -0.125 4.615 4.740 0.000 0.000 0.184 139 N C 1.647 177.171 175.510 0.024 0.000 1.021 139 N CA 0.823 53.887 53.050 0.024 0.000 0.854 139 N CB -0.031 38.473 38.487 0.028 0.000 0.994 139 N HN -0.088 nan 8.380 nan 0.000 0.426 140 V N 2.065 121.993 119.914 0.024 0.000 2.332 140 V HA -0.247 3.873 4.120 0.000 0.000 0.248 140 V C 2.391 178.504 176.094 0.031 0.000 1.055 140 V CA 1.744 64.060 62.300 0.027 0.000 1.038 140 V CB -0.402 31.435 31.823 0.023 0.000 0.651 140 V HN 0.232 nan 8.190 nan 0.000 0.450 141 R N -0.452 120.064 120.500 0.027 0.000 2.120 141 R HA -0.083 4.257 4.340 0.000 0.000 0.234 141 R C 2.201 178.515 176.300 0.024 0.000 1.123 141 R CA 1.647 57.764 56.100 0.027 0.000 0.975 141 R CB -0.485 29.828 30.300 0.021 0.000 0.866 141 R HN 0.615 nan 8.270 nan 0.000 0.446 142 A N 0.389 123.220 122.820 0.019 0.000 1.841 142 A HA -0.198 4.122 4.320 0.000 0.000 0.214 142 A C 2.050 179.643 177.584 0.015 0.000 1.195 142 A CA 1.344 53.389 52.037 0.013 0.000 0.611 142 A CB -0.743 18.264 19.000 0.012 0.000 0.835 142 A HN 0.480 nan 8.150 nan 0.000 0.443 143 Q N -1.043 118.771 119.800 0.022 0.000 2.234 143 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 143 Q C 1.953 177.979 176.000 0.044 0.000 0.980 143 Q CA 1.549 57.369 55.803 0.028 0.000 0.869 143 Q CB -0.202 28.556 28.738 0.033 0.000 0.912 143 Q HN 0.579 nan 8.270 nan 0.000 0.436 144 L N -0.676 120.580 121.223 0.056 0.000 2.072 144 L HA -0.127 4.213 4.340 0.000 0.000 0.205 144 L C 2.079 178.979 176.870 0.049 0.000 1.079 144 L CA 1.077 55.977 54.840 0.099 0.000 0.752 144 L CB -0.178 41.939 42.059 0.098 0.000 0.906 144 L HN 0.012 nan 8.230 nan 0.000 0.436 145 V N -0.361 119.558 119.914 0.009 0.000 2.488 145 V HA -0.233 3.887 4.120 0.000 0.000 0.246 145 V C 2.292 178.349 176.094 -0.063 0.000 1.046 145 V CA 1.790 64.069 62.300 -0.035 0.000 1.053 145 V CB -0.574 31.239 31.823 -0.018 0.000 0.679 145 V HN 0.591 nan 8.190 nan 0.000 0.458 146 D N -0.327 120.053 120.400 -0.033 0.000 2.149 146 D HA -0.211 4.429 4.640 0.000 0.000 0.198 146 D C 2.146 178.410 176.300 -0.061 0.000 0.990 146 D CA 1.407 55.386 54.000 -0.035 0.000 0.839 146 D CB 0.080 40.874 40.800 -0.010 0.000 0.948 146 D HN 0.221 nan 8.370 nan 0.000 0.460 147 M N 0.788 120.352 119.600 -0.060 0.000 2.062 147 M HA -0.103 4.377 4.480 0.000 0.000 0.259 147 M C 2.338 178.431 176.300 -0.346 0.000 1.076 147 M CA 1.169 56.416 55.300 -0.089 0.000 1.122 147 M CB -1.158 31.503 32.600 0.102 0.000 1.312 147 M HN -0.035 nan 8.290 nan 0.000 0.412 148 K N -0.277 119.740 120.400 -0.637 0.000 2.071 148 K HA -0.235 4.086 4.320 0.000 0.000 0.217 148 K C 2.149 178.511 176.600 -0.396 0.000 1.054 148 K CA 1.969 57.756 56.287 -0.833 0.000 0.937 148 K CB -0.110 32.074 32.500 -0.527 0.000 0.719 148 K HN 0.249 nan 8.250 nan 0.000 0.454 149 R N 0.104 120.464 120.500 -0.232 0.000 2.082 149 R HA -0.175 4.165 4.340 0.000 0.000 0.234 149 R C 2.373 178.607 176.300 -0.111 0.000 1.136 149 R CA 1.554 57.572 56.100 -0.136 0.000 0.935 149 R CB -0.664 29.583 30.300 -0.089 0.000 0.842 149 R HN 0.156 nan 8.270 nan 0.000 0.430 150 L N 1.933 123.098 121.223 -0.098 0.000 1.997 150 L HA -0.255 4.085 4.340 0.000 0.000 0.216 150 L C 2.107 178.944 176.870 -0.054 0.000 1.074 150 L CA 1.903 56.708 54.840 -0.057 0.000 0.763 150 L CB -0.675 41.364 42.059 -0.034 0.000 0.890 150 L HN 0.189 nan 8.230 nan 0.000 0.434 151 E N -0.536 119.615 120.200 -0.082 0.000 2.108 151 E HA -0.256 4.094 4.350 0.000 0.000 0.203 151 E C 2.206 178.788 176.600 -0.031 0.000 1.022 151 E CA 2.392 58.769 56.400 -0.039 0.000 0.823 151 E CB -0.571 29.092 29.700 -0.061 0.000 0.744 151 E HN 0.648 nan 8.360 nan 0.000 0.456 152 V N -0.400 119.477 119.914 -0.061 0.000 2.379 152 V HA -0.160 3.960 4.120 0.000 0.000 0.245 152 V C 2.181 178.259 176.094 -0.025 0.000 1.044 152 V CA 2.250 64.528 62.300 -0.037 0.000 1.036 152 V CB -0.549 31.245 31.823 -0.048 0.000 0.664 152 V HN 0.103 nan 8.190 nan 0.000 0.453 153 D N 0.324 120.705 120.400 -0.032 0.000 2.158 153 D HA -0.214 4.426 4.640 0.000 0.000 0.197 153 D C 2.051 178.343 176.300 -0.012 0.000 0.995 153 D CA 2.291 56.278 54.000 -0.022 0.000 0.846 153 D CB -0.008 40.777 40.800 -0.025 0.000 0.941 153 D HN 0.596 nan 8.370 nan 0.000 0.456 154 I N 0.340 120.904 120.570 -0.009 0.000 2.333 154 I HA -0.193 3.978 4.170 0.000 0.000 0.246 154 I C 2.225 178.343 176.117 0.002 0.000 1.106 154 I CA 0.739 62.038 61.300 -0.001 0.000 1.411 154 I CB -0.206 37.797 38.000 0.005 0.000 1.082 154 I HN -0.042 nan 8.210 nan 0.000 0.420 155 D N 1.470 121.871 120.400 0.003 0.000 2.137 155 D HA -0.235 4.405 4.640 0.000 0.000 0.189 155 D C 2.184 178.485 176.300 0.002 0.000 0.998 155 D CA 1.796 55.799 54.000 0.006 0.000 0.839 155 D CB -0.158 40.647 40.800 0.007 0.000 0.962 155 D HN 0.217 nan 8.370 nan 0.000 0.446 156 I N 0.104 120.673 120.570 -0.002 0.000 2.091 156 I HA -0.371 3.799 4.170 0.000 0.000 0.240 156 I C 2.462 178.578 176.117 -0.001 0.000 1.046 156 I CA 1.423 62.721 61.300 -0.003 0.000 1.306 156 I CB -0.319 37.677 38.000 -0.006 0.000 1.018 156 I HN 0.118 nan 8.210 nan 0.000 0.404 157 K N 0.640 121.039 120.400 -0.002 0.000 2.001 157 K HA -0.181 4.139 4.320 0.000 0.000 0.214 157 K C 1.983 178.584 176.600 0.001 0.000 1.050 157 K CA 1.720 58.006 56.287 -0.001 0.000 0.934 157 K CB -0.736 31.763 32.500 -0.001 0.000 0.718 157 K HN 0.374 nan 8.250 nan 0.000 0.443 158 I N 0.618 121.189 120.570 0.002 0.000 2.087 158 I HA -0.346 3.824 4.170 0.000 0.000 0.240 158 I C 2.732 178.850 176.117 0.003 0.000 1.054 158 I CA 1.450 62.752 61.300 0.004 0.000 1.311 158 I CB -0.319 37.684 38.000 0.006 0.000 1.024 158 I HN 0.227 nan 8.210 nan 0.000 0.402 159 R N 0.772 121.274 120.500 0.003 0.000 2.211 159 R HA -0.189 4.151 4.340 0.000 0.000 0.240 159 R C 2.252 178.553 176.300 0.002 0.000 1.144 159 R CA 1.694 57.796 56.100 0.003 0.000 0.992 159 R CB -0.187 30.115 30.300 0.002 0.000 0.869 159 R HN 0.525 nan 8.270 nan 0.000 0.462 160 S N -1.855 113.846 115.700 0.001 0.000 2.603 160 S HA -0.061 4.409 4.470 0.000 0.000 0.220 160 S C 1.725 176.325 174.600 0.001 0.000 0.967 160 S CA 0.372 58.572 58.200 0.000 0.000 0.920 160 S CB -0.029 63.171 63.200 -0.000 0.000 0.773 160 S HN 0.406 nan 8.310 nan 0.000 0.529 161 c N 0.976 119.577 118.600 0.001 0.000 2.780 161 c HA 0.421 4.992 4.570 0.000 0.000 0.267 161 c C 2.618 176.709 174.090 0.001 0.000 1.266 161 c CA -0.428 55.902 56.329 0.001 0.000 1.709 161 c CB -1.269 41.242 42.510 0.002 0.000 1.975 161 c HN 0.663 nan 8.230 nan 0.000 0.582 162 R N 0.707 121.208 120.500 0.002 0.000 2.112 162 R HA -0.139 4.201 4.340 0.000 0.000 0.242 162 R C 1.572 177.872 176.300 0.001 0.000 1.137 162 R CA 1.792 57.893 56.100 0.002 0.000 0.944 162 R CB -0.515 29.787 30.300 0.002 0.000 0.857 162 R HN 0.541 nan 8.270 nan 0.000 0.435 163 G N -1.522 107.278 108.800 0.001 0.000 3.939 163 G HA2 0.240 4.200 3.960 0.000 0.000 0.268 163 G HA3 0.240 4.200 3.960 0.000 0.000 0.268 163 G C -0.049 174.852 174.900 0.001 0.000 1.172 163 G CA 0.044 45.145 45.100 0.001 0.000 1.614 163 G HN 0.255 nan 8.290 nan 0.000 0.639 164 S N -1.038 114.662 115.700 0.001 0.000 6.091 164 S HA -0.003 4.467 4.470 0.000 0.000 0.111 164 S C 1.380 175.981 174.600 0.001 0.000 1.151 164 S CA 0.454 58.655 58.200 0.001 0.000 1.412 164 S CB -0.370 62.831 63.200 0.001 0.000 2.012 164 S HN 0.394 nan 8.310 nan 0.000 0.574 165 c N 2.693 121.294 118.600 0.001 0.000 2.950 165 c HA 0.472 5.042 4.570 0.000 0.000 0.268 165 c C 2.549 176.640 174.090 0.001 0.000 1.447 165 c CA 0.843 57.173 56.329 0.001 0.000 1.952 165 c CB 0.260 42.771 42.510 0.002 0.000 2.092 165 c HN 0.869 nan 8.230 nan 0.000 0.673 166 S N -0.738 114.962 115.700 0.001 0.000 2.931 166 S HA 0.177 4.647 4.470 0.000 0.000 0.251 166 S C 0.431 175.032 174.600 0.002 0.000 1.078 166 S CA -0.153 58.048 58.200 0.001 0.000 0.835 166 S CB -0.048 63.152 63.200 0.001 0.000 0.798 166 S HN 0.657 nan 8.310 nan 0.000 0.495 167 R N 2.262 122.763 120.500 0.002 0.000 2.202 167 R HA 0.713 5.054 4.340 0.000 0.000 0.334 167 R C -0.586 175.715 176.300 0.002 0.000 1.036 167 R CA 0.144 56.246 56.100 0.002 0.000 0.878 167 R CB 1.203 31.504 30.300 0.002 0.000 1.067 167 R HN 0.537 nan 8.270 nan 0.000 0.457 168 A N 3.536 126.358 122.820 0.003 0.000 2.303 168 A HA 0.392 4.712 4.320 0.000 0.000 0.317 168 A C -0.648 176.938 177.584 0.004 0.000 1.149 168 A CA -0.685 51.354 52.037 0.003 0.000 0.822 168 A CB 0.850 19.851 19.000 0.003 0.000 1.131 168 A HN 0.551 nan 8.150 nan 0.000 0.493 169 L N 2.428 123.654 121.223 0.004 0.000 2.260 169 L HA 0.610 4.951 4.340 0.000 0.000 0.289 169 L C 0.516 177.389 176.870 0.006 0.000 1.057 169 L CA -0.064 54.779 54.840 0.005 0.000 0.811 169 L CB 0.669 42.732 42.059 0.006 0.000 1.184 169 L HN 0.762 nan 8.230 nan 0.000 0.429 170 A N 6.812 129.635 122.820 0.005 0.000 2.362 170 A HA 0.686 5.006 4.320 0.000 0.000 0.276 170 A C 0.188 177.777 177.584 0.008 0.000 1.153 170 A CA -0.342 51.699 52.037 0.006 0.000 0.813 170 A CB 0.138 19.141 19.000 0.005 0.000 1.081 170 A HN 0.840 nan 8.150 nan 0.000 0.507 171 R N 0.815 121.321 120.500 0.009 0.000 2.987 171 R HA 0.776 5.116 4.340 0.000 0.000 0.248 171 R C -1.243 175.065 176.300 0.013 0.000 1.264 171 R CA -0.848 55.259 56.100 0.012 0.000 1.026 171 R CB 1.532 31.841 30.300 0.014 0.000 1.286 171 R HN 0.732 nan 8.270 nan 0.000 0.483 172 E N -0.193 120.018 120.200 0.017 0.000 2.392 172 E HA 0.398 4.748 4.350 0.000 0.000 0.279 172 E C -1.984 174.634 176.600 0.029 0.000 0.964 172 E CA -0.523 55.889 56.400 0.019 0.000 0.777 172 E CB 2.498 32.207 29.700 0.015 0.000 1.249 172 E HN 0.218 nan 8.360 nan 0.000 0.449 173 V N 3.069 123.005 119.914 0.036 0.000 2.462 173 V HA 0.233 4.353 4.120 0.000 0.000 0.288 173 V C -0.966 175.169 176.094 0.068 0.000 1.020 173 V CA -0.885 61.450 62.300 0.058 0.000 0.857 173 V CB 1.648 33.509 31.823 0.064 0.000 1.013 173 V HN 0.704 nan 8.190 nan 0.000 0.431 174 D N 3.547 123.985 120.400 0.063 0.000 2.489 174 D HA 0.080 4.720 4.640 0.000 0.000 0.237 174 D C 0.967 177.337 176.300 0.117 0.000 1.212 174 D CA -0.034 53.998 54.000 0.053 0.000 1.058 174 D CB 0.874 41.679 40.800 0.008 0.000 1.098 174 D HN 0.455 nan 8.370 nan 0.000 0.509 175 L N 3.345 124.649 121.223 0.136 0.000 2.275 175 L HA -0.026 4.314 4.340 0.000 0.000 0.215 175 L C 1.997 178.984 176.870 0.195 0.000 1.119 175 L CA 1.381 56.343 54.840 0.203 0.000 0.790 175 L CB -0.123 41.995 42.059 0.097 0.000 0.919 175 L HN 0.223 nan 8.230 nan 0.000 0.443 176 K N -0.893 119.570 120.400 0.106 0.000 2.288 176 K HA -0.154 4.166 4.320 0.000 0.000 0.201 176 K C 1.218 177.848 176.600 0.050 0.000 1.048 176 K CA 0.965 57.294 56.287 0.070 0.000 0.956 176 K CB -0.007 32.515 32.500 0.037 0.000 0.746 176 K HN 0.220 nan 8.250 nan 0.000 0.461 177 D N -0.620 119.785 120.400 0.009 0.000 2.323 177 D HA -0.066 4.574 4.640 0.000 0.000 0.239 177 D C 0.274 176.471 176.300 -0.173 0.000 1.129 177 D CA 0.395 54.340 54.000 -0.092 0.000 0.865 177 D CB 0.172 40.876 40.800 -0.159 0.000 0.913 177 D HN 0.244 nan 8.370 nan 0.000 0.517 178 Y N -0.334 119.967 120.300 0.000 0.000 2.607 178 Y HA 0.278 4.828 4.550 0.000 0.000 0.276 178 Y C 2.150 178.050 175.900 0.001 0.000 1.117 178 Y CA 0.099 58.199 58.100 0.001 0.000 1.273 178 Y CB 0.419 38.880 38.460 0.001 0.000 1.282 178 Y HN -0.023 nan 8.280 nan 0.000 0.514 179 E N 0.224 120.521 120.200 0.161 0.000 2.158 179 E HA -0.155 4.195 4.350 0.000 0.000 0.191 179 E C 1.040 177.673 176.600 0.055 0.000 0.982 179 E CA 1.054 57.508 56.400 0.091 0.000 0.823 179 E CB 0.151 29.891 29.700 0.066 0.000 0.766 179 E HN 0.369 nan 8.360 nan 0.000 0.468 180 D N 0.677 121.100 120.400 0.039 0.000 2.087 180 D HA -0.187 4.453 4.640 0.000 0.000 0.192 180 D C 1.849 178.158 176.300 0.015 0.000 0.993 180 D CA 1.205 55.214 54.000 0.015 0.000 0.828 180 D CB -0.182 40.616 40.800 -0.004 0.000 0.968 180 D HN 0.175 nan 8.370 nan 0.000 0.448 181 Q N -0.098 119.710 119.800 0.012 0.000 2.226 181 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 181 Q C 2.193 178.213 176.000 0.034 0.000 0.975 181 Q CA 0.897 56.708 55.803 0.014 0.000 0.866 181 Q CB -0.035 28.704 28.738 0.002 0.000 0.915 181 Q HN 0.456 nan 8.270 nan 0.000 0.440 182 Q N 0.399 120.230 119.800 0.053 0.000 2.083 182 Q HA -0.112 4.228 4.340 0.000 0.000 0.198 182 Q C 1.889 177.907 176.000 0.031 0.000 0.969 182 Q CA 0.870 56.703 55.803 0.049 0.000 0.838 182 Q CB 0.071 28.844 28.738 0.058 0.000 0.900 182 Q HN 0.284 nan 8.270 nan 0.000 0.436 183 K N 0.925 121.342 120.400 0.027 0.000 1.965 183 K HA -0.189 4.131 4.320 0.000 0.000 0.214 183 K C 2.142 178.751 176.600 0.015 0.000 1.046 183 K CA 1.382 57.680 56.287 0.019 0.000 0.944 183 K CB -0.246 32.264 32.500 0.016 0.000 0.726 183 K HN 0.215 nan 8.250 nan 0.000 0.441 184 Q N 0.958 120.765 119.800 0.012 0.000 1.968 184 Q HA -0.263 4.077 4.340 0.000 0.000 0.216 184 Q C 2.176 178.182 176.000 0.010 0.000 1.037 184 Q CA 1.961 57.769 55.803 0.008 0.000 0.889 184 Q CB -0.606 28.135 28.738 0.004 0.000 0.998 184 Q HN 0.319 nan 8.270 nan 0.000 0.417 185 L N 0.828 122.059 121.223 0.013 0.000 2.123 185 L HA -0.305 4.035 4.340 0.000 0.000 0.217 185 L C 2.268 179.146 176.870 0.013 0.000 1.081 185 L CA 1.500 56.348 54.840 0.014 0.000 0.772 185 L CB -0.352 41.718 42.059 0.019 0.000 0.890 185 L HN 0.392 nan 8.230 nan 0.000 0.437 186 E N -0.529 119.679 120.200 0.013 0.000 2.150 186 E HA -0.248 4.102 4.350 0.000 0.000 0.193 186 E C 2.034 178.640 176.600 0.009 0.000 0.985 186 E CA 0.961 57.368 56.400 0.012 0.000 0.814 186 E CB -0.173 29.535 29.700 0.012 0.000 0.752 186 E HN 0.661 nan 8.360 nan 0.000 0.466 187 Q N 0.204 120.009 119.800 0.008 0.000 2.096 187 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 187 Q C 2.369 178.373 176.000 0.006 0.000 0.982 187 Q CA 2.113 57.920 55.803 0.007 0.000 0.850 187 Q CB -0.018 28.724 28.738 0.005 0.000 0.901 187 Q HN 0.323 nan 8.270 nan 0.000 0.422 188 V N -2.878 117.040 119.914 0.007 0.000 2.878 188 V HA -0.024 4.096 4.120 0.000 0.000 0.250 188 V C 1.853 177.952 176.094 0.008 0.000 1.075 188 V CA 0.714 63.019 62.300 0.007 0.000 1.096 188 V CB -0.460 31.367 31.823 0.006 0.000 0.724 188 V HN 0.251 nan 8.190 nan 0.000 0.467 189 I N 1.713 122.289 120.570 0.010 0.000 2.530 189 I HA -0.074 4.096 4.170 0.000 0.000 0.257 189 I C 1.896 178.018 176.117 0.010 0.000 1.179 189 I CA 1.520 62.826 61.300 0.011 0.000 1.440 189 I CB -0.322 37.685 38.000 0.012 0.000 1.087 189 I HN 0.442 nan 8.210 nan 0.000 0.440 190 A N 0.228 123.053 122.820 0.008 0.000 3.290 190 A HA 0.260 4.580 4.320 0.000 0.000 0.297 190 A C 1.181 178.769 177.584 0.006 0.000 1.285 190 A CA -0.177 51.865 52.037 0.007 0.000 1.060 190 A CB -0.025 18.978 19.000 0.007 0.000 1.114 190 A HN 0.109 nan 8.150 nan 0.000 0.601 191 K N 0.322 120.726 120.400 0.007 0.000 2.511 191 K HA 0.197 4.517 4.320 0.000 0.000 0.209 191 K C -0.376 176.228 176.600 0.006 0.000 1.301 191 K CA 1.225 57.515 56.287 0.006 0.000 0.967 191 K CB 0.733 33.237 32.500 0.006 0.000 1.109 191 K HN 0.671 nan 8.250 nan 0.000 0.561 192 D N 0.000 120.404 120.400 0.007 0.000 6.856 192 D HA 0.000 4.640 4.640 0.000 0.000 0.175 192 D CA 0.000 54.005 54.000 0.008 0.000 0.868 192 D CB 0.000 40.805 40.800 0.008 0.000 0.688 192 D HN 0.000 nan 8.370 nan 0.000 0.683