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 3crl_1_D DATA FIRST_RESID 128 DATA SEQUENCE SYPPHMQVLL PALSPTMTMG TVQRWEKKVG EKLSEGDLLA EIETDXATIG DATA SEQUENCE FEVQEEGYLA KILVPEGTRD VPLGTPLCII VEKEADI 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 128 S HA 0.000 nan 4.470 nan 0.000 0.327 128 S C 0.000 174.384 174.600 -0.360 0.000 1.055 128 S CA 0.000 58.045 58.200 -0.259 0.000 1.107 128 S CB 0.000 63.048 63.200 -0.254 0.000 0.593 129 Y N 2.993 123.301 120.300 0.014 0.000 2.717 129 Y HA 0.536 5.086 4.550 0.000 0.000 0.329 129 Y C -1.762 174.153 175.900 0.025 0.000 1.017 129 Y CA -1.622 56.489 58.100 0.020 0.000 1.275 129 Y CB 0.389 38.859 38.460 0.017 0.000 1.109 129 Y HN 0.295 nan 8.280 nan 0.000 0.511 130 P HA 0.449 nan 4.420 nan 0.000 0.285 130 P C -2.756 174.600 177.300 0.093 0.000 1.269 130 P CA -2.032 61.122 63.100 0.090 0.000 0.844 130 P CB 0.839 32.576 31.700 0.062 0.000 1.094 131 P HA 0.179 nan 4.420 nan 0.000 0.286 131 P C 0.422 177.688 177.300 -0.058 0.000 1.321 131 P CA -0.122 62.958 63.100 -0.033 0.000 0.790 131 P CB 0.098 31.762 31.700 -0.059 0.000 0.897 132 H N 2.050 121.143 119.070 0.039 0.000 2.465 132 H HA 0.293 4.849 4.556 0.000 0.000 0.367 132 H C -0.554 174.797 175.328 0.038 0.000 1.737 132 H CA -0.341 55.730 56.048 0.039 0.000 1.447 132 H CB 0.244 30.029 29.762 0.040 0.000 1.620 132 H HN 0.244 nan 8.280 nan 0.000 0.587 133 M N 0.804 120.547 119.600 0.239 0.000 2.227 133 M HA 0.210 4.690 4.480 0.000 0.000 0.335 133 M C -0.244 176.209 176.300 0.254 0.000 1.053 133 M CA -0.197 55.199 55.300 0.160 0.000 0.973 133 M CB 2.195 34.858 32.600 0.105 0.000 1.623 133 M HN 0.574 nan 8.290 nan 0.000 0.434 134 Q N 1.922 121.841 119.800 0.198 0.000 2.274 134 Q HA 0.649 4.989 4.340 0.000 0.000 0.260 134 Q C -1.476 174.620 176.000 0.160 0.000 0.974 134 Q CA -0.714 55.214 55.803 0.209 0.000 0.876 134 Q CB 1.886 30.739 28.738 0.191 0.000 1.297 134 Q HN 0.598 nan 8.270 nan 0.000 0.446 135 V N 5.584 125.602 119.914 0.174 0.000 2.275 135 V HA 0.331 4.451 4.120 0.000 0.000 0.272 135 V C -0.521 175.691 176.094 0.197 0.000 1.028 135 V CA -0.533 61.896 62.300 0.215 0.000 0.810 135 V CB 0.342 32.325 31.823 0.268 0.000 1.043 135 V HN 0.642 nan 8.190 nan 0.000 0.453 136 L N 4.449 125.764 121.223 0.154 0.000 2.322 136 L HA 0.559 4.899 4.340 0.000 0.000 0.279 136 L C -0.153 176.721 176.870 0.006 0.000 1.036 136 L CA -0.896 53.992 54.840 0.080 0.000 0.807 136 L CB 1.508 43.603 42.059 0.060 0.000 1.226 136 L HN 0.404 nan 8.230 nan 0.000 0.433 137 L N 5.653 126.835 121.223 -0.068 0.000 2.500 137 L HA 0.319 4.659 4.340 0.000 0.000 0.272 137 L C -2.222 174.539 176.870 -0.183 0.000 1.149 137 L CA -0.761 53.950 54.840 -0.213 0.000 0.897 137 L CB -0.041 41.912 42.059 -0.177 0.000 1.178 137 L HN 0.342 nan 8.230 nan 0.000 0.473 138 P HA 0.342 nan 4.420 nan 0.000 0.283 138 P C -1.542 175.676 177.300 -0.137 0.000 1.278 138 P CA -0.893 62.121 63.100 -0.143 0.000 0.834 138 P CB 0.943 32.587 31.700 -0.094 0.000 1.150 139 A N 1.320 124.094 122.820 -0.076 0.000 2.444 139 A HA 0.166 4.486 4.320 0.000 0.000 0.287 139 A C 0.784 178.334 177.584 -0.057 0.000 1.195 139 A CA 0.025 52.025 52.037 -0.062 0.000 0.858 139 A CB -1.120 17.858 19.000 -0.036 0.000 1.117 139 A HN 0.409 nan 8.150 nan 0.000 0.521 140 L N 2.128 123.307 121.223 -0.073 0.000 2.375 140 L HA 0.134 4.474 4.340 0.000 0.000 0.215 140 L C 1.439 178.290 176.870 -0.031 0.000 1.108 140 L CA 1.418 56.227 54.840 -0.051 0.000 0.830 140 L CB -0.438 41.577 42.059 -0.074 0.000 0.959 140 L HN 0.668 nan 8.230 nan 0.000 0.457 141 S N -0.817 114.862 115.700 -0.035 0.000 2.526 141 S HA 0.471 4.941 4.470 0.000 0.000 0.293 141 S C -1.849 172.737 174.600 -0.023 0.000 1.092 141 S CA -1.368 56.818 58.200 -0.025 0.000 0.980 141 S CB 1.598 64.782 63.200 -0.026 0.000 1.048 141 S HN -0.120 nan 8.310 nan 0.000 0.483 142 P HA -0.088 nan 4.420 nan 0.000 0.216 142 P C 1.100 178.390 177.300 -0.016 0.000 1.150 142 P CA 1.630 64.721 63.100 -0.014 0.000 0.837 142 P CB -0.519 31.175 31.700 -0.009 0.000 0.786 143 T N -4.650 109.895 114.554 -0.016 0.000 3.188 143 T HA 0.211 4.561 4.350 0.000 0.000 0.250 143 T C 0.828 175.515 174.700 -0.021 0.000 1.077 143 T CA -0.361 61.729 62.100 -0.016 0.000 0.967 143 T CB -0.775 68.085 68.868 -0.013 0.000 1.006 143 T HN 0.017 nan 8.240 nan 0.000 0.552 144 M N 3.471 123.055 119.600 -0.026 0.000 2.227 144 M HA 0.178 4.658 4.480 0.000 0.000 0.349 144 M C 1.001 177.280 176.300 -0.034 0.000 1.443 144 M CA 0.346 55.626 55.300 -0.034 0.000 1.110 144 M CB 0.858 33.432 32.600 -0.044 0.000 1.773 144 M HN 0.324 nan 8.290 nan 0.000 0.463 145 T N 2.223 116.758 114.554 -0.031 0.000 2.969 145 T HA 0.320 4.670 4.350 0.000 0.000 0.250 145 T C 0.427 175.107 174.700 -0.033 0.000 1.021 145 T CA -0.206 61.877 62.100 -0.029 0.000 1.003 145 T CB 0.174 69.030 68.868 -0.021 0.000 1.040 145 T HN 0.769 nan 8.240 nan 0.000 0.492 146 M N -0.234 119.343 119.600 -0.038 0.000 2.578 146 M HA 0.794 5.274 4.480 0.000 0.000 0.276 146 M C -1.168 175.100 176.300 -0.052 0.000 1.245 146 M CA -1.052 54.222 55.300 -0.042 0.000 0.871 146 M CB 1.998 34.580 32.600 -0.031 0.000 1.722 146 M HN 0.063 nan 8.290 nan 0.000 0.473 147 G N 0.492 109.254 108.800 -0.063 0.000 2.706 147 G HA2 0.635 4.595 3.960 0.000 0.000 0.297 147 G HA3 0.635 4.595 3.960 0.000 0.000 0.297 147 G C -1.569 173.289 174.900 -0.071 0.000 1.403 147 G CA -0.535 44.520 45.100 -0.075 0.000 0.954 147 G HN 0.688 nan 8.290 nan 0.000 0.500 148 T N 1.236 115.749 114.554 -0.068 0.000 2.749 148 T HA 0.317 4.667 4.350 0.000 0.000 0.295 148 T C 0.459 175.102 174.700 -0.095 0.000 0.936 148 T CA -0.182 61.881 62.100 -0.063 0.000 1.060 148 T CB 1.370 70.211 68.868 -0.046 0.000 0.904 148 T HN 0.330 nan 8.240 nan 0.000 0.500 149 V N 5.276 125.128 119.914 -0.103 0.000 2.326 149 V HA 0.074 4.194 4.120 0.000 0.000 0.249 149 V C 1.577 177.572 176.094 -0.164 0.000 1.114 149 V CA 0.093 62.283 62.300 -0.184 0.000 1.028 149 V CB 0.332 32.046 31.823 -0.181 0.000 1.170 149 V HN 0.920 nan 8.190 nan 0.000 0.494 150 Q N 4.067 123.769 119.800 -0.164 0.000 2.033 150 Q HA 0.072 4.412 4.340 0.000 0.000 0.196 150 Q C 1.022 176.969 176.000 -0.089 0.000 0.970 150 Q CA 1.001 56.745 55.803 -0.099 0.000 0.828 150 Q CB 0.410 29.101 28.738 -0.077 0.000 0.895 150 Q HN 0.638 nan 8.270 nan 0.000 0.440 151 R N -0.477 119.933 120.500 -0.150 0.000 2.605 151 R HA 0.158 4.498 4.340 0.000 0.000 0.291 151 R C -2.120 174.128 176.300 -0.087 0.000 1.226 151 R CA -0.323 55.740 56.100 -0.061 0.000 0.981 151 R CB 0.758 31.044 30.300 -0.024 0.000 1.215 151 R HN 0.072 nan 8.270 nan 0.000 0.428 152 W N 4.163 125.481 121.300 0.029 0.000 2.485 152 W HA 0.137 4.797 4.660 -0.000 0.000 0.315 152 W C 0.901 177.435 176.519 0.025 0.000 1.304 152 W CA -0.227 57.137 57.345 0.033 0.000 1.345 152 W CB 0.956 30.434 29.460 0.029 0.000 1.368 152 W HN 0.444 nan 8.180 nan 0.000 0.497 153 E N 2.434 122.779 120.200 0.240 0.000 2.479 153 E HA 0.035 4.385 4.350 0.000 0.000 0.193 153 E C 0.219 176.907 176.600 0.147 0.000 1.049 153 E CA 0.559 57.046 56.400 0.146 0.000 0.870 153 E CB 0.269 30.016 29.700 0.079 0.000 0.944 153 E HN 0.296 nan 8.360 nan 0.000 0.492 154 K N 1.236 121.767 120.400 0.218 0.000 2.426 154 K HA 0.338 4.658 4.320 0.000 0.000 0.254 154 K C 0.198 176.859 176.600 0.103 0.000 0.936 154 K CA -0.653 55.720 56.287 0.142 0.000 0.801 154 K CB 2.378 34.959 32.500 0.135 0.000 1.139 154 K HN -0.227 nan 8.250 nan 0.000 0.424 155 K N 0.875 121.301 120.400 0.043 0.000 2.148 155 K HA 0.333 4.653 4.320 0.000 0.000 0.239 155 K C -0.014 176.559 176.600 -0.046 0.000 1.018 155 K CA -0.902 55.378 56.287 -0.012 0.000 0.923 155 K CB 1.024 33.525 32.500 0.002 0.000 1.117 155 K HN 0.241 nan 8.250 nan 0.000 0.477 156 V N 1.150 121.016 119.914 -0.079 0.000 2.434 156 V HA 0.155 4.275 4.120 0.000 0.000 0.281 156 V C 1.028 177.101 176.094 -0.034 0.000 1.005 156 V CA 0.818 63.069 62.300 -0.081 0.000 1.089 156 V CB -0.467 31.299 31.823 -0.095 0.000 0.978 156 V HN 0.945 nan 8.190 nan 0.000 0.474 157 G N 3.615 112.409 108.800 -0.010 0.000 2.600 157 G HA2 -0.143 3.817 3.960 0.000 0.000 0.251 157 G HA3 -0.143 3.817 3.960 0.000 0.000 0.251 157 G C -0.390 174.551 174.900 0.069 0.000 1.142 157 G CA -0.282 44.831 45.100 0.022 0.000 0.994 157 G HN 0.680 nan 8.290 nan 0.000 0.511 158 E N -0.303 119.960 120.200 0.105 0.000 2.336 158 E HA 0.467 4.817 4.350 0.000 0.000 0.267 158 E C -0.198 176.496 176.600 0.155 0.000 0.906 158 E CA -1.153 55.316 56.400 0.115 0.000 0.781 158 E CB 1.608 31.341 29.700 0.055 0.000 1.261 158 E HN 0.026 nan 8.360 nan 0.000 0.436 159 K N 2.044 122.497 120.400 0.087 0.000 2.298 159 K HA 0.270 4.590 4.320 0.000 0.000 0.280 159 K C -0.912 175.561 176.600 -0.211 0.000 1.032 159 K CA -0.013 56.182 56.287 -0.153 0.000 0.958 159 K CB 0.257 32.725 32.500 -0.053 0.000 0.978 159 K HN 0.439 nan 8.250 nan 0.000 0.472 160 L N 3.268 124.267 121.223 -0.373 0.000 2.388 160 L HA 0.248 4.588 4.340 0.000 0.000 0.267 160 L C -0.277 176.461 176.870 -0.220 0.000 0.995 160 L CA -0.545 54.160 54.840 -0.225 0.000 0.864 160 L CB 1.730 43.689 42.059 -0.168 0.000 1.216 160 L HN 0.430 nan 8.230 nan 0.000 0.430 161 S N 1.306 116.915 115.700 -0.153 0.000 2.554 161 S HA 0.176 4.646 4.470 0.000 0.000 0.278 161 S C 0.053 174.595 174.600 -0.097 0.000 1.242 161 S CA -0.656 57.473 58.200 -0.118 0.000 1.051 161 S CB 1.796 64.943 63.200 -0.088 0.000 0.986 161 S HN 0.493 nan 8.310 nan 0.000 0.502 162 E N 1.294 121.444 120.200 -0.083 0.000 2.463 162 E HA 0.118 4.468 4.350 0.000 0.000 0.248 162 E C 0.998 177.556 176.600 -0.070 0.000 1.106 162 E CA 0.838 57.193 56.400 -0.075 0.000 0.946 162 E CB -0.417 29.249 29.700 -0.056 0.000 0.971 162 E HN 1.045 nan 8.360 nan 0.000 0.478 163 G N 4.803 113.552 108.800 -0.085 0.000 2.480 163 G HA2 -0.182 3.778 3.960 0.000 0.000 0.193 163 G HA3 -0.182 3.778 3.960 0.000 0.000 0.193 163 G C -0.021 174.834 174.900 -0.076 0.000 1.004 163 G CA -0.098 44.958 45.100 -0.074 0.000 0.696 163 G HN 0.569 nan 8.290 nan 0.000 0.478 164 D N 0.592 120.946 120.400 -0.077 0.000 2.390 164 D HA 0.295 4.935 4.640 0.000 0.000 0.236 164 D C 0.604 176.862 176.300 -0.070 0.000 1.189 164 D CA -0.092 53.870 54.000 -0.062 0.000 0.887 164 D CB 1.152 41.918 40.800 -0.056 0.000 1.198 164 D HN 0.280 nan 8.370 nan 0.000 0.444 165 L N 2.075 123.273 121.223 -0.042 0.000 2.385 165 L HA 0.032 4.372 4.340 0.000 0.000 0.281 165 L C 0.625 177.487 176.870 -0.014 0.000 1.106 165 L CA 0.017 54.839 54.840 -0.031 0.000 0.856 165 L CB 0.440 42.493 42.059 -0.008 0.000 1.186 165 L HN 0.360 nan 8.230 nan 0.000 0.453 166 L N 5.535 126.738 121.223 -0.032 0.000 2.145 166 L HA 0.605 4.945 4.340 0.000 0.000 0.201 166 L C 0.647 177.580 176.870 0.105 0.000 1.075 166 L CA 1.362 56.226 54.840 0.040 0.000 0.773 166 L CB -0.099 41.944 42.059 -0.026 0.000 0.936 166 L HN 0.754 nan 8.230 nan 0.000 0.451 167 A N -1.453 121.376 122.820 0.015 0.000 2.581 167 A HA 0.629 4.949 4.320 0.000 0.000 0.290 167 A C -1.486 176.050 177.584 -0.079 0.000 1.119 167 A CA -0.741 51.231 52.037 -0.107 0.000 0.670 167 A CB 0.695 19.394 19.000 -0.502 0.000 1.280 167 A HN 0.045 nan 8.150 nan 0.000 0.425 168 E N 1.241 121.358 120.200 -0.137 0.000 2.113 168 E HA 0.446 4.796 4.350 0.000 0.000 0.273 168 E C -1.084 175.432 176.600 -0.140 0.000 0.924 168 E CA -0.437 55.908 56.400 -0.092 0.000 0.764 168 E CB 1.491 31.152 29.700 -0.065 0.000 1.104 168 E HN 0.436 nan 8.360 nan 0.000 0.406 169 I N 1.873 122.378 120.570 -0.108 0.000 2.362 169 I HA 0.273 4.443 4.170 0.000 0.000 0.289 169 I C 0.309 176.370 176.117 -0.094 0.000 0.994 169 I CA -0.512 60.706 61.300 -0.136 0.000 1.158 169 I CB 1.327 39.219 38.000 -0.179 0.000 1.315 169 I HN 0.477 nan 8.210 nan 0.000 0.451 170 E N 5.073 125.221 120.200 -0.088 0.000 2.165 170 E HA 0.459 4.809 4.350 0.000 0.000 0.266 170 E C -0.364 176.201 176.600 -0.059 0.000 0.889 170 E CA -0.339 56.024 56.400 -0.062 0.000 0.756 170 E CB 1.742 31.412 29.700 -0.050 0.000 1.131 170 E HN 0.768 nan 8.360 nan 0.000 0.411 171 T N 0.756 115.280 114.554 -0.050 0.000 2.898 171 T HA 0.296 4.646 4.350 0.000 0.000 0.283 171 T C 0.323 175.004 174.700 -0.032 0.000 1.059 171 T CA -0.733 61.341 62.100 -0.044 0.000 0.958 171 T CB 0.698 69.540 68.868 -0.044 0.000 1.594 171 T HN 0.503 nan 8.240 nan 0.000 0.598 175 T N 1.570 116.111 114.554 -0.022 0.000 2.842 175 T HA 0.576 4.926 4.350 0.000 0.000 0.308 175 T C -0.554 174.134 174.700 -0.019 0.000 1.041 175 T CA 0.103 62.188 62.100 -0.026 0.000 0.964 175 T CB -0.193 68.662 68.868 -0.023 0.000 0.972 175 T HN 0.452 nan 8.240 nan 0.000 0.460 176 I N 2.123 122.680 120.570 -0.022 0.000 2.392 176 I HA 0.524 4.694 4.170 0.000 0.000 0.295 176 I C 1.026 177.151 176.117 0.013 0.000 0.985 176 I CA -0.506 60.792 61.300 -0.003 0.000 1.221 176 I CB 1.368 39.365 38.000 -0.004 0.000 1.366 176 I HN 0.635 nan 8.210 nan 0.000 0.467 177 G N 5.143 113.962 108.800 0.031 0.000 2.356 177 G HA2 0.312 4.272 3.960 0.000 0.000 0.300 177 G HA3 0.312 4.272 3.960 0.000 0.000 0.300 177 G C -0.739 174.229 174.900 0.113 0.000 1.107 177 G CA -0.235 44.892 45.100 0.046 0.000 0.960 177 G HN 0.364 nan 8.290 nan 0.000 0.418 178 F N 2.588 122.499 119.950 -0.065 0.000 2.444 178 F HA 0.348 4.875 4.527 0.000 0.000 0.360 178 F C 0.507 176.288 175.800 -0.032 0.000 1.106 178 F CA -1.252 56.715 58.000 -0.056 0.000 1.170 178 F CB 0.687 39.635 39.000 -0.086 0.000 1.113 178 F HN 0.472 nan 8.300 nan 0.000 0.521 179 E N 3.874 123.868 120.200 -0.343 0.000 2.214 179 E HA 0.405 4.755 4.350 0.000 0.000 0.274 179 E C -0.910 175.352 176.600 -0.563 0.000 0.977 179 E CA -1.108 55.082 56.400 -0.349 0.000 0.827 179 E CB 1.881 31.491 29.700 -0.151 0.000 1.130 179 E HN 0.350 nan 8.360 nan 0.000 0.394 180 V N 3.035 122.734 119.914 -0.359 0.000 2.521 180 V HA -0.069 4.051 4.120 0.000 0.000 0.286 180 V C 0.887 176.862 176.094 -0.199 0.000 1.034 180 V CA 0.372 62.497 62.300 -0.292 0.000 1.045 180 V CB 1.061 32.779 31.823 -0.174 0.000 0.974 180 V HN 0.755 nan 8.190 nan 0.000 0.480 181 Q N 3.318 123.021 119.800 -0.162 0.000 2.287 181 Q HA 0.067 4.407 4.340 0.000 0.000 0.201 181 Q C 0.654 176.624 176.000 -0.050 0.000 0.946 181 Q CA 0.895 56.651 55.803 -0.079 0.000 0.868 181 Q CB 0.435 29.154 28.738 -0.032 0.000 0.967 181 Q HN 0.905 nan 8.270 nan 0.000 0.516 182 E N 1.113 121.288 120.200 -0.041 0.000 2.171 182 E HA 0.250 4.600 4.350 0.000 0.000 0.271 182 E C -0.978 175.597 176.600 -0.041 0.000 0.916 182 E CA -0.692 55.693 56.400 -0.025 0.000 0.774 182 E CB 1.165 30.867 29.700 0.002 0.000 1.128 182 E HN 0.236 nan 8.360 nan 0.000 0.403 183 E N 2.303 122.474 120.200 -0.047 0.000 2.373 183 E HA 0.464 4.814 4.350 0.000 0.000 0.267 183 E C 0.236 176.791 176.600 -0.074 0.000 1.032 183 E CA -0.390 55.963 56.400 -0.079 0.000 0.889 183 E CB 0.985 30.641 29.700 -0.073 0.000 0.984 183 E HN 0.799 nan 8.360 nan 0.000 0.425 184 G N 1.523 110.227 108.800 -0.161 0.000 2.513 184 G HA2 0.183 4.143 3.960 0.000 0.000 0.182 184 G HA3 0.183 4.143 3.960 0.000 0.000 0.182 184 G C -1.886 172.790 174.900 -0.374 0.000 1.190 184 G CA -0.875 44.149 45.100 -0.126 0.000 0.987 184 G HN 0.475 nan 8.290 nan 0.000 0.479 185 Y N -0.751 119.549 120.300 -0.000 0.000 2.504 185 Y HA 0.653 5.203 4.550 0.000 0.000 0.344 185 Y C -0.057 175.835 175.900 -0.013 0.000 1.023 185 Y CA -0.597 57.498 58.100 -0.008 0.000 1.020 185 Y CB 2.380 40.833 38.460 -0.012 0.000 1.282 185 Y HN 0.581 nan 8.280 nan 0.000 0.454 186 L N 2.517 123.813 121.223 0.121 0.000 2.319 186 L HA 0.583 4.923 4.340 0.000 0.000 0.280 186 L C 0.419 177.301 176.870 0.020 0.000 1.099 186 L CA 0.306 55.171 54.840 0.041 0.000 0.828 186 L CB 1.009 43.069 42.059 0.003 0.000 1.150 186 L HN 0.957 nan 8.230 nan 0.000 0.442 187 A N 5.249 128.057 122.820 -0.019 0.000 1.999 187 A HA 0.281 4.601 4.320 0.000 0.000 0.200 187 A C 0.568 178.105 177.584 -0.079 0.000 1.363 187 A CA 0.168 52.181 52.037 -0.041 0.000 0.844 187 A CB 0.301 19.278 19.000 -0.037 0.000 0.954 187 A HN 0.615 nan 8.150 nan 0.000 0.481 188 K N -0.447 119.889 120.400 -0.106 0.000 2.532 188 K HA 0.661 4.981 4.320 0.000 0.000 0.265 188 K C -2.135 174.351 176.600 -0.190 0.000 0.948 188 K CA -0.609 55.598 56.287 -0.134 0.000 0.842 188 K CB 1.746 34.184 32.500 -0.104 0.000 1.392 188 K HN 0.192 nan 8.250 nan 0.000 0.436 189 I N 4.580 125.005 120.570 -0.242 0.000 2.389 189 I HA 0.149 4.319 4.170 0.000 0.000 0.288 189 I C 0.524 176.552 176.117 -0.148 0.000 0.999 189 I CA -0.495 60.606 61.300 -0.331 0.000 1.129 189 I CB 1.568 39.162 38.000 -0.676 0.000 1.288 189 I HN 0.575 nan 8.210 nan 0.000 0.444 190 L N 6.744 127.941 121.223 -0.043 0.000 2.209 190 L HA 0.117 4.457 4.340 0.000 0.000 0.207 190 L C 0.431 177.345 176.870 0.073 0.000 1.094 190 L CA 0.923 55.775 54.840 0.021 0.000 0.790 190 L CB 0.009 42.096 42.059 0.047 0.000 0.932 190 L HN 0.321 nan 8.230 nan 0.000 0.447 191 V N 0.934 120.948 119.914 0.167 0.000 2.326 191 V HA 0.343 4.463 4.120 0.000 0.000 0.281 191 V C -2.128 174.190 176.094 0.374 0.000 1.015 191 V CA -1.688 60.751 62.300 0.232 0.000 0.823 191 V CB 1.162 33.126 31.823 0.235 0.000 1.009 191 V HN -0.022 nan 8.190 nan 0.000 0.436 192 P HA 0.120 nan 4.420 nan 0.000 0.272 192 P C -0.192 177.315 177.300 0.343 0.000 1.254 192 P CA -0.336 62.911 63.100 0.245 0.000 0.795 192 P CB 0.534 32.304 31.700 0.116 0.000 1.022 193 E N 0.244 120.638 120.200 0.322 0.000 2.257 193 E HA 0.348 4.698 4.350 0.000 0.000 0.278 193 E C 0.803 177.472 176.600 0.115 0.000 1.049 193 E CA 0.300 56.844 56.400 0.241 0.000 0.876 193 E CB -0.301 29.541 29.700 0.238 0.000 1.035 193 E HN 0.786 nan 8.360 nan 0.000 0.419 194 G N 3.205 112.043 108.800 0.062 0.000 2.163 194 G HA2 -0.229 3.731 3.960 0.000 0.000 0.213 194 G HA3 -0.229 3.731 3.960 0.000 0.000 0.213 194 G C 0.262 175.179 174.900 0.029 0.000 0.991 194 G CA -0.170 44.950 45.100 0.033 0.000 0.653 194 G HN 0.489 nan 8.290 nan 0.000 0.518 195 T N 2.126 116.703 114.554 0.039 0.000 2.752 195 T HA 0.503 4.853 4.350 0.000 0.000 0.295 195 T C 0.790 175.495 174.700 0.007 0.000 0.923 195 T CA -0.088 62.032 62.100 0.033 0.000 1.112 195 T CB 1.093 69.994 68.868 0.056 0.000 0.884 195 T HN 0.436 nan 8.240 nan 0.000 0.525 196 R N 2.317 122.819 120.500 0.003 0.000 2.531 196 R HA 0.188 4.528 4.340 0.000 0.000 0.273 196 R C -0.020 176.273 176.300 -0.010 0.000 1.070 196 R CA -0.734 55.362 56.100 -0.008 0.000 1.112 196 R CB 0.371 30.668 30.300 -0.005 0.000 1.049 196 R HN 0.648 nan 8.270 nan 0.000 0.508 197 D N 0.748 121.137 120.400 -0.019 0.000 2.802 197 D HA -0.134 4.506 4.640 0.000 0.000 0.229 197 D C -0.804 175.485 176.300 -0.018 0.000 1.203 197 D CA 0.718 54.706 54.000 -0.021 0.000 0.712 197 D CB -0.743 40.049 40.800 -0.014 0.000 0.973 197 D HN 0.105 nan 8.370 nan 0.000 0.407 198 V N 1.151 121.049 119.914 -0.026 0.000 2.432 198 V HA 0.245 4.365 4.120 0.000 0.000 0.271 198 V C -1.525 174.549 176.094 -0.034 0.000 1.046 198 V CA -1.162 61.125 62.300 -0.022 0.000 0.945 198 V CB 1.275 33.084 31.823 -0.023 0.000 0.992 198 V HN 0.071 nan 8.190 nan 0.000 0.471 199 P HA 0.248 nan 4.420 nan 0.000 0.275 199 P C -0.180 177.099 177.300 -0.036 0.000 1.266 199 P CA -0.558 62.525 63.100 -0.027 0.000 0.793 199 P CB 0.566 32.257 31.700 -0.015 0.000 1.074 200 L N -0.203 120.998 121.223 -0.036 0.000 2.467 200 L HA 0.275 4.615 4.340 0.000 0.000 0.270 200 L C 1.743 178.597 176.870 -0.026 0.000 1.205 200 L CA 0.641 55.456 54.840 -0.042 0.000 0.828 200 L CB -0.864 41.173 42.059 -0.036 0.000 1.101 200 L HN 0.786 nan 8.230 nan 0.000 0.479 201 G N 1.276 110.060 108.800 -0.027 0.000 2.168 201 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 201 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 201 G C 0.345 175.250 174.900 0.008 0.000 0.977 201 G CA 0.367 45.464 45.100 -0.005 0.000 0.659 201 G HN 0.595 nan 8.290 nan 0.000 0.533 202 T N 2.762 117.317 114.554 0.001 0.000 2.814 202 T HA 0.470 4.820 4.350 0.000 0.000 0.297 202 T C -2.087 172.639 174.700 0.044 0.000 0.956 202 T CA -0.669 61.442 62.100 0.019 0.000 1.123 202 T CB 1.678 70.552 68.868 0.011 0.000 0.902 202 T HN 0.095 nan 8.240 nan 0.000 0.528 203 P HA 0.191 nan 4.420 nan 0.000 0.268 203 P C 0.029 177.398 177.300 0.116 0.000 1.204 203 P CA 0.033 63.188 63.100 0.092 0.000 0.768 203 P CB 0.567 32.317 31.700 0.084 0.000 0.842 204 L N 2.085 123.410 121.223 0.170 0.000 2.663 204 L HA 0.270 4.610 4.340 0.000 0.000 0.218 204 L C 0.718 177.747 176.870 0.265 0.000 1.043 204 L CA 0.324 55.326 54.840 0.270 0.000 0.876 204 L CB 0.173 42.444 42.059 0.353 0.000 1.263 204 L HN 0.489 nan 8.230 nan 0.000 0.486 205 C N -1.407 118.017 119.300 0.206 0.000 3.320 205 C HA 0.669 5.129 4.460 0.000 0.000 0.335 205 C C -0.805 174.222 174.990 0.062 0.000 1.430 205 C CA -1.411 57.652 59.018 0.074 0.000 1.271 205 C CB 0.907 28.662 27.740 0.025 0.000 1.609 205 C HN 0.129 nan 8.230 nan 0.000 0.457 206 I N 1.182 121.747 120.570 -0.009 0.000 2.474 206 I HA 0.619 4.789 4.170 0.000 0.000 0.294 206 I C -0.553 175.570 176.117 0.009 0.000 1.005 206 I CA -0.672 60.609 61.300 -0.031 0.000 1.113 206 I CB 1.517 39.414 38.000 -0.171 0.000 1.289 206 I HN 0.544 nan 8.210 nan 0.000 0.436 207 I N 5.934 126.541 120.570 0.061 0.000 2.436 207 I HA 0.472 4.642 4.170 0.000 0.000 0.289 207 I C -0.782 175.399 176.117 0.107 0.000 1.010 207 I CA -0.818 60.529 61.300 0.079 0.000 1.098 207 I CB 2.023 40.069 38.000 0.077 0.000 1.266 207 I HN 0.211 nan 8.210 nan 0.000 0.434 208 V N 5.614 125.592 119.914 0.106 0.000 2.680 208 V HA 0.259 4.379 4.120 0.000 0.000 0.309 208 V C 0.855 177.036 176.094 0.145 0.000 1.052 208 V CA -0.577 61.793 62.300 0.116 0.000 0.908 208 V CB 1.904 33.777 31.823 0.083 0.000 1.001 208 V HN 0.756 nan 8.190 nan 0.000 0.431 209 E N 1.469 121.741 120.200 0.120 0.000 2.110 209 E HA -0.083 4.267 4.350 0.000 0.000 0.193 209 E C 0.360 177.074 176.600 0.190 0.000 0.988 209 E CA 0.926 57.407 56.400 0.135 0.000 0.804 209 E CB 0.246 29.994 29.700 0.081 0.000 0.745 209 E HN 0.507 nan 8.360 nan 0.000 0.458 210 K N 0.862 121.324 120.400 0.103 0.000 2.172 210 K HA 0.058 4.378 4.320 0.000 0.000 0.276 210 K C 0.494 177.033 176.600 -0.102 0.000 1.013 210 K CA -0.112 56.187 56.287 0.019 0.000 0.913 210 K CB 1.062 33.549 32.500 -0.023 0.000 1.055 210 K HN 0.092 nan 8.250 nan 0.000 0.461 211 E N 1.576 121.572 120.200 -0.339 0.000 2.476 211 E HA 0.030 4.380 4.350 0.000 0.000 0.191 211 E C 0.590 177.000 176.600 -0.317 0.000 1.064 211 E CA 0.015 56.037 56.400 -0.631 0.000 0.866 211 E CB 0.233 29.227 29.700 -1.177 0.000 0.952 211 E HN 0.519 nan 8.360 nan 0.000 0.492 212 A N 1.252 123.958 122.820 -0.189 0.000 2.265 212 A HA -0.034 4.286 4.320 0.000 0.000 0.213 212 A C 1.007 178.531 177.584 -0.100 0.000 1.255 212 A CA 0.251 52.211 52.037 -0.128 0.000 0.862 212 A CB -0.108 18.833 19.000 -0.099 0.000 0.852 212 A HN 0.177 nan 8.150 nan 0.000 0.484 213 D N -0.340 119.996 120.400 -0.106 0.000 2.360 213 D HA 0.156 4.796 4.640 0.000 0.000 0.210 213 D C 0.741 177.000 176.300 -0.068 0.000 1.047 213 D CA 0.194 54.151 54.000 -0.071 0.000 0.854 213 D CB 0.376 41.144 40.800 -0.054 0.000 0.936 213 D HN 0.478 nan 8.370 nan 0.000 0.514 214 I N 0.000 120.517 120.570 -0.088 0.000 2.984 214 I HA 0.000 4.170 4.170 0.000 0.000 0.288 214 I CA 0.000 61.257 61.300 -0.071 0.000 1.566 214 I CB 0.000 37.950 38.000 -0.084 0.000 1.214 214 I HN 0.000 nan 8.210 nan 0.000 0.494