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 3cx2_1_A DATA FIRST_RESID 151 DATA SEQUENCE DDPIGLFVMR PQDGEVTVGG SITFSARVAG AXLLKPPVVK WFKGKWVDLS DATA SEQUENCE SKVGQHLQLH DSYDRASKVY LFELHITDAQ PAFTGSYRCE VSTKDKFDCS DATA SEQUENCE NFNLTVHE 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 151 D HA 0.000 nan 4.640 nan 0.000 0.175 151 D C 0.000 176.311 176.300 0.019 0.000 2.045 151 D CA 0.000 54.010 54.000 0.017 0.000 0.868 151 D CB 0.000 40.811 40.800 0.018 0.000 0.688 152 D N 0.702 121.115 120.400 0.022 0.000 2.372 152 D HA 0.359 4.999 4.640 -0.000 0.000 0.243 152 D C -1.824 174.494 176.300 0.030 0.000 1.121 152 D CA -0.475 53.539 54.000 0.024 0.000 0.898 152 D CB 0.039 40.855 40.800 0.026 0.000 1.202 152 D HN 0.085 nan 8.370 nan 0.000 0.428 153 P HA 0.095 nan 4.420 nan 0.000 0.268 153 P C -0.240 177.087 177.300 0.045 0.000 1.208 153 P CA -0.020 63.100 63.100 0.033 0.000 0.777 153 P CB 0.491 32.210 31.700 0.032 0.000 0.875 154 I N 1.327 121.923 120.570 0.044 0.000 2.352 154 I HA 0.284 4.453 4.170 -0.000 0.000 0.290 154 I C 1.346 177.498 176.117 0.058 0.000 1.036 154 I CA 0.179 61.512 61.300 0.056 0.000 1.336 154 I CB 0.771 38.800 38.000 0.047 0.000 1.407 154 I HN 0.434 nan 8.210 nan 0.000 0.497 155 G N 5.317 114.167 108.800 0.083 0.000 2.714 155 G HA2 0.369 4.328 3.960 -0.000 0.000 0.197 155 G HA3 0.369 4.328 3.960 -0.000 0.000 0.197 155 G C 0.671 175.605 174.900 0.056 0.000 1.449 155 G CA -0.501 44.650 45.100 0.085 0.000 1.065 155 G HN 0.552 nan 8.290 nan 0.000 0.575 156 L N -0.768 120.460 121.223 0.009 0.000 2.446 156 L HA 0.276 4.615 4.340 -0.000 0.000 0.219 156 L C 0.212 176.988 176.870 -0.157 0.000 1.116 156 L CA 0.084 54.845 54.840 -0.132 0.000 0.844 156 L CB -0.087 41.793 42.059 -0.299 0.000 0.970 156 L HN 0.114 nan 8.230 nan 0.000 0.457 157 F N -0.602 119.375 119.950 0.044 0.000 2.404 157 F HA 0.114 4.641 4.527 -0.000 0.000 0.359 157 F C 1.262 177.099 175.800 0.061 0.000 1.134 157 F CA -0.320 57.715 58.000 0.058 0.000 1.160 157 F CB 0.689 39.715 39.000 0.044 0.000 1.186 157 F HN -0.310 nan 8.300 nan 0.000 0.526 158 V N 2.520 122.553 119.914 0.199 0.000 2.343 158 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 158 V C 0.577 176.768 176.094 0.161 0.000 1.051 158 V CA 1.403 63.793 62.300 0.150 0.000 1.036 158 V CB -0.474 31.418 31.823 0.115 0.000 0.654 158 V HN 0.703 nan 8.190 nan 0.000 0.451 159 M N -0.576 119.154 119.600 0.217 0.000 2.224 159 M HA 0.447 4.926 4.480 -0.000 0.000 0.281 159 M C -0.644 175.793 176.300 0.229 0.000 1.025 159 M CA -0.486 54.920 55.300 0.178 0.000 0.954 159 M CB 1.837 34.518 32.600 0.136 0.000 1.639 159 M HN 0.002 nan 8.290 nan 0.000 0.461 160 R N 4.807 125.361 120.500 0.089 0.000 2.531 160 R HA 0.563 4.902 4.340 -0.000 0.000 0.273 160 R C -2.330 173.932 176.300 -0.064 0.000 1.070 160 R CA -1.549 54.480 56.100 -0.118 0.000 1.112 160 R CB 0.240 30.400 30.300 -0.234 0.000 1.049 160 R HN 0.448 nan 8.270 nan 0.000 0.508 161 P HA -0.064 nan 4.420 nan 0.000 0.267 161 P C -0.920 176.300 177.300 -0.133 0.000 1.200 161 P CA 0.223 63.206 63.100 -0.194 0.000 0.772 161 P CB 0.729 32.094 31.700 -0.558 0.000 0.855 162 Q N 1.128 120.920 119.800 -0.015 0.000 2.297 162 Q HA 0.302 4.642 4.340 -0.000 0.000 0.269 162 Q C -0.260 175.908 176.000 0.280 0.000 1.051 162 Q CA -0.760 55.108 55.803 0.109 0.000 0.869 162 Q CB 0.992 29.785 28.738 0.091 0.000 1.346 162 Q HN 0.421 nan 8.270 nan 0.000 0.457 163 D N 0.483 121.045 120.400 0.270 0.000 2.423 163 D HA 0.368 5.008 4.640 -0.000 0.000 0.238 163 D C 0.038 176.559 176.300 0.369 0.000 1.142 163 D CA 0.529 54.731 54.000 0.338 0.000 0.884 163 D CB 0.773 41.700 40.800 0.212 0.000 1.199 163 D HN 0.590 nan 8.370 nan 0.000 0.438 164 G N 0.580 109.668 108.800 0.482 0.000 2.619 164 G HA2 0.579 4.539 3.960 -0.000 0.000 0.296 164 G HA3 0.579 4.539 3.960 -0.000 0.000 0.296 164 G C -1.062 173.991 174.900 0.255 0.000 1.334 164 G CA -0.679 44.615 45.100 0.322 0.000 0.934 164 G HN 0.332 nan 8.290 nan 0.000 0.476 165 E N -0.718 119.581 120.200 0.166 0.000 2.293 165 E HA 0.614 4.964 4.350 -0.000 0.000 0.270 165 E C -1.458 175.234 176.600 0.153 0.000 0.879 165 E CA -0.857 55.658 56.400 0.192 0.000 0.756 165 E CB 3.326 33.202 29.700 0.294 0.000 1.208 165 E HN 0.358 nan 8.360 nan 0.000 0.428 166 V N 1.489 121.505 119.914 0.169 0.000 3.147 166 V HA 0.425 4.545 4.120 -0.000 0.000 0.306 166 V C -1.048 175.138 176.094 0.153 0.000 1.209 166 V CA -0.356 62.020 62.300 0.127 0.000 1.023 166 V CB 2.658 34.534 31.823 0.089 0.000 1.059 166 V HN 0.760 nan 8.190 nan 0.000 0.435 167 T N 3.106 117.729 114.554 0.115 0.000 2.922 167 T HA 0.466 4.816 4.350 -0.000 0.000 0.285 167 T C -0.186 174.550 174.700 0.060 0.000 1.005 167 T CA -0.215 61.946 62.100 0.102 0.000 1.061 167 T CB 1.440 70.350 68.868 0.070 0.000 1.007 167 T HN 0.633 nan 8.240 nan 0.000 0.502 168 V N 2.685 122.622 119.914 0.038 0.000 2.681 168 V HA 0.250 4.370 4.120 -0.000 0.000 0.306 168 V C 1.687 177.791 176.094 0.017 0.000 1.077 168 V CA 1.717 64.018 62.300 0.001 0.000 1.224 168 V CB -0.055 31.758 31.823 -0.017 0.000 0.879 168 V HN 1.270 nan 8.190 nan 0.000 0.494 169 G N 3.327 112.140 108.800 0.022 0.000 2.199 169 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.254 169 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.254 169 G C 0.556 175.489 174.900 0.056 0.000 0.982 169 G CA 0.153 45.279 45.100 0.044 0.000 0.632 169 G HN 1.391 nan 8.290 nan 0.000 0.529 170 G N -0.538 108.296 108.800 0.057 0.000 2.557 170 G HA2 0.622 4.582 3.960 -0.000 0.000 0.292 170 G HA3 0.622 4.582 3.960 -0.000 0.000 0.292 170 G C -0.091 174.850 174.900 0.069 0.000 1.237 170 G CA 0.657 45.788 45.100 0.052 0.000 0.978 170 G HN 0.870 nan 8.290 nan 0.000 0.498 171 S N -1.177 114.548 115.700 0.042 0.000 2.566 171 S HA 0.707 5.177 4.470 -0.000 0.000 0.298 171 S C -0.814 173.783 174.600 -0.005 0.000 1.083 171 S CA -0.382 57.840 58.200 0.036 0.000 0.978 171 S CB 1.642 64.849 63.200 0.011 0.000 1.073 171 S HN 0.651 nan 8.310 nan 0.000 0.491 172 I N 1.153 121.708 120.570 -0.026 0.000 2.787 172 I HA 0.432 4.602 4.170 -0.000 0.000 0.294 172 I C -1.456 174.539 176.117 -0.203 0.000 1.365 172 I CA -0.075 61.133 61.300 -0.153 0.000 1.029 172 I CB 2.212 40.080 38.000 -0.221 0.000 1.313 172 I HN 0.555 nan 8.210 nan 0.000 0.431 173 T N 6.520 120.902 114.554 -0.288 0.000 2.823 173 T HA 0.596 4.946 4.350 -0.000 0.000 0.279 173 T C -0.930 173.436 174.700 -0.555 0.000 0.998 173 T CA -0.121 61.835 62.100 -0.239 0.000 0.994 173 T CB 0.791 69.661 68.868 0.004 0.000 0.960 173 T HN 0.246 nan 8.240 nan 0.000 0.448 174 F N 1.810 121.622 119.950 -0.230 0.000 2.492 174 F HA 0.693 5.220 4.527 -0.000 0.000 0.327 174 F C 0.825 176.498 175.800 -0.211 0.000 1.079 174 F CA -0.613 57.215 58.000 -0.285 0.000 0.967 174 F CB 1.957 40.677 39.000 -0.466 0.000 1.169 174 F HN 0.609 nan 8.300 nan 0.000 0.472 175 S N 1.128 116.929 115.700 0.169 0.000 2.596 175 S HA 0.940 5.410 4.470 -0.000 0.000 0.270 175 S C -1.417 173.417 174.600 0.389 0.000 1.155 175 S CA -0.866 57.520 58.200 0.310 0.000 0.827 175 S CB 1.750 65.050 63.200 0.167 0.000 1.130 175 S HN 1.039 nan 8.310 nan 0.000 0.467 176 A N 1.197 124.310 122.820 0.488 0.000 2.414 176 A HA 0.886 5.206 4.320 -0.000 0.000 0.306 176 A C -0.725 177.119 177.584 0.433 0.000 1.054 176 A CA -0.940 51.375 52.037 0.464 0.000 0.724 176 A CB 1.432 20.747 19.000 0.525 0.000 1.267 176 A HN 0.813 nan 8.150 nan 0.000 0.418 177 R N 0.484 121.194 120.500 0.351 0.000 2.599 177 R HA 0.694 5.034 4.340 -0.000 0.000 0.295 177 R C -1.510 174.931 176.300 0.235 0.000 0.963 177 R CA -0.612 55.640 56.100 0.253 0.000 0.883 177 R CB 2.375 32.771 30.300 0.160 0.000 1.171 177 R HN 0.451 nan 8.270 nan 0.000 0.450 178 V N 1.818 121.873 119.914 0.236 0.000 2.638 178 V HA 0.497 4.617 4.120 -0.000 0.000 0.306 178 V C -0.233 175.996 176.094 0.225 0.000 1.052 178 V CA -1.080 61.331 62.300 0.185 0.000 0.885 178 V CB 1.899 33.844 31.823 0.203 0.000 0.999 178 V HN 0.950 nan 8.190 nan 0.000 0.424 179 A N 2.876 125.790 122.820 0.156 0.000 2.440 179 A HA 0.601 4.921 4.320 -0.000 0.000 0.251 179 A C 1.331 179.059 177.584 0.240 0.000 1.089 179 A CA 0.458 52.592 52.037 0.162 0.000 0.779 179 A CB 0.661 19.719 19.000 0.096 0.000 1.022 179 A HN 1.219 nan 8.150 nan 0.000 0.492 180 G N 1.066 110.049 108.800 0.305 0.000 2.662 180 G HA2 0.492 4.452 3.960 -0.000 0.000 0.212 180 G HA3 0.492 4.452 3.960 -0.000 0.000 0.212 180 G C 0.899 175.924 174.900 0.208 0.000 1.141 180 G CA 1.003 46.345 45.100 0.403 0.000 0.797 180 G HN 2.292 nan 8.290 nan 0.000 0.531 184 L N 1.007 122.216 121.223 -0.023 0.000 2.179 184 L HA 0.155 4.495 4.340 -0.000 0.000 0.208 184 L C 0.669 177.513 176.870 -0.043 0.000 1.096 184 L CA 1.570 56.394 54.840 -0.028 0.000 0.779 184 L CB -0.290 41.752 42.059 -0.028 0.000 0.922 184 L HN 0.427 nan 8.230 nan 0.000 0.443 185 K N -0.494 119.866 120.400 -0.066 0.000 2.259 185 K HA 0.418 4.738 4.320 -0.000 0.000 0.252 185 K C -2.354 174.146 176.600 -0.166 0.000 0.936 185 K CA -2.054 54.178 56.287 -0.091 0.000 0.810 185 K CB 1.329 33.777 32.500 -0.086 0.000 1.143 185 K HN -0.269 nan 8.250 nan 0.000 0.427 186 P HA 0.029 nan 4.420 nan 0.000 0.265 186 P C -2.497 174.547 177.300 -0.425 0.000 1.187 186 P CA -0.792 61.968 63.100 -0.567 0.000 0.766 186 P CB -0.239 31.252 31.700 -0.349 0.000 0.820 187 P HA 0.037 nan 4.420 nan 0.000 0.268 187 P C -0.778 176.426 177.300 -0.160 0.000 1.208 187 P CA 0.237 63.183 63.100 -0.258 0.000 0.777 187 P CB 0.385 31.984 31.700 -0.168 0.000 0.875 188 V N 2.926 122.708 119.914 -0.220 0.000 2.495 188 V HA 0.333 4.452 4.120 -0.000 0.000 0.298 188 V C 0.157 176.017 176.094 -0.389 0.000 1.031 188 V CA -0.673 61.504 62.300 -0.205 0.000 0.871 188 V CB 2.072 33.828 31.823 -0.112 0.000 0.988 188 V HN 0.296 nan 8.190 nan 0.000 0.432 189 V N 5.498 125.116 119.914 -0.493 0.000 2.630 189 V HA 0.630 4.750 4.120 -0.000 0.000 0.305 189 V C -0.301 175.612 176.094 -0.301 0.000 1.046 189 V CA -0.483 61.454 62.300 -0.605 0.000 0.934 189 V CB 1.881 33.150 31.823 -0.923 0.000 1.003 189 V HN 0.928 nan 8.190 nan 0.000 0.451 190 K N 4.702 124.912 120.400 -0.317 0.000 2.427 190 K HA 0.453 4.773 4.320 -0.000 0.000 0.252 190 K C -1.971 174.444 176.600 -0.308 0.000 0.931 190 K CA -0.403 55.751 56.287 -0.222 0.000 0.793 190 K CB 2.312 34.761 32.500 -0.086 0.000 1.211 190 K HN 0.628 nan 8.250 nan 0.000 0.426 191 W N 2.316 123.508 121.300 -0.180 0.000 2.573 191 W HA 0.496 5.156 4.660 -0.000 0.000 0.326 191 W C -0.551 175.800 176.519 -0.281 0.000 1.049 191 W CA -0.463 56.860 57.345 -0.036 0.000 1.220 191 W CB 0.879 30.379 29.460 0.067 0.000 1.373 191 W HN 0.352 nan 8.180 nan 0.000 0.507 192 F N 1.632 121.749 119.950 0.277 0.000 2.563 192 F HA 0.443 4.970 4.527 -0.001 0.000 0.316 192 F C 0.038 175.827 175.800 -0.018 0.000 1.076 192 F CA -1.478 56.580 58.000 0.096 0.000 0.921 192 F CB 2.018 41.012 39.000 -0.010 0.000 1.209 192 F HN 0.060 nan 8.300 nan 0.000 0.462 193 K N 1.747 122.147 120.400 0.000 0.000 2.235 193 K HA 0.619 4.939 4.320 -0.000 0.000 0.266 193 K C 0.372 176.834 176.600 -0.230 0.000 0.980 193 K CA 0.130 56.163 56.287 -0.424 0.000 0.849 193 K CB 1.120 33.273 32.500 -0.578 0.000 1.098 193 K HN 0.887 nan 8.250 nan 0.000 0.445 194 G N 3.179 111.792 108.800 -0.313 0.000 2.645 194 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.246 194 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.246 194 G C 0.403 175.134 174.900 -0.282 0.000 1.322 194 G CA 0.192 45.146 45.100 -0.244 0.000 0.898 194 G HN 0.732 nan 8.290 nan 0.000 0.573 195 K N -1.083 119.056 120.400 -0.435 0.000 2.097 195 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 195 K C 1.908 178.052 176.600 -0.759 0.000 1.050 195 K CA 2.236 58.016 56.287 -0.845 0.000 0.938 195 K CB 0.003 31.630 32.500 -1.455 0.000 0.718 195 K HN 0.585 nan 8.250 nan 0.000 0.442 196 W N -0.388 120.884 121.300 -0.047 0.000 2.534 196 W HA 0.205 4.865 4.660 -0.000 0.000 0.339 196 W C -0.472 176.193 176.519 0.243 0.000 0.961 196 W CA -0.632 56.748 57.345 0.058 0.000 1.545 196 W CB 0.826 30.290 29.460 0.006 0.000 1.104 196 W HN -0.341 nan 8.180 nan 0.000 0.538 197 V N 2.687 122.848 119.914 0.412 0.000 2.389 197 V HA 0.034 4.154 4.120 -0.000 0.000 0.264 197 V C 0.021 176.238 176.094 0.206 0.000 1.049 197 V CA -0.038 62.416 62.300 0.257 0.000 0.932 197 V CB 0.345 32.233 31.823 0.108 0.000 1.011 197 V HN -0.083 nan 8.190 nan 0.000 0.475 198 D N 4.681 125.119 120.400 0.063 0.000 2.344 198 D HA 0.143 4.783 4.640 -0.000 0.000 0.253 198 D C 0.985 177.199 176.300 -0.142 0.000 1.255 198 D CA -0.012 53.820 54.000 -0.280 0.000 0.894 198 D CB 1.190 41.890 40.800 -0.167 0.000 1.067 198 D HN 0.459 nan 8.370 nan 0.000 0.492 199 L N 2.895 124.037 121.223 -0.134 0.000 2.456 199 L HA -0.139 4.201 4.340 -0.000 0.000 0.224 199 L C 2.387 179.254 176.870 -0.006 0.000 1.148 199 L CA 0.662 55.491 54.840 -0.019 0.000 0.825 199 L CB -0.430 41.662 42.059 0.055 0.000 0.937 199 L HN 0.392 nan 8.230 nan 0.000 0.450 200 S N -0.700 114.989 115.700 -0.019 0.000 2.442 200 S HA -0.176 4.294 4.470 -0.000 0.000 0.236 200 S C 2.038 176.644 174.600 0.010 0.000 1.007 200 S CA 1.141 59.349 58.200 0.013 0.000 0.965 200 S CB -0.492 62.716 63.200 0.013 0.000 0.773 200 S HN 0.550 nan 8.310 nan 0.000 0.504 201 S N 0.603 116.302 115.700 -0.000 0.000 2.607 201 S HA 0.223 4.692 4.470 -0.000 0.000 0.224 201 S C 1.236 175.846 174.600 0.016 0.000 0.969 201 S CA -0.190 58.017 58.200 0.011 0.000 0.927 201 S CB -0.120 63.087 63.200 0.012 0.000 0.772 201 S HN 0.403 nan 8.310 nan 0.000 0.533 202 K N 1.064 121.471 120.400 0.012 0.000 2.402 202 K HA 0.349 4.668 4.320 -0.000 0.000 0.204 202 K C -0.220 176.390 176.600 0.018 0.000 1.056 202 K CA -0.113 56.181 56.287 0.012 0.000 1.069 202 K CB 0.861 33.356 32.500 -0.009 0.000 0.888 202 K HN 0.259 nan 8.250 nan 0.000 0.546 203 V N 1.395 121.322 119.914 0.023 0.000 2.599 203 V HA 0.259 4.379 4.120 -0.000 0.000 0.300 203 V C 1.110 177.225 176.094 0.035 0.000 1.034 203 V CA 1.038 63.356 62.300 0.030 0.000 1.115 203 V CB 0.695 32.541 31.823 0.037 0.000 0.934 203 V HN 0.630 nan 8.190 nan 0.000 0.485 204 G N 3.523 112.344 108.800 0.036 0.000 2.566 204 G HA2 0.068 4.028 3.960 -0.000 0.000 0.138 204 G HA3 0.068 4.028 3.960 -0.000 0.000 0.138 204 G C 0.314 175.219 174.900 0.008 0.000 1.133 204 G CA 0.109 45.225 45.100 0.028 0.000 1.037 204 G HN 0.552 nan 8.290 nan 0.000 0.491 205 Q N -0.654 119.126 119.800 -0.034 0.000 2.291 205 Q HA 0.039 4.379 4.340 -0.000 0.000 0.205 205 Q C 1.527 177.423 176.000 -0.173 0.000 0.970 205 Q CA 2.139 57.856 55.803 -0.142 0.000 0.876 205 Q CB -0.152 28.430 28.738 -0.258 0.000 0.935 205 Q HN 0.737 nan 8.270 nan 0.000 0.455 206 H N -0.723 118.387 119.070 0.067 0.000 2.874 206 H HA 0.469 5.024 4.556 -0.001 0.000 0.264 206 H C -0.549 174.779 175.328 0.000 0.000 1.007 206 H CA -0.264 55.835 56.048 0.085 0.000 1.207 206 H CB 1.206 31.057 29.762 0.148 0.000 1.487 206 H HN 0.067 nan 8.280 nan 0.000 0.505 207 L N 1.289 122.563 121.223 0.086 0.000 2.493 207 L HA 0.384 4.724 4.340 -0.000 0.000 0.265 207 L C -1.732 175.162 176.870 0.039 0.000 0.954 207 L CA -0.722 54.133 54.840 0.026 0.000 0.844 207 L CB 1.783 43.819 42.059 -0.037 0.000 1.302 207 L HN -0.018 nan 8.230 nan 0.000 0.405 208 Q N 4.619 124.454 119.800 0.058 0.000 2.421 208 Q HA 0.634 4.974 4.340 -0.000 0.000 0.280 208 Q C -1.568 174.469 176.000 0.061 0.000 1.085 208 Q CA -0.636 55.221 55.803 0.089 0.000 0.807 208 Q CB 3.277 32.098 28.738 0.139 0.000 1.405 208 Q HN 0.600 nan 8.270 nan 0.000 0.419 209 L N 1.032 122.306 121.223 0.086 0.000 2.362 209 L HA 0.578 4.918 4.340 -0.000 0.000 0.271 209 L C -0.818 176.176 176.870 0.208 0.000 1.002 209 L CA -0.813 54.068 54.840 0.069 0.000 0.818 209 L CB 1.890 44.009 42.059 0.101 0.000 1.298 209 L HN 0.622 nan 8.230 nan 0.000 0.420 210 H N 0.969 120.093 119.070 0.089 0.000 2.947 210 H HA 0.444 5.000 4.556 -0.000 0.000 0.354 210 H C -1.794 173.631 175.328 0.160 0.000 1.085 210 H CA -0.533 55.598 56.048 0.138 0.000 1.253 210 H CB 1.683 31.551 29.762 0.176 0.000 1.757 210 H HN 0.469 nan 8.280 nan 0.000 0.523 211 D N 2.404 122.600 120.400 -0.341 0.000 2.362 211 D HA 0.470 5.109 4.640 -0.000 0.000 0.247 211 D C -0.543 175.565 176.300 -0.320 0.000 1.050 211 D CA -0.339 53.555 54.000 -0.176 0.000 0.839 211 D CB 2.051 42.886 40.800 0.059 0.000 1.283 211 D HN 0.594 nan 8.370 nan 0.000 0.477 212 S N 0.427 116.027 115.700 -0.167 0.000 2.671 212 S HA 0.680 5.150 4.470 -0.000 0.000 0.277 212 S C -1.583 173.023 174.600 0.009 0.000 1.165 212 S CA -0.927 57.248 58.200 -0.043 0.000 0.822 212 S CB 1.962 65.196 63.200 0.057 0.000 1.150 212 S HN 0.419 nan 8.310 nan 0.000 0.479 213 Y N 0.761 120.967 120.300 -0.156 0.000 2.457 213 Y HA 0.609 5.159 4.550 -0.000 0.000 0.343 213 Y C -1.735 174.029 175.900 -0.228 0.000 0.994 213 Y CA -0.762 57.145 58.100 -0.320 0.000 1.031 213 Y CB 1.929 40.131 38.460 -0.431 0.000 1.246 213 Y HN 0.933 nan 8.280 nan 0.000 0.449 214 D N 4.713 124.635 120.400 -0.796 0.000 2.373 214 D HA 0.268 4.908 4.640 -0.000 0.000 0.227 214 D C 1.009 176.747 176.300 -0.936 0.000 1.091 214 D CA -0.302 53.324 54.000 -0.624 0.000 0.840 214 D CB 0.996 41.576 40.800 -0.366 0.000 1.060 214 D HN 0.698 nan 8.370 nan 0.000 0.502 215 R N 3.399 123.514 120.500 -0.642 0.000 2.081 215 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 215 R C 1.732 177.860 176.300 -0.287 0.000 1.131 215 R CA 1.603 57.432 56.100 -0.451 0.000 0.960 215 R CB -0.095 30.133 30.300 -0.121 0.000 0.856 215 R HN 0.529 nan 8.270 nan 0.000 0.436 216 A N 0.275 122.964 122.820 -0.217 0.000 1.902 216 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 216 A C 2.104 179.606 177.584 -0.136 0.000 1.181 216 A CA 2.033 53.987 52.037 -0.137 0.000 0.623 216 A CB -0.528 18.409 19.000 -0.106 0.000 0.818 216 A HN 0.591 nan 8.150 nan 0.000 0.443 217 S N -1.789 113.798 115.700 -0.188 0.000 2.524 217 S HA 0.140 4.610 4.470 -0.000 0.000 0.216 217 S C 0.657 175.165 174.600 -0.153 0.000 0.987 217 S CA 0.586 58.700 58.200 -0.143 0.000 0.909 217 S CB -0.236 62.887 63.200 -0.128 0.000 0.781 217 S HN 0.513 nan 8.310 nan 0.000 0.521 218 K N 0.304 120.544 120.400 -0.266 0.000 3.096 218 K HA -0.105 4.214 4.320 -0.000 0.000 0.266 218 K C -1.063 175.460 176.600 -0.129 0.000 1.043 218 K CA 0.432 56.603 56.287 -0.194 0.000 0.758 218 K CB -2.227 30.292 32.500 0.032 0.000 1.260 218 K HN 0.364 nan 8.250 nan 0.000 0.481 219 V N 1.246 120.982 119.914 -0.297 0.000 2.459 219 V HA 0.335 4.455 4.120 -0.000 0.000 0.295 219 V C -0.124 175.853 176.094 -0.196 0.000 1.029 219 V CA -0.743 61.483 62.300 -0.124 0.000 0.874 219 V CB 0.921 32.695 31.823 -0.081 0.000 0.985 219 V HN 0.098 nan 8.190 nan 0.000 0.438 220 Y N 4.532 124.858 120.300 0.044 0.000 2.313 220 Y HA 0.571 5.121 4.550 -0.000 0.000 0.332 220 Y C -0.022 175.683 175.900 -0.324 0.000 1.071 220 Y CA -0.405 57.624 58.100 -0.117 0.000 1.169 220 Y CB 1.486 39.856 38.460 -0.150 0.000 1.192 220 Y HN 0.505 nan 8.280 nan 0.000 0.487 221 L N 4.854 125.906 121.223 -0.285 0.000 2.322 221 L HA 0.634 4.973 4.340 -0.000 0.000 0.281 221 L C -1.796 174.843 176.870 -0.384 0.000 1.014 221 L CA -0.779 53.936 54.840 -0.208 0.000 0.815 221 L CB 0.358 42.392 42.059 -0.042 0.000 1.247 221 L HN 0.364 nan 8.230 nan 0.000 0.421 222 F N 3.084 123.179 119.950 0.241 0.000 2.477 222 F HA 0.547 5.074 4.527 -0.000 0.000 0.335 222 F C 0.056 176.098 175.800 0.403 0.000 1.130 222 F CA -0.539 57.654 58.000 0.321 0.000 0.948 222 F CB 1.589 40.773 39.000 0.307 0.000 1.154 222 F HN 0.440 nan 8.300 nan 0.000 0.439 223 E N 3.038 123.455 120.200 0.362 0.000 2.212 223 E HA 0.585 4.935 4.350 -0.000 0.000 0.268 223 E C -1.539 174.830 176.600 -0.386 0.000 0.902 223 E CA -1.213 55.175 56.400 -0.021 0.000 0.779 223 E CB 2.974 32.562 29.700 -0.187 0.000 1.172 223 E HN 0.422 nan 8.360 nan 0.000 0.409 224 L N 2.854 123.618 121.223 -0.764 0.000 2.319 224 L HA 0.362 4.702 4.340 -0.000 0.000 0.281 224 L C -1.571 174.985 176.870 -0.522 0.000 1.005 224 L CA -0.299 54.028 54.840 -0.856 0.000 0.828 224 L CB 0.703 41.913 42.059 -1.416 0.000 1.227 224 L HN 0.540 nan 8.230 nan 0.000 0.415 225 H N 5.415 124.397 119.070 -0.147 0.000 2.476 225 H HA 0.593 5.148 4.556 -0.000 0.000 0.328 225 H C -0.672 174.628 175.328 -0.047 0.000 1.073 225 H CA -0.499 55.499 56.048 -0.083 0.000 1.229 225 H CB 1.488 31.217 29.762 -0.054 0.000 1.432 225 H HN 0.542 nan 8.280 nan 0.000 0.477 226 I N 3.213 123.844 120.570 0.101 0.000 2.404 226 I HA 0.293 4.463 4.170 -0.000 0.000 0.293 226 I C -0.073 176.131 176.117 0.146 0.000 0.992 226 I CA -0.551 60.813 61.300 0.108 0.000 1.149 226 I CB 1.644 39.717 38.000 0.122 0.000 1.315 226 I HN 0.635 nan 8.210 nan 0.000 0.446 227 T N 0.127 114.799 114.554 0.197 0.000 2.893 227 T HA 0.380 4.730 4.350 -0.000 0.000 0.291 227 T C -0.305 174.586 174.700 0.318 0.000 1.028 227 T CA -0.717 61.491 62.100 0.180 0.000 0.995 227 T CB 1.751 70.674 68.868 0.091 0.000 1.051 227 T HN 0.674 nan 8.240 nan 0.000 0.470 228 D N 0.690 121.224 120.400 0.223 0.000 2.812 228 D HA -0.145 4.495 4.640 -0.000 0.000 0.237 228 D C 0.411 176.898 176.300 0.312 0.000 1.162 228 D CA 0.780 54.923 54.000 0.238 0.000 0.740 228 D CB -1.216 39.710 40.800 0.210 0.000 1.000 228 D HN 1.143 nan 8.370 nan 0.000 0.416 229 A N 2.084 125.030 122.820 0.209 0.000 2.540 229 A HA 0.348 4.668 4.320 -0.000 0.000 0.239 229 A C 0.631 178.074 177.584 -0.235 0.000 1.061 229 A CA 0.172 52.290 52.037 0.135 0.000 0.758 229 A CB 0.460 19.548 19.000 0.146 0.000 0.991 229 A HN 0.337 nan 8.150 nan 0.000 0.502 230 Q N 1.749 120.996 119.800 -0.922 0.000 2.351 230 Q HA 0.340 4.679 4.340 -0.000 0.000 0.273 230 Q C -2.050 173.566 176.000 -0.641 0.000 1.077 230 Q CA -2.117 53.178 55.803 -0.846 0.000 0.843 230 Q CB 0.950 29.041 28.738 -1.079 0.000 1.367 230 Q HN 0.387 nan 8.270 nan 0.000 0.449 231 P HA -0.157 nan 4.420 nan 0.000 0.217 231 P C 0.697 177.913 177.300 -0.140 0.000 1.148 231 P CA 1.899 64.889 63.100 -0.183 0.000 0.828 231 P CB 0.227 31.854 31.700 -0.120 0.000 0.783 232 A N -1.713 120.994 122.820 -0.188 0.000 2.172 232 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 232 A C 1.444 179.142 177.584 0.189 0.000 1.154 232 A CA 0.946 52.974 52.037 -0.015 0.000 0.701 232 A CB -1.446 17.564 19.000 0.017 0.000 0.789 232 A HN 0.076 nan 8.150 nan 0.000 0.465 233 F N 0.648 120.606 119.950 0.012 0.000 2.661 233 F HA 0.049 4.575 4.527 -0.000 0.000 0.298 233 F C 1.296 177.184 175.800 0.148 0.000 1.137 233 F CA -0.206 57.848 58.000 0.089 0.000 1.454 233 F CB -1.620 37.429 39.000 0.082 0.000 1.103 233 F HN -0.085 nan 8.300 nan 0.000 0.577 234 T N 1.020 115.711 114.554 0.227 0.000 2.933 234 T HA 0.421 4.771 4.350 -0.000 0.000 0.306 234 T C 0.734 175.517 174.700 0.138 0.000 1.045 234 T CA 1.087 63.278 62.100 0.151 0.000 1.143 234 T CB 0.362 69.254 68.868 0.040 0.000 1.003 234 T HN 0.584 nan 8.240 nan 0.000 0.540 235 G N 1.499 110.386 108.800 0.145 0.000 2.339 235 G HA2 0.285 4.245 3.960 -0.000 0.000 0.275 235 G HA3 0.285 4.245 3.960 -0.000 0.000 0.275 235 G C -0.709 174.193 174.900 0.004 0.000 1.323 235 G CA -0.326 44.783 45.100 0.015 0.000 0.927 235 G HN 0.792 nan 8.290 nan 0.000 0.486 236 S N -0.442 115.154 115.700 -0.173 0.000 2.475 236 S HA 0.772 5.242 4.470 -0.000 0.000 0.281 236 S C -0.804 173.529 174.600 -0.445 0.000 1.198 236 S CA -0.367 57.701 58.200 -0.220 0.000 1.063 236 S CB 0.068 63.151 63.200 -0.195 0.000 0.972 236 S HN 0.528 nan 8.310 nan 0.000 0.486 237 Y N 2.404 122.357 120.300 -0.579 0.000 2.602 237 Y HA 0.675 5.224 4.550 -0.000 0.000 0.342 237 Y C 0.368 175.902 175.900 -0.609 0.000 1.029 237 Y CA -1.164 56.510 58.100 -0.709 0.000 1.080 237 Y CB 1.877 39.514 38.460 -1.371 0.000 1.284 237 Y HN 0.658 nan 8.280 nan 0.000 0.485 238 R N 0.615 121.105 120.500 -0.017 0.000 2.626 238 R HA 0.638 4.978 4.340 -0.000 0.000 0.274 238 R C -2.135 174.400 176.300 0.392 0.000 1.031 238 R CA -0.520 55.681 56.100 0.168 0.000 0.898 238 R CB 1.686 32.001 30.300 0.026 0.000 1.222 238 R HN 0.851 nan 8.270 nan 0.000 0.455 239 C N 3.496 122.961 119.300 0.276 0.000 2.303 239 C HA 0.537 4.997 4.460 -0.000 0.000 0.326 239 C C -0.696 174.308 174.990 0.022 0.000 1.285 239 C CA -0.218 58.753 59.018 -0.079 0.000 1.675 239 C CB 0.532 28.064 27.740 -0.346 0.000 2.289 239 C HN 0.832 nan 8.230 nan 0.000 0.512 240 E N 3.871 124.043 120.200 -0.047 0.000 2.187 240 E HA 0.590 4.940 4.350 -0.000 0.000 0.268 240 E C -0.893 175.626 176.600 -0.135 0.000 0.896 240 E CA -0.556 55.859 56.400 0.026 0.000 0.766 240 E CB 2.070 31.836 29.700 0.110 0.000 1.142 240 E HN 0.664 nan 8.360 nan 0.000 0.408 241 V N -0.364 119.468 119.914 -0.137 0.000 2.656 241 V HA 0.792 4.912 4.120 -0.000 0.000 0.307 241 V C -0.377 175.643 176.094 -0.124 0.000 1.051 241 V CA -0.758 61.357 62.300 -0.310 0.000 0.893 241 V CB 1.616 33.087 31.823 -0.587 0.000 0.999 241 V HN 0.708 nan 8.190 nan 0.000 0.426 242 S N 2.259 117.864 115.700 -0.159 0.000 2.542 242 S HA 0.937 5.407 4.470 -0.000 0.000 0.293 242 S C -0.153 174.284 174.600 -0.271 0.000 1.089 242 S CA -0.009 58.063 58.200 -0.215 0.000 0.961 242 S CB 2.008 65.078 63.200 -0.217 0.000 1.062 242 S HN 1.687 nan 8.310 nan 0.000 0.483 243 T N -1.341 113.026 114.554 -0.311 0.000 2.807 243 T HA 0.488 4.837 4.350 -0.000 0.000 0.277 243 T C 0.838 175.380 174.700 -0.264 0.000 1.006 243 T CA -0.947 61.006 62.100 -0.245 0.000 1.006 243 T CB 1.278 70.033 68.868 -0.189 0.000 1.274 243 T HN 0.667 nan 8.240 nan 0.000 0.569 244 K N -0.155 120.131 120.400 -0.190 0.000 2.211 244 K HA -0.140 4.179 4.320 -0.000 0.000 0.204 244 K C 0.466 176.957 176.600 -0.182 0.000 1.047 244 K CA 1.800 57.988 56.287 -0.166 0.000 0.935 244 K CB -0.133 32.300 32.500 -0.111 0.000 0.728 244 K HN 0.572 nan 8.250 nan 0.000 0.452 245 D N -0.696 119.594 120.400 -0.184 0.000 2.498 245 D HA 0.112 4.751 4.640 -0.000 0.000 0.223 245 D C -0.201 175.991 176.300 -0.181 0.000 1.125 245 D CA 0.222 54.129 54.000 -0.154 0.000 0.835 245 D CB 0.948 41.690 40.800 -0.096 0.000 1.086 245 D HN 0.059 nan 8.370 nan 0.000 0.510 246 K N -0.065 120.184 120.400 -0.252 0.000 2.512 246 K HA 0.500 4.819 4.320 -0.000 0.000 0.263 246 K C -1.360 175.034 176.600 -0.343 0.000 0.966 246 K CA -0.651 55.511 56.287 -0.208 0.000 0.851 246 K CB 2.451 34.886 32.500 -0.110 0.000 1.395 246 K HN -0.262 nan 8.250 nan 0.000 0.440 247 F N 0.313 120.229 119.950 -0.057 0.000 2.579 247 F HA 0.493 5.019 4.527 -0.001 0.000 0.324 247 F C -0.137 175.632 175.800 -0.051 0.000 1.058 247 F CA -0.388 57.574 58.000 -0.064 0.000 0.944 247 F CB 1.956 40.930 39.000 -0.044 0.000 1.245 247 F HN 0.403 nan 8.300 nan 0.000 0.477 248 D N -0.162 120.348 120.400 0.183 0.000 2.622 248 D HA 0.600 5.240 4.640 -0.000 0.000 0.255 248 D C -1.615 174.838 176.300 0.256 0.000 1.246 248 D CA -0.116 53.990 54.000 0.177 0.000 0.795 248 D CB 2.104 42.973 40.800 0.115 0.000 1.369 248 D HN 0.728 nan 8.370 nan 0.000 0.425 249 C N -0.230 119.267 119.300 0.329 0.000 3.318 249 C HA 0.963 5.423 4.460 -0.000 0.000 0.322 249 C C -1.164 173.866 174.990 0.065 0.000 1.398 249 C CA -0.611 58.563 59.018 0.260 0.000 1.339 249 C CB 1.337 29.118 27.740 0.068 0.000 1.668 249 C HN 0.424 nan 8.230 nan 0.000 0.462 250 S N 1.403 117.050 115.700 -0.088 0.000 2.603 250 S HA 0.523 4.992 4.470 -0.000 0.000 0.274 250 S C -1.422 173.178 174.600 -0.000 0.000 1.168 250 S CA -0.342 57.710 58.200 -0.247 0.000 0.963 250 S CB 0.775 63.467 63.200 -0.847 0.000 1.078 250 S HN 0.824 nan 8.310 nan 0.000 0.477 251 N N 2.893 121.607 118.700 0.024 0.000 2.509 251 N HA 0.709 5.448 4.740 -0.000 0.000 0.287 251 N C -0.909 174.731 175.510 0.216 0.000 1.121 251 N CA 0.014 53.109 53.050 0.074 0.000 0.977 251 N CB 1.259 39.734 38.487 -0.020 0.000 1.167 251 N HN 0.570 nan 8.380 nan 0.000 0.476 252 F N -0.986 118.956 119.950 -0.014 0.000 2.741 252 F HA 0.504 5.031 4.527 -0.001 0.000 0.313 252 F C -1.316 174.488 175.800 0.006 0.000 1.153 252 F CA -1.169 56.822 58.000 -0.015 0.000 0.931 252 F CB 1.108 40.082 39.000 -0.043 0.000 1.335 252 F HN 0.172 nan 8.300 nan 0.000 0.460 253 N N 0.975 119.739 118.700 0.107 0.000 2.292 253 N HA 0.663 5.403 4.740 -0.000 0.000 0.303 253 N C -2.126 173.454 175.510 0.117 0.000 1.140 253 N CA -0.587 52.488 53.050 0.042 0.000 0.788 253 N CB 2.928 41.457 38.487 0.070 0.000 1.361 253 N HN 0.762 nan 8.380 nan 0.000 0.489 254 L N 0.690 121.976 121.223 0.105 0.000 2.362 254 L HA 0.520 4.860 4.340 -0.000 0.000 0.275 254 L C -0.750 176.200 176.870 0.133 0.000 0.998 254 L CA -0.057 54.889 54.840 0.176 0.000 0.820 254 L CB 1.735 43.854 42.059 0.100 0.000 1.270 254 L HN 0.442 nan 8.230 nan 0.000 0.415 255 T N 4.431 119.033 114.554 0.080 0.000 2.792 255 T HA 0.579 4.928 4.350 -0.000 0.000 0.280 255 T C -0.700 173.885 174.700 -0.193 0.000 0.990 255 T CA -0.397 61.651 62.100 -0.087 0.000 0.960 255 T CB 1.430 70.188 68.868 -0.183 0.000 0.939 255 T HN 0.355 nan 8.240 nan 0.000 0.439 256 V N 5.253 125.058 119.914 -0.182 0.000 2.370 256 V HA 0.336 4.456 4.120 -0.000 0.000 0.279 256 V C -0.068 175.893 176.094 -0.222 0.000 1.029 256 V CA -0.860 61.358 62.300 -0.136 0.000 0.870 256 V CB 0.652 32.449 31.823 -0.043 0.000 0.984 256 V HN 0.827 nan 8.190 nan 0.000 0.451 257 H N 4.379 123.466 119.070 0.028 0.000 2.463 257 H HA 0.679 5.234 4.556 -0.000 0.000 0.332 257 H C -0.022 175.309 175.328 0.004 0.000 1.127 257 H CA -0.211 55.847 56.048 0.017 0.000 1.238 257 H CB 1.608 31.383 29.762 0.021 0.000 1.478 257 H HN 0.806 nan 8.280 nan 0.000 0.499 258 E N 0.000 120.272 120.200 0.120 0.000 2.725 258 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 258 E CA 0.000 56.438 56.400 0.063 0.000 0.976 258 E CB 0.000 29.732 29.700 0.053 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440