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 1bhx_1_F DATA FIRST_RESID 150 DATA SEQUENCE GQPSVLQVVN LPIVERPVcK DSTRIRITDN MFcAYKKRGD AcEGDSGGPF DATA SEQUENCE VMKSNNRWYQ MGIVSWGEXG cRDGKYGFYT HVFRLKKWIQ KVIDQFGE 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 150 G HA2 0.000 nan 3.960 nan 0.000 0.244 150 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 150 G C 0.000 174.907 174.900 0.011 0.000 0.946 150 G CA 0.000 45.106 45.100 0.010 0.000 0.502 151 Q N 0.562 120.368 119.800 0.010 0.000 2.365 151 Q HA 0.535 4.874 4.340 -0.003 0.000 0.269 151 Q C -2.063 173.943 176.000 0.010 0.000 1.061 151 Q CA -1.540 54.269 55.803 0.011 0.000 0.816 151 Q CB 2.610 31.354 28.738 0.010 0.000 1.325 151 Q HN 0.595 nan 8.270 nan 0.000 0.446 152 P HA 0.073 nan 4.420 nan 0.000 0.274 152 P C 0.057 177.361 177.300 0.006 0.000 1.246 152 P CA -0.207 62.898 63.100 0.008 0.000 0.795 152 P CB 1.662 33.368 31.700 0.010 0.000 1.006 153 S N 0.022 115.724 115.700 0.004 0.000 2.371 153 S HA 0.033 4.501 4.470 -0.003 0.000 0.221 153 S C 1.024 175.624 174.600 0.001 0.000 1.036 153 S CA 0.839 59.041 58.200 0.002 0.000 0.965 153 S CB -0.473 62.728 63.200 0.002 0.000 0.845 153 S HN 0.477 nan 8.310 nan 0.000 0.475 154 V N -0.419 119.495 119.914 -0.000 0.000 3.166 154 V HA 0.690 4.809 4.120 -0.003 0.000 0.317 154 V C -0.102 175.990 176.094 -0.003 0.000 1.136 154 V CA -1.414 60.884 62.300 -0.003 0.000 1.035 154 V CB 0.941 32.761 31.823 -0.006 0.000 1.110 154 V HN 0.330 nan 8.190 nan 0.000 0.450 155 L N 2.327 123.545 121.223 -0.008 0.000 2.525 155 L HA 0.287 4.626 4.340 -0.003 0.000 0.278 155 L C 0.170 177.035 176.870 -0.008 0.000 1.218 155 L CA 1.060 55.894 54.840 -0.009 0.000 0.878 155 L CB -0.036 42.010 42.059 -0.021 0.000 1.127 155 L HN 0.830 nan 8.230 nan 0.000 0.492 156 Q N 3.930 123.730 119.800 -0.001 0.000 2.248 156 Q HA 0.686 5.025 4.340 -0.003 0.000 0.263 156 Q C -1.112 174.889 176.000 0.002 0.000 1.007 156 Q CA -0.720 55.085 55.803 0.005 0.000 0.877 156 Q CB 2.299 31.047 28.738 0.017 0.000 1.315 156 Q HN 0.539 nan 8.270 nan 0.000 0.454 157 V N 0.327 120.243 119.914 0.004 0.000 3.007 157 V HA 0.716 4.835 4.120 -0.003 0.000 0.311 157 V C -0.853 175.256 176.094 0.025 0.000 1.120 157 V CA -0.847 61.453 62.300 -0.000 0.000 0.980 157 V CB 2.457 34.267 31.823 -0.022 0.000 1.033 157 V HN 0.513 nan 8.190 nan 0.000 0.429 158 V N 2.630 122.565 119.914 0.035 0.000 2.891 158 V HA 0.570 4.689 4.120 -0.003 0.000 0.304 158 V C -1.560 174.570 176.094 0.060 0.000 1.171 158 V CA -0.512 61.829 62.300 0.069 0.000 0.943 158 V CB 2.606 34.489 31.823 0.100 0.000 1.037 158 V HN 0.962 nan 8.190 nan 0.000 0.427 159 N N 6.168 124.917 118.700 0.081 0.000 2.419 159 N HA 0.701 5.440 4.740 -0.003 0.000 0.277 159 N C -1.122 174.439 175.510 0.085 0.000 1.006 159 N CA -0.177 52.906 53.050 0.055 0.000 0.923 159 N CB 1.968 40.496 38.487 0.068 0.000 1.140 159 N HN 0.580 nan 8.380 nan 0.000 0.488 160 L N 2.570 123.809 121.223 0.027 0.000 2.370 160 L HA 0.599 4.938 4.340 -0.003 0.000 0.266 160 L C -2.144 174.672 176.870 -0.090 0.000 1.002 160 L CA -1.738 53.053 54.840 -0.082 0.000 0.818 160 L CB 2.600 44.685 42.059 0.043 0.000 1.325 160 L HN 0.298 nan 8.230 nan 0.000 0.418 161 P HA 0.355 nan 4.420 nan 0.000 0.286 161 P C -0.640 176.591 177.300 -0.114 0.000 1.261 161 P CA -0.424 62.581 63.100 -0.159 0.000 0.821 161 P CB 1.482 33.059 31.700 -0.206 0.000 1.013 162 I N 1.500 122.029 120.570 -0.068 0.000 2.634 162 I HA 0.102 4.271 4.170 -0.003 0.000 0.284 162 I C 0.501 176.527 176.117 -0.151 0.000 1.124 162 I CA -0.368 60.867 61.300 -0.109 0.000 1.417 162 I CB 0.855 38.769 38.000 -0.142 0.000 1.396 162 I HN 0.050 nan 8.210 nan 0.000 0.571 163 V N 5.186 124.976 119.914 -0.206 0.000 2.630 163 V HA 0.194 4.313 4.120 -0.003 0.000 0.305 163 V C -0.248 175.720 176.094 -0.210 0.000 1.046 163 V CA -0.918 61.216 62.300 -0.277 0.000 0.934 163 V CB 1.761 33.250 31.823 -0.558 0.000 1.003 163 V HN 0.649 nan 8.190 nan 0.000 0.451 164 E N 2.871 122.970 120.200 -0.169 0.000 2.414 164 E HA 0.121 4.470 4.350 -0.003 0.000 0.263 164 E C 1.085 177.631 176.600 -0.090 0.000 1.000 164 E CA -0.001 56.338 56.400 -0.102 0.000 0.914 164 E CB 0.255 29.912 29.700 -0.072 0.000 0.948 164 E HN 0.381 nan 8.360 nan 0.000 0.444 165 R N 3.286 123.765 120.500 -0.035 0.000 2.119 165 R HA -0.189 4.150 4.340 -0.003 0.000 0.246 165 R C -0.783 175.530 176.300 0.022 0.000 1.146 165 R CA 1.757 57.864 56.100 0.011 0.000 0.962 165 R CB -1.419 28.908 30.300 0.045 0.000 0.863 165 R HN 0.486 nan 8.270 nan 0.000 0.442 166 P HA -0.103 nan 4.420 nan 0.000 0.215 166 P C 1.464 178.781 177.300 0.029 0.000 1.157 166 P CA 1.044 64.160 63.100 0.026 0.000 0.863 166 P CB 0.048 31.757 31.700 0.016 0.000 0.787 167 V N -0.801 119.103 119.914 -0.016 0.000 2.407 167 V HA -0.279 3.840 4.120 -0.003 0.000 0.248 167 V C 2.439 178.532 176.094 -0.003 0.000 1.055 167 V CA 1.850 64.135 62.300 -0.025 0.000 1.049 167 V CB -1.516 30.233 31.823 -0.124 0.000 0.662 167 V HN 0.230 nan 8.190 nan 0.000 0.455 168 c N -0.084 118.486 118.600 -0.049 0.000 2.462 168 c HA -0.130 4.439 4.570 -0.003 0.000 0.278 168 c C 2.761 177.027 174.090 0.295 0.000 1.253 168 c CA 0.843 57.215 56.329 0.073 0.000 1.713 168 c CB -0.931 41.581 42.510 0.004 0.000 2.049 168 c HN 0.529 nan 8.230 nan 0.000 0.477 169 K N 0.732 121.257 120.400 0.209 0.000 2.063 169 K HA -0.148 4.171 4.320 -0.003 0.000 0.208 169 K C 1.217 177.918 176.600 0.168 0.000 1.048 169 K CA 1.471 57.872 56.287 0.190 0.000 0.928 169 K CB -0.337 32.239 32.500 0.126 0.000 0.713 169 K HN 0.462 nan 8.250 nan 0.000 0.442 170 D N 0.181 120.669 120.400 0.147 0.000 2.378 170 D HA -0.058 4.580 4.640 -0.003 0.000 0.227 170 D C 1.389 177.787 176.300 0.163 0.000 1.012 170 D CA 0.765 54.844 54.000 0.132 0.000 0.905 170 D CB 0.149 41.011 40.800 0.104 0.000 0.895 170 D HN 0.209 nan 8.370 nan 0.000 0.532 171 S N -1.953 113.887 115.700 0.234 0.000 2.540 171 S HA 0.124 4.593 4.470 -0.003 0.000 0.218 171 S C 0.839 175.567 174.600 0.214 0.000 0.977 171 S CA -0.344 58.004 58.200 0.247 0.000 0.918 171 S CB 0.891 64.326 63.200 0.392 0.000 0.806 171 S HN 0.062 nan 8.310 nan 0.000 0.496 172 T N 0.185 114.861 114.554 0.203 0.000 2.841 172 T HA 0.515 4.863 4.350 -0.003 0.000 0.296 172 T C -0.229 174.527 174.700 0.094 0.000 1.166 172 T CA -0.760 61.436 62.100 0.160 0.000 1.007 172 T CB 1.675 70.676 68.868 0.221 0.000 1.253 172 T HN 0.106 nan 8.240 nan 0.000 0.511 173 R N 0.632 121.158 120.500 0.044 0.000 2.308 173 R HA 0.326 4.665 4.340 -0.003 0.000 0.202 173 R C 0.490 176.769 176.300 -0.035 0.000 0.898 173 R CA -0.193 55.910 56.100 0.005 0.000 1.046 173 R CB 0.216 30.509 30.300 -0.011 0.000 1.026 173 R HN 0.447 nan 8.270 nan 0.000 0.512 174 I N 2.229 122.756 120.570 -0.071 0.000 2.648 174 I HA -0.004 4.164 4.170 -0.003 0.000 0.284 174 I C 0.798 176.860 176.117 -0.092 0.000 1.153 174 I CA 0.023 61.215 61.300 -0.179 0.000 1.426 174 I CB 0.334 38.061 38.000 -0.455 0.000 1.381 174 I HN 0.039 nan 8.210 nan 0.000 0.571 175 R N 6.133 126.572 120.500 -0.102 0.000 2.343 175 R HA 0.200 4.538 4.340 -0.003 0.000 0.326 175 R C -0.495 175.802 176.300 -0.005 0.000 1.055 175 R CA -0.518 55.558 56.100 -0.040 0.000 0.961 175 R CB 0.236 30.505 30.300 -0.052 0.000 0.978 175 R HN 0.362 nan 8.270 nan 0.000 0.443 176 I N 4.078 124.685 120.570 0.061 0.000 2.519 176 I HA 0.117 4.286 4.170 -0.003 0.000 0.287 176 I C 1.140 177.321 176.117 0.107 0.000 1.047 176 I CA 0.102 61.480 61.300 0.130 0.000 1.381 176 I CB 1.100 39.226 38.000 0.211 0.000 1.417 176 I HN 0.729 nan 8.210 nan 0.000 0.540 177 T N 0.319 114.947 114.554 0.122 0.000 2.807 177 T HA 0.385 4.734 4.350 -0.003 0.000 0.277 177 T C 0.488 175.252 174.700 0.106 0.000 1.006 177 T CA -0.639 61.512 62.100 0.085 0.000 1.006 177 T CB 1.720 70.622 68.868 0.058 0.000 1.274 177 T HN 0.446 nan 8.240 nan 0.000 0.569 178 D N 0.401 120.839 120.400 0.064 0.000 2.347 178 D HA 0.021 4.659 4.640 -0.003 0.000 0.215 178 D C 0.876 177.198 176.300 0.036 0.000 0.976 178 D CA 0.413 54.441 54.000 0.046 0.000 0.884 178 D CB -0.095 40.698 40.800 -0.011 0.000 0.915 178 D HN 0.439 nan 8.370 nan 0.000 0.526 179 N N 0.196 118.939 118.700 0.071 0.000 2.362 179 N HA 0.088 4.827 4.740 -0.003 0.000 0.204 179 N C 0.200 175.848 175.510 0.230 0.000 1.166 179 N CA 0.267 53.384 53.050 0.113 0.000 0.831 179 N CB 0.533 39.060 38.487 0.066 0.000 1.008 179 N HN 0.284 nan 8.380 nan 0.000 0.472 180 M N -0.022 119.738 119.600 0.268 0.000 2.575 180 M HA 0.482 4.960 4.480 -0.003 0.000 0.284 180 M C -1.326 175.171 176.300 0.329 0.000 1.253 180 M CA -1.043 54.404 55.300 0.245 0.000 0.861 180 M CB 2.599 35.366 32.600 0.278 0.000 1.733 180 M HN -0.055 nan 8.290 nan 0.000 0.462 181 F N -0.210 119.815 119.950 0.125 0.000 2.645 181 F HA 0.899 5.424 4.527 -0.003 0.000 0.310 181 F C -0.984 174.671 175.800 -0.240 0.000 1.102 181 F CA -1.443 56.540 58.000 -0.029 0.000 0.952 181 F CB 0.811 39.764 39.000 -0.079 0.000 1.326 181 F HN 0.862 nan 8.300 nan 0.000 0.456 182 c N 1.644 120.064 118.600 -0.300 0.000 2.719 182 c HA 1.039 5.607 4.570 -0.003 0.000 0.327 182 c C -0.523 173.383 174.090 -0.308 0.000 1.238 182 c CA -0.113 55.783 56.329 -0.722 0.000 1.727 182 c CB 0.833 42.453 42.510 -1.483 0.000 2.256 182 c HN 1.652 nan 8.230 nan 0.000 0.489 183 A N 1.203 123.907 122.820 -0.193 0.000 2.517 183 A HA 0.705 5.023 4.320 -0.003 0.000 0.297 183 A C -1.546 176.069 177.584 0.052 0.000 1.050 183 A CA -0.432 51.556 52.037 -0.082 0.000 0.694 183 A CB 0.553 19.486 19.000 -0.112 0.000 1.277 183 A HN 0.891 nan 8.150 nan 0.000 0.400 184 Y N 1.290 121.708 120.300 0.197 0.000 2.336 184 Y HA 0.268 4.815 4.550 -0.003 0.000 0.331 184 Y C 1.529 177.568 175.900 0.231 0.000 1.211 184 Y CA 0.226 58.426 58.100 0.166 0.000 1.346 184 Y CB 1.091 39.608 38.460 0.095 0.000 1.271 184 Y HN 0.740 nan 8.280 nan 0.000 0.538 185 K N 0.907 121.533 120.400 0.377 0.000 2.459 185 K HA -0.029 4.289 4.320 -0.003 0.000 0.193 185 K C 0.177 176.890 176.600 0.189 0.000 1.030 185 K CA 0.029 56.498 56.287 0.305 0.000 1.026 185 K CB 0.055 32.695 32.500 0.234 0.000 0.809 185 K HN 0.493 nan 8.250 nan 0.000 0.504 186 K N 1.593 121.821 120.400 -0.286 0.000 7.032 186 K HA -0.250 4.069 4.320 -0.003 0.000 0.575 186 K C -0.868 175.521 176.600 -0.351 0.000 2.581 186 K CA 1.139 57.107 56.287 -0.531 0.000 2.024 186 K CB 0.104 31.938 32.500 -1.110 0.000 2.044 186 K HN 0.201 nan 8.250 nan 0.000 0.295 187 R N 0.677 121.092 120.500 -0.142 0.000 2.950 187 R HA 0.853 5.191 4.340 -0.003 0.000 0.253 187 R C -0.250 176.192 176.300 0.237 0.000 1.168 187 R CA -0.967 55.202 56.100 0.114 0.000 1.014 187 R CB 2.048 32.378 30.300 0.050 0.000 1.228 187 R HN 0.936 nan 8.270 nan 0.000 0.487 188 G N 0.638 109.566 108.800 0.213 0.000 2.307 188 G HA2 0.310 4.268 3.960 -0.003 0.000 0.348 188 G HA3 0.310 4.268 3.960 -0.003 0.000 0.348 188 G C -2.131 172.864 174.900 0.158 0.000 1.603 188 G CA -0.632 44.581 45.100 0.189 0.000 0.961 188 G HN 0.564 nan 8.290 nan 0.000 0.686 189 D N -0.786 119.689 120.400 0.125 0.000 2.783 189 D HA 0.684 5.322 4.640 -0.003 0.000 0.253 189 D C 0.214 176.575 176.300 0.102 0.000 1.206 189 D CA 0.661 54.728 54.000 0.112 0.000 0.740 189 D CB 1.507 42.349 40.800 0.070 0.000 1.313 189 D HN 1.181 nan 8.370 nan 0.000 0.427 190 A N 0.395 123.279 122.820 0.106 0.000 2.272 190 A HA 0.757 5.075 4.320 -0.003 0.000 0.275 190 A C 0.119 177.732 177.584 0.049 0.000 1.096 190 A CA -0.073 52.019 52.037 0.091 0.000 0.822 190 A CB 0.751 19.810 19.000 0.099 0.000 1.088 190 A HN 0.734 nan 8.150 nan 0.000 0.495 191 c N -1.145 117.480 118.600 0.042 0.000 3.276 191 c HA 0.540 5.108 4.570 -0.003 0.000 0.370 191 c C -0.191 173.918 174.090 0.032 0.000 1.624 191 c CA -0.484 55.865 56.329 0.033 0.000 1.179 191 c CB 0.635 43.165 42.510 0.034 0.000 1.909 191 c HN 1.049 nan 8.230 nan 0.000 0.434 192 E N 0.113 120.330 120.200 0.029 0.000 2.465 192 E HA 0.369 4.718 4.350 -0.003 0.000 0.260 192 E C 1.026 177.642 176.600 0.027 0.000 0.980 192 E CA 1.573 57.989 56.400 0.027 0.000 0.927 192 E CB 0.091 29.805 29.700 0.023 0.000 0.934 192 E HN 1.434 nan 8.360 nan 0.000 0.459 193 G N 4.534 113.350 108.800 0.027 0.000 2.254 193 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.225 193 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.225 193 G C 0.657 175.577 174.900 0.033 0.000 1.003 193 G CA 0.265 45.381 45.100 0.027 0.000 0.622 193 G HN 0.672 nan 8.290 nan 0.000 0.507 194 D N 1.368 121.792 120.400 0.039 0.000 2.347 194 D HA 0.175 4.814 4.640 -0.003 0.000 0.213 194 D C 1.431 177.766 176.300 0.058 0.000 0.985 194 D CA 0.848 54.879 54.000 0.052 0.000 0.879 194 D CB 0.007 40.845 40.800 0.063 0.000 0.919 194 D HN 0.427 nan 8.370 nan 0.000 0.526 195 S N -0.270 115.457 115.700 0.045 0.000 2.571 195 S HA 0.228 4.697 4.470 -0.003 0.000 0.298 195 S C 1.675 176.310 174.600 0.058 0.000 1.280 195 S CA 0.736 58.962 58.200 0.045 0.000 1.052 195 S CB 0.734 63.957 63.200 0.039 0.000 0.799 195 S HN 0.473 nan 8.310 nan 0.000 0.501 196 G N 1.765 110.606 108.800 0.069 0.000 2.245 196 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.264 196 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.264 196 G C 0.477 175.436 174.900 0.097 0.000 0.985 196 G CA 0.178 45.327 45.100 0.081 0.000 0.625 196 G HN 1.188 nan 8.290 nan 0.000 0.536 197 G N 0.766 109.627 108.800 0.102 0.000 2.634 197 G HA2 0.557 4.516 3.960 -0.003 0.000 0.255 197 G HA3 0.557 4.516 3.960 -0.003 0.000 0.255 197 G C -1.791 173.200 174.900 0.151 0.000 1.205 197 G CA -0.144 45.020 45.100 0.107 0.000 0.884 197 G HN 0.383 nan 8.290 nan 0.000 0.549 198 P HA 0.256 nan 4.420 nan 0.000 0.285 198 P C -1.420 175.988 177.300 0.180 0.000 1.259 198 P CA -0.375 62.817 63.100 0.153 0.000 0.794 198 P CB 1.361 33.113 31.700 0.086 0.000 0.940 199 F N 5.421 125.418 119.950 0.077 0.000 2.347 199 F HA 0.388 4.914 4.527 -0.002 0.000 0.366 199 F C -0.547 175.289 175.800 0.060 0.000 1.107 199 F CA -0.638 57.355 58.000 -0.011 0.000 1.058 199 F CB 0.807 39.684 39.000 -0.206 0.000 1.236 199 F HN 0.179 nan 8.300 nan 0.000 0.456 200 V N 4.210 123.941 119.914 -0.305 0.000 2.919 200 V HA 0.699 4.817 4.120 -0.003 0.000 0.316 200 V C -0.688 175.357 176.094 -0.082 0.000 1.077 200 V CA -0.946 61.323 62.300 -0.051 0.000 0.977 200 V CB 2.072 33.976 31.823 0.135 0.000 1.039 200 V HN 0.848 nan 8.190 nan 0.000 0.441 201 M N 2.409 122.069 119.600 0.100 0.000 2.518 201 M HA 0.534 5.013 4.480 -0.003 0.000 0.300 201 M C -0.837 175.408 176.300 -0.092 0.000 1.175 201 M CA -0.572 54.728 55.300 -0.001 0.000 0.890 201 M CB 2.724 35.298 32.600 -0.042 0.000 1.710 201 M HN 0.818 nan 8.290 nan 0.000 0.453 202 K N 1.178 121.293 120.400 -0.474 0.000 2.240 202 K HA 0.375 4.693 4.320 -0.003 0.000 0.271 202 K C 0.102 176.471 176.600 -0.385 0.000 1.018 202 K CA -0.169 55.617 56.287 -0.835 0.000 0.874 202 K CB 1.622 33.225 32.500 -1.495 0.000 1.098 202 K HN 0.755 nan 8.250 nan 0.000 0.458 203 S N 3.709 119.301 115.700 -0.179 0.000 2.163 203 S HA -0.139 4.329 4.470 -0.003 0.000 0.151 203 S C 0.850 175.364 174.600 -0.143 0.000 1.382 203 S CA 1.394 59.528 58.200 -0.110 0.000 2.383 203 S CB -0.249 62.962 63.200 0.019 0.000 0.325 203 S HN 1.012 nan 8.310 nan 0.000 0.349 204 N N 1.472 120.161 118.700 -0.017 0.000 2.339 204 N HA -0.346 4.393 4.740 -0.003 0.000 0.233 204 N C 0.169 175.668 175.510 -0.018 0.000 1.347 204 N CA 2.121 55.172 53.050 0.002 0.000 0.817 204 N CB -2.420 36.094 38.487 0.045 0.000 1.269 204 N HN 0.896 nan 8.380 nan 0.000 0.608 205 N N -2.050 116.613 118.700 -0.060 0.000 2.782 205 N HA -0.242 4.497 4.740 -0.003 0.000 0.251 205 N C -1.010 174.412 175.510 -0.146 0.000 1.101 205 N CA 1.443 54.425 53.050 -0.113 0.000 0.764 205 N CB -0.667 37.782 38.487 -0.064 0.000 1.122 205 N HN 0.726 nan 8.380 nan 0.000 0.561 206 R N -0.920 119.508 120.500 -0.120 0.000 2.674 206 R HA 0.481 4.819 4.340 -0.003 0.000 0.266 206 R C -0.628 175.509 176.300 -0.270 0.000 1.016 206 R CA -0.536 55.473 56.100 -0.153 0.000 1.062 206 R CB 0.643 30.831 30.300 -0.187 0.000 1.142 206 R HN 0.113 nan 8.270 nan 0.000 0.517 207 W N 1.024 122.202 121.300 -0.202 0.000 2.390 207 W HA 0.335 4.998 4.660 0.004 0.000 0.312 207 W C -0.641 175.697 176.519 -0.302 0.000 1.123 207 W CA -0.107 57.153 57.345 -0.141 0.000 1.202 207 W CB 0.689 30.087 29.460 -0.103 0.000 1.251 207 W HN 0.376 nan 8.180 nan 0.000 0.511 208 Y N 1.173 121.575 120.300 0.170 0.000 2.446 208 Y HA 0.245 4.794 4.550 -0.001 0.000 0.345 208 Y C 0.086 176.068 175.900 0.137 0.000 0.984 208 Y CA -1.359 56.810 58.100 0.116 0.000 1.058 208 Y CB 1.945 40.430 38.460 0.042 0.000 1.220 208 Y HN 0.310 nan 8.280 nan 0.000 0.455 209 Q N 3.312 123.278 119.800 0.277 0.000 2.377 209 Q HA 0.223 4.561 4.340 -0.003 0.000 0.249 209 Q C 0.006 176.174 176.000 0.282 0.000 1.005 209 Q CA -0.353 55.596 55.803 0.244 0.000 0.912 209 Q CB 0.592 29.452 28.738 0.204 0.000 1.223 209 Q HN 0.751 nan 8.270 nan 0.000 0.459 210 M N 1.856 121.641 119.600 0.309 0.000 2.466 210 M HA 0.280 4.758 4.480 -0.003 0.000 0.265 210 M C 0.769 177.319 176.300 0.417 0.000 1.122 210 M CA 0.587 56.060 55.300 0.288 0.000 1.157 210 M CB 0.021 32.744 32.600 0.206 0.000 1.352 210 M HN 0.578 nan 8.290 nan 0.000 0.464 211 G N 0.266 109.387 108.800 0.535 0.000 2.694 211 G HA2 0.739 4.697 3.960 -0.003 0.000 0.290 211 G HA3 0.739 4.697 3.960 -0.003 0.000 0.290 211 G C -1.452 173.654 174.900 0.344 0.000 1.386 211 G CA -0.580 44.773 45.100 0.423 0.000 0.872 211 G HN 0.134 nan 8.290 nan 0.000 0.475 212 I N 0.594 121.330 120.570 0.277 0.000 2.466 212 I HA 0.242 4.411 4.170 -0.003 0.000 0.289 212 I C -0.071 176.192 176.117 0.243 0.000 1.026 212 I CA -1.039 60.407 61.300 0.243 0.000 1.078 212 I CB 2.391 40.492 38.000 0.168 0.000 1.249 212 I HN 0.142 nan 8.210 nan 0.000 0.429 213 V N 5.245 125.310 119.914 0.252 0.000 2.475 213 V HA -0.042 4.076 4.120 -0.003 0.000 0.292 213 V C 0.827 176.882 176.094 -0.065 0.000 1.003 213 V CA 0.703 63.039 62.300 0.059 0.000 1.120 213 V CB 0.528 32.420 31.823 0.115 0.000 0.937 213 V HN 0.969 nan 8.190 nan 0.000 0.476 214 S N 5.466 121.025 115.700 -0.235 0.000 2.860 214 S HA 0.369 4.837 4.470 -0.003 0.000 0.181 214 S C 0.086 174.707 174.600 0.035 0.000 0.763 214 S CA -0.117 58.045 58.200 -0.063 0.000 0.829 214 S CB 0.481 63.672 63.200 -0.016 0.000 0.793 214 S HN 0.863 nan 8.310 nan 0.000 0.614 215 W N 0.374 121.592 121.300 -0.136 0.000 3.032 215 W HA 0.722 5.380 4.660 -0.003 0.000 0.341 215 W C -0.380 176.118 176.519 -0.036 0.000 1.202 215 W CA -0.659 56.633 57.345 -0.089 0.000 1.132 215 W CB 0.496 29.896 29.460 -0.100 0.000 1.465 215 W HN 0.626 nan 8.180 nan 0.000 0.576 216 G N 0.153 109.138 108.800 0.310 0.000 2.559 216 G HA2 0.491 4.450 3.960 -0.003 0.000 0.291 216 G HA3 0.491 4.450 3.960 -0.003 0.000 0.291 216 G C -1.970 173.104 174.900 0.290 0.000 1.424 216 G CA -0.830 44.384 45.100 0.190 0.000 0.786 216 G HN 0.525 nan 8.290 nan 0.000 0.485 220 c N 0.656 119.269 118.600 0.021 0.000 3.208 220 c HA 0.717 5.285 4.570 -0.003 0.000 0.250 220 c C 0.022 174.122 174.090 0.016 0.000 2.195 220 c CA -0.560 55.782 56.329 0.021 0.000 1.303 220 c CB -1.155 41.371 42.510 0.026 0.000 2.376 220 c HN 0.589 nan 8.230 nan 0.000 0.545 221 R N 0.423 120.906 120.500 -0.028 0.000 2.979 221 R HA 0.145 4.483 4.340 -0.003 0.000 0.245 221 R C -2.073 174.183 176.300 -0.073 0.000 1.104 221 R CA -0.629 55.450 56.100 -0.035 0.000 1.056 221 R CB 0.930 31.214 30.300 -0.027 0.000 1.265 221 R HN 0.184 nan 8.270 nan 0.000 0.470 222 D N 0.581 120.950 120.400 -0.052 0.000 2.488 222 D HA 0.213 4.851 4.640 -0.003 0.000 0.238 222 D C 1.372 177.608 176.300 -0.107 0.000 1.138 222 D CA 2.204 56.165 54.000 -0.064 0.000 0.873 222 D CB 0.530 41.315 40.800 -0.025 0.000 1.183 222 D HN 0.759 nan 8.370 nan 0.000 0.458 223 G N 1.104 109.800 108.800 -0.172 0.000 2.155 223 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.257 223 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.257 223 G C 0.189 174.854 174.900 -0.391 0.000 0.983 223 G CA 0.233 45.207 45.100 -0.210 0.000 0.676 223 G HN 0.385 nan 8.290 nan 0.000 0.528 224 K N -0.865 119.207 120.400 -0.547 0.000 2.328 224 K HA 0.761 5.080 4.320 -0.003 0.000 0.246 224 K C -0.784 175.351 176.600 -0.774 0.000 0.955 224 K CA -0.668 55.359 56.287 -0.433 0.000 0.817 224 K CB 1.780 34.195 32.500 -0.141 0.000 1.208 224 K HN 0.168 nan 8.250 nan 0.000 0.432 225 Y N -1.476 118.832 120.300 0.014 0.000 2.605 225 Y HA 0.504 5.052 4.550 -0.003 0.000 0.343 225 Y C 0.764 176.527 175.900 -0.227 0.000 1.036 225 Y CA -1.125 56.891 58.100 -0.139 0.000 1.065 225 Y CB 1.779 40.060 38.460 -0.297 0.000 1.288 225 Y HN 0.671 nan 8.280 nan 0.000 0.481 226 G N 0.598 109.312 108.800 -0.145 0.000 2.377 226 G HA2 0.538 4.496 3.960 -0.003 0.000 0.299 226 G HA3 0.538 4.496 3.960 -0.003 0.000 0.299 226 G C -1.653 172.779 174.900 -0.779 0.000 1.150 226 G CA -0.256 44.628 45.100 -0.360 0.000 0.847 226 G HN 0.294 nan 8.290 nan 0.000 0.501 227 F N 0.258 119.571 119.950 -1.061 0.000 2.480 227 F HA 0.571 5.096 4.527 -0.003 0.000 0.329 227 F C -0.400 174.663 175.800 -1.230 0.000 1.091 227 F CA -0.473 56.871 58.000 -1.092 0.000 0.972 227 F CB 2.052 40.138 39.000 -1.524 0.000 1.150 227 F HN 0.331 nan 8.300 nan 0.000 0.467 228 Y N -0.164 119.725 120.300 -0.685 0.000 2.524 228 Y HA 0.441 4.989 4.550 -0.004 0.000 0.344 228 Y C 0.198 175.793 175.900 -0.509 0.000 1.012 228 Y CA -1.296 56.388 58.100 -0.692 0.000 1.068 228 Y CB 1.676 39.390 38.460 -1.242 0.000 1.249 228 Y HN 0.391 nan 8.280 nan 0.000 0.468 229 T N 2.260 116.775 114.554 -0.064 0.000 2.870 229 T HA -0.021 4.328 4.350 -0.003 0.000 0.300 229 T C -0.262 174.551 174.700 0.188 0.000 0.989 229 T CA -0.178 61.968 62.100 0.078 0.000 1.139 229 T CB -0.170 68.763 68.868 0.108 0.000 0.920 229 T HN 0.459 nan 8.240 nan 0.000 0.537 230 H N 4.652 123.849 119.070 0.211 0.000 3.205 230 H HA 0.156 4.711 4.556 -0.002 0.000 0.262 230 H C 1.041 176.542 175.328 0.289 0.000 1.333 230 H CA -0.485 55.800 56.048 0.394 0.000 1.499 230 H CB -0.103 29.866 29.762 0.345 0.000 1.609 230 H HN 0.391 nan 8.280 nan 0.000 0.498 231 V N 5.879 126.037 119.914 0.406 0.000 2.282 231 V HA -0.307 3.811 4.120 -0.003 0.000 0.249 231 V C 2.218 178.537 176.094 0.375 0.000 1.057 231 V CA 1.967 64.476 62.300 0.349 0.000 1.032 231 V CB -0.910 31.098 31.823 0.309 0.000 0.645 231 V HN 0.585 nan 8.190 nan 0.000 0.447 232 F N 1.376 121.527 119.950 0.335 0.000 2.126 232 F HA -0.161 4.364 4.527 -0.003 0.000 0.299 232 F C 2.539 178.492 175.800 0.255 0.000 1.096 232 F CA 1.637 59.805 58.000 0.279 0.000 1.255 232 F CB -0.374 38.771 39.000 0.241 0.000 0.997 232 F HN 0.000 nan 8.300 nan 0.000 0.479 233 R N -0.045 120.502 120.500 0.078 0.000 2.241 233 R HA -0.073 4.265 4.340 -0.003 0.000 0.224 233 R C 1.512 177.731 176.300 -0.135 0.000 1.101 233 R CA 1.149 57.131 56.100 -0.198 0.000 0.995 233 R CB -0.393 29.757 30.300 -0.250 0.000 0.870 233 R HN 0.366 nan 8.270 nan 0.000 0.463 234 L N -0.053 121.169 121.223 -0.002 0.000 2.728 234 L HA 0.133 4.471 4.340 -0.003 0.000 0.238 234 L C 1.769 178.728 176.870 0.148 0.000 1.143 234 L CA -0.156 54.738 54.840 0.091 0.000 0.937 234 L CB 0.280 42.427 42.059 0.146 0.000 1.225 234 L HN -0.125 nan 8.230 nan 0.000 0.507 235 K N 1.968 122.364 120.400 -0.007 0.000 2.097 235 K HA -0.210 4.108 4.320 -0.003 0.000 0.206 235 K C 2.079 178.701 176.600 0.037 0.000 1.049 235 K CA 1.755 58.056 56.287 0.022 0.000 0.933 235 K CB 0.089 32.543 32.500 -0.077 0.000 0.717 235 K HN 0.252 nan 8.250 nan 0.000 0.442 236 K N -1.106 119.296 120.400 0.004 0.000 2.148 236 K HA -0.153 4.165 4.320 -0.003 0.000 0.204 236 K C 2.011 178.664 176.600 0.088 0.000 1.050 236 K CA 1.442 57.749 56.287 0.033 0.000 0.942 236 K CB -1.004 31.506 32.500 0.018 0.000 0.724 236 K HN 0.340 nan 8.250 nan 0.000 0.446 237 W N 1.235 122.532 121.300 -0.006 0.000 2.418 237 W HA 0.114 4.772 4.660 -0.004 0.000 0.292 237 W C 1.464 178.012 176.519 0.048 0.000 1.213 237 W CA 1.148 58.507 57.345 0.024 0.000 1.283 237 W CB 0.009 29.483 29.460 0.024 0.000 1.119 237 W HN 0.026 nan 8.180 nan 0.000 0.542 238 I N 0.461 121.014 120.570 -0.028 0.000 2.202 238 I HA -0.338 3.831 4.170 -0.003 0.000 0.242 238 I C 2.500 178.509 176.117 -0.180 0.000 1.091 238 I CA 1.606 62.803 61.300 -0.170 0.000 1.368 238 I CB -0.723 37.319 38.000 0.069 0.000 1.058 238 I HN 0.049 nan 8.210 nan 0.000 0.410 239 Q N 1.052 120.806 119.800 -0.077 0.000 2.084 239 Q HA -0.255 4.083 4.340 -0.003 0.000 0.202 239 Q C 2.205 178.138 176.000 -0.110 0.000 0.978 239 Q CA 1.924 57.690 55.803 -0.061 0.000 0.844 239 Q CB -0.232 28.497 28.738 -0.014 0.000 0.898 239 Q HN 0.563 nan 8.270 nan 0.000 0.426 240 K N 0.686 121.001 120.400 -0.142 0.000 2.097 240 K HA -0.106 4.212 4.320 -0.003 0.000 0.205 240 K C 2.053 178.536 176.600 -0.195 0.000 1.050 240 K CA 1.600 57.795 56.287 -0.153 0.000 0.938 240 K CB -0.449 31.991 32.500 -0.101 0.000 0.718 240 K HN 0.200 nan 8.250 nan 0.000 0.442 241 V N -0.251 119.477 119.914 -0.311 0.000 2.667 241 V HA -0.066 4.052 4.120 -0.003 0.000 0.252 241 V C 2.019 178.120 176.094 0.012 0.000 1.065 241 V CA 0.856 63.112 62.300 -0.073 0.000 1.083 241 V CB -0.405 31.273 31.823 -0.243 0.000 0.692 241 V HN 0.333 nan 8.190 nan 0.000 0.468 242 I N 2.416 122.928 120.570 -0.097 0.000 2.163 242 I HA -0.176 3.993 4.170 -0.003 0.000 0.240 242 I C 2.435 178.529 176.117 -0.039 0.000 1.081 242 I CA 2.341 63.617 61.300 -0.041 0.000 1.353 242 I CB -0.522 37.449 38.000 -0.049 0.000 1.054 242 I HN 0.528 nan 8.210 nan 0.000 0.407 243 D N -0.272 120.083 120.400 -0.075 0.000 2.317 243 D HA -0.232 4.406 4.640 -0.003 0.000 0.211 243 D C 1.958 178.169 176.300 -0.148 0.000 0.966 243 D CA 0.601 54.551 54.000 -0.084 0.000 0.876 243 D CB -0.376 40.383 40.800 -0.068 0.000 0.927 243 D HN 0.397 nan 8.370 nan 0.000 0.519 244 Q N -1.276 118.377 119.800 -0.245 0.000 2.402 244 Q HA 0.086 4.425 4.340 -0.003 0.000 0.206 244 Q C 0.242 175.812 176.000 -0.716 0.000 0.919 244 Q CA 0.458 55.967 55.803 -0.491 0.000 0.923 244 Q CB 0.131 28.472 28.738 -0.661 0.000 1.048 244 Q HN 0.298 nan 8.270 nan 0.000 0.515 245 F N -1.123 118.791 119.950 -0.061 0.000 2.729 245 F HA 0.472 4.997 4.527 -0.002 0.000 0.315 245 F C 0.716 176.493 175.800 -0.038 0.000 1.102 245 F CA 0.297 58.269 58.000 -0.047 0.000 1.204 245 F CB 1.675 40.641 39.000 -0.056 0.000 1.052 245 F HN 0.104 nan 8.300 nan 0.000 0.551 246 G N -0.294 108.549 108.800 0.073 0.000 2.368 246 G HA2 0.139 4.097 3.960 -0.003 0.000 0.269 246 G HA3 0.139 4.097 3.960 -0.003 0.000 0.269 246 G C -1.566 173.347 174.900 0.021 0.000 1.291 246 G CA -0.880 44.251 45.100 0.052 0.000 0.903 246 G HN 0.004 nan 8.290 nan 0.000 0.483 247 E N 0.000 120.213 120.200 0.022 0.000 2.725 247 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 247 E CA 0.000 56.408 56.400 0.013 0.000 0.976 247 E CB 0.000 29.708 29.700 0.013 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440