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 1unh_1_E DATA FIRST_RESID 147 DATA SEQUENCE STSELLRCLG EFLCRRCYRL KHLSPTDPVL WLRSVDRSLL LQGWQDQGFI DATA SEQUENCE TPANVVFLYM LCRDVISSEV GSDHELQAVL LTCLYLSYSY MGNEISYPLK DATA SEQUENCE PFLVESCKEA FWDRCLSVIN LMSSKMLQIN ADPHYFTQVF SDLKNESG 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 147 S HA 0.000 nan 4.470 nan 0.000 0.327 147 S C 0.000 174.620 174.600 0.034 0.000 1.055 147 S CA 0.000 58.226 58.200 0.043 0.000 1.107 147 S CB 0.000 63.217 63.200 0.028 0.000 0.593 148 T N 1.697 116.267 114.554 0.026 0.000 2.665 148 T HA -0.148 4.203 4.350 0.001 0.000 0.268 148 T C 2.419 177.126 174.700 0.010 0.000 1.035 148 T CA 2.245 64.356 62.100 0.019 0.000 1.151 148 T CB -0.360 68.516 68.868 0.014 0.000 0.862 148 T HN 1.028 nan 8.240 nan 0.000 0.438 149 S N 1.756 117.460 115.700 0.008 0.000 2.359 149 S HA -0.238 4.233 4.470 0.001 0.000 0.223 149 S C 2.185 176.777 174.600 -0.014 0.000 1.039 149 S CA 2.171 60.372 58.200 0.000 0.000 1.042 149 S CB -0.391 62.810 63.200 0.002 0.000 0.915 149 S HN 0.804 nan 8.310 nan 0.000 0.439 150 E N 0.786 120.975 120.200 -0.019 0.000 2.204 150 E HA -0.050 4.301 4.350 0.001 0.000 0.194 150 E C 2.048 178.606 176.600 -0.070 0.000 0.989 150 E CA 1.219 57.594 56.400 -0.041 0.000 0.824 150 E CB -0.529 29.146 29.700 -0.042 0.000 0.756 150 E HN 0.574 nan 8.360 nan 0.000 0.477 151 L N 0.257 121.442 121.223 -0.063 0.000 2.131 151 L HA -0.016 4.325 4.340 0.001 0.000 0.206 151 L C 2.484 179.310 176.870 -0.073 0.000 1.087 151 L CA 0.577 55.355 54.840 -0.102 0.000 0.767 151 L CB -0.293 41.721 42.059 -0.075 0.000 0.917 151 L HN 0.186 nan 8.230 nan 0.000 0.441 152 L N -0.723 120.483 121.223 -0.027 0.000 2.093 152 L HA -0.161 4.180 4.340 0.001 0.000 0.208 152 L C 2.935 179.795 176.870 -0.016 0.000 1.085 152 L CA 0.950 55.789 54.840 -0.002 0.000 0.755 152 L CB -0.397 41.671 42.059 0.015 0.000 0.904 152 L HN 0.209 nan 8.230 nan 0.000 0.435 153 R N -0.636 119.844 120.500 -0.033 0.000 2.073 153 R HA -0.153 4.188 4.340 0.001 0.000 0.234 153 R C 2.350 178.624 176.300 -0.043 0.000 1.134 153 R CA 1.742 57.819 56.100 -0.039 0.000 0.952 153 R CB -0.903 29.371 30.300 -0.043 0.000 0.850 153 R HN 0.431 nan 8.270 nan 0.000 0.433 154 C N 0.861 120.117 119.300 -0.073 0.000 2.413 154 C HA -0.108 4.353 4.460 0.001 0.000 0.277 154 C C 2.796 177.764 174.990 -0.035 0.000 1.265 154 C CA 0.469 59.430 59.018 -0.096 0.000 1.752 154 C CB -1.116 26.504 27.740 -0.201 0.000 1.998 154 C HN 0.467 nan 8.230 nan 0.000 0.489 155 L N 0.829 122.043 121.223 -0.014 0.000 2.027 155 L HA -0.048 4.293 4.340 0.001 0.000 0.206 155 L C 2.648 179.623 176.870 0.175 0.000 1.074 155 L CA 2.014 56.927 54.840 0.122 0.000 0.745 155 L CB -1.083 41.045 42.059 0.116 0.000 0.898 155 L HN 0.470 nan 8.230 nan 0.000 0.433 156 G N -0.840 107.997 108.800 0.062 0.000 2.440 156 G HA2 -0.330 3.630 3.960 0.001 0.000 0.218 156 G HA3 -0.330 3.630 3.960 0.001 0.000 0.218 156 G C 1.375 176.275 174.900 0.000 0.000 1.154 156 G CA 0.887 45.990 45.100 0.005 0.000 0.767 156 G HN 0.388 nan 8.290 nan 0.000 0.552 157 E N -0.476 119.733 120.200 0.014 0.000 2.106 157 E HA -0.067 4.284 4.350 0.001 0.000 0.192 157 E C 1.957 178.576 176.600 0.032 0.000 0.984 157 E CA 0.643 57.045 56.400 0.004 0.000 0.806 157 E CB -0.306 29.392 29.700 -0.002 0.000 0.750 157 E HN 0.398 nan 8.360 nan 0.000 0.458 158 F N 0.666 120.619 119.950 0.004 0.000 2.126 158 F HA -0.187 4.341 4.527 0.001 0.000 0.299 158 F C 1.549 177.385 175.800 0.061 0.000 1.096 158 F CA 1.394 59.429 58.000 0.058 0.000 1.255 158 F CB -0.197 38.898 39.000 0.158 0.000 0.997 158 F HN 0.007 nan 8.300 nan 0.000 0.479 159 L N -0.901 120.155 121.223 -0.278 0.000 2.109 159 L HA -0.204 4.137 4.340 0.001 0.000 0.207 159 L C 2.577 179.281 176.870 -0.277 0.000 1.086 159 L CA 0.980 55.604 54.840 -0.359 0.000 0.760 159 L CB -0.829 41.210 42.059 -0.033 0.000 0.910 159 L HN 0.253 nan 8.230 nan 0.000 0.437 160 C N -0.711 118.485 119.300 -0.175 0.000 2.435 160 C HA -0.131 4.329 4.460 0.001 0.000 0.279 160 C C 2.937 177.853 174.990 -0.125 0.000 1.321 160 C CA 0.624 59.564 59.018 -0.131 0.000 1.752 160 C CB -0.925 26.758 27.740 -0.094 0.000 1.959 160 C HN 0.437 nan 8.230 nan 0.000 0.500 161 R N 0.551 120.955 120.500 -0.161 0.000 2.090 161 R HA -0.072 4.268 4.340 0.001 0.000 0.228 161 R C 2.430 178.645 176.300 -0.142 0.000 1.110 161 R CA 1.129 57.157 56.100 -0.120 0.000 0.973 161 R CB -0.154 30.094 30.300 -0.087 0.000 0.869 161 R HN 0.326 nan 8.270 nan 0.000 0.440 162 R N 0.123 120.426 120.500 -0.329 0.000 2.062 162 R HA 0.014 4.355 4.340 0.001 0.000 0.226 162 R C 0.292 176.553 176.300 -0.063 0.000 1.125 162 R CA 1.352 57.283 56.100 -0.281 0.000 0.966 162 R CB -0.438 29.449 30.300 -0.688 0.000 0.861 162 R HN 0.182 nan 8.270 nan 0.000 0.433 163 C N 2.558 121.789 119.300 -0.116 0.000 2.700 163 C HA 0.219 4.680 4.460 0.001 0.000 0.529 163 C C 1.034 175.974 174.990 -0.085 0.000 1.093 163 C CA -1.023 57.945 59.018 -0.084 0.000 1.320 163 C CB -2.272 25.410 27.740 -0.096 0.000 1.478 163 C HN 0.619 nan 8.230 nan 0.000 0.598 164 Y N 0.369 120.611 120.300 -0.098 0.000 2.569 164 Y HA -0.083 4.468 4.550 0.001 0.000 0.293 164 Y C 2.131 177.989 175.900 -0.070 0.000 1.144 164 Y CA 0.839 58.890 58.100 -0.083 0.000 1.321 164 Y CB -0.592 37.830 38.460 -0.063 0.000 0.982 164 Y HN 0.366 nan 8.280 nan 0.000 0.558 165 R N 0.981 121.134 120.500 -0.577 0.000 2.236 165 R HA 0.148 4.489 4.340 0.001 0.000 0.208 165 R C 0.164 176.327 176.300 -0.228 0.000 1.036 165 R CA 0.477 56.323 56.100 -0.423 0.000 1.001 165 R CB -0.119 29.924 30.300 -0.428 0.000 0.896 165 R HN 0.374 nan 8.270 nan 0.000 0.464 166 L N 1.743 122.819 121.223 -0.245 0.000 2.556 166 L HA 0.228 4.569 4.340 0.001 0.000 0.245 166 L C 0.965 177.572 176.870 -0.439 0.000 1.174 166 L CA -0.176 54.428 54.840 -0.395 0.000 1.117 166 L CB 0.643 42.494 42.059 -0.346 0.000 1.409 166 L HN -0.060 nan 8.230 nan 0.000 0.411 167 K N 0.037 120.270 120.400 -0.279 0.000 2.365 167 K HA -0.108 4.212 4.320 0.001 0.000 0.199 167 K C 1.532 178.062 176.600 -0.116 0.000 1.045 167 K CA 0.826 57.027 56.287 -0.143 0.000 0.962 167 K CB 0.087 32.562 32.500 -0.042 0.000 0.759 167 K HN 0.675 nan 8.250 nan 0.000 0.469 168 H N -0.870 118.203 119.070 0.005 0.000 2.551 168 H HA 0.103 4.660 4.556 0.001 0.000 0.266 168 H C 0.285 175.618 175.328 0.009 0.000 0.977 168 H CA -0.319 55.735 56.048 0.010 0.000 1.163 168 H CB -0.272 29.501 29.762 0.018 0.000 1.381 168 H HN -0.078 nan 8.280 nan 0.000 0.581 169 L N 1.342 122.435 121.223 -0.218 0.000 2.305 169 L HA 0.280 4.620 4.340 0.001 0.000 0.281 169 L C 0.269 177.109 176.870 -0.051 0.000 1.085 169 L CA -0.256 54.543 54.840 -0.068 0.000 0.813 169 L CB 1.301 43.266 42.059 -0.156 0.000 1.157 169 L HN 0.269 nan 8.230 nan 0.000 0.436 170 S N 5.295 120.975 115.700 -0.034 0.000 2.585 170 S HA 0.488 4.959 4.470 0.001 0.000 0.277 170 S C -1.695 172.840 174.600 -0.108 0.000 1.241 170 S CA -1.385 56.779 58.200 -0.060 0.000 1.041 170 S CB 1.087 64.258 63.200 -0.048 0.000 0.987 170 S HN 0.587 nan 8.310 nan 0.000 0.512 171 P HA -0.004 nan 4.420 nan 0.000 0.225 171 P C 0.985 178.209 177.300 -0.127 0.000 1.148 171 P CA 1.019 64.059 63.100 -0.099 0.000 0.779 171 P CB -0.230 31.431 31.700 -0.064 0.000 0.780 172 T N -0.990 113.488 114.554 -0.126 0.000 2.985 172 T HA -0.060 4.290 4.350 0.001 0.000 0.266 172 T C 1.300 175.857 174.700 -0.238 0.000 1.076 172 T CA 0.942 62.960 62.100 -0.137 0.000 1.135 172 T CB -0.540 68.275 68.868 -0.088 0.000 0.890 172 T HN 0.147 nan 8.240 nan 0.000 0.480 173 D N 1.658 121.858 120.400 -0.333 0.000 2.084 173 D HA -0.060 4.581 4.640 0.001 0.000 0.194 173 D C -0.669 174.929 176.300 -1.170 0.000 0.990 173 D CA 1.301 54.929 54.000 -0.621 0.000 0.826 173 D CB -1.386 39.093 40.800 -0.536 0.000 0.971 173 D HN 0.319 nan 8.370 nan 0.000 0.453 174 P HA -0.050 nan 4.420 nan 0.000 0.219 174 P C 1.842 178.956 177.300 -0.310 0.000 1.150 174 P CA 0.489 63.108 63.100 -0.801 0.000 0.814 174 P CB 0.120 31.626 31.700 -0.323 0.000 0.787 175 V N -0.305 119.468 119.914 -0.235 0.000 2.295 175 V HA -0.232 3.889 4.120 0.001 0.000 0.246 175 V C 2.394 178.457 176.094 -0.051 0.000 1.049 175 V CA 1.577 63.827 62.300 -0.084 0.000 1.024 175 V CB -1.250 30.530 31.823 -0.072 0.000 0.648 175 V HN 0.044 nan 8.190 nan 0.000 0.447 176 L N -0.578 120.567 121.223 -0.130 0.000 2.013 176 L HA -0.180 4.160 4.340 0.001 0.000 0.212 176 L C 2.270 179.214 176.870 0.123 0.000 1.073 176 L CA 2.162 56.983 54.840 -0.033 0.000 0.753 176 L CB -0.799 41.220 42.059 -0.067 0.000 0.890 176 L HN 0.421 nan 8.230 nan 0.000 0.432 177 W N -0.596 120.735 121.300 0.052 0.000 2.363 177 W HA -0.137 4.525 4.660 0.002 0.000 0.296 177 W C 2.426 178.978 176.519 0.054 0.000 1.212 177 W CA 0.735 58.108 57.345 0.047 0.000 1.260 177 W CB -1.333 28.159 29.460 0.054 0.000 1.131 177 W HN 0.198 nan 8.180 nan 0.000 0.530 178 L N 0.120 121.516 121.223 0.288 0.000 1.988 178 L HA -0.164 4.177 4.340 0.001 0.000 0.207 178 L C 2.766 179.747 176.870 0.186 0.000 1.071 178 L CA 1.199 56.180 54.840 0.235 0.000 0.744 178 L CB -0.981 41.213 42.059 0.224 0.000 0.893 178 L HN -0.204 nan 8.230 nan 0.000 0.433 179 R N 0.030 120.617 120.500 0.145 0.000 2.170 179 R HA -0.123 4.218 4.340 0.001 0.000 0.242 179 R C 2.380 178.747 176.300 0.111 0.000 1.145 179 R CA 1.312 57.484 56.100 0.121 0.000 0.984 179 R CB -0.995 29.356 30.300 0.086 0.000 0.869 179 R HN 0.356 nan 8.270 nan 0.000 0.455 180 S N 0.541 116.308 115.700 0.111 0.000 2.345 180 S HA -0.109 4.362 4.470 0.001 0.000 0.220 180 S C 2.158 176.779 174.600 0.036 0.000 1.031 180 S CA 1.371 59.619 58.200 0.080 0.000 0.996 180 S CB -0.437 62.822 63.200 0.098 0.000 0.882 180 S HN 0.362 nan 8.310 nan 0.000 0.445 181 V N 1.562 121.471 119.914 -0.008 0.000 2.332 181 V HA -0.209 3.912 4.120 0.001 0.000 0.248 181 V C 1.881 177.951 176.094 -0.040 0.000 1.055 181 V CA 2.547 64.757 62.300 -0.150 0.000 1.038 181 V CB -0.917 30.640 31.823 -0.442 0.000 0.651 181 V HN 0.283 nan 8.190 nan 0.000 0.450 182 D N 0.242 120.705 120.400 0.105 0.000 2.117 182 D HA -0.201 4.440 4.640 0.001 0.000 0.197 182 D C 2.356 178.753 176.300 0.161 0.000 0.987 182 D CA 1.847 55.977 54.000 0.217 0.000 0.829 182 D CB -0.311 40.651 40.800 0.270 0.000 0.961 182 D HN 0.607 nan 8.370 nan 0.000 0.460 183 R N 0.078 120.646 120.500 0.112 0.000 2.066 183 R HA -0.106 4.235 4.340 0.001 0.000 0.232 183 R C 2.184 178.533 176.300 0.082 0.000 1.131 183 R CA 1.882 58.037 56.100 0.092 0.000 0.955 183 R CB -0.372 29.970 30.300 0.070 0.000 0.851 183 R HN 0.229 nan 8.270 nan 0.000 0.432 184 S N 0.466 116.204 115.700 0.065 0.000 2.428 184 S HA -0.059 4.412 4.470 0.001 0.000 0.230 184 S C 1.814 176.480 174.600 0.110 0.000 1.014 184 S CA 0.412 58.646 58.200 0.056 0.000 0.957 184 S CB -0.154 63.065 63.200 0.030 0.000 0.784 184 S HN 0.260 nan 8.310 nan 0.000 0.499 185 L N 1.130 122.452 121.223 0.164 0.000 2.642 185 L HA 0.277 4.618 4.340 0.001 0.000 0.236 185 L C 1.043 178.075 176.870 0.269 0.000 1.169 185 L CA 0.894 55.910 54.840 0.294 0.000 0.851 185 L CB -1.257 40.973 42.059 0.284 0.000 0.968 185 L HN 0.458 nan 8.230 nan 0.000 0.453 186 L N -0.882 120.437 121.223 0.161 0.000 2.978 186 L HA 0.146 4.487 4.340 0.001 0.000 0.239 186 L C 0.719 177.618 176.870 0.049 0.000 1.293 186 L CA 0.044 54.954 54.840 0.115 0.000 1.085 186 L CB 0.162 42.282 42.059 0.103 0.000 1.432 186 L HN 0.094 nan 8.230 nan 0.000 0.512 187 L N 0.206 121.442 121.223 0.022 0.000 3.141 187 L HA 0.183 4.524 4.340 0.001 0.000 0.263 187 L C 1.356 178.176 176.870 -0.084 0.000 1.312 187 L CA 0.061 54.832 54.840 -0.115 0.000 1.012 187 L CB 0.459 42.351 42.059 -0.277 0.000 1.408 187 L HN 0.341 nan 8.230 nan 0.000 0.559 188 Q N 0.035 119.863 119.800 0.047 0.000 2.571 188 Q HA -0.107 4.233 4.340 0.001 0.000 0.203 188 Q C 1.545 177.591 176.000 0.076 0.000 0.923 188 Q CA 0.620 56.490 55.803 0.111 0.000 1.043 188 Q CB 0.032 28.831 28.738 0.100 0.000 1.039 188 Q HN 0.664 nan 8.270 nan 0.000 0.573 189 G N -0.682 108.132 108.800 0.024 0.000 2.776 189 G HA2 -0.146 3.815 3.960 0.001 0.000 0.209 189 G HA3 -0.146 3.815 3.960 0.001 0.000 0.209 189 G C 0.166 175.244 174.900 0.297 0.000 1.145 189 G CA 0.019 45.156 45.100 0.061 0.000 0.791 189 G HN 0.410 nan 8.290 nan 0.000 0.530 190 W N -0.634 120.701 121.300 0.057 0.000 3.797 190 W HA 0.310 4.971 4.660 0.001 0.000 0.217 190 W C 1.178 177.754 176.519 0.095 0.000 0.934 190 W CA -0.150 57.240 57.345 0.075 0.000 2.464 190 W CB -0.310 29.210 29.460 0.101 0.000 1.165 190 W HN 0.217 nan 8.180 nan 0.000 0.677 191 Q N 0.794 120.804 119.800 0.350 0.000 2.353 191 Q HA 0.278 4.619 4.340 0.001 0.000 0.268 191 Q C -0.254 175.875 176.000 0.214 0.000 1.045 191 Q CA -0.338 55.643 55.803 0.296 0.000 0.811 191 Q CB 2.481 31.490 28.738 0.452 0.000 1.305 191 Q HN 0.040 nan 8.270 nan 0.000 0.447 192 D N 1.395 121.893 120.400 0.163 0.000 2.328 192 D HA 0.058 4.699 4.640 0.001 0.000 0.221 192 D C -0.536 175.834 176.300 0.117 0.000 1.072 192 D CA 0.553 54.624 54.000 0.120 0.000 0.850 192 D CB 0.762 41.614 40.800 0.087 0.000 0.922 192 D HN 0.609 nan 8.370 nan 0.000 0.516 193 Q N -1.208 118.683 119.800 0.150 0.000 2.575 193 Q HA 0.470 4.810 4.340 0.001 0.000 0.290 193 Q C -0.903 175.204 176.000 0.178 0.000 0.963 193 Q CA -0.826 55.059 55.803 0.136 0.000 0.783 193 Q CB 1.979 30.783 28.738 0.110 0.000 1.467 193 Q HN 0.085 nan 8.270 nan 0.000 0.402 194 G N 0.633 109.519 108.800 0.143 0.000 2.390 194 G HA2 0.245 4.206 3.960 0.001 0.000 0.270 194 G HA3 0.245 4.206 3.960 0.001 0.000 0.270 194 G C -0.291 174.698 174.900 0.148 0.000 1.211 194 G CA -0.211 44.987 45.100 0.163 0.000 0.842 194 G HN 0.641 nan 8.290 nan 0.000 0.519 195 F N 2.757 122.709 119.950 0.003 0.000 2.416 195 F HA 0.301 4.829 4.527 0.002 0.000 0.296 195 F C 1.347 177.064 175.800 -0.138 0.000 1.099 195 F CA -0.138 57.761 58.000 -0.169 0.000 1.427 195 F CB 0.218 38.862 39.000 -0.594 0.000 1.079 195 F HN 0.241 nan 8.300 nan 0.000 0.536 196 I N 3.106 123.649 120.570 -0.046 0.000 2.471 196 I HA 0.084 4.254 4.170 0.001 0.000 0.294 196 I C 0.341 176.379 176.117 -0.132 0.000 1.123 196 I CA 0.006 61.245 61.300 -0.102 0.000 1.336 196 I CB -0.382 37.670 38.000 0.085 0.000 1.430 196 I HN 0.179 nan 8.210 nan 0.000 0.533 197 T N 2.732 117.148 114.554 -0.230 0.000 2.910 197 T HA 0.462 4.813 4.350 0.001 0.000 0.287 197 T C -2.098 172.562 174.700 -0.066 0.000 1.050 197 T CA -1.974 60.047 62.100 -0.132 0.000 1.011 197 T CB 1.900 70.669 68.868 -0.165 0.000 1.195 197 T HN 0.067 nan 8.240 nan 0.000 0.540 198 P HA -0.039 nan 4.420 nan 0.000 0.215 198 P C 1.675 179.055 177.300 0.133 0.000 1.157 198 P CA 1.839 64.987 63.100 0.081 0.000 0.868 198 P CB -0.337 31.427 31.700 0.105 0.000 0.788 199 A N -0.506 122.391 122.820 0.128 0.000 1.902 199 A HA -0.236 4.085 4.320 0.001 0.000 0.217 199 A C 2.017 179.709 177.584 0.180 0.000 1.181 199 A CA 2.087 54.278 52.037 0.257 0.000 0.623 199 A CB -1.737 17.330 19.000 0.113 0.000 0.818 199 A HN 0.233 nan 8.150 nan 0.000 0.443 200 N N -0.144 118.521 118.700 -0.059 0.000 2.244 200 N HA -0.089 4.652 4.740 0.001 0.000 0.183 200 N C 1.472 177.024 175.510 0.070 0.000 1.016 200 N CA 1.140 54.095 53.050 -0.157 0.000 0.866 200 N CB -0.202 37.778 38.487 -0.846 0.000 0.980 200 N HN 0.280 nan 8.380 nan 0.000 0.430 201 V N 0.751 120.702 119.914 0.062 0.000 2.407 201 V HA -0.178 3.942 4.120 0.001 0.000 0.248 201 V C 2.250 178.445 176.094 0.168 0.000 1.055 201 V CA 1.255 63.626 62.300 0.119 0.000 1.049 201 V CB -0.466 31.394 31.823 0.063 0.000 0.662 201 V HN 0.148 nan 8.190 nan 0.000 0.455 202 V N -0.593 119.425 119.914 0.174 0.000 2.295 202 V HA -0.274 3.847 4.120 0.001 0.000 0.246 202 V C 2.154 178.394 176.094 0.243 0.000 1.049 202 V CA 2.470 64.865 62.300 0.159 0.000 1.024 202 V CB -0.728 31.157 31.823 0.103 0.000 0.648 202 V HN 0.550 nan 8.190 nan 0.000 0.447 203 F N 0.281 120.323 119.950 0.154 0.000 2.120 203 F HA -0.265 4.263 4.527 0.001 0.000 0.300 203 F C 2.153 178.028 175.800 0.125 0.000 1.095 203 F CA 2.083 60.172 58.000 0.149 0.000 1.249 203 F CB -0.157 38.950 39.000 0.178 0.000 0.995 203 F HN 0.151 nan 8.300 nan 0.000 0.480 204 L N -0.171 121.318 121.223 0.443 0.000 2.046 204 L HA -0.221 4.120 4.340 0.001 0.000 0.208 204 L C 2.205 179.175 176.870 0.167 0.000 1.077 204 L CA 2.035 57.075 54.840 0.333 0.000 0.747 204 L CB -1.481 40.782 42.059 0.341 0.000 0.896 204 L HN 0.388 nan 8.230 nan 0.000 0.432 205 Y N -0.429 119.873 120.300 0.003 0.000 2.181 205 Y HA -0.285 4.266 4.550 0.002 0.000 0.288 205 Y C 2.586 178.355 175.900 -0.217 0.000 1.146 205 Y CA 2.344 60.361 58.100 -0.139 0.000 1.164 205 Y CB -0.365 37.980 38.460 -0.192 0.000 0.982 205 Y HN 0.296 nan 8.280 nan 0.000 0.515 206 M N -0.265 119.174 119.600 -0.270 0.000 2.106 206 M HA -0.251 4.230 4.480 0.001 0.000 0.259 206 M C 1.962 178.040 176.300 -0.369 0.000 1.068 206 M CA 1.926 56.978 55.300 -0.413 0.000 1.100 206 M CB -0.482 31.929 32.600 -0.315 0.000 1.351 206 M HN 0.506 nan 8.290 nan 0.000 0.404 207 L N -0.552 120.506 121.223 -0.275 0.000 2.017 207 L HA -0.292 4.049 4.340 0.001 0.000 0.208 207 L C 2.624 179.413 176.870 -0.134 0.000 1.073 207 L CA 1.457 56.189 54.840 -0.181 0.000 0.745 207 L CB -0.965 41.048 42.059 -0.076 0.000 0.894 207 L HN 0.460 nan 8.230 nan 0.000 0.432 208 C N -0.006 119.227 119.300 -0.112 0.000 2.413 208 C HA -0.163 4.298 4.460 0.001 0.000 0.276 208 C C 3.000 177.969 174.990 -0.035 0.000 1.248 208 C CA 1.076 60.091 59.018 -0.005 0.000 1.742 208 C CB -1.102 26.705 27.740 0.111 0.000 2.017 208 C HN 0.546 nan 8.230 nan 0.000 0.481 209 R N 0.817 121.092 120.500 -0.375 0.000 2.148 209 R HA -0.119 4.222 4.340 0.001 0.000 0.227 209 R C 0.849 177.087 176.300 -0.104 0.000 1.103 209 R CA 2.150 58.032 56.100 -0.364 0.000 0.983 209 R CB -0.562 29.218 30.300 -0.867 0.000 0.874 209 R HN 0.401 nan 8.270 nan 0.000 0.451 210 D N -0.078 120.246 120.400 -0.127 0.000 2.366 210 D HA 0.071 4.711 4.640 0.001 0.000 0.205 210 D C 1.635 177.920 176.300 -0.025 0.000 1.022 210 D CA 0.365 54.326 54.000 -0.066 0.000 0.868 210 D CB 0.784 41.532 40.800 -0.087 0.000 0.953 210 D HN 0.088 nan 8.370 nan 0.000 0.514 211 V N 0.698 120.604 119.914 -0.013 0.000 3.048 211 V HA 0.085 4.205 4.120 0.001 0.000 0.241 211 V C 0.889 177.004 176.094 0.034 0.000 1.129 211 V CA 0.147 62.449 62.300 0.003 0.000 1.128 211 V CB 0.810 32.628 31.823 -0.009 0.000 0.849 211 V HN 0.065 nan 8.190 nan 0.000 0.475 212 I N 1.790 122.406 120.570 0.076 0.000 2.517 212 I HA 0.112 4.283 4.170 0.001 0.000 0.285 212 I C 0.709 176.866 176.117 0.066 0.000 1.106 212 I CA 0.936 62.286 61.300 0.083 0.000 1.402 212 I CB 0.661 38.742 38.000 0.134 0.000 1.399 212 I HN 0.169 nan 8.210 nan 0.000 0.535 213 S N 4.226 119.950 115.700 0.040 0.000 2.565 213 S HA 0.076 4.547 4.470 0.001 0.000 0.276 213 S C 1.452 176.076 174.600 0.040 0.000 1.326 213 S CA -0.156 58.067 58.200 0.039 0.000 1.045 213 S CB 0.817 64.032 63.200 0.025 0.000 0.918 213 S HN 0.741 nan 8.310 nan 0.000 0.505 214 S N 2.936 118.681 115.700 0.074 0.000 2.469 214 S HA -0.022 4.449 4.470 0.001 0.000 0.238 214 S C 0.775 175.420 174.600 0.075 0.000 0.998 214 S CA 0.709 58.993 58.200 0.141 0.000 0.957 214 S CB -0.258 63.084 63.200 0.237 0.000 0.764 214 S HN 0.793 nan 8.310 nan 0.000 0.514 215 E N 1.104 121.317 120.200 0.022 0.000 2.465 215 E HA 0.277 4.628 4.350 0.001 0.000 0.195 215 E C -0.180 176.381 176.600 -0.066 0.000 1.028 215 E CA -0.189 56.187 56.400 -0.040 0.000 0.899 215 E CB 0.420 30.125 29.700 0.008 0.000 1.032 215 E HN 0.341 nan 8.360 nan 0.000 0.468 216 V N 1.486 121.366 119.914 -0.056 0.000 2.584 216 V HA -0.056 4.065 4.120 0.001 0.000 0.303 216 V C 1.632 177.690 176.094 -0.060 0.000 1.035 216 V CA 1.300 63.576 62.300 -0.040 0.000 1.172 216 V CB 1.061 32.872 31.823 -0.020 0.000 0.896 216 V HN 0.338 nan 8.190 nan 0.000 0.486 217 G N 3.647 112.431 108.800 -0.027 0.000 2.595 217 G HA2 0.210 4.171 3.960 0.001 0.000 0.213 217 G HA3 0.210 4.171 3.960 0.001 0.000 0.213 217 G C 0.484 175.399 174.900 0.024 0.000 1.141 217 G CA 0.744 45.833 45.100 -0.019 0.000 0.806 217 G HN 0.851 nan 8.290 nan 0.000 0.530 218 S N -0.510 115.224 115.700 0.057 0.000 2.638 218 S HA 0.386 4.857 4.470 0.001 0.000 0.274 218 S C 0.227 174.913 174.600 0.143 0.000 1.157 218 S CA 0.164 58.432 58.200 0.114 0.000 0.826 218 S CB 1.782 65.040 63.200 0.096 0.000 1.139 218 S HN 0.055 nan 8.310 nan 0.000 0.474 219 D N -0.188 120.336 120.400 0.206 0.000 2.277 219 D HA -0.164 4.477 4.640 0.001 0.000 0.208 219 D C 1.242 177.573 176.300 0.050 0.000 0.962 219 D CA 1.113 55.254 54.000 0.235 0.000 0.865 219 D CB -0.744 40.302 40.800 0.410 0.000 0.939 219 D HN 0.781 nan 8.370 nan 0.000 0.510 220 H N 0.730 119.771 119.070 -0.050 0.000 2.357 220 H HA -0.058 4.498 4.556 0.001 0.000 0.301 220 H C 1.786 177.054 175.328 -0.099 0.000 1.082 220 H CA 1.572 57.545 56.048 -0.125 0.000 1.342 220 H CB 0.309 30.019 29.762 -0.087 0.000 1.389 220 H HN 0.297 nan 8.280 nan 0.000 0.511 221 E N 0.240 120.384 120.200 -0.092 0.000 2.107 221 E HA -0.129 4.222 4.350 0.001 0.000 0.191 221 E C 2.408 178.960 176.600 -0.080 0.000 0.982 221 E CA 0.619 56.954 56.400 -0.109 0.000 0.809 221 E CB 0.061 29.756 29.700 -0.009 0.000 0.756 221 E HN 0.359 nan 8.360 nan 0.000 0.459 222 L N 1.449 122.667 121.223 -0.007 0.000 2.046 222 L HA -0.199 4.142 4.340 0.001 0.000 0.208 222 L C 2.423 179.325 176.870 0.053 0.000 1.077 222 L CA 1.956 56.836 54.840 0.067 0.000 0.747 222 L CB -0.660 41.505 42.059 0.176 0.000 0.896 222 L HN 0.164 nan 8.230 nan 0.000 0.432 223 Q N -0.620 119.109 119.800 -0.119 0.000 2.084 223 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 223 Q C 2.138 178.034 176.000 -0.174 0.000 0.978 223 Q CA 1.763 57.390 55.803 -0.292 0.000 0.844 223 Q CB -0.212 27.957 28.738 -0.948 0.000 0.898 223 Q HN 0.670 nan 8.270 nan 0.000 0.426 224 A N 0.328 122.999 122.820 -0.248 0.000 1.883 224 A HA -0.172 4.149 4.320 0.001 0.000 0.217 224 A C 2.174 179.726 177.584 -0.055 0.000 1.186 224 A CA 1.712 53.648 52.037 -0.169 0.000 0.624 224 A CB -1.099 17.739 19.000 -0.270 0.000 0.822 224 A HN 0.381 nan 8.150 nan 0.000 0.444 225 V N -0.480 119.408 119.914 -0.043 0.000 2.323 225 V HA -0.152 3.969 4.120 0.001 0.000 0.244 225 V C 2.330 178.455 176.094 0.051 0.000 1.041 225 V CA 2.181 64.474 62.300 -0.010 0.000 1.025 225 V CB -0.376 31.446 31.823 -0.001 0.000 0.656 225 V HN 0.532 nan 8.190 nan 0.000 0.451 226 L N -0.238 121.048 121.223 0.106 0.000 2.043 226 L HA -0.144 4.197 4.340 0.001 0.000 0.212 226 L C 2.133 179.128 176.870 0.208 0.000 1.075 226 L CA 2.241 57.191 54.840 0.184 0.000 0.752 226 L CB -0.690 41.530 42.059 0.269 0.000 0.891 226 L HN 0.337 nan 8.230 nan 0.000 0.432 227 L N -1.214 120.121 121.223 0.188 0.000 2.240 227 L HA -0.058 4.283 4.340 0.001 0.000 0.211 227 L C 2.340 179.397 176.870 0.312 0.000 1.106 227 L CA 1.647 56.655 54.840 0.279 0.000 0.793 227 L CB -0.913 41.269 42.059 0.206 0.000 0.927 227 L HN 0.272 nan 8.230 nan 0.000 0.446 228 T N -1.849 112.789 114.554 0.140 0.000 2.708 228 T HA -0.215 4.135 4.350 0.001 0.000 0.266 228 T C 2.045 176.779 174.700 0.057 0.000 1.037 228 T CA 1.745 63.815 62.100 -0.050 0.000 1.146 228 T CB -0.547 68.163 68.868 -0.263 0.000 0.865 228 T HN 0.377 nan 8.240 nan 0.000 0.435 229 C N 0.952 120.312 119.300 0.099 0.000 2.425 229 C HA 0.028 4.489 4.460 0.001 0.000 0.277 229 C C 2.633 177.758 174.990 0.224 0.000 1.280 229 C CA 0.183 59.282 59.018 0.136 0.000 1.744 229 C CB -1.354 26.466 27.740 0.133 0.000 1.989 229 C HN 0.473 nan 8.230 nan 0.000 0.491 230 L N 0.058 121.459 121.223 0.296 0.000 2.017 230 L HA -0.136 4.205 4.340 0.001 0.000 0.208 230 L C 2.330 179.390 176.870 0.316 0.000 1.073 230 L CA 1.939 57.021 54.840 0.403 0.000 0.745 230 L CB -1.186 41.185 42.059 0.520 0.000 0.894 230 L HN 0.474 nan 8.230 nan 0.000 0.432 231 Y N -0.170 120.090 120.300 -0.066 0.000 2.114 231 Y HA -0.291 4.260 4.550 0.002 0.000 0.282 231 Y C 2.265 178.020 175.900 -0.243 0.000 1.165 231 Y CA 2.166 59.876 58.100 -0.650 0.000 1.148 231 Y CB -0.396 37.667 38.460 -0.660 0.000 0.972 231 Y HN 0.182 nan 8.280 nan 0.000 0.504 232 L N -0.887 120.311 121.223 -0.042 0.000 2.042 232 L HA -0.293 4.048 4.340 0.001 0.000 0.210 232 L C 2.489 179.409 176.870 0.083 0.000 1.076 232 L CA 1.668 56.510 54.840 0.002 0.000 0.749 232 L CB -0.896 41.224 42.059 0.102 0.000 0.893 232 L HN 0.203 nan 8.230 nan 0.000 0.432 233 S N -1.048 114.755 115.700 0.171 0.000 2.359 233 S HA -0.214 4.256 4.470 0.001 0.000 0.224 233 S C 1.878 176.391 174.600 -0.145 0.000 1.035 233 S CA 1.409 59.719 58.200 0.182 0.000 1.018 233 S CB -0.432 63.007 63.200 0.398 0.000 0.876 233 S HN 0.310 nan 8.310 nan 0.000 0.448 234 Y N 2.149 122.061 120.300 -0.646 0.000 2.163 234 Y HA -0.111 4.440 4.550 0.002 0.000 0.288 234 Y C 2.974 178.616 175.900 -0.430 0.000 1.136 234 Y CA 1.160 58.633 58.100 -1.046 0.000 1.147 234 Y CB -0.790 36.905 38.460 -1.276 0.000 0.987 234 Y HN 0.166 nan 8.280 nan 0.000 0.509 235 S N -1.057 114.514 115.700 -0.215 0.000 2.370 235 S HA -0.271 4.199 4.470 0.001 0.000 0.226 235 S C 1.791 176.415 174.600 0.040 0.000 1.033 235 S CA 1.796 59.932 58.200 -0.106 0.000 1.011 235 S CB -0.651 62.401 63.200 -0.246 0.000 0.852 235 S HN 0.565 nan 8.310 nan 0.000 0.457 236 Y N 0.161 120.413 120.300 -0.080 0.000 2.301 236 Y HA 0.168 4.719 4.550 0.001 0.000 0.295 236 Y C 1.973 177.815 175.900 -0.096 0.000 1.119 236 Y CA 0.924 58.996 58.100 -0.046 0.000 1.162 236 Y CB 0.172 38.659 38.460 0.045 0.000 1.046 236 Y HN 0.121 nan 8.280 nan 0.000 0.538 237 M N -0.437 119.137 119.600 -0.044 0.000 2.331 237 M HA 0.274 4.755 4.480 0.001 0.000 0.266 237 M C 1.040 177.420 176.300 0.134 0.000 1.055 237 M CA 0.323 55.579 55.300 -0.072 0.000 1.048 237 M CB -0.641 31.809 32.600 -0.251 0.000 1.460 237 M HN 0.143 nan 8.290 nan 0.000 0.519 238 G N 1.489 110.415 108.800 0.211 0.000 2.474 238 G HA2 -0.051 3.909 3.960 0.001 0.000 0.233 238 G HA3 -0.051 3.909 3.960 0.001 0.000 0.233 238 G C 0.740 175.807 174.900 0.279 0.000 1.278 238 G CA -0.211 45.084 45.100 0.325 0.000 0.861 238 G HN 0.416 nan 8.290 nan 0.000 0.567 239 N N 0.401 119.288 118.700 0.312 0.000 2.354 239 N HA -0.048 4.693 4.740 0.001 0.000 0.179 239 N C 0.706 176.286 175.510 0.117 0.000 1.021 239 N CA 0.571 53.722 53.050 0.168 0.000 0.887 239 N CB 0.303 38.879 38.487 0.149 0.000 0.974 239 N HN 0.588 nan 8.380 nan 0.000 0.437 240 E N 0.946 121.227 120.200 0.134 0.000 2.385 240 E HA 0.101 4.452 4.350 0.001 0.000 0.254 240 E C 1.552 178.081 176.600 -0.119 0.000 1.228 240 E CA -0.296 56.050 56.400 -0.089 0.000 0.956 240 E CB 0.890 30.369 29.700 -0.368 0.000 1.116 240 E HN 0.162 nan 8.360 nan 0.000 0.507 241 I N -2.185 118.286 120.570 -0.164 0.000 3.419 241 I HA 0.051 4.222 4.170 0.001 0.000 0.286 241 I C 0.553 176.575 176.117 -0.159 0.000 1.268 241 I CA -0.045 61.183 61.300 -0.119 0.000 1.414 241 I CB 0.039 37.987 38.000 -0.086 0.000 1.074 241 I HN 0.286 nan 8.210 nan 0.000 0.457 242 S N -1.069 114.427 115.700 -0.341 0.000 2.633 242 S HA 0.567 5.038 4.470 0.001 0.000 0.271 242 S C -1.392 172.821 174.600 -0.644 0.000 1.112 242 S CA -0.865 57.145 58.200 -0.317 0.000 0.828 242 S CB 0.882 63.985 63.200 -0.162 0.000 1.086 242 S HN 0.190 nan 8.310 nan 0.000 0.461 243 Y N 0.527 120.773 120.300 -0.090 0.000 2.553 243 Y HA 0.770 5.321 4.550 0.001 0.000 0.347 243 Y C -2.252 173.570 175.900 -0.129 0.000 1.019 243 Y CA -1.643 56.390 58.100 -0.111 0.000 1.032 243 Y CB 1.387 39.807 38.460 -0.067 0.000 1.284 243 Y HN 0.672 nan 8.280 nan 0.000 0.466 244 P HA 0.186 nan 4.420 nan 0.000 0.276 244 P C 0.106 177.449 177.300 0.072 0.000 1.261 244 P CA -0.445 62.491 63.100 -0.272 0.000 0.800 244 P CB 1.501 32.560 31.700 -1.068 0.000 1.066 245 L N 0.491 121.724 121.223 0.016 0.000 2.253 245 L HA 0.108 4.449 4.340 0.001 0.000 0.205 245 L C 2.295 179.139 176.870 -0.043 0.000 1.078 245 L CA 1.420 56.240 54.840 -0.035 0.000 0.805 245 L CB -0.802 41.146 42.059 -0.185 0.000 0.963 245 L HN 0.268 nan 8.230 nan 0.000 0.459 246 K N 0.361 120.739 120.400 -0.038 0.000 2.044 246 K HA -0.216 4.105 4.320 0.001 0.000 0.224 246 K C -0.596 175.969 176.600 -0.059 0.000 1.056 246 K CA 2.574 58.854 56.287 -0.012 0.000 0.962 246 K CB -1.454 31.131 32.500 0.141 0.000 0.730 246 K HN 0.386 nan 8.250 nan 0.000 0.453 247 P HA -0.118 nan 4.420 nan 0.000 0.230 247 P C 0.720 177.800 177.300 -0.367 0.000 1.158 247 P CA 1.262 64.218 63.100 -0.239 0.000 0.769 247 P CB 0.011 31.509 31.700 -0.336 0.000 0.807 248 F N -0.885 118.961 119.950 -0.173 0.000 2.754 248 F HA 0.174 4.702 4.527 0.001 0.000 0.297 248 F C 1.266 176.917 175.800 -0.248 0.000 1.122 248 F CA -0.305 57.596 58.000 -0.165 0.000 1.400 248 F CB 0.052 38.953 39.000 -0.164 0.000 1.117 248 F HN -0.161 nan 8.300 nan 0.000 0.587 249 L N -0.060 121.031 121.223 -0.220 0.000 2.289 249 L HA 0.469 4.810 4.340 0.001 0.000 0.285 249 L C 0.136 176.899 176.870 -0.177 0.000 1.049 249 L CA 0.026 54.663 54.840 -0.338 0.000 0.804 249 L CB 1.331 43.096 42.059 -0.490 0.000 1.195 249 L HN -0.061 nan 8.230 nan 0.000 0.428 250 V N 2.732 122.568 119.914 -0.129 0.000 3.432 250 V HA 0.278 4.399 4.120 0.001 0.000 0.290 250 V C 0.559 176.680 176.094 0.045 0.000 1.591 250 V CA -0.353 61.907 62.300 -0.067 0.000 1.069 250 V CB 0.058 31.814 31.823 -0.113 0.000 0.892 250 V HN 0.744 nan 8.190 nan 0.000 0.436 251 E N 1.219 121.410 120.200 -0.015 0.000 2.343 251 E HA 0.230 4.580 4.350 0.001 0.000 0.269 251 E C 1.122 177.736 176.600 0.024 0.000 1.047 251 E CA 0.513 56.946 56.400 0.054 0.000 0.874 251 E CB 1.492 31.193 29.700 0.001 0.000 1.033 251 E HN 0.392 nan 8.360 nan 0.000 0.409 252 S N 1.419 117.147 115.700 0.046 0.000 2.436 252 S HA -0.090 4.381 4.470 0.001 0.000 0.228 252 S C 1.178 175.780 174.600 0.003 0.000 1.014 252 S CA -0.161 58.044 58.200 0.007 0.000 0.950 252 S CB 0.147 63.349 63.200 0.002 0.000 0.784 252 S HN 0.480 nan 8.310 nan 0.000 0.504 253 C N 3.472 122.781 119.300 0.016 0.000 2.145 253 C HA 0.470 4.931 4.460 0.001 0.000 0.374 253 C C 1.756 176.757 174.990 0.017 0.000 1.035 253 C CA -0.973 58.059 59.018 0.023 0.000 1.431 253 C CB -1.597 26.163 27.740 0.033 0.000 1.789 253 C HN 0.666 nan 8.230 nan 0.000 0.483 254 K N 1.803 122.205 120.400 0.003 0.000 2.089 254 K HA -0.235 4.086 4.320 0.001 0.000 0.210 254 K C 2.123 178.768 176.600 0.075 0.000 1.048 254 K CA 2.227 58.501 56.287 -0.022 0.000 0.926 254 K CB -0.076 32.445 32.500 0.034 0.000 0.714 254 K HN 0.891 nan 8.250 nan 0.000 0.448 255 E N -0.100 120.195 120.200 0.158 0.000 2.085 255 E HA -0.233 4.118 4.350 0.001 0.000 0.194 255 E C 1.717 178.421 176.600 0.174 0.000 0.994 255 E CA 1.277 57.812 56.400 0.226 0.000 0.801 255 E CB -0.130 29.660 29.700 0.150 0.000 0.743 255 E HN 0.404 nan 8.360 nan 0.000 0.453 256 A N 0.407 123.284 122.820 0.095 0.000 1.969 256 A HA -0.135 4.185 4.320 0.001 0.000 0.218 256 A C 1.947 179.539 177.584 0.014 0.000 1.169 256 A CA 1.033 53.102 52.037 0.054 0.000 0.635 256 A CB -0.817 18.202 19.000 0.032 0.000 0.810 256 A HN 0.529 nan 8.150 nan 0.000 0.445 257 F N -0.729 119.110 119.950 -0.185 0.000 2.102 257 F HA -0.204 4.323 4.527 0.001 0.000 0.298 257 F C 1.976 177.586 175.800 -0.317 0.000 1.105 257 F CA 1.898 59.691 58.000 -0.344 0.000 1.239 257 F CB -0.355 38.288 39.000 -0.594 0.000 0.991 257 F HN 0.411 nan 8.300 nan 0.000 0.474 258 W N 0.805 122.190 121.300 0.141 0.000 2.388 258 W HA -0.165 4.495 4.660 0.000 0.000 0.294 258 W C 2.342 178.838 176.519 -0.039 0.000 1.212 258 W CA 0.644 58.021 57.345 0.053 0.000 1.271 258 W CB -0.478 29.047 29.460 0.108 0.000 1.126 258 W HN -0.045 nan 8.180 nan 0.000 0.535 259 D N 0.026 120.528 120.400 0.172 0.000 2.104 259 D HA -0.185 4.455 4.640 0.001 0.000 0.194 259 D C 1.989 178.289 176.300 0.001 0.000 0.994 259 D CA 1.393 55.441 54.000 0.080 0.000 0.830 259 D CB -0.476 40.358 40.800 0.057 0.000 0.959 259 D HN 0.133 nan 8.370 nan 0.000 0.452 260 R N 0.132 120.581 120.500 -0.085 0.000 2.081 260 R HA -0.104 4.237 4.340 0.001 0.000 0.235 260 R C 2.479 178.686 176.300 -0.155 0.000 1.131 260 R CA 1.315 57.329 56.100 -0.144 0.000 0.960 260 R CB -0.396 29.771 30.300 -0.223 0.000 0.856 260 R HN 0.156 nan 8.270 nan 0.000 0.436 261 C N 0.326 119.496 119.300 -0.216 0.000 2.398 261 C HA -0.120 4.341 4.460 0.001 0.000 0.276 261 C C 2.519 177.518 174.990 0.014 0.000 1.222 261 C CA 0.720 59.680 59.018 -0.096 0.000 1.746 261 C CB -0.952 26.809 27.740 0.034 0.000 2.039 261 C HN 0.514 nan 8.230 nan 0.000 0.470 262 L N 0.319 121.570 121.223 0.046 0.000 2.056 262 L HA -0.125 4.215 4.340 0.001 0.000 0.207 262 L C 2.675 179.555 176.870 0.016 0.000 1.078 262 L CA 1.394 56.262 54.840 0.047 0.000 0.749 262 L CB -0.741 41.354 42.059 0.061 0.000 0.901 262 L HN 0.332 nan 8.230 nan 0.000 0.433 263 S N -0.185 115.515 115.700 0.000 0.000 2.359 263 S HA -0.194 4.277 4.470 0.001 0.000 0.222 263 S C 2.038 176.628 174.600 -0.018 0.000 1.038 263 S CA 1.549 59.743 58.200 -0.010 0.000 1.051 263 S CB -0.453 62.736 63.200 -0.018 0.000 0.944 263 S HN 0.160 nan 8.310 nan 0.000 0.433 264 V N 2.139 122.035 119.914 -0.029 0.000 2.282 264 V HA -0.218 3.903 4.120 0.001 0.000 0.249 264 V C 2.103 178.179 176.094 -0.031 0.000 1.057 264 V CA 1.748 64.027 62.300 -0.034 0.000 1.032 264 V CB -0.744 31.055 31.823 -0.041 0.000 0.645 264 V HN 0.432 nan 8.190 nan 0.000 0.447 265 I N 0.378 120.940 120.570 -0.013 0.000 2.208 265 I HA -0.242 3.929 4.170 0.001 0.000 0.245 265 I C 2.299 178.409 176.117 -0.011 0.000 1.097 265 I CA 1.539 62.834 61.300 -0.007 0.000 1.363 265 I CB -0.458 37.557 38.000 0.026 0.000 1.051 265 I HN 0.369 nan 8.210 nan 0.000 0.413 266 N N 0.260 118.957 118.700 -0.005 0.000 2.396 266 N HA -0.083 4.658 4.740 0.001 0.000 0.180 266 N C 1.761 177.262 175.510 -0.016 0.000 1.028 266 N CA 0.851 53.898 53.050 -0.005 0.000 0.893 266 N CB 0.005 38.492 38.487 0.001 0.000 0.967 266 N HN 0.332 nan 8.380 nan 0.000 0.440 267 L N -0.225 120.984 121.223 -0.024 0.000 2.202 267 L HA 0.145 4.486 4.340 0.001 0.000 0.205 267 L C 0.992 177.833 176.870 -0.048 0.000 1.083 267 L CA 0.880 55.701 54.840 -0.032 0.000 0.790 267 L CB 0.063 42.103 42.059 -0.032 0.000 0.942 267 L HN 0.045 nan 8.230 nan 0.000 0.452 268 M N -1.667 117.896 119.600 -0.062 0.000 2.337 268 M HA 0.083 4.564 4.480 0.001 0.000 0.256 268 M C 2.134 178.367 176.300 -0.111 0.000 1.075 268 M CA 0.283 55.525 55.300 -0.096 0.000 1.024 268 M CB -0.581 31.945 32.600 -0.125 0.000 1.429 268 M HN 0.089 nan 8.290 nan 0.000 0.497 269 S N 1.004 116.657 115.700 -0.079 0.000 2.374 269 S HA -0.151 4.319 4.470 0.001 0.000 0.227 269 S C 1.958 176.527 174.600 -0.052 0.000 1.037 269 S CA 2.342 60.502 58.200 -0.067 0.000 1.024 269 S CB 0.061 63.252 63.200 -0.015 0.000 0.861 269 S HN 0.520 nan 8.310 nan 0.000 0.456 270 S N 0.962 116.635 115.700 -0.045 0.000 2.383 270 S HA 0.032 4.503 4.470 0.001 0.000 0.227 270 S C 1.867 176.436 174.600 -0.052 0.000 1.026 270 S CA 0.955 59.132 58.200 -0.037 0.000 0.981 270 S CB -0.243 62.927 63.200 -0.050 0.000 0.818 270 S HN 0.562 nan 8.310 nan 0.000 0.472 271 K N 0.802 121.157 120.400 -0.075 0.000 2.116 271 K HA 0.163 4.484 4.320 0.001 0.000 0.203 271 K C 2.124 178.710 176.600 -0.023 0.000 1.052 271 K CA 0.813 57.069 56.287 -0.052 0.000 0.952 271 K CB -0.192 32.284 32.500 -0.040 0.000 0.729 271 K HN 0.289 nan 8.250 nan 0.000 0.446 272 M N 0.367 119.885 119.600 -0.137 0.000 2.159 272 M HA -0.178 4.303 4.480 0.001 0.000 0.263 272 M C 2.079 178.458 176.300 0.131 0.000 1.063 272 M CA 1.243 56.411 55.300 -0.219 0.000 1.110 272 M CB -0.127 32.133 32.600 -0.566 0.000 1.374 272 M HN 0.109 nan 8.290 nan 0.000 0.411 273 L N 0.016 121.332 121.223 0.155 0.000 2.095 273 L HA -0.128 4.212 4.340 0.001 0.000 0.204 273 L C 2.379 179.371 176.870 0.202 0.000 1.080 273 L CA 1.751 56.749 54.840 0.263 0.000 0.759 273 L CB -0.735 41.441 42.059 0.195 0.000 0.914 273 L HN 0.315 nan 8.230 nan 0.000 0.439 274 Q N -0.329 119.547 119.800 0.127 0.000 2.050 274 Q HA -0.265 4.076 4.340 0.001 0.000 0.202 274 Q C 2.388 178.571 176.000 0.305 0.000 0.980 274 Q CA 2.364 58.229 55.803 0.104 0.000 0.840 274 Q CB -0.361 28.300 28.738 -0.129 0.000 0.898 274 Q HN 0.634 nan 8.270 nan 0.000 0.424 275 I N 0.918 121.756 120.570 0.446 0.000 2.399 275 I HA -0.318 3.852 4.170 0.001 0.000 0.254 275 I C 1.614 177.956 176.117 0.375 0.000 1.146 275 I CA 1.097 62.706 61.300 0.515 0.000 1.412 275 I CB -0.077 38.148 38.000 0.373 0.000 1.076 275 I HN 0.342 nan 8.210 nan 0.000 0.432 276 N N 0.494 119.379 118.700 0.307 0.000 2.290 276 N HA 0.001 4.742 4.740 0.001 0.000 0.179 276 N C 1.712 177.297 175.510 0.126 0.000 1.016 276 N CA 1.273 54.441 53.050 0.195 0.000 0.871 276 N CB 0.060 38.681 38.487 0.223 0.000 0.987 276 N HN 0.380 nan 8.380 nan 0.000 0.431 277 A N -0.237 122.670 122.820 0.144 0.000 2.132 277 A HA -0.004 4.316 4.320 0.001 0.000 0.213 277 A C 0.394 178.041 177.584 0.105 0.000 1.154 277 A CA 0.545 52.641 52.037 0.099 0.000 0.753 277 A CB 0.283 19.334 19.000 0.084 0.000 0.826 277 A HN 0.058 nan 8.150 nan 0.000 0.469 278 D N -1.193 119.304 120.400 0.162 0.000 2.375 278 D HA 0.355 4.996 4.640 0.001 0.000 0.259 278 D C -2.365 174.093 176.300 0.264 0.000 1.235 278 D CA -1.860 52.254 54.000 0.190 0.000 0.924 278 D CB 1.465 42.376 40.800 0.185 0.000 1.143 278 D HN -0.073 nan 8.370 nan 0.000 0.529 279 P HA -0.098 nan 4.420 nan 0.000 0.218 279 P C 0.932 178.401 177.300 0.281 0.000 1.149 279 P CA 0.970 64.202 63.100 0.220 0.000 0.817 279 P CB 0.326 32.114 31.700 0.147 0.000 0.785 280 H N -2.732 116.439 119.070 0.169 0.000 2.423 280 H HA -0.126 4.431 4.556 0.001 0.000 0.297 280 H C 1.807 177.257 175.328 0.204 0.000 1.075 280 H CA 1.304 57.445 56.048 0.154 0.000 1.342 280 H CB -0.622 29.211 29.762 0.119 0.000 1.395 280 H HN 0.112 nan 8.280 nan 0.000 0.530 281 Y N -0.519 119.907 120.300 0.210 0.000 2.220 281 Y HA -0.163 4.388 4.550 0.001 0.000 0.291 281 Y C 2.068 178.060 175.900 0.154 0.000 1.129 281 Y CA 1.046 59.235 58.100 0.147 0.000 1.161 281 Y CB -0.708 37.827 38.460 0.124 0.000 0.997 281 Y HN 0.199 nan 8.280 nan 0.000 0.522 282 F N 0.781 120.734 119.950 0.004 0.000 2.065 282 F HA -0.275 4.253 4.527 0.001 0.000 0.298 282 F C 2.259 178.025 175.800 -0.056 0.000 1.112 282 F CA 2.630 60.590 58.000 -0.068 0.000 1.212 282 F CB -0.914 38.093 39.000 0.012 0.000 0.975 282 F HN -0.014 nan 8.300 nan 0.000 0.476 283 T N 0.280 114.824 114.554 -0.017 0.000 2.699 283 T HA -0.279 4.072 4.350 0.001 0.000 0.268 283 T C 1.874 176.518 174.700 -0.093 0.000 1.036 283 T CA 1.891 63.930 62.100 -0.102 0.000 1.147 283 T CB -0.422 68.398 68.868 -0.080 0.000 0.862 283 T HN 0.433 nan 8.240 nan 0.000 0.446 284 Q N 0.050 119.797 119.800 -0.089 0.000 2.096 284 Q HA -0.095 4.246 4.340 0.001 0.000 0.204 284 Q C 2.577 178.495 176.000 -0.136 0.000 0.982 284 Q CA 1.290 57.048 55.803 -0.075 0.000 0.850 284 Q CB -0.333 28.404 28.738 -0.001 0.000 0.901 284 Q HN 0.383 nan 8.270 nan 0.000 0.422 285 V N 0.360 120.114 119.914 -0.266 0.000 2.358 285 V HA -0.235 3.886 4.120 0.001 0.000 0.246 285 V C 1.879 177.863 176.094 -0.183 0.000 1.047 285 V CA 1.721 63.887 62.300 -0.223 0.000 1.035 285 V CB -0.651 30.959 31.823 -0.356 0.000 0.658 285 V HN 0.339 nan 8.190 nan 0.000 0.452 286 F N 1.314 120.995 119.950 -0.448 0.000 2.134 286 F HA -0.212 4.316 4.527 0.001 0.000 0.299 286 F C 2.743 178.354 175.800 -0.314 0.000 1.097 286 F CA 1.897 59.623 58.000 -0.457 0.000 1.264 286 F CB -0.431 38.201 39.000 -0.613 0.000 1.001 286 F HN 0.133 nan 8.300 nan 0.000 0.479 287 S N -0.021 115.566 115.700 -0.189 0.000 2.355 287 S HA -0.201 4.270 4.470 0.001 0.000 0.222 287 S C 1.864 176.310 174.600 -0.256 0.000 1.031 287 S CA 1.715 59.790 58.200 -0.209 0.000 0.993 287 S CB -0.716 62.451 63.200 -0.056 0.000 0.859 287 S HN 0.500 nan 8.310 nan 0.000 0.453 288 D N 1.157 121.445 120.400 -0.187 0.000 2.149 288 D HA -0.087 4.554 4.640 0.001 0.000 0.198 288 D C 1.905 178.015 176.300 -0.316 0.000 0.990 288 D CA 0.923 54.840 54.000 -0.139 0.000 0.839 288 D CB -0.530 40.280 40.800 0.016 0.000 0.948 288 D HN 0.372 nan 8.370 nan 0.000 0.460 289 L N 1.429 122.291 121.223 -0.602 0.000 2.017 289 L HA -0.124 4.217 4.340 0.001 0.000 0.208 289 L C 2.091 178.603 176.870 -0.597 0.000 1.073 289 L CA 1.765 56.044 54.840 -0.935 0.000 0.745 289 L CB -0.561 40.864 42.059 -1.057 0.000 0.894 289 L HN -0.156 nan 8.230 nan 0.000 0.432 290 K N -0.606 119.434 120.400 -0.600 0.000 2.074 290 K HA -0.204 4.117 4.320 0.001 0.000 0.209 290 K C 1.532 177.965 176.600 -0.278 0.000 1.048 290 K CA 1.715 57.724 56.287 -0.463 0.000 0.926 290 K CB -0.096 32.092 32.500 -0.520 0.000 0.713 290 K HN 0.420 nan 8.250 nan 0.000 0.444 291 N N 0.803 119.363 118.700 -0.234 0.000 2.461 291 N HA -0.084 4.657 4.740 0.001 0.000 0.188 291 N C 1.068 176.518 175.510 -0.099 0.000 1.134 291 N CA 0.533 53.501 53.050 -0.137 0.000 0.878 291 N CB 0.311 38.738 38.487 -0.100 0.000 0.972 291 N HN 0.218 nan 8.380 nan 0.000 0.456 292 E N 0.404 120.526 120.200 -0.130 0.000 2.208 292 E HA -0.020 4.331 4.350 0.001 0.000 0.193 292 E C 1.813 178.388 176.600 -0.042 0.000 0.988 292 E CA 0.328 56.696 56.400 -0.053 0.000 0.828 292 E CB -0.154 29.498 29.700 -0.080 0.000 0.763 292 E HN 0.093 nan 8.360 nan 0.000 0.478 293 S N -1.287 114.363 115.700 -0.084 0.000 2.398 293 S HA 0.029 4.500 4.470 0.001 0.000 0.220 293 S C 0.957 175.530 174.600 -0.045 0.000 1.038 293 S CA 1.441 59.600 58.200 -0.068 0.000 1.080 293 S CB -0.378 62.769 63.200 -0.088 0.000 1.039 293 S HN 0.397 nan 8.310 nan 0.000 0.419 294 G N 0.000 108.773 108.800 -0.045 0.000 5.446 294 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 294 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 294 G CA 0.000 nan 45.100 nan 0.000 0.502 294 G HN 0.000 nan 8.290 nan 0.000 0.925