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 1h4l_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 SDLKNES 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 0.000 174.613 174.600 0.022 0.000 1.055 147 S CA 0.000 58.214 58.200 0.024 0.000 1.107 147 S CB 0.000 63.211 63.200 0.017 0.000 0.593 148 T N 2.327 116.887 114.554 0.009 0.000 2.624 148 T HA -0.146 4.208 4.350 0.007 0.000 0.268 148 T C 2.327 177.030 174.700 0.005 0.000 1.041 148 T CA 2.411 64.514 62.100 0.006 0.000 1.159 148 T CB -0.475 68.391 68.868 -0.004 0.000 0.863 148 T HN 0.782 nan 8.240 nan 0.000 0.434 149 S N 1.958 117.660 115.700 0.002 0.000 2.414 149 S HA -0.297 4.177 4.470 0.007 0.000 0.238 149 S C 2.127 176.723 174.600 -0.008 0.000 1.055 149 S CA 2.223 60.421 58.200 -0.002 0.000 1.174 149 S CB -0.620 62.578 63.200 -0.003 0.000 1.087 149 S HN 0.874 nan 8.310 nan 0.000 0.428 150 E N 1.334 121.528 120.200 -0.010 0.000 2.150 150 E HA -0.008 4.346 4.350 0.007 0.000 0.193 150 E C 1.932 178.510 176.600 -0.038 0.000 0.985 150 E CA 0.808 57.194 56.400 -0.023 0.000 0.814 150 E CB -0.503 29.183 29.700 -0.023 0.000 0.752 150 E HN 0.428 nan 8.360 nan 0.000 0.466 151 L N 0.481 121.689 121.223 -0.025 0.000 2.141 151 L HA -0.100 4.245 4.340 0.007 0.000 0.209 151 L C 2.452 179.293 176.870 -0.049 0.000 1.094 151 L CA 0.765 55.575 54.840 -0.050 0.000 0.763 151 L CB -0.280 41.781 42.059 0.004 0.000 0.908 151 L HN 0.206 nan 8.230 nan 0.000 0.437 152 L N -0.578 120.635 121.223 -0.017 0.000 2.046 152 L HA -0.205 4.139 4.340 0.007 0.000 0.208 152 L C 2.811 179.674 176.870 -0.011 0.000 1.077 152 L CA 1.327 56.167 54.840 -0.001 0.000 0.747 152 L CB -0.311 41.753 42.059 0.008 0.000 0.896 152 L HN 0.212 nan 8.230 nan 0.000 0.432 153 R N -1.404 119.082 120.500 -0.024 0.000 2.148 153 R HA -0.137 4.208 4.340 0.007 0.000 0.227 153 R C 2.332 178.615 176.300 -0.028 0.000 1.103 153 R CA 1.310 57.393 56.100 -0.028 0.000 0.983 153 R CB -0.611 29.670 30.300 -0.032 0.000 0.874 153 R HN 0.423 nan 8.270 nan 0.000 0.451 154 C N 0.729 119.997 119.300 -0.054 0.000 2.446 154 C HA -0.051 4.414 4.460 0.007 0.000 0.277 154 C C 2.598 177.573 174.990 -0.024 0.000 1.275 154 C CA 0.392 59.361 59.018 -0.082 0.000 1.727 154 C CB -0.824 26.805 27.740 -0.185 0.000 2.010 154 C HN 0.491 nan 8.230 nan 0.000 0.486 155 L N 0.725 121.945 121.223 -0.004 0.000 2.017 155 L HA -0.072 4.272 4.340 0.007 0.000 0.208 155 L C 2.643 179.628 176.870 0.193 0.000 1.073 155 L CA 1.933 56.850 54.840 0.129 0.000 0.745 155 L CB -1.006 41.127 42.059 0.122 0.000 0.894 155 L HN 0.497 nan 8.230 nan 0.000 0.432 156 G N -0.868 107.978 108.800 0.078 0.000 2.459 156 G HA2 -0.347 3.617 3.960 0.007 0.000 0.217 156 G HA3 -0.347 3.617 3.960 0.007 0.000 0.217 156 G C 1.299 176.221 174.900 0.036 0.000 1.183 156 G CA 0.875 45.992 45.100 0.028 0.000 0.776 156 G HN 0.318 nan 8.290 nan 0.000 0.552 157 E N -0.066 120.156 120.200 0.038 0.000 2.065 157 E HA -0.196 4.158 4.350 0.007 0.000 0.201 157 E C 1.996 178.638 176.600 0.070 0.000 1.016 157 E CA 1.291 57.711 56.400 0.033 0.000 0.818 157 E CB -0.522 29.194 29.700 0.025 0.000 0.749 157 E HN 0.380 nan 8.360 nan 0.000 0.453 158 F N 0.564 120.519 119.950 0.008 0.000 2.046 158 F HA -0.196 4.336 4.527 0.008 0.000 0.297 158 F C 1.912 177.753 175.800 0.068 0.000 1.123 158 F CA 1.667 59.703 58.000 0.060 0.000 1.199 158 F CB -0.543 38.538 39.000 0.136 0.000 0.972 158 F HN 0.029 nan 8.300 nan 0.000 0.474 159 L N -0.427 120.733 121.223 -0.106 0.000 2.043 159 L HA -0.342 4.002 4.340 0.007 0.000 0.212 159 L C 2.691 179.429 176.870 -0.221 0.000 1.075 159 L CA 1.600 56.311 54.840 -0.215 0.000 0.752 159 L CB -1.185 40.904 42.059 0.050 0.000 0.891 159 L HN 0.357 nan 8.230 nan 0.000 0.432 160 C N -0.834 118.392 119.300 -0.123 0.000 2.429 160 C HA -0.168 4.296 4.460 0.007 0.000 0.277 160 C C 3.012 177.938 174.990 -0.105 0.000 1.262 160 C CA 0.794 59.758 59.018 -0.089 0.000 1.733 160 C CB -0.949 26.761 27.740 -0.050 0.000 2.010 160 C HN 0.469 nan 8.230 nan 0.000 0.483 161 R N 0.805 121.224 120.500 -0.136 0.000 2.096 161 R HA -0.151 4.193 4.340 0.007 0.000 0.235 161 R C 2.381 178.602 176.300 -0.132 0.000 1.127 161 R CA 1.615 57.655 56.100 -0.101 0.000 0.968 161 R CB -0.250 30.010 30.300 -0.067 0.000 0.861 161 R HN 0.372 nan 8.270 nan 0.000 0.440 162 R N 0.164 120.458 120.500 -0.343 0.000 2.090 162 R HA -0.016 4.328 4.340 0.007 0.000 0.228 162 R C 0.248 176.450 176.300 -0.163 0.000 1.110 162 R CA 1.410 57.325 56.100 -0.309 0.000 0.973 162 R CB -0.468 29.443 30.300 -0.648 0.000 0.869 162 R HN 0.213 nan 8.270 nan 0.000 0.440 163 C N 2.325 121.514 119.300 -0.186 0.000 2.560 163 C HA 0.245 4.710 4.460 0.007 0.000 0.506 163 C C 0.669 175.546 174.990 -0.189 0.000 1.116 163 C CA -1.053 57.840 59.018 -0.208 0.000 1.425 163 C CB -1.906 25.753 27.740 -0.136 0.000 1.543 163 C HN 0.613 nan 8.230 nan 0.000 0.586 164 Y N -0.051 120.210 120.300 -0.065 0.000 2.639 164 Y HA -0.012 4.544 4.550 0.009 0.000 0.297 164 Y C 2.067 177.941 175.900 -0.044 0.000 1.151 164 Y CA 0.682 58.749 58.100 -0.055 0.000 1.335 164 Y CB -0.681 37.748 38.460 -0.051 0.000 0.994 164 Y HN 0.283 nan 8.280 nan 0.000 0.548 165 R N 1.220 121.436 120.500 -0.473 0.000 2.299 165 R HA 0.274 4.618 4.340 0.007 0.000 0.197 165 R C -0.420 175.813 176.300 -0.112 0.000 0.971 165 R CA 0.443 56.372 56.100 -0.284 0.000 1.030 165 R CB -0.172 29.903 30.300 -0.375 0.000 0.932 165 R HN 0.517 nan 8.270 nan 0.000 0.477 166 L N 1.192 122.362 121.223 -0.088 0.000 2.445 166 L HA 0.345 4.690 4.340 0.007 0.000 0.252 166 L C 0.384 177.230 176.870 -0.041 0.000 1.105 166 L CA -0.358 54.461 54.840 -0.034 0.000 0.943 166 L CB 1.590 43.654 42.059 0.009 0.000 1.277 166 L HN -0.022 nan 8.230 nan 0.000 0.465 167 K N -0.140 120.194 120.400 -0.111 0.000 2.504 167 K HA 0.007 4.331 4.320 0.007 0.000 0.195 167 K C 0.854 177.367 176.600 -0.144 0.000 1.036 167 K CA 0.560 56.762 56.287 -0.141 0.000 0.984 167 K CB 0.204 32.588 32.500 -0.193 0.000 0.788 167 K HN 0.535 nan 8.250 nan 0.000 0.488 168 H N 0.004 119.086 119.070 0.018 0.000 2.517 168 H HA 0.096 4.655 4.556 0.005 0.000 0.282 168 H C -0.253 175.086 175.328 0.018 0.000 1.023 168 H CA -0.163 55.896 56.048 0.019 0.000 1.169 168 H CB -0.003 29.775 29.762 0.027 0.000 1.454 168 H HN 0.012 nan 8.280 nan 0.000 0.556 169 L N 1.730 123.010 121.223 0.095 0.000 2.307 169 L HA 0.311 4.655 4.340 0.007 0.000 0.282 169 L C 0.309 177.179 176.870 0.001 0.000 1.051 169 L CA -0.480 54.389 54.840 0.048 0.000 0.804 169 L CB 1.457 43.537 42.059 0.034 0.000 1.197 169 L HN 0.040 nan 8.230 nan 0.000 0.431 170 S N 3.902 119.580 115.700 -0.035 0.000 2.532 170 S HA 0.635 5.109 4.470 0.007 0.000 0.301 170 S C -2.149 172.392 174.600 -0.098 0.000 1.083 170 S CA -1.304 56.865 58.200 -0.052 0.000 1.025 170 S CB 1.743 64.918 63.200 -0.042 0.000 1.056 170 S HN 0.554 nan 8.310 nan 0.000 0.494 171 P HA -0.084 nan 4.420 nan 0.000 0.218 171 P C 1.135 178.359 177.300 -0.126 0.000 1.146 171 P CA 1.395 64.444 63.100 -0.084 0.000 0.820 171 P CB -0.177 31.494 31.700 -0.048 0.000 0.778 172 T N -1.319 113.159 114.554 -0.127 0.000 2.951 172 T HA -0.104 4.250 4.350 0.007 0.000 0.268 172 T C 1.269 175.819 174.700 -0.250 0.000 1.073 172 T CA 1.138 63.153 62.100 -0.143 0.000 1.134 172 T CB -0.725 68.085 68.868 -0.096 0.000 0.884 172 T HN 0.205 nan 8.240 nan 0.000 0.479 173 D N 1.630 121.818 120.400 -0.354 0.000 2.084 173 D HA -0.066 4.578 4.640 0.007 0.000 0.194 173 D C -0.630 174.943 176.300 -1.211 0.000 0.990 173 D CA 1.337 54.940 54.000 -0.662 0.000 0.826 173 D CB -1.454 38.982 40.800 -0.607 0.000 0.971 173 D HN 0.319 nan 8.370 nan 0.000 0.453 174 P HA -0.083 nan 4.420 nan 0.000 0.216 174 P C 1.900 179.034 177.300 -0.277 0.000 1.153 174 P CA 0.595 63.268 63.100 -0.711 0.000 0.848 174 P CB 0.063 31.597 31.700 -0.276 0.000 0.787 175 V N -0.568 119.218 119.914 -0.213 0.000 2.332 175 V HA -0.241 3.883 4.120 0.007 0.000 0.248 175 V C 2.427 178.484 176.094 -0.061 0.000 1.055 175 V CA 1.661 63.913 62.300 -0.080 0.000 1.038 175 V CB -1.184 30.596 31.823 -0.071 0.000 0.651 175 V HN 0.095 nan 8.190 nan 0.000 0.450 176 L N -1.499 119.631 121.223 -0.156 0.000 2.056 176 L HA -0.159 4.185 4.340 0.007 0.000 0.207 176 L C 2.549 179.474 176.870 0.092 0.000 1.078 176 L CA 1.613 56.417 54.840 -0.059 0.000 0.749 176 L CB -0.454 41.546 42.059 -0.098 0.000 0.901 176 L HN 0.422 nan 8.230 nan 0.000 0.433 177 W N -0.008 121.310 121.300 0.030 0.000 2.363 177 W HA -0.141 4.524 4.660 0.009 0.000 0.296 177 W C 2.269 178.806 176.519 0.030 0.000 1.212 177 W CA 0.623 57.980 57.345 0.021 0.000 1.260 177 W CB -1.083 28.393 29.460 0.026 0.000 1.131 177 W HN 0.165 nan 8.180 nan 0.000 0.530 178 L N -0.127 121.255 121.223 0.265 0.000 1.993 178 L HA -0.104 4.240 4.340 0.007 0.000 0.206 178 L C 2.693 179.662 176.870 0.165 0.000 1.074 178 L CA 1.259 56.229 54.840 0.217 0.000 0.746 178 L CB -1.037 41.142 42.059 0.199 0.000 0.896 178 L HN -0.190 nan 8.230 nan 0.000 0.435 179 R N -0.302 120.271 120.500 0.122 0.000 2.170 179 R HA -0.144 4.200 4.340 0.007 0.000 0.242 179 R C 2.437 178.790 176.300 0.087 0.000 1.145 179 R CA 1.433 57.591 56.100 0.098 0.000 0.984 179 R CB -0.307 30.031 30.300 0.063 0.000 0.869 179 R HN 0.332 nan 8.270 nan 0.000 0.455 180 S N 0.248 116.000 115.700 0.087 0.000 2.345 180 S HA -0.118 4.356 4.470 0.007 0.000 0.219 180 S C 2.180 176.790 174.600 0.017 0.000 1.031 180 S CA 1.376 59.611 58.200 0.058 0.000 0.984 180 S CB -0.319 62.926 63.200 0.075 0.000 0.874 180 S HN 0.381 nan 8.310 nan 0.000 0.451 181 V N 1.605 121.507 119.914 -0.019 0.000 2.392 181 V HA -0.196 3.928 4.120 0.007 0.000 0.249 181 V C 1.892 177.943 176.094 -0.071 0.000 1.059 181 V CA 2.529 64.737 62.300 -0.153 0.000 1.051 181 V CB -0.863 30.730 31.823 -0.384 0.000 0.658 181 V HN 0.319 nan 8.190 nan 0.000 0.455 182 D N -0.070 120.378 120.400 0.081 0.000 2.264 182 D HA -0.145 4.500 4.640 0.007 0.000 0.208 182 D C 2.266 178.639 176.300 0.122 0.000 0.966 182 D CA 1.313 55.431 54.000 0.196 0.000 0.864 182 D CB -0.226 40.740 40.800 0.277 0.000 0.933 182 D HN 0.572 nan 8.370 nan 0.000 0.499 183 R N -0.214 120.329 120.500 0.072 0.000 2.057 183 R HA -0.062 4.282 4.340 0.007 0.000 0.229 183 R C 2.201 178.523 176.300 0.037 0.000 1.136 183 R CA 1.398 57.529 56.100 0.053 0.000 0.952 183 R CB -0.152 30.172 30.300 0.040 0.000 0.848 183 R HN 0.016 nan 8.270 nan 0.000 0.430 184 S N 1.490 117.197 115.700 0.012 0.000 2.377 184 S HA -0.200 4.274 4.470 0.007 0.000 0.224 184 S C 1.963 176.579 174.600 0.027 0.000 1.042 184 S CA 1.704 59.905 58.200 0.002 0.000 1.086 184 S CB -0.509 62.668 63.200 -0.038 0.000 0.995 184 S HN 0.303 nan 8.310 nan 0.000 0.428 185 L N 0.870 122.113 121.223 0.033 0.000 2.137 185 L HA -0.162 4.182 4.340 0.007 0.000 0.213 185 L C 2.360 179.290 176.870 0.101 0.000 1.085 185 L CA 1.058 55.955 54.840 0.095 0.000 0.760 185 L CB -0.496 41.646 42.059 0.138 0.000 0.893 185 L HN 0.299 nan 8.230 nan 0.000 0.434 186 L N -0.427 120.846 121.223 0.082 0.000 2.217 186 L HA -0.092 4.253 4.340 0.007 0.000 0.211 186 L C 1.404 178.285 176.870 0.018 0.000 1.107 186 L CA 0.417 55.287 54.840 0.050 0.000 0.783 186 L CB 0.077 42.167 42.059 0.053 0.000 0.919 186 L HN 0.253 nan 8.230 nan 0.000 0.442 187 L N 1.647 122.887 121.223 0.029 0.000 2.803 187 L HA -0.005 4.339 4.340 0.007 0.000 0.241 187 L C 0.108 176.999 176.870 0.034 0.000 1.404 187 L CA -0.311 54.542 54.840 0.022 0.000 1.211 187 L CB -0.734 41.339 42.059 0.023 0.000 1.585 187 L HN 0.328 nan 8.230 nan 0.000 0.430 188 Q N 0.389 120.199 119.800 0.017 0.000 2.426 188 Q HA -0.211 4.133 4.340 0.007 0.000 0.359 188 Q C 1.214 177.300 176.000 0.143 0.000 1.381 188 Q CA 0.941 56.761 55.803 0.029 0.000 1.060 188 Q CB -1.650 27.093 28.738 0.008 0.000 1.253 188 Q HN 0.713 nan 8.270 nan 0.000 0.363 189 G N -1.459 107.432 108.800 0.151 0.000 3.141 189 G HA2 0.148 4.112 3.960 0.007 0.000 0.218 189 G HA3 0.148 4.112 3.960 0.007 0.000 0.218 189 G C -0.306 174.782 174.900 0.313 0.000 1.170 189 G CA 0.097 45.310 45.100 0.188 0.000 0.769 189 G HN 0.493 nan 8.290 nan 0.000 0.546 190 W N -0.925 120.408 121.300 0.053 0.000 3.083 190 W HA -0.095 4.568 4.660 0.006 0.000 0.459 190 W C -0.204 176.356 176.519 0.067 0.000 1.833 190 W CA -0.393 56.972 57.345 0.034 0.000 0.461 190 W CB -1.343 28.107 29.460 -0.018 0.000 2.860 190 W HN 0.243 nan 8.180 nan 0.000 0.422 191 Q N 2.987 122.706 119.800 -0.136 0.000 3.342 191 Q HA 0.018 4.362 4.340 0.007 0.000 0.186 191 Q C 0.985 176.910 176.000 -0.126 0.000 0.790 191 Q CA 0.456 56.261 55.803 0.004 0.000 1.117 191 Q CB 0.201 29.101 28.738 0.269 0.000 1.585 191 Q HN 0.452 nan 8.270 nan 0.000 0.546 192 D N 1.298 121.528 120.400 -0.282 0.000 2.191 192 D HA -0.281 4.364 4.640 0.007 0.000 0.195 192 D C 0.561 176.809 176.300 -0.087 0.000 1.003 192 D CA 1.829 55.690 54.000 -0.231 0.000 0.867 192 D CB 0.311 40.970 40.800 -0.234 0.000 0.926 192 D HN 0.577 nan 8.370 nan 0.000 0.450 193 Q N -0.160 119.630 119.800 -0.016 0.000 2.445 193 Q HA 0.504 4.848 4.340 0.007 0.000 0.281 193 Q C 0.131 176.186 176.000 0.090 0.000 1.101 193 Q CA -0.933 54.885 55.803 0.025 0.000 0.833 193 Q CB 1.519 30.268 28.738 0.018 0.000 1.416 193 Q HN 0.118 nan 8.270 nan 0.000 0.451 194 G N 0.381 109.232 108.800 0.084 0.000 2.491 194 G HA2 0.182 4.146 3.960 0.007 0.000 0.242 194 G HA3 0.182 4.146 3.960 0.007 0.000 0.242 194 G C -0.446 174.545 174.900 0.152 0.000 1.266 194 G CA -0.457 44.721 45.100 0.130 0.000 0.844 194 G HN 0.645 nan 8.290 nan 0.000 0.571 195 F N 2.060 122.038 119.950 0.046 0.000 2.270 195 F HA 0.279 4.810 4.527 0.007 0.000 0.295 195 F C 1.549 177.273 175.800 -0.128 0.000 1.087 195 F CA -0.199 57.748 58.000 -0.090 0.000 1.365 195 F CB 0.134 38.932 39.000 -0.338 0.000 1.056 195 F HN 0.244 nan 8.300 nan 0.000 0.506 196 I N 2.979 123.487 120.570 -0.104 0.000 2.574 196 I HA 0.085 4.259 4.170 0.007 0.000 0.291 196 I C 0.207 176.222 176.117 -0.170 0.000 1.131 196 I CA 0.144 61.346 61.300 -0.165 0.000 1.352 196 I CB -0.543 37.471 38.000 0.024 0.000 1.431 196 I HN 0.168 nan 8.210 nan 0.000 0.543 197 T N 2.798 117.198 114.554 -0.257 0.000 2.916 197 T HA 0.434 4.788 4.350 0.007 0.000 0.292 197 T C -2.180 172.461 174.700 -0.100 0.000 1.064 197 T CA -2.013 59.991 62.100 -0.160 0.000 1.011 197 T CB 2.188 70.940 68.868 -0.193 0.000 1.152 197 T HN 0.068 nan 8.240 nan 0.000 0.510 198 P HA -0.111 nan 4.420 nan 0.000 0.216 198 P C 1.695 179.040 177.300 0.075 0.000 1.157 198 P CA 2.086 65.199 63.100 0.022 0.000 0.880 198 P CB -0.283 31.425 31.700 0.013 0.000 0.791 199 A N -0.767 122.093 122.820 0.068 0.000 1.877 199 A HA -0.250 4.074 4.320 0.007 0.000 0.216 199 A C 2.102 179.783 177.584 0.162 0.000 1.186 199 A CA 2.107 54.269 52.037 0.207 0.000 0.620 199 A CB -1.722 17.283 19.000 0.008 0.000 0.822 199 A HN 0.219 nan 8.150 nan 0.000 0.443 200 N N -0.354 118.303 118.700 -0.071 0.000 2.223 200 N HA -0.102 4.642 4.740 0.007 0.000 0.185 200 N C 1.576 177.099 175.510 0.022 0.000 1.016 200 N CA 1.126 54.072 53.050 -0.173 0.000 0.863 200 N CB -0.162 37.859 38.487 -0.777 0.000 0.983 200 N HN 0.289 nan 8.380 nan 0.000 0.429 201 V N 0.816 120.743 119.914 0.022 0.000 2.295 201 V HA -0.196 3.929 4.120 0.007 0.000 0.246 201 V C 2.296 178.488 176.094 0.163 0.000 1.049 201 V CA 1.314 63.667 62.300 0.088 0.000 1.024 201 V CB -0.485 31.369 31.823 0.053 0.000 0.648 201 V HN 0.123 nan 8.190 nan 0.000 0.447 202 V N -0.339 119.679 119.914 0.174 0.000 2.282 202 V HA -0.339 3.785 4.120 0.007 0.000 0.249 202 V C 2.185 178.420 176.094 0.235 0.000 1.057 202 V CA 2.665 65.074 62.300 0.181 0.000 1.032 202 V CB -0.884 31.021 31.823 0.137 0.000 0.645 202 V HN 0.568 nan 8.190 nan 0.000 0.447 203 F N -0.217 119.822 119.950 0.147 0.000 2.126 203 F HA -0.223 4.308 4.527 0.007 0.000 0.299 203 F C 2.229 178.084 175.800 0.092 0.000 1.096 203 F CA 1.735 59.808 58.000 0.121 0.000 1.255 203 F CB -0.093 38.986 39.000 0.132 0.000 0.997 203 F HN 0.030 nan 8.300 nan 0.000 0.479 204 L N -0.628 120.834 121.223 0.399 0.000 2.017 204 L HA -0.261 4.083 4.340 0.007 0.000 0.208 204 L C 2.447 179.409 176.870 0.153 0.000 1.073 204 L CA 1.793 56.815 54.840 0.303 0.000 0.745 204 L CB -0.802 41.433 42.059 0.293 0.000 0.894 204 L HN 0.351 nan 8.230 nan 0.000 0.432 205 Y N 0.086 120.382 120.300 -0.007 0.000 2.256 205 Y HA -0.316 4.238 4.550 0.008 0.000 0.288 205 Y C 2.572 178.350 175.900 -0.202 0.000 1.155 205 Y CA 1.799 59.816 58.100 -0.139 0.000 1.203 205 Y CB -0.238 38.100 38.460 -0.203 0.000 0.980 205 Y HN 0.153 nan 8.280 nan 0.000 0.530 206 M N -0.517 118.915 119.600 -0.279 0.000 2.117 206 M HA -0.201 4.283 4.480 0.007 0.000 0.262 206 M C 1.869 177.956 176.300 -0.356 0.000 1.065 206 M CA 1.761 56.813 55.300 -0.414 0.000 1.114 206 M CB -0.431 31.940 32.600 -0.383 0.000 1.361 206 M HN 0.470 nan 8.290 nan 0.000 0.408 207 L N -0.543 120.523 121.223 -0.261 0.000 1.973 207 L HA -0.266 4.078 4.340 0.007 0.000 0.208 207 L C 2.652 179.459 176.870 -0.106 0.000 1.073 207 L CA 1.402 56.146 54.840 -0.160 0.000 0.746 207 L CB -1.163 40.862 42.059 -0.057 0.000 0.891 207 L HN 0.386 nan 8.230 nan 0.000 0.433 208 C N -0.275 118.999 119.300 -0.044 0.000 2.385 208 C HA -0.274 4.190 4.460 0.007 0.000 0.275 208 C C 2.985 178.003 174.990 0.046 0.000 1.199 208 C CA 1.318 60.371 59.018 0.058 0.000 1.782 208 C CB -1.237 26.608 27.740 0.176 0.000 2.068 208 C HN 0.473 nan 8.230 nan 0.000 0.471 209 R N 0.656 121.020 120.500 -0.227 0.000 2.103 209 R HA -0.149 4.195 4.340 0.007 0.000 0.242 209 R C 0.930 177.201 176.300 -0.047 0.000 1.142 209 R CA 1.999 57.951 56.100 -0.247 0.000 0.960 209 R CB -0.197 29.678 30.300 -0.707 0.000 0.858 209 R HN 0.535 nan 8.270 nan 0.000 0.439 210 D N -1.094 119.256 120.400 -0.082 0.000 2.395 210 D HA 0.071 4.715 4.640 0.007 0.000 0.213 210 D C 0.751 177.043 176.300 -0.014 0.000 1.110 210 D CA 0.167 54.143 54.000 -0.039 0.000 0.835 210 D CB 1.243 42.005 40.800 -0.063 0.000 0.965 210 D HN 0.091 nan 8.370 nan 0.000 0.505 211 V N 0.210 120.127 119.914 0.004 0.000 3.137 211 V HA 0.090 4.214 4.120 0.007 0.000 0.236 211 V C 0.643 176.756 176.094 0.031 0.000 1.260 211 V CA 0.042 62.348 62.300 0.011 0.000 1.244 211 V CB 1.158 32.983 31.823 0.004 0.000 1.016 211 V HN 0.048 nan 8.190 nan 0.000 0.477 212 I N 1.873 122.482 120.570 0.064 0.000 2.598 212 I HA 0.108 4.283 4.170 0.007 0.000 0.284 212 I C 0.671 176.808 176.117 0.033 0.000 1.140 212 I CA 1.091 62.428 61.300 0.061 0.000 1.420 212 I CB 0.587 38.647 38.000 0.099 0.000 1.387 212 I HN 0.177 nan 8.210 nan 0.000 0.553 213 S N 4.098 119.802 115.700 0.007 0.000 2.562 213 S HA 0.161 4.636 4.470 0.007 0.000 0.275 213 S C 1.257 175.834 174.600 -0.038 0.000 1.281 213 S CA -0.411 57.786 58.200 -0.005 0.000 1.045 213 S CB 0.818 64.012 63.200 -0.009 0.000 0.962 213 S HN 0.692 nan 8.310 nan 0.000 0.503 214 S N 3.197 118.881 115.700 -0.027 0.000 2.603 214 S HA 0.066 4.541 4.470 0.007 0.000 0.229 214 S C 0.735 175.227 174.600 -0.180 0.000 0.972 214 S CA 0.218 58.380 58.200 -0.064 0.000 0.935 214 S CB -0.182 63.064 63.200 0.077 0.000 0.769 214 S HN 0.764 nan 8.310 nan 0.000 0.536 215 E N 1.038 121.173 120.200 -0.109 0.000 2.481 215 E HA 0.250 4.604 4.350 0.007 0.000 0.198 215 E C 0.087 176.614 176.600 -0.123 0.000 1.027 215 E CA -0.166 56.161 56.400 -0.121 0.000 0.900 215 E CB 0.115 29.794 29.700 -0.035 0.000 0.993 215 E HN 0.330 nan 8.360 nan 0.000 0.482 216 V N 2.070 121.918 119.914 -0.111 0.000 2.678 216 V HA -0.140 3.985 4.120 0.007 0.000 0.304 216 V C 1.736 177.782 176.094 -0.080 0.000 1.086 216 V CA 1.294 63.550 62.300 -0.073 0.000 1.246 216 V CB 0.495 32.285 31.823 -0.054 0.000 0.861 216 V HN 0.285 nan 8.190 nan 0.000 0.491 217 G N 4.945 113.722 108.800 -0.039 0.000 2.699 217 G HA2 -0.013 3.951 3.960 0.007 0.000 0.214 217 G HA3 -0.013 3.951 3.960 0.007 0.000 0.214 217 G C 0.775 175.673 174.900 -0.003 0.000 1.350 217 G CA 0.690 45.775 45.100 -0.025 0.000 0.873 217 G HN 0.852 nan 8.290 nan 0.000 0.570 218 S N -0.111 115.606 115.700 0.029 0.000 2.694 218 S HA 0.342 4.816 4.470 0.007 0.000 0.278 218 S C 0.605 175.255 174.600 0.083 0.000 1.152 218 S CA 0.068 58.304 58.200 0.060 0.000 1.010 218 S CB 1.373 64.617 63.200 0.073 0.000 1.104 218 S HN 0.185 nan 8.310 nan 0.000 0.547 219 D N -0.334 120.137 120.400 0.120 0.000 2.183 219 D HA 0.001 4.645 4.640 0.007 0.000 0.203 219 D C 1.626 177.929 176.300 0.005 0.000 0.969 219 D CA 1.267 55.370 54.000 0.171 0.000 0.842 219 D CB -0.379 40.574 40.800 0.255 0.000 0.957 219 D HN 0.781 nan 8.370 nan 0.000 0.484 220 H N 0.656 119.679 119.070 -0.079 0.000 2.321 220 H HA -0.059 4.498 4.556 0.002 0.000 0.300 220 H C 1.913 177.165 175.328 -0.127 0.000 1.087 220 H CA 1.926 57.885 56.048 -0.147 0.000 1.319 220 H CB 0.145 29.851 29.762 -0.093 0.000 1.379 220 H HN 0.148 nan 8.280 nan 0.000 0.501 221 E N -0.555 119.636 120.200 -0.015 0.000 2.051 221 E HA -0.172 4.182 4.350 0.007 0.000 0.192 221 E C 2.149 178.708 176.600 -0.069 0.000 0.991 221 E CA 1.088 57.461 56.400 -0.045 0.000 0.799 221 E CB -0.177 29.530 29.700 0.012 0.000 0.748 221 E HN 0.375 nan 8.360 nan 0.000 0.449 222 L N 1.651 122.865 121.223 -0.015 0.000 1.970 222 L HA -0.271 4.074 4.340 0.007 0.000 0.212 222 L C 2.519 179.404 176.870 0.024 0.000 1.071 222 L CA 2.377 57.253 54.840 0.060 0.000 0.751 222 L CB -1.145 41.029 42.059 0.192 0.000 0.889 222 L HN 0.290 nan 8.230 nan 0.000 0.432 223 Q N -0.939 118.746 119.800 -0.191 0.000 2.133 223 Q HA -0.288 4.056 4.340 0.007 0.000 0.208 223 Q C 2.054 177.921 176.000 -0.221 0.000 0.991 223 Q CA 2.383 57.931 55.803 -0.424 0.000 0.867 223 Q CB -0.259 27.732 28.738 -1.246 0.000 0.911 223 Q HN 0.686 nan 8.270 nan 0.000 0.417 224 A N 0.082 122.741 122.820 -0.268 0.000 1.865 224 A HA -0.174 4.150 4.320 0.007 0.000 0.217 224 A C 2.183 179.757 177.584 -0.016 0.000 1.191 224 A CA 1.720 53.663 52.037 -0.157 0.000 0.623 224 A CB -1.189 17.689 19.000 -0.204 0.000 0.826 224 A HN 0.397 nan 8.150 nan 0.000 0.444 225 V N -0.354 119.551 119.914 -0.015 0.000 2.427 225 V HA -0.162 3.962 4.120 0.007 0.000 0.248 225 V C 2.361 178.502 176.094 0.078 0.000 1.051 225 V CA 2.201 64.511 62.300 0.017 0.000 1.048 225 V CB -0.389 31.442 31.823 0.014 0.000 0.666 225 V HN 0.561 nan 8.190 nan 0.000 0.456 226 L N -0.394 120.897 121.223 0.113 0.000 2.046 226 L HA -0.106 4.239 4.340 0.007 0.000 0.208 226 L C 2.126 179.133 176.870 0.228 0.000 1.077 226 L CA 2.127 57.082 54.840 0.192 0.000 0.747 226 L CB -0.556 41.664 42.059 0.268 0.000 0.896 226 L HN 0.291 nan 8.230 nan 0.000 0.432 227 L N -0.740 120.606 121.223 0.205 0.000 2.217 227 L HA -0.074 4.270 4.340 0.007 0.000 0.211 227 L C 2.390 179.494 176.870 0.389 0.000 1.107 227 L CA 1.730 56.753 54.840 0.305 0.000 0.783 227 L CB -1.327 40.855 42.059 0.205 0.000 0.919 227 L HN 0.309 nan 8.230 nan 0.000 0.442 228 T N -1.873 112.825 114.554 0.240 0.000 2.777 228 T HA -0.181 4.174 4.350 0.007 0.000 0.266 228 T C 2.075 176.871 174.700 0.159 0.000 1.040 228 T CA 1.565 63.727 62.100 0.103 0.000 1.141 228 T CB -0.453 68.329 68.868 -0.142 0.000 0.868 228 T HN 0.360 nan 8.240 nan 0.000 0.444 229 C N 1.004 120.406 119.300 0.171 0.000 2.432 229 C HA 0.052 4.516 4.460 0.007 0.000 0.277 229 C C 2.620 177.780 174.990 0.284 0.000 1.249 229 C CA 0.055 59.188 59.018 0.190 0.000 1.725 229 C CB -1.370 26.473 27.740 0.172 0.000 2.028 229 C HN 0.454 nan 8.230 nan 0.000 0.477 230 L N 0.295 121.739 121.223 0.369 0.000 2.013 230 L HA -0.193 4.151 4.340 0.007 0.000 0.212 230 L C 2.365 179.540 176.870 0.509 0.000 1.073 230 L CA 2.073 57.215 54.840 0.504 0.000 0.753 230 L CB -1.196 41.232 42.059 0.615 0.000 0.890 230 L HN 0.480 nan 8.230 nan 0.000 0.432 231 Y N -0.303 120.095 120.300 0.164 0.000 2.128 231 Y HA -0.270 4.284 4.550 0.008 0.000 0.284 231 Y C 2.308 178.103 175.900 -0.175 0.000 1.154 231 Y CA 2.060 59.850 58.100 -0.517 0.000 1.149 231 Y CB -0.476 37.677 38.460 -0.513 0.000 0.976 231 Y HN 0.191 nan 8.280 nan 0.000 0.505 232 L N -0.928 120.290 121.223 -0.009 0.000 2.083 232 L HA -0.257 4.088 4.340 0.007 0.000 0.209 232 L C 2.458 179.375 176.870 0.079 0.000 1.083 232 L CA 1.536 56.373 54.840 -0.004 0.000 0.752 232 L CB -0.697 41.428 42.059 0.110 0.000 0.899 232 L HN 0.176 nan 8.230 nan 0.000 0.433 233 S N -1.183 114.618 115.700 0.169 0.000 2.368 233 S HA -0.187 4.287 4.470 0.007 0.000 0.225 233 S C 1.850 176.376 174.600 -0.124 0.000 1.030 233 S CA 1.208 59.497 58.200 0.148 0.000 0.999 233 S CB -0.353 63.067 63.200 0.367 0.000 0.844 233 S HN 0.334 nan 8.310 nan 0.000 0.459 234 Y N 2.078 122.052 120.300 -0.543 0.000 2.200 234 Y HA -0.106 4.448 4.550 0.006 0.000 0.290 234 Y C 2.949 178.525 175.900 -0.541 0.000 1.137 234 Y CA 1.306 58.750 58.100 -1.093 0.000 1.163 234 Y CB -0.486 37.184 38.460 -1.316 0.000 0.988 234 Y HN 0.177 nan 8.280 nan 0.000 0.518 235 S N -1.191 114.351 115.700 -0.262 0.000 2.382 235 S HA -0.232 4.242 4.470 0.007 0.000 0.228 235 S C 1.703 176.306 174.600 0.004 0.000 1.027 235 S CA 1.460 59.578 58.200 -0.135 0.000 0.991 235 S CB -0.552 62.484 63.200 -0.273 0.000 0.823 235 S HN 0.530 nan 8.310 nan 0.000 0.469 236 Y N 0.464 120.696 120.300 -0.113 0.000 2.397 236 Y HA 0.186 4.741 4.550 0.008 0.000 0.292 236 Y C 1.889 177.703 175.900 -0.143 0.000 1.115 236 Y CA 0.898 58.946 58.100 -0.085 0.000 1.208 236 Y CB 0.195 38.649 38.460 -0.010 0.000 1.046 236 Y HN 0.123 nan 8.280 nan 0.000 0.552 237 M N -0.637 118.903 119.600 -0.100 0.000 2.304 237 M HA 0.285 4.770 4.480 0.007 0.000 0.281 237 M C 1.013 177.406 176.300 0.155 0.000 1.014 237 M CA 0.307 55.560 55.300 -0.078 0.000 1.054 237 M CB -0.590 31.881 32.600 -0.215 0.000 1.551 237 M HN 0.122 nan 8.290 nan 0.000 0.548 238 G N 2.208 111.126 108.800 0.197 0.000 2.224 238 G HA2 -0.072 3.892 3.960 0.007 0.000 0.239 238 G HA3 -0.072 3.892 3.960 0.007 0.000 0.239 238 G C 0.760 175.855 174.900 0.325 0.000 1.240 238 G CA -0.112 45.194 45.100 0.343 0.000 0.896 238 G HN 0.372 nan 8.290 nan 0.000 0.496 239 N N 1.231 120.134 118.700 0.339 0.000 2.270 239 N HA -0.053 4.691 4.740 0.007 0.000 0.181 239 N C 1.058 176.669 175.510 0.169 0.000 1.016 239 N CA 0.717 53.883 53.050 0.194 0.000 0.870 239 N CB 0.089 38.673 38.487 0.161 0.000 0.979 239 N HN 0.582 nan 8.380 nan 0.000 0.431 240 E N 0.484 120.814 120.200 0.216 0.000 2.421 240 E HA 0.096 4.450 4.350 0.007 0.000 0.253 240 E C 1.452 178.060 176.600 0.013 0.000 1.277 240 E CA -0.086 56.348 56.400 0.058 0.000 0.968 240 E CB 0.589 30.192 29.700 -0.162 0.000 1.040 240 E HN 0.197 nan 8.360 nan 0.000 0.512 241 I N -2.453 118.085 120.570 -0.053 0.000 3.860 241 I HA 0.266 4.440 4.170 0.007 0.000 0.319 241 I C -0.143 175.937 176.117 -0.061 0.000 1.279 241 I CA -0.141 61.138 61.300 -0.035 0.000 1.220 241 I CB 0.073 38.054 38.000 -0.031 0.000 1.027 241 I HN 0.195 nan 8.210 nan 0.000 0.428 242 S N -0.891 114.691 115.700 -0.197 0.000 2.578 242 S HA 0.643 5.117 4.470 0.007 0.000 0.272 242 S C -1.321 173.053 174.600 -0.378 0.000 1.145 242 S CA -0.741 57.378 58.200 -0.136 0.000 0.835 242 S CB 1.306 64.470 63.200 -0.060 0.000 1.104 242 S HN 0.216 nan 8.310 nan 0.000 0.458 243 Y N -0.379 119.955 120.300 0.056 0.000 2.615 243 Y HA 0.729 5.284 4.550 0.007 0.000 0.341 243 Y C -2.577 173.426 175.900 0.172 0.000 1.089 243 Y CA -1.868 56.293 58.100 0.101 0.000 1.049 243 Y CB 0.848 39.324 38.460 0.027 0.000 1.296 243 Y HN 0.534 nan 8.280 nan 0.000 0.470 244 P HA 0.213 nan 4.420 nan 0.000 0.274 244 P C -0.313 177.212 177.300 0.374 0.000 1.246 244 P CA -0.421 62.852 63.100 0.287 0.000 0.795 244 P CB 0.885 32.710 31.700 0.209 0.000 1.006 245 L N 0.464 121.809 121.223 0.202 0.000 2.857 245 L HA 0.201 4.545 4.340 0.007 0.000 0.249 245 L C 1.686 178.534 176.870 -0.037 0.000 1.172 245 L CA 0.449 55.297 54.840 0.013 0.000 0.980 245 L CB -0.651 41.318 42.059 -0.150 0.000 1.299 245 L HN 0.251 nan 8.230 nan 0.000 0.535 246 K N 1.184 121.604 120.400 0.032 0.000 2.001 246 K HA -0.015 4.309 4.320 0.007 0.000 0.208 246 K C -0.798 175.733 176.600 -0.116 0.000 1.048 246 K CA 1.632 57.893 56.287 -0.044 0.000 0.932 246 K CB -1.122 31.372 32.500 -0.010 0.000 0.715 246 K HN 0.303 nan 8.250 nan 0.000 0.437 247 P HA -0.016 nan 4.420 nan 0.000 0.235 247 P C 0.923 177.951 177.300 -0.453 0.000 1.177 247 P CA 0.717 63.610 63.100 -0.345 0.000 0.785 247 P CB 0.011 31.429 31.700 -0.469 0.000 0.885 248 F N -0.194 119.618 119.950 -0.231 0.000 2.387 248 F HA 0.112 4.642 4.527 0.005 0.000 0.294 248 F C 1.423 176.978 175.800 -0.409 0.000 1.093 248 F CA 0.012 57.860 58.000 -0.254 0.000 1.420 248 F CB -0.636 38.204 39.000 -0.267 0.000 1.086 248 F HN -0.187 nan 8.300 nan 0.000 0.531 249 L N 0.884 121.852 121.223 -0.425 0.000 2.375 249 L HA 0.243 4.587 4.340 0.007 0.000 0.276 249 L C 0.635 177.310 176.870 -0.325 0.000 1.162 249 L CA 0.085 54.563 54.840 -0.603 0.000 0.991 249 L CB 0.522 42.127 42.059 -0.756 0.000 1.315 249 L HN 0.010 nan 8.230 nan 0.000 0.431 250 V N 3.511 123.276 119.914 -0.249 0.000 3.647 250 V HA 0.209 4.333 4.120 0.007 0.000 0.279 250 V C 0.990 176.998 176.094 -0.144 0.000 1.314 250 V CA -0.011 62.172 62.300 -0.195 0.000 1.125 250 V CB -0.064 31.610 31.823 -0.248 0.000 0.907 250 V HN 0.838 nan 8.190 nan 0.000 0.434 251 E N -0.500 119.615 120.200 -0.141 0.000 2.319 251 E HA 0.170 4.524 4.350 0.007 0.000 0.268 251 E C 1.122 177.722 176.600 -0.001 0.000 1.050 251 E CA 0.495 56.875 56.400 -0.034 0.000 0.878 251 E CB 1.703 31.396 29.700 -0.012 0.000 1.066 251 E HN 0.219 nan 8.360 nan 0.000 0.406 252 S N 2.379 118.117 115.700 0.064 0.000 2.388 252 S HA -0.080 4.395 4.470 0.007 0.000 0.223 252 S C 0.903 175.513 174.600 0.015 0.000 1.034 252 S CA 0.138 58.352 58.200 0.024 0.000 0.963 252 S CB 0.098 63.312 63.200 0.023 0.000 0.827 252 S HN 0.629 nan 8.310 nan 0.000 0.481 253 C N 3.885 123.206 119.300 0.034 0.000 2.262 253 C HA 0.437 4.901 4.460 0.007 0.000 0.413 253 C C 1.674 176.698 174.990 0.057 0.000 1.019 253 C CA -0.874 58.170 59.018 0.044 0.000 1.320 253 C CB -1.950 25.820 27.740 0.050 0.000 1.657 253 C HN 0.592 nan 8.230 nan 0.000 0.510 254 K N 1.458 121.886 120.400 0.046 0.000 2.097 254 K HA -0.275 4.049 4.320 0.007 0.000 0.214 254 K C 2.045 178.753 176.600 0.180 0.000 1.052 254 K CA 2.448 58.772 56.287 0.062 0.000 0.932 254 K CB -0.107 32.460 32.500 0.112 0.000 0.716 254 K HN 0.864 nan 8.250 nan 0.000 0.455 255 E N 0.396 120.719 120.200 0.204 0.000 2.065 255 E HA -0.275 4.079 4.350 0.007 0.000 0.201 255 E C 1.922 178.638 176.600 0.194 0.000 1.016 255 E CA 1.527 58.068 56.400 0.236 0.000 0.818 255 E CB -0.147 29.641 29.700 0.147 0.000 0.749 255 E HN 0.366 nan 8.360 nan 0.000 0.453 256 A N 0.490 123.382 122.820 0.121 0.000 1.908 256 A HA -0.192 4.132 4.320 0.007 0.000 0.218 256 A C 2.035 179.645 177.584 0.043 0.000 1.181 256 A CA 1.485 53.568 52.037 0.076 0.000 0.627 256 A CB -0.998 18.035 19.000 0.055 0.000 0.818 256 A HN 0.556 nan 8.150 nan 0.000 0.445 257 F N -0.674 119.206 119.950 -0.117 0.000 2.043 257 F HA -0.243 4.287 4.527 0.004 0.000 0.297 257 F C 2.014 177.669 175.800 -0.243 0.000 1.121 257 F CA 2.071 59.911 58.000 -0.267 0.000 1.199 257 F CB -0.633 38.065 39.000 -0.504 0.000 0.968 257 F HN 0.403 nan 8.300 nan 0.000 0.478 258 W N 0.799 122.152 121.300 0.089 0.000 2.387 258 W HA -0.186 4.478 4.660 0.007 0.000 0.272 258 W C 2.251 178.728 176.519 -0.070 0.000 1.224 258 W CA 0.748 58.098 57.345 0.008 0.000 1.210 258 W CB -0.360 29.165 29.460 0.109 0.000 1.125 258 W HN 0.046 nan 8.180 nan 0.000 0.572 259 D N -0.285 120.181 120.400 0.110 0.000 2.103 259 D HA -0.097 4.547 4.640 0.007 0.000 0.199 259 D C 2.118 178.402 176.300 -0.027 0.000 0.978 259 D CA 1.079 55.112 54.000 0.055 0.000 0.829 259 D CB -0.377 40.452 40.800 0.048 0.000 0.981 259 D HN 0.160 nan 8.370 nan 0.000 0.464 260 R N 0.147 120.574 120.500 -0.121 0.000 2.105 260 R HA -0.106 4.238 4.340 0.007 0.000 0.239 260 R C 2.492 178.704 176.300 -0.146 0.000 1.135 260 R CA 0.857 56.870 56.100 -0.145 0.000 0.967 260 R CB -0.405 29.773 30.300 -0.204 0.000 0.861 260 R HN 0.238 nan 8.270 nan 0.000 0.442 261 C N 0.464 119.640 119.300 -0.207 0.000 2.429 261 C HA -0.083 4.381 4.460 0.007 0.000 0.277 261 C C 2.576 177.577 174.990 0.017 0.000 1.262 261 C CA 0.607 59.572 59.018 -0.088 0.000 1.733 261 C CB -0.847 26.891 27.740 -0.002 0.000 2.010 261 C HN 0.441 nan 8.230 nan 0.000 0.483 262 L N 0.237 121.485 121.223 0.040 0.000 2.072 262 L HA -0.088 4.256 4.340 0.007 0.000 0.205 262 L C 2.679 179.560 176.870 0.019 0.000 1.079 262 L CA 1.211 56.079 54.840 0.047 0.000 0.752 262 L CB -0.733 41.361 42.059 0.058 0.000 0.906 262 L HN 0.281 nan 8.230 nan 0.000 0.436 263 S N -0.088 115.614 115.700 0.003 0.000 2.351 263 S HA -0.187 4.288 4.470 0.007 0.000 0.220 263 S C 2.037 176.631 174.600 -0.011 0.000 1.035 263 S CA 1.572 59.769 58.200 -0.005 0.000 1.031 263 S CB -0.406 62.786 63.200 -0.014 0.000 0.928 263 S HN 0.158 nan 8.310 nan 0.000 0.433 264 V N 2.134 122.036 119.914 -0.020 0.000 2.332 264 V HA -0.184 3.940 4.120 0.007 0.000 0.248 264 V C 2.092 178.175 176.094 -0.017 0.000 1.055 264 V CA 1.578 63.865 62.300 -0.022 0.000 1.038 264 V CB -0.738 31.071 31.823 -0.023 0.000 0.651 264 V HN 0.439 nan 8.190 nan 0.000 0.450 265 I N 0.536 121.105 120.570 -0.001 0.000 2.226 265 I HA -0.221 3.953 4.170 0.007 0.000 0.245 265 I C 2.236 178.353 176.117 0.000 0.000 1.100 265 I CA 1.422 62.726 61.300 0.006 0.000 1.374 265 I CB -0.476 37.547 38.000 0.037 0.000 1.057 265 I HN 0.383 nan 8.210 nan 0.000 0.413 266 N N 0.375 119.077 118.700 0.004 0.000 2.453 266 N HA -0.096 4.648 4.740 0.007 0.000 0.183 266 N C 1.672 177.177 175.510 -0.008 0.000 1.041 266 N CA 0.858 53.910 53.050 0.002 0.000 0.900 266 N CB 0.131 38.622 38.487 0.007 0.000 0.961 266 N HN 0.349 nan 8.380 nan 0.000 0.443 267 L N -0.471 120.742 121.223 -0.017 0.000 2.425 267 L HA 0.218 4.563 4.340 0.007 0.000 0.215 267 L C 0.733 177.578 176.870 -0.041 0.000 1.065 267 L CA 0.647 55.471 54.840 -0.026 0.000 0.842 267 L CB 0.142 42.187 42.059 -0.024 0.000 1.033 267 L HN -0.026 nan 8.230 nan 0.000 0.474 268 M N -0.978 118.590 119.600 -0.053 0.000 2.313 268 M HA 0.127 4.611 4.480 0.007 0.000 0.273 268 M C 2.126 178.367 176.300 -0.098 0.000 1.049 268 M CA 0.445 55.694 55.300 -0.085 0.000 1.004 268 M CB -0.638 31.892 32.600 -0.116 0.000 1.461 268 M HN 0.209 nan 8.290 nan 0.000 0.514 269 S N 0.493 116.155 115.700 -0.062 0.000 2.402 269 S HA -0.137 4.337 4.470 0.007 0.000 0.233 269 S C 1.875 176.453 174.600 -0.037 0.000 1.030 269 S CA 2.130 60.299 58.200 -0.051 0.000 1.003 269 S CB -0.157 63.043 63.200 0.000 0.000 0.813 269 S HN 0.444 nan 8.310 nan 0.000 0.477 270 S N 1.794 117.475 115.700 -0.032 0.000 2.357 270 S HA 0.057 4.532 4.470 0.007 0.000 0.221 270 S C 1.904 176.491 174.600 -0.021 0.000 1.031 270 S CA 1.099 59.288 58.200 -0.019 0.000 0.982 270 S CB -0.316 62.864 63.200 -0.033 0.000 0.853 270 S HN 0.623 nan 8.310 nan 0.000 0.458 271 K N 0.965 121.338 120.400 -0.045 0.000 2.148 271 K HA 0.079 4.404 4.320 0.007 0.000 0.204 271 K C 2.066 178.673 176.600 0.012 0.000 1.050 271 K CA 1.057 57.349 56.287 0.009 0.000 0.942 271 K CB -0.247 32.253 32.500 -0.001 0.000 0.724 271 K HN 0.316 nan 8.250 nan 0.000 0.446 272 M N 0.175 119.689 119.600 -0.143 0.000 2.213 272 M HA -0.142 4.342 4.480 0.007 0.000 0.263 272 M C 1.997 178.323 176.300 0.044 0.000 1.062 272 M CA 1.094 56.230 55.300 -0.273 0.000 1.105 272 M CB -0.057 32.191 32.600 -0.587 0.000 1.385 272 M HN 0.106 nan 8.290 nan 0.000 0.417 273 L N -0.250 121.042 121.223 0.116 0.000 2.249 273 L HA -0.039 4.306 4.340 0.007 0.000 0.207 273 L C 2.301 179.306 176.870 0.226 0.000 1.090 273 L CA 1.547 56.546 54.840 0.265 0.000 0.802 273 L CB -0.574 41.612 42.059 0.212 0.000 0.947 273 L HN 0.281 nan 8.230 nan 0.000 0.453 274 Q N -0.258 119.656 119.800 0.190 0.000 2.046 274 Q HA -0.235 4.109 4.340 0.007 0.000 0.200 274 Q C 2.350 178.595 176.000 0.409 0.000 0.975 274 Q CA 2.197 58.136 55.803 0.228 0.000 0.836 274 Q CB -0.302 28.481 28.738 0.075 0.000 0.896 274 Q HN 0.605 nan 8.270 nan 0.000 0.428 275 I N 1.041 121.903 120.570 0.487 0.000 2.399 275 I HA -0.327 3.847 4.170 0.007 0.000 0.254 275 I C 1.639 177.923 176.117 0.278 0.000 1.146 275 I CA 1.068 62.567 61.300 0.331 0.000 1.412 275 I CB -0.054 38.025 38.000 0.130 0.000 1.076 275 I HN 0.339 nan 8.210 nan 0.000 0.432 276 N N 0.485 119.345 118.700 0.266 0.000 2.305 276 N HA 0.032 4.776 4.740 0.007 0.000 0.179 276 N C 1.660 177.243 175.510 0.122 0.000 1.019 276 N CA 1.280 54.432 53.050 0.171 0.000 0.869 276 N CB 0.054 38.684 38.487 0.238 0.000 1.000 276 N HN 0.371 nan 8.380 nan 0.000 0.431 277 A N -0.207 122.707 122.820 0.157 0.000 2.218 277 A HA 0.006 4.330 4.320 0.007 0.000 0.209 277 A C 0.229 177.891 177.584 0.130 0.000 1.168 277 A CA 0.407 52.516 52.037 0.119 0.000 0.804 277 A CB 0.212 19.278 19.000 0.110 0.000 0.834 277 A HN 0.094 nan 8.150 nan 0.000 0.482 278 D N -1.149 119.364 120.400 0.189 0.000 2.375 278 D HA 0.348 4.993 4.640 0.007 0.000 0.259 278 D C -2.299 174.160 176.300 0.265 0.000 1.235 278 D CA -1.964 52.166 54.000 0.217 0.000 0.924 278 D CB 1.346 42.291 40.800 0.242 0.000 1.143 278 D HN -0.102 nan 8.370 nan 0.000 0.529 279 P HA -0.201 nan 4.420 nan 0.000 0.217 279 P C 1.055 178.524 177.300 0.283 0.000 1.151 279 P CA 1.205 64.437 63.100 0.220 0.000 0.849 279 P CB 0.178 31.965 31.700 0.145 0.000 0.787 280 H N -1.810 117.364 119.070 0.174 0.000 2.321 280 H HA -0.203 4.357 4.556 0.007 0.000 0.300 280 H C 1.965 177.422 175.328 0.216 0.000 1.087 280 H CA 1.633 57.778 56.048 0.161 0.000 1.319 280 H CB -1.105 28.734 29.762 0.128 0.000 1.379 280 H HN 0.039 nan 8.280 nan 0.000 0.501 281 Y N 0.037 120.380 120.300 0.073 0.000 2.181 281 Y HA -0.213 4.341 4.550 0.006 0.000 0.288 281 Y C 2.185 178.116 175.900 0.051 0.000 1.146 281 Y CA 1.610 59.713 58.100 0.005 0.000 1.164 281 Y CB -1.159 37.342 38.460 0.069 0.000 0.982 281 Y HN 0.315 nan 8.280 nan 0.000 0.515 282 F N 0.536 120.427 119.950 -0.098 0.000 2.095 282 F HA -0.230 4.301 4.527 0.007 0.000 0.298 282 F C 2.344 178.098 175.800 -0.076 0.000 1.104 282 F CA 2.470 60.375 58.000 -0.158 0.000 1.232 282 F CB -0.970 38.002 39.000 -0.046 0.000 0.987 282 F HN -0.029 nan 8.300 nan 0.000 0.475 283 T N 0.401 114.915 114.554 -0.066 0.000 2.788 283 T HA -0.204 4.150 4.350 0.007 0.000 0.268 283 T C 1.866 176.498 174.700 -0.113 0.000 1.044 283 T CA 1.696 63.759 62.100 -0.063 0.000 1.139 283 T CB -0.200 68.703 68.868 0.059 0.000 0.867 283 T HN 0.444 nan 8.240 nan 0.000 0.454 284 Q N 0.195 119.885 119.800 -0.183 0.000 2.046 284 Q HA -0.060 4.284 4.340 0.007 0.000 0.200 284 Q C 2.574 178.468 176.000 -0.177 0.000 0.975 284 Q CA 1.225 56.929 55.803 -0.165 0.000 0.836 284 Q CB -0.390 28.271 28.738 -0.127 0.000 0.896 284 Q HN 0.380 nan 8.270 nan 0.000 0.428 285 V N 0.948 120.696 119.914 -0.276 0.000 2.295 285 V HA -0.247 3.877 4.120 0.007 0.000 0.246 285 V C 2.033 178.000 176.094 -0.211 0.000 1.049 285 V CA 1.855 64.015 62.300 -0.234 0.000 1.024 285 V CB -0.745 30.838 31.823 -0.400 0.000 0.648 285 V HN 0.306 nan 8.190 nan 0.000 0.447 286 F N 1.205 120.850 119.950 -0.509 0.000 2.161 286 F HA -0.220 4.311 4.527 0.007 0.000 0.300 286 F C 2.660 178.257 175.800 -0.338 0.000 1.089 286 F CA 1.865 59.556 58.000 -0.514 0.000 1.282 286 F CB -0.566 37.991 39.000 -0.738 0.000 1.010 286 F HN 0.116 nan 8.300 nan 0.000 0.485 287 S N -0.005 115.403 115.700 -0.488 0.000 2.355 287 S HA -0.181 4.293 4.470 0.007 0.000 0.222 287 S C 1.837 176.189 174.600 -0.414 0.000 1.031 287 S CA 1.573 59.480 58.200 -0.488 0.000 0.993 287 S CB -0.631 62.439 63.200 -0.216 0.000 0.859 287 S HN 0.520 nan 8.310 nan 0.000 0.453 288 D N 1.386 121.621 120.400 -0.274 0.000 2.123 288 D HA -0.114 4.531 4.640 0.007 0.000 0.196 288 D C 1.953 178.019 176.300 -0.390 0.000 0.992 288 D CA 1.004 54.890 54.000 -0.191 0.000 0.833 288 D CB -0.661 40.143 40.800 0.006 0.000 0.954 288 D HN 0.377 nan 8.370 nan 0.000 0.455 289 L N 1.493 122.300 121.223 -0.694 0.000 2.042 289 L HA -0.175 4.169 4.340 0.007 0.000 0.210 289 L C 2.094 178.584 176.870 -0.633 0.000 1.076 289 L CA 1.796 55.988 54.840 -1.079 0.000 0.749 289 L CB -0.539 40.875 42.059 -1.076 0.000 0.893 289 L HN -0.122 nan 8.230 nan 0.000 0.432 290 K N -0.667 119.363 120.400 -0.616 0.000 2.032 290 K HA -0.195 4.129 4.320 0.007 0.000 0.209 290 K C 1.693 178.112 176.600 -0.302 0.000 1.048 290 K CA 1.711 57.707 56.287 -0.485 0.000 0.927 290 K CB -0.121 32.022 32.500 -0.596 0.000 0.712 290 K HN 0.444 nan 8.250 nan 0.000 0.441 291 N N 0.905 119.447 118.700 -0.264 0.000 2.515 291 N HA -0.101 4.644 4.740 0.007 0.000 0.185 291 N C 1.080 176.524 175.510 -0.111 0.000 1.109 291 N CA 0.610 53.566 53.050 -0.156 0.000 0.903 291 N CB 0.196 38.611 38.487 -0.119 0.000 0.969 291 N HN 0.247 nan 8.380 nan 0.000 0.450 292 E N 0.685 120.798 120.200 -0.146 0.000 2.338 292 E HA 0.001 4.355 4.350 0.007 0.000 0.197 292 E C 0.748 177.332 176.600 -0.027 0.000 1.007 292 E CA 0.145 56.516 56.400 -0.049 0.000 0.849 292 E CB -0.047 29.605 29.700 -0.081 0.000 0.774 292 E HN 0.094 nan 8.360 nan 0.000 0.506 293 S N 0.000 115.658 115.700 -0.070 0.000 2.498 293 S HA 0.000 4.474 4.470 0.007 0.000 0.327 293 S CA 0.000 58.170 58.200 -0.051 0.000 1.107 293 S CB 0.000 63.159 63.200 -0.069 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517