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 3mk8_1_A DATA FIRST_RESID 172 DATA SEQUENCE DELYRQSLEI ISRYLREQAT GAXXXXXXXX SGATSRKALE TLRRVGDGVQ DATA SEQUENCE RNHETAFQGM LRKLDIKNED DVKSLSRVMI HVFSDGVTNW GRIVTLISFG DATA SEQUENCE AFVAKHLKTI NQESCIEPLA ESITDVLVRT KRDWLVKQRG WDGFVEFFH 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 172 D HA 0.000 nan 4.640 nan 0.000 0.175 172 D C 0.000 176.383 176.300 0.139 0.000 2.045 172 D CA 0.000 54.050 54.000 0.084 0.000 0.868 172 D CB 0.000 40.824 40.800 0.040 0.000 0.688 173 E N 0.268 120.541 120.200 0.121 0.000 2.216 173 E HA 0.179 4.706 4.350 0.294 0.000 0.192 173 E C 1.968 178.660 176.600 0.154 0.000 0.973 173 E CA 0.553 57.026 56.400 0.121 0.000 0.851 173 E CB -0.179 29.574 29.700 0.088 0.000 0.804 173 E HN 0.284 nan 8.360 nan 0.000 0.477 174 L N 0.091 121.414 121.223 0.167 0.000 2.056 174 L HA -0.064 4.453 4.340 0.294 0.000 0.207 174 L C 2.114 179.129 176.870 0.241 0.000 1.078 174 L CA 1.744 56.703 54.840 0.199 0.000 0.749 174 L CB -0.841 41.312 42.059 0.157 0.000 0.901 174 L HN 0.306 nan 8.230 nan 0.000 0.433 175 Y N -0.122 120.245 120.300 0.112 0.000 2.200 175 Y HA -0.213 4.521 4.550 0.307 0.000 0.290 175 Y C 2.690 178.651 175.900 0.101 0.000 1.137 175 Y CA 1.634 59.798 58.100 0.106 0.000 1.163 175 Y CB -0.045 38.457 38.460 0.070 0.000 0.988 175 Y HN 0.075 nan 8.280 nan 0.000 0.518 176 R N -0.024 120.636 120.500 0.268 0.000 2.081 176 R HA -0.224 4.292 4.340 0.294 0.000 0.235 176 R C 2.421 178.739 176.300 0.031 0.000 1.131 176 R CA 1.844 58.036 56.100 0.154 0.000 0.960 176 R CB -0.429 29.961 30.300 0.149 0.000 0.856 176 R HN 0.512 nan 8.270 nan 0.000 0.436 177 Q N 0.379 120.211 119.800 0.053 0.000 2.020 177 Q HA -0.139 4.377 4.340 0.294 0.000 0.202 177 Q C 1.979 177.920 176.000 -0.099 0.000 0.982 177 Q CA 2.015 57.807 55.803 -0.019 0.000 0.838 177 Q CB 0.051 28.823 28.738 0.057 0.000 0.899 177 Q HN 0.174 nan 8.270 nan 0.000 0.423 178 S N 1.059 116.824 115.700 0.108 0.000 2.365 178 S HA -0.196 4.450 4.470 0.294 0.000 0.225 178 S C 1.816 176.386 174.600 -0.050 0.000 1.039 178 S CA 1.398 59.739 58.200 0.233 0.000 1.033 178 S CB -0.494 62.910 63.200 0.339 0.000 0.887 178 S HN 0.416 nan 8.310 nan 0.000 0.447 179 L N 1.929 123.031 121.223 -0.201 0.000 2.046 179 L HA -0.075 4.441 4.340 0.294 0.000 0.208 179 L C 2.287 179.080 176.870 -0.128 0.000 1.077 179 L CA 2.032 56.738 54.840 -0.223 0.000 0.747 179 L CB -0.818 41.043 42.059 -0.329 0.000 0.896 179 L HN 0.370 nan 8.230 nan 0.000 0.432 180 E N -0.264 119.862 120.200 -0.124 0.000 2.038 180 E HA -0.263 4.263 4.350 0.294 0.000 0.195 180 E C 2.257 178.770 176.600 -0.147 0.000 1.000 180 E CA 2.079 58.413 56.400 -0.109 0.000 0.803 180 E CB -0.305 29.334 29.700 -0.102 0.000 0.750 180 E HN 0.628 nan 8.360 nan 0.000 0.448 181 I N 0.700 121.109 120.570 -0.269 0.000 2.208 181 I HA -0.300 4.046 4.170 0.294 0.000 0.245 181 I C 2.408 178.416 176.117 -0.182 0.000 1.097 181 I CA 1.137 62.220 61.300 -0.362 0.000 1.363 181 I CB -0.184 37.291 38.000 -0.875 0.000 1.051 181 I HN 0.248 nan 8.210 nan 0.000 0.413 182 I N -0.500 120.003 120.570 -0.111 0.000 2.406 182 I HA -0.187 4.159 4.170 0.294 0.000 0.249 182 I C 2.560 178.711 176.117 0.056 0.000 1.122 182 I CA 0.836 62.156 61.300 0.033 0.000 1.431 182 I CB -0.176 37.865 38.000 0.069 0.000 1.087 182 I HN 0.093 nan 8.210 nan 0.000 0.424 183 S N 0.664 116.364 115.700 0.000 0.000 2.356 183 S HA -0.148 4.498 4.470 0.294 0.000 0.223 183 S C 2.067 176.671 174.600 0.007 0.000 1.032 183 S CA 1.237 59.438 58.200 0.001 0.000 1.005 183 S CB -0.256 62.934 63.200 -0.016 0.000 0.867 183 S HN 0.349 nan 8.310 nan 0.000 0.449 184 R N -0.429 120.073 120.500 0.005 0.000 2.091 184 R HA -0.121 4.395 4.340 0.294 0.000 0.238 184 R C 2.249 178.586 176.300 0.062 0.000 1.136 184 R CA 1.603 57.712 56.100 0.015 0.000 0.959 184 R CB -0.485 29.813 30.300 -0.003 0.000 0.856 184 R HN 0.465 nan 8.270 nan 0.000 0.437 185 Y N 1.197 121.475 120.300 -0.036 0.000 2.163 185 Y HA -0.167 4.586 4.550 0.338 0.000 0.288 185 Y C 1.883 177.787 175.900 0.008 0.000 1.136 185 Y CA 1.237 59.332 58.100 -0.008 0.000 1.147 185 Y CB -0.245 38.217 38.460 0.004 0.000 0.987 185 Y HN -0.104 nan 8.280 nan 0.000 0.509 186 L N 0.297 121.471 121.223 -0.082 0.000 2.093 186 L HA -0.133 4.383 4.340 0.294 0.000 0.208 186 L C 2.482 179.268 176.870 -0.139 0.000 1.085 186 L CA 1.600 56.345 54.840 -0.158 0.000 0.755 186 L CB -0.716 41.318 42.059 -0.042 0.000 0.904 186 L HN 0.111 nan 8.230 nan 0.000 0.435 187 R N -0.853 119.599 120.500 -0.081 0.000 2.090 187 R HA -0.149 4.367 4.340 0.294 0.000 0.228 187 R C 2.145 178.399 176.300 -0.076 0.000 1.110 187 R CA 1.155 57.215 56.100 -0.066 0.000 0.973 187 R CB -0.232 30.046 30.300 -0.037 0.000 0.869 187 R HN 0.450 nan 8.270 nan 0.000 0.440 188 E N 1.005 121.156 120.200 -0.081 0.000 2.072 188 E HA -0.181 4.345 4.350 0.294 0.000 0.191 188 E C 1.475 178.011 176.600 -0.107 0.000 0.985 188 E CA 0.932 57.292 56.400 -0.068 0.000 0.801 188 E CB 0.211 29.898 29.700 -0.021 0.000 0.750 188 E HN 0.256 nan 8.360 nan 0.000 0.452 189 Q N -0.387 119.289 119.800 -0.206 0.000 2.515 189 Q HA 0.022 4.538 4.340 0.294 0.000 0.212 189 Q C 0.127 176.045 176.000 -0.137 0.000 0.970 189 Q CA 0.591 56.270 55.803 -0.207 0.000 0.941 189 Q CB 0.567 29.083 28.738 -0.370 0.000 0.998 189 Q HN 0.185 nan 8.270 nan 0.000 0.518 190 A N 1.219 123.971 122.820 -0.113 0.000 3.215 190 A HA 0.442 4.939 4.320 0.294 0.000 0.269 190 A C 0.690 178.235 177.584 -0.066 0.000 1.517 190 A CA 0.416 52.400 52.037 -0.089 0.000 1.221 190 A CB -1.019 17.932 19.000 -0.083 0.000 1.160 190 A HN 0.411 nan 8.150 nan 0.000 0.620 191 T N -1.009 113.509 114.554 -0.059 0.000 3.357 191 T HA 0.221 4.747 4.350 0.294 0.000 0.422 191 T C 1.445 176.123 174.700 -0.036 0.000 0.768 191 T CA 1.731 63.806 62.100 -0.042 0.000 2.153 191 T CB -1.476 67.368 68.868 -0.041 0.000 1.688 191 T HN 2.325 nan 8.240 nan 0.000 0.659 192 G N -0.987 107.794 108.800 -0.033 0.000 2.565 192 G HA2 1.084 5.220 3.960 0.294 0.000 0.142 192 G HA3 1.084 5.220 3.960 0.294 0.000 0.142 192 G C -0.342 174.546 174.900 -0.020 0.000 1.181 192 G CA 1.326 46.411 45.100 -0.026 0.000 1.066 192 G HN 2.597 nan 8.290 nan 0.000 0.530 203 G N 0.219 109.010 108.800 -0.014 0.000 2.519 203 G HA2 0.636 4.772 3.960 0.294 0.000 0.292 203 G HA3 0.636 4.772 3.960 0.294 0.000 0.292 203 G C 0.102 174.996 174.900 -0.011 0.000 1.507 203 G CA 0.150 45.244 45.100 -0.009 0.000 0.806 203 G HN 0.295 nan 8.290 nan 0.000 0.523 204 A N -0.031 122.791 122.820 0.003 0.000 1.887 204 A HA 0.283 4.779 4.320 0.294 0.000 0.210 204 A C 2.344 179.933 177.584 0.009 0.000 1.221 204 A CA 2.415 54.455 52.037 0.006 0.000 0.635 204 A CB -0.829 18.180 19.000 0.014 0.000 0.881 204 A HN 0.816 nan 8.150 nan 0.000 0.456 205 T N 0.811 115.382 114.554 0.028 0.000 2.803 205 T HA -0.121 4.405 4.350 0.294 0.000 0.269 205 T C 2.092 176.800 174.700 0.013 0.000 1.052 205 T CA 1.781 63.914 62.100 0.054 0.000 1.136 205 T CB -0.318 68.615 68.868 0.109 0.000 0.864 205 T HN 0.437 nan 8.240 nan 0.000 0.467 206 S N 0.510 116.179 115.700 -0.052 0.000 2.419 206 S HA -0.076 4.570 4.470 0.294 0.000 0.233 206 S C 1.970 176.505 174.600 -0.107 0.000 1.016 206 S CA 0.806 58.914 58.200 -0.154 0.000 0.974 206 S CB -0.161 62.945 63.200 -0.157 0.000 0.786 206 S HN 0.458 nan 8.310 nan 0.000 0.492 207 R N 1.533 122.004 120.500 -0.049 0.000 2.061 207 R HA -0.014 4.502 4.340 0.294 0.000 0.230 207 R C 2.019 178.309 176.300 -0.018 0.000 1.140 207 R CA 1.354 57.435 56.100 -0.032 0.000 0.940 207 R CB -0.140 30.150 30.300 -0.017 0.000 0.839 207 R HN 0.256 nan 8.270 nan 0.000 0.429 208 K N 0.062 120.463 120.400 0.002 0.000 2.148 208 K HA -0.063 4.433 4.320 0.294 0.000 0.204 208 K C 2.078 178.708 176.600 0.049 0.000 1.050 208 K CA 1.079 57.374 56.287 0.014 0.000 0.942 208 K CB -0.090 32.421 32.500 0.019 0.000 0.724 208 K HN 0.232 nan 8.250 nan 0.000 0.446 209 A N 1.873 124.741 122.820 0.080 0.000 1.865 209 A HA -0.185 4.311 4.320 0.294 0.000 0.217 209 A C 2.113 179.765 177.584 0.114 0.000 1.191 209 A CA 1.278 53.432 52.037 0.196 0.000 0.623 209 A CB -0.640 18.365 19.000 0.008 0.000 0.826 209 A HN 0.214 nan 8.150 nan 0.000 0.444 210 L N -0.080 121.117 121.223 -0.043 0.000 2.079 210 L HA -0.150 4.366 4.340 0.294 0.000 0.210 210 L C 2.229 179.090 176.870 -0.014 0.000 1.081 210 L CA 2.781 57.586 54.840 -0.057 0.000 0.752 210 L CB -0.871 41.153 42.059 -0.060 0.000 0.896 210 L HN 0.543 nan 8.230 nan 0.000 0.433 211 E N -1.025 119.174 120.200 -0.001 0.000 2.072 211 E HA -0.150 4.377 4.350 0.294 0.000 0.191 211 E C 2.025 178.613 176.600 -0.021 0.000 0.985 211 E CA 1.882 58.279 56.400 -0.006 0.000 0.801 211 E CB -0.446 29.247 29.700 -0.013 0.000 0.750 211 E HN 0.466 nan 8.360 nan 0.000 0.452 212 T N 1.138 115.686 114.554 -0.010 0.000 2.720 212 T HA -0.146 4.380 4.350 0.294 0.000 0.268 212 T C 1.597 176.261 174.700 -0.060 0.000 1.037 212 T CA 1.322 63.378 62.100 -0.075 0.000 1.144 212 T CB -0.373 68.402 68.868 -0.156 0.000 0.864 212 T HN 0.136 nan 8.240 nan 0.000 0.444 213 L N 1.135 122.403 121.223 0.074 0.000 2.141 213 L HA 0.071 4.587 4.340 0.294 0.000 0.209 213 L C 2.333 179.014 176.870 -0.315 0.000 1.094 213 L CA 1.505 56.305 54.840 -0.066 0.000 0.763 213 L CB -0.528 41.412 42.059 -0.199 0.000 0.908 213 L HN 0.086 nan 8.230 nan 0.000 0.437 214 R N -0.853 119.556 120.500 -0.150 0.000 2.070 214 R HA -0.153 4.363 4.340 0.294 0.000 0.232 214 R C 2.428 178.740 176.300 0.019 0.000 1.138 214 R CA 1.622 57.731 56.100 0.014 0.000 0.936 214 R CB -0.480 29.862 30.300 0.069 0.000 0.839 214 R HN 0.330 nan 8.270 nan 0.000 0.429 215 R N 0.736 121.219 120.500 -0.028 0.000 2.088 215 R HA -0.145 4.371 4.340 0.294 0.000 0.232 215 R C 2.157 178.423 176.300 -0.058 0.000 1.136 215 R CA 2.011 58.089 56.100 -0.036 0.000 0.926 215 R CB -0.468 29.796 30.300 -0.061 0.000 0.837 215 R HN 0.089 nan 8.270 nan 0.000 0.429 216 V N 0.354 120.179 119.914 -0.149 0.000 2.407 216 V HA -0.150 4.146 4.120 0.294 0.000 0.248 216 V C 2.424 178.465 176.094 -0.090 0.000 1.055 216 V CA 1.981 64.152 62.300 -0.215 0.000 1.049 216 V CB -0.865 30.594 31.823 -0.606 0.000 0.662 216 V HN 0.692 nan 8.190 nan 0.000 0.455 217 G N -0.154 108.616 108.800 -0.051 0.000 2.404 217 G HA2 -0.230 3.906 3.960 0.294 0.000 0.215 217 G HA3 -0.230 3.906 3.960 0.294 0.000 0.215 217 G C 1.196 176.224 174.900 0.213 0.000 1.174 217 G CA 0.995 46.154 45.100 0.098 0.000 0.780 217 G HN 0.514 nan 8.290 nan 0.000 0.537 218 D N 0.766 121.282 120.400 0.192 0.000 2.144 218 D HA -0.049 4.767 4.640 0.294 0.000 0.199 218 D C 2.614 178.971 176.300 0.095 0.000 0.984 218 D CA 1.213 55.312 54.000 0.166 0.000 0.834 218 D CB -0.830 40.049 40.800 0.132 0.000 0.955 218 D HN 0.305 nan 8.370 nan 0.000 0.465 219 G N 0.838 109.672 108.800 0.057 0.000 2.459 219 G HA2 -0.239 3.897 3.960 0.294 0.000 0.217 219 G HA3 -0.239 3.897 3.960 0.294 0.000 0.217 219 G C 1.858 176.773 174.900 0.026 0.000 1.183 219 G CA 1.009 46.125 45.100 0.026 0.000 0.776 219 G HN 0.252 nan 8.290 nan 0.000 0.552 220 V N 0.621 120.576 119.914 0.068 0.000 2.332 220 V HA -0.288 4.008 4.120 0.294 0.000 0.248 220 V C 2.916 179.004 176.094 -0.011 0.000 1.055 220 V CA 2.379 64.744 62.300 0.108 0.000 1.038 220 V CB -0.683 31.215 31.823 0.125 0.000 0.651 220 V HN 0.451 nan 8.190 nan 0.000 0.450 221 Q N -0.565 119.228 119.800 -0.012 0.000 2.046 221 Q HA -0.205 4.311 4.340 0.294 0.000 0.200 221 Q C 2.507 178.442 176.000 -0.107 0.000 0.975 221 Q CA 1.613 57.366 55.803 -0.084 0.000 0.836 221 Q CB -0.208 28.637 28.738 0.178 0.000 0.896 221 Q HN 0.551 nan 8.270 nan 0.000 0.428 222 R N 0.602 121.079 120.500 -0.039 0.000 2.080 222 R HA -0.114 4.403 4.340 0.294 0.000 0.236 222 R C 1.876 178.082 176.300 -0.156 0.000 1.137 222 R CA 1.590 57.656 56.100 -0.057 0.000 0.943 222 R CB -0.167 30.116 30.300 -0.028 0.000 0.846 222 R HN 0.217 nan 8.270 nan 0.000 0.431 223 N N -0.129 118.431 118.700 -0.233 0.000 2.443 223 N HA -0.112 4.804 4.740 0.294 0.000 0.184 223 N C 0.023 175.045 175.510 -0.814 0.000 1.037 223 N CA 1.215 53.975 53.050 -0.483 0.000 0.896 223 N CB 0.032 38.193 38.487 -0.543 0.000 0.959 223 N HN 0.446 nan 8.380 nan 0.000 0.442 224 H N -1.986 116.886 119.070 -0.331 0.000 2.750 224 H HA 0.192 4.926 4.556 0.296 0.000 0.239 224 H C 0.599 175.662 175.328 -0.442 0.000 1.210 224 H CA -0.305 55.492 56.048 -0.418 0.000 0.936 224 H CB 0.190 29.561 29.762 -0.652 0.000 2.074 224 H HN 0.144 nan 8.280 nan 0.000 0.622 225 E N 0.513 120.590 120.200 -0.205 0.000 2.331 225 E HA -0.133 4.393 4.350 0.294 0.000 0.199 225 E C 0.754 177.346 176.600 -0.013 0.000 1.008 225 E CA 1.590 57.925 56.400 -0.107 0.000 0.843 225 E CB 0.350 30.059 29.700 0.015 0.000 0.761 225 E HN 0.393 nan 8.360 nan 0.000 0.507 226 T N -0.673 113.874 114.554 -0.012 0.000 3.046 226 T HA 0.188 4.714 4.350 0.294 0.000 0.242 226 T C 1.747 176.487 174.700 0.066 0.000 1.018 226 T CA 0.497 62.623 62.100 0.043 0.000 1.131 226 T CB 0.084 68.968 68.868 0.027 0.000 0.904 226 T HN 0.255 nan 8.240 nan 0.000 0.459 227 A N 1.164 124.020 122.820 0.060 0.000 1.933 227 A HA 0.000 4.497 4.320 0.294 0.000 0.218 227 A C 1.851 179.558 177.584 0.205 0.000 1.175 227 A CA 1.278 53.380 52.037 0.108 0.000 0.628 227 A CB -0.833 18.237 19.000 0.117 0.000 0.814 227 A HN 0.386 nan 8.150 nan 0.000 0.444 228 F N -0.440 119.436 119.950 -0.123 0.000 2.206 228 F HA -0.054 4.634 4.527 0.269 0.000 0.298 228 F C 2.488 178.318 175.800 0.049 0.000 1.090 228 F CA 1.426 59.327 58.000 -0.164 0.000 1.323 228 F CB -0.893 37.723 39.000 -0.641 0.000 1.028 228 F HN 0.287 nan 8.300 nan 0.000 0.492 229 Q N 0.220 120.167 119.800 0.245 0.000 2.167 229 Q HA -0.041 4.475 4.340 0.294 0.000 0.202 229 Q C 2.390 178.512 176.000 0.204 0.000 0.970 229 Q CA 1.647 57.650 55.803 0.334 0.000 0.855 229 Q CB -0.845 28.061 28.738 0.280 0.000 0.911 229 Q HN 0.342 nan 8.270 nan 0.000 0.438 230 G N -0.318 108.569 108.800 0.146 0.000 2.422 230 G HA2 -0.198 3.938 3.960 0.294 0.000 0.218 230 G HA3 -0.198 3.938 3.960 0.294 0.000 0.218 230 G C 1.322 176.267 174.900 0.076 0.000 1.140 230 G CA 0.773 45.927 45.100 0.090 0.000 0.775 230 G HN 0.327 nan 8.290 nan 0.000 0.545 231 M N -0.559 119.092 119.600 0.085 0.000 2.160 231 M HA 0.113 4.770 4.480 0.294 0.000 0.264 231 M C 2.399 178.802 176.300 0.172 0.000 1.073 231 M CA 0.689 56.012 55.300 0.039 0.000 1.142 231 M CB -0.312 32.164 32.600 -0.208 0.000 1.358 231 M HN 0.235 nan 8.290 nan 0.000 0.422 232 L N 0.745 122.150 121.223 0.302 0.000 2.081 232 L HA -0.215 4.301 4.340 0.294 0.000 0.212 232 L C 2.480 179.391 176.870 0.069 0.000 1.080 232 L CA 1.935 56.903 54.840 0.214 0.000 0.754 232 L CB -0.748 41.423 42.059 0.186 0.000 0.893 232 L HN 0.216 nan 8.230 nan 0.000 0.433 233 R N -0.604 119.935 120.500 0.065 0.000 2.055 233 R HA -0.197 4.319 4.340 0.294 0.000 0.228 233 R C 2.249 178.571 176.300 0.036 0.000 1.143 233 R CA 1.512 57.631 56.100 0.032 0.000 0.945 233 R CB -0.272 30.051 30.300 0.038 0.000 0.841 233 R HN 0.115 nan 8.270 nan 0.000 0.429 234 K N 0.601 121.025 120.400 0.041 0.000 2.442 234 K HA -0.021 4.475 4.320 0.294 0.000 0.198 234 K C 1.666 178.285 176.600 0.032 0.000 1.044 234 K CA 1.055 57.359 56.287 0.029 0.000 0.948 234 K CB -0.068 32.443 32.500 0.019 0.000 0.762 234 K HN 0.303 nan 8.250 nan 0.000 0.472 235 L N -0.733 120.520 121.223 0.051 0.000 2.316 235 L HA 0.110 4.626 4.340 0.294 0.000 0.207 235 L C 0.092 176.994 176.870 0.053 0.000 1.070 235 L CA 0.621 55.496 54.840 0.058 0.000 0.820 235 L CB -0.778 41.341 42.059 0.100 0.000 0.992 235 L HN 0.417 nan 8.230 nan 0.000 0.466 236 D N 1.065 121.495 120.400 0.049 0.000 10.582 236 D HA -0.192 4.624 4.640 0.294 0.000 0.328 236 D C -0.539 175.802 176.300 0.068 0.000 3.012 236 D CA 0.829 54.859 54.000 0.050 0.000 2.655 236 D CB -1.482 39.344 40.800 0.044 0.000 1.141 236 D HN 0.242 nan 8.370 nan 0.000 0.896 237 I N 1.523 122.157 120.570 0.107 0.000 2.563 237 I HA 0.351 4.697 4.170 0.294 0.000 0.281 237 I C 0.974 177.159 176.117 0.112 0.000 1.110 237 I CA -0.621 60.746 61.300 0.112 0.000 1.073 237 I CB 1.733 39.810 38.000 0.129 0.000 1.215 237 I HN 0.682 nan 8.210 nan 0.000 0.460 238 K N 4.087 124.518 120.400 0.053 0.000 2.312 238 K HA 0.170 4.666 4.320 0.294 0.000 0.206 238 K C 0.522 177.118 176.600 -0.008 0.000 1.121 238 K CA 0.484 56.781 56.287 0.015 0.000 0.923 238 K CB 0.545 33.055 32.500 0.017 0.000 1.162 238 K HN 0.712 nan 8.250 nan 0.000 0.478 239 N N -0.728 117.973 118.700 0.003 0.000 2.906 239 N HA 0.017 4.933 4.740 0.294 0.000 0.327 239 N C 0.266 175.777 175.510 0.001 0.000 1.344 239 N CA -0.622 52.426 53.050 -0.004 0.000 0.823 239 N CB 0.464 38.950 38.487 -0.002 0.000 1.351 239 N HN -0.005 nan 8.380 nan 0.000 0.604 240 E N -1.288 118.912 120.200 0.000 0.000 2.358 240 E HA -0.112 4.415 4.350 0.294 0.000 0.195 240 E C 0.061 176.668 176.600 0.011 0.000 1.010 240 E CA 0.559 56.962 56.400 0.005 0.000 0.856 240 E CB -0.022 29.680 29.700 0.003 0.000 0.795 240 E HN 0.458 nan 8.360 nan 0.000 0.504 241 D N 1.001 121.407 120.400 0.011 0.000 2.178 241 D HA -0.144 4.673 4.640 0.294 0.000 0.201 241 D C 1.238 177.549 176.300 0.018 0.000 0.980 241 D CA 0.861 54.869 54.000 0.014 0.000 0.842 241 D CB -0.069 40.738 40.800 0.011 0.000 0.948 241 D HN 0.225 nan 8.370 nan 0.000 0.472 242 D N -0.193 120.219 120.400 0.021 0.000 2.097 242 D HA -0.089 4.727 4.640 0.294 0.000 0.197 242 D C 2.320 178.640 176.300 0.033 0.000 0.984 242 D CA 0.451 54.468 54.000 0.029 0.000 0.826 242 D CB -0.348 40.472 40.800 0.034 0.000 0.973 242 D HN 0.060 nan 8.370 nan 0.000 0.460 243 V N 1.069 120.999 119.914 0.027 0.000 2.392 243 V HA -0.243 4.053 4.120 0.294 0.000 0.249 243 V C 2.076 178.191 176.094 0.036 0.000 1.059 243 V CA 1.611 63.928 62.300 0.029 0.000 1.051 243 V CB -0.485 31.349 31.823 0.018 0.000 0.658 243 V HN 0.202 nan 8.190 nan 0.000 0.455 244 K N -0.147 120.272 120.400 0.031 0.000 2.366 244 K HA -0.004 4.492 4.320 0.294 0.000 0.198 244 K C 2.283 178.903 176.600 0.035 0.000 1.044 244 K CA 1.084 57.391 56.287 0.033 0.000 0.973 244 K CB -0.095 32.421 32.500 0.027 0.000 0.767 244 K HN 0.371 nan 8.250 nan 0.000 0.475 245 S N 1.069 116.789 115.700 0.034 0.000 2.406 245 S HA -0.020 4.626 4.470 0.294 0.000 0.224 245 S C 1.519 176.144 174.600 0.042 0.000 1.030 245 S CA 0.321 58.540 58.200 0.032 0.000 0.958 245 S CB -0.030 63.186 63.200 0.027 0.000 0.811 245 S HN 0.146 nan 8.310 nan 0.000 0.489 246 L N 2.234 123.491 121.223 0.056 0.000 2.450 246 L HA 0.062 4.578 4.340 0.294 0.000 0.224 246 L C 1.848 178.765 176.870 0.078 0.000 1.149 246 L CA 1.151 56.038 54.840 0.078 0.000 0.816 246 L CB -1.179 40.941 42.059 0.101 0.000 0.932 246 L HN 0.127 nan 8.230 nan 0.000 0.449 247 S N -0.151 115.588 115.700 0.066 0.000 2.345 247 S HA -0.134 4.512 4.470 0.294 0.000 0.220 247 S C 1.875 176.516 174.600 0.068 0.000 1.031 247 S CA 1.255 59.497 58.200 0.070 0.000 0.996 247 S CB -0.254 62.983 63.200 0.061 0.000 0.882 247 S HN 0.524 nan 8.310 nan 0.000 0.445 248 R N 0.662 121.194 120.500 0.053 0.000 2.193 248 R HA 0.014 4.531 4.340 0.294 0.000 0.229 248 R C 2.039 178.373 176.300 0.057 0.000 1.110 248 R CA 0.763 56.892 56.100 0.048 0.000 0.988 248 R CB -0.554 29.761 30.300 0.025 0.000 0.871 248 R HN 0.258 nan 8.270 nan 0.000 0.458 249 V N 1.351 121.297 119.914 0.053 0.000 2.323 249 V HA -0.214 4.082 4.120 0.294 0.000 0.244 249 V C 2.326 178.461 176.094 0.068 0.000 1.041 249 V CA 1.676 64.008 62.300 0.053 0.000 1.025 249 V CB -0.302 31.541 31.823 0.034 0.000 0.656 249 V HN 0.278 nan 8.190 nan 0.000 0.451 250 M N -0.671 118.969 119.600 0.066 0.000 2.159 250 M HA -0.140 4.516 4.480 0.294 0.000 0.263 250 M C 2.150 178.511 176.300 0.102 0.000 1.063 250 M CA 1.955 57.292 55.300 0.062 0.000 1.110 250 M CB -0.507 32.151 32.600 0.097 0.000 1.374 250 M HN 0.259 nan 8.290 nan 0.000 0.411 251 I N -0.785 119.859 120.570 0.124 0.000 2.454 251 I HA -0.293 4.054 4.170 0.294 0.000 0.254 251 I C 2.357 178.569 176.117 0.157 0.000 1.156 251 I CA 1.283 62.670 61.300 0.146 0.000 1.433 251 I CB -0.648 37.417 38.000 0.108 0.000 1.082 251 I HN 0.345 nan 8.210 nan 0.000 0.432 252 H N 0.469 119.552 119.070 0.022 0.000 2.535 252 H HA -0.003 4.730 4.556 0.295 0.000 0.273 252 H C 1.986 177.277 175.328 -0.062 0.000 0.983 252 H CA 0.732 56.774 56.048 -0.010 0.000 1.238 252 H CB 0.092 29.838 29.762 -0.027 0.000 1.412 252 H HN 0.007 nan 8.280 nan 0.000 0.562 253 V N 0.100 119.911 119.914 -0.171 0.000 2.324 253 V HA -0.273 4.023 4.120 0.294 0.000 0.250 253 V C 1.133 176.890 176.094 -0.562 0.000 1.060 253 V CA 1.756 63.807 62.300 -0.415 0.000 1.042 253 V CB -0.684 30.829 31.823 -0.517 0.000 0.650 253 V HN 0.363 nan 8.190 nan 0.000 0.450 254 F N 0.268 120.091 119.950 -0.211 0.000 2.777 254 F HA 0.165 4.843 4.527 0.250 0.000 0.291 254 F C 2.019 177.694 175.800 -0.209 0.000 1.187 254 F CA 0.469 58.337 58.000 -0.219 0.000 1.406 254 F CB -0.345 38.528 39.000 -0.211 0.000 0.982 254 F HN 0.147 nan 8.300 nan 0.000 0.509 255 S N -0.522 115.061 115.700 -0.196 0.000 2.425 255 S HA -0.144 4.502 4.470 0.294 0.000 0.225 255 S C 1.498 176.017 174.600 -0.136 0.000 1.024 255 S CA 0.851 58.940 58.200 -0.184 0.000 0.951 255 S CB -0.361 62.597 63.200 -0.403 0.000 0.796 255 S HN 0.407 nan 8.310 nan 0.000 0.498 256 D N 1.019 121.316 120.400 -0.172 0.000 2.379 256 D HA 0.214 5.030 4.640 0.294 0.000 0.243 256 D C 1.463 177.720 176.300 -0.071 0.000 1.088 256 D CA 0.638 54.571 54.000 -0.112 0.000 0.925 256 D CB -1.192 39.532 40.800 -0.128 0.000 0.888 256 D HN 0.619 nan 8.370 nan 0.000 0.529 257 G N -0.834 107.935 108.800 -0.053 0.000 2.196 257 G HA2 -0.298 3.838 3.960 0.294 0.000 0.268 257 G HA3 -0.298 3.838 3.960 0.294 0.000 0.268 257 G C 0.222 175.101 174.900 -0.036 0.000 0.975 257 G CA 0.438 45.520 45.100 -0.031 0.000 0.648 257 G HN 0.441 nan 8.290 nan 0.000 0.538 258 V N 1.443 121.325 119.914 -0.053 0.000 2.406 258 V HA 0.630 4.926 4.120 0.294 0.000 0.272 258 V C 0.368 176.422 176.094 -0.066 0.000 1.043 258 V CA 0.363 62.619 62.300 -0.072 0.000 0.915 258 V CB 1.576 33.343 31.823 -0.093 0.000 0.988 258 V HN 0.286 nan 8.190 nan 0.000 0.466 259 T N 5.650 120.096 114.554 -0.180 0.000 2.879 259 T HA 0.620 5.146 4.350 0.294 0.000 0.290 259 T C -0.582 173.684 174.700 -0.723 0.000 0.993 259 T CA -0.763 61.085 62.100 -0.419 0.000 0.975 259 T CB 1.365 69.679 68.868 -0.925 0.000 0.981 259 T HN 0.940 nan 8.240 nan 0.000 0.439 260 N N 0.010 118.320 118.700 -0.650 0.000 2.934 260 N HA 0.358 5.274 4.740 0.294 0.000 0.253 260 N C -0.138 175.082 175.510 -0.485 0.000 1.466 260 N CA -1.217 51.501 53.050 -0.553 0.000 0.858 260 N CB 0.428 38.800 38.487 -0.191 0.000 1.459 260 N HN 0.539 nan 8.380 nan 0.000 0.532 261 W N -0.615 120.558 121.300 -0.212 0.000 2.425 261 W HA 0.158 4.902 4.660 0.140 0.000 0.277 261 W C 2.170 178.828 176.519 0.232 0.000 1.231 261 W CA 0.693 58.020 57.345 -0.029 0.000 1.248 261 W CB -0.117 29.088 29.460 -0.425 0.000 1.117 261 W HN 0.827 nan 8.180 nan 0.000 0.568 262 G N 0.737 109.754 108.800 0.362 0.000 2.446 262 G HA2 -0.252 3.884 3.960 0.294 0.000 0.217 262 G HA3 -0.252 3.884 3.960 0.294 0.000 0.217 262 G C 1.528 176.567 174.900 0.232 0.000 1.168 262 G CA 0.871 46.199 45.100 0.381 0.000 0.771 262 G HN 0.195 nan 8.290 nan 0.000 0.551 263 R N -0.257 120.288 120.500 0.075 0.000 2.073 263 R HA 0.059 4.575 4.340 0.294 0.000 0.229 263 R C 2.555 178.901 176.300 0.076 0.000 1.120 263 R CA 0.825 56.894 56.100 -0.051 0.000 0.967 263 R CB -0.324 29.788 30.300 -0.313 0.000 0.862 263 R HN 0.282 nan 8.270 nan 0.000 0.436 264 I N 0.391 121.075 120.570 0.189 0.000 2.127 264 I HA -0.237 4.109 4.170 0.294 0.000 0.241 264 I C 2.452 178.744 176.117 0.292 0.000 1.075 264 I CA 1.345 62.798 61.300 0.256 0.000 1.334 264 I CB -1.100 37.056 38.000 0.261 0.000 1.040 264 I HN 0.037 nan 8.210 nan 0.000 0.405 265 V N 0.584 120.741 119.914 0.405 0.000 2.626 265 V HA -0.221 4.075 4.120 0.294 0.000 0.252 265 V C 2.468 178.727 176.094 0.275 0.000 1.067 265 V CA 2.214 64.729 62.300 0.358 0.000 1.081 265 V CB -0.409 31.659 31.823 0.408 0.000 0.686 265 V HN 0.446 nan 8.190 nan 0.000 0.468 266 T N 0.430 115.133 114.554 0.248 0.000 2.821 266 T HA -0.112 4.414 4.350 0.294 0.000 0.267 266 T C 1.718 176.563 174.700 0.241 0.000 1.046 266 T CA 1.630 63.875 62.100 0.241 0.000 1.139 266 T CB -0.207 68.744 68.868 0.137 0.000 0.871 266 T HN 0.334 nan 8.240 nan 0.000 0.454 267 L N 1.036 122.363 121.223 0.173 0.000 2.056 267 L HA 0.127 4.643 4.340 0.294 0.000 0.207 267 L C 2.059 179.068 176.870 0.232 0.000 1.078 267 L CA 1.484 56.423 54.840 0.165 0.000 0.749 267 L CB -0.590 41.554 42.059 0.142 0.000 0.901 267 L HN 0.285 nan 8.230 nan 0.000 0.433 268 I N -1.677 119.041 120.570 0.246 0.000 2.394 268 I HA -0.234 4.112 4.170 0.294 0.000 0.251 268 I C 2.306 178.640 176.117 0.362 0.000 1.136 268 I CA 0.911 62.376 61.300 0.275 0.000 1.425 268 I CB -0.362 37.787 38.000 0.249 0.000 1.079 268 I HN 0.150 nan 8.210 nan 0.000 0.425 269 S N 0.836 116.771 115.700 0.391 0.000 2.356 269 S HA -0.177 4.469 4.470 0.294 0.000 0.223 269 S C 1.874 176.791 174.600 0.529 0.000 1.032 269 S CA 1.283 59.781 58.200 0.497 0.000 1.005 269 S CB -0.431 63.065 63.200 0.493 0.000 0.867 269 S HN 0.402 nan 8.310 nan 0.000 0.449 270 F N 2.561 122.636 119.950 0.208 0.000 2.333 270 F HA 0.054 4.745 4.527 0.274 0.000 0.300 270 F C 2.070 177.907 175.800 0.062 0.000 1.083 270 F CA 0.746 58.659 58.000 -0.146 0.000 1.395 270 F CB -0.764 37.886 39.000 -0.583 0.000 1.056 270 F HN 0.202 nan 8.300 nan 0.000 0.529 271 G N -0.480 108.379 108.800 0.098 0.000 2.394 271 G HA2 -0.117 4.019 3.960 0.294 0.000 0.215 271 G HA3 -0.117 4.019 3.960 0.294 0.000 0.215 271 G C 1.841 176.741 174.900 -0.000 0.000 1.165 271 G CA 0.553 45.662 45.100 0.015 0.000 0.784 271 G HN 0.497 nan 8.290 nan 0.000 0.535 272 A N 0.141 123.015 122.820 0.090 0.000 1.969 272 A HA 0.135 4.631 4.320 0.294 0.000 0.218 272 A C 2.102 179.705 177.584 0.032 0.000 1.169 272 A CA 1.263 53.294 52.037 -0.010 0.000 0.635 272 A CB -0.455 18.490 19.000 -0.092 0.000 0.810 272 A HN 0.340 nan 8.150 nan 0.000 0.445 273 F N 0.424 120.352 119.950 -0.036 0.000 2.113 273 F HA -0.101 4.599 4.527 0.289 0.000 0.297 273 F C 2.201 177.900 175.800 -0.168 0.000 1.103 273 F CA 1.817 59.794 58.000 -0.039 0.000 1.248 273 F CB -0.166 38.888 39.000 0.089 0.000 0.999 273 F HN 0.016 nan 8.300 nan 0.000 0.475 274 V N 0.154 119.911 119.914 -0.262 0.000 2.759 274 V HA -0.208 4.088 4.120 0.294 0.000 0.256 274 V C 2.472 178.464 176.094 -0.170 0.000 1.080 274 V CA 1.408 63.528 62.300 -0.301 0.000 1.101 274 V CB -1.280 30.299 31.823 -0.407 0.000 0.698 274 V HN 0.451 nan 8.190 nan 0.000 0.477 275 A N -0.309 122.423 122.820 -0.147 0.000 2.016 275 A HA -0.098 4.398 4.320 0.294 0.000 0.217 275 A C 2.267 179.771 177.584 -0.134 0.000 1.162 275 A CA 1.136 53.102 52.037 -0.118 0.000 0.662 275 A CB -0.210 18.728 19.000 -0.102 0.000 0.812 275 A HN 0.518 nan 8.150 nan 0.000 0.450 276 K N -1.130 119.168 120.400 -0.169 0.000 2.031 276 K HA -0.145 4.352 4.320 0.294 0.000 0.205 276 K C 2.004 178.508 176.600 -0.161 0.000 1.049 276 K CA 1.550 57.733 56.287 -0.174 0.000 0.939 276 K CB -0.309 32.057 32.500 -0.223 0.000 0.717 276 K HN 0.648 nan 8.250 nan 0.000 0.438 277 H N 0.487 119.379 119.070 -0.297 0.000 2.545 277 H HA -0.036 4.695 4.556 0.292 0.000 0.282 277 H C 1.618 176.855 175.328 -0.152 0.000 1.020 277 H CA 0.623 56.532 56.048 -0.233 0.000 1.243 277 H CB 0.140 29.742 29.762 -0.267 0.000 1.377 277 H HN 0.017 nan 8.280 nan 0.000 0.581 278 L N 0.708 121.814 121.223 -0.196 0.000 2.095 278 L HA 0.019 4.536 4.340 0.294 0.000 0.204 278 L C 2.209 178.970 176.870 -0.183 0.000 1.080 278 L CA 1.881 56.607 54.840 -0.190 0.000 0.759 278 L CB -0.698 41.293 42.059 -0.114 0.000 0.914 278 L HN 0.317 nan 8.230 nan 0.000 0.439 279 K N -1.745 118.563 120.400 -0.153 0.000 2.243 279 K HA -0.058 4.438 4.320 0.294 0.000 0.201 279 K C 1.580 178.102 176.600 -0.131 0.000 1.051 279 K CA 1.141 57.355 56.287 -0.122 0.000 0.970 279 K CB 0.014 32.456 32.500 -0.096 0.000 0.755 279 K HN 0.232 nan 8.250 nan 0.000 0.465 280 T N 1.116 115.573 114.554 -0.162 0.000 2.946 280 T HA -0.055 4.471 4.350 0.294 0.000 0.271 280 T C 1.176 175.779 174.700 -0.161 0.000 1.104 280 T CA 0.992 63.005 62.100 -0.145 0.000 1.114 280 T CB -0.047 68.737 68.868 -0.140 0.000 0.867 280 T HN 0.257 nan 8.240 nan 0.000 0.513 281 I N 0.772 121.217 120.570 -0.209 0.000 3.856 281 I HA 0.239 4.585 4.170 0.294 0.000 0.330 281 I C 0.899 176.941 176.117 -0.124 0.000 1.546 281 I CA -0.236 60.957 61.300 -0.178 0.000 1.132 281 I CB 0.101 37.950 38.000 -0.253 0.000 1.157 281 I HN 0.060 nan 8.210 nan 0.000 0.440 282 N N 1.653 120.289 118.700 -0.106 0.000 2.929 282 N HA -0.292 4.624 4.740 0.294 0.000 0.234 282 N C 0.661 176.128 175.510 -0.072 0.000 0.908 282 N CA 1.456 54.460 53.050 -0.077 0.000 0.993 282 N CB -0.842 37.609 38.487 -0.060 0.000 1.075 282 N HN 0.478 nan 8.380 nan 0.000 0.603 283 Q N 0.592 120.339 119.800 -0.088 0.000 2.404 283 Q HA 0.089 4.606 4.340 0.294 0.000 0.272 283 Q C 1.079 177.039 176.000 -0.066 0.000 0.939 283 Q CA 0.209 55.970 55.803 -0.071 0.000 0.945 283 Q CB -0.003 28.690 28.738 -0.075 0.000 1.195 283 Q HN 0.488 nan 8.270 nan 0.000 0.415 284 E N 0.054 120.217 120.200 -0.063 0.000 2.333 284 E HA -0.238 4.288 4.350 0.294 0.000 0.200 284 E C 1.458 178.033 176.600 -0.042 0.000 1.010 284 E CA 1.438 57.805 56.400 -0.056 0.000 0.841 284 E CB 0.177 29.847 29.700 -0.051 0.000 0.757 284 E HN 0.447 nan 8.360 nan 0.000 0.508 285 S N -0.811 114.868 115.700 -0.035 0.000 2.453 285 S HA -0.097 4.549 4.470 0.294 0.000 0.231 285 S C 1.877 176.465 174.600 -0.020 0.000 1.005 285 S CA 0.793 58.978 58.200 -0.024 0.000 0.949 285 S CB -0.311 62.877 63.200 -0.020 0.000 0.774 285 S HN 0.394 nan 8.310 nan 0.000 0.510 286 C N 1.128 120.412 119.300 -0.027 0.000 2.576 286 C HA 0.426 5.062 4.460 0.294 0.000 0.267 286 C C 2.255 177.234 174.990 -0.020 0.000 1.364 286 C CA -0.497 58.509 59.018 -0.020 0.000 1.723 286 C CB -1.645 26.080 27.740 -0.026 0.000 1.778 286 C HN 0.625 nan 8.230 nan 0.000 0.572 287 I N 1.037 121.591 120.570 -0.027 0.000 2.233 287 I HA -0.142 4.204 4.170 0.294 0.000 0.243 287 I C 2.689 178.799 176.117 -0.011 0.000 1.093 287 I CA 1.490 62.773 61.300 -0.028 0.000 1.380 287 I CB -0.457 37.519 38.000 -0.041 0.000 1.067 287 I HN 0.232 nan 8.210 nan 0.000 0.413 288 E N 1.510 121.706 120.200 -0.006 0.000 2.051 288 E HA -0.175 4.351 4.350 0.294 0.000 0.192 288 E C -0.656 175.956 176.600 0.021 0.000 0.991 288 E CA 1.708 58.112 56.400 0.007 0.000 0.799 288 E CB -1.088 28.618 29.700 0.009 0.000 0.748 288 E HN 0.244 nan 8.360 nan 0.000 0.449 289 P HA -0.154 nan 4.420 nan 0.000 0.216 289 P C 1.425 178.747 177.300 0.036 0.000 1.150 289 P CA 0.987 64.106 63.100 0.032 0.000 0.843 289 P CB -0.080 31.633 31.700 0.022 0.000 0.787 290 L N -0.356 120.881 121.223 0.023 0.000 2.056 290 L HA -0.057 4.459 4.340 0.294 0.000 0.207 290 L C 2.224 179.117 176.870 0.039 0.000 1.078 290 L CA 2.083 56.939 54.840 0.026 0.000 0.749 290 L CB -1.550 40.512 42.059 0.005 0.000 0.901 290 L HN -0.118 nan 8.230 nan 0.000 0.433 291 A N -0.655 122.183 122.820 0.031 0.000 1.902 291 A HA -0.221 4.275 4.320 0.294 0.000 0.217 291 A C 2.157 179.759 177.584 0.031 0.000 1.181 291 A CA 1.838 53.895 52.037 0.033 0.000 0.623 291 A CB -0.668 18.342 19.000 0.018 0.000 0.818 291 A HN 0.629 nan 8.150 nan 0.000 0.443 292 E N -0.564 119.663 120.200 0.045 0.000 2.110 292 E HA -0.140 4.386 4.350 0.294 0.000 0.193 292 E C 2.259 178.924 176.600 0.108 0.000 0.988 292 E CA 1.146 57.596 56.400 0.084 0.000 0.804 292 E CB -0.180 29.594 29.700 0.123 0.000 0.745 292 E HN 0.605 nan 8.360 nan 0.000 0.458 293 S N 0.706 116.458 115.700 0.087 0.000 2.355 293 S HA -0.116 4.531 4.470 0.294 0.000 0.222 293 S C 2.015 176.671 174.600 0.094 0.000 1.031 293 S CA 0.746 59.000 58.200 0.090 0.000 0.993 293 S CB -0.148 63.095 63.200 0.072 0.000 0.859 293 S HN 0.179 nan 8.310 nan 0.000 0.453 294 I N 1.102 121.723 120.570 0.085 0.000 2.226 294 I HA -0.148 4.198 4.170 0.294 0.000 0.245 294 I C 2.478 178.648 176.117 0.088 0.000 1.100 294 I CA 1.484 62.842 61.300 0.097 0.000 1.374 294 I CB -0.930 37.134 38.000 0.107 0.000 1.057 294 I HN 0.357 nan 8.210 nan 0.000 0.413 295 T N 0.064 114.650 114.554 0.053 0.000 2.788 295 T HA -0.162 4.364 4.350 0.294 0.000 0.268 295 T C 1.459 176.210 174.700 0.086 0.000 1.044 295 T CA 1.377 63.478 62.100 0.002 0.000 1.139 295 T CB -0.321 68.407 68.868 -0.235 0.000 0.867 295 T HN 0.284 nan 8.240 nan 0.000 0.454 296 D N 0.974 121.474 120.400 0.167 0.000 2.116 296 D HA -0.095 4.721 4.640 0.294 0.000 0.193 296 D C 2.267 178.638 176.300 0.118 0.000 0.998 296 D CA 0.780 54.903 54.000 0.206 0.000 0.836 296 D CB -0.720 40.180 40.800 0.168 0.000 0.951 296 D HN 0.195 nan 8.370 nan 0.000 0.449 297 V N 0.658 120.625 119.914 0.088 0.000 2.233 297 V HA -0.262 4.034 4.120 0.294 0.000 0.247 297 V C 2.493 178.575 176.094 -0.021 0.000 1.050 297 V CA 1.386 63.717 62.300 0.052 0.000 1.010 297 V CB -0.532 31.349 31.823 0.096 0.000 0.637 297 V HN 0.116 nan 8.190 nan 0.000 0.444 298 L N -0.448 120.767 121.223 -0.014 0.000 2.017 298 L HA -0.110 4.406 4.340 0.294 0.000 0.208 298 L C 2.317 179.153 176.870 -0.056 0.000 1.073 298 L CA 1.666 56.452 54.840 -0.089 0.000 0.745 298 L CB -1.065 40.967 42.059 -0.045 0.000 0.894 298 L HN 0.151 nan 8.230 nan 0.000 0.432 299 V N -1.084 118.852 119.914 0.038 0.000 2.446 299 V HA -0.119 4.177 4.120 0.294 0.000 0.244 299 V C 2.515 178.656 176.094 0.078 0.000 1.039 299 V CA 1.317 63.672 62.300 0.091 0.000 1.045 299 V CB -0.394 31.563 31.823 0.224 0.000 0.681 299 V HN 0.328 nan 8.190 nan 0.000 0.459 300 R N 0.139 120.691 120.500 0.086 0.000 2.210 300 R HA -0.005 4.511 4.340 0.294 0.000 0.203 300 R C 2.166 178.472 176.300 0.009 0.000 1.010 300 R CA 1.358 57.489 56.100 0.053 0.000 1.008 300 R CB -0.093 30.246 30.300 0.065 0.000 0.923 300 R HN 0.659 nan 8.270 nan 0.000 0.469 301 T N -2.644 111.899 114.554 -0.018 0.000 2.985 301 T HA 0.201 4.728 4.350 0.294 0.000 0.254 301 T C 1.056 175.684 174.700 -0.120 0.000 1.021 301 T CA -0.116 61.953 62.100 -0.052 0.000 0.957 301 T CB 0.506 69.350 68.868 -0.040 0.000 1.047 301 T HN -0.173 nan 8.240 nan 0.000 0.511 302 K N 0.826 121.138 120.400 -0.147 0.000 2.619 302 K HA 0.372 4.868 4.320 0.294 0.000 0.201 302 K C 1.430 177.977 176.600 -0.088 0.000 1.090 302 K CA -0.241 55.922 56.287 -0.206 0.000 1.063 302 K CB 0.408 32.637 32.500 -0.453 0.000 0.810 302 K HN 0.282 nan 8.250 nan 0.000 0.506 303 R N 1.361 121.834 120.500 -0.044 0.000 2.127 303 R HA -0.155 4.361 4.340 0.294 0.000 0.238 303 R C 0.649 176.942 176.300 -0.012 0.000 1.134 303 R CA 1.837 57.930 56.100 -0.012 0.000 0.975 303 R CB 0.239 30.544 30.300 0.007 0.000 0.865 303 R HN 0.031 nan 8.270 nan 0.000 0.447 304 D N -0.461 119.933 120.400 -0.011 0.000 2.078 304 D HA -0.219 4.597 4.640 0.294 0.000 0.193 304 D C 1.355 177.650 176.300 -0.009 0.000 0.990 304 D CA 1.352 55.346 54.000 -0.010 0.000 0.827 304 D CB -0.634 40.164 40.800 -0.004 0.000 0.975 304 D HN 0.358 nan 8.370 nan 0.000 0.451 305 W N 0.995 122.184 121.300 -0.185 0.000 2.358 305 W HA -0.172 4.655 4.660 0.278 0.000 0.303 305 W C 2.111 178.478 176.519 -0.254 0.000 1.208 305 W CA 0.926 58.131 57.345 -0.233 0.000 1.274 305 W CB -0.362 28.908 29.460 -0.316 0.000 1.138 305 W HN -0.019 nan 8.180 nan 0.000 0.515 306 L N 0.270 121.553 121.223 0.100 0.000 1.994 306 L HA -0.192 4.324 4.340 0.294 0.000 0.208 306 L C 2.331 179.125 176.870 -0.127 0.000 1.071 306 L CA 2.115 56.946 54.840 -0.015 0.000 0.745 306 L CB -1.446 40.604 42.059 -0.016 0.000 0.892 306 L HN -0.037 nan 8.230 nan 0.000 0.431 307 V N -0.200 119.663 119.914 -0.085 0.000 2.287 307 V HA -0.324 3.972 4.120 0.294 0.000 0.248 307 V C 2.558 178.578 176.094 -0.124 0.000 1.053 307 V CA 2.130 64.388 62.300 -0.070 0.000 1.027 307 V CB -0.643 31.158 31.823 -0.037 0.000 0.646 307 V HN 0.473 nan 8.190 nan 0.000 0.447 308 K N -0.331 119.952 120.400 -0.195 0.000 2.283 308 K HA -0.172 4.324 4.320 0.294 0.000 0.202 308 K C 1.798 178.202 176.600 -0.327 0.000 1.048 308 K CA 0.871 57.016 56.287 -0.237 0.000 0.948 308 K CB -0.060 32.285 32.500 -0.257 0.000 0.742 308 K HN 0.292 nan 8.250 nan 0.000 0.458 309 Q N 0.950 120.466 119.800 -0.474 0.000 2.217 309 Q HA 0.085 4.602 4.340 0.294 0.000 0.226 309 Q C -0.850 175.089 176.000 -0.100 0.000 0.875 309 Q CA 0.086 55.605 55.803 -0.474 0.000 0.974 309 Q CB -0.178 27.872 28.738 -1.145 0.000 1.079 309 Q HN 0.085 nan 8.270 nan 0.000 0.463 310 R N -1.038 119.423 120.500 -0.065 0.000 3.651 310 R HA -0.239 4.277 4.340 0.294 0.000 0.292 310 R C 0.875 177.229 176.300 0.090 0.000 1.161 310 R CA 0.174 56.288 56.100 0.025 0.000 0.787 310 R CB -2.578 27.749 30.300 0.046 0.000 1.249 310 R HN 0.633 nan 8.270 nan 0.000 0.476 311 G N 0.252 109.093 108.800 0.068 0.000 2.652 311 G HA2 -0.388 3.748 3.960 0.294 0.000 0.318 311 G HA3 -0.388 3.748 3.960 0.294 0.000 0.318 311 G C 0.611 175.578 174.900 0.112 0.000 1.295 311 G CA 0.823 45.964 45.100 0.068 0.000 0.999 311 G HN 0.417 nan 8.290 nan 0.000 0.548 312 W N 0.639 122.054 121.300 0.193 0.000 2.467 312 W HA 0.139 4.922 4.660 0.205 0.000 0.275 312 W C 2.583 179.197 176.519 0.158 0.000 1.239 312 W CA 0.811 58.259 57.345 0.172 0.000 1.266 312 W CB -0.050 29.472 29.460 0.103 0.000 1.112 312 W HN 0.445 nan 8.180 nan 0.000 0.576 313 D N -0.334 120.246 120.400 0.301 0.000 2.104 313 D HA -0.160 4.656 4.640 0.294 0.000 0.194 313 D C 2.383 178.754 176.300 0.118 0.000 0.994 313 D CA 1.935 56.044 54.000 0.181 0.000 0.830 313 D CB -1.014 39.865 40.800 0.131 0.000 0.959 313 D HN 0.260 nan 8.370 nan 0.000 0.452 314 G N 0.155 109.028 108.800 0.121 0.000 2.432 314 G HA2 -0.272 3.864 3.960 0.294 0.000 0.219 314 G HA3 -0.272 3.864 3.960 0.294 0.000 0.219 314 G C 1.486 176.288 174.900 -0.164 0.000 1.135 314 G CA 0.404 45.561 45.100 0.096 0.000 0.767 314 G HN 0.257 nan 8.290 nan 0.000 0.550 315 F N 1.439 121.036 119.950 -0.589 0.000 2.102 315 F HA -0.084 4.638 4.527 0.325 0.000 0.298 315 F C 2.628 178.259 175.800 -0.283 0.000 1.105 315 F CA 1.533 58.889 58.000 -1.072 0.000 1.239 315 F CB -0.414 38.069 39.000 -0.863 0.000 0.991 315 F HN 0.001 nan 8.300 nan 0.000 0.474 316 V N 0.887 120.723 119.914 -0.130 0.000 2.287 316 V HA -0.317 3.979 4.120 0.294 0.000 0.248 316 V C 2.417 178.437 176.094 -0.124 0.000 1.053 316 V CA 2.247 64.465 62.300 -0.137 0.000 1.027 316 V CB -0.954 30.892 31.823 0.039 0.000 0.646 316 V HN 0.468 nan 8.190 nan 0.000 0.447 317 E N 0.534 120.700 120.200 -0.056 0.000 2.031 317 E HA -0.271 4.255 4.350 0.294 0.000 0.193 317 E C 1.984 178.570 176.600 -0.023 0.000 0.994 317 E CA 1.933 58.330 56.400 -0.005 0.000 0.800 317 E CB -0.646 29.075 29.700 0.035 0.000 0.752 317 E HN 0.474 nan 8.360 nan 0.000 0.447 318 F N 0.315 120.114 119.950 -0.252 0.000 2.043 318 F HA -0.100 4.601 4.527 0.290 0.000 0.297 318 F C 1.135 176.724 175.800 -0.353 0.000 1.121 318 F CA 1.368 59.172 58.000 -0.327 0.000 1.199 318 F CB -0.379 38.296 39.000 -0.542 0.000 0.968 318 F HN 0.022 nan 8.300 nan 0.000 0.478 319 F N 1.590 121.402 119.950 -0.228 0.000 2.859 319 F HA 0.074 4.760 4.527 0.265 0.000 0.315 319 F C 1.234 176.905 175.800 -0.214 0.000 1.207 319 F CA -0.223 57.612 58.000 -0.275 0.000 1.370 319 F CB -1.872 36.938 39.000 -0.316 0.000 1.314 319 F HN 0.087 nan 8.300 nan 0.000 0.555 320 H N 0.000 118.980 119.070 -0.149 0.000 2.539 320 H HA 0.000 4.731 4.556 0.292 0.000 0.296 320 H CA 0.000 55.986 56.048 -0.103 0.000 1.023 320 H CB 0.000 29.689 29.762 -0.122 0.000 1.292 320 H HN 0.000 nan 8.280 nan 0.000 0.496