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 3me2_1_A DATA FIRST_RESID 161 DATA SEQUENCE AQPFAHLTIN AASIPSGSHK VTLSSWYHDR GWAKISNMTL SNGKLRVNQD DATA SEQUENCE GFYYLYANIC FRHHETSGSV PTDYLQLMVY VVKTSIKIPS SHNLMKGGST DATA SEQUENCE KNWSGNSEFH FYSINVGGFF KLRAGEEISI QVSNPSLLDP DQDATYFGAF DATA SEQUENCE KVQDID 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 161 A HA 0.000 nan 4.320 nan 0.000 0.244 161 A C 0.000 177.621 177.584 0.062 0.000 1.274 161 A CA 0.000 52.068 52.037 0.051 0.000 0.836 161 A CB 0.000 19.022 19.000 0.037 0.000 0.831 162 Q N 1.800 121.661 119.800 0.101 0.000 2.296 162 Q HA 0.366 4.706 4.340 0.000 0.000 0.262 162 Q C -2.339 173.762 176.000 0.168 0.000 0.981 162 Q CA -1.107 54.774 55.803 0.129 0.000 0.905 162 Q CB 0.903 29.733 28.738 0.154 0.000 1.186 162 Q HN 0.482 nan 8.270 nan 0.000 0.399 163 P HA 0.342 nan 4.420 nan 0.000 0.282 163 P C -0.981 176.504 177.300 0.308 0.000 1.249 163 P CA -0.212 62.957 63.100 0.114 0.000 0.806 163 P CB 0.520 32.345 31.700 0.209 0.000 0.984 164 F N -0.925 119.160 119.950 0.225 0.000 2.773 164 F HA 0.849 5.376 4.527 0.000 0.000 0.314 164 F C -1.984 173.921 175.800 0.175 0.000 1.160 164 F CA -1.613 56.545 58.000 0.264 0.000 0.920 164 F CB 0.671 39.828 39.000 0.260 0.000 1.323 164 F HN 0.470 nan 8.300 nan 0.000 0.457 165 A N 0.981 124.082 122.820 0.468 0.000 2.540 165 A HA 0.634 4.954 4.320 0.000 0.000 0.297 165 A C -2.440 175.294 177.584 0.250 0.000 1.056 165 A CA -0.533 51.655 52.037 0.251 0.000 0.700 165 A CB 1.035 20.010 19.000 -0.043 0.000 1.280 165 A HN 1.312 nan 8.150 nan 0.000 0.398 166 H N 2.032 121.193 119.070 0.153 0.000 2.860 166 H HA 0.681 5.237 4.556 0.000 0.000 0.312 166 H C -1.596 173.755 175.328 0.038 0.000 0.995 166 H CA -0.362 55.745 56.048 0.097 0.000 1.311 166 H CB 0.656 30.538 29.762 0.201 0.000 1.478 166 H HN 0.551 nan 8.280 nan 0.000 0.508 167 L N 5.040 125.987 121.223 -0.460 0.000 2.313 167 L HA 0.461 4.801 4.340 0.000 0.000 0.283 167 L C 0.086 176.969 176.870 0.023 0.000 1.013 167 L CA -0.870 53.816 54.840 -0.257 0.000 0.816 167 L CB 1.910 43.610 42.059 -0.599 0.000 1.236 167 L HN 0.688 nan 8.230 nan 0.000 0.419 168 T N -0.128 114.624 114.554 0.331 0.000 2.925 168 T HA 0.527 4.877 4.350 0.000 0.000 0.285 168 T C -0.186 174.812 174.700 0.497 0.000 1.021 168 T CA -0.760 61.634 62.100 0.490 0.000 1.042 168 T CB 2.061 71.183 68.868 0.423 0.000 1.037 168 T HN 0.296 nan 8.240 nan 0.000 0.481 169 I N 2.831 123.581 120.570 0.301 0.000 2.775 169 I HA 0.132 4.302 4.170 0.000 0.000 0.290 169 I C 0.507 176.297 176.117 -0.545 0.000 1.203 169 I CA -0.017 61.118 61.300 -0.276 0.000 1.433 169 I CB 0.195 37.995 38.000 -0.333 0.000 1.354 169 I HN 0.761 nan 8.210 nan 0.000 0.579 170 N N 6.523 124.769 118.700 -0.756 0.000 2.421 170 N HA 0.162 4.902 4.740 0.000 0.000 0.260 170 N C 0.754 175.980 175.510 -0.473 0.000 1.173 170 N CA 0.568 53.047 53.050 -0.951 0.000 0.960 170 N CB 0.823 38.957 38.487 -0.589 0.000 1.273 170 N HN 0.736 nan 8.380 nan 0.000 0.497 171 A N 3.489 126.126 122.820 -0.305 0.000 2.076 171 A HA -0.077 4.243 4.320 0.000 0.000 0.220 171 A C 1.737 179.290 177.584 -0.050 0.000 1.160 171 A CA 1.652 53.635 52.037 -0.090 0.000 0.653 171 A CB -0.333 18.693 19.000 0.043 0.000 0.801 171 A HN 0.677 nan 8.150 nan 0.000 0.455 172 A N -1.550 121.251 122.820 -0.031 0.000 2.307 172 A HA 0.434 4.754 4.320 0.000 0.000 0.218 172 A C 1.110 178.671 177.584 -0.037 0.000 1.228 172 A CA 0.812 52.846 52.037 -0.004 0.000 0.857 172 A CB -0.041 18.988 19.000 0.047 0.000 0.897 172 A HN 0.281 nan 8.150 nan 0.000 0.495 173 S N -0.227 115.418 115.700 -0.092 0.000 3.041 173 S HA 0.306 4.776 4.470 0.000 0.000 0.250 173 S C -0.192 174.326 174.600 -0.137 0.000 0.898 173 S CA -0.450 57.692 58.200 -0.098 0.000 1.100 173 S CB -0.147 62.995 63.200 -0.097 0.000 1.149 173 S HN 0.419 nan 8.310 nan 0.000 0.540 174 I N 3.516 124.007 120.570 -0.131 0.000 2.471 174 I HA 0.229 4.399 4.170 0.000 0.000 0.286 174 I C -2.127 173.943 176.117 -0.078 0.000 1.079 174 I CA -1.789 59.430 61.300 -0.135 0.000 1.398 174 I CB 0.304 38.233 38.000 -0.118 0.000 1.403 174 I HN 0.037 nan 8.210 nan 0.000 0.530 175 P HA 0.123 nan 4.420 nan 0.000 0.272 175 P C -0.359 176.930 177.300 -0.017 0.000 1.223 175 P CA -0.273 62.805 63.100 -0.038 0.000 0.784 175 P CB 0.816 32.497 31.700 -0.032 0.000 0.923 176 S N 0.291 115.985 115.700 -0.011 0.000 2.707 176 S HA 0.739 5.209 4.470 0.000 0.000 0.276 176 S C 0.185 174.775 174.600 -0.018 0.000 1.179 176 S CA 0.555 58.753 58.200 -0.004 0.000 0.992 176 S CB 0.060 63.259 63.200 -0.002 0.000 1.030 176 S HN 0.934 nan 8.310 nan 0.000 0.554 177 G N 0.663 109.445 108.800 -0.031 0.000 2.566 177 G HA2 -0.107 3.853 3.960 0.000 0.000 0.599 177 G HA3 -0.107 3.853 3.960 0.000 0.000 0.599 177 G C 0.141 174.984 174.900 -0.096 0.000 1.292 177 G CA 0.165 45.210 45.100 -0.092 0.000 0.922 177 G HN 1.603 nan 8.290 nan 0.000 0.514 178 S N -1.100 114.475 115.700 -0.209 0.000 2.701 178 S HA 0.352 4.822 4.470 0.000 0.000 0.242 178 S C 0.406 174.966 174.600 -0.067 0.000 1.025 178 S CA 0.148 58.266 58.200 -0.138 0.000 1.016 178 S CB 0.200 63.320 63.200 -0.133 0.000 0.977 178 S HN 0.867 nan 8.310 nan 0.000 0.546 179 H N 2.431 121.503 119.070 0.005 0.000 2.511 179 H HA 0.435 4.991 4.556 0.000 0.000 0.346 179 H C 0.119 175.453 175.328 0.010 0.000 1.128 179 H CA -0.596 55.453 56.048 0.001 0.000 1.342 179 H CB 0.721 30.479 29.762 -0.006 0.000 1.470 179 H HN 0.261 nan 8.280 nan 0.000 0.546 180 K N 1.880 122.367 120.400 0.146 0.000 2.448 180 K HA 0.228 4.548 4.320 0.000 0.000 0.278 180 K C -0.377 176.263 176.600 0.066 0.000 1.009 180 K CA -0.115 56.228 56.287 0.093 0.000 0.995 180 K CB 0.205 32.738 32.500 0.055 0.000 0.917 180 K HN 0.460 nan 8.250 nan 0.000 0.481 181 V N 0.098 120.049 119.914 0.061 0.000 3.130 181 V HA 0.454 4.574 4.120 0.000 0.000 0.310 181 V C -0.569 175.541 176.094 0.027 0.000 1.158 181 V CA -0.971 61.349 62.300 0.034 0.000 1.029 181 V CB 1.863 33.703 31.823 0.028 0.000 1.057 181 V HN 0.694 nan 8.190 nan 0.000 0.436 182 T N 3.812 118.372 114.554 0.009 0.000 2.771 182 T HA 0.546 4.896 4.350 0.000 0.000 0.291 182 T C 0.005 174.715 174.700 0.018 0.000 0.954 182 T CA -0.162 61.946 62.100 0.013 0.000 1.045 182 T CB 0.523 69.390 68.868 -0.001 0.000 0.917 182 T HN 0.611 nan 8.240 nan 0.000 0.484 183 L N 3.578 124.825 121.223 0.040 0.000 2.418 183 L HA 0.203 4.543 4.340 0.000 0.000 0.274 183 L C 1.230 178.144 176.870 0.073 0.000 1.135 183 L CA -0.203 54.623 54.840 -0.023 0.000 0.870 183 L CB 0.616 42.616 42.059 -0.098 0.000 1.154 183 L HN 0.793 nan 8.230 nan 0.000 0.462 184 S N -0.493 115.188 115.700 -0.031 0.000 2.663 184 S HA 0.269 4.739 4.470 0.000 0.000 0.243 184 S C 0.227 174.838 174.600 0.018 0.000 1.009 184 S CA -0.518 57.712 58.200 0.050 0.000 0.988 184 S CB 0.481 63.693 63.200 0.021 0.000 0.896 184 S HN 0.459 nan 8.310 nan 0.000 0.502 185 S N 1.166 116.762 115.700 -0.173 0.000 2.720 185 S HA 0.608 5.078 4.470 0.000 0.000 0.278 185 S C -1.782 172.555 174.600 -0.437 0.000 1.172 185 S CA -0.668 57.428 58.200 -0.174 0.000 1.019 185 S CB 0.681 63.776 63.200 -0.174 0.000 1.049 185 S HN 0.564 nan 8.310 nan 0.000 0.483 186 W N 1.644 122.940 121.300 -0.008 0.000 3.033 186 W HA 0.545 5.205 4.660 -0.000 0.000 0.336 186 W C -0.897 175.654 176.519 0.054 0.000 1.173 186 W CA -0.910 56.425 57.345 -0.016 0.000 1.185 186 W CB 0.711 30.247 29.460 0.126 0.000 1.425 186 W HN 0.557 nan 8.180 nan 0.000 0.536 187 Y N 2.593 123.104 120.300 0.352 0.000 2.336 187 Y HA 0.089 4.639 4.550 -0.000 0.000 0.331 187 Y C 1.742 177.802 175.900 0.266 0.000 1.211 187 Y CA -0.041 58.203 58.100 0.239 0.000 1.346 187 Y CB 0.889 39.426 38.460 0.128 0.000 1.271 187 Y HN 0.541 nan 8.280 nan 0.000 0.538 188 H N -0.938 118.301 119.070 0.282 0.000 3.233 188 H HA 0.198 4.754 4.556 0.000 0.000 0.263 188 H C -0.337 175.074 175.328 0.138 0.000 1.168 188 H CA 0.228 56.378 56.048 0.169 0.000 1.159 188 H CB 0.642 30.474 29.762 0.115 0.000 1.593 188 H HN 0.703 nan 8.280 nan 0.000 0.580 189 D N 1.146 121.371 120.400 -0.291 0.000 2.559 189 D HA 0.053 4.693 4.640 0.000 0.000 0.296 189 D C 0.851 177.070 176.300 -0.136 0.000 1.118 189 D CA 0.221 54.081 54.000 -0.233 0.000 0.967 189 D CB 0.951 41.513 40.800 -0.397 0.000 1.607 189 D HN 0.384 nan 8.370 nan 0.000 0.493 190 R N 0.403 120.779 120.500 -0.206 0.000 2.679 190 R HA 0.482 4.822 4.340 0.000 0.000 0.269 190 R C 1.127 177.306 176.300 -0.202 0.000 1.076 190 R CA 0.272 56.226 56.100 -0.243 0.000 1.160 190 R CB 0.264 30.320 30.300 -0.407 0.000 1.054 190 R HN 0.085 nan 8.270 nan 0.000 0.507 191 G N 1.829 110.462 108.800 -0.279 0.000 2.596 191 G HA2 -0.347 3.614 3.960 0.000 0.000 0.295 191 G HA3 -0.347 3.614 3.960 0.000 0.000 0.295 191 G C 0.175 174.919 174.900 -0.260 0.000 1.240 191 G CA 0.426 45.248 45.100 -0.462 0.000 0.985 191 G HN 0.894 nan 8.290 nan 0.000 0.555 192 W N 1.735 123.089 121.300 0.090 0.000 3.180 192 W HA 0.572 5.232 4.660 -0.000 0.000 0.254 192 W C 1.751 178.413 176.519 0.238 0.000 1.318 192 W CA -0.199 57.214 57.345 0.113 0.000 1.608 192 W CB -0.036 29.479 29.460 0.092 0.000 1.124 192 W HN 0.747 nan 8.180 nan 0.000 0.694 193 A N 2.792 125.822 122.820 0.351 0.000 2.450 193 A HA 0.469 4.789 4.320 0.000 0.000 0.255 193 A C 0.344 178.080 177.584 0.253 0.000 1.096 193 A CA 0.031 52.258 52.037 0.316 0.000 0.778 193 A CB 0.037 19.199 19.000 0.269 0.000 1.031 193 A HN 0.327 nan 8.150 nan 0.000 0.494 194 K N 1.394 121.971 120.400 0.295 0.000 2.575 194 K HA 0.800 5.120 4.320 0.000 0.000 0.279 194 K C -1.589 175.191 176.600 0.300 0.000 0.969 194 K CA -0.676 55.791 56.287 0.301 0.000 0.868 194 K CB 1.629 34.357 32.500 0.380 0.000 1.457 194 K HN 0.627 nan 8.250 nan 0.000 0.426 195 I N 0.336 121.025 120.570 0.199 0.000 2.787 195 I HA 0.414 4.584 4.170 0.000 0.000 0.294 195 I C -2.020 173.948 176.117 -0.248 0.000 1.365 195 I CA -0.143 61.157 61.300 0.000 0.000 1.029 195 I CB 2.431 40.461 38.000 0.049 0.000 1.313 195 I HN 0.847 nan 8.210 nan 0.000 0.431 196 S N 5.029 120.391 115.700 -0.563 0.000 2.649 196 S HA 0.388 4.858 4.470 0.000 0.000 0.274 196 S C -0.114 174.256 174.600 -0.384 0.000 1.176 196 S CA -0.201 57.638 58.200 -0.602 0.000 0.988 196 S CB 0.953 63.431 63.200 -1.204 0.000 1.071 196 S HN 0.916 nan 8.310 nan 0.000 0.478 197 N N 2.033 120.621 118.700 -0.187 0.000 2.713 197 N HA -0.178 4.562 4.740 0.000 0.000 0.251 197 N C -0.491 174.983 175.510 -0.060 0.000 1.117 197 N CA 2.151 55.147 53.050 -0.091 0.000 0.770 197 N CB -1.139 37.316 38.487 -0.054 0.000 1.137 197 N HN 0.756 nan 8.380 nan 0.000 0.566 198 M N -0.932 118.615 119.600 -0.089 0.000 2.644 198 M HA 0.423 4.903 4.480 0.000 0.000 0.304 198 M C -0.026 176.227 176.300 -0.078 0.000 1.215 198 M CA -0.725 54.532 55.300 -0.071 0.000 0.871 198 M CB 2.234 34.791 32.600 -0.073 0.000 1.740 198 M HN 0.116 nan 8.290 nan 0.000 0.464 199 T N 0.292 114.800 114.554 -0.077 0.000 2.887 199 T HA 0.735 5.085 4.350 0.000 0.000 0.288 199 T C -1.023 173.626 174.700 -0.084 0.000 1.021 199 T CA -0.905 61.148 62.100 -0.079 0.000 1.000 199 T CB 1.999 70.829 68.868 -0.064 0.000 1.034 199 T HN 0.617 nan 8.240 nan 0.000 0.467 200 L N 2.083 123.246 121.223 -0.100 0.000 2.381 200 L HA 0.774 5.114 4.340 0.000 0.000 0.274 200 L C -1.037 175.794 176.870 -0.065 0.000 0.988 200 L CA -0.340 54.452 54.840 -0.080 0.000 0.824 200 L CB 1.752 43.754 42.059 -0.094 0.000 1.263 200 L HN 0.993 nan 8.230 nan 0.000 0.410 201 S N 5.309 121.001 115.700 -0.012 0.000 2.750 201 S HA 0.413 4.883 4.470 0.000 0.000 0.276 201 S C -0.403 174.223 174.600 0.043 0.000 1.165 201 S CA -0.505 57.696 58.200 0.002 0.000 1.047 201 S CB 0.484 63.676 63.200 -0.014 0.000 1.056 201 S HN 0.760 nan 8.310 nan 0.000 0.481 202 N N 3.246 121.985 118.700 0.064 0.000 2.707 202 N HA -0.206 4.534 4.740 0.000 0.000 0.253 202 N C 1.011 176.605 175.510 0.140 0.000 0.998 202 N CA 1.713 54.815 53.050 0.085 0.000 0.751 202 N CB -1.450 37.063 38.487 0.045 0.000 0.920 202 N HN 1.691 nan 8.380 nan 0.000 0.539 203 G N -1.264 107.690 108.800 0.256 0.000 2.179 203 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 203 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 203 G C 0.008 175.026 174.900 0.198 0.000 0.977 203 G CA 0.750 46.091 45.100 0.401 0.000 0.641 203 G HN 0.510 nan 8.290 nan 0.000 0.533 204 K N 0.140 120.603 120.400 0.105 0.000 2.263 204 K HA 0.555 4.875 4.320 0.000 0.000 0.272 204 K C -0.438 176.173 176.600 0.019 0.000 1.033 204 K CA -0.878 55.431 56.287 0.037 0.000 0.884 204 K CB 1.809 34.311 32.500 0.003 0.000 1.107 204 K HN 0.119 nan 8.250 nan 0.000 0.460 205 L N 4.301 125.533 121.223 0.014 0.000 2.295 205 L HA 0.203 4.543 4.340 0.000 0.000 0.288 205 L C -0.104 176.716 176.870 -0.083 0.000 1.079 205 L CA 0.062 54.877 54.840 -0.041 0.000 0.830 205 L CB 0.282 42.309 42.059 -0.052 0.000 1.200 205 L HN 0.470 nan 8.230 nan 0.000 0.438 206 R N 3.767 124.216 120.500 -0.085 0.000 2.340 206 R HA 0.412 4.752 4.340 0.000 0.000 0.300 206 R C -1.043 175.183 176.300 -0.124 0.000 1.069 206 R CA -0.582 55.461 56.100 -0.095 0.000 0.984 206 R CB 0.992 31.250 30.300 -0.070 0.000 1.003 206 R HN 0.523 nan 8.270 nan 0.000 0.459 207 V N 5.370 125.190 119.914 -0.157 0.000 2.488 207 V HA 0.030 4.150 4.120 0.000 0.000 0.277 207 V C 0.674 176.714 176.094 -0.090 0.000 1.046 207 V CA -0.115 62.074 62.300 -0.186 0.000 0.986 207 V CB 1.302 32.953 31.823 -0.286 0.000 0.989 207 V HN 0.806 nan 8.190 nan 0.000 0.475 208 N N 2.873 121.548 118.700 -0.041 0.000 2.368 208 N HA 0.058 4.798 4.740 0.000 0.000 0.178 208 N C 0.398 175.919 175.510 0.018 0.000 1.076 208 N CA 0.315 53.358 53.050 -0.012 0.000 0.889 208 N CB 0.554 39.035 38.487 -0.010 0.000 1.040 208 N HN 0.771 nan 8.380 nan 0.000 0.463 209 Q N 1.094 120.933 119.800 0.066 0.000 2.292 209 Q HA 0.200 4.540 4.340 0.000 0.000 0.270 209 Q C -1.684 174.400 176.000 0.140 0.000 1.024 209 Q CA -0.682 55.176 55.803 0.092 0.000 0.768 209 Q CB 1.341 30.142 28.738 0.105 0.000 1.250 209 Q HN -0.057 nan 8.270 nan 0.000 0.447 210 D N 1.994 122.438 120.400 0.073 0.000 2.472 210 D HA 0.451 5.091 4.640 0.000 0.000 0.237 210 D C 0.233 176.578 176.300 0.075 0.000 1.141 210 D CA 1.308 55.339 54.000 0.051 0.000 0.875 210 D CB 1.128 41.925 40.800 -0.005 0.000 1.192 210 D HN 0.778 nan 8.370 nan 0.000 0.450 211 G N -0.105 108.721 108.800 0.043 0.000 2.313 211 G HA2 0.304 4.264 3.960 0.000 0.000 0.296 211 G HA3 0.304 4.264 3.960 0.000 0.000 0.296 211 G C -1.678 173.117 174.900 -0.175 0.000 1.356 211 G CA -1.064 44.002 45.100 -0.058 0.000 0.833 211 G HN 0.214 nan 8.290 nan 0.000 0.552 212 F N 0.832 120.728 119.950 -0.091 0.000 2.404 212 F HA 0.624 5.151 4.527 0.000 0.000 0.358 212 F C -0.195 175.375 175.800 -0.383 0.000 1.120 212 F CA -0.268 57.563 58.000 -0.281 0.000 1.144 212 F CB 1.116 39.863 39.000 -0.423 0.000 1.133 212 F HN 0.279 nan 8.300 nan 0.000 0.495 213 Y N 1.958 122.114 120.300 -0.240 0.000 2.446 213 Y HA 0.323 4.873 4.550 -0.000 0.000 0.338 213 Y C -0.575 175.202 175.900 -0.206 0.000 1.055 213 Y CA -1.407 56.592 58.100 -0.168 0.000 1.101 213 Y CB 1.088 39.495 38.460 -0.088 0.000 1.221 213 Y HN 0.454 nan 8.280 nan 0.000 0.460 214 Y N 3.163 123.309 120.300 -0.258 0.000 2.327 214 Y HA 0.510 5.060 4.550 -0.000 0.000 0.336 214 Y C -1.446 174.449 175.900 -0.008 0.000 1.035 214 Y CA -0.733 57.263 58.100 -0.173 0.000 1.165 214 Y CB 0.360 38.535 38.460 -0.474 0.000 1.181 214 Y HN 0.474 nan 8.280 nan 0.000 0.494 215 L N 7.957 129.001 121.223 -0.299 0.000 2.325 215 L HA 0.466 4.806 4.340 0.000 0.000 0.278 215 L C -1.094 175.648 176.870 -0.213 0.000 1.023 215 L CA -1.063 53.680 54.840 -0.162 0.000 0.811 215 L CB 1.039 43.069 42.059 -0.048 0.000 1.249 215 L HN 0.666 nan 8.230 nan 0.000 0.431 216 Y N 0.914 121.196 120.300 -0.030 0.000 2.581 216 Y HA 0.918 5.468 4.550 0.000 0.000 0.337 216 Y C -1.121 174.885 175.900 0.176 0.000 1.108 216 Y CA -1.478 56.669 58.100 0.077 0.000 1.033 216 Y CB 1.446 40.060 38.460 0.257 0.000 1.318 216 Y HN 0.707 nan 8.280 nan 0.000 0.459 217 A N 2.633 125.626 122.820 0.288 0.000 2.520 217 A HA 0.603 4.923 4.320 0.000 0.000 0.298 217 A C -1.940 175.673 177.584 0.048 0.000 1.051 217 A CA -0.864 51.267 52.037 0.156 0.000 0.690 217 A CB 1.783 20.799 19.000 0.028 0.000 1.281 217 A HN 0.861 nan 8.150 nan 0.000 0.402 218 N N 2.189 120.745 118.700 -0.241 0.000 2.399 218 N HA 0.525 5.265 4.740 0.000 0.000 0.284 218 N C -1.612 173.701 175.510 -0.328 0.000 1.025 218 N CA -0.347 52.477 53.050 -0.376 0.000 0.885 218 N CB 0.958 39.009 38.487 -0.726 0.000 1.339 218 N HN 0.501 nan 8.380 nan 0.000 0.487 219 I N 2.967 123.401 120.570 -0.227 0.000 2.466 219 I HA 0.353 4.523 4.170 0.000 0.000 0.289 219 I C -0.165 175.722 176.117 -0.383 0.000 1.026 219 I CA -0.595 60.537 61.300 -0.281 0.000 1.078 219 I CB 1.147 38.983 38.000 -0.273 0.000 1.249 219 I HN 0.428 nan 8.210 nan 0.000 0.429 220 C N 6.279 125.329 119.300 -0.417 0.000 2.351 220 C HA 0.651 5.111 4.460 0.000 0.000 0.326 220 C C -0.085 174.558 174.990 -0.578 0.000 1.272 220 C CA -0.522 58.232 59.018 -0.439 0.000 1.650 220 C CB 0.621 28.269 27.740 -0.154 0.000 2.257 220 C HN 0.510 nan 8.230 nan 0.000 0.505 221 F N 2.785 122.589 119.950 -0.244 0.000 2.480 221 F HA 0.780 5.307 4.527 -0.000 0.000 0.329 221 F C 0.430 176.246 175.800 0.027 0.000 1.091 221 F CA -0.553 57.446 58.000 -0.002 0.000 0.972 221 F CB 1.365 40.431 39.000 0.111 0.000 1.150 221 F HN 0.593 nan 8.300 nan 0.000 0.467 222 R N 0.608 121.338 120.500 0.383 0.000 2.680 222 R HA 0.675 5.015 4.340 0.000 0.000 0.269 222 R C -2.232 174.236 176.300 0.281 0.000 1.026 222 R CA -1.054 55.164 56.100 0.196 0.000 0.889 222 R CB 1.318 31.829 30.300 0.352 0.000 1.241 222 R HN 0.729 nan 8.270 nan 0.000 0.463 223 H N 0.515 119.501 119.070 -0.141 0.000 2.947 223 H HA 0.425 4.981 4.556 0.000 0.000 0.354 223 H C -1.645 173.744 175.328 0.103 0.000 1.085 223 H CA -0.639 55.456 56.048 0.079 0.000 1.253 223 H CB 1.378 31.250 29.762 0.185 0.000 1.757 223 H HN 0.707 nan 8.280 nan 0.000 0.523 224 H N 3.355 122.216 119.070 -0.348 0.000 2.573 224 H HA 0.138 4.694 4.556 -0.000 0.000 0.351 224 H C 0.604 175.741 175.328 -0.317 0.000 1.163 224 H CA -0.017 55.987 56.048 -0.073 0.000 1.205 224 H CB 1.744 31.572 29.762 0.110 0.000 1.605 224 H HN 0.985 nan 8.280 nan 0.000 0.525 225 E N 0.645 120.703 120.200 -0.237 0.000 2.338 225 E HA -0.129 4.221 4.350 0.000 0.000 0.197 225 E C 0.984 177.649 176.600 0.108 0.000 1.007 225 E CA 1.360 57.753 56.400 -0.011 0.000 0.849 225 E CB -0.081 29.597 29.700 -0.036 0.000 0.774 225 E HN 0.616 nan 8.360 nan 0.000 0.506 226 T N -1.679 113.032 114.554 0.261 0.000 3.113 226 T HA 0.044 4.394 4.350 0.000 0.000 0.263 226 T C 1.648 176.406 174.700 0.097 0.000 1.143 226 T CA 0.697 62.900 62.100 0.172 0.000 1.090 226 T CB -0.032 68.925 68.868 0.147 0.000 0.922 226 T HN 0.053 nan 8.240 nan 0.000 0.521 227 S N 0.755 116.495 115.700 0.067 0.000 2.593 227 S HA 0.527 4.997 4.470 0.000 0.000 0.217 227 S C 1.242 175.936 174.600 0.156 0.000 0.966 227 S CA -0.063 58.187 58.200 0.083 0.000 0.914 227 S CB -0.333 62.898 63.200 0.052 0.000 0.776 227 S HN 1.114 nan 8.310 nan 0.000 0.523 228 G N 1.364 110.260 108.800 0.159 0.000 2.685 228 G HA2 -0.155 3.805 3.960 0.000 0.000 0.387 228 G HA3 -0.155 3.805 3.960 0.000 0.000 0.387 228 G C -0.457 174.598 174.900 0.257 0.000 1.324 228 G CA -0.773 44.428 45.100 0.169 0.000 0.878 228 G HN 0.295 nan 8.290 nan 0.000 0.527 229 S N -1.207 114.591 115.700 0.163 0.000 2.564 229 S HA 0.401 4.871 4.470 0.000 0.000 0.278 229 S C 0.779 175.398 174.600 0.031 0.000 1.333 229 S CA 0.217 58.487 58.200 0.117 0.000 1.048 229 S CB 1.644 64.881 63.200 0.062 0.000 0.900 229 S HN 1.751 nan 8.310 nan 0.000 0.505 230 V N 5.928 125.766 119.914 -0.127 0.000 2.450 230 V HA 0.118 4.238 4.120 0.000 0.000 0.281 230 V C -1.420 174.608 176.094 -0.110 0.000 1.019 230 V CA -1.500 60.656 62.300 -0.241 0.000 1.062 230 V CB 0.078 31.669 31.823 -0.387 0.000 0.979 230 V HN 0.752 nan 8.190 nan 0.000 0.477 231 P HA -0.185 nan 4.420 nan 0.000 0.236 231 P C 0.770 178.048 177.300 -0.037 0.000 0.865 231 P CA 1.509 64.585 63.100 -0.039 0.000 1.105 231 P CB -0.381 31.294 31.700 -0.042 0.000 0.694 232 T N -1.590 112.943 114.554 -0.035 0.000 2.847 232 T HA 0.154 4.504 4.350 0.000 0.000 0.279 232 T C 0.044 174.721 174.700 -0.039 0.000 0.984 232 T CA -0.421 61.667 62.100 -0.020 0.000 0.988 232 T CB 0.014 68.886 68.868 0.007 0.000 1.040 232 T HN -0.008 nan 8.240 nan 0.000 0.528 233 D N 1.264 121.652 120.400 -0.019 0.000 3.058 233 D HA 0.186 4.826 4.640 0.000 0.000 0.272 233 D C -1.522 174.781 176.300 0.006 0.000 1.350 233 D CA -0.216 53.759 54.000 -0.041 0.000 0.863 233 D CB -0.611 40.166 40.800 -0.038 0.000 1.064 233 D HN 0.426 nan 8.370 nan 0.000 0.488 234 Y N 0.904 121.140 120.300 -0.106 0.000 2.328 234 Y HA 0.505 5.055 4.550 0.000 0.000 0.333 234 Y C -1.675 174.125 175.900 -0.167 0.000 0.958 234 Y CA -1.208 56.819 58.100 -0.121 0.000 1.167 234 Y CB 0.884 39.289 38.460 -0.092 0.000 1.151 234 Y HN -0.033 nan 8.280 nan 0.000 0.470 235 L N 6.558 127.338 121.223 -0.738 0.000 2.406 235 L HA 0.490 4.830 4.340 0.000 0.000 0.270 235 L C -1.370 175.015 176.870 -0.809 0.000 0.982 235 L CA -0.214 54.230 54.840 -0.660 0.000 0.843 235 L CB 1.715 43.409 42.059 -0.608 0.000 1.225 235 L HN 0.726 nan 8.230 nan 0.000 0.412 236 Q N 5.161 124.567 119.800 -0.656 0.000 2.309 236 Q HA 0.532 4.872 4.340 0.000 0.000 0.270 236 Q C -1.766 173.957 176.000 -0.461 0.000 1.023 236 Q CA -0.592 54.899 55.803 -0.520 0.000 0.758 236 Q CB 1.437 29.984 28.738 -0.318 0.000 1.247 236 Q HN 0.685 nan 8.270 nan 0.000 0.455 237 L N 4.699 125.588 121.223 -0.557 0.000 2.257 237 L HA 0.517 4.857 4.340 0.000 0.000 0.290 237 L C -0.452 176.234 176.870 -0.306 0.000 1.044 237 L CA -0.275 54.153 54.840 -0.687 0.000 0.810 237 L CB 0.802 42.289 42.059 -0.954 0.000 1.193 237 L HN 0.526 nan 8.230 nan 0.000 0.425 238 M N 3.943 123.423 119.600 -0.199 0.000 2.518 238 M HA 0.479 4.959 4.480 0.000 0.000 0.300 238 M C -0.875 175.409 176.300 -0.028 0.000 1.175 238 M CA -0.638 54.586 55.300 -0.126 0.000 0.890 238 M CB 2.616 35.097 32.600 -0.197 0.000 1.710 238 M HN 0.258 nan 8.290 nan 0.000 0.453 239 V N 3.304 123.107 119.914 -0.186 0.000 2.628 239 V HA 0.662 4.782 4.120 0.000 0.000 0.306 239 V C -1.908 173.920 176.094 -0.444 0.000 1.045 239 V CA -0.335 61.875 62.300 -0.150 0.000 0.905 239 V CB 2.098 33.895 31.823 -0.044 0.000 0.997 239 V HN 0.760 nan 8.190 nan 0.000 0.436 240 Y N 4.015 124.315 120.300 -0.001 0.000 2.361 240 Y HA 0.595 5.145 4.550 0.000 0.000 0.337 240 Y C -0.077 175.770 175.900 -0.088 0.000 0.965 240 Y CA -0.929 57.152 58.100 -0.032 0.000 1.091 240 Y CB 2.142 40.584 38.460 -0.029 0.000 1.182 240 Y HN 0.368 nan 8.280 nan 0.000 0.450 241 V N 5.108 125.030 119.914 0.014 0.000 2.364 241 V HA 0.433 4.553 4.120 0.000 0.000 0.272 241 V C -0.258 175.771 176.094 -0.109 0.000 1.036 241 V CA -0.665 61.573 62.300 -0.104 0.000 0.880 241 V CB 0.917 32.654 31.823 -0.143 0.000 0.991 241 V HN 0.559 nan 8.190 nan 0.000 0.460 242 V N 5.040 124.875 119.914 -0.131 0.000 2.628 242 V HA 0.512 4.632 4.120 0.000 0.000 0.306 242 V C -0.095 175.913 176.094 -0.145 0.000 1.045 242 V CA -0.963 61.269 62.300 -0.112 0.000 0.905 242 V CB 2.086 33.854 31.823 -0.091 0.000 0.997 242 V HN 0.850 nan 8.190 nan 0.000 0.436 243 K N 2.397 122.722 120.400 -0.125 0.000 2.244 243 K HA 0.718 5.038 4.320 0.000 0.000 0.260 243 K C -0.538 176.013 176.600 -0.082 0.000 0.951 243 K CA -0.272 55.944 56.287 -0.118 0.000 0.826 243 K CB 1.544 33.967 32.500 -0.129 0.000 1.108 243 K HN 0.886 nan 8.250 nan 0.000 0.433 244 T N 0.298 114.801 114.554 -0.086 0.000 2.807 244 T HA 0.453 4.803 4.350 0.000 0.000 0.277 244 T C -1.001 173.664 174.700 -0.059 0.000 1.006 244 T CA -0.914 61.141 62.100 -0.074 0.000 1.006 244 T CB 1.571 70.390 68.868 -0.082 0.000 1.274 244 T HN 0.419 nan 8.240 nan 0.000 0.569 245 S N -0.699 114.971 115.700 -0.049 0.000 2.649 245 S HA 0.345 4.815 4.470 0.000 0.000 0.274 245 S C 0.939 175.517 174.600 -0.038 0.000 1.176 245 S CA -0.766 57.409 58.200 -0.042 0.000 0.988 245 S CB 0.323 63.505 63.200 -0.029 0.000 1.071 245 S HN 0.655 nan 8.310 nan 0.000 0.478 246 I N 3.763 124.310 120.570 -0.038 0.000 2.290 246 I HA -0.270 3.900 4.170 0.000 0.000 0.253 246 I C 2.464 178.566 176.117 -0.026 0.000 1.112 246 I CA 1.404 62.685 61.300 -0.032 0.000 1.377 246 I CB -0.221 37.761 38.000 -0.030 0.000 1.060 246 I HN 0.660 nan 8.210 nan 0.000 0.428 247 K N 1.045 121.430 120.400 -0.024 0.000 1.964 247 K HA -0.081 4.239 4.320 0.000 0.000 0.218 247 K C 0.488 177.078 176.600 -0.016 0.000 1.043 247 K CA 1.253 57.529 56.287 -0.018 0.000 0.966 247 K CB -0.039 32.451 32.500 -0.016 0.000 0.739 247 K HN 0.003 nan 8.250 nan 0.000 0.443 248 I N 1.932 122.494 120.570 -0.013 0.000 2.322 248 I HA 0.083 4.253 4.170 0.000 0.000 0.292 248 I C -1.969 174.130 176.117 -0.029 0.000 1.060 248 I CA -2.023 59.272 61.300 -0.010 0.000 1.309 248 I CB 1.423 39.434 38.000 0.017 0.000 1.415 248 I HN 0.210 nan 8.210 nan 0.000 0.492 249 P HA -0.105 nan 4.420 nan 0.000 0.218 249 P C 0.592 177.844 177.300 -0.079 0.000 1.148 249 P CA 0.863 63.933 63.100 -0.050 0.000 0.822 249 P CB 0.194 31.869 31.700 -0.042 0.000 0.784 250 S N -0.418 115.227 115.700 -0.092 0.000 2.579 250 S HA 0.317 4.787 4.470 0.000 0.000 0.275 250 S C 0.327 174.753 174.600 -0.290 0.000 1.345 250 S CA -0.378 57.715 58.200 -0.178 0.000 1.031 250 S CB -0.163 62.942 63.200 -0.159 0.000 0.892 250 S HN 0.160 nan 8.310 nan 0.000 0.529 251 S N 3.337 118.783 115.700 -0.423 0.000 2.566 251 S HA 0.644 5.114 4.470 0.000 0.000 0.298 251 S C -1.401 172.805 174.600 -0.655 0.000 1.083 251 S CA -0.835 57.118 58.200 -0.413 0.000 0.978 251 S CB 1.135 64.201 63.200 -0.222 0.000 1.073 251 S HN 0.803 nan 8.310 nan 0.000 0.491 252 H N 1.163 120.191 119.070 -0.069 0.000 2.806 252 H HA 0.437 4.993 4.556 0.000 0.000 0.367 252 H C -0.962 174.326 175.328 -0.067 0.000 1.136 252 H CA -0.791 55.221 56.048 -0.060 0.000 1.178 252 H CB 1.431 31.166 29.762 -0.045 0.000 1.718 252 H HN 0.610 nan 8.280 nan 0.000 0.540 253 N N 2.054 120.801 118.700 0.079 0.000 2.475 253 N HA 0.058 4.798 4.740 0.000 0.000 0.267 253 N C 1.227 176.752 175.510 0.026 0.000 1.169 253 N CA -0.070 53.010 53.050 0.050 0.000 0.947 253 N CB 1.162 39.709 38.487 0.099 0.000 1.061 253 N HN 0.506 nan 8.380 nan 0.000 0.466 254 L N 1.058 122.240 121.223 -0.068 0.000 2.221 254 L HA 0.283 4.623 4.340 0.000 0.000 0.202 254 L C 0.566 177.440 176.870 0.007 0.000 1.074 254 L CA 0.903 55.639 54.840 -0.173 0.000 0.795 254 L CB 0.064 41.733 42.059 -0.651 0.000 0.960 254 L HN 0.378 nan 8.230 nan 0.000 0.458 255 M N -0.631 118.973 119.600 0.006 0.000 2.531 255 M HA 0.368 4.848 4.480 0.000 0.000 0.286 255 M C -1.156 175.173 176.300 0.049 0.000 1.232 255 M CA -0.417 54.929 55.300 0.077 0.000 0.877 255 M CB 3.398 36.046 32.600 0.080 0.000 1.726 255 M HN -0.197 nan 8.290 nan 0.000 0.463 256 K N 0.978 121.396 120.400 0.030 0.000 2.535 256 K HA 0.820 5.140 4.320 0.000 0.000 0.251 256 K C -1.529 175.022 176.600 -0.083 0.000 0.942 256 K CA -0.473 55.770 56.287 -0.073 0.000 0.798 256 K CB 2.467 34.966 32.500 -0.002 0.000 1.267 256 K HN 0.885 nan 8.250 nan 0.000 0.434 257 G N 0.889 109.594 108.800 -0.157 0.000 2.695 257 G HA2 0.827 4.788 3.960 0.000 0.000 0.290 257 G HA3 0.827 4.788 3.960 0.000 0.000 0.290 257 G C -0.691 174.168 174.900 -0.068 0.000 1.410 257 G CA -0.413 44.648 45.100 -0.066 0.000 0.844 257 G HN 0.979 nan 8.290 nan 0.000 0.478 258 G N -1.401 107.424 108.800 0.042 0.000 2.357 258 G HA2 0.543 4.503 3.960 0.000 0.000 0.289 258 G HA3 0.543 4.503 3.960 0.000 0.000 0.289 258 G C -0.923 174.017 174.900 0.067 0.000 1.302 258 G CA 0.671 45.847 45.100 0.126 0.000 0.936 258 G HN 1.960 nan 8.290 nan 0.000 0.513 259 S N -1.347 114.294 115.700 -0.098 0.000 2.537 259 S HA 0.750 5.220 4.470 0.000 0.000 0.271 259 S C -0.040 174.316 174.600 -0.407 0.000 1.148 259 S CA 0.691 58.724 58.200 -0.278 0.000 0.868 259 S CB 1.244 64.162 63.200 -0.469 0.000 1.115 259 S HN 2.048 nan 8.310 nan 0.000 0.461 260 T N 2.377 116.723 114.554 -0.345 0.000 2.907 260 T HA 0.621 4.971 4.350 0.000 0.000 0.298 260 T C -0.543 173.878 174.700 -0.466 0.000 1.017 260 T CA -0.533 61.309 62.100 -0.430 0.000 1.118 260 T CB 0.591 69.253 68.868 -0.344 0.000 0.948 260 T HN 0.479 nan 8.240 nan 0.000 0.531 261 K N 1.919 121.979 120.400 -0.566 0.000 2.443 261 K HA 0.384 4.704 4.320 0.000 0.000 0.251 261 K C -0.919 175.422 176.600 -0.433 0.000 0.972 261 K CA -0.738 55.226 56.287 -0.538 0.000 0.833 261 K CB 2.432 34.396 32.500 -0.893 0.000 1.317 261 K HN 0.831 nan 8.250 nan 0.000 0.441 262 N N 1.492 120.058 118.700 -0.224 0.000 2.696 262 N HA 0.177 4.917 4.740 0.000 0.000 0.246 262 N C -0.836 174.703 175.510 0.049 0.000 1.057 262 N CA -0.294 52.684 53.050 -0.119 0.000 0.867 262 N CB 0.532 38.982 38.487 -0.061 0.000 1.141 262 N HN 0.365 nan 8.380 nan 0.000 0.517 263 W N 2.183 123.268 121.300 -0.359 0.000 3.086 263 W HA 0.213 4.873 4.660 0.000 0.000 0.436 263 W C 1.445 177.632 176.519 -0.554 0.000 0.939 263 W CA -0.601 56.335 57.345 -0.682 0.000 2.108 263 W CB -0.448 28.553 29.460 -0.766 0.000 1.093 263 W HN 0.507 nan 8.180 nan 0.000 0.783 264 S N -1.731 113.928 115.700 -0.067 0.000 2.557 264 S HA 0.311 4.781 4.470 0.000 0.000 0.223 264 S C 1.144 175.768 174.600 0.040 0.000 0.969 264 S CA 0.053 58.239 58.200 -0.023 0.000 0.927 264 S CB 0.167 63.352 63.200 -0.025 0.000 0.806 264 S HN 0.035 nan 8.310 nan 0.000 0.489 265 G N 2.467 111.321 108.800 0.090 0.000 2.590 265 G HA2 0.224 4.184 3.960 0.000 0.000 0.276 265 G HA3 0.224 4.184 3.960 0.000 0.000 0.276 265 G C 0.413 175.396 174.900 0.139 0.000 1.337 265 G CA -0.210 44.965 45.100 0.124 0.000 1.030 265 G HN 0.551 nan 8.290 nan 0.000 0.534 266 N N -1.320 117.436 118.700 0.094 0.000 2.273 266 N HA 0.096 4.836 4.740 0.000 0.000 0.231 266 N C 0.410 175.938 175.510 0.030 0.000 1.134 266 N CA -0.023 53.066 53.050 0.065 0.000 0.856 266 N CB 0.346 38.858 38.487 0.041 0.000 1.068 266 N HN 0.416 nan 8.380 nan 0.000 0.510 267 S N -0.082 115.622 115.700 0.007 0.000 2.616 267 S HA 0.194 4.664 4.470 0.000 0.000 0.277 267 S C 1.061 175.569 174.600 -0.154 0.000 1.234 267 S CA -0.702 57.440 58.200 -0.097 0.000 1.028 267 S CB 1.616 64.714 63.200 -0.170 0.000 0.988 267 S HN 0.284 nan 8.310 nan 0.000 0.522 268 E N 0.835 120.936 120.200 -0.166 0.000 2.347 268 E HA 0.010 4.360 4.350 0.000 0.000 0.196 268 E C -0.321 176.090 176.600 -0.316 0.000 1.008 268 E CA 0.502 56.755 56.400 -0.246 0.000 0.852 268 E CB -0.140 29.412 29.700 -0.248 0.000 0.783 268 E HN 0.584 nan 8.360 nan 0.000 0.505 269 F N 0.986 120.657 119.950 -0.466 0.000 2.601 269 F HA 0.442 4.969 4.527 0.000 0.000 0.309 269 F C -0.994 174.430 175.800 -0.626 0.000 1.089 269 F CA -1.068 56.700 58.000 -0.387 0.000 0.940 269 F CB 1.662 40.548 39.000 -0.190 0.000 1.273 269 F HN -0.134 nan 8.300 nan 0.000 0.450 270 H N 4.921 123.311 119.070 -1.134 0.000 2.771 270 H HA 0.469 5.025 4.556 0.000 0.000 0.361 270 H C -1.779 172.715 175.328 -1.389 0.000 1.108 270 H CA -0.558 54.698 56.048 -1.321 0.000 1.201 270 H CB 2.576 31.153 29.762 -1.975 0.000 1.681 270 H HN 0.651 nan 8.280 nan 0.000 0.534 271 F N 2.900 122.393 119.950 -0.761 0.000 2.619 271 F HA 0.444 4.971 4.527 0.000 0.000 0.308 271 F C -1.990 174.030 175.800 0.366 0.000 1.097 271 F CA -0.641 57.252 58.000 -0.178 0.000 0.953 271 F CB 1.952 40.916 39.000 -0.060 0.000 1.287 271 F HN 0.480 nan 8.300 nan 0.000 0.446 272 Y N 3.480 123.631 120.300 -0.249 0.000 2.480 272 Y HA 0.545 5.095 4.550 -0.000 0.000 0.329 272 Y C -1.644 174.127 175.900 -0.214 0.000 1.127 272 Y CA -0.794 57.316 58.100 0.017 0.000 1.037 272 Y CB 1.692 40.324 38.460 0.287 0.000 1.320 272 Y HN 0.681 nan 8.280 nan 0.000 0.446 273 S N 5.804 121.050 115.700 -0.757 0.000 2.542 273 S HA 0.881 5.351 4.470 0.000 0.000 0.293 273 S C -1.256 172.882 174.600 -0.769 0.000 1.089 273 S CA -0.724 57.113 58.200 -0.605 0.000 0.961 273 S CB 1.669 64.776 63.200 -0.154 0.000 1.062 273 S HN 0.588 nan 8.310 nan 0.000 0.483 274 I N 2.212 122.520 120.570 -0.436 0.000 2.474 274 I HA 0.501 4.671 4.170 0.000 0.000 0.294 274 I C -0.409 175.643 176.117 -0.109 0.000 1.005 274 I CA -0.705 60.456 61.300 -0.232 0.000 1.113 274 I CB 1.938 39.890 38.000 -0.080 0.000 1.289 274 I HN 0.721 nan 8.210 nan 0.000 0.436 275 N N 4.643 123.323 118.700 -0.034 0.000 2.284 275 N HA 0.772 5.512 4.740 0.000 0.000 0.300 275 N C -1.349 174.200 175.510 0.065 0.000 1.047 275 N CA -0.509 52.557 53.050 0.027 0.000 0.821 275 N CB 2.101 40.627 38.487 0.064 0.000 1.337 275 N HN 0.474 nan 8.380 nan 0.000 0.482 276 V N -0.619 119.354 119.914 0.098 0.000 3.114 276 V HA 1.052 5.172 4.120 0.000 0.000 0.308 276 V C -0.128 176.067 176.094 0.168 0.000 1.168 276 V CA -0.731 61.638 62.300 0.114 0.000 1.015 276 V CB 1.385 33.250 31.823 0.071 0.000 1.050 276 V HN 0.762 nan 8.190 nan 0.000 0.433 277 G N -0.426 108.471 108.800 0.161 0.000 2.703 277 G HA2 0.900 4.860 3.960 0.000 0.000 0.294 277 G HA3 0.900 4.860 3.960 0.000 0.000 0.294 277 G C -0.603 174.330 174.900 0.055 0.000 1.451 277 G CA -0.013 45.137 45.100 0.084 0.000 0.869 277 G HN 1.810 nan 8.290 nan 0.000 0.516 278 G N -1.129 107.554 108.800 -0.194 0.000 2.523 278 G HA2 0.587 4.547 3.960 0.000 0.000 0.291 278 G HA3 0.587 4.547 3.960 0.000 0.000 0.291 278 G C -2.099 172.756 174.900 -0.074 0.000 1.450 278 G CA -0.735 44.364 45.100 -0.001 0.000 0.790 278 G HN 0.996 nan 8.290 nan 0.000 0.496 279 F N 0.957 120.701 119.950 -0.343 0.000 2.388 279 F HA 0.816 5.343 4.527 -0.000 0.000 0.358 279 F C -1.269 174.264 175.800 -0.444 0.000 1.122 279 F CA -1.149 56.772 58.000 -0.131 0.000 1.056 279 F CB 0.844 39.848 39.000 0.007 0.000 1.155 279 F HN 0.260 nan 8.300 nan 0.000 0.461 280 F N 4.288 124.150 119.950 -0.145 0.000 2.576 280 F HA 0.383 4.910 4.527 -0.000 0.000 0.313 280 F C -0.387 175.339 175.800 -0.124 0.000 1.078 280 F CA -1.185 56.782 58.000 -0.055 0.000 0.921 280 F CB 1.876 40.847 39.000 -0.048 0.000 1.232 280 F HN 0.250 nan 8.300 nan 0.000 0.459 281 K N 3.697 124.149 120.400 0.087 0.000 2.312 281 K HA 0.584 4.904 4.320 0.000 0.000 0.287 281 K C -1.532 174.981 176.600 -0.144 0.000 1.062 281 K CA -0.081 56.044 56.287 -0.269 0.000 0.934 281 K CB 0.333 32.661 32.500 -0.286 0.000 1.027 281 K HN 0.661 nan 8.250 nan 0.000 0.478 282 L N 4.790 125.919 121.223 -0.157 0.000 2.386 282 L HA 0.532 4.872 4.340 0.000 0.000 0.271 282 L C -0.155 176.649 176.870 -0.111 0.000 0.993 282 L CA -1.228 53.536 54.840 -0.127 0.000 0.819 282 L CB 1.808 43.736 42.059 -0.218 0.000 1.294 282 L HN 0.537 nan 8.230 nan 0.000 0.414 283 R N 1.673 122.111 120.500 -0.104 0.000 2.540 283 R HA 0.598 4.938 4.340 0.000 0.000 0.287 283 R C -0.211 176.045 176.300 -0.073 0.000 0.980 283 R CA -0.800 55.255 56.100 -0.075 0.000 0.966 283 R CB 1.772 32.034 30.300 -0.063 0.000 1.106 283 R HN 0.730 nan 8.270 nan 0.000 0.480 284 A N 0.727 123.519 122.820 -0.047 0.000 2.567 284 A HA 0.354 4.674 4.320 0.000 0.000 0.240 284 A C 1.288 178.841 177.584 -0.050 0.000 1.053 284 A CA 1.229 53.239 52.037 -0.044 0.000 0.755 284 A CB -0.422 18.565 19.000 -0.021 0.000 0.978 284 A HN 0.932 nan 8.150 nan 0.000 0.507 285 G N 1.641 110.406 108.800 -0.059 0.000 2.259 285 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 285 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 285 G C 0.122 174.982 174.900 -0.066 0.000 1.001 285 G CA 0.276 45.343 45.100 -0.054 0.000 0.627 285 G HN 0.850 nan 8.290 nan 0.000 0.501 286 E N 1.041 121.190 120.200 -0.085 0.000 2.383 286 E HA 0.506 4.856 4.350 0.000 0.000 0.264 286 E C -0.187 176.344 176.600 -0.115 0.000 1.050 286 E CA 0.164 56.506 56.400 -0.097 0.000 0.896 286 E CB 0.722 30.356 29.700 -0.111 0.000 0.982 286 E HN 0.511 nan 8.360 nan 0.000 0.424 287 E N 1.819 121.957 120.200 -0.104 0.000 2.222 287 E HA 0.356 4.706 4.350 0.000 0.000 0.267 287 E C -0.806 175.727 176.600 -0.112 0.000 0.884 287 E CA -0.684 55.657 56.400 -0.100 0.000 0.764 287 E CB 1.523 31.180 29.700 -0.072 0.000 1.169 287 E HN 0.233 nan 8.360 nan 0.000 0.413 288 I N 2.221 122.728 120.570 -0.105 0.000 2.441 288 I HA 0.431 4.601 4.170 0.000 0.000 0.295 288 I C 0.116 176.176 176.117 -0.095 0.000 0.994 288 I CA -0.522 60.712 61.300 -0.111 0.000 1.144 288 I CB 1.040 38.983 38.000 -0.096 0.000 1.314 288 I HN 0.589 nan 8.210 nan 0.000 0.445 289 S N 6.150 121.734 115.700 -0.193 0.000 2.596 289 S HA 0.748 5.218 4.470 0.000 0.000 0.270 289 S C -1.236 173.150 174.600 -0.356 0.000 1.155 289 S CA -0.852 57.185 58.200 -0.271 0.000 0.827 289 S CB 2.377 65.508 63.200 -0.114 0.000 1.130 289 S HN 0.281 nan 8.310 nan 0.000 0.467 290 I N 1.408 121.762 120.570 -0.359 0.000 2.441 290 I HA 0.476 4.646 4.170 0.000 0.000 0.295 290 I C -0.215 175.888 176.117 -0.022 0.000 0.994 290 I CA -0.430 60.724 61.300 -0.243 0.000 1.144 290 I CB 1.477 39.292 38.000 -0.307 0.000 1.314 290 I HN 0.796 nan 8.210 nan 0.000 0.445 291 Q N 4.481 124.311 119.800 0.050 0.000 2.337 291 Q HA 0.716 5.056 4.340 0.000 0.000 0.266 291 Q C -0.798 175.328 176.000 0.210 0.000 1.023 291 Q CA -0.784 55.094 55.803 0.125 0.000 0.829 291 Q CB 3.364 32.175 28.738 0.123 0.000 1.306 291 Q HN 0.572 nan 8.270 nan 0.000 0.449 292 V N -1.322 118.704 119.914 0.187 0.000 2.914 292 V HA 0.531 4.651 4.120 0.000 0.000 0.314 292 V C 0.707 176.940 176.094 0.232 0.000 1.084 292 V CA -0.347 62.100 62.300 0.245 0.000 0.963 292 V CB 1.752 33.715 31.823 0.233 0.000 1.025 292 V HN 0.925 nan 8.190 nan 0.000 0.432 293 S N 2.121 117.954 115.700 0.221 0.000 2.388 293 S HA 0.101 4.571 4.470 0.000 0.000 0.223 293 S C 0.620 175.258 174.600 0.063 0.000 1.034 293 S CA 0.907 59.173 58.200 0.109 0.000 0.963 293 S CB -0.589 62.613 63.200 0.004 0.000 0.827 293 S HN 0.863 nan 8.310 nan 0.000 0.481 294 N N 2.185 120.929 118.700 0.073 0.000 2.851 294 N HA 0.441 5.181 4.740 0.000 0.000 0.248 294 N C -2.599 173.042 175.510 0.217 0.000 1.221 294 N CA -1.657 51.429 53.050 0.060 0.000 0.847 294 N CB 1.849 40.265 38.487 -0.117 0.000 1.150 294 N HN 0.143 nan 8.380 nan 0.000 0.507 295 P HA -0.166 nan 4.420 nan 0.000 0.216 295 P C 1.056 178.414 177.300 0.097 0.000 1.150 295 P CA 1.165 64.328 63.100 0.106 0.000 0.837 295 P CB 0.226 31.953 31.700 0.045 0.000 0.786 296 S N -1.592 114.164 115.700 0.094 0.000 2.607 296 S HA 0.044 4.514 4.470 0.000 0.000 0.224 296 S C 1.474 176.176 174.600 0.171 0.000 0.969 296 S CA 0.457 58.718 58.200 0.101 0.000 0.927 296 S CB -1.203 62.042 63.200 0.076 0.000 0.772 296 S HN 0.106 nan 8.310 nan 0.000 0.533 297 L N 0.449 121.815 121.223 0.239 0.000 2.640 297 L HA 0.414 4.754 4.340 0.000 0.000 0.230 297 L C 0.499 177.569 176.870 0.333 0.000 1.123 297 L CA -0.160 54.894 54.840 0.357 0.000 0.900 297 L CB -0.051 42.262 42.059 0.423 0.000 1.146 297 L HN 0.274 nan 8.230 nan 0.000 0.484 298 L N 1.244 122.567 121.223 0.167 0.000 2.499 298 L HA 0.003 4.343 4.340 0.000 0.000 0.273 298 L C 0.332 177.204 176.870 0.004 0.000 1.195 298 L CA 0.127 54.936 54.840 -0.052 0.000 0.882 298 L CB 0.410 42.400 42.059 -0.114 0.000 1.133 298 L HN 0.039 nan 8.230 nan 0.000 0.483 299 D N 6.188 126.570 120.400 -0.029 0.000 2.343 299 D HA 0.103 4.743 4.640 0.000 0.000 0.255 299 D C -1.580 174.753 176.300 0.056 0.000 1.187 299 D CA -1.645 52.406 54.000 0.085 0.000 0.875 299 D CB 1.508 42.407 40.800 0.164 0.000 1.136 299 D HN 0.269 nan 8.370 nan 0.000 0.469 300 P HA 0.048 nan 4.420 nan 0.000 0.245 300 P C -0.303 177.057 177.300 0.100 0.000 1.212 300 P CA -0.105 63.023 63.100 0.046 0.000 0.774 300 P CB 0.460 32.184 31.700 0.040 0.000 0.999 301 D N 0.846 121.333 120.400 0.145 0.000 2.382 301 D HA -0.012 4.628 4.640 0.000 0.000 0.245 301 D C 1.645 178.092 176.300 0.245 0.000 1.120 301 D CA 0.163 54.273 54.000 0.184 0.000 0.890 301 D CB 0.794 41.713 40.800 0.199 0.000 1.201 301 D HN 0.255 nan 8.370 nan 0.000 0.433 302 Q N 1.148 121.107 119.800 0.265 0.000 2.230 302 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 302 Q C 0.619 176.908 176.000 0.483 0.000 0.963 302 Q CA 1.036 57.049 55.803 0.350 0.000 0.866 302 Q CB 0.005 28.898 28.738 0.258 0.000 0.931 302 Q HN 0.390 nan 8.270 nan 0.000 0.452 303 D N 0.271 120.938 120.400 0.443 0.000 2.349 303 D HA 0.034 4.674 4.640 0.000 0.000 0.224 303 D C 1.282 177.899 176.300 0.529 0.000 1.029 303 D CA 0.833 55.117 54.000 0.474 0.000 0.879 303 D CB 0.300 41.320 40.800 0.365 0.000 0.906 303 D HN 0.374 nan 8.370 nan 0.000 0.528 304 A N -0.025 123.066 122.820 0.452 0.000 1.969 304 A HA 0.233 4.553 4.320 0.000 0.000 0.205 304 A C 1.037 178.732 177.584 0.186 0.000 1.364 304 A CA 0.351 52.580 52.037 0.320 0.000 0.756 304 A CB 0.144 19.307 19.000 0.272 0.000 0.988 304 A HN 0.157 nan 8.150 nan 0.000 0.490 305 T N 1.108 115.799 114.554 0.228 0.000 2.893 305 T HA 0.590 4.940 4.350 0.000 0.000 0.324 305 T C -1.129 173.817 174.700 0.410 0.000 1.082 305 T CA -0.208 61.975 62.100 0.137 0.000 0.983 305 T CB 0.184 69.070 68.868 0.031 0.000 1.005 305 T HN 0.470 nan 8.240 nan 0.000 0.475 306 Y N 1.274 121.801 120.300 0.378 0.000 2.656 306 Y HA 0.825 5.375 4.550 -0.000 0.000 0.334 306 Y C -1.561 174.493 175.900 0.256 0.000 1.179 306 Y CA -2.722 55.589 58.100 0.351 0.000 1.050 306 Y CB 1.104 39.650 38.460 0.143 0.000 1.308 306 Y HN 0.567 nan 8.280 nan 0.000 0.456 307 F N -0.377 119.528 119.950 -0.074 0.000 2.668 307 F HA 1.034 5.561 4.527 -0.000 0.000 0.309 307 F C -0.583 174.933 175.800 -0.475 0.000 1.117 307 F CA -0.909 56.912 58.000 -0.297 0.000 0.951 307 F CB 1.916 40.633 39.000 -0.472 0.000 1.323 307 F HN 0.981 nan 8.300 nan 0.000 0.451 308 G N 0.292 108.472 108.800 -1.034 0.000 2.645 308 G HA2 0.864 4.824 3.960 0.000 0.000 0.292 308 G HA3 0.864 4.824 3.960 0.000 0.000 0.292 308 G C -2.349 172.167 174.900 -0.640 0.000 1.415 308 G CA -0.576 43.970 45.100 -0.924 0.000 0.785 308 G HN 1.536 nan 8.290 nan 0.000 0.483 309 A N -0.864 121.922 122.820 -0.056 0.000 2.594 309 A HA 0.912 5.232 4.320 0.000 0.000 0.295 309 A C -1.417 176.497 177.584 0.550 0.000 1.071 309 A CA -0.625 51.524 52.037 0.187 0.000 0.685 309 A CB 1.254 20.294 19.000 0.066 0.000 1.285 309 A HN 2.104 nan 8.150 nan 0.000 0.405 310 F N -0.464 119.781 119.950 0.492 0.000 2.608 310 F HA 0.711 5.238 4.527 0.000 0.000 0.309 310 F C -0.604 175.311 175.800 0.193 0.000 1.103 310 F CA -0.908 57.335 58.000 0.406 0.000 0.954 310 F CB 1.564 40.767 39.000 0.339 0.000 1.267 310 F HN 0.587 nan 8.300 nan 0.000 0.444 311 K N 2.120 122.533 120.400 0.020 0.000 2.298 311 K HA 0.489 4.809 4.320 0.000 0.000 0.280 311 K C -0.262 176.340 176.600 0.003 0.000 1.032 311 K CA -0.315 55.696 56.287 -0.460 0.000 0.958 311 K CB 1.522 33.647 32.500 -0.625 0.000 0.978 311 K HN 0.755 nan 8.250 nan 0.000 0.472 312 V N 3.351 123.266 119.914 0.002 0.000 2.908 312 V HA -0.027 4.093 4.120 0.000 0.000 0.240 312 V C 0.127 176.314 176.094 0.156 0.000 1.117 312 V CA 0.720 63.135 62.300 0.192 0.000 1.133 312 V CB 0.140 32.183 31.823 0.367 0.000 0.857 312 V HN 0.922 nan 8.190 nan 0.000 0.478 313 Q N -1.192 118.700 119.800 0.154 0.000 2.575 313 Q HA 0.414 4.754 4.340 0.000 0.000 0.290 313 Q C -2.011 174.119 176.000 0.217 0.000 0.963 313 Q CA -0.955 54.951 55.803 0.172 0.000 0.783 313 Q CB 1.585 30.430 28.738 0.179 0.000 1.467 313 Q HN 0.103 nan 8.270 nan 0.000 0.402 314 D N 0.536 121.043 120.400 0.179 0.000 2.377 314 D HA 0.199 4.840 4.640 0.000 0.000 0.245 314 D C 1.163 177.626 176.300 0.272 0.000 1.196 314 D CA -0.467 53.628 54.000 0.158 0.000 0.962 314 D CB 0.824 41.685 40.800 0.102 0.000 1.127 314 D HN 0.464 nan 8.370 nan 0.000 0.471 315 I N -0.014 120.650 120.570 0.156 0.000 2.110 315 I HA -0.153 4.017 4.170 0.000 0.000 0.236 315 I C 0.292 176.548 176.117 0.231 0.000 1.068 315 I CA 1.193 62.591 61.300 0.163 0.000 1.333 315 I CB -1.041 36.953 38.000 -0.010 0.000 1.054 315 I HN 0.441 nan 8.210 nan 0.000 0.402 316 D N 0.000 120.480 120.400 0.134 0.000 6.856 316 D HA 0.000 4.640 4.640 0.000 0.000 0.175 316 D CA 0.000 54.064 54.000 0.107 0.000 0.868 316 D CB 0.000 40.865 40.800 0.108 0.000 0.688 316 D HN 0.000 nan 8.370 nan 0.000 0.683