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 1ov3_1_B DATA FIRST_RESID 152 DATA SEQUENCE SPEFIILQTY RAIADYEKTS GSEMALSTGD VVEVVEKSES GWWFCQMKAK DATA SEQUENCE RGWIPASFLE PLDSPDXXXX XEPNYAGEPY VAIKAYTAVE GDEVSLLEGE DATA SEQUENCE AVEVIHKLLD GWWVIRKDDV TGYFPSMYLQ KS 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 152 S HA 0.000 nan 4.470 nan 0.000 0.327 152 S C 0.000 174.560 174.600 -0.066 0.000 1.055 152 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 152 S CB 0.000 63.173 63.200 -0.046 0.000 0.593 153 P HA 0.436 nan 4.420 nan 0.000 0.274 153 P C 0.459 177.690 177.300 -0.115 0.000 1.237 153 P CA -0.380 62.683 63.100 -0.061 0.000 0.793 153 P CB 0.374 32.057 31.700 -0.028 0.000 0.977 154 E N 0.264 120.379 120.200 -0.141 0.000 2.058 154 E HA -0.096 4.254 4.350 0.000 0.000 0.194 154 E C 0.159 176.360 176.600 -0.666 0.000 0.997 154 E CA 1.463 57.638 56.400 -0.375 0.000 0.801 154 E CB -0.232 29.322 29.700 -0.243 0.000 0.746 154 E HN 0.479 nan 8.360 nan 0.000 0.450 155 F N -1.097 118.846 119.950 -0.011 0.000 2.613 155 F HA 0.540 5.067 4.527 0.000 0.000 0.314 155 F C -0.132 175.661 175.800 -0.011 0.000 1.075 155 F CA -0.856 57.139 58.000 -0.009 0.000 0.945 155 F CB 1.838 40.833 39.000 -0.009 0.000 1.310 155 F HN -0.274 nan 8.300 nan 0.000 0.467 156 I N 3.250 123.932 120.570 0.187 0.000 2.680 156 I HA 0.294 4.464 4.170 0.000 0.000 0.291 156 I C -1.423 174.742 176.117 0.081 0.000 1.244 156 I CA -0.530 60.828 61.300 0.097 0.000 1.042 156 I CB 2.365 40.397 38.000 0.054 0.000 1.277 156 I HN 0.360 nan 8.210 nan 0.000 0.423 157 I N 6.090 126.690 120.570 0.051 0.000 2.307 157 I HA 0.263 4.433 4.170 0.000 0.000 0.289 157 I C -0.544 175.590 176.117 0.028 0.000 1.021 157 I CA -0.584 60.736 61.300 0.034 0.000 1.224 157 I CB 1.454 39.464 38.000 0.016 0.000 1.376 157 I HN 0.295 nan 8.210 nan 0.000 0.470 158 L N 7.862 129.106 121.223 0.034 0.000 2.265 158 L HA 0.283 4.623 4.340 0.000 0.000 0.288 158 L C 0.110 177.007 176.870 0.045 0.000 1.058 158 L CA 0.082 54.947 54.840 0.042 0.000 0.809 158 L CB 0.924 43.011 42.059 0.046 0.000 1.179 158 L HN 0.523 nan 8.230 nan 0.000 0.429 159 Q N 2.205 122.047 119.800 0.070 0.000 2.235 159 Q HA 0.563 4.904 4.340 0.000 0.000 0.256 159 Q C -0.761 175.337 176.000 0.162 0.000 0.951 159 Q CA -0.643 55.217 55.803 0.095 0.000 0.890 159 Q CB 1.760 30.602 28.738 0.173 0.000 1.279 159 Q HN 0.548 nan 8.270 nan 0.000 0.444 160 T N 1.907 116.497 114.554 0.060 0.000 2.797 160 T HA 0.566 4.916 4.350 0.000 0.000 0.279 160 T C -1.224 173.483 174.700 0.012 0.000 0.991 160 T CA -0.423 61.733 62.100 0.094 0.000 0.979 160 T CB 0.436 69.320 68.868 0.027 0.000 0.943 160 T HN 0.317 nan 8.240 nan 0.000 0.444 161 Y N 0.600 120.949 120.300 0.082 0.000 2.634 161 Y HA 0.664 5.214 4.550 0.000 0.000 0.340 161 Y C 0.250 176.187 175.900 0.062 0.000 1.058 161 Y CA -1.383 56.774 58.100 0.095 0.000 1.081 161 Y CB 1.815 40.377 38.460 0.170 0.000 1.295 161 Y HN 0.402 nan 8.280 nan 0.000 0.487 162 R N 1.046 121.678 120.500 0.220 0.000 2.534 162 R HA 0.818 5.159 4.340 0.000 0.000 0.301 162 R C -1.138 175.220 176.300 0.097 0.000 0.961 162 R CA -0.820 55.352 56.100 0.119 0.000 0.871 162 R CB 1.343 31.686 30.300 0.071 0.000 1.170 162 R HN 0.843 nan 8.270 nan 0.000 0.446 163 A N 4.532 127.391 122.820 0.064 0.000 2.425 163 A HA 0.231 4.551 4.320 0.000 0.000 0.249 163 A C 1.017 178.615 177.584 0.024 0.000 1.084 163 A CA -0.355 51.702 52.037 0.034 0.000 0.781 163 A CB -0.045 18.975 19.000 0.033 0.000 1.019 163 A HN 0.900 nan 8.150 nan 0.000 0.490 164 I N -1.288 119.285 120.570 0.006 0.000 4.082 164 I HA 0.622 4.792 4.170 0.000 0.000 0.337 164 I C 0.475 176.592 176.117 0.000 0.000 1.352 164 I CA 0.354 61.655 61.300 0.002 0.000 1.097 164 I CB 0.178 38.173 38.000 -0.007 0.000 1.048 164 I HN 0.555 nan 8.210 nan 0.000 0.393 165 A N 0.520 123.343 122.820 0.005 0.000 2.609 165 A HA 0.575 4.895 4.320 0.000 0.000 0.291 165 A C -1.607 176.002 177.584 0.042 0.000 1.096 165 A CA -0.647 51.399 52.037 0.016 0.000 0.684 165 A CB 1.034 20.039 19.000 0.008 0.000 1.282 165 A HN 0.114 nan 8.150 nan 0.000 0.412 166 D N 0.431 120.860 120.400 0.048 0.000 2.345 166 D HA 0.430 5.071 4.640 0.000 0.000 0.247 166 D C -1.166 175.209 176.300 0.126 0.000 1.108 166 D CA 1.100 55.139 54.000 0.064 0.000 0.894 166 D CB 0.918 41.736 40.800 0.030 0.000 1.203 166 D HN 0.428 nan 8.370 nan 0.000 0.430 167 Y N 0.763 121.061 120.300 -0.004 0.000 2.373 167 Y HA 0.229 4.779 4.550 0.000 0.000 0.336 167 Y C -0.671 175.239 175.900 0.017 0.000 0.979 167 Y CA -0.765 57.338 58.100 0.005 0.000 1.080 167 Y CB 1.304 39.768 38.460 0.007 0.000 1.190 167 Y HN 0.220 nan 8.280 nan 0.000 0.446 168 E N 5.337 125.121 120.200 -0.693 0.000 2.197 168 E HA 0.266 4.616 4.350 0.000 0.000 0.281 168 E C -0.899 175.218 176.600 -0.805 0.000 0.995 168 E CA -0.994 55.086 56.400 -0.533 0.000 0.808 168 E CB 1.351 30.875 29.700 -0.293 0.000 1.093 168 E HN 0.542 nan 8.360 nan 0.000 0.394 169 K N 0.949 121.126 120.400 -0.372 0.000 2.436 169 K HA 0.006 4.326 4.320 0.000 0.000 0.275 169 K C 1.071 177.594 176.600 -0.129 0.000 0.999 169 K CA 0.381 56.569 56.287 -0.164 0.000 0.980 169 K CB 0.461 32.944 32.500 -0.029 0.000 0.919 169 K HN 0.586 nan 8.250 nan 0.000 0.484 170 T N -2.664 111.877 114.554 -0.022 0.000 3.010 170 T HA 0.071 4.421 4.350 0.000 0.000 0.257 170 T C 0.409 175.114 174.700 0.008 0.000 1.020 170 T CA -0.168 61.933 62.100 0.002 0.000 0.938 170 T CB 0.186 69.090 68.868 0.060 0.000 1.049 170 T HN 0.506 nan 8.240 nan 0.000 0.522 171 S N -1.071 114.631 115.700 0.003 0.000 2.607 171 S HA 0.672 5.142 4.470 0.000 0.000 0.273 171 S C 1.248 175.836 174.600 -0.019 0.000 1.148 171 S CA -0.316 57.872 58.200 -0.019 0.000 0.833 171 S CB 1.074 64.247 63.200 -0.046 0.000 1.130 171 S HN 0.146 nan 8.310 nan 0.000 0.470 172 G N 0.988 109.777 108.800 -0.019 0.000 2.432 172 G HA2 -0.121 3.839 3.960 0.000 0.000 0.219 172 G HA3 -0.121 3.839 3.960 0.000 0.000 0.219 172 G C 1.347 176.246 174.900 -0.002 0.000 1.135 172 G CA 1.079 46.174 45.100 -0.009 0.000 0.767 172 G HN 1.312 nan 8.290 nan 0.000 0.550 173 S N -0.344 115.345 115.700 -0.018 0.000 2.603 173 S HA 0.204 4.674 4.470 0.000 0.000 0.220 173 S C 0.690 175.290 174.600 0.000 0.000 0.967 173 S CA -0.063 58.141 58.200 0.007 0.000 0.920 173 S CB 0.125 63.318 63.200 -0.013 0.000 0.773 173 S HN 0.537 nan 8.310 nan 0.000 0.529 174 E N 0.556 120.744 120.200 -0.019 0.000 2.359 174 E HA 0.543 4.893 4.350 0.000 0.000 0.255 174 E C -0.581 176.050 176.600 0.051 0.000 1.191 174 E CA -0.550 55.866 56.400 0.026 0.000 0.952 174 E CB 0.662 30.438 29.700 0.127 0.000 1.152 174 E HN 0.366 nan 8.360 nan 0.000 0.496 175 M N 0.642 120.309 119.600 0.111 0.000 2.457 175 M HA 0.531 5.011 4.480 0.000 0.000 0.300 175 M C -1.591 174.820 176.300 0.186 0.000 1.141 175 M CA -0.528 54.819 55.300 0.077 0.000 0.901 175 M CB 1.790 34.381 32.600 -0.014 0.000 1.687 175 M HN 0.588 nan 8.290 nan 0.000 0.449 176 A N 4.628 127.515 122.820 0.111 0.000 2.322 176 A HA 0.768 5.089 4.320 0.000 0.000 0.269 176 A C -1.224 176.433 177.584 0.121 0.000 1.094 176 A CA -0.475 51.629 52.037 0.112 0.000 0.807 176 A CB 0.440 19.455 19.000 0.025 0.000 1.047 176 A HN 0.888 nan 8.150 nan 0.000 0.487 177 L N 0.852 122.162 121.223 0.146 0.000 2.388 177 L HA 0.541 4.881 4.340 0.000 0.000 0.264 177 L C -0.144 176.771 176.870 0.075 0.000 0.998 177 L CA -0.421 54.484 54.840 0.108 0.000 0.817 177 L CB 2.532 44.667 42.059 0.127 0.000 1.338 177 L HN 0.665 nan 8.230 nan 0.000 0.414 178 S N -0.199 115.532 115.700 0.051 0.000 2.513 178 S HA 0.396 4.867 4.470 0.000 0.000 0.299 178 S C -0.477 174.144 174.600 0.035 0.000 1.087 178 S CA -0.586 57.636 58.200 0.037 0.000 1.012 178 S CB 1.966 65.181 63.200 0.026 0.000 1.044 178 S HN 0.574 nan 8.310 nan 0.000 0.485 179 T N 2.449 117.021 114.554 0.029 0.000 2.849 179 T HA 0.335 4.686 4.350 0.000 0.000 0.289 179 T C 1.426 176.140 174.700 0.023 0.000 1.010 179 T CA 1.474 63.589 62.100 0.024 0.000 1.161 179 T CB -0.075 68.804 68.868 0.018 0.000 0.989 179 T HN 1.166 nan 8.240 nan 0.000 0.523 180 G N 3.210 112.025 108.800 0.026 0.000 2.213 180 G HA2 -0.206 3.754 3.960 0.000 0.000 0.236 180 G HA3 -0.206 3.754 3.960 0.000 0.000 0.236 180 G C -0.103 174.815 174.900 0.030 0.000 0.991 180 G CA -0.235 44.880 45.100 0.025 0.000 0.629 180 G HN 0.697 nan 8.290 nan 0.000 0.517 181 D N 0.512 120.932 120.400 0.034 0.000 2.455 181 D HA 0.410 5.051 4.640 0.000 0.000 0.241 181 D C 0.547 176.876 176.300 0.048 0.000 1.138 181 D CA 0.320 54.342 54.000 0.037 0.000 0.877 181 D CB 1.615 42.438 40.800 0.038 0.000 1.187 181 D HN 0.190 nan 8.370 nan 0.000 0.451 182 V N 3.093 123.035 119.914 0.046 0.000 2.398 182 V HA 0.395 4.516 4.120 0.000 0.000 0.286 182 V C 0.297 176.430 176.094 0.066 0.000 1.026 182 V CA -0.662 61.673 62.300 0.059 0.000 0.868 182 V CB 1.501 33.351 31.823 0.044 0.000 0.982 182 V HN 0.393 nan 8.190 nan 0.000 0.443 183 V N 2.010 121.984 119.914 0.100 0.000 2.914 183 V HA 0.720 4.840 4.120 0.000 0.000 0.314 183 V C -0.632 175.542 176.094 0.132 0.000 1.084 183 V CA -0.829 61.529 62.300 0.097 0.000 0.963 183 V CB 2.209 34.086 31.823 0.090 0.000 1.025 183 V HN 0.828 nan 8.190 nan 0.000 0.432 184 E N 1.857 122.117 120.200 0.100 0.000 2.133 184 E HA 0.564 4.914 4.350 0.000 0.000 0.274 184 E C -1.095 175.573 176.600 0.114 0.000 0.930 184 E CA -0.710 55.757 56.400 0.111 0.000 0.770 184 E CB 2.160 31.905 29.700 0.075 0.000 1.104 184 E HN 0.680 nan 8.360 nan 0.000 0.403 185 V N 4.797 124.794 119.914 0.139 0.000 2.408 185 V HA 0.006 4.126 4.120 0.000 0.000 0.267 185 V C 0.976 177.103 176.094 0.055 0.000 1.047 185 V CA -0.034 62.315 62.300 0.081 0.000 0.937 185 V CB 1.098 32.907 31.823 -0.023 0.000 0.999 185 V HN 0.639 nan 8.190 nan 0.000 0.472 186 V N 3.490 123.474 119.914 0.117 0.000 2.500 186 V HA 0.134 4.255 4.120 0.000 0.000 0.243 186 V C 0.752 176.884 176.094 0.063 0.000 1.039 186 V CA 0.989 63.371 62.300 0.137 0.000 1.053 186 V CB 0.008 32.012 31.823 0.303 0.000 0.695 186 V HN 0.944 nan 8.190 nan 0.000 0.463 187 E N -0.007 120.236 120.200 0.073 0.000 2.321 187 E HA 0.387 4.737 4.350 0.000 0.000 0.278 187 E C -1.330 175.221 176.600 -0.081 0.000 0.902 187 E CA -0.665 55.730 56.400 -0.008 0.000 0.758 187 E CB 1.717 31.431 29.700 0.024 0.000 1.213 187 E HN 0.220 nan 8.360 nan 0.000 0.426 188 K N 2.055 122.324 120.400 -0.218 0.000 2.307 188 K HA 0.346 4.666 4.320 0.000 0.000 0.263 188 K C -0.896 175.701 176.600 -0.005 0.000 0.973 188 K CA -0.638 55.439 56.287 -0.350 0.000 0.846 188 K CB 1.947 34.018 32.500 -0.716 0.000 1.100 188 K HN 0.306 nan 8.250 nan 0.000 0.438 189 S N 1.657 117.483 115.700 0.210 0.000 2.489 189 S HA 0.059 4.529 4.470 0.000 0.000 0.291 189 S C 1.021 175.752 174.600 0.217 0.000 1.151 189 S CA -0.703 57.616 58.200 0.199 0.000 1.082 189 S CB 0.954 64.299 63.200 0.241 0.000 1.019 189 S HN 0.724 nan 8.310 nan 0.000 0.492 190 E N 2.816 123.101 120.200 0.142 0.000 2.401 190 E HA -0.102 4.248 4.350 0.000 0.000 0.199 190 E C 1.444 178.108 176.600 0.106 0.000 1.023 190 E CA 1.286 57.757 56.400 0.118 0.000 0.859 190 E CB -0.239 29.508 29.700 0.078 0.000 0.780 190 E HN 0.627 nan 8.360 nan 0.000 0.523 191 S N -0.070 115.716 115.700 0.144 0.000 2.469 191 S HA 0.041 4.512 4.470 0.000 0.000 0.238 191 S C 1.810 176.433 174.600 0.038 0.000 0.998 191 S CA 0.637 58.925 58.200 0.147 0.000 0.957 191 S CB -0.295 63.080 63.200 0.292 0.000 0.764 191 S HN 0.695 nan 8.310 nan 0.000 0.514 192 G N -0.724 108.090 108.800 0.023 0.000 2.179 192 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 192 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 192 G C -0.277 174.425 174.900 -0.329 0.000 0.990 192 G CA -0.239 44.740 45.100 -0.202 0.000 0.646 192 G HN 0.506 nan 8.290 nan 0.000 0.517 193 W N 0.179 121.495 121.300 0.026 0.000 2.390 193 W HA 0.735 5.396 4.660 0.000 0.000 0.312 193 W C -0.349 176.345 176.519 0.290 0.000 1.123 193 W CA -1.010 56.362 57.345 0.045 0.000 1.202 193 W CB 0.758 30.257 29.460 0.065 0.000 1.251 193 W HN 0.052 nan 8.180 nan 0.000 0.511 194 W N 3.844 125.251 121.300 0.179 0.000 2.587 194 W HA 0.335 4.996 4.660 0.000 0.000 0.324 194 W C -0.974 175.630 176.519 0.143 0.000 1.040 194 W CA -2.361 55.047 57.345 0.104 0.000 1.222 194 W CB 0.412 29.846 29.460 -0.044 0.000 1.381 194 W HN 0.084 nan 8.180 nan 0.000 0.483 195 F N 4.178 124.263 119.950 0.225 0.000 2.421 195 F HA 0.471 4.998 4.527 0.000 0.000 0.358 195 F C -0.062 175.801 175.800 0.105 0.000 1.115 195 F CA -0.122 57.956 58.000 0.130 0.000 1.160 195 F CB 0.274 39.313 39.000 0.066 0.000 1.123 195 F HN 0.142 nan 8.300 nan 0.000 0.508 196 C N 4.620 123.732 119.300 -0.314 0.000 2.913 196 C HA 0.627 5.087 4.460 0.000 0.000 0.322 196 C C -0.642 174.184 174.990 -0.274 0.000 1.292 196 C CA -0.828 58.102 59.018 -0.147 0.000 1.649 196 C CB 1.923 29.657 27.740 -0.010 0.000 2.139 196 C HN 0.778 nan 8.230 nan 0.000 0.475 197 Q N 0.628 120.377 119.800 -0.084 0.000 2.394 197 Q HA 0.710 5.050 4.340 0.000 0.000 0.273 197 Q C -1.099 174.893 176.000 -0.013 0.000 1.089 197 Q CA -0.743 55.022 55.803 -0.062 0.000 0.812 197 Q CB 1.656 30.395 28.738 0.003 0.000 1.353 197 Q HN 0.604 nan 8.270 nan 0.000 0.438 198 M N 2.370 121.963 119.600 -0.012 0.000 2.239 198 M HA 0.142 4.622 4.480 0.000 0.000 0.348 198 M C -0.226 176.084 176.300 0.016 0.000 1.239 198 M CA 0.382 55.687 55.300 0.008 0.000 1.114 198 M CB 0.575 33.178 32.600 0.005 0.000 1.641 198 M HN 0.702 nan 8.290 nan 0.000 0.453 199 K N 3.458 123.873 120.400 0.025 0.000 2.448 199 K HA 0.385 4.705 4.320 0.000 0.000 0.278 199 K C -0.569 176.039 176.600 0.013 0.000 1.009 199 K CA -0.055 56.246 56.287 0.024 0.000 0.995 199 K CB 0.386 32.903 32.500 0.028 0.000 0.917 199 K HN 0.820 nan 8.250 nan 0.000 0.481 200 A N 4.737 127.562 122.820 0.008 0.000 2.584 200 A HA 0.005 4.325 4.320 0.000 0.000 0.239 200 A C -0.573 177.007 177.584 -0.006 0.000 1.043 200 A CA 0.476 52.512 52.037 -0.003 0.000 0.756 200 A CB 0.096 19.091 19.000 -0.009 0.000 0.963 200 A HN 0.620 nan 8.150 nan 0.000 0.511 201 K N 3.297 123.691 120.400 -0.011 0.000 2.394 201 K HA 0.462 4.783 4.320 0.000 0.000 0.260 201 K C -0.283 176.300 176.600 -0.028 0.000 0.967 201 K CA -0.327 55.952 56.287 -0.013 0.000 0.855 201 K CB 1.887 34.383 32.500 -0.006 0.000 1.101 201 K HN 0.937 nan 8.250 nan 0.000 0.433 202 R N 0.103 120.580 120.500 -0.039 0.000 2.799 202 R HA 0.855 5.195 4.340 0.000 0.000 0.270 202 R C -0.377 175.875 176.300 -0.079 0.000 1.010 202 R CA -1.232 54.826 56.100 -0.070 0.000 0.916 202 R CB 1.987 32.229 30.300 -0.096 0.000 1.228 202 R HN 0.624 nan 8.270 nan 0.000 0.469 203 G N -0.162 108.561 108.800 -0.130 0.000 2.320 203 G HA2 0.255 4.215 3.960 0.000 0.000 0.297 203 G HA3 0.255 4.215 3.960 0.000 0.000 0.297 203 G C -2.113 172.692 174.900 -0.159 0.000 1.344 203 G CA -1.184 43.839 45.100 -0.127 0.000 0.851 203 G HN 0.436 nan 8.290 nan 0.000 0.567 204 W N 0.554 121.834 121.300 -0.032 0.000 2.238 204 W HA 0.604 5.265 4.660 0.000 0.000 0.321 204 W C 0.984 177.468 176.519 -0.058 0.000 1.293 204 W CA -0.052 57.268 57.345 -0.041 0.000 1.204 204 W CB 0.841 30.273 29.460 -0.046 0.000 1.167 204 W HN 0.544 nan 8.180 nan 0.000 0.553 205 I N 1.140 121.818 120.570 0.181 0.000 2.969 205 I HA 0.661 4.831 4.170 0.000 0.000 0.307 205 I C -2.420 173.731 176.117 0.057 0.000 1.149 205 I CA -3.129 58.203 61.300 0.054 0.000 1.008 205 I CB 1.454 39.459 38.000 0.009 0.000 1.232 205 I HN 0.100 nan 8.210 nan 0.000 0.435 206 P HA 0.309 nan 4.420 nan 0.000 0.276 206 P C 0.572 177.955 177.300 0.139 0.000 1.253 206 P CA -0.359 62.754 63.100 0.022 0.000 0.766 206 P CB 1.553 33.187 31.700 -0.111 0.000 0.845 207 A N 3.344 126.252 122.820 0.147 0.000 1.948 207 A HA -0.230 4.090 4.320 0.000 0.000 0.220 207 A C 2.172 179.862 177.584 0.177 0.000 1.177 207 A CA 2.268 54.393 52.037 0.147 0.000 0.636 207 A CB -1.428 17.648 19.000 0.127 0.000 0.815 207 A HN 0.620 nan 8.150 nan 0.000 0.449 208 S N -1.299 114.538 115.700 0.228 0.000 2.442 208 S HA -0.089 4.381 4.470 0.000 0.000 0.236 208 S C 1.283 176.001 174.600 0.197 0.000 1.007 208 S CA 1.141 59.460 58.200 0.199 0.000 0.965 208 S CB -0.673 62.646 63.200 0.199 0.000 0.773 208 S HN 0.345 nan 8.310 nan 0.000 0.504 209 F N 1.836 121.800 119.950 0.023 0.000 2.804 209 F HA 0.488 5.015 4.527 0.000 0.000 0.303 209 F C 0.680 176.488 175.800 0.014 0.000 1.154 209 F CA -0.489 57.520 58.000 0.014 0.000 1.401 209 F CB -0.420 38.591 39.000 0.018 0.000 1.106 209 F HN 0.151 nan 8.300 nan 0.000 0.568 210 L N -0.237 121.082 121.223 0.160 0.000 2.323 210 L HA 0.539 4.879 4.340 0.000 0.000 0.265 210 L C -0.342 176.560 176.870 0.052 0.000 1.012 210 L CA -0.884 54.014 54.840 0.096 0.000 0.820 210 L CB 2.413 44.527 42.059 0.092 0.000 1.334 210 L HN 0.000 nan 8.230 nan 0.000 0.427 211 E N 0.662 120.883 120.200 0.035 0.000 2.408 211 E HA 0.600 4.950 4.350 0.000 0.000 0.275 211 E C -2.799 173.812 176.600 0.018 0.000 0.935 211 E CA -1.917 54.495 56.400 0.020 0.000 0.775 211 E CB 1.702 31.405 29.700 0.005 0.000 1.277 211 E HN 0.237 nan 8.360 nan 0.000 0.455 212 P HA 0.087 nan 4.420 nan 0.000 0.269 212 P C 0.564 177.869 177.300 0.009 0.000 1.215 212 P CA -0.265 62.842 63.100 0.012 0.000 0.780 212 P CB 0.570 32.275 31.700 0.008 0.000 0.898 213 L N -0.414 120.814 121.223 0.008 0.000 2.191 213 L HA -0.084 4.256 4.340 0.000 0.000 0.212 213 L C 0.757 177.629 176.870 0.004 0.000 1.103 213 L CA 1.298 56.142 54.840 0.006 0.000 0.769 213 L CB -0.374 41.689 42.059 0.006 0.000 0.908 213 L HN 0.406 nan 8.230 nan 0.000 0.438 214 D N -0.177 120.225 120.400 0.003 0.000 2.440 214 D HA 0.423 5.064 4.640 0.000 0.000 0.239 214 D C -0.518 175.782 176.300 0.000 0.000 1.084 214 D CA 0.257 54.258 54.000 0.001 0.000 0.843 214 D CB 1.176 41.977 40.800 0.001 0.000 1.097 214 D HN 0.010 nan 8.370 nan 0.000 0.531 215 S N 3.448 119.147 115.700 -0.002 0.000 3.260 215 S HA -0.087 4.383 4.470 0.000 0.000 0.791 215 S C -2.320 172.277 174.600 -0.005 0.000 0.945 215 S CA -0.451 57.747 58.200 -0.003 0.000 1.263 215 S CB -0.628 62.571 63.200 -0.003 0.000 0.870 215 S HN 0.326 nan 8.310 nan 0.000 0.273 216 P HA 0.212 nan 4.420 nan 0.000 0.224 216 P C 0.018 177.312 177.300 -0.009 0.000 1.157 216 P CA 0.641 63.735 63.100 -0.010 0.000 0.799 216 P CB -0.000 31.693 31.700 -0.012 0.000 0.809 224 P HA 0.139 nan 4.420 nan 0.000 0.266 224 P C -0.481 176.554 177.300 -0.442 0.000 1.195 224 P CA 0.005 62.959 63.100 -0.244 0.000 0.768 224 P CB 0.405 31.858 31.700 -0.410 0.000 0.838 225 N N 1.353 119.796 118.700 -0.429 0.000 2.531 225 N HA 0.164 4.904 4.740 0.000 0.000 0.268 225 N C -0.390 174.916 175.510 -0.341 0.000 1.023 225 N CA -0.419 52.403 53.050 -0.380 0.000 0.896 225 N CB 0.373 38.721 38.487 -0.231 0.000 1.233 225 N HN 0.309 nan 8.380 nan 0.000 0.512 226 Y N 1.137 121.417 120.300 -0.033 0.000 2.523 226 Y HA 0.332 4.882 4.550 0.000 0.000 0.279 226 Y C 1.068 176.948 175.900 -0.033 0.000 1.139 226 Y CA -0.154 57.927 58.100 -0.033 0.000 1.296 226 Y CB 0.630 39.080 38.460 -0.017 0.000 1.045 226 Y HN 0.521 nan 8.280 nan 0.000 0.538 227 A N 1.149 124.008 122.820 0.066 0.000 2.508 227 A HA 0.604 4.924 4.320 0.000 0.000 0.336 227 A C 0.470 178.051 177.584 -0.004 0.000 1.360 227 A CA -0.383 51.676 52.037 0.037 0.000 0.841 227 A CB -0.538 18.487 19.000 0.042 0.000 1.136 227 A HN 0.269 nan 8.150 nan 0.000 0.489 228 G N 0.935 109.729 108.800 -0.011 0.000 2.539 228 G HA2 0.481 4.441 3.960 0.000 0.000 0.258 228 G HA3 0.481 4.441 3.960 0.000 0.000 0.258 228 G C -0.372 174.543 174.900 0.025 0.000 1.202 228 G CA -0.299 44.789 45.100 -0.020 0.000 0.851 228 G HN 0.629 nan 8.290 nan 0.000 0.556 229 E N 1.489 121.724 120.200 0.060 0.000 2.283 229 E HA 0.295 4.645 4.350 0.000 0.000 0.278 229 E C -2.080 174.654 176.600 0.224 0.000 1.027 229 E CA -1.703 54.776 56.400 0.132 0.000 0.843 229 E CB 1.360 31.175 29.700 0.191 0.000 1.062 229 E HN 0.241 nan 8.360 nan 0.000 0.401 230 P HA 0.053 nan 4.420 nan 0.000 0.270 230 P C -1.201 176.117 177.300 0.031 0.000 1.242 230 P CA 0.205 63.352 63.100 0.078 0.000 0.768 230 P CB 0.197 31.893 31.700 -0.008 0.000 0.820 231 Y N 1.592 121.925 120.300 0.055 0.000 2.605 231 Y HA 0.512 5.062 4.550 0.000 0.000 0.343 231 Y C 0.343 176.265 175.900 0.038 0.000 1.036 231 Y CA -0.852 57.294 58.100 0.077 0.000 1.065 231 Y CB 2.333 40.884 38.460 0.153 0.000 1.288 231 Y HN 0.242 nan 8.280 nan 0.000 0.481 232 V N -0.686 119.346 119.914 0.196 0.000 2.841 232 V HA 0.951 5.071 4.120 0.000 0.000 0.310 232 V C -0.426 175.733 176.094 0.109 0.000 1.090 232 V CA -1.387 60.972 62.300 0.098 0.000 0.930 232 V CB 1.150 33.002 31.823 0.048 0.000 1.014 232 V HN 0.970 nan 8.190 nan 0.000 0.425 233 A N 4.159 127.011 122.820 0.054 0.000 2.440 233 A HA 0.609 4.929 4.320 0.000 0.000 0.251 233 A C 0.872 178.511 177.584 0.091 0.000 1.089 233 A CA 0.161 52.256 52.037 0.096 0.000 0.779 233 A CB 0.075 19.100 19.000 0.043 0.000 1.022 233 A HN 1.759 nan 8.150 nan 0.000 0.492 234 I N -1.223 119.415 120.570 0.114 0.000 3.941 234 I HA 0.377 4.547 4.170 0.000 0.000 0.321 234 I C 0.483 176.605 176.117 0.008 0.000 1.284 234 I CA 0.316 61.652 61.300 0.060 0.000 1.226 234 I CB 0.055 38.097 38.000 0.070 0.000 1.045 234 I HN 0.486 nan 8.210 nan 0.000 0.420 235 K N 2.029 122.417 120.400 -0.020 0.000 2.523 235 K HA 0.665 4.985 4.320 0.000 0.000 0.257 235 K C -0.972 175.556 176.600 -0.121 0.000 0.932 235 K CA -0.586 55.597 56.287 -0.174 0.000 0.812 235 K CB 2.619 34.826 32.500 -0.489 0.000 1.326 235 K HN 0.118 nan 8.250 nan 0.000 0.433 236 A N 2.481 125.249 122.820 -0.085 0.000 2.445 236 A HA 0.279 4.600 4.320 0.000 0.000 0.242 236 A C -1.332 176.283 177.584 0.051 0.000 1.075 236 A CA 0.199 52.251 52.037 0.025 0.000 0.777 236 A CB -0.026 18.975 19.000 0.000 0.000 1.013 236 A HN 0.645 nan 8.150 nan 0.000 0.493 237 Y N 0.682 121.038 120.300 0.094 0.000 2.401 237 Y HA 0.466 5.016 4.550 0.000 0.000 0.330 237 Y C -0.326 175.690 175.900 0.193 0.000 1.071 237 Y CA -0.307 57.855 58.100 0.102 0.000 1.049 237 Y CB 1.708 40.203 38.460 0.059 0.000 1.239 237 Y HN 0.620 nan 8.280 nan 0.000 0.437 238 T N 5.771 119.930 114.554 -0.660 0.000 2.767 238 T HA 0.643 4.993 4.350 0.000 0.000 0.288 238 T C -0.063 174.200 174.700 -0.729 0.000 0.963 238 T CA -0.148 61.672 62.100 -0.467 0.000 1.019 238 T CB 0.744 69.459 68.868 -0.256 0.000 0.923 238 T HN 0.850 nan 8.240 nan 0.000 0.468 239 A N 3.412 126.100 122.820 -0.219 0.000 2.546 239 A HA 0.277 4.597 4.320 0.000 0.000 0.243 239 A C 1.266 178.843 177.584 -0.012 0.000 1.063 239 A CA -0.277 51.776 52.037 0.026 0.000 0.757 239 A CB 0.020 19.113 19.000 0.154 0.000 0.991 239 A HN 0.765 nan 8.150 nan 0.000 0.503 240 V N 2.619 122.589 119.914 0.093 0.000 2.490 240 V HA 0.013 4.133 4.120 0.000 0.000 0.238 240 V C 1.173 177.293 176.094 0.044 0.000 1.056 240 V CA 1.125 63.460 62.300 0.058 0.000 1.075 240 V CB -0.738 31.145 31.823 0.101 0.000 0.746 240 V HN 0.874 nan 8.190 nan 0.000 0.479 241 E N 0.390 120.615 120.200 0.042 0.000 2.349 241 E HA 0.251 4.601 4.350 0.000 0.000 0.262 241 E C 1.183 177.818 176.600 0.057 0.000 1.088 241 E CA 0.380 56.789 56.400 0.014 0.000 0.899 241 E CB 0.994 30.662 29.700 -0.052 0.000 1.044 241 E HN 0.313 nan 8.360 nan 0.000 0.420 242 G N 1.531 110.359 108.800 0.047 0.000 2.509 242 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 242 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 242 G C 0.720 175.678 174.900 0.096 0.000 1.124 242 G CA 0.738 45.876 45.100 0.063 0.000 0.776 242 G HN 0.567 nan 8.290 nan 0.000 0.547 243 D N -0.239 120.235 120.400 0.124 0.000 2.368 243 D HA 0.116 4.757 4.640 0.000 0.000 0.218 243 D C 0.496 176.971 176.300 0.293 0.000 1.112 243 D CA -0.206 53.913 54.000 0.198 0.000 0.834 243 D CB 0.016 40.967 40.800 0.250 0.000 0.953 243 D HN 0.319 nan 8.370 nan 0.000 0.505 244 E N -0.325 120.032 120.200 0.261 0.000 2.250 244 E HA 0.522 4.872 4.350 0.000 0.000 0.265 244 E C -0.686 176.118 176.600 0.339 0.000 1.033 244 E CA -1.092 55.532 56.400 0.374 0.000 0.888 244 E CB 2.481 32.427 29.700 0.410 0.000 1.151 244 E HN -0.135 nan 8.360 nan 0.000 0.412 245 V N 1.516 121.702 119.914 0.454 0.000 2.459 245 V HA 0.232 4.352 4.120 0.000 0.000 0.295 245 V C -0.363 176.002 176.094 0.451 0.000 1.029 245 V CA -0.756 61.757 62.300 0.356 0.000 0.874 245 V CB 1.795 33.782 31.823 0.273 0.000 0.985 245 V HN 0.584 nan 8.190 nan 0.000 0.438 246 S N 5.779 121.635 115.700 0.260 0.000 2.513 246 S HA 0.737 5.207 4.470 0.000 0.000 0.276 246 S C -0.434 174.270 174.600 0.174 0.000 1.254 246 S CA -0.408 57.929 58.200 0.227 0.000 1.053 246 S CB 0.471 63.728 63.200 0.094 0.000 0.958 246 S HN 0.493 nan 8.310 nan 0.000 0.491 247 L N 2.991 124.354 121.223 0.233 0.000 2.393 247 L HA 0.593 4.933 4.340 0.000 0.000 0.260 247 L C -0.943 175.994 176.870 0.112 0.000 1.002 247 L CA -0.803 54.083 54.840 0.078 0.000 0.818 247 L CB 1.594 43.547 42.059 -0.178 0.000 1.369 247 L HN 0.409 nan 8.230 nan 0.000 0.412 248 L N 1.178 122.428 121.223 0.044 0.000 2.334 248 L HA 0.401 4.741 4.340 0.000 0.000 0.270 248 L C 0.167 177.054 176.870 0.028 0.000 1.018 248 L CA -0.909 53.953 54.840 0.037 0.000 0.811 248 L CB 1.588 43.657 42.059 0.016 0.000 1.271 248 L HN 0.618 nan 8.230 nan 0.000 0.443 249 E N 1.222 121.435 120.200 0.021 0.000 2.502 249 E HA 0.023 4.374 4.350 0.000 0.000 0.261 249 E C 0.762 177.368 176.600 0.010 0.000 0.974 249 E CA 0.689 57.097 56.400 0.015 0.000 0.936 249 E CB 0.472 30.172 29.700 -0.001 0.000 0.926 249 E HN 0.806 nan 8.360 nan 0.000 0.459 250 G N 2.961 111.768 108.800 0.013 0.000 2.217 250 G HA2 -0.294 3.666 3.960 0.000 0.000 0.246 250 G HA3 -0.294 3.666 3.960 0.000 0.000 0.246 250 G C -0.102 174.799 174.900 0.002 0.000 0.990 250 G CA 0.261 45.365 45.100 0.007 0.000 0.627 250 G HN 0.591 nan 8.290 nan 0.000 0.522 251 E N 1.317 121.514 120.200 -0.006 0.000 2.290 251 E HA 0.528 4.878 4.350 0.000 0.000 0.277 251 E C 0.662 177.249 176.600 -0.022 0.000 1.035 251 E CA 0.184 56.572 56.400 -0.019 0.000 0.873 251 E CB 1.151 30.831 29.700 -0.034 0.000 1.029 251 E HN 0.638 nan 8.360 nan 0.000 0.419 252 A N 3.077 125.892 122.820 -0.009 0.000 2.340 252 A HA 0.515 4.835 4.320 0.000 0.000 0.268 252 A C 0.033 177.616 177.584 -0.001 0.000 1.100 252 A CA -0.523 51.518 52.037 0.006 0.000 0.803 252 A CB 0.599 19.605 19.000 0.011 0.000 1.043 252 A HN 0.460 nan 8.150 nan 0.000 0.488 253 V N -0.804 119.127 119.914 0.028 0.000 3.181 253 V HA 0.688 4.808 4.120 0.000 0.000 0.308 253 V C -0.746 175.392 176.094 0.072 0.000 1.214 253 V CA -0.932 61.381 62.300 0.022 0.000 1.053 253 V CB 1.745 33.553 31.823 -0.025 0.000 1.069 253 V HN 0.861 nan 8.190 nan 0.000 0.441 254 E N 0.782 121.011 120.200 0.048 0.000 2.133 254 E HA 0.572 4.922 4.350 0.000 0.000 0.274 254 E C -1.285 175.340 176.600 0.043 0.000 0.930 254 E CA -0.673 55.760 56.400 0.055 0.000 0.770 254 E CB 2.192 31.902 29.700 0.017 0.000 1.104 254 E HN 0.599 nan 8.360 nan 0.000 0.403 255 V N 5.637 125.594 119.914 0.071 0.000 2.385 255 V HA 0.057 4.177 4.120 0.000 0.000 0.269 255 V C 0.873 176.892 176.094 -0.125 0.000 1.043 255 V CA 0.180 62.467 62.300 -0.022 0.000 0.906 255 V CB 0.663 32.415 31.823 -0.118 0.000 0.995 255 V HN 0.685 nan 8.190 nan 0.000 0.467 256 I N 3.817 124.270 120.570 -0.193 0.000 2.296 256 I HA 0.053 4.223 4.170 0.000 0.000 0.242 256 I C 0.657 176.482 176.117 -0.487 0.000 1.087 256 I CA 0.975 62.049 61.300 -0.377 0.000 1.393 256 I CB -0.037 37.671 38.000 -0.487 0.000 1.093 256 I HN 0.629 nan 8.210 nan 0.000 0.421 257 H N 0.313 119.270 119.070 -0.189 0.000 2.823 257 H HA 0.344 4.900 4.556 0.000 0.000 0.332 257 H C -0.526 174.513 175.328 -0.482 0.000 0.980 257 H CA -0.685 55.217 56.048 -0.244 0.000 1.286 257 H CB 0.988 30.679 29.762 -0.117 0.000 1.541 257 H HN -0.064 nan 8.280 nan 0.000 0.521 258 K N 4.422 124.441 120.400 -0.634 0.000 2.502 258 K HA 0.157 4.478 4.320 0.000 0.000 0.244 258 K C -0.286 175.982 176.600 -0.553 0.000 1.249 258 K CA -0.205 55.234 56.287 -1.413 0.000 1.193 258 K CB 0.097 31.866 32.500 -1.217 0.000 1.674 258 K HN 0.380 nan 8.250 nan 0.000 0.302 259 L N 1.811 122.938 121.223 -0.160 0.000 2.461 259 L HA 0.024 4.364 4.340 0.000 0.000 0.272 259 L C 1.471 178.518 176.870 0.296 0.000 1.197 259 L CA -0.207 54.726 54.840 0.154 0.000 0.836 259 L CB 0.449 42.674 42.059 0.277 0.000 1.105 259 L HN 0.440 nan 8.230 nan 0.000 0.477 260 L N 1.381 122.720 121.223 0.193 0.000 2.599 260 L HA -0.061 4.279 4.340 0.000 0.000 0.230 260 L C 1.418 178.394 176.870 0.177 0.000 1.141 260 L CA 0.214 55.165 54.840 0.184 0.000 0.877 260 L CB -0.492 41.638 42.059 0.118 0.000 1.009 260 L HN 0.762 nan 8.230 nan 0.000 0.447 261 D N -0.142 120.382 120.400 0.206 0.000 2.328 261 D HA 0.023 4.663 4.640 0.000 0.000 0.221 261 D C 1.371 177.789 176.300 0.196 0.000 1.072 261 D CA 0.694 54.816 54.000 0.203 0.000 0.850 261 D CB 0.546 41.479 40.800 0.223 0.000 0.922 261 D HN 0.231 nan 8.370 nan 0.000 0.516 262 G N -0.099 108.763 108.800 0.103 0.000 2.176 262 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 262 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 262 G C -0.490 174.123 174.900 -0.478 0.000 0.979 262 G CA -0.009 44.951 45.100 -0.234 0.000 0.641 262 G HN 0.265 nan 8.290 nan 0.000 0.530 263 W N 0.431 121.756 121.300 0.041 0.000 2.391 263 W HA 0.716 5.376 4.660 0.000 0.000 0.312 263 W C -0.356 176.432 176.519 0.448 0.000 1.003 263 W CA -1.538 55.877 57.345 0.118 0.000 1.375 263 W CB 0.532 30.021 29.460 0.048 0.000 1.253 263 W HN 0.087 nan 8.180 nan 0.000 0.416 264 W N 2.268 123.724 121.300 0.261 0.000 2.303 264 W HA 0.493 5.153 4.660 0.000 0.000 0.334 264 W C -0.211 176.433 176.519 0.208 0.000 1.197 264 W CA -1.643 55.818 57.345 0.194 0.000 1.262 264 W CB 0.336 29.813 29.460 0.028 0.000 1.153 264 W HN -0.224 nan 8.180 nan 0.000 0.596 265 V N 5.418 125.493 119.914 0.268 0.000 2.406 265 V HA 0.329 4.449 4.120 0.000 0.000 0.272 265 V C 0.318 176.416 176.094 0.007 0.000 1.043 265 V CA -0.572 61.718 62.300 -0.016 0.000 0.915 265 V CB -0.042 31.718 31.823 -0.104 0.000 0.988 265 V HN 0.391 nan 8.190 nan 0.000 0.466 266 I N 2.558 123.143 120.570 0.024 0.000 3.206 266 I HA 0.847 5.017 4.170 0.000 0.000 0.313 266 I C -0.550 175.558 176.117 -0.015 0.000 1.103 266 I CA -1.112 60.201 61.300 0.022 0.000 0.985 266 I CB 2.345 40.386 38.000 0.069 0.000 1.240 266 I HN 0.540 nan 8.210 nan 0.000 0.464 267 R N 2.747 123.238 120.500 -0.015 0.000 2.584 267 R HA 0.514 4.854 4.340 0.000 0.000 0.276 267 R C -2.060 174.234 176.300 -0.011 0.000 1.046 267 R CA -0.682 55.409 56.100 -0.015 0.000 0.906 267 R CB 2.307 32.595 30.300 -0.020 0.000 1.215 267 R HN 0.940 nan 8.270 nan 0.000 0.449 268 K N 4.281 124.675 120.400 -0.010 0.000 2.601 268 K HA 0.237 4.558 4.320 0.000 0.000 0.249 268 K C -0.715 175.883 176.600 -0.003 0.000 0.966 268 K CA -0.400 55.880 56.287 -0.012 0.000 0.827 268 K CB 0.910 33.393 32.500 -0.027 0.000 1.178 268 K HN 0.776 nan 8.250 nan 0.000 0.437 269 D N 1.808 122.207 120.400 -0.001 0.000 3.608 269 D HA -0.266 4.375 4.640 0.000 0.000 0.152 269 D C 0.263 176.565 176.300 0.004 0.000 0.971 269 D CA 2.033 56.034 54.000 0.002 0.000 1.072 269 D CB -0.494 40.307 40.800 0.002 0.000 0.507 269 D HN 0.903 nan 8.370 nan 0.000 0.520 270 D N 1.142 121.546 120.400 0.006 0.000 2.370 270 D HA 0.209 4.849 4.640 0.000 0.000 0.230 270 D C 0.163 176.471 176.300 0.013 0.000 1.143 270 D CA 0.016 54.021 54.000 0.008 0.000 0.834 270 D CB -0.063 40.742 40.800 0.009 0.000 0.944 270 D HN 0.156 nan 8.370 nan 0.000 0.504 271 V N -0.285 119.637 119.914 0.013 0.000 2.604 271 V HA 0.608 4.728 4.120 0.000 0.000 0.305 271 V C 0.010 176.114 176.094 0.017 0.000 1.043 271 V CA -0.702 61.610 62.300 0.021 0.000 0.888 271 V CB 1.886 33.727 31.823 0.029 0.000 0.995 271 V HN 0.163 nan 8.190 nan 0.000 0.429 272 T N 1.879 116.446 114.554 0.021 0.000 2.896 272 T HA 0.900 5.250 4.350 0.000 0.000 0.297 272 T C -0.242 174.467 174.700 0.016 0.000 1.108 272 T CA 0.439 62.542 62.100 0.005 0.000 1.004 272 T CB 1.797 70.654 68.868 -0.017 0.000 1.159 272 T HN 1.521 nan 8.240 nan 0.000 0.499 273 G N 1.328 110.120 108.800 -0.012 0.000 2.351 273 G HA2 0.321 4.281 3.960 0.000 0.000 0.279 273 G HA3 0.321 4.281 3.960 0.000 0.000 0.279 273 G C -2.135 172.758 174.900 -0.011 0.000 1.297 273 G CA -0.825 44.263 45.100 -0.021 0.000 0.886 273 G HN 0.687 nan 8.290 nan 0.000 0.493 274 Y N -0.592 119.873 120.300 0.276 0.000 2.320 274 Y HA 0.741 5.291 4.550 0.000 0.000 0.324 274 Y C -0.079 176.166 175.900 0.575 0.000 1.190 274 Y CA -0.090 58.248 58.100 0.398 0.000 1.215 274 Y CB 1.696 40.361 38.460 0.341 0.000 1.221 274 Y HN 0.548 nan 8.280 nan 0.000 0.486 275 F N 3.524 123.778 119.950 0.506 0.000 2.628 275 F HA 0.505 5.032 4.527 0.000 0.000 0.309 275 F C -2.913 172.749 175.800 -0.229 0.000 1.108 275 F CA -2.944 55.187 58.000 0.218 0.000 0.971 275 F CB 2.020 41.114 39.000 0.155 0.000 1.279 275 F HN 0.217 nan 8.300 nan 0.000 0.441 276 P HA 0.090 nan 4.420 nan 0.000 0.266 276 P C 0.236 176.915 177.300 -1.034 0.000 1.215 276 P CA 0.327 62.490 63.100 -1.561 0.000 0.763 276 P CB 0.959 31.484 31.700 -1.959 0.000 0.806 277 S N 4.065 119.085 115.700 -1.133 0.000 2.419 277 S HA -0.233 4.237 4.470 0.000 0.000 0.233 277 S C 1.582 175.635 174.600 -0.911 0.000 1.016 277 S CA 1.296 58.647 58.200 -1.416 0.000 0.974 277 S CB -1.141 60.807 63.200 -2.087 0.000 0.786 277 S HN 0.566 nan 8.310 nan 0.000 0.492 278 M N -0.755 118.342 119.600 -0.838 0.000 2.549 278 M HA 0.155 4.635 4.480 0.000 0.000 0.260 278 M C 0.922 177.017 176.300 -0.340 0.000 1.076 278 M CA 1.187 56.128 55.300 -0.599 0.000 1.090 278 M CB -0.803 31.404 32.600 -0.655 0.000 1.418 278 M HN 0.303 nan 8.290 nan 0.000 0.486 279 Y N 0.686 120.786 120.300 -0.334 0.000 2.555 279 Y HA 0.509 5.059 4.550 0.000 0.000 0.259 279 Y C 0.011 175.949 175.900 0.064 0.000 1.179 279 Y CA -0.989 57.039 58.100 -0.120 0.000 1.230 279 Y CB 0.542 38.917 38.460 -0.141 0.000 1.146 279 Y HN 0.149 nan 8.280 nan 0.000 0.526 280 L N 0.744 122.025 121.223 0.096 0.000 2.341 280 L HA 0.526 4.866 4.340 0.000 0.000 0.267 280 L C -0.664 176.337 176.870 0.220 0.000 1.009 280 L CA -0.859 54.080 54.840 0.166 0.000 0.819 280 L CB 2.455 44.558 42.059 0.073 0.000 1.323 280 L HN 0.019 nan 8.230 nan 0.000 0.425 281 Q N 1.583 121.592 119.800 0.348 0.000 2.379 281 Q HA 0.364 4.704 4.340 0.000 0.000 0.278 281 Q C -1.378 174.681 176.000 0.099 0.000 1.068 281 Q CA -0.891 55.069 55.803 0.261 0.000 0.816 281 Q CB 2.518 31.324 28.738 0.112 0.000 1.387 281 Q HN 0.428 nan 8.270 nan 0.000 0.413 282 K N 1.341 121.611 120.400 -0.216 0.000 2.485 282 K HA 0.078 4.398 4.320 0.000 0.000 0.277 282 K C -0.211 176.209 176.600 -0.301 0.000 0.990 282 K CA 0.338 56.230 56.287 -0.658 0.000 0.994 282 K CB 0.936 33.184 32.500 -0.419 0.000 0.906 282 K HN 0.510 nan 8.250 nan 0.000 0.488 283 S N 0.000 115.529 115.700 -0.285 0.000 2.498 283 S HA 0.000 4.470 4.470 0.000 0.000 0.327 283 S CA 0.000 58.127 58.200 -0.122 0.000 1.107 283 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 283 S HN 0.000 nan 8.310 nan 0.000 0.517