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 3ign_1_A DATA FIRST_RESID 152 DATA SEQUENCE AKLSXTDRLT GLLNRGTWEN LVDAEYERFR RYGQATSLVX FDIDHFKPVN DATA SEQUENCE DTYGHLAGDE VIRHTADVTR NNIRQSDSAG RYGGEEFGII LPETDAESAR DATA SEQUENCE VICERIREAI EKSTVSTSAG DIQYTVSXGI AQLTETPENY XQWXQKADEA DATA SEQUENCE LYKAKESGRN KVVVSL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 152 A C 0.000 177.591 177.584 0.012 0.000 1.274 152 A CA 0.000 52.043 52.037 0.011 0.000 0.836 152 A CB 0.000 19.005 19.000 0.009 0.000 0.831 153 K N 2.270 122.678 120.400 0.014 0.000 2.827 153 K HA 0.347 4.667 4.320 -0.000 0.000 0.222 153 K C -0.137 176.474 176.600 0.017 0.000 1.114 153 K CA -0.301 55.996 56.287 0.017 0.000 1.206 153 K CB -0.160 32.352 32.500 0.020 0.000 1.035 153 K HN 0.440 nan 8.250 nan 0.000 0.464 154 L N 0.483 121.714 121.223 0.014 0.000 2.341 154 L HA 0.127 4.467 4.340 -0.000 0.000 0.214 154 L C 0.674 177.551 176.870 0.011 0.000 1.115 154 L CA 0.736 55.583 54.840 0.012 0.000 0.820 154 L CB 0.095 42.160 42.059 0.009 0.000 0.944 154 L HN 0.204 nan 8.230 nan 0.000 0.452 158 D N 1.331 121.729 120.400 -0.003 0.000 2.312 158 D HA 0.429 5.069 4.640 -0.000 0.000 0.252 158 D C 1.480 177.775 176.300 -0.008 0.000 1.150 158 D CA -0.402 53.584 54.000 -0.023 0.000 0.870 158 D CB 1.041 41.810 40.800 -0.051 0.000 1.153 158 D HN 0.510 nan 8.370 nan 0.000 0.457 159 R N 2.366 122.860 120.500 -0.009 0.000 2.082 159 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 159 R C 1.931 178.237 176.300 0.011 0.000 1.136 159 R CA 1.165 57.266 56.100 0.002 0.000 0.935 159 R CB -0.553 29.747 30.300 0.000 0.000 0.842 159 R HN 0.497 nan 8.270 nan 0.000 0.430 160 L N 0.939 122.166 121.223 0.008 0.000 2.042 160 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 160 L C 2.266 179.159 176.870 0.039 0.000 1.076 160 L CA 2.484 57.339 54.840 0.024 0.000 0.749 160 L CB -0.589 41.483 42.059 0.020 0.000 0.893 160 L HN 0.391 nan 8.230 nan 0.000 0.432 161 T N -5.203 109.374 114.554 0.038 0.000 3.023 161 T HA 0.358 4.708 4.350 -0.000 0.000 0.249 161 T C 1.570 176.303 174.700 0.054 0.000 1.050 161 T CA 0.481 62.622 62.100 0.068 0.000 1.088 161 T CB 0.188 69.125 68.868 0.115 0.000 0.946 161 T HN 0.627 nan 8.240 nan 0.000 0.480 162 G N 1.440 110.262 108.800 0.036 0.000 2.199 162 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.254 162 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.254 162 G C 0.041 174.964 174.900 0.039 0.000 0.982 162 G CA 0.279 45.399 45.100 0.034 0.000 0.632 162 G HN 0.636 nan 8.290 nan 0.000 0.529 163 L N 0.402 121.651 121.223 0.043 0.000 2.479 163 L HA 0.527 4.867 4.340 -0.000 0.000 0.248 163 L C 1.598 178.490 176.870 0.036 0.000 1.205 163 L CA -0.993 53.875 54.840 0.046 0.000 0.817 163 L CB 0.232 42.323 42.059 0.052 0.000 1.162 163 L HN 0.055 nan 8.230 nan 0.000 0.486 164 L N 1.097 122.356 121.223 0.060 0.000 2.483 164 L HA 0.004 4.344 4.340 -0.000 0.000 0.275 164 L C 0.144 177.042 176.870 0.047 0.000 1.220 164 L CA -0.259 54.633 54.840 0.088 0.000 0.833 164 L CB 0.281 42.456 42.059 0.193 0.000 1.102 164 L HN 0.707 nan 8.230 nan 0.000 0.490 165 N N 1.267 119.997 118.700 0.050 0.000 2.434 165 N HA 0.153 4.893 4.740 -0.000 0.000 0.266 165 N C 0.611 176.160 175.510 0.065 0.000 1.223 165 N CA -0.681 52.374 53.050 0.009 0.000 0.972 165 N CB 0.481 38.965 38.487 -0.005 0.000 1.207 165 N HN 0.456 nan 8.380 nan 0.000 0.525 166 R N -0.026 120.477 120.500 0.004 0.000 2.112 166 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 166 R C 1.902 178.299 176.300 0.163 0.000 1.137 166 R CA 2.253 58.398 56.100 0.074 0.000 0.944 166 R CB -1.183 29.038 30.300 -0.132 0.000 0.857 166 R HN 0.806 nan 8.270 nan 0.000 0.435 167 G N -0.731 108.114 108.800 0.075 0.000 2.476 167 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 167 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 167 G C 1.354 176.304 174.900 0.082 0.000 1.164 167 G CA 1.458 46.602 45.100 0.072 0.000 0.768 167 G HN 0.429 nan 8.290 nan 0.000 0.560 168 T N -0.521 114.089 114.554 0.092 0.000 2.777 168 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 168 T C 1.851 176.623 174.700 0.120 0.000 1.040 168 T CA 1.211 63.361 62.100 0.084 0.000 1.141 168 T CB -0.267 68.652 68.868 0.085 0.000 0.868 168 T HN 0.494 nan 8.240 nan 0.000 0.444 169 W N 2.225 123.529 121.300 0.006 0.000 2.358 169 W HA -0.078 4.582 4.660 -0.000 0.000 0.303 169 W C 2.115 178.634 176.519 0.001 0.000 1.208 169 W CA 1.064 58.417 57.345 0.014 0.000 1.274 169 W CB -0.230 29.252 29.460 0.036 0.000 1.138 169 W HN 0.293 nan 8.180 nan 0.000 0.515 170 E N -0.400 119.858 120.200 0.097 0.000 2.110 170 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 170 E C 2.092 178.472 176.600 -0.366 0.000 0.988 170 E CA 1.217 57.551 56.400 -0.110 0.000 0.804 170 E CB -0.655 29.150 29.700 0.176 0.000 0.745 170 E HN 0.379 nan 8.360 nan 0.000 0.458 171 N N 0.758 119.331 118.700 -0.211 0.000 2.166 171 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 171 N C 1.783 177.146 175.510 -0.245 0.000 1.019 171 N CA 0.755 53.670 53.050 -0.225 0.000 0.856 171 N CB 0.110 38.538 38.487 -0.098 0.000 0.993 171 N HN 0.074 nan 8.380 nan 0.000 0.426 172 L N 0.868 121.946 121.223 -0.241 0.000 2.109 172 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 172 L C 2.454 179.153 176.870 -0.286 0.000 1.086 172 L CA 0.694 55.403 54.840 -0.219 0.000 0.760 172 L CB -0.798 41.144 42.059 -0.194 0.000 0.910 172 L HN -0.035 nan 8.230 nan 0.000 0.437 173 V N -0.327 119.281 119.914 -0.510 0.000 2.343 173 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 173 V C 2.314 178.325 176.094 -0.138 0.000 1.051 173 V CA 1.933 63.976 62.300 -0.429 0.000 1.036 173 V CB -0.531 30.898 31.823 -0.657 0.000 0.654 173 V HN 0.433 nan 8.190 nan 0.000 0.451 174 D N 0.226 120.350 120.400 -0.459 0.000 2.144 174 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 174 D C 2.119 178.417 176.300 -0.003 0.000 0.984 174 D CA 1.564 55.349 54.000 -0.358 0.000 0.834 174 D CB -0.113 40.249 40.800 -0.729 0.000 0.955 174 D HN 0.371 nan 8.370 nan 0.000 0.465 175 A N 0.150 122.939 122.820 -0.051 0.000 1.902 175 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 175 A C 2.185 179.826 177.584 0.094 0.000 1.181 175 A CA 1.873 53.924 52.037 0.022 0.000 0.623 175 A CB -0.710 18.284 19.000 -0.010 0.000 0.818 175 A HN 0.249 nan 8.150 nan 0.000 0.443 176 E N -1.204 119.071 120.200 0.126 0.000 2.106 176 E HA -0.187 4.162 4.350 -0.000 0.000 0.192 176 E C 1.706 178.438 176.600 0.221 0.000 0.984 176 E CA 1.425 57.941 56.400 0.193 0.000 0.806 176 E CB -0.514 29.343 29.700 0.262 0.000 0.750 176 E HN 0.676 nan 8.360 nan 0.000 0.458 177 Y N 1.207 121.614 120.300 0.179 0.000 2.145 177 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 177 Y C 1.894 177.861 175.900 0.112 0.000 1.145 177 Y CA 2.045 60.201 58.100 0.092 0.000 1.148 177 Y CB 0.012 38.604 38.460 0.220 0.000 0.981 177 Y HN 0.026 nan 8.280 nan 0.000 0.507 178 E N 0.311 120.582 120.200 0.118 0.000 2.150 178 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 178 E C 2.288 178.859 176.600 -0.049 0.000 0.985 178 E CA 0.983 57.383 56.400 0.000 0.000 0.814 178 E CB -0.346 29.406 29.700 0.087 0.000 0.752 178 E HN 0.520 nan 8.360 nan 0.000 0.466 179 R N -0.158 120.367 120.500 0.042 0.000 2.075 179 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 179 R C 2.296 178.630 176.300 0.058 0.000 1.126 179 R CA 1.099 57.265 56.100 0.110 0.000 0.963 179 R CB -0.346 30.049 30.300 0.160 0.000 0.858 179 R HN 0.144 nan 8.270 nan 0.000 0.435 180 F N 1.463 121.328 119.950 -0.142 0.000 2.102 180 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 180 F C 2.055 177.681 175.800 -0.289 0.000 1.105 180 F CA 1.299 59.169 58.000 -0.216 0.000 1.239 180 F CB -0.054 38.731 39.000 -0.358 0.000 0.991 180 F HN -0.098 nan 8.300 nan 0.000 0.474 181 R N 0.408 120.683 120.500 -0.375 0.000 2.159 181 R HA -0.158 4.181 4.340 -0.000 0.000 0.237 181 R C 2.245 178.267 176.300 -0.462 0.000 1.131 181 R CA 1.386 57.218 56.100 -0.448 0.000 0.982 181 R CB -0.843 29.245 30.300 -0.354 0.000 0.868 181 R HN 0.304 nan 8.270 nan 0.000 0.453 182 R N -0.850 119.367 120.500 -0.472 0.000 2.090 182 R HA 0.000 4.340 4.340 -0.000 0.000 0.219 182 R C 1.069 176.877 176.300 -0.819 0.000 1.100 182 R CA 1.191 56.890 56.100 -0.668 0.000 0.991 182 R CB 0.037 29.833 30.300 -0.840 0.000 0.893 182 R HN 0.154 nan 8.270 nan 0.000 0.443 183 Y N -1.671 118.475 120.300 -0.257 0.000 2.430 183 Y HA 0.386 4.936 4.550 -0.000 0.000 0.248 183 Y C 1.263 176.983 175.900 -0.299 0.000 1.108 183 Y CA 0.032 57.999 58.100 -0.222 0.000 1.264 183 Y CB 0.799 39.180 38.460 -0.132 0.000 1.172 183 Y HN 0.247 nan 8.280 nan 0.000 0.520 184 G N 1.230 109.754 108.800 -0.459 0.000 2.179 184 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.257 184 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.257 184 G C 0.275 175.085 174.900 -0.150 0.000 1.010 184 G CA 0.402 45.137 45.100 -0.609 0.000 0.736 184 G HN 0.388 nan 8.290 nan 0.000 0.513 185 Q N 0.246 120.060 119.800 0.023 0.000 2.421 185 Q HA 0.592 4.932 4.340 -0.000 0.000 0.255 185 Q C 0.369 176.498 176.000 0.215 0.000 1.013 185 Q CA 0.221 56.092 55.803 0.114 0.000 0.895 185 Q CB 0.894 29.693 28.738 0.101 0.000 1.271 185 Q HN 1.307 nan 8.270 nan 0.000 0.460 186 A N 2.160 125.064 122.820 0.140 0.000 2.488 186 A HA 0.430 4.750 4.320 -0.000 0.000 0.249 186 A C 0.024 177.680 177.584 0.119 0.000 1.083 186 A CA 0.450 52.562 52.037 0.125 0.000 0.768 186 A CB 0.204 19.254 19.000 0.085 0.000 1.017 186 A HN 0.797 nan 8.150 nan 0.000 0.496 187 T N 1.274 115.881 114.554 0.089 0.000 3.097 187 T HA 0.590 4.940 4.350 -0.000 0.000 0.332 187 T C -0.753 174.068 174.700 0.203 0.000 1.269 187 T CA -0.291 61.891 62.100 0.136 0.000 1.076 187 T CB 0.958 69.905 68.868 0.132 0.000 1.209 187 T HN 0.767 nan 8.240 nan 0.000 0.474 188 S N 2.356 118.246 115.700 0.317 0.000 2.599 188 S HA 0.872 5.342 4.470 -0.000 0.000 0.287 188 S C -1.567 173.245 174.600 0.354 0.000 1.105 188 S CA -0.714 57.712 58.200 0.376 0.000 0.899 188 S CB 1.803 65.124 63.200 0.203 0.000 1.100 188 S HN 0.741 nan 8.310 nan 0.000 0.482 189 L N 2.097 123.443 121.223 0.204 0.000 2.362 189 L HA 0.808 5.148 4.340 -0.000 0.000 0.271 189 L C -0.958 175.916 176.870 0.007 0.000 1.002 189 L CA -0.340 54.434 54.840 -0.110 0.000 0.818 189 L CB 1.686 43.275 42.059 -0.784 0.000 1.298 189 L HN 0.544 nan 8.230 nan 0.000 0.420 193 D N 1.893 122.433 120.400 0.233 0.000 2.527 193 D HA 0.584 5.224 4.640 -0.000 0.000 0.233 193 D C -0.666 175.769 176.300 0.225 0.000 1.063 193 D CA -0.327 53.757 54.000 0.141 0.000 0.880 193 D CB 2.897 43.741 40.800 0.073 0.000 1.457 193 D HN 0.691 nan 8.370 nan 0.000 0.475 194 I N 1.656 122.339 120.570 0.189 0.000 2.416 194 I HA 0.071 4.241 4.170 -0.000 0.000 0.288 194 I C 0.375 176.623 176.117 0.219 0.000 1.051 194 I CA -0.277 61.182 61.300 0.266 0.000 1.375 194 I CB 0.518 38.657 38.000 0.230 0.000 1.407 194 I HN 0.060 nan 8.210 nan 0.000 0.516 195 D N 5.852 126.369 120.400 0.195 0.000 2.372 195 D HA 0.026 4.666 4.640 -0.000 0.000 0.243 195 D C 0.613 176.969 176.300 0.093 0.000 1.121 195 D CA 0.336 54.335 54.000 -0.002 0.000 0.898 195 D CB 0.364 41.103 40.800 -0.101 0.000 1.202 195 D HN 0.537 nan 8.370 nan 0.000 0.428 196 H N 0.996 120.177 119.070 0.185 0.000 2.690 196 H HA -0.245 4.311 4.556 -0.000 0.000 0.309 196 H C 1.161 176.602 175.328 0.188 0.000 1.138 196 H CA 0.195 56.339 56.048 0.161 0.000 1.142 196 H CB -1.868 27.971 29.762 0.129 0.000 1.410 196 H HN 0.435 nan 8.280 nan 0.000 0.409 197 F N 1.350 121.381 119.950 0.135 0.000 2.075 197 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 197 F C 2.363 178.221 175.800 0.096 0.000 1.113 197 F CA 2.000 60.060 58.000 0.101 0.000 1.218 197 F CB -0.018 39.023 39.000 0.069 0.000 0.984 197 F HN 0.029 nan 8.300 nan 0.000 0.472 198 K N 0.088 120.534 120.400 0.076 0.000 2.020 198 K HA -0.183 4.137 4.320 -0.000 0.000 0.212 198 K C -0.275 176.292 176.600 -0.056 0.000 1.050 198 K CA 2.160 58.432 56.287 -0.024 0.000 0.929 198 K CB -1.680 30.862 32.500 0.069 0.000 0.714 198 K HN 0.211 nan 8.250 nan 0.000 0.443 199 P HA -0.136 nan 4.420 nan 0.000 0.216 199 P C 1.593 178.901 177.300 0.014 0.000 1.153 199 P CA 0.973 64.091 63.100 0.029 0.000 0.858 199 P CB 0.085 31.834 31.700 0.081 0.000 0.789 200 V N -0.285 119.639 119.914 0.017 0.000 2.295 200 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 200 V C 2.285 178.363 176.094 -0.026 0.000 1.049 200 V CA 2.222 64.556 62.300 0.057 0.000 1.024 200 V CB -1.267 30.535 31.823 -0.035 0.000 0.648 200 V HN 0.132 nan 8.190 nan 0.000 0.447 201 N N 0.103 118.634 118.700 -0.280 0.000 2.120 201 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 201 N C 1.515 176.962 175.510 -0.105 0.000 1.024 201 N CA 1.547 54.436 53.050 -0.269 0.000 0.852 201 N CB -0.231 37.988 38.487 -0.446 0.000 1.003 201 N HN 0.436 nan 8.380 nan 0.000 0.424 202 D N -1.010 119.335 120.400 -0.091 0.000 2.097 202 D HA -0.096 4.543 4.640 -0.000 0.000 0.195 202 D C 1.732 177.978 176.300 -0.089 0.000 0.989 202 D CA 1.351 55.312 54.000 -0.065 0.000 0.827 202 D CB -0.711 40.058 40.800 -0.052 0.000 0.966 202 D HN 0.295 nan 8.370 nan 0.000 0.456 203 T N -0.295 114.186 114.554 -0.121 0.000 2.701 203 T HA -0.141 4.209 4.350 -0.000 0.000 0.263 203 T C 1.640 176.082 174.700 -0.430 0.000 1.040 203 T CA 1.040 62.963 62.100 -0.295 0.000 1.147 203 T CB -0.408 68.221 68.868 -0.399 0.000 0.865 203 T HN 0.227 nan 8.240 nan 0.000 0.426 204 Y N 1.098 121.354 120.300 -0.074 0.000 2.462 204 Y HA 0.456 5.006 4.550 -0.000 0.000 0.261 204 Y C 1.483 177.330 175.900 -0.088 0.000 1.146 204 Y CA -0.053 58.002 58.100 -0.074 0.000 1.283 204 Y CB 0.122 38.537 38.460 -0.076 0.000 1.090 204 Y HN 0.413 nan 8.280 nan 0.000 0.526 205 G N 0.441 109.250 108.800 0.015 0.000 2.663 205 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.686 205 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.686 205 G C 0.469 175.344 174.900 -0.042 0.000 1.246 205 G CA -0.240 44.847 45.100 -0.022 0.000 0.795 205 G HN 0.506 nan 8.290 nan 0.000 0.627 206 H N 0.413 119.469 119.070 -0.023 0.000 2.421 206 H HA -0.034 4.522 4.556 -0.000 0.000 0.298 206 H C 2.488 177.820 175.328 0.008 0.000 1.087 206 H CA 1.659 57.695 56.048 -0.020 0.000 1.330 206 H CB -0.013 29.746 29.762 -0.004 0.000 1.388 206 H HN 0.364 nan 8.280 nan 0.000 0.526 207 L N 1.691 122.562 121.223 -0.588 0.000 2.083 207 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 207 L C 3.029 179.832 176.870 -0.112 0.000 1.083 207 L CA 1.746 56.397 54.840 -0.315 0.000 0.752 207 L CB -1.111 40.748 42.059 -0.334 0.000 0.899 207 L HN 0.459 nan 8.230 nan 0.000 0.433 208 A N -0.865 121.897 122.820 -0.098 0.000 1.902 208 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 208 A C 2.406 179.964 177.584 -0.043 0.000 1.181 208 A CA 1.547 53.550 52.037 -0.057 0.000 0.623 208 A CB -1.352 17.640 19.000 -0.013 0.000 0.818 208 A HN 0.440 nan 8.150 nan 0.000 0.443 209 G N -0.134 108.647 108.800 -0.032 0.000 2.440 209 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 209 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 209 G C 1.106 176.139 174.900 0.221 0.000 1.154 209 G CA 1.331 46.448 45.100 0.029 0.000 0.767 209 G HN 0.462 nan 8.290 nan 0.000 0.552 210 D N 0.376 120.870 120.400 0.157 0.000 2.144 210 D HA -0.047 4.593 4.640 -0.000 0.000 0.199 210 D C 2.446 178.808 176.300 0.103 0.000 0.984 210 D CA 0.644 54.733 54.000 0.148 0.000 0.834 210 D CB -0.112 40.760 40.800 0.119 0.000 0.955 210 D HN 0.172 nan 8.370 nan 0.000 0.465 211 E N 0.252 120.485 120.200 0.055 0.000 2.110 211 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 211 E C 2.315 178.942 176.600 0.046 0.000 0.988 211 E CA 0.257 56.679 56.400 0.038 0.000 0.804 211 E CB -0.128 29.567 29.700 -0.008 0.000 0.745 211 E HN 0.162 nan 8.360 nan 0.000 0.458 212 V N 1.236 121.150 119.914 -0.000 0.000 2.358 212 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 212 V C 2.387 178.490 176.094 0.015 0.000 1.047 212 V CA 1.214 63.438 62.300 -0.126 0.000 1.035 212 V CB -0.358 31.302 31.823 -0.272 0.000 0.658 212 V HN 0.195 nan 8.190 nan 0.000 0.452 213 I N -0.578 120.064 120.570 0.120 0.000 2.202 213 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 213 I C 2.792 179.021 176.117 0.188 0.000 1.091 213 I CA 1.534 62.940 61.300 0.176 0.000 1.368 213 I CB -0.374 37.704 38.000 0.129 0.000 1.058 213 I HN 0.179 nan 8.210 nan 0.000 0.410 214 R N -0.491 120.095 120.500 0.143 0.000 2.096 214 R HA -0.230 4.110 4.340 -0.000 0.000 0.235 214 R C 2.389 178.764 176.300 0.126 0.000 1.127 214 R CA 1.627 57.801 56.100 0.124 0.000 0.968 214 R CB -0.486 29.875 30.300 0.102 0.000 0.861 214 R HN 0.398 nan 8.270 nan 0.000 0.440 215 H N 0.152 119.257 119.070 0.059 0.000 2.357 215 H HA -0.034 4.522 4.556 -0.000 0.000 0.301 215 H C 1.691 177.062 175.328 0.072 0.000 1.082 215 H CA 2.061 58.153 56.048 0.072 0.000 1.342 215 H CB -0.081 29.747 29.762 0.111 0.000 1.389 215 H HN 0.007 nan 8.280 nan 0.000 0.511 216 T N 0.122 114.704 114.554 0.047 0.000 2.746 216 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 216 T C 2.231 176.765 174.700 -0.276 0.000 1.039 216 T CA 1.413 63.451 62.100 -0.103 0.000 1.142 216 T CB -0.696 68.102 68.868 -0.117 0.000 0.866 216 T HN 0.540 nan 8.240 nan 0.000 0.444 217 A N 1.892 124.599 122.820 -0.188 0.000 1.933 217 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 217 A C 2.118 179.654 177.584 -0.081 0.000 1.175 217 A CA 1.642 53.617 52.037 -0.102 0.000 0.628 217 A CB -0.575 18.484 19.000 0.098 0.000 0.814 217 A HN 0.343 nan 8.150 nan 0.000 0.444 218 D N -0.223 120.125 120.400 -0.087 0.000 2.117 218 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 218 D C 2.081 178.293 176.300 -0.147 0.000 0.982 218 D CA 1.391 55.339 54.000 -0.087 0.000 0.828 218 D CB -0.455 40.310 40.800 -0.057 0.000 0.967 218 D HN 0.209 nan 8.370 nan 0.000 0.464 219 V N 1.096 120.851 119.914 -0.265 0.000 2.343 219 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 219 V C 2.474 178.469 176.094 -0.165 0.000 1.051 219 V CA 1.911 64.060 62.300 -0.252 0.000 1.036 219 V CB -0.747 30.877 31.823 -0.332 0.000 0.654 219 V HN 0.235 nan 8.190 nan 0.000 0.451 220 T N -0.303 114.160 114.554 -0.151 0.000 2.701 220 T HA -0.230 4.120 4.350 -0.000 0.000 0.263 220 T C 2.036 176.708 174.700 -0.046 0.000 1.040 220 T CA 1.796 63.840 62.100 -0.092 0.000 1.147 220 T CB -0.304 68.545 68.868 -0.033 0.000 0.865 220 T HN 0.402 nan 8.240 nan 0.000 0.426 221 R N 1.304 121.784 120.500 -0.033 0.000 2.103 221 R HA -0.092 4.248 4.340 -0.000 0.000 0.242 221 R C 1.575 177.867 176.300 -0.014 0.000 1.142 221 R CA 1.552 57.648 56.100 -0.006 0.000 0.960 221 R CB -0.194 30.107 30.300 0.002 0.000 0.858 221 R HN 0.301 nan 8.270 nan 0.000 0.439 222 N N 0.214 118.893 118.700 -0.034 0.000 2.398 222 N HA -0.026 4.714 4.740 -0.000 0.000 0.188 222 N C 0.226 175.715 175.510 -0.036 0.000 1.122 222 N CA 0.385 53.417 53.050 -0.030 0.000 0.866 222 N CB 0.310 38.776 38.487 -0.034 0.000 0.970 222 N HN 0.338 nan 8.380 nan 0.000 0.462 223 N N 0.489 119.161 118.700 -0.045 0.000 2.171 223 N HA 0.144 4.884 4.740 -0.000 0.000 0.212 223 N C 0.261 175.750 175.510 -0.034 0.000 1.184 223 N CA 0.004 53.025 53.050 -0.050 0.000 0.888 223 N CB 1.687 40.124 38.487 -0.083 0.000 1.038 223 N HN 0.309 nan 8.380 nan 0.000 0.517 224 I N -1.566 118.995 120.570 -0.015 0.000 2.863 224 I HA 0.512 4.682 4.170 -0.000 0.000 0.311 224 I C -0.189 175.938 176.117 0.017 0.000 1.026 224 I CA -1.034 60.269 61.300 0.005 0.000 1.077 224 I CB 1.702 39.717 38.000 0.026 0.000 1.262 224 I HN -0.329 nan 8.210 nan 0.000 0.461 225 R N 2.023 122.538 120.500 0.026 0.000 2.641 225 R HA 0.113 4.453 4.340 -0.000 0.000 0.269 225 R C 1.075 177.398 176.300 0.038 0.000 1.074 225 R CA -0.219 55.898 56.100 0.028 0.000 1.133 225 R CB 0.673 30.991 30.300 0.030 0.000 1.029 225 R HN 0.761 nan 8.270 nan 0.000 0.488 226 Q N 0.527 120.347 119.800 0.033 0.000 2.291 226 Q HA -0.123 4.216 4.340 -0.000 0.000 0.206 226 Q C 0.974 177.002 176.000 0.046 0.000 0.976 226 Q CA 1.794 57.620 55.803 0.038 0.000 0.875 226 Q CB 0.028 28.784 28.738 0.030 0.000 0.927 226 Q HN 0.645 nan 8.270 nan 0.000 0.450 227 S N -0.115 115.612 115.700 0.044 0.000 2.527 227 S HA 0.024 4.493 4.470 -0.000 0.000 0.222 227 S C 0.172 174.812 174.600 0.067 0.000 0.985 227 S CA -0.076 58.153 58.200 0.050 0.000 0.921 227 S CB 0.048 63.273 63.200 0.041 0.000 0.772 227 S HN 0.230 nan 8.310 nan 0.000 0.529 228 D N 2.056 122.501 120.400 0.075 0.000 2.283 228 D HA 0.490 5.130 4.640 -0.000 0.000 0.248 228 D C -0.683 175.692 176.300 0.126 0.000 1.072 228 D CA 0.076 54.136 54.000 0.101 0.000 0.929 228 D CB 1.537 42.393 40.800 0.093 0.000 1.182 228 D HN 0.081 nan 8.370 nan 0.000 0.433 229 S N 0.326 116.134 115.700 0.179 0.000 2.707 229 S HA 0.627 5.097 4.470 -0.000 0.000 0.312 229 S C -0.380 174.450 174.600 0.383 0.000 1.116 229 S CA -0.756 57.590 58.200 0.242 0.000 1.078 229 S CB 1.536 64.865 63.200 0.214 0.000 0.997 229 S HN 0.521 nan 8.310 nan 0.000 0.477 230 A N 2.568 125.542 122.820 0.256 0.000 2.312 230 A HA 0.941 5.261 4.320 -0.000 0.000 0.328 230 A C 0.361 177.940 177.584 -0.007 0.000 1.158 230 A CA -0.613 51.510 52.037 0.143 0.000 0.821 230 A CB 0.951 20.014 19.000 0.106 0.000 1.170 230 A HN 0.911 nan 8.150 nan 0.000 0.490 231 G N 0.343 108.873 108.800 -0.449 0.000 2.690 231 G HA2 0.546 4.505 3.960 -0.000 0.000 0.293 231 G HA3 0.546 4.505 3.960 -0.000 0.000 0.293 231 G C -1.002 173.605 174.900 -0.488 0.000 1.399 231 G CA -0.786 44.012 45.100 -0.503 0.000 0.890 231 G HN 0.771 nan 8.290 nan 0.000 0.485 232 R N 1.084 121.385 120.500 -0.331 0.000 2.204 232 R HA 0.262 4.601 4.340 -0.000 0.000 0.341 232 R C -0.070 175.979 176.300 -0.418 0.000 1.035 232 R CA -0.664 55.144 56.100 -0.486 0.000 0.887 232 R CB 0.410 30.463 30.300 -0.412 0.000 1.114 232 R HN 0.682 nan 8.270 nan 0.000 0.473 233 Y N 3.770 123.701 120.300 -0.615 0.000 2.243 233 Y HA 0.165 4.715 4.550 -0.000 0.000 0.293 233 Y C 0.771 176.482 175.900 -0.314 0.000 1.124 233 Y CA 1.755 59.606 58.100 -0.415 0.000 1.159 233 Y CB 0.472 38.672 38.460 -0.434 0.000 1.008 233 Y HN 0.651 nan 8.280 nan 0.000 0.527 234 G N -2.143 106.415 108.800 -0.404 0.000 2.947 234 G HA2 0.375 4.335 3.960 -0.000 0.000 0.293 234 G HA3 0.375 4.335 3.960 -0.000 0.000 0.293 234 G C 0.756 175.424 174.900 -0.387 0.000 1.243 234 G CA -0.281 44.591 45.100 -0.380 0.000 0.802 234 G HN 0.288 nan 8.290 nan 0.000 0.560 235 G N 0.157 108.783 108.800 -0.291 0.000 2.587 235 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.217 235 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.217 235 G C 1.057 175.673 174.900 -0.473 0.000 1.240 235 G CA 1.771 46.701 45.100 -0.284 0.000 0.794 235 G HN 0.750 nan 8.290 nan 0.000 0.580 236 E N 0.799 120.693 120.200 -0.510 0.000 2.651 236 E HA 0.178 4.528 4.350 -0.000 0.000 0.208 236 E C -0.381 175.948 176.600 -0.451 0.000 0.997 236 E CA -0.147 55.863 56.400 -0.650 0.000 1.020 236 E CB 0.140 29.284 29.700 -0.926 0.000 1.052 236 E HN 0.465 nan 8.360 nan 0.000 0.465 237 E N 0.563 120.441 120.200 -0.536 0.000 2.179 237 E HA 0.497 4.847 4.350 -0.000 0.000 0.275 237 E C -1.066 175.056 176.600 -0.798 0.000 0.945 237 E CA -0.549 55.594 56.400 -0.429 0.000 0.792 237 E CB 1.229 30.835 29.700 -0.157 0.000 1.125 237 E HN 0.045 nan 8.360 nan 0.000 0.397 238 F N 0.007 119.514 119.950 -0.738 0.000 2.593 238 F HA 0.657 5.183 4.527 -0.000 0.000 0.320 238 F C 0.631 175.905 175.800 -0.877 0.000 1.060 238 F CA -0.791 56.654 58.000 -0.924 0.000 0.940 238 F CB 2.355 40.505 39.000 -1.417 0.000 1.268 238 F HN 0.452 nan 8.300 nan 0.000 0.475 239 G N 1.008 109.382 108.800 -0.710 0.000 2.612 239 G HA2 0.792 4.752 3.960 -0.000 0.000 0.298 239 G HA3 0.792 4.752 3.960 -0.000 0.000 0.298 239 G C -1.813 172.920 174.900 -0.278 0.000 1.336 239 G CA -0.735 43.943 45.100 -0.702 0.000 0.953 239 G HN 0.558 nan 8.290 nan 0.000 0.482 240 I N 0.772 121.505 120.570 0.273 0.000 2.619 240 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 240 I C -0.717 175.649 176.117 0.415 0.000 1.100 240 I CA -0.751 60.780 61.300 0.385 0.000 1.043 240 I CB 2.606 40.758 38.000 0.253 0.000 1.239 240 I HN 0.216 nan 8.210 nan 0.000 0.420 241 I N 6.213 127.009 120.570 0.378 0.000 2.331 241 I HA 0.355 4.524 4.170 -0.000 0.000 0.292 241 I C -0.577 175.642 176.117 0.171 0.000 0.998 241 I CA -0.499 60.905 61.300 0.174 0.000 1.267 241 I CB 1.233 39.268 38.000 0.058 0.000 1.386 241 I HN 0.314 nan 8.210 nan 0.000 0.476 242 L N 8.817 130.140 121.223 0.167 0.000 2.356 242 L HA 0.414 4.754 4.340 -0.000 0.000 0.264 242 L C -2.317 174.644 176.870 0.152 0.000 1.029 242 L CA -1.781 53.145 54.840 0.143 0.000 0.897 242 L CB 0.857 42.991 42.059 0.125 0.000 1.256 242 L HN 0.310 nan 8.230 nan 0.000 0.444 243 P HA 0.055 nan 4.420 nan 0.000 0.274 243 P C -0.083 177.275 177.300 0.097 0.000 1.231 243 P CA 0.159 63.335 63.100 0.125 0.000 0.790 243 P CB 0.938 32.700 31.700 0.104 0.000 0.951 244 E N -1.628 118.627 120.200 0.092 0.000 2.539 244 E HA -0.149 4.201 4.350 -0.000 0.000 0.253 244 E C -0.624 176.017 176.600 0.067 0.000 1.145 244 E CA 1.156 57.598 56.400 0.070 0.000 0.738 244 E CB -2.447 27.282 29.700 0.049 0.000 1.308 244 E HN 0.518 nan 8.360 nan 0.000 0.409 245 T N 1.338 115.942 114.554 0.083 0.000 2.881 245 T HA 0.316 4.666 4.350 -0.000 0.000 0.291 245 T C -0.190 174.557 174.700 0.080 0.000 0.990 245 T CA -0.852 61.292 62.100 0.074 0.000 0.976 245 T CB 1.738 70.652 68.868 0.078 0.000 0.970 245 T HN 0.134 nan 8.240 nan 0.000 0.438 246 D N 2.041 122.479 120.400 0.063 0.000 2.451 246 D HA 0.534 5.174 4.640 -0.000 0.000 0.259 246 D C 1.574 177.910 176.300 0.060 0.000 1.201 246 D CA -0.660 53.376 54.000 0.061 0.000 1.028 246 D CB 0.342 41.171 40.800 0.049 0.000 1.095 246 D HN 0.405 nan 8.370 nan 0.000 0.539 247 A N 0.068 122.923 122.820 0.057 0.000 1.892 247 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 247 A C 1.910 179.518 177.584 0.040 0.000 1.188 247 A CA 1.961 54.031 52.037 0.055 0.000 0.631 247 A CB -0.961 18.069 19.000 0.050 0.000 0.822 247 A HN 0.608 nan 8.150 nan 0.000 0.447 248 E N 0.215 120.435 120.200 0.032 0.000 2.110 248 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 248 E C 2.280 178.892 176.600 0.020 0.000 0.988 248 E CA 1.433 57.846 56.400 0.023 0.000 0.804 248 E CB -0.402 29.310 29.700 0.019 0.000 0.745 248 E HN 0.555 nan 8.360 nan 0.000 0.458 249 S N 0.191 115.906 115.700 0.026 0.000 2.406 249 S HA -0.033 4.437 4.470 -0.000 0.000 0.228 249 S C 2.012 176.625 174.600 0.022 0.000 1.020 249 S CA 0.743 58.956 58.200 0.022 0.000 0.965 249 S CB -0.190 63.028 63.200 0.029 0.000 0.798 249 S HN 0.407 nan 8.310 nan 0.000 0.488 250 A N 2.013 124.853 122.820 0.033 0.000 1.933 250 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 250 A C 2.059 179.649 177.584 0.009 0.000 1.175 250 A CA 1.391 53.448 52.037 0.033 0.000 0.628 250 A CB -0.541 18.493 19.000 0.056 0.000 0.814 250 A HN 0.409 nan 8.150 nan 0.000 0.444 251 R N -0.221 120.283 120.500 0.007 0.000 2.105 251 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 251 R C 1.901 178.187 176.300 -0.023 0.000 1.135 251 R CA 1.751 57.846 56.100 -0.009 0.000 0.967 251 R CB -0.414 29.885 30.300 -0.002 0.000 0.861 251 R HN 0.356 nan 8.270 nan 0.000 0.442 252 V N 1.323 121.227 119.914 -0.016 0.000 2.261 252 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 252 V C 2.300 178.371 176.094 -0.037 0.000 1.047 252 V CA 1.881 64.168 62.300 -0.023 0.000 1.015 252 V CB -0.541 31.275 31.823 -0.013 0.000 0.642 252 V HN 0.425 nan 8.190 nan 0.000 0.446 253 I N -0.367 120.183 120.570 -0.033 0.000 2.315 253 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 253 I C 2.336 178.399 176.117 -0.090 0.000 1.117 253 I CA 1.595 62.866 61.300 -0.049 0.000 1.404 253 I CB -0.650 37.334 38.000 -0.028 0.000 1.071 253 I HN 0.294 nan 8.210 nan 0.000 0.419 254 C N 0.775 120.020 119.300 -0.091 0.000 2.432 254 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 254 C C 2.697 177.595 174.990 -0.153 0.000 1.249 254 C CA 1.316 60.246 59.018 -0.147 0.000 1.725 254 C CB -1.179 26.496 27.740 -0.108 0.000 2.028 254 C HN 0.676 nan 8.230 nan 0.000 0.477 255 E N 1.148 121.287 120.200 -0.102 0.000 2.077 255 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 255 E C 2.268 178.806 176.600 -0.102 0.000 0.989 255 E CA 1.395 57.739 56.400 -0.093 0.000 0.800 255 E CB -0.416 29.247 29.700 -0.062 0.000 0.746 255 E HN 0.512 nan 8.360 nan 0.000 0.452 256 R N -0.155 120.288 120.500 -0.095 0.000 2.081 256 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 256 R C 2.383 178.608 176.300 -0.125 0.000 1.131 256 R CA 1.660 57.705 56.100 -0.092 0.000 0.960 256 R CB -0.298 29.958 30.300 -0.074 0.000 0.856 256 R HN 0.303 nan 8.270 nan 0.000 0.436 257 I N -0.047 120.421 120.570 -0.170 0.000 2.233 257 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 257 I C 2.760 178.733 176.117 -0.241 0.000 1.093 257 I CA 0.962 62.123 61.300 -0.232 0.000 1.380 257 I CB -0.337 37.455 38.000 -0.347 0.000 1.067 257 I HN 0.248 nan 8.210 nan 0.000 0.413 258 R N 1.063 121.424 120.500 -0.231 0.000 2.096 258 R HA -0.263 4.077 4.340 -0.000 0.000 0.240 258 R C 2.210 178.414 176.300 -0.160 0.000 1.139 258 R CA 2.141 58.122 56.100 -0.198 0.000 0.952 258 R CB -0.247 29.961 30.300 -0.153 0.000 0.854 258 R HN 0.365 nan 8.270 nan 0.000 0.436 259 E N -0.542 119.581 120.200 -0.128 0.000 2.077 259 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 259 E C 1.784 178.322 176.600 -0.104 0.000 0.989 259 E CA 1.088 57.427 56.400 -0.101 0.000 0.800 259 E CB -0.074 29.580 29.700 -0.077 0.000 0.746 259 E HN 0.489 nan 8.360 nan 0.000 0.452 260 A N 0.986 123.739 122.820 -0.112 0.000 1.933 260 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 260 A C 2.101 179.623 177.584 -0.104 0.000 1.175 260 A CA 1.033 53.013 52.037 -0.095 0.000 0.628 260 A CB -0.443 18.493 19.000 -0.106 0.000 0.814 260 A HN 0.290 nan 8.150 nan 0.000 0.444 261 I N -0.914 119.553 120.570 -0.173 0.000 2.286 261 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 261 I C 2.514 178.441 176.117 -0.317 0.000 1.104 261 I CA 1.540 62.680 61.300 -0.266 0.000 1.397 261 I CB -0.632 37.160 38.000 -0.347 0.000 1.072 261 I HN 0.539 nan 8.210 nan 0.000 0.417 262 E N 1.879 121.944 120.200 -0.226 0.000 2.110 262 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 262 E C 2.172 178.701 176.600 -0.118 0.000 0.988 262 E CA 1.841 58.138 56.400 -0.172 0.000 0.804 262 E CB 0.093 29.725 29.700 -0.114 0.000 0.745 262 E HN 0.424 nan 8.360 nan 0.000 0.458 263 K N 0.447 120.794 120.400 -0.088 0.000 2.487 263 K HA 0.127 4.447 4.320 -0.000 0.000 0.192 263 K C 0.855 177.437 176.600 -0.031 0.000 1.027 263 K CA 0.473 56.730 56.287 -0.050 0.000 1.054 263 K CB 0.100 32.578 32.500 -0.037 0.000 0.824 263 K HN 0.011 nan 8.250 nan 0.000 0.510 264 S N 0.465 116.144 115.700 -0.035 0.000 2.603 264 S HA 0.466 4.936 4.470 -0.000 0.000 0.268 264 S C -0.033 174.552 174.600 -0.024 0.000 1.317 264 S CA -0.184 58.026 58.200 0.017 0.000 1.012 264 S CB 1.348 64.650 63.200 0.170 0.000 0.926 264 S HN 0.447 nan 8.310 nan 0.000 0.539 265 T N 1.787 116.301 114.554 -0.067 0.000 3.050 265 T HA 0.263 4.613 4.350 -0.000 0.000 0.310 265 T C -0.831 173.783 174.700 -0.144 0.000 0.978 265 T CA -0.412 61.648 62.100 -0.067 0.000 1.013 265 T CB 0.976 69.813 68.868 -0.053 0.000 1.000 265 T HN 0.304 nan 8.240 nan 0.000 0.447 266 V N 3.673 123.515 119.914 -0.121 0.000 2.356 266 V HA 0.474 4.594 4.120 -0.000 0.000 0.258 266 V C 1.070 177.085 176.094 -0.132 0.000 1.065 266 V CA -0.332 61.861 62.300 -0.177 0.000 0.935 266 V CB 0.289 32.025 31.823 -0.145 0.000 1.061 266 V HN 1.120 nan 8.190 nan 0.000 0.484 267 S N 4.412 120.044 115.700 -0.113 0.000 2.437 267 S HA 0.613 5.083 4.470 -0.000 0.000 0.304 267 S C 0.557 175.117 174.600 -0.066 0.000 1.167 267 S CA 0.438 58.593 58.200 -0.075 0.000 1.106 267 S CB -0.184 62.983 63.200 -0.055 0.000 1.099 267 S HN 0.953 nan 8.310 nan 0.000 0.524 268 T N 0.199 114.712 114.554 -0.068 0.000 2.940 268 T HA 0.784 5.134 4.350 -0.000 0.000 0.288 268 T C 1.341 176.025 174.700 -0.026 0.000 1.045 268 T CA 0.047 62.115 62.100 -0.052 0.000 1.018 268 T CB 0.163 68.988 68.868 -0.072 0.000 1.151 268 T HN 0.750 nan 8.240 nan 0.000 0.529 269 S N -0.436 115.253 115.700 -0.020 0.000 2.515 269 S HA 0.381 4.851 4.470 -0.000 0.000 0.231 269 S C 2.141 176.747 174.600 0.009 0.000 0.987 269 S CA 1.672 59.866 58.200 -0.009 0.000 0.936 269 S CB -0.366 62.824 63.200 -0.017 0.000 0.766 269 S HN 1.125 nan 8.310 nan 0.000 0.528 270 A N -0.097 122.741 122.820 0.030 0.000 2.044 270 A HA 0.602 4.921 4.320 -0.000 0.000 0.213 270 A C 1.220 178.893 177.584 0.148 0.000 1.169 270 A CA 0.921 53.011 52.037 0.088 0.000 0.724 270 A CB -0.086 19.000 19.000 0.143 0.000 0.840 270 A HN 1.470 nan 8.150 nan 0.000 0.463 271 G N -1.164 107.692 108.800 0.094 0.000 2.321 271 G HA2 0.378 4.338 3.960 -0.000 0.000 0.298 271 G HA3 0.378 4.338 3.960 -0.000 0.000 0.298 271 G C -2.351 172.526 174.900 -0.039 0.000 1.385 271 G CA -0.689 44.460 45.100 0.082 0.000 0.856 271 G HN -0.097 nan 8.290 nan 0.000 0.584 272 D N 0.600 120.978 120.400 -0.037 0.000 2.347 272 D HA 0.520 5.160 4.640 -0.000 0.000 0.235 272 D C 0.518 176.737 176.300 -0.135 0.000 1.149 272 D CA 0.150 54.103 54.000 -0.077 0.000 0.850 272 D CB 0.830 41.608 40.800 -0.036 0.000 1.061 272 D HN 0.423 nan 8.370 nan 0.000 0.487 273 I N 2.087 122.536 120.570 -0.202 0.000 2.437 273 I HA 0.292 4.462 4.170 -0.000 0.000 0.298 273 I C 0.353 176.451 176.117 -0.032 0.000 0.984 273 I CA -0.715 60.446 61.300 -0.232 0.000 1.214 273 I CB 1.263 39.040 38.000 -0.373 0.000 1.365 273 I HN 0.028 nan 8.210 nan 0.000 0.469 274 Q N 4.947 124.766 119.800 0.030 0.000 2.356 274 Q HA 0.560 4.900 4.340 -0.000 0.000 0.270 274 Q C -1.593 174.541 176.000 0.223 0.000 1.058 274 Q CA -0.729 55.140 55.803 0.109 0.000 0.802 274 Q CB 2.834 31.593 28.738 0.034 0.000 1.303 274 Q HN 0.585 nan 8.270 nan 0.000 0.444 275 Y N -1.712 118.606 120.300 0.030 0.000 2.744 275 Y HA 0.835 5.385 4.550 -0.000 0.000 0.330 275 Y C -0.847 175.101 175.900 0.081 0.000 1.263 275 Y CA -1.014 57.134 58.100 0.080 0.000 1.065 275 Y CB 0.969 39.493 38.460 0.106 0.000 1.306 275 Y HN 0.598 nan 8.280 nan 0.000 0.459 276 T N -0.823 113.771 114.554 0.067 0.000 2.812 276 T HA 0.795 5.145 4.350 -0.000 0.000 0.294 276 T C -1.055 173.694 174.700 0.081 0.000 1.159 276 T CA -0.309 61.753 62.100 -0.063 0.000 1.008 276 T CB 1.220 70.086 68.868 -0.003 0.000 1.289 276 T HN 1.556 nan 8.240 nan 0.000 0.514 277 V N -1.763 118.162 119.914 0.018 0.000 2.962 277 V HA 0.907 5.027 4.120 -0.000 0.000 0.313 277 V C -0.284 175.836 176.094 0.042 0.000 1.099 277 V CA -0.772 61.585 62.300 0.095 0.000 0.971 277 V CB 1.515 33.404 31.823 0.110 0.000 1.028 277 V HN 1.082 nan 8.190 nan 0.000 0.430 281 I N 1.084 121.686 120.570 0.054 0.000 2.474 281 I HA 0.726 4.896 4.170 -0.000 0.000 0.294 281 I C 0.223 176.390 176.117 0.084 0.000 1.005 281 I CA -1.006 60.334 61.300 0.065 0.000 1.113 281 I CB 2.357 40.392 38.000 0.058 0.000 1.289 281 I HN 0.723 nan 8.210 nan 0.000 0.436 282 A N 5.809 128.703 122.820 0.122 0.000 2.411 282 A HA 0.447 4.766 4.320 -0.000 0.000 0.285 282 A C -0.735 177.045 177.584 0.326 0.000 1.129 282 A CA -0.495 51.658 52.037 0.193 0.000 0.736 282 A CB 1.246 20.370 19.000 0.207 0.000 1.186 282 A HN 0.726 nan 8.150 nan 0.000 0.445 283 Q N 1.989 121.911 119.800 0.203 0.000 2.327 283 Q HA 0.455 4.795 4.340 -0.000 0.000 0.254 283 Q C -0.718 175.293 176.000 0.019 0.000 0.952 283 Q CA -0.580 55.315 55.803 0.152 0.000 0.884 283 Q CB 0.844 29.621 28.738 0.065 0.000 1.224 283 Q HN 0.735 nan 8.270 nan 0.000 0.422 284 L N 4.303 125.354 121.223 -0.286 0.000 2.360 284 L HA 0.272 4.612 4.340 -0.000 0.000 0.276 284 L C -0.185 176.209 176.870 -0.793 0.000 1.121 284 L CA 0.752 55.034 54.840 -0.930 0.000 0.845 284 L CB 0.916 41.856 42.059 -1.865 0.000 1.143 284 L HN 0.900 nan 8.230 nan 0.000 0.452 285 T N 0.194 114.433 114.554 -0.525 0.000 2.841 285 T HA 0.413 4.763 4.350 -0.000 0.000 0.276 285 T C 0.669 175.322 174.700 -0.078 0.000 1.003 285 T CA -0.536 61.448 62.100 -0.193 0.000 0.995 285 T CB 0.768 69.603 68.868 -0.055 0.000 1.260 285 T HN 0.634 nan 8.240 nan 0.000 0.581 286 E N -0.142 120.140 120.200 0.136 0.000 2.482 286 E HA -0.009 4.341 4.350 -0.000 0.000 0.196 286 E C 1.662 178.318 176.600 0.093 0.000 1.047 286 E CA 0.619 57.123 56.400 0.174 0.000 0.869 286 E CB -0.194 29.573 29.700 0.112 0.000 0.836 286 E HN 0.651 nan 8.360 nan 0.000 0.520 287 T N 1.322 115.906 114.554 0.051 0.000 2.701 287 T HA -0.059 4.291 4.350 -0.000 0.000 0.263 287 T C -1.668 173.073 174.700 0.069 0.000 1.040 287 T CA 0.428 62.558 62.100 0.049 0.000 1.147 287 T CB -1.147 67.741 68.868 0.032 0.000 0.865 287 T HN 0.099 nan 8.240 nan 0.000 0.426 288 P HA 0.066 nan 4.420 nan 0.000 0.262 288 P C 0.232 177.638 177.300 0.176 0.000 1.182 288 P CA 0.482 63.644 63.100 0.103 0.000 0.761 288 P CB 0.286 32.058 31.700 0.120 0.000 0.795 289 E N 1.712 121.970 120.200 0.097 0.000 2.478 289 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 289 E C 0.202 176.849 176.600 0.078 0.000 1.045 289 E CA 0.301 56.778 56.400 0.128 0.000 0.868 289 E CB -0.093 29.644 29.700 0.063 0.000 0.885 289 E HN 0.593 nan 8.360 nan 0.000 0.505 290 N N -0.789 117.791 118.700 -0.199 0.000 3.046 290 N HA 0.048 4.788 4.740 -0.000 0.000 0.243 290 N C -0.554 174.430 175.510 -0.877 0.000 1.452 290 N CA -0.947 51.770 53.050 -0.555 0.000 0.882 290 N CB 0.190 38.535 38.487 -0.236 0.000 1.425 290 N HN -0.044 nan 8.380 nan 0.000 0.517 297 K N 0.921 121.344 120.400 0.038 0.000 2.097 297 K HA 0.068 4.388 4.320 -0.000 0.000 0.206 297 K C 1.797 178.427 176.600 0.051 0.000 1.049 297 K CA 1.446 57.773 56.287 0.066 0.000 0.933 297 K CB -0.277 32.302 32.500 0.130 0.000 0.717 297 K HN 0.379 nan 8.250 nan 0.000 0.442 298 A N 1.338 124.167 122.820 0.016 0.000 1.930 298 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 298 A C 2.009 179.593 177.584 -0.001 0.000 1.175 298 A CA 1.934 53.969 52.037 -0.003 0.000 0.627 298 A CB -0.525 18.427 19.000 -0.079 0.000 0.815 298 A HN 0.341 nan 8.150 nan 0.000 0.443 299 D N -0.424 119.959 120.400 -0.029 0.000 2.144 299 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 299 D C 1.869 178.195 176.300 0.043 0.000 0.978 299 D CA 1.518 55.508 54.000 -0.017 0.000 0.833 299 D CB -0.113 40.654 40.800 -0.055 0.000 0.961 299 D HN 0.616 nan 8.370 nan 0.000 0.470 300 E N -0.234 119.991 120.200 0.042 0.000 2.106 300 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 300 E C 2.109 178.777 176.600 0.112 0.000 0.984 300 E CA 0.878 57.325 56.400 0.078 0.000 0.806 300 E CB -0.117 29.614 29.700 0.052 0.000 0.750 300 E HN 0.350 nan 8.360 nan 0.000 0.458 301 A N 1.226 124.093 122.820 0.079 0.000 1.930 301 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 301 A C 2.150 179.778 177.584 0.073 0.000 1.175 301 A CA 0.906 52.985 52.037 0.070 0.000 0.627 301 A CB -0.435 18.600 19.000 0.058 0.000 0.815 301 A HN 0.232 nan 8.150 nan 0.000 0.443 302 L N -1.676 119.597 121.223 0.082 0.000 2.046 302 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 302 L C 2.239 179.170 176.870 0.102 0.000 1.077 302 L CA 2.255 57.146 54.840 0.085 0.000 0.747 302 L CB -1.029 41.080 42.059 0.083 0.000 0.896 302 L HN 0.478 nan 8.230 nan 0.000 0.432 303 Y N 0.573 120.880 120.300 0.012 0.000 2.224 303 Y HA -0.240 4.310 4.550 -0.000 0.000 0.289 303 Y C 2.441 178.349 175.900 0.014 0.000 1.146 303 Y CA 2.038 60.145 58.100 0.012 0.000 1.182 303 Y CB -0.166 38.300 38.460 0.010 0.000 0.983 303 Y HN 0.234 nan 8.280 nan 0.000 0.524 304 K N -0.465 119.958 120.400 0.039 0.000 2.097 304 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 304 K C 2.334 178.891 176.600 -0.072 0.000 1.049 304 K CA 1.069 57.338 56.287 -0.030 0.000 0.933 304 K CB -0.355 32.166 32.500 0.034 0.000 0.717 304 K HN 0.355 nan 8.250 nan 0.000 0.442 305 A N 1.999 124.796 122.820 -0.038 0.000 1.902 305 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 305 A C 1.870 179.409 177.584 -0.074 0.000 1.181 305 A CA 1.482 53.497 52.037 -0.037 0.000 0.623 305 A CB -0.239 18.758 19.000 -0.006 0.000 0.818 305 A HN 0.185 nan 8.150 nan 0.000 0.443 306 K N -0.578 119.752 120.400 -0.118 0.000 2.025 306 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 306 K C 1.790 178.272 176.600 -0.197 0.000 1.049 306 K CA 1.220 57.416 56.287 -0.153 0.000 0.933 306 K CB -0.139 32.257 32.500 -0.173 0.000 0.714 306 K HN 0.356 nan 8.250 nan 0.000 0.438 307 E N 0.584 120.597 120.200 -0.311 0.000 2.274 307 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 307 E C 1.677 178.199 176.600 -0.131 0.000 0.996 307 E CA 0.629 56.868 56.400 -0.268 0.000 0.840 307 E CB 0.092 29.558 29.700 -0.391 0.000 0.772 307 E HN 0.052 nan 8.360 nan 0.000 0.491 308 S N -1.251 114.387 115.700 -0.103 0.000 2.593 308 S HA 0.172 4.641 4.470 -0.000 0.000 0.217 308 S C 1.156 175.736 174.600 -0.034 0.000 0.966 308 S CA 0.788 58.956 58.200 -0.053 0.000 0.914 308 S CB 0.108 63.284 63.200 -0.040 0.000 0.776 308 S HN 0.420 nan 8.310 nan 0.000 0.523 309 G N 0.625 109.404 108.800 -0.035 0.000 2.551 309 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.186 309 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.186 309 G C 0.158 175.056 174.900 -0.003 0.000 1.002 309 G CA -0.265 44.829 45.100 -0.010 0.000 0.723 309 G HN 0.492 nan 8.290 nan 0.000 0.481 310 R N -1.342 119.142 120.500 -0.026 0.000 3.876 310 R HA -0.205 4.135 4.340 -0.000 0.000 0.488 310 R C 0.515 176.809 176.300 -0.010 0.000 0.241 310 R CA 0.672 56.755 56.100 -0.028 0.000 1.529 310 R CB -1.121 29.154 30.300 -0.040 0.000 1.077 310 R HN 1.405 nan 8.270 nan 0.000 0.529 311 N N 0.771 119.465 118.700 -0.010 0.000 2.705 311 N HA -0.233 4.507 4.740 -0.000 0.000 0.255 311 N C -1.447 174.047 175.510 -0.027 0.000 1.008 311 N CA 2.329 55.369 53.050 -0.016 0.000 0.742 311 N CB -0.593 37.892 38.487 -0.002 0.000 0.906 311 N HN 0.502 nan 8.380 nan 0.000 0.541 312 K N -2.871 117.512 120.400 -0.029 0.000 2.578 312 K HA 0.686 5.006 4.320 -0.000 0.000 0.287 312 K C -1.286 175.296 176.600 -0.030 0.000 1.010 312 K CA -1.131 55.138 56.287 -0.030 0.000 0.889 312 K CB 1.171 33.658 32.500 -0.021 0.000 1.514 312 K HN -0.117 nan 8.250 nan 0.000 0.424 313 V N 1.237 121.133 119.914 -0.030 0.000 2.495 313 V HA 0.503 4.623 4.120 -0.000 0.000 0.298 313 V C -0.846 175.243 176.094 -0.007 0.000 1.031 313 V CA -0.831 61.455 62.300 -0.024 0.000 0.871 313 V CB 1.556 33.357 31.823 -0.036 0.000 0.988 313 V HN 0.560 nan 8.190 nan 0.000 0.432 314 V N 5.068 124.986 119.914 0.006 0.000 2.540 314 V HA 0.486 4.606 4.120 -0.000 0.000 0.302 314 V C -0.259 175.850 176.094 0.026 0.000 1.035 314 V CA -0.621 61.687 62.300 0.014 0.000 0.873 314 V CB 2.299 34.133 31.823 0.017 0.000 0.992 314 V HN 0.631 nan 8.190 nan 0.000 0.428 315 V N 3.524 123.454 119.914 0.027 0.000 2.439 315 V HA 0.358 4.478 4.120 -0.000 0.000 0.282 315 V C 0.607 176.726 176.094 0.043 0.000 1.039 315 V CA -0.238 62.084 62.300 0.037 0.000 0.913 315 V CB 1.893 33.736 31.823 0.033 0.000 0.983 315 V HN 0.927 nan 8.190 nan 0.000 0.460 316 S N 3.930 119.663 115.700 0.055 0.000 2.533 316 S HA 0.588 5.058 4.470 -0.000 0.000 0.282 316 S C -0.057 174.573 174.600 0.050 0.000 1.304 316 S CA -0.124 58.110 58.200 0.057 0.000 1.063 316 S CB 0.293 63.536 63.200 0.073 0.000 0.881 316 S HN 0.950 nan 8.310 nan 0.000 0.493 317 L N 0.000 121.249 121.223 0.043 0.000 2.949 317 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 317 L CA 0.000 54.862 54.840 0.036 0.000 0.813 317 L CB 0.000 42.077 42.059 0.031 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502