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 1m5x_1_B DATA FIRST_RESID 206 DATA SEQUENCE TLQPTEAAYI AGFLDGDGSI YAKLIPRPDY KDIKYQVSLA ISFIQRKDKF DATA SEQUENCE PYLQDIYDQL GKRGNLRKDR GDGIADYTII GSTHLSIILP DLVPYLRIKK DATA SEQUENCE KQANRILHII NLYPQAQKNP SKFLDLVKIV DDVQNLNKRA DELKSTNYDR DATA SEQUENCE LLEEFLKAGK I 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 206 T HA 0.000 nan 4.350 nan 0.000 0.228 206 T C 0.000 174.706 174.700 0.010 0.000 1.109 206 T CA 0.000 62.105 62.100 0.008 0.000 1.349 206 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 207 L N 3.393 124.631 121.223 0.025 0.000 2.255 207 L HA 0.531 4.871 4.340 -0.000 0.000 0.289 207 L C 0.345 177.241 176.870 0.042 0.000 1.046 207 L CA -0.731 54.129 54.840 0.035 0.000 0.816 207 L CB 1.323 43.417 42.059 0.058 0.000 1.197 207 L HN 0.266 nan 8.230 nan 0.000 0.427 208 Q N 4.240 124.055 119.800 0.024 0.000 2.394 208 Q HA 0.098 4.438 4.340 -0.000 0.000 0.248 208 Q C -1.566 174.450 176.000 0.026 0.000 0.992 208 Q CA -1.492 54.323 55.803 0.021 0.000 0.888 208 Q CB 0.917 29.652 28.738 -0.005 0.000 1.257 208 Q HN 0.369 nan 8.270 nan 0.000 0.462 209 P HA -0.220 nan 4.420 nan 0.000 0.216 209 P C 1.361 178.546 177.300 -0.192 0.000 1.157 209 P CA 2.348 65.450 63.100 0.003 0.000 0.880 209 P CB 0.004 31.728 31.700 0.041 0.000 0.791 210 T N -3.626 110.852 114.554 -0.126 0.000 2.995 210 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 210 T C 1.622 176.285 174.700 -0.063 0.000 1.091 210 T CA 0.968 62.990 62.100 -0.129 0.000 1.128 210 T CB -0.723 68.103 68.868 -0.070 0.000 0.891 210 T HN 0.216 nan 8.240 nan 0.000 0.492 211 E N 1.362 121.542 120.200 -0.034 0.000 2.072 211 E HA 0.099 4.449 4.350 -0.000 0.000 0.190 211 E C 2.641 179.284 176.600 0.073 0.000 0.982 211 E CA 0.925 57.333 56.400 0.014 0.000 0.803 211 E CB -0.285 29.416 29.700 0.002 0.000 0.755 211 E HN 0.666 nan 8.360 nan 0.000 0.453 212 A N 1.472 124.321 122.820 0.048 0.000 1.930 212 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 212 A C 2.364 179.992 177.584 0.074 0.000 1.175 212 A CA 1.509 53.625 52.037 0.132 0.000 0.627 212 A CB -0.517 18.641 19.000 0.264 0.000 0.815 212 A HN 0.275 nan 8.150 nan 0.000 0.443 213 A N -1.341 121.316 122.820 -0.272 0.000 1.898 213 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 213 A C 2.130 179.695 177.584 -0.031 0.000 1.181 213 A CA 1.623 53.450 52.037 -0.351 0.000 0.620 213 A CB -0.836 17.781 19.000 -0.639 0.000 0.819 213 A HN 0.736 nan 8.150 nan 0.000 0.442 214 Y N 0.636 120.895 120.300 -0.067 0.000 2.114 214 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 214 Y C 2.030 177.997 175.900 0.111 0.000 1.143 214 Y CA 1.967 60.070 58.100 0.005 0.000 1.135 214 Y CB -0.307 38.134 38.460 -0.031 0.000 0.980 214 Y HN 0.262 nan 8.280 nan 0.000 0.499 215 I N 0.343 121.079 120.570 0.275 0.000 2.208 215 I HA -0.385 3.785 4.170 -0.000 0.000 0.245 215 I C 2.703 178.989 176.117 0.283 0.000 1.097 215 I CA 1.337 62.831 61.300 0.323 0.000 1.363 215 I CB -0.878 37.316 38.000 0.322 0.000 1.051 215 I HN 0.400 nan 8.210 nan 0.000 0.413 216 A N 0.982 123.921 122.820 0.198 0.000 1.883 216 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 216 A C 2.452 180.085 177.584 0.082 0.000 1.186 216 A CA 2.034 54.167 52.037 0.159 0.000 0.624 216 A CB -1.455 17.668 19.000 0.204 0.000 0.822 216 A HN 0.473 nan 8.150 nan 0.000 0.444 217 G N -1.520 107.293 108.800 0.021 0.000 2.418 217 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 217 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 217 G C 1.441 176.327 174.900 -0.023 0.000 1.158 217 G CA 1.136 46.217 45.100 -0.033 0.000 0.771 217 G HN 0.430 nan 8.290 nan 0.000 0.545 218 F N 1.002 120.812 119.950 -0.232 0.000 2.102 218 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 218 F C 2.309 178.137 175.800 0.046 0.000 1.105 218 F CA 1.028 58.948 58.000 -0.134 0.000 1.239 218 F CB -0.499 38.409 39.000 -0.154 0.000 0.991 218 F HN 0.112 nan 8.300 nan 0.000 0.474 219 L N 0.589 121.854 121.223 0.069 0.000 2.042 219 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 219 L C 1.897 178.642 176.870 -0.208 0.000 1.076 219 L CA 2.083 56.812 54.840 -0.185 0.000 0.749 219 L CB -1.219 40.746 42.059 -0.156 0.000 0.893 219 L HN 0.019 nan 8.230 nan 0.000 0.432 220 D N -0.517 119.817 120.400 -0.109 0.000 2.218 220 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 220 D C 1.925 178.154 176.300 -0.117 0.000 0.976 220 D CA 1.226 55.170 54.000 -0.094 0.000 0.853 220 D CB -0.260 40.513 40.800 -0.046 0.000 0.939 220 D HN 0.537 nan 8.370 nan 0.000 0.481 221 G N 0.118 108.827 108.800 -0.152 0.000 2.624 221 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 221 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.216 221 G C 0.843 175.609 174.900 -0.223 0.000 1.274 221 G CA 0.244 45.250 45.100 -0.157 0.000 0.856 221 G HN 0.067 nan 8.290 nan 0.000 0.555 222 D N 0.778 120.934 120.400 -0.407 0.000 2.427 222 D HA 0.290 4.930 4.640 -0.000 0.000 0.224 222 D C 1.008 177.101 176.300 -0.345 0.000 1.157 222 D CA 0.049 53.830 54.000 -0.365 0.000 0.828 222 D CB 0.644 41.193 40.800 -0.418 0.000 0.974 222 D HN 0.268 nan 8.370 nan 0.000 0.498 223 G N -0.623 107.957 108.800 -0.367 0.000 2.753 223 G HA2 0.538 4.498 3.960 -0.000 0.000 0.285 223 G HA3 0.538 4.498 3.960 -0.000 0.000 0.285 223 G C -0.804 173.941 174.900 -0.258 0.000 1.344 223 G CA -0.467 44.387 45.100 -0.409 0.000 1.050 223 G HN 0.035 nan 8.290 nan 0.000 0.532 224 S N -1.364 114.188 115.700 -0.246 0.000 2.543 224 S HA 0.587 5.057 4.470 -0.000 0.000 0.271 224 S C -1.379 173.178 174.600 -0.072 0.000 1.148 224 S CA -0.654 57.502 58.200 -0.073 0.000 0.914 224 S CB 1.004 64.244 63.200 0.066 0.000 1.096 224 S HN 0.456 nan 8.310 nan 0.000 0.471 225 I N 5.665 126.214 120.570 -0.035 0.000 2.439 225 I HA 0.477 4.647 4.170 -0.000 0.000 0.283 225 I C -1.164 174.945 176.117 -0.012 0.000 1.023 225 I CA -0.709 60.518 61.300 -0.122 0.000 1.100 225 I CB 1.224 39.149 38.000 -0.124 0.000 1.238 225 I HN 0.758 nan 8.210 nan 0.000 0.445 226 Y N 4.619 124.869 120.300 -0.084 0.000 2.615 226 Y HA 0.930 5.480 4.550 -0.000 0.000 0.341 226 Y C -1.046 174.819 175.900 -0.059 0.000 1.089 226 Y CA -1.329 56.731 58.100 -0.066 0.000 1.049 226 Y CB 1.460 39.884 38.460 -0.059 0.000 1.296 226 Y HN 0.469 nan 8.280 nan 0.000 0.470 227 A N 2.027 124.924 122.820 0.128 0.000 2.435 227 A HA 0.895 5.215 4.320 -0.000 0.000 0.304 227 A C -1.286 176.367 177.584 0.115 0.000 1.064 227 A CA -0.833 51.232 52.037 0.047 0.000 0.727 227 A CB 1.848 20.831 19.000 -0.030 0.000 1.284 227 A HN 0.993 nan 8.150 nan 0.000 0.415 228 K N 1.026 121.480 120.400 0.091 0.000 2.548 228 K HA 0.713 5.033 4.320 -0.000 0.000 0.282 228 K C -1.891 174.755 176.600 0.076 0.000 1.006 228 K CA -0.855 55.483 56.287 0.084 0.000 0.892 228 K CB 1.231 33.798 32.500 0.113 0.000 1.499 228 K HN 0.472 nan 8.250 nan 0.000 0.433 229 L N 2.337 123.609 121.223 0.082 0.000 2.282 229 L HA 0.486 4.826 4.340 -0.000 0.000 0.288 229 L C -0.514 176.461 176.870 0.175 0.000 1.033 229 L CA -0.965 53.958 54.840 0.138 0.000 0.807 229 L CB 1.109 43.212 42.059 0.073 0.000 1.209 229 L HN 0.491 nan 8.230 nan 0.000 0.423 230 I N 5.108 125.792 120.570 0.190 0.000 2.330 230 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 230 I C -2.217 173.940 176.117 0.066 0.000 1.001 230 I CA -2.124 59.243 61.300 0.112 0.000 1.193 230 I CB 1.829 39.860 38.000 0.052 0.000 1.345 230 I HN 0.260 nan 8.210 nan 0.000 0.461 231 P HA 0.103 nan 4.420 nan 0.000 0.267 231 P C -0.826 176.252 177.300 -0.370 0.000 1.205 231 P CA -0.223 62.692 63.100 -0.308 0.000 0.765 231 P CB 0.450 32.044 31.700 -0.177 0.000 0.828 232 R N 5.270 125.425 120.500 -0.574 0.000 2.363 232 R HA 0.237 4.577 4.340 -0.000 0.000 0.297 232 R C -2.100 174.013 176.300 -0.311 0.000 1.208 232 R CA -1.998 53.777 56.100 -0.541 0.000 1.121 232 R CB 0.688 30.182 30.300 -1.344 0.000 1.124 232 R HN 0.327 nan 8.270 nan 0.000 0.561 233 P HA -0.194 nan 4.420 nan 0.000 0.217 233 P C 0.529 177.816 177.300 -0.021 0.000 1.151 233 P CA 1.434 64.477 63.100 -0.096 0.000 0.849 233 P CB 0.310 31.971 31.700 -0.064 0.000 0.787 234 D N -3.441 116.984 120.400 0.042 0.000 2.340 234 D HA -0.057 4.583 4.640 -0.000 0.000 0.217 234 D C 0.271 176.693 176.300 0.203 0.000 1.081 234 D CA -0.372 53.688 54.000 0.101 0.000 0.842 234 D CB -1.072 39.784 40.800 0.094 0.000 0.934 234 D HN 0.217 nan 8.370 nan 0.000 0.511 235 Y N 0.830 121.102 120.300 -0.046 0.000 2.299 235 Y HA 0.197 4.747 4.550 -0.000 0.000 0.335 235 Y C 1.809 177.682 175.900 -0.045 0.000 1.287 235 Y CA -0.608 57.469 58.100 -0.038 0.000 1.424 235 Y CB 1.328 39.763 38.460 -0.042 0.000 1.326 235 Y HN -0.283 nan 8.280 nan 0.000 0.567 236 K N 0.088 120.525 120.400 0.062 0.000 2.350 236 K HA -0.028 4.292 4.320 -0.000 0.000 0.196 236 K C 0.426 177.019 176.600 -0.011 0.000 1.084 236 K CA 0.691 56.981 56.287 0.006 0.000 0.967 236 K CB 0.260 32.739 32.500 -0.035 0.000 0.950 236 K HN 0.585 nan 8.250 nan 0.000 0.512 237 D N 0.444 120.831 120.400 -0.022 0.000 2.943 237 D HA 0.114 4.754 4.640 -0.000 0.000 0.282 237 D C 0.107 176.372 176.300 -0.059 0.000 1.148 237 D CA 0.289 54.252 54.000 -0.062 0.000 1.006 237 D CB 0.555 41.296 40.800 -0.098 0.000 1.168 237 D HN -0.094 nan 8.370 nan 0.000 0.450 238 I N 1.713 122.257 120.570 -0.042 0.000 2.304 238 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 238 I C 0.338 176.517 176.117 0.103 0.000 1.018 238 I CA -0.375 60.915 61.300 -0.017 0.000 1.260 238 I CB 1.588 39.436 38.000 -0.254 0.000 1.390 238 I HN -0.132 nan 8.210 nan 0.000 0.475 239 K N 6.519 126.952 120.400 0.055 0.000 3.100 239 K HA 0.260 4.580 4.320 -0.000 0.000 0.256 239 K C -1.343 174.891 176.600 -0.610 0.000 1.146 239 K CA 0.072 56.239 56.287 -0.200 0.000 1.233 239 K CB -0.126 32.208 32.500 -0.277 0.000 1.226 239 K HN 0.420 nan 8.250 nan 0.000 0.442 240 Y N -0.766 119.441 120.300 -0.156 0.000 2.609 240 Y HA 0.237 4.787 4.550 -0.000 0.000 0.336 240 Y C -0.566 175.382 175.900 0.080 0.000 1.129 240 Y CA -1.176 56.861 58.100 -0.106 0.000 1.040 240 Y CB 1.768 40.255 38.460 0.044 0.000 1.310 240 Y HN -0.055 nan 8.280 nan 0.000 0.460 241 Q N 1.456 121.443 119.800 0.313 0.000 2.305 241 Q HA 0.573 4.913 4.340 -0.000 0.000 0.271 241 Q C -1.979 174.237 176.000 0.360 0.000 1.046 241 Q CA -0.809 55.266 55.803 0.453 0.000 0.798 241 Q CB 2.525 31.457 28.738 0.322 0.000 1.286 241 Q HN 0.658 nan 8.270 nan 0.000 0.435 242 V N 3.116 123.238 119.914 0.347 0.000 2.415 242 V HA 0.137 4.257 4.120 -0.000 0.000 0.267 242 V C 0.288 176.339 176.094 -0.072 0.000 1.042 242 V CA 0.174 62.507 62.300 0.056 0.000 1.000 242 V CB 0.949 32.700 31.823 -0.121 0.000 1.015 242 V HN 0.686 nan 8.190 nan 0.000 0.478 243 S N 6.265 121.962 115.700 -0.004 0.000 2.508 243 S HA 0.773 5.243 4.470 -0.000 0.000 0.284 243 S C -0.644 173.915 174.600 -0.069 0.000 1.192 243 S CA -0.583 57.607 58.200 -0.017 0.000 1.070 243 S CB 0.498 63.730 63.200 0.054 0.000 1.004 243 S HN 0.534 nan 8.310 nan 0.000 0.493 244 L N 3.136 124.287 121.223 -0.120 0.000 2.370 244 L HA 0.975 5.315 4.340 -0.000 0.000 0.266 244 L C -0.234 176.487 176.870 -0.249 0.000 1.002 244 L CA -0.824 53.903 54.840 -0.189 0.000 0.818 244 L CB 1.955 43.904 42.059 -0.183 0.000 1.325 244 L HN 0.797 nan 8.230 nan 0.000 0.418 245 A N 2.373 124.924 122.820 -0.448 0.000 2.567 245 A HA 0.806 5.126 4.320 -0.000 0.000 0.291 245 A C -1.572 175.633 177.584 -0.632 0.000 1.048 245 A CA -0.527 51.214 52.037 -0.493 0.000 0.661 245 A CB 1.554 20.260 19.000 -0.490 0.000 1.288 245 A HN 0.758 nan 8.150 nan 0.000 0.424 246 I N -1.216 119.107 120.570 -0.411 0.000 2.785 246 I HA 0.936 5.106 4.170 -0.000 0.000 0.302 246 I C -0.343 175.589 176.117 -0.308 0.000 1.069 246 I CA -0.564 60.517 61.300 -0.366 0.000 1.045 246 I CB 2.475 40.296 38.000 -0.298 0.000 1.236 246 I HN 0.998 nan 8.210 nan 0.000 0.429 247 S N 2.999 118.510 115.700 -0.315 0.000 2.579 247 S HA 0.761 5.231 4.470 -0.000 0.000 0.272 247 S C -1.294 173.091 174.600 -0.357 0.000 1.141 247 S CA -0.683 57.411 58.200 -0.177 0.000 0.843 247 S CB 1.610 64.852 63.200 0.071 0.000 1.122 247 S HN 0.553 nan 8.310 nan 0.000 0.468 248 F N 0.490 120.458 119.950 0.030 0.000 2.520 248 F HA 0.746 5.273 4.527 -0.000 0.000 0.322 248 F C -0.544 175.324 175.800 0.113 0.000 1.103 248 F CA -0.837 57.203 58.000 0.066 0.000 0.926 248 F CB 1.638 40.785 39.000 0.245 0.000 1.154 248 F HN 0.463 nan 8.300 nan 0.000 0.453 249 I N 2.243 122.929 120.570 0.192 0.000 2.608 249 I HA 0.645 4.815 4.170 -0.000 0.000 0.295 249 I C -0.771 175.452 176.117 0.177 0.000 1.049 249 I CA -0.603 60.798 61.300 0.168 0.000 1.063 249 I CB 2.140 40.186 38.000 0.076 0.000 1.248 249 I HN 0.514 nan 8.210 nan 0.000 0.424 250 Q N 2.723 122.647 119.800 0.208 0.000 2.479 250 Q HA 0.430 4.770 4.340 -0.000 0.000 0.276 250 Q C -0.971 175.142 176.000 0.187 0.000 0.989 250 Q CA -0.801 55.131 55.803 0.216 0.000 0.864 250 Q CB 1.868 30.795 28.738 0.315 0.000 1.444 250 Q HN 0.503 nan 8.270 nan 0.000 0.388 251 R N 2.683 123.275 120.500 0.154 0.000 2.504 251 R HA -0.059 4.281 4.340 -0.000 0.000 0.291 251 R C 1.249 177.640 176.300 0.153 0.000 0.974 251 R CA 0.358 56.534 56.100 0.127 0.000 1.077 251 R CB 0.559 30.922 30.300 0.105 0.000 0.926 251 R HN 0.707 nan 8.270 nan 0.000 0.407 252 K N 4.234 124.711 120.400 0.127 0.000 2.117 252 K HA -0.308 4.012 4.320 -0.000 0.000 0.215 252 K C 0.816 177.510 176.600 0.157 0.000 1.053 252 K CA 2.743 59.108 56.287 0.130 0.000 0.935 252 K CB -0.410 32.125 32.500 0.059 0.000 0.719 252 K HN 0.884 nan 8.250 nan 0.000 0.460 253 D N -0.383 120.091 120.400 0.124 0.000 2.393 253 D HA -0.156 4.484 4.640 -0.000 0.000 0.220 253 D C 0.948 177.353 176.300 0.174 0.000 0.974 253 D CA 1.222 55.296 54.000 0.124 0.000 0.931 253 D CB -0.001 40.857 40.800 0.096 0.000 0.889 253 D HN 0.329 nan 8.370 nan 0.000 0.512 254 K N -1.228 119.309 120.400 0.227 0.000 2.455 254 K HA 0.120 4.440 4.320 -0.000 0.000 0.206 254 K C 0.513 177.289 176.600 0.295 0.000 1.027 254 K CA -0.493 55.978 56.287 0.307 0.000 1.113 254 K CB 0.005 32.695 32.500 0.318 0.000 0.850 254 K HN 0.051 nan 8.250 nan 0.000 0.503 255 F N 4.042 124.052 119.950 0.100 0.000 2.115 255 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 255 F C -1.060 174.737 175.800 -0.006 0.000 1.092 255 F CA 1.417 59.450 58.000 0.054 0.000 1.245 255 F CB -0.588 38.419 39.000 0.011 0.000 0.995 255 F HN 0.046 nan 8.300 nan 0.000 0.481 256 P HA -0.242 nan 4.420 nan 0.000 0.218 256 P C 1.262 178.311 177.300 -0.418 0.000 1.146 256 P CA 1.840 64.750 63.100 -0.317 0.000 0.813 256 P CB -0.516 31.016 31.700 -0.279 0.000 0.778 257 Y N -0.316 119.880 120.300 -0.173 0.000 2.314 257 Y HA -0.049 4.501 4.550 -0.000 0.000 0.293 257 Y C 2.704 178.457 175.900 -0.245 0.000 1.129 257 Y CA 0.601 58.586 58.100 -0.192 0.000 1.201 257 Y CB -0.792 37.576 38.460 -0.154 0.000 0.999 257 Y HN -0.186 nan 8.280 nan 0.000 0.541 258 L N -0.563 120.573 121.223 -0.145 0.000 2.072 258 L HA -0.234 4.105 4.340 -0.000 0.000 0.205 258 L C 2.323 178.915 176.870 -0.464 0.000 1.079 258 L CA 1.296 55.998 54.840 -0.230 0.000 0.752 258 L CB -0.666 41.272 42.059 -0.202 0.000 0.906 258 L HN 0.237 nan 8.230 nan 0.000 0.436 259 Q N -0.001 119.408 119.800 -0.652 0.000 2.197 259 Q HA -0.233 4.107 4.340 -0.000 0.000 0.207 259 Q C 1.748 177.584 176.000 -0.274 0.000 0.984 259 Q CA 1.621 57.095 55.803 -0.549 0.000 0.869 259 Q CB -0.033 28.392 28.738 -0.521 0.000 0.906 259 Q HN 0.521 nan 8.270 nan 0.000 0.426 260 D N 0.236 120.484 120.400 -0.252 0.000 2.097 260 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 260 D C 1.868 178.078 176.300 -0.149 0.000 0.984 260 D CA 0.925 54.820 54.000 -0.175 0.000 0.826 260 D CB -0.132 40.566 40.800 -0.170 0.000 0.973 260 D HN 0.284 nan 8.370 nan 0.000 0.460 261 I N 0.435 120.902 120.570 -0.171 0.000 2.226 261 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 261 I C 2.455 178.515 176.117 -0.095 0.000 1.100 261 I CA 0.883 62.099 61.300 -0.140 0.000 1.374 261 I CB -0.342 37.513 38.000 -0.242 0.000 1.057 261 I HN -0.022 nan 8.210 nan 0.000 0.413 262 Y N 2.255 122.306 120.300 -0.415 0.000 2.114 262 Y HA -0.359 4.191 4.550 -0.000 0.000 0.282 262 Y C 2.199 177.978 175.900 -0.202 0.000 1.165 262 Y CA 2.019 59.810 58.100 -0.515 0.000 1.148 262 Y CB -0.396 37.547 38.460 -0.862 0.000 0.972 262 Y HN 0.222 nan 8.280 nan 0.000 0.504 263 D N -0.147 120.156 120.400 -0.162 0.000 2.144 263 D HA -0.182 4.458 4.640 -0.000 0.000 0.200 263 D C 1.994 178.198 176.300 -0.160 0.000 0.978 263 D CA 1.662 55.549 54.000 -0.189 0.000 0.833 263 D CB -0.395 40.356 40.800 -0.081 0.000 0.961 263 D HN 0.615 nan 8.370 nan 0.000 0.470 264 Q N -0.145 119.589 119.800 -0.110 0.000 2.364 264 Q HA 0.033 4.373 4.340 -0.000 0.000 0.207 264 Q C 1.239 177.210 176.000 -0.047 0.000 0.970 264 Q CA 0.439 56.201 55.803 -0.069 0.000 0.888 264 Q CB 0.182 28.891 28.738 -0.049 0.000 0.951 264 Q HN 0.287 nan 8.270 nan 0.000 0.469 265 L N -0.034 121.151 121.223 -0.063 0.000 2.984 265 L HA 0.312 4.652 4.340 -0.000 0.000 0.246 265 L C 0.649 177.456 176.870 -0.106 0.000 1.268 265 L CA -0.165 54.660 54.840 -0.026 0.000 1.054 265 L CB 0.084 42.186 42.059 0.073 0.000 1.393 265 L HN 0.286 nan 8.230 nan 0.000 0.532 266 G N 0.685 109.398 108.800 -0.145 0.000 2.168 266 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 266 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 266 G C 0.681 175.398 174.900 -0.305 0.000 0.997 266 G CA 0.497 45.499 45.100 -0.163 0.000 0.708 266 G HN 0.538 nan 8.290 nan 0.000 0.520 267 K N -1.815 118.220 120.400 -0.609 0.000 3.069 267 K HA -0.221 4.099 4.320 -0.000 0.000 0.267 267 K C 0.863 177.024 176.600 -0.733 0.000 1.082 267 K CA 1.427 56.947 56.287 -1.277 0.000 0.782 267 K CB -0.789 31.291 32.500 -0.699 0.000 1.230 267 K HN 0.776 nan 8.250 nan 0.000 0.488 268 R N 0.330 120.570 120.500 -0.434 0.000 2.500 268 R HA 0.556 4.896 4.340 -0.000 0.000 0.275 268 R C 0.924 177.209 176.300 -0.025 0.000 1.051 268 R CA 0.158 56.011 56.100 -0.411 0.000 1.088 268 R CB 1.228 31.107 30.300 -0.702 0.000 1.063 268 R HN 0.348 nan 8.270 nan 0.000 0.511 269 G N 1.183 109.971 108.800 -0.020 0.000 2.660 269 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.247 269 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.247 269 G C -1.328 173.840 174.900 0.447 0.000 1.328 269 G CA -0.897 44.369 45.100 0.276 0.000 0.884 269 G HN 0.688 nan 8.290 nan 0.000 0.531 270 N N -0.825 118.120 118.700 0.409 0.000 2.296 270 N HA 0.641 5.381 4.740 -0.000 0.000 0.294 270 N C -0.578 175.120 175.510 0.313 0.000 1.033 270 N CA -0.752 52.470 53.050 0.286 0.000 0.839 270 N CB 2.232 40.838 38.487 0.199 0.000 1.395 270 N HN 0.557 nan 8.380 nan 0.000 0.479 271 L N 2.048 123.338 121.223 0.112 0.000 2.295 271 L HA 0.529 4.869 4.340 -0.000 0.000 0.285 271 L C -0.034 176.967 176.870 0.218 0.000 1.035 271 L CA -0.600 54.332 54.840 0.155 0.000 0.806 271 L CB 1.081 43.098 42.059 -0.070 0.000 1.214 271 L HN 0.383 nan 8.230 nan 0.000 0.426 272 R N 2.729 123.400 120.500 0.285 0.000 2.360 272 R HA 0.280 4.620 4.340 -0.000 0.000 0.318 272 R C 0.470 176.775 176.300 0.009 0.000 0.950 272 R CA -0.698 55.472 56.100 0.116 0.000 0.837 272 R CB 1.907 32.271 30.300 0.107 0.000 1.165 272 R HN 0.451 nan 8.270 nan 0.000 0.458 273 K N 0.660 120.837 120.400 -0.373 0.000 2.211 273 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 273 K C 0.002 176.465 176.600 -0.228 0.000 1.050 273 K CA 1.133 56.991 56.287 -0.716 0.000 0.945 273 K CB 0.225 32.148 32.500 -0.962 0.000 0.732 273 K HN 0.461 nan 8.250 nan 0.000 0.451 274 D N -0.465 119.863 120.400 -0.120 0.000 2.616 274 D HA 0.127 4.767 4.640 -0.000 0.000 0.238 274 D C 0.122 176.418 176.300 -0.006 0.000 1.354 274 D CA -0.246 53.729 54.000 -0.041 0.000 0.970 274 D CB 0.947 41.714 40.800 -0.056 0.000 1.369 274 D HN -0.144 nan 8.370 nan 0.000 0.585 275 R N 1.851 122.366 120.500 0.026 0.000 2.341 275 R HA 0.151 4.491 4.340 -0.000 0.000 0.213 275 R C 1.257 177.566 176.300 0.015 0.000 1.082 275 R CA 0.752 56.870 56.100 0.031 0.000 1.017 275 R CB 0.188 30.513 30.300 0.042 0.000 0.860 275 R HN 0.590 nan 8.270 nan 0.000 0.473 276 G N 1.873 110.676 108.800 0.006 0.000 2.168 276 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.197 276 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.197 276 G C -0.121 174.781 174.900 0.004 0.000 0.997 276 G CA 0.163 45.264 45.100 0.001 0.000 0.658 276 G HN 0.502 nan 8.290 nan 0.000 0.513 277 D N -1.178 119.229 120.400 0.010 0.000 2.692 277 D HA 0.451 5.091 4.640 -0.000 0.000 0.290 277 D C 1.474 177.784 176.300 0.018 0.000 1.455 277 D CA 0.284 54.291 54.000 0.012 0.000 0.796 277 D CB -0.259 40.549 40.800 0.013 0.000 1.131 277 D HN 1.461 nan 8.370 nan 0.000 0.467 278 G N 0.350 109.160 108.800 0.017 0.000 2.179 278 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 278 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 278 G C -0.105 174.822 174.900 0.044 0.000 0.977 278 G CA 0.274 45.389 45.100 0.025 0.000 0.641 278 G HN 0.383 nan 8.290 nan 0.000 0.533 279 I N 1.381 121.981 120.570 0.049 0.000 2.354 279 I HA 0.716 4.886 4.170 -0.000 0.000 0.292 279 I C 0.687 176.862 176.117 0.097 0.000 0.989 279 I CA -0.946 60.399 61.300 0.075 0.000 1.188 279 I CB 1.054 39.092 38.000 0.063 0.000 1.342 279 I HN 0.323 nan 8.210 nan 0.000 0.457 280 A N 5.839 128.750 122.820 0.152 0.000 2.306 280 A HA 0.802 5.122 4.320 -0.000 0.000 0.330 280 A C -0.668 177.071 177.584 0.259 0.000 1.146 280 A CA -0.362 51.807 52.037 0.221 0.000 0.827 280 A CB 1.045 20.262 19.000 0.361 0.000 1.178 280 A HN 0.767 nan 8.150 nan 0.000 0.490 281 D N -1.353 119.224 120.400 0.295 0.000 2.599 281 D HA 0.442 5.082 4.640 -0.000 0.000 0.252 281 D C -1.632 174.906 176.300 0.398 0.000 1.232 281 D CA -0.398 53.787 54.000 0.308 0.000 0.819 281 D CB 0.965 41.895 40.800 0.218 0.000 1.401 281 D HN 0.418 nan 8.370 nan 0.000 0.429 282 Y N 0.331 120.785 120.300 0.257 0.000 2.327 282 Y HA 0.571 5.121 4.550 -0.000 0.000 0.325 282 Y C -1.534 174.540 175.900 0.290 0.000 0.999 282 Y CA -0.740 57.511 58.100 0.251 0.000 1.195 282 Y CB 1.754 40.355 38.460 0.235 0.000 1.132 282 Y HN 0.437 nan 8.280 nan 0.000 0.455 283 T N 7.780 122.447 114.554 0.188 0.000 2.807 283 T HA 0.604 4.954 4.350 -0.000 0.000 0.279 283 T C -0.382 174.285 174.700 -0.056 0.000 0.993 283 T CA -0.445 61.665 62.100 0.017 0.000 0.970 283 T CB 0.918 69.859 68.868 0.121 0.000 0.950 283 T HN 0.509 nan 8.240 nan 0.000 0.441 284 I N 4.084 124.563 120.570 -0.151 0.000 2.354 284 I HA 0.447 4.617 4.170 -0.000 0.000 0.286 284 I C -0.399 175.698 176.117 -0.033 0.000 1.007 284 I CA -0.625 60.625 61.300 -0.084 0.000 1.167 284 I CB 0.987 38.904 38.000 -0.137 0.000 1.320 284 I HN 0.429 nan 8.210 nan 0.000 0.458 285 I N 5.255 125.861 120.570 0.060 0.000 2.441 285 I HA 0.749 4.919 4.170 -0.000 0.000 0.295 285 I C 0.492 176.658 176.117 0.083 0.000 0.994 285 I CA -0.476 60.850 61.300 0.043 0.000 1.144 285 I CB 1.856 39.898 38.000 0.068 0.000 1.314 285 I HN 0.773 nan 8.210 nan 0.000 0.445 286 G N 3.246 112.051 108.800 0.007 0.000 2.784 286 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 286 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 286 G C 0.400 175.284 174.900 -0.027 0.000 1.156 286 G CA -0.193 44.901 45.100 -0.011 0.000 0.757 286 G HN 0.814 nan 8.290 nan 0.000 0.642 287 S N 0.218 115.885 115.700 -0.055 0.000 2.382 287 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 287 S C 2.314 176.895 174.600 -0.032 0.000 1.027 287 S CA 2.537 60.710 58.200 -0.045 0.000 0.991 287 S CB -0.536 62.639 63.200 -0.043 0.000 0.823 287 S HN 1.255 nan 8.310 nan 0.000 0.469 288 T N 1.868 116.380 114.554 -0.071 0.000 2.652 288 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 288 T C 1.743 176.396 174.700 -0.078 0.000 1.039 288 T CA 1.835 63.867 62.100 -0.114 0.000 1.153 288 T CB -0.627 68.101 68.868 -0.233 0.000 0.863 288 T HN 0.539 nan 8.240 nan 0.000 0.428 289 H N 0.833 119.909 119.070 0.011 0.000 2.363 289 H HA 0.175 4.731 4.556 -0.000 0.000 0.301 289 H C 2.339 177.669 175.328 0.003 0.000 1.074 289 H CA 0.828 56.884 56.048 0.013 0.000 1.354 289 H CB -0.579 29.196 29.762 0.022 0.000 1.397 289 H HN 0.283 nan 8.280 nan 0.000 0.516 290 L N 0.940 122.229 121.223 0.109 0.000 2.291 290 L HA -0.094 4.246 4.340 -0.000 0.000 0.214 290 L C 2.387 179.273 176.870 0.026 0.000 1.120 290 L CA 1.107 55.971 54.840 0.041 0.000 0.799 290 L CB -0.375 41.676 42.059 -0.013 0.000 0.925 290 L HN 0.253 nan 8.230 nan 0.000 0.446 291 S N -0.696 115.019 115.700 0.024 0.000 2.481 291 S HA 0.000 4.470 4.470 -0.000 0.000 0.231 291 S C 1.693 176.310 174.600 0.028 0.000 0.996 291 S CA 0.504 58.715 58.200 0.018 0.000 0.942 291 S CB -0.192 63.015 63.200 0.012 0.000 0.768 291 S HN 0.405 nan 8.310 nan 0.000 0.520 292 I N 0.317 120.915 120.570 0.046 0.000 2.947 292 I HA 0.145 4.315 4.170 -0.000 0.000 0.263 292 I C 2.182 178.331 176.117 0.053 0.000 1.130 292 I CA 0.386 61.716 61.300 0.050 0.000 1.448 292 I CB -0.121 37.920 38.000 0.068 0.000 1.222 292 I HN 0.211 nan 8.210 nan 0.000 0.453 293 I N 0.972 121.581 120.570 0.064 0.000 2.163 293 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 293 I C 2.470 178.620 176.117 0.056 0.000 1.081 293 I CA 1.566 62.906 61.300 0.066 0.000 1.353 293 I CB -0.302 37.742 38.000 0.073 0.000 1.054 293 I HN 0.164 nan 8.210 nan 0.000 0.407 294 L N 0.451 121.695 121.223 0.034 0.000 2.042 294 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 294 L C -0.260 176.618 176.870 0.013 0.000 1.076 294 L CA 1.704 56.555 54.840 0.018 0.000 0.749 294 L CB -1.996 40.059 42.059 -0.006 0.000 0.893 294 L HN 0.184 nan 8.230 nan 0.000 0.432 295 P HA -0.166 nan 4.420 nan 0.000 0.217 295 P C 0.839 178.137 177.300 -0.002 0.000 1.148 295 P CA 1.379 64.477 63.100 -0.004 0.000 0.828 295 P CB 0.006 31.707 31.700 0.002 0.000 0.783 296 D N -1.454 118.965 120.400 0.032 0.000 2.224 296 D HA -0.025 4.615 4.640 -0.000 0.000 0.205 296 D C 1.844 178.202 176.300 0.098 0.000 0.965 296 D CA 0.913 54.951 54.000 0.064 0.000 0.852 296 D CB -0.316 40.539 40.800 0.091 0.000 0.947 296 D HN 0.206 nan 8.370 nan 0.000 0.494 297 L N -0.269 121.007 121.223 0.087 0.000 2.298 297 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 297 L C 2.318 179.214 176.870 0.042 0.000 1.084 297 L CA 0.113 55.029 54.840 0.126 0.000 0.816 297 L CB -0.031 42.103 42.059 0.124 0.000 0.967 297 L HN -0.128 nan 8.230 nan 0.000 0.460 298 V N 0.942 120.842 119.914 -0.023 0.000 2.324 298 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 298 V C -0.223 175.787 176.094 -0.140 0.000 1.060 298 V CA 2.102 64.364 62.300 -0.063 0.000 1.042 298 V CB -1.562 30.223 31.823 -0.063 0.000 0.650 298 V HN 0.340 nan 8.190 nan 0.000 0.450 299 P HA -0.135 nan 4.420 nan 0.000 0.221 299 P C 0.914 177.876 177.300 -0.564 0.000 1.145 299 P CA 1.591 64.382 63.100 -0.515 0.000 0.795 299 P CB -0.091 31.119 31.700 -0.816 0.000 0.775 300 Y N -2.789 117.521 120.300 0.018 0.000 2.430 300 Y HA 0.238 4.788 4.550 -0.000 0.000 0.248 300 Y C 1.099 177.007 175.900 0.012 0.000 1.108 300 Y CA -0.724 57.388 58.100 0.020 0.000 1.264 300 Y CB -0.039 38.441 38.460 0.034 0.000 1.172 300 Y HN -0.214 nan 8.280 nan 0.000 0.520 301 L N 1.166 122.450 121.223 0.101 0.000 2.426 301 L HA 0.167 4.507 4.340 -0.000 0.000 0.271 301 L C 0.854 177.742 176.870 0.029 0.000 1.169 301 L CA 0.462 55.335 54.840 0.055 0.000 0.836 301 L CB 1.037 43.107 42.059 0.018 0.000 1.112 301 L HN 0.266 nan 8.230 nan 0.000 0.465 302 R N 2.103 122.614 120.500 0.019 0.000 2.502 302 R HA 0.252 4.592 4.340 -0.000 0.000 0.174 302 R C 1.841 178.136 176.300 -0.007 0.000 1.201 302 R CA -0.110 55.994 56.100 0.008 0.000 1.151 302 R CB -0.135 30.174 30.300 0.015 0.000 1.202 302 R HN 0.481 nan 8.270 nan 0.000 0.509 303 I N 1.894 122.456 120.570 -0.013 0.000 2.163 303 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 303 I C 1.204 177.304 176.117 -0.029 0.000 1.085 303 I CA 1.639 62.925 61.300 -0.023 0.000 1.347 303 I CB -0.138 37.844 38.000 -0.030 0.000 1.044 303 I HN 0.142 nan 8.210 nan 0.000 0.408 304 K N 0.383 120.762 120.400 -0.035 0.000 2.437 304 K HA 0.056 4.376 4.320 -0.000 0.000 0.205 304 K C 1.539 178.117 176.600 -0.037 0.000 1.026 304 K CA -0.140 56.121 56.287 -0.042 0.000 1.153 304 K CB 0.349 32.811 32.500 -0.063 0.000 0.863 304 K HN 0.161 nan 8.250 nan 0.000 0.502 305 K N 2.208 122.591 120.400 -0.028 0.000 2.032 305 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 305 K C 1.456 178.038 176.600 -0.030 0.000 1.048 305 K CA 1.550 57.820 56.287 -0.028 0.000 0.927 305 K CB 0.170 32.655 32.500 -0.024 0.000 0.712 305 K HN 0.035 nan 8.250 nan 0.000 0.441 306 K N 0.261 120.644 120.400 -0.028 0.000 2.063 306 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 306 K C 2.331 178.916 176.600 -0.024 0.000 1.048 306 K CA 1.988 58.260 56.287 -0.025 0.000 0.928 306 K CB -0.090 32.397 32.500 -0.022 0.000 0.713 306 K HN 0.181 nan 8.250 nan 0.000 0.442 307 Q N 0.190 119.973 119.800 -0.028 0.000 2.084 307 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 307 Q C 2.037 178.013 176.000 -0.040 0.000 0.978 307 Q CA 1.758 57.542 55.803 -0.031 0.000 0.844 307 Q CB -0.274 28.442 28.738 -0.035 0.000 0.898 307 Q HN 0.360 nan 8.270 nan 0.000 0.426 308 A N 1.024 123.818 122.820 -0.044 0.000 1.902 308 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 308 A C 1.827 179.391 177.584 -0.032 0.000 1.181 308 A CA 1.665 53.675 52.037 -0.046 0.000 0.623 308 A CB -0.556 18.420 19.000 -0.041 0.000 0.818 308 A HN 0.318 nan 8.150 nan 0.000 0.443 309 N N -0.498 118.185 118.700 -0.027 0.000 2.244 309 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 309 N C 1.725 177.241 175.510 0.009 0.000 1.016 309 N CA 0.827 53.865 53.050 -0.020 0.000 0.866 309 N CB -0.334 38.132 38.487 -0.035 0.000 0.980 309 N HN 0.305 nan 8.380 nan 0.000 0.430 310 R N 0.952 121.459 120.500 0.012 0.000 2.115 310 R HA 0.102 4.442 4.340 -0.000 0.000 0.230 310 R C 2.205 178.524 176.300 0.032 0.000 1.111 310 R CA 0.284 56.412 56.100 0.047 0.000 0.976 310 R CB -0.618 29.693 30.300 0.019 0.000 0.870 310 R HN 0.350 nan 8.270 nan 0.000 0.445 311 I N 0.383 120.947 120.570 -0.011 0.000 2.353 311 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 311 I C 1.826 177.932 176.117 -0.018 0.000 1.119 311 I CA 0.692 61.967 61.300 -0.042 0.000 1.417 311 I CB -0.159 37.795 38.000 -0.076 0.000 1.078 311 I HN 0.031 nan 8.210 nan 0.000 0.421 312 L N 0.152 121.379 121.223 0.006 0.000 2.083 312 L HA -0.257 4.083 4.340 -0.000 0.000 0.209 312 L C 2.489 179.408 176.870 0.081 0.000 1.083 312 L CA 1.854 56.708 54.840 0.022 0.000 0.752 312 L CB -1.319 40.746 42.059 0.010 0.000 0.899 312 L HN 0.316 nan 8.230 nan 0.000 0.433 313 H N -0.901 118.150 119.070 -0.031 0.000 2.321 313 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 313 H C 2.393 177.711 175.328 -0.016 0.000 1.087 313 H CA 1.535 57.569 56.048 -0.022 0.000 1.319 313 H CB 0.239 29.985 29.762 -0.026 0.000 1.379 313 H HN 0.244 nan 8.280 nan 0.000 0.501 314 I N 0.721 121.281 120.570 -0.015 0.000 2.208 314 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 314 I C 2.353 178.450 176.117 -0.035 0.000 1.097 314 I CA 1.115 62.356 61.300 -0.099 0.000 1.363 314 I CB -0.193 37.731 38.000 -0.126 0.000 1.051 314 I HN 0.359 nan 8.210 nan 0.000 0.413 315 I N 0.667 121.226 120.570 -0.019 0.000 2.226 315 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 315 I C 2.135 178.291 176.117 0.065 0.000 1.100 315 I CA 1.352 62.656 61.300 0.007 0.000 1.374 315 I CB -0.504 37.494 38.000 -0.004 0.000 1.057 315 I HN 0.330 nan 8.210 nan 0.000 0.413 316 N N 0.534 119.278 118.700 0.074 0.000 2.396 316 N HA -0.027 4.713 4.740 -0.000 0.000 0.180 316 N C 1.778 177.337 175.510 0.082 0.000 1.028 316 N CA 1.038 54.140 53.050 0.086 0.000 0.893 316 N CB 0.179 38.730 38.487 0.107 0.000 0.967 316 N HN 0.384 nan 8.380 nan 0.000 0.440 317 L N -1.012 120.247 121.223 0.061 0.000 2.513 317 L HA 0.037 4.377 4.340 -0.000 0.000 0.222 317 L C 1.964 178.879 176.870 0.075 0.000 1.096 317 L CA 0.042 54.900 54.840 0.030 0.000 0.857 317 L CB -0.276 41.736 42.059 -0.078 0.000 1.026 317 L HN -0.005 nan 8.230 nan 0.000 0.469 318 Y N 2.031 122.306 120.300 -0.042 0.000 2.081 318 Y HA -0.188 4.362 4.550 -0.000 0.000 0.280 318 Y C -0.261 175.654 175.900 0.024 0.000 1.163 318 Y CA 1.765 59.853 58.100 -0.020 0.000 1.135 318 Y CB -1.483 36.971 38.460 -0.011 0.000 0.970 318 Y HN 0.088 nan 8.280 nan 0.000 0.498 319 P HA -0.225 nan 4.420 nan 0.000 0.218 319 P C 1.458 178.728 177.300 -0.050 0.000 1.154 319 P CA 2.244 65.342 63.100 -0.004 0.000 0.872 319 P CB -0.017 31.705 31.700 0.037 0.000 0.790 320 Q N -1.785 117.999 119.800 -0.027 0.000 2.269 320 Q HA 0.119 4.459 4.340 -0.000 0.000 0.201 320 Q C 2.059 178.043 176.000 -0.026 0.000 0.946 320 Q CA 1.177 56.967 55.803 -0.021 0.000 0.877 320 Q CB -0.716 28.022 28.738 0.001 0.000 0.963 320 Q HN 0.198 nan 8.270 nan 0.000 0.472 321 A N 0.357 123.144 122.820 -0.055 0.000 2.072 321 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 321 A C 2.005 179.612 177.584 0.040 0.000 1.156 321 A CA 0.552 52.583 52.037 -0.009 0.000 0.701 321 A CB -0.208 18.757 19.000 -0.058 0.000 0.816 321 A HN 0.290 nan 8.150 nan 0.000 0.458 322 Q N -0.332 119.375 119.800 -0.154 0.000 2.047 322 Q HA -0.206 4.134 4.340 -0.000 0.000 0.211 322 Q C 1.365 177.371 176.000 0.010 0.000 1.005 322 Q CA 1.958 57.680 55.803 -0.134 0.000 0.866 322 Q CB -0.090 28.526 28.738 -0.203 0.000 0.938 322 Q HN 0.512 nan 8.270 nan 0.000 0.414 323 K N 0.395 120.785 120.400 -0.017 0.000 2.981 323 K HA 0.079 4.399 4.320 -0.000 0.000 0.213 323 K C -0.911 175.676 176.600 -0.021 0.000 1.154 323 K CA -0.084 56.186 56.287 -0.029 0.000 1.111 323 K CB 0.262 32.735 32.500 -0.045 0.000 0.975 323 K HN 0.038 nan 8.250 nan 0.000 0.462 324 N N 1.124 119.838 118.700 0.023 0.000 2.607 324 N HA 0.187 4.927 4.740 -0.000 0.000 0.271 324 N C -2.479 173.080 175.510 0.081 0.000 1.142 324 N CA -1.694 51.371 53.050 0.025 0.000 0.810 324 N CB 1.884 40.394 38.487 0.038 0.000 1.306 324 N HN -0.108 nan 8.380 nan 0.000 0.536 325 P HA -0.198 nan 4.420 nan 0.000 0.217 325 P C 1.474 178.919 177.300 0.243 0.000 1.158 325 P CA 1.374 64.432 63.100 -0.071 0.000 0.887 325 P CB 0.411 31.822 31.700 -0.481 0.000 0.792 326 S N -1.423 114.361 115.700 0.141 0.000 2.368 326 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 326 S C 1.883 176.596 174.600 0.189 0.000 1.030 326 S CA 1.704 60.007 58.200 0.171 0.000 0.999 326 S CB -0.542 62.717 63.200 0.098 0.000 0.844 326 S HN -0.035 nan 8.310 nan 0.000 0.459 327 K N -0.119 120.375 120.400 0.157 0.000 2.103 327 K HA 0.131 4.451 4.320 -0.000 0.000 0.204 327 K C 1.682 178.377 176.600 0.159 0.000 1.052 327 K CA 1.109 57.469 56.287 0.122 0.000 0.945 327 K CB -0.472 32.074 32.500 0.076 0.000 0.722 327 K HN 0.445 nan 8.250 nan 0.000 0.443 328 F N 1.038 121.060 119.950 0.119 0.000 2.161 328 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 328 F C 1.471 177.379 175.800 0.179 0.000 1.089 328 F CA 1.366 59.462 58.000 0.161 0.000 1.282 328 F CB 0.013 39.162 39.000 0.247 0.000 1.010 328 F HN -0.056 nan 8.300 nan 0.000 0.485 329 L N -0.372 121.105 121.223 0.423 0.000 2.017 329 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 329 L C 2.161 179.167 176.870 0.227 0.000 1.073 329 L CA 1.441 56.479 54.840 0.331 0.000 0.745 329 L CB -0.852 41.428 42.059 0.367 0.000 0.894 329 L HN 0.046 nan 8.230 nan 0.000 0.432 330 D N 0.168 120.655 120.400 0.145 0.000 2.123 330 D HA -0.222 4.418 4.640 -0.000 0.000 0.196 330 D C 2.202 178.474 176.300 -0.047 0.000 0.992 330 D CA 1.197 55.216 54.000 0.032 0.000 0.833 330 D CB -0.194 40.617 40.800 0.018 0.000 0.954 330 D HN 0.228 nan 8.370 nan 0.000 0.455 331 L N 0.324 121.498 121.223 -0.083 0.000 2.083 331 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 331 L C 2.222 178.996 176.870 -0.160 0.000 1.083 331 L CA 0.742 55.485 54.840 -0.162 0.000 0.752 331 L CB 0.042 41.978 42.059 -0.206 0.000 0.899 331 L HN -0.103 nan 8.230 nan 0.000 0.433 332 V N -0.140 119.691 119.914 -0.138 0.000 2.490 332 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 332 V C 2.458 178.545 176.094 -0.011 0.000 1.061 332 V CA 1.761 64.018 62.300 -0.072 0.000 1.064 332 V CB -0.588 31.242 31.823 0.013 0.000 0.670 332 V HN 0.440 nan 8.190 nan 0.000 0.461 333 K N -0.112 120.282 120.400 -0.010 0.000 2.063 333 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 333 K C 1.986 178.539 176.600 -0.079 0.000 1.048 333 K CA 1.660 57.893 56.287 -0.090 0.000 0.928 333 K CB -0.298 32.071 32.500 -0.218 0.000 0.713 333 K HN 0.415 nan 8.250 nan 0.000 0.442 334 I N 0.637 121.156 120.570 -0.086 0.000 2.493 334 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 334 I C 2.066 178.148 176.117 -0.058 0.000 1.160 334 I CA 0.713 61.969 61.300 -0.073 0.000 1.445 334 I CB -0.146 37.787 38.000 -0.111 0.000 1.086 334 I HN -0.047 nan 8.210 nan 0.000 0.433 335 V N 0.658 120.535 119.914 -0.063 0.000 2.358 335 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 335 V C 2.077 178.157 176.094 -0.023 0.000 1.047 335 V CA 1.859 64.132 62.300 -0.045 0.000 1.035 335 V CB -0.562 31.233 31.823 -0.047 0.000 0.658 335 V HN 0.381 nan 8.190 nan 0.000 0.452 336 D N -0.028 120.360 120.400 -0.020 0.000 2.144 336 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 336 D C 1.946 178.236 176.300 -0.017 0.000 0.984 336 D CA 1.287 55.281 54.000 -0.011 0.000 0.834 336 D CB -0.287 40.512 40.800 -0.001 0.000 0.955 336 D HN 0.427 nan 8.370 nan 0.000 0.465 337 D N 0.172 120.557 120.400 -0.026 0.000 2.104 337 D HA -0.109 4.531 4.640 -0.000 0.000 0.194 337 D C 2.300 178.591 176.300 -0.015 0.000 0.994 337 D CA 0.583 54.569 54.000 -0.023 0.000 0.830 337 D CB -0.145 40.641 40.800 -0.022 0.000 0.959 337 D HN 0.085 nan 8.370 nan 0.000 0.452 338 V N 1.252 121.158 119.914 -0.013 0.000 2.407 338 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 338 V C 2.472 178.568 176.094 0.003 0.000 1.055 338 V CA 1.525 63.821 62.300 -0.006 0.000 1.049 338 V CB -0.505 31.313 31.823 -0.008 0.000 0.662 338 V HN 0.217 nan 8.190 nan 0.000 0.455 339 Q N -0.246 119.557 119.800 0.004 0.000 2.172 339 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 339 Q C 2.120 178.117 176.000 -0.006 0.000 0.964 339 Q CA 1.283 57.089 55.803 0.005 0.000 0.855 339 Q CB -0.236 28.503 28.738 0.002 0.000 0.918 339 Q HN 0.621 nan 8.270 nan 0.000 0.444 340 N N 0.873 119.568 118.700 -0.009 0.000 2.216 340 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 340 N C 1.777 177.279 175.510 -0.013 0.000 1.017 340 N CA 0.791 53.834 53.050 -0.012 0.000 0.861 340 N CB -0.180 38.298 38.487 -0.014 0.000 0.986 340 N HN 0.188 nan 8.380 nan 0.000 0.428 341 L N 0.647 121.863 121.223 -0.012 0.000 2.127 341 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 341 L C 0.691 177.552 176.870 -0.015 0.000 1.089 341 L CA 0.871 55.703 54.840 -0.014 0.000 0.757 341 L CB -0.266 41.785 42.059 -0.014 0.000 0.899 341 L HN 0.136 nan 8.230 nan 0.000 0.434 342 N N 0.425 119.119 118.700 -0.011 0.000 2.362 342 N HA 0.088 4.828 4.740 -0.000 0.000 0.211 342 N C -0.289 175.208 175.510 -0.021 0.000 1.170 342 N CA 0.396 53.437 53.050 -0.015 0.000 0.828 342 N CB 0.288 38.772 38.487 -0.005 0.000 1.034 342 N HN 0.391 nan 8.380 nan 0.000 0.475 343 K N 0.007 120.396 120.400 -0.019 0.000 2.400 343 K HA 0.450 4.770 4.320 -0.000 0.000 0.246 343 K C 0.197 176.786 176.600 -0.019 0.000 0.995 343 K CA -0.743 55.531 56.287 -0.020 0.000 0.840 343 K CB 2.385 34.874 32.500 -0.018 0.000 1.293 343 K HN -0.125 nan 8.250 nan 0.000 0.445 344 R N -0.099 120.391 120.500 -0.018 0.000 2.580 344 R HA 0.226 4.566 4.340 -0.000 0.000 0.267 344 R C 0.946 177.237 176.300 -0.014 0.000 1.125 344 R CA -0.016 56.074 56.100 -0.016 0.000 1.188 344 R CB 0.474 30.765 30.300 -0.016 0.000 1.155 344 R HN 0.797 nan 8.270 nan 0.000 0.586 345 A N 0.929 123.741 122.820 -0.013 0.000 2.066 345 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 345 A C 1.136 178.714 177.584 -0.011 0.000 1.157 345 A CA 1.665 53.695 52.037 -0.012 0.000 0.670 345 A CB -0.512 18.482 19.000 -0.011 0.000 0.804 345 A HN 0.862 nan 8.150 nan 0.000 0.453 346 D N -0.804 119.590 120.400 -0.011 0.000 2.319 346 D HA 0.120 4.760 4.640 -0.000 0.000 0.230 346 D C 0.335 176.629 176.300 -0.010 0.000 1.094 346 D CA 0.008 54.002 54.000 -0.010 0.000 0.856 346 D CB 0.025 40.819 40.800 -0.009 0.000 0.915 346 D HN 0.503 nan 8.370 nan 0.000 0.517 347 E N -0.063 120.130 120.200 -0.012 0.000 2.227 347 E HA 0.320 4.670 4.350 -0.000 0.000 0.268 347 E C -0.644 175.949 176.600 -0.011 0.000 0.990 347 E CA -1.212 55.181 56.400 -0.012 0.000 0.856 347 E CB 1.357 31.049 29.700 -0.015 0.000 1.159 347 E HN 0.009 nan 8.360 nan 0.000 0.401 348 L N 2.832 124.049 121.223 -0.011 0.000 2.534 348 L HA -0.004 4.336 4.340 -0.000 0.000 0.271 348 L C 0.313 177.177 176.870 -0.010 0.000 1.178 348 L CA 0.640 55.474 54.840 -0.009 0.000 0.907 348 L CB -0.506 41.548 42.059 -0.010 0.000 1.164 348 L HN 0.319 nan 8.230 nan 0.000 0.482 349 K N 2.322 122.718 120.400 -0.007 0.000 2.326 349 K HA 0.230 4.550 4.320 -0.000 0.000 0.275 349 K C 0.410 177.007 176.600 -0.004 0.000 1.018 349 K CA -0.524 55.759 56.287 -0.007 0.000 0.962 349 K CB 0.390 32.887 32.500 -0.005 0.000 0.953 349 K HN 0.488 nan 8.250 nan 0.000 0.475 350 S N 1.334 117.031 115.700 -0.005 0.000 2.558 350 S HA -0.031 4.439 4.470 -0.000 0.000 0.287 350 S C 0.953 175.558 174.600 0.007 0.000 1.321 350 S CA -0.039 58.159 58.200 -0.003 0.000 1.048 350 S CB 0.263 63.460 63.200 -0.004 0.000 0.844 350 S HN 0.752 nan 8.310 nan 0.000 0.512 351 T N -0.702 113.852 114.554 0.001 0.000 3.296 351 T HA 0.231 4.581 4.350 -0.000 0.000 0.285 351 T C 0.820 175.508 174.700 -0.020 0.000 1.014 351 T CA -0.620 61.482 62.100 0.004 0.000 0.920 351 T CB -0.167 68.695 68.868 -0.011 0.000 1.143 351 T HN 0.431 nan 8.240 nan 0.000 0.522 352 N N 1.016 119.706 118.700 -0.017 0.000 2.166 352 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 352 N C 1.309 176.775 175.510 -0.074 0.000 1.019 352 N CA 1.281 54.293 53.050 -0.063 0.000 0.856 352 N CB -0.200 38.261 38.487 -0.045 0.000 0.993 352 N HN 0.552 nan 8.380 nan 0.000 0.426 353 Y N 2.431 122.670 120.300 -0.100 0.000 2.133 353 Y HA -0.128 4.422 4.550 -0.000 0.000 0.287 353 Y C 1.887 177.728 175.900 -0.099 0.000 1.134 353 Y CA 1.479 59.522 58.100 -0.096 0.000 1.133 353 Y CB -0.337 38.086 38.460 -0.061 0.000 0.987 353 Y HN -0.061 nan 8.280 nan 0.000 0.502 354 D N 0.087 120.395 120.400 -0.152 0.000 2.117 354 D HA -0.166 4.473 4.640 -0.000 0.000 0.197 354 D C 2.219 178.371 176.300 -0.247 0.000 0.987 354 D CA 1.530 55.403 54.000 -0.212 0.000 0.829 354 D CB -0.288 40.495 40.800 -0.029 0.000 0.961 354 D HN 0.428 nan 8.370 nan 0.000 0.460 355 R N 0.002 120.385 120.500 -0.195 0.000 2.090 355 R HA -0.009 4.331 4.340 -0.000 0.000 0.228 355 R C 2.234 178.366 176.300 -0.279 0.000 1.110 355 R CA 0.235 56.223 56.100 -0.187 0.000 0.973 355 R CB -0.106 30.111 30.300 -0.139 0.000 0.869 355 R HN 0.136 nan 8.270 nan 0.000 0.440 356 L N 0.862 121.845 121.223 -0.400 0.000 2.109 356 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 356 L C 2.133 178.612 176.870 -0.652 0.000 1.086 356 L CA 1.249 55.724 54.840 -0.608 0.000 0.760 356 L CB -0.743 40.916 42.059 -0.667 0.000 0.910 356 L HN 0.197 nan 8.230 nan 0.000 0.437 357 L N -0.021 120.872 121.223 -0.550 0.000 2.017 357 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 357 L C 2.388 179.149 176.870 -0.181 0.000 1.073 357 L CA 1.716 56.325 54.840 -0.386 0.000 0.745 357 L CB -0.665 41.072 42.059 -0.535 0.000 0.894 357 L HN 0.104 nan 8.230 nan 0.000 0.432 358 E N 0.000 120.090 120.200 -0.185 0.000 2.110 358 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 358 E C 2.150 178.728 176.600 -0.038 0.000 0.988 358 E CA 1.338 57.686 56.400 -0.086 0.000 0.804 358 E CB -0.147 29.505 29.700 -0.080 0.000 0.745 358 E HN 0.698 nan 8.360 nan 0.000 0.458 359 E N -0.679 119.478 120.200 -0.073 0.000 2.047 359 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 359 E C 2.028 178.737 176.600 0.182 0.000 0.987 359 E CA 0.731 57.145 56.400 0.022 0.000 0.799 359 E CB -0.237 29.454 29.700 -0.014 0.000 0.752 359 E HN 0.323 nan 8.360 nan 0.000 0.449 360 F N 0.631 120.559 119.950 -0.037 0.000 2.134 360 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 360 F C 2.305 178.091 175.800 -0.023 0.000 1.097 360 F CA 0.363 58.346 58.000 -0.028 0.000 1.264 360 F CB -0.021 38.959 39.000 -0.035 0.000 1.001 360 F HN 0.094 nan 8.300 nan 0.000 0.479 361 L N 0.126 121.451 121.223 0.170 0.000 2.005 361 L HA -0.242 4.098 4.340 -0.000 0.000 0.207 361 L C 2.318 179.224 176.870 0.060 0.000 1.072 361 L CA 1.441 56.331 54.840 0.083 0.000 0.744 361 L CB -0.673 41.414 42.059 0.047 0.000 0.895 361 L HN 0.014 nan 8.230 nan 0.000 0.433 362 K N 0.027 120.461 120.400 0.058 0.000 2.281 362 K HA -0.127 4.193 4.320 -0.000 0.000 0.203 362 K C 1.523 178.151 176.600 0.046 0.000 1.046 362 K CA 1.120 57.432 56.287 0.042 0.000 0.938 362 K CB 0.012 32.534 32.500 0.036 0.000 0.737 362 K HN 0.324 nan 8.250 nan 0.000 0.458 363 A N -0.464 122.396 122.820 0.067 0.000 2.430 363 A HA 0.288 4.608 4.320 -0.000 0.000 0.243 363 A C 0.992 178.584 177.584 0.013 0.000 1.254 363 A CA 0.402 52.468 52.037 0.048 0.000 0.914 363 A CB 0.082 19.131 19.000 0.082 0.000 0.998 363 A HN 0.340 nan 8.150 nan 0.000 0.515 364 G N 0.524 109.332 108.800 0.013 0.000 2.258 364 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.274 364 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.274 364 G C 0.794 175.666 174.900 -0.047 0.000 1.021 364 G CA 1.037 46.131 45.100 -0.010 0.000 0.798 364 G HN 0.603 nan 8.290 nan 0.000 0.507 365 K N -0.906 119.445 120.400 -0.082 0.000 2.400 365 K HA 0.346 4.666 4.320 -0.000 0.000 0.194 365 K C 1.092 177.587 176.600 -0.175 0.000 1.033 365 K CA 1.200 57.365 56.287 -0.203 0.000 1.021 365 K CB 0.254 32.477 32.500 -0.461 0.000 0.808 365 K HN 0.793 nan 8.250 nan 0.000 0.505 366 I N 0.000 120.529 120.570 -0.068 0.000 2.984 366 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 366 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 366 I CB 0.000 38.028 38.000 0.047 0.000 1.214 366 I HN 0.000 nan 8.210 nan 0.000 0.494