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 2uvl_1_A DATA FIRST_RESID 242 DATA SEQUENCE SMRYTVSNLS MQTHAARFKT FFNWPSSVLV NPEQLASAGF YYVGNSDDVK DATA SEQUENCE CFCCDGGLRC WESGDDPWVQ HAKWFPRCEY LIRIKGQEFI RQVQ 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 242 S HA 0.000 nan 4.470 nan 0.000 0.327 242 S C 0.000 174.630 174.600 0.050 0.000 1.055 242 S CA 0.000 58.227 58.200 0.044 0.000 1.107 242 S CB 0.000 63.230 63.200 0.050 0.000 0.593 243 M N 1.983 121.625 119.600 0.070 0.000 2.395 243 M HA 0.514 4.995 4.480 0.001 0.000 0.307 243 M C -0.059 176.309 176.300 0.113 0.000 1.091 243 M CA -0.445 54.902 55.300 0.078 0.000 0.919 243 M CB 2.052 34.698 32.600 0.076 0.000 1.662 243 M HN 0.966 nan 8.290 nan 0.000 0.440 244 R N 2.426 122.975 120.500 0.081 0.000 2.623 244 R HA 0.237 4.578 4.340 0.001 0.000 0.271 244 R C -1.554 174.826 176.300 0.133 0.000 1.043 244 R CA 0.355 56.492 56.100 0.061 0.000 1.083 244 R CB 0.501 30.809 30.300 0.014 0.000 0.974 244 R HN 0.667 nan 8.270 nan 0.000 0.436 245 Y N 0.069 120.384 120.300 0.025 0.000 2.545 245 Y HA 0.413 4.964 4.550 0.001 0.000 0.348 245 Y C 0.127 176.042 175.900 0.026 0.000 1.002 245 Y CA -0.584 57.532 58.100 0.027 0.000 1.039 245 Y CB 1.972 40.448 38.460 0.026 0.000 1.271 245 Y HN 0.614 nan 8.280 nan 0.000 0.467 246 T N -1.288 113.338 114.554 0.121 0.000 2.955 246 T HA 0.278 4.628 4.350 0.001 0.000 0.251 246 T C -0.235 174.548 174.700 0.138 0.000 1.002 246 T CA 0.151 62.271 62.100 0.033 0.000 0.970 246 T CB -0.040 68.848 68.868 0.033 0.000 1.091 246 T HN 0.383 nan 8.240 nan 0.000 0.495 247 V N 2.794 122.866 119.914 0.264 0.000 2.347 247 V HA 0.487 4.607 4.120 0.001 0.000 0.280 247 V C 1.409 177.642 176.094 0.232 0.000 1.021 247 V CA -0.317 62.097 62.300 0.189 0.000 0.847 247 V CB 1.198 33.149 31.823 0.213 0.000 0.990 247 V HN 0.415 nan 8.190 nan 0.000 0.444 248 S N 4.169 119.977 115.700 0.179 0.000 2.357 248 S HA -0.043 4.427 4.470 0.001 0.000 0.221 248 S C 1.087 175.724 174.600 0.062 0.000 1.031 248 S CA 1.147 59.421 58.200 0.124 0.000 0.982 248 S CB -0.077 63.206 63.200 0.138 0.000 0.853 248 S HN 0.756 nan 8.310 nan 0.000 0.458 249 N N 1.139 119.917 118.700 0.130 0.000 2.706 249 N HA 0.299 5.040 4.740 0.001 0.000 0.240 249 N C 0.436 176.002 175.510 0.093 0.000 1.039 249 N CA -0.160 52.941 53.050 0.084 0.000 0.888 249 N CB 0.575 39.105 38.487 0.072 0.000 1.128 249 N HN 0.300 nan 8.380 nan 0.000 0.512 250 L N 1.156 122.406 121.223 0.044 0.000 2.131 250 L HA -0.147 4.194 4.340 0.001 0.000 0.210 250 L C 2.237 179.078 176.870 -0.048 0.000 1.092 250 L CA 1.250 56.108 54.840 0.030 0.000 0.759 250 L CB -0.368 41.697 42.059 0.010 0.000 0.903 250 L HN 0.511 nan 8.230 nan 0.000 0.435 251 S N -1.029 114.621 115.700 -0.084 0.000 2.507 251 S HA -0.064 4.406 4.470 0.001 0.000 0.235 251 S C 1.509 175.982 174.600 -0.212 0.000 0.988 251 S CA 0.664 58.785 58.200 -0.131 0.000 0.944 251 S CB -0.051 63.075 63.200 -0.124 0.000 0.762 251 S HN 0.301 nan 8.310 nan 0.000 0.526 252 M N 1.094 120.530 119.600 -0.273 0.000 2.673 252 M HA 0.338 4.819 4.480 0.001 0.000 0.334 252 M C 1.096 177.029 176.300 -0.611 0.000 1.211 252 M CA 0.011 55.065 55.300 -0.411 0.000 0.962 252 M CB -0.016 32.202 32.600 -0.637 0.000 1.343 252 M HN 0.437 nan 8.290 nan 0.000 0.511 253 Q N 0.346 119.803 119.800 -0.572 0.000 2.245 253 Q HA -0.014 4.327 4.340 0.001 0.000 0.201 253 Q C 0.784 176.355 176.000 -0.714 0.000 0.955 253 Q CA 0.931 56.191 55.803 -0.906 0.000 0.870 253 Q CB 0.213 28.746 28.738 -0.341 0.000 0.945 253 Q HN 0.555 nan 8.270 nan 0.000 0.461 254 T N -3.045 111.271 114.554 -0.397 0.000 2.907 254 T HA 0.092 4.443 4.350 0.001 0.000 0.284 254 T C 0.806 175.419 174.700 -0.145 0.000 1.004 254 T CA -0.779 61.198 62.100 -0.205 0.000 1.063 254 T CB 1.618 70.429 68.868 -0.095 0.000 0.992 254 T HN 0.140 nan 8.240 nan 0.000 0.483 255 H N 2.361 121.363 119.070 -0.112 0.000 2.353 255 H HA -0.168 4.388 4.556 0.001 0.000 0.298 255 H C 2.077 177.434 175.328 0.048 0.000 1.103 255 H CA 2.339 58.366 56.048 -0.035 0.000 1.293 255 H CB -0.451 29.302 29.762 -0.016 0.000 1.372 255 H HN 0.835 nan 8.280 nan 0.000 0.501 256 A N 1.069 123.983 122.820 0.158 0.000 1.898 256 A HA -0.025 4.296 4.320 0.001 0.000 0.216 256 A C 2.782 180.401 177.584 0.059 0.000 1.181 256 A CA 1.735 53.870 52.037 0.165 0.000 0.620 256 A CB -1.057 18.024 19.000 0.135 0.000 0.819 256 A HN 0.576 nan 8.150 nan 0.000 0.442 257 A N -0.011 122.797 122.820 -0.020 0.000 1.908 257 A HA -0.204 4.117 4.320 0.001 0.000 0.218 257 A C 2.277 179.826 177.584 -0.058 0.000 1.181 257 A CA 1.662 53.657 52.037 -0.069 0.000 0.627 257 A CB -0.465 18.452 19.000 -0.138 0.000 0.818 257 A HN 0.572 nan 8.150 nan 0.000 0.445 258 R N -2.245 118.222 120.500 -0.054 0.000 2.073 258 R HA -0.034 4.306 4.340 0.001 0.000 0.229 258 R C 2.014 178.465 176.300 0.252 0.000 1.120 258 R CA 1.358 57.497 56.100 0.065 0.000 0.967 258 R CB -0.502 29.833 30.300 0.059 0.000 0.862 258 R HN 0.536 nan 8.270 nan 0.000 0.436 259 F N 2.558 122.482 119.950 -0.042 0.000 2.216 259 F HA -0.090 4.437 4.527 0.001 0.000 0.300 259 F C 1.764 177.673 175.800 0.182 0.000 1.085 259 F CA 1.262 59.291 58.000 0.048 0.000 1.326 259 F CB -0.069 38.818 39.000 -0.188 0.000 1.027 259 F HN -0.175 nan 8.300 nan 0.000 0.497 260 K N -0.531 119.900 120.400 0.053 0.000 2.147 260 K HA -0.160 4.160 4.320 0.001 0.000 0.205 260 K C 2.008 178.674 176.600 0.109 0.000 1.049 260 K CA 1.839 58.114 56.287 -0.021 0.000 0.936 260 K CB -0.591 31.892 32.500 -0.028 0.000 0.722 260 K HN 0.435 nan 8.250 nan 0.000 0.446 261 T N -1.351 113.271 114.554 0.113 0.000 3.007 261 T HA -0.097 4.254 4.350 0.001 0.000 0.270 261 T C 1.333 176.087 174.700 0.090 0.000 1.107 261 T CA 0.728 62.900 62.100 0.120 0.000 1.118 261 T CB -0.321 68.541 68.868 -0.011 0.000 0.889 261 T HN 0.032 nan 8.240 nan 0.000 0.506 262 F N 1.665 121.687 119.950 0.120 0.000 2.769 262 F HA 0.275 4.803 4.527 0.001 0.000 0.304 262 F C 1.460 177.248 175.800 -0.020 0.000 1.158 262 F CA -1.266 56.724 58.000 -0.017 0.000 1.398 262 F CB -0.856 37.997 39.000 -0.245 0.000 1.094 262 F HN 0.282 nan 8.300 nan 0.000 0.553 263 F N 1.205 121.194 119.950 0.065 0.000 2.161 263 F HA -0.211 4.317 4.527 0.001 0.000 0.300 263 F C 1.569 177.421 175.800 0.087 0.000 1.089 263 F CA 1.103 59.113 58.000 0.017 0.000 1.282 263 F CB -0.876 38.114 39.000 -0.018 0.000 1.010 263 F HN 0.053 nan 8.300 nan 0.000 0.485 264 N N -0.293 117.834 118.700 -0.954 0.000 2.451 264 N HA -0.022 4.718 4.740 0.001 0.000 0.264 264 N C -0.734 174.654 175.510 -0.203 0.000 1.167 264 N CA -0.533 52.143 53.050 -0.624 0.000 0.898 264 N CB -0.838 37.098 38.487 -0.919 0.000 1.176 264 N HN 0.624 nan 8.380 nan 0.000 0.507 265 W N 2.995 124.098 121.300 -0.328 0.000 2.365 265 W HA 0.434 5.095 4.660 0.001 0.000 0.316 265 W C -2.320 174.068 176.519 -0.217 0.000 1.164 265 W CA -1.625 55.487 57.345 -0.389 0.000 1.204 265 W CB 1.166 30.474 29.460 -0.254 0.000 1.213 265 W HN 0.036 nan 8.180 nan 0.000 0.539 266 P HA 0.009 nan 4.420 nan 0.000 0.276 266 P C 0.579 177.722 177.300 -0.262 0.000 1.230 266 P CA 0.108 62.982 63.100 -0.377 0.000 0.776 266 P CB 1.344 32.786 31.700 -0.431 0.000 0.888 267 S N 0.817 116.460 115.700 -0.096 0.000 2.555 267 S HA -0.089 4.381 4.470 0.001 0.000 0.230 267 S C 1.368 175.946 174.600 -0.037 0.000 0.978 267 S CA 0.795 58.984 58.200 -0.019 0.000 0.934 267 S CB -0.868 62.335 63.200 0.005 0.000 0.766 267 S HN 0.509 nan 8.310 nan 0.000 0.533 268 S N 0.324 115.969 115.700 -0.090 0.000 2.593 268 S HA 0.181 4.652 4.470 0.001 0.000 0.217 268 S C 1.435 175.994 174.600 -0.068 0.000 0.966 268 S CA 0.263 58.421 58.200 -0.070 0.000 0.914 268 S CB -0.235 62.916 63.200 -0.082 0.000 0.776 268 S HN 0.357 nan 8.310 nan 0.000 0.523 269 V N 1.446 121.299 119.914 -0.102 0.000 2.331 269 V HA 0.152 4.273 4.120 0.001 0.000 0.242 269 V C 1.432 177.564 176.094 0.064 0.000 1.034 269 V CA 1.283 63.550 62.300 -0.055 0.000 1.027 269 V CB -0.966 30.749 31.823 -0.181 0.000 0.667 269 V HN 0.641 nan 8.190 nan 0.000 0.457 270 L N -1.098 120.184 121.223 0.099 0.000 4.609 270 L HA -0.111 4.229 4.340 0.001 0.000 0.396 270 L C 0.031 176.966 176.870 0.110 0.000 1.028 270 L CA 0.061 54.959 54.840 0.096 0.000 1.232 270 L CB -2.291 39.810 42.059 0.069 0.000 2.071 270 L HN 0.405 nan 8.230 nan 0.000 0.613 271 V N -2.542 117.459 119.914 0.144 0.000 2.435 271 V HA 0.555 4.675 4.120 0.001 0.000 0.290 271 V C 0.688 176.751 176.094 -0.051 0.000 1.030 271 V CA -0.615 61.714 62.300 0.049 0.000 0.881 271 V CB 2.005 33.834 31.823 0.010 0.000 0.983 271 V HN 0.288 nan 8.190 nan 0.000 0.445 272 N N 5.998 124.616 118.700 -0.137 0.000 2.470 272 N HA 0.281 5.022 4.740 0.001 0.000 0.268 272 N C -1.521 173.699 175.510 -0.483 0.000 1.136 272 N CA -1.469 51.455 53.050 -0.209 0.000 0.961 272 N CB 2.091 40.493 38.487 -0.143 0.000 1.067 272 N HN 0.551 nan 8.380 nan 0.000 0.468 273 P HA -0.123 nan 4.420 nan 0.000 0.220 273 P C 0.873 177.654 177.300 -0.865 0.000 1.148 273 P CA 0.957 63.309 63.100 -1.246 0.000 0.803 273 P CB 0.480 31.499 31.700 -1.135 0.000 0.782 274 E N 1.312 121.185 120.200 -0.545 0.000 2.051 274 E HA -0.226 4.124 4.350 0.001 0.000 0.192 274 E C 2.166 178.525 176.600 -0.401 0.000 0.991 274 E CA 1.743 57.747 56.400 -0.659 0.000 0.799 274 E CB -1.017 28.369 29.700 -0.522 0.000 0.748 274 E HN 0.232 nan 8.360 nan 0.000 0.449 275 Q N -0.180 119.422 119.800 -0.330 0.000 2.119 275 Q HA -0.044 4.297 4.340 0.001 0.000 0.201 275 Q C 2.474 178.291 176.000 -0.304 0.000 0.972 275 Q CA 1.400 57.060 55.803 -0.238 0.000 0.847 275 Q CB -0.135 28.503 28.738 -0.166 0.000 0.903 275 Q HN 0.324 nan 8.270 nan 0.000 0.433 276 L N 0.172 121.126 121.223 -0.448 0.000 2.017 276 L HA -0.224 4.117 4.340 0.001 0.000 0.208 276 L C 2.523 179.298 176.870 -0.158 0.000 1.073 276 L CA 1.123 55.743 54.840 -0.366 0.000 0.745 276 L CB -0.608 40.985 42.059 -0.776 0.000 0.894 276 L HN 0.240 nan 8.230 nan 0.000 0.432 277 A N -0.691 121.942 122.820 -0.312 0.000 1.908 277 A HA -0.217 4.104 4.320 0.001 0.000 0.218 277 A C 2.474 180.007 177.584 -0.084 0.000 1.181 277 A CA 2.192 54.142 52.037 -0.145 0.000 0.627 277 A CB -0.693 18.093 19.000 -0.356 0.000 0.818 277 A HN 0.411 nan 8.150 nan 0.000 0.445 278 S N -0.076 115.606 115.700 -0.031 0.000 2.382 278 S HA -0.027 4.443 4.470 0.001 0.000 0.228 278 S C 2.003 176.589 174.600 -0.023 0.000 1.027 278 S CA 1.051 59.340 58.200 0.148 0.000 0.991 278 S CB -0.379 62.900 63.200 0.132 0.000 0.823 278 S HN 0.807 nan 8.310 nan 0.000 0.469 279 A N 0.243 122.771 122.820 -0.487 0.000 2.235 279 A HA 0.470 4.790 4.320 0.001 0.000 0.208 279 A C 1.654 178.977 177.584 -0.436 0.000 1.172 279 A CA 0.897 52.248 52.037 -1.143 0.000 0.786 279 A CB -0.771 17.659 19.000 -0.949 0.000 0.804 279 A HN 0.854 nan 8.150 nan 0.000 0.479 280 G N -2.416 106.315 108.800 -0.115 0.000 2.179 280 G HA2 -0.196 3.765 3.960 0.001 0.000 0.220 280 G HA3 -0.196 3.765 3.960 0.001 0.000 0.220 280 G C -0.091 174.804 174.900 -0.008 0.000 0.990 280 G CA -0.038 45.024 45.100 -0.064 0.000 0.646 280 G HN 0.290 nan 8.290 nan 0.000 0.517 281 F N 0.978 121.041 119.950 0.190 0.000 2.379 281 F HA 0.725 5.253 4.527 0.001 0.000 0.332 281 F C 0.607 176.621 175.800 0.356 0.000 1.096 281 F CA -1.135 56.986 58.000 0.201 0.000 1.105 281 F CB 0.838 39.900 39.000 0.103 0.000 1.189 281 F HN 0.295 nan 8.300 nan 0.000 0.515 282 Y N 0.326 120.815 120.300 0.315 0.000 2.545 282 Y HA 0.578 5.128 4.550 0.001 0.000 0.348 282 Y C -1.483 174.335 175.900 -0.137 0.000 1.002 282 Y CA -2.006 56.103 58.100 0.015 0.000 1.039 282 Y CB 0.687 39.146 38.460 -0.001 0.000 1.271 282 Y HN 0.528 nan 8.280 nan 0.000 0.467 283 Y N 3.515 123.401 120.300 -0.691 0.000 2.402 283 Y HA 0.402 4.952 4.550 0.001 0.000 0.333 283 Y C 0.527 176.313 175.900 -0.190 0.000 1.076 283 Y CA -0.871 56.938 58.100 -0.485 0.000 1.299 283 Y CB 1.471 39.526 38.460 -0.675 0.000 1.197 283 Y HN 0.684 nan 8.280 nan 0.000 0.517 284 V N 2.655 122.343 119.914 -0.376 0.000 3.502 284 V HA 0.767 4.888 4.120 0.001 0.000 0.288 284 V C 0.510 176.348 176.094 -0.426 0.000 1.461 284 V CA 0.492 62.582 62.300 -0.350 0.000 1.029 284 V CB -0.102 31.582 31.823 -0.232 0.000 0.843 284 V HN 1.166 nan 8.190 nan 0.000 0.438 285 G N -0.389 108.037 108.800 -0.623 0.000 2.356 285 G HA2 0.307 4.268 3.960 0.001 0.000 0.300 285 G HA3 0.307 4.268 3.960 0.001 0.000 0.300 285 G C -0.712 174.124 174.900 -0.106 0.000 1.331 285 G CA -0.083 44.791 45.100 -0.377 0.000 0.905 285 G HN 0.429 nan 8.290 nan 0.000 0.587 286 N N -1.564 117.108 118.700 -0.047 0.000 1.527 286 N HA -0.239 4.501 4.740 0.001 0.000 0.109 286 N C 1.713 177.276 175.510 0.089 0.000 0.829 286 N CA 1.313 54.373 53.050 0.017 0.000 0.846 286 N CB -1.295 37.196 38.487 0.006 0.000 0.864 286 N HN 0.875 nan 8.380 nan 0.000 0.691 287 S N 0.597 116.311 115.700 0.022 0.000 2.371 287 S HA -0.098 4.373 4.470 0.001 0.000 0.224 287 S C 0.810 175.296 174.600 -0.190 0.000 1.029 287 S CA 1.876 60.027 58.200 -0.081 0.000 0.978 287 S CB -0.225 62.907 63.200 -0.114 0.000 0.833 287 S HN 0.738 nan 8.310 nan 0.000 0.466 288 D N -0.554 119.836 120.400 -0.017 0.000 2.848 288 D HA 0.095 4.735 4.640 0.001 0.000 0.303 288 D C -1.571 174.986 176.300 0.428 0.000 1.665 288 D CA -0.458 53.530 54.000 -0.020 0.000 0.807 288 D CB -0.975 39.723 40.800 -0.170 0.000 1.288 288 D HN -0.071 nan 8.370 nan 0.000 0.441 289 D N 1.087 121.708 120.400 0.369 0.000 2.417 289 D HA 0.313 4.953 4.640 0.001 0.000 0.250 289 D C 0.618 177.114 176.300 0.327 0.000 1.166 289 D CA 0.042 54.199 54.000 0.262 0.000 0.881 289 D CB 1.737 42.588 40.800 0.084 0.000 1.164 289 D HN 0.255 nan 8.370 nan 0.000 0.467 290 V N -0.581 119.487 119.914 0.257 0.000 2.914 290 V HA 0.629 4.749 4.120 0.001 0.000 0.314 290 V C -0.340 175.728 176.094 -0.043 0.000 1.084 290 V CA -0.951 61.404 62.300 0.092 0.000 0.963 290 V CB 2.374 34.274 31.823 0.128 0.000 1.025 290 V HN 0.242 nan 8.190 nan 0.000 0.432 291 K N 1.719 121.964 120.400 -0.259 0.000 2.267 291 K HA 0.610 4.931 4.320 0.001 0.000 0.246 291 K C -1.058 175.568 176.600 0.044 0.000 0.954 291 K CA -0.532 55.630 56.287 -0.207 0.000 0.824 291 K CB 2.077 34.325 32.500 -0.420 0.000 1.167 291 K HN 0.986 nan 8.250 nan 0.000 0.431 292 C N 3.872 123.256 119.300 0.141 0.000 2.514 292 C HA 0.202 4.663 4.460 0.001 0.000 0.392 292 C C 1.865 176.956 174.990 0.168 0.000 1.294 292 C CA -0.640 58.408 59.018 0.049 0.000 1.957 292 C CB -1.254 26.370 27.740 -0.193 0.000 2.541 292 C HN 0.926 nan 8.230 nan 0.000 0.569 293 F N 3.836 123.912 119.950 0.211 0.000 2.365 293 F HA 0.044 4.572 4.527 0.001 0.000 0.300 293 F C 1.758 177.604 175.800 0.077 0.000 1.090 293 F CA 1.457 59.557 58.000 0.168 0.000 1.408 293 F CB -0.815 38.160 39.000 -0.040 0.000 1.060 293 F HN 0.606 nan 8.300 nan 0.000 0.534 294 C N 0.934 119.641 119.300 -0.989 0.000 3.096 294 C HA -0.005 4.456 4.460 0.001 0.000 0.284 294 C C 3.206 178.070 174.990 -0.210 0.000 1.379 294 C CA 0.835 59.415 59.018 -0.730 0.000 1.686 294 C CB -0.938 26.297 27.740 -0.842 0.000 2.129 294 C HN 0.766 nan 8.230 nan 0.000 0.586 295 C N 0.019 119.233 119.300 -0.143 0.000 2.539 295 C HA 0.243 4.704 4.460 0.001 0.000 0.268 295 C C 1.295 176.223 174.990 -0.104 0.000 1.395 295 C CA 0.943 59.921 59.018 -0.067 0.000 1.757 295 C CB -1.341 26.394 27.740 -0.008 0.000 1.851 295 C HN 0.765 nan 8.230 nan 0.000 0.545 296 D N 0.035 120.372 120.400 -0.106 0.000 3.076 296 D HA -0.069 4.571 4.640 0.001 0.000 0.218 296 D C 0.584 176.752 176.300 -0.219 0.000 1.156 296 D CA 1.253 55.207 54.000 -0.077 0.000 0.921 296 D CB -1.396 39.411 40.800 0.011 0.000 1.113 296 D HN 0.860 nan 8.370 nan 0.000 0.418 297 G N -0.271 108.211 108.800 -0.530 0.000 2.406 297 G HA2 0.519 4.479 3.960 0.001 0.000 0.251 297 G HA3 0.519 4.479 3.960 0.001 0.000 0.251 297 G C 0.522 175.158 174.900 -0.439 0.000 1.271 297 G CA 0.096 44.567 45.100 -1.050 0.000 0.859 297 G HN 0.412 nan 8.290 nan 0.000 0.540 298 G N 0.571 109.298 108.800 -0.121 0.000 2.416 298 G HA2 0.587 4.547 3.960 0.001 0.000 0.324 298 G HA3 0.587 4.547 3.960 0.001 0.000 0.324 298 G C -0.676 174.231 174.900 0.012 0.000 1.194 298 G CA -0.629 44.457 45.100 -0.022 0.000 0.922 298 G HN 0.608 nan 8.290 nan 0.000 0.467 299 L N 1.611 122.807 121.223 -0.045 0.000 2.381 299 L HA 0.770 5.111 4.340 0.001 0.000 0.268 299 L C 0.332 177.112 176.870 -0.149 0.000 0.997 299 L CA -1.038 53.651 54.840 -0.253 0.000 0.818 299 L CB 2.535 44.336 42.059 -0.430 0.000 1.310 299 L HN 0.887 nan 8.230 nan 0.000 0.416 300 R N 0.346 120.651 120.500 -0.324 0.000 2.962 300 R HA 0.599 4.939 4.340 0.001 0.000 0.256 300 R C -0.620 175.494 176.300 -0.310 0.000 1.199 300 R CA -0.694 55.316 56.100 -0.150 0.000 1.012 300 R CB 0.879 31.155 30.300 -0.041 0.000 1.289 300 R HN 0.533 nan 8.270 nan 0.000 0.462 301 C N -0.403 118.839 119.300 -0.097 0.000 3.899 301 C HA -0.099 4.362 4.460 0.001 0.000 0.297 301 C C -0.567 174.361 174.990 -0.103 0.000 1.371 301 C CA 0.042 59.012 59.018 -0.081 0.000 2.088 301 C CB -2.720 24.956 27.740 -0.108 0.000 1.346 301 C HN 0.575 nan 8.230 nan 0.000 0.658 302 W N 1.507 122.807 121.300 -0.000 0.000 2.308 302 W HA 0.392 5.052 4.660 0.001 0.000 0.324 302 W C 0.776 177.316 176.519 0.036 0.000 1.387 302 W CA 0.169 57.539 57.345 0.041 0.000 1.250 302 W CB 0.401 29.929 29.460 0.113 0.000 1.257 302 W HN 0.421 nan 8.180 nan 0.000 0.554 303 E N 2.134 122.478 120.200 0.239 0.000 2.242 303 E HA 0.262 4.612 4.350 0.001 0.000 0.275 303 E C -0.147 176.571 176.600 0.196 0.000 1.002 303 E CA -0.728 55.770 56.400 0.165 0.000 0.841 303 E CB 1.171 30.931 29.700 0.101 0.000 1.109 303 E HN 0.218 nan 8.360 nan 0.000 0.394 304 S N 0.793 116.576 115.700 0.138 0.000 2.558 304 S HA 0.201 4.672 4.470 0.001 0.000 0.293 304 S C 1.237 175.910 174.600 0.122 0.000 1.292 304 S CA 0.490 58.763 58.200 0.122 0.000 1.063 304 S CB 0.538 63.788 63.200 0.083 0.000 0.831 304 S HN 0.915 nan 8.310 nan 0.000 0.499 305 G N 2.209 111.084 108.800 0.124 0.000 2.205 305 G HA2 -0.239 3.722 3.960 0.001 0.000 0.261 305 G HA3 -0.239 3.722 3.960 0.001 0.000 0.261 305 G C -0.280 174.717 174.900 0.161 0.000 0.980 305 G CA 0.059 45.232 45.100 0.122 0.000 0.632 305 G HN 0.686 nan 8.290 nan 0.000 0.533 306 D N 1.337 121.866 120.400 0.215 0.000 2.487 306 D HA 0.387 5.027 4.640 0.001 0.000 0.243 306 D C 0.052 176.539 176.300 0.312 0.000 1.154 306 D CA 0.322 54.499 54.000 0.295 0.000 0.876 306 D CB 0.941 42.017 40.800 0.460 0.000 1.161 306 D HN 0.255 nan 8.370 nan 0.000 0.478 307 D N 3.242 123.828 120.400 0.310 0.000 2.359 307 D HA 0.197 4.838 4.640 0.001 0.000 0.230 307 D C -1.853 174.701 176.300 0.423 0.000 1.118 307 D CA -2.277 51.912 54.000 0.314 0.000 0.844 307 D CB 1.570 42.548 40.800 0.298 0.000 1.059 307 D HN -0.030 nan 8.370 nan 0.000 0.493 308 P HA -0.138 nan 4.420 nan 0.000 0.216 308 P C 1.074 178.703 177.300 0.548 0.000 1.157 308 P CA 1.418 64.772 63.100 0.423 0.000 0.880 308 P CB 0.048 31.788 31.700 0.066 0.000 0.791 309 W N -1.111 120.468 121.300 0.465 0.000 2.381 309 W HA -0.116 4.544 4.660 0.001 0.000 0.301 309 W C 2.268 179.127 176.519 0.568 0.000 1.205 309 W CA 0.247 57.867 57.345 0.458 0.000 1.285 309 W CB -0.943 28.650 29.460 0.222 0.000 1.133 309 W HN -0.261 nan 8.180 nan 0.000 0.521 310 V N 0.286 120.633 119.914 0.722 0.000 2.358 310 V HA -0.304 3.816 4.120 0.001 0.000 0.246 310 V C 2.388 178.720 176.094 0.397 0.000 1.047 310 V CA 1.591 64.181 62.300 0.484 0.000 1.035 310 V CB -0.867 31.151 31.823 0.325 0.000 0.658 310 V HN 0.162 nan 8.190 nan 0.000 0.452 311 Q N -0.543 119.534 119.800 0.461 0.000 2.096 311 Q HA -0.250 4.091 4.340 0.001 0.000 0.204 311 Q C 2.145 178.511 176.000 0.610 0.000 0.982 311 Q CA 2.106 58.181 55.803 0.453 0.000 0.850 311 Q CB -0.600 28.372 28.738 0.390 0.000 0.901 311 Q HN 0.806 nan 8.270 nan 0.000 0.422 312 H N -0.046 119.435 119.070 0.685 0.000 2.352 312 H HA -0.085 4.472 4.556 0.001 0.000 0.299 312 H C 1.846 177.498 175.328 0.540 0.000 1.097 312 H CA 1.248 57.756 56.048 0.768 0.000 1.311 312 H CB 0.298 30.484 29.762 0.708 0.000 1.377 312 H HN 0.309 nan 8.280 nan 0.000 0.504 313 A N 0.407 123.574 122.820 0.578 0.000 1.970 313 A HA -0.101 4.220 4.320 0.001 0.000 0.216 313 A C 2.184 179.834 177.584 0.110 0.000 1.170 313 A CA 1.268 53.493 52.037 0.313 0.000 0.645 313 A CB -0.300 18.836 19.000 0.226 0.000 0.816 313 A HN 0.396 nan 8.150 nan 0.000 0.447 314 K N -1.352 119.072 120.400 0.040 0.000 2.026 314 K HA -0.175 4.145 4.320 0.001 0.000 0.208 314 K C 1.627 177.965 176.600 -0.436 0.000 1.048 314 K CA 1.913 58.043 56.287 -0.262 0.000 0.929 314 K CB -0.263 32.016 32.500 -0.368 0.000 0.713 314 K HN 0.646 nan 8.250 nan 0.000 0.439 315 W N -1.059 120.087 121.300 -0.256 0.000 2.630 315 W HA 0.180 4.841 4.660 0.001 0.000 0.271 315 W C 0.084 176.158 176.519 -0.741 0.000 1.244 315 W CA -0.386 56.548 57.345 -0.684 0.000 1.353 315 W CB 0.486 29.205 29.460 -1.236 0.000 1.080 315 W HN -0.112 nan 8.180 nan 0.000 0.594 316 F N 0.607 120.809 119.950 0.419 0.000 2.564 316 F HA 0.333 4.861 4.527 0.001 0.000 0.329 316 F C -1.773 174.193 175.800 0.276 0.000 1.458 316 F CA -2.801 55.410 58.000 0.352 0.000 1.117 316 F CB -0.069 39.192 39.000 0.436 0.000 1.383 316 F HN -0.274 nan 8.300 nan 0.000 0.571 317 P HA -0.144 nan 4.420 nan 0.000 0.222 317 P C 1.009 178.400 177.300 0.151 0.000 1.147 317 P CA 1.261 64.465 63.100 0.172 0.000 0.790 317 P CB 0.234 31.982 31.700 0.080 0.000 0.780 318 R N -1.205 119.397 120.500 0.169 0.000 2.310 318 R HA 0.104 4.445 4.340 0.001 0.000 0.202 318 R C 0.873 177.241 176.300 0.113 0.000 0.933 318 R CA -0.234 55.936 56.100 0.116 0.000 1.054 318 R CB -0.748 29.612 30.300 0.100 0.000 0.985 318 R HN 0.158 nan 8.270 nan 0.000 0.489 319 C N 2.789 122.188 119.300 0.166 0.000 2.592 319 C HA -0.001 4.460 4.460 0.001 0.000 0.408 319 C C 1.799 176.829 174.990 0.066 0.000 1.436 319 C CA -0.307 58.790 59.018 0.132 0.000 1.595 319 C CB -0.012 27.845 27.740 0.195 0.000 2.487 319 C HN 0.485 nan 8.230 nan 0.000 0.610 320 E N 3.242 123.474 120.200 0.052 0.000 2.268 320 E HA -0.151 4.200 4.350 0.001 0.000 0.195 320 E C 1.289 177.935 176.600 0.077 0.000 0.995 320 E CA 1.273 57.702 56.400 0.048 0.000 0.836 320 E CB -0.219 29.507 29.700 0.044 0.000 0.763 320 E HN 1.010 nan 8.360 nan 0.000 0.491 321 Y N 1.189 121.464 120.300 -0.041 0.000 2.184 321 Y HA -0.161 4.390 4.550 0.001 0.000 0.290 321 Y C 2.244 178.168 175.900 0.041 0.000 1.129 321 Y CA 0.993 59.105 58.100 0.020 0.000 1.144 321 Y CB -0.426 38.013 38.460 -0.035 0.000 0.995 321 Y HN 0.020 nan 8.280 nan 0.000 0.513 322 L N 0.572 121.742 121.223 -0.088 0.000 2.043 322 L HA -0.241 4.099 4.340 0.001 0.000 0.212 322 L C 2.163 178.920 176.870 -0.189 0.000 1.075 322 L CA 1.934 56.679 54.840 -0.158 0.000 0.752 322 L CB -0.886 41.069 42.059 -0.174 0.000 0.891 322 L HN 0.386 nan 8.230 nan 0.000 0.432 323 I N -0.827 119.684 120.570 -0.098 0.000 2.179 323 I HA -0.306 3.864 4.170 0.001 0.000 0.242 323 I C 2.732 178.769 176.117 -0.133 0.000 1.088 323 I CA 1.607 62.860 61.300 -0.079 0.000 1.357 323 I CB -0.378 37.608 38.000 -0.023 0.000 1.051 323 I HN 0.291 nan 8.210 nan 0.000 0.409 324 R N 1.000 121.421 120.500 -0.131 0.000 2.105 324 R HA -0.183 4.158 4.340 0.001 0.000 0.239 324 R C 2.109 178.275 176.300 -0.223 0.000 1.135 324 R CA 1.625 57.649 56.100 -0.127 0.000 0.967 324 R CB 0.035 30.308 30.300 -0.045 0.000 0.861 324 R HN 0.262 nan 8.270 nan 0.000 0.442 325 I N 0.165 120.497 120.570 -0.396 0.000 2.494 325 I HA -0.067 4.104 4.170 0.001 0.000 0.250 325 I C 1.636 177.411 176.117 -0.569 0.000 1.112 325 I CA 1.098 62.103 61.300 -0.491 0.000 1.438 325 I CB -0.544 37.054 38.000 -0.669 0.000 1.111 325 I HN 0.087 nan 8.210 nan 0.000 0.431 326 K N 0.715 120.730 120.400 -0.641 0.000 2.348 326 K HA 0.321 4.642 4.320 0.001 0.000 0.194 326 K C 0.744 177.166 176.600 -0.298 0.000 1.052 326 K CA 0.584 56.467 56.287 -0.674 0.000 1.004 326 K CB 0.440 32.364 32.500 -0.961 0.000 0.873 326 K HN 0.329 nan 8.250 nan 0.000 0.523 327 G N 1.776 110.465 108.800 -0.186 0.000 2.716 327 G HA2 -0.258 3.702 3.960 0.001 0.000 0.686 327 G HA3 -0.258 3.702 3.960 0.001 0.000 0.686 327 G C 0.260 175.165 174.900 0.007 0.000 1.337 327 G CA -0.243 44.812 45.100 -0.076 0.000 0.829 327 G HN 0.178 nan 8.290 nan 0.000 0.599 328 Q N 0.002 119.804 119.800 0.004 0.000 2.224 328 Q HA -0.069 4.272 4.340 0.001 0.000 0.203 328 Q C 2.452 178.466 176.000 0.024 0.000 0.970 328 Q CA 1.720 57.534 55.803 0.019 0.000 0.865 328 Q CB 0.063 28.803 28.738 0.004 0.000 0.922 328 Q HN 0.812 nan 8.270 nan 0.000 0.445 329 E N 0.191 120.405 120.200 0.025 0.000 2.058 329 E HA -0.216 4.135 4.350 0.001 0.000 0.194 329 E C 1.676 178.302 176.600 0.043 0.000 0.997 329 E CA 1.112 57.526 56.400 0.023 0.000 0.801 329 E CB -0.183 29.529 29.700 0.020 0.000 0.746 329 E HN 0.283 nan 8.360 nan 0.000 0.450 330 F N 1.476 121.386 119.950 -0.067 0.000 2.095 330 F HA -0.213 4.315 4.527 0.001 0.000 0.298 330 F C 1.986 177.763 175.800 -0.038 0.000 1.104 330 F CA 1.419 59.379 58.000 -0.066 0.000 1.232 330 F CB -0.142 38.789 39.000 -0.115 0.000 0.987 330 F HN -0.081 nan 8.300 nan 0.000 0.475 331 I N 0.109 120.674 120.570 -0.008 0.000 2.179 331 I HA -0.290 3.881 4.170 0.001 0.000 0.242 331 I C 2.588 178.625 176.117 -0.134 0.000 1.088 331 I CA 1.356 62.609 61.300 -0.079 0.000 1.357 331 I CB -0.602 37.426 38.000 0.046 0.000 1.051 331 I HN 0.048 nan 8.210 nan 0.000 0.409 332 R N 0.365 120.816 120.500 -0.082 0.000 2.103 332 R HA -0.257 4.084 4.340 0.001 0.000 0.242 332 R C 2.357 178.586 176.300 -0.117 0.000 1.142 332 R CA 1.752 57.804 56.100 -0.079 0.000 0.960 332 R CB -0.504 29.768 30.300 -0.047 0.000 0.858 332 R HN 0.501 nan 8.270 nan 0.000 0.439 333 Q N 0.764 120.471 119.800 -0.154 0.000 2.030 333 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 333 Q C 2.078 177.947 176.000 -0.218 0.000 0.986 333 Q CA 1.941 57.639 55.803 -0.174 0.000 0.843 333 Q CB 0.024 28.649 28.738 -0.188 0.000 0.904 333 Q HN 0.219 nan 8.270 nan 0.000 0.420 334 V N 1.304 121.016 119.914 -0.337 0.000 2.358 334 V HA -0.194 3.926 4.120 0.001 0.000 0.246 334 V C 1.648 177.627 176.094 -0.191 0.000 1.047 334 V CA 1.257 63.381 62.300 -0.294 0.000 1.035 334 V CB -0.378 31.215 31.823 -0.383 0.000 0.658 334 V HN 0.379 nan 8.190 nan 0.000 0.452 335 Q N 0.000 119.701 119.800 -0.166 0.000 2.315 335 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 335 Q CA 0.000 55.724 55.803 -0.131 0.000 1.022 335 Q CB 0.000 28.679 28.738 -0.098 0.000 1.108 335 Q HN 0.000 nan 8.270 nan 0.000 0.481