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 2vsl_1_A DATA FIRST_RESID 250 DATA SEQUENCE FPNSTNLPRN PSMADYEARI FTFGTWIYSV NKEQLARAGF YALGEGDKVK DATA SEQUENCE CFHCGGGLTD WKPSEDPWEQ HAKWYPGCKY LLEQKGQEYI NNIHLT 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 250 F HA 0.000 nan 4.527 nan 0.000 0.279 250 F C 0.000 175.885 175.800 0.142 0.000 0.967 250 F CA 0.000 58.055 58.000 0.092 0.000 1.383 250 F CB 0.000 39.049 39.000 0.082 0.000 1.145 251 P HA 0.366 nan 4.420 nan 0.000 0.297 251 P C -1.423 175.845 177.300 -0.054 0.000 1.307 251 P CA -0.568 62.234 63.100 -0.495 0.000 0.773 251 P CB 0.792 32.180 31.700 -0.521 0.000 1.265 252 N N -0.292 118.418 118.700 0.017 0.000 2.408 252 N HA 0.144 4.899 4.740 0.025 0.000 0.257 252 N C 0.290 175.848 175.510 0.080 0.000 1.064 252 N CA -0.260 52.828 53.050 0.063 0.000 0.952 252 N CB 0.243 38.769 38.487 0.064 0.000 1.093 252 N HN 0.359 nan 8.380 nan 0.000 0.490 253 S N 0.703 116.447 115.700 0.073 0.000 2.601 253 S HA 0.127 4.612 4.470 0.025 0.000 0.244 253 S C 0.576 175.226 174.600 0.082 0.000 1.001 253 S CA -0.423 57.821 58.200 0.074 0.000 0.984 253 S CB -0.768 62.459 63.200 0.045 0.000 0.842 253 S HN 0.630 nan 8.310 nan 0.000 0.474 254 T N -0.426 114.194 114.554 0.109 0.000 2.880 254 T HA 0.409 4.774 4.350 0.025 0.000 0.279 254 T C 0.678 175.499 174.700 0.202 0.000 0.990 254 T CA -0.778 61.387 62.100 0.109 0.000 0.938 254 T CB 0.476 69.390 68.868 0.076 0.000 1.206 254 T HN 0.056 nan 8.240 nan 0.000 0.573 255 N N -0.033 118.767 118.700 0.166 0.000 2.398 255 N HA 0.175 4.930 4.740 0.025 0.000 0.188 255 N C -0.291 175.364 175.510 0.242 0.000 1.122 255 N CA 0.137 53.325 53.050 0.229 0.000 0.866 255 N CB -0.121 38.445 38.487 0.130 0.000 0.970 255 N HN 0.519 nan 8.380 nan 0.000 0.462 256 L N 2.970 124.248 121.223 0.091 0.000 2.282 256 L HA 0.382 4.737 4.340 0.025 0.000 0.288 256 L C -2.141 174.528 176.870 -0.335 0.000 1.033 256 L CA -1.840 52.971 54.840 -0.049 0.000 0.807 256 L CB 1.649 43.700 42.059 -0.012 0.000 1.209 256 L HN -0.232 nan 8.230 nan 0.000 0.423 257 P HA 0.043 nan 4.420 nan 0.000 0.268 257 P C -0.027 177.128 177.300 -0.242 0.000 1.204 257 P CA -0.358 62.371 63.100 -0.619 0.000 0.768 257 P CB 1.257 32.854 31.700 -0.172 0.000 0.842 258 R N 2.580 122.961 120.500 -0.198 0.000 2.115 258 R HA -0.029 4.326 4.340 0.025 0.000 0.230 258 R C 0.724 177.032 176.300 0.013 0.000 1.111 258 R CA 1.161 57.232 56.100 -0.048 0.000 0.976 258 R CB -0.367 29.933 30.300 0.000 0.000 0.870 258 R HN 0.453 nan 8.270 nan 0.000 0.445 259 N N -0.784 117.949 118.700 0.055 0.000 2.762 259 N HA 0.217 4.972 4.740 0.025 0.000 0.252 259 N C -2.445 173.118 175.510 0.089 0.000 1.269 259 N CA -2.091 51.002 53.050 0.072 0.000 0.799 259 N CB 1.449 39.998 38.487 0.103 0.000 1.173 259 N HN -0.175 nan 8.380 nan 0.000 0.516 260 P HA -0.146 nan 4.420 nan 0.000 0.217 260 P C 1.267 178.540 177.300 -0.044 0.000 1.148 260 P CA 1.292 64.409 63.100 0.029 0.000 0.828 260 P CB 0.259 31.963 31.700 0.007 0.000 0.783 261 S N -2.177 113.478 115.700 -0.076 0.000 2.469 261 S HA -0.075 4.410 4.470 0.025 0.000 0.238 261 S C 1.548 176.027 174.600 -0.202 0.000 0.998 261 S CA 1.015 59.139 58.200 -0.127 0.000 0.957 261 S CB -0.822 62.304 63.200 -0.124 0.000 0.764 261 S HN -0.013 nan 8.310 nan 0.000 0.514 262 M N 0.779 120.236 119.600 -0.239 0.000 2.404 262 M HA 0.458 4.953 4.480 0.025 0.000 0.271 262 M C 1.778 177.762 176.300 -0.527 0.000 1.128 262 M CA 0.033 55.121 55.300 -0.353 0.000 0.982 262 M CB -0.451 31.818 32.600 -0.550 0.000 1.445 262 M HN 0.504 nan 8.290 nan 0.000 0.495 263 A N 0.060 122.551 122.820 -0.548 0.000 2.015 263 A HA -0.071 4.264 4.320 0.025 0.000 0.219 263 A C 0.437 177.578 177.584 -0.737 0.000 1.163 263 A CA 1.008 52.438 52.037 -1.013 0.000 0.646 263 A CB -0.386 18.405 19.000 -0.349 0.000 0.806 263 A HN 0.323 nan 8.150 nan 0.000 0.448 264 D N -2.178 117.985 120.400 -0.395 0.000 2.256 264 D HA 0.347 5.002 4.640 0.025 0.000 0.250 264 D C 0.626 176.835 176.300 -0.153 0.000 1.093 264 D CA -0.341 53.535 54.000 -0.205 0.000 0.882 264 D CB 0.583 41.309 40.800 -0.124 0.000 1.185 264 D HN 0.275 nan 8.370 nan 0.000 0.437 265 Y N 2.532 122.746 120.300 -0.143 0.000 2.128 265 Y HA -0.249 4.317 4.550 0.026 0.000 0.284 265 Y C 1.651 177.536 175.900 -0.025 0.000 1.154 265 Y CA 1.822 59.880 58.100 -0.070 0.000 1.149 265 Y CB 0.132 38.582 38.460 -0.017 0.000 0.976 265 Y HN 0.511 nan 8.280 nan 0.000 0.505 266 E N -0.087 120.118 120.200 0.010 0.000 2.118 266 E HA -0.244 4.121 4.350 0.025 0.000 0.195 266 E C 2.327 178.875 176.600 -0.086 0.000 0.992 266 E CA 0.953 57.328 56.400 -0.043 0.000 0.804 266 E CB -0.331 29.390 29.700 0.034 0.000 0.741 266 E HN 0.618 nan 8.360 nan 0.000 0.458 267 A N 1.430 124.186 122.820 -0.107 0.000 1.898 267 A HA -0.154 4.181 4.320 0.025 0.000 0.216 267 A C 2.059 179.605 177.584 -0.062 0.000 1.181 267 A CA 1.044 53.022 52.037 -0.099 0.000 0.620 267 A CB -0.253 18.653 19.000 -0.158 0.000 0.819 267 A HN 0.071 nan 8.150 nan 0.000 0.442 268 R N -1.175 119.249 120.500 -0.127 0.000 2.075 268 R HA -0.042 4.313 4.340 0.025 0.000 0.232 268 R C 1.981 178.298 176.300 0.029 0.000 1.126 268 R CA 1.355 57.431 56.100 -0.039 0.000 0.963 268 R CB -0.533 29.760 30.300 -0.012 0.000 0.858 268 R HN 0.496 nan 8.270 nan 0.000 0.435 269 I N 0.722 121.197 120.570 -0.158 0.000 2.361 269 I HA -0.243 3.942 4.170 0.025 0.000 0.251 269 I C 1.884 178.059 176.117 0.096 0.000 1.133 269 I CA 1.030 62.283 61.300 -0.078 0.000 1.413 269 I CB -0.274 37.487 38.000 -0.399 0.000 1.073 269 I HN 0.020 nan 8.210 nan 0.000 0.424 270 F N 1.199 121.108 119.950 -0.068 0.000 2.216 270 F HA -0.253 4.276 4.527 0.002 0.000 0.300 270 F C 2.647 178.416 175.800 -0.052 0.000 1.085 270 F CA 1.943 59.916 58.000 -0.045 0.000 1.326 270 F CB -0.955 38.005 39.000 -0.067 0.000 1.027 270 F HN 0.267 nan 8.300 nan 0.000 0.497 271 T N -2.571 111.880 114.554 -0.172 0.000 3.051 271 T HA -0.182 4.183 4.350 0.025 0.000 0.269 271 T C 1.313 175.703 174.700 -0.517 0.000 1.127 271 T CA 0.983 62.858 62.100 -0.376 0.000 1.107 271 T CB -1.155 67.505 68.868 -0.346 0.000 0.898 271 T HN 0.272 nan 8.240 nan 0.000 0.517 272 F N 1.103 120.933 119.950 -0.200 0.000 2.639 272 F HA 0.495 5.035 4.527 0.023 0.000 0.300 272 F C 2.212 177.980 175.800 -0.055 0.000 1.109 272 F CA -0.744 57.173 58.000 -0.139 0.000 1.335 272 F CB -0.119 38.693 39.000 -0.314 0.000 1.014 272 F HN 0.234 nan 8.300 nan 0.000 0.537 273 G N 0.184 108.940 108.800 -0.072 0.000 2.450 273 G HA2 -0.253 3.722 3.960 0.025 0.000 0.220 273 G HA3 -0.253 3.722 3.960 0.025 0.000 0.220 273 G C 1.429 176.338 174.900 0.016 0.000 1.130 273 G CA 1.602 46.653 45.100 -0.082 0.000 0.760 273 G HN 0.375 nan 8.290 nan 0.000 0.557 274 T N -4.339 110.243 114.554 0.047 0.000 3.293 274 T HA 0.218 4.583 4.350 0.025 0.000 0.276 274 T C 0.192 174.997 174.700 0.174 0.000 1.003 274 T CA -0.760 61.382 62.100 0.070 0.000 0.916 274 T CB -0.282 68.593 68.868 0.012 0.000 1.134 274 T HN 0.302 nan 8.240 nan 0.000 0.530 275 W N 3.073 124.406 121.300 0.055 0.000 2.368 275 W HA 0.311 4.983 4.660 0.020 0.000 0.316 275 W C 0.542 177.081 176.519 0.034 0.000 1.375 275 W CA -0.876 56.554 57.345 0.142 0.000 1.261 275 W CB 0.511 30.139 29.460 0.280 0.000 1.298 275 W HN 0.516 nan 8.180 nan 0.000 0.539 276 I N 3.431 123.717 120.570 -0.473 0.000 4.018 276 I HA 0.166 4.351 4.170 0.025 0.000 0.337 276 I C -0.557 175.094 176.117 -0.777 0.000 1.327 276 I CA -0.354 60.604 61.300 -0.570 0.000 1.100 276 I CB -0.233 37.395 38.000 -0.619 0.000 1.025 276 I HN 0.124 nan 8.210 nan 0.000 0.396 277 Y N 2.106 121.888 120.300 -0.865 0.000 2.307 277 Y HA 0.289 4.853 4.550 0.024 0.000 0.324 277 Y C 2.149 177.941 175.900 -0.179 0.000 1.238 277 Y CA 0.114 57.879 58.100 -0.559 0.000 1.280 277 Y CB 1.033 39.046 38.460 -0.745 0.000 1.248 277 Y HN 0.072 nan 8.280 nan 0.000 0.508 278 S N 0.259 116.014 115.700 0.091 0.000 2.370 278 S HA -0.146 4.339 4.470 0.025 0.000 0.226 278 S C 0.996 175.694 174.600 0.164 0.000 1.033 278 S CA 0.613 58.879 58.200 0.110 0.000 1.011 278 S CB -0.790 62.467 63.200 0.094 0.000 0.852 278 S HN 0.505 nan 8.310 nan 0.000 0.457 279 V N 4.312 124.349 119.914 0.204 0.000 2.584 279 V HA 0.031 4.166 4.120 0.025 0.000 0.303 279 V C 0.471 176.629 176.094 0.106 0.000 1.035 279 V CA -0.138 62.231 62.300 0.115 0.000 1.172 279 V CB -0.463 31.339 31.823 -0.035 0.000 0.896 279 V HN 0.611 nan 8.190 nan 0.000 0.486 280 N N 5.798 124.485 118.700 -0.021 0.000 2.411 280 N HA -0.009 4.746 4.740 0.025 0.000 0.261 280 N C 1.233 176.536 175.510 -0.345 0.000 1.248 280 N CA 0.579 53.573 53.050 -0.093 0.000 0.885 280 N CB 0.858 39.305 38.487 -0.066 0.000 1.062 280 N HN 0.891 nan 8.380 nan 0.000 0.471 281 K N 3.271 123.404 120.400 -0.445 0.000 2.057 281 K HA -0.143 4.192 4.320 0.025 0.000 0.206 281 K C 0.888 177.043 176.600 -0.742 0.000 1.050 281 K CA 1.175 56.865 56.287 -0.994 0.000 0.935 281 K CB -0.018 32.022 32.500 -0.767 0.000 0.715 281 K HN 0.378 nan 8.250 nan 0.000 0.439 282 E N 1.603 121.610 120.200 -0.322 0.000 2.051 282 E HA -0.161 4.204 4.350 0.025 0.000 0.192 282 E C 2.220 178.766 176.600 -0.090 0.000 0.991 282 E CA 1.605 57.948 56.400 -0.096 0.000 0.799 282 E CB -0.184 29.523 29.700 0.012 0.000 0.748 282 E HN 0.420 nan 8.360 nan 0.000 0.449 283 Q N -0.089 119.619 119.800 -0.153 0.000 2.084 283 Q HA -0.110 4.245 4.340 0.025 0.000 0.202 283 Q C 2.274 178.139 176.000 -0.226 0.000 0.978 283 Q CA 1.037 56.758 55.803 -0.136 0.000 0.844 283 Q CB -0.160 28.518 28.738 -0.100 0.000 0.898 283 Q HN 0.276 nan 8.270 nan 0.000 0.426 284 L N -0.039 120.957 121.223 -0.379 0.000 2.017 284 L HA -0.194 4.161 4.340 0.025 0.000 0.208 284 L C 2.516 179.295 176.870 -0.152 0.000 1.073 284 L CA 1.071 55.698 54.840 -0.353 0.000 0.745 284 L CB -0.590 40.982 42.059 -0.812 0.000 0.894 284 L HN 0.228 nan 8.230 nan 0.000 0.432 285 A N -0.008 122.652 122.820 -0.266 0.000 1.902 285 A HA -0.258 4.077 4.320 0.025 0.000 0.217 285 A C 2.389 180.059 177.584 0.144 0.000 1.181 285 A CA 1.869 53.880 52.037 -0.044 0.000 0.623 285 A CB -0.590 18.247 19.000 -0.271 0.000 0.818 285 A HN 0.357 nan 8.150 nan 0.000 0.443 286 R N -0.293 120.320 120.500 0.188 0.000 2.120 286 R HA -0.027 4.328 4.340 0.025 0.000 0.234 286 R C 1.851 178.132 176.300 -0.032 0.000 1.123 286 R CA 1.259 57.478 56.100 0.199 0.000 0.975 286 R CB -0.343 30.028 30.300 0.118 0.000 0.866 286 R HN 0.405 nan 8.270 nan 0.000 0.446 287 A N -0.566 121.977 122.820 -0.461 0.000 2.235 287 A HA 0.217 4.552 4.320 0.025 0.000 0.208 287 A C 1.330 178.617 177.584 -0.494 0.000 1.172 287 A CA 0.730 52.044 52.037 -1.205 0.000 0.786 287 A CB -0.306 18.142 19.000 -0.919 0.000 0.804 287 A HN 0.602 nan 8.150 nan 0.000 0.479 288 G N -2.238 106.512 108.800 -0.082 0.000 2.176 288 G HA2 -0.229 3.747 3.960 0.025 0.000 0.232 288 G HA3 -0.229 3.747 3.960 0.025 0.000 0.232 288 G C -0.040 174.819 174.900 -0.069 0.000 0.986 288 G CA 0.104 45.194 45.100 -0.017 0.000 0.643 288 G HN 0.323 nan 8.290 nan 0.000 0.522 289 F N 0.629 120.652 119.950 0.122 0.000 2.371 289 F HA 0.728 5.269 4.527 0.024 0.000 0.329 289 F C 0.593 176.516 175.800 0.205 0.000 1.107 289 F CA -0.837 57.205 58.000 0.069 0.000 1.137 289 F CB 0.815 39.806 39.000 -0.015 0.000 1.214 289 F HN 0.299 nan 8.300 nan 0.000 0.536 290 Y N -0.452 120.001 120.300 0.256 0.000 2.534 290 Y HA 0.819 5.384 4.550 0.025 0.000 0.345 290 Y C -0.829 174.890 175.900 -0.302 0.000 1.031 290 Y CA -2.320 55.734 58.100 -0.077 0.000 1.022 290 Y CB 0.530 38.947 38.460 -0.070 0.000 1.292 290 Y HN 0.774 nan 8.280 nan 0.000 0.459 291 A N 3.560 125.927 122.820 -0.755 0.000 2.388 291 A HA 0.426 4.761 4.320 0.025 0.000 0.257 291 A C 0.424 177.927 177.584 -0.135 0.000 1.095 291 A CA -0.622 51.111 52.037 -0.507 0.000 0.791 291 A CB 0.169 18.756 19.000 -0.688 0.000 1.029 291 A HN 1.025 nan 8.150 nan 0.000 0.489 292 L N 2.028 123.222 121.223 -0.050 0.000 2.509 292 L HA 0.181 4.536 4.340 0.025 0.000 0.222 292 L C 1.715 178.603 176.870 0.030 0.000 1.123 292 L CA 0.850 55.702 54.840 0.021 0.000 0.856 292 L CB -0.404 41.659 42.059 0.006 0.000 0.985 292 L HN 1.162 nan 8.230 nan 0.000 0.456 293 G N 1.219 110.042 108.800 0.039 0.000 2.147 293 G HA2 -0.265 3.710 3.960 0.025 0.000 0.244 293 G HA3 -0.265 3.710 3.960 0.025 0.000 0.244 293 G C 0.012 174.944 174.900 0.054 0.000 1.005 293 G CA -0.057 45.073 45.100 0.050 0.000 0.713 293 G HN 0.511 nan 8.290 nan 0.000 0.515 294 E N 0.039 120.274 120.200 0.057 0.000 2.593 294 E HA 0.503 4.868 4.350 0.025 0.000 0.232 294 E C 1.067 177.692 176.600 0.041 0.000 1.026 294 E CA -0.000 56.423 56.400 0.039 0.000 0.772 294 E CB 0.754 30.465 29.700 0.019 0.000 1.310 294 E HN 1.286 nan 8.360 nan 0.000 0.413 295 G N 3.560 112.399 108.800 0.064 0.000 2.550 295 G HA2 -0.355 3.620 3.960 0.025 0.000 0.277 295 G HA3 -0.355 3.620 3.960 0.025 0.000 0.277 295 G C 0.284 175.118 174.900 -0.110 0.000 1.190 295 G CA 0.342 45.472 45.100 0.052 0.000 0.971 295 G HN 0.659 nan 8.290 nan 0.000 0.559 296 D N 0.925 121.088 120.400 -0.396 0.000 2.463 296 D HA 0.204 4.859 4.640 0.025 0.000 0.224 296 D C 0.561 176.934 176.300 0.122 0.000 1.174 296 D CA -0.013 53.651 54.000 -0.560 0.000 0.829 296 D CB -0.098 39.993 40.800 -1.181 0.000 0.993 296 D HN 0.605 nan 8.370 nan 0.000 0.497 297 K N 0.471 120.920 120.400 0.082 0.000 2.368 297 K HA 0.335 4.670 4.320 0.025 0.000 0.282 297 K C 0.109 176.764 176.600 0.092 0.000 1.035 297 K CA -0.292 56.047 56.287 0.087 0.000 0.973 297 K CB 1.647 34.155 32.500 0.013 0.000 0.957 297 K HN 0.132 nan 8.250 nan 0.000 0.474 298 V N -0.585 119.367 119.914 0.064 0.000 3.078 298 V HA 0.620 4.755 4.120 0.025 0.000 0.311 298 V C -1.019 175.013 176.094 -0.105 0.000 1.138 298 V CA -1.115 61.145 62.300 -0.067 0.000 1.007 298 V CB 2.116 33.910 31.823 -0.047 0.000 1.045 298 V HN 0.676 nan 8.190 nan 0.000 0.432 299 K N 0.963 121.209 120.400 -0.257 0.000 2.469 299 K HA 0.628 4.963 4.320 0.025 0.000 0.254 299 K C -1.389 175.172 176.600 -0.066 0.000 0.939 299 K CA -0.474 55.714 56.287 -0.164 0.000 0.812 299 K CB 2.230 34.537 32.500 -0.322 0.000 1.301 299 K HN 1.018 nan 8.250 nan 0.000 0.433 300 C N 3.874 123.202 119.300 0.047 0.000 2.514 300 C HA 0.237 4.712 4.460 0.025 0.000 0.392 300 C C 1.843 176.872 174.990 0.065 0.000 1.294 300 C CA -0.617 58.316 59.018 -0.141 0.000 1.957 300 C CB -1.302 26.233 27.740 -0.342 0.000 2.541 300 C HN 0.933 nan 8.230 nan 0.000 0.569 301 F N 3.682 123.736 119.950 0.173 0.000 2.333 301 F HA -0.036 4.507 4.527 0.027 0.000 0.300 301 F C 2.021 177.871 175.800 0.085 0.000 1.083 301 F CA 1.883 60.013 58.000 0.216 0.000 1.395 301 F CB -0.785 38.254 39.000 0.065 0.000 1.056 301 F HN 0.817 nan 8.300 nan 0.000 0.529 302 H N 0.810 119.247 119.070 -1.055 0.000 2.316 302 H HA -0.007 4.564 4.556 0.025 0.000 0.314 302 H C 2.307 177.478 175.328 -0.262 0.000 1.057 302 H CA 1.947 57.531 56.048 -0.773 0.000 1.402 302 H CB -0.377 28.827 29.762 -0.929 0.000 1.443 302 H HN 0.433 nan 8.280 nan 0.000 0.559 303 C N -0.227 119.097 119.300 0.039 0.000 2.514 303 C HA 0.418 4.893 4.460 0.025 0.000 0.271 303 C C 1.860 176.840 174.990 -0.017 0.000 1.399 303 C CA 0.546 59.596 59.018 0.054 0.000 1.765 303 C CB -0.459 27.324 27.740 0.072 0.000 1.893 303 C HN 0.789 nan 8.230 nan 0.000 0.531 304 G N 0.442 109.226 108.800 -0.027 0.000 2.162 304 G HA2 0.007 3.982 3.960 0.025 0.000 0.260 304 G HA3 0.007 3.982 3.960 0.025 0.000 0.260 304 G C 0.438 175.356 174.900 0.030 0.000 0.976 304 G CA 0.286 45.414 45.100 0.047 0.000 0.655 304 G HN 1.258 nan 8.290 nan 0.000 0.533 305 G N 0.051 108.660 108.800 -0.318 0.000 2.398 305 G HA2 0.632 4.607 3.960 0.025 0.000 0.246 305 G HA3 0.632 4.607 3.960 0.025 0.000 0.246 305 G C 0.537 175.273 174.900 -0.273 0.000 1.289 305 G CA 0.586 45.146 45.100 -0.901 0.000 0.869 305 G HN 1.229 nan 8.290 nan 0.000 0.543 306 G N 0.173 109.001 108.800 0.047 0.000 2.400 306 G HA2 0.618 4.593 3.960 0.025 0.000 0.333 306 G HA3 0.618 4.593 3.960 0.025 0.000 0.333 306 G C -0.813 174.146 174.900 0.099 0.000 1.143 306 G CA -0.677 44.475 45.100 0.087 0.000 0.914 306 G HN 0.624 nan 8.290 nan 0.000 0.480 307 L N 0.713 121.911 121.223 -0.040 0.000 2.431 307 L HA 0.695 5.050 4.340 0.025 0.000 0.266 307 L C -0.001 176.748 176.870 -0.201 0.000 0.978 307 L CA -0.656 54.038 54.840 -0.244 0.000 0.822 307 L CB 2.770 44.569 42.059 -0.435 0.000 1.310 307 L HN 0.684 nan 8.230 nan 0.000 0.409 308 T N -1.015 113.306 114.554 -0.389 0.000 2.696 308 T HA 0.363 4.728 4.350 0.025 0.000 0.291 308 T C -1.515 172.961 174.700 -0.373 0.000 1.095 308 T CA -0.247 61.714 62.100 -0.232 0.000 1.026 308 T CB 1.186 69.984 68.868 -0.117 0.000 1.390 308 T HN 0.674 nan 8.240 nan 0.000 0.513 309 D N 0.676 120.980 120.400 -0.159 0.000 2.705 309 D HA -0.125 4.530 4.640 0.025 0.000 0.240 309 D C -1.167 175.059 176.300 -0.124 0.000 1.137 309 D CA 0.785 54.714 54.000 -0.118 0.000 0.677 309 D CB -1.151 39.564 40.800 -0.142 0.000 1.049 309 D HN 0.408 nan 8.370 nan 0.000 0.427 310 W N 0.811 122.074 121.300 -0.060 0.000 2.202 310 W HA 0.272 4.949 4.660 0.028 0.000 0.332 310 W C 1.322 177.857 176.519 0.027 0.000 1.263 310 W CA -0.199 57.143 57.345 -0.005 0.000 1.223 310 W CB 0.612 30.087 29.460 0.024 0.000 1.128 310 W HN -0.282 nan 8.180 nan 0.000 0.573 311 K N 2.819 123.396 120.400 0.295 0.000 2.098 311 K HA 0.265 4.600 4.320 0.025 0.000 0.258 311 K C -1.678 175.057 176.600 0.225 0.000 0.973 311 K CA -2.141 54.266 56.287 0.200 0.000 0.898 311 K CB 0.425 33.010 32.500 0.141 0.000 1.057 311 K HN 0.032 nan 8.250 nan 0.000 0.447 312 P HA -0.235 nan 4.420 nan 0.000 0.217 312 P C 0.944 178.327 177.300 0.137 0.000 1.162 312 P CA 1.852 65.035 63.100 0.138 0.000 0.901 312 P CB 0.220 31.978 31.700 0.098 0.000 0.793 313 S N -2.546 113.232 115.700 0.130 0.000 2.575 313 S HA 0.083 4.568 4.470 0.025 0.000 0.215 313 S C 0.640 175.334 174.600 0.157 0.000 0.966 313 S CA -0.280 57.994 58.200 0.123 0.000 0.911 313 S CB -0.764 62.495 63.200 0.098 0.000 0.780 313 S HN 0.142 nan 8.310 nan 0.000 0.514 314 E N 2.303 122.627 120.200 0.208 0.000 2.467 314 E HA -0.016 4.349 4.350 0.025 0.000 0.264 314 E C -0.646 176.125 176.600 0.286 0.000 1.020 314 E CA 0.377 56.938 56.400 0.268 0.000 0.945 314 E CB 0.313 30.242 29.700 0.381 0.000 0.942 314 E HN 0.381 nan 8.360 nan 0.000 0.449 315 D N 3.368 123.951 120.400 0.305 0.000 2.349 315 D HA 0.128 4.783 4.640 0.025 0.000 0.232 315 D C -1.988 174.573 176.300 0.435 0.000 1.071 315 D CA -2.264 51.923 54.000 0.313 0.000 0.832 315 D CB 1.526 42.507 40.800 0.301 0.000 1.086 315 D HN 0.052 nan 8.370 nan 0.000 0.504 316 P HA -0.128 nan 4.420 nan 0.000 0.215 316 P C 1.085 178.770 177.300 0.640 0.000 1.157 316 P CA 1.276 64.659 63.100 0.472 0.000 0.874 316 P CB 0.078 31.843 31.700 0.109 0.000 0.790 317 W N 0.135 121.717 121.300 0.471 0.000 2.358 317 W HA -0.154 4.522 4.660 0.027 0.000 0.303 317 W C 2.608 179.448 176.519 0.534 0.000 1.208 317 W CA 0.786 58.401 57.345 0.450 0.000 1.274 317 W CB -0.318 29.270 29.460 0.213 0.000 1.138 317 W HN 0.060 nan 8.180 nan 0.000 0.515 318 E N -0.114 120.517 120.200 0.719 0.000 2.110 318 E HA -0.257 4.108 4.350 0.025 0.000 0.193 318 E C 2.148 178.983 176.600 0.391 0.000 0.988 318 E CA 1.129 57.822 56.400 0.489 0.000 0.804 318 E CB -0.041 29.859 29.700 0.333 0.000 0.745 318 E HN 0.175 nan 8.360 nan 0.000 0.458 319 Q N -0.506 119.571 119.800 0.461 0.000 2.172 319 Q HA -0.151 4.204 4.340 0.025 0.000 0.200 319 Q C 1.903 178.252 176.000 0.581 0.000 0.964 319 Q CA 1.327 57.372 55.803 0.404 0.000 0.855 319 Q CB -0.409 28.498 28.738 0.282 0.000 0.918 319 Q HN 0.591 nan 8.270 nan 0.000 0.444 320 H N 0.076 119.549 119.070 0.671 0.000 2.321 320 H HA -0.077 4.494 4.556 0.025 0.000 0.300 320 H C 1.846 177.519 175.328 0.575 0.000 1.087 320 H CA 1.254 57.777 56.048 0.791 0.000 1.319 320 H CB 0.372 30.631 29.762 0.828 0.000 1.379 320 H HN 0.278 nan 8.280 nan 0.000 0.501 321 A N 0.837 124.029 122.820 0.620 0.000 1.929 321 A HA -0.141 4.195 4.320 0.025 0.000 0.216 321 A C 2.242 179.990 177.584 0.273 0.000 1.176 321 A CA 1.443 53.709 52.037 0.381 0.000 0.628 321 A CB -0.443 18.740 19.000 0.305 0.000 0.816 321 A HN 0.453 nan 8.150 nan 0.000 0.444 322 K N -1.353 119.101 120.400 0.090 0.000 2.032 322 K HA -0.206 4.129 4.320 0.025 0.000 0.209 322 K C 1.721 178.055 176.600 -0.443 0.000 1.048 322 K CA 1.961 58.057 56.287 -0.318 0.000 0.927 322 K CB -0.291 31.906 32.500 -0.505 0.000 0.712 322 K HN 0.658 nan 8.250 nan 0.000 0.441 323 W N -0.982 120.258 121.300 -0.099 0.000 2.704 323 W HA 0.088 4.763 4.660 0.025 0.000 0.266 323 W C 0.167 176.261 176.519 -0.708 0.000 1.266 323 W CA -0.206 56.853 57.345 -0.475 0.000 1.377 323 W CB 0.406 29.395 29.460 -0.786 0.000 1.082 323 W HN -0.004 nan 8.180 nan 0.000 0.608 324 Y N 0.576 121.109 120.300 0.388 0.000 2.473 324 Y HA 0.249 4.814 4.550 0.026 0.000 0.345 324 Y C -1.586 174.432 175.900 0.197 0.000 0.932 324 Y CA -2.136 56.124 58.100 0.268 0.000 1.124 324 Y CB 0.049 38.711 38.460 0.336 0.000 1.162 324 Y HN -0.198 nan 8.280 nan 0.000 0.629 325 P HA -0.160 nan 4.420 nan 0.000 0.221 325 P C 1.458 178.765 177.300 0.013 0.000 1.145 325 P CA 1.549 64.669 63.100 0.034 0.000 0.795 325 P CB 0.311 31.877 31.700 -0.224 0.000 0.775 326 G N -0.673 108.158 108.800 0.051 0.000 2.920 326 G HA2 -0.088 3.887 3.960 0.025 0.000 0.208 326 G HA3 -0.088 3.887 3.960 0.025 0.000 0.208 326 G C 0.431 175.356 174.900 0.043 0.000 1.159 326 G CA -0.205 44.913 45.100 0.029 0.000 0.784 326 G HN 0.395 nan 8.290 nan 0.000 0.535 327 C N 1.746 121.096 119.300 0.082 0.000 2.633 327 C HA 0.304 4.779 4.460 0.025 0.000 0.415 327 C C 1.862 176.801 174.990 -0.084 0.000 1.393 327 C CA -0.554 58.493 59.018 0.049 0.000 1.700 327 C CB 0.281 28.099 27.740 0.129 0.000 2.541 327 C HN 0.342 nan 8.230 nan 0.000 0.603 328 K N 3.848 124.134 120.400 -0.190 0.000 2.296 328 K HA -0.089 4.246 4.320 0.025 0.000 0.200 328 K C 1.385 177.768 176.600 -0.361 0.000 1.048 328 K CA 1.335 57.456 56.287 -0.276 0.000 0.966 328 K CB -0.392 31.971 32.500 -0.229 0.000 0.754 328 K HN 0.961 nan 8.250 nan 0.000 0.466 329 Y N 1.550 121.472 120.300 -0.630 0.000 2.263 329 Y HA -0.146 4.420 4.550 0.026 0.000 0.292 329 Y C 2.056 177.885 175.900 -0.119 0.000 1.130 329 Y CA 0.737 58.648 58.100 -0.314 0.000 1.179 329 Y CB -0.246 38.072 38.460 -0.236 0.000 0.998 329 Y HN -0.054 nan 8.280 nan 0.000 0.532 330 L N 0.071 121.179 121.223 -0.192 0.000 1.989 330 L HA -0.167 4.188 4.340 0.025 0.000 0.211 330 L C 2.273 178.927 176.870 -0.360 0.000 1.071 330 L CA 1.958 56.628 54.840 -0.284 0.000 0.749 330 L CB -1.338 40.563 42.059 -0.262 0.000 0.890 330 L HN 0.386 nan 8.230 nan 0.000 0.431 331 L N 0.189 121.267 121.223 -0.242 0.000 1.971 331 L HA -0.271 4.084 4.340 0.025 0.000 0.215 331 L C 2.571 179.293 176.870 -0.246 0.000 1.072 331 L CA 2.468 57.186 54.840 -0.202 0.000 0.758 331 L CB -1.166 40.810 42.059 -0.139 0.000 0.889 331 L HN 0.628 nan 8.230 nan 0.000 0.433 332 E N -1.414 118.639 120.200 -0.246 0.000 2.097 332 E HA -0.281 4.084 4.350 0.025 0.000 0.196 332 E C 1.951 178.371 176.600 -0.300 0.000 1.000 332 E CA 1.646 57.911 56.400 -0.224 0.000 0.804 332 E CB -0.004 29.596 29.700 -0.167 0.000 0.740 332 E HN 0.623 nan 8.360 nan 0.000 0.454 333 Q N -0.500 119.017 119.800 -0.473 0.000 2.204 333 Q HA 0.006 4.361 4.340 0.025 0.000 0.198 333 Q C 1.715 177.326 176.000 -0.648 0.000 0.946 333 Q CA 0.794 56.276 55.803 -0.536 0.000 0.859 333 Q CB 0.290 28.644 28.738 -0.639 0.000 0.946 333 Q HN 0.136 nan 8.270 nan 0.000 0.474 334 K N -0.434 119.518 120.400 -0.748 0.000 2.367 334 K HA 0.263 4.598 4.320 0.025 0.000 0.195 334 K C 0.589 176.961 176.600 -0.380 0.000 1.060 334 K CA 0.684 56.513 56.287 -0.763 0.000 1.022 334 K CB 1.093 32.936 32.500 -1.096 0.000 0.894 334 K HN 0.233 nan 8.250 nan 0.000 0.540 335 G N 1.921 110.563 108.800 -0.263 0.000 2.712 335 G HA2 -0.256 3.719 3.960 0.025 0.000 0.686 335 G HA3 -0.256 3.719 3.960 0.025 0.000 0.686 335 G C 0.276 175.135 174.900 -0.068 0.000 1.321 335 G CA 0.007 45.023 45.100 -0.141 0.000 0.813 335 G HN 0.113 nan 8.290 nan 0.000 0.599 336 Q N -0.113 119.652 119.800 -0.059 0.000 2.167 336 Q HA 0.012 4.368 4.340 0.025 0.000 0.202 336 Q C 2.407 178.393 176.000 -0.024 0.000 0.970 336 Q CA 2.720 58.496 55.803 -0.044 0.000 0.855 336 Q CB -0.149 28.558 28.738 -0.050 0.000 0.911 336 Q HN 0.794 nan 8.270 nan 0.000 0.438 337 E N -1.140 119.052 120.200 -0.013 0.000 2.077 337 E HA -0.226 4.139 4.350 0.025 0.000 0.193 337 E C 1.684 178.294 176.600 0.017 0.000 0.989 337 E CA 1.189 57.587 56.400 -0.005 0.000 0.800 337 E CB -0.320 29.379 29.700 -0.002 0.000 0.746 337 E HN 0.452 nan 8.360 nan 0.000 0.452 338 Y N 1.594 121.843 120.300 -0.085 0.000 2.128 338 Y HA -0.254 4.311 4.550 0.025 0.000 0.284 338 Y C 1.989 177.863 175.900 -0.043 0.000 1.154 338 Y CA 1.624 59.677 58.100 -0.080 0.000 1.149 338 Y CB -0.205 38.171 38.460 -0.141 0.000 0.976 338 Y HN -0.055 nan 8.280 nan 0.000 0.505 339 I N 0.204 120.778 120.570 0.007 0.000 2.142 339 I HA -0.360 3.825 4.170 0.025 0.000 0.240 339 I C 1.995 178.080 176.117 -0.053 0.000 1.078 339 I CA 1.551 62.828 61.300 -0.039 0.000 1.343 339 I CB -0.632 37.355 38.000 -0.021 0.000 1.046 339 I HN 0.261 nan 8.210 nan 0.000 0.405 340 N N 1.259 119.919 118.700 -0.066 0.000 2.149 340 N HA -0.189 4.567 4.740 0.025 0.000 0.188 340 N C 1.548 177.038 175.510 -0.034 0.000 1.019 340 N CA 1.449 54.465 53.050 -0.057 0.000 0.857 340 N CB -0.731 37.722 38.487 -0.056 0.000 0.997 340 N HN 0.368 nan 8.380 nan 0.000 0.426 341 N N 0.467 119.120 118.700 -0.078 0.000 2.309 341 N HA 0.022 4.777 4.740 0.025 0.000 0.182 341 N C 1.352 176.784 175.510 -0.130 0.000 1.018 341 N CA 0.320 53.311 53.050 -0.099 0.000 0.876 341 N CB -0.014 38.403 38.487 -0.117 0.000 0.972 341 N HN 0.201 nan 8.380 nan 0.000 0.434 342 I N 0.070 120.548 120.570 -0.154 0.000 2.676 342 I HA -0.145 4.040 4.170 0.025 0.000 0.259 342 I C 0.500 176.475 176.117 -0.236 0.000 1.194 342 I CA 1.224 62.402 61.300 -0.204 0.000 1.473 342 I CB -0.746 37.129 38.000 -0.208 0.000 1.096 342 I HN 0.355 nan 8.210 nan 0.000 0.443 343 H N 1.874 120.845 119.070 -0.164 0.000 2.472 343 H HA 0.280 4.851 4.556 0.025 0.000 0.287 343 H C 0.567 175.830 175.328 -0.109 0.000 1.112 343 H CA -0.466 55.498 56.048 -0.140 0.000 1.021 343 H CB 0.307 29.991 29.762 -0.129 0.000 1.635 343 H HN 0.193 nan 8.280 nan 0.000 0.559 344 L N -0.009 121.198 121.223 -0.027 0.000 2.540 344 L HA 0.114 4.469 4.340 0.025 0.000 0.276 344 L C 1.042 177.891 176.870 -0.035 0.000 1.212 344 L CA -0.065 54.754 54.840 -0.034 0.000 0.893 344 L CB 0.234 42.262 42.059 -0.051 0.000 1.138 344 L HN 0.036 nan 8.230 nan 0.000 0.491 345 T N 0.000 114.539 114.554 -0.026 0.000 3.816 345 T HA 0.000 4.365 4.350 0.025 0.000 0.228 345 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 345 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 345 T HN 0.000 nan 8.240 nan 0.000 0.658