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 1re1_1_B DATA FIRST_RESID 320 DATA SEQUENCE KIPVEADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ YADKLEFMHI DATA SEQUENCE LTRVNRKVAE FHAKKQIPCI VXSMLTKELY FY 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 320 K HA 0.000 nan 4.320 nan 0.000 0.191 320 K C 0.000 176.609 176.600 0.015 0.000 0.988 320 K CA 0.000 56.294 56.287 0.012 0.000 0.838 320 K CB 0.000 32.507 32.500 0.012 0.000 1.064 321 I N -0.133 120.449 120.570 0.020 0.000 3.002 321 I HA 0.720 4.890 4.170 -0.000 0.000 0.310 321 I C -2.317 173.821 176.117 0.035 0.000 1.087 321 I CA -2.628 58.687 61.300 0.026 0.000 1.017 321 I CB 1.508 39.524 38.000 0.026 0.000 1.226 321 I HN 0.376 nan 8.210 nan 0.000 0.443 322 P HA 0.115 nan 4.420 nan 0.000 0.268 322 P C 0.889 178.234 177.300 0.075 0.000 1.205 322 P CA -0.566 62.565 63.100 0.052 0.000 0.771 322 P CB 1.054 32.786 31.700 0.053 0.000 0.858 323 V N -0.471 119.487 119.914 0.073 0.000 2.970 323 V HA -0.076 4.043 4.120 -0.000 0.000 0.260 323 V C 1.236 177.430 176.094 0.166 0.000 1.100 323 V CA 1.351 63.713 62.300 0.103 0.000 1.122 323 V CB -0.778 31.090 31.823 0.075 0.000 0.721 323 V HN 0.379 nan 8.190 nan 0.000 0.483 324 E N 1.201 121.475 120.200 0.123 0.000 2.478 324 E HA 0.364 4.714 4.350 -0.000 0.000 0.194 324 E C 1.231 178.002 176.600 0.285 0.000 1.045 324 E CA 0.662 57.127 56.400 0.109 0.000 0.868 324 E CB 0.374 30.079 29.700 0.008 0.000 0.885 324 E HN 0.773 nan 8.360 nan 0.000 0.505 325 A N 1.421 124.386 122.820 0.243 0.000 2.386 325 A HA 0.090 4.410 4.320 -0.000 0.000 0.246 325 A C 0.316 178.037 177.584 0.228 0.000 1.089 325 A CA 0.002 52.164 52.037 0.207 0.000 0.790 325 A CB 0.181 19.246 19.000 0.108 0.000 1.042 325 A HN 0.241 nan 8.150 nan 0.000 0.497 326 D N -1.736 118.734 120.400 0.117 0.000 2.870 326 D HA -0.156 4.484 4.640 -0.000 0.000 0.228 326 D C -0.850 175.386 176.300 -0.107 0.000 1.147 326 D CA 1.380 55.374 54.000 -0.010 0.000 0.757 326 D CB -1.483 39.268 40.800 -0.082 0.000 1.091 326 D HN 0.377 nan 8.370 nan 0.000 0.429 327 F N -0.101 119.836 119.950 -0.022 0.000 2.522 327 F HA 0.608 5.135 4.527 -0.000 0.000 0.324 327 F C 0.188 175.936 175.800 -0.087 0.000 1.077 327 F CA -1.035 56.904 58.000 -0.102 0.000 0.944 327 F CB 1.681 40.651 39.000 -0.051 0.000 1.175 327 F HN -0.113 nan 8.300 nan 0.000 0.468 328 L N 4.237 125.446 121.223 -0.024 0.000 2.482 328 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 328 L C -2.128 174.676 176.870 -0.110 0.000 0.967 328 L CA -0.683 54.176 54.840 0.032 0.000 0.851 328 L CB 0.969 43.081 42.059 0.087 0.000 1.242 328 L HN 0.427 nan 8.230 nan 0.000 0.404 329 Y N 4.103 124.438 120.300 0.059 0.000 2.334 329 Y HA 0.728 5.277 4.550 -0.000 0.000 0.336 329 Y C 0.442 176.228 175.900 -0.190 0.000 0.960 329 Y CA -0.641 57.382 58.100 -0.128 0.000 1.164 329 Y CB 1.960 40.319 38.460 -0.168 0.000 1.155 329 Y HN 0.739 nan 8.280 nan 0.000 0.478 330 A N 4.563 127.339 122.820 -0.073 0.000 2.412 330 A HA 0.525 4.845 4.320 -0.000 0.000 0.334 330 A C -1.364 176.110 177.584 -0.183 0.000 1.419 330 A CA -0.527 51.522 52.037 0.020 0.000 0.930 330 A CB -0.560 18.589 19.000 0.249 0.000 1.149 330 A HN 0.690 nan 8.150 nan 0.000 0.515 331 Y N 1.405 121.643 120.300 -0.103 0.000 2.319 331 Y HA 0.196 4.746 4.550 -0.000 0.000 0.328 331 Y C 1.873 177.284 175.900 -0.814 0.000 1.133 331 Y CA 0.559 58.476 58.100 -0.306 0.000 1.265 331 Y CB 1.360 39.721 38.460 -0.164 0.000 1.218 331 Y HN 0.785 nan 8.280 nan 0.000 0.508 332 S N -0.150 115.005 115.700 -0.908 0.000 2.507 332 S HA -0.023 4.447 4.470 -0.000 0.000 0.235 332 S C 0.682 175.011 174.600 -0.451 0.000 0.988 332 S CA 0.958 58.386 58.200 -1.288 0.000 0.944 332 S CB -0.119 62.771 63.200 -0.517 0.000 0.762 332 S HN 0.725 nan 8.310 nan 0.000 0.526 333 T N -0.290 114.129 114.554 -0.225 0.000 2.792 333 T HA 0.627 4.977 4.350 -0.000 0.000 0.303 333 T C -0.909 173.760 174.700 -0.053 0.000 1.310 333 T CA -0.207 61.843 62.100 -0.084 0.000 1.007 333 T CB 1.215 70.065 68.868 -0.030 0.000 1.335 333 T HN 0.476 nan 8.240 nan 0.000 0.504 334 A N 2.340 125.136 122.820 -0.040 0.000 2.346 334 A HA 0.656 4.976 4.320 -0.000 0.000 0.252 334 A C -2.447 175.177 177.584 0.066 0.000 1.089 334 A CA -1.045 50.979 52.037 -0.023 0.000 0.797 334 A CB -0.702 18.231 19.000 -0.112 0.000 1.047 334 A HN 0.647 nan 8.150 nan 0.000 0.494 335 P HA 0.231 nan 4.420 nan 0.000 0.265 335 P C 1.002 178.333 177.300 0.051 0.000 1.193 335 P CA 1.923 64.995 63.100 -0.047 0.000 0.765 335 P CB 0.533 32.184 31.700 -0.081 0.000 0.823 336 G N 1.016 109.783 108.800 -0.055 0.000 2.220 336 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.269 336 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.269 336 G C -0.101 174.692 174.900 -0.178 0.000 0.977 336 G CA -0.092 44.932 45.100 -0.127 0.000 0.634 336 G HN 0.448 nan 8.290 nan 0.000 0.539 337 Y N -0.999 119.278 120.300 -0.038 0.000 2.403 337 Y HA 0.628 5.178 4.550 -0.000 0.000 0.323 337 Y C 0.748 176.658 175.900 0.016 0.000 1.226 337 Y CA -1.089 57.018 58.100 0.013 0.000 1.235 337 Y CB 0.585 39.066 38.460 0.034 0.000 1.248 337 Y HN 0.182 nan 8.280 nan 0.000 0.489 338 Y N 0.666 121.007 120.300 0.070 0.000 2.357 338 Y HA 0.282 4.832 4.550 -0.000 0.000 0.340 338 Y C 0.122 175.918 175.900 -0.173 0.000 1.260 338 Y CA 0.138 58.159 58.100 -0.133 0.000 1.425 338 Y CB 0.846 39.178 38.460 -0.212 0.000 1.326 338 Y HN 0.443 nan 8.280 nan 0.000 0.580 339 S N 4.583 119.879 115.700 -0.674 0.000 2.707 339 S HA 0.359 4.829 4.470 -0.000 0.000 0.303 339 S C -1.618 172.480 174.600 -0.836 0.000 1.132 339 S CA -0.682 57.211 58.200 -0.512 0.000 1.046 339 S CB 0.009 63.009 63.200 -0.334 0.000 1.004 339 S HN 0.602 nan 8.310 nan 0.000 0.483 340 W N 3.508 124.409 121.300 -0.664 0.000 2.170 340 W HA 0.560 5.220 4.660 -0.000 0.000 0.336 340 W C 0.949 176.995 176.519 -0.787 0.000 1.283 340 W CA -0.418 56.366 57.345 -0.934 0.000 1.224 340 W CB 0.471 28.725 29.460 -2.011 0.000 1.132 340 W HN 0.508 nan 8.180 nan 0.000 0.571 341 R N 2.699 123.042 120.500 -0.262 0.000 2.564 341 R HA 0.204 4.544 4.340 -0.000 0.000 0.284 341 R C -1.081 175.294 176.300 0.126 0.000 1.031 341 R CA -0.761 55.297 56.100 -0.071 0.000 0.904 341 R CB 1.218 31.461 30.300 -0.094 0.000 1.199 341 R HN 0.523 nan 8.270 nan 0.000 0.443 342 N N 1.473 120.313 118.700 0.234 0.000 2.421 342 N HA 0.086 4.826 4.740 -0.000 0.000 0.285 342 N C 0.059 175.678 175.510 0.182 0.000 1.027 342 N CA -0.018 53.203 53.050 0.285 0.000 0.918 342 N CB 1.896 40.608 38.487 0.376 0.000 1.152 342 N HN 0.570 nan 8.380 nan 0.000 0.485 343 S N 3.145 118.939 115.700 0.156 0.000 2.420 343 S HA -0.200 4.270 4.470 -0.000 0.000 0.237 343 S C 1.364 176.023 174.600 0.098 0.000 1.023 343 S CA 1.514 59.780 58.200 0.110 0.000 0.991 343 S CB 0.037 63.297 63.200 0.101 0.000 0.792 343 S HN 0.813 nan 8.310 nan 0.000 0.488 344 K N -0.432 120.036 120.400 0.115 0.000 2.474 344 K HA 0.244 4.564 4.320 -0.000 0.000 0.202 344 K C 0.506 177.169 176.600 0.105 0.000 1.248 344 K CA 0.291 56.636 56.287 0.096 0.000 0.946 344 K CB 0.237 32.787 32.500 0.085 0.000 1.102 344 K HN 0.011 nan 8.250 nan 0.000 0.541 345 D N 1.252 121.739 120.400 0.144 0.000 2.346 345 D HA 0.123 4.763 4.640 -0.000 0.000 0.206 345 D C 0.897 177.293 176.300 0.160 0.000 1.001 345 D CA 1.270 55.365 54.000 0.158 0.000 0.871 345 D CB 0.954 41.882 40.800 0.213 0.000 0.943 345 D HN 0.464 nan 8.370 nan 0.000 0.518 346 G N 0.955 109.850 108.800 0.158 0.000 2.526 346 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.250 346 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.250 346 G C -0.245 174.756 174.900 0.168 0.000 1.289 346 G CA -0.237 44.942 45.100 0.130 0.000 0.947 346 G HN 0.285 nan 8.290 nan 0.000 0.517 347 S N -0.277 115.496 115.700 0.122 0.000 2.545 347 S HA 0.420 4.890 4.470 -0.000 0.000 0.275 347 S C 1.172 175.886 174.600 0.190 0.000 1.299 347 S CA 0.496 58.764 58.200 0.114 0.000 1.048 347 S CB 0.946 64.191 63.200 0.074 0.000 0.938 347 S HN 0.849 nan 8.310 nan 0.000 0.496 348 W N 1.873 123.116 121.300 -0.094 0.000 2.304 348 W HA -0.166 4.494 4.660 -0.000 0.000 0.315 348 W C 1.944 178.277 176.519 -0.311 0.000 1.233 348 W CA 0.528 57.575 57.345 -0.497 0.000 1.261 348 W CB -1.575 27.517 29.460 -0.614 0.000 1.150 348 W HN 0.890 nan 8.180 nan 0.000 0.494 349 F N 0.724 120.694 119.950 0.033 0.000 2.075 349 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 349 F C 2.153 177.972 175.800 0.032 0.000 1.113 349 F CA 1.581 59.596 58.000 0.025 0.000 1.218 349 F CB -0.840 38.183 39.000 0.038 0.000 0.984 349 F HN -0.321 nan 8.300 nan 0.000 0.472 350 I N 1.318 121.850 120.570 -0.063 0.000 2.179 350 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 350 I C 2.577 178.625 176.117 -0.115 0.000 1.088 350 I CA 1.939 63.137 61.300 -0.170 0.000 1.357 350 I CB -1.812 36.180 38.000 -0.013 0.000 1.051 350 I HN 0.429 nan 8.210 nan 0.000 0.409 351 Q N 0.337 120.130 119.800 -0.012 0.000 2.226 351 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 351 Q C 2.052 178.067 176.000 0.025 0.000 0.975 351 Q CA 2.038 57.860 55.803 0.033 0.000 0.866 351 Q CB -0.378 28.430 28.738 0.116 0.000 0.915 351 Q HN 0.305 nan 8.270 nan 0.000 0.440 352 S N 0.901 116.593 115.700 -0.013 0.000 2.377 352 S HA -0.058 4.412 4.470 -0.000 0.000 0.223 352 S C 1.724 176.299 174.600 -0.042 0.000 1.030 352 S CA 0.820 59.035 58.200 0.023 0.000 0.970 352 S CB -0.233 62.989 63.200 0.036 0.000 0.830 352 S HN 0.366 nan 8.310 nan 0.000 0.473 353 L N 1.843 122.944 121.223 -0.204 0.000 1.976 353 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 353 L C 2.307 179.127 176.870 -0.082 0.000 1.071 353 L CA 1.814 56.519 54.840 -0.225 0.000 0.746 353 L CB -1.159 40.598 42.059 -0.502 0.000 0.890 353 L HN 0.318 nan 8.230 nan 0.000 0.432 354 C N -0.145 119.102 119.300 -0.088 0.000 2.401 354 C HA -0.199 4.261 4.460 -0.000 0.000 0.276 354 C C 3.012 177.995 174.990 -0.012 0.000 1.233 354 C CA 0.766 59.755 59.018 -0.047 0.000 1.753 354 C CB -1.801 25.914 27.740 -0.042 0.000 2.029 354 C HN 0.751 nan 8.230 nan 0.000 0.478 355 A N 0.024 122.850 122.820 0.010 0.000 1.883 355 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 355 A C 2.152 179.770 177.584 0.057 0.000 1.186 355 A CA 1.900 53.956 52.037 0.032 0.000 0.624 355 A CB -0.463 18.572 19.000 0.058 0.000 0.822 355 A HN 0.507 nan 8.150 nan 0.000 0.444 356 M N -0.690 118.976 119.600 0.110 0.000 2.319 356 M HA 0.056 4.536 4.480 -0.000 0.000 0.265 356 M C 2.063 178.504 176.300 0.236 0.000 1.068 356 M CA 0.934 56.377 55.300 0.237 0.000 1.118 356 M CB -1.234 31.514 32.600 0.247 0.000 1.395 356 M HN 0.387 nan 8.290 nan 0.000 0.435 357 L N -0.179 121.120 121.223 0.128 0.000 2.056 357 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 357 L C 2.416 179.305 176.870 0.031 0.000 1.078 357 L CA 1.177 56.071 54.840 0.090 0.000 0.749 357 L CB -0.405 41.638 42.059 -0.027 0.000 0.901 357 L HN 0.271 nan 8.230 nan 0.000 0.433 358 K N -0.287 120.106 120.400 -0.012 0.000 2.063 358 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 358 K C 2.055 178.600 176.600 -0.092 0.000 1.048 358 K CA 1.504 57.762 56.287 -0.049 0.000 0.928 358 K CB -0.082 32.388 32.500 -0.049 0.000 0.713 358 K HN 0.442 nan 8.250 nan 0.000 0.442 359 Q N -1.129 118.568 119.800 -0.172 0.000 2.302 359 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 359 Q C 0.704 176.371 176.000 -0.555 0.000 0.936 359 Q CA 0.879 56.422 55.803 -0.435 0.000 0.886 359 Q CB 0.353 28.647 28.738 -0.740 0.000 0.986 359 Q HN 0.398 nan 8.270 nan 0.000 0.487 360 Y N -1.169 119.191 120.300 0.101 0.000 2.500 360 Y HA 0.404 4.954 4.550 -0.000 0.000 0.246 360 Y C 1.782 177.819 175.900 0.229 0.000 1.146 360 Y CA -0.157 58.034 58.100 0.153 0.000 1.230 360 Y CB 0.172 38.731 38.460 0.166 0.000 1.214 360 Y HN 0.055 nan 8.280 nan 0.000 0.526 361 A N 0.750 123.750 122.820 0.299 0.000 1.940 361 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 361 A C 1.782 179.649 177.584 0.472 0.000 1.176 361 A CA 2.267 54.526 52.037 0.370 0.000 0.631 361 A CB -0.518 18.564 19.000 0.137 0.000 0.814 361 A HN 0.470 nan 8.150 nan 0.000 0.446 362 D N -1.284 119.281 120.400 0.275 0.000 2.339 362 D HA 0.034 4.673 4.640 -0.000 0.000 0.217 362 D C 1.078 177.356 176.300 -0.038 0.000 1.050 362 D CA 0.596 54.659 54.000 0.105 0.000 0.856 362 D CB -0.022 40.749 40.800 -0.047 0.000 0.922 362 D HN 0.537 nan 8.370 nan 0.000 0.518 363 K N -0.570 119.987 120.400 0.261 0.000 2.502 363 K HA 0.328 4.648 4.320 -0.000 0.000 0.211 363 K C 0.327 177.183 176.600 0.427 0.000 1.259 363 K CA 0.035 56.481 56.287 0.265 0.000 0.983 363 K CB 1.483 34.139 32.500 0.261 0.000 1.054 363 K HN 0.013 nan 8.250 nan 0.000 0.572 364 L N 0.769 122.303 121.223 0.519 0.000 2.350 364 L HA 0.371 4.711 4.340 -0.000 0.000 0.260 364 L C -0.264 176.836 176.870 0.383 0.000 1.015 364 L CA -1.145 53.961 54.840 0.443 0.000 0.821 364 L CB 1.939 44.184 42.059 0.309 0.000 1.370 364 L HN -0.018 nan 8.230 nan 0.000 0.416 365 E N 0.524 120.830 120.200 0.176 0.000 2.383 365 E HA -0.022 4.328 4.350 -0.000 0.000 0.264 365 E C 0.349 176.870 176.600 -0.132 0.000 1.050 365 E CA -0.042 56.130 56.400 -0.382 0.000 0.896 365 E CB 0.844 30.177 29.700 -0.612 0.000 0.982 365 E HN 0.463 nan 8.360 nan 0.000 0.424 366 F N 4.173 123.887 119.950 -0.393 0.000 2.120 366 F HA -0.276 4.251 4.527 -0.000 0.000 0.300 366 F C 1.946 177.691 175.800 -0.092 0.000 1.095 366 F CA 1.478 59.369 58.000 -0.182 0.000 1.249 366 F CB -0.151 38.678 39.000 -0.285 0.000 0.995 366 F HN 0.477 nan 8.300 nan 0.000 0.480 367 M N -0.515 118.939 119.600 -0.243 0.000 2.108 367 M HA -0.251 4.229 4.480 -0.000 0.000 0.261 367 M C 2.305 178.552 176.300 -0.089 0.000 1.066 367 M CA 1.819 56.969 55.300 -0.250 0.000 1.107 367 M CB -1.875 30.598 32.600 -0.212 0.000 1.356 367 M HN 0.344 nan 8.290 nan 0.000 0.406 368 H N -0.883 118.129 119.070 -0.098 0.000 2.457 368 H HA 0.009 4.565 4.556 -0.000 0.000 0.294 368 H C 2.172 177.449 175.328 -0.085 0.000 1.064 368 H CA 0.659 56.661 56.048 -0.076 0.000 1.330 368 H CB 0.190 29.926 29.762 -0.045 0.000 1.395 368 H HN 0.317 nan 8.280 nan 0.000 0.541 369 I N 0.571 121.191 120.570 0.083 0.000 2.286 369 I HA -0.234 3.935 4.170 -0.000 0.000 0.245 369 I C 1.995 178.124 176.117 0.020 0.000 1.104 369 I CA 0.885 62.242 61.300 0.095 0.000 1.397 369 I CB -0.094 38.090 38.000 0.307 0.000 1.072 369 I HN 0.247 nan 8.210 nan 0.000 0.417 370 L N 0.143 121.296 121.223 -0.117 0.000 2.131 370 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 370 L C 2.556 179.417 176.870 -0.014 0.000 1.092 370 L CA 1.344 56.116 54.840 -0.114 0.000 0.759 370 L CB -0.940 40.948 42.059 -0.286 0.000 0.903 370 L HN 0.271 nan 8.230 nan 0.000 0.435 371 T N -0.935 113.608 114.554 -0.017 0.000 2.788 371 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 371 T C 2.058 176.761 174.700 0.005 0.000 1.044 371 T CA 0.831 62.934 62.100 0.005 0.000 1.139 371 T CB -0.088 68.783 68.868 0.006 0.000 0.867 371 T HN 0.220 nan 8.240 nan 0.000 0.454 372 R N 0.766 121.259 120.500 -0.012 0.000 2.075 372 R HA 0.013 4.352 4.340 -0.000 0.000 0.232 372 R C 2.533 178.867 176.300 0.056 0.000 1.126 372 R CA 0.781 56.874 56.100 -0.011 0.000 0.963 372 R CB -1.252 29.009 30.300 -0.064 0.000 0.858 372 R HN 0.328 nan 8.270 nan 0.000 0.435 373 V N 2.371 122.328 119.914 0.072 0.000 2.332 373 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 373 V C 1.948 178.125 176.094 0.138 0.000 1.055 373 V CA 1.861 64.223 62.300 0.103 0.000 1.038 373 V CB -0.596 31.283 31.823 0.092 0.000 0.651 373 V HN 0.269 nan 8.190 nan 0.000 0.450 374 N N 0.370 119.144 118.700 0.123 0.000 2.025 374 N HA -0.199 4.541 4.740 -0.000 0.000 0.194 374 N C 1.970 177.540 175.510 0.099 0.000 1.044 374 N CA 1.850 54.971 53.050 0.119 0.000 0.851 374 N CB -0.541 37.993 38.487 0.079 0.000 1.036 374 N HN 0.444 nan 8.380 nan 0.000 0.422 375 R N 1.288 121.830 120.500 0.069 0.000 2.103 375 R HA -0.104 4.236 4.340 -0.000 0.000 0.242 375 R C 2.084 178.433 176.300 0.082 0.000 1.142 375 R CA 1.512 57.646 56.100 0.056 0.000 0.960 375 R CB -0.040 30.277 30.300 0.029 0.000 0.858 375 R HN 0.183 nan 8.270 nan 0.000 0.439 376 K N -0.136 120.330 120.400 0.110 0.000 1.985 376 K HA -0.108 4.212 4.320 -0.000 0.000 0.210 376 K C 1.897 178.642 176.600 0.243 0.000 1.047 376 K CA 1.768 58.147 56.287 0.154 0.000 0.932 376 K CB -0.043 32.562 32.500 0.175 0.000 0.716 376 K HN 0.088 nan 8.250 nan 0.000 0.439 377 V N 1.423 121.475 119.914 0.230 0.000 2.392 377 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 377 V C 2.151 178.383 176.094 0.230 0.000 1.059 377 V CA 1.924 64.361 62.300 0.228 0.000 1.051 377 V CB -0.700 31.237 31.823 0.191 0.000 0.658 377 V HN 0.459 nan 8.190 nan 0.000 0.455 378 A N -0.691 122.225 122.820 0.159 0.000 2.255 378 A HA -0.099 4.221 4.320 -0.000 0.000 0.206 378 A C 1.555 179.179 177.584 0.066 0.000 1.193 378 A CA 0.645 52.746 52.037 0.107 0.000 0.794 378 A CB -0.811 18.232 19.000 0.071 0.000 0.794 378 A HN 0.653 nan 8.150 nan 0.000 0.481 379 E N -1.519 118.638 120.200 -0.072 0.000 2.598 379 E HA -0.254 4.096 4.350 -0.000 0.000 0.252 379 E C -0.375 175.804 176.600 -0.701 0.000 1.243 379 E CA 1.097 57.292 56.400 -0.340 0.000 0.946 379 E CB -0.621 28.835 29.700 -0.407 0.000 0.827 379 E HN 0.797 nan 8.360 nan 0.000 0.526 380 F N -2.051 117.640 119.950 -0.432 0.000 2.661 380 F HA 0.332 4.859 4.527 -0.000 0.000 0.347 380 F C 0.657 176.000 175.800 -0.761 0.000 1.086 380 F CA -1.447 56.045 58.000 -0.848 0.000 1.016 380 F CB 0.647 38.715 39.000 -1.554 0.000 1.368 380 F HN -0.177 nan 8.300 nan 0.000 0.505 381 H N 0.982 120.105 119.070 0.088 0.000 2.929 381 H HA 0.333 4.889 4.556 -0.000 0.000 0.358 381 H C 0.334 175.669 175.328 0.011 0.000 1.111 381 H CA 0.243 56.315 56.048 0.039 0.000 1.409 381 H CB 0.390 30.172 29.762 0.034 0.000 1.373 381 H HN 0.809 nan 8.280 nan 0.000 0.610 382 A N 2.909 125.175 122.820 -0.922 0.000 2.560 382 A HA -0.195 4.125 4.320 -0.000 0.000 0.299 382 A C -0.199 177.237 177.584 -0.247 0.000 1.484 382 A CA 1.008 52.674 52.037 -0.618 0.000 0.749 382 A CB -1.670 16.983 19.000 -0.578 0.000 1.072 382 A HN 0.504 nan 8.150 nan 0.000 0.426 383 K N 0.366 120.641 120.400 -0.208 0.000 2.156 383 K HA 0.694 5.014 4.320 -0.000 0.000 0.250 383 K C 0.307 176.903 176.600 -0.006 0.000 0.955 383 K CA -0.545 55.714 56.287 -0.046 0.000 0.855 383 K CB 1.218 33.786 32.500 0.113 0.000 1.101 383 K HN 0.421 nan 8.250 nan 0.000 0.434 384 K N 1.109 121.579 120.400 0.116 0.000 2.280 384 K HA 0.398 4.717 4.320 -0.000 0.000 0.234 384 K C -0.785 176.005 176.600 0.316 0.000 1.028 384 K CA -0.689 55.709 56.287 0.186 0.000 0.882 384 K CB 1.818 34.369 32.500 0.085 0.000 1.194 384 K HN 0.584 nan 8.250 nan 0.000 0.458 385 Q N 1.229 121.236 119.800 0.344 0.000 2.327 385 Q HA 0.367 4.707 4.340 -0.000 0.000 0.265 385 Q C -1.881 174.231 176.000 0.187 0.000 0.993 385 Q CA -0.630 55.356 55.803 0.305 0.000 0.885 385 Q CB 1.720 30.763 28.738 0.508 0.000 1.379 385 Q HN 0.474 nan 8.270 nan 0.000 0.408 386 I N 5.297 125.898 120.570 0.052 0.000 2.389 386 I HA 0.543 4.713 4.170 -0.000 0.000 0.288 386 I C -2.655 173.471 176.117 0.014 0.000 0.999 386 I CA -2.292 59.027 61.300 0.032 0.000 1.129 386 I CB 1.755 39.737 38.000 -0.030 0.000 1.288 386 I HN 0.513 nan 8.210 nan 0.000 0.444 387 P HA 0.178 nan 4.420 nan 0.000 0.273 387 P C -1.349 175.947 177.300 -0.007 0.000 1.250 387 P CA -0.448 62.638 63.100 -0.024 0.000 0.793 387 P CB 0.523 32.278 31.700 0.091 0.000 1.011 388 C N 2.851 122.144 119.300 -0.011 0.000 2.346 388 C HA 0.562 5.022 4.460 -0.000 0.000 0.326 388 C C -0.487 174.583 174.990 0.135 0.000 1.224 388 C CA -0.615 58.440 59.018 0.061 0.000 1.408 388 C CB -1.349 26.419 27.740 0.047 0.000 2.089 388 C HN 0.403 nan 8.230 nan 0.000 0.456 389 I N 7.021 127.651 120.570 0.100 0.000 2.325 389 I HA 0.489 4.659 4.170 -0.000 0.000 0.291 389 I C 0.131 176.326 176.117 0.131 0.000 1.019 389 I CA 0.002 61.360 61.300 0.096 0.000 1.302 389 I CB 1.116 39.133 38.000 0.029 0.000 1.401 389 I HN 0.381 nan 8.210 nan 0.000 0.485 393 M N 4.491 124.191 119.600 0.167 0.000 2.705 393 M HA 0.367 4.847 4.480 -0.000 0.000 0.387 393 M C -0.691 175.683 176.300 0.124 0.000 1.204 393 M CA -0.038 55.355 55.300 0.155 0.000 0.905 393 M CB 0.524 33.257 32.600 0.222 0.000 1.394 393 M HN 0.436 nan 8.290 nan 0.000 0.515 394 L N -0.324 120.946 121.223 0.079 0.000 2.436 394 L HA 0.209 4.549 4.340 -0.000 0.000 0.265 394 L C 1.221 178.101 176.870 0.017 0.000 1.168 394 L CA 0.205 55.063 54.840 0.031 0.000 0.815 394 L CB 0.972 43.033 42.059 0.003 0.000 1.109 394 L HN 0.129 nan 8.230 nan 0.000 0.462 395 T N 0.665 115.218 114.554 -0.001 0.000 3.001 395 T HA 0.181 4.531 4.350 -0.000 0.000 0.251 395 T C 0.242 174.931 174.700 -0.018 0.000 1.040 395 T CA 0.384 62.483 62.100 -0.002 0.000 0.985 395 T CB 0.156 69.025 68.868 0.002 0.000 1.011 395 T HN 0.440 nan 8.240 nan 0.000 0.509 396 K N 0.723 121.101 120.400 -0.038 0.000 2.469 396 K HA 0.449 4.769 4.320 -0.000 0.000 0.268 396 K C -1.138 175.407 176.600 -0.091 0.000 1.027 396 K CA -0.876 55.381 56.287 -0.049 0.000 0.893 396 K CB 1.942 34.415 32.500 -0.044 0.000 1.460 396 K HN 0.018 nan 8.250 nan 0.000 0.449 397 E N 1.172 121.310 120.200 -0.103 0.000 2.313 397 E HA 0.175 4.525 4.350 -0.000 0.000 0.276 397 E C -1.063 175.332 176.600 -0.341 0.000 1.031 397 E CA -0.584 55.675 56.400 -0.235 0.000 0.857 397 E CB 0.857 30.458 29.700 -0.165 0.000 1.040 397 E HN 0.122 nan 8.360 nan 0.000 0.408 398 L N 4.375 125.290 121.223 -0.514 0.000 2.287 398 L HA 0.360 4.699 4.340 -0.000 0.000 0.287 398 L C -1.768 174.584 176.870 -0.863 0.000 1.022 398 L CA -0.471 54.044 54.840 -0.540 0.000 0.814 398 L CB 0.299 42.112 42.059 -0.411 0.000 1.217 398 L HN 0.393 nan 8.230 nan 0.000 0.420 399 Y N 4.696 124.696 120.300 -0.500 0.000 2.425 399 Y HA 0.393 4.943 4.550 -0.000 0.000 0.344 399 Y C -0.132 175.410 175.900 -0.597 0.000 0.969 399 Y CA -0.475 57.262 58.100 -0.606 0.000 1.052 399 Y CB 1.507 39.514 38.460 -0.755 0.000 1.215 399 Y HN 0.457 nan 8.280 nan 0.000 0.451 400 F N 3.143 123.042 119.950 -0.084 0.000 2.696 400 F HA 0.180 4.707 4.527 -0.000 0.000 0.296 400 F C -0.402 175.467 175.800 0.116 0.000 1.181 400 F CA -0.818 57.176 58.000 -0.011 0.000 1.411 400 F CB -0.912 38.101 39.000 0.020 0.000 1.014 400 F HN 0.430 nan 8.300 nan 0.000 0.512 401 Y N 0.000 120.411 120.300 0.186 0.000 2.660 401 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 401 Y CA 0.000 58.167 58.100 0.111 0.000 1.940 401 Y CB 0.000 38.523 38.460 0.105 0.000 1.050 401 Y HN 0.000 nan 8.280 nan 0.000 0.758