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 2xnq_1_A DATA FIRST_RESID 326 DATA SEQUENCE SHMKSRLFIG NLPLKNVSKE DLFRIFSPYG HIMQINIKNA FGFIQFDNPQ DATA SEQUENCE SVRDAIEXES QEMNFGKKLI LEVSSSNAR 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 326 S HA 0.000 nan 4.470 nan 0.000 0.327 326 S C 0.000 174.666 174.600 0.110 0.000 1.055 326 S CA 0.000 58.246 58.200 0.077 0.000 1.107 326 S CB 0.000 63.241 63.200 0.068 0.000 0.593 327 H N 0.471 119.562 119.070 0.035 0.000 2.627 327 H HA 0.503 5.082 4.556 0.039 0.000 0.211 327 H C 0.075 175.423 175.328 0.033 0.000 0.873 327 H CA 0.514 56.586 56.048 0.040 0.000 0.969 327 H CB 0.187 29.968 29.762 0.032 0.000 1.328 327 H HN 0.258 nan 8.280 nan 0.000 0.423 328 M N 2.284 122.009 119.600 0.208 0.000 2.252 328 M HA 0.033 4.536 4.480 0.039 0.000 0.333 328 M C 0.761 177.117 176.300 0.093 0.000 1.111 328 M CA 0.816 56.196 55.300 0.134 0.000 1.140 328 M CB -0.078 32.563 32.600 0.069 0.000 1.538 328 M HN 0.309 nan 8.290 nan 0.000 0.448 329 K N -0.010 120.434 120.400 0.074 0.000 3.160 329 K HA -0.155 4.188 4.320 0.039 0.000 0.280 329 K C 0.257 176.892 176.600 0.057 0.000 1.154 329 K CA 0.723 57.040 56.287 0.049 0.000 0.822 329 K CB -1.938 30.579 32.500 0.030 0.000 1.239 329 K HN 0.692 nan 8.250 nan 0.000 0.489 330 S N -0.079 115.664 115.700 0.072 0.000 2.540 330 S HA 0.047 4.540 4.470 0.039 0.000 0.218 330 S C 0.405 175.100 174.600 0.159 0.000 0.977 330 S CA -0.336 57.917 58.200 0.089 0.000 0.918 330 S CB 0.281 63.495 63.200 0.024 0.000 0.806 330 S HN 0.306 nan 8.310 nan 0.000 0.496 331 R N 1.550 122.121 120.500 0.118 0.000 2.393 331 R HA 0.491 4.855 4.340 0.039 0.000 0.310 331 R C -1.337 175.054 176.300 0.153 0.000 0.968 331 R CA -0.688 55.484 56.100 0.120 0.000 0.867 331 R CB 0.704 30.996 30.300 -0.012 0.000 1.124 331 R HN 0.127 nan 8.270 nan 0.000 0.450 332 L N 5.631 126.970 121.223 0.194 0.000 2.264 332 L HA 0.365 4.728 4.340 0.039 0.000 0.289 332 L C -1.100 175.870 176.870 0.167 0.000 1.044 332 L CA -0.251 54.684 54.840 0.159 0.000 0.807 332 L CB 0.808 42.941 42.059 0.123 0.000 1.192 332 L HN 0.586 nan 8.230 nan 0.000 0.425 333 F N 6.484 126.469 119.950 0.058 0.000 2.412 333 F HA 0.590 5.146 4.527 0.048 0.000 0.348 333 F C -0.488 175.353 175.800 0.068 0.000 1.102 333 F CA -0.325 57.730 58.000 0.092 0.000 1.196 333 F CB 0.493 39.516 39.000 0.038 0.000 1.144 333 F HN 0.361 nan 8.300 nan 0.000 0.541 334 I N 6.126 126.214 120.570 -0.803 0.000 2.439 334 I HA 0.483 4.676 4.170 0.039 0.000 0.285 334 I C 0.227 175.854 176.117 -0.818 0.000 1.021 334 I CA -0.572 60.369 61.300 -0.597 0.000 1.091 334 I CB 1.404 39.217 38.000 -0.312 0.000 1.242 334 I HN 0.771 nan 8.210 nan 0.000 0.439 335 G N 2.722 111.237 108.800 -0.474 0.000 2.932 335 G HA2 0.325 4.308 3.960 0.039 0.000 0.283 335 G HA3 0.325 4.308 3.960 0.039 0.000 0.283 335 G C 0.052 174.951 174.900 -0.002 0.000 1.336 335 G CA -0.581 44.436 45.100 -0.138 0.000 1.056 335 G HN 0.673 nan 8.290 nan 0.000 0.522 336 N N -1.789 116.942 118.700 0.051 0.000 2.735 336 N HA -0.160 4.603 4.740 0.039 0.000 0.248 336 N C 0.003 175.528 175.510 0.025 0.000 1.083 336 N CA 0.417 53.497 53.050 0.051 0.000 0.703 336 N CB -1.467 37.063 38.487 0.071 0.000 1.005 336 N HN 0.478 nan 8.380 nan 0.000 0.550 337 L N -0.139 121.068 121.223 -0.027 0.000 2.464 337 L HA 0.389 4.752 4.340 0.039 0.000 0.264 337 L C -1.221 175.616 176.870 -0.055 0.000 1.199 337 L CA -1.568 53.220 54.840 -0.086 0.000 0.818 337 L CB 0.079 42.021 42.059 -0.196 0.000 1.102 337 L HN 0.085 nan 8.230 nan 0.000 0.473 338 P HA 0.011 nan 4.420 nan 0.000 0.268 338 P C 0.566 177.835 177.300 -0.051 0.000 1.208 338 P CA -0.027 63.054 63.100 -0.031 0.000 0.777 338 P CB 0.499 32.185 31.700 -0.023 0.000 0.875 339 L N 0.696 121.904 121.223 -0.025 0.000 2.156 339 L HA -0.076 4.287 4.340 0.039 0.000 0.208 339 L C 1.409 178.256 176.870 -0.038 0.000 1.095 339 L CA 0.950 55.773 54.840 -0.028 0.000 0.770 339 L CB -0.792 41.261 42.059 -0.010 0.000 0.914 339 L HN 0.437 nan 8.230 nan 0.000 0.439 340 K N 1.198 121.581 120.400 -0.030 0.000 2.319 340 K HA 0.054 4.397 4.320 0.039 0.000 0.265 340 K C -0.410 176.156 176.600 -0.056 0.000 1.000 340 K CA -0.502 55.767 56.287 -0.030 0.000 0.943 340 K CB 0.247 32.742 32.500 -0.008 0.000 0.950 340 K HN -0.046 nan 8.250 nan 0.000 0.485 341 N N 0.736 119.403 118.700 -0.054 0.000 2.357 341 N HA -0.006 4.758 4.740 0.039 0.000 0.257 341 N C -1.012 174.450 175.510 -0.080 0.000 1.250 341 N CA -0.032 52.973 53.050 -0.075 0.000 0.862 341 N CB 0.686 39.138 38.487 -0.058 0.000 1.066 341 N HN 0.298 nan 8.380 nan 0.000 0.468 342 V N 1.627 121.455 119.914 -0.144 0.000 2.427 342 V HA 0.229 4.372 4.120 0.039 0.000 0.286 342 V C 0.321 176.358 176.094 -0.094 0.000 1.034 342 V CA -0.738 61.442 62.300 -0.200 0.000 0.893 342 V CB 1.558 33.091 31.823 -0.484 0.000 0.982 342 V HN 0.715 nan 8.190 nan 0.000 0.452 343 S N 4.030 119.753 115.700 0.038 0.000 2.531 343 S HA 0.175 4.668 4.470 0.039 0.000 0.279 343 S C 1.136 175.783 174.600 0.077 0.000 1.305 343 S CA -0.314 57.922 58.200 0.059 0.000 1.058 343 S CB 0.476 63.738 63.200 0.104 0.000 0.899 343 S HN 0.737 nan 8.310 nan 0.000 0.493 344 K N 3.034 123.448 120.400 0.022 0.000 2.211 344 K HA -0.106 4.237 4.320 0.039 0.000 0.203 344 K C 1.918 178.586 176.600 0.113 0.000 1.050 344 K CA 1.254 57.563 56.287 0.036 0.000 0.945 344 K CB -0.014 32.470 32.500 -0.026 0.000 0.732 344 K HN 0.800 nan 8.250 nan 0.000 0.451 345 E N 1.227 121.478 120.200 0.086 0.000 2.106 345 E HA -0.192 4.181 4.350 0.039 0.000 0.192 345 E C 1.096 177.813 176.600 0.194 0.000 0.984 345 E CA 1.206 57.669 56.400 0.105 0.000 0.806 345 E CB 0.201 29.920 29.700 0.031 0.000 0.750 345 E HN 0.181 nan 8.360 nan 0.000 0.458 346 D N 0.669 121.189 120.400 0.200 0.000 2.117 346 D HA -0.153 4.510 4.640 0.039 0.000 0.197 346 D C 2.109 178.591 176.300 0.304 0.000 0.987 346 D CA 0.778 54.904 54.000 0.211 0.000 0.829 346 D CB -0.241 40.730 40.800 0.285 0.000 0.961 346 D HN 0.239 nan 8.370 nan 0.000 0.460 347 L N -0.317 121.182 121.223 0.461 0.000 2.046 347 L HA -0.158 4.205 4.340 0.039 0.000 0.208 347 L C 2.333 179.449 176.870 0.408 0.000 1.077 347 L CA 0.770 55.920 54.840 0.517 0.000 0.747 347 L CB -0.342 41.926 42.059 0.348 0.000 0.896 347 L HN -0.013 nan 8.230 nan 0.000 0.432 348 F N 0.708 120.756 119.950 0.163 0.000 2.134 348 F HA -0.237 4.309 4.527 0.032 0.000 0.299 348 F C 2.707 178.564 175.800 0.094 0.000 1.097 348 F CA 1.514 59.578 58.000 0.107 0.000 1.264 348 F CB -0.108 38.915 39.000 0.039 0.000 1.001 348 F HN -0.127 nan 8.300 nan 0.000 0.479 349 R N -0.025 120.626 120.500 0.251 0.000 2.091 349 R HA -0.174 4.189 4.340 0.039 0.000 0.238 349 R C 2.120 178.378 176.300 -0.070 0.000 1.136 349 R CA 1.661 57.814 56.100 0.089 0.000 0.959 349 R CB -0.427 29.918 30.300 0.074 0.000 0.856 349 R HN 0.316 nan 8.270 nan 0.000 0.437 350 I N -0.512 120.000 120.570 -0.097 0.000 2.353 350 I HA -0.177 4.016 4.170 0.039 0.000 0.248 350 I C 1.698 177.606 176.117 -0.347 0.000 1.119 350 I CA 1.613 62.729 61.300 -0.306 0.000 1.417 350 I CB -0.578 37.130 38.000 -0.486 0.000 1.078 350 I HN 0.080 nan 8.210 nan 0.000 0.421 351 F N 0.794 120.800 119.950 0.095 0.000 2.678 351 F HA -0.006 4.538 4.527 0.029 0.000 0.291 351 F C 2.661 178.557 175.800 0.160 0.000 1.123 351 F CA 0.553 58.720 58.000 0.278 0.000 1.395 351 F CB -0.289 38.873 39.000 0.271 0.000 1.121 351 F HN -0.002 nan 8.300 nan 0.000 0.592 352 S N 0.262 115.884 115.700 -0.130 0.000 2.419 352 S HA -0.096 4.397 4.470 0.039 0.000 0.233 352 S C -0.763 173.730 174.600 -0.177 0.000 1.016 352 S CA 0.680 58.673 58.200 -0.345 0.000 0.974 352 S CB -1.625 60.901 63.200 -1.123 0.000 0.786 352 S HN 0.174 nan 8.310 nan 0.000 0.492 353 P HA -0.015 nan 4.420 nan 0.000 0.225 353 P C 0.429 177.468 177.300 -0.435 0.000 1.148 353 P CA 0.878 63.743 63.100 -0.392 0.000 0.779 353 P CB -0.225 31.133 31.700 -0.570 0.000 0.780 354 Y N -1.095 119.225 120.300 0.035 0.000 2.519 354 Y HA 0.345 4.916 4.550 0.035 0.000 0.287 354 Y C 1.672 177.506 175.900 -0.109 0.000 1.128 354 Y CA 0.741 58.806 58.100 -0.057 0.000 1.282 354 Y CB -0.217 38.177 38.460 -0.111 0.000 1.027 354 Y HN -0.095 nan 8.280 nan 0.000 0.551 355 G N -1.937 106.963 108.800 0.165 0.000 2.320 355 G HA2 0.013 3.996 3.960 0.039 0.000 0.297 355 G HA3 0.013 3.996 3.960 0.039 0.000 0.297 355 G C -1.800 173.336 174.900 0.394 0.000 1.344 355 G CA -1.089 44.139 45.100 0.214 0.000 0.851 355 G HN 0.123 nan 8.290 nan 0.000 0.567 356 H N 0.166 119.393 119.070 0.263 0.000 2.848 356 H HA 0.381 4.962 4.556 0.041 0.000 0.317 356 H C -0.167 175.300 175.328 0.232 0.000 1.046 356 H CA 0.342 56.516 56.048 0.209 0.000 1.470 356 H CB 0.454 30.303 29.762 0.146 0.000 1.483 356 H HN 0.319 nan 8.280 nan 0.000 0.548 357 I N 7.045 127.369 120.570 -0.410 0.000 2.331 357 I HA -0.017 4.176 4.170 0.039 0.000 0.292 357 I C 1.173 177.026 176.117 -0.439 0.000 0.998 357 I CA -0.294 60.763 61.300 -0.404 0.000 1.267 357 I CB 1.534 39.356 38.000 -0.297 0.000 1.386 357 I HN 0.660 nan 8.210 nan 0.000 0.476 358 M N 3.928 123.391 119.600 -0.227 0.000 2.447 358 M HA 0.123 4.626 4.480 0.039 0.000 0.266 358 M C 0.571 176.854 176.300 -0.030 0.000 1.120 358 M CA 0.987 56.248 55.300 -0.065 0.000 1.166 358 M CB 0.350 32.973 32.600 0.038 0.000 1.349 358 M HN 0.567 nan 8.290 nan 0.000 0.463 359 Q N 0.419 120.188 119.800 -0.051 0.000 2.353 359 Q HA 0.555 4.919 4.340 0.039 0.000 0.275 359 Q C -1.950 173.968 176.000 -0.136 0.000 1.029 359 Q CA -0.339 55.441 55.803 -0.039 0.000 0.848 359 Q CB 2.650 31.444 28.738 0.093 0.000 1.390 359 Q HN 0.238 nan 8.270 nan 0.000 0.401 360 I N 3.032 123.482 120.570 -0.201 0.000 2.468 360 I HA 0.413 4.606 4.170 0.039 0.000 0.285 360 I C -0.971 174.891 176.117 -0.425 0.000 1.039 360 I CA -0.804 60.319 61.300 -0.295 0.000 1.074 360 I CB 1.866 39.774 38.000 -0.154 0.000 1.228 360 I HN 0.448 nan 8.210 nan 0.000 0.436 361 N N 7.480 125.734 118.700 -0.743 0.000 2.399 361 N HA 0.583 5.346 4.740 0.039 0.000 0.284 361 N C -1.384 173.755 175.510 -0.619 0.000 1.025 361 N CA -0.373 52.224 53.050 -0.756 0.000 0.885 361 N CB 1.792 39.549 38.487 -1.217 0.000 1.339 361 N HN 0.455 nan 8.380 nan 0.000 0.487 362 I N 3.030 123.341 120.570 -0.431 0.000 2.362 362 I HA 0.365 4.558 4.170 0.039 0.000 0.289 362 I C 0.494 176.370 176.117 -0.403 0.000 0.994 362 I CA -0.696 60.364 61.300 -0.399 0.000 1.158 362 I CB 1.355 39.174 38.000 -0.302 0.000 1.315 362 I HN 0.178 nan 8.210 nan 0.000 0.451 363 K N 3.562 123.628 120.400 -0.557 0.000 2.380 363 K HA 0.434 4.777 4.320 0.039 0.000 0.243 363 K C 0.516 176.893 176.600 -0.372 0.000 1.071 363 K CA -0.875 55.088 56.287 -0.539 0.000 0.942 363 K CB 0.624 32.539 32.500 -0.975 0.000 1.324 363 K HN 0.318 nan 8.250 nan 0.000 0.517 364 N N 0.655 119.219 118.700 -0.228 0.000 2.120 364 N HA -0.135 4.628 4.740 0.039 0.000 0.188 364 N C 1.056 176.527 175.510 -0.065 0.000 1.024 364 N CA 1.697 54.685 53.050 -0.104 0.000 0.852 364 N CB -0.048 38.424 38.487 -0.025 0.000 1.003 364 N HN 0.588 nan 8.380 nan 0.000 0.424 365 A N -1.535 121.291 122.820 0.009 0.000 2.508 365 A HA 0.391 4.734 4.320 0.039 0.000 0.250 365 A C -0.048 177.668 177.584 0.220 0.000 1.208 365 A CA -0.404 51.712 52.037 0.132 0.000 0.960 365 A CB 0.070 19.201 19.000 0.217 0.000 1.099 365 A HN 0.290 nan 8.150 nan 0.000 0.542 366 F N -4.269 115.648 119.950 -0.055 0.000 2.817 366 F HA 0.744 5.298 4.527 0.045 0.000 0.317 366 F C -0.200 175.494 175.800 -0.177 0.000 1.168 366 F CA -0.509 57.401 58.000 -0.151 0.000 0.911 366 F CB 0.470 39.442 39.000 -0.047 0.000 1.337 366 F HN 0.183 nan 8.300 nan 0.000 0.464 367 G N -0.082 108.585 108.800 -0.220 0.000 2.727 367 G HA2 0.742 4.726 3.960 0.039 0.000 0.289 367 G HA3 0.742 4.726 3.960 0.039 0.000 0.289 367 G C -2.286 172.614 174.900 -0.000 0.000 1.418 367 G CA -0.668 44.263 45.100 -0.282 0.000 0.818 367 G HN 1.327 nan 8.290 nan 0.000 0.486 368 F N -1.548 118.333 119.950 -0.114 0.000 2.626 368 F HA 0.833 5.387 4.527 0.046 0.000 0.311 368 F C -1.343 174.361 175.800 -0.159 0.000 1.088 368 F CA -1.702 56.246 58.000 -0.086 0.000 0.949 368 F CB 1.561 40.595 39.000 0.057 0.000 1.322 368 F HN 0.391 nan 8.300 nan 0.000 0.461 369 I N 2.578 123.194 120.570 0.077 0.000 2.418 369 I HA 0.286 4.479 4.170 0.039 0.000 0.287 369 I C -1.035 175.051 176.117 -0.052 0.000 1.008 369 I CA -0.800 60.404 61.300 -0.161 0.000 1.104 369 I CB 1.927 39.633 38.000 -0.491 0.000 1.264 369 I HN 0.640 nan 8.210 nan 0.000 0.438 370 Q N 6.042 125.847 119.800 0.010 0.000 2.322 370 Q HA 0.441 4.805 4.340 0.039 0.000 0.256 370 Q C -1.402 174.508 176.000 -0.151 0.000 0.960 370 Q CA 0.091 55.910 55.803 0.028 0.000 0.934 370 Q CB 0.639 29.459 28.738 0.137 0.000 1.200 370 Q HN 0.361 nan 8.270 nan 0.000 0.435 371 F N 1.057 121.024 119.950 0.027 0.000 2.403 371 F HA 0.238 4.789 4.527 0.040 0.000 0.326 371 F C 1.283 177.084 175.800 0.002 0.000 1.099 371 F CA -0.376 57.638 58.000 0.024 0.000 1.036 371 F CB 0.788 39.810 39.000 0.036 0.000 1.336 371 F HN 0.665 nan 8.300 nan 0.000 0.497 372 D N -1.279 119.285 120.400 0.274 0.000 2.369 372 D HA 0.104 4.767 4.640 0.039 0.000 0.211 372 D C -0.754 175.583 176.300 0.062 0.000 1.077 372 D CA 0.030 54.101 54.000 0.118 0.000 0.842 372 D CB -0.796 40.101 40.800 0.162 0.000 0.947 372 D HN 0.617 nan 8.370 nan 0.000 0.509 373 N N -1.764 116.988 118.700 0.088 0.000 2.710 373 N HA 0.312 5.075 4.740 0.039 0.000 0.257 373 N C -2.640 172.879 175.510 0.015 0.000 1.327 373 N CA -1.321 51.751 53.050 0.037 0.000 0.861 373 N CB 1.816 40.320 38.487 0.029 0.000 1.532 373 N HN -0.361 nan 8.380 nan 0.000 0.499 374 P HA -0.096 nan 4.420 nan 0.000 0.224 374 P C 0.968 178.237 177.300 -0.052 0.000 1.157 374 P CA 1.003 64.097 63.100 -0.009 0.000 0.799 374 P CB 0.422 32.126 31.700 0.007 0.000 0.809 375 Q N 0.945 120.713 119.800 -0.055 0.000 2.124 375 Q HA -0.103 4.260 4.340 0.039 0.000 0.202 375 Q C 2.286 178.202 176.000 -0.139 0.000 0.977 375 Q CA 2.020 57.782 55.803 -0.069 0.000 0.850 375 Q CB -1.076 27.638 28.738 -0.041 0.000 0.901 375 Q HN 0.063 nan 8.270 nan 0.000 0.429 376 S N -0.868 114.692 115.700 -0.233 0.000 2.370 376 S HA -0.147 4.346 4.470 0.039 0.000 0.226 376 S C 1.877 176.102 174.600 -0.624 0.000 1.033 376 S CA 1.314 59.212 58.200 -0.503 0.000 1.011 376 S CB -0.415 62.253 63.200 -0.886 0.000 0.852 376 S HN 0.285 nan 8.310 nan 0.000 0.457 377 V N 2.065 121.725 119.914 -0.423 0.000 2.295 377 V HA -0.186 3.957 4.120 0.039 0.000 0.246 377 V C 2.459 178.467 176.094 -0.144 0.000 1.049 377 V CA 1.666 63.850 62.300 -0.192 0.000 1.024 377 V CB -0.642 31.178 31.823 -0.004 0.000 0.648 377 V HN 0.394 nan 8.190 nan 0.000 0.447 378 R N 0.064 120.495 120.500 -0.115 0.000 2.091 378 R HA -0.185 4.178 4.340 0.039 0.000 0.238 378 R C 2.062 178.292 176.300 -0.116 0.000 1.136 378 R CA 1.863 57.913 56.100 -0.084 0.000 0.959 378 R CB -0.546 29.720 30.300 -0.056 0.000 0.856 378 R HN 0.531 nan 8.270 nan 0.000 0.437 379 D N 0.507 120.815 120.400 -0.152 0.000 2.117 379 D HA -0.090 4.573 4.640 0.039 0.000 0.198 379 D C 1.839 177.875 176.300 -0.441 0.000 0.982 379 D CA 1.431 55.334 54.000 -0.161 0.000 0.828 379 D CB -0.291 40.504 40.800 -0.008 0.000 0.967 379 D HN 0.226 nan 8.370 nan 0.000 0.464 380 A N 0.703 123.149 122.820 -0.623 0.000 1.902 380 A HA -0.148 4.195 4.320 0.039 0.000 0.217 380 A C 2.362 179.787 177.584 -0.266 0.000 1.181 380 A CA 0.983 52.572 52.037 -0.747 0.000 0.623 380 A CB -0.739 18.138 19.000 -0.206 0.000 0.818 380 A HN 0.197 nan 8.150 nan 0.000 0.443 381 I N -0.316 120.175 120.570 -0.132 0.000 2.179 381 I HA -0.164 4.029 4.170 0.039 0.000 0.242 381 I C 1.662 177.753 176.117 -0.045 0.000 1.088 381 I CA 0.834 62.112 61.300 -0.036 0.000 1.357 381 I CB -0.338 37.656 38.000 -0.011 0.000 1.051 381 I HN 0.523 nan 8.210 nan 0.000 0.409 385 S N 0.973 116.704 115.700 0.053 0.000 2.447 385 S HA -0.065 4.428 4.470 0.039 0.000 0.233 385 S C 1.473 176.105 174.600 0.054 0.000 1.006 385 S CA 0.967 59.206 58.200 0.064 0.000 0.957 385 S CB 0.121 63.351 63.200 0.050 0.000 0.773 385 S HN 0.137 nan 8.310 nan 0.000 0.507 386 Q N 0.448 120.271 119.800 0.039 0.000 2.247 386 Q HA 0.247 4.610 4.340 0.039 0.000 0.211 386 Q C -0.272 175.744 176.000 0.026 0.000 0.861 386 Q CA 0.234 56.056 55.803 0.032 0.000 0.949 386 Q CB 0.392 29.143 28.738 0.023 0.000 1.115 386 Q HN 0.433 nan 8.270 nan 0.000 0.507 387 E N 0.517 120.732 120.200 0.026 0.000 2.319 387 E HA 0.242 4.615 4.350 0.039 0.000 0.268 387 E C 0.128 176.738 176.600 0.017 0.000 1.050 387 E CA -0.326 56.079 56.400 0.009 0.000 0.878 387 E CB 0.931 30.623 29.700 -0.012 0.000 1.066 387 E HN -0.001 nan 8.360 nan 0.000 0.406 388 M N 2.623 122.223 119.600 0.000 0.000 2.108 388 M HA 0.214 4.718 4.480 0.039 0.000 0.347 388 M C -0.506 175.776 176.300 -0.031 0.000 1.326 388 M CA -0.190 55.114 55.300 0.006 0.000 1.126 388 M CB -0.325 32.277 32.600 0.003 0.000 1.606 388 M HN 0.135 nan 8.290 nan 0.000 0.462 389 N N 3.845 122.546 118.700 0.002 0.000 2.354 389 N HA 0.380 5.144 4.740 0.039 0.000 0.287 389 N C -0.362 175.172 175.510 0.040 0.000 1.016 389 N CA -0.251 52.734 53.050 -0.109 0.000 0.871 389 N CB 1.379 39.850 38.487 -0.027 0.000 1.299 389 N HN 0.573 nan 8.380 nan 0.000 0.482 390 F N 0.536 120.498 119.950 0.019 0.000 3.034 390 F HA -0.233 4.289 4.527 -0.008 0.000 0.286 390 F C 1.388 177.198 175.800 0.016 0.000 0.804 390 F CA 0.801 58.813 58.000 0.019 0.000 1.161 390 F CB -2.038 36.978 39.000 0.026 0.000 1.317 390 F HN 0.775 nan 8.300 nan 0.000 0.453 391 G N -0.739 108.126 108.800 0.108 0.000 2.153 391 G HA2 -0.285 3.698 3.960 0.039 0.000 0.252 391 G HA3 -0.285 3.698 3.960 0.039 0.000 0.252 391 G C 0.096 175.051 174.900 0.092 0.000 0.994 391 G CA 0.428 45.577 45.100 0.081 0.000 0.698 391 G HN 0.394 nan 8.290 nan 0.000 0.521 392 K N -0.333 120.140 120.400 0.121 0.000 2.426 392 K HA 0.423 4.766 4.320 0.039 0.000 0.251 392 K C -0.250 176.414 176.600 0.106 0.000 0.941 392 K CA -0.928 55.427 56.287 0.113 0.000 0.808 392 K CB 1.748 34.332 32.500 0.139 0.000 1.265 392 K HN 0.147 nan 8.250 nan 0.000 0.432 393 K N 2.556 123.007 120.400 0.085 0.000 2.250 393 K HA 0.282 4.625 4.320 0.039 0.000 0.285 393 K C 0.021 176.682 176.600 0.101 0.000 1.097 393 K CA -0.251 56.086 56.287 0.083 0.000 0.913 393 K CB 0.250 32.788 32.500 0.063 0.000 1.179 393 K HN 0.347 nan 8.250 nan 0.000 0.462 394 L N 4.343 125.645 121.223 0.131 0.000 2.461 394 L HA 0.166 4.529 4.340 0.039 0.000 0.272 394 L C 0.528 177.469 176.870 0.118 0.000 1.197 394 L CA -0.261 54.660 54.840 0.136 0.000 0.836 394 L CB 0.382 42.560 42.059 0.198 0.000 1.105 394 L HN 0.441 nan 8.230 nan 0.000 0.477 395 I N 4.253 124.888 120.570 0.109 0.000 2.363 395 I HA 0.180 4.373 4.170 0.039 0.000 0.292 395 I C -0.247 175.967 176.117 0.161 0.000 1.075 395 I CA 0.155 61.544 61.300 0.148 0.000 1.333 395 I CB 0.258 38.382 38.000 0.207 0.000 1.415 395 I HN 0.332 nan 8.210 nan 0.000 0.502 396 L N 6.696 128.017 121.223 0.163 0.000 2.341 396 L HA 0.658 5.021 4.340 0.039 0.000 0.278 396 L C -0.443 176.535 176.870 0.180 0.000 1.005 396 L CA -0.525 54.408 54.840 0.155 0.000 0.818 396 L CB 1.946 44.076 42.059 0.119 0.000 1.259 396 L HN 0.492 nan 8.230 nan 0.000 0.418 397 E N 1.556 121.892 120.200 0.228 0.000 2.412 397 E HA 0.388 4.761 4.350 0.039 0.000 0.279 397 E C -1.573 175.111 176.600 0.140 0.000 0.984 397 E CA -0.616 55.880 56.400 0.160 0.000 0.788 397 E CB 2.330 32.109 29.700 0.132 0.000 1.277 397 E HN 0.166 nan 8.360 nan 0.000 0.455 398 V N 2.526 122.482 119.914 0.069 0.000 2.479 398 V HA 0.245 4.389 4.120 0.039 0.000 0.281 398 V C 0.559 176.676 176.094 0.040 0.000 1.031 398 V CA 0.013 62.346 62.300 0.055 0.000 1.038 398 V CB 0.848 32.684 31.823 0.022 0.000 0.981 398 V HN 0.629 nan 8.190 nan 0.000 0.478 399 S N 3.502 119.241 115.700 0.064 0.000 2.580 399 S HA 0.192 4.685 4.470 0.039 0.000 0.274 399 S C 1.251 175.835 174.600 -0.027 0.000 1.329 399 S CA -0.032 58.180 58.200 0.020 0.000 1.036 399 S CB 1.108 64.334 63.200 0.043 0.000 0.919 399 S HN 1.032 nan 8.310 nan 0.000 0.515 400 S N 2.315 117.976 115.700 -0.065 0.000 2.556 400 S HA 0.194 4.687 4.470 0.039 0.000 0.216 400 S C 0.628 175.187 174.600 -0.068 0.000 0.970 400 S CA -0.322 57.842 58.200 -0.060 0.000 0.912 400 S CB 0.022 63.180 63.200 -0.071 0.000 0.790 400 S HN 0.507 nan 8.310 nan 0.000 0.504 401 S N 1.379 117.023 115.700 -0.094 0.000 2.565 401 S HA 0.399 4.893 4.470 0.039 0.000 0.274 401 S C 0.233 174.755 174.600 -0.129 0.000 1.309 401 S CA -0.633 57.497 58.200 -0.115 0.000 1.043 401 S CB 0.411 63.524 63.200 -0.145 0.000 0.939 401 S HN 0.555 nan 8.310 nan 0.000 0.504 402 N N 2.528 121.172 118.700 -0.093 0.000 2.200 402 N HA 0.282 5.045 4.740 0.039 0.000 0.224 402 N C 0.886 176.363 175.510 -0.055 0.000 1.179 402 N CA 0.091 53.103 53.050 -0.064 0.000 0.877 402 N CB 0.591 39.051 38.487 -0.044 0.000 1.072 402 N HN 0.555 nan 8.380 nan 0.000 0.519 403 A N 0.627 123.404 122.820 -0.072 0.000 2.119 403 A HA 0.464 4.807 4.320 0.039 0.000 0.216 403 A C 1.304 178.917 177.584 0.049 0.000 1.152 403 A CA 1.187 53.222 52.037 -0.004 0.000 0.708 403 A CB -0.122 18.890 19.000 0.020 0.000 0.805 403 A HN 0.358 nan 8.150 nan 0.000 0.460 404 R N 0.000 120.494 120.500 -0.010 0.000 2.786 404 R HA 0.000 4.363 4.340 0.039 0.000 0.208 404 R CA 0.000 nan 56.100 nan 0.000 0.921 404 R CB 0.000 nan 30.300 nan 0.000 0.687 404 R HN 0.000 nan 8.270 nan 0.000 0.535