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 2xnr_1_A DATA FIRST_RESID 328 DATA SEQUENCE MKSRLFIGNL PLKNVSKEDL FRIFSPYGHI MQINIKNAFG FIQFDNPQSV DATA SEQUENCE RDAIECESQE MNFGKKLILE VSSSN 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 328 M HA 0.000 nan 4.480 nan 0.000 0.000 328 M C 0.000 176.319 176.300 0.031 0.000 0.000 328 M CA 0.000 55.315 55.300 0.025 0.000 0.000 328 M CB 0.000 32.608 32.600 0.013 0.000 0.000 329 K N -1.383 119.038 120.400 0.034 0.000 3.446 329 K HA -0.116 4.332 4.320 0.214 0.000 0.312 329 K C 0.016 176.651 176.600 0.059 0.000 1.329 329 K CA 1.082 57.391 56.287 0.037 0.000 0.935 329 K CB -1.957 30.556 32.500 0.021 0.000 1.281 329 K HN 0.697 nan 8.250 nan 0.000 0.457 330 S N 0.167 115.917 115.700 0.084 0.000 2.572 330 S HA 0.076 4.674 4.470 0.214 0.000 0.228 330 S C 0.236 174.959 174.600 0.206 0.000 0.963 330 S CA -0.327 57.953 58.200 0.135 0.000 0.939 330 S CB 0.227 63.507 63.200 0.133 0.000 0.804 330 S HN 0.246 nan 8.310 nan 0.000 0.480 331 R N 1.525 122.125 120.500 0.165 0.000 2.445 331 R HA 0.500 4.968 4.340 0.214 0.000 0.308 331 R C -1.315 175.097 176.300 0.186 0.000 0.961 331 R CA -0.702 55.510 56.100 0.185 0.000 0.862 331 R CB 0.820 31.215 30.300 0.158 0.000 1.144 331 R HN 0.158 nan 8.270 nan 0.000 0.447 332 L N 4.934 126.265 121.223 0.180 0.000 2.289 332 L HA 0.426 4.894 4.340 0.214 0.000 0.285 332 L C -1.246 175.659 176.870 0.060 0.000 1.049 332 L CA -0.204 54.690 54.840 0.089 0.000 0.804 332 L CB 0.981 43.050 42.059 0.017 0.000 1.195 332 L HN 0.563 nan 8.230 nan 0.000 0.428 333 F N 6.193 126.071 119.950 -0.119 0.000 2.404 333 F HA 0.657 5.319 4.527 0.225 0.000 0.339 333 F C -0.667 174.975 175.800 -0.264 0.000 1.105 333 F CA -0.828 57.019 58.000 -0.254 0.000 1.087 333 F CB 0.814 39.698 39.000 -0.195 0.000 1.143 333 F HN 0.346 nan 8.300 nan 0.000 0.491 334 I N 5.651 125.545 120.570 -1.127 0.000 2.389 334 I HA 0.319 4.618 4.170 0.214 0.000 0.288 334 I C 0.820 176.171 176.117 -1.276 0.000 0.999 334 I CA -0.490 60.274 61.300 -0.894 0.000 1.129 334 I CB 1.864 39.598 38.000 -0.442 0.000 1.288 334 I HN 0.852 nan 8.210 nan 0.000 0.444 335 G N 4.136 112.381 108.800 -0.926 0.000 2.887 335 G HA2 -0.048 4.041 3.960 0.214 0.000 0.211 335 G HA3 -0.048 4.041 3.960 0.214 0.000 0.211 335 G C 0.530 175.432 174.900 0.003 0.000 1.152 335 G CA 0.066 44.865 45.100 -0.501 0.000 0.769 335 G HN 0.686 nan 8.290 nan 0.000 0.541 336 N N 0.189 118.836 118.700 -0.088 0.000 2.622 336 N HA 0.166 5.034 4.740 0.214 0.000 0.293 336 N C -0.354 175.102 175.510 -0.090 0.000 1.788 336 N CA -0.429 52.597 53.050 -0.039 0.000 0.860 336 N CB -0.633 37.853 38.487 -0.002 0.000 1.388 336 N HN 0.048 nan 8.380 nan 0.000 0.496 337 L N 0.383 121.514 121.223 -0.154 0.000 2.483 337 L HA 0.281 4.750 4.340 0.214 0.000 0.276 337 L C -1.713 175.016 176.870 -0.235 0.000 1.213 337 L CA -1.279 53.409 54.840 -0.253 0.000 0.843 337 L CB 0.009 41.889 42.059 -0.298 0.000 1.107 337 L HN -0.012 nan 8.230 nan 0.000 0.487 338 P HA -0.081 nan 4.420 nan 0.000 0.267 338 P C 0.367 177.553 177.300 -0.191 0.000 1.201 338 P CA -0.204 62.776 63.100 -0.199 0.000 0.775 338 P CB 0.456 32.035 31.700 -0.202 0.000 0.854 339 L N 0.537 121.682 121.223 -0.131 0.000 2.509 339 L HA 0.125 4.594 4.340 0.214 0.000 0.222 339 L C 0.861 177.674 176.870 -0.095 0.000 1.123 339 L CA 1.584 56.353 54.840 -0.118 0.000 0.856 339 L CB -0.974 41.027 42.059 -0.097 0.000 0.985 339 L HN 0.460 nan 8.230 nan 0.000 0.456 340 K N -0.827 119.521 120.400 -0.086 0.000 2.480 340 K HA 0.267 4.715 4.320 0.214 0.000 0.258 340 K C -0.148 176.418 176.600 -0.056 0.000 0.990 340 K CA -0.916 55.336 56.287 -0.059 0.000 0.857 340 K CB 1.650 34.129 32.500 -0.036 0.000 1.384 340 K HN -0.287 nan 8.250 nan 0.000 0.446 341 N N 0.043 118.727 118.700 -0.028 0.000 2.758 341 N HA -0.151 4.718 4.740 0.214 0.000 0.248 341 N C -1.873 173.643 175.510 0.011 0.000 1.076 341 N CA 0.425 53.479 53.050 0.006 0.000 0.696 341 N CB -0.728 37.774 38.487 0.025 0.000 0.979 341 N HN 0.311 nan 8.380 nan 0.000 0.550 342 V N 0.684 120.576 119.914 -0.038 0.000 2.483 342 V HA 0.648 4.896 4.120 0.214 0.000 0.297 342 V C 0.240 176.346 176.094 0.021 0.000 1.027 342 V CA -0.218 62.046 62.300 -0.060 0.000 0.855 342 V CB 1.792 33.427 31.823 -0.313 0.000 0.995 342 V HN 0.428 nan 8.190 nan 0.000 0.424 343 S N 3.677 119.443 115.700 0.110 0.000 2.664 343 S HA 0.535 5.133 4.470 0.214 0.000 0.304 343 S C 0.655 175.335 174.600 0.134 0.000 1.099 343 S CA -0.878 57.382 58.200 0.099 0.000 1.003 343 S CB 2.029 65.286 63.200 0.095 0.000 1.092 343 S HN 0.592 nan 8.310 nan 0.000 0.525 344 K N 0.720 121.185 120.400 0.108 0.000 2.103 344 K HA -0.105 4.344 4.320 0.214 0.000 0.207 344 K C 1.891 178.602 176.600 0.185 0.000 1.048 344 K CA 1.600 57.967 56.287 0.134 0.000 0.930 344 K CB -0.168 32.386 32.500 0.091 0.000 0.716 344 K HN 0.666 nan 8.250 nan 0.000 0.444 345 E N 0.912 121.199 120.200 0.145 0.000 2.110 345 E HA -0.191 4.288 4.350 0.214 0.000 0.193 345 E C 1.569 178.307 176.600 0.231 0.000 0.988 345 E CA 1.089 57.591 56.400 0.169 0.000 0.804 345 E CB -0.045 29.707 29.700 0.088 0.000 0.745 345 E HN 0.297 nan 8.360 nan 0.000 0.458 346 D N 0.903 121.431 120.400 0.213 0.000 2.116 346 D HA -0.168 4.600 4.640 0.214 0.000 0.193 346 D C 2.153 178.601 176.300 0.248 0.000 0.998 346 D CA 0.931 55.063 54.000 0.220 0.000 0.836 346 D CB -0.307 40.720 40.800 0.379 0.000 0.951 346 D HN 0.176 nan 8.370 nan 0.000 0.449 347 L N -0.334 121.098 121.223 0.348 0.000 2.093 347 L HA -0.130 4.339 4.340 0.214 0.000 0.208 347 L C 2.430 179.523 176.870 0.371 0.000 1.085 347 L CA 0.597 55.686 54.840 0.414 0.000 0.755 347 L CB -0.420 41.863 42.059 0.373 0.000 0.904 347 L HN -0.031 nan 8.230 nan 0.000 0.435 348 F N 1.103 121.160 119.950 0.179 0.000 2.095 348 F HA -0.238 4.409 4.527 0.200 0.000 0.298 348 F C 2.724 178.583 175.800 0.099 0.000 1.104 348 F CA 1.569 59.649 58.000 0.134 0.000 1.232 348 F CB -0.150 38.900 39.000 0.083 0.000 0.987 348 F HN -0.136 nan 8.300 nan 0.000 0.475 349 R N 0.181 120.773 120.500 0.153 0.000 2.096 349 R HA -0.143 4.326 4.340 0.214 0.000 0.235 349 R C 2.239 178.439 176.300 -0.166 0.000 1.127 349 R CA 1.945 58.042 56.100 -0.005 0.000 0.968 349 R CB -0.513 29.818 30.300 0.051 0.000 0.861 349 R HN 0.391 nan 8.270 nan 0.000 0.440 350 I N -0.808 119.647 120.570 -0.191 0.000 2.286 350 I HA -0.213 4.086 4.170 0.214 0.000 0.245 350 I C 1.368 177.206 176.117 -0.465 0.000 1.104 350 I CA 1.425 62.469 61.300 -0.427 0.000 1.397 350 I CB -0.015 37.583 38.000 -0.671 0.000 1.072 350 I HN 0.059 nan 8.210 nan 0.000 0.417 351 F N -0.079 119.893 119.950 0.037 0.000 2.731 351 F HA 0.010 4.664 4.527 0.211 0.000 0.298 351 F C 2.622 178.494 175.800 0.120 0.000 1.106 351 F CA 0.366 58.508 58.000 0.237 0.000 1.329 351 F CB -0.171 38.983 39.000 0.256 0.000 1.100 351 F HN -0.010 nan 8.300 nan 0.000 0.592 352 S N 0.423 116.004 115.700 -0.198 0.000 2.419 352 S HA -0.134 4.464 4.470 0.214 0.000 0.235 352 S C -0.669 173.794 174.600 -0.229 0.000 1.019 352 S CA 0.839 58.805 58.200 -0.390 0.000 0.982 352 S CB -1.741 60.790 63.200 -1.114 0.000 0.789 352 S HN 0.190 nan 8.310 nan 0.000 0.490 353 P HA -0.037 nan 4.420 nan 0.000 0.222 353 P C 0.473 177.458 177.300 -0.525 0.000 1.147 353 P CA 0.947 63.755 63.100 -0.488 0.000 0.790 353 P CB -0.237 31.029 31.700 -0.724 0.000 0.780 354 Y N -1.225 119.077 120.300 0.004 0.000 2.517 354 Y HA 0.367 5.042 4.550 0.208 0.000 0.281 354 Y C 1.679 177.480 175.900 -0.165 0.000 1.125 354 Y CA 0.668 58.718 58.100 -0.083 0.000 1.283 354 Y CB -0.145 38.248 38.460 -0.110 0.000 1.042 354 Y HN -0.082 nan 8.280 nan 0.000 0.547 355 G N -1.742 107.114 108.800 0.094 0.000 2.324 355 G HA2 0.105 4.193 3.960 0.214 0.000 0.293 355 G HA3 0.105 4.193 3.960 0.214 0.000 0.293 355 G C -1.941 173.063 174.900 0.175 0.000 1.297 355 G CA -1.223 43.901 45.100 0.040 0.000 0.853 355 G HN 0.129 nan 8.290 nan 0.000 0.535 356 H N -0.207 119.058 119.070 0.324 0.000 2.800 356 H HA 0.466 5.150 4.556 0.214 0.000 0.291 356 H C 0.449 175.929 175.328 0.254 0.000 1.076 356 H CA 0.046 56.246 56.048 0.254 0.000 1.452 356 H CB 0.897 30.764 29.762 0.174 0.000 1.461 356 H HN 0.327 nan 8.280 nan 0.000 0.488 357 I N 4.048 124.766 120.570 0.247 0.000 2.371 357 I HA -0.036 4.262 4.170 0.214 0.000 0.290 357 I C 0.830 177.006 176.117 0.098 0.000 1.028 357 I CA -0.245 61.056 61.300 0.003 0.000 1.345 357 I CB 1.095 39.072 38.000 -0.038 0.000 1.407 357 I HN 0.711 nan 8.210 nan 0.000 0.501 358 M N 4.161 123.785 119.600 0.041 0.000 2.466 358 M HA 0.152 4.760 4.480 0.214 0.000 0.265 358 M C 0.440 176.761 176.300 0.035 0.000 1.122 358 M CA 0.941 56.275 55.300 0.056 0.000 1.157 358 M CB -0.281 32.354 32.600 0.059 0.000 1.352 358 M HN 0.621 nan 8.290 nan 0.000 0.464 359 Q N 0.035 119.843 119.800 0.012 0.000 2.386 359 Q HA 0.553 5.021 4.340 0.214 0.000 0.274 359 Q C -2.055 173.956 176.000 0.019 0.000 1.011 359 Q CA -0.274 55.541 55.803 0.021 0.000 0.867 359 Q CB 2.757 31.507 28.738 0.021 0.000 1.409 359 Q HN 0.247 nan 8.270 nan 0.000 0.395 360 I N 2.959 123.558 120.570 0.048 0.000 2.447 360 I HA 0.441 4.739 4.170 0.214 0.000 0.287 360 I C -1.098 175.076 176.117 0.096 0.000 1.023 360 I CA -0.746 60.598 61.300 0.072 0.000 1.083 360 I CB 2.114 40.171 38.000 0.095 0.000 1.245 360 I HN 0.602 nan 8.210 nan 0.000 0.434 361 N N 6.688 125.478 118.700 0.151 0.000 2.284 361 N HA 0.681 5.549 4.740 0.214 0.000 0.300 361 N C -1.227 174.428 175.510 0.242 0.000 1.047 361 N CA -0.607 52.553 53.050 0.183 0.000 0.821 361 N CB 2.674 41.270 38.487 0.183 0.000 1.337 361 N HN 0.404 nan 8.380 nan 0.000 0.482 362 I N 1.504 122.177 120.570 0.172 0.000 2.436 362 I HA 0.309 4.607 4.170 0.214 0.000 0.289 362 I C -0.488 175.719 176.117 0.150 0.000 1.010 362 I CA -0.689 60.693 61.300 0.137 0.000 1.098 362 I CB 1.707 39.738 38.000 0.051 0.000 1.266 362 I HN 0.320 nan 8.210 nan 0.000 0.434 363 K N 6.694 127.212 120.400 0.196 0.000 2.592 363 K HA 0.408 4.857 4.320 0.214 0.000 0.212 363 K C 0.005 176.610 176.600 0.008 0.000 1.013 363 K CA -0.265 56.115 56.287 0.156 0.000 1.034 363 K CB -0.036 32.644 32.500 0.301 0.000 1.292 363 K HN 0.675 nan 8.250 nan 0.000 0.521 364 N N 1.370 120.034 118.700 -0.060 0.000 1.424 364 N HA -0.366 4.502 4.740 0.214 0.000 0.147 364 N C 0.828 176.205 175.510 -0.222 0.000 0.709 364 N CA 2.190 55.147 53.050 -0.154 0.000 1.052 364 N CB -1.438 36.933 38.487 -0.195 0.000 1.281 364 N HN 0.478 nan 8.380 nan 0.000 0.478 365 A N 1.045 123.634 122.820 -0.385 0.000 2.168 365 A HA 0.192 4.641 4.320 0.214 0.000 0.215 365 A C 0.698 178.159 177.584 -0.206 0.000 1.152 365 A CA 0.639 52.468 52.037 -0.347 0.000 0.716 365 A CB -0.527 18.239 19.000 -0.390 0.000 0.794 365 A HN 0.346 nan 8.150 nan 0.000 0.465 366 F N -0.315 119.566 119.950 -0.114 0.000 2.420 366 F HA 0.555 5.210 4.527 0.212 0.000 0.342 366 F C 0.896 176.483 175.800 -0.355 0.000 1.113 366 F CA -0.741 57.103 58.000 -0.259 0.000 1.059 366 F CB 1.662 40.672 39.000 0.017 0.000 1.128 366 F HN 0.100 nan 8.300 nan 0.000 0.475 367 G N 2.532 111.064 108.800 -0.447 0.000 2.448 367 G HA2 0.702 4.791 3.960 0.214 0.000 0.324 367 G HA3 0.702 4.791 3.960 0.214 0.000 0.324 367 G C -1.818 172.683 174.900 -0.666 0.000 1.203 367 G CA -0.500 44.384 45.100 -0.360 0.000 0.954 367 G HN 0.470 nan 8.290 nan 0.000 0.480 368 F N 1.004 120.968 119.950 0.023 0.000 2.536 368 F HA 0.486 5.143 4.527 0.218 0.000 0.322 368 F C 0.017 175.793 175.800 -0.041 0.000 1.144 368 F CA -0.708 57.309 58.000 0.028 0.000 0.924 368 F CB 2.317 41.363 39.000 0.077 0.000 1.181 368 F HN 0.128 nan 8.300 nan 0.000 0.438 369 I N 3.121 123.709 120.570 0.031 0.000 2.382 369 I HA 0.265 4.564 4.170 0.214 0.000 0.285 369 I C -0.703 175.334 176.117 -0.134 0.000 1.007 369 I CA -0.860 60.361 61.300 -0.132 0.000 1.142 369 I CB 1.815 39.612 38.000 -0.338 0.000 1.289 369 I HN 0.490 nan 8.210 nan 0.000 0.453 370 Q N 6.278 126.014 119.800 -0.107 0.000 2.349 370 Q HA 0.422 4.890 4.340 0.214 0.000 0.254 370 Q C -1.353 174.580 176.000 -0.112 0.000 0.980 370 Q CA 0.069 55.855 55.803 -0.028 0.000 0.924 370 Q CB 0.603 29.354 28.738 0.022 0.000 1.209 370 Q HN 0.364 nan 8.270 nan 0.000 0.445 371 F N 1.073 121.070 119.950 0.079 0.000 2.364 371 F HA 0.213 4.868 4.527 0.213 0.000 0.316 371 F C 1.354 177.207 175.800 0.088 0.000 1.133 371 F CA -0.328 57.728 58.000 0.093 0.000 1.051 371 F CB 0.761 39.809 39.000 0.080 0.000 1.342 371 F HN 0.660 nan 8.300 nan 0.000 0.507 372 D N -0.912 119.692 120.400 0.340 0.000 2.328 372 D HA 0.084 4.853 4.640 0.214 0.000 0.221 372 D C -0.754 175.644 176.300 0.165 0.000 1.072 372 D CA 0.103 54.230 54.000 0.211 0.000 0.850 372 D CB -0.870 40.048 40.800 0.195 0.000 0.922 372 D HN 0.649 nan 8.370 nan 0.000 0.516 373 N N -1.991 116.809 118.700 0.168 0.000 2.859 373 N HA 0.252 5.121 4.740 0.214 0.000 0.250 373 N C -2.697 172.844 175.510 0.052 0.000 1.341 373 N CA -1.211 51.892 53.050 0.089 0.000 0.881 373 N CB 1.460 39.984 38.487 0.062 0.000 1.516 373 N HN -0.356 nan 8.380 nan 0.000 0.503 374 P HA -0.093 nan 4.420 nan 0.000 0.227 374 P C 0.928 178.197 177.300 -0.053 0.000 1.161 374 P CA 1.037 64.136 63.100 -0.001 0.000 0.788 374 P CB 0.423 32.127 31.700 0.007 0.000 0.822 375 Q N 0.863 120.628 119.800 -0.059 0.000 2.124 375 Q HA -0.081 4.388 4.340 0.214 0.000 0.202 375 Q C 2.316 178.220 176.000 -0.159 0.000 0.977 375 Q CA 1.862 57.616 55.803 -0.080 0.000 0.850 375 Q CB -1.131 27.576 28.738 -0.050 0.000 0.901 375 Q HN 0.059 nan 8.270 nan 0.000 0.429 376 S N -0.885 114.662 115.700 -0.255 0.000 2.370 376 S HA -0.143 4.456 4.470 0.214 0.000 0.226 376 S C 1.856 176.062 174.600 -0.656 0.000 1.033 376 S CA 1.295 59.173 58.200 -0.537 0.000 1.011 376 S CB -0.377 62.255 63.200 -0.948 0.000 0.852 376 S HN 0.280 nan 8.310 nan 0.000 0.457 377 V N 1.775 121.420 119.914 -0.448 0.000 2.295 377 V HA -0.165 4.083 4.120 0.214 0.000 0.246 377 V C 2.454 178.439 176.094 -0.182 0.000 1.049 377 V CA 1.631 63.793 62.300 -0.231 0.000 1.024 377 V CB -0.585 31.218 31.823 -0.034 0.000 0.648 377 V HN 0.382 nan 8.190 nan 0.000 0.447 378 R N -0.018 120.395 120.500 -0.145 0.000 2.081 378 R HA -0.166 4.302 4.340 0.214 0.000 0.235 378 R C 2.092 178.306 176.300 -0.144 0.000 1.131 378 R CA 1.799 57.834 56.100 -0.109 0.000 0.960 378 R CB -0.487 29.769 30.300 -0.073 0.000 0.856 378 R HN 0.530 nan 8.270 nan 0.000 0.436 379 D N 0.523 120.818 120.400 -0.175 0.000 2.117 379 D HA -0.115 4.653 4.640 0.214 0.000 0.197 379 D C 1.808 177.842 176.300 -0.443 0.000 0.987 379 D CA 1.455 55.349 54.000 -0.176 0.000 0.829 379 D CB -0.279 40.499 40.800 -0.037 0.000 0.961 379 D HN 0.232 nan 8.370 nan 0.000 0.460 380 A N 0.687 123.133 122.820 -0.623 0.000 1.902 380 A HA -0.146 4.303 4.320 0.214 0.000 0.217 380 A C 2.373 179.756 177.584 -0.334 0.000 1.181 380 A CA 0.988 52.543 52.037 -0.804 0.000 0.623 380 A CB -0.743 18.074 19.000 -0.305 0.000 0.818 380 A HN 0.191 nan 8.150 nan 0.000 0.443 381 I N -0.426 120.030 120.570 -0.190 0.000 2.179 381 I HA -0.208 4.090 4.170 0.214 0.000 0.242 381 I C 2.465 178.532 176.117 -0.083 0.000 1.088 381 I CA 1.274 62.522 61.300 -0.087 0.000 1.357 381 I CB -0.301 37.664 38.000 -0.059 0.000 1.051 381 I HN 0.270 nan 8.210 nan 0.000 0.409 382 E N 0.145 120.282 120.200 -0.106 0.000 2.072 382 E HA -0.173 4.306 4.350 0.214 0.000 0.191 382 E C 2.352 178.919 176.600 -0.054 0.000 0.985 382 E CA 1.336 57.697 56.400 -0.065 0.000 0.801 382 E CB -0.347 29.320 29.700 -0.055 0.000 0.750 382 E HN 0.531 nan 8.360 nan 0.000 0.452 383 C N 0.796 120.041 119.300 -0.091 0.000 2.519 383 C HA 0.072 4.660 4.460 0.214 0.000 0.281 383 C C 2.285 177.268 174.990 -0.012 0.000 1.331 383 C CA 0.008 59.015 59.018 -0.018 0.000 1.725 383 C CB -0.229 27.571 27.740 0.100 0.000 2.079 383 C HN 0.342 nan 8.230 nan 0.000 0.496 384 E N 1.171 121.335 120.200 -0.060 0.000 2.371 384 E HA -0.014 4.464 4.350 0.214 0.000 0.194 384 E C 2.156 178.768 176.600 0.020 0.000 1.012 384 E CA 0.470 56.866 56.400 -0.007 0.000 0.860 384 E CB -0.334 29.379 29.700 0.022 0.000 0.811 384 E HN 0.502 nan 8.360 nan 0.000 0.502 385 S N 1.321 117.029 115.700 0.012 0.000 2.419 385 S HA -0.134 4.464 4.470 0.214 0.000 0.233 385 S C 1.642 176.249 174.600 0.012 0.000 1.016 385 S CA 0.821 59.033 58.200 0.019 0.000 0.974 385 S CB -0.050 63.155 63.200 0.009 0.000 0.786 385 S HN 0.355 nan 8.310 nan 0.000 0.492 386 Q N 0.224 120.027 119.800 0.004 0.000 2.444 386 Q HA 0.132 4.600 4.340 0.214 0.000 0.206 386 Q C -0.019 175.980 176.000 -0.002 0.000 0.948 386 Q CA 0.471 56.275 55.803 0.002 0.000 0.946 386 Q CB 0.281 29.019 28.738 0.001 0.000 1.027 386 Q HN 0.403 nan 8.270 nan 0.000 0.513 387 E N 0.331 120.528 120.200 -0.006 0.000 2.222 387 E HA 0.330 4.808 4.350 0.214 0.000 0.267 387 E C -0.289 176.299 176.600 -0.019 0.000 0.963 387 E CA -0.515 55.872 56.400 -0.021 0.000 0.837 387 E CB 1.231 30.906 29.700 -0.041 0.000 1.183 387 E HN 0.023 nan 8.360 nan 0.000 0.403 388 M N 1.867 121.447 119.600 -0.032 0.000 2.209 388 M HA 0.347 4.955 4.480 0.214 0.000 0.355 388 M C -0.371 175.887 176.300 -0.070 0.000 1.171 388 M CA -0.299 54.985 55.300 -0.028 0.000 1.069 388 M CB 0.167 32.753 32.600 -0.024 0.000 1.622 388 M HN 0.200 nan 8.290 nan 0.000 0.459 389 N N 2.905 121.575 118.700 -0.051 0.000 2.260 389 N HA 0.408 5.276 4.740 0.214 0.000 0.293 389 N C -0.678 174.817 175.510 -0.025 0.000 1.058 389 N CA -0.316 52.626 53.050 -0.179 0.000 0.824 389 N CB 1.853 40.226 38.487 -0.190 0.000 1.551 389 N HN 0.614 nan 8.380 nan 0.000 0.475 390 F N 0.705 120.651 119.950 -0.006 0.000 3.093 390 F HA -0.221 4.313 4.527 0.011 0.000 0.287 390 F C 1.426 177.225 175.800 -0.003 0.000 0.882 390 F CA 0.920 58.919 58.000 -0.001 0.000 1.063 390 F CB -2.102 36.901 39.000 0.004 0.000 1.097 390 F HN 0.843 nan 8.300 nan 0.000 0.604 391 G N -0.128 108.725 108.800 0.088 0.000 2.168 391 G HA2 -0.318 3.770 3.960 0.214 0.000 0.257 391 G HA3 -0.318 3.770 3.960 0.214 0.000 0.257 391 G C 0.228 175.166 174.900 0.063 0.000 0.997 391 G CA 0.752 45.888 45.100 0.059 0.000 0.708 391 G HN 0.929 nan 8.290 nan 0.000 0.520 392 K N -1.470 118.980 120.400 0.083 0.000 2.499 392 K HA 0.696 5.144 4.320 0.214 0.000 0.277 392 K C -0.879 175.760 176.600 0.065 0.000 1.025 392 K CA -1.308 55.021 56.287 0.071 0.000 0.900 392 K CB 1.320 33.868 32.500 0.081 0.000 1.494 392 K HN 0.021 nan 8.250 nan 0.000 0.442 393 K N 1.777 122.208 120.400 0.051 0.000 2.253 393 K HA 0.320 4.768 4.320 0.214 0.000 0.277 393 K C -0.506 176.128 176.600 0.057 0.000 1.053 393 K CA -0.461 55.854 56.287 0.047 0.000 0.892 393 K CB 0.835 33.354 32.500 0.031 0.000 1.102 393 K HN 0.357 nan 8.250 nan 0.000 0.469 394 L N 3.197 124.466 121.223 0.077 0.000 2.380 394 L HA 0.201 4.670 4.340 0.214 0.000 0.273 394 L C 0.243 177.135 176.870 0.037 0.000 1.138 394 L CA -0.708 54.178 54.840 0.076 0.000 0.832 394 L CB 0.821 42.967 42.059 0.145 0.000 1.124 394 L HN 0.383 nan 8.230 nan 0.000 0.454 395 I N 4.613 125.182 120.570 -0.002 0.000 2.421 395 I HA 0.173 4.471 4.170 0.214 0.000 0.291 395 I C 0.308 176.383 176.117 -0.070 0.000 1.089 395 I CA -0.076 61.213 61.300 -0.018 0.000 1.354 395 I CB -0.229 37.763 38.000 -0.013 0.000 1.413 395 I HN 0.366 nan 8.210 nan 0.000 0.513 396 L N 6.457 127.670 121.223 -0.017 0.000 2.356 396 L HA 0.698 5.166 4.340 0.214 0.000 0.277 396 L C -0.190 176.692 176.870 0.021 0.000 0.996 396 L CA -0.489 54.333 54.840 -0.031 0.000 0.822 396 L CB 1.608 43.672 42.059 0.009 0.000 1.256 396 L HN 0.527 nan 8.230 nan 0.000 0.413 397 E N 2.189 122.427 120.200 0.064 0.000 2.433 397 E HA 0.369 4.848 4.350 0.214 0.000 0.278 397 E C -1.105 175.554 176.600 0.097 0.000 0.976 397 E CA -0.848 55.615 56.400 0.106 0.000 0.793 397 E CB 2.960 32.776 29.700 0.193 0.000 1.311 397 E HN 0.120 nan 8.360 nan 0.000 0.460 398 V N 1.492 121.439 119.914 0.056 0.000 2.529 398 V HA 0.024 4.272 4.120 0.214 0.000 0.292 398 V C 0.811 176.940 176.094 0.059 0.000 1.028 398 V CA 0.181 62.511 62.300 0.050 0.000 1.074 398 V CB 0.999 32.834 31.823 0.020 0.000 0.958 398 V HN 0.588 nan 8.190 nan 0.000 0.481 399 S N 3.397 119.155 115.700 0.097 0.000 2.549 399 S HA 0.161 4.759 4.470 0.214 0.000 0.279 399 S C 1.152 175.759 174.600 0.012 0.000 1.321 399 S CA -0.033 58.222 58.200 0.092 0.000 1.054 399 S CB 0.826 64.165 63.200 0.232 0.000 0.899 399 S HN 1.046 nan 8.310 nan 0.000 0.497 400 S N 2.781 118.440 115.700 -0.068 0.000 2.539 400 S HA 0.192 4.790 4.470 0.214 0.000 0.221 400 S C 0.601 175.155 174.600 -0.076 0.000 0.987 400 S CA -0.336 57.818 58.200 -0.076 0.000 0.929 400 S CB 0.083 63.213 63.200 -0.117 0.000 0.832 400 S HN 0.573 nan 8.310 nan 0.000 0.492 401 S N 2.707 118.370 115.700 -0.062 0.000 2.510 401 S HA 0.312 4.911 4.470 0.214 0.000 0.279 401 S C 0.064 174.609 174.600 -0.091 0.000 1.284 401 S CA -0.551 57.596 58.200 -0.089 0.000 1.059 401 S CB -0.056 63.083 63.200 -0.103 0.000 0.901 401 S HN 0.477 nan 8.310 nan 0.000 0.491 402 N N 0.000 118.646 118.700 -0.090 0.000 1.763 402 N HA 0.000 4.868 4.740 0.214 0.000 0.220 402 N CA 0.000 53.004 53.050 -0.076 0.000 0.885 402 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 402 N HN 0.000 nan 8.380 nan 0.000 0.667